data_15100_sparta save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15100 _Entry.PDB_ID 2JNE _Entry.NMR_STAR_version 3.0.9.100 save_ save_delta_chem_shifts_single _Entity_delta_chem_shifts.Sf_category delta_chem_shifts _Entity_delta_chem_shifts.Sf_framecode delta_chem_shifts_single _Entity_delta_chem_shifts.Conformer_type "single" _Entity_delta_chem_shifts.Conformer_count 20 _Entity_delta_chem_shifts.Best_conformer 1 _Entity_delta_chem_shifts.ID 1 loop_ _Delta_CS.Assigned_chem_shift_list_ID _Delta_CS.Atom_chem_shift_ID _Delta_CS.Assembly_atom_ID _Delta_CS.Conformer_ID _Delta_CS.Entity_assembly_ID _Delta_CS.Entity_ID _Delta_CS.PDB_asym_ID _Delta_CS.Comp_index_ID _Delta_CS.Seq_ID _Delta_CS.Comp_ID _Delta_CS.Atom_ID _Delta_CS.Atom_type _Delta_CS.Auth_seq_ID _Delta_CS.Original_CS_value _Delta_CS.Sparta_CS_value _Delta_CS.Delta_CS_value _Delta_CS.Entity_delta_chem_shifts_ID 1 12 . 1 1 1 A 32 32 GLU H H 2 8.370 8.071 0.299 1 1 13 . 1 1 1 A 32 32 GLU HA H 2 4.280 4.236 0.044 1 1 18 . 1 1 1 A 32 32 GLU C C 2 175.100 174.785 0.315 1 1 19 . 1 1 1 A 32 32 GLU CA C 2 56.100 58.488 -2.388 1 1 20 . 1 1 1 A 32 32 GLU CB C 2 30.700 28.318 2.382 1 1 22 . 1 1 1 A 32 32 GLU N N 2 122.200 118.089 4.111 1 1 23 . 1 1 1 A 33 33 LEU H H 3 8.530 8.424 0.106 1 1 24 . 1 1 1 A 33 33 LEU HA H 3 4.600 4.808 -0.208 1 1 34 . 1 1 1 A 33 33 LEU C C 3 175.700 175.857 -0.157 1 1 35 . 1 1 1 A 33 33 LEU CA C 3 53.700 53.777 -0.077 1 1 36 . 1 1 1 A 33 33 LEU CB C 3 44.800 43.796 1.004 1 1 40 . 1 1 1 A 33 33 LEU N N 3 123.500 121.712 1.788 1 1 41 . 1 1 1 A 34 34 HIS H H 4 8.420 8.934 -0.514 1 1 42 . 1 1 1 A 34 34 HIS HA H 4 4.820 5.683 -0.863 1 1 46 . 1 1 1 A 34 34 HIS C C 4 173.500 175.227 -1.727 1 1 47 . 1 1 1 A 34 34 HIS CA C 4 55.300 54.208 1.092 1 1 48 . 1 1 1 A 34 34 HIS CB C 4 32.300 32.594 -0.294 1 1 50 . 1 1 1 A 34 34 HIS N N 4 119.600 121.092 -1.492 1 1 51 . 1 1 1 A 35 35 CYS H H 5 9.320 8.556 0.764 1 1 52 . 1 1 1 A 35 35 CYS HA H 5 4.310 4.579 -0.269 1 1 55 . 1 1 1 A 35 35 CYS CA C 5 57.300 58.580 -1.280 1 1 56 . 1 1 1 A 35 35 CYS CB C 5 31.900 26.961 4.939 1 1 57 . 1 1 1 A 35 35 CYS N N 5 125.600 121.460 4.140 1 1 58 . 1 1 1 A 36 36 PRO HA H 6 4.460 4.560 -0.100 1 1 65 . 1 1 1 A 36 36 PRO C C 6 177.000 176.864 0.136 1 1 66 . 1 1 1 A 36 36 PRO CA C 6 64.200 63.906 0.294 1 1 67 . 1 1 1 A 36 36 PRO CB C 6 32.300 31.926 0.374 1 1 70 . 1 1 1 A 37 37 GLN H H 7 9.280 8.208 1.072 1 1 71 . 1 1 1 A 37 37 GLN HA H 7 4.510 4.602 -0.092 1 1 78 . 1 1 1 A 37 37 GLN C C 7 177.600 175.611 1.989 1 1 79 . 1 1 1 A 37 37 GLN CA C 7 57.400 57.352 0.048 1 1 80 . 1 1 1 A 37 37 GLN CB C 7 29.900 29.965 -0.065 1 1 83 . 1 1 1 A 37 37 GLN N N 7 119.800 118.369 1.431 1 1 85 . 1 1 1 A 38 38 CYS H H 8 8.770 8.146 0.624 1 1 86 . 1 1 1 A 38 38 CYS HA H 8 5.040 4.560 0.480 1 1 89 . 1 1 1 A 38 38 CYS C C 8 176.400 174.894 1.506 1 1 90 . 1 1 1 A 38 38 CYS CA C 8 59.200 58.517 0.683 1 1 91 . 1 1 1 A 38 38 CYS CB C 8 32.800 26.809 5.991 1 1 92 . 1 1 1 A 38 38 CYS N N 8 119.800 117.039 2.761 1 1 93 . 1 1 1 A 39 39 GLN H H 9 8.210 7.718 0.492 1 1 94 . 1 1 1 A 39 39 GLN HA H 9 4.170 4.288 -0.118 1 1 101 . 1 1 1 A 39 39 GLN C C 9 174.700 175.757 -1.057 1 1 102 . 1 1 1 A 39 39 GLN CA C 9 59.100 56.269 2.831 1 1 103 . 1 1 1 A 39 39 GLN CB C 9 26.100 28.658 -2.558 1 1 106 . 1 1 1 A 39 39 GLN N N 9 116.200 122.434 -6.234 1 1 108 . 1 1 1 A 40 40 HIS H H 10 8.670 8.607 0.063 1 1 109 . 1 1 1 A 40 40 HIS HA H 10 4.540 4.747 -0.207 1 1 113 . 1 1 1 A 40 40 HIS C C 10 175.200 174.193 1.007 1 1 114 . 1 1 1 A 40 40 HIS CA C 10 58.000 54.669 3.331 1 1 115 . 1 1 1 A 40 40 HIS CB C 10 31.200 34.368 -3.168 1 1 117 . 1 1 1 A 40 40 HIS N N 10 123.200 120.874 2.326 1 1 118 . 1 1 1 A 41 41 VAL H H 11 8.180 8.921 -0.741 1 1 119 . 1 1 1 A 41 41 VAL HA H 11 3.880 4.224 -0.344 1 1 127 . 1 1 1 A 41 41 VAL C C 11 176.300 175.897 0.403 1 1 128 . 1 1 1 A 41 41 VAL CA C 11 64.100 63.153 0.947 1 1 129 . 1 1 1 A 41 41 VAL CB C 11 32.100 32.090 0.010 1 1 132 . 1 1 1 A 41 41 VAL N N 11 123.400 120.804 2.596 1 1 133 . 1 1 1 A 42 42 LEU H H 12 8.340 9.022 -0.682 1 1 134 . 1 1 1 A 42 42 LEU HA H 12 4.480 4.823 -0.343 1 1 144 . 1 1 1 A 42 42 LEU C C 12 176.700 174.708 1.992 1 1 145 . 1 1 1 A 42 42 LEU CA C 12 54.300 53.857 0.443 1 1 146 . 1 1 1 A 42 42 LEU CB C 12 43.800 42.324 1.476 1 1 150 . 1 1 1 A 42 42 LEU N N 12 126.600 129.512 -2.912 1 1 151 . 1 1 1 A 43 43 ASP H H 13 8.660 9.135 -0.475 1 1 152 . 1 1 1 A 43 43 ASP HA H 13 4.910 4.900 0.010 1 1 155 . 1 1 1 A 43 43 ASP C C 13 175.700 174.617 1.083 1 1 156 . 1 1 1 A 43 43 ASP CA C 13 53.800 53.234 0.566 1 1 157 . 1 1 1 A 43 43 ASP CB C 13 42.400 40.976 1.424 1 1 158 . 1 1 1 A 43 43 ASP N N 13 121.800 125.763 -3.963 1 1 159 . 1 1 1 A 44 44 GLN H H 14 8.740 8.967 -0.227 1 1 160 . 1 1 1 A 44 44 GLN HA H 14 4.800 4.965 -0.165 1 1 167 . 1 1 1 A 44 44 GLN C C 14 175.000 174.629 0.371 1 1 168 . 1 1 1 A 44 44 GLN CA C 14 55.700 54.951 0.749 1 1 169 . 1 1 1 A 44 44 GLN CB C 14 30.600 30.405 0.195 1 1 172 . 1 1 1 A 44 44 GLN N N 14 122.600 126.171 -3.571 1 1 174 . 1 1 1 A 45 45 ASP H H 15 8.460 9.514 -1.054 1 1 175 . 1 1 1 A 45 45 ASP HA H 15 4.640 4.977 -0.337 1 1 178 . 1 1 1 A 45 45 ASP CA C 15 54.000 52.441 1.559 1 1 179 . 1 1 1 A 45 45 ASP CB C 15 42.800 43.381 -0.581 1 1 180 . 1 1 1 A 45 45 ASP N N 15 122.800 123.009 -0.209 1 1 181 . 1 1 1 A 46 46 ASN HA H 16 4.330 4.642 -0.312 1 1 186 . 1 1 1 A 46 46 ASN CA C 16 54.400 54.171 0.229 1 1 187 . 1 1 1 A 46 46 ASN CB C 16 38.500 37.736 0.764 1 1 189 . 1 1 1 A 47 47 GLY H H 17 8.360 7.964 0.396 1 1 190 . 1 1 1 A 47 47 GLY HA2 H 17 2.960 3.186 -0.226 1 1 191 . 1 1 1 A 47 47 GLY HA3 H 17 3.270 3.713 -0.443 1 1 192 . 1 1 1 A 47 47 GLY C C 17 173.500 173.173 0.327 1 1 193 . 1 1 1 A 47 47 GLY CA C 17 45.500 45.464 0.036 1 1 194 . 1 1 1 A 47 47 GLY N N 17 106.800 111.953 -5.153 1 1 195 . 1 1 1 A 48 48 HIS H H 18 7.940 7.417 0.523 1 1 196 . 1 1 1 A 48 48 HIS HA H 18 5.050 4.955 0.095 1 1 201 . 1 1 1 A 48 48 HIS C C 18 173.400 173.875 -0.475 1 1 202 . 1 1 1 A 48 48 HIS CA C 18 54.700 54.294 0.406 1 1 203 . 1 1 1 A 48 48 HIS CB C 18 32.400 34.188 -1.788 1 1 205 . 1 1 1 A 48 48 HIS N N 18 119.100 117.027 2.073 1 1 206 . 1 1 1 A 49 49 ALA H H 19 8.940 8.846 0.094 1 1 207 . 1 1 1 A 49 49 ALA HA H 19 5.180 5.137 0.043 1 1 211 . 1 1 1 A 49 49 ALA C C 19 175.300 175.639 -0.339 1 1 212 . 1 1 1 A 49 49 ALA CA C 19 50.600 50.885 -0.285 1 1 213 . 1 1 1 A 49 49 ALA CB C 19 22.200 20.599 1.601 1 1 214 . 1 1 1 A 49 49 ALA N N 19 124.700 123.712 0.988 1 1 215 . 1 1 1 A 50 50 ARG H H 20 8.540 8.918 -0.378 1 1 216 . 1 1 1 A 50 50 ARG HA H 20 5.180 4.830 0.350 1 1 223 . 1 1 1 A 50 50 ARG C C 20 174.400 175.927 -1.527 1 1 224 . 1 1 1 A 50 50 ARG CA C 20 54.200 55.589 -1.389 1 1 225 . 1 1 1 A 50 50 ARG CB C 20 34.200 31.930 2.270 1 1 228 . 1 1 1 A 50 50 ARG N N 20 120.000 122.837 -2.837 1 1 229 . 1 1 1 A 51 51 CYS H H 21 8.940 8.920 0.020 1 1 230 . 1 1 1 A 51 51 CYS HA H 21 4.660 4.678 -0.018 1 1 233 . 1 1 1 A 51 51 CYS C C 21 178.000 175.027 2.973 1 1 234 . 1 1 1 A 51 51 CYS CA C 21 59.100 57.580 1.520 1 1 235 . 1 1 1 A 51 51 CYS CB C 21 31.700 27.255 4.445 1 1 236 . 1 1 1 A 51 51 CYS N N 21 127.700 122.747 4.953 1 1 237 . 1 1 1 A 52 52 ARG H H 22 9.320 8.298 1.022 1 1 238 . 1 1 1 A 52 52 ARG HA H 22 4.130 4.248 -0.118 1 1 245 . 1 1 1 A 52 52 ARG C C 22 176.400 176.064 0.336 1 1 246 . 1 1 1 A 52 52 ARG CA C 22 57.900 56.470 1.430 1 1 247 . 1 1 1 A 52 52 ARG CB C 22 30.300 30.709 -0.409 1 1 250 . 1 1 1 A 52 52 ARG N N 22 130.200 126.560 3.640 1 1 251 . 1 1 1 A 53 53 SER H H 23 8.720 8.696 0.024 1 1 252 . 1 1 1 A 53 53 SER HA H 23 4.360 3.999 0.361 1 1 255 . 1 1 1 A 53 53 SER C C 23 176.000 173.888 2.112 1 1 256 . 1 1 1 A 53 53 SER CA C 23 59.900 60.749 -0.849 1 1 257 . 1 1 1 A 53 53 SER CB C 23 62.900 61.141 1.759 1 1 258 . 1 1 1 A 53 53 SER N N 23 116.800 112.613 4.187 1 1 259 . 1 1 1 A 54 54 CYS H H 24 9.290 8.262 1.028 1 1 260 . 1 1 1 A 54 54 CYS C C 24 177.200 174.958 2.242 1 1 261 . 1 1 1 A 54 54 CYS N N 24 121.000 118.942 2.058 1 1 262 . 1 1 1 A 55 55 GLY H H 25 7.630 8.523 -0.893 1 1 263 . 1 1 1 A 55 55 GLY HA2 H 25 3.810 3.954 -0.144 1 1 264 . 1 1 1 A 55 55 GLY HA3 H 25 4.220 3.959 0.261 1 1 265 . 1 1 1 A 55 55 GLY CA C 25 46.000 45.084 0.916 1 1 266 . 1 1 1 A 55 55 GLY N N 25 111.500 109.146 2.354 1 1 267 . 1 1 1 A 56 56 GLU HA H 26 4.290 4.411 -0.121 1 1 272 . 1 1 1 A 56 56 GLU C C 26 175.000 175.328 -0.328 1 1 273 . 1 1 1 A 56 56 GLU CA C 26 57.500 56.729 0.771 1 1 274 . 1 1 1 A 56 56 GLU CB C 26 30.300 31.216 -0.916 1 1 275 . 1 1 1 A 57 57 PHE H H 27 8.610 8.913 -0.303 1 1 276 . 1 1 1 A 57 57 PHE HA H 27 5.210 5.466 -0.256 1 1 284 . 1 1 1 A 57 57 PHE C C 27 175.000 173.842 1.158 1 1 285 . 1 1 1 A 57 57 PHE CA C 27 57.100 56.229 0.871 1 1 286 . 1 1 1 A 57 57 PHE CB C 27 40.800 42.268 -1.468 1 1 292 . 1 1 1 A 57 57 PHE N N 27 124.500 126.427 -1.927 1 1 293 . 1 1 1 A 58 58 ILE H H 28 8.730 8.569 0.161 1 1 294 . 1 1 1 A 58 58 ILE HA H 28 4.300 4.644 -0.344 1 1 304 . 1 1 1 A 58 58 ILE C C 28 174.600 173.581 1.019 1 1 305 . 1 1 1 A 58 58 ILE CA C 28 59.700 59.400 0.300 1 1 306 . 1 1 1 A 58 58 ILE CB C 28 41.700 41.219 0.481 1 1 310 . 1 1 1 A 58 58 ILE N N 28 126.100 127.257 -1.157 1 1 311 . 1 1 1 A 59 59 GLU H H 29 8.640 8.660 -0.020 1 1 312 . 1 1 1 A 59 59 GLU HA H 29 4.290 4.830 -0.540 1 1 317 . 1 1 1 A 59 59 GLU C C 29 175.600 174.764 0.836 1 1 318 . 1 1 1 A 59 59 GLU CA C 29 56.400 54.329 2.071 1 1 319 . 1 1 1 A 59 59 GLU CB C 29 30.300 33.172 -2.872 1 1 321 . 1 1 1 A 59 59 GLU N N 29 127.100 127.254 -0.154 1 1 322 . 1 1 1 A 60 60 MET H H 30 8.410 8.604 -0.194 1 1 323 . 1 1 1 A 60 60 MET HA H 30 4.860 5.139 -0.279 1 1 331 . 1 1 1 A 60 60 MET C C 30 175.200 174.812 0.388 1 1 332 . 1 1 1 A 60 60 MET CA C 30 55.300 54.218 1.082 1 1 333 . 1 1 1 A 60 60 MET CB C 30 35.300 36.435 -1.135 1 1 336 . 1 1 1 A 60 60 MET N N 30 123.800 123.469 0.331 1 1 337 . 1 1 1 A 61 61 LYS H H 31 9.180 8.743 0.437 1 1 338 . 1 1 1 A 61 61 LYS HA H 31 4.650 4.787 -0.137 1 1 347 . 1 1 1 A 61 61 LYS C C 31 174.300 176.091 -1.791 1 1 348 . 1 1 1 A 61 61 LYS CA C 31 55.200 55.216 -0.016 1 1 349 . 1 1 1 A 61 61 LYS CB C 31 34.400 34.177 0.223 1 1 353 . 1 1 1 A 61 61 LYS N N 31 122.600 122.545 0.055 1 1 354 . 1 1 1 A 62 62 ALA H H 32 8.350 8.819 -0.469 1 1 355 . 1 1 1 A 62 62 ALA HA H 32 4.210 4.555 -0.345 1 1 359 . 1 1 1 A 62 62 ALA C C 32 176.000 176.356 -0.356 1 1 360 . 1 1 1 A 62 62 ALA CA C 32 50.900 50.996 -0.096 1 1 361 . 1 1 1 A 62 62 ALA CB C 32 21.100 19.921 1.179 1 1 362 . 1 1 1 A 62 62 ALA N N 32 127.200 126.799 0.401 1 1 363 . 1 1 1 A 63 63 LEU H H 33 9.180 8.580 0.600 1 1 364 . 1 1 1 A 63 63 LEU HA H 33 4.610 5.021 -0.411 1 1 374 . 1 1 1 A 63 63 LEU C C 33 175.000 175.815 -0.815 1 1 375 . 1 1 1 A 63 63 LEU CA C 33 52.800 53.394 -0.594 1 1 376 . 1 1 1 A 63 63 LEU CB C 33 44.200 44.536 -0.336 1 1 380 . 1 1 1 A 63 63 LEU N N 33 125.100 123.349 1.751 1 1 381 . 1 1 1 A 64 64 CYS H H 34 8.050 8.213 -0.163 1 1 382 . 1 1 1 A 64 64 CYS HA H 34 4.370 4.443 -0.073 1 1 385 . 1 1 1 A 64 64 CYS CA C 34 56.500 57.064 -0.564 1 1 386 . 1 1 1 A 64 64 CYS CB C 34 31.500 28.442 3.058 1 1 387 . 1 1 1 A 64 64 CYS N N 34 123.400 121.603 1.797 1 1 388 . 1 1 1 A 65 65 PRO HA H 35 4.240 4.091 0.149 1 1 395 . 1 1 1 A 65 65 PRO C C 35 175.500 177.018 -1.518 1 1 396 . 1 1 1 A 65 65 PRO CA C 35 63.800 65.192 -1.392 1 1 397 . 1 1 1 A 65 65 PRO CB C 35 32.000 31.630 0.370 1 1 400 . 1 1 1 A 66 66 ASP H H 36 8.790 8.587 0.203 1 1 401 . 1 1 1 A 66 66 ASP HA H 36 4.520 4.329 0.191 1 1 404 . 1 1 1 A 66 66 ASP C C 36 176.600 175.730 0.870 1 1 405 . 1 1 1 A 66 66 ASP CA C 36 56.300 54.504 1.796 1 1 406 . 1 1 1 A 66 66 ASP CB C 36 40.800 39.377 1.423 1 1 407 . 1 1 1 A 66 66 ASP N N 36 121.700 114.739 6.961 1 1 408 . 1 1 1 A 67 67 CYS H H 37 7.750 7.804 -0.054 1 1 409 . 1 1 1 A 67 67 CYS HA H 37 4.900 4.491 0.409 1 1 412 . 1 1 1 A 67 67 CYS C C 37 175.800 175.068 0.732 1 1 413 . 1 1 1 A 67 67 CYS CA C 37 58.200 59.467 -1.267 1 1 414 . 1 1 1 A 67 67 CYS CB C 37 32.800 29.837 2.963 1 1 415 . 1 1 1 A 67 67 CYS N N 37 116.000 117.357 -1.357 1 1 416 . 1 1 1 A 68 68 HIS H H 38 7.930 8.667 -0.737 1 1 417 . 1 1 1 A 68 68 HIS HA H 38 4.490 4.112 0.378 1 1 421 . 1 1 1 A 68 68 HIS C C 38 172.900 174.127 -1.227 1 1 422 . 1 1 1 A 68 68 HIS CA C 38 57.600 57.216 0.384 1 1 423 . 1 1 1 A 68 68 HIS CB C 38 26.600 26.712 -0.112 1 1 425 . 1 1 1 A 68 68 HIS N N 38 118.100 115.837 2.263 1 1 426 . 1 1 1 A 69 69 GLN H H 39 7.650 7.899 -0.249 1 1 427 . 1 1 1 A 69 69 GLN HA H 39 4.830 4.719 0.111 1 1 434 . 1 1 1 A 69 69 GLN CA C 39 53.600 52.866 0.734 1 1 435 . 1 1 1 A 69 69 GLN CB C 39 28.500 29.222 -0.722 1 1 438 . 1 1 1 A 69 69 GLN N N 39 116.700 118.273 -1.573 1 1 440 . 1 1 1 A 70 70 PRO HA H 40 4.680 4.601 0.079 1 1 447 . 1 1 1 A 70 70 PRO C C 40 176.700 177.198 -0.498 1 1 448 . 1 1 1 A 70 70 PRO CA C 40 63.900 62.899 1.001 1 1 449 . 1 1 1 A 70 70 PRO CB C 40 32.200 31.892 0.308 1 1 452 . 1 1 1 A 71 71 LEU H H 41 8.240 8.495 -0.255 1 1 453 . 1 1 1 A 71 71 LEU HA H 41 4.550 4.572 -0.022 1 1 463 . 1 1 1 A 71 71 LEU C C 41 177.700 176.607 1.093 1 1 464 . 1 1 1 A 71 71 LEU CA C 41 54.600 54.157 0.443 1 1 465 . 1 1 1 A 71 71 LEU CB C 41 43.500 42.755 0.745 1 1 469 . 1 1 1 A 71 71 LEU N N 41 124.600 122.718 1.882 1 1 470 . 1 1 1 A 72 72 GLN H H 42 9.240 9.255 -0.015 1 1 471 . 1 1 1 A 72 72 GLN HA H 42 4.540 4.651 -0.111 1 1 478 . 1 1 1 A 72 72 GLN C C 42 175.000 174.915 0.085 1 1 479 . 1 1 1 A 72 72 GLN CA C 42 55.600 55.584 0.016 1 1 480 . 1 1 1 A 72 72 GLN CB C 42 29.700 29.224 0.476 1 1 483 . 1 1 1 A 72 72 GLN N N 42 122.000 122.320 -0.320 1 1 485 . 1 1 1 A 73 73 VAL H H 43 8.570 8.661 -0.091 1 1 486 . 1 1 1 A 73 73 VAL HA H 43 4.310 4.224 0.086 1 1 494 . 1 1 1 A 73 73 VAL C C 43 175.700 175.456 0.244 1 1 495 . 1 1 1 A 73 73 VAL CA C 43 62.300 63.081 -0.781 1 1 496 . 1 1 1 A 73 73 VAL CB C 43 32.100 31.302 0.798 1 1 499 . 1 1 1 A 73 73 VAL N N 43 126.600 127.916 -1.316 1 1 500 . 1 1 1 A 74 74 LEU H H 44 9.010 9.262 -0.252 1 1 501 . 1 1 1 A 74 74 LEU HA H 44 4.540 4.753 -0.213 1 1 511 . 1 1 1 A 74 74 LEU C C 44 175.700 175.889 -0.189 1 1 512 . 1 1 1 A 74 74 LEU CA C 44 53.600 54.143 -0.543 1 1 513 . 1 1 1 A 74 74 LEU CB C 44 42.600 41.225 1.375 1 1 517 . 1 1 1 A 74 74 LEU N N 44 130.500 129.267 1.233 1 1 518 . 1 1 1 A 75 75 LYS H H 45 8.480 9.032 -0.552 1 1 519 . 1 1 1 A 75 75 LYS HA H 45 4.880 4.727 0.153 1 1 528 . 1 1 1 A 75 75 LYS C C 45 175.700 176.639 -0.939 1 1 529 . 1 1 1 A 75 75 LYS CA C 45 55.800 55.378 0.422 1 1 530 . 1 1 1 A 75 75 LYS CB C 45 33.800 33.288 0.512 1 1 534 . 1 1 1 A 75 75 LYS N N 45 124.100 125.244 -1.144 1 1 535 . 1 1 1 A 76 76 ALA H H 46 8.250 8.709 -0.459 1 1 536 . 1 1 1 A 76 76 ALA HA H 46 4.560 4.662 -0.102 1 1 540 . 1 1 1 A 76 76 ALA CA C 46 52.100 51.273 0.827 1 1 541 . 1 1 1 A 76 76 ALA CB C 46 20.900 18.897 2.003 1 1 542 . 1 1 1 A 76 76 ALA N N 46 126.600 127.041 -0.441 1 1 543 . 1 1 1 A 77 77 CYS HA H 47 4.140 4.347 -0.207 1 1 546 . 1 1 1 A 77 77 CYS CA C 47 59.900 61.100 -1.200 1 1 547 . 1 1 1 A 77 77 CYS CB C 47 25.900 27.333 -1.433 1 1 548 . 1 1 1 A 78 78 GLY HA2 H 48 3.720 3.885 -0.165 1 1 549 . 1 1 1 A 78 78 GLY HA3 H 48 4.110 3.887 0.223 1 1 550 . 1 1 1 A 78 78 GLY C C 48 173.300 174.168 -0.868 1 1 551 . 1 1 1 A 78 78 GLY CA C 48 45.600 47.148 -1.548 1 1 552 . 1 1 1 A 79 79 ALA H H 49 7.830 7.773 0.057 1 1 553 . 1 1 1 A 79 79 ALA HA H 49 4.660 4.574 0.086 1 1 557 . 1 1 1 A 79 79 ALA C C 49 176.200 175.485 0.715 1 1 558 . 1 1 1 A 79 79 ALA CA C 49 51.300 50.801 0.499 1 1 559 . 1 1 1 A 79 79 ALA CB C 49 21.400 22.543 -1.143 1 1 560 . 1 1 1 A 79 79 ALA N N 49 124.100 122.807 1.293 1 1 561 . 1 1 1 A 80 80 VAL H H 50 8.090 8.778 -0.688 1 1 562 . 1 1 1 A 80 80 VAL HA H 50 4.630 4.946 -0.316 1 1 570 . 1 1 1 A 80 80 VAL C C 50 174.300 174.170 0.130 1 1 571 . 1 1 1 A 80 80 VAL CA C 50 61.500 60.860 0.640 1 1 572 . 1 1 1 A 80 80 VAL CB C 50 34.200 34.750 -0.550 1 1 575 . 1 1 1 A 80 80 VAL N N 50 119.800 120.825 -1.025 1 1 576 . 1 1 1 A 81 81 ASP H H 51 8.550 8.952 -0.402 1 1 577 . 1 1 1 A 81 81 ASP HA H 51 5.080 5.318 -0.238 1 1 580 . 1 1 1 A 81 81 ASP C C 51 173.600 174.573 -0.973 1 1 581 . 1 1 1 A 81 81 ASP CA C 51 52.900 52.798 0.102 1 1 582 . 1 1 1 A 81 81 ASP CB C 51 45.500 43.422 2.078 1 1 583 . 1 1 1 A 81 81 ASP N N 51 125.500 127.373 -1.873 1 1 584 . 1 1 1 A 82 82 TYR H H 52 8.970 9.005 -0.035 1 1 585 . 1 1 1 A 82 82 TYR HA H 52 5.140 5.398 -0.258 1 1 592 . 1 1 1 A 82 82 TYR C C 52 174.600 174.566 0.034 1 1 593 . 1 1 1 A 82 82 TYR CA C 52 57.400 56.045 1.355 1 1 594 . 1 1 1 A 82 82 TYR CB C 52 41.200 39.656 1.544 1 1 599 . 1 1 1 A 82 82 TYR N N 52 118.700 120.383 -1.683 1 1 600 . 1 1 1 A 83 83 PHE H H 53 9.210 9.305 -0.095 1 1 601 . 1 1 1 A 83 83 PHE HA H 53 5.080 5.169 -0.089 1 1 609 . 1 1 1 A 83 83 PHE C C 53 173.200 174.161 -0.961 1 1 610 . 1 1 1 A 83 83 PHE CA C 53 56.600 57.132 -0.532 1 1 611 . 1 1 1 A 83 83 PHE CB C 53 44.400 41.332 3.068 1 1 617 . 1 1 1 A 83 83 PHE N N 53 123.300 125.866 -2.566 1 1 618 . 1 1 1 A 84 84 CYS H H 54 9.130 8.699 0.431 1 1 619 . 1 1 1 A 84 84 CYS HA H 54 4.820 4.365 0.455 1 1 622 . 1 1 1 A 84 84 CYS C C 54 175.900 173.229 2.671 1 1 623 . 1 1 1 A 84 84 CYS CA C 54 58.300 58.232 0.068 1 1 624 . 1 1 1 A 84 84 CYS CB C 54 29.700 27.099 2.601 1 1 625 . 1 1 1 A 84 84 CYS N N 54 131.000 126.715 4.285 1 1 626 . 1 1 1 A 85 85 GLN H H 55 9.500 8.411 1.089 1 1 627 . 1 1 1 A 85 85 GLN HA H 55 4.200 4.293 -0.093 1 1 634 . 1 1 1 A 85 85 GLN C C 55 174.700 175.992 -1.292 1 1 635 . 1 1 1 A 85 85 GLN CA C 55 56.700 55.635 1.065 1 1 636 . 1 1 1 A 85 85 GLN CB C 55 29.000 28.318 0.682 1 1 639 . 1 1 1 A 85 85 GLN N N 55 129.000 127.905 1.095 1 1 641 . 1 1 1 A 86 86 HIS H H 56 8.880 8.153 0.727 1 1 642 . 1 1 1 A 86 86 HIS HA H 56 4.600 4.577 0.023 1 1 646 . 1 1 1 A 86 86 HIS C C 56 175.000 175.583 -0.583 1 1 647 . 1 1 1 A 86 86 HIS CA C 56 55.300 56.498 -1.198 1 1 648 . 1 1 1 A 86 86 HIS CB C 56 30.300 32.784 -2.484 1 1 650 . 1 1 1 A 86 86 HIS N N 56 122.500 125.131 -2.631 1 1 651 . 1 1 1 A 87 87 GLY H H 57 7.290 7.711 -0.421 1 1 652 . 1 1 1 A 87 87 GLY HA2 H 57 3.480 3.850 -0.370 1 1 653 . 1 1 1 A 87 87 GLY HA3 H 57 4.170 3.900 0.270 1 1 654 . 1 1 1 A 87 87 GLY C C 57 175.800 174.181 1.619 1 1 655 . 1 1 1 A 87 87 GLY CA C 57 45.100 45.583 -0.483 1 1 656 . 1 1 1 A 87 87 GLY N N 57 105.800 107.938 -2.138 1 1 657 . 1 1 1 A 88 88 HIS H H 58 7.490 8.121 -0.631 1 1 658 . 1 1 1 A 88 88 HIS HA H 58 4.680 4.696 -0.016 1 1 663 . 1 1 1 A 88 88 HIS C C 58 174.200 175.092 -0.892 1 1 664 . 1 1 1 A 88 88 HIS CA C 58 59.900 56.762 3.138 1 1 665 . 1 1 1 A 88 88 HIS CB C 58 30.100 32.330 -2.230 1 1 668 . 1 1 1 A 88 88 HIS N N 58 116.400 116.223 0.177 1 1 669 . 1 1 1 A 89 89 GLY H H 59 7.610 7.319 0.291 1 1 670 . 1 1 1 A 89 89 GLY HA2 H 59 3.000 4.053 -1.053 1 1 671 . 1 1 1 A 89 89 GLY HA3 H 59 3.770 4.129 -0.359 1 1 672 . 1 1 1 A 89 89 GLY C C 59 173.100 172.848 0.252 1 1 673 . 1 1 1 A 89 89 GLY CA C 59 45.700 43.896 1.804 1 1 674 . 1 1 1 A 89 89 GLY N N 59 108.000 105.638 2.362 1 1 675 . 1 1 1 A 90 90 LEU H H 60 8.430 8.317 0.113 1 1 676 . 1 1 1 A 90 90 LEU HA H 60 4.720 5.036 -0.316 1 1 686 . 1 1 1 A 90 90 LEU C C 60 176.900 176.278 0.622 1 1 687 . 1 1 1 A 90 90 LEU CA C 60 55.900 53.936 1.964 1 1 688 . 1 1 1 A 90 90 LEU CB C 60 42.400 43.543 -1.143 1 1 692 . 1 1 1 A 90 90 LEU N N 60 124.400 122.164 2.236 1 1 693 . 1 1 1 A 91 91 ILE H H 61 8.750 9.725 -0.975 1 1 694 . 1 1 1 A 91 91 ILE HA H 61 4.300 4.868 -0.568 1 1 704 . 1 1 1 A 91 91 ILE C C 61 175.700 174.746 0.954 1 1 705 . 1 1 1 A 91 91 ILE CA C 61 57.300 60.003 -2.703 1 1 706 . 1 1 1 A 91 91 ILE CB C 61 37.900 40.836 -2.936 1 1 710 . 1 1 1 A 91 91 ILE N N 61 128.400 122.994 5.406 1 1 711 . 1 1 1 A 92 92 SER H H 62 8.460 8.838 -0.378 1 1 712 . 1 1 1 A 92 92 SER HA H 62 4.450 4.790 -0.340 1 1 715 . 1 1 1 A 92 92 SER C C 62 176.500 175.973 0.527 1 1 716 . 1 1 1 A 92 92 SER CA C 62 58.600 57.834 0.766 1 1 717 . 1 1 1 A 92 92 SER CB C 62 63.700 64.223 -0.523 1 1 718 . 1 1 1 A 92 92 SER N N 62 121.700 122.020 -0.320 1 1 719 . 1 1 1 A 93 93 LYS H H 63 9.040 8.945 0.095 1 1 720 . 1 1 1 A 93 93 LYS HA H 63 3.880 3.829 0.051 1 1 729 . 1 1 1 A 93 93 LYS C C 63 178.100 176.982 1.118 1 1 730 . 1 1 1 A 93 93 LYS CA C 63 60.400 58.192 2.208 1 1 731 . 1 1 1 A 93 93 LYS CB C 63 32.300 31.811 0.489 1 1 735 . 1 1 1 A 93 93 LYS N N 63 126.700 123.590 3.110 1 1 736 . 1 1 1 A 94 94 LYS H H 64 8.040 8.014 0.026 1 1 737 . 1 1 1 A 94 94 LYS HA H 64 4.220 4.351 -0.131 1 1 746 . 1 1 1 A 94 94 LYS C C 64 176.900 176.797 0.103 1 1 747 . 1 1 1 A 94 94 LYS CA C 64 57.900 56.838 1.062 1 1 748 . 1 1 1 A 94 94 LYS CB C 64 32.400 32.495 -0.095 1 1 752 . 1 1 1 A 94 94 LYS N N 64 114.800 118.450 -3.650 1 1 753 . 1 1 1 A 95 95 ARG H H 65 7.990 8.124 -0.134 1 1 754 . 1 1 1 A 95 95 ARG HA H 65 4.350 4.491 -0.141 1 1 761 . 1 1 1 A 95 95 ARG C C 65 176.100 175.944 0.156 1 1 762 . 1 1 1 A 95 95 ARG CA C 65 56.000 56.650 -0.650 1 1 763 . 1 1 1 A 95 95 ARG CB C 65 32.400 32.481 -0.081 1 1 766 . 1 1 1 A 95 95 ARG N N 65 116.500 118.920 -2.420 1 1 767 . 1 1 1 A 96 96 VAL H H 66 6.820 7.161 -0.341 1 1 768 . 1 1 1 A 96 96 VAL HA H 66 2.850 3.764 -0.914 1 1 776 . 1 1 1 A 96 96 VAL C C 66 174.400 174.851 -0.451 1 1 777 . 1 1 1 A 96 96 VAL CA C 66 65.200 62.291 2.909 1 1 778 . 1 1 1 A 96 96 VAL CB C 66 32.300 32.077 0.223 1 1 781 . 1 1 1 A 96 96 VAL N N 66 120.000 119.035 0.965 1 1 782 . 1 1 1 A 97 97 GLU H H 67 7.290 8.409 -1.119 1 1 783 . 1 1 1 A 97 97 GLU HA H 67 4.380 4.500 -0.120 1 1 788 . 1 1 1 A 97 97 GLU C C 67 173.800 174.638 -0.838 1 1 789 . 1 1 1 A 97 97 GLU CA C 67 54.500 54.354 0.146 1 1 790 . 1 1 1 A 97 97 GLU CB C 67 30.700 30.479 0.221 1 1 792 . 1 1 1 A 97 97 GLU N N 67 126.200 126.524 -0.324 1 1 793 . 1 1 1 A 98 98 PHE H H 68 8.350 8.915 -0.565 1 1 794 . 1 1 1 A 98 98 PHE HA H 68 5.400 5.558 -0.158 1 1 802 . 1 1 1 A 98 98 PHE C C 68 176.200 176.091 0.109 1 1 803 . 1 1 1 A 98 98 PHE CA C 68 57.800 57.453 0.347 1 1 804 . 1 1 1 A 98 98 PHE CB C 68 41.100 40.316 0.784 1 1 810 . 1 1 1 A 98 98 PHE N N 68 124.500 126.864 -2.364 1 1 811 . 1 1 1 A 99 99 VAL H H 69 8.800 8.809 -0.009 1 1 812 . 1 1 1 A 99 99 VAL HA H 69 4.720 4.945 -0.225 1 1 820 . 1 1 1 A 99 99 VAL C C 69 175.100 174.846 0.254 1 1 821 . 1 1 1 A 99 99 VAL CA C 69 58.900 59.223 -0.323 1 1 822 . 1 1 1 A 99 99 VAL CB C 69 35.700 34.953 0.747 1 1 825 . 1 1 1 A 99 99 VAL N N 69 115.600 118.492 -2.892 1 1 826 . 1 1 1 A 100 100 LEU H H 70 8.510 8.503 0.007 1 1 827 . 1 1 1 A 100 100 LEU HA H 70 4.460 4.425 0.035 1 1 837 . 1 1 1 A 100 100 LEU C C 70 176.500 175.817 0.683 1 1 838 . 1 1 1 A 100 100 LEU CA C 70 55.800 55.795 0.005 1 1 839 . 1 1 1 A 100 100 LEU CB C 70 41.800 42.106 -0.306 1 1 843 . 1 1 1 A 100 100 LEU N N 70 122.100 124.636 -2.536 1 1 12 . 2 1 1 A 32 32 GLU H H 2 8.370 7.929 0.441 1 1 13 . 2 1 1 A 32 32 GLU HA H 2 4.280 4.804 -0.524 1 1 18 . 2 1 1 A 32 32 GLU C C 2 175.100 174.658 0.442 1 1 19 . 2 1 1 A 32 32 GLU CA C 2 56.100 54.602 1.498 1 1 20 . 2 1 1 A 32 32 GLU CB C 2 30.700 31.970 -1.270 1 1 22 . 2 1 1 A 32 32 GLU N N 2 122.200 117.489 4.711 1 1 23 . 2 1 1 A 33 33 LEU H H 3 8.530 8.779 -0.249 1 1 24 . 2 1 1 A 33 33 LEU HA H 3 4.600 5.186 -0.586 1 1 34 . 2 1 1 A 33 33 LEU C C 3 175.700 174.936 0.764 1 1 35 . 2 1 1 A 33 33 LEU CA C 3 53.700 53.417 0.283 1 1 36 . 2 1 1 A 33 33 LEU CB C 3 44.800 45.261 -0.461 1 1 40 . 2 1 1 A 33 33 LEU N N 3 123.500 124.432 -0.932 1 1 41 . 2 1 1 A 34 34 HIS H H 4 8.420 9.168 -0.748 1 1 42 . 2 1 1 A 34 34 HIS HA H 4 4.820 4.904 -0.084 1 1 46 . 2 1 1 A 34 34 HIS C C 4 173.500 174.970 -1.470 1 1 47 . 2 1 1 A 34 34 HIS CA C 4 55.300 55.114 0.186 1 1 48 . 2 1 1 A 34 34 HIS CB C 4 32.300 31.880 0.420 1 1 50 . 2 1 1 A 34 34 HIS N N 4 119.600 125.916 -6.316 1 1 51 . 2 1 1 A 35 35 CYS H H 5 9.320 8.923 0.397 1 1 52 . 2 1 1 A 35 35 CYS HA H 5 4.310 4.609 -0.299 1 1 55 . 2 1 1 A 35 35 CYS CA C 5 57.300 57.549 -0.249 1 1 56 . 2 1 1 A 35 35 CYS CB C 5 31.900 27.395 4.505 1 1 57 . 2 1 1 A 35 35 CYS N N 5 125.600 121.528 4.072 1 1 58 . 2 1 1 A 36 36 PRO HA H 6 4.460 4.384 0.076 1 1 65 . 2 1 1 A 36 36 PRO C C 6 177.000 178.085 -1.085 1 1 66 . 2 1 1 A 36 36 PRO CA C 6 64.200 65.775 -1.575 1 1 67 . 2 1 1 A 36 36 PRO CB C 6 32.300 31.696 0.604 1 1 70 . 2 1 1 A 37 37 GLN H H 7 9.280 8.220 1.060 1 1 71 . 2 1 1 A 37 37 GLN HA H 7 4.510 4.104 0.406 1 1 78 . 2 1 1 A 37 37 GLN C C 7 177.600 177.966 -0.366 1 1 79 . 2 1 1 A 37 37 GLN CA C 7 57.400 58.993 -1.593 1 1 80 . 2 1 1 A 37 37 GLN CB C 7 29.900 28.840 1.060 1 1 83 . 2 1 1 A 37 37 GLN N N 7 119.800 117.118 2.682 1 1 85 . 2 1 1 A 38 38 CYS H H 8 8.770 7.758 1.012 1 1 86 . 2 1 1 A 38 38 CYS HA H 8 5.040 4.416 0.624 1 1 89 . 2 1 1 A 38 38 CYS C C 8 176.400 174.700 1.700 1 1 90 . 2 1 1 A 38 38 CYS CA C 8 59.200 60.187 -0.987 1 1 91 . 2 1 1 A 38 38 CYS CB C 8 32.800 28.980 3.820 1 1 92 . 2 1 1 A 38 38 CYS N N 8 119.800 114.697 5.103 1 1 93 . 2 1 1 A 39 39 GLN H H 9 8.210 8.422 -0.212 1 1 94 . 2 1 1 A 39 39 GLN HA H 9 4.170 4.404 -0.234 1 1 101 . 2 1 1 A 39 39 GLN C C 9 174.700 175.192 -0.492 1 1 102 . 2 1 1 A 39 39 GLN CA C 9 59.100 56.613 2.487 1 1 103 . 2 1 1 A 39 39 GLN CB C 9 26.100 27.701 -1.601 1 1 106 . 2 1 1 A 39 39 GLN N N 9 116.200 116.134 0.066 1 1 108 . 2 1 1 A 40 40 HIS H H 10 8.670 8.066 0.604 1 1 109 . 2 1 1 A 40 40 HIS HA H 10 4.540 4.646 -0.106 1 1 113 . 2 1 1 A 40 40 HIS C C 10 175.200 173.706 1.494 1 1 114 . 2 1 1 A 40 40 HIS CA C 10 58.000 56.827 1.173 1 1 115 . 2 1 1 A 40 40 HIS CB C 10 31.200 31.280 -0.080 1 1 117 . 2 1 1 A 40 40 HIS N N 10 123.200 123.642 -0.442 1 1 118 . 2 1 1 A 41 41 VAL H H 11 8.180 7.561 0.619 1 1 119 . 2 1 1 A 41 41 VAL HA H 11 3.880 4.106 -0.226 1 1 127 . 2 1 1 A 41 41 VAL C C 11 176.300 173.277 3.023 1 1 128 . 2 1 1 A 41 41 VAL CA C 11 64.100 60.379 3.721 1 1 129 . 2 1 1 A 41 41 VAL CB C 11 32.100 34.163 -2.063 1 1 132 . 2 1 1 A 41 41 VAL N N 11 123.400 117.016 6.384 1 1 133 . 2 1 1 A 42 42 LEU H H 12 8.340 8.972 -0.632 1 1 134 . 2 1 1 A 42 42 LEU HA H 12 4.480 5.215 -0.735 1 1 144 . 2 1 1 A 42 42 LEU C C 12 176.700 174.987 1.713 1 1 145 . 2 1 1 A 42 42 LEU CA C 12 54.300 52.972 1.328 1 1 146 . 2 1 1 A 42 42 LEU CB C 12 43.800 43.834 -0.034 1 1 150 . 2 1 1 A 42 42 LEU N N 12 126.600 128.194 -1.594 1 1 151 . 2 1 1 A 43 43 ASP H H 13 8.660 9.048 -0.388 1 1 152 . 2 1 1 A 43 43 ASP HA H 13 4.910 5.056 -0.146 1 1 155 . 2 1 1 A 43 43 ASP C C 13 175.700 174.708 0.992 1 1 156 . 2 1 1 A 43 43 ASP CA C 13 53.800 52.823 0.977 1 1 157 . 2 1 1 A 43 43 ASP CB C 13 42.400 41.511 0.889 1 1 158 . 2 1 1 A 43 43 ASP N N 13 121.800 125.637 -3.837 1 1 159 . 2 1 1 A 44 44 GLN H H 14 8.740 8.308 0.432 1 1 160 . 2 1 1 A 44 44 GLN HA H 14 4.800 5.118 -0.318 1 1 167 . 2 1 1 A 44 44 GLN C C 14 175.000 174.313 0.687 1 1 168 . 2 1 1 A 44 44 GLN CA C 14 55.700 54.747 0.953 1 1 169 . 2 1 1 A 44 44 GLN CB C 14 30.600 29.898 0.702 1 1 172 . 2 1 1 A 44 44 GLN N N 14 122.600 122.622 -0.022 1 1 174 . 2 1 1 A 45 45 ASP H H 15 8.460 8.769 -0.309 1 1 175 . 2 1 1 A 45 45 ASP HA H 15 4.640 4.801 -0.161 1 1 178 . 2 1 1 A 45 45 ASP CA C 15 54.000 55.387 -1.387 1 1 179 . 2 1 1 A 45 45 ASP CB C 15 42.800 43.454 -0.654 1 1 180 . 2 1 1 A 45 45 ASP N N 15 122.800 123.245 -0.445 1 1 181 . 2 1 1 A 46 46 ASN HA H 16 4.330 4.688 -0.358 1 1 186 . 2 1 1 A 46 46 ASN CA C 16 54.400 54.492 -0.092 1 1 187 . 2 1 1 A 46 46 ASN CB C 16 38.500 39.190 -0.690 1 1 189 . 2 1 1 A 47 47 GLY H H 17 8.360 7.731 0.629 1 1 190 . 2 1 1 A 47 47 GLY HA2 H 17 2.960 3.788 -0.828 1 1 191 . 2 1 1 A 47 47 GLY HA3 H 17 3.270 3.839 -0.569 1 1 192 . 2 1 1 A 47 47 GLY C C 17 173.500 174.249 -0.749 1 1 193 . 2 1 1 A 47 47 GLY CA C 17 45.500 45.212 0.288 1 1 194 . 2 1 1 A 47 47 GLY N N 17 106.800 107.174 -0.374 1 1 195 . 2 1 1 A 48 48 HIS H H 18 7.940 7.835 0.105 1 1 196 . 2 1 1 A 48 48 HIS HA H 18 5.050 4.726 0.324 1 1 201 . 2 1 1 A 48 48 HIS C C 18 173.400 174.537 -1.137 1 1 202 . 2 1 1 A 48 48 HIS CA C 18 54.700 55.663 -0.963 1 1 203 . 2 1 1 A 48 48 HIS CB C 18 32.400 32.173 0.227 1 1 205 . 2 1 1 A 48 48 HIS N N 18 119.100 118.890 0.210 1 1 206 . 2 1 1 A 49 49 ALA H H 19 8.940 9.010 -0.070 1 1 207 . 2 1 1 A 49 49 ALA HA H 19 5.180 4.636 0.544 1 1 211 . 2 1 1 A 49 49 ALA C C 19 175.300 176.324 -1.024 1 1 212 . 2 1 1 A 49 49 ALA CA C 19 50.600 51.199 -0.599 1 1 213 . 2 1 1 A 49 49 ALA CB C 19 22.200 19.713 2.487 1 1 214 . 2 1 1 A 49 49 ALA N N 19 124.700 124.605 0.095 1 1 215 . 2 1 1 A 50 50 ARG H H 20 8.540 8.835 -0.295 1 1 216 . 2 1 1 A 50 50 ARG HA H 20 5.180 4.640 0.540 1 1 223 . 2 1 1 A 50 50 ARG C C 20 174.400 174.851 -0.451 1 1 224 . 2 1 1 A 50 50 ARG CA C 20 54.200 54.886 -0.686 1 1 225 . 2 1 1 A 50 50 ARG CB C 20 34.200 31.442 2.758 1 1 228 . 2 1 1 A 50 50 ARG N N 20 120.000 125.011 -5.011 1 1 229 . 2 1 1 A 51 51 CYS H H 21 8.940 8.634 0.306 1 1 230 . 2 1 1 A 51 51 CYS HA H 21 4.660 4.395 0.265 1 1 233 . 2 1 1 A 51 51 CYS C C 21 178.000 175.147 2.853 1 1 234 . 2 1 1 A 51 51 CYS CA C 21 59.100 57.226 1.874 1 1 235 . 2 1 1 A 51 51 CYS CB C 21 31.700 26.043 5.657 1 1 236 . 2 1 1 A 51 51 CYS N N 21 127.700 126.522 1.178 1 1 237 . 2 1 1 A 52 52 ARG H H 22 9.320 8.030 1.290 1 1 238 . 2 1 1 A 52 52 ARG HA H 22 4.130 3.786 0.344 1 1 245 . 2 1 1 A 52 52 ARG C C 22 176.400 177.833 -1.433 1 1 246 . 2 1 1 A 52 52 ARG CA C 22 57.900 59.710 -1.810 1 1 247 . 2 1 1 A 52 52 ARG CB C 22 30.300 30.111 0.189 1 1 250 . 2 1 1 A 52 52 ARG N N 22 130.200 127.910 2.290 1 1 251 . 2 1 1 A 53 53 SER H H 23 8.720 8.408 0.312 1 1 252 . 2 1 1 A 53 53 SER HA H 23 4.360 4.078 0.282 1 1 255 . 2 1 1 A 53 53 SER C C 23 176.000 177.172 -1.172 1 1 256 . 2 1 1 A 53 53 SER CA C 23 59.900 61.378 -1.478 1 1 257 . 2 1 1 A 53 53 SER CB C 23 62.900 61.967 0.933 1 1 258 . 2 1 1 A 53 53 SER N N 23 116.800 114.689 2.111 1 1 259 . 2 1 1 A 54 54 CYS H H 24 9.290 7.723 1.567 1 1 260 . 2 1 1 A 54 54 CYS C C 24 177.200 175.283 1.917 1 1 261 . 2 1 1 A 54 54 CYS N N 24 121.000 118.164 2.836 1 1 262 . 2 1 1 A 55 55 GLY H H 25 7.630 8.630 -1.000 1 1 263 . 2 1 1 A 55 55 GLY HA2 H 25 3.810 3.733 0.077 1 1 264 . 2 1 1 A 55 55 GLY HA3 H 25 4.220 3.814 0.406 1 1 265 . 2 1 1 A 55 55 GLY CA C 25 46.000 45.527 0.473 1 1 266 . 2 1 1 A 55 55 GLY N N 25 111.500 109.567 1.933 1 1 267 . 2 1 1 A 56 56 GLU HA H 26 4.290 4.728 -0.438 1 1 272 . 2 1 1 A 56 56 GLU C C 26 175.000 175.148 -0.148 1 1 273 . 2 1 1 A 56 56 GLU CA C 26 57.500 55.204 2.296 1 1 274 . 2 1 1 A 56 56 GLU CB C 26 30.300 31.851 -1.551 1 1 275 . 2 1 1 A 57 57 PHE H H 27 8.610 9.014 -0.404 1 1 276 . 2 1 1 A 57 57 PHE HA H 27 5.210 5.131 0.079 1 1 284 . 2 1 1 A 57 57 PHE C C 27 175.000 174.364 0.636 1 1 285 . 2 1 1 A 57 57 PHE CA C 27 57.100 57.422 -0.322 1 1 286 . 2 1 1 A 57 57 PHE CB C 27 40.800 41.389 -0.589 1 1 292 . 2 1 1 A 57 57 PHE N N 27 124.500 118.626 5.874 1 1 293 . 2 1 1 A 58 58 ILE H H 28 8.730 9.344 -0.614 1 1 294 . 2 1 1 A 58 58 ILE HA H 28 4.300 4.785 -0.485 1 1 304 . 2 1 1 A 58 58 ILE C C 28 174.600 175.380 -0.780 1 1 305 . 2 1 1 A 58 58 ILE CA C 28 59.700 60.050 -0.350 1 1 306 . 2 1 1 A 58 58 ILE CB C 28 41.700 40.026 1.674 1 1 310 . 2 1 1 A 58 58 ILE N N 28 126.100 123.858 2.242 1 1 311 . 2 1 1 A 59 59 GLU H H 29 8.640 8.665 -0.025 1 1 312 . 2 1 1 A 59 59 GLU HA H 29 4.290 4.892 -0.602 1 1 317 . 2 1 1 A 59 59 GLU C C 29 175.600 175.975 -0.375 1 1 318 . 2 1 1 A 59 59 GLU CA C 29 56.400 56.860 -0.460 1 1 319 . 2 1 1 A 59 59 GLU CB C 29 30.300 30.650 -0.350 1 1 321 . 2 1 1 A 59 59 GLU N N 29 127.100 127.056 0.044 1 1 322 . 2 1 1 A 60 60 MET H H 30 8.410 9.041 -0.631 1 1 323 . 2 1 1 A 60 60 MET HA H 30 4.860 5.793 -0.933 1 1 331 . 2 1 1 A 60 60 MET C C 30 175.200 174.575 0.625 1 1 332 . 2 1 1 A 60 60 MET CA C 30 55.300 53.901 1.399 1 1 333 . 2 1 1 A 60 60 MET CB C 30 35.300 34.491 0.809 1 1 336 . 2 1 1 A 60 60 MET N N 30 123.800 122.433 1.367 1 1 337 . 2 1 1 A 61 61 LYS H H 31 9.180 9.389 -0.209 1 1 338 . 2 1 1 A 61 61 LYS HA H 31 4.650 4.856 -0.206 1 1 347 . 2 1 1 A 61 61 LYS C C 31 174.300 175.773 -1.473 1 1 348 . 2 1 1 A 61 61 LYS CA C 31 55.200 55.813 -0.613 1 1 349 . 2 1 1 A 61 61 LYS CB C 31 34.400 33.532 0.868 1 1 353 . 2 1 1 A 61 61 LYS N N 31 122.600 126.366 -3.766 1 1 354 . 2 1 1 A 62 62 ALA H H 32 8.350 8.611 -0.261 1 1 355 . 2 1 1 A 62 62 ALA HA H 32 4.210 4.214 -0.004 1 1 359 . 2 1 1 A 62 62 ALA C C 32 176.000 176.986 -0.986 1 1 360 . 2 1 1 A 62 62 ALA CA C 32 50.900 51.922 -1.022 1 1 361 . 2 1 1 A 62 62 ALA CB C 32 21.100 18.915 2.185 1 1 362 . 2 1 1 A 62 62 ALA N N 32 127.200 129.639 -2.439 1 1 363 . 2 1 1 A 63 63 LEU H H 33 9.180 8.850 0.330 1 1 364 . 2 1 1 A 63 63 LEU HA H 33 4.610 5.008 -0.398 1 1 374 . 2 1 1 A 63 63 LEU C C 33 175.000 175.572 -0.572 1 1 375 . 2 1 1 A 63 63 LEU CA C 33 52.800 53.432 -0.632 1 1 376 . 2 1 1 A 63 63 LEU CB C 33 44.200 44.272 -0.072 1 1 380 . 2 1 1 A 63 63 LEU N N 33 125.100 123.208 1.892 1 1 381 . 2 1 1 A 64 64 CYS H H 34 8.050 8.628 -0.578 1 1 382 . 2 1 1 A 64 64 CYS HA H 34 4.370 4.509 -0.139 1 1 385 . 2 1 1 A 64 64 CYS CA C 34 56.500 56.574 -0.074 1 1 386 . 2 1 1 A 64 64 CYS CB C 34 31.500 28.890 2.610 1 1 387 . 2 1 1 A 64 64 CYS N N 34 123.400 121.887 1.513 1 1 388 . 2 1 1 A 65 65 PRO HA H 35 4.240 3.957 0.283 1 1 395 . 2 1 1 A 65 65 PRO C C 35 175.500 177.669 -2.169 1 1 396 . 2 1 1 A 65 65 PRO CA C 35 63.800 65.189 -1.389 1 1 397 . 2 1 1 A 65 65 PRO CB C 35 32.000 31.789 0.211 1 1 400 . 2 1 1 A 66 66 ASP H H 36 8.790 8.777 0.013 1 1 401 . 2 1 1 A 66 66 ASP HA H 36 4.520 4.295 0.225 1 1 404 . 2 1 1 A 66 66 ASP C C 36 176.600 176.650 -0.050 1 1 405 . 2 1 1 A 66 66 ASP CA C 36 56.300 55.947 0.353 1 1 406 . 2 1 1 A 66 66 ASP CB C 36 40.800 38.839 1.961 1 1 407 . 2 1 1 A 66 66 ASP N N 36 121.700 115.366 6.334 1 1 408 . 2 1 1 A 67 67 CYS H H 37 7.750 7.884 -0.134 1 1 409 . 2 1 1 A 67 67 CYS HA H 37 4.900 4.599 0.301 1 1 412 . 2 1 1 A 67 67 CYS C C 37 175.800 175.330 0.470 1 1 413 . 2 1 1 A 67 67 CYS CA C 37 58.200 58.475 -0.275 1 1 414 . 2 1 1 A 67 67 CYS CB C 37 32.800 29.963 2.837 1 1 415 . 2 1 1 A 67 67 CYS N N 37 116.000 117.263 -1.263 1 1 416 . 2 1 1 A 68 68 HIS H H 38 7.930 8.546 -0.616 1 1 417 . 2 1 1 A 68 68 HIS HA H 38 4.490 4.138 0.352 1 1 421 . 2 1 1 A 68 68 HIS C C 38 172.900 173.705 -0.805 1 1 422 . 2 1 1 A 68 68 HIS CA C 38 57.600 57.074 0.526 1 1 423 . 2 1 1 A 68 68 HIS CB C 38 26.600 26.706 -0.106 1 1 425 . 2 1 1 A 68 68 HIS N N 38 118.100 115.504 2.596 1 1 426 . 2 1 1 A 69 69 GLN H H 39 7.650 7.789 -0.139 1 1 427 . 2 1 1 A 69 69 GLN HA H 39 4.830 4.766 0.064 1 1 434 . 2 1 1 A 69 69 GLN CA C 39 53.600 53.038 0.562 1 1 435 . 2 1 1 A 69 69 GLN CB C 39 28.500 30.847 -2.347 1 1 438 . 2 1 1 A 69 69 GLN N N 39 116.700 117.528 -0.828 1 1 440 . 2 1 1 A 70 70 PRO HA H 40 4.680 4.644 0.036 1 1 447 . 2 1 1 A 70 70 PRO C C 40 176.700 177.058 -0.358 1 1 448 . 2 1 1 A 70 70 PRO CA C 40 63.900 63.186 0.714 1 1 449 . 2 1 1 A 70 70 PRO CB C 40 32.200 31.979 0.221 1 1 452 . 2 1 1 A 71 71 LEU H H 41 8.240 8.487 -0.247 1 1 453 . 2 1 1 A 71 71 LEU HA H 41 4.550 4.707 -0.157 1 1 463 . 2 1 1 A 71 71 LEU C C 41 177.700 176.373 1.327 1 1 464 . 2 1 1 A 71 71 LEU CA C 41 54.600 53.934 0.666 1 1 465 . 2 1 1 A 71 71 LEU CB C 41 43.500 43.418 0.082 1 1 469 . 2 1 1 A 71 71 LEU N N 41 124.600 121.959 2.641 1 1 470 . 2 1 1 A 72 72 GLN H H 42 9.240 8.842 0.398 1 1 471 . 2 1 1 A 72 72 GLN HA H 42 4.540 4.651 -0.111 1 1 478 . 2 1 1 A 72 72 GLN C C 42 175.000 175.002 -0.002 1 1 479 . 2 1 1 A 72 72 GLN CA C 42 55.600 55.282 0.318 1 1 480 . 2 1 1 A 72 72 GLN CB C 42 29.700 30.054 -0.354 1 1 483 . 2 1 1 A 72 72 GLN N N 42 122.000 122.169 -0.169 1 1 485 . 2 1 1 A 73 73 VAL H H 43 8.570 8.582 -0.012 1 1 486 . 2 1 1 A 73 73 VAL HA H 43 4.310 4.063 0.247 1 1 494 . 2 1 1 A 73 73 VAL C C 43 175.700 175.256 0.444 1 1 495 . 2 1 1 A 73 73 VAL CA C 43 62.300 62.768 -0.468 1 1 496 . 2 1 1 A 73 73 VAL CB C 43 32.100 31.191 0.909 1 1 499 . 2 1 1 A 73 73 VAL N N 43 126.600 127.640 -1.040 1 1 500 . 2 1 1 A 74 74 LEU H H 44 9.010 9.409 -0.399 1 1 501 . 2 1 1 A 74 74 LEU HA H 44 4.540 4.726 -0.186 1 1 511 . 2 1 1 A 74 74 LEU C C 44 175.700 175.091 0.609 1 1 512 . 2 1 1 A 74 74 LEU CA C 44 53.600 54.243 -0.643 1 1 513 . 2 1 1 A 74 74 LEU CB C 44 42.600 40.964 1.636 1 1 517 . 2 1 1 A 74 74 LEU N N 44 130.500 129.139 1.361 1 1 518 . 2 1 1 A 75 75 LYS H H 45 8.480 8.356 0.124 1 1 519 . 2 1 1 A 75 75 LYS HA H 45 4.880 4.578 0.302 1 1 528 . 2 1 1 A 75 75 LYS C C 45 175.700 175.169 0.531 1 1 529 . 2 1 1 A 75 75 LYS CA C 45 55.800 55.808 -0.008 1 1 530 . 2 1 1 A 75 75 LYS CB C 45 33.800 31.821 1.979 1 1 534 . 2 1 1 A 75 75 LYS N N 45 124.100 126.068 -1.968 1 1 535 . 2 1 1 A 76 76 ALA H H 46 8.250 8.824 -0.574 1 1 536 . 2 1 1 A 76 76 ALA HA H 46 4.560 4.519 0.041 1 1 540 . 2 1 1 A 76 76 ALA CA C 46 52.100 50.792 1.308 1 1 541 . 2 1 1 A 76 76 ALA CB C 46 20.900 17.771 3.129 1 1 542 . 2 1 1 A 76 76 ALA N N 46 126.600 129.105 -2.505 1 1 543 . 2 1 1 A 77 77 CYS HA H 47 4.140 4.206 -0.066 1 1 546 . 2 1 1 A 77 77 CYS CA C 47 59.900 60.558 -0.658 1 1 547 . 2 1 1 A 77 77 CYS CB C 47 25.900 26.444 -0.544 1 1 548 . 2 1 1 A 78 78 GLY HA2 H 48 3.720 4.039 -0.319 1 1 549 . 2 1 1 A 78 78 GLY HA3 H 48 4.110 4.040 0.070 1 1 550 . 2 1 1 A 78 78 GLY C C 48 173.300 174.676 -1.376 1 1 551 . 2 1 1 A 78 78 GLY CA C 48 45.600 45.262 0.338 1 1 552 . 2 1 1 A 79 79 ALA H H 49 7.830 7.615 0.215 1 1 553 . 2 1 1 A 79 79 ALA HA H 49 4.660 4.608 0.052 1 1 557 . 2 1 1 A 79 79 ALA C C 49 176.200 175.656 0.544 1 1 558 . 2 1 1 A 79 79 ALA CA C 49 51.300 51.480 -0.180 1 1 559 . 2 1 1 A 79 79 ALA CB C 49 21.400 21.140 0.260 1 1 560 . 2 1 1 A 79 79 ALA N N 49 124.100 123.945 0.155 1 1 561 . 2 1 1 A 80 80 VAL H H 50 8.090 8.578 -0.488 1 1 562 . 2 1 1 A 80 80 VAL HA H 50 4.630 4.896 -0.266 1 1 570 . 2 1 1 A 80 80 VAL C C 50 174.300 174.167 0.133 1 1 571 . 2 1 1 A 80 80 VAL CA C 50 61.500 61.325 0.175 1 1 572 . 2 1 1 A 80 80 VAL CB C 50 34.200 34.459 -0.259 1 1 575 . 2 1 1 A 80 80 VAL N N 50 119.800 120.101 -0.301 1 1 576 . 2 1 1 A 81 81 ASP H H 51 8.550 9.157 -0.607 1 1 577 . 2 1 1 A 81 81 ASP HA H 51 5.080 5.349 -0.269 1 1 580 . 2 1 1 A 81 81 ASP C C 51 173.600 174.820 -1.220 1 1 581 . 2 1 1 A 81 81 ASP CA C 51 52.900 52.855 0.045 1 1 582 . 2 1 1 A 81 81 ASP CB C 51 45.500 43.252 2.248 1 1 583 . 2 1 1 A 81 81 ASP N N 51 125.500 127.712 -2.212 1 1 584 . 2 1 1 A 82 82 TYR H H 52 8.970 9.155 -0.185 1 1 585 . 2 1 1 A 82 82 TYR HA H 52 5.140 5.299 -0.159 1 1 592 . 2 1 1 A 82 82 TYR C C 52 174.600 174.717 -0.117 1 1 593 . 2 1 1 A 82 82 TYR CA C 52 57.400 56.640 0.760 1 1 594 . 2 1 1 A 82 82 TYR CB C 52 41.200 38.770 2.430 1 1 599 . 2 1 1 A 82 82 TYR N N 52 118.700 121.333 -2.633 1 1 600 . 2 1 1 A 83 83 PHE H H 53 9.210 9.263 -0.053 1 1 601 . 2 1 1 A 83 83 PHE HA H 53 5.080 5.101 -0.021 1 1 609 . 2 1 1 A 83 83 PHE C C 53 173.200 173.959 -0.759 1 1 610 . 2 1 1 A 83 83 PHE CA C 53 56.600 57.071 -0.471 1 1 611 . 2 1 1 A 83 83 PHE CB C 53 44.400 40.848 3.552 1 1 617 . 2 1 1 A 83 83 PHE N N 53 123.300 126.074 -2.774 1 1 618 . 2 1 1 A 84 84 CYS H H 54 9.130 8.615 0.515 1 1 619 . 2 1 1 A 84 84 CYS HA H 54 4.820 4.437 0.383 1 1 622 . 2 1 1 A 84 84 CYS C C 54 175.900 172.997 2.903 1 1 623 . 2 1 1 A 84 84 CYS CA C 54 58.300 57.530 0.770 1 1 624 . 2 1 1 A 84 84 CYS CB C 54 29.700 26.995 2.705 1 1 625 . 2 1 1 A 84 84 CYS N N 54 131.000 127.389 3.611 1 1 626 . 2 1 1 A 85 85 GLN H H 55 9.500 8.004 1.496 1 1 627 . 2 1 1 A 85 85 GLN HA H 55 4.200 4.070 0.130 1 1 634 . 2 1 1 A 85 85 GLN C C 55 174.700 175.471 -0.771 1 1 635 . 2 1 1 A 85 85 GLN CA C 55 56.700 55.916 0.784 1 1 636 . 2 1 1 A 85 85 GLN CB C 55 29.000 27.767 1.233 1 1 639 . 2 1 1 A 85 85 GLN N N 55 129.000 126.643 2.357 1 1 641 . 2 1 1 A 86 86 HIS H H 56 8.880 7.904 0.976 1 1 642 . 2 1 1 A 86 86 HIS HA H 56 4.600 4.577 0.023 1 1 646 . 2 1 1 A 86 86 HIS C C 56 175.000 175.498 -0.498 1 1 647 . 2 1 1 A 86 86 HIS CA C 56 55.300 55.806 -0.506 1 1 648 . 2 1 1 A 86 86 HIS CB C 56 30.300 32.054 -1.754 1 1 650 . 2 1 1 A 86 86 HIS N N 56 122.500 122.054 0.446 1 1 651 . 2 1 1 A 87 87 GLY H H 57 7.290 7.614 -0.324 1 1 652 . 2 1 1 A 87 87 GLY HA2 H 57 3.480 3.837 -0.357 1 1 653 . 2 1 1 A 87 87 GLY HA3 H 57 4.170 3.861 0.309 1 1 654 . 2 1 1 A 87 87 GLY C C 57 175.800 174.646 1.154 1 1 655 . 2 1 1 A 87 87 GLY CA C 57 45.100 45.681 -0.581 1 1 656 . 2 1 1 A 87 87 GLY N N 57 105.800 108.678 -2.878 1 1 657 . 2 1 1 A 88 88 HIS H H 58 7.490 7.578 -0.088 1 1 658 . 2 1 1 A 88 88 HIS HA H 58 4.680 4.677 0.003 1 1 663 . 2 1 1 A 88 88 HIS C C 58 174.200 175.609 -1.409 1 1 664 . 2 1 1 A 88 88 HIS CA C 58 59.900 56.138 3.762 1 1 665 . 2 1 1 A 88 88 HIS CB C 58 30.100 31.862 -1.762 1 1 668 . 2 1 1 A 88 88 HIS N N 58 116.400 116.285 0.115 1 1 669 . 2 1 1 A 89 89 GLY H H 59 7.610 7.846 -0.236 1 1 670 . 2 1 1 A 89 89 GLY HA2 H 59 3.000 4.059 -1.059 1 1 671 . 2 1 1 A 89 89 GLY HA3 H 59 3.770 4.115 -0.345 1 1 672 . 2 1 1 A 89 89 GLY C C 59 173.100 173.375 -0.275 1 1 673 . 2 1 1 A 89 89 GLY CA C 59 45.700 45.132 0.568 1 1 674 . 2 1 1 A 89 89 GLY N N 59 108.000 106.950 1.050 1 1 675 . 2 1 1 A 90 90 LEU H H 60 8.430 8.357 0.073 1 1 676 . 2 1 1 A 90 90 LEU HA H 60 4.720 5.147 -0.427 1 1 686 . 2 1 1 A 90 90 LEU C C 60 176.900 175.904 0.996 1 1 687 . 2 1 1 A 90 90 LEU CA C 60 55.900 54.003 1.897 1 1 688 . 2 1 1 A 90 90 LEU CB C 60 42.400 43.056 -0.656 1 1 692 . 2 1 1 A 90 90 LEU N N 60 124.400 122.662 1.738 1 1 693 . 2 1 1 A 91 91 ILE H H 61 8.750 9.763 -1.013 1 1 694 . 2 1 1 A 91 91 ILE HA H 61 4.300 4.836 -0.536 1 1 704 . 2 1 1 A 91 91 ILE C C 61 175.700 175.666 0.034 1 1 705 . 2 1 1 A 91 91 ILE CA C 61 57.300 59.807 -2.507 1 1 706 . 2 1 1 A 91 91 ILE CB C 61 37.900 38.851 -0.951 1 1 710 . 2 1 1 A 91 91 ILE N N 61 128.400 126.449 1.951 1 1 711 . 2 1 1 A 92 92 SER H H 62 8.460 8.793 -0.333 1 1 712 . 2 1 1 A 92 92 SER HA H 62 4.450 4.528 -0.078 1 1 715 . 2 1 1 A 92 92 SER C C 62 176.500 175.498 1.002 1 1 716 . 2 1 1 A 92 92 SER CA C 62 58.600 58.827 -0.227 1 1 717 . 2 1 1 A 92 92 SER CB C 62 63.700 63.857 -0.157 1 1 718 . 2 1 1 A 92 92 SER N N 62 121.700 123.029 -1.329 1 1 719 . 2 1 1 A 93 93 LYS H H 63 9.040 9.014 0.026 1 1 720 . 2 1 1 A 93 93 LYS HA H 63 3.880 3.918 -0.038 1 1 729 . 2 1 1 A 93 93 LYS C C 63 178.100 178.281 -0.181 1 1 730 . 2 1 1 A 93 93 LYS CA C 63 60.400 59.618 0.782 1 1 731 . 2 1 1 A 93 93 LYS CB C 63 32.300 32.131 0.169 1 1 735 . 2 1 1 A 93 93 LYS N N 63 126.700 125.253 1.447 1 1 736 . 2 1 1 A 94 94 LYS H H 64 8.040 8.150 -0.110 1 1 737 . 2 1 1 A 94 94 LYS HA H 64 4.220 4.251 -0.031 1 1 746 . 2 1 1 A 94 94 LYS C C 64 176.900 177.674 -0.774 1 1 747 . 2 1 1 A 94 94 LYS CA C 64 57.900 57.710 0.190 1 1 748 . 2 1 1 A 94 94 LYS CB C 64 32.400 32.074 0.326 1 1 752 . 2 1 1 A 94 94 LYS N N 64 114.800 117.381 -2.581 1 1 753 . 2 1 1 A 95 95 ARG H H 65 7.990 7.990 0.000 1 1 754 . 2 1 1 A 95 95 ARG HA H 65 4.350 4.494 -0.144 1 1 761 . 2 1 1 A 95 95 ARG C C 65 176.100 175.176 0.924 1 1 762 . 2 1 1 A 95 95 ARG CA C 65 56.000 54.918 1.082 1 1 763 . 2 1 1 A 95 95 ARG CB C 65 32.400 30.828 1.572 1 1 766 . 2 1 1 A 95 95 ARG N N 65 116.500 116.827 -0.327 1 1 767 . 2 1 1 A 96 96 VAL H H 66 6.820 6.965 -0.145 1 1 768 . 2 1 1 A 96 96 VAL HA H 66 2.850 3.802 -0.952 1 1 776 . 2 1 1 A 96 96 VAL C C 66 174.400 174.521 -0.121 1 1 777 . 2 1 1 A 96 96 VAL CA C 66 65.200 61.721 3.479 1 1 778 . 2 1 1 A 96 96 VAL CB C 66 32.300 32.067 0.233 1 1 781 . 2 1 1 A 96 96 VAL N N 66 120.000 120.454 -0.454 1 1 782 . 2 1 1 A 97 97 GLU H H 67 7.290 8.437 -1.147 1 1 783 . 2 1 1 A 97 97 GLU HA H 67 4.380 4.511 -0.131 1 1 788 . 2 1 1 A 97 97 GLU C C 67 173.800 174.757 -0.957 1 1 789 . 2 1 1 A 97 97 GLU CA C 67 54.500 54.591 -0.091 1 1 790 . 2 1 1 A 97 97 GLU CB C 67 30.700 30.301 0.399 1 1 792 . 2 1 1 A 97 97 GLU N N 67 126.200 127.638 -1.438 1 1 793 . 2 1 1 A 98 98 PHE H H 68 8.350 8.978 -0.628 1 1 794 . 2 1 1 A 98 98 PHE HA H 68 5.400 5.159 0.241 1 1 802 . 2 1 1 A 98 98 PHE C C 68 176.200 176.108 0.092 1 1 803 . 2 1 1 A 98 98 PHE CA C 68 57.800 57.396 0.404 1 1 804 . 2 1 1 A 98 98 PHE CB C 68 41.100 39.561 1.539 1 1 810 . 2 1 1 A 98 98 PHE N N 68 124.500 126.988 -2.488 1 1 811 . 2 1 1 A 99 99 VAL H H 69 8.800 8.975 -0.175 1 1 812 . 2 1 1 A 99 99 VAL HA H 69 4.720 4.944 -0.224 1 1 820 . 2 1 1 A 99 99 VAL C C 69 175.100 175.411 -0.311 1 1 821 . 2 1 1 A 99 99 VAL CA C 69 58.900 60.041 -1.141 1 1 822 . 2 1 1 A 99 99 VAL CB C 69 35.700 34.026 1.674 1 1 825 . 2 1 1 A 99 99 VAL N N 69 115.600 119.210 -3.610 1 1 826 . 2 1 1 A 100 100 LEU H H 70 8.510 8.709 -0.199 1 1 827 . 2 1 1 A 100 100 LEU HA H 70 4.460 4.535 -0.075 1 1 837 . 2 1 1 A 100 100 LEU C C 70 176.500 176.708 -0.208 1 1 838 . 2 1 1 A 100 100 LEU CA C 70 55.800 54.876 0.924 1 1 839 . 2 1 1 A 100 100 LEU CB C 70 41.800 41.400 0.400 1 1 843 . 2 1 1 A 100 100 LEU N N 70 122.100 124.062 -1.962 1 1 12 . 3 1 1 A 32 32 GLU H H 2 8.370 7.771 0.599 1 1 13 . 3 1 1 A 32 32 GLU HA H 2 4.280 4.685 -0.405 1 1 18 . 3 1 1 A 32 32 GLU C C 2 175.100 174.480 0.620 1 1 19 . 3 1 1 A 32 32 GLU CA C 2 56.100 56.335 -0.235 1 1 20 . 3 1 1 A 32 32 GLU CB C 2 30.700 31.621 -0.921 1 1 22 . 3 1 1 A 32 32 GLU N N 2 122.200 117.875 4.325 1 1 23 . 3 1 1 A 33 33 LEU H H 3 8.530 8.948 -0.418 1 1 24 . 3 1 1 A 33 33 LEU HA H 3 4.600 4.912 -0.312 1 1 34 . 3 1 1 A 33 33 LEU C C 3 175.700 175.936 -0.236 1 1 35 . 3 1 1 A 33 33 LEU CA C 3 53.700 53.451 0.249 1 1 36 . 3 1 1 A 33 33 LEU CB C 3 44.800 45.007 -0.207 1 1 40 . 3 1 1 A 33 33 LEU N N 3 123.500 128.346 -4.846 1 1 41 . 3 1 1 A 34 34 HIS H H 4 8.420 8.779 -0.359 1 1 42 . 3 1 1 A 34 34 HIS HA H 4 4.820 5.360 -0.540 1 1 46 . 3 1 1 A 34 34 HIS C C 4 173.500 174.989 -1.489 1 1 47 . 3 1 1 A 34 34 HIS CA C 4 55.300 54.369 0.931 1 1 48 . 3 1 1 A 34 34 HIS CB C 4 32.300 33.981 -1.681 1 1 50 . 3 1 1 A 34 34 HIS N N 4 119.600 119.126 0.474 1 1 51 . 3 1 1 A 35 35 CYS H H 5 9.320 8.617 0.703 1 1 52 . 3 1 1 A 35 35 CYS HA H 5 4.310 4.578 -0.268 1 1 55 . 3 1 1 A 35 35 CYS CA C 5 57.300 58.395 -1.095 1 1 56 . 3 1 1 A 35 35 CYS CB C 5 31.900 27.026 4.874 1 1 57 . 3 1 1 A 35 35 CYS N N 5 125.600 121.172 4.428 1 1 58 . 3 1 1 A 36 36 PRO HA H 6 4.460 4.371 0.089 1 1 65 . 3 1 1 A 36 36 PRO C C 6 177.000 178.077 -1.077 1 1 66 . 3 1 1 A 36 36 PRO CA C 6 64.200 65.737 -1.537 1 1 67 . 3 1 1 A 36 36 PRO CB C 6 32.300 31.732 0.568 1 1 70 . 3 1 1 A 37 37 GLN H H 7 9.280 8.229 1.051 1 1 71 . 3 1 1 A 37 37 GLN HA H 7 4.510 4.226 0.284 1 1 78 . 3 1 1 A 37 37 GLN C C 7 177.600 177.074 0.526 1 1 79 . 3 1 1 A 37 37 GLN CA C 7 57.400 58.455 -1.055 1 1 80 . 3 1 1 A 37 37 GLN CB C 7 29.900 29.334 0.566 1 1 83 . 3 1 1 A 37 37 GLN N N 7 119.800 116.919 2.881 1 1 85 . 3 1 1 A 38 38 CYS H H 8 8.770 7.752 1.018 1 1 86 . 3 1 1 A 38 38 CYS HA H 8 5.040 4.481 0.559 1 1 89 . 3 1 1 A 38 38 CYS C C 8 176.400 175.054 1.346 1 1 90 . 3 1 1 A 38 38 CYS CA C 8 59.200 58.532 0.668 1 1 91 . 3 1 1 A 38 38 CYS CB C 8 32.800 26.680 6.120 1 1 92 . 3 1 1 A 38 38 CYS N N 8 119.800 115.844 3.956 1 1 93 . 3 1 1 A 39 39 GLN H H 9 8.210 8.055 0.155 1 1 94 . 3 1 1 A 39 39 GLN HA H 9 4.170 4.359 -0.189 1 1 101 . 3 1 1 A 39 39 GLN C C 9 174.700 175.608 -0.908 1 1 102 . 3 1 1 A 39 39 GLN CA C 9 59.100 56.891 2.209 1 1 103 . 3 1 1 A 39 39 GLN CB C 9 26.100 28.815 -2.715 1 1 106 . 3 1 1 A 39 39 GLN N N 9 116.200 121.924 -5.724 1 1 108 . 3 1 1 A 40 40 HIS H H 10 8.670 8.702 -0.032 1 1 109 . 3 1 1 A 40 40 HIS HA H 10 4.540 4.779 -0.239 1 1 113 . 3 1 1 A 40 40 HIS C C 10 175.200 172.906 2.294 1 1 114 . 3 1 1 A 40 40 HIS CA C 10 58.000 54.834 3.166 1 1 115 . 3 1 1 A 40 40 HIS CB C 10 31.200 32.983 -1.783 1 1 117 . 3 1 1 A 40 40 HIS N N 10 123.200 120.059 3.141 1 1 118 . 3 1 1 A 41 41 VAL H H 11 8.180 8.442 -0.262 1 1 119 . 3 1 1 A 41 41 VAL HA H 11 3.880 4.398 -0.518 1 1 127 . 3 1 1 A 41 41 VAL C C 11 176.300 174.661 1.639 1 1 128 . 3 1 1 A 41 41 VAL CA C 11 64.100 62.828 1.272 1 1 129 . 3 1 1 A 41 41 VAL CB C 11 32.100 32.661 -0.561 1 1 132 . 3 1 1 A 41 41 VAL N N 11 123.400 121.749 1.651 1 1 133 . 3 1 1 A 42 42 LEU H H 12 8.340 9.106 -0.766 1 1 134 . 3 1 1 A 42 42 LEU HA H 12 4.480 4.876 -0.396 1 1 144 . 3 1 1 A 42 42 LEU C C 12 176.700 175.421 1.279 1 1 145 . 3 1 1 A 42 42 LEU CA C 12 54.300 54.088 0.212 1 1 146 . 3 1 1 A 42 42 LEU CB C 12 43.800 42.939 0.861 1 1 150 . 3 1 1 A 42 42 LEU N N 12 126.600 130.836 -4.236 1 1 151 . 3 1 1 A 43 43 ASP H H 13 8.660 8.836 -0.176 1 1 152 . 3 1 1 A 43 43 ASP HA H 13 4.910 5.413 -0.503 1 1 155 . 3 1 1 A 43 43 ASP C C 13 175.700 175.046 0.654 1 1 156 . 3 1 1 A 43 43 ASP CA C 13 53.800 52.968 0.832 1 1 157 . 3 1 1 A 43 43 ASP CB C 13 42.400 42.465 -0.065 1 1 158 . 3 1 1 A 43 43 ASP N N 13 121.800 124.837 -3.037 1 1 159 . 3 1 1 A 44 44 GLN H H 14 8.740 8.621 0.119 1 1 160 . 3 1 1 A 44 44 GLN HA H 14 4.800 4.972 -0.172 1 1 167 . 3 1 1 A 44 44 GLN C C 14 175.000 175.198 -0.198 1 1 168 . 3 1 1 A 44 44 GLN CA C 14 55.700 54.529 1.171 1 1 169 . 3 1 1 A 44 44 GLN CB C 14 30.600 30.651 -0.051 1 1 172 . 3 1 1 A 44 44 GLN N N 14 122.600 121.053 1.547 1 1 174 . 3 1 1 A 45 45 ASP H H 15 8.460 9.133 -0.673 1 1 175 . 3 1 1 A 45 45 ASP HA H 15 4.640 4.774 -0.134 1 1 178 . 3 1 1 A 45 45 ASP CA C 15 54.000 55.838 -1.838 1 1 179 . 3 1 1 A 45 45 ASP CB C 15 42.800 42.811 -0.011 1 1 180 . 3 1 1 A 45 45 ASP N N 15 122.800 125.930 -3.130 1 1 181 . 3 1 1 A 46 46 ASN HA H 16 4.330 4.972 -0.642 1 1 186 . 3 1 1 A 46 46 ASN CA C 16 54.400 51.993 2.407 1 1 187 . 3 1 1 A 46 46 ASN CB C 16 38.500 39.690 -1.190 1 1 189 . 3 1 1 A 47 47 GLY H H 17 8.360 8.806 -0.446 1 1 190 . 3 1 1 A 47 47 GLY HA2 H 17 2.960 3.835 -0.875 1 1 191 . 3 1 1 A 47 47 GLY HA3 H 17 3.270 3.835 -0.565 1 1 192 . 3 1 1 A 47 47 GLY C C 17 173.500 174.395 -0.895 1 1 193 . 3 1 1 A 47 47 GLY CA C 17 45.500 46.542 -1.042 1 1 194 . 3 1 1 A 47 47 GLY N N 17 106.800 106.876 -0.076 1 1 195 . 3 1 1 A 48 48 HIS H H 18 7.940 8.308 -0.368 1 1 196 . 3 1 1 A 48 48 HIS HA H 18 5.050 4.884 0.166 1 1 201 . 3 1 1 A 48 48 HIS C C 18 173.400 174.484 -1.084 1 1 202 . 3 1 1 A 48 48 HIS CA C 18 54.700 56.050 -1.350 1 1 203 . 3 1 1 A 48 48 HIS CB C 18 32.400 30.707 1.693 1 1 205 . 3 1 1 A 48 48 HIS N N 18 119.100 119.349 -0.249 1 1 206 . 3 1 1 A 49 49 ALA H H 19 8.940 9.308 -0.368 1 1 207 . 3 1 1 A 49 49 ALA HA H 19 5.180 4.988 0.192 1 1 211 . 3 1 1 A 49 49 ALA C C 19 175.300 176.505 -1.205 1 1 212 . 3 1 1 A 49 49 ALA CA C 19 50.600 50.494 0.106 1 1 213 . 3 1 1 A 49 49 ALA CB C 19 22.200 20.616 1.584 1 1 214 . 3 1 1 A 49 49 ALA N N 19 124.700 127.507 -2.807 1 1 215 . 3 1 1 A 50 50 ARG H H 20 8.540 8.563 -0.023 1 1 216 . 3 1 1 A 50 50 ARG HA H 20 5.180 4.807 0.373 1 1 223 . 3 1 1 A 50 50 ARG C C 20 174.400 175.057 -0.657 1 1 224 . 3 1 1 A 50 50 ARG CA C 20 54.200 55.901 -1.701 1 1 225 . 3 1 1 A 50 50 ARG CB C 20 34.200 30.970 3.230 1 1 228 . 3 1 1 A 50 50 ARG N N 20 120.000 122.409 -2.409 1 1 229 . 3 1 1 A 51 51 CYS H H 21 8.940 8.407 0.533 1 1 230 . 3 1 1 A 51 51 CYS HA H 21 4.660 4.694 -0.034 1 1 233 . 3 1 1 A 51 51 CYS C C 21 178.000 173.705 4.295 1 1 234 . 3 1 1 A 51 51 CYS CA C 21 59.100 58.194 0.906 1 1 235 . 3 1 1 A 51 51 CYS CB C 21 31.700 27.106 4.594 1 1 236 . 3 1 1 A 51 51 CYS N N 21 127.700 124.880 2.820 1 1 237 . 3 1 1 A 52 52 ARG H H 22 9.320 8.255 1.065 1 1 238 . 3 1 1 A 52 52 ARG HA H 22 4.130 4.278 -0.148 1 1 245 . 3 1 1 A 52 52 ARG C C 22 176.400 176.831 -0.431 1 1 246 . 3 1 1 A 52 52 ARG CA C 22 57.900 56.427 1.473 1 1 247 . 3 1 1 A 52 52 ARG CB C 22 30.300 30.705 -0.405 1 1 250 . 3 1 1 A 52 52 ARG N N 22 130.200 129.252 0.948 1 1 251 . 3 1 1 A 53 53 SER H H 23 8.720 8.669 0.051 1 1 252 . 3 1 1 A 53 53 SER HA H 23 4.360 3.951 0.409 1 1 255 . 3 1 1 A 53 53 SER C C 23 176.000 173.890 2.110 1 1 256 . 3 1 1 A 53 53 SER CA C 23 59.900 60.683 -0.783 1 1 257 . 3 1 1 A 53 53 SER CB C 23 62.900 61.014 1.886 1 1 258 . 3 1 1 A 53 53 SER N N 23 116.800 117.006 -0.206 1 1 259 . 3 1 1 A 54 54 CYS H H 24 9.290 8.154 1.136 1 1 260 . 3 1 1 A 54 54 CYS C C 24 177.200 175.351 1.849 1 1 261 . 3 1 1 A 54 54 CYS N N 24 121.000 118.732 2.268 1 1 262 . 3 1 1 A 55 55 GLY H H 25 7.630 7.622 0.008 1 1 263 . 3 1 1 A 55 55 GLY HA2 H 25 3.810 3.903 -0.093 1 1 264 . 3 1 1 A 55 55 GLY HA3 H 25 4.220 3.906 0.314 1 1 265 . 3 1 1 A 55 55 GLY CA C 25 46.000 45.123 0.877 1 1 266 . 3 1 1 A 55 55 GLY N N 25 111.500 109.592 1.908 1 1 267 . 3 1 1 A 56 56 GLU HA H 26 4.290 4.805 -0.515 1 1 272 . 3 1 1 A 56 56 GLU C C 26 175.000 175.114 -0.114 1 1 273 . 3 1 1 A 56 56 GLU CA C 26 57.500 55.608 1.892 1 1 274 . 3 1 1 A 56 56 GLU CB C 26 30.300 31.886 -1.586 1 1 275 . 3 1 1 A 57 57 PHE H H 27 8.610 8.817 -0.207 1 1 276 . 3 1 1 A 57 57 PHE HA H 27 5.210 5.627 -0.417 1 1 284 . 3 1 1 A 57 57 PHE C C 27 175.000 173.208 1.792 1 1 285 . 3 1 1 A 57 57 PHE CA C 27 57.100 55.901 1.199 1 1 286 . 3 1 1 A 57 57 PHE CB C 27 40.800 43.257 -2.457 1 1 292 . 3 1 1 A 57 57 PHE N N 27 124.500 117.041 7.459 1 1 293 . 3 1 1 A 58 58 ILE H H 28 8.730 9.476 -0.746 1 1 294 . 3 1 1 A 58 58 ILE HA H 28 4.300 4.622 -0.322 1 1 304 . 3 1 1 A 58 58 ILE C C 28 174.600 174.522 0.078 1 1 305 . 3 1 1 A 58 58 ILE CA C 28 59.700 60.595 -0.895 1 1 306 . 3 1 1 A 58 58 ILE CB C 28 41.700 40.829 0.871 1 1 310 . 3 1 1 A 58 58 ILE N N 28 126.100 120.720 5.380 1 1 311 . 3 1 1 A 59 59 GLU H H 29 8.640 8.910 -0.270 1 1 312 . 3 1 1 A 59 59 GLU HA H 29 4.290 4.641 -0.351 1 1 317 . 3 1 1 A 59 59 GLU C C 29 175.600 176.063 -0.463 1 1 318 . 3 1 1 A 59 59 GLU CA C 29 56.400 56.430 -0.030 1 1 319 . 3 1 1 A 59 59 GLU CB C 29 30.300 30.864 -0.564 1 1 321 . 3 1 1 A 59 59 GLU N N 29 127.100 128.874 -1.774 1 1 322 . 3 1 1 A 60 60 MET H H 30 8.410 9.150 -0.740 1 1 323 . 3 1 1 A 60 60 MET HA H 30 4.860 5.171 -0.311 1 1 331 . 3 1 1 A 60 60 MET C C 30 175.200 174.718 0.482 1 1 332 . 3 1 1 A 60 60 MET CA C 30 55.300 53.785 1.515 1 1 333 . 3 1 1 A 60 60 MET CB C 30 35.300 33.697 1.603 1 1 336 . 3 1 1 A 60 60 MET N N 30 123.800 125.392 -1.592 1 1 337 . 3 1 1 A 61 61 LYS H H 31 9.180 9.085 0.095 1 1 338 . 3 1 1 A 61 61 LYS HA H 31 4.650 4.866 -0.216 1 1 347 . 3 1 1 A 61 61 LYS C C 31 174.300 175.500 -1.200 1 1 348 . 3 1 1 A 61 61 LYS CA C 31 55.200 55.236 -0.036 1 1 349 . 3 1 1 A 61 61 LYS CB C 31 34.400 34.313 0.087 1 1 353 . 3 1 1 A 61 61 LYS N N 31 122.600 123.994 -1.394 1 1 354 . 3 1 1 A 62 62 ALA H H 32 8.350 8.855 -0.505 1 1 355 . 3 1 1 A 62 62 ALA HA H 32 4.210 4.608 -0.398 1 1 359 . 3 1 1 A 62 62 ALA C C 32 176.000 176.551 -0.551 1 1 360 . 3 1 1 A 62 62 ALA CA C 32 50.900 50.972 -0.072 1 1 361 . 3 1 1 A 62 62 ALA CB C 32 21.100 20.093 1.007 1 1 362 . 3 1 1 A 62 62 ALA N N 32 127.200 129.019 -1.819 1 1 363 . 3 1 1 A 63 63 LEU H H 33 9.180 8.898 0.282 1 1 364 . 3 1 1 A 63 63 LEU HA H 33 4.610 5.034 -0.424 1 1 374 . 3 1 1 A 63 63 LEU C C 33 175.000 175.099 -0.099 1 1 375 . 3 1 1 A 63 63 LEU CA C 33 52.800 53.391 -0.591 1 1 376 . 3 1 1 A 63 63 LEU CB C 33 44.200 45.589 -1.389 1 1 380 . 3 1 1 A 63 63 LEU N N 33 125.100 123.380 1.720 1 1 381 . 3 1 1 A 64 64 CYS H H 34 8.050 8.677 -0.627 1 1 382 . 3 1 1 A 64 64 CYS HA H 34 4.370 4.705 -0.335 1 1 385 . 3 1 1 A 64 64 CYS CA C 34 56.500 55.641 0.859 1 1 386 . 3 1 1 A 64 64 CYS CB C 34 31.500 29.471 2.029 1 1 387 . 3 1 1 A 64 64 CYS N N 34 123.400 120.692 2.708 1 1 388 . 3 1 1 A 65 65 PRO HA H 35 4.240 4.173 0.067 1 1 395 . 3 1 1 A 65 65 PRO C C 35 175.500 177.495 -1.995 1 1 396 . 3 1 1 A 65 65 PRO CA C 35 63.800 64.840 -1.040 1 1 397 . 3 1 1 A 65 65 PRO CB C 35 32.000 31.872 0.128 1 1 400 . 3 1 1 A 66 66 ASP H H 36 8.790 8.668 0.122 1 1 401 . 3 1 1 A 66 66 ASP HA H 36 4.520 4.281 0.239 1 1 404 . 3 1 1 A 66 66 ASP C C 36 176.600 176.511 0.089 1 1 405 . 3 1 1 A 66 66 ASP CA C 36 56.300 55.347 0.953 1 1 406 . 3 1 1 A 66 66 ASP CB C 36 40.800 38.915 1.885 1 1 407 . 3 1 1 A 66 66 ASP N N 36 121.700 115.055 6.645 1 1 408 . 3 1 1 A 67 67 CYS H H 37 7.750 7.656 0.094 1 1 409 . 3 1 1 A 67 67 CYS HA H 37 4.900 4.559 0.341 1 1 412 . 3 1 1 A 67 67 CYS C C 37 175.800 175.679 0.121 1 1 413 . 3 1 1 A 67 67 CYS CA C 37 58.200 58.289 -0.089 1 1 414 . 3 1 1 A 67 67 CYS CB C 37 32.800 30.120 2.680 1 1 415 . 3 1 1 A 67 67 CYS N N 37 116.000 116.679 -0.679 1 1 416 . 3 1 1 A 68 68 HIS H H 38 7.930 8.685 -0.755 1 1 417 . 3 1 1 A 68 68 HIS HA H 38 4.490 4.131 0.359 1 1 421 . 3 1 1 A 68 68 HIS C C 38 172.900 173.935 -1.035 1 1 422 . 3 1 1 A 68 68 HIS CA C 38 57.600 57.300 0.300 1 1 423 . 3 1 1 A 68 68 HIS CB C 38 26.600 26.919 -0.319 1 1 425 . 3 1 1 A 68 68 HIS N N 38 118.100 114.968 3.132 1 1 426 . 3 1 1 A 69 69 GLN H H 39 7.650 7.743 -0.093 1 1 427 . 3 1 1 A 69 69 GLN HA H 39 4.830 4.433 0.397 1 1 434 . 3 1 1 A 69 69 GLN CA C 39 53.600 54.560 -0.960 1 1 435 . 3 1 1 A 69 69 GLN CB C 39 28.500 28.831 -0.331 1 1 438 . 3 1 1 A 69 69 GLN N N 39 116.700 118.782 -2.082 1 1 440 . 3 1 1 A 70 70 PRO HA H 40 4.680 4.679 0.001 1 1 447 . 3 1 1 A 70 70 PRO C C 40 176.700 176.252 0.448 1 1 448 . 3 1 1 A 70 70 PRO CA C 40 63.900 62.723 1.177 1 1 449 . 3 1 1 A 70 70 PRO CB C 40 32.200 31.971 0.229 1 1 452 . 3 1 1 A 71 71 LEU H H 41 8.240 8.405 -0.165 1 1 453 . 3 1 1 A 71 71 LEU HA H 41 4.550 4.729 -0.179 1 1 463 . 3 1 1 A 71 71 LEU C C 41 177.700 175.967 1.733 1 1 464 . 3 1 1 A 71 71 LEU CA C 41 54.600 53.895 0.705 1 1 465 . 3 1 1 A 71 71 LEU CB C 41 43.500 43.673 -0.173 1 1 469 . 3 1 1 A 71 71 LEU N N 41 124.600 122.178 2.422 1 1 470 . 3 1 1 A 72 72 GLN H H 42 9.240 8.579 0.661 1 1 471 . 3 1 1 A 72 72 GLN HA H 42 4.540 4.577 -0.037 1 1 478 . 3 1 1 A 72 72 GLN C C 42 175.000 174.731 0.269 1 1 479 . 3 1 1 A 72 72 GLN CA C 42 55.600 55.298 0.302 1 1 480 . 3 1 1 A 72 72 GLN CB C 42 29.700 29.276 0.424 1 1 483 . 3 1 1 A 72 72 GLN N N 42 122.000 124.029 -2.029 1 1 485 . 3 1 1 A 73 73 VAL H H 43 8.570 8.633 -0.063 1 1 486 . 3 1 1 A 73 73 VAL HA H 43 4.310 4.276 0.034 1 1 494 . 3 1 1 A 73 73 VAL C C 43 175.700 175.659 0.041 1 1 495 . 3 1 1 A 73 73 VAL CA C 43 62.300 62.803 -0.503 1 1 496 . 3 1 1 A 73 73 VAL CB C 43 32.100 31.889 0.211 1 1 499 . 3 1 1 A 73 73 VAL N N 43 126.600 127.582 -0.982 1 1 500 . 3 1 1 A 74 74 LEU H H 44 9.010 9.317 -0.307 1 1 501 . 3 1 1 A 74 74 LEU HA H 44 4.540 4.876 -0.336 1 1 511 . 3 1 1 A 74 74 LEU C C 44 175.700 175.883 -0.183 1 1 512 . 3 1 1 A 74 74 LEU CA C 44 53.600 53.570 0.030 1 1 513 . 3 1 1 A 74 74 LEU CB C 44 42.600 43.716 -1.116 1 1 517 . 3 1 1 A 74 74 LEU N N 44 130.500 128.786 1.714 1 1 518 . 3 1 1 A 75 75 LYS H H 45 8.480 8.614 -0.134 1 1 519 . 3 1 1 A 75 75 LYS HA H 45 4.880 4.784 0.096 1 1 528 . 3 1 1 A 75 75 LYS C C 45 175.700 175.832 -0.132 1 1 529 . 3 1 1 A 75 75 LYS CA C 45 55.800 54.863 0.937 1 1 530 . 3 1 1 A 75 75 LYS CB C 45 33.800 33.837 -0.037 1 1 534 . 3 1 1 A 75 75 LYS N N 45 124.100 124.344 -0.244 1 1 535 . 3 1 1 A 76 76 ALA H H 46 8.250 8.929 -0.679 1 1 536 . 3 1 1 A 76 76 ALA HA H 46 4.560 4.608 -0.048 1 1 540 . 3 1 1 A 76 76 ALA CA C 46 52.100 50.073 2.027 1 1 541 . 3 1 1 A 76 76 ALA CB C 46 20.900 20.486 0.414 1 1 542 . 3 1 1 A 76 76 ALA N N 46 126.600 129.279 -2.679 1 1 543 . 3 1 1 A 77 77 CYS HA H 47 4.140 4.410 -0.270 1 1 546 . 3 1 1 A 77 77 CYS CA C 47 59.900 58.776 1.124 1 1 547 . 3 1 1 A 77 77 CYS CB C 47 25.900 27.449 -1.549 1 1 548 . 3 1 1 A 78 78 GLY HA2 H 48 3.720 3.853 -0.133 1 1 549 . 3 1 1 A 78 78 GLY HA3 H 48 4.110 3.854 0.256 1 1 550 . 3 1 1 A 78 78 GLY C C 48 173.300 173.401 -0.101 1 1 551 . 3 1 1 A 78 78 GLY CA C 48 45.600 45.734 -0.134 1 1 552 . 3 1 1 A 79 79 ALA H H 49 7.830 7.646 0.184 1 1 553 . 3 1 1 A 79 79 ALA HA H 49 4.660 4.777 -0.117 1 1 557 . 3 1 1 A 79 79 ALA C C 49 176.200 175.956 0.244 1 1 558 . 3 1 1 A 79 79 ALA CA C 49 51.300 50.618 0.682 1 1 559 . 3 1 1 A 79 79 ALA CB C 49 21.400 21.960 -0.560 1 1 560 . 3 1 1 A 79 79 ALA N N 49 124.100 121.608 2.492 1 1 561 . 3 1 1 A 80 80 VAL H H 50 8.090 8.915 -0.825 1 1 562 . 3 1 1 A 80 80 VAL HA H 50 4.630 4.709 -0.079 1 1 570 . 3 1 1 A 80 80 VAL C C 50 174.300 173.443 0.857 1 1 571 . 3 1 1 A 80 80 VAL CA C 50 61.500 61.586 -0.086 1 1 572 . 3 1 1 A 80 80 VAL CB C 50 34.200 32.619 1.581 1 1 575 . 3 1 1 A 80 80 VAL N N 50 119.800 122.423 -2.623 1 1 576 . 3 1 1 A 81 81 ASP H H 51 8.550 8.908 -0.358 1 1 577 . 3 1 1 A 81 81 ASP HA H 51 5.080 5.087 -0.007 1 1 580 . 3 1 1 A 81 81 ASP C C 51 173.600 174.265 -0.665 1 1 581 . 3 1 1 A 81 81 ASP CA C 51 52.900 52.146 0.754 1 1 582 . 3 1 1 A 81 81 ASP CB C 51 45.500 43.554 1.946 1 1 583 . 3 1 1 A 81 81 ASP N N 51 125.500 128.548 -3.048 1 1 584 . 3 1 1 A 82 82 TYR H H 52 8.970 9.115 -0.145 1 1 585 . 3 1 1 A 82 82 TYR HA H 52 5.140 5.051 0.089 1 1 592 . 3 1 1 A 82 82 TYR C C 52 174.600 174.718 -0.118 1 1 593 . 3 1 1 A 82 82 TYR CA C 52 57.400 56.897 0.503 1 1 594 . 3 1 1 A 82 82 TYR CB C 52 41.200 38.344 2.856 1 1 599 . 3 1 1 A 82 82 TYR N N 52 118.700 127.076 -8.376 1 1 600 . 3 1 1 A 83 83 PHE H H 53 9.210 9.173 0.037 1 1 601 . 3 1 1 A 83 83 PHE HA H 53 5.080 5.169 -0.089 1 1 609 . 3 1 1 A 83 83 PHE C C 53 173.200 174.013 -0.813 1 1 610 . 3 1 1 A 83 83 PHE CA C 53 56.600 56.919 -0.319 1 1 611 . 3 1 1 A 83 83 PHE CB C 53 44.400 40.996 3.404 1 1 617 . 3 1 1 A 83 83 PHE N N 53 123.300 126.060 -2.760 1 1 618 . 3 1 1 A 84 84 CYS H H 54 9.130 8.795 0.335 1 1 619 . 3 1 1 A 84 84 CYS HA H 54 4.820 4.512 0.308 1 1 622 . 3 1 1 A 84 84 CYS C C 54 175.900 173.267 2.633 1 1 623 . 3 1 1 A 84 84 CYS CA C 54 58.300 57.438 0.862 1 1 624 . 3 1 1 A 84 84 CYS CB C 54 29.700 27.080 2.620 1 1 625 . 3 1 1 A 84 84 CYS N N 54 131.000 127.747 3.253 1 1 626 . 3 1 1 A 85 85 GLN H H 55 9.500 8.519 0.981 1 1 627 . 3 1 1 A 85 85 GLN HA H 55 4.200 3.812 0.388 1 1 634 . 3 1 1 A 85 85 GLN C C 55 174.700 175.036 -0.336 1 1 635 . 3 1 1 A 85 85 GLN CA C 55 56.700 55.188 1.512 1 1 636 . 3 1 1 A 85 85 GLN CB C 55 29.000 28.064 0.936 1 1 639 . 3 1 1 A 85 85 GLN N N 55 129.000 128.650 0.350 1 1 641 . 3 1 1 A 86 86 HIS H H 56 8.880 8.153 0.727 1 1 642 . 3 1 1 A 86 86 HIS HA H 56 4.600 4.518 0.082 1 1 646 . 3 1 1 A 86 86 HIS C C 56 175.000 174.955 0.045 1 1 647 . 3 1 1 A 86 86 HIS CA C 56 55.300 54.801 0.499 1 1 648 . 3 1 1 A 86 86 HIS CB C 56 30.300 30.733 -0.433 1 1 650 . 3 1 1 A 86 86 HIS N N 56 122.500 125.550 -3.050 1 1 651 . 3 1 1 A 87 87 GLY H H 57 7.290 7.864 -0.574 1 1 652 . 3 1 1 A 87 87 GLY HA2 H 57 3.480 3.805 -0.325 1 1 653 . 3 1 1 A 87 87 GLY HA3 H 57 4.170 3.854 0.316 1 1 654 . 3 1 1 A 87 87 GLY C C 57 175.800 174.267 1.533 1 1 655 . 3 1 1 A 87 87 GLY CA C 57 45.100 46.577 -1.477 1 1 656 . 3 1 1 A 87 87 GLY N N 57 105.800 107.295 -1.495 1 1 657 . 3 1 1 A 88 88 HIS H H 58 7.490 8.127 -0.637 1 1 658 . 3 1 1 A 88 88 HIS HA H 58 4.680 4.604 0.076 1 1 663 . 3 1 1 A 88 88 HIS C C 58 174.200 175.141 -0.941 1 1 664 . 3 1 1 A 88 88 HIS CA C 58 59.900 57.463 2.437 1 1 665 . 3 1 1 A 88 88 HIS CB C 58 30.100 31.488 -1.388 1 1 668 . 3 1 1 A 88 88 HIS N N 58 116.400 116.076 0.324 1 1 669 . 3 1 1 A 89 89 GLY H H 59 7.610 6.912 0.698 1 1 670 . 3 1 1 A 89 89 GLY HA2 H 59 3.000 4.138 -1.138 1 1 671 . 3 1 1 A 89 89 GLY HA3 H 59 3.770 4.199 -0.429 1 1 672 . 3 1 1 A 89 89 GLY C C 59 173.100 172.292 0.808 1 1 673 . 3 1 1 A 89 89 GLY CA C 59 45.700 44.538 1.162 1 1 674 . 3 1 1 A 89 89 GLY N N 59 108.000 103.634 4.366 1 1 675 . 3 1 1 A 90 90 LEU H H 60 8.430 8.396 0.034 1 1 676 . 3 1 1 A 90 90 LEU HA H 60 4.720 5.096 -0.376 1 1 686 . 3 1 1 A 90 90 LEU C C 60 176.900 176.374 0.526 1 1 687 . 3 1 1 A 90 90 LEU CA C 60 55.900 54.384 1.516 1 1 688 . 3 1 1 A 90 90 LEU CB C 60 42.400 43.112 -0.712 1 1 692 . 3 1 1 A 90 90 LEU N N 60 124.400 122.209 2.191 1 1 693 . 3 1 1 A 91 91 ILE H H 61 8.750 9.481 -0.731 1 1 694 . 3 1 1 A 91 91 ILE HA H 61 4.300 4.898 -0.598 1 1 704 . 3 1 1 A 91 91 ILE C C 61 175.700 175.016 0.684 1 1 705 . 3 1 1 A 91 91 ILE CA C 61 57.300 59.950 -2.650 1 1 706 . 3 1 1 A 91 91 ILE CB C 61 37.900 40.163 -2.263 1 1 710 . 3 1 1 A 91 91 ILE N N 61 128.400 123.009 5.391 1 1 711 . 3 1 1 A 92 92 SER H H 62 8.460 8.785 -0.325 1 1 712 . 3 1 1 A 92 92 SER HA H 62 4.450 4.856 -0.406 1 1 715 . 3 1 1 A 92 92 SER C C 62 176.500 175.235 1.265 1 1 716 . 3 1 1 A 92 92 SER CA C 62 58.600 57.579 1.021 1 1 717 . 3 1 1 A 92 92 SER CB C 62 63.700 64.461 -0.761 1 1 718 . 3 1 1 A 92 92 SER N N 62 121.700 122.227 -0.527 1 1 719 . 3 1 1 A 93 93 LYS H H 63 9.040 9.115 -0.075 1 1 720 . 3 1 1 A 93 93 LYS HA H 63 3.880 3.823 0.057 1 1 729 . 3 1 1 A 93 93 LYS C C 63 178.100 178.248 -0.148 1 1 730 . 3 1 1 A 93 93 LYS CA C 63 60.400 60.387 0.013 1 1 731 . 3 1 1 A 93 93 LYS CB C 63 32.300 32.255 0.045 1 1 735 . 3 1 1 A 93 93 LYS N N 63 126.700 126.972 -0.272 1 1 736 . 3 1 1 A 94 94 LYS H H 64 8.040 8.144 -0.104 1 1 737 . 3 1 1 A 94 94 LYS HA H 64 4.220 4.280 -0.060 1 1 746 . 3 1 1 A 94 94 LYS C C 64 176.900 178.540 -1.640 1 1 747 . 3 1 1 A 94 94 LYS CA C 64 57.900 59.112 -1.212 1 1 748 . 3 1 1 A 94 94 LYS CB C 64 32.400 32.440 -0.040 1 1 752 . 3 1 1 A 94 94 LYS N N 64 114.800 118.815 -4.015 1 1 753 . 3 1 1 A 95 95 ARG H H 65 7.990 7.804 0.186 1 1 754 . 3 1 1 A 95 95 ARG HA H 65 4.350 4.079 0.271 1 1 761 . 3 1 1 A 95 95 ARG C C 65 176.100 176.884 -0.784 1 1 762 . 3 1 1 A 95 95 ARG CA C 65 56.000 58.807 -2.807 1 1 763 . 3 1 1 A 95 95 ARG CB C 65 32.400 29.946 2.454 1 1 766 . 3 1 1 A 95 95 ARG N N 65 116.500 119.344 -2.844 1 1 767 . 3 1 1 A 96 96 VAL H H 66 6.820 6.910 -0.090 1 1 768 . 3 1 1 A 96 96 VAL HA H 66 2.850 3.667 -0.817 1 1 776 . 3 1 1 A 96 96 VAL C C 66 174.400 175.176 -0.776 1 1 777 . 3 1 1 A 96 96 VAL CA C 66 65.200 62.791 2.409 1 1 778 . 3 1 1 A 96 96 VAL CB C 66 32.300 31.235 1.065 1 1 781 . 3 1 1 A 96 96 VAL N N 66 120.000 119.873 0.127 1 1 782 . 3 1 1 A 97 97 GLU H H 67 7.290 8.768 -1.478 1 1 783 . 3 1 1 A 97 97 GLU HA H 67 4.380 4.481 -0.101 1 1 788 . 3 1 1 A 97 97 GLU C C 67 173.800 174.905 -1.105 1 1 789 . 3 1 1 A 97 97 GLU CA C 67 54.500 55.240 -0.740 1 1 790 . 3 1 1 A 97 97 GLU CB C 67 30.700 30.100 0.600 1 1 792 . 3 1 1 A 97 97 GLU N N 67 126.200 127.515 -1.315 1 1 793 . 3 1 1 A 98 98 PHE H H 68 8.350 8.927 -0.577 1 1 794 . 3 1 1 A 98 98 PHE HA H 68 5.400 5.523 -0.123 1 1 802 . 3 1 1 A 98 98 PHE C C 68 176.200 176.367 -0.167 1 1 803 . 3 1 1 A 98 98 PHE CA C 68 57.800 57.208 0.592 1 1 804 . 3 1 1 A 98 98 PHE CB C 68 41.100 40.444 0.656 1 1 810 . 3 1 1 A 98 98 PHE N N 68 124.500 127.023 -2.523 1 1 811 . 3 1 1 A 99 99 VAL H H 69 8.800 8.811 -0.011 1 1 812 . 3 1 1 A 99 99 VAL HA H 69 4.720 4.959 -0.239 1 1 820 . 3 1 1 A 99 99 VAL C C 69 175.100 175.301 -0.201 1 1 821 . 3 1 1 A 99 99 VAL CA C 69 58.900 59.696 -0.796 1 1 822 . 3 1 1 A 99 99 VAL CB C 69 35.700 34.524 1.176 1 1 825 . 3 1 1 A 99 99 VAL N N 69 115.600 118.376 -2.776 1 1 826 . 3 1 1 A 100 100 LEU H H 70 8.510 8.701 -0.191 1 1 827 . 3 1 1 A 100 100 LEU HA H 70 4.460 4.522 -0.062 1 1 837 . 3 1 1 A 100 100 LEU C C 70 176.500 177.060 -0.560 1 1 838 . 3 1 1 A 100 100 LEU CA C 70 55.800 54.803 0.997 1 1 839 . 3 1 1 A 100 100 LEU CB C 70 41.800 41.453 0.347 1 1 843 . 3 1 1 A 100 100 LEU N N 70 122.100 122.841 -0.741 1 1 12 . 4 1 1 A 32 32 GLU H H 2 8.370 8.497 -0.127 1 1 13 . 4 1 1 A 32 32 GLU HA H 2 4.280 4.252 0.028 1 1 18 . 4 1 1 A 32 32 GLU C C 2 175.100 176.449 -1.349 1 1 19 . 4 1 1 A 32 32 GLU CA C 2 56.100 57.195 -1.095 1 1 20 . 4 1 1 A 32 32 GLU CB C 2 30.700 29.976 0.724 1 1 22 . 4 1 1 A 32 32 GLU N N 2 122.200 122.999 -0.799 1 1 23 . 4 1 1 A 33 33 LEU H H 3 8.530 8.272 0.258 1 1 24 . 4 1 1 A 33 33 LEU HA H 3 4.600 4.324 0.276 1 1 34 . 4 1 1 A 33 33 LEU C C 3 175.700 176.263 -0.563 1 1 35 . 4 1 1 A 33 33 LEU CA C 3 53.700 54.760 -1.060 1 1 36 . 4 1 1 A 33 33 LEU CB C 3 44.800 42.220 2.580 1 1 40 . 4 1 1 A 33 33 LEU N N 3 123.500 123.571 -0.071 1 1 41 . 4 1 1 A 34 34 HIS H H 4 8.420 8.911 -0.491 1 1 42 . 4 1 1 A 34 34 HIS HA H 4 4.820 5.688 -0.868 1 1 46 . 4 1 1 A 34 34 HIS C C 4 173.500 175.105 -1.605 1 1 47 . 4 1 1 A 34 34 HIS CA C 4 55.300 54.361 0.939 1 1 48 . 4 1 1 A 34 34 HIS CB C 4 32.300 34.054 -1.754 1 1 50 . 4 1 1 A 34 34 HIS N N 4 119.600 121.905 -2.305 1 1 51 . 4 1 1 A 35 35 CYS H H 5 9.320 8.909 0.411 1 1 52 . 4 1 1 A 35 35 CYS HA H 5 4.310 4.535 -0.225 1 1 55 . 4 1 1 A 35 35 CYS CA C 5 57.300 58.335 -1.035 1 1 56 . 4 1 1 A 35 35 CYS CB C 5 31.900 27.165 4.735 1 1 57 . 4 1 1 A 35 35 CYS N N 5 125.600 121.351 4.249 1 1 58 . 4 1 1 A 36 36 PRO HA H 6 4.460 4.368 0.092 1 1 65 . 4 1 1 A 36 36 PRO C C 6 177.000 178.003 -1.003 1 1 66 . 4 1 1 A 36 36 PRO CA C 6 64.200 64.813 -0.613 1 1 67 . 4 1 1 A 36 36 PRO CB C 6 32.300 32.200 0.100 1 1 70 . 4 1 1 A 37 37 GLN H H 7 9.280 8.295 0.985 1 1 71 . 4 1 1 A 37 37 GLN HA H 7 4.510 4.403 0.107 1 1 78 . 4 1 1 A 37 37 GLN C C 7 177.600 176.705 0.895 1 1 79 . 4 1 1 A 37 37 GLN CA C 7 57.400 58.205 -0.805 1 1 80 . 4 1 1 A 37 37 GLN CB C 7 29.900 29.802 0.098 1 1 83 . 4 1 1 A 37 37 GLN N N 7 119.800 116.316 3.484 1 1 85 . 4 1 1 A 38 38 CYS H H 8 8.770 7.794 0.976 1 1 86 . 4 1 1 A 38 38 CYS HA H 8 5.040 4.538 0.502 1 1 89 . 4 1 1 A 38 38 CYS C C 8 176.400 174.986 1.414 1 1 90 . 4 1 1 A 38 38 CYS CA C 8 59.200 58.542 0.658 1 1 91 . 4 1 1 A 38 38 CYS CB C 8 32.800 26.857 5.943 1 1 92 . 4 1 1 A 38 38 CYS N N 8 119.800 115.389 4.411 1 1 93 . 4 1 1 A 39 39 GLN H H 9 8.210 7.830 0.380 1 1 94 . 4 1 1 A 39 39 GLN HA H 9 4.170 4.517 -0.347 1 1 101 . 4 1 1 A 39 39 GLN C C 9 174.700 176.028 -1.328 1 1 102 . 4 1 1 A 39 39 GLN CA C 9 59.100 56.748 2.352 1 1 103 . 4 1 1 A 39 39 GLN CB C 9 26.100 28.843 -2.743 1 1 106 . 4 1 1 A 39 39 GLN N N 9 116.200 122.262 -6.062 1 1 108 . 4 1 1 A 40 40 HIS H H 10 8.670 8.637 0.033 1 1 109 . 4 1 1 A 40 40 HIS HA H 10 4.540 4.855 -0.315 1 1 113 . 4 1 1 A 40 40 HIS C C 10 175.200 173.438 1.762 1 1 114 . 4 1 1 A 40 40 HIS CA C 10 58.000 55.250 2.750 1 1 115 . 4 1 1 A 40 40 HIS CB C 10 31.200 30.770 0.430 1 1 117 . 4 1 1 A 40 40 HIS N N 10 123.200 121.865 1.335 1 1 118 . 4 1 1 A 41 41 VAL H H 11 8.180 8.468 -0.288 1 1 119 . 4 1 1 A 41 41 VAL HA H 11 3.880 4.289 -0.409 1 1 127 . 4 1 1 A 41 41 VAL C C 11 176.300 175.338 0.962 1 1 128 . 4 1 1 A 41 41 VAL CA C 11 64.100 62.728 1.372 1 1 129 . 4 1 1 A 41 41 VAL CB C 11 32.100 31.753 0.347 1 1 132 . 4 1 1 A 41 41 VAL N N 11 123.400 121.217 2.183 1 1 133 . 4 1 1 A 42 42 LEU H H 12 8.340 8.842 -0.502 1 1 134 . 4 1 1 A 42 42 LEU HA H 12 4.480 5.130 -0.650 1 1 144 . 4 1 1 A 42 42 LEU C C 12 176.700 174.879 1.821 1 1 145 . 4 1 1 A 42 42 LEU CA C 12 54.300 53.549 0.751 1 1 146 . 4 1 1 A 42 42 LEU CB C 12 43.800 45.221 -1.421 1 1 150 . 4 1 1 A 42 42 LEU N N 12 126.600 126.963 -0.363 1 1 151 . 4 1 1 A 43 43 ASP H H 13 8.660 8.835 -0.175 1 1 152 . 4 1 1 A 43 43 ASP HA H 13 4.910 5.223 -0.313 1 1 155 . 4 1 1 A 43 43 ASP C C 13 175.700 174.337 1.363 1 1 156 . 4 1 1 A 43 43 ASP CA C 13 53.800 52.651 1.149 1 1 157 . 4 1 1 A 43 43 ASP CB C 13 42.400 42.693 -0.293 1 1 158 . 4 1 1 A 43 43 ASP N N 13 121.800 124.255 -2.455 1 1 159 . 4 1 1 A 44 44 GLN H H 14 8.740 8.713 0.027 1 1 160 . 4 1 1 A 44 44 GLN HA H 14 4.800 5.158 -0.358 1 1 167 . 4 1 1 A 44 44 GLN C C 14 175.000 173.915 1.085 1 1 168 . 4 1 1 A 44 44 GLN CA C 14 55.700 54.144 1.556 1 1 169 . 4 1 1 A 44 44 GLN CB C 14 30.600 31.745 -1.145 1 1 172 . 4 1 1 A 44 44 GLN N N 14 122.600 122.634 -0.034 1 1 174 . 4 1 1 A 45 45 ASP H H 15 8.460 8.690 -0.230 1 1 175 . 4 1 1 A 45 45 ASP HA H 15 4.640 4.572 0.068 1 1 178 . 4 1 1 A 45 45 ASP CA C 15 54.000 52.797 1.203 1 1 179 . 4 1 1 A 45 45 ASP CB C 15 42.800 43.483 -0.683 1 1 180 . 4 1 1 A 45 45 ASP N N 15 122.800 119.619 3.181 1 1 181 . 4 1 1 A 46 46 ASN HA H 16 4.330 4.741 -0.411 1 1 186 . 4 1 1 A 46 46 ASN CA C 16 54.400 54.667 -0.267 1 1 187 . 4 1 1 A 46 46 ASN CB C 16 38.500 36.930 1.570 1 1 189 . 4 1 1 A 47 47 GLY H H 17 8.360 8.960 -0.600 1 1 190 . 4 1 1 A 47 47 GLY HA2 H 17 2.960 4.196 -1.236 1 1 191 . 4 1 1 A 47 47 GLY HA3 H 17 3.270 4.225 -0.955 1 1 192 . 4 1 1 A 47 47 GLY C C 17 173.500 173.820 -0.320 1 1 193 . 4 1 1 A 47 47 GLY CA C 17 45.500 45.596 -0.096 1 1 194 . 4 1 1 A 47 47 GLY N N 17 106.800 107.378 -0.578 1 1 195 . 4 1 1 A 48 48 HIS H H 18 7.940 7.819 0.121 1 1 196 . 4 1 1 A 48 48 HIS HA H 18 5.050 5.302 -0.252 1 1 201 . 4 1 1 A 48 48 HIS C C 18 173.400 172.800 0.600 1 1 202 . 4 1 1 A 48 48 HIS CA C 18 54.700 54.132 0.568 1 1 203 . 4 1 1 A 48 48 HIS CB C 18 32.400 33.312 -0.912 1 1 205 . 4 1 1 A 48 48 HIS N N 18 119.100 115.361 3.739 1 1 206 . 4 1 1 A 49 49 ALA H H 19 8.940 9.260 -0.320 1 1 207 . 4 1 1 A 49 49 ALA HA H 19 5.180 4.990 0.190 1 1 211 . 4 1 1 A 49 49 ALA C C 19 175.300 175.197 0.103 1 1 212 . 4 1 1 A 49 49 ALA CA C 19 50.600 50.130 0.470 1 1 213 . 4 1 1 A 49 49 ALA CB C 19 22.200 21.425 0.775 1 1 214 . 4 1 1 A 49 49 ALA N N 19 124.700 122.880 1.820 1 1 215 . 4 1 1 A 50 50 ARG H H 20 8.540 8.810 -0.270 1 1 216 . 4 1 1 A 50 50 ARG HA H 20 5.180 5.138 0.042 1 1 223 . 4 1 1 A 50 50 ARG C C 20 174.400 175.698 -1.298 1 1 224 . 4 1 1 A 50 50 ARG CA C 20 54.200 54.379 -0.179 1 1 225 . 4 1 1 A 50 50 ARG CB C 20 34.200 33.261 0.939 1 1 228 . 4 1 1 A 50 50 ARG N N 20 120.000 123.461 -3.461 1 1 229 . 4 1 1 A 51 51 CYS H H 21 8.940 9.274 -0.334 1 1 230 . 4 1 1 A 51 51 CYS HA H 21 4.660 4.520 0.140 1 1 233 . 4 1 1 A 51 51 CYS C C 21 178.000 175.340 2.660 1 1 234 . 4 1 1 A 51 51 CYS CA C 21 59.100 59.230 -0.130 1 1 235 . 4 1 1 A 51 51 CYS CB C 21 31.700 27.504 4.196 1 1 236 . 4 1 1 A 51 51 CYS N N 21 127.700 126.064 1.636 1 1 237 . 4 1 1 A 52 52 ARG H H 22 9.320 8.306 1.014 1 1 238 . 4 1 1 A 52 52 ARG HA H 22 4.130 3.945 0.185 1 1 245 . 4 1 1 A 52 52 ARG C C 22 176.400 177.295 -0.895 1 1 246 . 4 1 1 A 52 52 ARG CA C 22 57.900 59.537 -1.637 1 1 247 . 4 1 1 A 52 52 ARG CB C 22 30.300 30.142 0.158 1 1 250 . 4 1 1 A 52 52 ARG N N 22 130.200 126.735 3.465 1 1 251 . 4 1 1 A 53 53 SER H H 23 8.720 7.704 1.016 1 1 252 . 4 1 1 A 53 53 SER HA H 23 4.360 4.437 -0.077 1 1 255 . 4 1 1 A 53 53 SER C C 23 176.000 175.086 0.914 1 1 256 . 4 1 1 A 53 53 SER CA C 23 59.900 58.091 1.809 1 1 257 . 4 1 1 A 53 53 SER CB C 23 62.900 63.804 -0.904 1 1 258 . 4 1 1 A 53 53 SER N N 23 116.800 112.587 4.213 1 1 259 . 4 1 1 A 54 54 CYS H H 24 9.290 7.687 1.603 1 1 260 . 4 1 1 A 54 54 CYS C C 24 177.200 174.951 2.249 1 1 261 . 4 1 1 A 54 54 CYS N N 24 121.000 118.746 2.254 1 1 262 . 4 1 1 A 55 55 GLY H H 25 7.630 7.840 -0.210 1 1 263 . 4 1 1 A 55 55 GLY HA2 H 25 3.810 4.037 -0.227 1 1 264 . 4 1 1 A 55 55 GLY HA3 H 25 4.220 4.044 0.176 1 1 265 . 4 1 1 A 55 55 GLY CA C 25 46.000 45.435 0.565 1 1 266 . 4 1 1 A 55 55 GLY N N 25 111.500 107.095 4.405 1 1 267 . 4 1 1 A 56 56 GLU HA H 26 4.290 4.214 0.076 1 1 272 . 4 1 1 A 56 56 GLU C C 26 175.000 175.493 -0.493 1 1 273 . 4 1 1 A 56 56 GLU CA C 26 57.500 57.277 0.223 1 1 274 . 4 1 1 A 56 56 GLU CB C 26 30.300 30.697 -0.397 1 1 275 . 4 1 1 A 57 57 PHE H H 27 8.610 8.421 0.189 1 1 276 . 4 1 1 A 57 57 PHE HA H 27 5.210 5.631 -0.421 1 1 284 . 4 1 1 A 57 57 PHE C C 27 175.000 174.284 0.716 1 1 285 . 4 1 1 A 57 57 PHE CA C 27 57.100 55.570 1.530 1 1 286 . 4 1 1 A 57 57 PHE CB C 27 40.800 41.626 -0.826 1 1 292 . 4 1 1 A 57 57 PHE N N 27 124.500 118.929 5.571 1 1 293 . 4 1 1 A 58 58 ILE H H 28 8.730 9.580 -0.850 1 1 294 . 4 1 1 A 58 58 ILE HA H 28 4.300 4.730 -0.430 1 1 304 . 4 1 1 A 58 58 ILE C C 28 174.600 175.261 -0.661 1 1 305 . 4 1 1 A 58 58 ILE CA C 28 59.700 60.399 -0.699 1 1 306 . 4 1 1 A 58 58 ILE CB C 28 41.700 40.013 1.687 1 1 310 . 4 1 1 A 58 58 ILE N N 28 126.100 125.524 0.576 1 1 311 . 4 1 1 A 59 59 GLU H H 29 8.640 8.907 -0.267 1 1 312 . 4 1 1 A 59 59 GLU HA H 29 4.290 4.544 -0.254 1 1 317 . 4 1 1 A 59 59 GLU C C 29 175.600 175.971 -0.371 1 1 318 . 4 1 1 A 59 59 GLU CA C 29 56.400 57.115 -0.715 1 1 319 . 4 1 1 A 59 59 GLU CB C 29 30.300 30.572 -0.272 1 1 321 . 4 1 1 A 59 59 GLU N N 29 127.100 127.709 -0.609 1 1 322 . 4 1 1 A 60 60 MET H H 30 8.410 8.869 -0.459 1 1 323 . 4 1 1 A 60 60 MET HA H 30 4.860 5.543 -0.683 1 1 331 . 4 1 1 A 60 60 MET C C 30 175.200 174.834 0.366 1 1 332 . 4 1 1 A 60 60 MET CA C 30 55.300 54.145 1.155 1 1 333 . 4 1 1 A 60 60 MET CB C 30 35.300 34.317 0.983 1 1 336 . 4 1 1 A 60 60 MET N N 30 123.800 121.789 2.011 1 1 337 . 4 1 1 A 61 61 LYS H H 31 9.180 8.901 0.279 1 1 338 . 4 1 1 A 61 61 LYS HA H 31 4.650 4.792 -0.142 1 1 347 . 4 1 1 A 61 61 LYS C C 31 174.300 175.320 -1.020 1 1 348 . 4 1 1 A 61 61 LYS CA C 31 55.200 55.793 -0.593 1 1 349 . 4 1 1 A 61 61 LYS CB C 31 34.400 33.356 1.044 1 1 353 . 4 1 1 A 61 61 LYS N N 31 122.600 124.644 -2.044 1 1 354 . 4 1 1 A 62 62 ALA H H 32 8.350 8.611 -0.261 1 1 355 . 4 1 1 A 62 62 ALA HA H 32 4.210 4.399 -0.189 1 1 359 . 4 1 1 A 62 62 ALA C C 32 176.000 176.899 -0.899 1 1 360 . 4 1 1 A 62 62 ALA CA C 32 50.900 51.856 -0.956 1 1 361 . 4 1 1 A 62 62 ALA CB C 32 21.100 19.299 1.801 1 1 362 . 4 1 1 A 62 62 ALA N N 32 127.200 130.115 -2.915 1 1 363 . 4 1 1 A 63 63 LEU H H 33 9.180 8.744 0.436 1 1 364 . 4 1 1 A 63 63 LEU HA H 33 4.610 5.042 -0.432 1 1 374 . 4 1 1 A 63 63 LEU C C 33 175.000 175.558 -0.558 1 1 375 . 4 1 1 A 63 63 LEU CA C 33 52.800 53.401 -0.601 1 1 376 . 4 1 1 A 63 63 LEU CB C 33 44.200 44.969 -0.769 1 1 380 . 4 1 1 A 63 63 LEU N N 33 125.100 123.264 1.836 1 1 381 . 4 1 1 A 64 64 CYS H H 34 8.050 8.145 -0.095 1 1 382 . 4 1 1 A 64 64 CYS HA H 34 4.370 4.511 -0.141 1 1 385 . 4 1 1 A 64 64 CYS CA C 34 56.500 57.006 -0.506 1 1 386 . 4 1 1 A 64 64 CYS CB C 34 31.500 28.737 2.763 1 1 387 . 4 1 1 A 64 64 CYS N N 34 123.400 121.804 1.596 1 1 388 . 4 1 1 A 65 65 PRO HA H 35 4.240 3.972 0.268 1 1 395 . 4 1 1 A 65 65 PRO C C 35 175.500 177.067 -1.567 1 1 396 . 4 1 1 A 65 65 PRO CA C 35 63.800 64.981 -1.181 1 1 397 . 4 1 1 A 65 65 PRO CB C 35 32.000 31.770 0.230 1 1 400 . 4 1 1 A 66 66 ASP H H 36 8.790 8.651 0.139 1 1 401 . 4 1 1 A 66 66 ASP HA H 36 4.520 4.448 0.072 1 1 404 . 4 1 1 A 66 66 ASP C C 36 176.600 176.501 0.099 1 1 405 . 4 1 1 A 66 66 ASP CA C 36 56.300 54.836 1.464 1 1 406 . 4 1 1 A 66 66 ASP CB C 36 40.800 40.001 0.799 1 1 407 . 4 1 1 A 66 66 ASP N N 36 121.700 114.709 6.991 1 1 408 . 4 1 1 A 67 67 CYS H H 37 7.750 7.934 -0.184 1 1 409 . 4 1 1 A 67 67 CYS HA H 37 4.900 4.549 0.351 1 1 412 . 4 1 1 A 67 67 CYS C C 37 175.800 174.907 0.893 1 1 413 . 4 1 1 A 67 67 CYS CA C 37 58.200 59.708 -1.508 1 1 414 . 4 1 1 A 67 67 CYS CB C 37 32.800 29.698 3.102 1 1 415 . 4 1 1 A 67 67 CYS N N 37 116.000 117.493 -1.493 1 1 416 . 4 1 1 A 68 68 HIS H H 38 7.930 8.864 -0.934 1 1 417 . 4 1 1 A 68 68 HIS HA H 38 4.490 4.140 0.350 1 1 421 . 4 1 1 A 68 68 HIS C C 38 172.900 174.213 -1.313 1 1 422 . 4 1 1 A 68 68 HIS CA C 38 57.600 57.101 0.499 1 1 423 . 4 1 1 A 68 68 HIS CB C 38 26.600 26.752 -0.152 1 1 425 . 4 1 1 A 68 68 HIS N N 38 118.100 115.849 2.251 1 1 426 . 4 1 1 A 69 69 GLN H H 39 7.650 7.818 -0.168 1 1 427 . 4 1 1 A 69 69 GLN HA H 39 4.830 4.802 0.028 1 1 434 . 4 1 1 A 69 69 GLN CA C 39 53.600 52.533 1.067 1 1 435 . 4 1 1 A 69 69 GLN CB C 39 28.500 29.509 -1.009 1 1 438 . 4 1 1 A 69 69 GLN N N 39 116.700 117.782 -1.082 1 1 440 . 4 1 1 A 70 70 PRO HA H 40 4.680 4.591 0.089 1 1 447 . 4 1 1 A 70 70 PRO C C 40 176.700 177.369 -0.669 1 1 448 . 4 1 1 A 70 70 PRO CA C 40 63.900 63.215 0.685 1 1 449 . 4 1 1 A 70 70 PRO CB C 40 32.200 31.956 0.244 1 1 452 . 4 1 1 A 71 71 LEU H H 41 8.240 8.691 -0.451 1 1 453 . 4 1 1 A 71 71 LEU HA H 41 4.550 4.523 0.027 1 1 463 . 4 1 1 A 71 71 LEU C C 41 177.700 176.676 1.024 1 1 464 . 4 1 1 A 71 71 LEU CA C 41 54.600 54.208 0.392 1 1 465 . 4 1 1 A 71 71 LEU CB C 41 43.500 42.454 1.046 1 1 469 . 4 1 1 A 71 71 LEU N N 41 124.600 122.747 1.853 1 1 470 . 4 1 1 A 72 72 GLN H H 42 9.240 8.939 0.301 1 1 471 . 4 1 1 A 72 72 GLN HA H 42 4.540 4.605 -0.065 1 1 478 . 4 1 1 A 72 72 GLN C C 42 175.000 174.669 0.331 1 1 479 . 4 1 1 A 72 72 GLN CA C 42 55.600 55.023 0.577 1 1 480 . 4 1 1 A 72 72 GLN CB C 42 29.700 29.799 -0.099 1 1 483 . 4 1 1 A 72 72 GLN N N 42 122.000 122.045 -0.045 1 1 485 . 4 1 1 A 73 73 VAL H H 43 8.570 8.507 0.063 1 1 486 . 4 1 1 A 73 73 VAL HA H 43 4.310 4.251 0.059 1 1 494 . 4 1 1 A 73 73 VAL C C 43 175.700 175.533 0.167 1 1 495 . 4 1 1 A 73 73 VAL CA C 43 62.300 62.835 -0.535 1 1 496 . 4 1 1 A 73 73 VAL CB C 43 32.100 31.288 0.812 1 1 499 . 4 1 1 A 73 73 VAL N N 43 126.600 127.478 -0.878 1 1 500 . 4 1 1 A 74 74 LEU H H 44 9.010 9.220 -0.210 1 1 501 . 4 1 1 A 74 74 LEU HA H 44 4.540 4.886 -0.346 1 1 511 . 4 1 1 A 74 74 LEU C C 44 175.700 175.946 -0.246 1 1 512 . 4 1 1 A 74 74 LEU CA C 44 53.600 53.555 0.045 1 1 513 . 4 1 1 A 74 74 LEU CB C 44 42.600 42.961 -0.361 1 1 517 . 4 1 1 A 74 74 LEU N N 44 130.500 128.688 1.812 1 1 518 . 4 1 1 A 75 75 LYS H H 45 8.480 8.849 -0.369 1 1 519 . 4 1 1 A 75 75 LYS HA H 45 4.880 4.689 0.191 1 1 528 . 4 1 1 A 75 75 LYS C C 45 175.700 176.261 -0.561 1 1 529 . 4 1 1 A 75 75 LYS CA C 45 55.800 55.164 0.636 1 1 530 . 4 1 1 A 75 75 LYS CB C 45 33.800 32.419 1.381 1 1 534 . 4 1 1 A 75 75 LYS N N 45 124.100 124.941 -0.841 1 1 535 . 4 1 1 A 76 76 ALA H H 46 8.250 8.709 -0.459 1 1 536 . 4 1 1 A 76 76 ALA HA H 46 4.560 4.454 0.106 1 1 540 . 4 1 1 A 76 76 ALA CA C 46 52.100 51.399 0.701 1 1 541 . 4 1 1 A 76 76 ALA CB C 46 20.900 18.542 2.358 1 1 542 . 4 1 1 A 76 76 ALA N N 46 126.600 127.876 -1.276 1 1 543 . 4 1 1 A 77 77 CYS HA H 47 4.140 4.140 0.000 1 1 546 . 4 1 1 A 77 77 CYS CA C 47 59.900 59.758 0.142 1 1 547 . 4 1 1 A 77 77 CYS CB C 47 25.900 25.429 0.471 1 1 548 . 4 1 1 A 78 78 GLY HA2 H 48 3.720 4.041 -0.321 1 1 549 . 4 1 1 A 78 78 GLY HA3 H 48 4.110 4.042 0.068 1 1 550 . 4 1 1 A 78 78 GLY C C 48 173.300 174.296 -0.996 1 1 551 . 4 1 1 A 78 78 GLY CA C 48 45.600 45.407 0.193 1 1 552 . 4 1 1 A 79 79 ALA H H 49 7.830 7.735 0.095 1 1 553 . 4 1 1 A 79 79 ALA HA H 49 4.660 4.792 -0.132 1 1 557 . 4 1 1 A 79 79 ALA C C 49 176.200 175.574 0.626 1 1 558 . 4 1 1 A 79 79 ALA CA C 49 51.300 50.719 0.581 1 1 559 . 4 1 1 A 79 79 ALA CB C 49 21.400 22.345 -0.945 1 1 560 . 4 1 1 A 79 79 ALA N N 49 124.100 122.868 1.232 1 1 561 . 4 1 1 A 80 80 VAL H H 50 8.090 8.626 -0.536 1 1 562 . 4 1 1 A 80 80 VAL HA H 50 4.630 4.964 -0.334 1 1 570 . 4 1 1 A 80 80 VAL C C 50 174.300 173.928 0.372 1 1 571 . 4 1 1 A 80 80 VAL CA C 50 61.500 61.269 0.231 1 1 572 . 4 1 1 A 80 80 VAL CB C 50 34.200 33.789 0.411 1 1 575 . 4 1 1 A 80 80 VAL N N 50 119.800 120.227 -0.427 1 1 576 . 4 1 1 A 81 81 ASP H H 51 8.550 9.162 -0.612 1 1 577 . 4 1 1 A 81 81 ASP HA H 51 5.080 5.282 -0.202 1 1 580 . 4 1 1 A 81 81 ASP C C 51 173.600 174.862 -1.262 1 1 581 . 4 1 1 A 81 81 ASP CA C 51 52.900 52.895 0.005 1 1 582 . 4 1 1 A 81 81 ASP CB C 51 45.500 43.092 2.408 1 1 583 . 4 1 1 A 81 81 ASP N N 51 125.500 127.575 -2.075 1 1 584 . 4 1 1 A 82 82 TYR H H 52 8.970 9.216 -0.246 1 1 585 . 4 1 1 A 82 82 TYR HA H 52 5.140 4.957 0.183 1 1 592 . 4 1 1 A 82 82 TYR C C 52 174.600 174.992 -0.392 1 1 593 . 4 1 1 A 82 82 TYR CA C 52 57.400 57.293 0.107 1 1 594 . 4 1 1 A 82 82 TYR CB C 52 41.200 37.871 3.329 1 1 599 . 4 1 1 A 82 82 TYR N N 52 118.700 123.568 -4.868 1 1 600 . 4 1 1 A 83 83 PHE H H 53 9.210 9.122 0.088 1 1 601 . 4 1 1 A 83 83 PHE HA H 53 5.080 5.140 -0.060 1 1 609 . 4 1 1 A 83 83 PHE C C 53 173.200 174.009 -0.809 1 1 610 . 4 1 1 A 83 83 PHE CA C 53 56.600 57.088 -0.488 1 1 611 . 4 1 1 A 83 83 PHE CB C 53 44.400 41.169 3.231 1 1 617 . 4 1 1 A 83 83 PHE N N 53 123.300 125.911 -2.611 1 1 618 . 4 1 1 A 84 84 CYS H H 54 9.130 8.832 0.298 1 1 619 . 4 1 1 A 84 84 CYS HA H 54 4.820 4.397 0.423 1 1 622 . 4 1 1 A 84 84 CYS C C 54 175.900 173.155 2.745 1 1 623 . 4 1 1 A 84 84 CYS CA C 54 58.300 57.577 0.723 1 1 624 . 4 1 1 A 84 84 CYS CB C 54 29.700 26.926 2.774 1 1 625 . 4 1 1 A 84 84 CYS N N 54 131.000 126.893 4.107 1 1 626 . 4 1 1 A 85 85 GLN H H 55 9.500 8.148 1.352 1 1 627 . 4 1 1 A 85 85 GLN HA H 55 4.200 3.939 0.261 1 1 634 . 4 1 1 A 85 85 GLN C C 55 174.700 175.197 -0.497 1 1 635 . 4 1 1 A 85 85 GLN CA C 55 56.700 55.306 1.394 1 1 636 . 4 1 1 A 85 85 GLN CB C 55 29.000 28.171 0.829 1 1 639 . 4 1 1 A 85 85 GLN N N 55 129.000 128.562 0.438 1 1 641 . 4 1 1 A 86 86 HIS H H 56 8.880 8.018 0.862 1 1 642 . 4 1 1 A 86 86 HIS HA H 56 4.600 4.604 -0.004 1 1 646 . 4 1 1 A 86 86 HIS C C 56 175.000 175.464 -0.464 1 1 647 . 4 1 1 A 86 86 HIS CA C 56 55.300 55.479 -0.179 1 1 648 . 4 1 1 A 86 86 HIS CB C 56 30.300 30.893 -0.593 1 1 650 . 4 1 1 A 86 86 HIS N N 56 122.500 125.518 -3.018 1 1 651 . 4 1 1 A 87 87 GLY H H 57 7.290 7.910 -0.620 1 1 652 . 4 1 1 A 87 87 GLY HA2 H 57 3.480 3.933 -0.453 1 1 653 . 4 1 1 A 87 87 GLY HA3 H 57 4.170 3.939 0.231 1 1 654 . 4 1 1 A 87 87 GLY C C 57 175.800 174.685 1.115 1 1 655 . 4 1 1 A 87 87 GLY CA C 57 45.100 46.300 -1.200 1 1 656 . 4 1 1 A 87 87 GLY N N 57 105.800 109.104 -3.304 1 1 657 . 4 1 1 A 88 88 HIS H H 58 7.490 7.662 -0.172 1 1 658 . 4 1 1 A 88 88 HIS HA H 58 4.680 4.551 0.129 1 1 663 . 4 1 1 A 88 88 HIS C C 58 174.200 175.220 -1.020 1 1 664 . 4 1 1 A 88 88 HIS CA C 58 59.900 57.954 1.946 1 1 665 . 4 1 1 A 88 88 HIS CB C 58 30.100 31.123 -1.023 1 1 668 . 4 1 1 A 88 88 HIS N N 58 116.400 117.029 -0.629 1 1 669 . 4 1 1 A 89 89 GLY H H 59 7.610 6.812 0.798 1 1 670 . 4 1 1 A 89 89 GLY HA2 H 59 3.000 4.063 -1.063 1 1 671 . 4 1 1 A 89 89 GLY HA3 H 59 3.770 4.137 -0.367 1 1 672 . 4 1 1 A 89 89 GLY C C 59 173.100 172.345 0.755 1 1 673 . 4 1 1 A 89 89 GLY CA C 59 45.700 43.931 1.769 1 1 674 . 4 1 1 A 89 89 GLY N N 59 108.000 104.377 3.623 1 1 675 . 4 1 1 A 90 90 LEU H H 60 8.430 8.397 0.033 1 1 676 . 4 1 1 A 90 90 LEU HA H 60 4.720 4.936 -0.216 1 1 686 . 4 1 1 A 90 90 LEU C C 60 176.900 176.339 0.561 1 1 687 . 4 1 1 A 90 90 LEU CA C 60 55.900 54.245 1.655 1 1 688 . 4 1 1 A 90 90 LEU CB C 60 42.400 43.165 -0.765 1 1 692 . 4 1 1 A 90 90 LEU N N 60 124.400 122.114 2.286 1 1 693 . 4 1 1 A 91 91 ILE H H 61 8.750 9.342 -0.592 1 1 694 . 4 1 1 A 91 91 ILE HA H 61 4.300 4.631 -0.331 1 1 704 . 4 1 1 A 91 91 ILE C C 61 175.700 176.070 -0.370 1 1 705 . 4 1 1 A 91 91 ILE CA C 61 57.300 60.172 -2.872 1 1 706 . 4 1 1 A 91 91 ILE CB C 61 37.900 39.795 -1.895 1 1 710 . 4 1 1 A 91 91 ILE N N 61 128.400 125.742 2.658 1 1 711 . 4 1 1 A 92 92 SER H H 62 8.460 8.664 -0.204 1 1 712 . 4 1 1 A 92 92 SER HA H 62 4.450 4.497 -0.047 1 1 715 . 4 1 1 A 92 92 SER C C 62 176.500 175.112 1.388 1 1 716 . 4 1 1 A 92 92 SER CA C 62 58.600 59.093 -0.493 1 1 717 . 4 1 1 A 92 92 SER CB C 62 63.700 63.496 0.204 1 1 718 . 4 1 1 A 92 92 SER N N 62 121.700 122.029 -0.329 1 1 719 . 4 1 1 A 93 93 LYS H H 63 9.040 8.844 0.196 1 1 720 . 4 1 1 A 93 93 LYS HA H 63 3.880 3.788 0.092 1 1 729 . 4 1 1 A 93 93 LYS C C 63 178.100 178.187 -0.087 1 1 730 . 4 1 1 A 93 93 LYS CA C 63 60.400 60.323 0.077 1 1 731 . 4 1 1 A 93 93 LYS CB C 63 32.300 32.134 0.166 1 1 735 . 4 1 1 A 93 93 LYS N N 63 126.700 125.116 1.584 1 1 736 . 4 1 1 A 94 94 LYS H H 64 8.040 8.305 -0.265 1 1 737 . 4 1 1 A 94 94 LYS HA H 64 4.220 4.303 -0.083 1 1 746 . 4 1 1 A 94 94 LYS C C 64 176.900 177.290 -0.390 1 1 747 . 4 1 1 A 94 94 LYS CA C 64 57.900 57.864 0.036 1 1 748 . 4 1 1 A 94 94 LYS CB C 64 32.400 31.945 0.455 1 1 752 . 4 1 1 A 94 94 LYS N N 64 114.800 118.792 -3.992 1 1 753 . 4 1 1 A 95 95 ARG H H 65 7.990 8.060 -0.070 1 1 754 . 4 1 1 A 95 95 ARG HA H 65 4.350 4.403 -0.053 1 1 761 . 4 1 1 A 95 95 ARG C C 65 176.100 176.643 -0.543 1 1 762 . 4 1 1 A 95 95 ARG CA C 65 56.000 57.143 -1.143 1 1 763 . 4 1 1 A 95 95 ARG CB C 65 32.400 30.633 1.767 1 1 766 . 4 1 1 A 95 95 ARG N N 65 116.500 118.823 -2.323 1 1 767 . 4 1 1 A 96 96 VAL H H 66 6.820 6.906 -0.086 1 1 768 . 4 1 1 A 96 96 VAL HA H 66 2.850 3.712 -0.862 1 1 776 . 4 1 1 A 96 96 VAL C C 66 174.400 174.821 -0.421 1 1 777 . 4 1 1 A 96 96 VAL CA C 66 65.200 62.440 2.760 1 1 778 . 4 1 1 A 96 96 VAL CB C 66 32.300 31.647 0.653 1 1 781 . 4 1 1 A 96 96 VAL N N 66 120.000 120.635 -0.635 1 1 782 . 4 1 1 A 97 97 GLU H H 67 7.290 8.551 -1.261 1 1 783 . 4 1 1 A 97 97 GLU HA H 67 4.380 4.442 -0.062 1 1 788 . 4 1 1 A 97 97 GLU C C 67 173.800 174.896 -1.096 1 1 789 . 4 1 1 A 97 97 GLU CA C 67 54.500 55.167 -0.667 1 1 790 . 4 1 1 A 97 97 GLU CB C 67 30.700 30.359 0.341 1 1 792 . 4 1 1 A 97 97 GLU N N 67 126.200 127.563 -1.363 1 1 793 . 4 1 1 A 98 98 PHE H H 68 8.350 9.010 -0.660 1 1 794 . 4 1 1 A 98 98 PHE HA H 68 5.400 5.129 0.271 1 1 802 . 4 1 1 A 98 98 PHE C C 68 176.200 176.130 0.070 1 1 803 . 4 1 1 A 98 98 PHE CA C 68 57.800 57.402 0.398 1 1 804 . 4 1 1 A 98 98 PHE CB C 68 41.100 40.266 0.834 1 1 810 . 4 1 1 A 98 98 PHE N N 68 124.500 127.001 -2.501 1 1 811 . 4 1 1 A 99 99 VAL H H 69 8.800 8.746 0.054 1 1 812 . 4 1 1 A 99 99 VAL HA H 69 4.720 4.983 -0.263 1 1 820 . 4 1 1 A 99 99 VAL C C 69 175.100 175.522 -0.422 1 1 821 . 4 1 1 A 99 99 VAL CA C 69 58.900 59.246 -0.346 1 1 822 . 4 1 1 A 99 99 VAL CB C 69 35.700 35.404 0.296 1 1 825 . 4 1 1 A 99 99 VAL N N 69 115.600 118.219 -2.619 1 1 826 . 4 1 1 A 100 100 LEU H H 70 8.510 8.648 -0.138 1 1 827 . 4 1 1 A 100 100 LEU HA H 70 4.460 4.467 -0.007 1 1 837 . 4 1 1 A 100 100 LEU C C 70 176.500 176.965 -0.465 1 1 838 . 4 1 1 A 100 100 LEU CA C 70 55.800 55.292 0.508 1 1 839 . 4 1 1 A 100 100 LEU CB C 70 41.800 41.772 0.028 1 1 843 . 4 1 1 A 100 100 LEU N N 70 122.100 122.815 -0.715 1 1 12 . 5 1 1 A 32 32 GLU H H 2 8.370 8.743 -0.373 1 1 13 . 5 1 1 A 32 32 GLU HA H 2 4.280 4.656 -0.376 1 1 18 . 5 1 1 A 32 32 GLU C C 2 175.100 175.576 -0.476 1 1 19 . 5 1 1 A 32 32 GLU CA C 2 56.100 56.106 -0.006 1 1 20 . 5 1 1 A 32 32 GLU CB C 2 30.700 30.168 0.532 1 1 22 . 5 1 1 A 32 32 GLU N N 2 122.200 124.137 -1.937 1 1 23 . 5 1 1 A 33 33 LEU H H 3 8.530 8.665 -0.135 1 1 24 . 5 1 1 A 33 33 LEU HA H 3 4.600 4.639 -0.039 1 1 34 . 5 1 1 A 33 33 LEU C C 3 175.700 175.151 0.549 1 1 35 . 5 1 1 A 33 33 LEU CA C 3 53.700 52.755 0.945 1 1 36 . 5 1 1 A 33 33 LEU CB C 3 44.800 44.906 -0.106 1 1 40 . 5 1 1 A 33 33 LEU N N 3 123.500 127.786 -4.286 1 1 41 . 5 1 1 A 34 34 HIS H H 4 8.420 8.702 -0.282 1 1 42 . 5 1 1 A 34 34 HIS HA H 4 4.820 5.465 -0.645 1 1 46 . 5 1 1 A 34 34 HIS C C 4 173.500 174.623 -1.123 1 1 47 . 5 1 1 A 34 34 HIS CA C 4 55.300 54.550 0.750 1 1 48 . 5 1 1 A 34 34 HIS CB C 4 32.300 33.380 -1.080 1 1 50 . 5 1 1 A 34 34 HIS N N 4 119.600 118.447 1.153 1 1 51 . 5 1 1 A 35 35 CYS H H 5 9.320 8.575 0.745 1 1 52 . 5 1 1 A 35 35 CYS HA H 5 4.310 4.604 -0.294 1 1 55 . 5 1 1 A 35 35 CYS CA C 5 57.300 58.159 -0.859 1 1 56 . 5 1 1 A 35 35 CYS CB C 5 31.900 27.545 4.355 1 1 57 . 5 1 1 A 35 35 CYS N N 5 125.600 122.216 3.384 1 1 58 . 5 1 1 A 36 36 PRO HA H 6 4.460 4.361 0.099 1 1 65 . 5 1 1 A 36 36 PRO C C 6 177.000 178.445 -1.445 1 1 66 . 5 1 1 A 36 36 PRO CA C 6 64.200 64.600 -0.400 1 1 67 . 5 1 1 A 36 36 PRO CB C 6 32.300 32.123 0.177 1 1 70 . 5 1 1 A 37 37 GLN H H 7 9.280 8.575 0.705 1 1 71 . 5 1 1 A 37 37 GLN HA H 7 4.510 4.216 0.294 1 1 78 . 5 1 1 A 37 37 GLN C C 7 177.600 176.320 1.280 1 1 79 . 5 1 1 A 37 37 GLN CA C 7 57.400 58.834 -1.434 1 1 80 . 5 1 1 A 37 37 GLN CB C 7 29.900 29.296 0.604 1 1 83 . 5 1 1 A 37 37 GLN N N 7 119.800 117.162 2.638 1 1 85 . 5 1 1 A 38 38 CYS H H 8 8.770 7.978 0.792 1 1 86 . 5 1 1 A 38 38 CYS HA H 8 5.040 4.568 0.472 1 1 89 . 5 1 1 A 38 38 CYS C C 8 176.400 174.888 1.512 1 1 90 . 5 1 1 A 38 38 CYS CA C 8 59.200 58.371 0.829 1 1 91 . 5 1 1 A 38 38 CYS CB C 8 32.800 26.991 5.809 1 1 92 . 5 1 1 A 38 38 CYS N N 8 119.800 115.574 4.226 1 1 93 . 5 1 1 A 39 39 GLN H H 9 8.210 7.865 0.345 1 1 94 . 5 1 1 A 39 39 GLN HA H 9 4.170 4.543 -0.373 1 1 101 . 5 1 1 A 39 39 GLN C C 9 174.700 175.797 -1.097 1 1 102 . 5 1 1 A 39 39 GLN CA C 9 59.100 56.504 2.596 1 1 103 . 5 1 1 A 39 39 GLN CB C 9 26.100 28.645 -2.545 1 1 106 . 5 1 1 A 39 39 GLN N N 9 116.200 123.945 -7.745 1 1 108 . 5 1 1 A 40 40 HIS H H 10 8.670 8.780 -0.110 1 1 109 . 5 1 1 A 40 40 HIS HA H 10 4.540 5.043 -0.503 1 1 113 . 5 1 1 A 40 40 HIS C C 10 175.200 173.216 1.984 1 1 114 . 5 1 1 A 40 40 HIS CA C 10 58.000 54.737 3.263 1 1 115 . 5 1 1 A 40 40 HIS CB C 10 31.200 34.580 -3.380 1 1 117 . 5 1 1 A 40 40 HIS N N 10 123.200 120.876 2.324 1 1 118 . 5 1 1 A 41 41 VAL H H 11 8.180 8.520 -0.340 1 1 119 . 5 1 1 A 41 41 VAL HA H 11 3.880 4.212 -0.332 1 1 127 . 5 1 1 A 41 41 VAL C C 11 176.300 174.526 1.774 1 1 128 . 5 1 1 A 41 41 VAL CA C 11 64.100 62.530 1.570 1 1 129 . 5 1 1 A 41 41 VAL CB C 11 32.100 32.693 -0.593 1 1 132 . 5 1 1 A 41 41 VAL N N 11 123.400 122.070 1.330 1 1 133 . 5 1 1 A 42 42 LEU H H 12 8.340 9.300 -0.960 1 1 134 . 5 1 1 A 42 42 LEU HA H 12 4.480 5.148 -0.668 1 1 144 . 5 1 1 A 42 42 LEU C C 12 176.700 174.600 2.100 1 1 145 . 5 1 1 A 42 42 LEU CA C 12 54.300 53.064 1.236 1 1 146 . 5 1 1 A 42 42 LEU CB C 12 43.800 43.346 0.454 1 1 150 . 5 1 1 A 42 42 LEU N N 12 126.600 130.180 -3.580 1 1 151 . 5 1 1 A 43 43 ASP H H 13 8.660 8.902 -0.242 1 1 152 . 5 1 1 A 43 43 ASP HA H 13 4.910 5.054 -0.144 1 1 155 . 5 1 1 A 43 43 ASP C C 13 175.700 174.705 0.995 1 1 156 . 5 1 1 A 43 43 ASP CA C 13 53.800 52.627 1.173 1 1 157 . 5 1 1 A 43 43 ASP CB C 13 42.400 42.452 -0.052 1 1 158 . 5 1 1 A 43 43 ASP N N 13 121.800 125.650 -3.850 1 1 159 . 5 1 1 A 44 44 GLN H H 14 8.740 8.683 0.057 1 1 160 . 5 1 1 A 44 44 GLN HA H 14 4.800 5.144 -0.344 1 1 167 . 5 1 1 A 44 44 GLN C C 14 175.000 174.835 0.165 1 1 168 . 5 1 1 A 44 44 GLN CA C 14 55.700 54.301 1.399 1 1 169 . 5 1 1 A 44 44 GLN CB C 14 30.600 30.149 0.451 1 1 172 . 5 1 1 A 44 44 GLN N N 14 122.600 124.158 -1.558 1 1 174 . 5 1 1 A 45 45 ASP H H 15 8.460 8.858 -0.398 1 1 175 . 5 1 1 A 45 45 ASP HA H 15 4.640 4.618 0.022 1 1 178 . 5 1 1 A 45 45 ASP CA C 15 54.000 56.077 -2.077 1 1 179 . 5 1 1 A 45 45 ASP CB C 15 42.800 40.876 1.924 1 1 180 . 5 1 1 A 45 45 ASP N N 15 122.800 121.789 1.011 1 1 181 . 5 1 1 A 46 46 ASN HA H 16 4.330 5.068 -0.738 1 1 186 . 5 1 1 A 46 46 ASN CA C 16 54.400 51.947 2.453 1 1 187 . 5 1 1 A 46 46 ASN CB C 16 38.500 39.681 -1.181 1 1 189 . 5 1 1 A 47 47 GLY H H 17 8.360 8.636 -0.276 1 1 190 . 5 1 1 A 47 47 GLY HA2 H 17 2.960 3.835 -0.875 1 1 191 . 5 1 1 A 47 47 GLY HA3 H 17 3.270 3.841 -0.571 1 1 192 . 5 1 1 A 47 47 GLY C C 17 173.500 174.044 -0.544 1 1 193 . 5 1 1 A 47 47 GLY CA C 17 45.500 45.456 0.044 1 1 194 . 5 1 1 A 47 47 GLY N N 17 106.800 112.908 -6.108 1 1 195 . 5 1 1 A 48 48 HIS H H 18 7.940 8.073 -0.133 1 1 196 . 5 1 1 A 48 48 HIS HA H 18 5.050 4.925 0.125 1 1 201 . 5 1 1 A 48 48 HIS C C 18 173.400 173.998 -0.598 1 1 202 . 5 1 1 A 48 48 HIS CA C 18 54.700 55.334 -0.634 1 1 203 . 5 1 1 A 48 48 HIS CB C 18 32.400 32.804 -0.404 1 1 205 . 5 1 1 A 48 48 HIS N N 18 119.100 119.136 -0.036 1 1 206 . 5 1 1 A 49 49 ALA H H 19 8.940 8.607 0.333 1 1 207 . 5 1 1 A 49 49 ALA HA H 19 5.180 4.918 0.262 1 1 211 . 5 1 1 A 49 49 ALA C C 19 175.300 175.627 -0.327 1 1 212 . 5 1 1 A 49 49 ALA CA C 19 50.600 50.552 0.048 1 1 213 . 5 1 1 A 49 49 ALA CB C 19 22.200 20.608 1.592 1 1 214 . 5 1 1 A 49 49 ALA N N 19 124.700 124.766 -0.066 1 1 215 . 5 1 1 A 50 50 ARG H H 20 8.540 8.771 -0.231 1 1 216 . 5 1 1 A 50 50 ARG HA H 20 5.180 4.963 0.217 1 1 223 . 5 1 1 A 50 50 ARG C C 20 174.400 175.512 -1.112 1 1 224 . 5 1 1 A 50 50 ARG CA C 20 54.200 54.732 -0.532 1 1 225 . 5 1 1 A 50 50 ARG CB C 20 34.200 32.379 1.821 1 1 228 . 5 1 1 A 50 50 ARG N N 20 120.000 124.600 -4.600 1 1 229 . 5 1 1 A 51 51 CYS H H 21 8.940 9.011 -0.071 1 1 230 . 5 1 1 A 51 51 CYS HA H 21 4.660 4.430 0.230 1 1 233 . 5 1 1 A 51 51 CYS C C 21 178.000 174.886 3.114 1 1 234 . 5 1 1 A 51 51 CYS CA C 21 59.100 58.119 0.981 1 1 235 . 5 1 1 A 51 51 CYS CB C 21 31.700 26.669 5.031 1 1 236 . 5 1 1 A 51 51 CYS N N 21 127.700 126.120 1.580 1 1 237 . 5 1 1 A 52 52 ARG H H 22 9.320 8.144 1.176 1 1 238 . 5 1 1 A 52 52 ARG HA H 22 4.130 3.943 0.187 1 1 245 . 5 1 1 A 52 52 ARG C C 22 176.400 177.851 -1.451 1 1 246 . 5 1 1 A 52 52 ARG CA C 22 57.900 59.454 -1.554 1 1 247 . 5 1 1 A 52 52 ARG CB C 22 30.300 30.020 0.280 1 1 250 . 5 1 1 A 52 52 ARG N N 22 130.200 128.271 1.929 1 1 251 . 5 1 1 A 53 53 SER H H 23 8.720 7.817 0.903 1 1 252 . 5 1 1 A 53 53 SER HA H 23 4.360 4.227 0.133 1 1 255 . 5 1 1 A 53 53 SER C C 23 176.000 176.009 -0.009 1 1 256 . 5 1 1 A 53 53 SER CA C 23 59.900 61.702 -1.802 1 1 257 . 5 1 1 A 53 53 SER CB C 23 62.900 63.454 -0.554 1 1 258 . 5 1 1 A 53 53 SER N N 23 116.800 116.339 0.461 1 1 259 . 5 1 1 A 54 54 CYS H H 24 9.290 7.831 1.459 1 1 260 . 5 1 1 A 54 54 CYS C C 24 177.200 175.062 2.138 1 1 261 . 5 1 1 A 54 54 CYS N N 24 121.000 117.447 3.553 1 1 262 . 5 1 1 A 55 55 GLY H H 25 7.630 8.275 -0.645 1 1 263 . 5 1 1 A 55 55 GLY HA2 H 25 3.810 3.889 -0.079 1 1 264 . 5 1 1 A 55 55 GLY HA3 H 25 4.220 3.894 0.326 1 1 265 . 5 1 1 A 55 55 GLY CA C 25 46.000 45.112 0.888 1 1 266 . 5 1 1 A 55 55 GLY N N 25 111.500 108.792 2.708 1 1 267 . 5 1 1 A 56 56 GLU HA H 26 4.290 4.692 -0.402 1 1 272 . 5 1 1 A 56 56 GLU C C 26 175.000 175.223 -0.223 1 1 273 . 5 1 1 A 56 56 GLU CA C 26 57.500 55.781 1.719 1 1 274 . 5 1 1 A 56 56 GLU CB C 26 30.300 31.445 -1.145 1 1 275 . 5 1 1 A 57 57 PHE H H 27 8.610 8.672 -0.062 1 1 276 . 5 1 1 A 57 57 PHE HA H 27 5.210 5.637 -0.427 1 1 284 . 5 1 1 A 57 57 PHE C C 27 175.000 173.990 1.010 1 1 285 . 5 1 1 A 57 57 PHE CA C 27 57.100 55.356 1.744 1 1 286 . 5 1 1 A 57 57 PHE CB C 27 40.800 42.105 -1.305 1 1 292 . 5 1 1 A 57 57 PHE N N 27 124.500 117.343 7.157 1 1 293 . 5 1 1 A 58 58 ILE H H 28 8.730 9.435 -0.705 1 1 294 . 5 1 1 A 58 58 ILE HA H 28 4.300 4.728 -0.428 1 1 304 . 5 1 1 A 58 58 ILE C C 28 174.600 174.653 -0.053 1 1 305 . 5 1 1 A 58 58 ILE CA C 28 59.700 59.910 -0.210 1 1 306 . 5 1 1 A 58 58 ILE CB C 28 41.700 40.204 1.496 1 1 310 . 5 1 1 A 58 58 ILE N N 28 126.100 124.847 1.253 1 1 311 . 5 1 1 A 59 59 GLU H H 29 8.640 8.823 -0.183 1 1 312 . 5 1 1 A 59 59 GLU HA H 29 4.290 5.086 -0.796 1 1 317 . 5 1 1 A 59 59 GLU C C 29 175.600 175.915 -0.315 1 1 318 . 5 1 1 A 59 59 GLU CA C 29 56.400 55.907 0.493 1 1 319 . 5 1 1 A 59 59 GLU CB C 29 30.300 31.047 -0.747 1 1 321 . 5 1 1 A 59 59 GLU N N 29 127.100 127.693 -0.593 1 1 322 . 5 1 1 A 60 60 MET H H 30 8.410 8.972 -0.562 1 1 323 . 5 1 1 A 60 60 MET HA H 30 4.860 5.302 -0.442 1 1 331 . 5 1 1 A 60 60 MET C C 30 175.200 175.462 -0.262 1 1 332 . 5 1 1 A 60 60 MET CA C 30 55.300 54.144 1.156 1 1 333 . 5 1 1 A 60 60 MET CB C 30 35.300 35.061 0.239 1 1 336 . 5 1 1 A 60 60 MET N N 30 123.800 124.863 -1.063 1 1 337 . 5 1 1 A 61 61 LYS H H 31 9.180 9.115 0.065 1 1 338 . 5 1 1 A 61 61 LYS HA H 31 4.650 4.970 -0.320 1 1 347 . 5 1 1 A 61 61 LYS C C 31 174.300 174.968 -0.668 1 1 348 . 5 1 1 A 61 61 LYS CA C 31 55.200 54.800 0.400 1 1 349 . 5 1 1 A 61 61 LYS CB C 31 34.400 35.654 -1.254 1 1 353 . 5 1 1 A 61 61 LYS N N 31 122.600 123.425 -0.825 1 1 354 . 5 1 1 A 62 62 ALA H H 32 8.350 8.855 -0.505 1 1 355 . 5 1 1 A 62 62 ALA HA H 32 4.210 4.331 -0.121 1 1 359 . 5 1 1 A 62 62 ALA C C 32 176.000 176.793 -0.793 1 1 360 . 5 1 1 A 62 62 ALA CA C 32 50.900 51.549 -0.649 1 1 361 . 5 1 1 A 62 62 ALA CB C 32 21.100 18.966 2.134 1 1 362 . 5 1 1 A 62 62 ALA N N 32 127.200 130.099 -2.899 1 1 363 . 5 1 1 A 63 63 LEU H H 33 9.180 8.240 0.940 1 1 364 . 5 1 1 A 63 63 LEU HA H 33 4.610 4.958 -0.348 1 1 374 . 5 1 1 A 63 63 LEU C C 33 175.000 175.824 -0.824 1 1 375 . 5 1 1 A 63 63 LEU CA C 33 52.800 53.316 -0.516 1 1 376 . 5 1 1 A 63 63 LEU CB C 33 44.200 44.849 -0.649 1 1 380 . 5 1 1 A 63 63 LEU N N 33 125.100 123.438 1.662 1 1 381 . 5 1 1 A 64 64 CYS H H 34 8.050 8.263 -0.213 1 1 382 . 5 1 1 A 64 64 CYS HA H 34 4.370 4.540 -0.170 1 1 385 . 5 1 1 A 64 64 CYS CA C 34 56.500 57.315 -0.815 1 1 386 . 5 1 1 A 64 64 CYS CB C 34 31.500 28.257 3.243 1 1 387 . 5 1 1 A 64 64 CYS N N 34 123.400 121.943 1.457 1 1 388 . 5 1 1 A 65 65 PRO HA H 35 4.240 4.368 -0.128 1 1 395 . 5 1 1 A 65 65 PRO C C 35 175.500 177.273 -1.773 1 1 396 . 5 1 1 A 65 65 PRO CA C 35 63.800 64.859 -1.059 1 1 397 . 5 1 1 A 65 65 PRO CB C 35 32.000 31.980 0.020 1 1 400 . 5 1 1 A 66 66 ASP H H 36 8.790 8.237 0.553 1 1 401 . 5 1 1 A 66 66 ASP HA H 36 4.520 4.513 0.007 1 1 404 . 5 1 1 A 66 66 ASP C C 36 176.600 176.725 -0.125 1 1 405 . 5 1 1 A 66 66 ASP CA C 36 56.300 54.844 1.456 1 1 406 . 5 1 1 A 66 66 ASP CB C 36 40.800 40.352 0.448 1 1 407 . 5 1 1 A 66 66 ASP N N 36 121.700 114.198 7.502 1 1 408 . 5 1 1 A 67 67 CYS H H 37 7.750 7.820 -0.070 1 1 409 . 5 1 1 A 67 67 CYS HA H 37 4.900 4.500 0.400 1 1 412 . 5 1 1 A 67 67 CYS C C 37 175.800 175.210 0.590 1 1 413 . 5 1 1 A 67 67 CYS CA C 37 58.200 58.148 0.052 1 1 414 . 5 1 1 A 67 67 CYS CB C 37 32.800 29.678 3.122 1 1 415 . 5 1 1 A 67 67 CYS N N 37 116.000 117.598 -1.598 1 1 416 . 5 1 1 A 68 68 HIS H H 38 7.930 8.246 -0.316 1 1 417 . 5 1 1 A 68 68 HIS HA H 38 4.490 4.536 -0.046 1 1 421 . 5 1 1 A 68 68 HIS C C 38 172.900 174.106 -1.206 1 1 422 . 5 1 1 A 68 68 HIS CA C 38 57.600 56.889 0.711 1 1 423 . 5 1 1 A 68 68 HIS CB C 38 26.600 27.517 -0.917 1 1 425 . 5 1 1 A 68 68 HIS N N 38 118.100 119.502 -1.402 1 1 426 . 5 1 1 A 69 69 GLN H H 39 7.650 7.990 -0.340 1 1 427 . 5 1 1 A 69 69 GLN HA H 39 4.830 4.582 0.248 1 1 434 . 5 1 1 A 69 69 GLN CA C 39 53.600 53.140 0.460 1 1 435 . 5 1 1 A 69 69 GLN CB C 39 28.500 28.738 -0.238 1 1 438 . 5 1 1 A 69 69 GLN N N 39 116.700 118.986 -2.286 1 1 440 . 5 1 1 A 70 70 PRO HA H 40 4.680 4.504 0.176 1 1 447 . 5 1 1 A 70 70 PRO C C 40 176.700 177.047 -0.347 1 1 448 . 5 1 1 A 70 70 PRO CA C 40 63.900 63.217 0.683 1 1 449 . 5 1 1 A 70 70 PRO CB C 40 32.200 32.003 0.197 1 1 452 . 5 1 1 A 71 71 LEU H H 41 8.240 8.437 -0.197 1 1 453 . 5 1 1 A 71 71 LEU HA H 41 4.550 4.609 -0.059 1 1 463 . 5 1 1 A 71 71 LEU C C 41 177.700 176.823 0.877 1 1 464 . 5 1 1 A 71 71 LEU CA C 41 54.600 54.775 -0.175 1 1 465 . 5 1 1 A 71 71 LEU CB C 41 43.500 42.681 0.819 1 1 469 . 5 1 1 A 71 71 LEU N N 41 124.600 123.925 0.675 1 1 470 . 5 1 1 A 72 72 GLN H H 42 9.240 9.196 0.044 1 1 471 . 5 1 1 A 72 72 GLN HA H 42 4.540 4.654 -0.114 1 1 478 . 5 1 1 A 72 72 GLN C C 42 175.000 175.309 -0.309 1 1 479 . 5 1 1 A 72 72 GLN CA C 42 55.600 55.818 -0.218 1 1 480 . 5 1 1 A 72 72 GLN CB C 42 29.700 29.363 0.337 1 1 483 . 5 1 1 A 72 72 GLN N N 42 122.000 123.925 -1.925 1 1 485 . 5 1 1 A 73 73 VAL H H 43 8.570 8.652 -0.082 1 1 486 . 5 1 1 A 73 73 VAL HA H 43 4.310 4.006 0.304 1 1 494 . 5 1 1 A 73 73 VAL C C 43 175.700 175.514 0.186 1 1 495 . 5 1 1 A 73 73 VAL CA C 43 62.300 62.952 -0.652 1 1 496 . 5 1 1 A 73 73 VAL CB C 43 32.100 31.145 0.955 1 1 499 . 5 1 1 A 73 73 VAL N N 43 126.600 127.605 -1.005 1 1 500 . 5 1 1 A 74 74 LEU H H 44 9.010 9.041 -0.031 1 1 501 . 5 1 1 A 74 74 LEU HA H 44 4.540 4.690 -0.150 1 1 511 . 5 1 1 A 74 74 LEU C C 44 175.700 175.841 -0.141 1 1 512 . 5 1 1 A 74 74 LEU CA C 44 53.600 54.138 -0.538 1 1 513 . 5 1 1 A 74 74 LEU CB C 44 42.600 41.266 1.334 1 1 517 . 5 1 1 A 74 74 LEU N N 44 130.500 129.509 0.991 1 1 518 . 5 1 1 A 75 75 LYS H H 45 8.480 9.011 -0.531 1 1 519 . 5 1 1 A 75 75 LYS HA H 45 4.880 4.767 0.113 1 1 528 . 5 1 1 A 75 75 LYS C C 45 175.700 174.968 0.732 1 1 529 . 5 1 1 A 75 75 LYS CA C 45 55.800 55.188 0.612 1 1 530 . 5 1 1 A 75 75 LYS CB C 45 33.800 31.930 1.870 1 1 534 . 5 1 1 A 75 75 LYS N N 45 124.100 125.004 -0.904 1 1 535 . 5 1 1 A 76 76 ALA H H 46 8.250 9.002 -0.752 1 1 536 . 5 1 1 A 76 76 ALA HA H 46 4.560 4.563 -0.003 1 1 540 . 5 1 1 A 76 76 ALA CA C 46 52.100 50.626 1.474 1 1 541 . 5 1 1 A 76 76 ALA CB C 46 20.900 19.366 1.534 1 1 542 . 5 1 1 A 76 76 ALA N N 46 126.600 128.552 -1.952 1 1 543 . 5 1 1 A 77 77 CYS HA H 47 4.140 4.119 0.021 1 1 546 . 5 1 1 A 77 77 CYS CA C 47 59.900 59.920 -0.020 1 1 547 . 5 1 1 A 77 77 CYS CB C 47 25.900 25.499 0.401 1 1 548 . 5 1 1 A 78 78 GLY HA2 H 48 3.720 4.050 -0.330 1 1 549 . 5 1 1 A 78 78 GLY HA3 H 48 4.110 4.053 0.057 1 1 550 . 5 1 1 A 78 78 GLY C C 48 173.300 174.426 -1.126 1 1 551 . 5 1 1 A 78 78 GLY CA C 48 45.600 45.005 0.595 1 1 552 . 5 1 1 A 79 79 ALA H H 49 7.830 8.115 -0.285 1 1 553 . 5 1 1 A 79 79 ALA HA H 49 4.660 4.313 0.347 1 1 557 . 5 1 1 A 79 79 ALA C C 49 176.200 176.306 -0.106 1 1 558 . 5 1 1 A 79 79 ALA CA C 49 51.300 51.594 -0.294 1 1 559 . 5 1 1 A 79 79 ALA CB C 49 21.400 19.667 1.733 1 1 560 . 5 1 1 A 79 79 ALA N N 49 124.100 124.236 -0.136 1 1 561 . 5 1 1 A 80 80 VAL H H 50 8.090 8.796 -0.706 1 1 562 . 5 1 1 A 80 80 VAL HA H 50 4.630 5.589 -0.959 1 1 570 . 5 1 1 A 80 80 VAL C C 50 174.300 173.974 0.326 1 1 571 . 5 1 1 A 80 80 VAL CA C 50 61.500 60.014 1.486 1 1 572 . 5 1 1 A 80 80 VAL CB C 50 34.200 33.799 0.401 1 1 575 . 5 1 1 A 80 80 VAL N N 50 119.800 124.256 -4.456 1 1 576 . 5 1 1 A 81 81 ASP H H 51 8.550 8.585 -0.035 1 1 577 . 5 1 1 A 81 81 ASP HA H 51 5.080 5.294 -0.214 1 1 580 . 5 1 1 A 81 81 ASP C C 51 173.600 174.061 -0.461 1 1 581 . 5 1 1 A 81 81 ASP CA C 51 52.900 52.609 0.291 1 1 582 . 5 1 1 A 81 81 ASP CB C 51 45.500 45.392 0.108 1 1 583 . 5 1 1 A 81 81 ASP N N 51 125.500 126.523 -1.023 1 1 584 . 5 1 1 A 82 82 TYR H H 52 8.970 8.698 0.272 1 1 585 . 5 1 1 A 82 82 TYR HA H 52 5.140 5.605 -0.465 1 1 592 . 5 1 1 A 82 82 TYR C C 52 174.600 174.671 -0.071 1 1 593 . 5 1 1 A 82 82 TYR CA C 52 57.400 56.002 1.398 1 1 594 . 5 1 1 A 82 82 TYR CB C 52 41.200 40.847 0.353 1 1 599 . 5 1 1 A 82 82 TYR N N 52 118.700 120.327 -1.627 1 1 600 . 5 1 1 A 83 83 PHE H H 53 9.210 9.152 0.058 1 1 601 . 5 1 1 A 83 83 PHE HA H 53 5.080 5.194 -0.114 1 1 609 . 5 1 1 A 83 83 PHE C C 53 173.200 173.896 -0.696 1 1 610 . 5 1 1 A 83 83 PHE CA C 53 56.600 57.084 -0.484 1 1 611 . 5 1 1 A 83 83 PHE CB C 53 44.400 41.433 2.967 1 1 617 . 5 1 1 A 83 83 PHE N N 53 123.300 124.449 -1.149 1 1 618 . 5 1 1 A 84 84 CYS H H 54 9.130 8.778 0.352 1 1 619 . 5 1 1 A 84 84 CYS HA H 54 4.820 4.682 0.138 1 1 622 . 5 1 1 A 84 84 CYS C C 54 175.900 173.103 2.797 1 1 623 . 5 1 1 A 84 84 CYS CA C 54 58.300 57.757 0.543 1 1 624 . 5 1 1 A 84 84 CYS CB C 54 29.700 27.695 2.005 1 1 625 . 5 1 1 A 84 84 CYS N N 54 131.000 127.116 3.884 1 1 626 . 5 1 1 A 85 85 GLN H H 55 9.500 8.765 0.735 1 1 627 . 5 1 1 A 85 85 GLN HA H 55 4.200 4.552 -0.352 1 1 634 . 5 1 1 A 85 85 GLN C C 55 174.700 176.091 -1.391 1 1 635 . 5 1 1 A 85 85 GLN CA C 55 56.700 55.972 0.728 1 1 636 . 5 1 1 A 85 85 GLN CB C 55 29.000 28.150 0.850 1 1 639 . 5 1 1 A 85 85 GLN N N 55 129.000 127.341 1.659 1 1 641 . 5 1 1 A 86 86 HIS H H 56 8.880 8.298 0.582 1 1 642 . 5 1 1 A 86 86 HIS HA H 56 4.600 4.546 0.054 1 1 646 . 5 1 1 A 86 86 HIS C C 56 175.000 175.619 -0.619 1 1 647 . 5 1 1 A 86 86 HIS CA C 56 55.300 55.349 -0.049 1 1 648 . 5 1 1 A 86 86 HIS CB C 56 30.300 31.837 -1.537 1 1 650 . 5 1 1 A 86 86 HIS N N 56 122.500 124.163 -1.663 1 1 651 . 5 1 1 A 87 87 GLY H H 57 7.290 7.582 -0.292 1 1 652 . 5 1 1 A 87 87 GLY HA2 H 57 3.480 3.831 -0.351 1 1 653 . 5 1 1 A 87 87 GLY HA3 H 57 4.170 3.856 0.314 1 1 654 . 5 1 1 A 87 87 GLY C C 57 175.800 174.857 0.943 1 1 655 . 5 1 1 A 87 87 GLY CA C 57 45.100 45.950 -0.850 1 1 656 . 5 1 1 A 87 87 GLY N N 57 105.800 107.797 -1.997 1 1 657 . 5 1 1 A 88 88 HIS H H 58 7.490 7.541 -0.051 1 1 658 . 5 1 1 A 88 88 HIS HA H 58 4.680 4.530 0.150 1 1 663 . 5 1 1 A 88 88 HIS C C 58 174.200 175.398 -1.198 1 1 664 . 5 1 1 A 88 88 HIS CA C 58 59.900 55.913 3.987 1 1 665 . 5 1 1 A 88 88 HIS CB C 58 30.100 30.680 -0.580 1 1 668 . 5 1 1 A 88 88 HIS N N 58 116.400 116.459 -0.059 1 1 669 . 5 1 1 A 89 89 GLY H H 59 7.610 7.672 -0.062 1 1 670 . 5 1 1 A 89 89 GLY HA2 H 59 3.000 3.800 -0.800 1 1 671 . 5 1 1 A 89 89 GLY HA3 H 59 3.770 3.961 -0.191 1 1 672 . 5 1 1 A 89 89 GLY C C 59 173.100 173.170 -0.070 1 1 673 . 5 1 1 A 89 89 GLY CA C 59 45.700 45.065 0.635 1 1 674 . 5 1 1 A 89 89 GLY N N 59 108.000 107.012 0.988 1 1 675 . 5 1 1 A 90 90 LEU H H 60 8.430 8.436 -0.006 1 1 676 . 5 1 1 A 90 90 LEU HA H 60 4.720 4.526 0.194 1 1 686 . 5 1 1 A 90 90 LEU C C 60 176.900 176.082 0.818 1 1 687 . 5 1 1 A 90 90 LEU CA C 60 55.900 54.513 1.387 1 1 688 . 5 1 1 A 90 90 LEU CB C 60 42.400 42.127 0.273 1 1 692 . 5 1 1 A 90 90 LEU N N 60 124.400 122.792 1.608 1 1 693 . 5 1 1 A 91 91 ILE H H 61 8.750 8.991 -0.241 1 1 694 . 5 1 1 A 91 91 ILE HA H 61 4.300 4.687 -0.387 1 1 704 . 5 1 1 A 91 91 ILE C C 61 175.700 175.431 0.269 1 1 705 . 5 1 1 A 91 91 ILE CA C 61 57.300 59.935 -2.635 1 1 706 . 5 1 1 A 91 91 ILE CB C 61 37.900 40.536 -2.636 1 1 710 . 5 1 1 A 91 91 ILE N N 61 128.400 123.284 5.116 1 1 711 . 5 1 1 A 92 92 SER H H 62 8.460 8.596 -0.136 1 1 712 . 5 1 1 A 92 92 SER HA H 62 4.450 4.485 -0.035 1 1 715 . 5 1 1 A 92 92 SER C C 62 176.500 175.260 1.240 1 1 716 . 5 1 1 A 92 92 SER CA C 62 58.600 59.756 -1.156 1 1 717 . 5 1 1 A 92 92 SER CB C 62 63.700 63.637 0.063 1 1 718 . 5 1 1 A 92 92 SER N N 62 121.700 122.649 -0.949 1 1 719 . 5 1 1 A 93 93 LYS H H 63 9.040 8.999 0.041 1 1 720 . 5 1 1 A 93 93 LYS HA H 63 3.880 4.123 -0.243 1 1 729 . 5 1 1 A 93 93 LYS C C 63 178.100 178.099 0.001 1 1 730 . 5 1 1 A 93 93 LYS CA C 63 60.400 59.787 0.613 1 1 731 . 5 1 1 A 93 93 LYS CB C 63 32.300 32.183 0.117 1 1 735 . 5 1 1 A 93 93 LYS N N 63 126.700 125.165 1.535 1 1 736 . 5 1 1 A 94 94 LYS H H 64 8.040 8.260 -0.220 1 1 737 . 5 1 1 A 94 94 LYS HA H 64 4.220 4.287 -0.067 1 1 746 . 5 1 1 A 94 94 LYS C C 64 176.900 177.232 -0.332 1 1 747 . 5 1 1 A 94 94 LYS CA C 64 57.900 57.383 0.517 1 1 748 . 5 1 1 A 94 94 LYS CB C 64 32.400 32.084 0.316 1 1 752 . 5 1 1 A 94 94 LYS N N 64 114.800 117.470 -2.670 1 1 753 . 5 1 1 A 95 95 ARG H H 65 7.990 8.335 -0.345 1 1 754 . 5 1 1 A 95 95 ARG HA H 65 4.350 4.297 0.053 1 1 761 . 5 1 1 A 95 95 ARG C C 65 176.100 176.748 -0.648 1 1 762 . 5 1 1 A 95 95 ARG CA C 65 56.000 57.529 -1.529 1 1 763 . 5 1 1 A 95 95 ARG CB C 65 32.400 30.335 2.065 1 1 766 . 5 1 1 A 95 95 ARG N N 65 116.500 118.739 -2.239 1 1 767 . 5 1 1 A 96 96 VAL H H 66 6.820 6.815 0.005 1 1 768 . 5 1 1 A 96 96 VAL HA H 66 2.850 3.689 -0.839 1 1 776 . 5 1 1 A 96 96 VAL C C 66 174.400 174.771 -0.371 1 1 777 . 5 1 1 A 96 96 VAL CA C 66 65.200 62.359 2.841 1 1 778 . 5 1 1 A 96 96 VAL CB C 66 32.300 31.751 0.549 1 1 781 . 5 1 1 A 96 96 VAL N N 66 120.000 120.623 -0.623 1 1 782 . 5 1 1 A 97 97 GLU H H 67 7.290 8.345 -1.055 1 1 783 . 5 1 1 A 97 97 GLU HA H 67 4.380 4.459 -0.079 1 1 788 . 5 1 1 A 97 97 GLU C C 67 173.800 174.899 -1.099 1 1 789 . 5 1 1 A 97 97 GLU CA C 67 54.500 55.015 -0.515 1 1 790 . 5 1 1 A 97 97 GLU CB C 67 30.700 30.147 0.553 1 1 792 . 5 1 1 A 97 97 GLU N N 67 126.200 127.835 -1.635 1 1 793 . 5 1 1 A 98 98 PHE H H 68 8.350 8.948 -0.598 1 1 794 . 5 1 1 A 98 98 PHE HA H 68 5.400 4.827 0.573 1 1 802 . 5 1 1 A 98 98 PHE C C 68 176.200 175.396 0.804 1 1 803 . 5 1 1 A 98 98 PHE CA C 68 57.800 57.403 0.397 1 1 804 . 5 1 1 A 98 98 PHE CB C 68 41.100 38.374 2.726 1 1 810 . 5 1 1 A 98 98 PHE N N 68 124.500 127.057 -2.557 1 1 811 . 5 1 1 A 99 99 VAL H H 69 8.800 8.603 0.197 1 1 812 . 5 1 1 A 99 99 VAL HA H 69 4.720 4.945 -0.225 1 1 820 . 5 1 1 A 99 99 VAL C C 69 175.100 175.658 -0.558 1 1 821 . 5 1 1 A 99 99 VAL CA C 69 58.900 59.981 -1.081 1 1 822 . 5 1 1 A 99 99 VAL CB C 69 35.700 34.158 1.542 1 1 825 . 5 1 1 A 99 99 VAL N N 69 115.600 119.336 -3.736 1 1 826 . 5 1 1 A 100 100 LEU H H 70 8.510 8.723 -0.213 1 1 827 . 5 1 1 A 100 100 LEU HA H 70 4.460 4.711 -0.251 1 1 837 . 5 1 1 A 100 100 LEU C C 70 176.500 176.776 -0.276 1 1 838 . 5 1 1 A 100 100 LEU CA C 70 55.800 54.219 1.581 1 1 839 . 5 1 1 A 100 100 LEU CB C 70 41.800 42.457 -0.657 1 1 843 . 5 1 1 A 100 100 LEU N N 70 122.100 122.499 -0.399 1 1 12 . 6 1 1 A 32 32 GLU H H 2 8.370 8.676 -0.306 1 1 13 . 6 1 1 A 32 32 GLU HA H 2 4.280 4.510 -0.230 1 1 18 . 6 1 1 A 32 32 GLU C C 2 175.100 175.792 -0.692 1 1 19 . 6 1 1 A 32 32 GLU CA C 2 56.100 55.588 0.512 1 1 20 . 6 1 1 A 32 32 GLU CB C 2 30.700 29.819 0.881 1 1 22 . 6 1 1 A 32 32 GLU N N 2 122.200 122.630 -0.430 1 1 23 . 6 1 1 A 33 33 LEU H H 3 8.530 7.296 1.234 1 1 24 . 6 1 1 A 33 33 LEU HA H 3 4.600 4.002 0.598 1 1 34 . 6 1 1 A 33 33 LEU C C 3 175.700 175.764 -0.064 1 1 35 . 6 1 1 A 33 33 LEU CA C 3 53.700 55.063 -1.363 1 1 36 . 6 1 1 A 33 33 LEU CB C 3 44.800 42.515 2.285 1 1 40 . 6 1 1 A 33 33 LEU N N 3 123.500 122.026 1.474 1 1 41 . 6 1 1 A 34 34 HIS H H 4 8.420 8.624 -0.204 1 1 42 . 6 1 1 A 34 34 HIS HA H 4 4.820 4.983 -0.163 1 1 46 . 6 1 1 A 34 34 HIS C C 4 173.500 174.993 -1.493 1 1 47 . 6 1 1 A 34 34 HIS CA C 4 55.300 54.281 1.019 1 1 48 . 6 1 1 A 34 34 HIS CB C 4 32.300 33.439 -1.139 1 1 50 . 6 1 1 A 34 34 HIS N N 4 119.600 119.346 0.254 1 1 51 . 6 1 1 A 35 35 CYS H H 5 9.320 8.782 0.538 1 1 52 . 6 1 1 A 35 35 CYS HA H 5 4.310 4.493 -0.183 1 1 55 . 6 1 1 A 35 35 CYS CA C 5 57.300 58.111 -0.811 1 1 56 . 6 1 1 A 35 35 CYS CB C 5 31.900 27.202 4.698 1 1 57 . 6 1 1 A 35 35 CYS N N 5 125.600 121.799 3.801 1 1 58 . 6 1 1 A 36 36 PRO HA H 6 4.460 4.415 0.045 1 1 65 . 6 1 1 A 36 36 PRO C C 6 177.000 178.183 -1.183 1 1 66 . 6 1 1 A 36 36 PRO CA C 6 64.200 64.499 -0.299 1 1 67 . 6 1 1 A 36 36 PRO CB C 6 32.300 32.107 0.193 1 1 70 . 6 1 1 A 37 37 GLN H H 7 9.280 8.244 1.036 1 1 71 . 6 1 1 A 37 37 GLN HA H 7 4.510 4.365 0.145 1 1 78 . 6 1 1 A 37 37 GLN C C 7 177.600 177.908 -0.308 1 1 79 . 6 1 1 A 37 37 GLN CA C 7 57.400 57.701 -0.301 1 1 80 . 6 1 1 A 37 37 GLN CB C 7 29.900 29.935 -0.035 1 1 83 . 6 1 1 A 37 37 GLN N N 7 119.800 116.999 2.801 1 1 85 . 6 1 1 A 38 38 CYS H H 8 8.770 7.989 0.781 1 1 86 . 6 1 1 A 38 38 CYS HA H 8 5.040 4.372 0.668 1 1 89 . 6 1 1 A 38 38 CYS C C 8 176.400 174.783 1.617 1 1 90 . 6 1 1 A 38 38 CYS CA C 8 59.200 58.466 0.734 1 1 91 . 6 1 1 A 38 38 CYS CB C 8 32.800 26.651 6.149 1 1 92 . 6 1 1 A 38 38 CYS N N 8 119.800 117.561 2.239 1 1 93 . 6 1 1 A 39 39 GLN H H 9 8.210 7.791 0.419 1 1 94 . 6 1 1 A 39 39 GLN HA H 9 4.170 4.261 -0.091 1 1 101 . 6 1 1 A 39 39 GLN C C 9 174.700 175.414 -0.714 1 1 102 . 6 1 1 A 39 39 GLN CA C 9 59.100 57.899 1.201 1 1 103 . 6 1 1 A 39 39 GLN CB C 9 26.100 27.334 -1.234 1 1 106 . 6 1 1 A 39 39 GLN N N 9 116.200 116.533 -0.333 1 1 108 . 6 1 1 A 40 40 HIS H H 10 8.670 8.803 -0.133 1 1 109 . 6 1 1 A 40 40 HIS HA H 10 4.540 4.153 0.387 1 1 113 . 6 1 1 A 40 40 HIS C C 10 175.200 173.704 1.496 1 1 114 . 6 1 1 A 40 40 HIS CA C 10 58.000 58.699 -0.699 1 1 115 . 6 1 1 A 40 40 HIS CB C 10 31.200 28.251 2.949 1 1 117 . 6 1 1 A 40 40 HIS N N 10 123.200 117.179 6.021 1 1 118 . 6 1 1 A 41 41 VAL H H 11 8.180 8.263 -0.083 1 1 119 . 6 1 1 A 41 41 VAL HA H 11 3.880 4.514 -0.634 1 1 127 . 6 1 1 A 41 41 VAL C C 11 176.300 173.515 2.785 1 1 128 . 6 1 1 A 41 41 VAL CA C 11 64.100 60.632 3.468 1 1 129 . 6 1 1 A 41 41 VAL CB C 11 32.100 34.433 -2.333 1 1 132 . 6 1 1 A 41 41 VAL N N 11 123.400 118.434 4.966 1 1 133 . 6 1 1 A 42 42 LEU H H 12 8.340 9.479 -1.139 1 1 134 . 6 1 1 A 42 42 LEU HA H 12 4.480 4.773 -0.293 1 1 144 . 6 1 1 A 42 42 LEU C C 12 176.700 174.424 2.276 1 1 145 . 6 1 1 A 42 42 LEU CA C 12 54.300 54.070 0.230 1 1 146 . 6 1 1 A 42 42 LEU CB C 12 43.800 41.821 1.979 1 1 150 . 6 1 1 A 42 42 LEU N N 12 126.600 127.560 -0.960 1 1 151 . 6 1 1 A 43 43 ASP H H 13 8.660 9.075 -0.415 1 1 152 . 6 1 1 A 43 43 ASP HA H 13 4.910 4.934 -0.024 1 1 155 . 6 1 1 A 43 43 ASP C C 13 175.700 174.887 0.813 1 1 156 . 6 1 1 A 43 43 ASP CA C 13 53.800 52.914 0.886 1 1 157 . 6 1 1 A 43 43 ASP CB C 13 42.400 41.451 0.949 1 1 158 . 6 1 1 A 43 43 ASP N N 13 121.800 125.970 -4.170 1 1 159 . 6 1 1 A 44 44 GLN H H 14 8.740 8.203 0.537 1 1 160 . 6 1 1 A 44 44 GLN HA H 14 4.800 4.449 0.351 1 1 167 . 6 1 1 A 44 44 GLN C C 14 175.000 176.983 -1.983 1 1 168 . 6 1 1 A 44 44 GLN CA C 14 55.700 55.118 0.582 1 1 169 . 6 1 1 A 44 44 GLN CB C 14 30.600 30.008 0.592 1 1 172 . 6 1 1 A 44 44 GLN N N 14 122.600 126.395 -3.795 1 1 174 . 6 1 1 A 45 45 ASP H H 15 8.460 8.054 0.406 1 1 175 . 6 1 1 A 45 45 ASP HA H 15 4.640 4.482 0.158 1 1 178 . 6 1 1 A 45 45 ASP CA C 15 54.000 57.034 -3.034 1 1 179 . 6 1 1 A 45 45 ASP CB C 15 42.800 41.645 1.155 1 1 180 . 6 1 1 A 45 45 ASP N N 15 122.800 121.875 0.925 1 1 181 . 6 1 1 A 46 46 ASN HA H 16 4.330 4.847 -0.517 1 1 186 . 6 1 1 A 46 46 ASN CA C 16 54.400 52.463 1.937 1 1 187 . 6 1 1 A 46 46 ASN CB C 16 38.500 40.206 -1.706 1 1 189 . 6 1 1 A 47 47 GLY H H 17 8.360 8.943 -0.583 1 1 190 . 6 1 1 A 47 47 GLY HA2 H 17 2.960 3.752 -0.792 1 1 191 . 6 1 1 A 47 47 GLY HA3 H 17 3.270 3.979 -0.709 1 1 192 . 6 1 1 A 47 47 GLY C C 17 173.500 174.032 -0.532 1 1 193 . 6 1 1 A 47 47 GLY CA C 17 45.500 45.807 -0.307 1 1 194 . 6 1 1 A 47 47 GLY N N 17 106.800 115.725 -8.925 1 1 195 . 6 1 1 A 48 48 HIS H H 18 7.940 8.006 -0.066 1 1 196 . 6 1 1 A 48 48 HIS HA H 18 5.050 4.689 0.361 1 1 201 . 6 1 1 A 48 48 HIS C C 18 173.400 174.095 -0.695 1 1 202 . 6 1 1 A 48 48 HIS CA C 18 54.700 55.789 -1.089 1 1 203 . 6 1 1 A 48 48 HIS CB C 18 32.400 30.325 2.075 1 1 205 . 6 1 1 A 48 48 HIS N N 18 119.100 121.205 -2.105 1 1 206 . 6 1 1 A 49 49 ALA H H 19 8.940 8.510 0.430 1 1 207 . 6 1 1 A 49 49 ALA HA H 19 5.180 4.537 0.643 1 1 211 . 6 1 1 A 49 49 ALA C C 19 175.300 175.998 -0.698 1 1 212 . 6 1 1 A 49 49 ALA CA C 19 50.600 50.889 -0.289 1 1 213 . 6 1 1 A 49 49 ALA CB C 19 22.200 19.915 2.285 1 1 214 . 6 1 1 A 49 49 ALA N N 19 124.700 129.729 -5.029 1 1 215 . 6 1 1 A 50 50 ARG H H 20 8.540 8.732 -0.192 1 1 216 . 6 1 1 A 50 50 ARG HA H 20 5.180 4.630 0.550 1 1 223 . 6 1 1 A 50 50 ARG C C 20 174.400 175.355 -0.955 1 1 224 . 6 1 1 A 50 50 ARG CA C 20 54.200 54.792 -0.592 1 1 225 . 6 1 1 A 50 50 ARG CB C 20 34.200 31.600 2.600 1 1 228 . 6 1 1 A 50 50 ARG N N 20 120.000 124.822 -4.822 1 1 229 . 6 1 1 A 51 51 CYS H H 21 8.940 8.612 0.328 1 1 230 . 6 1 1 A 51 51 CYS HA H 21 4.660 4.371 0.289 1 1 233 . 6 1 1 A 51 51 CYS C C 21 178.000 174.403 3.597 1 1 234 . 6 1 1 A 51 51 CYS CA C 21 59.100 57.488 1.612 1 1 235 . 6 1 1 A 51 51 CYS CB C 21 31.700 26.191 5.509 1 1 236 . 6 1 1 A 51 51 CYS N N 21 127.700 126.272 1.428 1 1 237 . 6 1 1 A 52 52 ARG H H 22 9.320 8.102 1.218 1 1 238 . 6 1 1 A 52 52 ARG HA H 22 4.130 3.963 0.167 1 1 245 . 6 1 1 A 52 52 ARG C C 22 176.400 178.281 -1.881 1 1 246 . 6 1 1 A 52 52 ARG CA C 22 57.900 59.718 -1.818 1 1 247 . 6 1 1 A 52 52 ARG CB C 22 30.300 30.183 0.117 1 1 250 . 6 1 1 A 52 52 ARG N N 22 130.200 127.147 3.053 1 1 251 . 6 1 1 A 53 53 SER H H 23 8.720 8.141 0.579 1 1 252 . 6 1 1 A 53 53 SER HA H 23 4.360 4.303 0.057 1 1 255 . 6 1 1 A 53 53 SER C C 23 176.000 175.469 0.531 1 1 256 . 6 1 1 A 53 53 SER CA C 23 59.900 60.805 -0.905 1 1 257 . 6 1 1 A 53 53 SER CB C 23 62.900 63.163 -0.263 1 1 258 . 6 1 1 A 53 53 SER N N 23 116.800 116.580 0.220 1 1 259 . 6 1 1 A 54 54 CYS H H 24 9.290 7.816 1.474 1 1 260 . 6 1 1 A 54 54 CYS C C 24 177.200 175.079 2.121 1 1 261 . 6 1 1 A 54 54 CYS N N 24 121.000 117.820 3.180 1 1 262 . 6 1 1 A 55 55 GLY H H 25 7.630 8.831 -1.201 1 1 263 . 6 1 1 A 55 55 GLY HA2 H 25 3.810 3.793 0.017 1 1 264 . 6 1 1 A 55 55 GLY HA3 H 25 4.220 3.856 0.364 1 1 265 . 6 1 1 A 55 55 GLY CA C 25 46.000 45.275 0.725 1 1 266 . 6 1 1 A 55 55 GLY N N 25 111.500 108.238 3.262 1 1 267 . 6 1 1 A 56 56 GLU HA H 26 4.290 4.651 -0.361 1 1 272 . 6 1 1 A 56 56 GLU C C 26 175.000 175.543 -0.543 1 1 273 . 6 1 1 A 56 56 GLU CA C 26 57.500 54.986 2.514 1 1 274 . 6 1 1 A 56 56 GLU CB C 26 30.300 31.859 -1.559 1 1 275 . 6 1 1 A 57 57 PHE H H 27 8.610 8.944 -0.334 1 1 276 . 6 1 1 A 57 57 PHE HA H 27 5.210 5.103 0.107 1 1 284 . 6 1 1 A 57 57 PHE C C 27 175.000 174.548 0.452 1 1 285 . 6 1 1 A 57 57 PHE CA C 27 57.100 56.784 0.316 1 1 286 . 6 1 1 A 57 57 PHE CB C 27 40.800 41.424 -0.624 1 1 292 . 6 1 1 A 57 57 PHE N N 27 124.500 117.374 7.126 1 1 293 . 6 1 1 A 58 58 ILE H H 28 8.730 9.359 -0.629 1 1 294 . 6 1 1 A 58 58 ILE HA H 28 4.300 4.843 -0.543 1 1 304 . 6 1 1 A 58 58 ILE C C 28 174.600 174.949 -0.349 1 1 305 . 6 1 1 A 58 58 ILE CA C 28 59.700 59.957 -0.257 1 1 306 . 6 1 1 A 58 58 ILE CB C 28 41.700 40.405 1.295 1 1 310 . 6 1 1 A 58 58 ILE N N 28 126.100 123.624 2.476 1 1 311 . 6 1 1 A 59 59 GLU H H 29 8.640 8.740 -0.100 1 1 312 . 6 1 1 A 59 59 GLU HA H 29 4.290 4.998 -0.708 1 1 317 . 6 1 1 A 59 59 GLU C C 29 175.600 175.684 -0.084 1 1 318 . 6 1 1 A 59 59 GLU CA C 29 56.400 55.096 1.304 1 1 319 . 6 1 1 A 59 59 GLU CB C 29 30.300 31.902 -1.602 1 1 321 . 6 1 1 A 59 59 GLU N N 29 127.100 126.748 0.352 1 1 322 . 6 1 1 A 60 60 MET H H 30 8.410 8.973 -0.563 1 1 323 . 6 1 1 A 60 60 MET HA H 30 4.860 5.411 -0.551 1 1 331 . 6 1 1 A 60 60 MET C C 30 175.200 174.471 0.729 1 1 332 . 6 1 1 A 60 60 MET CA C 30 55.300 54.173 1.127 1 1 333 . 6 1 1 A 60 60 MET CB C 30 35.300 36.886 -1.586 1 1 336 . 6 1 1 A 60 60 MET N N 30 123.800 121.444 2.356 1 1 337 . 6 1 1 A 61 61 LYS H H 31 9.180 9.181 -0.001 1 1 338 . 6 1 1 A 61 61 LYS HA H 31 4.650 4.924 -0.274 1 1 347 . 6 1 1 A 61 61 LYS C C 31 174.300 175.346 -1.046 1 1 348 . 6 1 1 A 61 61 LYS CA C 31 55.200 54.518 0.682 1 1 349 . 6 1 1 A 61 61 LYS CB C 31 34.400 34.827 -0.427 1 1 353 . 6 1 1 A 61 61 LYS N N 31 122.600 122.864 -0.264 1 1 354 . 6 1 1 A 62 62 ALA H H 32 8.350 8.796 -0.446 1 1 355 . 6 1 1 A 62 62 ALA HA H 32 4.210 4.293 -0.083 1 1 359 . 6 1 1 A 62 62 ALA C C 32 176.000 176.482 -0.482 1 1 360 . 6 1 1 A 62 62 ALA CA C 32 50.900 51.196 -0.296 1 1 361 . 6 1 1 A 62 62 ALA CB C 32 21.100 19.260 1.840 1 1 362 . 6 1 1 A 62 62 ALA N N 32 127.200 128.247 -1.047 1 1 363 . 6 1 1 A 63 63 LEU H H 33 9.180 8.625 0.555 1 1 364 . 6 1 1 A 63 63 LEU HA H 33 4.610 4.782 -0.172 1 1 374 . 6 1 1 A 63 63 LEU C C 33 175.000 175.304 -0.304 1 1 375 . 6 1 1 A 63 63 LEU CA C 33 52.800 53.228 -0.428 1 1 376 . 6 1 1 A 63 63 LEU CB C 33 44.200 45.062 -0.862 1 1 380 . 6 1 1 A 63 63 LEU N N 33 125.100 123.245 1.855 1 1 381 . 6 1 1 A 64 64 CYS H H 34 8.050 8.480 -0.430 1 1 382 . 6 1 1 A 64 64 CYS HA H 34 4.370 4.482 -0.112 1 1 385 . 6 1 1 A 64 64 CYS CA C 34 56.500 57.086 -0.586 1 1 386 . 6 1 1 A 64 64 CYS CB C 34 31.500 28.506 2.994 1 1 387 . 6 1 1 A 64 64 CYS N N 34 123.400 121.398 2.002 1 1 388 . 6 1 1 A 65 65 PRO HA H 35 4.240 4.291 -0.051 1 1 395 . 6 1 1 A 65 65 PRO C C 35 175.500 177.323 -1.823 1 1 396 . 6 1 1 A 65 65 PRO CA C 35 63.800 64.755 -0.955 1 1 397 . 6 1 1 A 65 65 PRO CB C 35 32.000 31.967 0.033 1 1 400 . 6 1 1 A 66 66 ASP H H 36 8.790 8.619 0.171 1 1 401 . 6 1 1 A 66 66 ASP HA H 36 4.520 4.727 -0.207 1 1 404 . 6 1 1 A 66 66 ASP C C 36 176.600 178.080 -1.480 1 1 405 . 6 1 1 A 66 66 ASP CA C 36 56.300 56.662 -0.362 1 1 406 . 6 1 1 A 66 66 ASP CB C 36 40.800 41.710 -0.910 1 1 407 . 6 1 1 A 66 66 ASP N N 36 121.700 115.509 6.191 1 1 408 . 6 1 1 A 67 67 CYS H H 37 7.750 8.036 -0.286 1 1 409 . 6 1 1 A 67 67 CYS HA H 37 4.900 4.469 0.431 1 1 412 . 6 1 1 A 67 67 CYS C C 37 175.800 175.608 0.192 1 1 413 . 6 1 1 A 67 67 CYS CA C 37 58.200 59.229 -1.029 1 1 414 . 6 1 1 A 67 67 CYS CB C 37 32.800 28.567 4.233 1 1 415 . 6 1 1 A 67 67 CYS N N 37 116.000 114.191 1.809 1 1 416 . 6 1 1 A 68 68 HIS H H 38 7.930 8.256 -0.326 1 1 417 . 6 1 1 A 68 68 HIS HA H 38 4.490 4.335 0.155 1 1 421 . 6 1 1 A 68 68 HIS C C 38 172.900 173.989 -1.089 1 1 422 . 6 1 1 A 68 68 HIS CA C 38 57.600 57.107 0.493 1 1 423 . 6 1 1 A 68 68 HIS CB C 38 26.600 29.048 -2.448 1 1 425 . 6 1 1 A 68 68 HIS N N 38 118.100 119.222 -1.122 1 1 426 . 6 1 1 A 69 69 GLN H H 39 7.650 7.829 -0.179 1 1 427 . 6 1 1 A 69 69 GLN HA H 39 4.830 4.309 0.521 1 1 434 . 6 1 1 A 69 69 GLN CA C 39 53.600 54.421 -0.821 1 1 435 . 6 1 1 A 69 69 GLN CB C 39 28.500 28.414 0.086 1 1 438 . 6 1 1 A 69 69 GLN N N 39 116.700 120.368 -3.668 1 1 440 . 6 1 1 A 70 70 PRO HA H 40 4.680 4.475 0.205 1 1 447 . 6 1 1 A 70 70 PRO C C 40 176.700 175.931 0.769 1 1 448 . 6 1 1 A 70 70 PRO CA C 40 63.900 62.676 1.224 1 1 449 . 6 1 1 A 70 70 PRO CB C 40 32.200 32.299 -0.099 1 1 452 . 6 1 1 A 71 71 LEU H H 41 8.240 8.689 -0.449 1 1 453 . 6 1 1 A 71 71 LEU HA H 41 4.550 5.053 -0.503 1 1 463 . 6 1 1 A 71 71 LEU C C 41 177.700 175.872 1.828 1 1 464 . 6 1 1 A 71 71 LEU CA C 41 54.600 53.717 0.883 1 1 465 . 6 1 1 A 71 71 LEU CB C 41 43.500 43.655 -0.155 1 1 469 . 6 1 1 A 71 71 LEU N N 41 124.600 122.185 2.415 1 1 470 . 6 1 1 A 72 72 GLN H H 42 9.240 9.518 -0.278 1 1 471 . 6 1 1 A 72 72 GLN HA H 42 4.540 4.704 -0.164 1 1 478 . 6 1 1 A 72 72 GLN C C 42 175.000 175.545 -0.545 1 1 479 . 6 1 1 A 72 72 GLN CA C 42 55.600 55.448 0.152 1 1 480 . 6 1 1 A 72 72 GLN CB C 42 29.700 30.155 -0.455 1 1 483 . 6 1 1 A 72 72 GLN N N 42 122.000 124.838 -2.838 1 1 485 . 6 1 1 A 73 73 VAL H H 43 8.570 8.754 -0.184 1 1 486 . 6 1 1 A 73 73 VAL HA H 43 4.310 4.137 0.173 1 1 494 . 6 1 1 A 73 73 VAL C C 43 175.700 175.305 0.395 1 1 495 . 6 1 1 A 73 73 VAL CA C 43 62.300 63.010 -0.710 1 1 496 . 6 1 1 A 73 73 VAL CB C 43 32.100 31.665 0.435 1 1 499 . 6 1 1 A 73 73 VAL N N 43 126.600 127.117 -0.517 1 1 500 . 6 1 1 A 74 74 LEU H H 44 9.010 9.500 -0.490 1 1 501 . 6 1 1 A 74 74 LEU HA H 44 4.540 4.712 -0.172 1 1 511 . 6 1 1 A 74 74 LEU C C 44 175.700 175.035 0.665 1 1 512 . 6 1 1 A 74 74 LEU CA C 44 53.600 54.278 -0.678 1 1 513 . 6 1 1 A 74 74 LEU CB C 44 42.600 40.742 1.858 1 1 517 . 6 1 1 A 74 74 LEU N N 44 130.500 129.209 1.291 1 1 518 . 6 1 1 A 75 75 LYS H H 45 8.480 8.340 0.140 1 1 519 . 6 1 1 A 75 75 LYS HA H 45 4.880 4.774 0.106 1 1 528 . 6 1 1 A 75 75 LYS C C 45 175.700 175.234 0.466 1 1 529 . 6 1 1 A 75 75 LYS CA C 45 55.800 55.625 0.175 1 1 530 . 6 1 1 A 75 75 LYS CB C 45 33.800 33.537 0.263 1 1 534 . 6 1 1 A 75 75 LYS N N 45 124.100 126.430 -2.330 1 1 535 . 6 1 1 A 76 76 ALA H H 46 8.250 8.397 -0.147 1 1 536 . 6 1 1 A 76 76 ALA HA H 46 4.560 4.780 -0.220 1 1 540 . 6 1 1 A 76 76 ALA CA C 46 52.100 49.924 2.176 1 1 541 . 6 1 1 A 76 76 ALA CB C 46 20.900 22.827 -1.927 1 1 542 . 6 1 1 A 76 76 ALA N N 46 126.600 129.328 -2.728 1 1 543 . 6 1 1 A 77 77 CYS HA H 47 4.140 4.540 -0.400 1 1 546 . 6 1 1 A 77 77 CYS CA C 47 59.900 59.159 0.741 1 1 547 . 6 1 1 A 77 77 CYS CB C 47 25.900 26.736 -0.836 1 1 548 . 6 1 1 A 78 78 GLY HA2 H 48 3.720 4.032 -0.312 1 1 549 . 6 1 1 A 78 78 GLY HA3 H 48 4.110 4.033 0.077 1 1 550 . 6 1 1 A 78 78 GLY C C 48 173.300 173.765 -0.465 1 1 551 . 6 1 1 A 78 78 GLY CA C 48 45.600 45.544 0.056 1 1 552 . 6 1 1 A 79 79 ALA H H 49 7.830 7.761 0.069 1 1 553 . 6 1 1 A 79 79 ALA HA H 49 4.660 4.901 -0.241 1 1 557 . 6 1 1 A 79 79 ALA C C 49 176.200 175.771 0.429 1 1 558 . 6 1 1 A 79 79 ALA CA C 49 51.300 50.785 0.515 1 1 559 . 6 1 1 A 79 79 ALA CB C 49 21.400 22.359 -0.959 1 1 560 . 6 1 1 A 79 79 ALA N N 49 124.100 122.539 1.561 1 1 561 . 6 1 1 A 80 80 VAL H H 50 8.090 8.538 -0.448 1 1 562 . 6 1 1 A 80 80 VAL HA H 50 4.630 5.273 -0.643 1 1 570 . 6 1 1 A 80 80 VAL C C 50 174.300 174.135 0.165 1 1 571 . 6 1 1 A 80 80 VAL CA C 50 61.500 61.403 0.097 1 1 572 . 6 1 1 A 80 80 VAL CB C 50 34.200 33.161 1.039 1 1 575 . 6 1 1 A 80 80 VAL N N 50 119.800 122.750 -2.950 1 1 576 . 6 1 1 A 81 81 ASP H H 51 8.550 8.652 -0.102 1 1 577 . 6 1 1 A 81 81 ASP HA H 51 5.080 5.044 0.036 1 1 580 . 6 1 1 A 81 81 ASP C C 51 173.600 173.817 -0.217 1 1 581 . 6 1 1 A 81 81 ASP CA C 51 52.900 52.213 0.687 1 1 582 . 6 1 1 A 81 81 ASP CB C 51 45.500 44.454 1.046 1 1 583 . 6 1 1 A 81 81 ASP N N 51 125.500 126.720 -1.220 1 1 584 . 6 1 1 A 82 82 TYR H H 52 8.970 8.450 0.520 1 1 585 . 6 1 1 A 82 82 TYR HA H 52 5.140 5.549 -0.409 1 1 592 . 6 1 1 A 82 82 TYR C C 52 174.600 174.407 0.193 1 1 593 . 6 1 1 A 82 82 TYR CA C 52 57.400 56.234 1.166 1 1 594 . 6 1 1 A 82 82 TYR CB C 52 41.200 41.590 -0.390 1 1 599 . 6 1 1 A 82 82 TYR N N 52 118.700 118.761 -0.061 1 1 600 . 6 1 1 A 83 83 PHE H H 53 9.210 9.467 -0.257 1 1 601 . 6 1 1 A 83 83 PHE HA H 53 5.080 5.164 -0.084 1 1 609 . 6 1 1 A 83 83 PHE C C 53 173.200 174.185 -0.985 1 1 610 . 6 1 1 A 83 83 PHE CA C 53 56.600 56.988 -0.388 1 1 611 . 6 1 1 A 83 83 PHE CB C 53 44.400 41.186 3.214 1 1 617 . 6 1 1 A 83 83 PHE N N 53 123.300 123.771 -0.471 1 1 618 . 6 1 1 A 84 84 CYS H H 54 9.130 8.953 0.177 1 1 619 . 6 1 1 A 84 84 CYS HA H 54 4.820 4.378 0.442 1 1 622 . 6 1 1 A 84 84 CYS C C 54 175.900 173.886 2.014 1 1 623 . 6 1 1 A 84 84 CYS CA C 54 58.300 58.939 -0.639 1 1 624 . 6 1 1 A 84 84 CYS CB C 54 29.700 27.769 1.931 1 1 625 . 6 1 1 A 84 84 CYS N N 54 131.000 126.927 4.073 1 1 626 . 6 1 1 A 85 85 GLN H H 55 9.500 8.357 1.143 1 1 627 . 6 1 1 A 85 85 GLN HA H 55 4.200 4.324 -0.124 1 1 634 . 6 1 1 A 85 85 GLN C C 55 174.700 176.550 -1.850 1 1 635 . 6 1 1 A 85 85 GLN CA C 55 56.700 57.315 -0.615 1 1 636 . 6 1 1 A 85 85 GLN CB C 55 29.000 28.507 0.493 1 1 639 . 6 1 1 A 85 85 GLN N N 55 129.000 128.916 0.084 1 1 641 . 6 1 1 A 86 86 HIS H H 56 8.880 9.048 -0.168 1 1 642 . 6 1 1 A 86 86 HIS HA H 56 4.600 4.189 0.411 1 1 646 . 6 1 1 A 86 86 HIS C C 56 175.000 174.693 0.307 1 1 647 . 6 1 1 A 86 86 HIS CA C 56 55.300 57.029 -1.729 1 1 648 . 6 1 1 A 86 86 HIS CB C 56 30.300 28.596 1.704 1 1 650 . 6 1 1 A 86 86 HIS N N 56 122.500 125.064 -2.564 1 1 651 . 6 1 1 A 87 87 GLY H H 57 7.290 8.564 -1.274 1 1 652 . 6 1 1 A 87 87 GLY HA2 H 57 3.480 3.642 -0.162 1 1 653 . 6 1 1 A 87 87 GLY HA3 H 57 4.170 3.677 0.493 1 1 654 . 6 1 1 A 87 87 GLY C C 57 175.800 173.748 2.052 1 1 655 . 6 1 1 A 87 87 GLY CA C 57 45.100 46.525 -1.425 1 1 656 . 6 1 1 A 87 87 GLY N N 57 105.800 108.855 -3.055 1 1 657 . 6 1 1 A 88 88 HIS H H 58 7.490 7.973 -0.483 1 1 658 . 6 1 1 A 88 88 HIS HA H 58 4.680 4.666 0.014 1 1 663 . 6 1 1 A 88 88 HIS C C 58 174.200 174.698 -0.498 1 1 664 . 6 1 1 A 88 88 HIS CA C 58 59.900 57.325 2.575 1 1 665 . 6 1 1 A 88 88 HIS CB C 58 30.100 32.337 -2.237 1 1 668 . 6 1 1 A 88 88 HIS N N 58 116.400 117.180 -0.780 1 1 669 . 6 1 1 A 89 89 GLY H H 59 7.610 7.279 0.331 1 1 670 . 6 1 1 A 89 89 GLY HA2 H 59 3.000 3.359 -0.359 1 1 671 . 6 1 1 A 89 89 GLY HA3 H 59 3.770 3.909 -0.139 1 1 672 . 6 1 1 A 89 89 GLY C C 59 173.100 173.042 0.058 1 1 673 . 6 1 1 A 89 89 GLY CA C 59 45.700 43.389 2.311 1 1 674 . 6 1 1 A 89 89 GLY N N 59 108.000 103.565 4.435 1 1 675 . 6 1 1 A 90 90 LEU H H 60 8.430 8.463 -0.033 1 1 676 . 6 1 1 A 90 90 LEU HA H 60 4.720 4.570 0.150 1 1 686 . 6 1 1 A 90 90 LEU C C 60 176.900 176.020 0.880 1 1 687 . 6 1 1 A 90 90 LEU CA C 60 55.900 55.537 0.363 1 1 688 . 6 1 1 A 90 90 LEU CB C 60 42.400 42.100 0.300 1 1 692 . 6 1 1 A 90 90 LEU N N 60 124.400 122.202 2.198 1 1 693 . 6 1 1 A 91 91 ILE H H 61 8.750 9.019 -0.269 1 1 694 . 6 1 1 A 91 91 ILE HA H 61 4.300 4.565 -0.265 1 1 704 . 6 1 1 A 91 91 ILE C C 61 175.700 175.123 0.577 1 1 705 . 6 1 1 A 91 91 ILE CA C 61 57.300 59.663 -2.363 1 1 706 . 6 1 1 A 91 91 ILE CB C 61 37.900 40.227 -2.327 1 1 710 . 6 1 1 A 91 91 ILE N N 61 128.400 125.606 2.794 1 1 711 . 6 1 1 A 92 92 SER H H 62 8.460 8.622 -0.162 1 1 712 . 6 1 1 A 92 92 SER HA H 62 4.450 4.523 -0.073 1 1 715 . 6 1 1 A 92 92 SER C C 62 176.500 175.601 0.899 1 1 716 . 6 1 1 A 92 92 SER CA C 62 58.600 58.495 0.105 1 1 717 . 6 1 1 A 92 92 SER CB C 62 63.700 63.709 -0.009 1 1 718 . 6 1 1 A 92 92 SER N N 62 121.700 121.627 0.073 1 1 719 . 6 1 1 A 93 93 LYS H H 63 9.040 8.840 0.200 1 1 720 . 6 1 1 A 93 93 LYS HA H 63 3.880 4.150 -0.270 1 1 729 . 6 1 1 A 93 93 LYS C C 63 178.100 178.259 -0.159 1 1 730 . 6 1 1 A 93 93 LYS CA C 63 60.400 59.811 0.589 1 1 731 . 6 1 1 A 93 93 LYS CB C 63 32.300 32.638 -0.338 1 1 735 . 6 1 1 A 93 93 LYS N N 63 126.700 124.808 1.892 1 1 736 . 6 1 1 A 94 94 LYS H H 64 8.040 8.351 -0.311 1 1 737 . 6 1 1 A 94 94 LYS HA H 64 4.220 4.230 -0.010 1 1 746 . 6 1 1 A 94 94 LYS C C 64 176.900 178.027 -1.127 1 1 747 . 6 1 1 A 94 94 LYS CA C 64 57.900 58.556 -0.656 1 1 748 . 6 1 1 A 94 94 LYS CB C 64 32.400 32.119 0.281 1 1 752 . 6 1 1 A 94 94 LYS N N 64 114.800 117.706 -2.906 1 1 753 . 6 1 1 A 95 95 ARG H H 65 7.990 8.295 -0.305 1 1 754 . 6 1 1 A 95 95 ARG HA H 65 4.350 4.294 0.056 1 1 761 . 6 1 1 A 95 95 ARG C C 65 176.100 176.698 -0.598 1 1 762 . 6 1 1 A 95 95 ARG CA C 65 56.000 57.826 -1.826 1 1 763 . 6 1 1 A 95 95 ARG CB C 65 32.400 30.182 2.218 1 1 766 . 6 1 1 A 95 95 ARG N N 65 116.500 119.176 -2.676 1 1 767 . 6 1 1 A 96 96 VAL H H 66 6.820 6.838 -0.018 1 1 768 . 6 1 1 A 96 96 VAL HA H 66 2.850 3.684 -0.834 1 1 776 . 6 1 1 A 96 96 VAL C C 66 174.400 175.090 -0.690 1 1 777 . 6 1 1 A 96 96 VAL CA C 66 65.200 62.988 2.212 1 1 778 . 6 1 1 A 96 96 VAL CB C 66 32.300 31.310 0.990 1 1 781 . 6 1 1 A 96 96 VAL N N 66 120.000 120.543 -0.543 1 1 782 . 6 1 1 A 97 97 GLU H H 67 7.290 8.574 -1.284 1 1 783 . 6 1 1 A 97 97 GLU HA H 67 4.380 4.577 -0.197 1 1 788 . 6 1 1 A 97 97 GLU C C 67 173.800 174.861 -1.061 1 1 789 . 6 1 1 A 97 97 GLU CA C 67 54.500 54.798 -0.298 1 1 790 . 6 1 1 A 97 97 GLU CB C 67 30.700 30.470 0.230 1 1 792 . 6 1 1 A 97 97 GLU N N 67 126.200 127.305 -1.105 1 1 793 . 6 1 1 A 98 98 PHE H H 68 8.350 8.985 -0.635 1 1 794 . 6 1 1 A 98 98 PHE HA H 68 5.400 5.251 0.149 1 1 802 . 6 1 1 A 98 98 PHE C C 68 176.200 176.214 -0.014 1 1 803 . 6 1 1 A 98 98 PHE CA C 68 57.800 57.127 0.673 1 1 804 . 6 1 1 A 98 98 PHE CB C 68 41.100 40.242 0.858 1 1 810 . 6 1 1 A 98 98 PHE N N 68 124.500 126.937 -2.437 1 1 811 . 6 1 1 A 99 99 VAL H H 69 8.800 8.784 0.016 1 1 812 . 6 1 1 A 99 99 VAL HA H 69 4.720 4.992 -0.272 1 1 820 . 6 1 1 A 99 99 VAL C C 69 175.100 175.531 -0.431 1 1 821 . 6 1 1 A 99 99 VAL CA C 69 58.900 59.382 -0.482 1 1 822 . 6 1 1 A 99 99 VAL CB C 69 35.700 34.793 0.907 1 1 825 . 6 1 1 A 99 99 VAL N N 69 115.600 118.081 -2.481 1 1 826 . 6 1 1 A 100 100 LEU H H 70 8.510 8.457 0.053 1 1 827 . 6 1 1 A 100 100 LEU HA H 70 4.460 4.534 -0.074 1 1 837 . 6 1 1 A 100 100 LEU C C 70 176.500 176.773 -0.273 1 1 838 . 6 1 1 A 100 100 LEU CA C 70 55.800 54.192 1.608 1 1 839 . 6 1 1 A 100 100 LEU CB C 70 41.800 43.127 -1.327 1 1 843 . 6 1 1 A 100 100 LEU N N 70 122.100 119.705 2.395 1 1 12 . 7 1 1 A 32 32 GLU H H 2 8.370 7.946 0.424 1 1 13 . 7 1 1 A 32 32 GLU HA H 2 4.280 4.487 -0.207 1 1 18 . 7 1 1 A 32 32 GLU C C 2 175.100 175.849 -0.749 1 1 19 . 7 1 1 A 32 32 GLU CA C 2 56.100 55.377 0.723 1 1 20 . 7 1 1 A 32 32 GLU CB C 2 30.700 30.518 0.182 1 1 22 . 7 1 1 A 32 32 GLU N N 2 122.200 116.352 5.848 1 1 23 . 7 1 1 A 33 33 LEU H H 3 8.530 8.601 -0.071 1 1 24 . 7 1 1 A 33 33 LEU HA H 3 4.600 4.192 0.408 1 1 34 . 7 1 1 A 33 33 LEU C C 3 175.700 176.786 -1.086 1 1 35 . 7 1 1 A 33 33 LEU CA C 3 53.700 54.990 -1.290 1 1 36 . 7 1 1 A 33 33 LEU CB C 3 44.800 42.014 2.786 1 1 40 . 7 1 1 A 33 33 LEU N N 3 123.500 126.031 -2.531 1 1 41 . 7 1 1 A 34 34 HIS H H 4 8.420 8.487 -0.067 1 1 42 . 7 1 1 A 34 34 HIS HA H 4 4.820 4.724 0.096 1 1 46 . 7 1 1 A 34 34 HIS C C 4 173.500 174.680 -1.180 1 1 47 . 7 1 1 A 34 34 HIS CA C 4 55.300 56.479 -1.179 1 1 48 . 7 1 1 A 34 34 HIS CB C 4 32.300 30.652 1.648 1 1 50 . 7 1 1 A 34 34 HIS N N 4 119.600 123.138 -3.538 1 1 51 . 7 1 1 A 35 35 CYS H H 5 9.320 8.751 0.569 1 1 52 . 7 1 1 A 35 35 CYS HA H 5 4.310 4.644 -0.334 1 1 55 . 7 1 1 A 35 35 CYS CA C 5 57.300 57.750 -0.450 1 1 56 . 7 1 1 A 35 35 CYS CB C 5 31.900 27.898 4.002 1 1 57 . 7 1 1 A 35 35 CYS N N 5 125.600 121.119 4.481 1 1 58 . 7 1 1 A 36 36 PRO HA H 6 4.460 4.712 -0.252 1 1 65 . 7 1 1 A 36 36 PRO C C 6 177.000 176.233 0.767 1 1 66 . 7 1 1 A 36 36 PRO CA C 6 64.200 62.414 1.786 1 1 67 . 7 1 1 A 36 36 PRO CB C 6 32.300 29.328 2.972 1 1 70 . 7 1 1 A 37 37 GLN H H 7 9.280 8.618 0.662 1 1 71 . 7 1 1 A 37 37 GLN HA H 7 4.510 4.607 -0.097 1 1 78 . 7 1 1 A 37 37 GLN C C 7 177.600 176.667 0.933 1 1 79 . 7 1 1 A 37 37 GLN CA C 7 57.400 56.963 0.437 1 1 80 . 7 1 1 A 37 37 GLN CB C 7 29.900 31.432 -1.532 1 1 83 . 7 1 1 A 37 37 GLN N N 7 119.800 121.618 -1.818 1 1 85 . 7 1 1 A 38 38 CYS H H 8 8.770 7.614 1.156 1 1 86 . 7 1 1 A 38 38 CYS HA H 8 5.040 4.565 0.475 1 1 89 . 7 1 1 A 38 38 CYS C C 8 176.400 174.784 1.616 1 1 90 . 7 1 1 A 38 38 CYS CA C 8 59.200 59.008 0.192 1 1 91 . 7 1 1 A 38 38 CYS CB C 8 32.800 30.078 2.722 1 1 92 . 7 1 1 A 38 38 CYS N N 8 119.800 115.973 3.827 1 1 93 . 7 1 1 A 39 39 GLN H H 9 8.210 8.274 -0.064 1 1 94 . 7 1 1 A 39 39 GLN HA H 9 4.170 4.436 -0.266 1 1 101 . 7 1 1 A 39 39 GLN C C 9 174.700 175.247 -0.547 1 1 102 . 7 1 1 A 39 39 GLN CA C 9 59.100 56.884 2.216 1 1 103 . 7 1 1 A 39 39 GLN CB C 9 26.100 27.636 -1.536 1 1 106 . 7 1 1 A 39 39 GLN N N 9 116.200 116.680 -0.480 1 1 108 . 7 1 1 A 40 40 HIS H H 10 8.670 8.889 -0.219 1 1 109 . 7 1 1 A 40 40 HIS HA H 10 4.540 4.795 -0.255 1 1 113 . 7 1 1 A 40 40 HIS C C 10 175.200 174.368 0.832 1 1 114 . 7 1 1 A 40 40 HIS CA C 10 58.000 57.107 0.893 1 1 115 . 7 1 1 A 40 40 HIS CB C 10 31.200 31.966 -0.766 1 1 117 . 7 1 1 A 40 40 HIS N N 10 123.200 121.755 1.445 1 1 118 . 7 1 1 A 41 41 VAL H H 11 8.180 7.288 0.892 1 1 119 . 7 1 1 A 41 41 VAL HA H 11 3.880 4.519 -0.639 1 1 127 . 7 1 1 A 41 41 VAL C C 11 176.300 173.364 2.936 1 1 128 . 7 1 1 A 41 41 VAL CA C 11 64.100 60.673 3.427 1 1 129 . 7 1 1 A 41 41 VAL CB C 11 32.100 34.572 -2.472 1 1 132 . 7 1 1 A 41 41 VAL N N 11 123.400 115.165 8.235 1 1 133 . 7 1 1 A 42 42 LEU H H 12 8.340 9.356 -1.016 1 1 134 . 7 1 1 A 42 42 LEU HA H 12 4.480 4.940 -0.460 1 1 144 . 7 1 1 A 42 42 LEU C C 12 176.700 174.588 2.112 1 1 145 . 7 1 1 A 42 42 LEU CA C 12 54.300 54.094 0.206 1 1 146 . 7 1 1 A 42 42 LEU CB C 12 43.800 43.058 0.742 1 1 150 . 7 1 1 A 42 42 LEU N N 12 126.600 128.643 -2.043 1 1 151 . 7 1 1 A 43 43 ASP H H 13 8.660 9.018 -0.358 1 1 152 . 7 1 1 A 43 43 ASP HA H 13 4.910 4.931 -0.021 1 1 155 . 7 1 1 A 43 43 ASP C C 13 175.700 174.995 0.705 1 1 156 . 7 1 1 A 43 43 ASP CA C 13 53.800 52.995 0.805 1 1 157 . 7 1 1 A 43 43 ASP CB C 13 42.400 41.290 1.110 1 1 158 . 7 1 1 A 43 43 ASP N N 13 121.800 125.985 -4.185 1 1 159 . 7 1 1 A 44 44 GLN H H 14 8.740 8.733 0.007 1 1 160 . 7 1 1 A 44 44 GLN HA H 14 4.800 4.363 0.437 1 1 167 . 7 1 1 A 44 44 GLN C C 14 175.000 177.066 -2.066 1 1 168 . 7 1 1 A 44 44 GLN CA C 14 55.700 55.314 0.386 1 1 169 . 7 1 1 A 44 44 GLN CB C 14 30.600 29.738 0.862 1 1 172 . 7 1 1 A 44 44 GLN N N 14 122.600 126.417 -3.817 1 1 174 . 7 1 1 A 45 45 ASP H H 15 8.460 8.227 0.233 1 1 175 . 7 1 1 A 45 45 ASP HA H 15 4.640 4.317 0.323 1 1 178 . 7 1 1 A 45 45 ASP CA C 15 54.000 57.400 -3.400 1 1 179 . 7 1 1 A 45 45 ASP CB C 15 42.800 41.284 1.516 1 1 180 . 7 1 1 A 45 45 ASP N N 15 122.800 122.359 0.441 1 1 181 . 7 1 1 A 46 46 ASN HA H 16 4.330 4.973 -0.643 1 1 186 . 7 1 1 A 46 46 ASN CA C 16 54.400 54.631 -0.231 1 1 187 . 7 1 1 A 46 46 ASN CB C 16 38.500 40.652 -2.152 1 1 189 . 7 1 1 A 47 47 GLY H H 17 8.360 8.183 0.177 1 1 190 . 7 1 1 A 47 47 GLY HA2 H 17 2.960 3.692 -0.732 1 1 191 . 7 1 1 A 47 47 GLY HA3 H 17 3.270 3.929 -0.659 1 1 192 . 7 1 1 A 47 47 GLY C C 17 173.500 174.529 -1.029 1 1 193 . 7 1 1 A 47 47 GLY CA C 17 45.500 46.820 -1.320 1 1 194 . 7 1 1 A 47 47 GLY N N 17 106.800 107.397 -0.597 1 1 195 . 7 1 1 A 48 48 HIS H H 18 7.940 8.100 -0.160 1 1 196 . 7 1 1 A 48 48 HIS HA H 18 5.050 4.615 0.435 1 1 201 . 7 1 1 A 48 48 HIS C C 18 173.400 174.144 -0.744 1 1 202 . 7 1 1 A 48 48 HIS CA C 18 54.700 55.573 -0.873 1 1 203 . 7 1 1 A 48 48 HIS CB C 18 32.400 31.160 1.240 1 1 205 . 7 1 1 A 48 48 HIS N N 18 119.100 115.784 3.316 1 1 206 . 7 1 1 A 49 49 ALA H H 19 8.940 8.590 0.350 1 1 207 . 7 1 1 A 49 49 ALA HA H 19 5.180 5.136 0.044 1 1 211 . 7 1 1 A 49 49 ALA C C 19 175.300 175.389 -0.089 1 1 212 . 7 1 1 A 49 49 ALA CA C 19 50.600 50.287 0.313 1 1 213 . 7 1 1 A 49 49 ALA CB C 19 22.200 24.122 -1.922 1 1 214 . 7 1 1 A 49 49 ALA N N 19 124.700 121.875 2.825 1 1 215 . 7 1 1 A 50 50 ARG H H 20 8.540 8.702 -0.162 1 1 216 . 7 1 1 A 50 50 ARG HA H 20 5.180 4.594 0.586 1 1 223 . 7 1 1 A 50 50 ARG C C 20 174.400 174.342 0.058 1 1 224 . 7 1 1 A 50 50 ARG CA C 20 54.200 55.014 -0.814 1 1 225 . 7 1 1 A 50 50 ARG CB C 20 34.200 33.999 0.201 1 1 228 . 7 1 1 A 50 50 ARG N N 20 120.000 119.078 0.922 1 1 229 . 7 1 1 A 51 51 CYS H H 21 8.940 8.976 -0.036 1 1 230 . 7 1 1 A 51 51 CYS HA H 21 4.660 4.511 0.149 1 1 233 . 7 1 1 A 51 51 CYS C C 21 178.000 175.177 2.823 1 1 234 . 7 1 1 A 51 51 CYS CA C 21 59.100 58.701 0.399 1 1 235 . 7 1 1 A 51 51 CYS CB C 21 31.700 27.178 4.522 1 1 236 . 7 1 1 A 51 51 CYS N N 21 127.700 125.489 2.211 1 1 237 . 7 1 1 A 52 52 ARG H H 22 9.320 8.586 0.734 1 1 238 . 7 1 1 A 52 52 ARG HA H 22 4.130 3.794 0.336 1 1 245 . 7 1 1 A 52 52 ARG C C 22 176.400 177.918 -1.518 1 1 246 . 7 1 1 A 52 52 ARG CA C 22 57.900 59.751 -1.851 1 1 247 . 7 1 1 A 52 52 ARG CB C 22 30.300 30.134 0.166 1 1 250 . 7 1 1 A 52 52 ARG N N 22 130.200 128.861 1.339 1 1 251 . 7 1 1 A 53 53 SER H H 23 8.720 8.121 0.599 1 1 252 . 7 1 1 A 53 53 SER HA H 23 4.360 4.068 0.292 1 1 255 . 7 1 1 A 53 53 SER C C 23 176.000 176.434 -0.434 1 1 256 . 7 1 1 A 53 53 SER CA C 23 59.900 61.685 -1.785 1 1 257 . 7 1 1 A 53 53 SER CB C 23 62.900 62.982 -0.082 1 1 258 . 7 1 1 A 53 53 SER N N 23 116.800 116.740 0.060 1 1 259 . 7 1 1 A 54 54 CYS H H 24 9.290 7.813 1.477 1 1 260 . 7 1 1 A 54 54 CYS C C 24 177.200 175.093 2.107 1 1 261 . 7 1 1 A 54 54 CYS N N 24 121.000 117.830 3.170 1 1 262 . 7 1 1 A 55 55 GLY H H 25 7.630 8.278 -0.648 1 1 263 . 7 1 1 A 55 55 GLY HA2 H 25 3.810 3.798 0.012 1 1 264 . 7 1 1 A 55 55 GLY HA3 H 25 4.220 3.860 0.360 1 1 265 . 7 1 1 A 55 55 GLY CA C 25 46.000 44.953 1.047 1 1 266 . 7 1 1 A 55 55 GLY N N 25 111.500 108.310 3.190 1 1 267 . 7 1 1 A 56 56 GLU HA H 26 4.290 4.307 -0.017 1 1 272 . 7 1 1 A 56 56 GLU C C 26 175.000 175.557 -0.557 1 1 273 . 7 1 1 A 56 56 GLU CA C 26 57.500 56.476 1.024 1 1 274 . 7 1 1 A 56 56 GLU CB C 26 30.300 30.705 -0.405 1 1 275 . 7 1 1 A 57 57 PHE H H 27 8.610 9.165 -0.555 1 1 276 . 7 1 1 A 57 57 PHE HA H 27 5.210 5.114 0.096 1 1 284 . 7 1 1 A 57 57 PHE C C 27 175.000 175.078 -0.078 1 1 285 . 7 1 1 A 57 57 PHE CA C 27 57.100 56.989 0.111 1 1 286 . 7 1 1 A 57 57 PHE CB C 27 40.800 40.416 0.384 1 1 292 . 7 1 1 A 57 57 PHE N N 27 124.500 120.873 3.627 1 1 293 . 7 1 1 A 58 58 ILE H H 28 8.730 9.015 -0.285 1 1 294 . 7 1 1 A 58 58 ILE HA H 28 4.300 4.732 -0.432 1 1 304 . 7 1 1 A 58 58 ILE C C 28 174.600 175.198 -0.598 1 1 305 . 7 1 1 A 58 58 ILE CA C 28 59.700 60.821 -1.121 1 1 306 . 7 1 1 A 58 58 ILE CB C 28 41.700 39.715 1.985 1 1 310 . 7 1 1 A 58 58 ILE N N 28 126.100 123.483 2.617 1 1 311 . 7 1 1 A 59 59 GLU H H 29 8.640 9.131 -0.491 1 1 312 . 7 1 1 A 59 59 GLU HA H 29 4.290 5.030 -0.740 1 1 317 . 7 1 1 A 59 59 GLU C C 29 175.600 175.594 0.006 1 1 318 . 7 1 1 A 59 59 GLU CA C 29 56.400 54.903 1.497 1 1 319 . 7 1 1 A 59 59 GLU CB C 29 30.300 31.587 -1.287 1 1 321 . 7 1 1 A 59 59 GLU N N 29 127.100 127.086 0.014 1 1 322 . 7 1 1 A 60 60 MET H H 30 8.410 9.033 -0.623 1 1 323 . 7 1 1 A 60 60 MET HA H 30 4.860 5.615 -0.755 1 1 331 . 7 1 1 A 60 60 MET C C 30 175.200 175.491 -0.291 1 1 332 . 7 1 1 A 60 60 MET CA C 30 55.300 54.406 0.894 1 1 333 . 7 1 1 A 60 60 MET CB C 30 35.300 35.998 -0.698 1 1 336 . 7 1 1 A 60 60 MET N N 30 123.800 120.248 3.552 1 1 337 . 7 1 1 A 61 61 LYS H H 31 9.180 8.853 0.327 1 1 338 . 7 1 1 A 61 61 LYS HA H 31 4.650 4.610 0.040 1 1 347 . 7 1 1 A 61 61 LYS C C 31 174.300 176.306 -2.006 1 1 348 . 7 1 1 A 61 61 LYS CA C 31 55.200 56.687 -1.487 1 1 349 . 7 1 1 A 61 61 LYS CB C 31 34.400 33.068 1.332 1 1 353 . 7 1 1 A 61 61 LYS N N 31 122.600 122.742 -0.142 1 1 354 . 7 1 1 A 62 62 ALA H H 32 8.350 8.639 -0.289 1 1 355 . 7 1 1 A 62 62 ALA HA H 32 4.210 4.162 0.048 1 1 359 . 7 1 1 A 62 62 ALA C C 32 176.000 176.352 -0.352 1 1 360 . 7 1 1 A 62 62 ALA CA C 32 50.900 51.231 -0.331 1 1 361 . 7 1 1 A 62 62 ALA CB C 32 21.100 18.458 2.642 1 1 362 . 7 1 1 A 62 62 ALA N N 32 127.200 127.629 -0.429 1 1 363 . 7 1 1 A 63 63 LEU H H 33 9.180 7.957 1.223 1 1 364 . 7 1 1 A 63 63 LEU HA H 33 4.610 4.892 -0.282 1 1 374 . 7 1 1 A 63 63 LEU C C 33 175.000 175.754 -0.754 1 1 375 . 7 1 1 A 63 63 LEU CA C 33 52.800 53.428 -0.628 1 1 376 . 7 1 1 A 63 63 LEU CB C 33 44.200 44.220 -0.020 1 1 380 . 7 1 1 A 63 63 LEU N N 33 125.100 123.450 1.650 1 1 381 . 7 1 1 A 64 64 CYS H H 34 8.050 8.186 -0.136 1 1 382 . 7 1 1 A 64 64 CYS HA H 34 4.370 4.427 -0.057 1 1 385 . 7 1 1 A 64 64 CYS CA C 34 56.500 57.155 -0.655 1 1 386 . 7 1 1 A 64 64 CYS CB C 34 31.500 28.441 3.059 1 1 387 . 7 1 1 A 64 64 CYS N N 34 123.400 121.788 1.612 1 1 388 . 7 1 1 A 65 65 PRO HA H 35 4.240 3.935 0.305 1 1 395 . 7 1 1 A 65 65 PRO C C 35 175.500 177.615 -2.115 1 1 396 . 7 1 1 A 65 65 PRO CA C 35 63.800 64.789 -0.989 1 1 397 . 7 1 1 A 65 65 PRO CB C 35 32.000 31.882 0.118 1 1 400 . 7 1 1 A 66 66 ASP H H 36 8.790 8.604 0.186 1 1 401 . 7 1 1 A 66 66 ASP HA H 36 4.520 4.296 0.224 1 1 404 . 7 1 1 A 66 66 ASP C C 36 176.600 177.138 -0.538 1 1 405 . 7 1 1 A 66 66 ASP CA C 36 56.300 56.146 0.154 1 1 406 . 7 1 1 A 66 66 ASP CB C 36 40.800 39.831 0.969 1 1 407 . 7 1 1 A 66 66 ASP N N 36 121.700 115.330 6.370 1 1 408 . 7 1 1 A 67 67 CYS H H 37 7.750 7.467 0.283 1 1 409 . 7 1 1 A 67 67 CYS HA H 37 4.900 4.535 0.365 1 1 412 . 7 1 1 A 67 67 CYS C C 37 175.800 175.594 0.206 1 1 413 . 7 1 1 A 67 67 CYS CA C 37 58.200 58.452 -0.252 1 1 414 . 7 1 1 A 67 67 CYS CB C 37 32.800 30.020 2.780 1 1 415 . 7 1 1 A 67 67 CYS N N 37 116.000 116.193 -0.193 1 1 416 . 7 1 1 A 68 68 HIS H H 38 7.930 8.475 -0.545 1 1 417 . 7 1 1 A 68 68 HIS HA H 38 4.490 4.129 0.361 1 1 421 . 7 1 1 A 68 68 HIS C C 38 172.900 174.124 -1.224 1 1 422 . 7 1 1 A 68 68 HIS CA C 38 57.600 57.148 0.452 1 1 423 . 7 1 1 A 68 68 HIS CB C 38 26.600 26.567 0.033 1 1 425 . 7 1 1 A 68 68 HIS N N 38 118.100 115.329 2.771 1 1 426 . 7 1 1 A 69 69 GLN H H 39 7.650 7.933 -0.283 1 1 427 . 7 1 1 A 69 69 GLN HA H 39 4.830 4.475 0.355 1 1 434 . 7 1 1 A 69 69 GLN CA C 39 53.600 53.966 -0.366 1 1 435 . 7 1 1 A 69 69 GLN CB C 39 28.500 28.513 -0.013 1 1 438 . 7 1 1 A 69 69 GLN N N 39 116.700 118.799 -2.099 1 1 440 . 7 1 1 A 70 70 PRO HA H 40 4.680 4.456 0.224 1 1 447 . 7 1 1 A 70 70 PRO C C 40 176.700 176.811 -0.111 1 1 448 . 7 1 1 A 70 70 PRO CA C 40 63.900 63.127 0.773 1 1 449 . 7 1 1 A 70 70 PRO CB C 40 32.200 32.085 0.115 1 1 452 . 7 1 1 A 71 71 LEU H H 41 8.240 8.540 -0.300 1 1 453 . 7 1 1 A 71 71 LEU HA H 41 4.550 4.442 0.108 1 1 463 . 7 1 1 A 71 71 LEU C C 41 177.700 176.950 0.750 1 1 464 . 7 1 1 A 71 71 LEU CA C 41 54.600 54.802 -0.202 1 1 465 . 7 1 1 A 71 71 LEU CB C 41 43.500 42.005 1.495 1 1 469 . 7 1 1 A 71 71 LEU N N 41 124.600 123.804 0.796 1 1 470 . 7 1 1 A 72 72 GLN H H 42 9.240 8.985 0.255 1 1 471 . 7 1 1 A 72 72 GLN HA H 42 4.540 4.703 -0.163 1 1 478 . 7 1 1 A 72 72 GLN C C 42 175.000 175.456 -0.456 1 1 479 . 7 1 1 A 72 72 GLN CA C 42 55.600 55.833 -0.233 1 1 480 . 7 1 1 A 72 72 GLN CB C 42 29.700 29.255 0.445 1 1 483 . 7 1 1 A 72 72 GLN N N 42 122.000 125.083 -3.083 1 1 485 . 7 1 1 A 73 73 VAL H H 43 8.570 8.734 -0.164 1 1 486 . 7 1 1 A 73 73 VAL HA H 43 4.310 4.201 0.109 1 1 494 . 7 1 1 A 73 73 VAL C C 43 175.700 175.357 0.343 1 1 495 . 7 1 1 A 73 73 VAL CA C 43 62.300 63.002 -0.702 1 1 496 . 7 1 1 A 73 73 VAL CB C 43 32.100 31.070 1.030 1 1 499 . 7 1 1 A 73 73 VAL N N 43 126.600 127.940 -1.340 1 1 500 . 7 1 1 A 74 74 LEU H H 44 9.010 9.214 -0.204 1 1 501 . 7 1 1 A 74 74 LEU HA H 44 4.540 4.741 -0.201 1 1 511 . 7 1 1 A 74 74 LEU C C 44 175.700 175.944 -0.244 1 1 512 . 7 1 1 A 74 74 LEU CA C 44 53.600 54.348 -0.748 1 1 513 . 7 1 1 A 74 74 LEU CB C 44 42.600 40.800 1.800 1 1 517 . 7 1 1 A 74 74 LEU N N 44 130.500 129.660 0.840 1 1 518 . 7 1 1 A 75 75 LYS H H 45 8.480 8.789 -0.309 1 1 519 . 7 1 1 A 75 75 LYS HA H 45 4.880 4.767 0.113 1 1 528 . 7 1 1 A 75 75 LYS C C 45 175.700 175.899 -0.199 1 1 529 . 7 1 1 A 75 75 LYS CA C 45 55.800 55.226 0.574 1 1 530 . 7 1 1 A 75 75 LYS CB C 45 33.800 33.023 0.777 1 1 534 . 7 1 1 A 75 75 LYS N N 45 124.100 124.539 -0.439 1 1 535 . 7 1 1 A 76 76 ALA H H 46 8.250 9.062 -0.812 1 1 536 . 7 1 1 A 76 76 ALA HA H 46 4.560 4.703 -0.143 1 1 540 . 7 1 1 A 76 76 ALA CA C 46 52.100 50.123 1.977 1 1 541 . 7 1 1 A 76 76 ALA CB C 46 20.900 21.360 -0.460 1 1 542 . 7 1 1 A 76 76 ALA N N 46 126.600 127.957 -1.357 1 1 543 . 7 1 1 A 77 77 CYS HA H 47 4.140 4.570 -0.430 1 1 546 . 7 1 1 A 77 77 CYS CA C 47 59.900 58.455 1.445 1 1 547 . 7 1 1 A 77 77 CYS CB C 47 25.900 27.471 -1.571 1 1 548 . 7 1 1 A 78 78 GLY HA2 H 48 3.720 4.036 -0.316 1 1 549 . 7 1 1 A 78 78 GLY HA3 H 48 4.110 4.037 0.073 1 1 550 . 7 1 1 A 78 78 GLY C C 48 173.300 173.360 -0.060 1 1 551 . 7 1 1 A 78 78 GLY CA C 48 45.600 45.039 0.561 1 1 552 . 7 1 1 A 79 79 ALA H H 49 7.830 7.582 0.248 1 1 553 . 7 1 1 A 79 79 ALA HA H 49 4.660 4.797 -0.137 1 1 557 . 7 1 1 A 79 79 ALA C C 49 176.200 175.623 0.577 1 1 558 . 7 1 1 A 79 79 ALA CA C 49 51.300 50.715 0.585 1 1 559 . 7 1 1 A 79 79 ALA CB C 49 21.400 22.304 -0.904 1 1 560 . 7 1 1 A 79 79 ALA N N 49 124.100 121.304 2.796 1 1 561 . 7 1 1 A 80 80 VAL H H 50 8.090 8.813 -0.723 1 1 562 . 7 1 1 A 80 80 VAL HA H 50 4.630 5.248 -0.618 1 1 570 . 7 1 1 A 80 80 VAL C C 50 174.300 174.190 0.110 1 1 571 . 7 1 1 A 80 80 VAL CA C 50 61.500 61.170 0.330 1 1 572 . 7 1 1 A 80 80 VAL CB C 50 34.200 34.518 -0.318 1 1 575 . 7 1 1 A 80 80 VAL N N 50 119.800 121.199 -1.399 1 1 576 . 7 1 1 A 81 81 ASP H H 51 8.550 8.668 -0.118 1 1 577 . 7 1 1 A 81 81 ASP HA H 51 5.080 5.049 0.031 1 1 580 . 7 1 1 A 81 81 ASP C C 51 173.600 174.252 -0.652 1 1 581 . 7 1 1 A 81 81 ASP CA C 51 52.900 52.451 0.449 1 1 582 . 7 1 1 A 81 81 ASP CB C 51 45.500 44.945 0.555 1 1 583 . 7 1 1 A 81 81 ASP N N 51 125.500 125.865 -0.365 1 1 584 . 7 1 1 A 82 82 TYR H H 52 8.970 8.857 0.113 1 1 585 . 7 1 1 A 82 82 TYR HA H 52 5.140 5.703 -0.563 1 1 592 . 7 1 1 A 82 82 TYR C C 52 174.600 174.521 0.079 1 1 593 . 7 1 1 A 82 82 TYR CA C 52 57.400 56.134 1.266 1 1 594 . 7 1 1 A 82 82 TYR CB C 52 41.200 39.822 1.378 1 1 599 . 7 1 1 A 82 82 TYR N N 52 118.700 119.265 -0.565 1 1 600 . 7 1 1 A 83 83 PHE H H 53 9.210 9.341 -0.131 1 1 601 . 7 1 1 A 83 83 PHE HA H 53 5.080 5.258 -0.178 1 1 609 . 7 1 1 A 83 83 PHE C C 53 173.200 173.793 -0.593 1 1 610 . 7 1 1 A 83 83 PHE CA C 53 56.600 56.920 -0.320 1 1 611 . 7 1 1 A 83 83 PHE CB C 53 44.400 41.759 2.641 1 1 617 . 7 1 1 A 83 83 PHE N N 53 123.300 125.438 -2.138 1 1 618 . 7 1 1 A 84 84 CYS H H 54 9.130 8.813 0.317 1 1 619 . 7 1 1 A 84 84 CYS HA H 54 4.820 4.896 -0.076 1 1 622 . 7 1 1 A 84 84 CYS C C 54 175.900 173.140 2.760 1 1 623 . 7 1 1 A 84 84 CYS CA C 54 58.300 57.288 1.012 1 1 624 . 7 1 1 A 84 84 CYS CB C 54 29.700 28.692 1.008 1 1 625 . 7 1 1 A 84 84 CYS N N 54 131.000 127.455 3.545 1 1 626 . 7 1 1 A 85 85 GLN H H 55 9.500 8.809 0.691 1 1 627 . 7 1 1 A 85 85 GLN HA H 55 4.200 4.428 -0.228 1 1 634 . 7 1 1 A 85 85 GLN C C 55 174.700 175.611 -0.911 1 1 635 . 7 1 1 A 85 85 GLN CA C 55 56.700 55.769 0.931 1 1 636 . 7 1 1 A 85 85 GLN CB C 55 29.000 28.299 0.701 1 1 639 . 7 1 1 A 85 85 GLN N N 55 129.000 127.625 1.375 1 1 641 . 7 1 1 A 86 86 HIS H H 56 8.880 8.059 0.821 1 1 642 . 7 1 1 A 86 86 HIS HA H 56 4.600 4.574 0.026 1 1 646 . 7 1 1 A 86 86 HIS C C 56 175.000 175.192 -0.192 1 1 647 . 7 1 1 A 86 86 HIS CA C 56 55.300 55.103 0.197 1 1 648 . 7 1 1 A 86 86 HIS CB C 56 30.300 31.031 -0.731 1 1 650 . 7 1 1 A 86 86 HIS N N 56 122.500 123.569 -1.069 1 1 651 . 7 1 1 A 87 87 GLY H H 57 7.290 7.856 -0.566 1 1 652 . 7 1 1 A 87 87 GLY HA2 H 57 3.480 3.845 -0.365 1 1 653 . 7 1 1 A 87 87 GLY HA3 H 57 4.170 3.852 0.318 1 1 654 . 7 1 1 A 87 87 GLY C C 57 175.800 175.038 0.762 1 1 655 . 7 1 1 A 87 87 GLY CA C 57 45.100 46.471 -1.371 1 1 656 . 7 1 1 A 87 87 GLY N N 57 105.800 108.885 -3.085 1 1 657 . 7 1 1 A 88 88 HIS H H 58 7.490 7.590 -0.100 1 1 658 . 7 1 1 A 88 88 HIS HA H 58 4.680 4.601 0.079 1 1 663 . 7 1 1 A 88 88 HIS C C 58 174.200 175.568 -1.368 1 1 664 . 7 1 1 A 88 88 HIS CA C 58 59.900 56.080 3.820 1 1 665 . 7 1 1 A 88 88 HIS CB C 58 30.100 30.861 -0.761 1 1 668 . 7 1 1 A 88 88 HIS N N 58 116.400 116.424 -0.024 1 1 669 . 7 1 1 A 89 89 GLY H H 59 7.610 7.739 -0.129 1 1 670 . 7 1 1 A 89 89 GLY HA2 H 59 3.000 3.787 -0.787 1 1 671 . 7 1 1 A 89 89 GLY HA3 H 59 3.770 3.950 -0.180 1 1 672 . 7 1 1 A 89 89 GLY C C 59 173.100 173.166 -0.066 1 1 673 . 7 1 1 A 89 89 GLY CA C 59 45.700 45.669 0.031 1 1 674 . 7 1 1 A 89 89 GLY N N 59 108.000 107.088 0.912 1 1 675 . 7 1 1 A 90 90 LEU H H 60 8.430 8.453 -0.023 1 1 676 . 7 1 1 A 90 90 LEU HA H 60 4.720 4.903 -0.183 1 1 686 . 7 1 1 A 90 90 LEU C C 60 176.900 176.005 0.895 1 1 687 . 7 1 1 A 90 90 LEU CA C 60 55.900 54.147 1.753 1 1 688 . 7 1 1 A 90 90 LEU CB C 60 42.400 42.818 -0.418 1 1 692 . 7 1 1 A 90 90 LEU N N 60 124.400 123.397 1.003 1 1 693 . 7 1 1 A 91 91 ILE H H 61 8.750 9.368 -0.618 1 1 694 . 7 1 1 A 91 91 ILE HA H 61 4.300 4.811 -0.511 1 1 704 . 7 1 1 A 91 91 ILE C C 61 175.700 175.562 0.138 1 1 705 . 7 1 1 A 91 91 ILE CA C 61 57.300 59.894 -2.594 1 1 706 . 7 1 1 A 91 91 ILE CB C 61 37.900 39.190 -1.290 1 1 710 . 7 1 1 A 91 91 ILE N N 61 128.400 125.382 3.018 1 1 711 . 7 1 1 A 92 92 SER H H 62 8.460 8.803 -0.343 1 1 712 . 7 1 1 A 92 92 SER HA H 62 4.450 4.537 -0.087 1 1 715 . 7 1 1 A 92 92 SER C C 62 176.500 175.899 0.601 1 1 716 . 7 1 1 A 92 92 SER CA C 62 58.600 59.272 -0.672 1 1 717 . 7 1 1 A 92 92 SER CB C 62 63.700 63.878 -0.178 1 1 718 . 7 1 1 A 92 92 SER N N 62 121.700 123.348 -1.648 1 1 719 . 7 1 1 A 93 93 LYS H H 63 9.040 8.854 0.186 1 1 720 . 7 1 1 A 93 93 LYS HA H 63 3.880 4.092 -0.212 1 1 729 . 7 1 1 A 93 93 LYS C C 63 178.100 177.485 0.615 1 1 730 . 7 1 1 A 93 93 LYS CA C 63 60.400 58.406 1.994 1 1 731 . 7 1 1 A 93 93 LYS CB C 63 32.300 31.876 0.424 1 1 735 . 7 1 1 A 93 93 LYS N N 63 126.700 123.259 3.441 1 1 736 . 7 1 1 A 94 94 LYS H H 64 8.040 7.869 0.171 1 1 737 . 7 1 1 A 94 94 LYS HA H 64 4.220 4.181 0.039 1 1 746 . 7 1 1 A 94 94 LYS C C 64 176.900 178.022 -1.122 1 1 747 . 7 1 1 A 94 94 LYS CA C 64 57.900 59.077 -1.177 1 1 748 . 7 1 1 A 94 94 LYS CB C 64 32.400 32.859 -0.459 1 1 752 . 7 1 1 A 94 94 LYS N N 64 114.800 117.927 -3.127 1 1 753 . 7 1 1 A 95 95 ARG H H 65 7.990 7.554 0.436 1 1 754 . 7 1 1 A 95 95 ARG HA H 65 4.350 4.434 -0.084 1 1 761 . 7 1 1 A 95 95 ARG C C 65 176.100 175.594 0.506 1 1 762 . 7 1 1 A 95 95 ARG CA C 65 56.000 55.182 0.818 1 1 763 . 7 1 1 A 95 95 ARG CB C 65 32.400 30.323 2.077 1 1 766 . 7 1 1 A 95 95 ARG N N 65 116.500 116.820 -0.320 1 1 767 . 7 1 1 A 96 96 VAL H H 66 6.820 7.416 -0.596 1 1 768 . 7 1 1 A 96 96 VAL HA H 66 2.850 3.766 -0.916 1 1 776 . 7 1 1 A 96 96 VAL C C 66 174.400 174.650 -0.250 1 1 777 . 7 1 1 A 96 96 VAL CA C 66 65.200 61.842 3.358 1 1 778 . 7 1 1 A 96 96 VAL CB C 66 32.300 32.297 0.003 1 1 781 . 7 1 1 A 96 96 VAL N N 66 120.000 120.678 -0.678 1 1 782 . 7 1 1 A 97 97 GLU H H 67 7.290 8.509 -1.219 1 1 783 . 7 1 1 A 97 97 GLU HA H 67 4.380 4.517 -0.137 1 1 788 . 7 1 1 A 97 97 GLU C C 67 173.800 174.711 -0.911 1 1 789 . 7 1 1 A 97 97 GLU CA C 67 54.500 54.812 -0.312 1 1 790 . 7 1 1 A 97 97 GLU CB C 67 30.700 30.234 0.466 1 1 792 . 7 1 1 A 97 97 GLU N N 67 126.200 127.259 -1.059 1 1 793 . 7 1 1 A 98 98 PHE H H 68 8.350 8.999 -0.649 1 1 794 . 7 1 1 A 98 98 PHE HA H 68 5.400 5.323 0.077 1 1 802 . 7 1 1 A 98 98 PHE C C 68 176.200 176.015 0.185 1 1 803 . 7 1 1 A 98 98 PHE CA C 68 57.800 57.565 0.235 1 1 804 . 7 1 1 A 98 98 PHE CB C 68 41.100 39.803 1.297 1 1 810 . 7 1 1 A 98 98 PHE N N 68 124.500 126.846 -2.346 1 1 811 . 7 1 1 A 99 99 VAL H H 69 8.800 8.718 0.082 1 1 812 . 7 1 1 A 99 99 VAL HA H 69 4.720 4.942 -0.222 1 1 820 . 7 1 1 A 99 99 VAL C C 69 175.100 175.650 -0.550 1 1 821 . 7 1 1 A 99 99 VAL CA C 69 58.900 59.409 -0.509 1 1 822 . 7 1 1 A 99 99 VAL CB C 69 35.700 34.822 0.878 1 1 825 . 7 1 1 A 99 99 VAL N N 69 115.600 118.710 -3.110 1 1 826 . 7 1 1 A 100 100 LEU H H 70 8.510 8.580 -0.070 1 1 827 . 7 1 1 A 100 100 LEU HA H 70 4.460 4.308 0.152 1 1 837 . 7 1 1 A 100 100 LEU C C 70 176.500 178.085 -1.585 1 1 838 . 7 1 1 A 100 100 LEU CA C 70 55.800 55.291 0.509 1 1 839 . 7 1 1 A 100 100 LEU CB C 70 41.800 41.566 0.234 1 1 843 . 7 1 1 A 100 100 LEU N N 70 122.100 124.418 -2.318 1 1 12 . 8 1 1 A 32 32 GLU H H 2 8.370 8.472 -0.102 1 1 13 . 8 1 1 A 32 32 GLU HA H 2 4.280 4.439 -0.159 1 1 18 . 8 1 1 A 32 32 GLU C C 2 175.100 176.370 -1.270 1 1 19 . 8 1 1 A 32 32 GLU CA C 2 56.100 56.537 -0.437 1 1 20 . 8 1 1 A 32 32 GLU CB C 2 30.700 29.944 0.756 1 1 22 . 8 1 1 A 32 32 GLU N N 2 122.200 120.754 1.446 1 1 23 . 8 1 1 A 33 33 LEU H H 3 8.530 8.700 -0.170 1 1 24 . 8 1 1 A 33 33 LEU HA H 3 4.600 4.985 -0.385 1 1 34 . 8 1 1 A 33 33 LEU C C 3 175.700 176.462 -0.762 1 1 35 . 8 1 1 A 33 33 LEU CA C 3 53.700 53.586 0.114 1 1 36 . 8 1 1 A 33 33 LEU CB C 3 44.800 44.081 0.719 1 1 40 . 8 1 1 A 33 33 LEU N N 3 123.500 126.623 -3.123 1 1 41 . 8 1 1 A 34 34 HIS H H 4 8.420 8.863 -0.443 1 1 42 . 8 1 1 A 34 34 HIS HA H 4 4.820 5.383 -0.563 1 1 46 . 8 1 1 A 34 34 HIS C C 4 173.500 174.287 -0.787 1 1 47 . 8 1 1 A 34 34 HIS CA C 4 55.300 54.412 0.888 1 1 48 . 8 1 1 A 34 34 HIS CB C 4 32.300 33.236 -0.936 1 1 50 . 8 1 1 A 34 34 HIS N N 4 119.600 117.924 1.676 1 1 51 . 8 1 1 A 35 35 CYS H H 5 9.320 8.745 0.575 1 1 52 . 8 1 1 A 35 35 CYS HA H 5 4.310 4.591 -0.281 1 1 55 . 8 1 1 A 35 35 CYS CA C 5 57.300 56.407 0.893 1 1 56 . 8 1 1 A 35 35 CYS CB C 5 31.900 28.927 2.973 1 1 57 . 8 1 1 A 35 35 CYS N N 5 125.600 123.072 2.528 1 1 58 . 8 1 1 A 36 36 PRO HA H 6 4.460 4.345 0.115 1 1 65 . 8 1 1 A 36 36 PRO C C 6 177.000 177.926 -0.926 1 1 66 . 8 1 1 A 36 36 PRO CA C 6 64.200 64.541 -0.341 1 1 67 . 8 1 1 A 36 36 PRO CB C 6 32.300 31.908 0.392 1 1 70 . 8 1 1 A 37 37 GLN H H 7 9.280 8.383 0.897 1 1 71 . 8 1 1 A 37 37 GLN HA H 7 4.510 4.133 0.377 1 1 78 . 8 1 1 A 37 37 GLN C C 7 177.600 176.819 0.781 1 1 79 . 8 1 1 A 37 37 GLN CA C 7 57.400 58.714 -1.314 1 1 80 . 8 1 1 A 37 37 GLN CB C 7 29.900 29.266 0.634 1 1 83 . 8 1 1 A 37 37 GLN N N 7 119.800 117.114 2.686 1 1 85 . 8 1 1 A 38 38 CYS H H 8 8.770 7.804 0.966 1 1 86 . 8 1 1 A 38 38 CYS HA H 8 5.040 4.642 0.398 1 1 89 . 8 1 1 A 38 38 CYS C C 8 176.400 174.914 1.486 1 1 90 . 8 1 1 A 38 38 CYS CA C 8 59.200 58.393 0.807 1 1 91 . 8 1 1 A 38 38 CYS CB C 8 32.800 29.574 3.226 1 1 92 . 8 1 1 A 38 38 CYS N N 8 119.800 115.011 4.789 1 1 93 . 8 1 1 A 39 39 GLN H H 9 8.210 8.803 -0.593 1 1 94 . 8 1 1 A 39 39 GLN HA H 9 4.170 3.878 0.292 1 1 101 . 8 1 1 A 39 39 GLN C C 9 174.700 174.223 0.477 1 1 102 . 8 1 1 A 39 39 GLN CA C 9 59.100 57.106 1.994 1 1 103 . 8 1 1 A 39 39 GLN CB C 9 26.100 26.490 -0.390 1 1 106 . 8 1 1 A 39 39 GLN N N 9 116.200 115.779 0.421 1 1 108 . 8 1 1 A 40 40 HIS H H 10 8.670 7.780 0.890 1 1 109 . 8 1 1 A 40 40 HIS HA H 10 4.540 4.553 -0.013 1 1 113 . 8 1 1 A 40 40 HIS C C 10 175.200 174.518 0.682 1 1 114 . 8 1 1 A 40 40 HIS CA C 10 58.000 55.666 2.334 1 1 115 . 8 1 1 A 40 40 HIS CB C 10 31.200 32.077 -0.877 1 1 117 . 8 1 1 A 40 40 HIS N N 10 123.200 117.999 5.201 1 1 118 . 8 1 1 A 41 41 VAL H H 11 8.180 8.272 -0.092 1 1 119 . 8 1 1 A 41 41 VAL HA H 11 3.880 4.255 -0.375 1 1 127 . 8 1 1 A 41 41 VAL C C 11 176.300 174.871 1.429 1 1 128 . 8 1 1 A 41 41 VAL CA C 11 64.100 62.768 1.332 1 1 129 . 8 1 1 A 41 41 VAL CB C 11 32.100 32.781 -0.681 1 1 132 . 8 1 1 A 41 41 VAL N N 11 123.400 121.101 2.299 1 1 133 . 8 1 1 A 42 42 LEU H H 12 8.340 9.634 -1.294 1 1 134 . 8 1 1 A 42 42 LEU HA H 12 4.480 5.009 -0.529 1 1 144 . 8 1 1 A 42 42 LEU C C 12 176.700 174.771 1.929 1 1 145 . 8 1 1 A 42 42 LEU CA C 12 54.300 53.811 0.489 1 1 146 . 8 1 1 A 42 42 LEU CB C 12 43.800 42.164 1.636 1 1 150 . 8 1 1 A 42 42 LEU N N 12 126.600 129.975 -3.375 1 1 151 . 8 1 1 A 43 43 ASP H H 13 8.660 9.036 -0.376 1 1 152 . 8 1 1 A 43 43 ASP HA H 13 4.910 5.238 -0.328 1 1 155 . 8 1 1 A 43 43 ASP C C 13 175.700 175.144 0.556 1 1 156 . 8 1 1 A 43 43 ASP CA C 13 53.800 53.136 0.664 1 1 157 . 8 1 1 A 43 43 ASP CB C 13 42.400 43.144 -0.744 1 1 158 . 8 1 1 A 43 43 ASP N N 13 121.800 126.009 -4.209 1 1 159 . 8 1 1 A 44 44 GLN H H 14 8.740 8.879 -0.139 1 1 160 . 8 1 1 A 44 44 GLN HA H 14 4.800 4.524 0.276 1 1 167 . 8 1 1 A 44 44 GLN C C 14 175.000 175.697 -0.697 1 1 168 . 8 1 1 A 44 44 GLN CA C 14 55.700 54.534 1.166 1 1 169 . 8 1 1 A 44 44 GLN CB C 14 30.600 28.331 2.269 1 1 172 . 8 1 1 A 44 44 GLN N N 14 122.600 123.657 -1.057 1 1 174 . 8 1 1 A 45 45 ASP H H 15 8.460 8.989 -0.529 1 1 175 . 8 1 1 A 45 45 ASP HA H 15 4.640 4.518 0.122 1 1 178 . 8 1 1 A 45 45 ASP CA C 15 54.000 56.154 -2.154 1 1 179 . 8 1 1 A 45 45 ASP CB C 15 42.800 41.808 0.992 1 1 180 . 8 1 1 A 45 45 ASP N N 15 122.800 127.129 -4.329 1 1 181 . 8 1 1 A 46 46 ASN HA H 16 4.330 4.794 -0.464 1 1 186 . 8 1 1 A 46 46 ASN CA C 16 54.400 52.423 1.977 1 1 187 . 8 1 1 A 46 46 ASN CB C 16 38.500 38.357 0.143 1 1 189 . 8 1 1 A 47 47 GLY H H 17 8.360 8.486 -0.126 1 1 190 . 8 1 1 A 47 47 GLY HA2 H 17 2.960 3.571 -0.611 1 1 191 . 8 1 1 A 47 47 GLY HA3 H 17 3.270 3.596 -0.326 1 1 192 . 8 1 1 A 47 47 GLY C C 17 173.500 173.249 0.251 1 1 193 . 8 1 1 A 47 47 GLY CA C 17 45.500 45.465 0.035 1 1 194 . 8 1 1 A 47 47 GLY N N 17 106.800 106.616 0.184 1 1 195 . 8 1 1 A 48 48 HIS H H 18 7.940 7.301 0.639 1 1 196 . 8 1 1 A 48 48 HIS HA H 18 5.050 5.125 -0.075 1 1 201 . 8 1 1 A 48 48 HIS C C 18 173.400 173.838 -0.438 1 1 202 . 8 1 1 A 48 48 HIS CA C 18 54.700 54.476 0.224 1 1 203 . 8 1 1 A 48 48 HIS CB C 18 32.400 33.609 -1.209 1 1 205 . 8 1 1 A 48 48 HIS N N 18 119.100 117.456 1.644 1 1 206 . 8 1 1 A 49 49 ALA H H 19 8.940 8.908 0.032 1 1 207 . 8 1 1 A 49 49 ALA HA H 19 5.180 4.749 0.431 1 1 211 . 8 1 1 A 49 49 ALA C C 19 175.300 175.968 -0.668 1 1 212 . 8 1 1 A 49 49 ALA CA C 19 50.600 50.834 -0.234 1 1 213 . 8 1 1 A 49 49 ALA CB C 19 22.200 20.257 1.943 1 1 214 . 8 1 1 A 49 49 ALA N N 19 124.700 125.844 -1.144 1 1 215 . 8 1 1 A 50 50 ARG H H 20 8.540 8.945 -0.405 1 1 216 . 8 1 1 A 50 50 ARG HA H 20 5.180 4.886 0.294 1 1 223 . 8 1 1 A 50 50 ARG C C 20 174.400 175.348 -0.948 1 1 224 . 8 1 1 A 50 50 ARG CA C 20 54.200 54.742 -0.542 1 1 225 . 8 1 1 A 50 50 ARG CB C 20 34.200 31.783 2.417 1 1 228 . 8 1 1 A 50 50 ARG N N 20 120.000 124.235 -4.235 1 1 229 . 8 1 1 A 51 51 CYS H H 21 8.940 8.767 0.173 1 1 230 . 8 1 1 A 51 51 CYS HA H 21 4.660 4.540 0.120 1 1 233 . 8 1 1 A 51 51 CYS C C 21 178.000 173.907 4.093 1 1 234 . 8 1 1 A 51 51 CYS CA C 21 59.100 59.004 0.096 1 1 235 . 8 1 1 A 51 51 CYS CB C 21 31.700 28.093 3.607 1 1 236 . 8 1 1 A 51 51 CYS N N 21 127.700 126.644 1.056 1 1 237 . 8 1 1 A 52 52 ARG H H 22 9.320 8.715 0.605 1 1 238 . 8 1 1 A 52 52 ARG HA H 22 4.130 4.511 -0.381 1 1 245 . 8 1 1 A 52 52 ARG C C 22 176.400 176.405 -0.005 1 1 246 . 8 1 1 A 52 52 ARG CA C 22 57.900 55.510 2.390 1 1 247 . 8 1 1 A 52 52 ARG CB C 22 30.300 29.085 1.215 1 1 250 . 8 1 1 A 52 52 ARG N N 22 130.200 128.687 1.513 1 1 251 . 8 1 1 A 53 53 SER H H 23 8.720 8.255 0.465 1 1 252 . 8 1 1 A 53 53 SER HA H 23 4.360 4.501 -0.141 1 1 255 . 8 1 1 A 53 53 SER C C 23 176.000 174.398 1.602 1 1 256 . 8 1 1 A 53 53 SER CA C 23 59.900 58.808 1.092 1 1 257 . 8 1 1 A 53 53 SER CB C 23 62.900 64.190 -1.290 1 1 258 . 8 1 1 A 53 53 SER N N 23 116.800 116.267 0.533 1 1 259 . 8 1 1 A 54 54 CYS H H 24 9.290 8.020 1.270 1 1 260 . 8 1 1 A 54 54 CYS C C 24 177.200 175.878 1.322 1 1 261 . 8 1 1 A 54 54 CYS N N 24 121.000 117.680 3.320 1 1 262 . 8 1 1 A 55 55 GLY H H 25 7.630 7.809 -0.179 1 1 263 . 8 1 1 A 55 55 GLY HA2 H 25 3.810 3.956 -0.146 1 1 264 . 8 1 1 A 55 55 GLY HA3 H 25 4.220 3.961 0.259 1 1 265 . 8 1 1 A 55 55 GLY CA C 25 46.000 45.939 0.061 1 1 266 . 8 1 1 A 55 55 GLY N N 25 111.500 110.928 0.572 1 1 267 . 8 1 1 A 56 56 GLU HA H 26 4.290 4.312 -0.022 1 1 272 . 8 1 1 A 56 56 GLU C C 26 175.000 176.012 -1.012 1 1 273 . 8 1 1 A 56 56 GLU CA C 26 57.500 56.804 0.696 1 1 274 . 8 1 1 A 56 56 GLU CB C 26 30.300 30.474 -0.174 1 1 275 . 8 1 1 A 57 57 PHE H H 27 8.610 8.625 -0.015 1 1 276 . 8 1 1 A 57 57 PHE HA H 27 5.210 5.133 0.077 1 1 284 . 8 1 1 A 57 57 PHE C C 27 175.000 174.632 0.368 1 1 285 . 8 1 1 A 57 57 PHE CA C 27 57.100 56.069 1.031 1 1 286 . 8 1 1 A 57 57 PHE CB C 27 40.800 40.310 0.490 1 1 292 . 8 1 1 A 57 57 PHE N N 27 124.500 123.063 1.437 1 1 293 . 8 1 1 A 58 58 ILE H H 28 8.730 9.196 -0.466 1 1 294 . 8 1 1 A 58 58 ILE HA H 28 4.300 4.564 -0.264 1 1 304 . 8 1 1 A 58 58 ILE C C 28 174.600 175.470 -0.870 1 1 305 . 8 1 1 A 58 58 ILE CA C 28 59.700 60.220 -0.520 1 1 306 . 8 1 1 A 58 58 ILE CB C 28 41.700 38.956 2.744 1 1 310 . 8 1 1 A 58 58 ILE N N 28 126.100 126.420 -0.320 1 1 311 . 8 1 1 A 59 59 GLU H H 29 8.640 9.015 -0.375 1 1 312 . 8 1 1 A 59 59 GLU HA H 29 4.290 4.945 -0.655 1 1 317 . 8 1 1 A 59 59 GLU C C 29 175.600 175.931 -0.331 1 1 318 . 8 1 1 A 59 59 GLU CA C 29 56.400 55.505 0.895 1 1 319 . 8 1 1 A 59 59 GLU CB C 29 30.300 31.422 -1.122 1 1 321 . 8 1 1 A 59 59 GLU N N 29 127.100 127.404 -0.304 1 1 322 . 8 1 1 A 60 60 MET H H 30 8.410 9.016 -0.606 1 1 323 . 8 1 1 A 60 60 MET HA H 30 4.860 5.659 -0.799 1 1 331 . 8 1 1 A 60 60 MET C C 30 175.200 174.483 0.717 1 1 332 . 8 1 1 A 60 60 MET CA C 30 55.300 54.047 1.253 1 1 333 . 8 1 1 A 60 60 MET CB C 30 35.300 34.407 0.893 1 1 336 . 8 1 1 A 60 60 MET N N 30 123.800 119.936 3.864 1 1 337 . 8 1 1 A 61 61 LYS H H 31 9.180 9.293 -0.113 1 1 338 . 8 1 1 A 61 61 LYS HA H 31 4.650 4.763 -0.113 1 1 347 . 8 1 1 A 61 61 LYS C C 31 174.300 175.950 -1.650 1 1 348 . 8 1 1 A 61 61 LYS CA C 31 55.200 55.734 -0.534 1 1 349 . 8 1 1 A 61 61 LYS CB C 31 34.400 33.751 0.649 1 1 353 . 8 1 1 A 61 61 LYS N N 31 122.600 126.312 -3.712 1 1 354 . 8 1 1 A 62 62 ALA H H 32 8.350 8.563 -0.213 1 1 355 . 8 1 1 A 62 62 ALA HA H 32 4.210 4.494 -0.284 1 1 359 . 8 1 1 A 62 62 ALA C C 32 176.000 176.900 -0.900 1 1 360 . 8 1 1 A 62 62 ALA CA C 32 50.900 51.731 -0.831 1 1 361 . 8 1 1 A 62 62 ALA CB C 32 21.100 19.244 1.856 1 1 362 . 8 1 1 A 62 62 ALA N N 32 127.200 129.490 -2.290 1 1 363 . 8 1 1 A 63 63 LEU H H 33 9.180 8.956 0.224 1 1 364 . 8 1 1 A 63 63 LEU HA H 33 4.610 4.953 -0.343 1 1 374 . 8 1 1 A 63 63 LEU C C 33 175.000 175.412 -0.412 1 1 375 . 8 1 1 A 63 63 LEU CA C 33 52.800 53.315 -0.515 1 1 376 . 8 1 1 A 63 63 LEU CB C 33 44.200 44.957 -0.757 1 1 380 . 8 1 1 A 63 63 LEU N N 33 125.100 123.366 1.734 1 1 381 . 8 1 1 A 64 64 CYS H H 34 8.050 8.201 -0.151 1 1 382 . 8 1 1 A 64 64 CYS HA H 34 4.370 4.576 -0.206 1 1 385 . 8 1 1 A 64 64 CYS CA C 34 56.500 56.685 -0.185 1 1 386 . 8 1 1 A 64 64 CYS CB C 34 31.500 28.894 2.606 1 1 387 . 8 1 1 A 64 64 CYS N N 34 123.400 121.490 1.910 1 1 388 . 8 1 1 A 65 65 PRO HA H 35 4.240 4.490 -0.250 1 1 395 . 8 1 1 A 65 65 PRO C C 35 175.500 177.055 -1.555 1 1 396 . 8 1 1 A 65 65 PRO CA C 35 63.800 64.370 -0.570 1 1 397 . 8 1 1 A 65 65 PRO CB C 35 32.000 31.829 0.171 1 1 400 . 8 1 1 A 66 66 ASP H H 36 8.790 8.596 0.194 1 1 401 . 8 1 1 A 66 66 ASP HA H 36 4.520 4.291 0.229 1 1 404 . 8 1 1 A 66 66 ASP C C 36 176.600 176.997 -0.397 1 1 405 . 8 1 1 A 66 66 ASP CA C 36 56.300 55.967 0.333 1 1 406 . 8 1 1 A 66 66 ASP CB C 36 40.800 40.472 0.328 1 1 407 . 8 1 1 A 66 66 ASP N N 36 121.700 115.596 6.104 1 1 408 . 8 1 1 A 67 67 CYS H H 37 7.750 7.954 -0.204 1 1 409 . 8 1 1 A 67 67 CYS HA H 37 4.900 4.539 0.361 1 1 412 . 8 1 1 A 67 67 CYS C C 37 175.800 175.370 0.430 1 1 413 . 8 1 1 A 67 67 CYS CA C 37 58.200 58.239 -0.039 1 1 414 . 8 1 1 A 67 67 CYS CB C 37 32.800 29.502 3.298 1 1 415 . 8 1 1 A 67 67 CYS N N 37 116.000 116.729 -0.729 1 1 416 . 8 1 1 A 68 68 HIS H H 38 7.930 8.363 -0.433 1 1 417 . 8 1 1 A 68 68 HIS HA H 38 4.490 4.233 0.257 1 1 421 . 8 1 1 A 68 68 HIS C C 38 172.900 173.658 -0.758 1 1 422 . 8 1 1 A 68 68 HIS CA C 38 57.600 56.994 0.606 1 1 423 . 8 1 1 A 68 68 HIS CB C 38 26.600 28.410 -1.810 1 1 425 . 8 1 1 A 68 68 HIS N N 38 118.100 119.210 -1.110 1 1 426 . 8 1 1 A 69 69 GLN H H 39 7.650 7.921 -0.271 1 1 427 . 8 1 1 A 69 69 GLN HA H 39 4.830 4.742 0.088 1 1 434 . 8 1 1 A 69 69 GLN CA C 39 53.600 52.682 0.918 1 1 435 . 8 1 1 A 69 69 GLN CB C 39 28.500 29.443 -0.943 1 1 438 . 8 1 1 A 69 69 GLN N N 39 116.700 119.275 -2.575 1 1 440 . 8 1 1 A 70 70 PRO HA H 40 4.680 4.473 0.207 1 1 447 . 8 1 1 A 70 70 PRO C C 40 176.700 176.887 -0.187 1 1 448 . 8 1 1 A 70 70 PRO CA C 40 63.900 63.006 0.894 1 1 449 . 8 1 1 A 70 70 PRO CB C 40 32.200 32.174 0.026 1 1 452 . 8 1 1 A 71 71 LEU H H 41 8.240 8.448 -0.208 1 1 453 . 8 1 1 A 71 71 LEU HA H 41 4.550 4.835 -0.285 1 1 463 . 8 1 1 A 71 71 LEU C C 41 177.700 176.206 1.494 1 1 464 . 8 1 1 A 71 71 LEU CA C 41 54.600 53.718 0.882 1 1 465 . 8 1 1 A 71 71 LEU CB C 41 43.500 43.512 -0.012 1 1 469 . 8 1 1 A 71 71 LEU N N 41 124.600 122.056 2.544 1 1 470 . 8 1 1 A 72 72 GLN H H 42 9.240 9.073 0.167 1 1 471 . 8 1 1 A 72 72 GLN HA H 42 4.540 4.609 -0.069 1 1 478 . 8 1 1 A 72 72 GLN C C 42 175.000 174.725 0.275 1 1 479 . 8 1 1 A 72 72 GLN CA C 42 55.600 55.155 0.445 1 1 480 . 8 1 1 A 72 72 GLN CB C 42 29.700 29.726 -0.026 1 1 483 . 8 1 1 A 72 72 GLN N N 42 122.000 121.334 0.666 1 1 485 . 8 1 1 A 73 73 VAL H H 43 8.570 8.599 -0.029 1 1 486 . 8 1 1 A 73 73 VAL HA H 43 4.310 4.279 0.031 1 1 494 . 8 1 1 A 73 73 VAL C C 43 175.700 175.322 0.378 1 1 495 . 8 1 1 A 73 73 VAL CA C 43 62.300 63.048 -0.748 1 1 496 . 8 1 1 A 73 73 VAL CB C 43 32.100 31.190 0.910 1 1 499 . 8 1 1 A 73 73 VAL N N 43 126.600 127.306 -0.706 1 1 500 . 8 1 1 A 74 74 LEU H H 44 9.010 9.227 -0.217 1 1 501 . 8 1 1 A 74 74 LEU HA H 44 4.540 4.654 -0.114 1 1 511 . 8 1 1 A 74 74 LEU C C 44 175.700 175.047 0.653 1 1 512 . 8 1 1 A 74 74 LEU CA C 44 53.600 54.607 -1.007 1 1 513 . 8 1 1 A 74 74 LEU CB C 44 42.600 40.235 2.365 1 1 517 . 8 1 1 A 74 74 LEU N N 44 130.500 129.528 0.972 1 1 518 . 8 1 1 A 75 75 LYS H H 45 8.480 8.424 0.056 1 1 519 . 8 1 1 A 75 75 LYS HA H 45 4.880 4.552 0.328 1 1 528 . 8 1 1 A 75 75 LYS C C 45 175.700 176.601 -0.901 1 1 529 . 8 1 1 A 75 75 LYS CA C 45 55.800 55.192 0.608 1 1 530 . 8 1 1 A 75 75 LYS CB C 45 33.800 32.467 1.333 1 1 534 . 8 1 1 A 75 75 LYS N N 45 124.100 126.397 -2.297 1 1 535 . 8 1 1 A 76 76 ALA H H 46 8.250 8.150 0.100 1 1 536 . 8 1 1 A 76 76 ALA HA H 46 4.560 4.490 0.070 1 1 540 . 8 1 1 A 76 76 ALA CA C 46 52.100 51.457 0.643 1 1 541 . 8 1 1 A 76 76 ALA CB C 46 20.900 18.503 2.397 1 1 542 . 8 1 1 A 76 76 ALA N N 46 126.600 127.451 -0.851 1 1 543 . 8 1 1 A 77 77 CYS HA H 47 4.140 4.077 0.063 1 1 546 . 8 1 1 A 77 77 CYS CA C 47 59.900 61.731 -1.831 1 1 547 . 8 1 1 A 77 77 CYS CB C 47 25.900 25.434 0.466 1 1 548 . 8 1 1 A 78 78 GLY HA2 H 48 3.720 3.766 -0.046 1 1 549 . 8 1 1 A 78 78 GLY HA3 H 48 4.110 3.768 0.342 1 1 550 . 8 1 1 A 78 78 GLY C C 48 173.300 173.890 -0.590 1 1 551 . 8 1 1 A 78 78 GLY CA C 48 45.600 47.185 -1.585 1 1 552 . 8 1 1 A 79 79 ALA H H 49 7.830 7.870 -0.040 1 1 553 . 8 1 1 A 79 79 ALA HA H 49 4.660 4.919 -0.259 1 1 557 . 8 1 1 A 79 79 ALA C C 49 176.200 175.145 1.055 1 1 558 . 8 1 1 A 79 79 ALA CA C 49 51.300 50.664 0.636 1 1 559 . 8 1 1 A 79 79 ALA CB C 49 21.400 22.087 -0.687 1 1 560 . 8 1 1 A 79 79 ALA N N 49 124.100 120.458 3.642 1 1 561 . 8 1 1 A 80 80 VAL H H 50 8.090 8.865 -0.775 1 1 562 . 8 1 1 A 80 80 VAL HA H 50 4.630 4.923 -0.293 1 1 570 . 8 1 1 A 80 80 VAL C C 50 174.300 174.499 -0.199 1 1 571 . 8 1 1 A 80 80 VAL CA C 50 61.500 61.517 -0.017 1 1 572 . 8 1 1 A 80 80 VAL CB C 50 34.200 32.561 1.639 1 1 575 . 8 1 1 A 80 80 VAL N N 50 119.800 123.068 -3.268 1 1 576 . 8 1 1 A 81 81 ASP H H 51 8.550 9.122 -0.572 1 1 577 . 8 1 1 A 81 81 ASP HA H 51 5.080 5.170 -0.090 1 1 580 . 8 1 1 A 81 81 ASP C C 51 173.600 174.273 -0.673 1 1 581 . 8 1 1 A 81 81 ASP CA C 51 52.900 52.747 0.153 1 1 582 . 8 1 1 A 81 81 ASP CB C 51 45.500 44.203 1.297 1 1 583 . 8 1 1 A 81 81 ASP N N 51 125.500 127.502 -2.002 1 1 584 . 8 1 1 A 82 82 TYR H H 52 8.970 8.823 0.147 1 1 585 . 8 1 1 A 82 82 TYR HA H 52 5.140 5.478 -0.338 1 1 592 . 8 1 1 A 82 82 TYR C C 52 174.600 174.605 -0.005 1 1 593 . 8 1 1 A 82 82 TYR CA C 52 57.400 56.100 1.300 1 1 594 . 8 1 1 A 82 82 TYR CB C 52 41.200 39.565 1.635 1 1 599 . 8 1 1 A 82 82 TYR N N 52 118.700 119.700 -1.000 1 1 600 . 8 1 1 A 83 83 PHE H H 53 9.210 9.108 0.102 1 1 601 . 8 1 1 A 83 83 PHE HA H 53 5.080 5.335 -0.255 1 1 609 . 8 1 1 A 83 83 PHE C C 53 173.200 173.969 -0.769 1 1 610 . 8 1 1 A 83 83 PHE CA C 53 56.600 56.553 0.047 1 1 611 . 8 1 1 A 83 83 PHE CB C 53 44.400 42.147 2.253 1 1 617 . 8 1 1 A 83 83 PHE N N 53 123.300 125.873 -2.573 1 1 618 . 8 1 1 A 84 84 CYS H H 54 9.130 8.774 0.356 1 1 619 . 8 1 1 A 84 84 CYS HA H 54 4.820 4.463 0.357 1 1 622 . 8 1 1 A 84 84 CYS C C 54 175.900 173.219 2.681 1 1 623 . 8 1 1 A 84 84 CYS CA C 54 58.300 57.850 0.450 1 1 624 . 8 1 1 A 84 84 CYS CB C 54 29.700 27.026 2.674 1 1 625 . 8 1 1 A 84 84 CYS N N 54 131.000 127.126 3.874 1 1 626 . 8 1 1 A 85 85 GLN H H 55 9.500 8.447 1.053 1 1 627 . 8 1 1 A 85 85 GLN HA H 55 4.200 4.409 -0.209 1 1 634 . 8 1 1 A 85 85 GLN C C 55 174.700 175.612 -0.912 1 1 635 . 8 1 1 A 85 85 GLN CA C 55 56.700 55.713 0.987 1 1 636 . 8 1 1 A 85 85 GLN CB C 55 29.000 28.414 0.586 1 1 639 . 8 1 1 A 85 85 GLN N N 55 129.000 128.146 0.854 1 1 641 . 8 1 1 A 86 86 HIS H H 56 8.880 8.099 0.781 1 1 642 . 8 1 1 A 86 86 HIS HA H 56 4.600 4.707 -0.107 1 1 646 . 8 1 1 A 86 86 HIS C C 56 175.000 175.584 -0.584 1 1 647 . 8 1 1 A 86 86 HIS CA C 56 55.300 56.277 -0.977 1 1 648 . 8 1 1 A 86 86 HIS CB C 56 30.300 32.412 -2.112 1 1 650 . 8 1 1 A 86 86 HIS N N 56 122.500 125.013 -2.513 1 1 651 . 8 1 1 A 87 87 GLY H H 57 7.290 7.692 -0.402 1 1 652 . 8 1 1 A 87 87 GLY HA2 H 57 3.480 3.855 -0.375 1 1 653 . 8 1 1 A 87 87 GLY HA3 H 57 4.170 3.905 0.265 1 1 654 . 8 1 1 A 87 87 GLY C C 57 175.800 174.509 1.291 1 1 655 . 8 1 1 A 87 87 GLY CA C 57 45.100 45.453 -0.353 1 1 656 . 8 1 1 A 87 87 GLY N N 57 105.800 107.693 -1.893 1 1 657 . 8 1 1 A 88 88 HIS H H 58 7.490 7.625 -0.135 1 1 658 . 8 1 1 A 88 88 HIS HA H 58 4.680 4.678 0.002 1 1 663 . 8 1 1 A 88 88 HIS C C 58 174.200 175.659 -1.459 1 1 664 . 8 1 1 A 88 88 HIS CA C 58 59.900 56.071 3.829 1 1 665 . 8 1 1 A 88 88 HIS CB C 58 30.100 31.906 -1.806 1 1 668 . 8 1 1 A 88 88 HIS N N 58 116.400 116.493 -0.093 1 1 669 . 8 1 1 A 89 89 GLY H H 59 7.610 7.792 -0.182 1 1 670 . 8 1 1 A 89 89 GLY HA2 H 59 3.000 4.048 -1.048 1 1 671 . 8 1 1 A 89 89 GLY HA3 H 59 3.770 4.100 -0.330 1 1 672 . 8 1 1 A 89 89 GLY C C 59 173.100 173.201 -0.101 1 1 673 . 8 1 1 A 89 89 GLY CA C 59 45.700 45.319 0.381 1 1 674 . 8 1 1 A 89 89 GLY N N 59 108.000 107.221 0.779 1 1 675 . 8 1 1 A 90 90 LEU H H 60 8.430 8.394 0.036 1 1 676 . 8 1 1 A 90 90 LEU HA H 60 4.720 5.101 -0.381 1 1 686 . 8 1 1 A 90 90 LEU C C 60 176.900 176.227 0.673 1 1 687 . 8 1 1 A 90 90 LEU CA C 60 55.900 53.866 2.034 1 1 688 . 8 1 1 A 90 90 LEU CB C 60 42.400 43.480 -1.080 1 1 692 . 8 1 1 A 90 90 LEU N N 60 124.400 122.538 1.862 1 1 693 . 8 1 1 A 91 91 ILE H H 61 8.750 8.779 -0.029 1 1 694 . 8 1 1 A 91 91 ILE HA H 61 4.300 4.658 -0.358 1 1 704 . 8 1 1 A 91 91 ILE C C 61 175.700 175.744 -0.044 1 1 705 . 8 1 1 A 91 91 ILE CA C 61 57.300 60.141 -2.841 1 1 706 . 8 1 1 A 91 91 ILE CB C 61 37.900 40.623 -2.723 1 1 710 . 8 1 1 A 91 91 ILE N N 61 128.400 123.151 5.249 1 1 711 . 8 1 1 A 92 92 SER H H 62 8.460 8.618 -0.158 1 1 712 . 8 1 1 A 92 92 SER HA H 62 4.450 4.477 -0.027 1 1 715 . 8 1 1 A 92 92 SER C C 62 176.500 175.498 1.002 1 1 716 . 8 1 1 A 92 92 SER CA C 62 58.600 59.983 -1.383 1 1 717 . 8 1 1 A 92 92 SER CB C 62 63.700 63.550 0.150 1 1 718 . 8 1 1 A 92 92 SER N N 62 121.700 121.136 0.564 1 1 719 . 8 1 1 A 93 93 LYS H H 63 9.040 8.811 0.229 1 1 720 . 8 1 1 A 93 93 LYS HA H 63 3.880 4.083 -0.203 1 1 729 . 8 1 1 A 93 93 LYS C C 63 178.100 178.208 -0.108 1 1 730 . 8 1 1 A 93 93 LYS CA C 63 60.400 60.005 0.395 1 1 731 . 8 1 1 A 93 93 LYS CB C 63 32.300 32.311 -0.011 1 1 735 . 8 1 1 A 93 93 LYS N N 63 126.700 125.211 1.489 1 1 736 . 8 1 1 A 94 94 LYS H H 64 8.040 8.513 -0.473 1 1 737 . 8 1 1 A 94 94 LYS HA H 64 4.220 4.377 -0.157 1 1 746 . 8 1 1 A 94 94 LYS C C 64 176.900 176.960 -0.060 1 1 747 . 8 1 1 A 94 94 LYS CA C 64 57.900 57.316 0.584 1 1 748 . 8 1 1 A 94 94 LYS CB C 64 32.400 32.275 0.125 1 1 752 . 8 1 1 A 94 94 LYS N N 64 114.800 116.486 -1.686 1 1 753 . 8 1 1 A 95 95 ARG H H 65 7.990 8.364 -0.374 1 1 754 . 8 1 1 A 95 95 ARG HA H 65 4.350 4.505 -0.155 1 1 761 . 8 1 1 A 95 95 ARG C C 65 176.100 176.309 -0.209 1 1 762 . 8 1 1 A 95 95 ARG CA C 65 56.000 55.913 0.087 1 1 763 . 8 1 1 A 95 95 ARG CB C 65 32.400 31.186 1.214 1 1 766 . 8 1 1 A 95 95 ARG N N 65 116.500 118.988 -2.488 1 1 767 . 8 1 1 A 96 96 VAL H H 66 6.820 6.715 0.105 1 1 768 . 8 1 1 A 96 96 VAL HA H 66 2.850 3.742 -0.892 1 1 776 . 8 1 1 A 96 96 VAL C C 66 174.400 175.349 -0.949 1 1 777 . 8 1 1 A 96 96 VAL CA C 66 65.200 63.033 2.167 1 1 778 . 8 1 1 A 96 96 VAL CB C 66 32.300 31.478 0.822 1 1 781 . 8 1 1 A 96 96 VAL N N 66 120.000 120.580 -0.580 1 1 782 . 8 1 1 A 97 97 GLU H H 67 7.290 8.313 -1.023 1 1 783 . 8 1 1 A 97 97 GLU HA H 67 4.380 4.411 -0.031 1 1 788 . 8 1 1 A 97 97 GLU C C 67 173.800 175.089 -1.289 1 1 789 . 8 1 1 A 97 97 GLU CA C 67 54.500 55.776 -1.276 1 1 790 . 8 1 1 A 97 97 GLU CB C 67 30.700 30.024 0.676 1 1 792 . 8 1 1 A 97 97 GLU N N 67 126.200 126.917 -0.717 1 1 793 . 8 1 1 A 98 98 PHE H H 68 8.350 8.847 -0.497 1 1 794 . 8 1 1 A 98 98 PHE HA H 68 5.400 5.236 0.164 1 1 802 . 8 1 1 A 98 98 PHE C C 68 176.200 176.260 -0.060 1 1 803 . 8 1 1 A 98 98 PHE CA C 68 57.800 57.021 0.779 1 1 804 . 8 1 1 A 98 98 PHE CB C 68 41.100 39.914 1.186 1 1 810 . 8 1 1 A 98 98 PHE N N 68 124.500 127.095 -2.595 1 1 811 . 8 1 1 A 99 99 VAL H H 69 8.800 8.697 0.103 1 1 812 . 8 1 1 A 99 99 VAL HA H 69 4.720 4.938 -0.218 1 1 820 . 8 1 1 A 99 99 VAL C C 69 175.100 175.898 -0.798 1 1 821 . 8 1 1 A 99 99 VAL CA C 69 58.900 60.252 -1.352 1 1 822 . 8 1 1 A 99 99 VAL CB C 69 35.700 33.829 1.871 1 1 825 . 8 1 1 A 99 99 VAL N N 69 115.600 118.884 -3.284 1 1 826 . 8 1 1 A 100 100 LEU H H 70 8.510 8.613 -0.103 1 1 827 . 8 1 1 A 100 100 LEU HA H 70 4.460 4.319 0.141 1 1 837 . 8 1 1 A 100 100 LEU C C 70 176.500 177.161 -0.661 1 1 838 . 8 1 1 A 100 100 LEU CA C 70 55.800 55.354 0.446 1 1 839 . 8 1 1 A 100 100 LEU CB C 70 41.800 40.947 0.853 1 1 843 . 8 1 1 A 100 100 LEU N N 70 122.100 124.498 -2.398 1 1 12 . 9 1 1 A 32 32 GLU H H 2 8.370 9.115 -0.745 1 1 13 . 9 1 1 A 32 32 GLU HA H 2 4.280 5.035 -0.755 1 1 18 . 9 1 1 A 32 32 GLU C C 2 175.100 174.595 0.505 1 1 19 . 9 1 1 A 32 32 GLU CA C 2 56.100 55.259 0.841 1 1 20 . 9 1 1 A 32 32 GLU CB C 2 30.700 31.546 -0.846 1 1 22 . 9 1 1 A 32 32 GLU N N 2 122.200 123.984 -1.784 1 1 23 . 9 1 1 A 33 33 LEU H H 3 8.530 8.720 -0.190 1 1 24 . 9 1 1 A 33 33 LEU HA H 3 4.600 4.823 -0.223 1 1 34 . 9 1 1 A 33 33 LEU C C 3 175.700 175.353 0.347 1 1 35 . 9 1 1 A 33 33 LEU CA C 3 53.700 53.823 -0.123 1 1 36 . 9 1 1 A 33 33 LEU CB C 3 44.800 43.288 1.512 1 1 40 . 9 1 1 A 33 33 LEU N N 3 123.500 126.810 -3.310 1 1 41 . 9 1 1 A 34 34 HIS H H 4 8.420 8.949 -0.529 1 1 42 . 9 1 1 A 34 34 HIS HA H 4 4.820 5.143 -0.323 1 1 46 . 9 1 1 A 34 34 HIS C C 4 173.500 174.773 -1.273 1 1 47 . 9 1 1 A 34 34 HIS CA C 4 55.300 54.387 0.913 1 1 48 . 9 1 1 A 34 34 HIS CB C 4 32.300 34.007 -1.707 1 1 50 . 9 1 1 A 34 34 HIS N N 4 119.600 122.336 -2.736 1 1 51 . 9 1 1 A 35 35 CYS H H 5 9.320 8.876 0.444 1 1 52 . 9 1 1 A 35 35 CYS HA H 5 4.310 4.631 -0.321 1 1 55 . 9 1 1 A 35 35 CYS CA C 5 57.300 58.562 -1.262 1 1 56 . 9 1 1 A 35 35 CYS CB C 5 31.900 26.908 4.992 1 1 57 . 9 1 1 A 35 35 CYS N N 5 125.600 121.654 3.946 1 1 58 . 9 1 1 A 36 36 PRO HA H 6 4.460 4.528 -0.068 1 1 65 . 9 1 1 A 36 36 PRO C C 6 177.000 177.232 -0.232 1 1 66 . 9 1 1 A 36 36 PRO CA C 6 64.200 63.967 0.233 1 1 67 . 9 1 1 A 36 36 PRO CB C 6 32.300 32.502 -0.202 1 1 70 . 9 1 1 A 37 37 GLN H H 7 9.280 8.262 1.018 1 1 71 . 9 1 1 A 37 37 GLN HA H 7 4.510 4.639 -0.129 1 1 78 . 9 1 1 A 37 37 GLN C C 7 177.600 175.404 2.196 1 1 79 . 9 1 1 A 37 37 GLN CA C 7 57.400 57.363 0.037 1 1 80 . 9 1 1 A 37 37 GLN CB C 7 29.900 30.542 -0.642 1 1 83 . 9 1 1 A 37 37 GLN N N 7 119.800 118.029 1.771 1 1 85 . 9 1 1 A 38 38 CYS H H 8 8.770 8.087 0.683 1 1 86 . 9 1 1 A 38 38 CYS HA H 8 5.040 4.586 0.454 1 1 89 . 9 1 1 A 38 38 CYS C C 8 176.400 174.840 1.560 1 1 90 . 9 1 1 A 38 38 CYS CA C 8 59.200 58.265 0.935 1 1 91 . 9 1 1 A 38 38 CYS CB C 8 32.800 27.028 5.772 1 1 92 . 9 1 1 A 38 38 CYS N N 8 119.800 116.271 3.529 1 1 93 . 9 1 1 A 39 39 GLN H H 9 8.210 7.796 0.414 1 1 94 . 9 1 1 A 39 39 GLN HA H 9 4.170 4.216 -0.046 1 1 101 . 9 1 1 A 39 39 GLN C C 9 174.700 175.836 -1.136 1 1 102 . 9 1 1 A 39 39 GLN CA C 9 59.100 56.874 2.226 1 1 103 . 9 1 1 A 39 39 GLN CB C 9 26.100 29.057 -2.957 1 1 106 . 9 1 1 A 39 39 GLN N N 9 116.200 124.760 -8.560 1 1 108 . 9 1 1 A 40 40 HIS H H 10 8.670 8.824 -0.154 1 1 109 . 9 1 1 A 40 40 HIS HA H 10 4.540 4.819 -0.279 1 1 113 . 9 1 1 A 40 40 HIS C C 10 175.200 174.153 1.047 1 1 114 . 9 1 1 A 40 40 HIS CA C 10 58.000 56.949 1.051 1 1 115 . 9 1 1 A 40 40 HIS CB C 10 31.200 31.152 0.048 1 1 117 . 9 1 1 A 40 40 HIS N N 10 123.200 123.982 -0.782 1 1 118 . 9 1 1 A 41 41 VAL H H 11 8.180 7.616 0.564 1 1 119 . 9 1 1 A 41 41 VAL HA H 11 3.880 4.742 -0.862 1 1 127 . 9 1 1 A 41 41 VAL C C 11 176.300 173.599 2.701 1 1 128 . 9 1 1 A 41 41 VAL CA C 11 64.100 60.634 3.466 1 1 129 . 9 1 1 A 41 41 VAL CB C 11 32.100 34.454 -2.354 1 1 132 . 9 1 1 A 41 41 VAL N N 11 123.400 117.335 6.065 1 1 133 . 9 1 1 A 42 42 LEU H H 12 8.340 8.528 -0.188 1 1 134 . 9 1 1 A 42 42 LEU HA H 12 4.480 4.848 -0.368 1 1 144 . 9 1 1 A 42 42 LEU C C 12 176.700 174.609 2.091 1 1 145 . 9 1 1 A 42 42 LEU CA C 12 54.300 53.862 0.438 1 1 146 . 9 1 1 A 42 42 LEU CB C 12 43.800 41.964 1.836 1 1 150 . 9 1 1 A 42 42 LEU N N 12 126.600 128.243 -1.643 1 1 151 . 9 1 1 A 43 43 ASP H H 13 8.660 8.873 -0.213 1 1 152 . 9 1 1 A 43 43 ASP HA H 13 4.910 4.976 -0.066 1 1 155 . 9 1 1 A 43 43 ASP C C 13 175.700 174.997 0.703 1 1 156 . 9 1 1 A 43 43 ASP CA C 13 53.800 52.784 1.016 1 1 157 . 9 1 1 A 43 43 ASP CB C 13 42.400 41.199 1.201 1 1 158 . 9 1 1 A 43 43 ASP N N 13 121.800 125.912 -4.112 1 1 159 . 9 1 1 A 44 44 GLN H H 14 8.740 8.528 0.212 1 1 160 . 9 1 1 A 44 44 GLN HA H 14 4.800 4.202 0.598 1 1 167 . 9 1 1 A 44 44 GLN C C 14 175.000 175.775 -0.775 1 1 168 . 9 1 1 A 44 44 GLN CA C 14 55.700 56.285 -0.585 1 1 169 . 9 1 1 A 44 44 GLN CB C 14 30.600 29.117 1.483 1 1 172 . 9 1 1 A 44 44 GLN N N 14 122.600 123.966 -1.366 1 1 174 . 9 1 1 A 45 45 ASP H H 15 8.460 8.919 -0.459 1 1 175 . 9 1 1 A 45 45 ASP HA H 15 4.640 4.625 0.015 1 1 178 . 9 1 1 A 45 45 ASP CA C 15 54.000 55.763 -1.763 1 1 179 . 9 1 1 A 45 45 ASP CB C 15 42.800 40.825 1.975 1 1 180 . 9 1 1 A 45 45 ASP N N 15 122.800 120.367 2.433 1 1 181 . 9 1 1 A 46 46 ASN HA H 16 4.330 4.927 -0.597 1 1 186 . 9 1 1 A 46 46 ASN CA C 16 54.400 52.320 2.080 1 1 187 . 9 1 1 A 46 46 ASN CB C 16 38.500 40.489 -1.989 1 1 189 . 9 1 1 A 47 47 GLY H H 17 8.360 8.829 -0.469 1 1 190 . 9 1 1 A 47 47 GLY HA2 H 17 2.960 4.128 -1.168 1 1 191 . 9 1 1 A 47 47 GLY HA3 H 17 3.270 4.153 -0.883 1 1 192 . 9 1 1 A 47 47 GLY C C 17 173.500 173.840 -0.340 1 1 193 . 9 1 1 A 47 47 GLY CA C 17 45.500 45.454 0.046 1 1 194 . 9 1 1 A 47 47 GLY N N 17 106.800 114.528 -7.728 1 1 195 . 9 1 1 A 48 48 HIS H H 18 7.940 7.633 0.307 1 1 196 . 9 1 1 A 48 48 HIS HA H 18 5.050 5.237 -0.187 1 1 201 . 9 1 1 A 48 48 HIS C C 18 173.400 173.350 0.050 1 1 202 . 9 1 1 A 48 48 HIS CA C 18 54.700 53.919 0.781 1 1 203 . 9 1 1 A 48 48 HIS CB C 18 32.400 32.892 -0.492 1 1 205 . 9 1 1 A 48 48 HIS N N 18 119.100 115.744 3.356 1 1 206 . 9 1 1 A 49 49 ALA H H 19 8.940 9.149 -0.209 1 1 207 . 9 1 1 A 49 49 ALA HA H 19 5.180 4.771 0.409 1 1 211 . 9 1 1 A 49 49 ALA C C 19 175.300 175.986 -0.686 1 1 212 . 9 1 1 A 49 49 ALA CA C 19 50.600 50.497 0.103 1 1 213 . 9 1 1 A 49 49 ALA CB C 19 22.200 20.494 1.706 1 1 214 . 9 1 1 A 49 49 ALA N N 19 124.700 122.180 2.520 1 1 215 . 9 1 1 A 50 50 ARG H H 20 8.540 8.840 -0.300 1 1 216 . 9 1 1 A 50 50 ARG HA H 20 5.180 4.679 0.501 1 1 223 . 9 1 1 A 50 50 ARG C C 20 174.400 175.060 -0.660 1 1 224 . 9 1 1 A 50 50 ARG CA C 20 54.200 54.768 -0.568 1 1 225 . 9 1 1 A 50 50 ARG CB C 20 34.200 31.247 2.953 1 1 228 . 9 1 1 A 50 50 ARG N N 20 120.000 124.522 -4.522 1 1 229 . 9 1 1 A 51 51 CYS H H 21 8.940 8.297 0.643 1 1 230 . 9 1 1 A 51 51 CYS HA H 21 4.660 4.675 -0.015 1 1 233 . 9 1 1 A 51 51 CYS C C 21 178.000 174.084 3.916 1 1 234 . 9 1 1 A 51 51 CYS CA C 21 59.100 59.475 -0.375 1 1 235 . 9 1 1 A 51 51 CYS CB C 21 31.700 27.684 4.016 1 1 236 . 9 1 1 A 51 51 CYS N N 21 127.700 125.333 2.367 1 1 237 . 9 1 1 A 52 52 ARG H H 22 9.320 8.263 1.057 1 1 238 . 9 1 1 A 52 52 ARG HA H 22 4.130 3.817 0.313 1 1 245 . 9 1 1 A 52 52 ARG C C 22 176.400 176.600 -0.200 1 1 246 . 9 1 1 A 52 52 ARG CA C 22 57.900 58.133 -0.233 1 1 247 . 9 1 1 A 52 52 ARG CB C 22 30.300 29.900 0.400 1 1 250 . 9 1 1 A 52 52 ARG N N 22 130.200 126.618 3.582 1 1 251 . 9 1 1 A 53 53 SER H H 23 8.720 8.685 0.035 1 1 252 . 9 1 1 A 53 53 SER HA H 23 4.360 3.970 0.390 1 1 255 . 9 1 1 A 53 53 SER C C 23 176.000 174.610 1.390 1 1 256 . 9 1 1 A 53 53 SER CA C 23 59.900 60.699 -0.799 1 1 257 . 9 1 1 A 53 53 SER CB C 23 62.900 60.828 2.072 1 1 258 . 9 1 1 A 53 53 SER N N 23 116.800 116.687 0.113 1 1 259 . 9 1 1 A 54 54 CYS H H 24 9.290 7.999 1.291 1 1 260 . 9 1 1 A 54 54 CYS C C 24 177.200 175.848 1.352 1 1 261 . 9 1 1 A 54 54 CYS N N 24 121.000 116.455 4.545 1 1 262 . 9 1 1 A 55 55 GLY H H 25 7.630 7.653 -0.023 1 1 263 . 9 1 1 A 55 55 GLY HA2 H 25 3.810 3.870 -0.060 1 1 264 . 9 1 1 A 55 55 GLY HA3 H 25 4.220 3.938 0.282 1 1 265 . 9 1 1 A 55 55 GLY CA C 25 46.000 45.075 0.925 1 1 266 . 9 1 1 A 55 55 GLY N N 25 111.500 109.981 1.519 1 1 267 . 9 1 1 A 56 56 GLU HA H 26 4.290 4.279 0.011 1 1 272 . 9 1 1 A 56 56 GLU C C 26 175.000 175.921 -0.921 1 1 273 . 9 1 1 A 56 56 GLU CA C 26 57.500 57.328 0.172 1 1 274 . 9 1 1 A 56 56 GLU CB C 26 30.300 30.323 -0.023 1 1 275 . 9 1 1 A 57 57 PHE H H 27 8.610 9.011 -0.401 1 1 276 . 9 1 1 A 57 57 PHE HA H 27 5.210 5.012 0.198 1 1 284 . 9 1 1 A 57 57 PHE C C 27 175.000 174.898 0.102 1 1 285 . 9 1 1 A 57 57 PHE CA C 27 57.100 57.004 0.096 1 1 286 . 9 1 1 A 57 57 PHE CB C 27 40.800 38.307 2.493 1 1 292 . 9 1 1 A 57 57 PHE N N 27 124.500 122.566 1.934 1 1 293 . 9 1 1 A 58 58 ILE H H 28 8.730 9.070 -0.340 1 1 294 . 9 1 1 A 58 58 ILE HA H 28 4.300 4.837 -0.537 1 1 304 . 9 1 1 A 58 58 ILE C C 28 174.600 175.450 -0.850 1 1 305 . 9 1 1 A 58 58 ILE CA C 28 59.700 60.412 -0.712 1 1 306 . 9 1 1 A 58 58 ILE CB C 28 41.700 39.783 1.917 1 1 310 . 9 1 1 A 58 58 ILE N N 28 126.100 125.438 0.662 1 1 311 . 9 1 1 A 59 59 GLU H H 29 8.640 8.630 0.010 1 1 312 . 9 1 1 A 59 59 GLU HA H 29 4.290 5.100 -0.810 1 1 317 . 9 1 1 A 59 59 GLU C C 29 175.600 175.430 0.170 1 1 318 . 9 1 1 A 59 59 GLU CA C 29 56.400 54.827 1.573 1 1 319 . 9 1 1 A 59 59 GLU CB C 29 30.300 32.467 -2.167 1 1 321 . 9 1 1 A 59 59 GLU N N 29 127.100 125.415 1.685 1 1 322 . 9 1 1 A 60 60 MET H H 30 8.410 8.960 -0.550 1 1 323 . 9 1 1 A 60 60 MET HA H 30 4.860 5.357 -0.497 1 1 331 . 9 1 1 A 60 60 MET C C 30 175.200 174.893 0.307 1 1 332 . 9 1 1 A 60 60 MET CA C 30 55.300 54.079 1.221 1 1 333 . 9 1 1 A 60 60 MET CB C 30 35.300 35.917 -0.617 1 1 336 . 9 1 1 A 60 60 MET N N 30 123.800 121.738 2.062 1 1 337 . 9 1 1 A 61 61 LYS H H 31 9.180 9.456 -0.276 1 1 338 . 9 1 1 A 61 61 LYS HA H 31 4.650 5.022 -0.372 1 1 347 . 9 1 1 A 61 61 LYS C C 31 174.300 175.036 -0.736 1 1 348 . 9 1 1 A 61 61 LYS CA C 31 55.200 54.781 0.419 1 1 349 . 9 1 1 A 61 61 LYS CB C 31 34.400 35.015 -0.615 1 1 353 . 9 1 1 A 61 61 LYS N N 31 122.600 124.582 -1.982 1 1 354 . 9 1 1 A 62 62 ALA H H 32 8.350 8.960 -0.610 1 1 355 . 9 1 1 A 62 62 ALA HA H 32 4.210 4.577 -0.367 1 1 359 . 9 1 1 A 62 62 ALA C C 32 176.000 176.679 -0.679 1 1 360 . 9 1 1 A 62 62 ALA CA C 32 50.900 51.171 -0.271 1 1 361 . 9 1 1 A 62 62 ALA CB C 32 21.100 19.823 1.277 1 1 362 . 9 1 1 A 62 62 ALA N N 32 127.200 129.984 -2.784 1 1 363 . 9 1 1 A 63 63 LEU H H 33 9.180 8.739 0.441 1 1 364 . 9 1 1 A 63 63 LEU HA H 33 4.610 5.025 -0.415 1 1 374 . 9 1 1 A 63 63 LEU C C 33 175.000 175.662 -0.662 1 1 375 . 9 1 1 A 63 63 LEU CA C 33 52.800 53.344 -0.544 1 1 376 . 9 1 1 A 63 63 LEU CB C 33 44.200 45.288 -1.088 1 1 380 . 9 1 1 A 63 63 LEU N N 33 125.100 123.834 1.266 1 1 381 . 9 1 1 A 64 64 CYS H H 34 8.050 8.453 -0.403 1 1 382 . 9 1 1 A 64 64 CYS HA H 34 4.370 4.481 -0.111 1 1 385 . 9 1 1 A 64 64 CYS CA C 34 56.500 57.194 -0.694 1 1 386 . 9 1 1 A 64 64 CYS CB C 34 31.500 28.466 3.034 1 1 387 . 9 1 1 A 64 64 CYS N N 34 123.400 121.948 1.452 1 1 388 . 9 1 1 A 65 65 PRO HA H 35 4.240 4.162 0.078 1 1 395 . 9 1 1 A 65 65 PRO C C 35 175.500 177.798 -2.298 1 1 396 . 9 1 1 A 65 65 PRO CA C 35 63.800 65.005 -1.205 1 1 397 . 9 1 1 A 65 65 PRO CB C 35 32.000 31.696 0.304 1 1 400 . 9 1 1 A 66 66 ASP H H 36 8.790 8.610 0.180 1 1 401 . 9 1 1 A 66 66 ASP HA H 36 4.520 4.240 0.280 1 1 404 . 9 1 1 A 66 66 ASP C C 36 176.600 176.847 -0.247 1 1 405 . 9 1 1 A 66 66 ASP CA C 36 56.300 56.109 0.191 1 1 406 . 9 1 1 A 66 66 ASP CB C 36 40.800 39.842 0.958 1 1 407 . 9 1 1 A 66 66 ASP N N 36 121.700 115.169 6.531 1 1 408 . 9 1 1 A 67 67 CYS H H 37 7.750 7.379 0.371 1 1 409 . 9 1 1 A 67 67 CYS HA H 37 4.900 4.496 0.404 1 1 412 . 9 1 1 A 67 67 CYS C C 37 175.800 175.240 0.560 1 1 413 . 9 1 1 A 67 67 CYS CA C 37 58.200 58.379 -0.179 1 1 414 . 9 1 1 A 67 67 CYS CB C 37 32.800 29.830 2.970 1 1 415 . 9 1 1 A 67 67 CYS N N 37 116.000 116.769 -0.769 1 1 416 . 9 1 1 A 68 68 HIS H H 38 7.930 8.519 -0.589 1 1 417 . 9 1 1 A 68 68 HIS HA H 38 4.490 4.304 0.186 1 1 421 . 9 1 1 A 68 68 HIS C C 38 172.900 174.295 -1.395 1 1 422 . 9 1 1 A 68 68 HIS CA C 38 57.600 57.110 0.490 1 1 423 . 9 1 1 A 68 68 HIS CB C 38 26.600 26.547 0.053 1 1 425 . 9 1 1 A 68 68 HIS N N 38 118.100 115.367 2.733 1 1 426 . 9 1 1 A 69 69 GLN H H 39 7.650 7.968 -0.318 1 1 427 . 9 1 1 A 69 69 GLN HA H 39 4.830 4.473 0.357 1 1 434 . 9 1 1 A 69 69 GLN CA C 39 53.600 54.127 -0.527 1 1 435 . 9 1 1 A 69 69 GLN CB C 39 28.500 28.603 -0.103 1 1 438 . 9 1 1 A 69 69 GLN N N 39 116.700 118.861 -2.161 1 1 440 . 9 1 1 A 70 70 PRO HA H 40 4.680 4.420 0.260 1 1 447 . 9 1 1 A 70 70 PRO C C 40 176.700 177.033 -0.333 1 1 448 . 9 1 1 A 70 70 PRO CA C 40 63.900 63.295 0.605 1 1 449 . 9 1 1 A 70 70 PRO CB C 40 32.200 31.735 0.465 1 1 452 . 9 1 1 A 71 71 LEU H H 41 8.240 8.288 -0.048 1 1 453 . 9 1 1 A 71 71 LEU HA H 41 4.550 4.513 0.037 1 1 463 . 9 1 1 A 71 71 LEU C C 41 177.700 177.116 0.584 1 1 464 . 9 1 1 A 71 71 LEU CA C 41 54.600 55.106 -0.506 1 1 465 . 9 1 1 A 71 71 LEU CB C 41 43.500 42.785 0.715 1 1 469 . 9 1 1 A 71 71 LEU N N 41 124.600 123.988 0.612 1 1 470 . 9 1 1 A 72 72 GLN H H 42 9.240 8.936 0.304 1 1 471 . 9 1 1 A 72 72 GLN HA H 42 4.540 4.664 -0.124 1 1 478 . 9 1 1 A 72 72 GLN C C 42 175.000 175.347 -0.347 1 1 479 . 9 1 1 A 72 72 GLN CA C 42 55.600 55.669 -0.069 1 1 480 . 9 1 1 A 72 72 GLN CB C 42 29.700 29.598 0.102 1 1 483 . 9 1 1 A 72 72 GLN N N 42 122.000 124.093 -2.093 1 1 485 . 9 1 1 A 73 73 VAL H H 43 8.570 8.665 -0.095 1 1 486 . 9 1 1 A 73 73 VAL HA H 43 4.310 4.125 0.185 1 1 494 . 9 1 1 A 73 73 VAL C C 43 175.700 175.441 0.259 1 1 495 . 9 1 1 A 73 73 VAL CA C 43 62.300 62.987 -0.687 1 1 496 . 9 1 1 A 73 73 VAL CB C 43 32.100 30.983 1.117 1 1 499 . 9 1 1 A 73 73 VAL N N 43 126.600 127.261 -0.661 1 1 500 . 9 1 1 A 74 74 LEU H H 44 9.010 9.089 -0.079 1 1 501 . 9 1 1 A 74 74 LEU HA H 44 4.540 4.612 -0.072 1 1 511 . 9 1 1 A 74 74 LEU C C 44 175.700 176.236 -0.536 1 1 512 . 9 1 1 A 74 74 LEU CA C 44 53.600 54.325 -0.725 1 1 513 . 9 1 1 A 74 74 LEU CB C 44 42.600 41.757 0.843 1 1 517 . 9 1 1 A 74 74 LEU N N 44 130.500 129.357 1.143 1 1 518 . 9 1 1 A 75 75 LYS H H 45 8.480 8.866 -0.386 1 1 519 . 9 1 1 A 75 75 LYS HA H 45 4.880 4.873 0.007 1 1 528 . 9 1 1 A 75 75 LYS C C 45 175.700 175.093 0.607 1 1 529 . 9 1 1 A 75 75 LYS CA C 45 55.800 54.969 0.831 1 1 530 . 9 1 1 A 75 75 LYS CB C 45 33.800 32.085 1.715 1 1 534 . 9 1 1 A 75 75 LYS N N 45 124.100 125.356 -1.256 1 1 535 . 9 1 1 A 76 76 ALA H H 46 8.250 8.899 -0.649 1 1 536 . 9 1 1 A 76 76 ALA HA H 46 4.560 4.544 0.016 1 1 540 . 9 1 1 A 76 76 ALA CA C 46 52.100 51.066 1.034 1 1 541 . 9 1 1 A 76 76 ALA CB C 46 20.900 19.400 1.500 1 1 542 . 9 1 1 A 76 76 ALA N N 46 126.600 128.548 -1.948 1 1 543 . 9 1 1 A 77 77 CYS HA H 47 4.140 4.310 -0.170 1 1 546 . 9 1 1 A 77 77 CYS CA C 47 59.900 61.040 -1.140 1 1 547 . 9 1 1 A 77 77 CYS CB C 47 25.900 27.465 -1.565 1 1 548 . 9 1 1 A 78 78 GLY HA2 H 48 3.720 4.066 -0.346 1 1 549 . 9 1 1 A 78 78 GLY HA3 H 48 4.110 4.069 0.041 1 1 550 . 9 1 1 A 78 78 GLY C C 48 173.300 173.453 -0.153 1 1 551 . 9 1 1 A 78 78 GLY CA C 48 45.600 45.430 0.170 1 1 552 . 9 1 1 A 79 79 ALA H H 49 7.830 7.702 0.128 1 1 553 . 9 1 1 A 79 79 ALA HA H 49 4.660 4.662 -0.002 1 1 557 . 9 1 1 A 79 79 ALA C C 49 176.200 175.768 0.432 1 1 558 . 9 1 1 A 79 79 ALA CA C 49 51.300 50.137 1.163 1 1 559 . 9 1 1 A 79 79 ALA CB C 49 21.400 22.233 -0.833 1 1 560 . 9 1 1 A 79 79 ALA N N 49 124.100 122.280 1.820 1 1 561 . 9 1 1 A 80 80 VAL H H 50 8.090 8.603 -0.513 1 1 562 . 9 1 1 A 80 80 VAL HA H 50 4.630 5.542 -0.912 1 1 570 . 9 1 1 A 80 80 VAL C C 50 174.300 174.434 -0.134 1 1 571 . 9 1 1 A 80 80 VAL CA C 50 61.500 61.576 -0.076 1 1 572 . 9 1 1 A 80 80 VAL CB C 50 34.200 32.737 1.463 1 1 575 . 9 1 1 A 80 80 VAL N N 50 119.800 122.367 -2.567 1 1 576 . 9 1 1 A 81 81 ASP H H 51 8.550 8.702 -0.152 1 1 577 . 9 1 1 A 81 81 ASP HA H 51 5.080 5.168 -0.088 1 1 580 . 9 1 1 A 81 81 ASP C C 51 173.600 173.912 -0.312 1 1 581 . 9 1 1 A 81 81 ASP CA C 51 52.900 52.307 0.593 1 1 582 . 9 1 1 A 81 81 ASP CB C 51 45.500 44.496 1.004 1 1 583 . 9 1 1 A 81 81 ASP N N 51 125.500 126.338 -0.838 1 1 584 . 9 1 1 A 82 82 TYR H H 52 8.970 8.450 0.520 1 1 585 . 9 1 1 A 82 82 TYR HA H 52 5.140 5.742 -0.602 1 1 592 . 9 1 1 A 82 82 TYR C C 52 174.600 174.405 0.195 1 1 593 . 9 1 1 A 82 82 TYR CA C 52 57.400 56.654 0.746 1 1 594 . 9 1 1 A 82 82 TYR CB C 52 41.200 41.780 -0.580 1 1 599 . 9 1 1 A 82 82 TYR N N 52 118.700 119.021 -0.321 1 1 600 . 9 1 1 A 83 83 PHE H H 53 9.210 9.185 0.025 1 1 601 . 9 1 1 A 83 83 PHE HA H 53 5.080 5.506 -0.426 1 1 609 . 9 1 1 A 83 83 PHE C C 53 173.200 173.582 -0.382 1 1 610 . 9 1 1 A 83 83 PHE CA C 53 56.600 56.363 0.237 1 1 611 . 9 1 1 A 83 83 PHE CB C 53 44.400 42.594 1.806 1 1 617 . 9 1 1 A 83 83 PHE N N 53 123.300 123.440 -0.140 1 1 618 . 9 1 1 A 84 84 CYS H H 54 9.130 8.911 0.219 1 1 619 . 9 1 1 A 84 84 CYS HA H 54 4.820 5.102 -0.282 1 1 622 . 9 1 1 A 84 84 CYS C C 54 175.900 173.205 2.695 1 1 623 . 9 1 1 A 84 84 CYS CA C 54 58.300 57.136 1.164 1 1 624 . 9 1 1 A 84 84 CYS CB C 54 29.700 29.296 0.404 1 1 625 . 9 1 1 A 84 84 CYS N N 54 131.000 126.966 4.034 1 1 626 . 9 1 1 A 85 85 GLN H H 55 9.500 8.960 0.540 1 1 627 . 9 1 1 A 85 85 GLN HA H 55 4.200 4.401 -0.201 1 1 634 . 9 1 1 A 85 85 GLN C C 55 174.700 175.416 -0.716 1 1 635 . 9 1 1 A 85 85 GLN CA C 55 56.700 55.795 0.905 1 1 636 . 9 1 1 A 85 85 GLN CB C 55 29.000 28.830 0.170 1 1 639 . 9 1 1 A 85 85 GLN N N 55 129.000 128.885 0.115 1 1 641 . 9 1 1 A 86 86 HIS H H 56 8.880 8.556 0.324 1 1 642 . 9 1 1 A 86 86 HIS HA H 56 4.600 4.580 0.020 1 1 646 . 9 1 1 A 86 86 HIS C C 56 175.000 174.793 0.207 1 1 647 . 9 1 1 A 86 86 HIS CA C 56 55.300 54.931 0.369 1 1 648 . 9 1 1 A 86 86 HIS CB C 56 30.300 30.454 -0.154 1 1 650 . 9 1 1 A 86 86 HIS N N 56 122.500 125.804 -3.304 1 1 651 . 9 1 1 A 87 87 GLY H H 57 7.290 7.928 -0.638 1 1 652 . 9 1 1 A 87 87 GLY HA2 H 57 3.480 3.836 -0.356 1 1 653 . 9 1 1 A 87 87 GLY HA3 H 57 4.170 3.859 0.311 1 1 654 . 9 1 1 A 87 87 GLY C C 57 175.800 174.563 1.237 1 1 655 . 9 1 1 A 87 87 GLY CA C 57 45.100 46.475 -1.375 1 1 656 . 9 1 1 A 87 87 GLY N N 57 105.800 107.337 -1.537 1 1 657 . 9 1 1 A 88 88 HIS H H 58 7.490 7.446 0.044 1 1 658 . 9 1 1 A 88 88 HIS HA H 58 4.680 4.614 0.066 1 1 663 . 9 1 1 A 88 88 HIS C C 58 174.200 175.811 -1.611 1 1 664 . 9 1 1 A 88 88 HIS CA C 58 59.900 55.935 3.965 1 1 665 . 9 1 1 A 88 88 HIS CB C 58 30.100 31.137 -1.037 1 1 668 . 9 1 1 A 88 88 HIS N N 58 116.400 116.921 -0.521 1 1 669 . 9 1 1 A 89 89 GLY H H 59 7.610 7.478 0.132 1 1 670 . 9 1 1 A 89 89 GLY HA2 H 59 3.000 3.035 -0.035 1 1 671 . 9 1 1 A 89 89 GLY HA3 H 59 3.770 3.786 -0.016 1 1 672 . 9 1 1 A 89 89 GLY C C 59 173.100 173.570 -0.470 1 1 673 . 9 1 1 A 89 89 GLY CA C 59 45.700 45.928 -0.228 1 1 674 . 9 1 1 A 89 89 GLY N N 59 108.000 107.058 0.942 1 1 675 . 9 1 1 A 90 90 LEU H H 60 8.430 8.632 -0.202 1 1 676 . 9 1 1 A 90 90 LEU HA H 60 4.720 4.525 0.195 1 1 686 . 9 1 1 A 90 90 LEU C C 60 176.900 176.028 0.872 1 1 687 . 9 1 1 A 90 90 LEU CA C 60 55.900 54.872 1.028 1 1 688 . 9 1 1 A 90 90 LEU CB C 60 42.400 41.632 0.768 1 1 692 . 9 1 1 A 90 90 LEU N N 60 124.400 124.420 -0.020 1 1 693 . 9 1 1 A 91 91 ILE H H 61 8.750 9.165 -0.415 1 1 694 . 9 1 1 A 91 91 ILE HA H 61 4.300 4.551 -0.251 1 1 704 . 9 1 1 A 91 91 ILE C C 61 175.700 175.868 -0.168 1 1 705 . 9 1 1 A 91 91 ILE CA C 61 57.300 59.868 -2.568 1 1 706 . 9 1 1 A 91 91 ILE CB C 61 37.900 39.337 -1.437 1 1 710 . 9 1 1 A 91 91 ILE N N 61 128.400 126.300 2.100 1 1 711 . 9 1 1 A 92 92 SER H H 62 8.460 8.517 -0.057 1 1 712 . 9 1 1 A 92 92 SER HA H 62 4.450 4.472 -0.022 1 1 715 . 9 1 1 A 92 92 SER C C 62 176.500 175.140 1.360 1 1 716 . 9 1 1 A 92 92 SER CA C 62 58.600 60.177 -1.577 1 1 717 . 9 1 1 A 92 92 SER CB C 62 63.700 63.579 0.121 1 1 718 . 9 1 1 A 92 92 SER N N 62 121.700 122.484 -0.784 1 1 719 . 9 1 1 A 93 93 LYS H H 63 9.040 9.041 -0.001 1 1 720 . 9 1 1 A 93 93 LYS HA H 63 3.880 4.182 -0.302 1 1 729 . 9 1 1 A 93 93 LYS C C 63 178.100 177.965 0.135 1 1 730 . 9 1 1 A 93 93 LYS CA C 63 60.400 58.690 1.710 1 1 731 . 9 1 1 A 93 93 LYS CB C 63 32.300 32.107 0.193 1 1 735 . 9 1 1 A 93 93 LYS N N 63 126.700 125.695 1.005 1 1 736 . 9 1 1 A 94 94 LYS H H 64 8.040 8.087 -0.047 1 1 737 . 9 1 1 A 94 94 LYS HA H 64 4.220 4.280 -0.060 1 1 746 . 9 1 1 A 94 94 LYS C C 64 176.900 177.724 -0.824 1 1 747 . 9 1 1 A 94 94 LYS CA C 64 57.900 57.712 0.188 1 1 748 . 9 1 1 A 94 94 LYS CB C 64 32.400 32.157 0.243 1 1 752 . 9 1 1 A 94 94 LYS N N 64 114.800 117.890 -3.090 1 1 753 . 9 1 1 A 95 95 ARG H H 65 7.990 7.953 0.037 1 1 754 . 9 1 1 A 95 95 ARG HA H 65 4.350 4.511 -0.161 1 1 761 . 9 1 1 A 95 95 ARG C C 65 176.100 175.856 0.244 1 1 762 . 9 1 1 A 95 95 ARG CA C 65 56.000 55.202 0.798 1 1 763 . 9 1 1 A 95 95 ARG CB C 65 32.400 30.963 1.437 1 1 766 . 9 1 1 A 95 95 ARG N N 65 116.500 117.050 -0.550 1 1 767 . 9 1 1 A 96 96 VAL H H 66 6.820 7.214 -0.394 1 1 768 . 9 1 1 A 96 96 VAL HA H 66 2.850 3.702 -0.852 1 1 776 . 9 1 1 A 96 96 VAL C C 66 174.400 174.926 -0.526 1 1 777 . 9 1 1 A 96 96 VAL CA C 66 65.200 62.447 2.753 1 1 778 . 9 1 1 A 96 96 VAL CB C 66 32.300 31.566 0.734 1 1 781 . 9 1 1 A 96 96 VAL N N 66 120.000 120.813 -0.813 1 1 782 . 9 1 1 A 97 97 GLU H H 67 7.290 8.369 -1.079 1 1 783 . 9 1 1 A 97 97 GLU HA H 67 4.380 4.473 -0.093 1 1 788 . 9 1 1 A 97 97 GLU C C 67 173.800 174.906 -1.106 1 1 789 . 9 1 1 A 97 97 GLU CA C 67 54.500 55.139 -0.639 1 1 790 . 9 1 1 A 97 97 GLU CB C 67 30.700 30.130 0.570 1 1 792 . 9 1 1 A 97 97 GLU N N 67 126.200 127.501 -1.301 1 1 793 . 9 1 1 A 98 98 PHE H H 68 8.350 9.028 -0.678 1 1 794 . 9 1 1 A 98 98 PHE HA H 68 5.400 5.057 0.343 1 1 802 . 9 1 1 A 98 98 PHE C C 68 176.200 175.766 0.434 1 1 803 . 9 1 1 A 98 98 PHE CA C 68 57.800 57.426 0.374 1 1 804 . 9 1 1 A 98 98 PHE CB C 68 41.100 39.703 1.397 1 1 810 . 9 1 1 A 98 98 PHE N N 68 124.500 126.952 -2.452 1 1 811 . 9 1 1 A 99 99 VAL H H 69 8.800 9.000 -0.200 1 1 812 . 9 1 1 A 99 99 VAL HA H 69 4.720 5.012 -0.292 1 1 820 . 9 1 1 A 99 99 VAL C C 69 175.100 175.799 -0.699 1 1 821 . 9 1 1 A 99 99 VAL CA C 69 58.900 60.002 -1.102 1 1 822 . 9 1 1 A 99 99 VAL CB C 69 35.700 34.355 1.345 1 1 825 . 9 1 1 A 99 99 VAL N N 69 115.600 118.356 -2.756 1 1 826 . 9 1 1 A 100 100 LEU H H 70 8.510 8.663 -0.153 1 1 827 . 9 1 1 A 100 100 LEU HA H 70 4.460 4.637 -0.177 1 1 837 . 9 1 1 A 100 100 LEU C C 70 176.500 177.217 -0.717 1 1 838 . 9 1 1 A 100 100 LEU CA C 70 55.800 54.010 1.790 1 1 839 . 9 1 1 A 100 100 LEU CB C 70 41.800 42.318 -0.518 1 1 843 . 9 1 1 A 100 100 LEU N N 70 122.100 122.116 -0.016 1 1 12 . 10 1 1 A 32 32 GLU H H 2 8.370 8.870 -0.500 1 1 13 . 10 1 1 A 32 32 GLU HA H 2 4.280 4.617 -0.337 1 1 18 . 10 1 1 A 32 32 GLU C C 2 175.100 176.788 -1.688 1 1 19 . 10 1 1 A 32 32 GLU CA C 2 56.100 56.032 0.068 1 1 20 . 10 1 1 A 32 32 GLU CB C 2 30.700 31.251 -0.551 1 1 22 . 10 1 1 A 32 32 GLU N N 2 122.200 126.950 -4.750 1 1 23 . 10 1 1 A 33 33 LEU H H 3 8.530 8.446 0.084 1 1 24 . 10 1 1 A 33 33 LEU HA H 3 4.600 4.360 0.240 1 1 34 . 10 1 1 A 33 33 LEU C C 3 175.700 176.616 -0.916 1 1 35 . 10 1 1 A 33 33 LEU CA C 3 53.700 54.852 -1.152 1 1 36 . 10 1 1 A 33 33 LEU CB C 3 44.800 42.443 2.357 1 1 40 . 10 1 1 A 33 33 LEU N N 3 123.500 123.174 0.326 1 1 41 . 10 1 1 A 34 34 HIS H H 4 8.420 8.835 -0.415 1 1 42 . 10 1 1 A 34 34 HIS HA H 4 4.820 5.492 -0.672 1 1 46 . 10 1 1 A 34 34 HIS C C 4 173.500 175.514 -2.014 1 1 47 . 10 1 1 A 34 34 HIS CA C 4 55.300 54.161 1.139 1 1 48 . 10 1 1 A 34 34 HIS CB C 4 32.300 33.022 -0.722 1 1 50 . 10 1 1 A 34 34 HIS N N 4 119.600 119.528 0.072 1 1 51 . 10 1 1 A 35 35 CYS H H 5 9.320 8.589 0.731 1 1 52 . 10 1 1 A 35 35 CYS HA H 5 4.310 4.537 -0.227 1 1 55 . 10 1 1 A 35 35 CYS CA C 5 57.300 58.364 -1.064 1 1 56 . 10 1 1 A 35 35 CYS CB C 5 31.900 26.906 4.994 1 1 57 . 10 1 1 A 35 35 CYS N N 5 125.600 122.415 3.185 1 1 58 . 10 1 1 A 36 36 PRO HA H 6 4.460 4.355 0.105 1 1 65 . 10 1 1 A 36 36 PRO C C 6 177.000 178.255 -1.255 1 1 66 . 10 1 1 A 36 36 PRO CA C 6 64.200 65.120 -0.920 1 1 67 . 10 1 1 A 36 36 PRO CB C 6 32.300 32.040 0.260 1 1 70 . 10 1 1 A 37 37 GLN H H 7 9.280 8.277 1.003 1 1 71 . 10 1 1 A 37 37 GLN HA H 7 4.510 4.206 0.304 1 1 78 . 10 1 1 A 37 37 GLN C C 7 177.600 177.236 0.364 1 1 79 . 10 1 1 A 37 37 GLN CA C 7 57.400 58.481 -1.081 1 1 80 . 10 1 1 A 37 37 GLN CB C 7 29.900 29.272 0.628 1 1 83 . 10 1 1 A 37 37 GLN N N 7 119.800 117.108 2.692 1 1 85 . 10 1 1 A 38 38 CYS H H 8 8.770 7.798 0.972 1 1 86 . 10 1 1 A 38 38 CYS HA H 8 5.040 4.495 0.545 1 1 89 . 10 1 1 A 38 38 CYS C C 8 176.400 174.918 1.482 1 1 90 . 10 1 1 A 38 38 CYS CA C 8 59.200 58.533 0.667 1 1 91 . 10 1 1 A 38 38 CYS CB C 8 32.800 26.910 5.890 1 1 92 . 10 1 1 A 38 38 CYS N N 8 119.800 115.734 4.066 1 1 93 . 10 1 1 A 39 39 GLN H H 9 8.210 7.534 0.676 1 1 94 . 10 1 1 A 39 39 GLN HA H 9 4.170 4.638 -0.468 1 1 101 . 10 1 1 A 39 39 GLN C C 9 174.700 175.634 -0.934 1 1 102 . 10 1 1 A 39 39 GLN CA C 9 59.100 56.037 3.063 1 1 103 . 10 1 1 A 39 39 GLN CB C 9 26.100 28.590 -2.490 1 1 106 . 10 1 1 A 39 39 GLN N N 9 116.200 119.439 -3.239 1 1 108 . 10 1 1 A 40 40 HIS H H 10 8.670 8.592 0.078 1 1 109 . 10 1 1 A 40 40 HIS HA H 10 4.540 4.868 -0.328 1 1 113 . 10 1 1 A 40 40 HIS C C 10 175.200 174.352 0.848 1 1 114 . 10 1 1 A 40 40 HIS CA C 10 58.000 54.535 3.465 1 1 115 . 10 1 1 A 40 40 HIS CB C 10 31.200 34.521 -3.321 1 1 117 . 10 1 1 A 40 40 HIS N N 10 123.200 120.328 2.872 1 1 118 . 10 1 1 A 41 41 VAL H H 11 8.180 8.513 -0.333 1 1 119 . 10 1 1 A 41 41 VAL HA H 11 3.880 3.964 -0.084 1 1 127 . 10 1 1 A 41 41 VAL C C 11 176.300 175.319 0.981 1 1 128 . 10 1 1 A 41 41 VAL CA C 11 64.100 63.380 0.720 1 1 129 . 10 1 1 A 41 41 VAL CB C 11 32.100 31.566 0.534 1 1 132 . 10 1 1 A 41 41 VAL N N 11 123.400 120.245 3.155 1 1 133 . 10 1 1 A 42 42 LEU H H 12 8.340 9.404 -1.064 1 1 134 . 10 1 1 A 42 42 LEU HA H 12 4.480 5.209 -0.729 1 1 144 . 10 1 1 A 42 42 LEU C C 12 176.700 175.115 1.585 1 1 145 . 10 1 1 A 42 42 LEU CA C 12 54.300 53.125 1.175 1 1 146 . 10 1 1 A 42 42 LEU CB C 12 43.800 44.443 -0.643 1 1 150 . 10 1 1 A 42 42 LEU N N 12 126.600 128.965 -2.365 1 1 151 . 10 1 1 A 43 43 ASP H H 13 8.660 9.108 -0.448 1 1 152 . 10 1 1 A 43 43 ASP HA H 13 4.910 5.159 -0.249 1 1 155 . 10 1 1 A 43 43 ASP C C 13 175.700 174.462 1.238 1 1 156 . 10 1 1 A 43 43 ASP CA C 13 53.800 52.603 1.197 1 1 157 . 10 1 1 A 43 43 ASP CB C 13 42.400 41.957 0.443 1 1 158 . 10 1 1 A 43 43 ASP N N 13 121.800 125.428 -3.628 1 1 159 . 10 1 1 A 44 44 GLN H H 14 8.740 8.801 -0.061 1 1 160 . 10 1 1 A 44 44 GLN HA H 14 4.800 4.430 0.370 1 1 167 . 10 1 1 A 44 44 GLN C C 14 175.000 175.129 -0.129 1 1 168 . 10 1 1 A 44 44 GLN CA C 14 55.700 54.856 0.844 1 1 169 . 10 1 1 A 44 44 GLN CB C 14 30.600 28.439 2.161 1 1 172 . 10 1 1 A 44 44 GLN N N 14 122.600 127.274 -4.674 1 1 174 . 10 1 1 A 45 45 ASP H H 15 8.460 8.658 -0.198 1 1 175 . 10 1 1 A 45 45 ASP HA H 15 4.640 4.759 -0.119 1 1 178 . 10 1 1 A 45 45 ASP CA C 15 54.000 55.557 -1.557 1 1 179 . 10 1 1 A 45 45 ASP CB C 15 42.800 41.801 0.999 1 1 180 . 10 1 1 A 45 45 ASP N N 15 122.800 128.950 -6.150 1 1 181 . 10 1 1 A 46 46 ASN HA H 16 4.330 4.980 -0.650 1 1 186 . 10 1 1 A 46 46 ASN CA C 16 54.400 51.524 2.876 1 1 187 . 10 1 1 A 46 46 ASN CB C 16 38.500 39.478 -0.978 1 1 189 . 10 1 1 A 47 47 GLY H H 17 8.360 8.586 -0.226 1 1 190 . 10 1 1 A 47 47 GLY HA2 H 17 2.960 3.796 -0.836 1 1 191 . 10 1 1 A 47 47 GLY HA3 H 17 3.270 3.825 -0.555 1 1 192 . 10 1 1 A 47 47 GLY C C 17 173.500 173.391 0.109 1 1 193 . 10 1 1 A 47 47 GLY CA C 17 45.500 45.244 0.256 1 1 194 . 10 1 1 A 47 47 GLY N N 17 106.800 114.191 -7.391 1 1 195 . 10 1 1 A 48 48 HIS H H 18 7.940 7.930 0.010 1 1 196 . 10 1 1 A 48 48 HIS HA H 18 5.050 4.873 0.177 1 1 201 . 10 1 1 A 48 48 HIS C C 18 173.400 174.063 -0.663 1 1 202 . 10 1 1 A 48 48 HIS CA C 18 54.700 55.227 -0.527 1 1 203 . 10 1 1 A 48 48 HIS CB C 18 32.400 31.971 0.429 1 1 205 . 10 1 1 A 48 48 HIS N N 18 119.100 118.954 0.146 1 1 206 . 10 1 1 A 49 49 ALA H H 19 8.940 8.689 0.251 1 1 207 . 10 1 1 A 49 49 ALA HA H 19 5.180 5.179 0.001 1 1 211 . 10 1 1 A 49 49 ALA C C 19 175.300 175.511 -0.211 1 1 212 . 10 1 1 A 49 49 ALA CA C 19 50.600 50.403 0.197 1 1 213 . 10 1 1 A 49 49 ALA CB C 19 22.200 20.744 1.456 1 1 214 . 10 1 1 A 49 49 ALA N N 19 124.700 125.523 -0.823 1 1 215 . 10 1 1 A 50 50 ARG H H 20 8.540 8.662 -0.122 1 1 216 . 10 1 1 A 50 50 ARG HA H 20 5.180 5.077 0.103 1 1 223 . 10 1 1 A 50 50 ARG C C 20 174.400 175.681 -1.281 1 1 224 . 10 1 1 A 50 50 ARG CA C 20 54.200 54.346 -0.146 1 1 225 . 10 1 1 A 50 50 ARG CB C 20 34.200 33.450 0.750 1 1 228 . 10 1 1 A 50 50 ARG N N 20 120.000 124.496 -4.496 1 1 229 . 10 1 1 A 51 51 CYS H H 21 8.940 9.566 -0.626 1 1 230 . 10 1 1 A 51 51 CYS HA H 21 4.660 4.644 0.016 1 1 233 . 10 1 1 A 51 51 CYS C C 21 178.000 174.590 3.410 1 1 234 . 10 1 1 A 51 51 CYS CA C 21 59.100 59.610 -0.510 1 1 235 . 10 1 1 A 51 51 CYS CB C 21 31.700 27.505 4.195 1 1 236 . 10 1 1 A 51 51 CYS N N 21 127.700 125.719 1.981 1 1 237 . 10 1 1 A 52 52 ARG H H 22 9.320 9.576 -0.256 1 1 238 . 10 1 1 A 52 52 ARG HA H 22 4.130 4.228 -0.098 1 1 245 . 10 1 1 A 52 52 ARG C C 22 176.400 178.687 -2.287 1 1 246 . 10 1 1 A 52 52 ARG CA C 22 57.900 58.709 -0.809 1 1 247 . 10 1 1 A 52 52 ARG CB C 22 30.300 30.762 -0.462 1 1 250 . 10 1 1 A 52 52 ARG N N 22 130.200 125.416 4.784 1 1 251 . 10 1 1 A 53 53 SER H H 23 8.720 8.356 0.364 1 1 252 . 10 1 1 A 53 53 SER HA H 23 4.360 4.034 0.326 1 1 255 . 10 1 1 A 53 53 SER C C 23 176.000 176.180 -0.180 1 1 256 . 10 1 1 A 53 53 SER CA C 23 59.900 62.018 -2.118 1 1 257 . 10 1 1 A 53 53 SER CB C 23 62.900 62.726 0.174 1 1 258 . 10 1 1 A 53 53 SER N N 23 116.800 116.970 -0.170 1 1 259 . 10 1 1 A 54 54 CYS H H 24 9.290 7.619 1.671 1 1 260 . 10 1 1 A 54 54 CYS C C 24 177.200 175.503 1.697 1 1 261 . 10 1 1 A 54 54 CYS N N 24 121.000 115.283 5.717 1 1 262 . 10 1 1 A 55 55 GLY H H 25 7.630 8.113 -0.483 1 1 263 . 10 1 1 A 55 55 GLY HA2 H 25 3.810 3.947 -0.137 1 1 264 . 10 1 1 A 55 55 GLY HA3 H 25 4.220 3.955 0.265 1 1 265 . 10 1 1 A 55 55 GLY CA C 25 46.000 45.008 0.992 1 1 266 . 10 1 1 A 55 55 GLY N N 25 111.500 110.114 1.386 1 1 267 . 10 1 1 A 56 56 GLU HA H 26 4.290 4.297 -0.007 1 1 272 . 10 1 1 A 56 56 GLU C C 26 175.000 175.551 -0.551 1 1 273 . 10 1 1 A 56 56 GLU CA C 26 57.500 57.076 0.424 1 1 274 . 10 1 1 A 56 56 GLU CB C 26 30.300 30.777 -0.477 1 1 275 . 10 1 1 A 57 57 PHE H H 27 8.610 8.390 0.220 1 1 276 . 10 1 1 A 57 57 PHE HA H 27 5.210 5.726 -0.516 1 1 284 . 10 1 1 A 57 57 PHE C C 27 175.000 174.433 0.567 1 1 285 . 10 1 1 A 57 57 PHE CA C 27 57.100 55.424 1.676 1 1 286 . 10 1 1 A 57 57 PHE CB C 27 40.800 41.693 -0.893 1 1 292 . 10 1 1 A 57 57 PHE N N 27 124.500 117.744 6.756 1 1 293 . 10 1 1 A 58 58 ILE H H 28 8.730 9.658 -0.928 1 1 294 . 10 1 1 A 58 58 ILE HA H 28 4.300 4.702 -0.402 1 1 304 . 10 1 1 A 58 58 ILE C C 28 174.600 175.085 -0.485 1 1 305 . 10 1 1 A 58 58 ILE CA C 28 59.700 60.114 -0.414 1 1 306 . 10 1 1 A 58 58 ILE CB C 28 41.700 40.627 1.073 1 1 310 . 10 1 1 A 58 58 ILE N N 28 126.100 124.399 1.701 1 1 311 . 10 1 1 A 59 59 GLU H H 29 8.640 8.725 -0.085 1 1 312 . 10 1 1 A 59 59 GLU HA H 29 4.290 4.957 -0.667 1 1 317 . 10 1 1 A 59 59 GLU C C 29 175.600 176.278 -0.678 1 1 318 . 10 1 1 A 59 59 GLU CA C 29 56.400 56.076 0.324 1 1 319 . 10 1 1 A 59 59 GLU CB C 29 30.300 31.300 -1.000 1 1 321 . 10 1 1 A 59 59 GLU N N 29 127.100 127.289 -0.189 1 1 322 . 10 1 1 A 60 60 MET H H 30 8.410 8.921 -0.511 1 1 323 . 10 1 1 A 60 60 MET HA H 30 4.860 5.305 -0.445 1 1 331 . 10 1 1 A 60 60 MET C C 30 175.200 173.941 1.259 1 1 332 . 10 1 1 A 60 60 MET CA C 30 55.300 54.386 0.914 1 1 333 . 10 1 1 A 60 60 MET CB C 30 35.300 36.907 -1.607 1 1 336 . 10 1 1 A 60 60 MET N N 30 123.800 122.063 1.737 1 1 337 . 10 1 1 A 61 61 LYS H H 31 9.180 9.348 -0.168 1 1 338 . 10 1 1 A 61 61 LYS HA H 31 4.650 5.133 -0.483 1 1 347 . 10 1 1 A 61 61 LYS C C 31 174.300 175.345 -1.045 1 1 348 . 10 1 1 A 61 61 LYS CA C 31 55.200 54.763 0.437 1 1 349 . 10 1 1 A 61 61 LYS CB C 31 34.400 35.468 -1.068 1 1 353 . 10 1 1 A 61 61 LYS N N 31 122.600 124.028 -1.428 1 1 354 . 10 1 1 A 62 62 ALA H H 32 8.350 9.042 -0.692 1 1 355 . 10 1 1 A 62 62 ALA HA H 32 4.210 4.857 -0.647 1 1 359 . 10 1 1 A 62 62 ALA C C 32 176.000 176.294 -0.294 1 1 360 . 10 1 1 A 62 62 ALA CA C 32 50.900 50.706 0.194 1 1 361 . 10 1 1 A 62 62 ALA CB C 32 21.100 20.122 0.978 1 1 362 . 10 1 1 A 62 62 ALA N N 32 127.200 128.811 -1.611 1 1 363 . 10 1 1 A 63 63 LEU H H 33 9.180 9.090 0.090 1 1 364 . 10 1 1 A 63 63 LEU HA H 33 4.610 4.945 -0.335 1 1 374 . 10 1 1 A 63 63 LEU C C 33 175.000 175.829 -0.829 1 1 375 . 10 1 1 A 63 63 LEU CA C 33 52.800 53.446 -0.646 1 1 376 . 10 1 1 A 63 63 LEU CB C 33 44.200 44.820 -0.620 1 1 380 . 10 1 1 A 63 63 LEU N N 33 125.100 123.804 1.296 1 1 381 . 10 1 1 A 64 64 CYS H H 34 8.050 8.824 -0.774 1 1 382 . 10 1 1 A 64 64 CYS HA H 34 4.370 4.437 -0.067 1 1 385 . 10 1 1 A 64 64 CYS CA C 34 56.500 57.115 -0.615 1 1 386 . 10 1 1 A 64 64 CYS CB C 34 31.500 28.730 2.770 1 1 387 . 10 1 1 A 64 64 CYS N N 34 123.400 122.329 1.071 1 1 388 . 10 1 1 A 65 65 PRO HA H 35 4.240 4.015 0.225 1 1 395 . 10 1 1 A 65 65 PRO C C 35 175.500 177.992 -2.492 1 1 396 . 10 1 1 A 65 65 PRO CA C 35 63.800 65.375 -1.575 1 1 397 . 10 1 1 A 65 65 PRO CB C 35 32.000 31.626 0.374 1 1 400 . 10 1 1 A 66 66 ASP H H 36 8.790 8.663 0.127 1 1 401 . 10 1 1 A 66 66 ASP HA H 36 4.520 4.316 0.204 1 1 404 . 10 1 1 A 66 66 ASP C C 36 176.600 178.196 -1.596 1 1 405 . 10 1 1 A 66 66 ASP CA C 36 56.300 57.189 -0.889 1 1 406 . 10 1 1 A 66 66 ASP CB C 36 40.800 40.328 0.472 1 1 407 . 10 1 1 A 66 66 ASP N N 36 121.700 116.457 5.243 1 1 408 . 10 1 1 A 67 67 CYS H H 37 7.750 7.733 0.017 1 1 409 . 10 1 1 A 67 67 CYS HA H 37 4.900 4.381 0.519 1 1 412 . 10 1 1 A 67 67 CYS C C 37 175.800 175.404 0.396 1 1 413 . 10 1 1 A 67 67 CYS CA C 37 58.200 59.866 -1.666 1 1 414 . 10 1 1 A 67 67 CYS CB C 37 32.800 28.130 4.670 1 1 415 . 10 1 1 A 67 67 CYS N N 37 116.000 116.943 -0.943 1 1 416 . 10 1 1 A 68 68 HIS H H 38 7.930 8.140 -0.210 1 1 417 . 10 1 1 A 68 68 HIS HA H 38 4.490 4.402 0.088 1 1 421 . 10 1 1 A 68 68 HIS C C 38 172.900 173.842 -0.942 1 1 422 . 10 1 1 A 68 68 HIS CA C 38 57.600 56.782 0.818 1 1 423 . 10 1 1 A 68 68 HIS CB C 38 26.600 27.513 -0.913 1 1 425 . 10 1 1 A 68 68 HIS N N 38 118.100 117.108 0.992 1 1 426 . 10 1 1 A 69 69 GLN H H 39 7.650 7.913 -0.263 1 1 427 . 10 1 1 A 69 69 GLN HA H 39 4.830 4.777 0.053 1 1 434 . 10 1 1 A 69 69 GLN CA C 39 53.600 52.836 0.764 1 1 435 . 10 1 1 A 69 69 GLN CB C 39 28.500 29.210 -0.710 1 1 438 . 10 1 1 A 69 69 GLN N N 39 116.700 119.077 -2.377 1 1 440 . 10 1 1 A 70 70 PRO HA H 40 4.680 4.852 -0.172 1 1 447 . 10 1 1 A 70 70 PRO C C 40 176.700 176.128 0.572 1 1 448 . 10 1 1 A 70 70 PRO CA C 40 63.900 62.768 1.132 1 1 449 . 10 1 1 A 70 70 PRO CB C 40 32.200 32.283 -0.083 1 1 452 . 10 1 1 A 71 71 LEU H H 41 8.240 8.267 -0.027 1 1 453 . 10 1 1 A 71 71 LEU HA H 41 4.550 4.839 -0.289 1 1 463 . 10 1 1 A 71 71 LEU C C 41 177.700 176.030 1.670 1 1 464 . 10 1 1 A 71 71 LEU CA C 41 54.600 53.460 1.140 1 1 465 . 10 1 1 A 71 71 LEU CB C 41 43.500 43.991 -0.491 1 1 469 . 10 1 1 A 71 71 LEU N N 41 124.600 122.055 2.545 1 1 470 . 10 1 1 A 72 72 GLN H H 42 9.240 9.226 0.014 1 1 471 . 10 1 1 A 72 72 GLN HA H 42 4.540 4.646 -0.106 1 1 478 . 10 1 1 A 72 72 GLN C C 42 175.000 175.025 -0.025 1 1 479 . 10 1 1 A 72 72 GLN CA C 42 55.600 55.595 0.005 1 1 480 . 10 1 1 A 72 72 GLN CB C 42 29.700 29.427 0.273 1 1 483 . 10 1 1 A 72 72 GLN N N 42 122.000 122.076 -0.076 1 1 485 . 10 1 1 A 73 73 VAL H H 43 8.570 8.677 -0.107 1 1 486 . 10 1 1 A 73 73 VAL HA H 43 4.310 3.940 0.370 1 1 494 . 10 1 1 A 73 73 VAL C C 43 175.700 175.286 0.414 1 1 495 . 10 1 1 A 73 73 VAL CA C 43 62.300 62.920 -0.620 1 1 496 . 10 1 1 A 73 73 VAL CB C 43 32.100 31.532 0.568 1 1 499 . 10 1 1 A 73 73 VAL N N 43 126.600 127.759 -1.159 1 1 500 . 10 1 1 A 74 74 LEU H H 44 9.010 9.306 -0.296 1 1 501 . 10 1 1 A 74 74 LEU HA H 44 4.540 4.727 -0.187 1 1 511 . 10 1 1 A 74 74 LEU C C 44 175.700 175.121 0.579 1 1 512 . 10 1 1 A 74 74 LEU CA C 44 53.600 54.280 -0.680 1 1 513 . 10 1 1 A 74 74 LEU CB C 44 42.600 40.929 1.671 1 1 517 . 10 1 1 A 74 74 LEU N N 44 130.500 128.958 1.542 1 1 518 . 10 1 1 A 75 75 LYS H H 45 8.480 8.389 0.091 1 1 519 . 10 1 1 A 75 75 LYS HA H 45 4.880 4.508 0.372 1 1 528 . 10 1 1 A 75 75 LYS C C 45 175.700 175.658 0.042 1 1 529 . 10 1 1 A 75 75 LYS CA C 45 55.800 55.639 0.161 1 1 530 . 10 1 1 A 75 75 LYS CB C 45 33.800 31.763 2.037 1 1 534 . 10 1 1 A 75 75 LYS N N 45 124.100 125.964 -1.864 1 1 535 . 10 1 1 A 76 76 ALA H H 46 8.250 8.194 0.056 1 1 536 . 10 1 1 A 76 76 ALA HA H 46 4.560 4.626 -0.066 1 1 540 . 10 1 1 A 76 76 ALA CA C 46 52.100 50.483 1.617 1 1 541 . 10 1 1 A 76 76 ALA CB C 46 20.900 20.444 0.456 1 1 542 . 10 1 1 A 76 76 ALA N N 46 126.600 128.222 -1.622 1 1 543 . 10 1 1 A 77 77 CYS HA H 47 4.140 4.250 -0.110 1 1 546 . 10 1 1 A 77 77 CYS CA C 47 59.900 59.092 0.808 1 1 547 . 10 1 1 A 77 77 CYS CB C 47 25.900 26.372 -0.472 1 1 548 . 10 1 1 A 78 78 GLY HA2 H 48 3.720 3.933 -0.213 1 1 549 . 10 1 1 A 78 78 GLY HA3 H 48 4.110 3.933 0.177 1 1 550 . 10 1 1 A 78 78 GLY C C 48 173.300 173.379 -0.079 1 1 551 . 10 1 1 A 78 78 GLY CA C 48 45.600 45.290 0.310 1 1 552 . 10 1 1 A 79 79 ALA H H 49 7.830 7.585 0.245 1 1 553 . 10 1 1 A 79 79 ALA HA H 49 4.660 4.722 -0.062 1 1 557 . 10 1 1 A 79 79 ALA C C 49 176.200 175.945 0.255 1 1 558 . 10 1 1 A 79 79 ALA CA C 49 51.300 50.779 0.521 1 1 559 . 10 1 1 A 79 79 ALA CB C 49 21.400 21.678 -0.278 1 1 560 . 10 1 1 A 79 79 ALA N N 49 124.100 121.664 2.436 1 1 561 . 10 1 1 A 80 80 VAL H H 50 8.090 8.699 -0.609 1 1 562 . 10 1 1 A 80 80 VAL HA H 50 4.630 5.233 -0.603 1 1 570 . 10 1 1 A 80 80 VAL C C 50 174.300 174.084 0.216 1 1 571 . 10 1 1 A 80 80 VAL CA C 50 61.500 61.278 0.222 1 1 572 . 10 1 1 A 80 80 VAL CB C 50 34.200 34.087 0.113 1 1 575 . 10 1 1 A 80 80 VAL N N 50 119.800 122.698 -2.898 1 1 576 . 10 1 1 A 81 81 ASP H H 51 8.550 8.536 0.014 1 1 577 . 10 1 1 A 81 81 ASP HA H 51 5.080 5.187 -0.107 1 1 580 . 10 1 1 A 81 81 ASP C C 51 173.600 173.678 -0.078 1 1 581 . 10 1 1 A 81 81 ASP CA C 51 52.900 52.560 0.340 1 1 582 . 10 1 1 A 81 81 ASP CB C 51 45.500 44.694 0.806 1 1 583 . 10 1 1 A 81 81 ASP N N 51 125.500 126.169 -0.669 1 1 584 . 10 1 1 A 82 82 TYR H H 52 8.970 8.599 0.371 1 1 585 . 10 1 1 A 82 82 TYR HA H 52 5.140 5.381 -0.241 1 1 592 . 10 1 1 A 82 82 TYR C C 52 174.600 174.231 0.369 1 1 593 . 10 1 1 A 82 82 TYR CA C 52 57.400 56.651 0.749 1 1 594 . 10 1 1 A 82 82 TYR CB C 52 41.200 40.683 0.517 1 1 599 . 10 1 1 A 82 82 TYR N N 52 118.700 118.986 -0.286 1 1 600 . 10 1 1 A 83 83 PHE H H 53 9.210 9.345 -0.135 1 1 601 . 10 1 1 A 83 83 PHE HA H 53 5.080 5.266 -0.186 1 1 609 . 10 1 1 A 83 83 PHE C C 53 173.200 174.017 -0.817 1 1 610 . 10 1 1 A 83 83 PHE CA C 53 56.600 56.890 -0.290 1 1 611 . 10 1 1 A 83 83 PHE CB C 53 44.400 41.449 2.951 1 1 617 . 10 1 1 A 83 83 PHE N N 53 123.300 124.674 -1.374 1 1 618 . 10 1 1 A 84 84 CYS H H 54 9.130 8.838 0.292 1 1 619 . 10 1 1 A 84 84 CYS HA H 54 4.820 4.426 0.394 1 1 622 . 10 1 1 A 84 84 CYS C C 54 175.900 173.154 2.746 1 1 623 . 10 1 1 A 84 84 CYS CA C 54 58.300 57.933 0.367 1 1 624 . 10 1 1 A 84 84 CYS CB C 54 29.700 27.003 2.697 1 1 625 . 10 1 1 A 84 84 CYS N N 54 131.000 126.962 4.038 1 1 626 . 10 1 1 A 85 85 GLN H H 55 9.500 8.466 1.034 1 1 627 . 10 1 1 A 85 85 GLN HA H 55 4.200 4.436 -0.236 1 1 634 . 10 1 1 A 85 85 GLN C C 55 174.700 176.040 -1.340 1 1 635 . 10 1 1 A 85 85 GLN CA C 55 56.700 55.700 1.000 1 1 636 . 10 1 1 A 85 85 GLN CB C 55 29.000 28.939 0.061 1 1 639 . 10 1 1 A 85 85 GLN N N 55 129.000 128.010 0.990 1 1 641 . 10 1 1 A 86 86 HIS H H 56 8.880 8.641 0.239 1 1 642 . 10 1 1 A 86 86 HIS HA H 56 4.600 4.585 0.015 1 1 646 . 10 1 1 A 86 86 HIS C C 56 175.000 175.712 -0.712 1 1 647 . 10 1 1 A 86 86 HIS CA C 56 55.300 56.172 -0.872 1 1 648 . 10 1 1 A 86 86 HIS CB C 56 30.300 32.713 -2.413 1 1 650 . 10 1 1 A 86 86 HIS N N 56 122.500 125.712 -3.212 1 1 651 . 10 1 1 A 87 87 GLY H H 57 7.290 7.816 -0.526 1 1 652 . 10 1 1 A 87 87 GLY HA2 H 57 3.480 3.917 -0.437 1 1 653 . 10 1 1 A 87 87 GLY HA3 H 57 4.170 3.953 0.217 1 1 654 . 10 1 1 A 87 87 GLY C C 57 175.800 174.560 1.240 1 1 655 . 10 1 1 A 87 87 GLY CA C 57 45.100 45.530 -0.430 1 1 656 . 10 1 1 A 87 87 GLY N N 57 105.800 106.976 -1.176 1 1 657 . 10 1 1 A 88 88 HIS H H 58 7.490 7.661 -0.171 1 1 658 . 10 1 1 A 88 88 HIS HA H 58 4.680 4.646 0.034 1 1 663 . 10 1 1 A 88 88 HIS C C 58 174.200 175.384 -1.184 1 1 664 . 10 1 1 A 88 88 HIS CA C 58 59.900 56.120 3.780 1 1 665 . 10 1 1 A 88 88 HIS CB C 58 30.100 31.915 -1.815 1 1 668 . 10 1 1 A 88 88 HIS N N 58 116.400 116.275 0.125 1 1 669 . 10 1 1 A 89 89 GLY H H 59 7.610 7.759 -0.149 1 1 670 . 10 1 1 A 89 89 GLY HA2 H 59 3.000 4.068 -1.068 1 1 671 . 10 1 1 A 89 89 GLY HA3 H 59 3.770 4.184 -0.414 1 1 672 . 10 1 1 A 89 89 GLY C C 59 173.100 173.274 -0.174 1 1 673 . 10 1 1 A 89 89 GLY CA C 59 45.700 44.730 0.970 1 1 674 . 10 1 1 A 89 89 GLY N N 59 108.000 106.967 1.033 1 1 675 . 10 1 1 A 90 90 LEU H H 60 8.430 8.575 -0.145 1 1 676 . 10 1 1 A 90 90 LEU HA H 60 4.720 4.660 0.060 1 1 686 . 10 1 1 A 90 90 LEU C C 60 176.900 176.025 0.875 1 1 687 . 10 1 1 A 90 90 LEU CA C 60 55.900 54.925 0.975 1 1 688 . 10 1 1 A 90 90 LEU CB C 60 42.400 42.590 -0.190 1 1 692 . 10 1 1 A 90 90 LEU N N 60 124.400 121.885 2.515 1 1 693 . 10 1 1 A 91 91 ILE H H 61 8.750 8.979 -0.229 1 1 694 . 10 1 1 A 91 91 ILE HA H 61 4.300 4.723 -0.423 1 1 704 . 10 1 1 A 91 91 ILE C C 61 175.700 175.494 0.206 1 1 705 . 10 1 1 A 91 91 ILE CA C 61 57.300 59.703 -2.403 1 1 706 . 10 1 1 A 91 91 ILE CB C 61 37.900 41.569 -3.669 1 1 710 . 10 1 1 A 91 91 ILE N N 61 128.400 122.302 6.098 1 1 711 . 10 1 1 A 92 92 SER H H 62 8.460 8.757 -0.297 1 1 712 . 10 1 1 A 92 92 SER HA H 62 4.450 4.477 -0.027 1 1 715 . 10 1 1 A 92 92 SER C C 62 176.500 176.028 0.472 1 1 716 . 10 1 1 A 92 92 SER CA C 62 58.600 59.825 -1.225 1 1 717 . 10 1 1 A 92 92 SER CB C 62 63.700 63.195 0.505 1 1 718 . 10 1 1 A 92 92 SER N N 62 121.700 121.570 0.130 1 1 719 . 10 1 1 A 93 93 LYS H H 63 9.040 8.706 0.334 1 1 720 . 10 1 1 A 93 93 LYS HA H 63 3.880 4.011 -0.131 1 1 729 . 10 1 1 A 93 93 LYS C C 63 178.100 176.951 1.149 1 1 730 . 10 1 1 A 93 93 LYS CA C 63 60.400 58.333 2.067 1 1 731 . 10 1 1 A 93 93 LYS CB C 63 32.300 31.845 0.455 1 1 735 . 10 1 1 A 93 93 LYS N N 63 126.700 124.550 2.150 1 1 736 . 10 1 1 A 94 94 LYS H H 64 8.040 7.827 0.213 1 1 737 . 10 1 1 A 94 94 LYS HA H 64 4.220 4.477 -0.257 1 1 746 . 10 1 1 A 94 94 LYS C C 64 176.900 176.320 0.580 1 1 747 . 10 1 1 A 94 94 LYS CA C 64 57.900 56.306 1.594 1 1 748 . 10 1 1 A 94 94 LYS CB C 64 32.400 33.029 -0.629 1 1 752 . 10 1 1 A 94 94 LYS N N 64 114.800 118.102 -3.302 1 1 753 . 10 1 1 A 95 95 ARG H H 65 7.990 8.136 -0.146 1 1 754 . 10 1 1 A 95 95 ARG HA H 65 4.350 4.501 -0.151 1 1 761 . 10 1 1 A 95 95 ARG C C 65 176.100 175.063 1.037 1 1 762 . 10 1 1 A 95 95 ARG CA C 65 56.000 55.403 0.597 1 1 763 . 10 1 1 A 95 95 ARG CB C 65 32.400 30.855 1.545 1 1 766 . 10 1 1 A 95 95 ARG N N 65 116.500 119.495 -2.995 1 1 767 . 10 1 1 A 96 96 VAL H H 66 6.820 7.293 -0.473 1 1 768 . 10 1 1 A 96 96 VAL HA H 66 2.850 4.116 -1.266 1 1 776 . 10 1 1 A 96 96 VAL C C 66 174.400 174.499 -0.099 1 1 777 . 10 1 1 A 96 96 VAL CA C 66 65.200 59.679 5.521 1 1 778 . 10 1 1 A 96 96 VAL CB C 66 32.300 33.474 -1.174 1 1 781 . 10 1 1 A 96 96 VAL N N 66 120.000 121.116 -1.116 1 1 782 . 10 1 1 A 97 97 GLU H H 67 7.290 8.111 -0.821 1 1 783 . 10 1 1 A 97 97 GLU HA H 67 4.380 4.484 -0.104 1 1 788 . 10 1 1 A 97 97 GLU C C 67 173.800 174.976 -1.176 1 1 789 . 10 1 1 A 97 97 GLU CA C 67 54.500 54.713 -0.213 1 1 790 . 10 1 1 A 97 97 GLU CB C 67 30.700 30.553 0.147 1 1 792 . 10 1 1 A 97 97 GLU N N 67 126.200 126.239 -0.039 1 1 793 . 10 1 1 A 98 98 PHE H H 68 8.350 8.964 -0.614 1 1 794 . 10 1 1 A 98 98 PHE HA H 68 5.400 5.215 0.185 1 1 802 . 10 1 1 A 98 98 PHE C C 68 176.200 175.903 0.297 1 1 803 . 10 1 1 A 98 98 PHE CA C 68 57.800 57.272 0.528 1 1 804 . 10 1 1 A 98 98 PHE CB C 68 41.100 40.529 0.571 1 1 810 . 10 1 1 A 98 98 PHE N N 68 124.500 126.795 -2.295 1 1 811 . 10 1 1 A 99 99 VAL H H 69 8.800 9.298 -0.498 1 1 812 . 10 1 1 A 99 99 VAL HA H 69 4.720 5.025 -0.305 1 1 820 . 10 1 1 A 99 99 VAL C C 69 175.100 175.415 -0.315 1 1 821 . 10 1 1 A 99 99 VAL CA C 69 58.900 59.146 -0.246 1 1 822 . 10 1 1 A 99 99 VAL CB C 69 35.700 35.426 0.274 1 1 825 . 10 1 1 A 99 99 VAL N N 69 115.600 116.985 -1.385 1 1 826 . 10 1 1 A 100 100 LEU H H 70 8.510 8.690 -0.180 1 1 827 . 10 1 1 A 100 100 LEU HA H 70 4.460 4.521 -0.061 1 1 837 . 10 1 1 A 100 100 LEU C C 70 176.500 177.191 -0.691 1 1 838 . 10 1 1 A 100 100 LEU CA C 70 55.800 54.679 1.121 1 1 839 . 10 1 1 A 100 100 LEU CB C 70 41.800 42.356 -0.556 1 1 843 . 10 1 1 A 100 100 LEU N N 70 122.100 121.800 0.300 1 1 12 . 11 1 1 A 32 32 GLU H H 2 8.370 9.067 -0.697 1 1 13 . 11 1 1 A 32 32 GLU HA H 2 4.280 4.917 -0.637 1 1 18 . 11 1 1 A 32 32 GLU C C 2 175.100 176.155 -1.055 1 1 19 . 11 1 1 A 32 32 GLU CA C 2 56.100 54.639 1.461 1 1 20 . 11 1 1 A 32 32 GLU CB C 2 30.700 34.008 -3.308 1 1 22 . 11 1 1 A 32 32 GLU N N 2 122.200 123.103 -0.903 1 1 23 . 11 1 1 A 33 33 LEU H H 3 8.530 8.580 -0.050 1 1 24 . 11 1 1 A 33 33 LEU HA H 3 4.600 4.494 0.106 1 1 34 . 11 1 1 A 33 33 LEU C C 3 175.700 176.649 -0.949 1 1 35 . 11 1 1 A 33 33 LEU CA C 3 53.700 54.727 -1.027 1 1 36 . 11 1 1 A 33 33 LEU CB C 3 44.800 42.447 2.353 1 1 40 . 11 1 1 A 33 33 LEU N N 3 123.500 121.624 1.876 1 1 41 . 11 1 1 A 34 34 HIS H H 4 8.420 9.327 -0.907 1 1 42 . 11 1 1 A 34 34 HIS HA H 4 4.820 5.555 -0.735 1 1 46 . 11 1 1 A 34 34 HIS C C 4 173.500 173.694 -0.194 1 1 47 . 11 1 1 A 34 34 HIS CA C 4 55.300 54.211 1.089 1 1 48 . 11 1 1 A 34 34 HIS CB C 4 32.300 32.827 -0.527 1 1 50 . 11 1 1 A 34 34 HIS N N 4 119.600 122.442 -2.842 1 1 51 . 11 1 1 A 35 35 CYS H H 5 9.320 8.834 0.486 1 1 52 . 11 1 1 A 35 35 CYS HA H 5 4.310 4.799 -0.489 1 1 55 . 11 1 1 A 35 35 CYS CA C 5 57.300 57.236 0.064 1 1 56 . 11 1 1 A 35 35 CYS CB C 5 31.900 28.573 3.327 1 1 57 . 11 1 1 A 35 35 CYS N N 5 125.600 120.998 4.602 1 1 58 . 11 1 1 A 36 36 PRO HA H 6 4.460 4.623 -0.163 1 1 65 . 11 1 1 A 36 36 PRO C C 6 177.000 177.691 -0.691 1 1 66 . 11 1 1 A 36 36 PRO CA C 6 64.200 64.444 -0.244 1 1 67 . 11 1 1 A 36 36 PRO CB C 6 32.300 31.974 0.326 1 1 70 . 11 1 1 A 37 37 GLN H H 7 9.280 8.387 0.893 1 1 71 . 11 1 1 A 37 37 GLN HA H 7 4.510 4.161 0.349 1 1 78 . 11 1 1 A 37 37 GLN C C 7 177.600 177.511 0.089 1 1 79 . 11 1 1 A 37 37 GLN CA C 7 57.400 57.981 -0.581 1 1 80 . 11 1 1 A 37 37 GLN CB C 7 29.900 29.668 0.232 1 1 83 . 11 1 1 A 37 37 GLN N N 7 119.800 115.664 4.136 1 1 85 . 11 1 1 A 38 38 CYS H H 8 8.770 7.443 1.327 1 1 86 . 11 1 1 A 38 38 CYS HA H 8 5.040 4.548 0.492 1 1 89 . 11 1 1 A 38 38 CYS C C 8 176.400 174.714 1.686 1 1 90 . 11 1 1 A 38 38 CYS CA C 8 59.200 58.275 0.925 1 1 91 . 11 1 1 A 38 38 CYS CB C 8 32.800 29.483 3.317 1 1 92 . 11 1 1 A 38 38 CYS N N 8 119.800 113.478 6.322 1 1 93 . 11 1 1 A 39 39 GLN H H 9 8.210 8.474 -0.264 1 1 94 . 11 1 1 A 39 39 GLN HA H 9 4.170 4.182 -0.012 1 1 101 . 11 1 1 A 39 39 GLN C C 9 174.700 174.272 0.428 1 1 102 . 11 1 1 A 39 39 GLN CA C 9 59.100 56.679 2.421 1 1 103 . 11 1 1 A 39 39 GLN CB C 9 26.100 26.970 -0.870 1 1 106 . 11 1 1 A 39 39 GLN N N 9 116.200 117.414 -1.214 1 1 108 . 11 1 1 A 40 40 HIS H H 10 8.670 7.917 0.753 1 1 109 . 11 1 1 A 40 40 HIS HA H 10 4.540 5.057 -0.517 1 1 113 . 11 1 1 A 40 40 HIS C C 10 175.200 173.363 1.837 1 1 114 . 11 1 1 A 40 40 HIS CA C 10 58.000 54.570 3.430 1 1 115 . 11 1 1 A 40 40 HIS CB C 10 31.200 34.744 -3.544 1 1 117 . 11 1 1 A 40 40 HIS N N 10 123.200 117.658 5.542 1 1 118 . 11 1 1 A 41 41 VAL H H 11 8.180 8.258 -0.078 1 1 119 . 11 1 1 A 41 41 VAL HA H 11 3.880 3.664 0.216 1 1 127 . 11 1 1 A 41 41 VAL C C 11 176.300 175.665 0.635 1 1 128 . 11 1 1 A 41 41 VAL CA C 11 64.100 62.048 2.052 1 1 129 . 11 1 1 A 41 41 VAL CB C 11 32.100 32.599 -0.499 1 1 132 . 11 1 1 A 41 41 VAL N N 11 123.400 120.932 2.468 1 1 133 . 11 1 1 A 42 42 LEU H H 12 8.340 9.186 -0.846 1 1 134 . 11 1 1 A 42 42 LEU HA H 12 4.480 4.660 -0.180 1 1 144 . 11 1 1 A 42 42 LEU C C 12 176.700 175.376 1.324 1 1 145 . 11 1 1 A 42 42 LEU CA C 12 54.300 53.898 0.402 1 1 146 . 11 1 1 A 42 42 LEU CB C 12 43.800 41.267 2.533 1 1 150 . 11 1 1 A 42 42 LEU N N 12 126.600 130.271 -3.671 1 1 151 . 11 1 1 A 43 43 ASP H H 13 8.660 7.730 0.930 1 1 152 . 11 1 1 A 43 43 ASP HA H 13 4.910 4.667 0.243 1 1 155 . 11 1 1 A 43 43 ASP C C 13 175.700 175.386 0.314 1 1 156 . 11 1 1 A 43 43 ASP CA C 13 53.800 53.844 -0.044 1 1 157 . 11 1 1 A 43 43 ASP CB C 13 42.400 41.055 1.345 1 1 158 . 11 1 1 A 43 43 ASP N N 13 121.800 121.530 0.270 1 1 159 . 11 1 1 A 44 44 GLN H H 14 8.740 8.451 0.289 1 1 160 . 11 1 1 A 44 44 GLN HA H 14 4.800 4.681 0.119 1 1 167 . 11 1 1 A 44 44 GLN C C 14 175.000 175.394 -0.394 1 1 168 . 11 1 1 A 44 44 GLN CA C 14 55.700 55.280 0.420 1 1 169 . 11 1 1 A 44 44 GLN CB C 14 30.600 29.991 0.609 1 1 172 . 11 1 1 A 44 44 GLN N N 14 122.600 124.860 -2.260 1 1 174 . 11 1 1 A 45 45 ASP H H 15 8.460 8.434 0.026 1 1 175 . 11 1 1 A 45 45 ASP HA H 15 4.640 4.527 0.113 1 1 178 . 11 1 1 A 45 45 ASP CA C 15 54.000 56.404 -2.404 1 1 179 . 11 1 1 A 45 45 ASP CB C 15 42.800 41.502 1.298 1 1 180 . 11 1 1 A 45 45 ASP N N 15 122.800 120.750 2.050 1 1 181 . 11 1 1 A 46 46 ASN HA H 16 4.330 4.893 -0.563 1 1 186 . 11 1 1 A 46 46 ASN CA C 16 54.400 52.245 2.155 1 1 187 . 11 1 1 A 46 46 ASN CB C 16 38.500 40.146 -1.646 1 1 189 . 11 1 1 A 47 47 GLY H H 17 8.360 8.917 -0.557 1 1 190 . 11 1 1 A 47 47 GLY HA2 H 17 2.960 3.798 -0.838 1 1 191 . 11 1 1 A 47 47 GLY HA3 H 17 3.270 3.929 -0.659 1 1 192 . 11 1 1 A 47 47 GLY C C 17 173.500 173.945 -0.445 1 1 193 . 11 1 1 A 47 47 GLY CA C 17 45.500 45.557 -0.057 1 1 194 . 11 1 1 A 47 47 GLY N N 17 106.800 115.352 -8.552 1 1 195 . 11 1 1 A 48 48 HIS H H 18 7.940 7.972 -0.032 1 1 196 . 11 1 1 A 48 48 HIS HA H 18 5.050 4.531 0.519 1 1 201 . 11 1 1 A 48 48 HIS C C 18 173.400 174.725 -1.325 1 1 202 . 11 1 1 A 48 48 HIS CA C 18 54.700 56.697 -1.997 1 1 203 . 11 1 1 A 48 48 HIS CB C 18 32.400 30.270 2.130 1 1 205 . 11 1 1 A 48 48 HIS N N 18 119.100 119.012 0.088 1 1 206 . 11 1 1 A 49 49 ALA H H 19 8.940 9.029 -0.089 1 1 207 . 11 1 1 A 49 49 ALA HA H 19 5.180 5.053 0.127 1 1 211 . 11 1 1 A 49 49 ALA C C 19 175.300 176.262 -0.962 1 1 212 . 11 1 1 A 49 49 ALA CA C 19 50.600 50.743 -0.143 1 1 213 . 11 1 1 A 49 49 ALA CB C 19 22.200 21.237 0.963 1 1 214 . 11 1 1 A 49 49 ALA N N 19 124.700 126.994 -2.294 1 1 215 . 11 1 1 A 50 50 ARG H H 20 8.540 8.690 -0.150 1 1 216 . 11 1 1 A 50 50 ARG HA H 20 5.180 4.795 0.385 1 1 223 . 11 1 1 A 50 50 ARG C C 20 174.400 174.249 0.151 1 1 224 . 11 1 1 A 50 50 ARG CA C 20 54.200 54.634 -0.434 1 1 225 . 11 1 1 A 50 50 ARG CB C 20 34.200 33.993 0.207 1 1 228 . 11 1 1 A 50 50 ARG N N 20 120.000 121.148 -1.148 1 1 229 . 11 1 1 A 51 51 CYS H H 21 8.940 8.834 0.106 1 1 230 . 11 1 1 A 51 51 CYS HA H 21 4.660 4.409 0.251 1 1 233 . 11 1 1 A 51 51 CYS C C 21 178.000 174.873 3.127 1 1 234 . 11 1 1 A 51 51 CYS CA C 21 59.100 57.552 1.548 1 1 235 . 11 1 1 A 51 51 CYS CB C 21 31.700 26.321 5.379 1 1 236 . 11 1 1 A 51 51 CYS N N 21 127.700 125.651 2.049 1 1 237 . 11 1 1 A 52 52 ARG H H 22 9.320 8.080 1.240 1 1 238 . 11 1 1 A 52 52 ARG HA H 22 4.130 3.758 0.372 1 1 245 . 11 1 1 A 52 52 ARG C C 22 176.400 177.872 -1.472 1 1 246 . 11 1 1 A 52 52 ARG CA C 22 57.900 59.718 -1.818 1 1 247 . 11 1 1 A 52 52 ARG CB C 22 30.300 29.786 0.514 1 1 250 . 11 1 1 A 52 52 ARG N N 22 130.200 127.975 2.225 1 1 251 . 11 1 1 A 53 53 SER H H 23 8.720 8.087 0.633 1 1 252 . 11 1 1 A 53 53 SER HA H 23 4.360 4.015 0.345 1 1 255 . 11 1 1 A 53 53 SER C C 23 176.000 176.289 -0.289 1 1 256 . 11 1 1 A 53 53 SER CA C 23 59.900 61.585 -1.685 1 1 257 . 11 1 1 A 53 53 SER CB C 23 62.900 62.614 0.286 1 1 258 . 11 1 1 A 53 53 SER N N 23 116.800 116.317 0.483 1 1 259 . 11 1 1 A 54 54 CYS H H 24 9.290 7.689 1.601 1 1 260 . 11 1 1 A 54 54 CYS C C 24 177.200 174.725 2.475 1 1 261 . 11 1 1 A 54 54 CYS N N 24 121.000 118.071 2.929 1 1 262 . 11 1 1 A 55 55 GLY H H 25 7.630 8.519 -0.889 1 1 263 . 11 1 1 A 55 55 GLY HA2 H 25 3.810 3.833 -0.023 1 1 264 . 11 1 1 A 55 55 GLY HA3 H 25 4.220 3.895 0.325 1 1 265 . 11 1 1 A 55 55 GLY CA C 25 46.000 44.939 1.061 1 1 266 . 11 1 1 A 55 55 GLY N N 25 111.500 108.464 3.036 1 1 267 . 11 1 1 A 56 56 GLU HA H 26 4.290 4.344 -0.054 1 1 272 . 11 1 1 A 56 56 GLU C C 26 175.000 175.504 -0.504 1 1 273 . 11 1 1 A 56 56 GLU CA C 26 57.500 56.082 1.418 1 1 274 . 11 1 1 A 56 56 GLU CB C 26 30.300 30.895 -0.595 1 1 275 . 11 1 1 A 57 57 PHE H H 27 8.610 9.095 -0.485 1 1 276 . 11 1 1 A 57 57 PHE HA H 27 5.210 5.127 0.083 1 1 284 . 11 1 1 A 57 57 PHE C C 27 175.000 175.291 -0.291 1 1 285 . 11 1 1 A 57 57 PHE CA C 27 57.100 56.972 0.128 1 1 286 . 11 1 1 A 57 57 PHE CB C 27 40.800 41.589 -0.789 1 1 292 . 11 1 1 A 57 57 PHE N N 27 124.500 119.934 4.566 1 1 293 . 11 1 1 A 58 58 ILE H H 28 8.730 8.625 0.105 1 1 294 . 11 1 1 A 58 58 ILE HA H 28 4.300 4.792 -0.492 1 1 304 . 11 1 1 A 58 58 ILE C C 28 174.600 175.286 -0.686 1 1 305 . 11 1 1 A 58 58 ILE CA C 28 59.700 60.738 -1.038 1 1 306 . 11 1 1 A 58 58 ILE CB C 28 41.700 41.221 0.479 1 1 310 . 11 1 1 A 58 58 ILE N N 28 126.100 120.501 5.599 1 1 311 . 11 1 1 A 59 59 GLU H H 29 8.640 8.835 -0.195 1 1 312 . 11 1 1 A 59 59 GLU HA H 29 4.290 4.703 -0.413 1 1 317 . 11 1 1 A 59 59 GLU C C 29 175.600 176.682 -1.082 1 1 318 . 11 1 1 A 59 59 GLU CA C 29 56.400 57.066 -0.666 1 1 319 . 11 1 1 A 59 59 GLU CB C 29 30.300 30.453 -0.153 1 1 321 . 11 1 1 A 59 59 GLU N N 29 127.100 127.502 -0.402 1 1 322 . 11 1 1 A 60 60 MET H H 30 8.410 9.103 -0.693 1 1 323 . 11 1 1 A 60 60 MET HA H 30 4.860 5.320 -0.460 1 1 331 . 11 1 1 A 60 60 MET C C 30 175.200 174.372 0.828 1 1 332 . 11 1 1 A 60 60 MET CA C 30 55.300 54.163 1.137 1 1 333 . 11 1 1 A 60 60 MET CB C 30 35.300 37.133 -1.833 1 1 336 . 11 1 1 A 60 60 MET N N 30 123.800 122.346 1.454 1 1 337 . 11 1 1 A 61 61 LYS H H 31 9.180 9.217 -0.037 1 1 338 . 11 1 1 A 61 61 LYS HA H 31 4.650 5.023 -0.373 1 1 347 . 11 1 1 A 61 61 LYS C C 31 174.300 175.229 -0.929 1 1 348 . 11 1 1 A 61 61 LYS CA C 31 55.200 54.711 0.489 1 1 349 . 11 1 1 A 61 61 LYS CB C 31 34.400 35.423 -1.023 1 1 353 . 11 1 1 A 61 61 LYS N N 31 122.600 122.007 0.593 1 1 354 . 11 1 1 A 62 62 ALA H H 32 8.350 9.004 -0.654 1 1 355 . 11 1 1 A 62 62 ALA HA H 32 4.210 4.832 -0.622 1 1 359 . 11 1 1 A 62 62 ALA C C 32 176.000 176.478 -0.478 1 1 360 . 11 1 1 A 62 62 ALA CA C 32 50.900 50.720 0.180 1 1 361 . 11 1 1 A 62 62 ALA CB C 32 21.100 20.232 0.868 1 1 362 . 11 1 1 A 62 62 ALA N N 32 127.200 126.398 0.802 1 1 363 . 11 1 1 A 63 63 LEU H H 33 9.180 8.533 0.647 1 1 364 . 11 1 1 A 63 63 LEU HA H 33 4.610 4.954 -0.344 1 1 374 . 11 1 1 A 63 63 LEU C C 33 175.000 175.340 -0.340 1 1 375 . 11 1 1 A 63 63 LEU CA C 33 52.800 53.387 -0.587 1 1 376 . 11 1 1 A 63 63 LEU CB C 33 44.200 45.604 -1.404 1 1 380 . 11 1 1 A 63 63 LEU N N 33 125.100 123.207 1.893 1 1 381 . 11 1 1 A 64 64 CYS H H 34 8.050 8.380 -0.330 1 1 382 . 11 1 1 A 64 64 CYS HA H 34 4.370 4.467 -0.097 1 1 385 . 11 1 1 A 64 64 CYS CA C 34 56.500 57.188 -0.688 1 1 386 . 11 1 1 A 64 64 CYS CB C 34 31.500 28.463 3.037 1 1 387 . 11 1 1 A 64 64 CYS N N 34 123.400 121.341 2.059 1 1 388 . 11 1 1 A 65 65 PRO HA H 35 4.240 4.242 -0.002 1 1 395 . 11 1 1 A 65 65 PRO C C 35 175.500 177.709 -2.209 1 1 396 . 11 1 1 A 65 65 PRO CA C 35 63.800 65.323 -1.523 1 1 397 . 11 1 1 A 65 65 PRO CB C 35 32.000 31.639 0.361 1 1 400 . 11 1 1 A 66 66 ASP H H 36 8.790 8.324 0.466 1 1 401 . 11 1 1 A 66 66 ASP HA H 36 4.520 4.249 0.271 1 1 404 . 11 1 1 A 66 66 ASP C C 36 176.600 177.990 -1.390 1 1 405 . 11 1 1 A 66 66 ASP CA C 36 56.300 57.094 -0.794 1 1 406 . 11 1 1 A 66 66 ASP CB C 36 40.800 40.428 0.372 1 1 407 . 11 1 1 A 66 66 ASP N N 36 121.700 116.347 5.353 1 1 408 . 11 1 1 A 67 67 CYS H H 37 7.750 7.788 -0.038 1 1 409 . 11 1 1 A 67 67 CYS HA H 37 4.900 4.357 0.543 1 1 412 . 11 1 1 A 67 67 CYS C C 37 175.800 174.971 0.829 1 1 413 . 11 1 1 A 67 67 CYS CA C 37 58.200 60.081 -1.881 1 1 414 . 11 1 1 A 67 67 CYS CB C 37 32.800 28.102 4.698 1 1 415 . 11 1 1 A 67 67 CYS N N 37 116.000 117.476 -1.476 1 1 416 . 11 1 1 A 68 68 HIS H H 38 7.930 7.916 0.014 1 1 417 . 11 1 1 A 68 68 HIS HA H 38 4.490 4.482 0.008 1 1 421 . 11 1 1 A 68 68 HIS C C 38 172.900 174.269 -1.369 1 1 422 . 11 1 1 A 68 68 HIS CA C 38 57.600 57.036 0.564 1 1 423 . 11 1 1 A 68 68 HIS CB C 38 26.600 26.629 -0.029 1 1 425 . 11 1 1 A 68 68 HIS N N 38 118.100 115.247 2.853 1 1 426 . 11 1 1 A 69 69 GLN H H 39 7.650 8.004 -0.354 1 1 427 . 11 1 1 A 69 69 GLN HA H 39 4.830 4.551 0.279 1 1 434 . 11 1 1 A 69 69 GLN CA C 39 53.600 53.884 -0.284 1 1 435 . 11 1 1 A 69 69 GLN CB C 39 28.500 28.320 0.180 1 1 438 . 11 1 1 A 69 69 GLN N N 39 116.700 118.290 -1.590 1 1 440 . 11 1 1 A 70 70 PRO HA H 40 4.680 4.484 0.196 1 1 447 . 11 1 1 A 70 70 PRO C C 40 176.700 177.055 -0.355 1 1 448 . 11 1 1 A 70 70 PRO CA C 40 63.900 63.174 0.726 1 1 449 . 11 1 1 A 70 70 PRO CB C 40 32.200 32.107 0.093 1 1 452 . 11 1 1 A 71 71 LEU H H 41 8.240 8.298 -0.058 1 1 453 . 11 1 1 A 71 71 LEU HA H 41 4.550 4.513 0.037 1 1 463 . 11 1 1 A 71 71 LEU C C 41 177.700 176.705 0.995 1 1 464 . 11 1 1 A 71 71 LEU CA C 41 54.600 54.647 -0.047 1 1 465 . 11 1 1 A 71 71 LEU CB C 41 43.500 42.686 0.814 1 1 469 . 11 1 1 A 71 71 LEU N N 41 124.600 123.693 0.907 1 1 470 . 11 1 1 A 72 72 GLN H H 42 9.240 9.277 -0.037 1 1 471 . 11 1 1 A 72 72 GLN HA H 42 4.540 4.635 -0.095 1 1 478 . 11 1 1 A 72 72 GLN C C 42 175.000 175.323 -0.323 1 1 479 . 11 1 1 A 72 72 GLN CA C 42 55.600 55.518 0.082 1 1 480 . 11 1 1 A 72 72 GLN CB C 42 29.700 29.667 0.033 1 1 483 . 11 1 1 A 72 72 GLN N N 42 122.000 123.793 -1.793 1 1 485 . 11 1 1 A 73 73 VAL H H 43 8.570 8.629 -0.059 1 1 486 . 11 1 1 A 73 73 VAL HA H 43 4.310 4.089 0.221 1 1 494 . 11 1 1 A 73 73 VAL C C 43 175.700 175.635 0.065 1 1 495 . 11 1 1 A 73 73 VAL CA C 43 62.300 62.971 -0.671 1 1 496 . 11 1 1 A 73 73 VAL CB C 43 32.100 31.659 0.441 1 1 499 . 11 1 1 A 73 73 VAL N N 43 126.600 127.624 -1.024 1 1 500 . 11 1 1 A 74 74 LEU H H 44 9.010 9.366 -0.356 1 1 501 . 11 1 1 A 74 74 LEU HA H 44 4.540 4.687 -0.147 1 1 511 . 11 1 1 A 74 74 LEU C C 44 175.700 175.670 0.030 1 1 512 . 11 1 1 A 74 74 LEU CA C 44 53.600 54.128 -0.528 1 1 513 . 11 1 1 A 74 74 LEU CB C 44 42.600 41.315 1.285 1 1 517 . 11 1 1 A 74 74 LEU N N 44 130.500 128.971 1.529 1 1 518 . 11 1 1 A 75 75 LYS H H 45 8.480 8.758 -0.278 1 1 519 . 11 1 1 A 75 75 LYS HA H 45 4.880 4.811 0.069 1 1 528 . 11 1 1 A 75 75 LYS C C 45 175.700 175.803 -0.103 1 1 529 . 11 1 1 A 75 75 LYS CA C 45 55.800 55.246 0.554 1 1 530 . 11 1 1 A 75 75 LYS CB C 45 33.800 32.040 1.760 1 1 534 . 11 1 1 A 75 75 LYS N N 45 124.100 124.384 -0.284 1 1 535 . 11 1 1 A 76 76 ALA H H 46 8.250 8.075 0.175 1 1 536 . 11 1 1 A 76 76 ALA HA H 46 4.560 4.599 -0.039 1 1 540 . 11 1 1 A 76 76 ALA CA C 46 52.100 50.737 1.363 1 1 541 . 11 1 1 A 76 76 ALA CB C 46 20.900 20.369 0.531 1 1 542 . 11 1 1 A 76 76 ALA N N 46 126.600 127.571 -0.971 1 1 543 . 11 1 1 A 77 77 CYS HA H 47 4.140 4.588 -0.448 1 1 546 . 11 1 1 A 77 77 CYS CA C 47 59.900 59.255 0.645 1 1 547 . 11 1 1 A 77 77 CYS CB C 47 25.900 27.089 -1.189 1 1 548 . 11 1 1 A 78 78 GLY HA2 H 48 3.720 4.032 -0.312 1 1 549 . 11 1 1 A 78 78 GLY HA3 H 48 4.110 4.033 0.077 1 1 550 . 11 1 1 A 78 78 GLY C C 48 173.300 173.416 -0.116 1 1 551 . 11 1 1 A 78 78 GLY CA C 48 45.600 45.167 0.433 1 1 552 . 11 1 1 A 79 79 ALA H H 49 7.830 7.595 0.235 1 1 553 . 11 1 1 A 79 79 ALA HA H 49 4.660 4.799 -0.139 1 1 557 . 11 1 1 A 79 79 ALA C C 49 176.200 175.462 0.738 1 1 558 . 11 1 1 A 79 79 ALA CA C 49 51.300 50.706 0.594 1 1 559 . 11 1 1 A 79 79 ALA CB C 49 21.400 22.913 -1.513 1 1 560 . 11 1 1 A 79 79 ALA N N 49 124.100 122.114 1.986 1 1 561 . 11 1 1 A 80 80 VAL H H 50 8.090 8.707 -0.617 1 1 562 . 11 1 1 A 80 80 VAL HA H 50 4.630 5.097 -0.467 1 1 570 . 11 1 1 A 80 80 VAL C C 50 174.300 174.165 0.135 1 1 571 . 11 1 1 A 80 80 VAL CA C 50 61.500 61.424 0.076 1 1 572 . 11 1 1 A 80 80 VAL CB C 50 34.200 33.402 0.798 1 1 575 . 11 1 1 A 80 80 VAL N N 50 119.800 120.530 -0.730 1 1 576 . 11 1 1 A 81 81 ASP H H 51 8.550 8.706 -0.156 1 1 577 . 11 1 1 A 81 81 ASP HA H 51 5.080 5.041 0.039 1 1 580 . 11 1 1 A 81 81 ASP C C 51 173.600 174.399 -0.799 1 1 581 . 11 1 1 A 81 81 ASP CA C 51 52.900 52.527 0.373 1 1 582 . 11 1 1 A 81 81 ASP CB C 51 45.500 44.703 0.797 1 1 583 . 11 1 1 A 81 81 ASP N N 51 125.500 126.621 -1.121 1 1 584 . 11 1 1 A 82 82 TYR H H 52 8.970 8.708 0.262 1 1 585 . 11 1 1 A 82 82 TYR HA H 52 5.140 5.530 -0.390 1 1 592 . 11 1 1 A 82 82 TYR C C 52 174.600 174.589 0.011 1 1 593 . 11 1 1 A 82 82 TYR CA C 52 57.400 56.104 1.296 1 1 594 . 11 1 1 A 82 82 TYR CB C 52 41.200 40.301 0.899 1 1 599 . 11 1 1 A 82 82 TYR N N 52 118.700 118.117 0.583 1 1 600 . 11 1 1 A 83 83 PHE H H 53 9.210 9.404 -0.194 1 1 601 . 11 1 1 A 83 83 PHE HA H 53 5.080 5.242 -0.162 1 1 609 . 11 1 1 A 83 83 PHE C C 53 173.200 174.014 -0.814 1 1 610 . 11 1 1 A 83 83 PHE CA C 53 56.600 57.120 -0.520 1 1 611 . 11 1 1 A 83 83 PHE CB C 53 44.400 41.433 2.967 1 1 617 . 11 1 1 A 83 83 PHE N N 53 123.300 125.276 -1.976 1 1 618 . 11 1 1 A 84 84 CYS H H 54 9.130 8.760 0.370 1 1 619 . 11 1 1 A 84 84 CYS HA H 54 4.820 4.506 0.314 1 1 622 . 11 1 1 A 84 84 CYS C C 54 175.900 173.323 2.577 1 1 623 . 11 1 1 A 84 84 CYS CA C 54 58.300 57.694 0.606 1 1 624 . 11 1 1 A 84 84 CYS CB C 54 29.700 27.056 2.644 1 1 625 . 11 1 1 A 84 84 CYS N N 54 131.000 127.065 3.935 1 1 626 . 11 1 1 A 85 85 GLN H H 55 9.500 8.513 0.987 1 1 627 . 11 1 1 A 85 85 GLN HA H 55 4.200 4.563 -0.363 1 1 634 . 11 1 1 A 85 85 GLN C C 55 174.700 175.874 -1.174 1 1 635 . 11 1 1 A 85 85 GLN CA C 55 56.700 55.873 0.827 1 1 636 . 11 1 1 A 85 85 GLN CB C 55 29.000 28.561 0.439 1 1 639 . 11 1 1 A 85 85 GLN N N 55 129.000 128.402 0.598 1 1 641 . 11 1 1 A 86 86 HIS H H 56 8.880 8.266 0.614 1 1 642 . 11 1 1 A 86 86 HIS HA H 56 4.600 4.692 -0.092 1 1 646 . 11 1 1 A 86 86 HIS C C 56 175.000 175.417 -0.417 1 1 647 . 11 1 1 A 86 86 HIS CA C 56 55.300 56.942 -1.642 1 1 648 . 11 1 1 A 86 86 HIS CB C 56 30.300 32.727 -2.427 1 1 650 . 11 1 1 A 86 86 HIS N N 56 122.500 124.996 -2.496 1 1 651 . 11 1 1 A 87 87 GLY H H 57 7.290 7.396 -0.106 1 1 652 . 11 1 1 A 87 87 GLY HA2 H 57 3.480 3.880 -0.400 1 1 653 . 11 1 1 A 87 87 GLY HA3 H 57 4.170 3.919 0.251 1 1 654 . 11 1 1 A 87 87 GLY C C 57 175.800 174.625 1.175 1 1 655 . 11 1 1 A 87 87 GLY CA C 57 45.100 45.184 -0.084 1 1 656 . 11 1 1 A 87 87 GLY N N 57 105.800 106.591 -0.791 1 1 657 . 11 1 1 A 88 88 HIS H H 58 7.490 7.640 -0.150 1 1 658 . 11 1 1 A 88 88 HIS HA H 58 4.680 4.657 0.023 1 1 663 . 11 1 1 A 88 88 HIS C C 58 174.200 175.508 -1.308 1 1 664 . 11 1 1 A 88 88 HIS CA C 58 59.900 56.084 3.816 1 1 665 . 11 1 1 A 88 88 HIS CB C 58 30.100 31.401 -1.301 1 1 668 . 11 1 1 A 88 88 HIS N N 58 116.400 116.628 -0.228 1 1 669 . 11 1 1 A 89 89 GLY H H 59 7.610 7.745 -0.135 1 1 670 . 11 1 1 A 89 89 GLY HA2 H 59 3.000 3.743 -0.743 1 1 671 . 11 1 1 A 89 89 GLY HA3 H 59 3.770 3.885 -0.115 1 1 672 . 11 1 1 A 89 89 GLY C C 59 173.100 173.336 -0.236 1 1 673 . 11 1 1 A 89 89 GLY CA C 59 45.700 46.241 -0.541 1 1 674 . 11 1 1 A 89 89 GLY N N 59 108.000 107.126 0.874 1 1 675 . 11 1 1 A 90 90 LEU H H 60 8.430 8.408 0.022 1 1 676 . 11 1 1 A 90 90 LEU HA H 60 4.720 4.997 -0.277 1 1 686 . 11 1 1 A 90 90 LEU C C 60 176.900 175.832 1.068 1 1 687 . 11 1 1 A 90 90 LEU CA C 60 55.900 53.871 2.029 1 1 688 . 11 1 1 A 90 90 LEU CB C 60 42.400 43.151 -0.751 1 1 692 . 11 1 1 A 90 90 LEU N N 60 124.400 123.656 0.744 1 1 693 . 11 1 1 A 91 91 ILE H H 61 8.750 9.021 -0.271 1 1 694 . 11 1 1 A 91 91 ILE HA H 61 4.300 4.569 -0.269 1 1 704 . 11 1 1 A 91 91 ILE C C 61 175.700 175.852 -0.152 1 1 705 . 11 1 1 A 91 91 ILE CA C 61 57.300 59.964 -2.664 1 1 706 . 11 1 1 A 91 91 ILE CB C 61 37.900 39.085 -1.185 1 1 710 . 11 1 1 A 91 91 ILE N N 61 128.400 125.776 2.624 1 1 711 . 11 1 1 A 92 92 SER H H 62 8.460 8.626 -0.166 1 1 712 . 11 1 1 A 92 92 SER HA H 62 4.450 4.481 -0.031 1 1 715 . 11 1 1 A 92 92 SER C C 62 176.500 175.419 1.081 1 1 716 . 11 1 1 A 92 92 SER CA C 62 58.600 59.813 -1.213 1 1 717 . 11 1 1 A 92 92 SER CB C 62 63.700 63.715 -0.015 1 1 718 . 11 1 1 A 92 92 SER N N 62 121.700 122.802 -1.102 1 1 719 . 11 1 1 A 93 93 LYS H H 63 9.040 8.886 0.154 1 1 720 . 11 1 1 A 93 93 LYS HA H 63 3.880 4.098 -0.218 1 1 729 . 11 1 1 A 93 93 LYS C C 63 178.100 178.409 -0.309 1 1 730 . 11 1 1 A 93 93 LYS CA C 63 60.400 60.084 0.316 1 1 731 . 11 1 1 A 93 93 LYS CB C 63 32.300 32.313 -0.013 1 1 735 . 11 1 1 A 93 93 LYS N N 63 126.700 125.155 1.545 1 1 736 . 11 1 1 A 94 94 LYS H H 64 8.040 7.926 0.114 1 1 737 . 11 1 1 A 94 94 LYS HA H 64 4.220 4.217 0.003 1 1 746 . 11 1 1 A 94 94 LYS C C 64 176.900 178.259 -1.359 1 1 747 . 11 1 1 A 94 94 LYS CA C 64 57.900 58.631 -0.731 1 1 748 . 11 1 1 A 94 94 LYS CB C 64 32.400 32.436 -0.036 1 1 752 . 11 1 1 A 94 94 LYS N N 64 114.800 118.843 -4.043 1 1 753 . 11 1 1 A 95 95 ARG H H 65 7.990 8.167 -0.177 1 1 754 . 11 1 1 A 95 95 ARG HA H 65 4.350 4.143 0.207 1 1 761 . 11 1 1 A 95 95 ARG C C 65 176.100 176.753 -0.653 1 1 762 . 11 1 1 A 95 95 ARG CA C 65 56.000 58.298 -2.298 1 1 763 . 11 1 1 A 95 95 ARG CB C 65 32.400 30.271 2.129 1 1 766 . 11 1 1 A 95 95 ARG N N 65 116.500 118.570 -2.070 1 1 767 . 11 1 1 A 96 96 VAL H H 66 6.820 6.806 0.014 1 1 768 . 11 1 1 A 96 96 VAL HA H 66 2.850 3.639 -0.789 1 1 776 . 11 1 1 A 96 96 VAL C C 66 174.400 175.190 -0.790 1 1 777 . 11 1 1 A 96 96 VAL CA C 66 65.200 62.655 2.545 1 1 778 . 11 1 1 A 96 96 VAL CB C 66 32.300 31.355 0.945 1 1 781 . 11 1 1 A 96 96 VAL N N 66 120.000 120.469 -0.469 1 1 782 . 11 1 1 A 97 97 GLU H H 67 7.290 8.456 -1.166 1 1 783 . 11 1 1 A 97 97 GLU HA H 67 4.380 4.510 -0.130 1 1 788 . 11 1 1 A 97 97 GLU C C 67 173.800 174.827 -1.027 1 1 789 . 11 1 1 A 97 97 GLU CA C 67 54.500 55.038 -0.538 1 1 790 . 11 1 1 A 97 97 GLU CB C 67 30.700 30.415 0.285 1 1 792 . 11 1 1 A 97 97 GLU N N 67 126.200 127.673 -1.473 1 1 793 . 11 1 1 A 98 98 PHE H H 68 8.350 8.966 -0.616 1 1 794 . 11 1 1 A 98 98 PHE HA H 68 5.400 5.335 0.065 1 1 802 . 11 1 1 A 98 98 PHE C C 68 176.200 176.171 0.029 1 1 803 . 11 1 1 A 98 98 PHE CA C 68 57.800 57.460 0.340 1 1 804 . 11 1 1 A 98 98 PHE CB C 68 41.100 39.822 1.278 1 1 810 . 11 1 1 A 98 98 PHE N N 68 124.500 127.140 -2.640 1 1 811 . 11 1 1 A 99 99 VAL H H 69 8.800 9.092 -0.292 1 1 812 . 11 1 1 A 99 99 VAL HA H 69 4.720 4.979 -0.259 1 1 820 . 11 1 1 A 99 99 VAL C C 69 175.100 175.860 -0.760 1 1 821 . 11 1 1 A 99 99 VAL CA C 69 58.900 59.866 -0.966 1 1 822 . 11 1 1 A 99 99 VAL CB C 69 35.700 34.283 1.417 1 1 825 . 11 1 1 A 99 99 VAL N N 69 115.600 118.366 -2.766 1 1 826 . 11 1 1 A 100 100 LEU H H 70 8.510 8.666 -0.156 1 1 827 . 11 1 1 A 100 100 LEU HA H 70 4.460 4.488 -0.028 1 1 837 . 11 1 1 A 100 100 LEU C C 70 176.500 177.863 -1.363 1 1 838 . 11 1 1 A 100 100 LEU CA C 70 55.800 54.229 1.571 1 1 839 . 11 1 1 A 100 100 LEU CB C 70 41.800 42.586 -0.786 1 1 843 . 11 1 1 A 100 100 LEU N N 70 122.100 122.457 -0.357 1 1 12 . 12 1 1 A 32 32 GLU H H 2 8.370 8.809 -0.439 1 1 13 . 12 1 1 A 32 32 GLU HA H 2 4.280 4.732 -0.452 1 1 18 . 12 1 1 A 32 32 GLU C C 2 175.100 175.168 -0.068 1 1 19 . 12 1 1 A 32 32 GLU CA C 2 56.100 55.012 1.088 1 1 20 . 12 1 1 A 32 32 GLU CB C 2 30.700 30.288 0.412 1 1 22 . 12 1 1 A 32 32 GLU N N 2 122.200 125.219 -3.019 1 1 23 . 12 1 1 A 33 33 LEU H H 3 8.530 8.767 -0.237 1 1 24 . 12 1 1 A 33 33 LEU HA H 3 4.600 4.347 0.253 1 1 34 . 12 1 1 A 33 33 LEU C C 3 175.700 176.300 -0.600 1 1 35 . 12 1 1 A 33 33 LEU CA C 3 53.700 55.346 -1.646 1 1 36 . 12 1 1 A 33 33 LEU CB C 3 44.800 42.550 2.250 1 1 40 . 12 1 1 A 33 33 LEU N N 3 123.500 127.701 -4.201 1 1 41 . 12 1 1 A 34 34 HIS H H 4 8.420 8.516 -0.096 1 1 42 . 12 1 1 A 34 34 HIS HA H 4 4.820 4.774 0.046 1 1 46 . 12 1 1 A 34 34 HIS C C 4 173.500 175.359 -1.859 1 1 47 . 12 1 1 A 34 34 HIS CA C 4 55.300 56.538 -1.238 1 1 48 . 12 1 1 A 34 34 HIS CB C 4 32.300 30.334 1.966 1 1 50 . 12 1 1 A 34 34 HIS N N 4 119.600 125.741 -6.141 1 1 51 . 12 1 1 A 35 35 CYS H H 5 9.320 9.116 0.204 1 1 52 . 12 1 1 A 35 35 CYS HA H 5 4.310 4.522 -0.212 1 1 55 . 12 1 1 A 35 35 CYS CA C 5 57.300 58.311 -1.011 1 1 56 . 12 1 1 A 35 35 CYS CB C 5 31.900 27.360 4.540 1 1 57 . 12 1 1 A 35 35 CYS N N 5 125.600 121.658 3.942 1 1 58 . 12 1 1 A 36 36 PRO HA H 6 4.460 4.355 0.105 1 1 65 . 12 1 1 A 36 36 PRO C C 6 177.000 178.794 -1.794 1 1 66 . 12 1 1 A 36 36 PRO CA C 6 64.200 65.525 -1.325 1 1 67 . 12 1 1 A 36 36 PRO CB C 6 32.300 31.791 0.509 1 1 70 . 12 1 1 A 37 37 GLN H H 7 9.280 8.280 1.000 1 1 71 . 12 1 1 A 37 37 GLN HA H 7 4.510 4.204 0.306 1 1 78 . 12 1 1 A 37 37 GLN C C 7 177.600 178.314 -0.714 1 1 79 . 12 1 1 A 37 37 GLN CA C 7 57.400 58.790 -1.390 1 1 80 . 12 1 1 A 37 37 GLN CB C 7 29.900 29.631 0.269 1 1 83 . 12 1 1 A 37 37 GLN N N 7 119.800 116.960 2.840 1 1 85 . 12 1 1 A 38 38 CYS H H 8 8.770 7.937 0.833 1 1 86 . 12 1 1 A 38 38 CYS HA H 8 5.040 4.434 0.606 1 1 89 . 12 1 1 A 38 38 CYS C C 8 176.400 175.975 0.425 1 1 90 . 12 1 1 A 38 38 CYS CA C 8 59.200 58.570 0.630 1 1 91 . 12 1 1 A 38 38 CYS CB C 8 32.800 26.752 6.048 1 1 92 . 12 1 1 A 38 38 CYS N N 8 119.800 116.778 3.022 1 1 93 . 12 1 1 A 39 39 GLN H H 9 8.210 7.936 0.274 1 1 94 . 12 1 1 A 39 39 GLN HA H 9 4.170 4.030 0.140 1 1 101 . 12 1 1 A 39 39 GLN C C 9 174.700 176.444 -1.744 1 1 102 . 12 1 1 A 39 39 GLN CA C 9 59.100 58.677 0.423 1 1 103 . 12 1 1 A 39 39 GLN CB C 9 26.100 27.001 -0.901 1 1 106 . 12 1 1 A 39 39 GLN N N 9 116.200 114.836 1.364 1 1 108 . 12 1 1 A 40 40 HIS H H 10 8.670 8.663 0.007 1 1 109 . 12 1 1 A 40 40 HIS HA H 10 4.540 4.101 0.439 1 1 113 . 12 1 1 A 40 40 HIS C C 10 175.200 173.771 1.429 1 1 114 . 12 1 1 A 40 40 HIS CA C 10 58.000 60.394 -2.394 1 1 115 . 12 1 1 A 40 40 HIS CB C 10 31.200 30.417 0.783 1 1 117 . 12 1 1 A 40 40 HIS N N 10 123.200 119.377 3.823 1 1 118 . 12 1 1 A 41 41 VAL H H 11 8.180 8.035 0.145 1 1 119 . 12 1 1 A 41 41 VAL HA H 11 3.880 4.677 -0.797 1 1 127 . 12 1 1 A 41 41 VAL C C 11 176.300 174.766 1.534 1 1 128 . 12 1 1 A 41 41 VAL CA C 11 64.100 60.531 3.569 1 1 129 . 12 1 1 A 41 41 VAL CB C 11 32.100 36.155 -4.055 1 1 132 . 12 1 1 A 41 41 VAL N N 11 123.400 115.665 7.735 1 1 133 . 12 1 1 A 42 42 LEU H H 12 8.340 9.219 -0.879 1 1 134 . 12 1 1 A 42 42 LEU HA H 12 4.480 5.207 -0.727 1 1 144 . 12 1 1 A 42 42 LEU C C 12 176.700 175.790 0.910 1 1 145 . 12 1 1 A 42 42 LEU CA C 12 54.300 53.226 1.074 1 1 146 . 12 1 1 A 42 42 LEU CB C 12 43.800 44.919 -1.119 1 1 150 . 12 1 1 A 42 42 LEU N N 12 126.600 126.144 0.456 1 1 151 . 12 1 1 A 43 43 ASP H H 13 8.660 8.630 0.030 1 1 152 . 12 1 1 A 43 43 ASP HA H 13 4.910 5.091 -0.181 1 1 155 . 12 1 1 A 43 43 ASP C C 13 175.700 174.732 0.968 1 1 156 . 12 1 1 A 43 43 ASP CA C 13 53.800 53.652 0.148 1 1 157 . 12 1 1 A 43 43 ASP CB C 13 42.400 43.609 -1.209 1 1 158 . 12 1 1 A 43 43 ASP N N 13 121.800 121.364 0.436 1 1 159 . 12 1 1 A 44 44 GLN H H 14 8.740 8.793 -0.053 1 1 160 . 12 1 1 A 44 44 GLN HA H 14 4.800 4.837 -0.037 1 1 167 . 12 1 1 A 44 44 GLN C C 14 175.000 174.738 0.262 1 1 168 . 12 1 1 A 44 44 GLN CA C 14 55.700 55.172 0.528 1 1 169 . 12 1 1 A 44 44 GLN CB C 14 30.600 29.848 0.752 1 1 172 . 12 1 1 A 44 44 GLN N N 14 122.600 125.580 -2.980 1 1 174 . 12 1 1 A 45 45 ASP H H 15 8.460 8.492 -0.032 1 1 175 . 12 1 1 A 45 45 ASP HA H 15 4.640 4.849 -0.209 1 1 178 . 12 1 1 A 45 45 ASP CA C 15 54.000 54.704 -0.704 1 1 179 . 12 1 1 A 45 45 ASP CB C 15 42.800 42.836 -0.036 1 1 180 . 12 1 1 A 45 45 ASP N N 15 122.800 124.080 -1.280 1 1 181 . 12 1 1 A 46 46 ASN HA H 16 4.330 4.827 -0.497 1 1 186 . 12 1 1 A 46 46 ASN CA C 16 54.400 53.053 1.347 1 1 187 . 12 1 1 A 46 46 ASN CB C 16 38.500 38.270 0.230 1 1 189 . 12 1 1 A 47 47 GLY H H 17 8.360 8.061 0.299 1 1 190 . 12 1 1 A 47 47 GLY HA2 H 17 2.960 3.755 -0.795 1 1 191 . 12 1 1 A 47 47 GLY HA3 H 17 3.270 3.844 -0.574 1 1 192 . 12 1 1 A 47 47 GLY C C 17 173.500 173.921 -0.421 1 1 193 . 12 1 1 A 47 47 GLY CA C 17 45.500 45.203 0.297 1 1 194 . 12 1 1 A 47 47 GLY N N 17 106.800 108.288 -1.488 1 1 195 . 12 1 1 A 48 48 HIS H H 18 7.940 7.792 0.148 1 1 196 . 12 1 1 A 48 48 HIS HA H 18 5.050 4.472 0.578 1 1 201 . 12 1 1 A 48 48 HIS C C 18 173.400 174.713 -1.313 1 1 202 . 12 1 1 A 48 48 HIS CA C 18 54.700 56.511 -1.811 1 1 203 . 12 1 1 A 48 48 HIS CB C 18 32.400 30.780 1.620 1 1 205 . 12 1 1 A 48 48 HIS N N 18 119.100 118.562 0.538 1 1 206 . 12 1 1 A 49 49 ALA H H 19 8.940 9.148 -0.208 1 1 207 . 12 1 1 A 49 49 ALA HA H 19 5.180 5.256 -0.076 1 1 211 . 12 1 1 A 49 49 ALA C C 19 175.300 175.558 -0.258 1 1 212 . 12 1 1 A 49 49 ALA CA C 19 50.600 50.504 0.096 1 1 213 . 12 1 1 A 49 49 ALA CB C 19 22.200 20.373 1.827 1 1 214 . 12 1 1 A 49 49 ALA N N 19 124.700 124.947 -0.247 1 1 215 . 12 1 1 A 50 50 ARG H H 20 8.540 8.898 -0.358 1 1 216 . 12 1 1 A 50 50 ARG HA H 20 5.180 4.842 0.338 1 1 223 . 12 1 1 A 50 50 ARG C C 20 174.400 175.556 -1.156 1 1 224 . 12 1 1 A 50 50 ARG CA C 20 54.200 55.442 -1.242 1 1 225 . 12 1 1 A 50 50 ARG CB C 20 34.200 31.684 2.516 1 1 228 . 12 1 1 A 50 50 ARG N N 20 120.000 123.214 -3.214 1 1 229 . 12 1 1 A 51 51 CYS H H 21 8.940 8.932 0.008 1 1 230 . 12 1 1 A 51 51 CYS HA H 21 4.660 4.568 0.092 1 1 233 . 12 1 1 A 51 51 CYS C C 21 178.000 175.311 2.689 1 1 234 . 12 1 1 A 51 51 CYS CA C 21 59.100 57.431 1.669 1 1 235 . 12 1 1 A 51 51 CYS CB C 21 31.700 26.110 5.590 1 1 236 . 12 1 1 A 51 51 CYS N N 21 127.700 123.070 4.630 1 1 237 . 12 1 1 A 52 52 ARG H H 22 9.320 8.324 0.996 1 1 238 . 12 1 1 A 52 52 ARG HA H 22 4.130 4.293 -0.163 1 1 245 . 12 1 1 A 52 52 ARG C C 22 176.400 175.393 1.007 1 1 246 . 12 1 1 A 52 52 ARG CA C 22 57.900 56.273 1.627 1 1 247 . 12 1 1 A 52 52 ARG CB C 22 30.300 29.638 0.662 1 1 250 . 12 1 1 A 52 52 ARG N N 22 130.200 124.109 6.091 1 1 251 . 12 1 1 A 53 53 SER H H 23 8.720 8.530 0.190 1 1 252 . 12 1 1 A 53 53 SER HA H 23 4.360 4.708 -0.348 1 1 255 . 12 1 1 A 53 53 SER C C 23 176.000 175.091 0.909 1 1 256 . 12 1 1 A 53 53 SER CA C 23 59.900 59.159 0.741 1 1 257 . 12 1 1 A 53 53 SER CB C 23 62.900 65.954 -3.054 1 1 258 . 12 1 1 A 53 53 SER N N 23 116.800 113.739 3.061 1 1 259 . 12 1 1 A 54 54 CYS H H 24 9.290 7.963 1.327 1 1 260 . 12 1 1 A 54 54 CYS C C 24 177.200 175.286 1.914 1 1 261 . 12 1 1 A 54 54 CYS N N 24 121.000 116.351 4.649 1 1 262 . 12 1 1 A 55 55 GLY H H 25 7.630 7.887 -0.257 1 1 263 . 12 1 1 A 55 55 GLY HA2 H 25 3.810 4.028 -0.218 1 1 264 . 12 1 1 A 55 55 GLY HA3 H 25 4.220 4.034 0.186 1 1 265 . 12 1 1 A 55 55 GLY CA C 25 46.000 45.316 0.684 1 1 266 . 12 1 1 A 55 55 GLY N N 25 111.500 109.509 1.991 1 1 267 . 12 1 1 A 56 56 GLU HA H 26 4.290 4.351 -0.061 1 1 272 . 12 1 1 A 56 56 GLU C C 26 175.000 175.071 -0.071 1 1 273 . 12 1 1 A 56 56 GLU CA C 26 57.500 57.147 0.353 1 1 274 . 12 1 1 A 56 56 GLU CB C 26 30.300 30.744 -0.444 1 1 275 . 12 1 1 A 57 57 PHE H H 27 8.610 8.887 -0.277 1 1 276 . 12 1 1 A 57 57 PHE HA H 27 5.210 5.273 -0.063 1 1 284 . 12 1 1 A 57 57 PHE C C 27 175.000 173.865 1.135 1 1 285 . 12 1 1 A 57 57 PHE CA C 27 57.100 56.068 1.032 1 1 286 . 12 1 1 A 57 57 PHE CB C 27 40.800 41.290 -0.490 1 1 292 . 12 1 1 A 57 57 PHE N N 27 124.500 123.417 1.083 1 1 293 . 12 1 1 A 58 58 ILE H H 28 8.730 8.994 -0.264 1 1 294 . 12 1 1 A 58 58 ILE HA H 28 4.300 4.783 -0.483 1 1 304 . 12 1 1 A 58 58 ILE C C 28 174.600 173.769 0.831 1 1 305 . 12 1 1 A 58 58 ILE CA C 28 59.700 59.435 0.265 1 1 306 . 12 1 1 A 58 58 ILE CB C 28 41.700 40.819 0.881 1 1 310 . 12 1 1 A 58 58 ILE N N 28 126.100 127.925 -1.825 1 1 311 . 12 1 1 A 59 59 GLU H H 29 8.640 8.697 -0.057 1 1 312 . 12 1 1 A 59 59 GLU HA H 29 4.290 5.026 -0.736 1 1 317 . 12 1 1 A 59 59 GLU C C 29 175.600 174.931 0.669 1 1 318 . 12 1 1 A 59 59 GLU CA C 29 56.400 54.738 1.662 1 1 319 . 12 1 1 A 59 59 GLU CB C 29 30.300 33.166 -2.866 1 1 321 . 12 1 1 A 59 59 GLU N N 29 127.100 127.264 -0.164 1 1 322 . 12 1 1 A 60 60 MET H H 30 8.410 8.841 -0.431 1 1 323 . 12 1 1 A 60 60 MET HA H 30 4.860 5.625 -0.765 1 1 331 . 12 1 1 A 60 60 MET C C 30 175.200 175.667 -0.467 1 1 332 . 12 1 1 A 60 60 MET CA C 30 55.300 53.697 1.603 1 1 333 . 12 1 1 A 60 60 MET CB C 30 35.300 34.353 0.947 1 1 336 . 12 1 1 A 60 60 MET N N 30 123.800 124.918 -1.118 1 1 337 . 12 1 1 A 61 61 LYS H H 31 9.180 8.916 0.264 1 1 338 . 12 1 1 A 61 61 LYS HA H 31 4.650 4.474 0.176 1 1 347 . 12 1 1 A 61 61 LYS C C 31 174.300 176.574 -2.274 1 1 348 . 12 1 1 A 61 61 LYS CA C 31 55.200 56.796 -1.596 1 1 349 . 12 1 1 A 61 61 LYS CB C 31 34.400 33.048 1.352 1 1 353 . 12 1 1 A 61 61 LYS N N 31 122.600 124.419 -1.819 1 1 354 . 12 1 1 A 62 62 ALA H H 32 8.350 8.597 -0.247 1 1 355 . 12 1 1 A 62 62 ALA HA H 32 4.210 4.696 -0.486 1 1 359 . 12 1 1 A 62 62 ALA C C 32 176.000 176.754 -0.754 1 1 360 . 12 1 1 A 62 62 ALA CA C 32 50.900 51.113 -0.213 1 1 361 . 12 1 1 A 62 62 ALA CB C 32 21.100 19.424 1.676 1 1 362 . 12 1 1 A 62 62 ALA N N 32 127.200 127.458 -0.258 1 1 363 . 12 1 1 A 63 63 LEU H H 33 9.180 8.962 0.218 1 1 364 . 12 1 1 A 63 63 LEU HA H 33 4.610 4.914 -0.304 1 1 374 . 12 1 1 A 63 63 LEU C C 33 175.000 175.463 -0.463 1 1 375 . 12 1 1 A 63 63 LEU CA C 33 52.800 53.171 -0.371 1 1 376 . 12 1 1 A 63 63 LEU CB C 33 44.200 44.241 -0.041 1 1 380 . 12 1 1 A 63 63 LEU N N 33 125.100 123.196 1.904 1 1 381 . 12 1 1 A 64 64 CYS H H 34 8.050 8.315 -0.265 1 1 382 . 12 1 1 A 64 64 CYS HA H 34 4.370 4.430 -0.060 1 1 385 . 12 1 1 A 64 64 CYS CA C 34 56.500 56.885 -0.385 1 1 386 . 12 1 1 A 64 64 CYS CB C 34 31.500 28.808 2.692 1 1 387 . 12 1 1 A 64 64 CYS N N 34 123.400 121.281 2.119 1 1 388 . 12 1 1 A 65 65 PRO HA H 35 4.240 3.908 0.332 1 1 395 . 12 1 1 A 65 65 PRO C C 35 175.500 177.300 -1.800 1 1 396 . 12 1 1 A 65 65 PRO CA C 35 63.800 64.416 -0.616 1 1 397 . 12 1 1 A 65 65 PRO CB C 35 32.000 31.729 0.271 1 1 400 . 12 1 1 A 66 66 ASP H H 36 8.790 8.610 0.180 1 1 401 . 12 1 1 A 66 66 ASP HA H 36 4.520 4.318 0.202 1 1 404 . 12 1 1 A 66 66 ASP C C 36 176.600 176.469 0.131 1 1 405 . 12 1 1 A 66 66 ASP CA C 36 56.300 55.506 0.794 1 1 406 . 12 1 1 A 66 66 ASP CB C 36 40.800 38.906 1.894 1 1 407 . 12 1 1 A 66 66 ASP N N 36 121.700 115.525 6.175 1 1 408 . 12 1 1 A 67 67 CYS H H 37 7.750 7.751 -0.001 1 1 409 . 12 1 1 A 67 67 CYS HA H 37 4.900 4.592 0.308 1 1 412 . 12 1 1 A 67 67 CYS C C 37 175.800 175.287 0.513 1 1 413 . 12 1 1 A 67 67 CYS CA C 37 58.200 58.407 -0.207 1 1 414 . 12 1 1 A 67 67 CYS CB C 37 32.800 30.026 2.774 1 1 415 . 12 1 1 A 67 67 CYS N N 37 116.000 116.736 -0.736 1 1 416 . 12 1 1 A 68 68 HIS H H 38 7.930 8.560 -0.630 1 1 417 . 12 1 1 A 68 68 HIS HA H 38 4.490 4.125 0.365 1 1 421 . 12 1 1 A 68 68 HIS C C 38 172.900 174.166 -1.266 1 1 422 . 12 1 1 A 68 68 HIS CA C 38 57.600 57.045 0.555 1 1 423 . 12 1 1 A 68 68 HIS CB C 38 26.600 26.675 -0.075 1 1 425 . 12 1 1 A 68 68 HIS N N 38 118.100 115.174 2.926 1 1 426 . 12 1 1 A 69 69 GLN H H 39 7.650 7.983 -0.333 1 1 427 . 12 1 1 A 69 69 GLN HA H 39 4.830 4.681 0.149 1 1 434 . 12 1 1 A 69 69 GLN CA C 39 53.600 53.188 0.412 1 1 435 . 12 1 1 A 69 69 GLN CB C 39 28.500 28.887 -0.387 1 1 438 . 12 1 1 A 69 69 GLN N N 39 116.700 118.249 -1.549 1 1 440 . 12 1 1 A 70 70 PRO HA H 40 4.680 4.472 0.208 1 1 447 . 12 1 1 A 70 70 PRO C C 40 176.700 177.103 -0.403 1 1 448 . 12 1 1 A 70 70 PRO CA C 40 63.900 63.286 0.614 1 1 449 . 12 1 1 A 70 70 PRO CB C 40 32.200 31.990 0.210 1 1 452 . 12 1 1 A 71 71 LEU H H 41 8.240 8.439 -0.199 1 1 453 . 12 1 1 A 71 71 LEU HA H 41 4.550 4.740 -0.190 1 1 463 . 12 1 1 A 71 71 LEU C C 41 177.700 176.277 1.423 1 1 464 . 12 1 1 A 71 71 LEU CA C 41 54.600 53.865 0.735 1 1 465 . 12 1 1 A 71 71 LEU CB C 41 43.500 43.505 -0.005 1 1 469 . 12 1 1 A 71 71 LEU N N 41 124.600 121.958 2.642 1 1 470 . 12 1 1 A 72 72 GLN H H 42 9.240 9.272 -0.032 1 1 471 . 12 1 1 A 72 72 GLN HA H 42 4.540 4.676 -0.136 1 1 478 . 12 1 1 A 72 72 GLN C C 42 175.000 174.781 0.219 1 1 479 . 12 1 1 A 72 72 GLN CA C 42 55.600 55.028 0.572 1 1 480 . 12 1 1 A 72 72 GLN CB C 42 29.700 30.220 -0.520 1 1 483 . 12 1 1 A 72 72 GLN N N 42 122.000 122.975 -0.975 1 1 485 . 12 1 1 A 73 73 VAL H H 43 8.570 8.695 -0.125 1 1 486 . 12 1 1 A 73 73 VAL HA H 43 4.310 4.203 0.107 1 1 494 . 12 1 1 A 73 73 VAL C C 43 175.700 175.390 0.310 1 1 495 . 12 1 1 A 73 73 VAL CA C 43 62.300 63.036 -0.736 1 1 496 . 12 1 1 A 73 73 VAL CB C 43 32.100 31.050 1.050 1 1 499 . 12 1 1 A 73 73 VAL N N 43 126.600 127.669 -1.069 1 1 500 . 12 1 1 A 74 74 LEU H H 44 9.010 9.259 -0.249 1 1 501 . 12 1 1 A 74 74 LEU HA H 44 4.540 4.750 -0.210 1 1 511 . 12 1 1 A 74 74 LEU C C 44 175.700 174.989 0.711 1 1 512 . 12 1 1 A 74 74 LEU CA C 44 53.600 54.341 -0.741 1 1 513 . 12 1 1 A 74 74 LEU CB C 44 42.600 40.685 1.915 1 1 517 . 12 1 1 A 74 74 LEU N N 44 130.500 129.605 0.895 1 1 518 . 12 1 1 A 75 75 LYS H H 45 8.480 8.127 0.353 1 1 519 . 12 1 1 A 75 75 LYS HA H 45 4.880 4.800 0.080 1 1 528 . 12 1 1 A 75 75 LYS C C 45 175.700 175.339 0.361 1 1 529 . 12 1 1 A 75 75 LYS CA C 45 55.800 54.835 0.965 1 1 530 . 12 1 1 A 75 75 LYS CB C 45 33.800 34.332 -0.532 1 1 534 . 12 1 1 A 75 75 LYS N N 45 124.100 126.449 -2.349 1 1 535 . 12 1 1 A 76 76 ALA H H 46 8.250 8.500 -0.250 1 1 536 . 12 1 1 A 76 76 ALA HA H 46 4.560 4.306 0.254 1 1 540 . 12 1 1 A 76 76 ALA CA C 46 52.100 53.913 -1.813 1 1 541 . 12 1 1 A 76 76 ALA CB C 46 20.900 19.302 1.598 1 1 542 . 12 1 1 A 76 76 ALA N N 46 126.600 128.810 -2.210 1 1 543 . 12 1 1 A 77 77 CYS HA H 47 4.140 4.730 -0.590 1 1 546 . 12 1 1 A 77 77 CYS CA C 47 59.900 60.415 -0.515 1 1 547 . 12 1 1 A 77 77 CYS CB C 47 25.900 28.658 -2.758 1 1 548 . 12 1 1 A 78 78 GLY HA2 H 48 3.720 3.978 -0.258 1 1 549 . 12 1 1 A 78 78 GLY HA3 H 48 4.110 3.978 0.132 1 1 550 . 12 1 1 A 78 78 GLY C C 48 173.300 174.003 -0.703 1 1 551 . 12 1 1 A 78 78 GLY CA C 48 45.600 45.418 0.182 1 1 552 . 12 1 1 A 79 79 ALA H H 49 7.830 7.533 0.297 1 1 553 . 12 1 1 A 79 79 ALA HA H 49 4.660 4.576 0.084 1 1 557 . 12 1 1 A 79 79 ALA C C 49 176.200 176.064 0.136 1 1 558 . 12 1 1 A 79 79 ALA CA C 49 51.300 51.112 0.188 1 1 559 . 12 1 1 A 79 79 ALA CB C 49 21.400 21.159 0.241 1 1 560 . 12 1 1 A 79 79 ALA N N 49 124.100 123.794 0.306 1 1 561 . 12 1 1 A 80 80 VAL H H 50 8.090 8.714 -0.624 1 1 562 . 12 1 1 A 80 80 VAL HA H 50 4.630 5.220 -0.590 1 1 570 . 12 1 1 A 80 80 VAL C C 50 174.300 173.256 1.044 1 1 571 . 12 1 1 A 80 80 VAL CA C 50 61.500 59.825 1.675 1 1 572 . 12 1 1 A 80 80 VAL CB C 50 34.200 34.849 -0.649 1 1 575 . 12 1 1 A 80 80 VAL N N 50 119.800 118.965 0.835 1 1 576 . 12 1 1 A 81 81 ASP H H 51 8.550 9.455 -0.905 1 1 577 . 12 1 1 A 81 81 ASP HA H 51 5.080 5.138 -0.058 1 1 580 . 12 1 1 A 81 81 ASP C C 51 173.600 174.885 -1.285 1 1 581 . 12 1 1 A 81 81 ASP CA C 51 52.900 52.518 0.382 1 1 582 . 12 1 1 A 81 81 ASP CB C 51 45.500 43.903 1.597 1 1 583 . 12 1 1 A 81 81 ASP N N 51 125.500 127.046 -1.546 1 1 584 . 12 1 1 A 82 82 TYR H H 52 8.970 9.075 -0.105 1 1 585 . 12 1 1 A 82 82 TYR HA H 52 5.140 4.968 0.172 1 1 592 . 12 1 1 A 82 82 TYR C C 52 174.600 174.870 -0.270 1 1 593 . 12 1 1 A 82 82 TYR CA C 52 57.400 56.987 0.413 1 1 594 . 12 1 1 A 82 82 TYR CB C 52 41.200 38.211 2.989 1 1 599 . 12 1 1 A 82 82 TYR N N 52 118.700 122.445 -3.745 1 1 600 . 12 1 1 A 83 83 PHE H H 53 9.210 9.099 0.111 1 1 601 . 12 1 1 A 83 83 PHE HA H 53 5.080 4.970 0.110 1 1 609 . 12 1 1 A 83 83 PHE C C 53 173.200 174.071 -0.871 1 1 610 . 12 1 1 A 83 83 PHE CA C 53 56.600 57.156 -0.556 1 1 611 . 12 1 1 A 83 83 PHE CB C 53 44.400 40.395 4.005 1 1 617 . 12 1 1 A 83 83 PHE N N 53 123.300 125.880 -2.580 1 1 618 . 12 1 1 A 84 84 CYS H H 54 9.130 8.904 0.226 1 1 619 . 12 1 1 A 84 84 CYS HA H 54 4.820 4.425 0.395 1 1 622 . 12 1 1 A 84 84 CYS C C 54 175.900 173.324 2.576 1 1 623 . 12 1 1 A 84 84 CYS CA C 54 58.300 58.178 0.122 1 1 624 . 12 1 1 A 84 84 CYS CB C 54 29.700 27.017 2.683 1 1 625 . 12 1 1 A 84 84 CYS N N 54 131.000 126.938 4.062 1 1 626 . 12 1 1 A 85 85 GLN H H 55 9.500 8.418 1.082 1 1 627 . 12 1 1 A 85 85 GLN HA H 55 4.200 4.196 0.004 1 1 634 . 12 1 1 A 85 85 GLN C C 55 174.700 175.332 -0.632 1 1 635 . 12 1 1 A 85 85 GLN CA C 55 56.700 55.518 1.182 1 1 636 . 12 1 1 A 85 85 GLN CB C 55 29.000 28.340 0.660 1 1 639 . 12 1 1 A 85 85 GLN N N 55 129.000 128.041 0.959 1 1 641 . 12 1 1 A 86 86 HIS H H 56 8.880 8.146 0.734 1 1 642 . 12 1 1 A 86 86 HIS HA H 56 4.600 4.690 -0.090 1 1 646 . 12 1 1 A 86 86 HIS C C 56 175.000 175.558 -0.558 1 1 647 . 12 1 1 A 86 86 HIS CA C 56 55.300 56.205 -0.905 1 1 648 . 12 1 1 A 86 86 HIS CB C 56 30.300 32.252 -1.952 1 1 650 . 12 1 1 A 86 86 HIS N N 56 122.500 125.443 -2.943 1 1 651 . 12 1 1 A 87 87 GLY H H 57 7.290 7.511 -0.221 1 1 652 . 12 1 1 A 87 87 GLY HA2 H 57 3.480 3.882 -0.402 1 1 653 . 12 1 1 A 87 87 GLY HA3 H 57 4.170 3.911 0.259 1 1 654 . 12 1 1 A 87 87 GLY C C 57 175.800 174.471 1.329 1 1 655 . 12 1 1 A 87 87 GLY CA C 57 45.100 45.367 -0.267 1 1 656 . 12 1 1 A 87 87 GLY N N 57 105.800 107.122 -1.322 1 1 657 . 12 1 1 A 88 88 HIS H H 58 7.490 7.600 -0.110 1 1 658 . 12 1 1 A 88 88 HIS HA H 58 4.680 4.697 -0.017 1 1 663 . 12 1 1 A 88 88 HIS C C 58 174.200 175.372 -1.172 1 1 664 . 12 1 1 A 88 88 HIS CA C 58 59.900 56.506 3.394 1 1 665 . 12 1 1 A 88 88 HIS CB C 58 30.100 32.071 -1.971 1 1 668 . 12 1 1 A 88 88 HIS N N 58 116.400 116.262 0.138 1 1 669 . 12 1 1 A 89 89 GLY H H 59 7.610 7.513 0.097 1 1 670 . 12 1 1 A 89 89 GLY HA2 H 59 3.000 4.024 -1.024 1 1 671 . 12 1 1 A 89 89 GLY HA3 H 59 3.770 4.036 -0.266 1 1 672 . 12 1 1 A 89 89 GLY C C 59 173.100 173.218 -0.118 1 1 673 . 12 1 1 A 89 89 GLY CA C 59 45.700 43.956 1.744 1 1 674 . 12 1 1 A 89 89 GLY N N 59 108.000 105.907 2.093 1 1 675 . 12 1 1 A 90 90 LEU H H 60 8.430 8.330 0.100 1 1 676 . 12 1 1 A 90 90 LEU HA H 60 4.720 5.121 -0.401 1 1 686 . 12 1 1 A 90 90 LEU C C 60 176.900 176.033 0.867 1 1 687 . 12 1 1 A 90 90 LEU CA C 60 55.900 54.208 1.692 1 1 688 . 12 1 1 A 90 90 LEU CB C 60 42.400 43.011 -0.611 1 1 692 . 12 1 1 A 90 90 LEU N N 60 124.400 121.968 2.432 1 1 693 . 12 1 1 A 91 91 ILE H H 61 8.750 9.995 -1.245 1 1 694 . 12 1 1 A 91 91 ILE HA H 61 4.300 4.756 -0.456 1 1 704 . 12 1 1 A 91 91 ILE C C 61 175.700 175.481 0.219 1 1 705 . 12 1 1 A 91 91 ILE CA C 61 57.300 59.953 -2.653 1 1 706 . 12 1 1 A 91 91 ILE CB C 61 37.900 41.171 -3.271 1 1 710 . 12 1 1 A 91 91 ILE N N 61 128.400 123.582 4.818 1 1 711 . 12 1 1 A 92 92 SER H H 62 8.460 8.737 -0.277 1 1 712 . 12 1 1 A 92 92 SER HA H 62 4.450 4.594 -0.144 1 1 715 . 12 1 1 A 92 92 SER C C 62 176.500 175.250 1.250 1 1 716 . 12 1 1 A 92 92 SER CA C 62 58.600 58.333 0.267 1 1 717 . 12 1 1 A 92 92 SER CB C 62 63.700 64.197 -0.497 1 1 718 . 12 1 1 A 92 92 SER N N 62 121.700 121.319 0.381 1 1 719 . 12 1 1 A 93 93 LYS H H 63 9.040 8.931 0.109 1 1 720 . 12 1 1 A 93 93 LYS HA H 63 3.880 4.332 -0.452 1 1 729 . 12 1 1 A 93 93 LYS C C 63 178.100 178.325 -0.225 1 1 730 . 12 1 1 A 93 93 LYS CA C 63 60.400 58.745 1.655 1 1 731 . 12 1 1 A 93 93 LYS CB C 63 32.300 32.672 -0.372 1 1 735 . 12 1 1 A 93 93 LYS N N 63 126.700 125.405 1.295 1 1 736 . 12 1 1 A 94 94 LYS H H 64 8.040 8.007 0.033 1 1 737 . 12 1 1 A 94 94 LYS HA H 64 4.220 4.274 -0.054 1 1 746 . 12 1 1 A 94 94 LYS C C 64 176.900 176.558 0.342 1 1 747 . 12 1 1 A 94 94 LYS CA C 64 57.900 57.781 0.119 1 1 748 . 12 1 1 A 94 94 LYS CB C 64 32.400 32.209 0.191 1 1 752 . 12 1 1 A 94 94 LYS N N 64 114.800 117.505 -2.705 1 1 753 . 12 1 1 A 95 95 ARG H H 65 7.990 7.494 0.496 1 1 754 . 12 1 1 A 95 95 ARG HA H 65 4.350 4.426 -0.076 1 1 761 . 12 1 1 A 95 95 ARG C C 65 176.100 174.970 1.130 1 1 762 . 12 1 1 A 95 95 ARG CA C 65 56.000 55.382 0.618 1 1 763 . 12 1 1 A 95 95 ARG CB C 65 32.400 30.671 1.729 1 1 766 . 12 1 1 A 95 95 ARG N N 65 116.500 119.252 -2.752 1 1 767 . 12 1 1 A 96 96 VAL H H 66 6.820 7.270 -0.450 1 1 768 . 12 1 1 A 96 96 VAL HA H 66 2.850 4.096 -1.246 1 1 776 . 12 1 1 A 96 96 VAL C C 66 174.400 174.417 -0.017 1 1 777 . 12 1 1 A 96 96 VAL CA C 66 65.200 59.539 5.661 1 1 778 . 12 1 1 A 96 96 VAL CB C 66 32.300 33.404 -1.104 1 1 781 . 12 1 1 A 96 96 VAL N N 66 120.000 121.405 -1.405 1 1 782 . 12 1 1 A 97 97 GLU H H 67 7.290 8.270 -0.980 1 1 783 . 12 1 1 A 97 97 GLU HA H 67 4.380 4.504 -0.124 1 1 788 . 12 1 1 A 97 97 GLU C C 67 173.800 174.880 -1.080 1 1 789 . 12 1 1 A 97 97 GLU CA C 67 54.500 54.462 0.038 1 1 790 . 12 1 1 A 97 97 GLU CB C 67 30.700 31.075 -0.375 1 1 792 . 12 1 1 A 97 97 GLU N N 67 126.200 126.525 -0.325 1 1 793 . 12 1 1 A 98 98 PHE H H 68 8.350 9.013 -0.663 1 1 794 . 12 1 1 A 98 98 PHE HA H 68 5.400 5.490 -0.090 1 1 802 . 12 1 1 A 98 98 PHE C C 68 176.200 175.870 0.330 1 1 803 . 12 1 1 A 98 98 PHE CA C 68 57.800 57.139 0.661 1 1 804 . 12 1 1 A 98 98 PHE CB C 68 41.100 40.109 0.991 1 1 810 . 12 1 1 A 98 98 PHE N N 68 124.500 126.916 -2.416 1 1 811 . 12 1 1 A 99 99 VAL H H 69 8.800 8.981 -0.181 1 1 812 . 12 1 1 A 99 99 VAL HA H 69 4.720 4.932 -0.212 1 1 820 . 12 1 1 A 99 99 VAL C C 69 175.100 175.515 -0.415 1 1 821 . 12 1 1 A 99 99 VAL CA C 69 58.900 59.880 -0.980 1 1 822 . 12 1 1 A 99 99 VAL CB C 69 35.700 34.489 1.211 1 1 825 . 12 1 1 A 99 99 VAL N N 69 115.600 118.331 -2.731 1 1 826 . 12 1 1 A 100 100 LEU H H 70 8.510 8.646 -0.136 1 1 827 . 12 1 1 A 100 100 LEU HA H 70 4.460 4.387 0.073 1 1 837 . 12 1 1 A 100 100 LEU C C 70 176.500 178.200 -1.700 1 1 838 . 12 1 1 A 100 100 LEU CA C 70 55.800 54.992 0.808 1 1 839 . 12 1 1 A 100 100 LEU CB C 70 41.800 41.919 -0.119 1 1 843 . 12 1 1 A 100 100 LEU N N 70 122.100 126.022 -3.922 1 1 12 . 13 1 1 A 32 32 GLU H H 2 8.370 7.921 0.449 1 1 13 . 13 1 1 A 32 32 GLU HA H 2 4.280 4.264 0.016 1 1 18 . 13 1 1 A 32 32 GLU C C 2 175.100 175.986 -0.886 1 1 19 . 13 1 1 A 32 32 GLU CA C 2 56.100 56.910 -0.810 1 1 20 . 13 1 1 A 32 32 GLU CB C 2 30.700 29.928 0.772 1 1 22 . 13 1 1 A 32 32 GLU N N 2 122.200 118.622 3.578 1 1 23 . 13 1 1 A 33 33 LEU H H 3 8.530 8.633 -0.103 1 1 24 . 13 1 1 A 33 33 LEU HA H 3 4.600 4.200 0.400 1 1 34 . 13 1 1 A 33 33 LEU C C 3 175.700 176.183 -0.483 1 1 35 . 13 1 1 A 33 33 LEU CA C 3 53.700 54.504 -0.804 1 1 36 . 13 1 1 A 33 33 LEU CB C 3 44.800 42.464 2.336 1 1 40 . 13 1 1 A 33 33 LEU N N 3 123.500 126.150 -2.650 1 1 41 . 13 1 1 A 34 34 HIS H H 4 8.420 8.758 -0.338 1 1 42 . 13 1 1 A 34 34 HIS HA H 4 4.820 5.248 -0.428 1 1 46 . 13 1 1 A 34 34 HIS C C 4 173.500 174.284 -0.784 1 1 47 . 13 1 1 A 34 34 HIS CA C 4 55.300 54.233 1.067 1 1 48 . 13 1 1 A 34 34 HIS CB C 4 32.300 33.190 -0.890 1 1 50 . 13 1 1 A 34 34 HIS N N 4 119.600 119.673 -0.073 1 1 51 . 13 1 1 A 35 35 CYS H H 5 9.320 8.964 0.356 1 1 52 . 13 1 1 A 35 35 CYS HA H 5 4.310 4.578 -0.268 1 1 55 . 13 1 1 A 35 35 CYS CA C 5 57.300 56.564 0.736 1 1 56 . 13 1 1 A 35 35 CYS CB C 5 31.900 28.689 3.211 1 1 57 . 13 1 1 A 35 35 CYS N N 5 125.600 120.817 4.783 1 1 58 . 13 1 1 A 36 36 PRO HA H 6 4.460 4.356 0.104 1 1 65 . 13 1 1 A 36 36 PRO C C 6 177.000 179.195 -2.195 1 1 66 . 13 1 1 A 36 36 PRO CA C 6 64.200 65.540 -1.340 1 1 67 . 13 1 1 A 36 36 PRO CB C 6 32.300 31.841 0.459 1 1 70 . 13 1 1 A 37 37 GLN H H 7 9.280 8.118 1.162 1 1 71 . 13 1 1 A 37 37 GLN HA H 7 4.510 4.083 0.427 1 1 78 . 13 1 1 A 37 37 GLN C C 7 177.600 177.527 0.073 1 1 79 . 13 1 1 A 37 37 GLN CA C 7 57.400 59.014 -1.614 1 1 80 . 13 1 1 A 37 37 GLN CB C 7 29.900 28.672 1.228 1 1 83 . 13 1 1 A 37 37 GLN N N 7 119.800 116.648 3.152 1 1 85 . 13 1 1 A 38 38 CYS H H 8 8.770 7.414 1.356 1 1 86 . 13 1 1 A 38 38 CYS HA H 8 5.040 4.448 0.592 1 1 89 . 13 1 1 A 38 38 CYS C C 8 176.400 174.479 1.921 1 1 90 . 13 1 1 A 38 38 CYS CA C 8 59.200 58.627 0.573 1 1 91 . 13 1 1 A 38 38 CYS CB C 8 32.800 27.947 4.853 1 1 92 . 13 1 1 A 38 38 CYS N N 8 119.800 114.618 5.182 1 1 93 . 13 1 1 A 39 39 GLN H H 9 8.210 8.250 -0.040 1 1 94 . 13 1 1 A 39 39 GLN HA H 9 4.170 3.899 0.271 1 1 101 . 13 1 1 A 39 39 GLN C C 9 174.700 174.391 0.309 1 1 102 . 13 1 1 A 39 39 GLN CA C 9 59.100 56.904 2.196 1 1 103 . 13 1 1 A 39 39 GLN CB C 9 26.100 26.985 -0.885 1 1 106 . 13 1 1 A 39 39 GLN N N 9 116.200 117.242 -1.042 1 1 108 . 13 1 1 A 40 40 HIS H H 10 8.670 8.100 0.570 1 1 109 . 13 1 1 A 40 40 HIS HA H 10 4.540 5.134 -0.594 1 1 113 . 13 1 1 A 40 40 HIS C C 10 175.200 174.171 1.029 1 1 114 . 13 1 1 A 40 40 HIS CA C 10 58.000 54.520 3.480 1 1 115 . 13 1 1 A 40 40 HIS CB C 10 31.200 34.188 -2.988 1 1 117 . 13 1 1 A 40 40 HIS N N 10 123.200 116.582 6.618 1 1 118 . 13 1 1 A 41 41 VAL H H 11 8.180 8.362 -0.182 1 1 119 . 13 1 1 A 41 41 VAL HA H 11 3.880 4.240 -0.360 1 1 127 . 13 1 1 A 41 41 VAL C C 11 176.300 174.904 1.396 1 1 128 . 13 1 1 A 41 41 VAL CA C 11 64.100 63.025 1.075 1 1 129 . 13 1 1 A 41 41 VAL CB C 11 32.100 32.829 -0.729 1 1 132 . 13 1 1 A 41 41 VAL N N 11 123.400 121.830 1.570 1 1 133 . 13 1 1 A 42 42 LEU H H 12 8.340 8.730 -0.390 1 1 134 . 13 1 1 A 42 42 LEU HA H 12 4.480 5.103 -0.623 1 1 144 . 13 1 1 A 42 42 LEU C C 12 176.700 175.858 0.842 1 1 145 . 13 1 1 A 42 42 LEU CA C 12 54.300 53.890 0.410 1 1 146 . 13 1 1 A 42 42 LEU CB C 12 43.800 41.931 1.869 1 1 150 . 13 1 1 A 42 42 LEU N N 12 126.600 130.361 -3.761 1 1 151 . 13 1 1 A 43 43 ASP H H 13 8.660 8.787 -0.127 1 1 152 . 13 1 1 A 43 43 ASP HA H 13 4.910 4.759 0.151 1 1 155 . 13 1 1 A 43 43 ASP C C 13 175.700 175.578 0.122 1 1 156 . 13 1 1 A 43 43 ASP CA C 13 53.800 54.652 -0.852 1 1 157 . 13 1 1 A 43 43 ASP CB C 13 42.400 40.879 1.521 1 1 158 . 13 1 1 A 43 43 ASP N N 13 121.800 125.837 -4.037 1 1 159 . 13 1 1 A 44 44 GLN H H 14 8.740 8.570 0.170 1 1 160 . 13 1 1 A 44 44 GLN HA H 14 4.800 4.396 0.404 1 1 167 . 13 1 1 A 44 44 GLN C C 14 175.000 175.128 -0.128 1 1 168 . 13 1 1 A 44 44 GLN CA C 14 55.700 55.094 0.606 1 1 169 . 13 1 1 A 44 44 GLN CB C 14 30.600 28.046 2.554 1 1 172 . 13 1 1 A 44 44 GLN N N 14 122.600 125.172 -2.572 1 1 174 . 13 1 1 A 45 45 ASP H H 15 8.460 8.585 -0.125 1 1 175 . 13 1 1 A 45 45 ASP HA H 15 4.640 4.759 -0.119 1 1 178 . 13 1 1 A 45 45 ASP CA C 15 54.000 55.413 -1.413 1 1 179 . 13 1 1 A 45 45 ASP CB C 15 42.800 41.960 0.840 1 1 180 . 13 1 1 A 45 45 ASP N N 15 122.800 126.888 -4.088 1 1 181 . 13 1 1 A 46 46 ASN HA H 16 4.330 5.118 -0.788 1 1 186 . 13 1 1 A 46 46 ASN CA C 16 54.400 52.064 2.336 1 1 187 . 13 1 1 A 46 46 ASN CB C 16 38.500 40.652 -2.152 1 1 189 . 13 1 1 A 47 47 GLY H H 17 8.360 8.671 -0.311 1 1 190 . 13 1 1 A 47 47 GLY HA2 H 17 2.960 3.746 -0.786 1 1 191 . 13 1 1 A 47 47 GLY HA3 H 17 3.270 3.937 -0.667 1 1 192 . 13 1 1 A 47 47 GLY C C 17 173.500 173.842 -0.342 1 1 193 . 13 1 1 A 47 47 GLY CA C 17 45.500 45.663 -0.163 1 1 194 . 13 1 1 A 47 47 GLY N N 17 106.800 111.861 -5.061 1 1 195 . 13 1 1 A 48 48 HIS H H 18 7.940 7.738 0.202 1 1 196 . 13 1 1 A 48 48 HIS HA H 18 5.050 4.964 0.086 1 1 201 . 13 1 1 A 48 48 HIS C C 18 173.400 173.644 -0.244 1 1 202 . 13 1 1 A 48 48 HIS CA C 18 54.700 54.465 0.235 1 1 203 . 13 1 1 A 48 48 HIS CB C 18 32.400 33.780 -1.380 1 1 205 . 13 1 1 A 48 48 HIS N N 18 119.100 118.644 0.456 1 1 206 . 13 1 1 A 49 49 ALA H H 19 8.940 8.129 0.811 1 1 207 . 13 1 1 A 49 49 ALA HA H 19 5.180 5.131 0.049 1 1 211 . 13 1 1 A 49 49 ALA C C 19 175.300 176.148 -0.848 1 1 212 . 13 1 1 A 49 49 ALA CA C 19 50.600 50.467 0.133 1 1 213 . 13 1 1 A 49 49 ALA CB C 19 22.200 21.170 1.030 1 1 214 . 13 1 1 A 49 49 ALA N N 19 124.700 122.634 2.066 1 1 215 . 13 1 1 A 50 50 ARG H H 20 8.540 8.471 0.069 1 1 216 . 13 1 1 A 50 50 ARG HA H 20 5.180 5.497 -0.317 1 1 223 . 13 1 1 A 50 50 ARG C C 20 174.400 174.628 -0.228 1 1 224 . 13 1 1 A 50 50 ARG CA C 20 54.200 54.056 0.144 1 1 225 . 13 1 1 A 50 50 ARG CB C 20 34.200 33.667 0.533 1 1 228 . 13 1 1 A 50 50 ARG N N 20 120.000 121.281 -1.281 1 1 229 . 13 1 1 A 51 51 CYS H H 21 8.940 9.337 -0.397 1 1 230 . 13 1 1 A 51 51 CYS HA H 21 4.660 5.196 -0.536 1 1 233 . 13 1 1 A 51 51 CYS C C 21 178.000 173.637 4.363 1 1 234 . 13 1 1 A 51 51 CYS CA C 21 59.100 57.415 1.685 1 1 235 . 13 1 1 A 51 51 CYS CB C 21 31.700 28.239 3.461 1 1 236 . 13 1 1 A 51 51 CYS N N 21 127.700 124.753 2.947 1 1 237 . 13 1 1 A 52 52 ARG H H 22 9.320 8.556 0.764 1 1 238 . 13 1 1 A 52 52 ARG HA H 22 4.130 4.466 -0.336 1 1 245 . 13 1 1 A 52 52 ARG C C 22 176.400 175.599 0.801 1 1 246 . 13 1 1 A 52 52 ARG CA C 22 57.900 56.206 1.694 1 1 247 . 13 1 1 A 52 52 ARG CB C 22 30.300 29.349 0.951 1 1 250 . 13 1 1 A 52 52 ARG N N 22 130.200 126.175 4.025 1 1 251 . 13 1 1 A 53 53 SER H H 23 8.720 8.383 0.337 1 1 252 . 13 1 1 A 53 53 SER HA H 23 4.360 4.516 -0.156 1 1 255 . 13 1 1 A 53 53 SER C C 23 176.000 174.481 1.519 1 1 256 . 13 1 1 A 53 53 SER CA C 23 59.900 59.417 0.483 1 1 257 . 13 1 1 A 53 53 SER CB C 23 62.900 64.730 -1.830 1 1 258 . 13 1 1 A 53 53 SER N N 23 116.800 117.547 -0.747 1 1 259 . 13 1 1 A 54 54 CYS H H 24 9.290 7.903 1.387 1 1 260 . 13 1 1 A 54 54 CYS C C 24 177.200 175.978 1.222 1 1 261 . 13 1 1 A 54 54 CYS N N 24 121.000 117.220 3.780 1 1 262 . 13 1 1 A 55 55 GLY H H 25 7.630 7.764 -0.134 1 1 263 . 13 1 1 A 55 55 GLY HA2 H 25 3.810 3.459 0.351 1 1 264 . 13 1 1 A 55 55 GLY HA3 H 25 4.220 3.722 0.498 1 1 265 . 13 1 1 A 55 55 GLY CA C 25 46.000 45.401 0.599 1 1 266 . 13 1 1 A 55 55 GLY N N 25 111.500 110.680 0.820 1 1 267 . 13 1 1 A 56 56 GLU HA H 26 4.290 4.386 -0.096 1 1 272 . 13 1 1 A 56 56 GLU C C 26 175.000 175.003 -0.003 1 1 273 . 13 1 1 A 56 56 GLU CA C 26 57.500 55.175 2.325 1 1 274 . 13 1 1 A 56 56 GLU CB C 26 30.300 30.262 0.038 1 1 275 . 13 1 1 A 57 57 PHE H H 27 8.610 8.892 -0.282 1 1 276 . 13 1 1 A 57 57 PHE HA H 27 5.210 5.048 0.162 1 1 284 . 13 1 1 A 57 57 PHE C C 27 175.000 174.506 0.494 1 1 285 . 13 1 1 A 57 57 PHE CA C 27 57.100 56.369 0.731 1 1 286 . 13 1 1 A 57 57 PHE CB C 27 40.800 42.027 -1.227 1 1 292 . 13 1 1 A 57 57 PHE N N 27 124.500 126.263 -1.763 1 1 293 . 13 1 1 A 58 58 ILE H H 28 8.730 9.227 -0.497 1 1 294 . 13 1 1 A 58 58 ILE HA H 28 4.300 4.573 -0.273 1 1 304 . 13 1 1 A 58 58 ILE C C 28 174.600 175.094 -0.494 1 1 305 . 13 1 1 A 58 58 ILE CA C 28 59.700 60.287 -0.587 1 1 306 . 13 1 1 A 58 58 ILE CB C 28 41.700 39.197 2.503 1 1 310 . 13 1 1 A 58 58 ILE N N 28 126.100 123.008 3.092 1 1 311 . 13 1 1 A 59 59 GLU H H 29 8.640 8.650 -0.010 1 1 312 . 13 1 1 A 59 59 GLU HA H 29 4.290 4.146 0.144 1 1 317 . 13 1 1 A 59 59 GLU C C 29 175.600 176.228 -0.628 1 1 318 . 13 1 1 A 59 59 GLU CA C 29 56.400 56.457 -0.057 1 1 319 . 13 1 1 A 59 59 GLU CB C 29 30.300 29.340 0.960 1 1 321 . 13 1 1 A 59 59 GLU N N 29 127.100 128.068 -0.968 1 1 322 . 13 1 1 A 60 60 MET H H 30 8.410 8.765 -0.355 1 1 323 . 13 1 1 A 60 60 MET HA H 30 4.860 5.375 -0.515 1 1 331 . 13 1 1 A 60 60 MET C C 30 175.200 175.602 -0.402 1 1 332 . 13 1 1 A 60 60 MET CA C 30 55.300 53.712 1.588 1 1 333 . 13 1 1 A 60 60 MET CB C 30 35.300 32.801 2.499 1 1 336 . 13 1 1 A 60 60 MET N N 30 123.800 124.781 -0.981 1 1 337 . 13 1 1 A 61 61 LYS H H 31 9.180 9.046 0.134 1 1 338 . 13 1 1 A 61 61 LYS HA H 31 4.650 4.759 -0.109 1 1 347 . 13 1 1 A 61 61 LYS C C 31 174.300 176.490 -2.190 1 1 348 . 13 1 1 A 61 61 LYS CA C 31 55.200 55.847 -0.647 1 1 349 . 13 1 1 A 61 61 LYS CB C 31 34.400 33.525 0.875 1 1 353 . 13 1 1 A 61 61 LYS N N 31 122.600 126.417 -3.817 1 1 354 . 13 1 1 A 62 62 ALA H H 32 8.350 8.733 -0.383 1 1 355 . 13 1 1 A 62 62 ALA HA H 32 4.210 4.555 -0.345 1 1 359 . 13 1 1 A 62 62 ALA C C 32 176.000 176.973 -0.973 1 1 360 . 13 1 1 A 62 62 ALA CA C 32 50.900 51.598 -0.698 1 1 361 . 13 1 1 A 62 62 ALA CB C 32 21.100 19.176 1.924 1 1 362 . 13 1 1 A 62 62 ALA N N 32 127.200 129.068 -1.868 1 1 363 . 13 1 1 A 63 63 LEU H H 33 9.180 8.681 0.499 1 1 364 . 13 1 1 A 63 63 LEU HA H 33 4.610 4.992 -0.382 1 1 374 . 13 1 1 A 63 63 LEU C C 33 175.000 175.686 -0.686 1 1 375 . 13 1 1 A 63 63 LEU CA C 33 52.800 53.341 -0.541 1 1 376 . 13 1 1 A 63 63 LEU CB C 33 44.200 44.833 -0.633 1 1 380 . 13 1 1 A 63 63 LEU N N 33 125.100 123.313 1.787 1 1 381 . 13 1 1 A 64 64 CYS H H 34 8.050 8.454 -0.404 1 1 382 . 13 1 1 A 64 64 CYS HA H 34 4.370 4.517 -0.147 1 1 385 . 13 1 1 A 64 64 CYS CA C 34 56.500 57.412 -0.912 1 1 386 . 13 1 1 A 64 64 CYS CB C 34 31.500 28.324 3.176 1 1 387 . 13 1 1 A 64 64 CYS N N 34 123.400 121.409 1.991 1 1 388 . 13 1 1 A 65 65 PRO HA H 35 4.240 4.248 -0.008 1 1 395 . 13 1 1 A 65 65 PRO C C 35 175.500 177.696 -2.196 1 1 396 . 13 1 1 A 65 65 PRO CA C 35 63.800 65.274 -1.474 1 1 397 . 13 1 1 A 65 65 PRO CB C 35 32.000 31.648 0.352 1 1 400 . 13 1 1 A 66 66 ASP H H 36 8.790 8.213 0.577 1 1 401 . 13 1 1 A 66 66 ASP HA H 36 4.520 4.229 0.291 1 1 404 . 13 1 1 A 66 66 ASP C C 36 176.600 177.984 -1.384 1 1 405 . 13 1 1 A 66 66 ASP CA C 36 56.300 56.848 -0.548 1 1 406 . 13 1 1 A 66 66 ASP CB C 36 40.800 40.545 0.255 1 1 407 . 13 1 1 A 66 66 ASP N N 36 121.700 115.860 5.840 1 1 408 . 13 1 1 A 67 67 CYS H H 37 7.750 7.768 -0.018 1 1 409 . 13 1 1 A 67 67 CYS HA H 37 4.900 4.278 0.622 1 1 412 . 13 1 1 A 67 67 CYS C C 37 175.800 175.221 0.579 1 1 413 . 13 1 1 A 67 67 CYS CA C 37 58.200 60.481 -2.281 1 1 414 . 13 1 1 A 67 67 CYS CB C 37 32.800 28.384 4.416 1 1 415 . 13 1 1 A 67 67 CYS N N 37 116.000 117.042 -1.042 1 1 416 . 13 1 1 A 68 68 HIS H H 38 7.930 7.797 0.133 1 1 417 . 13 1 1 A 68 68 HIS HA H 38 4.490 4.629 -0.139 1 1 421 . 13 1 1 A 68 68 HIS C C 38 172.900 174.374 -1.474 1 1 422 . 13 1 1 A 68 68 HIS CA C 38 57.600 57.163 0.437 1 1 423 . 13 1 1 A 68 68 HIS CB C 38 26.600 26.616 -0.016 1 1 425 . 13 1 1 A 68 68 HIS N N 38 118.100 115.088 3.012 1 1 426 . 13 1 1 A 69 69 GLN H H 39 7.650 7.955 -0.305 1 1 427 . 13 1 1 A 69 69 GLN HA H 39 4.830 4.484 0.346 1 1 434 . 13 1 1 A 69 69 GLN CA C 39 53.600 54.240 -0.640 1 1 435 . 13 1 1 A 69 69 GLN CB C 39 28.500 28.181 0.319 1 1 438 . 13 1 1 A 69 69 GLN N N 39 116.700 118.846 -2.146 1 1 440 . 13 1 1 A 70 70 PRO HA H 40 4.680 4.561 0.119 1 1 447 . 13 1 1 A 70 70 PRO C C 40 176.700 177.042 -0.342 1 1 448 . 13 1 1 A 70 70 PRO CA C 40 63.900 63.181 0.719 1 1 449 . 13 1 1 A 70 70 PRO CB C 40 32.200 31.945 0.255 1 1 452 . 13 1 1 A 71 71 LEU H H 41 8.240 8.006 0.234 1 1 453 . 13 1 1 A 71 71 LEU HA H 41 4.550 4.388 0.162 1 1 463 . 13 1 1 A 71 71 LEU C C 41 177.700 177.089 0.611 1 1 464 . 13 1 1 A 71 71 LEU CA C 41 54.600 55.003 -0.403 1 1 465 . 13 1 1 A 71 71 LEU CB C 41 43.500 42.722 0.778 1 1 469 . 13 1 1 A 71 71 LEU N N 41 124.600 124.037 0.563 1 1 470 . 13 1 1 A 72 72 GLN H H 42 9.240 8.523 0.717 1 1 471 . 13 1 1 A 72 72 GLN HA H 42 4.540 4.661 -0.121 1 1 478 . 13 1 1 A 72 72 GLN C C 42 175.000 175.300 -0.300 1 1 479 . 13 1 1 A 72 72 GLN CA C 42 55.600 55.789 -0.189 1 1 480 . 13 1 1 A 72 72 GLN CB C 42 29.700 29.363 0.337 1 1 483 . 13 1 1 A 72 72 GLN N N 42 122.000 123.573 -1.573 1 1 485 . 13 1 1 A 73 73 VAL H H 43 8.570 8.697 -0.127 1 1 486 . 13 1 1 A 73 73 VAL HA H 43 4.310 4.007 0.303 1 1 494 . 13 1 1 A 73 73 VAL C C 43 175.700 175.278 0.422 1 1 495 . 13 1 1 A 73 73 VAL CA C 43 62.300 63.039 -0.739 1 1 496 . 13 1 1 A 73 73 VAL CB C 43 32.100 31.103 0.997 1 1 499 . 13 1 1 A 73 73 VAL N N 43 126.600 127.902 -1.302 1 1 500 . 13 1 1 A 74 74 LEU H H 44 9.010 9.257 -0.247 1 1 501 . 13 1 1 A 74 74 LEU HA H 44 4.540 4.733 -0.193 1 1 511 . 13 1 1 A 74 74 LEU C C 44 175.700 175.728 -0.028 1 1 512 . 13 1 1 A 74 74 LEU CA C 44 53.600 54.335 -0.735 1 1 513 . 13 1 1 A 74 74 LEU CB C 44 42.600 40.792 1.808 1 1 517 . 13 1 1 A 74 74 LEU N N 44 130.500 129.584 0.916 1 1 518 . 13 1 1 A 75 75 LYS H H 45 8.480 8.443 0.037 1 1 519 . 13 1 1 A 75 75 LYS HA H 45 4.880 4.819 0.061 1 1 528 . 13 1 1 A 75 75 LYS C C 45 175.700 175.038 0.662 1 1 529 . 13 1 1 A 75 75 LYS CA C 45 55.800 55.308 0.492 1 1 530 . 13 1 1 A 75 75 LYS CB C 45 33.800 31.993 1.807 1 1 534 . 13 1 1 A 75 75 LYS N N 45 124.100 124.666 -0.566 1 1 535 . 13 1 1 A 76 76 ALA H H 46 8.250 8.743 -0.493 1 1 536 . 13 1 1 A 76 76 ALA HA H 46 4.560 4.548 0.012 1 1 540 . 13 1 1 A 76 76 ALA CA C 46 52.100 50.546 1.554 1 1 541 . 13 1 1 A 76 76 ALA CB C 46 20.900 18.877 2.023 1 1 542 . 13 1 1 A 76 76 ALA N N 46 126.600 129.153 -2.553 1 1 543 . 13 1 1 A 77 77 CYS HA H 47 4.140 4.067 0.073 1 1 546 . 13 1 1 A 77 77 CYS CA C 47 59.900 61.744 -1.844 1 1 547 . 13 1 1 A 77 77 CYS CB C 47 25.900 26.245 -0.345 1 1 548 . 13 1 1 A 78 78 GLY HA2 H 48 3.720 3.973 -0.253 1 1 549 . 13 1 1 A 78 78 GLY HA3 H 48 4.110 3.975 0.135 1 1 550 . 13 1 1 A 78 78 GLY C C 48 173.300 173.799 -0.499 1 1 551 . 13 1 1 A 78 78 GLY CA C 48 45.600 45.319 0.281 1 1 552 . 13 1 1 A 79 79 ALA H H 49 7.830 7.513 0.317 1 1 553 . 13 1 1 A 79 79 ALA HA H 49 4.660 4.666 -0.006 1 1 557 . 13 1 1 A 79 79 ALA C C 49 176.200 175.941 0.259 1 1 558 . 13 1 1 A 79 79 ALA CA C 49 51.300 50.415 0.885 1 1 559 . 13 1 1 A 79 79 ALA CB C 49 21.400 22.701 -1.301 1 1 560 . 13 1 1 A 79 79 ALA N N 49 124.100 123.293 0.807 1 1 561 . 13 1 1 A 80 80 VAL H H 50 8.090 8.780 -0.690 1 1 562 . 13 1 1 A 80 80 VAL HA H 50 4.630 4.910 -0.280 1 1 570 . 13 1 1 A 80 80 VAL C C 50 174.300 174.187 0.113 1 1 571 . 13 1 1 A 80 80 VAL CA C 50 61.500 61.106 0.394 1 1 572 . 13 1 1 A 80 80 VAL CB C 50 34.200 34.319 -0.119 1 1 575 . 13 1 1 A 80 80 VAL N N 50 119.800 121.003 -1.203 1 1 576 . 13 1 1 A 81 81 ASP H H 51 8.550 9.215 -0.665 1 1 577 . 13 1 1 A 81 81 ASP HA H 51 5.080 5.170 -0.090 1 1 580 . 13 1 1 A 81 81 ASP C C 51 173.600 174.280 -0.680 1 1 581 . 13 1 1 A 81 81 ASP CA C 51 52.900 52.711 0.189 1 1 582 . 13 1 1 A 81 81 ASP CB C 51 45.500 44.102 1.398 1 1 583 . 13 1 1 A 81 81 ASP N N 51 125.500 127.273 -1.773 1 1 584 . 13 1 1 A 82 82 TYR H H 52 8.970 8.758 0.212 1 1 585 . 13 1 1 A 82 82 TYR HA H 52 5.140 5.496 -0.356 1 1 592 . 13 1 1 A 82 82 TYR C C 52 174.600 174.368 0.232 1 1 593 . 13 1 1 A 82 82 TYR CA C 52 57.400 56.234 1.166 1 1 594 . 13 1 1 A 82 82 TYR CB C 52 41.200 40.187 1.013 1 1 599 . 13 1 1 A 82 82 TYR N N 52 118.700 118.678 0.022 1 1 600 . 13 1 1 A 83 83 PHE H H 53 9.210 9.058 0.152 1 1 601 . 13 1 1 A 83 83 PHE HA H 53 5.080 5.274 -0.194 1 1 609 . 13 1 1 A 83 83 PHE C C 53 173.200 173.848 -0.648 1 1 610 . 13 1 1 A 83 83 PHE CA C 53 56.600 56.785 -0.185 1 1 611 . 13 1 1 A 83 83 PHE CB C 53 44.400 41.979 2.421 1 1 617 . 13 1 1 A 83 83 PHE N N 53 123.300 125.652 -2.352 1 1 618 . 13 1 1 A 84 84 CYS H H 54 9.130 8.589 0.541 1 1 619 . 13 1 1 A 84 84 CYS HA H 54 4.820 4.522 0.298 1 1 622 . 13 1 1 A 84 84 CYS C C 54 175.900 172.864 3.036 1 1 623 . 13 1 1 A 84 84 CYS CA C 54 58.300 57.305 0.995 1 1 624 . 13 1 1 A 84 84 CYS CB C 54 29.700 27.428 2.272 1 1 625 . 13 1 1 A 84 84 CYS N N 54 131.000 127.123 3.877 1 1 626 . 13 1 1 A 85 85 GLN H H 55 9.500 8.560 0.940 1 1 627 . 13 1 1 A 85 85 GLN HA H 55 4.200 3.975 0.225 1 1 634 . 13 1 1 A 85 85 GLN C C 55 174.700 175.403 -0.703 1 1 635 . 13 1 1 A 85 85 GLN CA C 55 56.700 55.429 1.271 1 1 636 . 13 1 1 A 85 85 GLN CB C 55 29.000 28.432 0.568 1 1 639 . 13 1 1 A 85 85 GLN N N 55 129.000 127.837 1.163 1 1 641 . 13 1 1 A 86 86 HIS H H 56 8.880 8.052 0.828 1 1 642 . 13 1 1 A 86 86 HIS HA H 56 4.600 4.631 -0.031 1 1 646 . 13 1 1 A 86 86 HIS C C 56 175.000 175.616 -0.616 1 1 647 . 13 1 1 A 86 86 HIS CA C 56 55.300 55.882 -0.582 1 1 648 . 13 1 1 A 86 86 HIS CB C 56 30.300 32.044 -1.744 1 1 650 . 13 1 1 A 86 86 HIS N N 56 122.500 125.671 -3.171 1 1 651 . 13 1 1 A 87 87 GLY H H 57 7.290 7.605 -0.315 1 1 652 . 13 1 1 A 87 87 GLY HA2 H 57 3.480 3.900 -0.420 1 1 653 . 13 1 1 A 87 87 GLY HA3 H 57 4.170 3.962 0.208 1 1 654 . 13 1 1 A 87 87 GLY C C 57 175.800 174.902 0.898 1 1 655 . 13 1 1 A 87 87 GLY CA C 57 45.100 45.159 -0.059 1 1 656 . 13 1 1 A 87 87 GLY N N 57 105.800 107.600 -1.800 1 1 657 . 13 1 1 A 88 88 HIS H H 58 7.490 7.582 -0.092 1 1 658 . 13 1 1 A 88 88 HIS HA H 58 4.680 4.641 0.039 1 1 663 . 13 1 1 A 88 88 HIS C C 58 174.200 175.486 -1.286 1 1 664 . 13 1 1 A 88 88 HIS CA C 58 59.900 56.245 3.655 1 1 665 . 13 1 1 A 88 88 HIS CB C 58 30.100 30.984 -0.884 1 1 668 . 13 1 1 A 88 88 HIS N N 58 116.400 116.213 0.187 1 1 669 . 13 1 1 A 89 89 GLY H H 59 7.610 7.918 -0.308 1 1 670 . 13 1 1 A 89 89 GLY HA2 H 59 3.000 4.101 -1.101 1 1 671 . 13 1 1 A 89 89 GLY HA3 H 59 3.770 4.234 -0.464 1 1 672 . 13 1 1 A 89 89 GLY C C 59 173.100 173.324 -0.224 1 1 673 . 13 1 1 A 89 89 GLY CA C 59 45.700 44.794 0.906 1 1 674 . 13 1 1 A 89 89 GLY N N 59 108.000 107.337 0.663 1 1 675 . 13 1 1 A 90 90 LEU H H 60 8.430 8.423 0.007 1 1 676 . 13 1 1 A 90 90 LEU HA H 60 4.720 5.051 -0.331 1 1 686 . 13 1 1 A 90 90 LEU C C 60 176.900 175.767 1.133 1 1 687 . 13 1 1 A 90 90 LEU CA C 60 55.900 54.085 1.815 1 1 688 . 13 1 1 A 90 90 LEU CB C 60 42.400 43.287 -0.887 1 1 692 . 13 1 1 A 90 90 LEU N N 60 124.400 121.749 2.651 1 1 693 . 13 1 1 A 91 91 ILE H H 61 8.750 9.413 -0.663 1 1 694 . 13 1 1 A 91 91 ILE HA H 61 4.300 4.632 -0.332 1 1 704 . 13 1 1 A 91 91 ILE C C 61 175.700 175.787 -0.087 1 1 705 . 13 1 1 A 91 91 ILE CA C 61 57.300 60.232 -2.932 1 1 706 . 13 1 1 A 91 91 ILE CB C 61 37.900 38.605 -0.705 1 1 710 . 13 1 1 A 91 91 ILE N N 61 128.400 125.633 2.767 1 1 711 . 13 1 1 A 92 92 SER H H 62 8.460 8.741 -0.281 1 1 712 . 13 1 1 A 92 92 SER HA H 62 4.450 4.579 -0.129 1 1 715 . 13 1 1 A 92 92 SER C C 62 176.500 175.583 0.917 1 1 716 . 13 1 1 A 92 92 SER CA C 62 58.600 58.165 0.435 1 1 717 . 13 1 1 A 92 92 SER CB C 62 63.700 64.415 -0.715 1 1 718 . 13 1 1 A 92 92 SER N N 62 121.700 123.007 -1.307 1 1 719 . 13 1 1 A 93 93 LYS H H 63 9.040 9.017 0.023 1 1 720 . 13 1 1 A 93 93 LYS HA H 63 3.880 4.097 -0.217 1 1 729 . 13 1 1 A 93 93 LYS C C 63 178.100 177.722 0.378 1 1 730 . 13 1 1 A 93 93 LYS CA C 63 60.400 58.706 1.694 1 1 731 . 13 1 1 A 93 93 LYS CB C 63 32.300 32.004 0.296 1 1 735 . 13 1 1 A 93 93 LYS N N 63 126.700 124.954 1.746 1 1 736 . 13 1 1 A 94 94 LYS H H 64 8.040 8.112 -0.072 1 1 737 . 13 1 1 A 94 94 LYS HA H 64 4.220 4.356 -0.136 1 1 746 . 13 1 1 A 94 94 LYS C C 64 176.900 177.225 -0.325 1 1 747 . 13 1 1 A 94 94 LYS CA C 64 57.900 56.971 0.929 1 1 748 . 13 1 1 A 94 94 LYS CB C 64 32.400 32.461 -0.061 1 1 752 . 13 1 1 A 94 94 LYS N N 64 114.800 117.723 -2.923 1 1 753 . 13 1 1 A 95 95 ARG H H 65 7.990 8.136 -0.146 1 1 754 . 13 1 1 A 95 95 ARG HA H 65 4.350 4.412 -0.062 1 1 761 . 13 1 1 A 95 95 ARG C C 65 176.100 175.763 0.337 1 1 762 . 13 1 1 A 95 95 ARG CA C 65 56.000 56.715 -0.715 1 1 763 . 13 1 1 A 95 95 ARG CB C 65 32.400 30.660 1.740 1 1 766 . 13 1 1 A 95 95 ARG N N 65 116.500 118.628 -2.128 1 1 767 . 13 1 1 A 96 96 VAL H H 66 6.820 7.278 -0.458 1 1 768 . 13 1 1 A 96 96 VAL HA H 66 2.850 3.960 -1.110 1 1 776 . 13 1 1 A 96 96 VAL C C 66 174.400 174.823 -0.423 1 1 777 . 13 1 1 A 96 96 VAL CA C 66 65.200 61.499 3.701 1 1 778 . 13 1 1 A 96 96 VAL CB C 66 32.300 32.761 -0.461 1 1 781 . 13 1 1 A 96 96 VAL N N 66 120.000 119.183 0.817 1 1 782 . 13 1 1 A 97 97 GLU H H 67 7.290 8.294 -1.004 1 1 783 . 13 1 1 A 97 97 GLU HA H 67 4.380 4.539 -0.159 1 1 788 . 13 1 1 A 97 97 GLU C C 67 173.800 174.928 -1.128 1 1 789 . 13 1 1 A 97 97 GLU CA C 67 54.500 54.776 -0.276 1 1 790 . 13 1 1 A 97 97 GLU CB C 67 30.700 30.660 0.040 1 1 792 . 13 1 1 A 97 97 GLU N N 67 126.200 127.050 -0.850 1 1 793 . 13 1 1 A 98 98 PHE H H 68 8.350 8.901 -0.551 1 1 794 . 13 1 1 A 98 98 PHE HA H 68 5.400 5.127 0.273 1 1 802 . 13 1 1 A 98 98 PHE C C 68 176.200 176.105 0.095 1 1 803 . 13 1 1 A 98 98 PHE CA C 68 57.800 57.494 0.306 1 1 804 . 13 1 1 A 98 98 PHE CB C 68 41.100 40.452 0.648 1 1 810 . 13 1 1 A 98 98 PHE N N 68 124.500 127.022 -2.522 1 1 811 . 13 1 1 A 99 99 VAL H H 69 8.800 9.077 -0.277 1 1 812 . 13 1 1 A 99 99 VAL HA H 69 4.720 4.956 -0.236 1 1 820 . 13 1 1 A 99 99 VAL C C 69 175.100 174.792 0.308 1 1 821 . 13 1 1 A 99 99 VAL CA C 69 58.900 59.379 -0.479 1 1 822 . 13 1 1 A 99 99 VAL CB C 69 35.700 34.835 0.865 1 1 825 . 13 1 1 A 99 99 VAL N N 69 115.600 119.058 -3.458 1 1 826 . 13 1 1 A 100 100 LEU H H 70 8.510 8.563 -0.053 1 1 827 . 13 1 1 A 100 100 LEU HA H 70 4.460 4.664 -0.204 1 1 837 . 13 1 1 A 100 100 LEU C C 70 176.500 176.909 -0.409 1 1 838 . 13 1 1 A 100 100 LEU CA C 70 55.800 54.121 1.679 1 1 839 . 13 1 1 A 100 100 LEU CB C 70 41.800 40.657 1.143 1 1 843 . 13 1 1 A 100 100 LEU N N 70 122.100 123.363 -1.263 1 1 12 . 14 1 1 A 32 32 GLU H H 2 8.370 8.343 0.027 1 1 13 . 14 1 1 A 32 32 GLU HA H 2 4.280 4.190 0.090 1 1 18 . 14 1 1 A 32 32 GLU C C 2 175.100 174.934 0.166 1 1 19 . 14 1 1 A 32 32 GLU CA C 2 56.100 55.551 0.549 1 1 20 . 14 1 1 A 32 32 GLU CB C 2 30.700 27.881 2.819 1 1 22 . 14 1 1 A 32 32 GLU N N 2 122.200 121.665 0.535 1 1 23 . 14 1 1 A 33 33 LEU H H 3 8.530 8.312 0.218 1 1 24 . 14 1 1 A 33 33 LEU HA H 3 4.600 4.591 0.009 1 1 34 . 14 1 1 A 33 33 LEU C C 3 175.700 175.597 0.103 1 1 35 . 14 1 1 A 33 33 LEU CA C 3 53.700 54.148 -0.448 1 1 36 . 14 1 1 A 33 33 LEU CB C 3 44.800 40.938 3.862 1 1 40 . 14 1 1 A 33 33 LEU N N 3 123.500 125.890 -2.390 1 1 41 . 14 1 1 A 34 34 HIS H H 4 8.420 8.857 -0.437 1 1 42 . 14 1 1 A 34 34 HIS HA H 4 4.820 5.044 -0.224 1 1 46 . 14 1 1 A 34 34 HIS C C 4 173.500 175.271 -1.771 1 1 47 . 14 1 1 A 34 34 HIS CA C 4 55.300 55.225 0.075 1 1 48 . 14 1 1 A 34 34 HIS CB C 4 32.300 32.514 -0.214 1 1 50 . 14 1 1 A 34 34 HIS N N 4 119.600 123.588 -3.988 1 1 51 . 14 1 1 A 35 35 CYS H H 5 9.320 8.975 0.345 1 1 52 . 14 1 1 A 35 35 CYS HA H 5 4.310 4.753 -0.443 1 1 55 . 14 1 1 A 35 35 CYS CA C 5 57.300 57.535 -0.235 1 1 56 . 14 1 1 A 35 35 CYS CB C 5 31.900 28.270 3.630 1 1 57 . 14 1 1 A 35 35 CYS N N 5 125.600 121.508 4.092 1 1 58 . 14 1 1 A 36 36 PRO HA H 6 4.460 4.352 0.108 1 1 65 . 14 1 1 A 36 36 PRO C C 6 177.000 178.002 -1.002 1 1 66 . 14 1 1 A 36 36 PRO CA C 6 64.200 64.730 -0.530 1 1 67 . 14 1 1 A 36 36 PRO CB C 6 32.300 32.210 0.090 1 1 70 . 14 1 1 A 37 37 GLN H H 7 9.280 8.428 0.852 1 1 71 . 14 1 1 A 37 37 GLN HA H 7 4.510 4.314 0.196 1 1 78 . 14 1 1 A 37 37 GLN C C 7 177.600 176.766 0.834 1 1 79 . 14 1 1 A 37 37 GLN CA C 7 57.400 57.596 -0.196 1 1 80 . 14 1 1 A 37 37 GLN CB C 7 29.900 30.050 -0.150 1 1 83 . 14 1 1 A 37 37 GLN N N 7 119.800 115.657 4.143 1 1 85 . 14 1 1 A 38 38 CYS H H 8 8.770 7.960 0.810 1 1 86 . 14 1 1 A 38 38 CYS HA H 8 5.040 4.727 0.313 1 1 89 . 14 1 1 A 38 38 CYS C C 8 176.400 174.006 2.394 1 1 90 . 14 1 1 A 38 38 CYS CA C 8 59.200 57.619 1.581 1 1 91 . 14 1 1 A 38 38 CYS CB C 8 32.800 28.014 4.786 1 1 92 . 14 1 1 A 38 38 CYS N N 8 119.800 115.680 4.120 1 1 93 . 14 1 1 A 39 39 GLN H H 9 8.210 8.427 -0.217 1 1 94 . 14 1 1 A 39 39 GLN HA H 9 4.170 4.165 0.005 1 1 101 . 14 1 1 A 39 39 GLN C C 9 174.700 175.716 -1.016 1 1 102 . 14 1 1 A 39 39 GLN CA C 9 59.100 56.832 2.268 1 1 103 . 14 1 1 A 39 39 GLN CB C 9 26.100 28.966 -2.866 1 1 106 . 14 1 1 A 39 39 GLN N N 9 116.200 125.315 -9.115 1 1 108 . 14 1 1 A 40 40 HIS H H 10 8.670 8.697 -0.027 1 1 109 . 14 1 1 A 40 40 HIS HA H 10 4.540 4.769 -0.229 1 1 113 . 14 1 1 A 40 40 HIS C C 10 175.200 174.112 1.088 1 1 114 . 14 1 1 A 40 40 HIS CA C 10 58.000 56.995 1.005 1 1 115 . 14 1 1 A 40 40 HIS CB C 10 31.200 31.293 -0.093 1 1 117 . 14 1 1 A 40 40 HIS N N 10 123.200 122.965 0.235 1 1 118 . 14 1 1 A 41 41 VAL H H 11 8.180 7.712 0.468 1 1 119 . 14 1 1 A 41 41 VAL HA H 11 3.880 4.771 -0.891 1 1 127 . 14 1 1 A 41 41 VAL C C 11 176.300 173.422 2.878 1 1 128 . 14 1 1 A 41 41 VAL CA C 11 64.100 60.703 3.397 1 1 129 . 14 1 1 A 41 41 VAL CB C 11 32.100 34.566 -2.466 1 1 132 . 14 1 1 A 41 41 VAL N N 11 123.400 117.438 5.962 1 1 133 . 14 1 1 A 42 42 LEU H H 12 8.340 9.168 -0.828 1 1 134 . 14 1 1 A 42 42 LEU HA H 12 4.480 5.071 -0.591 1 1 144 . 14 1 1 A 42 42 LEU C C 12 176.700 175.217 1.483 1 1 145 . 14 1 1 A 42 42 LEU CA C 12 54.300 53.226 1.074 1 1 146 . 14 1 1 A 42 42 LEU CB C 12 43.800 44.540 -0.740 1 1 150 . 14 1 1 A 42 42 LEU N N 12 126.600 128.391 -1.791 1 1 151 . 14 1 1 A 43 43 ASP H H 13 8.660 9.032 -0.372 1 1 152 . 14 1 1 A 43 43 ASP HA H 13 4.910 5.242 -0.332 1 1 155 . 14 1 1 A 43 43 ASP C C 13 175.700 174.809 0.891 1 1 156 . 14 1 1 A 43 43 ASP CA C 13 53.800 53.484 0.316 1 1 157 . 14 1 1 A 43 43 ASP CB C 13 42.400 42.923 -0.523 1 1 158 . 14 1 1 A 43 43 ASP N N 13 121.800 124.204 -2.404 1 1 159 . 14 1 1 A 44 44 GLN H H 14 8.740 8.535 0.205 1 1 160 . 14 1 1 A 44 44 GLN HA H 14 4.800 4.705 0.095 1 1 167 . 14 1 1 A 44 44 GLN C C 14 175.000 175.619 -0.619 1 1 168 . 14 1 1 A 44 44 GLN CA C 14 55.700 54.576 1.124 1 1 169 . 14 1 1 A 44 44 GLN CB C 14 30.600 30.318 0.282 1 1 172 . 14 1 1 A 44 44 GLN N N 14 122.600 124.155 -1.555 1 1 174 . 14 1 1 A 45 45 ASP H H 15 8.460 8.744 -0.284 1 1 175 . 14 1 1 A 45 45 ASP HA H 15 4.640 4.916 -0.276 1 1 178 . 14 1 1 A 45 45 ASP CA C 15 54.000 54.215 -0.215 1 1 179 . 14 1 1 A 45 45 ASP CB C 15 42.800 42.814 -0.014 1 1 180 . 14 1 1 A 45 45 ASP N N 15 122.800 124.215 -1.415 1 1 181 . 14 1 1 A 46 46 ASN HA H 16 4.330 5.089 -0.759 1 1 186 . 14 1 1 A 46 46 ASN CA C 16 54.400 51.371 3.029 1 1 187 . 14 1 1 A 46 46 ASN CB C 16 38.500 41.838 -3.338 1 1 189 . 14 1 1 A 47 47 GLY H H 17 8.360 8.489 -0.129 1 1 190 . 14 1 1 A 47 47 GLY HA2 H 17 2.960 3.476 -0.516 1 1 191 . 14 1 1 A 47 47 GLY HA3 H 17 3.270 3.668 -0.398 1 1 192 . 14 1 1 A 47 47 GLY C C 17 173.500 173.138 0.362 1 1 193 . 14 1 1 A 47 47 GLY CA C 17 45.500 45.624 -0.124 1 1 194 . 14 1 1 A 47 47 GLY N N 17 106.800 108.370 -1.570 1 1 195 . 14 1 1 A 48 48 HIS H H 18 7.940 7.301 0.639 1 1 196 . 14 1 1 A 48 48 HIS HA H 18 5.050 5.065 -0.015 1 1 201 . 14 1 1 A 48 48 HIS C C 18 173.400 173.744 -0.344 1 1 202 . 14 1 1 A 48 48 HIS CA C 18 54.700 54.488 0.212 1 1 203 . 14 1 1 A 48 48 HIS CB C 18 32.400 32.816 -0.416 1 1 205 . 14 1 1 A 48 48 HIS N N 18 119.100 117.683 1.417 1 1 206 . 14 1 1 A 49 49 ALA H H 19 8.940 8.891 0.049 1 1 207 . 14 1 1 A 49 49 ALA HA H 19 5.180 4.712 0.468 1 1 211 . 14 1 1 A 49 49 ALA C C 19 175.300 176.184 -0.884 1 1 212 . 14 1 1 A 49 49 ALA CA C 19 50.600 51.184 -0.584 1 1 213 . 14 1 1 A 49 49 ALA CB C 19 22.200 19.780 2.420 1 1 214 . 14 1 1 A 49 49 ALA N N 19 124.700 127.375 -2.675 1 1 215 . 14 1 1 A 50 50 ARG H H 20 8.540 8.476 0.064 1 1 216 . 14 1 1 A 50 50 ARG HA H 20 5.180 4.850 0.330 1 1 223 . 14 1 1 A 50 50 ARG C C 20 174.400 175.666 -1.266 1 1 224 . 14 1 1 A 50 50 ARG CA C 20 54.200 55.325 -1.125 1 1 225 . 14 1 1 A 50 50 ARG CB C 20 34.200 32.218 1.982 1 1 228 . 14 1 1 A 50 50 ARG N N 20 120.000 123.039 -3.039 1 1 229 . 14 1 1 A 51 51 CYS H H 21 8.940 9.015 -0.075 1 1 230 . 14 1 1 A 51 51 CYS HA H 21 4.660 4.553 0.107 1 1 233 . 14 1 1 A 51 51 CYS C C 21 178.000 174.098 3.902 1 1 234 . 14 1 1 A 51 51 CYS CA C 21 59.100 57.996 1.104 1 1 235 . 14 1 1 A 51 51 CYS CB C 21 31.700 27.217 4.483 1 1 236 . 14 1 1 A 51 51 CYS N N 21 127.700 122.891 4.809 1 1 237 . 14 1 1 A 52 52 ARG H H 22 9.320 9.033 0.287 1 1 238 . 14 1 1 A 52 52 ARG HA H 22 4.130 4.472 -0.342 1 1 245 . 14 1 1 A 52 52 ARG C C 22 176.400 175.641 0.759 1 1 246 . 14 1 1 A 52 52 ARG CA C 22 57.900 55.334 2.566 1 1 247 . 14 1 1 A 52 52 ARG CB C 22 30.300 28.500 1.800 1 1 250 . 14 1 1 A 52 52 ARG N N 22 130.200 128.322 1.878 1 1 251 . 14 1 1 A 53 53 SER H H 23 8.720 7.829 0.891 1 1 252 . 14 1 1 A 53 53 SER HA H 23 4.360 4.481 -0.121 1 1 255 . 14 1 1 A 53 53 SER C C 23 176.000 174.303 1.697 1 1 256 . 14 1 1 A 53 53 SER CA C 23 59.900 58.567 1.333 1 1 257 . 14 1 1 A 53 53 SER CB C 23 62.900 63.623 -0.723 1 1 258 . 14 1 1 A 53 53 SER N N 23 116.800 114.148 2.652 1 1 259 . 14 1 1 A 54 54 CYS H H 24 9.290 8.183 1.107 1 1 260 . 14 1 1 A 54 54 CYS C C 24 177.200 175.587 1.613 1 1 261 . 14 1 1 A 54 54 CYS N N 24 121.000 119.206 1.794 1 1 262 . 14 1 1 A 55 55 GLY H H 25 7.630 8.320 -0.690 1 1 263 . 14 1 1 A 55 55 GLY HA2 H 25 3.810 3.929 -0.119 1 1 264 . 14 1 1 A 55 55 GLY HA3 H 25 4.220 3.934 0.286 1 1 265 . 14 1 1 A 55 55 GLY CA C 25 46.000 46.061 -0.061 1 1 266 . 14 1 1 A 55 55 GLY N N 25 111.500 110.818 0.682 1 1 267 . 14 1 1 A 56 56 GLU HA H 26 4.290 4.837 -0.547 1 1 272 . 14 1 1 A 56 56 GLU C C 26 175.000 175.772 -0.772 1 1 273 . 14 1 1 A 56 56 GLU CA C 26 57.500 55.275 2.225 1 1 274 . 14 1 1 A 56 56 GLU CB C 26 30.300 32.374 -2.074 1 1 275 . 14 1 1 A 57 57 PHE H H 27 8.610 8.755 -0.145 1 1 276 . 14 1 1 A 57 57 PHE HA H 27 5.210 5.717 -0.507 1 1 284 . 14 1 1 A 57 57 PHE C C 27 175.000 174.795 0.205 1 1 285 . 14 1 1 A 57 57 PHE CA C 27 57.100 55.463 1.637 1 1 286 . 14 1 1 A 57 57 PHE CB C 27 40.800 41.727 -0.927 1 1 292 . 14 1 1 A 57 57 PHE N N 27 124.500 120.911 3.589 1 1 293 . 14 1 1 A 58 58 ILE H H 28 8.730 9.063 -0.333 1 1 294 . 14 1 1 A 58 58 ILE HA H 28 4.300 4.771 -0.471 1 1 304 . 14 1 1 A 58 58 ILE C C 28 174.600 175.301 -0.701 1 1 305 . 14 1 1 A 58 58 ILE CA C 28 59.700 59.608 0.092 1 1 306 . 14 1 1 A 58 58 ILE CB C 28 41.700 41.843 -0.143 1 1 310 . 14 1 1 A 58 58 ILE N N 28 126.100 124.084 2.016 1 1 311 . 14 1 1 A 59 59 GLU H H 29 8.640 8.969 -0.329 1 1 312 . 14 1 1 A 59 59 GLU HA H 29 4.290 5.247 -0.957 1 1 317 . 14 1 1 A 59 59 GLU C C 29 175.600 175.224 0.376 1 1 318 . 14 1 1 A 59 59 GLU CA C 29 56.400 54.840 1.560 1 1 319 . 14 1 1 A 59 59 GLU CB C 29 30.300 33.392 -3.092 1 1 321 . 14 1 1 A 59 59 GLU N N 29 127.100 123.654 3.446 1 1 322 . 14 1 1 A 60 60 MET H H 30 8.410 9.251 -0.841 1 1 323 . 14 1 1 A 60 60 MET HA H 30 4.860 5.545 -0.685 1 1 331 . 14 1 1 A 60 60 MET C C 30 175.200 175.413 -0.213 1 1 332 . 14 1 1 A 60 60 MET CA C 30 55.300 53.930 1.370 1 1 333 . 14 1 1 A 60 60 MET CB C 30 35.300 34.373 0.927 1 1 336 . 14 1 1 A 60 60 MET N N 30 123.800 121.858 1.942 1 1 337 . 14 1 1 A 61 61 LYS H H 31 9.180 8.839 0.341 1 1 338 . 14 1 1 A 61 61 LYS HA H 31 4.650 4.588 0.062 1 1 347 . 14 1 1 A 61 61 LYS C C 31 174.300 175.995 -1.695 1 1 348 . 14 1 1 A 61 61 LYS CA C 31 55.200 56.840 -1.640 1 1 349 . 14 1 1 A 61 61 LYS CB C 31 34.400 32.706 1.694 1 1 353 . 14 1 1 A 61 61 LYS N N 31 122.600 126.615 -4.015 1 1 354 . 14 1 1 A 62 62 ALA H H 32 8.350 8.438 -0.088 1 1 355 . 14 1 1 A 62 62 ALA HA H 32 4.210 4.105 0.105 1 1 359 . 14 1 1 A 62 62 ALA C C 32 176.000 176.549 -0.549 1 1 360 . 14 1 1 A 62 62 ALA CA C 32 50.900 51.431 -0.531 1 1 361 . 14 1 1 A 62 62 ALA CB C 32 21.100 18.832 2.268 1 1 362 . 14 1 1 A 62 62 ALA N N 32 127.200 129.526 -2.326 1 1 363 . 14 1 1 A 63 63 LEU H H 33 9.180 8.598 0.582 1 1 364 . 14 1 1 A 63 63 LEU HA H 33 4.610 5.004 -0.394 1 1 374 . 14 1 1 A 63 63 LEU C C 33 175.000 175.485 -0.485 1 1 375 . 14 1 1 A 63 63 LEU CA C 33 52.800 53.212 -0.412 1 1 376 . 14 1 1 A 63 63 LEU CB C 33 44.200 44.836 -0.636 1 1 380 . 14 1 1 A 63 63 LEU N N 33 125.100 123.343 1.757 1 1 381 . 14 1 1 A 64 64 CYS H H 34 8.050 8.430 -0.380 1 1 382 . 14 1 1 A 64 64 CYS HA H 34 4.370 4.576 -0.206 1 1 385 . 14 1 1 A 64 64 CYS CA C 34 56.500 56.690 -0.190 1 1 386 . 14 1 1 A 64 64 CYS CB C 34 31.500 29.091 2.409 1 1 387 . 14 1 1 A 64 64 CYS N N 34 123.400 121.159 2.241 1 1 388 . 14 1 1 A 65 65 PRO HA H 35 4.240 4.324 -0.084 1 1 395 . 14 1 1 A 65 65 PRO C C 35 175.500 176.865 -1.365 1 1 396 . 14 1 1 A 65 65 PRO CA C 35 63.800 64.560 -0.760 1 1 397 . 14 1 1 A 65 65 PRO CB C 35 32.000 31.831 0.169 1 1 400 . 14 1 1 A 66 66 ASP H H 36 8.790 8.577 0.213 1 1 401 . 14 1 1 A 66 66 ASP HA H 36 4.520 4.460 0.060 1 1 404 . 14 1 1 A 66 66 ASP C C 36 176.600 176.664 -0.064 1 1 405 . 14 1 1 A 66 66 ASP CA C 36 56.300 54.661 1.639 1 1 406 . 14 1 1 A 66 66 ASP CB C 36 40.800 40.485 0.315 1 1 407 . 14 1 1 A 66 66 ASP N N 36 121.700 114.862 6.838 1 1 408 . 14 1 1 A 67 67 CYS H H 37 7.750 7.825 -0.075 1 1 409 . 14 1 1 A 67 67 CYS HA H 37 4.900 4.434 0.466 1 1 412 . 14 1 1 A 67 67 CYS C C 37 175.800 175.133 0.667 1 1 413 . 14 1 1 A 67 67 CYS CA C 37 58.200 58.090 0.110 1 1 414 . 14 1 1 A 67 67 CYS CB C 37 32.800 29.491 3.309 1 1 415 . 14 1 1 A 67 67 CYS N N 37 116.000 117.374 -1.374 1 1 416 . 14 1 1 A 68 68 HIS H H 38 7.930 8.418 -0.488 1 1 417 . 14 1 1 A 68 68 HIS HA H 38 4.490 4.176 0.314 1 1 421 . 14 1 1 A 68 68 HIS C C 38 172.900 174.136 -1.236 1 1 422 . 14 1 1 A 68 68 HIS CA C 38 57.600 57.233 0.367 1 1 423 . 14 1 1 A 68 68 HIS CB C 38 26.600 27.586 -0.986 1 1 425 . 14 1 1 A 68 68 HIS N N 38 118.100 119.909 -1.809 1 1 426 . 14 1 1 A 69 69 GLN H H 39 7.650 7.839 -0.189 1 1 427 . 14 1 1 A 69 69 GLN HA H 39 4.830 4.525 0.305 1 1 434 . 14 1 1 A 69 69 GLN CA C 39 53.600 53.737 -0.137 1 1 435 . 14 1 1 A 69 69 GLN CB C 39 28.500 28.644 -0.144 1 1 438 . 14 1 1 A 69 69 GLN N N 39 116.700 120.012 -3.312 1 1 440 . 14 1 1 A 70 70 PRO HA H 40 4.680 4.476 0.204 1 1 447 . 14 1 1 A 70 70 PRO C C 40 176.700 176.852 -0.152 1 1 448 . 14 1 1 A 70 70 PRO CA C 40 63.900 63.199 0.701 1 1 449 . 14 1 1 A 70 70 PRO CB C 40 32.200 32.020 0.180 1 1 452 . 14 1 1 A 71 71 LEU H H 41 8.240 7.991 0.249 1 1 453 . 14 1 1 A 71 71 LEU HA H 41 4.550 4.390 0.160 1 1 463 . 14 1 1 A 71 71 LEU C C 41 177.700 177.060 0.640 1 1 464 . 14 1 1 A 71 71 LEU CA C 41 54.600 54.886 -0.286 1 1 465 . 14 1 1 A 71 71 LEU CB C 41 43.500 42.456 1.044 1 1 469 . 14 1 1 A 71 71 LEU N N 41 124.600 123.721 0.879 1 1 470 . 14 1 1 A 72 72 GLN H H 42 9.240 8.801 0.439 1 1 471 . 14 1 1 A 72 72 GLN HA H 42 4.540 4.579 -0.039 1 1 478 . 14 1 1 A 72 72 GLN C C 42 175.000 175.070 -0.070 1 1 479 . 14 1 1 A 72 72 GLN CA C 42 55.600 55.940 -0.340 1 1 480 . 14 1 1 A 72 72 GLN CB C 42 29.700 29.152 0.548 1 1 483 . 14 1 1 A 72 72 GLN N N 42 122.000 124.536 -2.536 1 1 485 . 14 1 1 A 73 73 VAL H H 43 8.570 8.671 -0.101 1 1 486 . 14 1 1 A 73 73 VAL HA H 43 4.310 4.049 0.261 1 1 494 . 14 1 1 A 73 73 VAL C C 43 175.700 175.300 0.400 1 1 495 . 14 1 1 A 73 73 VAL CA C 43 62.300 63.043 -0.743 1 1 496 . 14 1 1 A 73 73 VAL CB C 43 32.100 31.171 0.929 1 1 499 . 14 1 1 A 73 73 VAL N N 43 126.600 127.527 -0.927 1 1 500 . 14 1 1 A 74 74 LEU H H 44 9.010 9.206 -0.196 1 1 501 . 14 1 1 A 74 74 LEU HA H 44 4.540 4.628 -0.088 1 1 511 . 14 1 1 A 74 74 LEU C C 44 175.700 175.065 0.635 1 1 512 . 14 1 1 A 74 74 LEU CA C 44 53.600 54.548 -0.948 1 1 513 . 14 1 1 A 74 74 LEU CB C 44 42.600 40.413 2.187 1 1 517 . 14 1 1 A 74 74 LEU N N 44 130.500 129.486 1.014 1 1 518 . 14 1 1 A 75 75 LYS H H 45 8.480 8.513 -0.033 1 1 519 . 14 1 1 A 75 75 LYS HA H 45 4.880 4.468 0.412 1 1 528 . 14 1 1 A 75 75 LYS C C 45 175.700 176.862 -1.162 1 1 529 . 14 1 1 A 75 75 LYS CA C 45 55.800 55.530 0.270 1 1 530 . 14 1 1 A 75 75 LYS CB C 45 33.800 32.187 1.613 1 1 534 . 14 1 1 A 75 75 LYS N N 45 124.100 126.247 -2.147 1 1 535 . 14 1 1 A 76 76 ALA H H 46 8.250 8.565 -0.315 1 1 536 . 14 1 1 A 76 76 ALA HA H 46 4.560 4.479 0.081 1 1 540 . 14 1 1 A 76 76 ALA CA C 46 52.100 51.392 0.708 1 1 541 . 14 1 1 A 76 76 ALA CB C 46 20.900 18.236 2.664 1 1 542 . 14 1 1 A 76 76 ALA N N 46 126.600 128.337 -1.737 1 1 543 . 14 1 1 A 77 77 CYS HA H 47 4.140 4.154 -0.014 1 1 546 . 14 1 1 A 77 77 CYS CA C 47 59.900 60.487 -0.587 1 1 547 . 14 1 1 A 77 77 CYS CB C 47 25.900 26.488 -0.588 1 1 548 . 14 1 1 A 78 78 GLY HA2 H 48 3.720 3.936 -0.216 1 1 549 . 14 1 1 A 78 78 GLY HA3 H 48 4.110 3.938 0.172 1 1 550 . 14 1 1 A 78 78 GLY C C 48 173.300 173.400 -0.100 1 1 551 . 14 1 1 A 78 78 GLY CA C 48 45.600 45.090 0.510 1 1 552 . 14 1 1 A 79 79 ALA H H 49 7.830 7.605 0.225 1 1 553 . 14 1 1 A 79 79 ALA HA H 49 4.660 4.722 -0.062 1 1 557 . 14 1 1 A 79 79 ALA C C 49 176.200 175.636 0.564 1 1 558 . 14 1 1 A 79 79 ALA CA C 49 51.300 50.546 0.754 1 1 559 . 14 1 1 A 79 79 ALA CB C 49 21.400 21.703 -0.303 1 1 560 . 14 1 1 A 79 79 ALA N N 49 124.100 122.101 1.999 1 1 561 . 14 1 1 A 80 80 VAL H H 50 8.090 8.841 -0.751 1 1 562 . 14 1 1 A 80 80 VAL HA H 50 4.630 5.033 -0.403 1 1 570 . 14 1 1 A 80 80 VAL C C 50 174.300 174.237 0.063 1 1 571 . 14 1 1 A 80 80 VAL CA C 50 61.500 61.379 0.121 1 1 572 . 14 1 1 A 80 80 VAL CB C 50 34.200 34.376 -0.176 1 1 575 . 14 1 1 A 80 80 VAL N N 50 119.800 121.937 -2.137 1 1 576 . 14 1 1 A 81 81 ASP H H 51 8.550 8.739 -0.189 1 1 577 . 14 1 1 A 81 81 ASP HA H 51 5.080 5.302 -0.222 1 1 580 . 14 1 1 A 81 81 ASP C C 51 173.600 174.125 -0.525 1 1 581 . 14 1 1 A 81 81 ASP CA C 51 52.900 52.601 0.299 1 1 582 . 14 1 1 A 81 81 ASP CB C 51 45.500 44.533 0.967 1 1 583 . 14 1 1 A 81 81 ASP N N 51 125.500 126.565 -1.065 1 1 584 . 14 1 1 A 82 82 TYR H H 52 8.970 8.980 -0.010 1 1 585 . 14 1 1 A 82 82 TYR HA H 52 5.140 5.556 -0.416 1 1 592 . 14 1 1 A 82 82 TYR C C 52 174.600 174.503 0.097 1 1 593 . 14 1 1 A 82 82 TYR CA C 52 57.400 56.098 1.302 1 1 594 . 14 1 1 A 82 82 TYR CB C 52 41.200 39.549 1.651 1 1 599 . 14 1 1 A 82 82 TYR N N 52 118.700 119.576 -0.876 1 1 600 . 14 1 1 A 83 83 PHE H H 53 9.210 9.362 -0.152 1 1 601 . 14 1 1 A 83 83 PHE HA H 53 5.080 5.290 -0.210 1 1 609 . 14 1 1 A 83 83 PHE C C 53 173.200 173.798 -0.598 1 1 610 . 14 1 1 A 83 83 PHE CA C 53 56.600 56.664 -0.064 1 1 611 . 14 1 1 A 83 83 PHE CB C 53 44.400 42.031 2.369 1 1 617 . 14 1 1 A 83 83 PHE N N 53 123.300 125.493 -2.193 1 1 618 . 14 1 1 A 84 84 CYS H H 54 9.130 8.771 0.359 1 1 619 . 14 1 1 A 84 84 CYS HA H 54 4.820 4.862 -0.042 1 1 622 . 14 1 1 A 84 84 CYS C C 54 175.900 172.891 3.009 1 1 623 . 14 1 1 A 84 84 CYS CA C 54 58.300 56.943 1.357 1 1 624 . 14 1 1 A 84 84 CYS CB C 54 29.700 29.418 0.282 1 1 625 . 14 1 1 A 84 84 CYS N N 54 131.000 126.971 4.029 1 1 626 . 14 1 1 A 85 85 GLN H H 55 9.500 8.669 0.831 1 1 627 . 14 1 1 A 85 85 GLN HA H 55 4.200 4.085 0.115 1 1 634 . 14 1 1 A 85 85 GLN C C 55 174.700 175.280 -0.580 1 1 635 . 14 1 1 A 85 85 GLN CA C 55 56.700 55.389 1.311 1 1 636 . 14 1 1 A 85 85 GLN CB C 55 29.000 28.125 0.875 1 1 639 . 14 1 1 A 85 85 GLN N N 55 129.000 128.568 0.432 1 1 641 . 14 1 1 A 86 86 HIS H H 56 8.880 8.039 0.841 1 1 642 . 14 1 1 A 86 86 HIS HA H 56 4.600 4.579 0.021 1 1 646 . 14 1 1 A 86 86 HIS C C 56 175.000 175.061 -0.061 1 1 647 . 14 1 1 A 86 86 HIS CA C 56 55.300 54.999 0.301 1 1 648 . 14 1 1 A 86 86 HIS CB C 56 30.300 31.182 -0.882 1 1 650 . 14 1 1 A 86 86 HIS N N 56 122.500 125.341 -2.841 1 1 651 . 14 1 1 A 87 87 GLY H H 57 7.290 7.858 -0.568 1 1 652 . 14 1 1 A 87 87 GLY HA2 H 57 3.480 3.776 -0.296 1 1 653 . 14 1 1 A 87 87 GLY HA3 H 57 4.170 3.810 0.360 1 1 654 . 14 1 1 A 87 87 GLY C C 57 175.800 174.887 0.913 1 1 655 . 14 1 1 A 87 87 GLY CA C 57 45.100 46.433 -1.333 1 1 656 . 14 1 1 A 87 87 GLY N N 57 105.800 108.683 -2.883 1 1 657 . 14 1 1 A 88 88 HIS H H 58 7.490 7.583 -0.093 1 1 658 . 14 1 1 A 88 88 HIS HA H 58 4.680 4.638 0.042 1 1 663 . 14 1 1 A 88 88 HIS C C 58 174.200 175.658 -1.458 1 1 664 . 14 1 1 A 88 88 HIS CA C 58 59.900 56.208 3.692 1 1 665 . 14 1 1 A 88 88 HIS CB C 58 30.100 31.352 -1.252 1 1 668 . 14 1 1 A 88 88 HIS N N 58 116.400 116.773 -0.373 1 1 669 . 14 1 1 A 89 89 GLY H H 59 7.610 7.388 0.222 1 1 670 . 14 1 1 A 89 89 GLY HA2 H 59 3.000 4.111 -1.111 1 1 671 . 14 1 1 A 89 89 GLY HA3 H 59 3.770 4.169 -0.399 1 1 672 . 14 1 1 A 89 89 GLY C C 59 173.100 173.406 -0.306 1 1 673 . 14 1 1 A 89 89 GLY CA C 59 45.700 45.411 0.289 1 1 674 . 14 1 1 A 89 89 GLY N N 59 108.000 106.904 1.096 1 1 675 . 14 1 1 A 90 90 LEU H H 60 8.430 8.565 -0.135 1 1 676 . 14 1 1 A 90 90 LEU HA H 60 4.720 4.953 -0.233 1 1 686 . 14 1 1 A 90 90 LEU C C 60 176.900 175.918 0.982 1 1 687 . 14 1 1 A 90 90 LEU CA C 60 55.900 54.398 1.502 1 1 688 . 14 1 1 A 90 90 LEU CB C 60 42.400 41.978 0.422 1 1 692 . 14 1 1 A 90 90 LEU N N 60 124.400 123.046 1.354 1 1 693 . 14 1 1 A 91 91 ILE H H 61 8.750 9.698 -0.948 1 1 694 . 14 1 1 A 91 91 ILE HA H 61 4.300 4.815 -0.515 1 1 704 . 14 1 1 A 91 91 ILE C C 61 175.700 175.726 -0.026 1 1 705 . 14 1 1 A 91 91 ILE CA C 61 57.300 59.880 -2.580 1 1 706 . 14 1 1 A 91 91 ILE CB C 61 37.900 39.064 -1.164 1 1 710 . 14 1 1 A 91 91 ILE N N 61 128.400 125.895 2.505 1 1 711 . 14 1 1 A 92 92 SER H H 62 8.460 8.706 -0.246 1 1 712 . 14 1 1 A 92 92 SER HA H 62 4.450 4.500 -0.050 1 1 715 . 14 1 1 A 92 92 SER C C 62 176.500 174.943 1.557 1 1 716 . 14 1 1 A 92 92 SER CA C 62 58.600 59.511 -0.911 1 1 717 . 14 1 1 A 92 92 SER CB C 62 63.700 63.580 0.120 1 1 718 . 14 1 1 A 92 92 SER N N 62 121.700 123.063 -1.363 1 1 719 . 14 1 1 A 93 93 LYS H H 63 9.040 8.758 0.282 1 1 720 . 14 1 1 A 93 93 LYS HA H 63 3.880 3.737 0.143 1 1 729 . 14 1 1 A 93 93 LYS C C 63 178.100 177.534 0.566 1 1 730 . 14 1 1 A 93 93 LYS CA C 63 60.400 59.713 0.687 1 1 731 . 14 1 1 A 93 93 LYS CB C 63 32.300 32.358 -0.058 1 1 735 . 14 1 1 A 93 93 LYS N N 63 126.700 125.135 1.565 1 1 736 . 14 1 1 A 94 94 LYS H H 64 8.040 7.787 0.253 1 1 737 . 14 1 1 A 94 94 LYS HA H 64 4.220 4.170 0.050 1 1 746 . 14 1 1 A 94 94 LYS C C 64 176.900 177.809 -0.909 1 1 747 . 14 1 1 A 94 94 LYS CA C 64 57.900 58.458 -0.558 1 1 748 . 14 1 1 A 94 94 LYS CB C 64 32.400 32.203 0.197 1 1 752 . 14 1 1 A 94 94 LYS N N 64 114.800 118.689 -3.889 1 1 753 . 14 1 1 A 95 95 ARG H H 65 7.990 7.562 0.428 1 1 754 . 14 1 1 A 95 95 ARG HA H 65 4.350 4.407 -0.057 1 1 761 . 14 1 1 A 95 95 ARG C C 65 176.100 176.047 0.053 1 1 762 . 14 1 1 A 95 95 ARG CA C 65 56.000 55.387 0.613 1 1 763 . 14 1 1 A 95 95 ARG CB C 65 32.400 31.185 1.215 1 1 766 . 14 1 1 A 95 95 ARG N N 65 116.500 117.178 -0.678 1 1 767 . 14 1 1 A 96 96 VAL H H 66 6.820 6.966 -0.146 1 1 768 . 14 1 1 A 96 96 VAL HA H 66 2.850 3.757 -0.907 1 1 776 . 14 1 1 A 96 96 VAL C C 66 174.400 175.048 -0.648 1 1 777 . 14 1 1 A 96 96 VAL CA C 66 65.200 62.677 2.523 1 1 778 . 14 1 1 A 96 96 VAL CB C 66 32.300 31.775 0.525 1 1 781 . 14 1 1 A 96 96 VAL N N 66 120.000 120.894 -0.894 1 1 782 . 14 1 1 A 97 97 GLU H H 67 7.290 8.546 -1.256 1 1 783 . 14 1 1 A 97 97 GLU HA H 67 4.380 4.483 -0.103 1 1 788 . 14 1 1 A 97 97 GLU C C 67 173.800 174.946 -1.146 1 1 789 . 14 1 1 A 97 97 GLU CA C 67 54.500 55.283 -0.783 1 1 790 . 14 1 1 A 97 97 GLU CB C 67 30.700 30.176 0.524 1 1 792 . 14 1 1 A 97 97 GLU N N 67 126.200 127.242 -1.042 1 1 793 . 14 1 1 A 98 98 PHE H H 68 8.350 9.023 -0.673 1 1 794 . 14 1 1 A 98 98 PHE HA H 68 5.400 5.338 0.062 1 1 802 . 14 1 1 A 98 98 PHE C C 68 176.200 176.164 0.036 1 1 803 . 14 1 1 A 98 98 PHE CA C 68 57.800 57.166 0.634 1 1 804 . 14 1 1 A 98 98 PHE CB C 68 41.100 39.718 1.382 1 1 810 . 14 1 1 A 98 98 PHE N N 68 124.500 126.942 -2.442 1 1 811 . 14 1 1 A 99 99 VAL H H 69 8.800 8.570 0.230 1 1 812 . 14 1 1 A 99 99 VAL HA H 69 4.720 4.924 -0.204 1 1 820 . 14 1 1 A 99 99 VAL C C 69 175.100 174.670 0.430 1 1 821 . 14 1 1 A 99 99 VAL CA C 69 58.900 60.347 -1.447 1 1 822 . 14 1 1 A 99 99 VAL CB C 69 35.700 33.644 2.056 1 1 825 . 14 1 1 A 99 99 VAL N N 69 115.600 119.000 -3.400 1 1 826 . 14 1 1 A 100 100 LEU H H 70 8.510 8.530 -0.020 1 1 827 . 14 1 1 A 100 100 LEU HA H 70 4.460 4.732 -0.272 1 1 837 . 14 1 1 A 100 100 LEU C C 70 176.500 175.031 1.469 1 1 838 . 14 1 1 A 100 100 LEU CA C 70 55.800 54.276 1.524 1 1 839 . 14 1 1 A 100 100 LEU CB C 70 41.800 42.680 -0.880 1 1 843 . 14 1 1 A 100 100 LEU N N 70 122.100 126.301 -4.201 1 1 12 . 15 1 1 A 32 32 GLU H H 2 8.370 8.065 0.305 1 1 13 . 15 1 1 A 32 32 GLU HA H 2 4.280 4.551 -0.271 1 1 18 . 15 1 1 A 32 32 GLU C C 2 175.100 175.370 -0.270 1 1 19 . 15 1 1 A 32 32 GLU CA C 2 56.100 55.352 0.748 1 1 20 . 15 1 1 A 32 32 GLU CB C 2 30.700 30.389 0.311 1 1 22 . 15 1 1 A 32 32 GLU N N 2 122.200 118.776 3.424 1 1 23 . 15 1 1 A 33 33 LEU H H 3 8.530 8.633 -0.103 1 1 24 . 15 1 1 A 33 33 LEU HA H 3 4.600 4.521 0.079 1 1 34 . 15 1 1 A 33 33 LEU C C 3 175.700 175.949 -0.249 1 1 35 . 15 1 1 A 33 33 LEU CA C 3 53.700 54.198 -0.498 1 1 36 . 15 1 1 A 33 33 LEU CB C 3 44.800 42.532 2.268 1 1 40 . 15 1 1 A 33 33 LEU N N 3 123.500 127.030 -3.530 1 1 41 . 15 1 1 A 34 34 HIS H H 4 8.420 8.614 -0.194 1 1 42 . 15 1 1 A 34 34 HIS HA H 4 4.820 5.209 -0.389 1 1 46 . 15 1 1 A 34 34 HIS C C 4 173.500 174.617 -1.117 1 1 47 . 15 1 1 A 34 34 HIS CA C 4 55.300 54.070 1.230 1 1 48 . 15 1 1 A 34 34 HIS CB C 4 32.300 32.505 -0.205 1 1 50 . 15 1 1 A 34 34 HIS N N 4 119.600 118.554 1.046 1 1 51 . 15 1 1 A 35 35 CYS H H 5 9.320 8.642 0.678 1 1 52 . 15 1 1 A 35 35 CYS HA H 5 4.310 4.541 -0.231 1 1 55 . 15 1 1 A 35 35 CYS CA C 5 57.300 57.030 0.270 1 1 56 . 15 1 1 A 35 35 CYS CB C 5 31.900 28.912 2.988 1 1 57 . 15 1 1 A 35 35 CYS N N 5 125.600 121.770 3.830 1 1 58 . 15 1 1 A 36 36 PRO HA H 6 4.460 4.331 0.129 1 1 65 . 15 1 1 A 36 36 PRO C C 6 177.000 178.052 -1.052 1 1 66 . 15 1 1 A 36 36 PRO CA C 6 64.200 65.291 -1.091 1 1 67 . 15 1 1 A 36 36 PRO CB C 6 32.300 32.041 0.259 1 1 70 . 15 1 1 A 37 37 GLN H H 7 9.280 8.203 1.077 1 1 71 . 15 1 1 A 37 37 GLN HA H 7 4.510 4.227 0.283 1 1 78 . 15 1 1 A 37 37 GLN C C 7 177.600 178.171 -0.571 1 1 79 . 15 1 1 A 37 37 GLN CA C 7 57.400 58.414 -1.014 1 1 80 . 15 1 1 A 37 37 GLN CB C 7 29.900 29.229 0.671 1 1 83 . 15 1 1 A 37 37 GLN N N 7 119.800 117.327 2.473 1 1 85 . 15 1 1 A 38 38 CYS H H 8 8.770 7.905 0.865 1 1 86 . 15 1 1 A 38 38 CYS HA H 8 5.040 4.414 0.626 1 1 89 . 15 1 1 A 38 38 CYS C C 8 176.400 175.707 0.693 1 1 90 . 15 1 1 A 38 38 CYS CA C 8 59.200 58.642 0.558 1 1 91 . 15 1 1 A 38 38 CYS CB C 8 32.800 27.446 5.354 1 1 92 . 15 1 1 A 38 38 CYS N N 8 119.800 117.787 2.013 1 1 93 . 15 1 1 A 39 39 GLN H H 9 8.210 8.344 -0.134 1 1 94 . 15 1 1 A 39 39 GLN HA H 9 4.170 4.273 -0.103 1 1 101 . 15 1 1 A 39 39 GLN C C 9 174.700 175.220 -0.520 1 1 102 . 15 1 1 A 39 39 GLN CA C 9 59.100 58.190 0.910 1 1 103 . 15 1 1 A 39 39 GLN CB C 9 26.100 27.307 -1.207 1 1 106 . 15 1 1 A 39 39 GLN N N 9 116.200 115.061 1.139 1 1 108 . 15 1 1 A 40 40 HIS H H 10 8.670 8.665 0.005 1 1 109 . 15 1 1 A 40 40 HIS HA H 10 4.540 4.345 0.195 1 1 113 . 15 1 1 A 40 40 HIS C C 10 175.200 173.607 1.593 1 1 114 . 15 1 1 A 40 40 HIS CA C 10 58.000 58.333 -0.333 1 1 115 . 15 1 1 A 40 40 HIS CB C 10 31.200 29.528 1.672 1 1 117 . 15 1 1 A 40 40 HIS N N 10 123.200 120.545 2.655 1 1 118 . 15 1 1 A 41 41 VAL H H 11 8.180 7.540 0.640 1 1 119 . 15 1 1 A 41 41 VAL HA H 11 3.880 4.380 -0.500 1 1 127 . 15 1 1 A 41 41 VAL C C 11 176.300 173.585 2.715 1 1 128 . 15 1 1 A 41 41 VAL CA C 11 64.100 60.856 3.244 1 1 129 . 15 1 1 A 41 41 VAL CB C 11 32.100 34.177 -2.077 1 1 132 . 15 1 1 A 41 41 VAL N N 11 123.400 118.700 4.700 1 1 133 . 15 1 1 A 42 42 LEU H H 12 8.340 9.499 -1.159 1 1 134 . 15 1 1 A 42 42 LEU HA H 12 4.480 4.944 -0.464 1 1 144 . 15 1 1 A 42 42 LEU C C 12 176.700 174.665 2.035 1 1 145 . 15 1 1 A 42 42 LEU CA C 12 54.300 53.906 0.394 1 1 146 . 15 1 1 A 42 42 LEU CB C 12 43.800 41.932 1.868 1 1 150 . 15 1 1 A 42 42 LEU N N 12 126.600 128.177 -1.577 1 1 151 . 15 1 1 A 43 43 ASP H H 13 8.660 8.697 -0.037 1 1 152 . 15 1 1 A 43 43 ASP HA H 13 4.910 4.851 0.059 1 1 155 . 15 1 1 A 43 43 ASP C C 13 175.700 174.649 1.051 1 1 156 . 15 1 1 A 43 43 ASP CA C 13 53.800 53.051 0.749 1 1 157 . 15 1 1 A 43 43 ASP CB C 13 42.400 40.620 1.780 1 1 158 . 15 1 1 A 43 43 ASP N N 13 121.800 125.904 -4.104 1 1 159 . 15 1 1 A 44 44 GLN H H 14 8.740 8.383 0.357 1 1 160 . 15 1 1 A 44 44 GLN HA H 14 4.800 4.382 0.418 1 1 167 . 15 1 1 A 44 44 GLN C C 14 175.000 176.164 -1.164 1 1 168 . 15 1 1 A 44 44 GLN CA C 14 55.700 55.868 -0.168 1 1 169 . 15 1 1 A 44 44 GLN CB C 14 30.600 28.835 1.765 1 1 172 . 15 1 1 A 44 44 GLN N N 14 122.600 126.300 -3.700 1 1 174 . 15 1 1 A 45 45 ASP H H 15 8.460 8.458 0.002 1 1 175 . 15 1 1 A 45 45 ASP HA H 15 4.640 4.383 0.257 1 1 178 . 15 1 1 A 45 45 ASP CA C 15 54.000 56.984 -2.984 1 1 179 . 15 1 1 A 45 45 ASP CB C 15 42.800 41.419 1.381 1 1 180 . 15 1 1 A 45 45 ASP N N 15 122.800 123.877 -1.077 1 1 181 . 15 1 1 A 46 46 ASN HA H 16 4.330 4.993 -0.663 1 1 186 . 15 1 1 A 46 46 ASN CA C 16 54.400 54.607 -0.207 1 1 187 . 15 1 1 A 46 46 ASN CB C 16 38.500 40.444 -1.944 1 1 189 . 15 1 1 A 47 47 GLY H H 17 8.360 8.092 0.268 1 1 190 . 15 1 1 A 47 47 GLY HA2 H 17 2.960 3.896 -0.936 1 1 191 . 15 1 1 A 47 47 GLY HA3 H 17 3.270 3.924 -0.654 1 1 192 . 15 1 1 A 47 47 GLY C C 17 173.500 173.006 0.494 1 1 193 . 15 1 1 A 47 47 GLY CA C 17 45.500 45.287 0.213 1 1 194 . 15 1 1 A 47 47 GLY N N 17 106.800 106.128 0.672 1 1 195 . 15 1 1 A 48 48 HIS H H 18 7.940 7.628 0.312 1 1 196 . 15 1 1 A 48 48 HIS HA H 18 5.050 5.229 -0.179 1 1 201 . 15 1 1 A 48 48 HIS C C 18 173.400 173.873 -0.473 1 1 202 . 15 1 1 A 48 48 HIS CA C 18 54.700 54.613 0.087 1 1 203 . 15 1 1 A 48 48 HIS CB C 18 32.400 33.806 -1.406 1 1 205 . 15 1 1 A 48 48 HIS N N 18 119.100 117.658 1.442 1 1 206 . 15 1 1 A 49 49 ALA H H 19 8.940 8.978 -0.038 1 1 207 . 15 1 1 A 49 49 ALA HA H 19 5.180 4.575 0.605 1 1 211 . 15 1 1 A 49 49 ALA C C 19 175.300 176.369 -1.069 1 1 212 . 15 1 1 A 49 49 ALA CA C 19 50.600 51.270 -0.670 1 1 213 . 15 1 1 A 49 49 ALA CB C 19 22.200 19.404 2.796 1 1 214 . 15 1 1 A 49 49 ALA N N 19 124.700 125.794 -1.094 1 1 215 . 15 1 1 A 50 50 ARG H H 20 8.540 8.831 -0.291 1 1 216 . 15 1 1 A 50 50 ARG HA H 20 5.180 5.017 0.163 1 1 223 . 15 1 1 A 50 50 ARG C C 20 174.400 175.078 -0.678 1 1 224 . 15 1 1 A 50 50 ARG CA C 20 54.200 54.756 -0.556 1 1 225 . 15 1 1 A 50 50 ARG CB C 20 34.200 31.848 2.352 1 1 228 . 15 1 1 A 50 50 ARG N N 20 120.000 124.852 -4.852 1 1 229 . 15 1 1 A 51 51 CYS H H 21 8.940 8.625 0.315 1 1 230 . 15 1 1 A 51 51 CYS HA H 21 4.660 4.710 -0.050 1 1 233 . 15 1 1 A 51 51 CYS C C 21 178.000 173.480 4.520 1 1 234 . 15 1 1 A 51 51 CYS CA C 21 59.100 57.987 1.113 1 1 235 . 15 1 1 A 51 51 CYS CB C 21 31.700 27.152 4.548 1 1 236 . 15 1 1 A 51 51 CYS N N 21 127.700 127.066 0.634 1 1 237 . 15 1 1 A 52 52 ARG H H 22 9.320 8.326 0.994 1 1 238 . 15 1 1 A 52 52 ARG HA H 22 4.130 4.483 -0.353 1 1 245 . 15 1 1 A 52 52 ARG C C 22 176.400 176.441 -0.041 1 1 246 . 15 1 1 A 52 52 ARG CA C 22 57.900 56.162 1.738 1 1 247 . 15 1 1 A 52 52 ARG CB C 22 30.300 29.060 1.240 1 1 250 . 15 1 1 A 52 52 ARG N N 22 130.200 128.257 1.943 1 1 251 . 15 1 1 A 53 53 SER H H 23 8.720 8.437 0.283 1 1 252 . 15 1 1 A 53 53 SER HA H 23 4.360 4.569 -0.209 1 1 255 . 15 1 1 A 53 53 SER C C 23 176.000 174.589 1.411 1 1 256 . 15 1 1 A 53 53 SER CA C 23 59.900 59.427 0.473 1 1 257 . 15 1 1 A 53 53 SER CB C 23 62.900 64.884 -1.984 1 1 258 . 15 1 1 A 53 53 SER N N 23 116.800 119.170 -2.370 1 1 259 . 15 1 1 A 54 54 CYS H H 24 9.290 7.829 1.461 1 1 260 . 15 1 1 A 54 54 CYS C C 24 177.200 176.315 0.885 1 1 261 . 15 1 1 A 54 54 CYS N N 24 121.000 117.429 3.571 1 1 262 . 15 1 1 A 55 55 GLY H H 25 7.630 8.055 -0.425 1 1 263 . 15 1 1 A 55 55 GLY HA2 H 25 3.810 3.990 -0.180 1 1 264 . 15 1 1 A 55 55 GLY HA3 H 25 4.220 4.001 0.219 1 1 265 . 15 1 1 A 55 55 GLY CA C 25 46.000 45.258 0.742 1 1 266 . 15 1 1 A 55 55 GLY N N 25 111.500 110.310 1.190 1 1 267 . 15 1 1 A 56 56 GLU HA H 26 4.290 4.315 -0.025 1 1 272 . 15 1 1 A 56 56 GLU C C 26 175.000 175.547 -0.547 1 1 273 . 15 1 1 A 56 56 GLU CA C 26 57.500 57.374 0.126 1 1 274 . 15 1 1 A 56 56 GLU CB C 26 30.300 30.522 -0.222 1 1 275 . 15 1 1 A 57 57 PHE H H 27 8.610 8.991 -0.381 1 1 276 . 15 1 1 A 57 57 PHE HA H 27 5.210 5.757 -0.547 1 1 284 . 15 1 1 A 57 57 PHE C C 27 175.000 173.788 1.212 1 1 285 . 15 1 1 A 57 57 PHE CA C 27 57.100 55.297 1.803 1 1 286 . 15 1 1 A 57 57 PHE CB C 27 40.800 42.647 -1.847 1 1 292 . 15 1 1 A 57 57 PHE N N 27 124.500 122.682 1.818 1 1 293 . 15 1 1 A 58 58 ILE H H 28 8.730 9.469 -0.739 1 1 294 . 15 1 1 A 58 58 ILE HA H 28 4.300 4.597 -0.297 1 1 304 . 15 1 1 A 58 58 ILE C C 28 174.600 175.584 -0.984 1 1 305 . 15 1 1 A 58 58 ILE CA C 28 59.700 59.768 -0.068 1 1 306 . 15 1 1 A 58 58 ILE CB C 28 41.700 40.651 1.049 1 1 310 . 15 1 1 A 58 58 ILE N N 28 126.100 123.357 2.743 1 1 311 . 15 1 1 A 59 59 GLU H H 29 8.640 8.513 0.127 1 1 312 . 15 1 1 A 59 59 GLU HA H 29 4.290 4.645 -0.355 1 1 317 . 15 1 1 A 59 59 GLU C C 29 175.600 176.032 -0.432 1 1 318 . 15 1 1 A 59 59 GLU CA C 29 56.400 57.149 -0.749 1 1 319 . 15 1 1 A 59 59 GLU CB C 29 30.300 30.441 -0.141 1 1 321 . 15 1 1 A 59 59 GLU N N 29 127.100 126.173 0.927 1 1 322 . 15 1 1 A 60 60 MET H H 30 8.410 8.959 -0.549 1 1 323 . 15 1 1 A 60 60 MET HA H 30 4.860 5.383 -0.523 1 1 331 . 15 1 1 A 60 60 MET C C 30 175.200 175.081 0.119 1 1 332 . 15 1 1 A 60 60 MET CA C 30 55.300 54.156 1.144 1 1 333 . 15 1 1 A 60 60 MET CB C 30 35.300 35.833 -0.533 1 1 336 . 15 1 1 A 60 60 MET N N 30 123.800 121.136 2.664 1 1 337 . 15 1 1 A 61 61 LYS H H 31 9.180 8.839 0.341 1 1 338 . 15 1 1 A 61 61 LYS HA H 31 4.650 4.748 -0.098 1 1 347 . 15 1 1 A 61 61 LYS C C 31 174.300 175.715 -1.415 1 1 348 . 15 1 1 A 61 61 LYS CA C 31 55.200 55.813 -0.613 1 1 349 . 15 1 1 A 61 61 LYS CB C 31 34.400 33.248 1.152 1 1 353 . 15 1 1 A 61 61 LYS N N 31 122.600 123.655 -1.055 1 1 354 . 15 1 1 A 62 62 ALA H H 32 8.350 8.673 -0.323 1 1 355 . 15 1 1 A 62 62 ALA HA H 32 4.210 4.332 -0.122 1 1 359 . 15 1 1 A 62 62 ALA C C 32 176.000 176.776 -0.776 1 1 360 . 15 1 1 A 62 62 ALA CA C 32 50.900 51.352 -0.452 1 1 361 . 15 1 1 A 62 62 ALA CB C 32 21.100 18.703 2.397 1 1 362 . 15 1 1 A 62 62 ALA N N 32 127.200 128.295 -1.095 1 1 363 . 15 1 1 A 63 63 LEU H H 33 9.180 8.521 0.659 1 1 364 . 15 1 1 A 63 63 LEU HA H 33 4.610 4.911 -0.301 1 1 374 . 15 1 1 A 63 63 LEU C C 33 175.000 175.597 -0.597 1 1 375 . 15 1 1 A 63 63 LEU CA C 33 52.800 53.197 -0.397 1 1 376 . 15 1 1 A 63 63 LEU CB C 33 44.200 43.823 0.377 1 1 380 . 15 1 1 A 63 63 LEU N N 33 125.100 123.594 1.506 1 1 381 . 15 1 1 A 64 64 CYS H H 34 8.050 8.413 -0.363 1 1 382 . 15 1 1 A 64 64 CYS HA H 34 4.370 4.526 -0.156 1 1 385 . 15 1 1 A 64 64 CYS CA C 34 56.500 56.678 -0.178 1 1 386 . 15 1 1 A 64 64 CYS CB C 34 31.500 28.887 2.613 1 1 387 . 15 1 1 A 64 64 CYS N N 34 123.400 120.653 2.747 1 1 388 . 15 1 1 A 65 65 PRO HA H 35 4.240 4.068 0.172 1 1 395 . 15 1 1 A 65 65 PRO C C 35 175.500 177.846 -2.346 1 1 396 . 15 1 1 A 65 65 PRO CA C 35 63.800 65.049 -1.249 1 1 397 . 15 1 1 A 65 65 PRO CB C 35 32.000 31.581 0.419 1 1 400 . 15 1 1 A 66 66 ASP H H 36 8.790 8.304 0.486 1 1 401 . 15 1 1 A 66 66 ASP HA H 36 4.520 4.410 0.110 1 1 404 . 15 1 1 A 66 66 ASP C C 36 176.600 178.183 -1.583 1 1 405 . 15 1 1 A 66 66 ASP CA C 36 56.300 57.163 -0.863 1 1 406 . 15 1 1 A 66 66 ASP CB C 36 40.800 40.494 0.306 1 1 407 . 15 1 1 A 66 66 ASP N N 36 121.700 115.915 5.785 1 1 408 . 15 1 1 A 67 67 CYS H H 37 7.750 7.933 -0.183 1 1 409 . 15 1 1 A 67 67 CYS HA H 37 4.900 4.422 0.478 1 1 412 . 15 1 1 A 67 67 CYS C C 37 175.800 175.189 0.611 1 1 413 . 15 1 1 A 67 67 CYS CA C 37 58.200 59.606 -1.406 1 1 414 . 15 1 1 A 67 67 CYS CB C 37 32.800 28.036 4.764 1 1 415 . 15 1 1 A 67 67 CYS N N 37 116.000 117.478 -1.478 1 1 416 . 15 1 1 A 68 68 HIS H H 38 7.930 7.963 -0.033 1 1 417 . 15 1 1 A 68 68 HIS HA H 38 4.490 4.492 -0.002 1 1 421 . 15 1 1 A 68 68 HIS C C 38 172.900 174.362 -1.462 1 1 422 . 15 1 1 A 68 68 HIS CA C 38 57.600 57.221 0.379 1 1 423 . 15 1 1 A 68 68 HIS CB C 38 26.600 26.929 -0.329 1 1 425 . 15 1 1 A 68 68 HIS N N 38 118.100 114.696 3.404 1 1 426 . 15 1 1 A 69 69 GLN H H 39 7.650 7.990 -0.340 1 1 427 . 15 1 1 A 69 69 GLN HA H 39 4.830 4.509 0.321 1 1 434 . 15 1 1 A 69 69 GLN CA C 39 53.600 53.889 -0.289 1 1 435 . 15 1 1 A 69 69 GLN CB C 39 28.500 28.732 -0.232 1 1 438 . 15 1 1 A 69 69 GLN N N 39 116.700 119.038 -2.338 1 1 440 . 15 1 1 A 70 70 PRO HA H 40 4.680 4.450 0.230 1 1 447 . 15 1 1 A 70 70 PRO C C 40 176.700 176.843 -0.143 1 1 448 . 15 1 1 A 70 70 PRO CA C 40 63.900 63.264 0.636 1 1 449 . 15 1 1 A 70 70 PRO CB C 40 32.200 31.964 0.236 1 1 452 . 15 1 1 A 71 71 LEU H H 41 8.240 8.828 -0.588 1 1 453 . 15 1 1 A 71 71 LEU HA H 41 4.550 4.686 -0.136 1 1 463 . 15 1 1 A 71 71 LEU C C 41 177.700 176.271 1.429 1 1 464 . 15 1 1 A 71 71 LEU CA C 41 54.600 53.952 0.648 1 1 465 . 15 1 1 A 71 71 LEU CB C 41 43.500 43.321 0.179 1 1 469 . 15 1 1 A 71 71 LEU N N 41 124.600 122.519 2.081 1 1 470 . 15 1 1 A 72 72 GLN H H 42 9.240 8.968 0.272 1 1 471 . 15 1 1 A 72 72 GLN HA H 42 4.540 4.673 -0.133 1 1 478 . 15 1 1 A 72 72 GLN C C 42 175.000 175.288 -0.288 1 1 479 . 15 1 1 A 72 72 GLN CA C 42 55.600 55.752 -0.152 1 1 480 . 15 1 1 A 72 72 GLN CB C 42 29.700 29.408 0.292 1 1 483 . 15 1 1 A 72 72 GLN N N 42 122.000 124.176 -2.176 1 1 485 . 15 1 1 A 73 73 VAL H H 43 8.570 8.642 -0.072 1 1 486 . 15 1 1 A 73 73 VAL HA H 43 4.310 4.197 0.113 1 1 494 . 15 1 1 A 73 73 VAL C C 43 175.700 175.657 0.043 1 1 495 . 15 1 1 A 73 73 VAL CA C 43 62.300 63.108 -0.808 1 1 496 . 15 1 1 A 73 73 VAL CB C 43 32.100 31.593 0.507 1 1 499 . 15 1 1 A 73 73 VAL N N 43 126.600 127.761 -1.161 1 1 500 . 15 1 1 A 74 74 LEU H H 44 9.010 9.493 -0.483 1 1 501 . 15 1 1 A 74 74 LEU HA H 44 4.540 4.789 -0.249 1 1 511 . 15 1 1 A 74 74 LEU C C 44 175.700 174.694 1.006 1 1 512 . 15 1 1 A 74 74 LEU CA C 44 53.600 53.919 -0.319 1 1 513 . 15 1 1 A 74 74 LEU CB C 44 42.600 41.646 0.954 1 1 517 . 15 1 1 A 74 74 LEU N N 44 130.500 128.630 1.870 1 1 518 . 15 1 1 A 75 75 LYS H H 45 8.480 9.047 -0.567 1 1 519 . 15 1 1 A 75 75 LYS HA H 45 4.880 4.966 -0.086 1 1 528 . 15 1 1 A 75 75 LYS C C 45 175.700 175.031 0.669 1 1 529 . 15 1 1 A 75 75 LYS CA C 45 55.800 55.218 0.582 1 1 530 . 15 1 1 A 75 75 LYS CB C 45 33.800 33.912 -0.112 1 1 534 . 15 1 1 A 75 75 LYS N N 45 124.100 126.571 -2.471 1 1 535 . 15 1 1 A 76 76 ALA H H 46 8.250 8.827 -0.577 1 1 536 . 15 1 1 A 76 76 ALA HA H 46 4.560 4.620 -0.060 1 1 540 . 15 1 1 A 76 76 ALA CA C 46 52.100 50.470 1.630 1 1 541 . 15 1 1 A 76 76 ALA CB C 46 20.900 19.919 0.981 1 1 542 . 15 1 1 A 76 76 ALA N N 46 126.600 129.216 -2.616 1 1 543 . 15 1 1 A 77 77 CYS HA H 47 4.140 4.308 -0.168 1 1 546 . 15 1 1 A 77 77 CYS CA C 47 59.900 61.147 -1.247 1 1 547 . 15 1 1 A 77 77 CYS CB C 47 25.900 27.391 -1.491 1 1 548 . 15 1 1 A 78 78 GLY HA2 H 48 3.720 3.964 -0.244 1 1 549 . 15 1 1 A 78 78 GLY HA3 H 48 4.110 3.965 0.145 1 1 550 . 15 1 1 A 78 78 GLY C C 48 173.300 174.326 -1.026 1 1 551 . 15 1 1 A 78 78 GLY CA C 48 45.600 46.134 -0.534 1 1 552 . 15 1 1 A 79 79 ALA H H 49 7.830 7.123 0.707 1 1 553 . 15 1 1 A 79 79 ALA HA H 49 4.660 4.407 0.253 1 1 557 . 15 1 1 A 79 79 ALA C C 49 176.200 176.307 -0.107 1 1 558 . 15 1 1 A 79 79 ALA CA C 49 51.300 51.947 -0.647 1 1 559 . 15 1 1 A 79 79 ALA CB C 49 21.400 20.306 1.094 1 1 560 . 15 1 1 A 79 79 ALA N N 49 124.100 123.041 1.059 1 1 561 . 15 1 1 A 80 80 VAL H H 50 8.090 8.594 -0.504 1 1 562 . 15 1 1 A 80 80 VAL HA H 50 4.630 5.371 -0.741 1 1 570 . 15 1 1 A 80 80 VAL C C 50 174.300 172.818 1.482 1 1 571 . 15 1 1 A 80 80 VAL CA C 50 61.500 59.588 1.912 1 1 572 . 15 1 1 A 80 80 VAL CB C 50 34.200 35.458 -1.258 1 1 575 . 15 1 1 A 80 80 VAL N N 50 119.800 118.496 1.304 1 1 576 . 15 1 1 A 81 81 ASP H H 51 8.550 9.165 -0.615 1 1 577 . 15 1 1 A 81 81 ASP HA H 51 5.080 5.173 -0.093 1 1 580 . 15 1 1 A 81 81 ASP C C 51 173.600 174.579 -0.979 1 1 581 . 15 1 1 A 81 81 ASP CA C 51 52.900 52.456 0.444 1 1 582 . 15 1 1 A 81 81 ASP CB C 51 45.500 44.263 1.237 1 1 583 . 15 1 1 A 81 81 ASP N N 51 125.500 127.187 -1.687 1 1 584 . 15 1 1 A 82 82 TYR H H 52 8.970 8.650 0.320 1 1 585 . 15 1 1 A 82 82 TYR HA H 52 5.140 5.237 -0.097 1 1 592 . 15 1 1 A 82 82 TYR C C 52 174.600 174.415 0.185 1 1 593 . 15 1 1 A 82 82 TYR CA C 52 57.400 56.595 0.805 1 1 594 . 15 1 1 A 82 82 TYR CB C 52 41.200 40.278 0.922 1 1 599 . 15 1 1 A 82 82 TYR N N 52 118.700 117.746 0.954 1 1 600 . 15 1 1 A 83 83 PHE H H 53 9.210 9.419 -0.209 1 1 601 . 15 1 1 A 83 83 PHE HA H 53 5.080 5.148 -0.068 1 1 609 . 15 1 1 A 83 83 PHE C C 53 173.200 173.866 -0.666 1 1 610 . 15 1 1 A 83 83 PHE CA C 53 56.600 56.947 -0.347 1 1 611 . 15 1 1 A 83 83 PHE CB C 53 44.400 41.081 3.319 1 1 617 . 15 1 1 A 83 83 PHE N N 53 123.300 125.282 -1.982 1 1 618 . 15 1 1 A 84 84 CYS H H 54 9.130 9.161 -0.031 1 1 619 . 15 1 1 A 84 84 CYS HA H 54 4.820 4.690 0.130 1 1 622 . 15 1 1 A 84 84 CYS C C 54 175.900 173.177 2.723 1 1 623 . 15 1 1 A 84 84 CYS CA C 54 58.300 57.333 0.967 1 1 624 . 15 1 1 A 84 84 CYS CB C 54 29.700 27.814 1.886 1 1 625 . 15 1 1 A 84 84 CYS N N 54 131.000 127.444 3.556 1 1 626 . 15 1 1 A 85 85 GLN H H 55 9.500 8.548 0.952 1 1 627 . 15 1 1 A 85 85 GLN HA H 55 4.200 3.888 0.312 1 1 634 . 15 1 1 A 85 85 GLN C C 55 174.700 175.013 -0.313 1 1 635 . 15 1 1 A 85 85 GLN CA C 55 56.700 55.102 1.598 1 1 636 . 15 1 1 A 85 85 GLN CB C 55 29.000 28.107 0.893 1 1 639 . 15 1 1 A 85 85 GLN N N 55 129.000 128.885 0.115 1 1 641 . 15 1 1 A 86 86 HIS H H 56 8.880 7.984 0.896 1 1 642 . 15 1 1 A 86 86 HIS HA H 56 4.600 4.707 -0.107 1 1 646 . 15 1 1 A 86 86 HIS C C 56 175.000 175.064 -0.064 1 1 647 . 15 1 1 A 86 86 HIS CA C 56 55.300 55.347 -0.047 1 1 648 . 15 1 1 A 86 86 HIS CB C 56 30.300 30.704 -0.404 1 1 650 . 15 1 1 A 86 86 HIS N N 56 122.500 125.454 -2.954 1 1 651 . 15 1 1 A 87 87 GLY H H 57 7.290 7.880 -0.590 1 1 652 . 15 1 1 A 87 87 GLY HA2 H 57 3.480 3.818 -0.338 1 1 653 . 15 1 1 A 87 87 GLY HA3 H 57 4.170 3.853 0.317 1 1 654 . 15 1 1 A 87 87 GLY C C 57 175.800 174.190 1.610 1 1 655 . 15 1 1 A 87 87 GLY CA C 57 45.100 46.191 -1.091 1 1 656 . 15 1 1 A 87 87 GLY N N 57 105.800 108.741 -2.941 1 1 657 . 15 1 1 A 88 88 HIS H H 58 7.490 8.086 -0.596 1 1 658 . 15 1 1 A 88 88 HIS HA H 58 4.680 4.628 0.052 1 1 663 . 15 1 1 A 88 88 HIS C C 58 174.200 175.684 -1.484 1 1 664 . 15 1 1 A 88 88 HIS CA C 58 59.900 57.423 2.477 1 1 665 . 15 1 1 A 88 88 HIS CB C 58 30.100 31.327 -1.227 1 1 668 . 15 1 1 A 88 88 HIS N N 58 116.400 116.779 -0.379 1 1 669 . 15 1 1 A 89 89 GLY H H 59 7.610 7.894 -0.284 1 1 670 . 15 1 1 A 89 89 GLY HA2 H 59 3.000 3.926 -0.926 1 1 671 . 15 1 1 A 89 89 GLY HA3 H 59 3.770 4.076 -0.306 1 1 672 . 15 1 1 A 89 89 GLY C C 59 173.100 173.773 -0.673 1 1 673 . 15 1 1 A 89 89 GLY CA C 59 45.700 44.674 1.026 1 1 674 . 15 1 1 A 89 89 GLY N N 59 108.000 105.809 2.191 1 1 675 . 15 1 1 A 90 90 LEU H H 60 8.430 8.537 -0.107 1 1 676 . 15 1 1 A 90 90 LEU HA H 60 4.720 4.542 0.178 1 1 686 . 15 1 1 A 90 90 LEU C C 60 176.900 176.021 0.879 1 1 687 . 15 1 1 A 90 90 LEU CA C 60 55.900 54.833 1.067 1 1 688 . 15 1 1 A 90 90 LEU CB C 60 42.400 41.751 0.649 1 1 692 . 15 1 1 A 90 90 LEU N N 60 124.400 123.565 0.835 1 1 693 . 15 1 1 A 91 91 ILE H H 61 8.750 9.285 -0.535 1 1 694 . 15 1 1 A 91 91 ILE HA H 61 4.300 4.502 -0.202 1 1 704 . 15 1 1 A 91 91 ILE C C 61 175.700 175.795 -0.095 1 1 705 . 15 1 1 A 91 91 ILE CA C 61 57.300 60.346 -3.046 1 1 706 . 15 1 1 A 91 91 ILE CB C 61 37.900 39.365 -1.465 1 1 710 . 15 1 1 A 91 91 ILE N N 61 128.400 126.206 2.194 1 1 711 . 15 1 1 A 92 92 SER H H 62 8.460 8.836 -0.376 1 1 712 . 15 1 1 A 92 92 SER HA H 62 4.450 4.484 -0.034 1 1 715 . 15 1 1 A 92 92 SER C C 62 176.500 175.584 0.916 1 1 716 . 15 1 1 A 92 92 SER CA C 62 58.600 58.742 -0.142 1 1 717 . 15 1 1 A 92 92 SER CB C 62 63.700 63.329 0.371 1 1 718 . 15 1 1 A 92 92 SER N N 62 121.700 122.597 -0.897 1 1 719 . 15 1 1 A 93 93 LYS H H 63 9.040 8.783 0.257 1 1 720 . 15 1 1 A 93 93 LYS HA H 63 3.880 4.116 -0.236 1 1 729 . 15 1 1 A 93 93 LYS C C 63 178.100 178.262 -0.162 1 1 730 . 15 1 1 A 93 93 LYS CA C 63 60.400 59.184 1.216 1 1 731 . 15 1 1 A 93 93 LYS CB C 63 32.300 32.742 -0.442 1 1 735 . 15 1 1 A 93 93 LYS N N 63 126.700 126.829 -0.129 1 1 736 . 15 1 1 A 94 94 LYS H H 64 8.040 7.623 0.417 1 1 737 . 15 1 1 A 94 94 LYS HA H 64 4.220 4.304 -0.084 1 1 746 . 15 1 1 A 94 94 LYS C C 64 176.900 176.746 0.154 1 1 747 . 15 1 1 A 94 94 LYS CA C 64 57.900 57.465 0.435 1 1 748 . 15 1 1 A 94 94 LYS CB C 64 32.400 32.387 0.013 1 1 752 . 15 1 1 A 94 94 LYS N N 64 114.800 117.492 -2.692 1 1 753 . 15 1 1 A 95 95 ARG H H 65 7.990 8.060 -0.070 1 1 754 . 15 1 1 A 95 95 ARG HA H 65 4.350 4.468 -0.118 1 1 761 . 15 1 1 A 95 95 ARG C C 65 176.100 176.208 -0.108 1 1 762 . 15 1 1 A 95 95 ARG CA C 65 56.000 55.438 0.562 1 1 763 . 15 1 1 A 95 95 ARG CB C 65 32.400 30.615 1.785 1 1 766 . 15 1 1 A 95 95 ARG N N 65 116.500 119.260 -2.760 1 1 767 . 15 1 1 A 96 96 VAL H H 66 6.820 7.162 -0.342 1 1 768 . 15 1 1 A 96 96 VAL HA H 66 2.850 3.642 -0.792 1 1 776 . 15 1 1 A 96 96 VAL C C 66 174.400 174.710 -0.310 1 1 777 . 15 1 1 A 96 96 VAL CA C 66 65.200 62.186 3.014 1 1 778 . 15 1 1 A 96 96 VAL CB C 66 32.300 31.591 0.709 1 1 781 . 15 1 1 A 96 96 VAL N N 66 120.000 120.094 -0.094 1 1 782 . 15 1 1 A 97 97 GLU H H 67 7.290 8.577 -1.287 1 1 783 . 15 1 1 A 97 97 GLU HA H 67 4.380 4.332 0.048 1 1 788 . 15 1 1 A 97 97 GLU C C 67 173.800 174.889 -1.089 1 1 789 . 15 1 1 A 97 97 GLU CA C 67 54.500 55.407 -0.907 1 1 790 . 15 1 1 A 97 97 GLU CB C 67 30.700 29.829 0.871 1 1 792 . 15 1 1 A 97 97 GLU N N 67 126.200 127.007 -0.807 1 1 793 . 15 1 1 A 98 98 PHE H H 68 8.350 8.906 -0.556 1 1 794 . 15 1 1 A 98 98 PHE HA H 68 5.400 4.960 0.440 1 1 802 . 15 1 1 A 98 98 PHE C C 68 176.200 176.090 0.110 1 1 803 . 15 1 1 A 98 98 PHE CA C 68 57.800 57.013 0.787 1 1 804 . 15 1 1 A 98 98 PHE CB C 68 41.100 38.776 2.324 1 1 810 . 15 1 1 A 98 98 PHE N N 68 124.500 127.092 -2.592 1 1 811 . 15 1 1 A 99 99 VAL H H 69 8.800 8.606 0.194 1 1 812 . 15 1 1 A 99 99 VAL HA H 69 4.720 4.978 -0.258 1 1 820 . 15 1 1 A 99 99 VAL C C 69 175.100 175.969 -0.869 1 1 821 . 15 1 1 A 99 99 VAL CA C 69 58.900 59.506 -0.606 1 1 822 . 15 1 1 A 99 99 VAL CB C 69 35.700 34.633 1.067 1 1 825 . 15 1 1 A 99 99 VAL N N 69 115.600 118.186 -2.586 1 1 826 . 15 1 1 A 100 100 LEU H H 70 8.510 8.561 -0.051 1 1 827 . 15 1 1 A 100 100 LEU HA H 70 4.460 4.429 0.031 1 1 837 . 15 1 1 A 100 100 LEU C C 70 176.500 178.010 -1.510 1 1 838 . 15 1 1 A 100 100 LEU CA C 70 55.800 54.811 0.989 1 1 839 . 15 1 1 A 100 100 LEU CB C 70 41.800 42.169 -0.369 1 1 843 . 15 1 1 A 100 100 LEU N N 70 122.100 123.861 -1.761 1 1 12 . 16 1 1 A 32 32 GLU H H 2 8.370 8.581 -0.211 1 1 13 . 16 1 1 A 32 32 GLU HA H 2 4.280 4.534 -0.254 1 1 18 . 16 1 1 A 32 32 GLU C C 2 175.100 174.951 0.149 1 1 19 . 16 1 1 A 32 32 GLU CA C 2 56.100 55.916 0.184 1 1 20 . 16 1 1 A 32 32 GLU CB C 2 30.700 30.177 0.523 1 1 22 . 16 1 1 A 32 32 GLU N N 2 122.200 123.981 -1.781 1 1 23 . 16 1 1 A 33 33 LEU H H 3 8.530 9.010 -0.480 1 1 24 . 16 1 1 A 33 33 LEU HA H 3 4.600 4.747 -0.147 1 1 34 . 16 1 1 A 33 33 LEU C C 3 175.700 176.018 -0.318 1 1 35 . 16 1 1 A 33 33 LEU CA C 3 53.700 53.761 -0.061 1 1 36 . 16 1 1 A 33 33 LEU CB C 3 44.800 43.520 1.280 1 1 40 . 16 1 1 A 33 33 LEU N N 3 123.500 126.398 -2.898 1 1 41 . 16 1 1 A 34 34 HIS H H 4 8.420 8.826 -0.406 1 1 42 . 16 1 1 A 34 34 HIS HA H 4 4.820 5.199 -0.379 1 1 46 . 16 1 1 A 34 34 HIS C C 4 173.500 174.851 -1.351 1 1 47 . 16 1 1 A 34 34 HIS CA C 4 55.300 54.321 0.979 1 1 48 . 16 1 1 A 34 34 HIS CB C 4 32.300 32.517 -0.217 1 1 50 . 16 1 1 A 34 34 HIS N N 4 119.600 120.903 -1.303 1 1 51 . 16 1 1 A 35 35 CYS H H 5 9.320 8.601 0.719 1 1 52 . 16 1 1 A 35 35 CYS HA H 5 4.310 4.546 -0.236 1 1 55 . 16 1 1 A 35 35 CYS CA C 5 57.300 57.386 -0.086 1 1 56 . 16 1 1 A 35 35 CYS CB C 5 31.900 28.383 3.517 1 1 57 . 16 1 1 A 35 35 CYS N N 5 125.600 120.873 4.727 1 1 58 . 16 1 1 A 36 36 PRO HA H 6 4.460 4.470 -0.010 1 1 65 . 16 1 1 A 36 36 PRO C C 6 177.000 177.910 -0.910 1 1 66 . 16 1 1 A 36 36 PRO CA C 6 64.200 64.500 -0.300 1 1 67 . 16 1 1 A 36 36 PRO CB C 6 32.300 31.974 0.326 1 1 70 . 16 1 1 A 37 37 GLN H H 7 9.280 8.297 0.983 1 1 71 . 16 1 1 A 37 37 GLN HA H 7 4.510 4.416 0.094 1 1 78 . 16 1 1 A 37 37 GLN C C 7 177.600 176.090 1.510 1 1 79 . 16 1 1 A 37 37 GLN CA C 7 57.400 57.345 0.055 1 1 80 . 16 1 1 A 37 37 GLN CB C 7 29.900 29.895 0.005 1 1 83 . 16 1 1 A 37 37 GLN N N 7 119.800 116.108 3.692 1 1 85 . 16 1 1 A 38 38 CYS H H 8 8.770 8.032 0.738 1 1 86 . 16 1 1 A 38 38 CYS HA H 8 5.040 4.587 0.453 1 1 89 . 16 1 1 A 38 38 CYS C C 8 176.400 174.957 1.443 1 1 90 . 16 1 1 A 38 38 CYS CA C 8 59.200 58.425 0.775 1 1 91 . 16 1 1 A 38 38 CYS CB C 8 32.800 26.756 6.044 1 1 92 . 16 1 1 A 38 38 CYS N N 8 119.800 115.565 4.235 1 1 93 . 16 1 1 A 39 39 GLN H H 9 8.210 7.912 0.298 1 1 94 . 16 1 1 A 39 39 GLN HA H 9 4.170 4.342 -0.172 1 1 101 . 16 1 1 A 39 39 GLN C C 9 174.700 175.491 -0.791 1 1 102 . 16 1 1 A 39 39 GLN CA C 9 59.100 56.902 2.198 1 1 103 . 16 1 1 A 39 39 GLN CB C 9 26.100 28.974 -2.874 1 1 106 . 16 1 1 A 39 39 GLN N N 9 116.200 124.206 -8.006 1 1 108 . 16 1 1 A 40 40 HIS H H 10 8.670 9.024 -0.354 1 1 109 . 16 1 1 A 40 40 HIS HA H 10 4.540 4.826 -0.286 1 1 113 . 16 1 1 A 40 40 HIS C C 10 175.200 175.305 -0.105 1 1 114 . 16 1 1 A 40 40 HIS CA C 10 58.000 57.087 0.913 1 1 115 . 16 1 1 A 40 40 HIS CB C 10 31.200 31.920 -0.720 1 1 117 . 16 1 1 A 40 40 HIS N N 10 123.200 122.408 0.792 1 1 118 . 16 1 1 A 41 41 VAL H H 11 8.180 7.664 0.516 1 1 119 . 16 1 1 A 41 41 VAL HA H 11 3.880 4.644 -0.764 1 1 127 . 16 1 1 A 41 41 VAL C C 11 176.300 173.869 2.431 1 1 128 . 16 1 1 A 41 41 VAL CA C 11 64.100 60.711 3.389 1 1 129 . 16 1 1 A 41 41 VAL CB C 11 32.100 34.487 -2.387 1 1 132 . 16 1 1 A 41 41 VAL N N 11 123.400 114.754 8.646 1 1 133 . 16 1 1 A 42 42 LEU H H 12 8.340 9.200 -0.860 1 1 134 . 16 1 1 A 42 42 LEU HA H 12 4.480 4.751 -0.271 1 1 144 . 16 1 1 A 42 42 LEU C C 12 176.700 175.581 1.119 1 1 145 . 16 1 1 A 42 42 LEU CA C 12 54.300 54.335 -0.035 1 1 146 . 16 1 1 A 42 42 LEU CB C 12 43.800 41.262 2.538 1 1 150 . 16 1 1 A 42 42 LEU N N 12 126.600 128.503 -1.903 1 1 151 . 16 1 1 A 43 43 ASP H H 13 8.660 8.531 0.129 1 1 152 . 16 1 1 A 43 43 ASP HA H 13 4.910 4.732 0.178 1 1 155 . 16 1 1 A 43 43 ASP C C 13 175.700 175.785 -0.085 1 1 156 . 16 1 1 A 43 43 ASP CA C 13 53.800 54.068 -0.268 1 1 157 . 16 1 1 A 43 43 ASP CB C 13 42.400 41.090 1.310 1 1 158 . 16 1 1 A 43 43 ASP N N 13 121.800 126.539 -4.739 1 1 159 . 16 1 1 A 44 44 GLN H H 14 8.740 8.657 0.083 1 1 160 . 16 1 1 A 44 44 GLN HA H 14 4.800 5.196 -0.396 1 1 167 . 16 1 1 A 44 44 GLN C C 14 175.000 173.907 1.093 1 1 168 . 16 1 1 A 44 44 GLN CA C 14 55.700 54.370 1.330 1 1 169 . 16 1 1 A 44 44 GLN CB C 14 30.600 31.470 -0.870 1 1 172 . 16 1 1 A 44 44 GLN N N 14 122.600 124.017 -1.417 1 1 174 . 16 1 1 A 45 45 ASP H H 15 8.460 8.687 -0.227 1 1 175 . 16 1 1 A 45 45 ASP HA H 15 4.640 4.828 -0.188 1 1 178 . 16 1 1 A 45 45 ASP CA C 15 54.000 53.745 0.255 1 1 179 . 16 1 1 A 45 45 ASP CB C 15 42.800 43.779 -0.979 1 1 180 . 16 1 1 A 45 45 ASP N N 15 122.800 122.011 0.789 1 1 181 . 16 1 1 A 46 46 ASN HA H 16 4.330 4.582 -0.252 1 1 186 . 16 1 1 A 46 46 ASN CA C 16 54.400 54.592 -0.192 1 1 187 . 16 1 1 A 46 46 ASN CB C 16 38.500 38.317 0.183 1 1 189 . 16 1 1 A 47 47 GLY H H 17 8.360 8.620 -0.260 1 1 190 . 16 1 1 A 47 47 GLY HA2 H 17 2.960 4.088 -1.128 1 1 191 . 16 1 1 A 47 47 GLY HA3 H 17 3.270 4.157 -0.887 1 1 192 . 16 1 1 A 47 47 GLY C C 17 173.500 173.590 -0.090 1 1 193 . 16 1 1 A 47 47 GLY CA C 17 45.500 45.407 0.093 1 1 194 . 16 1 1 A 47 47 GLY N N 17 106.800 106.679 0.121 1 1 195 . 16 1 1 A 48 48 HIS H H 18 7.940 7.046 0.894 1 1 196 . 16 1 1 A 48 48 HIS HA H 18 5.050 5.279 -0.229 1 1 201 . 16 1 1 A 48 48 HIS C C 18 173.400 172.699 0.701 1 1 202 . 16 1 1 A 48 48 HIS CA C 18 54.700 53.905 0.795 1 1 203 . 16 1 1 A 48 48 HIS CB C 18 32.400 32.956 -0.556 1 1 205 . 16 1 1 A 48 48 HIS N N 18 119.100 114.620 4.480 1 1 206 . 16 1 1 A 49 49 ALA H H 19 8.940 8.734 0.206 1 1 207 . 16 1 1 A 49 49 ALA HA H 19 5.180 5.178 0.002 1 1 211 . 16 1 1 A 49 49 ALA C C 19 175.300 176.592 -1.292 1 1 212 . 16 1 1 A 49 49 ALA CA C 19 50.600 50.498 0.102 1 1 213 . 16 1 1 A 49 49 ALA CB C 19 22.200 21.805 0.395 1 1 214 . 16 1 1 A 49 49 ALA N N 19 124.700 122.515 2.185 1 1 215 . 16 1 1 A 50 50 ARG H H 20 8.540 9.164 -0.624 1 1 216 . 16 1 1 A 50 50 ARG HA H 20 5.180 5.144 0.036 1 1 223 . 16 1 1 A 50 50 ARG C C 20 174.400 174.073 0.327 1 1 224 . 16 1 1 A 50 50 ARG CA C 20 54.200 54.581 -0.381 1 1 225 . 16 1 1 A 50 50 ARG CB C 20 34.200 33.841 0.359 1 1 228 . 16 1 1 A 50 50 ARG N N 20 120.000 116.268 3.732 1 1 229 . 16 1 1 A 51 51 CYS H H 21 8.940 8.399 0.541 1 1 230 . 16 1 1 A 51 51 CYS HA H 21 4.660 4.909 -0.249 1 1 233 . 16 1 1 A 51 51 CYS C C 21 178.000 175.652 2.348 1 1 234 . 16 1 1 A 51 51 CYS CA C 21 59.100 57.167 1.933 1 1 235 . 16 1 1 A 51 51 CYS CB C 21 31.700 29.501 2.199 1 1 236 . 16 1 1 A 51 51 CYS N N 21 127.700 121.224 6.476 1 1 237 . 16 1 1 A 52 52 ARG H H 22 9.320 8.950 0.370 1 1 238 . 16 1 1 A 52 52 ARG HA H 22 4.130 4.056 0.074 1 1 245 . 16 1 1 A 52 52 ARG C C 22 176.400 177.603 -1.203 1 1 246 . 16 1 1 A 52 52 ARG CA C 22 57.900 59.658 -1.758 1 1 247 . 16 1 1 A 52 52 ARG CB C 22 30.300 29.912 0.388 1 1 250 . 16 1 1 A 52 52 ARG N N 22 130.200 127.996 2.204 1 1 251 . 16 1 1 A 53 53 SER H H 23 8.720 7.949 0.771 1 1 252 . 16 1 1 A 53 53 SER HA H 23 4.360 4.230 0.130 1 1 255 . 16 1 1 A 53 53 SER C C 23 176.000 176.416 -0.416 1 1 256 . 16 1 1 A 53 53 SER CA C 23 59.900 60.262 -0.362 1 1 257 . 16 1 1 A 53 53 SER CB C 23 62.900 62.816 0.084 1 1 258 . 16 1 1 A 53 53 SER N N 23 116.800 114.714 2.086 1 1 259 . 16 1 1 A 54 54 CYS H H 24 9.290 7.840 1.450 1 1 260 . 16 1 1 A 54 54 CYS C C 24 177.200 174.914 2.286 1 1 261 . 16 1 1 A 54 54 CYS N N 24 121.000 117.288 3.712 1 1 262 . 16 1 1 A 55 55 GLY H H 25 7.630 8.047 -0.417 1 1 263 . 16 1 1 A 55 55 GLY HA2 H 25 3.810 3.977 -0.167 1 1 264 . 16 1 1 A 55 55 GLY HA3 H 25 4.220 4.009 0.211 1 1 265 . 16 1 1 A 55 55 GLY CA C 25 46.000 45.065 0.935 1 1 266 . 16 1 1 A 55 55 GLY N N 25 111.500 108.554 2.946 1 1 267 . 16 1 1 A 56 56 GLU HA H 26 4.290 4.111 0.179 1 1 272 . 16 1 1 A 56 56 GLU C C 26 175.000 175.811 -0.811 1 1 273 . 16 1 1 A 56 56 GLU CA C 26 57.500 56.454 1.046 1 1 274 . 16 1 1 A 56 56 GLU CB C 26 30.300 30.558 -0.258 1 1 275 . 16 1 1 A 57 57 PHE H H 27 8.610 8.064 0.546 1 1 276 . 16 1 1 A 57 57 PHE HA H 27 5.210 5.744 -0.534 1 1 284 . 16 1 1 A 57 57 PHE C C 27 175.000 174.562 0.438 1 1 285 . 16 1 1 A 57 57 PHE CA C 27 57.100 55.320 1.780 1 1 286 . 16 1 1 A 57 57 PHE CB C 27 40.800 42.030 -1.230 1 1 292 . 16 1 1 A 57 57 PHE N N 27 124.500 119.726 4.774 1 1 293 . 16 1 1 A 58 58 ILE H H 28 8.730 9.791 -1.061 1 1 294 . 16 1 1 A 58 58 ILE HA H 28 4.300 4.665 -0.365 1 1 304 . 16 1 1 A 58 58 ILE C C 28 174.600 175.655 -1.055 1 1 305 . 16 1 1 A 58 58 ILE CA C 28 59.700 60.275 -0.575 1 1 306 . 16 1 1 A 58 58 ILE CB C 28 41.700 40.099 1.601 1 1 310 . 16 1 1 A 58 58 ILE N N 28 126.100 122.834 3.266 1 1 311 . 16 1 1 A 59 59 GLU H H 29 8.640 8.814 -0.174 1 1 312 . 16 1 1 A 59 59 GLU HA H 29 4.290 4.537 -0.247 1 1 317 . 16 1 1 A 59 59 GLU C C 29 175.600 176.364 -0.764 1 1 318 . 16 1 1 A 59 59 GLU CA C 29 56.400 56.969 -0.569 1 1 319 . 16 1 1 A 59 59 GLU CB C 29 30.300 30.148 0.152 1 1 321 . 16 1 1 A 59 59 GLU N N 29 127.100 127.928 -0.828 1 1 322 . 16 1 1 A 60 60 MET H H 30 8.410 9.034 -0.624 1 1 323 . 16 1 1 A 60 60 MET HA H 30 4.860 5.365 -0.505 1 1 331 . 16 1 1 A 60 60 MET C C 30 175.200 175.088 0.112 1 1 332 . 16 1 1 A 60 60 MET CA C 30 55.300 54.071 1.229 1 1 333 . 16 1 1 A 60 60 MET CB C 30 35.300 34.178 1.122 1 1 336 . 16 1 1 A 60 60 MET N N 30 123.800 123.767 0.033 1 1 337 . 16 1 1 A 61 61 LYS H H 31 9.180 8.819 0.361 1 1 338 . 16 1 1 A 61 61 LYS HA H 31 4.650 4.886 -0.236 1 1 347 . 16 1 1 A 61 61 LYS C C 31 174.300 175.443 -1.143 1 1 348 . 16 1 1 A 61 61 LYS CA C 31 55.200 55.136 0.064 1 1 349 . 16 1 1 A 61 61 LYS CB C 31 34.400 33.622 0.778 1 1 353 . 16 1 1 A 61 61 LYS N N 31 122.600 124.798 -2.198 1 1 354 . 16 1 1 A 62 62 ALA H H 32 8.350 8.743 -0.393 1 1 355 . 16 1 1 A 62 62 ALA HA H 32 4.210 4.570 -0.360 1 1 359 . 16 1 1 A 62 62 ALA C C 32 176.000 177.242 -1.242 1 1 360 . 16 1 1 A 62 62 ALA CA C 32 50.900 51.684 -0.784 1 1 361 . 16 1 1 A 62 62 ALA CB C 32 21.100 18.941 2.159 1 1 362 . 16 1 1 A 62 62 ALA N N 32 127.200 128.540 -1.340 1 1 363 . 16 1 1 A 63 63 LEU H H 33 9.180 9.003 0.177 1 1 364 . 16 1 1 A 63 63 LEU HA H 33 4.610 4.857 -0.247 1 1 374 . 16 1 1 A 63 63 LEU C C 33 175.000 175.773 -0.773 1 1 375 . 16 1 1 A 63 63 LEU CA C 33 52.800 53.465 -0.665 1 1 376 . 16 1 1 A 63 63 LEU CB C 33 44.200 43.642 0.558 1 1 380 . 16 1 1 A 63 63 LEU N N 33 125.100 123.111 1.989 1 1 381 . 16 1 1 A 64 64 CYS H H 34 8.050 8.570 -0.520 1 1 382 . 16 1 1 A 64 64 CYS HA H 34 4.370 4.607 -0.237 1 1 385 . 16 1 1 A 64 64 CYS CA C 34 56.500 56.180 0.320 1 1 386 . 16 1 1 A 64 64 CYS CB C 34 31.500 29.386 2.114 1 1 387 . 16 1 1 A 64 64 CYS N N 34 123.400 120.908 2.492 1 1 388 . 16 1 1 A 65 65 PRO HA H 35 4.240 4.347 -0.107 1 1 395 . 16 1 1 A 65 65 PRO C C 35 175.500 177.483 -1.983 1 1 396 . 16 1 1 A 65 65 PRO CA C 35 63.800 65.141 -1.341 1 1 397 . 16 1 1 A 65 65 PRO CB C 35 32.000 31.686 0.314 1 1 400 . 16 1 1 A 66 66 ASP H H 36 8.790 8.692 0.098 1 1 401 . 16 1 1 A 66 66 ASP HA H 36 4.520 4.432 0.088 1 1 404 . 16 1 1 A 66 66 ASP C C 36 176.600 175.898 0.702 1 1 405 . 16 1 1 A 66 66 ASP CA C 36 56.300 54.783 1.517 1 1 406 . 16 1 1 A 66 66 ASP CB C 36 40.800 39.415 1.385 1 1 407 . 16 1 1 A 66 66 ASP N N 36 121.700 114.880 6.820 1 1 408 . 16 1 1 A 67 67 CYS H H 37 7.750 8.014 -0.264 1 1 409 . 16 1 1 A 67 67 CYS HA H 37 4.900 4.559 0.341 1 1 412 . 16 1 1 A 67 67 CYS C C 37 175.800 175.399 0.401 1 1 413 . 16 1 1 A 67 67 CYS CA C 37 58.200 59.435 -1.235 1 1 414 . 16 1 1 A 67 67 CYS CB C 37 32.800 30.115 2.685 1 1 415 . 16 1 1 A 67 67 CYS N N 37 116.000 117.635 -1.635 1 1 416 . 16 1 1 A 68 68 HIS H H 38 7.930 9.074 -1.144 1 1 417 . 16 1 1 A 68 68 HIS HA H 38 4.490 4.162 0.328 1 1 421 . 16 1 1 A 68 68 HIS C C 38 172.900 173.704 -0.804 1 1 422 . 16 1 1 A 68 68 HIS CA C 38 57.600 56.987 0.613 1 1 423 . 16 1 1 A 68 68 HIS CB C 38 26.600 29.082 -2.482 1 1 425 . 16 1 1 A 68 68 HIS N N 38 118.100 118.860 -0.760 1 1 426 . 16 1 1 A 69 69 GLN H H 39 7.650 7.918 -0.268 1 1 427 . 16 1 1 A 69 69 GLN HA H 39 4.830 4.743 0.087 1 1 434 . 16 1 1 A 69 69 GLN CA C 39 53.600 52.650 0.950 1 1 435 . 16 1 1 A 69 69 GLN CB C 39 28.500 29.468 -0.968 1 1 438 . 16 1 1 A 69 69 GLN N N 39 116.700 119.703 -3.003 1 1 440 . 16 1 1 A 70 70 PRO HA H 40 4.680 4.477 0.203 1 1 447 . 16 1 1 A 70 70 PRO C C 40 176.700 176.891 -0.191 1 1 448 . 16 1 1 A 70 70 PRO CA C 40 63.900 62.729 1.171 1 1 449 . 16 1 1 A 70 70 PRO CB C 40 32.200 32.035 0.165 1 1 452 . 16 1 1 A 71 71 LEU H H 41 8.240 8.379 -0.139 1 1 453 . 16 1 1 A 71 71 LEU HA H 41 4.550 4.730 -0.180 1 1 463 . 16 1 1 A 71 71 LEU C C 41 177.700 176.422 1.278 1 1 464 . 16 1 1 A 71 71 LEU CA C 41 54.600 53.881 0.719 1 1 465 . 16 1 1 A 71 71 LEU CB C 41 43.500 43.038 0.462 1 1 469 . 16 1 1 A 71 71 LEU N N 41 124.600 122.263 2.337 1 1 470 . 16 1 1 A 72 72 GLN H H 42 9.240 9.117 0.123 1 1 471 . 16 1 1 A 72 72 GLN HA H 42 4.540 4.650 -0.110 1 1 478 . 16 1 1 A 72 72 GLN C C 42 175.000 175.495 -0.495 1 1 479 . 16 1 1 A 72 72 GLN CA C 42 55.600 55.374 0.226 1 1 480 . 16 1 1 A 72 72 GLN CB C 42 29.700 30.166 -0.466 1 1 483 . 16 1 1 A 72 72 GLN N N 42 122.000 120.988 1.012 1 1 485 . 16 1 1 A 73 73 VAL H H 43 8.570 8.622 -0.052 1 1 486 . 16 1 1 A 73 73 VAL HA H 43 4.310 4.254 0.056 1 1 494 . 16 1 1 A 73 73 VAL C C 43 175.700 175.626 0.074 1 1 495 . 16 1 1 A 73 73 VAL CA C 43 62.300 62.688 -0.388 1 1 496 . 16 1 1 A 73 73 VAL CB C 43 32.100 31.927 0.173 1 1 499 . 16 1 1 A 73 73 VAL N N 43 126.600 126.619 -0.019 1 1 500 . 16 1 1 A 74 74 LEU H H 44 9.010 9.502 -0.492 1 1 501 . 16 1 1 A 74 74 LEU HA H 44 4.540 4.861 -0.321 1 1 511 . 16 1 1 A 74 74 LEU C C 44 175.700 174.802 0.898 1 1 512 . 16 1 1 A 74 74 LEU CA C 44 53.600 53.905 -0.305 1 1 513 . 16 1 1 A 74 74 LEU CB C 44 42.600 42.203 0.397 1 1 517 . 16 1 1 A 74 74 LEU N N 44 130.500 129.353 1.147 1 1 518 . 16 1 1 A 75 75 LYS H H 45 8.480 8.833 -0.353 1 1 519 . 16 1 1 A 75 75 LYS HA H 45 4.880 4.553 0.327 1 1 528 . 16 1 1 A 75 75 LYS C C 45 175.700 175.305 0.395 1 1 529 . 16 1 1 A 75 75 LYS CA C 45 55.800 55.018 0.782 1 1 530 . 16 1 1 A 75 75 LYS CB C 45 33.800 32.783 1.017 1 1 534 . 16 1 1 A 75 75 LYS N N 45 124.100 126.708 -2.608 1 1 535 . 16 1 1 A 76 76 ALA H H 46 8.250 7.939 0.311 1 1 536 . 16 1 1 A 76 76 ALA HA H 46 4.560 4.350 0.210 1 1 540 . 16 1 1 A 76 76 ALA CA C 46 52.100 53.160 -1.060 1 1 541 . 16 1 1 A 76 76 ALA CB C 46 20.900 19.756 1.144 1 1 542 . 16 1 1 A 76 76 ALA N N 46 126.600 129.133 -2.533 1 1 543 . 16 1 1 A 77 77 CYS HA H 47 4.140 4.622 -0.482 1 1 546 . 16 1 1 A 77 77 CYS CA C 47 59.900 58.419 1.481 1 1 547 . 16 1 1 A 77 77 CYS CB C 47 25.900 28.975 -3.075 1 1 548 . 16 1 1 A 78 78 GLY HA2 H 48 3.720 3.804 -0.084 1 1 549 . 16 1 1 A 78 78 GLY HA3 H 48 4.110 3.807 0.303 1 1 550 . 16 1 1 A 78 78 GLY C C 48 173.300 173.830 -0.530 1 1 551 . 16 1 1 A 78 78 GLY CA C 48 45.600 45.577 0.023 1 1 552 . 16 1 1 A 79 79 ALA H H 49 7.830 7.534 0.296 1 1 553 . 16 1 1 A 79 79 ALA HA H 49 4.660 4.918 -0.258 1 1 557 . 16 1 1 A 79 79 ALA C C 49 176.200 175.576 0.624 1 1 558 . 16 1 1 A 79 79 ALA CA C 49 51.300 50.441 0.859 1 1 559 . 16 1 1 A 79 79 ALA CB C 49 21.400 22.267 -0.867 1 1 560 . 16 1 1 A 79 79 ALA N N 49 124.100 122.020 2.080 1 1 561 . 16 1 1 A 80 80 VAL H H 50 8.090 8.820 -0.730 1 1 562 . 16 1 1 A 80 80 VAL HA H 50 4.630 4.915 -0.285 1 1 570 . 16 1 1 A 80 80 VAL C C 50 174.300 174.655 -0.355 1 1 571 . 16 1 1 A 80 80 VAL CA C 50 61.500 61.479 0.021 1 1 572 . 16 1 1 A 80 80 VAL CB C 50 34.200 32.178 2.022 1 1 575 . 16 1 1 A 80 80 VAL N N 50 119.800 123.010 -3.210 1 1 576 . 16 1 1 A 81 81 ASP H H 51 8.550 8.977 -0.427 1 1 577 . 16 1 1 A 81 81 ASP HA H 51 5.080 5.035 0.045 1 1 580 . 16 1 1 A 81 81 ASP C C 51 173.600 173.772 -0.172 1 1 581 . 16 1 1 A 81 81 ASP CA C 51 52.900 52.195 0.705 1 1 582 . 16 1 1 A 81 81 ASP CB C 51 45.500 44.718 0.782 1 1 583 . 16 1 1 A 81 81 ASP N N 51 125.500 127.018 -1.518 1 1 584 . 16 1 1 A 82 82 TYR H H 52 8.970 8.516 0.454 1 1 585 . 16 1 1 A 82 82 TYR HA H 52 5.140 5.363 -0.223 1 1 592 . 16 1 1 A 82 82 TYR C C 52 174.600 174.246 0.354 1 1 593 . 16 1 1 A 82 82 TYR CA C 52 57.400 56.658 0.742 1 1 594 . 16 1 1 A 82 82 TYR CB C 52 41.200 41.706 -0.506 1 1 599 . 16 1 1 A 82 82 TYR N N 52 118.700 119.047 -0.347 1 1 600 . 16 1 1 A 83 83 PHE H H 53 9.210 9.365 -0.155 1 1 601 . 16 1 1 A 83 83 PHE HA H 53 5.080 5.327 -0.247 1 1 609 . 16 1 1 A 83 83 PHE C C 53 173.200 173.904 -0.704 1 1 610 . 16 1 1 A 83 83 PHE CA C 53 56.600 56.630 -0.030 1 1 611 . 16 1 1 A 83 83 PHE CB C 53 44.400 42.066 2.334 1 1 617 . 16 1 1 A 83 83 PHE N N 53 123.300 124.236 -0.936 1 1 618 . 16 1 1 A 84 84 CYS H H 54 9.130 8.765 0.365 1 1 619 . 16 1 1 A 84 84 CYS HA H 54 4.820 4.469 0.351 1 1 622 . 16 1 1 A 84 84 CYS C C 54 175.900 173.261 2.639 1 1 623 . 16 1 1 A 84 84 CYS CA C 54 58.300 57.668 0.632 1 1 624 . 16 1 1 A 84 84 CYS CB C 54 29.700 26.901 2.799 1 1 625 . 16 1 1 A 84 84 CYS N N 54 131.000 127.051 3.949 1 1 626 . 16 1 1 A 85 85 GLN H H 55 9.500 8.493 1.007 1 1 627 . 16 1 1 A 85 85 GLN HA H 55 4.200 4.502 -0.302 1 1 634 . 16 1 1 A 85 85 GLN C C 55 174.700 175.943 -1.243 1 1 635 . 16 1 1 A 85 85 GLN CA C 55 56.700 55.766 0.934 1 1 636 . 16 1 1 A 85 85 GLN CB C 55 29.000 28.487 0.513 1 1 639 . 16 1 1 A 85 85 GLN N N 55 129.000 128.326 0.674 1 1 641 . 16 1 1 A 86 86 HIS H H 56 8.880 8.302 0.578 1 1 642 . 16 1 1 A 86 86 HIS HA H 56 4.600 4.624 -0.024 1 1 646 . 16 1 1 A 86 86 HIS C C 56 175.000 175.629 -0.629 1 1 647 . 16 1 1 A 86 86 HIS CA C 56 55.300 56.210 -0.910 1 1 648 . 16 1 1 A 86 86 HIS CB C 56 30.300 32.750 -2.450 1 1 650 . 16 1 1 A 86 86 HIS N N 56 122.500 126.670 -4.170 1 1 651 . 16 1 1 A 87 87 GLY H H 57 7.290 7.570 -0.280 1 1 652 . 16 1 1 A 87 87 GLY HA2 H 57 3.480 3.857 -0.377 1 1 653 . 16 1 1 A 87 87 GLY HA3 H 57 4.170 3.908 0.262 1 1 654 . 16 1 1 A 87 87 GLY C C 57 175.800 174.542 1.258 1 1 655 . 16 1 1 A 87 87 GLY CA C 57 45.100 45.228 -0.128 1 1 656 . 16 1 1 A 87 87 GLY N N 57 105.800 107.016 -1.216 1 1 657 . 16 1 1 A 88 88 HIS H H 58 7.490 7.610 -0.120 1 1 658 . 16 1 1 A 88 88 HIS HA H 58 4.680 4.652 0.028 1 1 663 . 16 1 1 A 88 88 HIS C C 58 174.200 175.457 -1.257 1 1 664 . 16 1 1 A 88 88 HIS CA C 58 59.900 56.125 3.775 1 1 665 . 16 1 1 A 88 88 HIS CB C 58 30.100 31.961 -1.861 1 1 668 . 16 1 1 A 88 88 HIS N N 58 116.400 116.533 -0.133 1 1 669 . 16 1 1 A 89 89 GLY H H 59 7.610 7.736 -0.126 1 1 670 . 16 1 1 A 89 89 GLY HA2 H 59 3.000 3.977 -0.977 1 1 671 . 16 1 1 A 89 89 GLY HA3 H 59 3.770 4.025 -0.255 1 1 672 . 16 1 1 A 89 89 GLY C C 59 173.100 173.332 -0.232 1 1 673 . 16 1 1 A 89 89 GLY CA C 59 45.700 44.994 0.706 1 1 674 . 16 1 1 A 89 89 GLY N N 59 108.000 107.127 0.873 1 1 675 . 16 1 1 A 90 90 LEU H H 60 8.430 8.544 -0.114 1 1 676 . 16 1 1 A 90 90 LEU HA H 60 4.720 4.616 0.104 1 1 686 . 16 1 1 A 90 90 LEU C C 60 176.900 175.984 0.916 1 1 687 . 16 1 1 A 90 90 LEU CA C 60 55.900 55.017 0.883 1 1 688 . 16 1 1 A 90 90 LEU CB C 60 42.400 42.274 0.126 1 1 692 . 16 1 1 A 90 90 LEU N N 60 124.400 122.531 1.869 1 1 693 . 16 1 1 A 91 91 ILE H H 61 8.750 8.949 -0.199 1 1 694 . 16 1 1 A 91 91 ILE HA H 61 4.300 4.639 -0.339 1 1 704 . 16 1 1 A 91 91 ILE C C 61 175.700 175.838 -0.138 1 1 705 . 16 1 1 A 91 91 ILE CA C 61 57.300 60.076 -2.776 1 1 706 . 16 1 1 A 91 91 ILE CB C 61 37.900 40.137 -2.237 1 1 710 . 16 1 1 A 91 91 ILE N N 61 128.400 124.784 3.616 1 1 711 . 16 1 1 A 92 92 SER H H 62 8.460 8.589 -0.129 1 1 712 . 16 1 1 A 92 92 SER HA H 62 4.450 4.538 -0.088 1 1 715 . 16 1 1 A 92 92 SER C C 62 176.500 174.366 2.134 1 1 716 . 16 1 1 A 92 92 SER CA C 62 58.600 58.975 -0.375 1 1 717 . 16 1 1 A 92 92 SER CB C 62 63.700 63.724 -0.024 1 1 718 . 16 1 1 A 92 92 SER N N 62 121.700 121.717 -0.017 1 1 719 . 16 1 1 A 93 93 LYS H H 63 9.040 9.246 -0.206 1 1 720 . 16 1 1 A 93 93 LYS HA H 63 3.880 4.148 -0.268 1 1 729 . 16 1 1 A 93 93 LYS C C 63 178.100 177.414 0.686 1 1 730 . 16 1 1 A 93 93 LYS CA C 63 60.400 58.055 2.345 1 1 731 . 16 1 1 A 93 93 LYS CB C 63 32.300 32.397 -0.097 1 1 735 . 16 1 1 A 93 93 LYS N N 63 126.700 125.593 1.107 1 1 736 . 16 1 1 A 94 94 LYS H H 64 8.040 8.211 -0.171 1 1 737 . 16 1 1 A 94 94 LYS HA H 64 4.220 4.223 -0.003 1 1 746 . 16 1 1 A 94 94 LYS C C 64 176.900 176.499 0.401 1 1 747 . 16 1 1 A 94 94 LYS CA C 64 57.900 58.192 -0.292 1 1 748 . 16 1 1 A 94 94 LYS CB C 64 32.400 32.611 -0.211 1 1 752 . 16 1 1 A 94 94 LYS N N 64 114.800 117.287 -2.487 1 1 753 . 16 1 1 A 95 95 ARG H H 65 7.990 7.546 0.444 1 1 754 . 16 1 1 A 95 95 ARG HA H 65 4.350 4.467 -0.117 1 1 761 . 16 1 1 A 95 95 ARG C C 65 176.100 174.714 1.386 1 1 762 . 16 1 1 A 95 95 ARG CA C 65 56.000 55.114 0.886 1 1 763 . 16 1 1 A 95 95 ARG CB C 65 32.400 30.973 1.427 1 1 766 . 16 1 1 A 95 95 ARG N N 65 116.500 120.274 -3.774 1 1 767 . 16 1 1 A 96 96 VAL H H 66 6.820 7.332 -0.512 1 1 768 . 16 1 1 A 96 96 VAL HA H 66 2.850 4.423 -1.573 1 1 776 . 16 1 1 A 96 96 VAL C C 66 174.400 173.969 0.431 1 1 777 . 16 1 1 A 96 96 VAL CA C 66 65.200 59.603 5.597 1 1 778 . 16 1 1 A 96 96 VAL CB C 66 32.300 33.880 -1.580 1 1 781 . 16 1 1 A 96 96 VAL N N 66 120.000 121.798 -1.798 1 1 782 . 16 1 1 A 97 97 GLU H H 67 7.290 8.786 -1.496 1 1 783 . 16 1 1 A 97 97 GLU HA H 67 4.380 4.576 -0.196 1 1 788 . 16 1 1 A 97 97 GLU C C 67 173.800 174.744 -0.944 1 1 789 . 16 1 1 A 97 97 GLU CA C 67 54.500 54.383 0.117 1 1 790 . 16 1 1 A 97 97 GLU CB C 67 30.700 30.675 0.025 1 1 792 . 16 1 1 A 97 97 GLU N N 67 126.200 127.287 -1.087 1 1 793 . 16 1 1 A 98 98 PHE H H 68 8.350 8.861 -0.511 1 1 794 . 16 1 1 A 98 98 PHE HA H 68 5.400 4.959 0.441 1 1 802 . 16 1 1 A 98 98 PHE C C 68 176.200 175.893 0.307 1 1 803 . 16 1 1 A 98 98 PHE CA C 68 57.800 57.383 0.417 1 1 804 . 16 1 1 A 98 98 PHE CB C 68 41.100 39.596 1.504 1 1 810 . 16 1 1 A 98 98 PHE N N 68 124.500 126.878 -2.378 1 1 811 . 16 1 1 A 99 99 VAL H H 69 8.800 8.859 -0.059 1 1 812 . 16 1 1 A 99 99 VAL HA H 69 4.720 4.896 -0.176 1 1 820 . 16 1 1 A 99 99 VAL C C 69 175.100 174.275 0.825 1 1 821 . 16 1 1 A 99 99 VAL CA C 69 58.900 59.936 -1.036 1 1 822 . 16 1 1 A 99 99 VAL CB C 69 35.700 33.825 1.875 1 1 825 . 16 1 1 A 99 99 VAL N N 69 115.600 118.938 -3.338 1 1 826 . 16 1 1 A 100 100 LEU H H 70 8.510 8.681 -0.171 1 1 827 . 16 1 1 A 100 100 LEU HA H 70 4.460 4.773 -0.313 1 1 837 . 16 1 1 A 100 100 LEU C C 70 176.500 176.537 -0.037 1 1 838 . 16 1 1 A 100 100 LEU CA C 70 55.800 54.239 1.561 1 1 839 . 16 1 1 A 100 100 LEU CB C 70 41.800 43.070 -1.270 1 1 843 . 16 1 1 A 100 100 LEU N N 70 122.100 126.527 -4.427 1 1 12 . 17 1 1 A 32 32 GLU H H 2 8.370 8.915 -0.545 1 1 13 . 17 1 1 A 32 32 GLU HA H 2 4.280 4.916 -0.636 1 1 18 . 17 1 1 A 32 32 GLU C C 2 175.100 173.880 1.220 1 1 19 . 17 1 1 A 32 32 GLU CA C 2 56.100 54.389 1.711 1 1 20 . 17 1 1 A 32 32 GLU CB C 2 30.700 33.397 -2.697 1 1 22 . 17 1 1 A 32 32 GLU N N 2 122.200 124.153 -1.953 1 1 23 . 17 1 1 A 33 33 LEU H H 3 8.530 8.789 -0.259 1 1 24 . 17 1 1 A 33 33 LEU HA H 3 4.600 5.006 -0.406 1 1 34 . 17 1 1 A 33 33 LEU C C 3 175.700 175.605 0.095 1 1 35 . 17 1 1 A 33 33 LEU CA C 3 53.700 53.379 0.321 1 1 36 . 17 1 1 A 33 33 LEU CB C 3 44.800 44.652 0.148 1 1 40 . 17 1 1 A 33 33 LEU N N 3 123.500 123.087 0.413 1 1 41 . 17 1 1 A 34 34 HIS H H 4 8.420 8.880 -0.460 1 1 42 . 17 1 1 A 34 34 HIS HA H 4 4.820 5.677 -0.857 1 1 46 . 17 1 1 A 34 34 HIS C C 4 173.500 175.477 -1.977 1 1 47 . 17 1 1 A 34 34 HIS CA C 4 55.300 54.168 1.132 1 1 48 . 17 1 1 A 34 34 HIS CB C 4 32.300 32.575 -0.275 1 1 50 . 17 1 1 A 34 34 HIS N N 4 119.600 120.691 -1.091 1 1 51 . 17 1 1 A 35 35 CYS H H 5 9.320 9.099 0.221 1 1 52 . 17 1 1 A 35 35 CYS HA H 5 4.310 4.561 -0.251 1 1 55 . 17 1 1 A 35 35 CYS CA C 5 57.300 58.351 -1.051 1 1 56 . 17 1 1 A 35 35 CYS CB C 5 31.900 27.314 4.586 1 1 57 . 17 1 1 A 35 35 CYS N N 5 125.600 121.545 4.055 1 1 58 . 17 1 1 A 36 36 PRO HA H 6 4.460 4.364 0.096 1 1 65 . 17 1 1 A 36 36 PRO C C 6 177.000 178.495 -1.495 1 1 66 . 17 1 1 A 36 36 PRO CA C 6 64.200 65.642 -1.442 1 1 67 . 17 1 1 A 36 36 PRO CB C 6 32.300 31.779 0.521 1 1 70 . 17 1 1 A 37 37 GLN H H 7 9.280 8.430 0.850 1 1 71 . 17 1 1 A 37 37 GLN HA H 7 4.510 4.340 0.170 1 1 78 . 17 1 1 A 37 37 GLN C C 7 177.600 176.790 0.810 1 1 79 . 17 1 1 A 37 37 GLN CA C 7 57.400 58.242 -0.842 1 1 80 . 17 1 1 A 37 37 GLN CB C 7 29.900 29.850 0.050 1 1 83 . 17 1 1 A 37 37 GLN N N 7 119.800 115.288 4.512 1 1 85 . 17 1 1 A 38 38 CYS H H 8 8.770 7.777 0.993 1 1 86 . 17 1 1 A 38 38 CYS HA H 8 5.040 4.536 0.504 1 1 89 . 17 1 1 A 38 38 CYS C C 8 176.400 175.075 1.325 1 1 90 . 17 1 1 A 38 38 CYS CA C 8 59.200 58.551 0.649 1 1 91 . 17 1 1 A 38 38 CYS CB C 8 32.800 26.915 5.885 1 1 92 . 17 1 1 A 38 38 CYS N N 8 119.800 114.932 4.868 1 1 93 . 17 1 1 A 39 39 GLN H H 9 8.210 7.822 0.388 1 1 94 . 17 1 1 A 39 39 GLN HA H 9 4.170 4.264 -0.094 1 1 101 . 17 1 1 A 39 39 GLN C C 9 174.700 175.659 -0.959 1 1 102 . 17 1 1 A 39 39 GLN CA C 9 59.100 56.499 2.601 1 1 103 . 17 1 1 A 39 39 GLN CB C 9 26.100 28.697 -2.597 1 1 106 . 17 1 1 A 39 39 GLN N N 9 116.200 122.155 -5.955 1 1 108 . 17 1 1 A 40 40 HIS H H 10 8.670 8.868 -0.198 1 1 109 . 17 1 1 A 40 40 HIS HA H 10 4.540 4.923 -0.383 1 1 113 . 17 1 1 A 40 40 HIS C C 10 175.200 173.903 1.297 1 1 114 . 17 1 1 A 40 40 HIS CA C 10 58.000 54.912 3.088 1 1 115 . 17 1 1 A 40 40 HIS CB C 10 31.200 33.803 -2.603 1 1 117 . 17 1 1 A 40 40 HIS N N 10 123.200 120.831 2.369 1 1 118 . 17 1 1 A 41 41 VAL H H 11 8.180 8.864 -0.684 1 1 119 . 17 1 1 A 41 41 VAL HA H 11 3.880 4.506 -0.626 1 1 127 . 17 1 1 A 41 41 VAL C C 11 176.300 175.405 0.895 1 1 128 . 17 1 1 A 41 41 VAL CA C 11 64.100 62.246 1.854 1 1 129 . 17 1 1 A 41 41 VAL CB C 11 32.100 32.633 -0.533 1 1 132 . 17 1 1 A 41 41 VAL N N 11 123.400 120.342 3.058 1 1 133 . 17 1 1 A 42 42 LEU H H 12 8.340 9.610 -1.270 1 1 134 . 17 1 1 A 42 42 LEU HA H 12 4.480 5.096 -0.616 1 1 144 . 17 1 1 A 42 42 LEU C C 12 176.700 174.895 1.805 1 1 145 . 17 1 1 A 42 42 LEU CA C 12 54.300 53.302 0.998 1 1 146 . 17 1 1 A 42 42 LEU CB C 12 43.800 42.921 0.879 1 1 150 . 17 1 1 A 42 42 LEU N N 12 126.600 128.389 -1.789 1 1 151 . 17 1 1 A 43 43 ASP H H 13 8.660 9.417 -0.757 1 1 152 . 17 1 1 A 43 43 ASP HA H 13 4.910 5.254 -0.344 1 1 155 . 17 1 1 A 43 43 ASP C C 13 175.700 174.979 0.721 1 1 156 . 17 1 1 A 43 43 ASP CA C 13 53.800 52.251 1.549 1 1 157 . 17 1 1 A 43 43 ASP CB C 13 42.400 43.447 -1.047 1 1 158 . 17 1 1 A 43 43 ASP N N 13 121.800 125.252 -3.452 1 1 159 . 17 1 1 A 44 44 GLN H H 14 8.740 8.651 0.089 1 1 160 . 17 1 1 A 44 44 GLN HA H 14 4.800 4.778 0.022 1 1 167 . 17 1 1 A 44 44 GLN C C 14 175.000 175.108 -0.108 1 1 168 . 17 1 1 A 44 44 GLN CA C 14 55.700 54.592 1.108 1 1 169 . 17 1 1 A 44 44 GLN CB C 14 30.600 30.865 -0.265 1 1 172 . 17 1 1 A 44 44 GLN N N 14 122.600 125.468 -2.868 1 1 174 . 17 1 1 A 45 45 ASP H H 15 8.460 9.011 -0.551 1 1 175 . 17 1 1 A 45 45 ASP HA H 15 4.640 4.720 -0.080 1 1 178 . 17 1 1 A 45 45 ASP CA C 15 54.000 55.766 -1.766 1 1 179 . 17 1 1 A 45 45 ASP CB C 15 42.800 42.248 0.552 1 1 180 . 17 1 1 A 45 45 ASP N N 15 122.800 123.153 -0.353 1 1 181 . 17 1 1 A 46 46 ASN HA H 16 4.330 4.909 -0.579 1 1 186 . 17 1 1 A 46 46 ASN CA C 16 54.400 55.047 -0.647 1 1 187 . 17 1 1 A 46 46 ASN CB C 16 38.500 39.630 -1.130 1 1 189 . 17 1 1 A 47 47 GLY H H 17 8.360 7.816 0.544 1 1 190 . 17 1 1 A 47 47 GLY HA2 H 17 2.960 4.025 -1.065 1 1 191 . 17 1 1 A 47 47 GLY HA3 H 17 3.270 4.189 -0.919 1 1 192 . 17 1 1 A 47 47 GLY C C 17 173.500 173.254 0.246 1 1 193 . 17 1 1 A 47 47 GLY CA C 17 45.500 45.563 -0.063 1 1 194 . 17 1 1 A 47 47 GLY N N 17 106.800 106.391 0.409 1 1 195 . 17 1 1 A 48 48 HIS H H 18 7.940 7.841 0.099 1 1 196 . 17 1 1 A 48 48 HIS HA H 18 5.050 5.029 0.021 1 1 201 . 17 1 1 A 48 48 HIS C C 18 173.400 174.523 -1.123 1 1 202 . 17 1 1 A 48 48 HIS CA C 18 54.700 54.845 -0.145 1 1 203 . 17 1 1 A 48 48 HIS CB C 18 32.400 32.905 -0.505 1 1 205 . 17 1 1 A 48 48 HIS N N 18 119.100 117.910 1.190 1 1 206 . 17 1 1 A 49 49 ALA H H 19 8.940 8.856 0.084 1 1 207 . 17 1 1 A 49 49 ALA HA H 19 5.180 4.732 0.448 1 1 211 . 17 1 1 A 49 49 ALA C C 19 175.300 176.041 -0.741 1 1 212 . 17 1 1 A 49 49 ALA CA C 19 50.600 50.933 -0.333 1 1 213 . 17 1 1 A 49 49 ALA CB C 19 22.200 20.153 2.047 1 1 214 . 17 1 1 A 49 49 ALA N N 19 124.700 125.270 -0.570 1 1 215 . 17 1 1 A 50 50 ARG H H 20 8.540 8.915 -0.375 1 1 216 . 17 1 1 A 50 50 ARG HA H 20 5.180 4.667 0.513 1 1 223 . 17 1 1 A 50 50 ARG C C 20 174.400 175.316 -0.916 1 1 224 . 17 1 1 A 50 50 ARG CA C 20 54.200 55.407 -1.207 1 1 225 . 17 1 1 A 50 50 ARG CB C 20 34.200 30.995 3.205 1 1 228 . 17 1 1 A 50 50 ARG N N 20 120.000 123.220 -3.220 1 1 229 . 17 1 1 A 51 51 CYS H H 21 8.940 8.565 0.375 1 1 230 . 17 1 1 A 51 51 CYS HA H 21 4.660 4.394 0.266 1 1 233 . 17 1 1 A 51 51 CYS C C 21 178.000 174.708 3.292 1 1 234 . 17 1 1 A 51 51 CYS CA C 21 59.100 57.782 1.318 1 1 235 . 17 1 1 A 51 51 CYS CB C 21 31.700 26.209 5.491 1 1 236 . 17 1 1 A 51 51 CYS N N 21 127.700 124.569 3.131 1 1 237 . 17 1 1 A 52 52 ARG H H 22 9.320 8.182 1.138 1 1 238 . 17 1 1 A 52 52 ARG HA H 22 4.130 3.962 0.168 1 1 245 . 17 1 1 A 52 52 ARG C C 22 176.400 177.833 -1.433 1 1 246 . 17 1 1 A 52 52 ARG CA C 22 57.900 58.961 -1.061 1 1 247 . 17 1 1 A 52 52 ARG CB C 22 30.300 30.019 0.281 1 1 250 . 17 1 1 A 52 52 ARG N N 22 130.200 127.932 2.268 1 1 251 . 17 1 1 A 53 53 SER H H 23 8.720 7.722 0.998 1 1 252 . 17 1 1 A 53 53 SER HA H 23 4.360 4.480 -0.120 1 1 255 . 17 1 1 A 53 53 SER C C 23 176.000 176.146 -0.146 1 1 256 . 17 1 1 A 53 53 SER CA C 23 59.900 59.429 0.471 1 1 257 . 17 1 1 A 53 53 SER CB C 23 62.900 63.693 -0.793 1 1 258 . 17 1 1 A 53 53 SER N N 23 116.800 114.080 2.720 1 1 259 . 17 1 1 A 54 54 CYS H H 24 9.290 7.697 1.593 1 1 260 . 17 1 1 A 54 54 CYS C C 24 177.200 175.228 1.972 1 1 261 . 17 1 1 A 54 54 CYS N N 24 121.000 117.606 3.394 1 1 262 . 17 1 1 A 55 55 GLY H H 25 7.630 7.626 0.004 1 1 263 . 17 1 1 A 55 55 GLY HA2 H 25 3.810 3.884 -0.074 1 1 264 . 17 1 1 A 55 55 GLY HA3 H 25 4.220 3.933 0.287 1 1 265 . 17 1 1 A 55 55 GLY CA C 25 46.000 45.102 0.898 1 1 266 . 17 1 1 A 55 55 GLY N N 25 111.500 109.681 1.819 1 1 267 . 17 1 1 A 56 56 GLU HA H 26 4.290 4.382 -0.092 1 1 272 . 17 1 1 A 56 56 GLU C C 26 175.000 175.514 -0.514 1 1 273 . 17 1 1 A 56 56 GLU CA C 26 57.500 56.301 1.199 1 1 274 . 17 1 1 A 56 56 GLU CB C 26 30.300 30.351 -0.051 1 1 275 . 17 1 1 A 57 57 PHE H H 27 8.610 9.104 -0.494 1 1 276 . 17 1 1 A 57 57 PHE HA H 27 5.210 5.043 0.167 1 1 284 . 17 1 1 A 57 57 PHE C C 27 175.000 175.221 -0.221 1 1 285 . 17 1 1 A 57 57 PHE CA C 27 57.100 56.947 0.153 1 1 286 . 17 1 1 A 57 57 PHE CB C 27 40.800 41.529 -0.729 1 1 292 . 17 1 1 A 57 57 PHE N N 27 124.500 119.855 4.645 1 1 293 . 17 1 1 A 58 58 ILE H H 28 8.730 9.228 -0.498 1 1 294 . 17 1 1 A 58 58 ILE HA H 28 4.300 4.760 -0.460 1 1 304 . 17 1 1 A 58 58 ILE C C 28 174.600 175.548 -0.948 1 1 305 . 17 1 1 A 58 58 ILE CA C 28 59.700 60.585 -0.885 1 1 306 . 17 1 1 A 58 58 ILE CB C 28 41.700 39.846 1.854 1 1 310 . 17 1 1 A 58 58 ILE N N 28 126.100 121.749 4.351 1 1 311 . 17 1 1 A 59 59 GLU H H 29 8.640 8.867 -0.227 1 1 312 . 17 1 1 A 59 59 GLU HA H 29 4.290 4.447 -0.157 1 1 317 . 17 1 1 A 59 59 GLU C C 29 175.600 176.408 -0.808 1 1 318 . 17 1 1 A 59 59 GLU CA C 29 56.400 56.749 -0.349 1 1 319 . 17 1 1 A 59 59 GLU CB C 29 30.300 30.358 -0.058 1 1 321 . 17 1 1 A 59 59 GLU N N 29 127.100 127.948 -0.848 1 1 322 . 17 1 1 A 60 60 MET H H 30 8.410 8.712 -0.302 1 1 323 . 17 1 1 A 60 60 MET HA H 30 4.860 5.438 -0.578 1 1 331 . 17 1 1 A 60 60 MET C C 30 175.200 174.932 0.268 1 1 332 . 17 1 1 A 60 60 MET CA C 30 55.300 53.981 1.319 1 1 333 . 17 1 1 A 60 60 MET CB C 30 35.300 34.402 0.898 1 1 336 . 17 1 1 A 60 60 MET N N 30 123.800 122.986 0.814 1 1 337 . 17 1 1 A 61 61 LYS H H 31 9.180 8.975 0.205 1 1 338 . 17 1 1 A 61 61 LYS HA H 31 4.650 4.566 0.084 1 1 347 . 17 1 1 A 61 61 LYS C C 31 174.300 174.931 -0.631 1 1 348 . 17 1 1 A 61 61 LYS CA C 31 55.200 56.046 -0.846 1 1 349 . 17 1 1 A 61 61 LYS CB C 31 34.400 33.142 1.258 1 1 353 . 17 1 1 A 61 61 LYS N N 31 122.600 125.474 -2.874 1 1 354 . 17 1 1 A 62 62 ALA H H 32 8.350 8.485 -0.135 1 1 355 . 17 1 1 A 62 62 ALA HA H 32 4.210 4.275 -0.065 1 1 359 . 17 1 1 A 62 62 ALA C C 32 176.000 176.440 -0.440 1 1 360 . 17 1 1 A 62 62 ALA CA C 32 50.900 51.545 -0.645 1 1 361 . 17 1 1 A 62 62 ALA CB C 32 21.100 18.934 2.166 1 1 362 . 17 1 1 A 62 62 ALA N N 32 127.200 130.143 -2.943 1 1 363 . 17 1 1 A 63 63 LEU H H 33 9.180 8.628 0.552 1 1 364 . 17 1 1 A 63 63 LEU HA H 33 4.610 4.911 -0.301 1 1 374 . 17 1 1 A 63 63 LEU C C 33 175.000 175.191 -0.191 1 1 375 . 17 1 1 A 63 63 LEU CA C 33 52.800 53.263 -0.463 1 1 376 . 17 1 1 A 63 63 LEU CB C 33 44.200 44.735 -0.535 1 1 380 . 17 1 1 A 63 63 LEU N N 33 125.100 123.320 1.780 1 1 381 . 17 1 1 A 64 64 CYS H H 34 8.050 8.779 -0.729 1 1 382 . 17 1 1 A 64 64 CYS HA H 34 4.370 4.617 -0.247 1 1 385 . 17 1 1 A 64 64 CYS CA C 34 56.500 56.059 0.441 1 1 386 . 17 1 1 A 64 64 CYS CB C 34 31.500 29.470 2.030 1 1 387 . 17 1 1 A 64 64 CYS N N 34 123.400 120.819 2.581 1 1 388 . 17 1 1 A 65 65 PRO HA H 35 4.240 4.316 -0.076 1 1 395 . 17 1 1 A 65 65 PRO C C 35 175.500 176.954 -1.454 1 1 396 . 17 1 1 A 65 65 PRO CA C 35 63.800 64.375 -0.575 1 1 397 . 17 1 1 A 65 65 PRO CB C 35 32.000 31.836 0.164 1 1 400 . 17 1 1 A 66 66 ASP H H 36 8.790 8.694 0.096 1 1 401 . 17 1 1 A 66 66 ASP HA H 36 4.520 4.504 0.016 1 1 404 . 17 1 1 A 66 66 ASP C C 36 176.600 176.759 -0.159 1 1 405 . 17 1 1 A 66 66 ASP CA C 36 56.300 54.942 1.358 1 1 406 . 17 1 1 A 66 66 ASP CB C 36 40.800 39.926 0.874 1 1 407 . 17 1 1 A 66 66 ASP N N 36 121.700 115.468 6.232 1 1 408 . 17 1 1 A 67 67 CYS H H 37 7.750 7.698 0.052 1 1 409 . 17 1 1 A 67 67 CYS HA H 37 4.900 4.599 0.301 1 1 412 . 17 1 1 A 67 67 CYS C C 37 175.800 175.545 0.255 1 1 413 . 17 1 1 A 67 67 CYS CA C 37 58.200 58.042 0.158 1 1 414 . 17 1 1 A 67 67 CYS CB C 37 32.800 29.828 2.972 1 1 415 . 17 1 1 A 67 67 CYS N N 37 116.000 116.811 -0.811 1 1 416 . 17 1 1 A 68 68 HIS H H 38 7.930 8.555 -0.625 1 1 417 . 17 1 1 A 68 68 HIS HA H 38 4.490 4.092 0.398 1 1 421 . 17 1 1 A 68 68 HIS C C 38 172.900 174.356 -1.456 1 1 422 . 17 1 1 A 68 68 HIS CA C 38 57.600 57.327 0.273 1 1 423 . 17 1 1 A 68 68 HIS CB C 38 26.600 26.971 -0.371 1 1 425 . 17 1 1 A 68 68 HIS N N 38 118.100 114.875 3.225 1 1 426 . 17 1 1 A 69 69 GLN H H 39 7.650 8.036 -0.386 1 1 427 . 17 1 1 A 69 69 GLN HA H 39 4.830 4.566 0.264 1 1 434 . 17 1 1 A 69 69 GLN CA C 39 53.600 53.724 -0.124 1 1 435 . 17 1 1 A 69 69 GLN CB C 39 28.500 28.771 -0.271 1 1 438 . 17 1 1 A 69 69 GLN N N 39 116.700 119.106 -2.406 1 1 440 . 17 1 1 A 70 70 PRO HA H 40 4.680 4.528 0.152 1 1 447 . 17 1 1 A 70 70 PRO C C 40 176.700 176.143 0.557 1 1 448 . 17 1 1 A 70 70 PRO CA C 40 63.900 62.691 1.209 1 1 449 . 17 1 1 A 70 70 PRO CB C 40 32.200 32.070 0.130 1 1 452 . 17 1 1 A 71 71 LEU H H 41 8.240 8.080 0.160 1 1 453 . 17 1 1 A 71 71 LEU HA H 41 4.550 4.670 -0.120 1 1 463 . 17 1 1 A 71 71 LEU C C 41 177.700 176.289 1.411 1 1 464 . 17 1 1 A 71 71 LEU CA C 41 54.600 53.986 0.614 1 1 465 . 17 1 1 A 71 71 LEU CB C 41 43.500 43.224 0.276 1 1 469 . 17 1 1 A 71 71 LEU N N 41 124.600 122.700 1.900 1 1 470 . 17 1 1 A 72 72 GLN H H 42 9.240 9.161 0.079 1 1 471 . 17 1 1 A 72 72 GLN HA H 42 4.540 4.624 -0.084 1 1 478 . 17 1 1 A 72 72 GLN C C 42 175.000 175.566 -0.566 1 1 479 . 17 1 1 A 72 72 GLN CA C 42 55.600 55.735 -0.135 1 1 480 . 17 1 1 A 72 72 GLN CB C 42 29.700 29.548 0.152 1 1 483 . 17 1 1 A 72 72 GLN N N 42 122.000 124.606 -2.606 1 1 485 . 17 1 1 A 73 73 VAL H H 43 8.570 8.637 -0.067 1 1 486 . 17 1 1 A 73 73 VAL HA H 43 4.310 4.298 0.012 1 1 494 . 17 1 1 A 73 73 VAL C C 43 175.700 175.421 0.279 1 1 495 . 17 1 1 A 73 73 VAL CA C 43 62.300 62.730 -0.430 1 1 496 . 17 1 1 A 73 73 VAL CB C 43 32.100 31.964 0.136 1 1 499 . 17 1 1 A 73 73 VAL N N 43 126.600 127.211 -0.611 1 1 500 . 17 1 1 A 74 74 LEU H H 44 9.010 9.305 -0.295 1 1 501 . 17 1 1 A 74 74 LEU HA H 44 4.540 4.778 -0.238 1 1 511 . 17 1 1 A 74 74 LEU C C 44 175.700 175.920 -0.220 1 1 512 . 17 1 1 A 74 74 LEU CA C 44 53.600 54.050 -0.450 1 1 513 . 17 1 1 A 74 74 LEU CB C 44 42.600 41.442 1.158 1 1 517 . 17 1 1 A 74 74 LEU N N 44 130.500 129.149 1.351 1 1 518 . 17 1 1 A 75 75 LYS H H 45 8.480 8.942 -0.462 1 1 519 . 17 1 1 A 75 75 LYS HA H 45 4.880 4.683 0.197 1 1 528 . 17 1 1 A 75 75 LYS C C 45 175.700 176.645 -0.945 1 1 529 . 17 1 1 A 75 75 LYS CA C 45 55.800 55.560 0.240 1 1 530 . 17 1 1 A 75 75 LYS CB C 45 33.800 33.999 -0.199 1 1 534 . 17 1 1 A 75 75 LYS N N 45 124.100 124.778 -0.678 1 1 535 . 17 1 1 A 76 76 ALA H H 46 8.250 7.998 0.252 1 1 536 . 17 1 1 A 76 76 ALA HA H 46 4.560 4.536 0.024 1 1 540 . 17 1 1 A 76 76 ALA CA C 46 52.100 51.219 0.881 1 1 541 . 17 1 1 A 76 76 ALA CB C 46 20.900 20.076 0.824 1 1 542 . 17 1 1 A 76 76 ALA N N 46 126.600 124.879 1.721 1 1 543 . 17 1 1 A 77 77 CYS HA H 47 4.140 4.342 -0.202 1 1 546 . 17 1 1 A 77 77 CYS CA C 47 59.900 61.297 -1.397 1 1 547 . 17 1 1 A 77 77 CYS CB C 47 25.900 27.318 -1.418 1 1 548 . 17 1 1 A 78 78 GLY HA2 H 48 3.720 3.930 -0.210 1 1 549 . 17 1 1 A 78 78 GLY HA3 H 48 4.110 3.932 0.178 1 1 550 . 17 1 1 A 78 78 GLY C C 48 173.300 173.969 -0.669 1 1 551 . 17 1 1 A 78 78 GLY CA C 48 45.600 46.552 -0.952 1 1 552 . 17 1 1 A 79 79 ALA H H 49 7.830 7.715 0.115 1 1 553 . 17 1 1 A 79 79 ALA HA H 49 4.660 5.099 -0.439 1 1 557 . 17 1 1 A 79 79 ALA C C 49 176.200 174.988 1.212 1 1 558 . 17 1 1 A 79 79 ALA CA C 49 51.300 50.692 0.608 1 1 559 . 17 1 1 A 79 79 ALA CB C 49 21.400 22.853 -1.453 1 1 560 . 17 1 1 A 79 79 ALA N N 49 124.100 121.974 2.126 1 1 561 . 17 1 1 A 80 80 VAL H H 50 8.090 8.636 -0.546 1 1 562 . 17 1 1 A 80 80 VAL HA H 50 4.630 5.194 -0.564 1 1 570 . 17 1 1 A 80 80 VAL C C 50 174.300 172.704 1.596 1 1 571 . 17 1 1 A 80 80 VAL CA C 50 61.500 59.651 1.849 1 1 572 . 17 1 1 A 80 80 VAL CB C 50 34.200 35.582 -1.382 1 1 575 . 17 1 1 A 80 80 VAL N N 50 119.800 118.541 1.259 1 1 576 . 17 1 1 A 81 81 ASP H H 51 8.550 8.836 -0.286 1 1 577 . 17 1 1 A 81 81 ASP HA H 51 5.080 5.099 -0.019 1 1 580 . 17 1 1 A 81 81 ASP C C 51 173.600 173.948 -0.348 1 1 581 . 17 1 1 A 81 81 ASP CA C 51 52.900 52.539 0.361 1 1 582 . 17 1 1 A 81 81 ASP CB C 51 45.500 44.661 0.839 1 1 583 . 17 1 1 A 81 81 ASP N N 51 125.500 126.905 -1.405 1 1 584 . 17 1 1 A 82 82 TYR H H 52 8.970 8.896 0.074 1 1 585 . 17 1 1 A 82 82 TYR HA H 52 5.140 5.350 -0.210 1 1 592 . 17 1 1 A 82 82 TYR C C 52 174.600 174.689 -0.089 1 1 593 . 17 1 1 A 82 82 TYR CA C 52 57.400 56.277 1.123 1 1 594 . 17 1 1 A 82 82 TYR CB C 52 41.200 39.291 1.909 1 1 599 . 17 1 1 A 82 82 TYR N N 52 118.700 119.606 -0.906 1 1 600 . 17 1 1 A 83 83 PHE H H 53 9.210 9.532 -0.322 1 1 601 . 17 1 1 A 83 83 PHE HA H 53 5.080 5.143 -0.063 1 1 609 . 17 1 1 A 83 83 PHE C C 53 173.200 173.959 -0.759 1 1 610 . 17 1 1 A 83 83 PHE CA C 53 56.600 57.097 -0.497 1 1 611 . 17 1 1 A 83 83 PHE CB C 53 44.400 40.867 3.533 1 1 617 . 17 1 1 A 83 83 PHE N N 53 123.300 126.081 -2.781 1 1 618 . 17 1 1 A 84 84 CYS H H 54 9.130 8.982 0.148 1 1 619 . 17 1 1 A 84 84 CYS HA H 54 4.820 4.583 0.237 1 1 622 . 17 1 1 A 84 84 CYS C C 54 175.900 173.164 2.736 1 1 623 . 17 1 1 A 84 84 CYS CA C 54 58.300 57.486 0.814 1 1 624 . 17 1 1 A 84 84 CYS CB C 54 29.700 27.044 2.656 1 1 625 . 17 1 1 A 84 84 CYS N N 54 131.000 127.109 3.891 1 1 626 . 17 1 1 A 85 85 GLN H H 55 9.500 8.696 0.804 1 1 627 . 17 1 1 A 85 85 GLN HA H 55 4.200 4.105 0.095 1 1 634 . 17 1 1 A 85 85 GLN C C 55 174.700 175.232 -0.532 1 1 635 . 17 1 1 A 85 85 GLN CA C 55 56.700 55.496 1.204 1 1 636 . 17 1 1 A 85 85 GLN CB C 55 29.000 28.212 0.788 1 1 639 . 17 1 1 A 85 85 GLN N N 55 129.000 128.710 0.290 1 1 641 . 17 1 1 A 86 86 HIS H H 56 8.880 8.024 0.856 1 1 642 . 17 1 1 A 86 86 HIS HA H 56 4.600 4.585 0.015 1 1 646 . 17 1 1 A 86 86 HIS C C 56 175.000 175.258 -0.258 1 1 647 . 17 1 1 A 86 86 HIS CA C 56 55.300 55.112 0.188 1 1 648 . 17 1 1 A 86 86 HIS CB C 56 30.300 30.998 -0.698 1 1 650 . 17 1 1 A 86 86 HIS N N 56 122.500 125.286 -2.786 1 1 651 . 17 1 1 A 87 87 GLY H H 57 7.290 7.911 -0.621 1 1 652 . 17 1 1 A 87 87 GLY HA2 H 57 3.480 3.844 -0.364 1 1 653 . 17 1 1 A 87 87 GLY HA3 H 57 4.170 3.878 0.292 1 1 654 . 17 1 1 A 87 87 GLY C C 57 175.800 174.806 0.994 1 1 655 . 17 1 1 A 87 87 GLY CA C 57 45.100 46.373 -1.273 1 1 656 . 17 1 1 A 87 87 GLY N N 57 105.800 108.860 -3.060 1 1 657 . 17 1 1 A 88 88 HIS H H 58 7.490 7.658 -0.168 1 1 658 . 17 1 1 A 88 88 HIS HA H 58 4.680 4.647 0.033 1 1 663 . 17 1 1 A 88 88 HIS C C 58 174.200 175.486 -1.286 1 1 664 . 17 1 1 A 88 88 HIS CA C 58 59.900 56.196 3.704 1 1 665 . 17 1 1 A 88 88 HIS CB C 58 30.100 31.354 -1.254 1 1 668 . 17 1 1 A 88 88 HIS N N 58 116.400 116.756 -0.356 1 1 669 . 17 1 1 A 89 89 GLY H H 59 7.610 7.272 0.338 1 1 670 . 17 1 1 A 89 89 GLY HA2 H 59 3.000 4.086 -1.086 1 1 671 . 17 1 1 A 89 89 GLY HA3 H 59 3.770 4.109 -0.339 1 1 672 . 17 1 1 A 89 89 GLY C C 59 173.100 173.412 -0.312 1 1 673 . 17 1 1 A 89 89 GLY CA C 59 45.700 45.182 0.518 1 1 674 . 17 1 1 A 89 89 GLY N N 59 108.000 107.052 0.948 1 1 675 . 17 1 1 A 90 90 LEU H H 60 8.430 8.585 -0.155 1 1 676 . 17 1 1 A 90 90 LEU HA H 60 4.720 4.741 -0.021 1 1 686 . 17 1 1 A 90 90 LEU C C 60 176.900 176.024 0.876 1 1 687 . 17 1 1 A 90 90 LEU CA C 60 55.900 54.576 1.324 1 1 688 . 17 1 1 A 90 90 LEU CB C 60 42.400 41.932 0.468 1 1 692 . 17 1 1 A 90 90 LEU N N 60 124.400 122.804 1.596 1 1 693 . 17 1 1 A 91 91 ILE H H 61 8.750 9.426 -0.676 1 1 694 . 17 1 1 A 91 91 ILE HA H 61 4.300 4.424 -0.124 1 1 704 . 17 1 1 A 91 91 ILE C C 61 175.700 175.850 -0.150 1 1 705 . 17 1 1 A 91 91 ILE CA C 61 57.300 60.471 -3.171 1 1 706 . 17 1 1 A 91 91 ILE CB C 61 37.900 38.685 -0.785 1 1 710 . 17 1 1 A 91 91 ILE N N 61 128.400 126.071 2.329 1 1 711 . 17 1 1 A 92 92 SER H H 62 8.460 8.745 -0.285 1 1 712 . 17 1 1 A 92 92 SER HA H 62 4.450 4.570 -0.120 1 1 715 . 17 1 1 A 92 92 SER C C 62 176.500 175.261 1.239 1 1 716 . 17 1 1 A 92 92 SER CA C 62 58.600 57.931 0.669 1 1 717 . 17 1 1 A 92 92 SER CB C 62 63.700 64.614 -0.914 1 1 718 . 17 1 1 A 92 92 SER N N 62 121.700 122.947 -1.247 1 1 719 . 17 1 1 A 93 93 LYS H H 63 9.040 8.981 0.059 1 1 720 . 17 1 1 A 93 93 LYS HA H 63 3.880 3.935 -0.055 1 1 729 . 17 1 1 A 93 93 LYS C C 63 178.100 178.098 0.002 1 1 730 . 17 1 1 A 93 93 LYS CA C 63 60.400 60.474 -0.074 1 1 731 . 17 1 1 A 93 93 LYS CB C 63 32.300 32.368 -0.068 1 1 735 . 17 1 1 A 93 93 LYS N N 63 126.700 124.623 2.077 1 1 736 . 17 1 1 A 94 94 LYS H H 64 8.040 7.866 0.174 1 1 737 . 17 1 1 A 94 94 LYS HA H 64 4.220 4.257 -0.037 1 1 746 . 17 1 1 A 94 94 LYS C C 64 176.900 177.592 -0.692 1 1 747 . 17 1 1 A 94 94 LYS CA C 64 57.900 57.298 0.602 1 1 748 . 17 1 1 A 94 94 LYS CB C 64 32.400 32.463 -0.063 1 1 752 . 17 1 1 A 94 94 LYS N N 64 114.800 118.737 -3.937 1 1 753 . 17 1 1 A 95 95 ARG H H 65 7.990 8.072 -0.082 1 1 754 . 17 1 1 A 95 95 ARG HA H 65 4.350 4.441 -0.091 1 1 761 . 17 1 1 A 95 95 ARG C C 65 176.100 176.593 -0.493 1 1 762 . 17 1 1 A 95 95 ARG CA C 65 56.000 56.697 -0.697 1 1 763 . 17 1 1 A 95 95 ARG CB C 65 32.400 30.763 1.637 1 1 766 . 17 1 1 A 95 95 ARG N N 65 116.500 119.570 -3.070 1 1 767 . 17 1 1 A 96 96 VAL H H 66 6.820 6.847 -0.027 1 1 768 . 17 1 1 A 96 96 VAL HA H 66 2.850 3.693 -0.843 1 1 776 . 17 1 1 A 96 96 VAL C C 66 174.400 174.790 -0.390 1 1 777 . 17 1 1 A 96 96 VAL CA C 66 65.200 62.443 2.757 1 1 778 . 17 1 1 A 96 96 VAL CB C 66 32.300 31.651 0.649 1 1 781 . 17 1 1 A 96 96 VAL N N 66 120.000 120.641 -0.641 1 1 782 . 17 1 1 A 97 97 GLU H H 67 7.290 8.655 -1.365 1 1 783 . 17 1 1 A 97 97 GLU HA H 67 4.380 4.480 -0.100 1 1 788 . 17 1 1 A 97 97 GLU C C 67 173.800 174.879 -1.079 1 1 789 . 17 1 1 A 97 97 GLU CA C 67 54.500 54.921 -0.421 1 1 790 . 17 1 1 A 97 97 GLU CB C 67 30.700 30.302 0.398 1 1 792 . 17 1 1 A 97 97 GLU N N 67 126.200 127.461 -1.261 1 1 793 . 17 1 1 A 98 98 PHE H H 68 8.350 8.986 -0.636 1 1 794 . 17 1 1 A 98 98 PHE HA H 68 5.400 4.970 0.430 1 1 802 . 17 1 1 A 98 98 PHE C C 68 176.200 175.934 0.266 1 1 803 . 17 1 1 A 98 98 PHE CA C 68 57.800 56.956 0.844 1 1 804 . 17 1 1 A 98 98 PHE CB C 68 41.100 38.873 2.227 1 1 810 . 17 1 1 A 98 98 PHE N N 68 124.500 127.104 -2.604 1 1 811 . 17 1 1 A 99 99 VAL H H 69 8.800 8.634 0.166 1 1 812 . 17 1 1 A 99 99 VAL HA H 69 4.720 4.987 -0.267 1 1 820 . 17 1 1 A 99 99 VAL C C 69 175.100 175.544 -0.444 1 1 821 . 17 1 1 A 99 99 VAL CA C 69 58.900 59.729 -0.829 1 1 822 . 17 1 1 A 99 99 VAL CB C 69 35.700 34.442 1.258 1 1 825 . 17 1 1 A 99 99 VAL N N 69 115.600 118.121 -2.521 1 1 826 . 17 1 1 A 100 100 LEU H H 70 8.510 8.592 -0.082 1 1 827 . 17 1 1 A 100 100 LEU HA H 70 4.460 4.314 0.146 1 1 837 . 17 1 1 A 100 100 LEU C C 70 176.500 177.672 -1.172 1 1 838 . 17 1 1 A 100 100 LEU CA C 70 55.800 55.493 0.307 1 1 839 . 17 1 1 A 100 100 LEU CB C 70 41.800 41.400 0.400 1 1 843 . 17 1 1 A 100 100 LEU N N 70 122.100 122.551 -0.451 1 1 12 . 18 1 1 A 32 32 GLU H H 2 8.370 7.618 0.752 1 1 13 . 18 1 1 A 32 32 GLU HA H 2 4.280 4.367 -0.087 1 1 18 . 18 1 1 A 32 32 GLU C C 2 175.100 176.174 -1.074 1 1 19 . 18 1 1 A 32 32 GLU CA C 2 56.100 56.075 0.025 1 1 20 . 18 1 1 A 32 32 GLU CB C 2 30.700 30.589 0.111 1 1 22 . 18 1 1 A 32 32 GLU N N 2 122.200 117.913 4.287 1 1 23 . 18 1 1 A 33 33 LEU H H 3 8.530 8.339 0.191 1 1 24 . 18 1 1 A 33 33 LEU HA H 3 4.600 4.127 0.473 1 1 34 . 18 1 1 A 33 33 LEU C C 3 175.700 176.541 -0.841 1 1 35 . 18 1 1 A 33 33 LEU CA C 3 53.700 54.875 -1.175 1 1 36 . 18 1 1 A 33 33 LEU CB C 3 44.800 42.425 2.375 1 1 40 . 18 1 1 A 33 33 LEU N N 3 123.500 123.452 0.048 1 1 41 . 18 1 1 A 34 34 HIS H H 4 8.420 8.731 -0.311 1 1 42 . 18 1 1 A 34 34 HIS HA H 4 4.820 5.267 -0.447 1 1 46 . 18 1 1 A 34 34 HIS C C 4 173.500 175.135 -1.635 1 1 47 . 18 1 1 A 34 34 HIS CA C 4 55.300 54.206 1.094 1 1 48 . 18 1 1 A 34 34 HIS CB C 4 32.300 33.009 -0.709 1 1 50 . 18 1 1 A 34 34 HIS N N 4 119.600 121.369 -1.769 1 1 51 . 18 1 1 A 35 35 CYS H H 5 9.320 8.945 0.375 1 1 52 . 18 1 1 A 35 35 CYS HA H 5 4.310 4.517 -0.207 1 1 55 . 18 1 1 A 35 35 CYS CA C 5 57.300 58.265 -0.965 1 1 56 . 18 1 1 A 35 35 CYS CB C 5 31.900 27.447 4.453 1 1 57 . 18 1 1 A 35 35 CYS N N 5 125.600 121.360 4.240 1 1 58 . 18 1 1 A 36 36 PRO HA H 6 4.460 4.524 -0.064 1 1 65 . 18 1 1 A 36 36 PRO C C 6 177.000 177.013 -0.013 1 1 66 . 18 1 1 A 36 36 PRO CA C 6 64.200 63.942 0.258 1 1 67 . 18 1 1 A 36 36 PRO CB C 6 32.300 32.001 0.299 1 1 70 . 18 1 1 A 37 37 GLN H H 7 9.280 8.298 0.982 1 1 71 . 18 1 1 A 37 37 GLN HA H 7 4.510 4.618 -0.108 1 1 78 . 18 1 1 A 37 37 GLN C C 7 177.600 175.722 1.878 1 1 79 . 18 1 1 A 37 37 GLN CA C 7 57.400 57.302 0.098 1 1 80 . 18 1 1 A 37 37 GLN CB C 7 29.900 30.192 -0.292 1 1 83 . 18 1 1 A 37 37 GLN N N 7 119.800 118.394 1.406 1 1 85 . 18 1 1 A 38 38 CYS H H 8 8.770 8.192 0.578 1 1 86 . 18 1 1 A 38 38 CYS HA H 8 5.040 4.588 0.452 1 1 89 . 18 1 1 A 38 38 CYS C C 8 176.400 174.939 1.461 1 1 90 . 18 1 1 A 38 38 CYS CA C 8 59.200 58.421 0.779 1 1 91 . 18 1 1 A 38 38 CYS CB C 8 32.800 26.875 5.925 1 1 92 . 18 1 1 A 38 38 CYS N N 8 119.800 116.795 3.005 1 1 93 . 18 1 1 A 39 39 GLN H H 9 8.210 7.564 0.646 1 1 94 . 18 1 1 A 39 39 GLN HA H 9 4.170 4.401 -0.231 1 1 101 . 18 1 1 A 39 39 GLN C C 9 174.700 175.863 -1.163 1 1 102 . 18 1 1 A 39 39 GLN CA C 9 59.100 56.337 2.763 1 1 103 . 18 1 1 A 39 39 GLN CB C 9 26.100 28.737 -2.637 1 1 106 . 18 1 1 A 39 39 GLN N N 9 116.200 123.275 -7.075 1 1 108 . 18 1 1 A 40 40 HIS H H 10 8.670 8.737 -0.067 1 1 109 . 18 1 1 A 40 40 HIS HA H 10 4.540 5.005 -0.465 1 1 113 . 18 1 1 A 40 40 HIS C C 10 175.200 173.383 1.817 1 1 114 . 18 1 1 A 40 40 HIS CA C 10 58.000 54.736 3.264 1 1 115 . 18 1 1 A 40 40 HIS CB C 10 31.200 34.172 -2.972 1 1 117 . 18 1 1 A 40 40 HIS N N 10 123.200 121.098 2.102 1 1 118 . 18 1 1 A 41 41 VAL H H 11 8.180 8.490 -0.310 1 1 119 . 18 1 1 A 41 41 VAL HA H 11 3.880 4.471 -0.591 1 1 127 . 18 1 1 A 41 41 VAL C C 11 176.300 174.383 1.917 1 1 128 . 18 1 1 A 41 41 VAL CA C 11 64.100 62.065 2.035 1 1 129 . 18 1 1 A 41 41 VAL CB C 11 32.100 32.825 -0.725 1 1 132 . 18 1 1 A 41 41 VAL N N 11 123.400 121.099 2.301 1 1 133 . 18 1 1 A 42 42 LEU H H 12 8.340 8.613 -0.273 1 1 134 . 18 1 1 A 42 42 LEU HA H 12 4.480 5.093 -0.613 1 1 144 . 18 1 1 A 42 42 LEU C C 12 176.700 175.194 1.506 1 1 145 . 18 1 1 A 42 42 LEU CA C 12 54.300 53.206 1.094 1 1 146 . 18 1 1 A 42 42 LEU CB C 12 43.800 43.650 0.150 1 1 150 . 18 1 1 A 42 42 LEU N N 12 126.600 128.528 -1.928 1 1 151 . 18 1 1 A 43 43 ASP H H 13 8.660 9.273 -0.613 1 1 152 . 18 1 1 A 43 43 ASP HA H 13 4.910 5.077 -0.167 1 1 155 . 18 1 1 A 43 43 ASP C C 13 175.700 174.976 0.724 1 1 156 . 18 1 1 A 43 43 ASP CA C 13 53.800 52.877 0.923 1 1 157 . 18 1 1 A 43 43 ASP CB C 13 42.400 41.106 1.294 1 1 158 . 18 1 1 A 43 43 ASP N N 13 121.800 125.375 -3.575 1 1 159 . 18 1 1 A 44 44 GLN H H 14 8.740 8.447 0.293 1 1 160 . 18 1 1 A 44 44 GLN HA H 14 4.800 4.766 0.034 1 1 167 . 18 1 1 A 44 44 GLN C C 14 175.000 175.783 -0.783 1 1 168 . 18 1 1 A 44 44 GLN CA C 14 55.700 55.634 0.066 1 1 169 . 18 1 1 A 44 44 GLN CB C 14 30.600 29.052 1.548 1 1 172 . 18 1 1 A 44 44 GLN N N 14 122.600 123.660 -1.060 1 1 174 . 18 1 1 A 45 45 ASP H H 15 8.460 8.577 -0.117 1 1 175 . 18 1 1 A 45 45 ASP HA H 15 4.640 4.694 -0.054 1 1 178 . 18 1 1 A 45 45 ASP CA C 15 54.000 54.484 -0.484 1 1 179 . 18 1 1 A 45 45 ASP CB C 15 42.800 41.584 1.216 1 1 180 . 18 1 1 A 45 45 ASP N N 15 122.800 120.928 1.872 1 1 181 . 18 1 1 A 46 46 ASN HA H 16 4.330 4.792 -0.462 1 1 186 . 18 1 1 A 46 46 ASN CA C 16 54.400 54.498 -0.098 1 1 187 . 18 1 1 A 46 46 ASN CB C 16 38.500 39.656 -1.156 1 1 189 . 18 1 1 A 47 47 GLY H H 17 8.360 7.656 0.704 1 1 190 . 18 1 1 A 47 47 GLY HA2 H 17 2.960 3.716 -0.756 1 1 191 . 18 1 1 A 47 47 GLY HA3 H 17 3.270 4.005 -0.735 1 1 192 . 18 1 1 A 47 47 GLY C C 17 173.500 173.872 -0.372 1 1 193 . 18 1 1 A 47 47 GLY CA C 17 45.500 45.124 0.376 1 1 194 . 18 1 1 A 47 47 GLY N N 17 106.800 106.418 0.382 1 1 195 . 18 1 1 A 48 48 HIS H H 18 7.940 7.227 0.713 1 1 196 . 18 1 1 A 48 48 HIS HA H 18 5.050 5.311 -0.261 1 1 201 . 18 1 1 A 48 48 HIS C C 18 173.400 172.314 1.086 1 1 202 . 18 1 1 A 48 48 HIS CA C 18 54.700 53.867 0.833 1 1 203 . 18 1 1 A 48 48 HIS CB C 18 32.400 33.428 -1.028 1 1 205 . 18 1 1 A 48 48 HIS N N 18 119.100 116.673 2.427 1 1 206 . 18 1 1 A 49 49 ALA H H 19 8.940 9.186 -0.246 1 1 207 . 18 1 1 A 49 49 ALA HA H 19 5.180 5.055 0.125 1 1 211 . 18 1 1 A 49 49 ALA C C 19 175.300 176.066 -0.766 1 1 212 . 18 1 1 A 49 49 ALA CA C 19 50.600 50.335 0.265 1 1 213 . 18 1 1 A 49 49 ALA CB C 19 22.200 20.579 1.621 1 1 214 . 18 1 1 A 49 49 ALA N N 19 124.700 122.656 2.044 1 1 215 . 18 1 1 A 50 50 ARG H H 20 8.540 9.221 -0.681 1 1 216 . 18 1 1 A 50 50 ARG HA H 20 5.180 4.834 0.346 1 1 223 . 18 1 1 A 50 50 ARG C C 20 174.400 174.731 -0.331 1 1 224 . 18 1 1 A 50 50 ARG CA C 20 54.200 55.903 -1.703 1 1 225 . 18 1 1 A 50 50 ARG CB C 20 34.200 31.186 3.014 1 1 228 . 18 1 1 A 50 50 ARG N N 20 120.000 122.906 -2.906 1 1 229 . 18 1 1 A 51 51 CYS H H 21 8.940 8.451 0.489 1 1 230 . 18 1 1 A 51 51 CYS HA H 21 4.660 4.855 -0.195 1 1 233 . 18 1 1 A 51 51 CYS C C 21 178.000 173.828 4.172 1 1 234 . 18 1 1 A 51 51 CYS CA C 21 59.100 57.553 1.547 1 1 235 . 18 1 1 A 51 51 CYS CB C 21 31.700 27.387 4.313 1 1 236 . 18 1 1 A 51 51 CYS N N 21 127.700 124.881 2.819 1 1 237 . 18 1 1 A 52 52 ARG H H 22 9.320 8.541 0.779 1 1 238 . 18 1 1 A 52 52 ARG HA H 22 4.130 4.121 0.009 1 1 245 . 18 1 1 A 52 52 ARG C C 22 176.400 176.494 -0.094 1 1 246 . 18 1 1 A 52 52 ARG CA C 22 57.900 56.069 1.831 1 1 247 . 18 1 1 A 52 52 ARG CB C 22 30.300 30.678 -0.378 1 1 250 . 18 1 1 A 52 52 ARG N N 22 130.200 127.470 2.730 1 1 251 . 18 1 1 A 53 53 SER H H 23 8.720 8.615 0.105 1 1 252 . 18 1 1 A 53 53 SER HA H 23 4.360 3.901 0.459 1 1 255 . 18 1 1 A 53 53 SER C C 23 176.000 174.919 1.081 1 1 256 . 18 1 1 A 53 53 SER CA C 23 59.900 60.941 -1.041 1 1 257 . 18 1 1 A 53 53 SER CB C 23 62.900 60.511 2.389 1 1 258 . 18 1 1 A 53 53 SER N N 23 116.800 113.025 3.775 1 1 259 . 18 1 1 A 54 54 CYS H H 24 9.290 8.552 0.738 1 1 260 . 18 1 1 A 54 54 CYS C C 24 177.200 175.254 1.946 1 1 261 . 18 1 1 A 54 54 CYS N N 24 121.000 119.044 1.956 1 1 262 . 18 1 1 A 55 55 GLY H H 25 7.630 8.266 -0.636 1 1 263 . 18 1 1 A 55 55 GLY HA2 H 25 3.810 3.723 0.087 1 1 264 . 18 1 1 A 55 55 GLY HA3 H 25 4.220 3.790 0.430 1 1 265 . 18 1 1 A 55 55 GLY CA C 25 46.000 45.138 0.862 1 1 266 . 18 1 1 A 55 55 GLY N N 25 111.500 108.725 2.775 1 1 267 . 18 1 1 A 56 56 GLU HA H 26 4.290 4.579 -0.289 1 1 272 . 18 1 1 A 56 56 GLU C C 26 175.000 175.230 -0.230 1 1 273 . 18 1 1 A 56 56 GLU CA C 26 57.500 55.326 2.174 1 1 274 . 18 1 1 A 56 56 GLU CB C 26 30.300 31.805 -1.505 1 1 275 . 18 1 1 A 57 57 PHE H H 27 8.610 8.823 -0.213 1 1 276 . 18 1 1 A 57 57 PHE HA H 27 5.210 5.161 0.049 1 1 284 . 18 1 1 A 57 57 PHE C C 27 175.000 174.746 0.254 1 1 285 . 18 1 1 A 57 57 PHE CA C 27 57.100 56.507 0.593 1 1 286 . 18 1 1 A 57 57 PHE CB C 27 40.800 42.986 -2.186 1 1 292 . 18 1 1 A 57 57 PHE N N 27 124.500 117.598 6.902 1 1 293 . 18 1 1 A 58 58 ILE H H 28 8.730 9.261 -0.531 1 1 294 . 18 1 1 A 58 58 ILE HA H 28 4.300 4.694 -0.394 1 1 304 . 18 1 1 A 58 58 ILE C C 28 174.600 175.380 -0.780 1 1 305 . 18 1 1 A 58 58 ILE CA C 28 59.700 60.435 -0.735 1 1 306 . 18 1 1 A 58 58 ILE CB C 28 41.700 39.531 2.169 1 1 310 . 18 1 1 A 58 58 ILE N N 28 126.100 122.976 3.124 1 1 311 . 18 1 1 A 59 59 GLU H H 29 8.640 8.760 -0.120 1 1 312 . 18 1 1 A 59 59 GLU HA H 29 4.290 4.453 -0.163 1 1 317 . 18 1 1 A 59 59 GLU C C 29 175.600 176.129 -0.529 1 1 318 . 18 1 1 A 59 59 GLU CA C 29 56.400 57.083 -0.683 1 1 319 . 18 1 1 A 59 59 GLU CB C 29 30.300 30.504 -0.204 1 1 321 . 18 1 1 A 59 59 GLU N N 29 127.100 127.610 -0.510 1 1 322 . 18 1 1 A 60 60 MET H H 30 8.410 8.565 -0.155 1 1 323 . 18 1 1 A 60 60 MET HA H 30 4.860 5.420 -0.560 1 1 331 . 18 1 1 A 60 60 MET C C 30 175.200 175.136 0.064 1 1 332 . 18 1 1 A 60 60 MET CA C 30 55.300 54.452 0.848 1 1 333 . 18 1 1 A 60 60 MET CB C 30 35.300 36.557 -1.257 1 1 336 . 18 1 1 A 60 60 MET N N 30 123.800 121.373 2.427 1 1 337 . 18 1 1 A 61 61 LYS H H 31 9.180 8.937 0.243 1 1 338 . 18 1 1 A 61 61 LYS HA H 31 4.650 4.792 -0.142 1 1 347 . 18 1 1 A 61 61 LYS C C 31 174.300 175.969 -1.669 1 1 348 . 18 1 1 A 61 61 LYS CA C 31 55.200 55.793 -0.593 1 1 349 . 18 1 1 A 61 61 LYS CB C 31 34.400 33.774 0.626 1 1 353 . 18 1 1 A 61 61 LYS N N 31 122.600 123.023 -0.423 1 1 354 . 18 1 1 A 62 62 ALA H H 32 8.350 8.766 -0.416 1 1 355 . 18 1 1 A 62 62 ALA HA H 32 4.210 4.415 -0.205 1 1 359 . 18 1 1 A 62 62 ALA C C 32 176.000 176.496 -0.496 1 1 360 . 18 1 1 A 62 62 ALA CA C 32 50.900 50.979 -0.079 1 1 361 . 18 1 1 A 62 62 ALA CB C 32 21.100 19.750 1.350 1 1 362 . 18 1 1 A 62 62 ALA N N 32 127.200 127.872 -0.672 1 1 363 . 18 1 1 A 63 63 LEU H H 33 9.180 8.606 0.574 1 1 364 . 18 1 1 A 63 63 LEU HA H 33 4.610 4.968 -0.358 1 1 374 . 18 1 1 A 63 63 LEU C C 33 175.000 175.528 -0.528 1 1 375 . 18 1 1 A 63 63 LEU CA C 33 52.800 53.212 -0.412 1 1 376 . 18 1 1 A 63 63 LEU CB C 33 44.200 44.865 -0.665 1 1 380 . 18 1 1 A 63 63 LEU N N 33 125.100 123.297 1.803 1 1 381 . 18 1 1 A 64 64 CYS H H 34 8.050 8.805 -0.755 1 1 382 . 18 1 1 A 64 64 CYS HA H 34 4.370 4.671 -0.301 1 1 385 . 18 1 1 A 64 64 CYS CA C 34 56.500 56.167 0.333 1 1 386 . 18 1 1 A 64 64 CYS CB C 34 31.500 29.320 2.180 1 1 387 . 18 1 1 A 64 64 CYS N N 34 123.400 121.608 1.792 1 1 388 . 18 1 1 A 65 65 PRO HA H 35 4.240 4.373 -0.133 1 1 395 . 18 1 1 A 65 65 PRO C C 35 175.500 177.414 -1.914 1 1 396 . 18 1 1 A 65 65 PRO CA C 35 63.800 64.713 -0.913 1 1 397 . 18 1 1 A 65 65 PRO CB C 35 32.000 31.998 0.002 1 1 400 . 18 1 1 A 66 66 ASP H H 36 8.790 8.765 0.025 1 1 401 . 18 1 1 A 66 66 ASP HA H 36 4.520 4.445 0.075 1 1 404 . 18 1 1 A 66 66 ASP C C 36 176.600 176.758 -0.158 1 1 405 . 18 1 1 A 66 66 ASP CA C 36 56.300 55.163 1.137 1 1 406 . 18 1 1 A 66 66 ASP CB C 36 40.800 39.307 1.493 1 1 407 . 18 1 1 A 66 66 ASP N N 36 121.700 115.552 6.148 1 1 408 . 18 1 1 A 67 67 CYS H H 37 7.750 7.913 -0.163 1 1 409 . 18 1 1 A 67 67 CYS HA H 37 4.900 4.669 0.231 1 1 412 . 18 1 1 A 67 67 CYS C C 37 175.800 175.299 0.501 1 1 413 . 18 1 1 A 67 67 CYS CA C 37 58.200 58.398 -0.198 1 1 414 . 18 1 1 A 67 67 CYS CB C 37 32.800 29.934 2.866 1 1 415 . 18 1 1 A 67 67 CYS N N 37 116.000 117.102 -1.102 1 1 416 . 18 1 1 A 68 68 HIS H H 38 7.930 8.388 -0.458 1 1 417 . 18 1 1 A 68 68 HIS HA H 38 4.490 4.106 0.384 1 1 421 . 18 1 1 A 68 68 HIS C C 38 172.900 173.739 -0.839 1 1 422 . 18 1 1 A 68 68 HIS CA C 38 57.600 56.775 0.825 1 1 423 . 18 1 1 A 68 68 HIS CB C 38 26.600 28.482 -1.882 1 1 425 . 18 1 1 A 68 68 HIS N N 38 118.100 119.304 -1.204 1 1 426 . 18 1 1 A 69 69 GLN H H 39 7.650 7.877 -0.227 1 1 427 . 18 1 1 A 69 69 GLN HA H 39 4.830 4.617 0.213 1 1 434 . 18 1 1 A 69 69 GLN CA C 39 53.600 52.623 0.977 1 1 435 . 18 1 1 A 69 69 GLN CB C 39 28.500 29.372 -0.872 1 1 438 . 18 1 1 A 69 69 GLN N N 39 116.700 119.358 -2.658 1 1 440 . 18 1 1 A 70 70 PRO HA H 40 4.680 4.428 0.252 1 1 447 . 18 1 1 A 70 70 PRO C C 40 176.700 176.796 -0.096 1 1 448 . 18 1 1 A 70 70 PRO CA C 40 63.900 62.831 1.069 1 1 449 . 18 1 1 A 70 70 PRO CB C 40 32.200 31.807 0.393 1 1 452 . 18 1 1 A 71 71 LEU H H 41 8.240 8.536 -0.296 1 1 453 . 18 1 1 A 71 71 LEU HA H 41 4.550 4.633 -0.083 1 1 463 . 18 1 1 A 71 71 LEU C C 41 177.700 176.350 1.350 1 1 464 . 18 1 1 A 71 71 LEU CA C 41 54.600 54.229 0.371 1 1 465 . 18 1 1 A 71 71 LEU CB C 41 43.500 42.980 0.520 1 1 469 . 18 1 1 A 71 71 LEU N N 41 124.600 122.262 2.338 1 1 470 . 18 1 1 A 72 72 GLN H H 42 9.240 9.436 -0.196 1 1 471 . 18 1 1 A 72 72 GLN HA H 42 4.540 4.594 -0.054 1 1 478 . 18 1 1 A 72 72 GLN C C 42 175.000 174.735 0.265 1 1 479 . 18 1 1 A 72 72 GLN CA C 42 55.600 55.206 0.394 1 1 480 . 18 1 1 A 72 72 GLN CB C 42 29.700 29.383 0.317 1 1 483 . 18 1 1 A 72 72 GLN N N 42 122.000 124.036 -2.036 1 1 485 . 18 1 1 A 73 73 VAL H H 43 8.570 8.602 -0.032 1 1 486 . 18 1 1 A 73 73 VAL HA H 43 4.310 4.190 0.120 1 1 494 . 18 1 1 A 73 73 VAL C C 43 175.700 175.380 0.320 1 1 495 . 18 1 1 A 73 73 VAL CA C 43 62.300 63.042 -0.742 1 1 496 . 18 1 1 A 73 73 VAL CB C 43 32.100 31.105 0.995 1 1 499 . 18 1 1 A 73 73 VAL N N 43 126.600 127.292 -0.692 1 1 500 . 18 1 1 A 74 74 LEU H H 44 9.010 9.319 -0.309 1 1 501 . 18 1 1 A 74 74 LEU HA H 44 4.540 4.805 -0.265 1 1 511 . 18 1 1 A 74 74 LEU C C 44 175.700 175.076 0.624 1 1 512 . 18 1 1 A 74 74 LEU CA C 44 53.600 54.414 -0.814 1 1 513 . 18 1 1 A 74 74 LEU CB C 44 42.600 40.538 2.062 1 1 517 . 18 1 1 A 74 74 LEU N N 44 130.500 129.604 0.896 1 1 518 . 18 1 1 A 75 75 LYS H H 45 8.480 8.792 -0.312 1 1 519 . 18 1 1 A 75 75 LYS HA H 45 4.880 4.855 0.025 1 1 528 . 18 1 1 A 75 75 LYS C C 45 175.700 175.483 0.217 1 1 529 . 18 1 1 A 75 75 LYS CA C 45 55.800 54.920 0.880 1 1 530 . 18 1 1 A 75 75 LYS CB C 45 33.800 34.066 -0.266 1 1 534 . 18 1 1 A 75 75 LYS N N 45 124.100 126.407 -2.307 1 1 535 . 18 1 1 A 76 76 ALA H H 46 8.250 9.026 -0.776 1 1 536 . 18 1 1 A 76 76 ALA HA H 46 4.560 4.789 -0.229 1 1 540 . 18 1 1 A 76 76 ALA CA C 46 52.100 50.208 1.892 1 1 541 . 18 1 1 A 76 76 ALA CB C 46 20.900 21.977 -1.077 1 1 542 . 18 1 1 A 76 76 ALA N N 46 126.600 128.596 -1.996 1 1 543 . 18 1 1 A 77 77 CYS HA H 47 4.140 4.020 0.120 1 1 546 . 18 1 1 A 77 77 CYS CA C 47 59.900 60.636 -0.736 1 1 547 . 18 1 1 A 77 77 CYS CB C 47 25.900 26.891 -0.991 1 1 548 . 18 1 1 A 78 78 GLY HA2 H 48 3.720 4.012 -0.292 1 1 549 . 18 1 1 A 78 78 GLY HA3 H 48 4.110 4.013 0.097 1 1 550 . 18 1 1 A 78 78 GLY C C 48 173.300 173.810 -0.510 1 1 551 . 18 1 1 A 78 78 GLY CA C 48 45.600 45.340 0.260 1 1 552 . 18 1 1 A 79 79 ALA H H 49 7.830 7.714 0.116 1 1 553 . 18 1 1 A 79 79 ALA HA H 49 4.660 4.444 0.216 1 1 557 . 18 1 1 A 79 79 ALA C C 49 176.200 176.771 -0.571 1 1 558 . 18 1 1 A 79 79 ALA CA C 49 51.300 51.287 0.013 1 1 559 . 18 1 1 A 79 79 ALA CB C 49 21.400 19.948 1.452 1 1 560 . 18 1 1 A 79 79 ALA N N 49 124.100 123.890 0.210 1 1 561 . 18 1 1 A 80 80 VAL H H 50 8.090 8.634 -0.544 1 1 562 . 18 1 1 A 80 80 VAL HA H 50 4.630 5.215 -0.585 1 1 570 . 18 1 1 A 80 80 VAL C C 50 174.300 174.291 0.009 1 1 571 . 18 1 1 A 80 80 VAL CA C 50 61.500 61.107 0.393 1 1 572 . 18 1 1 A 80 80 VAL CB C 50 34.200 34.332 -0.132 1 1 575 . 18 1 1 A 80 80 VAL N N 50 119.800 123.921 -4.121 1 1 576 . 18 1 1 A 81 81 ASP H H 51 8.550 9.390 -0.840 1 1 577 . 18 1 1 A 81 81 ASP HA H 51 5.080 5.278 -0.198 1 1 580 . 18 1 1 A 81 81 ASP C C 51 173.600 175.003 -1.403 1 1 581 . 18 1 1 A 81 81 ASP CA C 51 52.900 52.794 0.106 1 1 582 . 18 1 1 A 81 81 ASP CB C 51 45.500 44.070 1.430 1 1 583 . 18 1 1 A 81 81 ASP N N 51 125.500 127.136 -1.636 1 1 584 . 18 1 1 A 82 82 TYR H H 52 8.970 9.126 -0.156 1 1 585 . 18 1 1 A 82 82 TYR HA H 52 5.140 4.999 0.141 1 1 592 . 18 1 1 A 82 82 TYR C C 52 174.600 174.921 -0.321 1 1 593 . 18 1 1 A 82 82 TYR CA C 52 57.400 57.178 0.222 1 1 594 . 18 1 1 A 82 82 TYR CB C 52 41.200 37.995 3.205 1 1 599 . 18 1 1 A 82 82 TYR N N 52 118.700 122.962 -4.262 1 1 600 . 18 1 1 A 83 83 PHE H H 53 9.210 9.183 0.027 1 1 601 . 18 1 1 A 83 83 PHE HA H 53 5.080 5.157 -0.077 1 1 609 . 18 1 1 A 83 83 PHE C C 53 173.200 174.139 -0.939 1 1 610 . 18 1 1 A 83 83 PHE CA C 53 56.600 56.995 -0.395 1 1 611 . 18 1 1 A 83 83 PHE CB C 53 44.400 41.666 2.734 1 1 617 . 18 1 1 A 83 83 PHE N N 53 123.300 125.731 -2.431 1 1 618 . 18 1 1 A 84 84 CYS H H 54 9.130 8.816 0.314 1 1 619 . 18 1 1 A 84 84 CYS HA H 54 4.820 4.357 0.463 1 1 622 . 18 1 1 A 84 84 CYS C C 54 175.900 173.244 2.656 1 1 623 . 18 1 1 A 84 84 CYS CA C 54 58.300 58.035 0.265 1 1 624 . 18 1 1 A 84 84 CYS CB C 54 29.700 27.183 2.517 1 1 625 . 18 1 1 A 84 84 CYS N N 54 131.000 126.835 4.165 1 1 626 . 18 1 1 A 85 85 GLN H H 55 9.500 8.380 1.120 1 1 627 . 18 1 1 A 85 85 GLN HA H 55 4.200 4.377 -0.177 1 1 634 . 18 1 1 A 85 85 GLN C C 55 174.700 176.014 -1.314 1 1 635 . 18 1 1 A 85 85 GLN CA C 55 56.700 55.659 1.041 1 1 636 . 18 1 1 A 85 85 GLN CB C 55 29.000 28.428 0.572 1 1 639 . 18 1 1 A 85 85 GLN N N 55 129.000 127.907 1.093 1 1 641 . 18 1 1 A 86 86 HIS H H 56 8.880 8.182 0.698 1 1 642 . 18 1 1 A 86 86 HIS HA H 56 4.600 4.598 0.002 1 1 646 . 18 1 1 A 86 86 HIS C C 56 175.000 175.478 -0.478 1 1 647 . 18 1 1 A 86 86 HIS CA C 56 55.300 56.539 -1.239 1 1 648 . 18 1 1 A 86 86 HIS CB C 56 30.300 32.438 -2.138 1 1 650 . 18 1 1 A 86 86 HIS N N 56 122.500 125.024 -2.524 1 1 651 . 18 1 1 A 87 87 GLY H H 57 7.290 7.580 -0.290 1 1 652 . 18 1 1 A 87 87 GLY HA2 H 57 3.480 3.864 -0.384 1 1 653 . 18 1 1 A 87 87 GLY HA3 H 57 4.170 3.936 0.234 1 1 654 . 18 1 1 A 87 87 GLY C C 57 175.800 173.963 1.837 1 1 655 . 18 1 1 A 87 87 GLY CA C 57 45.100 45.590 -0.490 1 1 656 . 18 1 1 A 87 87 GLY N N 57 105.800 106.917 -1.117 1 1 657 . 18 1 1 A 88 88 HIS H H 58 7.490 8.115 -0.625 1 1 658 . 18 1 1 A 88 88 HIS HA H 58 4.680 4.677 0.003 1 1 663 . 18 1 1 A 88 88 HIS C C 58 174.200 174.940 -0.740 1 1 664 . 18 1 1 A 88 88 HIS CA C 58 59.900 57.015 2.885 1 1 665 . 18 1 1 A 88 88 HIS CB C 58 30.100 31.795 -1.695 1 1 668 . 18 1 1 A 88 88 HIS N N 58 116.400 116.644 -0.244 1 1 669 . 18 1 1 A 89 89 GLY H H 59 7.610 7.286 0.324 1 1 670 . 18 1 1 A 89 89 GLY HA2 H 59 3.000 4.095 -1.095 1 1 671 . 18 1 1 A 89 89 GLY HA3 H 59 3.770 4.190 -0.420 1 1 672 . 18 1 1 A 89 89 GLY C C 59 173.100 172.322 0.778 1 1 673 . 18 1 1 A 89 89 GLY CA C 59 45.700 44.840 0.860 1 1 674 . 18 1 1 A 89 89 GLY N N 59 108.000 103.890 4.110 1 1 675 . 18 1 1 A 90 90 LEU H H 60 8.430 8.381 0.049 1 1 676 . 18 1 1 A 90 90 LEU HA H 60 4.720 5.015 -0.295 1 1 686 . 18 1 1 A 90 90 LEU C C 60 176.900 176.368 0.532 1 1 687 . 18 1 1 A 90 90 LEU CA C 60 55.900 54.304 1.596 1 1 688 . 18 1 1 A 90 90 LEU CB C 60 42.400 43.212 -0.812 1 1 692 . 18 1 1 A 90 90 LEU N N 60 124.400 122.477 1.923 1 1 693 . 18 1 1 A 91 91 ILE H H 61 8.750 9.675 -0.925 1 1 694 . 18 1 1 A 91 91 ILE HA H 61 4.300 4.825 -0.525 1 1 704 . 18 1 1 A 91 91 ILE C C 61 175.700 175.332 0.368 1 1 705 . 18 1 1 A 91 91 ILE CA C 61 57.300 59.836 -2.536 1 1 706 . 18 1 1 A 91 91 ILE CB C 61 37.900 40.042 -2.142 1 1 710 . 18 1 1 A 91 91 ILE N N 61 128.400 123.413 4.987 1 1 711 . 18 1 1 A 92 92 SER H H 62 8.460 8.844 -0.384 1 1 712 . 18 1 1 A 92 92 SER HA H 62 4.450 4.516 -0.066 1 1 715 . 18 1 1 A 92 92 SER C C 62 176.500 175.965 0.535 1 1 716 . 18 1 1 A 92 92 SER CA C 62 58.600 59.212 -0.612 1 1 717 . 18 1 1 A 92 92 SER CB C 62 63.700 63.628 0.072 1 1 718 . 18 1 1 A 92 92 SER N N 62 121.700 123.017 -1.317 1 1 719 . 18 1 1 A 93 93 LYS H H 63 9.040 8.792 0.248 1 1 720 . 18 1 1 A 93 93 LYS HA H 63 3.880 3.882 -0.002 1 1 729 . 18 1 1 A 93 93 LYS C C 63 178.100 178.193 -0.093 1 1 730 . 18 1 1 A 93 93 LYS CA C 63 60.400 58.959 1.441 1 1 731 . 18 1 1 A 93 93 LYS CB C 63 32.300 32.048 0.252 1 1 735 . 18 1 1 A 93 93 LYS N N 63 126.700 123.812 2.888 1 1 736 . 18 1 1 A 94 94 LYS H H 64 8.040 8.093 -0.053 1 1 737 . 18 1 1 A 94 94 LYS HA H 64 4.220 4.228 -0.008 1 1 746 . 18 1 1 A 94 94 LYS C C 64 176.900 178.051 -1.151 1 1 747 . 18 1 1 A 94 94 LYS CA C 64 57.900 59.028 -1.128 1 1 748 . 18 1 1 A 94 94 LYS CB C 64 32.400 32.408 -0.008 1 1 752 . 18 1 1 A 94 94 LYS N N 64 114.800 118.696 -3.896 1 1 753 . 18 1 1 A 95 95 ARG H H 65 7.990 7.744 0.246 1 1 754 . 18 1 1 A 95 95 ARG HA H 65 4.350 4.387 -0.037 1 1 761 . 18 1 1 A 95 95 ARG C C 65 176.100 176.022 0.078 1 1 762 . 18 1 1 A 95 95 ARG CA C 65 56.000 55.408 0.592 1 1 763 . 18 1 1 A 95 95 ARG CB C 65 32.400 31.149 1.251 1 1 766 . 18 1 1 A 95 95 ARG N N 65 116.500 116.733 -0.233 1 1 767 . 18 1 1 A 96 96 VAL H H 66 6.820 6.881 -0.061 1 1 768 . 18 1 1 A 96 96 VAL HA H 66 2.850 3.719 -0.869 1 1 776 . 18 1 1 A 96 96 VAL C C 66 174.400 174.900 -0.500 1 1 777 . 18 1 1 A 96 96 VAL CA C 66 65.200 62.451 2.749 1 1 778 . 18 1 1 A 96 96 VAL CB C 66 32.300 31.569 0.731 1 1 781 . 18 1 1 A 96 96 VAL N N 66 120.000 120.881 -0.881 1 1 782 . 18 1 1 A 97 97 GLU H H 67 7.290 8.687 -1.397 1 1 783 . 18 1 1 A 97 97 GLU HA H 67 4.380 4.464 -0.084 1 1 788 . 18 1 1 A 97 97 GLU C C 67 173.800 174.954 -1.154 1 1 789 . 18 1 1 A 97 97 GLU CA C 67 54.500 55.345 -0.845 1 1 790 . 18 1 1 A 97 97 GLU CB C 67 30.700 30.156 0.544 1 1 792 . 18 1 1 A 97 97 GLU N N 67 126.200 127.369 -1.169 1 1 793 . 18 1 1 A 98 98 PHE H H 68 8.350 9.000 -0.650 1 1 794 . 18 1 1 A 98 98 PHE HA H 68 5.400 5.353 0.047 1 1 802 . 18 1 1 A 98 98 PHE C C 68 176.200 176.160 0.040 1 1 803 . 18 1 1 A 98 98 PHE CA C 68 57.800 57.379 0.421 1 1 804 . 18 1 1 A 98 98 PHE CB C 68 41.100 40.321 0.779 1 1 810 . 18 1 1 A 98 98 PHE N N 68 124.500 126.806 -2.306 1 1 811 . 18 1 1 A 99 99 VAL H H 69 8.800 8.690 0.110 1 1 812 . 18 1 1 A 99 99 VAL HA H 69 4.720 4.916 -0.196 1 1 820 . 18 1 1 A 99 99 VAL C C 69 175.100 175.690 -0.590 1 1 821 . 18 1 1 A 99 99 VAL CA C 69 58.900 59.319 -0.419 1 1 822 . 18 1 1 A 99 99 VAL CB C 69 35.700 34.959 0.741 1 1 825 . 18 1 1 A 99 99 VAL N N 69 115.600 118.332 -2.732 1 1 826 . 18 1 1 A 100 100 LEU H H 70 8.510 8.561 -0.051 1 1 827 . 18 1 1 A 100 100 LEU HA H 70 4.460 4.449 0.011 1 1 837 . 18 1 1 A 100 100 LEU C C 70 176.500 177.411 -0.911 1 1 838 . 18 1 1 A 100 100 LEU CA C 70 55.800 54.952 0.848 1 1 839 . 18 1 1 A 100 100 LEU CB C 70 41.800 42.060 -0.260 1 1 843 . 18 1 1 A 100 100 LEU N N 70 122.100 124.133 -2.033 1 1 12 . 19 1 1 A 32 32 GLU H H 2 8.370 8.511 -0.141 1 1 13 . 19 1 1 A 32 32 GLU HA H 2 4.280 4.632 -0.352 1 1 18 . 19 1 1 A 32 32 GLU C C 2 175.100 176.607 -1.507 1 1 19 . 19 1 1 A 32 32 GLU CA C 2 56.100 54.674 1.426 1 1 20 . 19 1 1 A 32 32 GLU CB C 2 30.700 31.282 -0.582 1 1 22 . 19 1 1 A 32 32 GLU N N 2 122.200 120.945 1.255 1 1 23 . 19 1 1 A 33 33 LEU H H 3 8.530 8.367 0.163 1 1 24 . 19 1 1 A 33 33 LEU HA H 3 4.600 4.154 0.446 1 1 34 . 19 1 1 A 33 33 LEU C C 3 175.700 176.477 -0.777 1 1 35 . 19 1 1 A 33 33 LEU CA C 3 53.700 54.862 -1.162 1 1 36 . 19 1 1 A 33 33 LEU CB C 3 44.800 42.389 2.411 1 1 40 . 19 1 1 A 33 33 LEU N N 3 123.500 121.603 1.897 1 1 41 . 19 1 1 A 34 34 HIS H H 4 8.420 8.874 -0.454 1 1 42 . 19 1 1 A 34 34 HIS HA H 4 4.820 5.197 -0.377 1 1 46 . 19 1 1 A 34 34 HIS C C 4 173.500 175.310 -1.810 1 1 47 . 19 1 1 A 34 34 HIS CA C 4 55.300 54.154 1.146 1 1 48 . 19 1 1 A 34 34 HIS CB C 4 32.300 32.640 -0.340 1 1 50 . 19 1 1 A 34 34 HIS N N 4 119.600 120.270 -0.670 1 1 51 . 19 1 1 A 35 35 CYS H H 5 9.320 8.873 0.447 1 1 52 . 19 1 1 A 35 35 CYS HA H 5 4.310 4.580 -0.270 1 1 55 . 19 1 1 A 35 35 CYS CA C 5 57.300 58.548 -1.248 1 1 56 . 19 1 1 A 35 35 CYS CB C 5 31.900 26.768 5.132 1 1 57 . 19 1 1 A 35 35 CYS N N 5 125.600 121.539 4.061 1 1 58 . 19 1 1 A 36 36 PRO HA H 6 4.460 4.377 0.083 1 1 65 . 19 1 1 A 36 36 PRO C C 6 177.000 178.313 -1.313 1 1 66 . 19 1 1 A 36 36 PRO CA C 6 64.200 65.672 -1.472 1 1 67 . 19 1 1 A 36 36 PRO CB C 6 32.300 31.816 0.484 1 1 70 . 19 1 1 A 37 37 GLN H H 7 9.280 8.242 1.038 1 1 71 . 19 1 1 A 37 37 GLN HA H 7 4.510 4.257 0.253 1 1 78 . 19 1 1 A 37 37 GLN C C 7 177.600 177.124 0.476 1 1 79 . 19 1 1 A 37 37 GLN CA C 7 57.400 58.200 -0.800 1 1 80 . 19 1 1 A 37 37 GLN CB C 7 29.900 29.496 0.404 1 1 83 . 19 1 1 A 37 37 GLN N N 7 119.800 116.857 2.943 1 1 85 . 19 1 1 A 38 38 CYS H H 8 8.770 7.796 0.974 1 1 86 . 19 1 1 A 38 38 CYS HA H 8 5.040 4.517 0.523 1 1 89 . 19 1 1 A 38 38 CYS C C 8 176.400 174.975 1.425 1 1 90 . 19 1 1 A 38 38 CYS CA C 8 59.200 58.578 0.622 1 1 91 . 19 1 1 A 38 38 CYS CB C 8 32.800 26.945 5.855 1 1 92 . 19 1 1 A 38 38 CYS N N 8 119.800 116.247 3.553 1 1 93 . 19 1 1 A 39 39 GLN H H 9 8.210 8.121 0.089 1 1 94 . 19 1 1 A 39 39 GLN HA H 9 4.170 4.259 -0.089 1 1 101 . 19 1 1 A 39 39 GLN C C 9 174.700 175.757 -1.057 1 1 102 . 19 1 1 A 39 39 GLN CA C 9 59.100 57.065 2.035 1 1 103 . 19 1 1 A 39 39 GLN CB C 9 26.100 29.036 -2.936 1 1 106 . 19 1 1 A 39 39 GLN N N 9 116.200 122.032 -5.832 1 1 108 . 19 1 1 A 40 40 HIS H H 10 8.670 8.691 -0.021 1 1 109 . 19 1 1 A 40 40 HIS HA H 10 4.540 4.825 -0.285 1 1 113 . 19 1 1 A 40 40 HIS C C 10 175.200 173.058 2.142 1 1 114 . 19 1 1 A 40 40 HIS CA C 10 58.000 56.991 1.009 1 1 115 . 19 1 1 A 40 40 HIS CB C 10 31.200 30.854 0.346 1 1 117 . 19 1 1 A 40 40 HIS N N 10 123.200 122.835 0.365 1 1 118 . 19 1 1 A 41 41 VAL H H 11 8.180 7.842 0.338 1 1 119 . 19 1 1 A 41 41 VAL HA H 11 3.880 4.633 -0.753 1 1 127 . 19 1 1 A 41 41 VAL C C 11 176.300 174.434 1.866 1 1 128 . 19 1 1 A 41 41 VAL CA C 11 64.100 61.063 3.037 1 1 129 . 19 1 1 A 41 41 VAL CB C 11 32.100 35.496 -3.396 1 1 132 . 19 1 1 A 41 41 VAL N N 11 123.400 116.134 7.266 1 1 133 . 19 1 1 A 42 42 LEU H H 12 8.340 9.356 -1.016 1 1 134 . 19 1 1 A 42 42 LEU HA H 12 4.480 5.063 -0.583 1 1 144 . 19 1 1 A 42 42 LEU C C 12 176.700 174.427 2.273 1 1 145 . 19 1 1 A 42 42 LEU CA C 12 54.300 53.324 0.976 1 1 146 . 19 1 1 A 42 42 LEU CB C 12 43.800 43.092 0.708 1 1 150 . 19 1 1 A 42 42 LEU N N 12 126.600 127.309 -0.709 1 1 151 . 19 1 1 A 43 43 ASP H H 13 8.660 9.119 -0.459 1 1 152 . 19 1 1 A 43 43 ASP HA H 13 4.910 4.918 -0.008 1 1 155 . 19 1 1 A 43 43 ASP C C 13 175.700 174.964 0.736 1 1 156 . 19 1 1 A 43 43 ASP CA C 13 53.800 53.092 0.708 1 1 157 . 19 1 1 A 43 43 ASP CB C 13 42.400 41.341 1.059 1 1 158 . 19 1 1 A 43 43 ASP N N 13 121.800 125.633 -3.833 1 1 159 . 19 1 1 A 44 44 GLN H H 14 8.740 8.802 -0.062 1 1 160 . 19 1 1 A 44 44 GLN HA H 14 4.800 5.386 -0.586 1 1 167 . 19 1 1 A 44 44 GLN C C 14 175.000 174.596 0.404 1 1 168 . 19 1 1 A 44 44 GLN CA C 14 55.700 54.194 1.506 1 1 169 . 19 1 1 A 44 44 GLN CB C 14 30.600 31.746 -1.146 1 1 172 . 19 1 1 A 44 44 GLN N N 14 122.600 126.706 -4.106 1 1 174 . 19 1 1 A 45 45 ASP H H 15 8.460 8.491 -0.031 1 1 175 . 19 1 1 A 45 45 ASP HA H 15 4.640 4.775 -0.135 1 1 178 . 19 1 1 A 45 45 ASP CA C 15 54.000 55.787 -1.787 1 1 179 . 19 1 1 A 45 45 ASP CB C 15 42.800 42.776 0.024 1 1 180 . 19 1 1 A 45 45 ASP N N 15 122.800 127.749 -4.949 1 1 181 . 19 1 1 A 46 46 ASN HA H 16 4.330 4.784 -0.454 1 1 186 . 19 1 1 A 46 46 ASN CA C 16 54.400 51.968 2.432 1 1 187 . 19 1 1 A 46 46 ASN CB C 16 38.500 37.776 0.724 1 1 189 . 19 1 1 A 47 47 GLY H H 17 8.360 7.959 0.401 1 1 190 . 19 1 1 A 47 47 GLY HA2 H 17 2.960 3.087 -0.127 1 1 191 . 19 1 1 A 47 47 GLY HA3 H 17 3.270 3.623 -0.353 1 1 192 . 19 1 1 A 47 47 GLY C C 17 173.500 173.605 -0.105 1 1 193 . 19 1 1 A 47 47 GLY CA C 17 45.500 45.035 0.465 1 1 194 . 19 1 1 A 47 47 GLY N N 17 106.800 111.839 -5.039 1 1 195 . 19 1 1 A 48 48 HIS H H 18 7.940 7.874 0.066 1 1 196 . 19 1 1 A 48 48 HIS HA H 18 5.050 4.472 0.578 1 1 201 . 19 1 1 A 48 48 HIS C C 18 173.400 174.611 -1.211 1 1 202 . 19 1 1 A 48 48 HIS CA C 18 54.700 56.529 -1.829 1 1 203 . 19 1 1 A 48 48 HIS CB C 18 32.400 30.878 1.522 1 1 205 . 19 1 1 A 48 48 HIS N N 18 119.100 118.435 0.665 1 1 206 . 19 1 1 A 49 49 ALA H H 19 8.940 8.440 0.500 1 1 207 . 19 1 1 A 49 49 ALA HA H 19 5.180 5.626 -0.446 1 1 211 . 19 1 1 A 49 49 ALA C C 19 175.300 175.457 -0.157 1 1 212 . 19 1 1 A 49 49 ALA CA C 19 50.600 50.215 0.385 1 1 213 . 19 1 1 A 49 49 ALA CB C 19 22.200 21.459 0.741 1 1 214 . 19 1 1 A 49 49 ALA N N 19 124.700 125.022 -0.322 1 1 215 . 19 1 1 A 50 50 ARG H H 20 8.540 9.135 -0.595 1 1 216 . 19 1 1 A 50 50 ARG HA H 20 5.180 5.084 0.096 1 1 223 . 19 1 1 A 50 50 ARG C C 20 174.400 175.183 -0.783 1 1 224 . 19 1 1 A 50 50 ARG CA C 20 54.200 53.991 0.209 1 1 225 . 19 1 1 A 50 50 ARG CB C 20 34.200 34.197 0.003 1 1 228 . 19 1 1 A 50 50 ARG N N 20 120.000 123.079 -3.079 1 1 229 . 19 1 1 A 51 51 CYS H H 21 8.940 9.347 -0.407 1 1 230 . 19 1 1 A 51 51 CYS HA H 21 4.660 4.869 -0.209 1 1 233 . 19 1 1 A 51 51 CYS C C 21 178.000 175.263 2.737 1 1 234 . 19 1 1 A 51 51 CYS CA C 21 59.100 57.216 1.884 1 1 235 . 19 1 1 A 51 51 CYS CB C 21 31.700 27.392 4.308 1 1 236 . 19 1 1 A 51 51 CYS N N 21 127.700 125.086 2.614 1 1 237 . 19 1 1 A 52 52 ARG H H 22 9.320 8.687 0.633 1 1 238 . 19 1 1 A 52 52 ARG HA H 22 4.130 4.183 -0.053 1 1 245 . 19 1 1 A 52 52 ARG C C 22 176.400 176.105 0.295 1 1 246 . 19 1 1 A 52 52 ARG CA C 22 57.900 56.805 1.095 1 1 247 . 19 1 1 A 52 52 ARG CB C 22 30.300 29.591 0.709 1 1 250 . 19 1 1 A 52 52 ARG N N 22 130.200 125.959 4.241 1 1 251 . 19 1 1 A 53 53 SER H H 23 8.720 8.312 0.408 1 1 252 . 19 1 1 A 53 53 SER HA H 23 4.360 4.647 -0.287 1 1 255 . 19 1 1 A 53 53 SER C C 23 176.000 174.663 1.337 1 1 256 . 19 1 1 A 53 53 SER CA C 23 59.900 59.464 0.436 1 1 257 . 19 1 1 A 53 53 SER CB C 23 62.900 64.796 -1.896 1 1 258 . 19 1 1 A 53 53 SER N N 23 116.800 112.497 4.303 1 1 259 . 19 1 1 A 54 54 CYS H H 24 9.290 7.968 1.322 1 1 260 . 19 1 1 A 54 54 CYS C C 24 177.200 176.233 0.967 1 1 261 . 19 1 1 A 54 54 CYS N N 24 121.000 116.751 4.249 1 1 262 . 19 1 1 A 55 55 GLY H H 25 7.630 7.793 -0.163 1 1 263 . 19 1 1 A 55 55 GLY HA2 H 25 3.810 3.979 -0.169 1 1 264 . 19 1 1 A 55 55 GLY HA3 H 25 4.220 3.985 0.235 1 1 265 . 19 1 1 A 55 55 GLY CA C 25 46.000 45.268 0.732 1 1 266 . 19 1 1 A 55 55 GLY N N 25 111.500 110.015 1.485 1 1 267 . 19 1 1 A 56 56 GLU HA H 26 4.290 4.331 -0.041 1 1 272 . 19 1 1 A 56 56 GLU C C 26 175.000 175.657 -0.657 1 1 273 . 19 1 1 A 56 56 GLU CA C 26 57.500 57.270 0.230 1 1 274 . 19 1 1 A 56 56 GLU CB C 26 30.300 30.680 -0.380 1 1 275 . 19 1 1 A 57 57 PHE H H 27 8.610 8.852 -0.242 1 1 276 . 19 1 1 A 57 57 PHE HA H 27 5.210 5.595 -0.385 1 1 284 . 19 1 1 A 57 57 PHE C C 27 175.000 173.841 1.159 1 1 285 . 19 1 1 A 57 57 PHE CA C 27 57.100 55.418 1.682 1 1 286 . 19 1 1 A 57 57 PHE CB C 27 40.800 41.611 -0.811 1 1 292 . 19 1 1 A 57 57 PHE N N 27 124.500 121.650 2.850 1 1 293 . 19 1 1 A 58 58 ILE H H 28 8.730 9.499 -0.769 1 1 294 . 19 1 1 A 58 58 ILE HA H 28 4.300 4.551 -0.251 1 1 304 . 19 1 1 A 58 58 ILE C C 28 174.600 174.691 -0.091 1 1 305 . 19 1 1 A 58 58 ILE CA C 28 59.700 60.121 -0.421 1 1 306 . 19 1 1 A 58 58 ILE CB C 28 41.700 39.152 2.548 1 1 310 . 19 1 1 A 58 58 ILE N N 28 126.100 125.908 0.192 1 1 311 . 19 1 1 A 59 59 GLU H H 29 8.640 8.805 -0.165 1 1 312 . 19 1 1 A 59 59 GLU HA H 29 4.290 4.781 -0.491 1 1 317 . 19 1 1 A 59 59 GLU C C 29 175.600 175.241 0.359 1 1 318 . 19 1 1 A 59 59 GLU CA C 29 56.400 55.481 0.919 1 1 319 . 19 1 1 A 59 59 GLU CB C 29 30.300 30.503 -0.203 1 1 321 . 19 1 1 A 59 59 GLU N N 29 127.100 128.005 -0.905 1 1 322 . 19 1 1 A 60 60 MET H H 30 8.410 8.937 -0.527 1 1 323 . 19 1 1 A 60 60 MET HA H 30 4.860 5.601 -0.741 1 1 331 . 19 1 1 A 60 60 MET C C 30 175.200 175.489 -0.289 1 1 332 . 19 1 1 A 60 60 MET CA C 30 55.300 53.755 1.545 1 1 333 . 19 1 1 A 60 60 MET CB C 30 35.300 33.672 1.628 1 1 336 . 19 1 1 A 60 60 MET N N 30 123.800 126.980 -3.180 1 1 337 . 19 1 1 A 61 61 LYS H H 31 9.180 9.094 0.086 1 1 338 . 19 1 1 A 61 61 LYS HA H 31 4.650 4.807 -0.157 1 1 347 . 19 1 1 A 61 61 LYS C C 31 174.300 176.094 -1.794 1 1 348 . 19 1 1 A 61 61 LYS CA C 31 55.200 55.056 0.144 1 1 349 . 19 1 1 A 61 61 LYS CB C 31 34.400 34.196 0.204 1 1 353 . 19 1 1 A 61 61 LYS N N 31 122.600 125.297 -2.697 1 1 354 . 19 1 1 A 62 62 ALA H H 32 8.350 8.746 -0.396 1 1 355 . 19 1 1 A 62 62 ALA HA H 32 4.210 4.581 -0.371 1 1 359 . 19 1 1 A 62 62 ALA C C 32 176.000 176.854 -0.854 1 1 360 . 19 1 1 A 62 62 ALA CA C 32 50.900 51.592 -0.692 1 1 361 . 19 1 1 A 62 62 ALA CB C 32 21.100 19.339 1.761 1 1 362 . 19 1 1 A 62 62 ALA N N 32 127.200 127.346 -0.146 1 1 363 . 19 1 1 A 63 63 LEU H H 33 9.180 8.997 0.183 1 1 364 . 19 1 1 A 63 63 LEU HA H 33 4.610 4.904 -0.294 1 1 374 . 19 1 1 A 63 63 LEU C C 33 175.000 175.341 -0.341 1 1 375 . 19 1 1 A 63 63 LEU CA C 33 52.800 53.322 -0.522 1 1 376 . 19 1 1 A 63 63 LEU CB C 33 44.200 44.721 -0.521 1 1 380 . 19 1 1 A 63 63 LEU N N 33 125.100 123.344 1.756 1 1 381 . 19 1 1 A 64 64 CYS H H 34 8.050 8.161 -0.111 1 1 382 . 19 1 1 A 64 64 CYS HA H 34 4.370 4.473 -0.103 1 1 385 . 19 1 1 A 64 64 CYS CA C 34 56.500 57.067 -0.567 1 1 386 . 19 1 1 A 64 64 CYS CB C 34 31.500 28.406 3.094 1 1 387 . 19 1 1 A 64 64 CYS N N 34 123.400 120.721 2.679 1 1 388 . 19 1 1 A 65 65 PRO HA H 35 4.240 3.965 0.275 1 1 395 . 19 1 1 A 65 65 PRO C C 35 175.500 177.629 -2.129 1 1 396 . 19 1 1 A 65 65 PRO CA C 35 63.800 64.967 -1.167 1 1 397 . 19 1 1 A 65 65 PRO CB C 35 32.000 31.586 0.414 1 1 400 . 19 1 1 A 66 66 ASP H H 36 8.790 8.187 0.603 1 1 401 . 19 1 1 A 66 66 ASP HA H 36 4.520 4.226 0.294 1 1 404 . 19 1 1 A 66 66 ASP C C 36 176.600 178.030 -1.430 1 1 405 . 19 1 1 A 66 66 ASP CA C 36 56.300 57.068 -0.768 1 1 406 . 19 1 1 A 66 66 ASP CB C 36 40.800 40.279 0.521 1 1 407 . 19 1 1 A 66 66 ASP N N 36 121.700 115.996 5.704 1 1 408 . 19 1 1 A 67 67 CYS H H 37 7.750 7.753 -0.003 1 1 409 . 19 1 1 A 67 67 CYS HA H 37 4.900 4.324 0.576 1 1 412 . 19 1 1 A 67 67 CYS C C 37 175.800 175.135 0.665 1 1 413 . 19 1 1 A 67 67 CYS CA C 37 58.200 60.258 -2.058 1 1 414 . 19 1 1 A 67 67 CYS CB C 37 32.800 28.200 4.600 1 1 415 . 19 1 1 A 67 67 CYS N N 37 116.000 117.035 -1.035 1 1 416 . 19 1 1 A 68 68 HIS H H 38 7.930 7.578 0.352 1 1 417 . 19 1 1 A 68 68 HIS HA H 38 4.490 4.702 -0.212 1 1 421 . 19 1 1 A 68 68 HIS C C 38 172.900 174.267 -1.367 1 1 422 . 19 1 1 A 68 68 HIS CA C 38 57.600 57.188 0.412 1 1 423 . 19 1 1 A 68 68 HIS CB C 38 26.600 26.622 -0.022 1 1 425 . 19 1 1 A 68 68 HIS N N 38 118.100 115.092 3.008 1 1 426 . 19 1 1 A 69 69 GLN H H 39 7.650 7.894 -0.244 1 1 427 . 19 1 1 A 69 69 GLN HA H 39 4.830 4.499 0.331 1 1 434 . 19 1 1 A 69 69 GLN CA C 39 53.600 54.105 -0.505 1 1 435 . 19 1 1 A 69 69 GLN CB C 39 28.500 28.034 0.466 1 1 438 . 19 1 1 A 69 69 GLN N N 39 116.700 118.831 -2.131 1 1 440 . 19 1 1 A 70 70 PRO HA H 40 4.680 4.467 0.213 1 1 447 . 19 1 1 A 70 70 PRO C C 40 176.700 177.170 -0.470 1 1 448 . 19 1 1 A 70 70 PRO CA C 40 63.900 63.255 0.645 1 1 449 . 19 1 1 A 70 70 PRO CB C 40 32.200 32.095 0.105 1 1 452 . 19 1 1 A 71 71 LEU H H 41 8.240 8.335 -0.095 1 1 453 . 19 1 1 A 71 71 LEU HA H 41 4.550 4.588 -0.038 1 1 463 . 19 1 1 A 71 71 LEU C C 41 177.700 176.550 1.150 1 1 464 . 19 1 1 A 71 71 LEU CA C 41 54.600 54.247 0.353 1 1 465 . 19 1 1 A 71 71 LEU CB C 41 43.500 42.840 0.660 1 1 469 . 19 1 1 A 71 71 LEU N N 41 124.600 122.980 1.620 1 1 470 . 19 1 1 A 72 72 GLN H H 42 9.240 9.167 0.073 1 1 471 . 19 1 1 A 72 72 GLN HA H 42 4.540 4.629 -0.089 1 1 478 . 19 1 1 A 72 72 GLN C C 42 175.000 174.852 0.148 1 1 479 . 19 1 1 A 72 72 GLN CA C 42 55.600 55.557 0.043 1 1 480 . 19 1 1 A 72 72 GLN CB C 42 29.700 29.398 0.302 1 1 483 . 19 1 1 A 72 72 GLN N N 42 122.000 122.205 -0.205 1 1 485 . 19 1 1 A 73 73 VAL H H 43 8.570 8.647 -0.077 1 1 486 . 19 1 1 A 73 73 VAL HA H 43 4.310 4.282 0.028 1 1 494 . 19 1 1 A 73 73 VAL C C 43 175.700 175.363 0.337 1 1 495 . 19 1 1 A 73 73 VAL CA C 43 62.300 62.960 -0.660 1 1 496 . 19 1 1 A 73 73 VAL CB C 43 32.100 31.613 0.487 1 1 499 . 19 1 1 A 73 73 VAL N N 43 126.600 127.715 -1.115 1 1 500 . 19 1 1 A 74 74 LEU H H 44 9.010 9.402 -0.392 1 1 501 . 19 1 1 A 74 74 LEU HA H 44 4.540 4.756 -0.216 1 1 511 . 19 1 1 A 74 74 LEU C C 44 175.700 175.022 0.678 1 1 512 . 19 1 1 A 74 74 LEU CA C 44 53.600 54.241 -0.641 1 1 513 . 19 1 1 A 74 74 LEU CB C 44 42.600 40.727 1.873 1 1 517 . 19 1 1 A 74 74 LEU N N 44 130.500 129.213 1.287 1 1 518 . 19 1 1 A 75 75 LYS H H 45 8.480 8.434 0.046 1 1 519 . 19 1 1 A 75 75 LYS HA H 45 4.880 4.901 -0.021 1 1 528 . 19 1 1 A 75 75 LYS C C 45 175.700 175.804 -0.104 1 1 529 . 19 1 1 A 75 75 LYS CA C 45 55.800 55.087 0.713 1 1 530 . 19 1 1 A 75 75 LYS CB C 45 33.800 33.765 0.035 1 1 534 . 19 1 1 A 75 75 LYS N N 45 124.100 126.297 -2.197 1 1 535 . 19 1 1 A 76 76 ALA H H 46 8.250 8.760 -0.510 1 1 536 . 19 1 1 A 76 76 ALA HA H 46 4.560 4.555 0.005 1 1 540 . 19 1 1 A 76 76 ALA CA C 46 52.100 50.013 2.087 1 1 541 . 19 1 1 A 76 76 ALA CB C 46 20.900 20.790 0.110 1 1 542 . 19 1 1 A 76 76 ALA N N 46 126.600 129.769 -3.169 1 1 543 . 19 1 1 A 77 77 CYS HA H 47 4.140 4.483 -0.343 1 1 546 . 19 1 1 A 77 77 CYS CA C 47 59.900 60.000 -0.100 1 1 547 . 19 1 1 A 77 77 CYS CB C 47 25.900 27.002 -1.102 1 1 548 . 19 1 1 A 78 78 GLY HA2 H 48 3.720 4.016 -0.296 1 1 549 . 19 1 1 A 78 78 GLY HA3 H 48 4.110 4.018 0.092 1 1 550 . 19 1 1 A 78 78 GLY C C 48 173.300 174.426 -1.126 1 1 551 . 19 1 1 A 78 78 GLY CA C 48 45.600 45.453 0.147 1 1 552 . 19 1 1 A 79 79 ALA H H 49 7.830 7.669 0.161 1 1 553 . 19 1 1 A 79 79 ALA HA H 49 4.660 4.799 -0.139 1 1 557 . 19 1 1 A 79 79 ALA C C 49 176.200 175.683 0.517 1 1 558 . 19 1 1 A 79 79 ALA CA C 49 51.300 50.784 0.516 1 1 559 . 19 1 1 A 79 79 ALA CB C 49 21.400 21.794 -0.394 1 1 560 . 19 1 1 A 79 79 ALA N N 49 124.100 123.054 1.046 1 1 561 . 19 1 1 A 80 80 VAL H H 50 8.090 8.724 -0.634 1 1 562 . 19 1 1 A 80 80 VAL HA H 50 4.630 5.362 -0.732 1 1 570 . 19 1 1 A 80 80 VAL C C 50 174.300 173.167 1.133 1 1 571 . 19 1 1 A 80 80 VAL CA C 50 61.500 59.575 1.925 1 1 572 . 19 1 1 A 80 80 VAL CB C 50 34.200 35.584 -1.384 1 1 575 . 19 1 1 A 80 80 VAL N N 50 119.800 118.240 1.560 1 1 576 . 19 1 1 A 81 81 ASP H H 51 8.550 9.149 -0.599 1 1 577 . 19 1 1 A 81 81 ASP HA H 51 5.080 5.150 -0.070 1 1 580 . 19 1 1 A 81 81 ASP C C 51 173.600 173.674 -0.074 1 1 581 . 19 1 1 A 81 81 ASP CA C 51 52.900 52.520 0.380 1 1 582 . 19 1 1 A 81 81 ASP CB C 51 45.500 45.097 0.403 1 1 583 . 19 1 1 A 81 81 ASP N N 51 125.500 126.417 -0.917 1 1 584 . 19 1 1 A 82 82 TYR H H 52 8.970 8.534 0.436 1 1 585 . 19 1 1 A 82 82 TYR HA H 52 5.140 5.225 -0.085 1 1 592 . 19 1 1 A 82 82 TYR C C 52 174.600 174.269 0.331 1 1 593 . 19 1 1 A 82 82 TYR CA C 52 57.400 56.613 0.787 1 1 594 . 19 1 1 A 82 82 TYR CB C 52 41.200 40.602 0.598 1 1 599 . 19 1 1 A 82 82 TYR N N 52 118.700 120.080 -1.380 1 1 600 . 19 1 1 A 83 83 PHE H H 53 9.210 9.251 -0.041 1 1 601 . 19 1 1 A 83 83 PHE HA H 53 5.080 5.295 -0.215 1 1 609 . 19 1 1 A 83 83 PHE C C 53 173.200 173.840 -0.640 1 1 610 . 19 1 1 A 83 83 PHE CA C 53 56.600 56.432 0.168 1 1 611 . 19 1 1 A 83 83 PHE CB C 53 44.400 41.821 2.579 1 1 617 . 19 1 1 A 83 83 PHE N N 53 123.300 124.818 -1.518 1 1 618 . 19 1 1 A 84 84 CYS H H 54 9.130 9.145 -0.015 1 1 619 . 19 1 1 A 84 84 CYS HA H 54 4.820 4.619 0.201 1 1 622 . 19 1 1 A 84 84 CYS C C 54 175.900 173.235 2.665 1 1 623 . 19 1 1 A 84 84 CYS CA C 54 58.300 57.476 0.824 1 1 624 . 19 1 1 A 84 84 CYS CB C 54 29.700 27.253 2.447 1 1 625 . 19 1 1 A 84 84 CYS N N 54 131.000 127.140 3.860 1 1 626 . 19 1 1 A 85 85 GLN H H 55 9.500 8.633 0.867 1 1 627 . 19 1 1 A 85 85 GLN HA H 55 4.200 3.963 0.237 1 1 634 . 19 1 1 A 85 85 GLN C C 55 174.700 175.000 -0.300 1 1 635 . 19 1 1 A 85 85 GLN CA C 55 56.700 55.218 1.482 1 1 636 . 19 1 1 A 85 85 GLN CB C 55 29.000 28.211 0.789 1 1 639 . 19 1 1 A 85 85 GLN N N 55 129.000 128.060 0.940 1 1 641 . 19 1 1 A 86 86 HIS H H 56 8.880 8.135 0.745 1 1 642 . 19 1 1 A 86 86 HIS HA H 56 4.600 4.701 -0.101 1 1 646 . 19 1 1 A 86 86 HIS C C 56 175.000 175.473 -0.473 1 1 647 . 19 1 1 A 86 86 HIS CA C 56 55.300 56.437 -1.137 1 1 648 . 19 1 1 A 86 86 HIS CB C 56 30.300 32.315 -2.015 1 1 650 . 19 1 1 A 86 86 HIS N N 56 122.500 124.773 -2.273 1 1 651 . 19 1 1 A 87 87 GLY H H 57 7.290 7.172 0.118 1 1 652 . 19 1 1 A 87 87 GLY HA2 H 57 3.480 3.774 -0.294 1 1 653 . 19 1 1 A 87 87 GLY HA3 H 57 4.170 3.852 0.318 1 1 654 . 19 1 1 A 87 87 GLY C C 57 175.800 174.195 1.605 1 1 655 . 19 1 1 A 87 87 GLY CA C 57 45.100 45.023 0.077 1 1 656 . 19 1 1 A 87 87 GLY N N 57 105.800 106.552 -0.752 1 1 657 . 19 1 1 A 88 88 HIS H H 58 7.490 7.655 -0.165 1 1 658 . 19 1 1 A 88 88 HIS HA H 58 4.680 4.685 -0.005 1 1 663 . 19 1 1 A 88 88 HIS C C 58 174.200 175.822 -1.622 1 1 664 . 19 1 1 A 88 88 HIS CA C 58 59.900 56.317 3.583 1 1 665 . 19 1 1 A 88 88 HIS CB C 58 30.100 32.051 -1.951 1 1 668 . 19 1 1 A 88 88 HIS N N 58 116.400 116.809 -0.409 1 1 669 . 19 1 1 A 89 89 GLY H H 59 7.610 7.352 0.258 1 1 670 . 19 1 1 A 89 89 GLY HA2 H 59 3.000 4.071 -1.071 1 1 671 . 19 1 1 A 89 89 GLY HA3 H 59 3.770 4.114 -0.344 1 1 672 . 19 1 1 A 89 89 GLY C C 59 173.100 173.548 -0.448 1 1 673 . 19 1 1 A 89 89 GLY CA C 59 45.700 45.603 0.097 1 1 674 . 19 1 1 A 89 89 GLY N N 59 108.000 107.328 0.672 1 1 675 . 19 1 1 A 90 90 LEU H H 60 8.430 8.667 -0.237 1 1 676 . 19 1 1 A 90 90 LEU HA H 60 4.720 4.706 0.014 1 1 686 . 19 1 1 A 90 90 LEU C C 60 176.900 176.041 0.859 1 1 687 . 19 1 1 A 90 90 LEU CA C 60 55.900 55.048 0.852 1 1 688 . 19 1 1 A 90 90 LEU CB C 60 42.400 42.123 0.277 1 1 692 . 19 1 1 A 90 90 LEU N N 60 124.400 123.276 1.124 1 1 693 . 19 1 1 A 91 91 ILE H H 61 8.750 8.979 -0.229 1 1 694 . 19 1 1 A 91 91 ILE HA H 61 4.300 4.439 -0.139 1 1 704 . 19 1 1 A 91 91 ILE C C 61 175.700 175.625 0.075 1 1 705 . 19 1 1 A 91 91 ILE CA C 61 57.300 60.363 -3.063 1 1 706 . 19 1 1 A 91 91 ILE CB C 61 37.900 39.043 -1.143 1 1 710 . 19 1 1 A 91 91 ILE N N 61 128.400 126.184 2.216 1 1 711 . 19 1 1 A 92 92 SER H H 62 8.460 8.724 -0.264 1 1 712 . 19 1 1 A 92 92 SER HA H 62 4.450 4.360 0.090 1 1 715 . 19 1 1 A 92 92 SER C C 62 176.500 176.474 0.026 1 1 716 . 19 1 1 A 92 92 SER CA C 62 58.600 58.748 -0.148 1 1 717 . 19 1 1 A 92 92 SER CB C 62 63.700 63.916 -0.216 1 1 718 . 19 1 1 A 92 92 SER N N 62 121.700 123.246 -1.546 1 1 719 . 19 1 1 A 93 93 LYS H H 63 9.040 9.196 -0.156 1 1 720 . 19 1 1 A 93 93 LYS HA H 63 3.880 4.249 -0.369 1 1 729 . 19 1 1 A 93 93 LYS C C 63 178.100 177.476 0.624 1 1 730 . 19 1 1 A 93 93 LYS CA C 63 60.400 58.140 2.260 1 1 731 . 19 1 1 A 93 93 LYS CB C 63 32.300 32.280 0.020 1 1 735 . 19 1 1 A 93 93 LYS N N 63 126.700 129.667 -2.967 1 1 736 . 19 1 1 A 94 94 LYS H H 64 8.040 7.841 0.199 1 1 737 . 19 1 1 A 94 94 LYS HA H 64 4.220 4.376 -0.156 1 1 746 . 19 1 1 A 94 94 LYS C C 64 176.900 177.437 -0.537 1 1 747 . 19 1 1 A 94 94 LYS CA C 64 57.900 56.653 1.247 1 1 748 . 19 1 1 A 94 94 LYS CB C 64 32.400 32.531 -0.131 1 1 752 . 19 1 1 A 94 94 LYS N N 64 114.800 118.016 -3.216 1 1 753 . 19 1 1 A 95 95 ARG H H 65 7.990 7.894 0.096 1 1 754 . 19 1 1 A 95 95 ARG HA H 65 4.350 4.375 -0.025 1 1 761 . 19 1 1 A 95 95 ARG C C 65 176.100 175.867 0.233 1 1 762 . 19 1 1 A 95 95 ARG CA C 65 56.000 55.391 0.609 1 1 763 . 19 1 1 A 95 95 ARG CB C 65 32.400 31.724 0.676 1 1 766 . 19 1 1 A 95 95 ARG N N 65 116.500 117.119 -0.619 1 1 767 . 19 1 1 A 96 96 VAL H H 66 6.820 6.880 -0.060 1 1 768 . 19 1 1 A 96 96 VAL HA H 66 2.850 3.674 -0.824 1 1 776 . 19 1 1 A 96 96 VAL C C 66 174.400 174.821 -0.421 1 1 777 . 19 1 1 A 96 96 VAL CA C 66 65.200 62.471 2.729 1 1 778 . 19 1 1 A 96 96 VAL CB C 66 32.300 32.312 -0.012 1 1 781 . 19 1 1 A 96 96 VAL N N 66 120.000 121.451 -1.451 1 1 782 . 19 1 1 A 97 97 GLU H H 67 7.290 8.543 -1.253 1 1 783 . 19 1 1 A 97 97 GLU HA H 67 4.380 4.433 -0.053 1 1 788 . 19 1 1 A 97 97 GLU C C 67 173.800 174.850 -1.050 1 1 789 . 19 1 1 A 97 97 GLU CA C 67 54.500 54.704 -0.204 1 1 790 . 19 1 1 A 97 97 GLU CB C 67 30.700 30.363 0.337 1 1 792 . 19 1 1 A 97 97 GLU N N 67 126.200 127.468 -1.268 1 1 793 . 19 1 1 A 98 98 PHE H H 68 8.350 8.842 -0.492 1 1 794 . 19 1 1 A 98 98 PHE HA H 68 5.400 5.315 0.085 1 1 802 . 19 1 1 A 98 98 PHE C C 68 176.200 176.148 0.052 1 1 803 . 19 1 1 A 98 98 PHE CA C 68 57.800 57.038 0.762 1 1 804 . 19 1 1 A 98 98 PHE CB C 68 41.100 39.329 1.771 1 1 810 . 19 1 1 A 98 98 PHE N N 68 124.500 126.964 -2.464 1 1 811 . 19 1 1 A 99 99 VAL H H 69 8.800 8.839 -0.039 1 1 812 . 19 1 1 A 99 99 VAL HA H 69 4.720 4.970 -0.250 1 1 820 . 19 1 1 A 99 99 VAL C C 69 175.100 174.908 0.192 1 1 821 . 19 1 1 A 99 99 VAL CA C 69 58.900 59.908 -1.008 1 1 822 . 19 1 1 A 99 99 VAL CB C 69 35.700 34.084 1.616 1 1 825 . 19 1 1 A 99 99 VAL N N 69 115.600 118.880 -3.280 1 1 826 . 19 1 1 A 100 100 LEU H H 70 8.510 8.641 -0.131 1 1 827 . 19 1 1 A 100 100 LEU HA H 70 4.460 4.870 -0.410 1 1 837 . 19 1 1 A 100 100 LEU C C 70 176.500 176.743 -0.243 1 1 838 . 19 1 1 A 100 100 LEU CA C 70 55.800 53.909 1.891 1 1 839 . 19 1 1 A 100 100 LEU CB C 70 41.800 42.678 -0.878 1 1 843 . 19 1 1 A 100 100 LEU N N 70 122.100 123.476 -1.376 1 1 12 . 20 1 1 A 32 32 GLU H H 2 8.370 7.765 0.605 1 1 13 . 20 1 1 A 32 32 GLU HA H 2 4.280 4.281 -0.001 1 1 18 . 20 1 1 A 32 32 GLU C C 2 175.100 176.220 -1.120 1 1 19 . 20 1 1 A 32 32 GLU CA C 2 56.100 56.453 -0.353 1 1 20 . 20 1 1 A 32 32 GLU CB C 2 30.700 30.139 0.561 1 1 22 . 20 1 1 A 32 32 GLU N N 2 122.200 119.883 2.317 1 1 23 . 20 1 1 A 33 33 LEU H H 3 8.530 8.439 0.091 1 1 24 . 20 1 1 A 33 33 LEU HA H 3 4.600 4.125 0.475 1 1 34 . 20 1 1 A 33 33 LEU C C 3 175.700 176.692 -0.992 1 1 35 . 20 1 1 A 33 33 LEU CA C 3 53.700 54.913 -1.213 1 1 36 . 20 1 1 A 33 33 LEU CB C 3 44.800 42.148 2.652 1 1 40 . 20 1 1 A 33 33 LEU N N 3 123.500 124.191 -0.691 1 1 41 . 20 1 1 A 34 34 HIS H H 4 8.420 8.744 -0.324 1 1 42 . 20 1 1 A 34 34 HIS HA H 4 4.820 4.927 -0.107 1 1 46 . 20 1 1 A 34 34 HIS C C 4 173.500 175.443 -1.943 1 1 47 . 20 1 1 A 34 34 HIS CA C 4 55.300 54.826 0.474 1 1 48 . 20 1 1 A 34 34 HIS CB C 4 32.300 32.115 0.185 1 1 50 . 20 1 1 A 34 34 HIS N N 4 119.600 121.321 -1.721 1 1 51 . 20 1 1 A 35 35 CYS H H 5 9.320 8.860 0.460 1 1 52 . 20 1 1 A 35 35 CYS HA H 5 4.310 4.566 -0.256 1 1 55 . 20 1 1 A 35 35 CYS CA C 5 57.300 58.302 -1.002 1 1 56 . 20 1 1 A 35 35 CYS CB C 5 31.900 26.882 5.018 1 1 57 . 20 1 1 A 35 35 CYS N N 5 125.600 122.215 3.385 1 1 58 . 20 1 1 A 36 36 PRO HA H 6 4.460 4.532 -0.072 1 1 65 . 20 1 1 A 36 36 PRO C C 6 177.000 177.075 -0.075 1 1 66 . 20 1 1 A 36 36 PRO CA C 6 64.200 64.002 0.198 1 1 67 . 20 1 1 A 36 36 PRO CB C 6 32.300 31.657 0.643 1 1 70 . 20 1 1 A 37 37 GLN H H 7 9.280 8.046 1.234 1 1 71 . 20 1 1 A 37 37 GLN HA H 7 4.510 4.517 -0.007 1 1 78 . 20 1 1 A 37 37 GLN C C 7 177.600 175.969 1.631 1 1 79 . 20 1 1 A 37 37 GLN CA C 7 57.400 56.627 0.773 1 1 80 . 20 1 1 A 37 37 GLN CB C 7 29.900 30.846 -0.946 1 1 83 . 20 1 1 A 37 37 GLN N N 7 119.800 115.618 4.182 1 1 85 . 20 1 1 A 38 38 CYS H H 8 8.770 7.646 1.124 1 1 86 . 20 1 1 A 38 38 CYS HA H 8 5.040 4.454 0.586 1 1 89 . 20 1 1 A 38 38 CYS C C 8 176.400 174.952 1.448 1 1 90 . 20 1 1 A 38 38 CYS CA C 8 59.200 58.552 0.648 1 1 91 . 20 1 1 A 38 38 CYS CB C 8 32.800 26.756 6.044 1 1 92 . 20 1 1 A 38 38 CYS N N 8 119.800 116.031 3.769 1 1 93 . 20 1 1 A 39 39 GLN H H 9 8.210 8.061 0.149 1 1 94 . 20 1 1 A 39 39 GLN HA H 9 4.170 4.153 0.017 1 1 101 . 20 1 1 A 39 39 GLN C C 9 174.700 175.800 -1.100 1 1 102 . 20 1 1 A 39 39 GLN CA C 9 59.100 56.685 2.415 1 1 103 . 20 1 1 A 39 39 GLN CB C 9 26.100 29.123 -3.023 1 1 106 . 20 1 1 A 39 39 GLN N N 9 116.200 122.673 -6.473 1 1 108 . 20 1 1 A 40 40 HIS H H 10 8.670 8.687 -0.017 1 1 109 . 20 1 1 A 40 40 HIS HA H 10 4.540 4.657 -0.117 1 1 113 . 20 1 1 A 40 40 HIS C C 10 175.200 173.166 2.034 1 1 114 . 20 1 1 A 40 40 HIS CA C 10 58.000 56.995 1.005 1 1 115 . 20 1 1 A 40 40 HIS CB C 10 31.200 31.252 -0.052 1 1 117 . 20 1 1 A 40 40 HIS N N 10 123.200 123.032 0.168 1 1 118 . 20 1 1 A 41 41 VAL H H 11 8.180 7.274 0.906 1 1 119 . 20 1 1 A 41 41 VAL HA H 11 3.880 4.658 -0.778 1 1 127 . 20 1 1 A 41 41 VAL C C 11 176.300 174.433 1.867 1 1 128 . 20 1 1 A 41 41 VAL CA C 11 64.100 60.709 3.391 1 1 129 . 20 1 1 A 41 41 VAL CB C 11 32.100 35.538 -3.438 1 1 132 . 20 1 1 A 41 41 VAL N N 11 123.400 115.767 7.633 1 1 133 . 20 1 1 A 42 42 LEU H H 12 8.340 9.015 -0.675 1 1 134 . 20 1 1 A 42 42 LEU HA H 12 4.480 4.885 -0.405 1 1 144 . 20 1 1 A 42 42 LEU C C 12 176.700 174.345 2.355 1 1 145 . 20 1 1 A 42 42 LEU CA C 12 54.300 53.672 0.628 1 1 146 . 20 1 1 A 42 42 LEU CB C 12 43.800 42.467 1.333 1 1 150 . 20 1 1 A 42 42 LEU N N 12 126.600 127.464 -0.864 1 1 151 . 20 1 1 A 43 43 ASP H H 13 8.660 8.851 -0.191 1 1 152 . 20 1 1 A 43 43 ASP HA H 13 4.910 4.996 -0.086 1 1 155 . 20 1 1 A 43 43 ASP C C 13 175.700 174.572 1.128 1 1 156 . 20 1 1 A 43 43 ASP CA C 13 53.800 52.445 1.355 1 1 157 . 20 1 1 A 43 43 ASP CB C 13 42.400 42.202 0.198 1 1 158 . 20 1 1 A 43 43 ASP N N 13 121.800 125.668 -3.868 1 1 159 . 20 1 1 A 44 44 GLN H H 14 8.740 8.829 -0.089 1 1 160 . 20 1 1 A 44 44 GLN HA H 14 4.800 4.182 0.618 1 1 167 . 20 1 1 A 44 44 GLN C C 14 175.000 176.210 -1.210 1 1 168 . 20 1 1 A 44 44 GLN CA C 14 55.700 55.935 -0.235 1 1 169 . 20 1 1 A 44 44 GLN CB C 14 30.600 28.807 1.793 1 1 172 . 20 1 1 A 44 44 GLN N N 14 122.600 125.796 -3.196 1 1 174 . 20 1 1 A 45 45 ASP H H 15 8.460 8.992 -0.532 1 1 175 . 20 1 1 A 45 45 ASP HA H 15 4.640 4.277 0.363 1 1 178 . 20 1 1 A 45 45 ASP CA C 15 54.000 57.618 -3.618 1 1 179 . 20 1 1 A 45 45 ASP CB C 15 42.800 41.467 1.333 1 1 180 . 20 1 1 A 45 45 ASP N N 15 122.800 126.673 -3.873 1 1 181 . 20 1 1 A 46 46 ASN HA H 16 4.330 4.910 -0.580 1 1 186 . 20 1 1 A 46 46 ASN CA C 16 54.400 53.960 0.440 1 1 187 . 20 1 1 A 46 46 ASN CB C 16 38.500 39.878 -1.378 1 1 189 . 20 1 1 A 47 47 GLY H H 17 8.360 8.031 0.329 1 1 190 . 20 1 1 A 47 47 GLY HA2 H 17 2.960 4.261 -1.301 1 1 191 . 20 1 1 A 47 47 GLY HA3 H 17 3.270 4.350 -1.080 1 1 192 . 20 1 1 A 47 47 GLY C C 17 173.500 174.038 -0.538 1 1 193 . 20 1 1 A 47 47 GLY CA C 17 45.500 45.688 -0.188 1 1 194 . 20 1 1 A 47 47 GLY N N 17 106.800 106.595 0.205 1 1 195 . 20 1 1 A 48 48 HIS H H 18 7.940 7.824 0.116 1 1 196 . 20 1 1 A 48 48 HIS HA H 18 5.050 4.632 0.418 1 1 201 . 20 1 1 A 48 48 HIS C C 18 173.400 174.021 -0.621 1 1 202 . 20 1 1 A 48 48 HIS CA C 18 54.700 56.423 -1.723 1 1 203 . 20 1 1 A 48 48 HIS CB C 18 32.400 30.600 1.800 1 1 205 . 20 1 1 A 48 48 HIS N N 18 119.100 120.791 -1.691 1 1 206 . 20 1 1 A 49 49 ALA H H 19 8.940 8.209 0.731 1 1 207 . 20 1 1 A 49 49 ALA HA H 19 5.180 4.918 0.262 1 1 211 . 20 1 1 A 49 49 ALA C C 19 175.300 175.546 -0.246 1 1 212 . 20 1 1 A 49 49 ALA CA C 19 50.600 50.187 0.413 1 1 213 . 20 1 1 A 49 49 ALA CB C 19 22.200 20.705 1.495 1 1 214 . 20 1 1 A 49 49 ALA N N 19 124.700 128.856 -4.156 1 1 215 . 20 1 1 A 50 50 ARG H H 20 8.540 8.961 -0.421 1 1 216 . 20 1 1 A 50 50 ARG HA H 20 5.180 4.827 0.353 1 1 223 . 20 1 1 A 50 50 ARG C C 20 174.400 174.982 -0.582 1 1 224 . 20 1 1 A 50 50 ARG CA C 20 54.200 54.365 -0.165 1 1 225 . 20 1 1 A 50 50 ARG CB C 20 34.200 33.009 1.191 1 1 228 . 20 1 1 A 50 50 ARG N N 20 120.000 122.324 -2.324 1 1 229 . 20 1 1 A 51 51 CYS H H 21 8.940 8.634 0.306 1 1 230 . 20 1 1 A 51 51 CYS HA H 21 4.660 4.641 0.019 1 1 233 . 20 1 1 A 51 51 CYS C C 21 178.000 174.351 3.649 1 1 234 . 20 1 1 A 51 51 CYS CA C 21 59.100 57.297 1.803 1 1 235 . 20 1 1 A 51 51 CYS CB C 21 31.700 26.490 5.210 1 1 236 . 20 1 1 A 51 51 CYS N N 21 127.700 126.384 1.316 1 1 237 . 20 1 1 A 52 52 ARG H H 22 9.320 8.352 0.968 1 1 238 . 20 1 1 A 52 52 ARG HA H 22 4.130 3.891 0.239 1 1 245 . 20 1 1 A 52 52 ARG C C 22 176.400 176.700 -0.300 1 1 246 . 20 1 1 A 52 52 ARG CA C 22 57.900 58.144 -0.244 1 1 247 . 20 1 1 A 52 52 ARG CB C 22 30.300 29.806 0.494 1 1 250 . 20 1 1 A 52 52 ARG N N 22 130.200 127.179 3.021 1 1 251 . 20 1 1 A 53 53 SER H H 23 8.720 8.974 -0.254 1 1 252 . 20 1 1 A 53 53 SER HA H 23 4.360 4.490 -0.130 1 1 255 . 20 1 1 A 53 53 SER C C 23 176.000 174.873 1.127 1 1 256 . 20 1 1 A 53 53 SER CA C 23 59.900 59.952 -0.052 1 1 257 . 20 1 1 A 53 53 SER CB C 23 62.900 62.903 -0.003 1 1 258 . 20 1 1 A 53 53 SER N N 23 116.800 122.568 -5.768 1 1 259 . 20 1 1 A 54 54 CYS H H 24 9.290 8.335 0.955 1 1 260 . 20 1 1 A 54 54 CYS C C 24 177.200 176.000 1.200 1 1 261 . 20 1 1 A 54 54 CYS N N 24 121.000 115.230 5.770 1 1 262 . 20 1 1 A 55 55 GLY H H 25 7.630 8.102 -0.472 1 1 263 . 20 1 1 A 55 55 GLY HA2 H 25 3.810 4.002 -0.192 1 1 264 . 20 1 1 A 55 55 GLY HA3 H 25 4.220 4.007 0.213 1 1 265 . 20 1 1 A 55 55 GLY CA C 25 46.000 46.014 -0.014 1 1 266 . 20 1 1 A 55 55 GLY N N 25 111.500 110.080 1.420 1 1 267 . 20 1 1 A 56 56 GLU HA H 26 4.290 4.263 0.027 1 1 272 . 20 1 1 A 56 56 GLU C C 26 175.000 176.792 -1.792 1 1 273 . 20 1 1 A 56 56 GLU CA C 26 57.500 57.277 0.223 1 1 274 . 20 1 1 A 56 56 GLU CB C 26 30.300 30.071 0.229 1 1 275 . 20 1 1 A 57 57 PHE H H 27 8.610 8.552 0.058 1 1 276 . 20 1 1 A 57 57 PHE HA H 27 5.210 4.794 0.416 1 1 284 . 20 1 1 A 57 57 PHE C C 27 175.000 175.268 -0.268 1 1 285 . 20 1 1 A 57 57 PHE CA C 27 57.100 56.738 0.362 1 1 286 . 20 1 1 A 57 57 PHE CB C 27 40.800 40.103 0.697 1 1 292 . 20 1 1 A 57 57 PHE N N 27 124.500 122.671 1.829 1 1 293 . 20 1 1 A 58 58 ILE H H 28 8.730 8.585 0.145 1 1 294 . 20 1 1 A 58 58 ILE HA H 28 4.300 4.579 -0.279 1 1 304 . 20 1 1 A 58 58 ILE C C 28 174.600 174.440 0.160 1 1 305 . 20 1 1 A 58 58 ILE CA C 28 59.700 60.403 -0.703 1 1 306 . 20 1 1 A 58 58 ILE CB C 28 41.700 40.661 1.039 1 1 310 . 20 1 1 A 58 58 ILE N N 28 126.100 125.205 0.895 1 1 311 . 20 1 1 A 59 59 GLU H H 29 8.640 9.157 -0.517 1 1 312 . 20 1 1 A 59 59 GLU HA H 29 4.290 4.945 -0.655 1 1 317 . 20 1 1 A 59 59 GLU C C 29 175.600 175.525 0.075 1 1 318 . 20 1 1 A 59 59 GLU CA C 29 56.400 56.609 -0.209 1 1 319 . 20 1 1 A 59 59 GLU CB C 29 30.300 30.939 -0.639 1 1 321 . 20 1 1 A 59 59 GLU N N 29 127.100 129.031 -1.931 1 1 322 . 20 1 1 A 60 60 MET H H 30 8.410 9.098 -0.688 1 1 323 . 20 1 1 A 60 60 MET HA H 30 4.860 5.509 -0.649 1 1 331 . 20 1 1 A 60 60 MET C C 30 175.200 174.619 0.581 1 1 332 . 20 1 1 A 60 60 MET CA C 30 55.300 54.458 0.842 1 1 333 . 20 1 1 A 60 60 MET CB C 30 35.300 37.040 -1.740 1 1 336 . 20 1 1 A 60 60 MET N N 30 123.800 124.096 -0.296 1 1 337 . 20 1 1 A 61 61 LYS H H 31 9.180 9.006 0.174 1 1 338 . 20 1 1 A 61 61 LYS HA H 31 4.650 4.862 -0.212 1 1 347 . 20 1 1 A 61 61 LYS C C 31 174.300 175.458 -1.158 1 1 348 . 20 1 1 A 61 61 LYS CA C 31 55.200 55.087 0.113 1 1 349 . 20 1 1 A 61 61 LYS CB C 31 34.400 33.893 0.507 1 1 353 . 20 1 1 A 61 61 LYS N N 31 122.600 123.111 -0.511 1 1 354 . 20 1 1 A 62 62 ALA H H 32 8.350 8.713 -0.363 1 1 355 . 20 1 1 A 62 62 ALA HA H 32 4.210 4.272 -0.062 1 1 359 . 20 1 1 A 62 62 ALA C C 32 176.000 176.835 -0.835 1 1 360 . 20 1 1 A 62 62 ALA CA C 32 50.900 51.488 -0.588 1 1 361 . 20 1 1 A 62 62 ALA CB C 32 21.100 18.735 2.365 1 1 362 . 20 1 1 A 62 62 ALA N N 32 127.200 128.274 -1.074 1 1 363 . 20 1 1 A 63 63 LEU H H 33 9.180 8.600 0.580 1 1 364 . 20 1 1 A 63 63 LEU HA H 33 4.610 4.855 -0.245 1 1 374 . 20 1 1 A 63 63 LEU C C 33 175.000 175.912 -0.912 1 1 375 . 20 1 1 A 63 63 LEU CA C 33 52.800 53.537 -0.737 1 1 376 . 20 1 1 A 63 63 LEU CB C 33 44.200 43.694 0.506 1 1 380 . 20 1 1 A 63 63 LEU N N 33 125.100 123.422 1.678 1 1 381 . 20 1 1 A 64 64 CYS H H 34 8.050 8.618 -0.568 1 1 382 . 20 1 1 A 64 64 CYS HA H 34 4.370 4.485 -0.115 1 1 385 . 20 1 1 A 64 64 CYS CA C 34 56.500 56.900 -0.400 1 1 386 . 20 1 1 A 64 64 CYS CB C 34 31.500 28.817 2.683 1 1 387 . 20 1 1 A 64 64 CYS N N 34 123.400 121.572 1.828 1 1 388 . 20 1 1 A 65 65 PRO HA H 35 4.240 4.279 -0.039 1 1 395 . 20 1 1 A 65 65 PRO C C 35 175.500 177.088 -1.588 1 1 396 . 20 1 1 A 65 65 PRO CA C 35 63.800 64.761 -0.961 1 1 397 . 20 1 1 A 65 65 PRO CB C 35 32.000 31.956 0.044 1 1 400 . 20 1 1 A 66 66 ASP H H 36 8.790 8.644 0.146 1 1 401 . 20 1 1 A 66 66 ASP HA H 36 4.520 4.461 0.059 1 1 404 . 20 1 1 A 66 66 ASP C C 36 176.600 175.922 0.678 1 1 405 . 20 1 1 A 66 66 ASP CA C 36 56.300 54.539 1.761 1 1 406 . 20 1 1 A 66 66 ASP CB C 36 40.800 39.859 0.941 1 1 407 . 20 1 1 A 66 66 ASP N N 36 121.700 114.903 6.797 1 1 408 . 20 1 1 A 67 67 CYS H H 37 7.750 7.872 -0.122 1 1 409 . 20 1 1 A 67 67 CYS HA H 37 4.900 4.526 0.374 1 1 412 . 20 1 1 A 67 67 CYS C C 37 175.800 175.331 0.469 1 1 413 . 20 1 1 A 67 67 CYS CA C 37 58.200 59.326 -1.126 1 1 414 . 20 1 1 A 67 67 CYS CB C 37 32.800 30.078 2.722 1 1 415 . 20 1 1 A 67 67 CYS N N 37 116.000 117.745 -1.745 1 1 416 . 20 1 1 A 68 68 HIS H H 38 7.930 8.624 -0.694 1 1 417 . 20 1 1 A 68 68 HIS HA H 38 4.490 4.117 0.373 1 1 421 . 20 1 1 A 68 68 HIS C C 38 172.900 174.165 -1.265 1 1 422 . 20 1 1 A 68 68 HIS CA C 38 57.600 57.041 0.559 1 1 423 . 20 1 1 A 68 68 HIS CB C 38 26.600 29.037 -2.437 1 1 425 . 20 1 1 A 68 68 HIS N N 38 118.100 118.806 -0.706 1 1 426 . 20 1 1 A 69 69 GLN H H 39 7.650 7.768 -0.118 1 1 427 . 20 1 1 A 69 69 GLN HA H 39 4.830 4.729 0.101 1 1 434 . 20 1 1 A 69 69 GLN CA C 39 53.600 52.666 0.934 1 1 435 . 20 1 1 A 69 69 GLN CB C 39 28.500 31.074 -2.574 1 1 438 . 20 1 1 A 69 69 GLN N N 39 116.700 120.005 -3.305 1 1 440 . 20 1 1 A 70 70 PRO HA H 40 4.680 4.692 -0.012 1 1 447 . 20 1 1 A 70 70 PRO C C 40 176.700 176.926 -0.226 1 1 448 . 20 1 1 A 70 70 PRO CA C 40 63.900 62.834 1.066 1 1 449 . 20 1 1 A 70 70 PRO CB C 40 32.200 32.106 0.094 1 1 452 . 20 1 1 A 71 71 LEU H H 41 8.240 8.570 -0.330 1 1 453 . 20 1 1 A 71 71 LEU HA H 41 4.550 4.741 -0.191 1 1 463 . 20 1 1 A 71 71 LEU C C 41 177.700 176.408 1.292 1 1 464 . 20 1 1 A 71 71 LEU CA C 41 54.600 53.978 0.622 1 1 465 . 20 1 1 A 71 71 LEU CB C 41 43.500 43.047 0.453 1 1 469 . 20 1 1 A 71 71 LEU N N 41 124.600 122.319 2.281 1 1 470 . 20 1 1 A 72 72 GLN H H 42 9.240 8.997 0.243 1 1 471 . 20 1 1 A 72 72 GLN HA H 42 4.540 4.639 -0.099 1 1 478 . 20 1 1 A 72 72 GLN C C 42 175.000 175.051 -0.051 1 1 479 . 20 1 1 A 72 72 GLN CA C 42 55.600 55.521 0.079 1 1 480 . 20 1 1 A 72 72 GLN CB C 42 29.700 29.523 0.177 1 1 483 . 20 1 1 A 72 72 GLN N N 42 122.000 122.285 -0.285 1 1 485 . 20 1 1 A 73 73 VAL H H 43 8.570 8.608 -0.038 1 1 486 . 20 1 1 A 73 73 VAL HA H 43 4.310 4.247 0.063 1 1 494 . 20 1 1 A 73 73 VAL C C 43 175.700 175.676 0.024 1 1 495 . 20 1 1 A 73 73 VAL CA C 43 62.300 62.941 -0.641 1 1 496 . 20 1 1 A 73 73 VAL CB C 43 32.100 31.632 0.468 1 1 499 . 20 1 1 A 73 73 VAL N N 43 126.600 127.623 -1.023 1 1 500 . 20 1 1 A 74 74 LEU H H 44 9.010 9.162 -0.152 1 1 501 . 20 1 1 A 74 74 LEU HA H 44 4.540 4.732 -0.192 1 1 511 . 20 1 1 A 74 74 LEU C C 44 175.700 175.139 0.561 1 1 512 . 20 1 1 A 74 74 LEU CA C 44 53.600 54.416 -0.816 1 1 513 . 20 1 1 A 74 74 LEU CB C 44 42.600 40.815 1.785 1 1 517 . 20 1 1 A 74 74 LEU N N 44 130.500 129.128 1.372 1 1 518 . 20 1 1 A 75 75 LYS H H 45 8.480 8.809 -0.329 1 1 519 . 20 1 1 A 75 75 LYS HA H 45 4.880 4.918 -0.038 1 1 528 . 20 1 1 A 75 75 LYS C C 45 175.700 175.600 0.100 1 1 529 . 20 1 1 A 75 75 LYS CA C 45 55.800 55.041 0.759 1 1 530 . 20 1 1 A 75 75 LYS CB C 45 33.800 33.922 -0.122 1 1 534 . 20 1 1 A 75 75 LYS N N 45 124.100 126.108 -2.008 1 1 535 . 20 1 1 A 76 76 ALA H H 46 8.250 8.523 -0.273 1 1 536 . 20 1 1 A 76 76 ALA HA H 46 4.560 4.721 -0.161 1 1 540 . 20 1 1 A 76 76 ALA CA C 46 52.100 49.818 2.282 1 1 541 . 20 1 1 A 76 76 ALA CB C 46 20.900 21.084 -0.184 1 1 542 . 20 1 1 A 76 76 ALA N N 46 126.600 129.297 -2.697 1 1 543 . 20 1 1 A 77 77 CYS HA H 47 4.140 4.198 -0.058 1 1 546 . 20 1 1 A 77 77 CYS CA C 47 59.900 62.855 -2.955 1 1 547 . 20 1 1 A 77 77 CYS CB C 47 25.900 27.860 -1.960 1 1 548 . 20 1 1 A 78 78 GLY HA2 H 48 3.720 4.050 -0.330 1 1 549 . 20 1 1 A 78 78 GLY HA3 H 48 4.110 4.052 0.058 1 1 550 . 20 1 1 A 78 78 GLY C C 48 173.300 173.137 0.163 1 1 551 . 20 1 1 A 78 78 GLY CA C 48 45.600 45.555 0.045 1 1 552 . 20 1 1 A 79 79 ALA H H 49 7.830 7.808 0.022 1 1 553 . 20 1 1 A 79 79 ALA HA H 49 4.660 4.998 -0.338 1 1 557 . 20 1 1 A 79 79 ALA C C 49 176.200 175.814 0.386 1 1 558 . 20 1 1 A 79 79 ALA CA C 49 51.300 50.650 0.650 1 1 559 . 20 1 1 A 79 79 ALA CB C 49 21.400 22.036 -0.636 1 1 560 . 20 1 1 A 79 79 ALA N N 49 124.100 122.216 1.884 1 1 561 . 20 1 1 A 80 80 VAL H H 50 8.090 8.680 -0.590 1 1 562 . 20 1 1 A 80 80 VAL HA H 50 4.630 5.216 -0.586 1 1 570 . 20 1 1 A 80 80 VAL C C 50 174.300 173.886 0.414 1 1 571 . 20 1 1 A 80 80 VAL CA C 50 61.500 61.257 0.243 1 1 572 . 20 1 1 A 80 80 VAL CB C 50 34.200 34.324 -0.124 1 1 575 . 20 1 1 A 80 80 VAL N N 50 119.800 122.790 -2.990 1 1 576 . 20 1 1 A 81 81 ASP H H 51 8.550 8.550 0.000 1 1 577 . 20 1 1 A 81 81 ASP HA H 51 5.080 5.057 0.023 1 1 580 . 20 1 1 A 81 81 ASP C C 51 173.600 173.833 -0.233 1 1 581 . 20 1 1 A 81 81 ASP CA C 51 52.900 52.552 0.348 1 1 582 . 20 1 1 A 81 81 ASP CB C 51 45.500 45.108 0.392 1 1 583 . 20 1 1 A 81 81 ASP N N 51 125.500 126.035 -0.535 1 1 584 . 20 1 1 A 82 82 TYR H H 52 8.970 8.620 0.350 1 1 585 . 20 1 1 A 82 82 TYR HA H 52 5.140 5.230 -0.090 1 1 592 . 20 1 1 A 82 82 TYR C C 52 174.600 174.174 0.426 1 1 593 . 20 1 1 A 82 82 TYR CA C 52 57.400 56.664 0.736 1 1 594 . 20 1 1 A 82 82 TYR CB C 52 41.200 40.111 1.089 1 1 599 . 20 1 1 A 82 82 TYR N N 52 118.700 119.434 -0.734 1 1 600 . 20 1 1 A 83 83 PHE H H 53 9.210 9.442 -0.232 1 1 601 . 20 1 1 A 83 83 PHE HA H 53 5.080 5.263 -0.183 1 1 609 . 20 1 1 A 83 83 PHE C C 53 173.200 173.925 -0.725 1 1 610 . 20 1 1 A 83 83 PHE CA C 53 56.600 56.918 -0.318 1 1 611 . 20 1 1 A 83 83 PHE CB C 53 44.400 41.876 2.524 1 1 617 . 20 1 1 A 83 83 PHE N N 53 123.300 125.820 -2.520 1 1 618 . 20 1 1 A 84 84 CYS H H 54 9.130 8.843 0.287 1 1 619 . 20 1 1 A 84 84 CYS HA H 54 4.820 4.676 0.144 1 1 622 . 20 1 1 A 84 84 CYS C C 54 175.900 173.213 2.687 1 1 623 . 20 1 1 A 84 84 CYS CA C 54 58.300 57.498 0.802 1 1 624 . 20 1 1 A 84 84 CYS CB C 54 29.700 27.619 2.081 1 1 625 . 20 1 1 A 84 84 CYS N N 54 131.000 127.187 3.813 1 1 626 . 20 1 1 A 85 85 GLN H H 55 9.500 8.784 0.716 1 1 627 . 20 1 1 A 85 85 GLN HA H 55 4.200 4.590 -0.390 1 1 634 . 20 1 1 A 85 85 GLN C C 55 174.700 175.883 -1.183 1 1 635 . 20 1 1 A 85 85 GLN CA C 55 56.700 56.273 0.427 1 1 636 . 20 1 1 A 85 85 GLN CB C 55 29.000 28.192 0.808 1 1 639 . 20 1 1 A 85 85 GLN N N 55 129.000 127.077 1.923 1 1 641 . 20 1 1 A 86 86 HIS H H 56 8.880 8.237 0.643 1 1 642 . 20 1 1 A 86 86 HIS HA H 56 4.600 4.657 -0.057 1 1 646 . 20 1 1 A 86 86 HIS C C 56 175.000 175.699 -0.699 1 1 647 . 20 1 1 A 86 86 HIS CA C 56 55.300 56.014 -0.714 1 1 648 . 20 1 1 A 86 86 HIS CB C 56 30.300 32.447 -2.147 1 1 650 . 20 1 1 A 86 86 HIS N N 56 122.500 122.848 -0.348 1 1 651 . 20 1 1 A 87 87 GLY H H 57 7.290 7.704 -0.414 1 1 652 . 20 1 1 A 87 87 GLY HA2 H 57 3.480 3.852 -0.372 1 1 653 . 20 1 1 A 87 87 GLY HA3 H 57 4.170 3.894 0.276 1 1 654 . 20 1 1 A 87 87 GLY C C 57 175.800 174.642 1.158 1 1 655 . 20 1 1 A 87 87 GLY CA C 57 45.100 45.346 -0.246 1 1 656 . 20 1 1 A 87 87 GLY N N 57 105.800 108.256 -2.456 1 1 657 . 20 1 1 A 88 88 HIS H H 58 7.490 7.586 -0.096 1 1 658 . 20 1 1 A 88 88 HIS HA H 58 4.680 4.674 0.006 1 1 663 . 20 1 1 A 88 88 HIS C C 58 174.200 175.457 -1.257 1 1 664 . 20 1 1 A 88 88 HIS CA C 58 59.900 56.136 3.764 1 1 665 . 20 1 1 A 88 88 HIS CB C 58 30.100 31.501 -1.401 1 1 668 . 20 1 1 A 88 88 HIS N N 58 116.400 116.614 -0.214 1 1 669 . 20 1 1 A 89 89 GLY H H 59 7.610 7.750 -0.140 1 1 670 . 20 1 1 A 89 89 GLY HA2 H 59 3.000 3.877 -0.877 1 1 671 . 20 1 1 A 89 89 GLY HA3 H 59 3.770 3.994 -0.224 1 1 672 . 20 1 1 A 89 89 GLY C C 59 173.100 173.250 -0.150 1 1 673 . 20 1 1 A 89 89 GLY CA C 59 45.700 45.409 0.291 1 1 674 . 20 1 1 A 89 89 GLY N N 59 108.000 107.127 0.873 1 1 675 . 20 1 1 A 90 90 LEU H H 60 8.430 8.462 -0.032 1 1 676 . 20 1 1 A 90 90 LEU HA H 60 4.720 4.831 -0.111 1 1 686 . 20 1 1 A 90 90 LEU C C 60 176.900 175.954 0.946 1 1 687 . 20 1 1 A 90 90 LEU CA C 60 55.900 54.367 1.533 1 1 688 . 20 1 1 A 90 90 LEU CB C 60 42.400 42.214 0.186 1 1 692 . 20 1 1 A 90 90 LEU N N 60 124.400 123.331 1.069 1 1 693 . 20 1 1 A 91 91 ILE H H 61 8.750 8.979 -0.229 1 1 694 . 20 1 1 A 91 91 ILE HA H 61 4.300 4.714 -0.414 1 1 704 . 20 1 1 A 91 91 ILE C C 61 175.700 175.696 0.004 1 1 705 . 20 1 1 A 91 91 ILE CA C 61 57.300 60.049 -2.749 1 1 706 . 20 1 1 A 91 91 ILE CB C 61 37.900 39.681 -1.781 1 1 710 . 20 1 1 A 91 91 ILE N N 61 128.400 125.087 3.313 1 1 711 . 20 1 1 A 92 92 SER H H 62 8.460 8.827 -0.367 1 1 712 . 20 1 1 A 92 92 SER HA H 62 4.450 4.448 0.002 1 1 715 . 20 1 1 A 92 92 SER C C 62 176.500 175.519 0.981 1 1 716 . 20 1 1 A 92 92 SER CA C 62 58.600 58.819 -0.219 1 1 717 . 20 1 1 A 92 92 SER CB C 62 63.700 63.343 0.357 1 1 718 . 20 1 1 A 92 92 SER N N 62 121.700 123.096 -1.396 1 1 719 . 20 1 1 A 93 93 LYS H H 63 9.040 8.737 0.303 1 1 720 . 20 1 1 A 93 93 LYS HA H 63 3.880 3.828 0.052 1 1 729 . 20 1 1 A 93 93 LYS C C 63 178.100 177.445 0.655 1 1 730 . 20 1 1 A 93 93 LYS CA C 63 60.400 58.972 1.428 1 1 731 . 20 1 1 A 93 93 LYS CB C 63 32.300 32.605 -0.305 1 1 735 . 20 1 1 A 93 93 LYS N N 63 126.700 126.578 0.122 1 1 736 . 20 1 1 A 94 94 LYS H H 64 8.040 7.618 0.422 1 1 737 . 20 1 1 A 94 94 LYS HA H 64 4.220 4.188 0.032 1 1 746 . 20 1 1 A 94 94 LYS C C 64 176.900 177.948 -1.048 1 1 747 . 20 1 1 A 94 94 LYS CA C 64 57.900 58.696 -0.796 1 1 748 . 20 1 1 A 94 94 LYS CB C 64 32.400 32.507 -0.107 1 1 752 . 20 1 1 A 94 94 LYS N N 64 114.800 119.079 -4.279 1 1 753 . 20 1 1 A 95 95 ARG H H 65 7.990 7.540 0.450 1 1 754 . 20 1 1 A 95 95 ARG HA H 65 4.350 4.360 -0.010 1 1 761 . 20 1 1 A 95 95 ARG C C 65 176.100 175.399 0.701 1 1 762 . 20 1 1 A 95 95 ARG CA C 65 56.000 55.375 0.625 1 1 763 . 20 1 1 A 95 95 ARG CB C 65 32.400 30.831 1.569 1 1 766 . 20 1 1 A 95 95 ARG N N 65 116.500 116.831 -0.331 1 1 767 . 20 1 1 A 96 96 VAL H H 66 6.820 7.440 -0.620 1 1 768 . 20 1 1 A 96 96 VAL HA H 66 2.850 3.830 -0.980 1 1 776 . 20 1 1 A 96 96 VAL C C 66 174.400 174.591 -0.191 1 1 777 . 20 1 1 A 96 96 VAL CA C 66 65.200 61.773 3.427 1 1 778 . 20 1 1 A 96 96 VAL CB C 66 32.300 32.201 0.099 1 1 781 . 20 1 1 A 96 96 VAL N N 66 120.000 120.404 -0.404 1 1 782 . 20 1 1 A 97 97 GLU H H 67 7.290 8.676 -1.386 1 1 783 . 20 1 1 A 97 97 GLU HA H 67 4.380 4.479 -0.099 1 1 788 . 20 1 1 A 97 97 GLU C C 67 173.800 174.900 -1.100 1 1 789 . 20 1 1 A 97 97 GLU CA C 67 54.500 55.229 -0.729 1 1 790 . 20 1 1 A 97 97 GLU CB C 67 30.700 30.186 0.514 1 1 792 . 20 1 1 A 97 97 GLU N N 67 126.200 127.547 -1.347 1 1 793 . 20 1 1 A 98 98 PHE H H 68 8.350 8.920 -0.570 1 1 794 . 20 1 1 A 98 98 PHE HA H 68 5.400 5.136 0.264 1 1 802 . 20 1 1 A 98 98 PHE C C 68 176.200 176.123 0.077 1 1 803 . 20 1 1 A 98 98 PHE CA C 68 57.800 57.039 0.761 1 1 804 . 20 1 1 A 98 98 PHE CB C 68 41.100 39.471 1.629 1 1 810 . 20 1 1 A 98 98 PHE N N 68 124.500 127.124 -2.624 1 1 811 . 20 1 1 A 99 99 VAL H H 69 8.800 8.558 0.242 1 1 812 . 20 1 1 A 99 99 VAL HA H 69 4.720 4.908 -0.188 1 1 820 . 20 1 1 A 99 99 VAL C C 69 175.100 175.647 -0.547 1 1 821 . 20 1 1 A 99 99 VAL CA C 69 58.900 60.020 -1.120 1 1 822 . 20 1 1 A 99 99 VAL CB C 69 35.700 33.724 1.976 1 1 825 . 20 1 1 A 99 99 VAL N N 69 115.600 118.558 -2.958 1 1 826 . 20 1 1 A 100 100 LEU H H 70 8.510 8.647 -0.137 1 1 827 . 20 1 1 A 100 100 LEU HA H 70 4.460 4.407 0.053 1 1 837 . 20 1 1 A 100 100 LEU C C 70 176.500 177.957 -1.457 1 1 838 . 20 1 1 A 100 100 LEU CA C 70 55.800 55.014 0.786 1 1 839 . 20 1 1 A 100 100 LEU CB C 70 41.800 41.987 -0.187 1 1 843 . 20 1 1 A 100 100 LEU N N 70 122.100 125.363 -3.263 1 stop_ loop_ _SPARTA_output.Data_ID _SPARTA_output.Assigned_chem_shift_list_ID _SPARTA_output.Conformer_ID _SPARTA_output.Entity_ID _SPARTA_output.Data_type _SPARTA_output.Data_atom _SPARTA_output.Data_num_shifts _SPARTA_output.Data_value _SPARTA_output.Entity_delta_chem_shifts_ID 1 1 1 1 "RMS(OBS, PRED)" C 61 1.104 1 2 1 1 1 "RMS(OBS, PRED)" CA 68 1.271 1 3 1 1 1 "RMS(OBS, PRED)" CB 63 1.865 1 4 1 1 1 "RMS(OBS, PRED)" H 62 0.526 1 5 1 1 1 "RMS(OBS, PRED)" HA 73 0.315 1 6 1 1 1 "RMS(OBS, PRED)" N 62 2.737 1 7 1 2 1 "RMS(OBS, PRED)" C 61 1.128 1 8 1 2 1 "RMS(OBS, PRED)" CA 68 1.257 1 9 1 2 1 "RMS(OBS, PRED)" CB 63 1.779 1 10 1 2 1 "RMS(OBS, PRED)" H 62 0.579 1 11 1 2 1 "RMS(OBS, PRED)" HA 73 0.377 1 12 1 2 1 "RMS(OBS, PRED)" N 62 2.706 1 13 1 3 1 "RMS(OBS, PRED)" C 61 1.167 1 14 1 3 1 "RMS(OBS, PRED)" CA 68 1.264 1 15 1 3 1 "RMS(OBS, PRED)" CB 63 1.820 1 16 1 3 1 "RMS(OBS, PRED)" H 62 0.546 1 17 1 3 1 "RMS(OBS, PRED)" HA 73 0.361 1 18 1 3 1 "RMS(OBS, PRED)" N 62 3.147 1 19 1 4 1 "RMS(OBS, PRED)" C 61 1.054 1 20 1 4 1 "RMS(OBS, PRED)" CA 68 1.107 1 21 1 4 1 "RMS(OBS, PRED)" CB 63 1.743 1 22 1 4 1 "RMS(OBS, PRED)" H 62 0.549 1 23 1 4 1 "RMS(OBS, PRED)" HA 73 0.370 1 24 1 4 1 "RMS(OBS, PRED)" N 62 2.754 1 25 1 5 1 "RMS(OBS, PRED)" C 61 1.074 1 26 1 5 1 "RMS(OBS, PRED)" CA 68 1.300 1 27 1 5 1 "RMS(OBS, PRED)" CB 63 1.774 1 28 1 5 1 "RMS(OBS, PRED)" H 62 0.501 1 29 1 5 1 "RMS(OBS, PRED)" HA 73 0.372 1 30 1 5 1 "RMS(OBS, PRED)" N 62 2.881 1 31 1 6 1 "RMS(OBS, PRED)" C 61 1.182 1 32 1 6 1 "RMS(OBS, PRED)" CA 68 1.233 1 33 1 6 1 "RMS(OBS, PRED)" CB 63 1.948 1 34 1 6 1 "RMS(OBS, PRED)" H 62 0.580 1 35 1 6 1 "RMS(OBS, PRED)" HA 73 0.359 1 36 1 6 1 "RMS(OBS, PRED)" N 62 3.036 1 37 1 7 1 "RMS(OBS, PRED)" C 61 1.112 1 38 1 7 1 "RMS(OBS, PRED)" CA 68 1.313 1 39 1 7 1 "RMS(OBS, PRED)" CB 63 1.579 1 40 1 7 1 "RMS(OBS, PRED)" H 62 0.536 1 41 1 7 1 "RMS(OBS, PRED)" HA 73 0.360 1 42 1 7 1 "RMS(OBS, PRED)" N 62 2.709 1 43 1 8 1 "RMS(OBS, PRED)" C 61 1.077 1 44 1 8 1 "RMS(OBS, PRED)" CA 68 1.180 1 45 1 8 1 "RMS(OBS, PRED)" CB 63 1.580 1 46 1 8 1 "RMS(OBS, PRED)" H 62 0.488 1 47 1 8 1 "RMS(OBS, PRED)" HA 73 0.336 1 48 1 8 1 "RMS(OBS, PRED)" N 62 2.564 1 49 1 9 1 "RMS(OBS, PRED)" C 61 1.121 1 50 1 9 1 "RMS(OBS, PRED)" CA 68 1.189 1 51 1 9 1 "RMS(OBS, PRED)" CB 63 1.761 1 52 1 9 1 "RMS(OBS, PRED)" H 62 0.466 1 53 1 9 1 "RMS(OBS, PRED)" HA 73 0.390 1 54 1 9 1 "RMS(OBS, PRED)" N 62 2.855 1 55 1 10 1 "RMS(OBS, PRED)" C 61 1.140 1 56 1 10 1 "RMS(OBS, PRED)" CA 68 1.416 1 57 1 10 1 "RMS(OBS, PRED)" CB 63 1.815 1 58 1 10 1 "RMS(OBS, PRED)" H 62 0.499 1 59 1 10 1 "RMS(OBS, PRED)" HA 73 0.388 1 60 1 10 1 "RMS(OBS, PRED)" N 62 2.960 1 61 1 11 1 "RMS(OBS, PRED)" C 61 1.072 1 62 1 11 1 "RMS(OBS, PRED)" CA 68 1.332 1 63 1 11 1 "RMS(OBS, PRED)" CB 63 1.738 1 64 1 11 1 "RMS(OBS, PRED)" H 62 0.551 1 65 1 11 1 "RMS(OBS, PRED)" HA 73 0.351 1 66 1 11 1 "RMS(OBS, PRED)" N 62 2.729 1 67 1 12 1 "RMS(OBS, PRED)" C 61 1.099 1 68 1 12 1 "RMS(OBS, PRED)" CA 68 1.391 1 69 1 12 1 "RMS(OBS, PRED)" CB 63 2.016 1 70 1 12 1 "RMS(OBS, PRED)" H 62 0.481 1 71 1 12 1 "RMS(OBS, PRED)" HA 73 0.392 1 72 1 12 1 "RMS(OBS, PRED)" N 62 2.893 1 73 1 13 1 "RMS(OBS, PRED)" C 61 1.112 1 74 1 13 1 "RMS(OBS, PRED)" CA 68 1.342 1 75 1 13 1 "RMS(OBS, PRED)" CB 63 1.701 1 76 1 13 1 "RMS(OBS, PRED)" H 62 0.504 1 77 1 13 1 "RMS(OBS, PRED)" HA 73 0.374 1 78 1 13 1 "RMS(OBS, PRED)" N 62 2.711 1 79 1 14 1 "RMS(OBS, PRED)" C 61 1.164 1 80 1 14 1 "RMS(OBS, PRED)" CA 68 1.282 1 81 1 14 1 "RMS(OBS, PRED)" CB 63 1.802 1 82 1 14 1 "RMS(OBS, PRED)" H 62 0.483 1 83 1 14 1 "RMS(OBS, PRED)" HA 73 0.371 1 84 1 14 1 "RMS(OBS, PRED)" N 62 2.918 1 85 1 15 1 "RMS(OBS, PRED)" C 61 1.217 1 86 1 15 1 "RMS(OBS, PRED)" CA 68 1.159 1 87 1 15 1 "RMS(OBS, PRED)" CB 63 1.758 1 88 1 15 1 "RMS(OBS, PRED)" H 62 0.547 1 89 1 15 1 "RMS(OBS, PRED)" HA 73 0.344 1 90 1 15 1 "RMS(OBS, PRED)" N 62 2.430 1 91 1 16 1 "RMS(OBS, PRED)" C 61 1.067 1 92 1 16 1 "RMS(OBS, PRED)" CA 68 1.331 1 93 1 16 1 "RMS(OBS, PRED)" CB 63 1.660 1 94 1 16 1 "RMS(OBS, PRED)" H 62 0.551 1 95 1 16 1 "RMS(OBS, PRED)" HA 73 0.383 1 96 1 16 1 "RMS(OBS, PRED)" N 62 3.165 1 97 1 17 1 "RMS(OBS, PRED)" C 61 1.073 1 98 1 17 1 "RMS(OBS, PRED)" CA 68 1.230 1 99 1 17 1 "RMS(OBS, PRED)" CB 63 1.787 1 100 1 17 1 "RMS(OBS, PRED)" H 62 0.554 1 101 1 17 1 "RMS(OBS, PRED)" HA 73 0.377 1 102 1 17 1 "RMS(OBS, PRED)" N 62 2.666 1 103 1 18 1 "RMS(OBS, PRED)" C 61 1.152 1 104 1 18 1 "RMS(OBS, PRED)" CA 68 1.184 1 105 1 18 1 "RMS(OBS, PRED)" CB 63 1.841 1 106 1 18 1 "RMS(OBS, PRED)" H 62 0.516 1 107 1 18 1 "RMS(OBS, PRED)" HA 73 0.345 1 108 1 18 1 "RMS(OBS, PRED)" N 62 2.833 1 109 1 19 1 "RMS(OBS, PRED)" C 61 1.109 1 110 1 19 1 "RMS(OBS, PRED)" CA 68 1.326 1 111 1 19 1 "RMS(OBS, PRED)" CB 63 1.792 1 112 1 19 1 "RMS(OBS, PRED)" H 62 0.475 1 113 1 19 1 "RMS(OBS, PRED)" HA 73 0.351 1 114 1 19 1 "RMS(OBS, PRED)" N 62 2.780 1 115 1 20 1 "RMS(OBS, PRED)" C 61 1.149 1 116 1 20 1 "RMS(OBS, PRED)" CA 68 1.310 1 117 1 20 1 "RMS(OBS, PRED)" CB 63 1.856 1 118 1 20 1 "RMS(OBS, PRED)" H 62 0.508 1 119 1 20 1 "RMS(OBS, PRED)" HA 73 0.380 1 120 1 20 1 "RMS(OBS, PRED)" N 62 2.861 1 stop_ save_ save_delta_chem_shifts_average _Entity_delta_chem_shifts.Sf_category delta_chem_shifts _Entity_delta_chem_shifts.Sf_framecode delta_chem_shifts_average _Entity_delta_chem_shifts.Conformer_type "average" _Entity_delta_chem_shifts.ID 2 _Entity_delta_chem_shifts.Details ; This saveframe contains the averaged SPARTA chemical shift over all the models used. ; loop_ _Delta_CS.Assigned_chem_shift_list_ID _Delta_CS.Atom_chem_shift_ID _Delta_CS.Assembly_atom_ID _Delta_CS.Entity_assembly_ID _Delta_CS.Entity_ID _Delta_CS.PDB_asym_ID _Delta_CS.Comp_index_ID _Delta_CS.Seq_ID _Delta_CS.Comp_ID _Delta_CS.Atom_ID _Delta_CS.Atom_type _Delta_CS.Auth_seq_ID _Delta_CS.Original_CS_value _Delta_CS.Sparta_CS_value _Delta_CS.Delta_CS_value _Delta_CS.Entity_delta_chem_shifts_ID 1 12 . 1 1 A 32 32 GLU H H 2 8.370 8.384 -0.014 2 1 13 . 1 1 A 32 32 GLU HA H 2 4.280 4.555 -0.275 2 1 18 . 1 1 A 32 32 GLU C C 2 175.100 175.539 -0.439 2 1 19 . 1 1 A 32 32 GLU CA C 2 56.100 55.825 0.275 2 1 20 . 1 1 A 32 32 GLU CB C 2 30.700 30.660 0.040 2 1 22 . 1 1 A 32 32 GLU N N 2 122.200 121.276 0.924 2 1 23 . 1 1 A 33 33 LEU H H 3 8.530 8.536 -0.006 2 1 24 . 1 1 A 33 33 LEU HA H 3 4.600 4.527 0.073 2 1 34 . 1 1 A 33 33 LEU C C 3 175.700 176.057 -0.357 2 1 35 . 1 1 A 33 33 LEU CA C 3 53.700 54.259 -0.559 2 1 36 . 1 1 A 33 33 LEU CB C 3 44.800 43.080 1.720 2 1 40 . 1 1 A 33 33 LEU N N 3 123.500 124.882 -1.382 2 1 41 . 1 1 A 34 34 HIS H H 4 8.420 8.819 -0.399 2 1 42 . 1 1 A 34 34 HIS HA H 4 4.820 5.246 -0.426 2 1 46 . 1 1 A 34 34 HIS C C 4 173.500 174.930 -1.430 2 1 47 . 1 1 A 34 34 HIS CA C 4 55.300 54.614 0.686 2 1 48 . 1 1 A 34 34 HIS CB C 4 32.300 32.724 -0.424 2 1 50 . 1 1 A 34 34 HIS N N 4 119.600 121.165 -1.565 2 1 51 . 1 1 A 35 35 CYS H H 5 9.320 8.812 0.508 2 1 52 . 1 1 A 35 35 CYS HA H 5 4.310 4.588 -0.278 2 1 55 . 1 1 A 35 35 CYS CA C 5 57.300 57.887 -0.587 2 1 56 . 1 1 A 35 35 CYS CB C 5 31.900 27.627 4.273 2 1 57 . 1 1 A 35 35 CYS N N 5 125.600 121.603 3.997 2 1 58 . 1 1 A 36 36 PRO HA H 6 4.460 4.434 0.026 2 1 65 . 1 1 A 36 36 PRO C C 6 177.000 177.892 -0.892 2 1 66 . 1 1 A 36 36 PRO CA C 6 64.200 64.733 -0.533 2 1 67 . 1 1 A 36 36 PRO CB C 6 32.300 31.832 0.468 2 1 70 . 1 1 A 37 37 GLN H H 7 9.280 8.302 0.978 2 1 71 . 1 1 A 37 37 GLN HA H 7 4.510 4.332 0.178 2 1 78 . 1 1 A 37 37 GLN C C 7 177.600 176.885 0.715 2 1 79 . 1 1 A 37 37 GLN CA C 7 57.400 58.029 -0.629 2 1 80 . 1 1 A 37 37 GLN CB C 7 29.900 29.761 0.139 2 1 83 . 1 1 A 37 37 GLN N N 7 119.800 117.064 2.736 2 1 85 . 1 1 A 38 38 CYS H H 8 8.770 7.841 0.929 2 1 86 . 1 1 A 38 38 CYS HA H 8 5.040 4.524 0.516 2 1 89 . 1 1 A 38 38 CYS C C 8 176.400 174.927 1.473 2 1 90 . 1 1 A 38 38 CYS CA C 8 59.200 58.554 0.646 2 1 91 . 1 1 A 38 38 CYS CB C 8 32.800 27.522 5.278 2 1 92 . 1 1 A 38 38 CYS N N 8 119.800 115.850 3.950 2 1 93 . 1 1 A 39 39 GLN H H 9 8.210 8.050 0.160 2 1 94 . 1 1 A 39 39 GLN HA H 9 4.170 4.275 -0.105 2 1 101 . 1 1 A 39 39 GLN C C 9 174.700 175.467 -0.767 2 1 102 . 1 1 A 39 39 GLN CA C 9 59.100 56.930 2.170 2 1 103 . 1 1 A 39 39 GLN CB C 9 26.100 28.178 -2.078 2 1 106 . 1 1 A 39 39 GLN N N 9 116.200 120.205 -4.005 2 1 108 . 1 1 A 40 40 HIS H H 10 8.670 8.586 0.084 2 1 109 . 1 1 A 40 40 HIS HA H 10 4.540 4.745 -0.205 2 1 113 . 1 1 A 40 40 HIS C C 10 175.200 173.820 1.380 2 1 114 . 1 1 A 40 40 HIS CA C 10 58.000 56.240 1.760 2 1 115 . 1 1 A 40 40 HIS CB C 10 31.200 32.206 -1.006 2 1 117 . 1 1 A 40 40 HIS N N 10 123.200 120.794 2.405 2 1 118 . 1 1 A 41 41 VAL H H 11 8.180 8.095 0.085 2 1 119 . 1 1 A 41 41 VAL HA H 11 3.880 4.393 -0.513 2 1 127 . 1 1 A 41 41 VAL C C 11 176.300 174.462 1.838 2 1 128 . 1 1 A 41 41 VAL CA C 11 64.100 61.683 2.417 2 1 129 . 1 1 A 41 41 VAL CB C 11 32.100 33.624 -1.524 2 1 132 . 1 1 A 41 41 VAL N N 11 123.400 118.890 4.510 2 1 133 . 1 1 A 42 42 LEU H H 12 8.340 9.162 -0.822 2 1 134 . 1 1 A 42 42 LEU HA H 12 4.480 4.992 -0.512 2 1 144 . 1 1 A 42 42 LEU C C 12 176.700 174.972 1.727 2 1 145 . 1 1 A 42 42 LEU CA C 12 54.300 53.624 0.676 2 1 146 . 1 1 A 42 42 LEU CB C 12 43.800 42.955 0.845 2 1 150 . 1 1 A 42 42 LEU N N 12 126.600 128.630 -2.030 2 1 151 . 1 1 A 43 43 ASP H H 13 8.660 8.897 -0.237 2 1 152 . 1 1 A 43 43 ASP HA H 13 4.910 5.024 -0.114 2 1 155 . 1 1 A 43 43 ASP C C 13 175.700 174.916 0.784 2 1 156 . 1 1 A 43 43 ASP CA C 13 53.800 53.108 0.692 2 1 157 . 1 1 A 43 43 ASP CB C 13 42.400 41.870 0.529 2 1 158 . 1 1 A 43 43 ASP N N 13 121.800 125.138 -3.338 2 1 159 . 1 1 A 44 44 GLN H H 14 8.740 8.628 0.112 2 1 160 . 1 1 A 44 44 GLN HA H 14 4.800 4.732 0.068 2 1 167 . 1 1 A 44 44 GLN C C 14 175.000 175.309 -0.309 2 1 168 . 1 1 A 44 44 GLN CA C 14 55.700 54.975 0.725 2 1 169 . 1 1 A 44 44 GLN CB C 14 30.600 29.873 0.727 2 1 172 . 1 1 A 44 44 GLN N N 14 122.600 124.803 -2.203 2 1 174 . 1 1 A 45 45 ASP H H 15 8.460 8.714 -0.254 2 1 175 . 1 1 A 45 45 ASP HA H 15 4.640 4.659 -0.019 2 1 178 . 1 1 A 45 45 ASP CA C 15 54.000 55.478 -1.478 2 1 179 . 1 1 A 45 45 ASP CB C 15 42.800 42.188 0.612 2 1 180 . 1 1 A 45 45 ASP N N 15 122.800 123.730 -0.930 2 1 181 . 1 1 A 46 46 ASN HA H 16 4.330 4.876 -0.546 2 1 186 . 1 1 A 46 46 ASN CA C 16 54.400 53.202 1.198 2 1 187 . 1 1 A 46 46 ASN CB C 16 38.500 39.451 -0.951 2 1 189 . 1 1 A 47 47 GLY H H 17 8.360 8.372 -0.012 2 1 190 . 1 1 A 47 47 GLY HA2 H 17 2.960 3.781 -0.821 2 1 191 . 1 1 A 47 47 GLY HA3 H 17 3.270 3.928 -0.658 2 1 192 . 1 1 A 47 47 GLY C C 17 173.500 173.747 -0.247 2 1 193 . 1 1 A 47 47 GLY CA C 17 45.500 45.561 -0.061 2 1 194 . 1 1 A 47 47 GLY N N 17 106.800 109.633 -2.833 2 1 195 . 1 1 A 48 48 HIS H H 18 7.940 7.733 0.207 2 1 196 . 1 1 A 48 48 HIS HA H 18 5.050 4.916 0.134 2 1 201 . 1 1 A 48 48 HIS C C 18 173.400 173.903 -0.503 2 1 202 . 1 1 A 48 48 HIS CA C 18 54.700 55.140 -0.440 2 1 203 . 1 1 A 48 48 HIS CB C 18 32.400 32.268 0.132 2 1 205 . 1 1 A 48 48 HIS N N 18 119.100 117.945 1.155 2 1 206 . 1 1 A 49 49 ALA H H 19 8.940 8.824 0.116 2 1 207 . 1 1 A 49 49 ALA HA H 19 5.180 4.964 0.216 2 1 211 . 1 1 A 49 49 ALA C C 19 175.300 175.918 -0.618 2 1 212 . 1 1 A 49 49 ALA CA C 19 50.600 50.625 -0.025 2 1 213 . 1 1 A 49 49 ALA CB C 19 22.200 20.758 1.442 2 1 214 . 1 1 A 49 49 ALA N N 19 124.700 125.034 -0.334 2 1 215 . 1 1 A 50 50 ARG H H 20 8.540 8.827 -0.287 2 1 216 . 1 1 A 50 50 ARG HA H 20 5.180 4.890 0.290 2 1 223 . 1 1 A 50 50 ARG C C 20 174.400 175.115 -0.715 2 1 224 . 1 1 A 50 50 ARG CA C 20 54.200 54.880 -0.680 2 1 225 . 1 1 A 50 50 ARG CB C 20 34.200 32.435 1.765 2 1 228 . 1 1 A 50 50 ARG N N 20 120.000 122.840 -2.840 2 1 229 . 1 1 A 51 51 CYS H H 21 8.940 8.830 0.110 2 1 230 . 1 1 A 51 51 CYS HA H 21 4.660 4.628 0.032 2 1 233 . 1 1 A 51 51 CYS C C 21 178.000 174.573 3.427 2 1 234 . 1 1 A 51 51 CYS CA C 21 59.100 58.001 1.099 2 1 235 . 1 1 A 51 51 CYS CB C 21 31.700 27.162 4.538 2 1 236 . 1 1 A 51 51 CYS N N 21 127.700 125.068 2.632 2 1 237 . 1 1 A 52 52 ARG H H 22 9.320 8.465 0.855 2 1 238 . 1 1 A 52 52 ARG HA H 22 4.130 4.110 0.020 2 1 245 . 1 1 A 52 52 ARG C C 22 176.400 176.972 -0.572 2 1 246 . 1 1 A 52 52 ARG CA C 22 57.900 57.837 0.063 2 1 247 . 1 1 A 52 52 ARG CB C 22 30.300 29.904 0.395 2 1 250 . 1 1 A 52 52 ARG N N 22 130.200 127.342 2.858 2 1 251 . 1 1 A 53 53 SER H H 23 8.720 8.284 0.436 2 1 252 . 1 1 A 53 53 SER HA H 23 4.360 4.280 0.080 2 1 255 . 1 1 A 53 53 SER C C 23 176.000 175.245 0.755 2 1 256 . 1 1 A 53 53 SER CA C 23 59.900 60.241 -0.341 2 1 257 . 1 1 A 53 53 SER CB C 23 62.900 63.090 -0.190 2 1 258 . 1 1 A 53 53 SER N N 23 116.800 115.714 1.086 2 1 259 . 1 1 A 54 54 CYS H H 24 9.290 7.944 1.346 2 1 260 . 1 1 A 54 54 CYS C C 24 177.200 175.426 1.774 2 1 261 . 1 1 A 54 54 CYS N N 24 121.000 117.565 3.435 2 1 262 . 1 1 A 55 55 GLY H H 25 7.630 8.098 -0.468 2 1 263 . 1 1 A 55 55 GLY HA2 H 25 3.810 3.884 -0.074 2 1 264 . 1 1 A 55 55 GLY HA3 H 25 4.220 3.925 0.295 2 1 265 . 1 1 A 55 55 GLY CA C 25 46.000 45.305 0.695 2 1 266 . 1 1 A 55 55 GLY N N 25 111.500 109.430 2.070 2 1 267 . 1 1 A 56 56 GLU HA H 26 4.290 4.430 -0.140 2 1 272 . 1 1 A 56 56 GLU C C 26 175.000 175.540 -0.540 2 1 273 . 1 1 A 56 56 GLU CA C 26 57.500 56.347 1.153 2 1 274 . 1 1 A 56 56 GLU CB C 26 30.300 30.975 -0.675 2 1 275 . 1 1 A 57 57 PHE H H 27 8.610 8.799 -0.189 2 1 276 . 1 1 A 57 57 PHE HA H 27 5.210 5.342 -0.132 2 1 284 . 1 1 A 57 57 PHE C C 27 175.000 174.458 0.542 2 1 285 . 1 1 A 57 57 PHE CA C 27 57.100 56.192 0.908 2 1 286 . 1 1 A 57 57 PHE CB C 27 40.800 41.517 -0.717 2 1 292 . 1 1 A 57 57 PHE N N 27 124.500 120.735 3.765 2 1 293 . 1 1 A 58 58 ILE H H 28 8.730 9.222 -0.492 2 1 294 . 1 1 A 58 58 ILE HA H 28 4.300 4.698 -0.398 2 1 304 . 1 1 A 58 58 ILE C C 28 174.600 175.015 -0.415 2 1 305 . 1 1 A 58 58 ILE CA C 28 59.700 60.177 -0.477 2 1 306 . 1 1 A 58 58 ILE CB C 28 41.700 40.240 1.460 2 1 310 . 1 1 A 58 58 ILE N N 28 126.100 124.156 1.944 2 1 311 . 1 1 A 59 59 GLU H H 29 8.640 8.814 -0.174 2 1 312 . 1 1 A 59 59 GLU HA H 29 4.290 4.798 -0.508 2 1 317 . 1 1 A 59 59 GLU C C 29 175.600 175.818 -0.218 2 1 318 . 1 1 A 59 59 GLU CA C 29 56.400 56.009 0.391 2 1 319 . 1 1 A 59 59 GLU CB C 29 30.300 31.211 -0.911 2 1 321 . 1 1 A 59 59 GLU N N 29 127.100 127.286 -0.186 2 1 322 . 1 1 A 60 60 MET H H 30 8.410 8.940 -0.530 2 1 323 . 1 1 A 60 60 MET HA H 30 4.860 5.444 -0.584 2 1 331 . 1 1 A 60 60 MET C C 30 175.200 174.954 0.246 2 1 332 . 1 1 A 60 60 MET CA C 30 55.300 54.083 1.217 2 1 333 . 1 1 A 60 60 MET CB C 30 35.300 35.223 0.077 2 1 336 . 1 1 A 60 60 MET N N 30 123.800 122.881 0.919 2 1 337 . 1 1 A 61 61 LYS H H 31 9.180 9.053 0.127 2 1 338 . 1 1 A 61 61 LYS HA H 31 4.650 4.811 -0.161 2 1 347 . 1 1 A 61 61 LYS C C 31 174.300 175.677 -1.377 2 1 348 . 1 1 A 61 61 LYS CA C 31 55.200 55.523 -0.323 2 1 349 . 1 1 A 61 61 LYS CB C 31 34.400 33.987 0.413 2 1 353 . 1 1 A 61 61 LYS N N 31 122.600 124.316 -1.716 2 1 354 . 1 1 A 62 62 ALA H H 32 8.350 8.732 -0.382 2 1 355 . 1 1 A 62 62 ALA HA H 32 4.210 4.456 -0.246 2 1 359 . 1 1 A 62 62 ALA C C 32 176.000 176.684 -0.684 2 1 360 . 1 1 A 62 62 ALA CA C 32 50.900 51.342 -0.442 2 1 361 . 1 1 A 62 62 ALA CB C 32 21.100 19.308 1.792 2 1 362 . 1 1 A 62 62 ALA N N 32 127.200 128.638 -1.438 2 1 363 . 1 1 A 63 63 LEU H H 33 9.180 8.690 0.490 2 1 364 . 1 1 A 63 63 LEU HA H 33 4.610 4.947 -0.337 2 1 374 . 1 1 A 63 63 LEU C C 33 175.000 175.557 -0.557 2 1 375 . 1 1 A 63 63 LEU CA C 33 52.800 53.340 -0.540 2 1 376 . 1 1 A 63 63 LEU CB C 33 44.200 44.678 -0.478 2 1 380 . 1 1 A 63 63 LEU N N 33 125.100 123.374 1.726 2 1 381 . 1 1 A 64 64 CYS H H 34 8.050 8.450 -0.400 2 1 382 . 1 1 A 64 64 CYS HA H 34 4.370 4.524 -0.154 2 1 385 . 1 1 A 64 64 CYS CA C 34 56.500 56.803 -0.303 2 1 386 . 1 1 A 64 64 CYS CB C 34 31.500 28.790 2.710 2 1 387 . 1 1 A 64 64 CYS N N 34 123.400 121.418 1.982 2 1 388 . 1 1 A 65 65 PRO HA H 35 4.240 4.176 0.064 2 1 395 . 1 1 A 65 65 PRO C C 35 175.500 177.414 -1.914 2 1 396 . 1 1 A 65 65 PRO CA C 35 63.800 64.897 -1.097 2 1 397 . 1 1 A 65 65 PRO CB C 35 32.000 31.777 0.223 2 1 400 . 1 1 A 66 66 ASP H H 36 8.790 8.551 0.239 2 1 401 . 1 1 A 66 66 ASP HA H 36 4.520 4.373 0.146 2 1 404 . 1 1 A 66 66 ASP C C 36 176.600 177.002 -0.402 2 1 405 . 1 1 A 66 66 ASP CA C 36 56.300 55.766 0.534 2 1 406 . 1 1 A 66 66 ASP CB C 36 40.800 39.966 0.834 2 1 407 . 1 1 A 66 66 ASP N N 36 121.700 115.372 6.328 2 1 408 . 1 1 A 67 67 CYS H H 37 7.750 7.799 -0.049 2 1 409 . 1 1 A 67 67 CYS HA H 37 4.900 4.494 0.406 2 1 412 . 1 1 A 67 67 CYS C C 37 175.800 175.296 0.504 2 1 413 . 1 1 A 67 67 CYS CA C 37 58.200 59.019 -0.819 2 1 414 . 1 1 A 67 67 CYS CB C 37 32.800 29.377 3.423 2 1 415 . 1 1 A 67 67 CYS N N 37 116.000 116.982 -0.982 2 1 416 . 1 1 A 68 68 HIS H H 38 7.930 8.382 -0.452 2 1 417 . 1 1 A 68 68 HIS HA H 38 4.490 4.277 0.213 2 1 421 . 1 1 A 68 68 HIS C C 38 172.900 174.077 -1.177 2 1 422 . 1 1 A 68 68 HIS CA C 38 57.600 57.087 0.513 2 1 423 . 1 1 A 68 68 HIS CB C 38 26.600 27.366 -0.766 2 1 425 . 1 1 A 68 68 HIS N N 38 118.100 116.747 1.353 2 1 426 . 1 1 A 69 69 GLN H H 39 7.650 7.903 -0.253 2 1 427 . 1 1 A 69 69 GLN HA H 39 4.830 4.599 0.231 2 1 434 . 1 1 A 69 69 GLN CA C 39 53.600 53.444 0.156 2 1 435 . 1 1 A 69 69 GLN CB C 39 28.500 29.041 -0.541 2 1 438 . 1 1 A 69 69 GLN N N 39 116.700 118.958 -2.258 2 1 440 . 1 1 A 70 70 PRO HA H 40 4.680 4.537 0.143 2 1 447 . 1 1 A 70 70 PRO C C 40 176.700 176.827 -0.127 2 1 448 . 1 1 A 70 70 PRO CA C 40 63.900 63.028 0.872 2 1 449 . 1 1 A 70 70 PRO CB C 40 32.200 32.026 0.174 2 1 452 . 1 1 A 71 71 LEU H H 41 8.240 8.410 -0.170 2 1 453 . 1 1 A 71 71 LEU HA H 41 4.550 4.645 -0.095 2 1 463 . 1 1 A 71 71 LEU C C 41 177.700 176.502 1.198 2 1 464 . 1 1 A 71 71 LEU CA C 41 54.600 54.222 0.378 2 1 465 . 1 1 A 71 71 LEU CB C 41 43.500 43.037 0.463 2 1 469 . 1 1 A 71 71 LEU N N 41 124.600 122.803 1.797 2 1 470 . 1 1 A 72 72 GLN H H 42 9.240 9.063 0.177 2 1 471 . 1 1 A 72 72 GLN HA H 42 4.540 4.641 -0.101 2 1 478 . 1 1 A 72 72 GLN C C 42 175.000 175.109 -0.109 2 1 479 . 1 1 A 72 72 GLN CA C 42 55.600 55.506 0.094 2 1 480 . 1 1 A 72 72 GLN CB C 42 29.700 29.585 0.115 2 1 483 . 1 1 A 72 72 GLN N N 42 122.000 123.254 -1.254 2 1 485 . 1 1 A 73 73 VAL H H 43 8.570 8.646 -0.076 2 1 486 . 1 1 A 73 73 VAL HA H 43 4.310 4.166 0.144 2 1 494 . 1 1 A 73 73 VAL C C 43 175.700 175.443 0.257 2 1 495 . 1 1 A 73 73 VAL CA C 43 62.300 62.948 -0.648 2 1 496 . 1 1 A 73 73 VAL CB C 43 32.100 31.404 0.696 2 1 499 . 1 1 A 73 73 VAL N N 43 126.600 127.527 -0.927 2 1 500 . 1 1 A 74 74 LEU H H 44 9.010 9.293 -0.283 2 1 501 . 1 1 A 74 74 LEU HA H 44 4.540 4.745 -0.205 2 1 511 . 1 1 A 74 74 LEU C C 44 175.700 175.407 0.293 2 1 512 . 1 1 A 74 74 LEU CA C 44 53.600 54.189 -0.589 2 1 513 . 1 1 A 74 74 LEU CB C 44 42.600 41.259 1.341 2 1 517 . 1 1 A 74 74 LEU N N 44 130.500 129.241 1.259 2 1 518 . 1 1 A 75 75 LYS H H 45 8.480 8.668 -0.188 2 1 519 . 1 1 A 75 75 LYS HA H 45 4.880 4.740 0.140 2 1 528 . 1 1 A 75 75 LYS C C 45 175.700 175.713 -0.013 2 1 529 . 1 1 A 75 75 LYS CA C 45 55.800 55.241 0.559 2 1 530 . 1 1 A 75 75 LYS CB C 45 33.800 32.958 0.842 2 1 534 . 1 1 A 75 75 LYS N N 45 124.100 125.645 -1.545 2 1 535 . 1 1 A 76 76 ALA H H 46 8.250 8.592 -0.342 2 1 536 . 1 1 A 76 76 ALA HA H 46 4.560 4.573 -0.013 2 1 540 . 1 1 A 76 76 ALA CA C 46 52.100 50.935 1.165 2 1 541 . 1 1 A 76 76 ALA CB C 46 20.900 19.899 1.001 2 1 542 . 1 1 A 76 76 ALA N N 46 126.600 128.406 -1.806 2 1 543 . 1 1 A 77 77 CYS HA H 47 4.140 4.324 -0.184 2 1 546 . 1 1 A 77 77 CYS CA C 47 59.900 60.292 -0.392 2 1 547 . 1 1 A 77 77 CYS CB C 47 25.900 26.977 -1.077 2 1 548 . 1 1 A 78 78 GLY HA2 H 48 3.720 3.970 -0.250 2 1 549 . 1 1 A 78 78 GLY HA3 H 48 4.110 3.971 0.139 2 1 550 . 1 1 A 78 78 GLY C C 48 173.300 173.846 -0.546 2 1 551 . 1 1 A 78 78 GLY CA C 48 45.600 45.632 -0.032 2 1 552 . 1 1 A 79 79 ALA H H 49 7.830 7.660 0.170 2 1 553 . 1 1 A 79 79 ALA HA H 49 4.660 4.725 -0.065 2 1 557 . 1 1 A 79 79 ALA C C 49 176.200 175.774 0.426 2 1 558 . 1 1 A 79 79 ALA CA C 49 51.300 50.844 0.456 2 1 559 . 1 1 A 79 79 ALA CB C 49 21.400 21.800 -0.400 2 1 560 . 1 1 A 79 79 ALA N N 49 124.100 122.560 1.540 2 1 561 . 1 1 A 80 80 VAL H H 50 8.090 8.717 -0.627 2 1 562 . 1 1 A 80 80 VAL HA H 50 4.630 5.143 -0.513 2 1 570 . 1 1 A 80 80 VAL C C 50 174.300 173.919 0.380 2 1 571 . 1 1 A 80 80 VAL CA C 50 61.500 60.919 0.581 2 1 572 . 1 1 A 80 80 VAL CB C 50 34.200 34.044 0.156 2 1 575 . 1 1 A 80 80 VAL N N 50 119.800 121.367 -1.567 2 1 576 . 1 1 A 81 81 ASP H H 51 8.550 8.931 -0.381 2 1 577 . 1 1 A 81 81 ASP HA H 51 5.080 5.170 -0.090 2 1 580 . 1 1 A 81 81 ASP C C 51 173.600 174.251 -0.651 2 1 581 . 1 1 A 81 81 ASP CA C 51 52.900 52.550 0.350 2 1 582 . 1 1 A 81 81 ASP CB C 51 45.500 44.333 1.167 2 1 583 . 1 1 A 81 81 ASP N N 51 125.500 126.926 -1.426 2 1 584 . 1 1 A 82 82 TYR H H 52 8.970 8.812 0.158 2 1 585 . 1 1 A 82 82 TYR HA H 52 5.140 5.356 -0.216 2 1 592 . 1 1 A 82 82 TYR C C 52 174.600 174.544 0.056 2 1 593 . 1 1 A 82 82 TYR CA C 52 57.400 56.503 0.897 2 1 594 . 1 1 A 82 82 TYR CB C 52 41.200 39.858 1.342 2 1 599 . 1 1 A 82 82 TYR N N 52 118.700 120.306 -1.606 2 1 600 . 1 1 A 83 83 PHE H H 53 9.210 9.279 -0.069 2 1 601 . 1 1 A 83 83 PHE HA H 53 5.080 5.221 -0.141 2 1 609 . 1 1 A 83 83 PHE C C 53 173.200 173.947 -0.747 2 1 610 . 1 1 A 83 83 PHE CA C 53 56.600 56.888 -0.288 2 1 611 . 1 1 A 83 83 PHE CB C 53 44.400 41.506 2.894 2 1 617 . 1 1 A 83 83 PHE N N 53 123.300 125.291 -1.991 2 1 618 . 1 1 A 84 84 CYS H H 54 9.130 8.837 0.293 2 1 619 . 1 1 A 84 84 CYS HA H 54 4.820 4.568 0.252 2 1 622 . 1 1 A 84 84 CYS C C 54 175.900 173.203 2.697 2 1 623 . 1 1 A 84 84 CYS CA C 54 58.300 57.665 0.635 2 1 624 . 1 1 A 84 84 CYS CB C 54 29.700 27.516 2.184 2 1 625 . 1 1 A 84 84 CYS N N 54 131.000 127.108 3.892 2 1 626 . 1 1 A 85 85 GLN H H 55 9.500 8.529 0.971 2 1 627 . 1 1 A 85 85 GLN HA H 55 4.200 4.245 -0.045 2 1 634 . 1 1 A 85 85 GLN C C 55 174.700 175.600 -0.899 2 1 635 . 1 1 A 85 85 GLN CA C 55 56.700 55.702 0.998 2 1 636 . 1 1 A 85 85 GLN CB C 55 29.000 28.328 0.672 2 1 639 . 1 1 A 85 85 GLN N N 55 129.000 128.125 0.875 2 1 641 . 1 1 A 86 86 HIS H H 56 8.880 8.215 0.665 2 1 642 . 1 1 A 86 86 HIS HA H 56 4.600 4.596 0.004 2 1 646 . 1 1 A 86 86 HIS C C 56 175.000 175.367 -0.367 2 1 647 . 1 1 A 86 86 HIS CA C 56 55.300 55.857 -0.557 2 1 648 . 1 1 A 86 86 HIS CB C 56 30.300 31.668 -1.368 2 1 650 . 1 1 A 86 86 HIS N N 56 122.500 124.954 -2.454 2 1 651 . 1 1 A 87 87 GLY H H 57 7.290 7.736 -0.446 2 1 652 . 1 1 A 87 87 GLY HA2 H 57 3.480 3.840 -0.360 2 1 653 . 1 1 A 87 87 GLY HA3 H 57 4.170 3.879 0.291 2 1 654 . 1 1 A 87 87 GLY C C 57 175.800 174.514 1.286 2 1 655 . 1 1 A 87 87 GLY CA C 57 45.100 45.822 -0.722 2 1 656 . 1 1 A 87 87 GLY N N 57 105.800 107.845 -2.045 2 1 657 . 1 1 A 88 88 HIS H H 58 7.490 7.722 -0.232 2 1 658 . 1 1 A 88 88 HIS HA H 58 4.680 4.643 0.037 2 1 663 . 1 1 A 88 88 HIS C C 58 174.200 175.423 -1.222 2 1 664 . 1 1 A 88 88 HIS CA C 58 59.900 56.501 3.399 2 1 665 . 1 1 A 88 88 HIS CB C 58 30.100 31.572 -1.472 2 1 668 . 1 1 A 88 88 HIS N N 58 116.400 116.569 -0.169 2 1 669 . 1 1 A 89 89 GLY H H 59 7.610 7.523 0.087 2 1 670 . 1 1 A 89 89 GLY HA2 H 59 3.000 3.921 -0.921 2 1 671 . 1 1 A 89 89 GLY HA3 H 59 3.770 4.065 -0.295 2 1 672 . 1 1 A 89 89 GLY C C 59 173.100 173.160 -0.060 2 1 673 . 1 1 A 89 89 GLY CA C 59 45.700 44.935 0.765 2 1 674 . 1 1 A 89 89 GLY N N 59 108.000 106.256 1.744 2 1 675 . 1 1 A 90 90 LEU H H 60 8.430 8.466 -0.036 2 1 676 . 1 1 A 90 90 LEU HA H 60 4.720 4.854 -0.134 2 1 686 . 1 1 A 90 90 LEU C C 60 176.900 176.061 0.839 2 1 687 . 1 1 A 90 90 LEU CA C 60 55.900 54.457 1.443 2 1 688 . 1 1 A 90 90 LEU CB C 60 42.400 42.628 -0.228 2 1 692 . 1 1 A 90 90 LEU N N 60 124.400 122.739 1.661 2 1 693 . 1 1 A 91 91 ILE H H 61 8.750 9.302 -0.552 2 1 694 . 1 1 A 91 91 ILE HA H 61 4.300 4.677 -0.377 2 1 704 . 1 1 A 91 91 ILE C C 61 175.700 175.585 0.115 2 1 705 . 1 1 A 91 91 ILE CA C 61 57.300 60.015 -2.715 2 1 706 . 1 1 A 91 91 ILE CB C 61 37.900 39.800 -1.900 2 1 710 . 1 1 A 91 91 ILE N N 61 128.400 124.843 3.557 2 1 711 . 1 1 A 92 92 SER H H 62 8.460 8.718 -0.258 2 1 712 . 1 1 A 92 92 SER HA H 62 4.450 4.536 -0.086 2 1 715 . 1 1 A 92 92 SER C C 62 176.500 175.480 1.020 2 1 716 . 1 1 A 92 92 SER CA C 62 58.600 58.955 -0.355 2 1 717 . 1 1 A 92 92 SER CB C 62 63.700 63.802 -0.102 2 1 718 . 1 1 A 92 92 SER N N 62 121.700 122.447 -0.746 2 1 719 . 1 1 A 93 93 LYS H H 63 9.040 8.925 0.115 2 1 720 . 1 1 A 93 93 LYS HA H 63 3.880 4.021 -0.141 2 1 729 . 1 1 A 93 93 LYS C C 63 178.100 177.877 0.223 2 1 730 . 1 1 A 93 93 LYS CA C 63 60.400 59.229 1.171 2 1 731 . 1 1 A 93 93 LYS CB C 63 32.300 32.254 0.046 2 1 735 . 1 1 A 93 93 LYS N N 63 126.700 125.368 1.332 2 1 736 . 1 1 A 94 94 LYS H H 64 8.040 8.030 0.010 2 1 737 . 1 1 A 94 94 LYS HA H 64 4.220 4.280 -0.061 2 1 746 . 1 1 A 94 94 LYS C C 64 176.900 177.435 -0.535 2 1 747 . 1 1 A 94 94 LYS CA C 64 57.900 57.852 0.048 2 1 748 . 1 1 A 94 94 LYS CB C 64 32.400 32.385 0.015 2 1 752 . 1 1 A 94 94 LYS N N 64 114.800 118.054 -3.254 2 1 753 . 1 1 A 95 95 ARG H H 65 7.990 7.941 0.048 2 1 754 . 1 1 A 95 95 ARG HA H 65 4.350 4.395 -0.045 2 1 761 . 1 1 A 95 95 ARG C C 65 176.100 175.963 0.137 2 1 762 . 1 1 A 95 95 ARG CA C 65 56.000 56.189 -0.189 2 1 763 . 1 1 A 95 95 ARG CB C 65 32.400 30.829 1.571 2 1 766 . 1 1 A 95 95 ARG N N 65 116.500 118.380 -1.880 2 1 767 . 1 1 A 96 96 VAL H H 66 6.820 7.055 -0.235 2 1 768 . 1 1 A 96 96 VAL HA H 66 2.850 3.804 -0.954 2 1 776 . 1 1 A 96 96 VAL C C 66 174.400 174.796 -0.396 2 1 777 . 1 1 A 96 96 VAL CA C 66 65.200 61.944 3.256 2 1 778 . 1 1 A 96 96 VAL CB C 66 32.300 32.070 0.230 2 1 781 . 1 1 A 96 96 VAL N N 66 120.000 120.579 -0.579 2 1 782 . 1 1 A 97 97 GLU H H 67 7.290 8.494 -1.204 2 1 783 . 1 1 A 97 97 GLU HA H 67 4.380 4.483 -0.103 2 1 788 . 1 1 A 97 97 GLU C C 67 173.800 174.872 -1.072 2 1 789 . 1 1 A 97 97 GLU CA C 67 54.500 54.958 -0.458 2 1 790 . 1 1 A 97 97 GLU CB C 67 30.700 30.332 0.368 2 1 792 . 1 1 A 97 97 GLU N N 67 126.200 127.246 -1.046 2 1 793 . 1 1 A 98 98 PHE H H 68 8.350 8.951 -0.601 2 1 794 . 1 1 A 98 98 PHE HA H 68 5.400 5.213 0.187 2 1 802 . 1 1 A 98 98 PHE C C 68 176.200 176.045 0.155 2 1 803 . 1 1 A 98 98 PHE CA C 68 57.800 57.267 0.533 2 1 804 . 1 1 A 98 98 PHE CB C 68 41.100 39.781 1.319 2 1 810 . 1 1 A 98 98 PHE N N 68 124.500 126.977 -2.477 2 1 811 . 1 1 A 99 99 VAL H H 69 8.800 8.817 -0.017 2 1 812 . 1 1 A 99 99 VAL HA H 69 4.720 4.957 -0.237 2 1 820 . 1 1 A 99 99 VAL C C 69 175.100 175.395 -0.295 2 1 821 . 1 1 A 99 99 VAL CA C 69 58.900 59.713 -0.813 2 1 822 . 1 1 A 99 99 VAL CB C 69 35.700 34.460 1.240 2 1 825 . 1 1 A 99 99 VAL N N 69 115.600 118.521 -2.921 2 1 826 . 1 1 A 100 100 LEU H H 70 8.510 8.619 -0.109 2 1 827 . 1 1 A 100 100 LEU HA H 70 4.460 4.525 -0.065 2 1 837 . 1 1 A 100 100 LEU C C 70 176.500 177.104 -0.604 2 1 838 . 1 1 A 100 100 LEU CA C 70 55.800 54.727 1.073 2 1 839 . 1 1 A 100 100 LEU CB C 70 41.800 42.035 -0.235 2 1 843 . 1 1 A 100 100 LEU N N 70 122.100 123.672 -1.572 2 stop_ save_