data_15573_sparta save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15573 _Entry.PDB_ID 2JXT _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 1 . 1 1 1 A 3 3 MET H H 3 8.510 8.772 -0.262 1 1 2 . 1 1 1 A 3 3 MET HA H 3 4.470 5.045 -0.575 1 1 7 . 1 1 1 A 3 3 MET CA C 3 55.200 53.704 1.496 1 1 8 . 1 1 1 A 3 3 MET CB C 3 33.400 35.590 -2.190 1 1 10 . 1 1 1 A 3 3 MET N N 3 122.300 118.667 3.633 1 1 11 . 1 1 1 A 4 4 LYS H H 4 8.510 8.376 0.134 1 1 12 . 1 1 1 A 4 4 LYS HA H 4 4.330 4.313 0.017 1 1 21 . 1 1 1 A 4 4 LYS CA C 4 56.000 56.999 -0.999 1 1 22 . 1 1 1 A 4 4 LYS CB C 4 32.800 32.630 0.170 1 1 26 . 1 1 1 A 4 4 LYS N N 4 123.000 121.400 1.600 1 1 27 . 1 1 1 A 5 5 THR H H 5 7.980 8.336 -0.356 1 1 28 . 1 1 1 A 5 5 THR HA H 5 4.170 4.261 -0.091 1 1 33 . 1 1 1 A 5 5 THR CA C 5 62.100 63.162 -1.062 1 1 34 . 1 1 1 A 5 5 THR CB C 5 69.300 69.459 -0.159 1 1 36 . 1 1 1 A 5 5 THR N N 5 115.200 120.959 -5.759 1 1 37 . 1 1 1 A 6 6 LYS H H 6 8.280 8.502 -0.222 1 1 38 . 1 1 1 A 6 6 LYS HA H 6 4.380 4.503 -0.123 1 1 47 . 1 1 1 A 6 6 LYS CA C 6 55.200 55.595 -0.395 1 1 48 . 1 1 1 A 6 6 LYS CB C 6 35.800 33.288 2.512 1 1 52 . 1 1 1 A 6 6 LYS N N 6 124.200 126.921 -2.721 1 1 53 . 1 1 1 A 7 7 ILE H H 7 8.280 8.483 -0.203 1 1 54 . 1 1 1 A 7 7 ILE HA H 7 4.490 4.359 0.131 1 1 64 . 1 1 1 A 7 7 ILE CA C 7 59.700 59.922 -0.222 1 1 65 . 1 1 1 A 7 7 ILE CB C 7 38.500 37.773 0.727 1 1 69 . 1 1 1 A 7 7 ILE N N 7 120.100 124.478 -4.378 1 1 70 . 1 1 1 A 8 8 PHE H H 8 8.940 9.345 -0.405 1 1 71 . 1 1 1 A 8 8 PHE HA H 8 5.280 4.914 0.366 1 1 79 . 1 1 1 A 8 8 PHE CA C 8 55.800 56.955 -1.155 1 1 80 . 1 1 1 A 8 8 PHE CB C 8 42.600 39.155 3.445 1 1 84 . 1 1 1 A 8 8 PHE N N 8 122.300 127.553 -5.253 1 1 85 . 1 1 1 A 9 9 ARG H H 9 9.590 9.057 0.533 1 1 86 . 1 1 1 A 9 9 ARG HA H 9 5.080 4.587 0.493 1 1 93 . 1 1 1 A 9 9 ARG CA C 9 54.900 55.814 -0.914 1 1 94 . 1 1 1 A 9 9 ARG CB C 9 32.700 29.750 2.950 1 1 97 . 1 1 1 A 9 9 ARG N N 9 122.700 125.907 -3.207 1 1 98 . 1 1 1 A 10 10 VAL H H 10 9.660 9.042 0.618 1 1 99 . 1 1 1 A 10 10 VAL HA H 10 5.010 4.652 0.358 1 1 107 . 1 1 1 A 10 10 VAL CA C 10 60.000 62.376 -2.376 1 1 108 . 1 1 1 A 10 10 VAL CB C 10 34.100 32.432 1.668 1 1 111 . 1 1 1 A 10 10 VAL N N 10 129.100 126.203 2.897 1 1 112 . 1 1 1 A 11 11 LYS H H 11 8.930 8.894 0.036 1 1 113 . 1 1 1 A 11 11 LYS HA H 11 5.040 5.275 -0.235 1 1 122 . 1 1 1 A 11 11 LYS CA C 11 53.600 54.613 -1.013 1 1 123 . 1 1 1 A 11 11 LYS CB C 11 36.300 35.157 1.143 1 1 127 . 1 1 1 A 11 11 LYS N N 11 124.500 127.842 -3.342 1 1 128 . 1 1 1 A 12 12 GLY H H 12 7.130 7.580 -0.450 1 1 129 . 1 1 1 A 12 12 GLY HA2 H 12 3.820 3.922 -0.102 1 1 130 . 1 1 1 A 12 12 GLY HA3 H 12 4.270 4.099 0.171 1 1 131 . 1 1 1 A 12 12 GLY CA C 12 45.900 45.084 0.816 1 1 132 . 1 1 1 A 12 12 GLY N N 12 108.500 111.972 -3.472 1 1 133 . 1 1 1 A 13 13 LYS H H 13 9.070 8.654 0.416 1 1 134 . 1 1 1 A 13 13 LYS HA H 13 5.520 5.278 0.242 1 1 143 . 1 1 1 A 13 13 LYS CA C 13 54.300 54.749 -0.449 1 1 144 . 1 1 1 A 13 13 LYS CB C 13 38.300 36.277 2.023 1 1 148 . 1 1 1 A 13 13 LYS N N 13 121.300 120.626 0.674 1 1 149 . 1 1 1 A 14 14 PHE H H 14 9.370 9.039 0.331 1 1 150 . 1 1 1 A 14 14 PHE HA H 14 5.610 5.669 -0.059 1 1 158 . 1 1 1 A 14 14 PHE CA C 14 54.600 55.094 -0.494 1 1 159 . 1 1 1 A 14 14 PHE CB C 14 42.000 42.334 -0.334 1 1 163 . 1 1 1 A 14 14 PHE N N 14 118.100 119.282 -1.182 1 1 164 . 1 1 1 A 15 15 LEU H H 15 8.110 9.030 -0.920 1 1 165 . 1 1 1 A 15 15 LEU HA H 15 4.540 4.879 -0.339 1 1 175 . 1 1 1 A 15 15 LEU CA C 15 54.400 54.152 0.248 1 1 176 . 1 1 1 A 15 15 LEU CB C 15 43.200 42.890 0.310 1 1 180 . 1 1 1 A 15 15 LEU N N 15 123.800 124.719 -0.919 1 1 181 . 1 1 1 A 16 16 MET H H 16 8.440 9.060 -0.620 1 1 182 . 1 1 1 A 16 16 MET HA H 16 4.640 4.973 -0.333 1 1 190 . 1 1 1 A 16 16 MET CA C 16 53.800 54.201 -0.401 1 1 191 . 1 1 1 A 16 16 MET CB C 16 33.300 35.448 -2.148 1 1 194 . 1 1 1 A 16 16 MET N N 16 126.800 126.442 0.358 1 1 195 . 1 1 1 A 17 17 GLY H H 17 8.840 9.198 -0.358 1 1 196 . 1 1 1 A 17 17 GLY HA2 H 17 4.040 3.880 0.160 1 1 197 . 1 1 1 A 17 17 GLY HA3 H 17 3.640 3.882 -0.242 1 1 198 . 1 1 1 A 17 17 GLY CA C 17 47.200 46.648 0.552 1 1 199 . 1 1 1 A 17 17 GLY N N 17 116.800 113.769 3.031 1 1 200 . 1 1 1 A 18 18 ASP H H 18 8.590 8.524 0.066 1 1 201 . 1 1 1 A 18 18 ASP HA H 18 4.570 4.219 0.351 1 1 204 . 1 1 1 A 18 18 ASP CA C 18 53.600 55.705 -2.105 1 1 205 . 1 1 1 A 18 18 ASP CB C 18 40.800 39.477 1.323 1 1 206 . 1 1 1 A 18 18 ASP N N 18 124.100 113.154 10.946 1 1 207 . 1 1 1 A 19 19 LYS H H 19 7.700 7.430 0.270 1 1 208 . 1 1 1 A 19 19 LYS HA H 19 4.520 4.740 -0.220 1 1 217 . 1 1 1 A 19 19 LYS CA C 19 54.600 54.522 0.078 1 1 218 . 1 1 1 A 19 19 LYS CB C 19 34.800 35.129 -0.329 1 1 222 . 1 1 1 A 19 19 LYS N N 19 119.900 117.989 1.911 1 1 223 . 1 1 1 A 20 20 LEU H H 20 8.490 8.854 -0.364 1 1 224 . 1 1 1 A 20 20 LEU HA H 20 4.520 4.666 -0.146 1 1 234 . 1 1 1 A 20 20 LEU CA C 20 54.300 54.018 0.282 1 1 235 . 1 1 1 A 20 20 LEU CB C 20 42.300 41.756 0.544 1 1 239 . 1 1 1 A 20 20 LEU N N 20 125.400 124.517 0.883 1 1 240 . 1 1 1 A 21 21 GLN H H 21 9.000 8.314 0.686 1 1 241 . 1 1 1 A 21 21 GLN HA H 21 4.870 4.634 0.236 1 1 248 . 1 1 1 A 21 21 GLN CA C 21 51.300 51.986 -0.686 1 1 249 . 1 1 1 A 21 21 GLN CB C 21 30.600 28.821 1.779 1 1 251 . 1 1 1 A 21 21 GLN N N 21 125.900 123.976 1.924 1 1 253 . 1 1 1 A 22 22 PRO HA H 22 5.160 5.323 -0.163 1 1 260 . 1 1 1 A 22 22 PRO CA C 22 61.900 62.506 -0.606 1 1 261 . 1 1 1 A 22 22 PRO CB C 22 32.600 32.784 -0.184 1 1 264 . 1 1 1 A 23 23 PHE H H 23 8.310 8.959 -0.649 1 1 265 . 1 1 1 A 23 23 PHE HA H 23 5.200 5.432 -0.232 1 1 273 . 1 1 1 A 23 23 PHE CA C 23 56.900 55.920 0.980 1 1 274 . 1 1 1 A 23 23 PHE CB C 23 42.900 42.677 0.223 1 1 278 . 1 1 1 A 23 23 PHE N N 23 116.600 119.187 -2.587 1 1 279 . 1 1 1 A 24 24 THR H H 24 8.470 8.973 -0.503 1 1 280 . 1 1 1 A 24 24 THR HA H 24 5.150 5.153 -0.003 1 1 285 . 1 1 1 A 24 24 THR CA C 24 61.700 61.552 0.148 1 1 286 . 1 1 1 A 24 24 THR CB C 24 71.200 69.903 1.297 1 1 288 . 1 1 1 A 24 24 THR N N 24 117.200 115.569 1.631 1 1 289 . 1 1 1 A 25 25 LYS H H 25 9.660 9.565 0.095 1 1 290 . 1 1 1 A 25 25 LYS HA H 25 4.920 4.867 0.053 1 1 299 . 1 1 1 A 25 25 LYS CA C 25 53.800 55.612 -1.812 1 1 300 . 1 1 1 A 25 25 LYS CB C 25 36.900 33.472 3.428 1 1 304 . 1 1 1 A 25 25 LYS N N 25 127.300 126.968 0.332 1 1 305 . 1 1 1 A 26 26 GLU H H 26 8.830 9.040 -0.210 1 1 306 . 1 1 1 A 26 26 GLU HA H 26 5.550 4.720 0.830 1 1 311 . 1 1 1 A 26 26 GLU CA C 26 54.200 55.967 -1.767 1 1 312 . 1 1 1 A 26 26 GLU CB C 26 31.600 30.169 1.431 1 1 314 . 1 1 1 A 26 26 GLU N N 26 124.200 124.289 -0.089 1 1 315 . 1 1 1 A 27 27 LEU H H 27 9.080 8.731 0.349 1 1 316 . 1 1 1 A 27 27 LEU HA H 27 4.670 5.135 -0.465 1 1 326 . 1 1 1 A 27 27 LEU CA C 27 54.500 52.814 1.686 1 1 327 . 1 1 1 A 27 27 LEU CB C 27 45.100 45.486 -0.386 1 1 331 . 1 1 1 A 27 27 LEU N N 27 119.900 120.287 -0.387 1 1 332 . 1 1 1 A 28 28 ASN H H 28 8.580 8.967 -0.387 1 1 333 . 1 1 1 A 28 28 ASN HA H 28 5.590 5.470 0.120 1 1 338 . 1 1 1 A 28 28 ASN CA C 28 51.800 52.163 -0.363 1 1 339 . 1 1 1 A 28 28 ASN CB C 28 39.800 39.604 0.196 1 1 340 . 1 1 1 A 28 28 ASN N N 28 118.300 119.923 -1.623 1 1 342 . 1 1 1 A 29 29 ALA H H 29 8.860 9.245 -0.385 1 1 343 . 1 1 1 A 29 29 ALA HA H 29 4.540 4.826 -0.286 1 1 347 . 1 1 1 A 29 29 ALA CA C 29 51.700 51.221 0.479 1 1 348 . 1 1 1 A 29 29 ALA CB C 29 21.700 22.138 -0.438 1 1 349 . 1 1 1 A 29 29 ALA N N 29 123.700 124.159 -0.459 1 1 350 . 1 1 1 A 30 30 ILE H H 30 8.790 8.457 0.333 1 1 351 . 1 1 1 A 30 30 ILE HA H 30 4.220 4.274 -0.054 1 1 361 . 1 1 1 A 30 30 ILE CA C 30 62.700 62.483 0.217 1 1 362 . 1 1 1 A 30 30 ILE CB C 30 38.200 38.716 -0.516 1 1 366 . 1 1 1 A 30 30 ILE N N 30 118.700 117.690 1.010 1 1 367 . 1 1 1 A 31 31 ARG H H 31 7.570 7.711 -0.141 1 1 368 . 1 1 1 A 31 31 ARG HA H 31 4.710 4.595 0.115 1 1 375 . 1 1 1 A 31 31 ARG CA C 31 54.000 54.315 -0.315 1 1 376 . 1 1 1 A 31 31 ARG CB C 31 32.700 32.049 0.651 1 1 379 . 1 1 1 A 31 31 ARG N N 31 114.200 118.362 -4.162 1 1 380 . 1 1 1 A 32 32 GLU H H 32 9.230 8.922 0.308 1 1 381 . 1 1 1 A 32 32 GLU HA H 32 2.910 3.374 -0.464 1 1 386 . 1 1 1 A 32 32 GLU CA C 32 59.600 59.232 0.368 1 1 387 . 1 1 1 A 32 32 GLU CB C 32 29.200 29.163 0.037 1 1 389 . 1 1 1 A 32 32 GLU N N 32 123.600 120.153 3.447 1 1 390 . 1 1 1 A 33 33 GLU H H 33 9.420 8.455 0.965 1 1 391 . 1 1 1 A 33 33 GLU HA H 33 4.040 4.171 -0.131 1 1 396 . 1 1 1 A 33 33 GLU CA C 33 59.600 59.417 0.183 1 1 397 . 1 1 1 A 33 33 GLU CB C 33 28.800 29.349 -0.549 1 1 399 . 1 1 1 A 33 33 GLU N N 33 115.500 120.715 -5.215 1 1 400 . 1 1 1 A 34 34 GLU H H 34 7.410 7.618 -0.208 1 1 401 . 1 1 1 A 34 34 GLU HA H 34 4.200 4.096 0.104 1 1 406 . 1 1 1 A 34 34 GLU CA C 34 57.200 59.008 -1.808 1 1 407 . 1 1 1 A 34 34 GLU CB C 34 30.700 29.846 0.854 1 1 409 . 1 1 1 A 34 34 GLU N N 34 116.100 120.145 -4.045 1 1 410 . 1 1 1 A 35 35 ILE H H 35 7.600 7.599 0.001 1 1 411 . 1 1 1 A 35 35 ILE HA H 35 3.300 3.548 -0.248 1 1 421 . 1 1 1 A 35 35 ILE CA C 35 63.900 65.308 -1.408 1 1 422 . 1 1 1 A 35 35 ILE CB C 35 37.300 37.374 -0.074 1 1 426 . 1 1 1 A 35 35 ILE N N 35 116.400 120.476 -4.076 1 1 427 . 1 1 1 A 36 36 TYR H H 36 6.790 7.522 -0.732 1 1 428 . 1 1 1 A 36 36 TYR HA H 36 3.350 3.995 -0.645 1 1 435 . 1 1 1 A 36 36 TYR CA C 36 62.200 60.860 1.340 1 1 436 . 1 1 1 A 36 36 TYR CB C 36 37.000 38.340 -1.340 1 1 439 . 1 1 1 A 36 36 TYR N N 36 115.800 119.955 -4.155 1 1 440 . 1 1 1 A 37 37 GLU H H 37 8.290 8.477 -0.187 1 1 441 . 1 1 1 A 37 37 GLU HA H 37 4.120 4.085 0.035 1 1 446 . 1 1 1 A 37 37 GLU CA C 37 59.100 60.158 -1.058 1 1 447 . 1 1 1 A 37 37 GLU CB C 37 28.800 29.373 -0.573 1 1 449 . 1 1 1 A 37 37 GLU N N 37 115.600 119.370 -3.770 1 1 450 . 1 1 1 A 38 38 ARG H H 38 7.510 8.059 -0.549 1 1 451 . 1 1 1 A 38 38 ARG HA H 38 4.070 4.102 -0.032 1 1 458 . 1 1 1 A 38 38 ARG CA C 38 58.500 58.915 -0.415 1 1 459 . 1 1 1 A 38 38 ARG CB C 38 29.600 30.084 -0.484 1 1 462 . 1 1 1 A 38 38 ARG N N 38 118.100 119.868 -1.768 1 1 463 . 1 1 1 A 39 39 LEU H H 39 8.150 8.127 0.023 1 1 464 . 1 1 1 A 39 39 LEU HA H 39 3.850 4.020 -0.170 1 1 474 . 1 1 1 A 39 39 LEU CA C 39 57.400 57.872 -0.472 1 1 475 . 1 1 1 A 39 39 LEU CB C 39 41.100 42.104 -1.004 1 1 479 . 1 1 1 A 39 39 LEU N N 39 120.800 118.866 1.934 1 1 480 . 1 1 1 A 40 40 TYR H H 40 8.730 8.048 0.682 1 1 481 . 1 1 1 A 40 40 TYR HA H 40 4.480 4.465 0.015 1 1 488 . 1 1 1 A 40 40 TYR CA C 40 59.700 60.528 -0.828 1 1 489 . 1 1 1 A 40 40 TYR CB C 40 36.400 37.426 -1.026 1 1 492 . 1 1 1 A 40 40 TYR N N 40 117.900 118.826 -0.926 1 1 493 . 1 1 1 A 41 41 SER H H 41 8.350 8.055 0.295 1 1 494 . 1 1 1 A 41 41 SER HA H 41 4.340 4.235 0.105 1 1 497 . 1 1 1 A 41 41 SER CA C 41 61.400 61.560 -0.160 1 1 498 . 1 1 1 A 41 41 SER CB C 41 62.600 62.769 -0.169 1 1 499 . 1 1 1 A 41 41 SER N N 41 115.500 116.319 -0.819 1 1 500 . 1 1 1 A 42 42 GLU H H 42 7.860 8.287 -0.427 1 1 501 . 1 1 1 A 42 42 GLU HA H 42 4.070 3.888 0.182 1 1 506 . 1 1 1 A 42 42 GLU CA C 42 59.200 59.365 -0.165 1 1 507 . 1 1 1 A 42 42 GLU CB C 42 28.900 29.118 -0.218 1 1 509 . 1 1 1 A 42 42 GLU N N 42 123.300 121.057 2.243 1 1 510 . 1 1 1 A 43 43 PHE H H 43 8.440 8.551 -0.111 1 1 511 . 1 1 1 A 43 43 PHE HA H 43 4.150 4.194 -0.044 1 1 519 . 1 1 1 A 43 43 PHE CA C 43 61.700 59.043 2.657 1 1 520 . 1 1 1 A 43 43 PHE CB C 43 37.700 37.736 -0.036 1 1 524 . 1 1 1 A 43 43 PHE N N 43 117.200 119.009 -1.809 1 1 525 . 1 1 1 A 44 44 GLY H H 44 8.360 8.136 0.224 1 1 526 . 1 1 1 A 44 44 GLY HA2 H 44 3.930 3.879 0.051 1 1 527 . 1 1 1 A 44 44 GLY HA3 H 44 3.930 3.887 0.043 1 1 528 . 1 1 1 A 44 44 GLY CA C 44 47.100 47.497 -0.397 1 1 529 . 1 1 1 A 44 44 GLY N N 44 107.400 107.899 -0.499 1 1 530 . 1 1 1 A 45 45 SER H H 45 8.150 8.134 0.016 1 1 531 . 1 1 1 A 45 45 SER HA H 45 4.300 4.190 0.110 1 1 534 . 1 1 1 A 45 45 SER CA C 45 60.400 61.171 -0.771 1 1 535 . 1 1 1 A 45 45 SER CB C 45 63.000 63.284 -0.284 1 1 536 . 1 1 1 A 45 45 SER N N 45 116.100 117.265 -1.165 1 1 537 . 1 1 1 A 46 46 LYS H H 46 8.330 8.408 -0.078 1 1 538 . 1 1 1 A 46 46 LYS HA H 46 4.090 4.041 0.049 1 1 547 . 1 1 1 A 46 46 LYS CA C 46 57.800 58.893 -1.093 1 1 548 . 1 1 1 A 46 46 LYS CB C 46 32.400 31.995 0.405 1 1 552 . 1 1 1 A 46 46 LYS N N 46 119.300 119.623 -0.323 1 1 553 . 1 1 1 A 47 47 HIS H H 47 7.020 7.576 -0.556 1 1 554 . 1 1 1 A 47 47 HIS HA H 47 4.870 4.583 0.287 1 1 558 . 1 1 1 A 47 47 HIS CA C 47 55.000 56.901 -1.901 1 1 559 . 1 1 1 A 47 47 HIS CB C 47 31.400 30.809 0.591 1 1 561 . 1 1 1 A 47 47 HIS N N 47 112.700 118.865 -6.165 1 1 562 . 1 1 1 A 48 48 ARG H H 48 7.470 7.689 -0.219 1 1 563 . 1 1 1 A 48 48 ARG HA H 48 4.220 4.270 -0.050 1 1 570 . 1 1 1 A 48 48 ARG CA C 48 56.800 57.204 -0.404 1 1 571 . 1 1 1 A 48 48 ARG CB C 48 26.600 26.947 -0.347 1 1 574 . 1 1 1 A 48 48 ARG N N 48 115.600 117.457 -1.857 1 1 575 . 1 1 1 A 49 49 VAL H H 49 7.620 8.060 -0.440 1 1 576 . 1 1 1 A 49 49 VAL HA H 49 4.630 4.185 0.445 1 1 584 . 1 1 1 A 49 49 VAL CA C 49 58.500 59.752 -1.252 1 1 585 . 1 1 1 A 49 49 VAL CB C 49 33.800 32.366 1.434 1 1 588 . 1 1 1 A 49 49 VAL N N 49 119.500 120.317 -0.817 1 1 589 . 1 1 1 A 50 50 PRO HA H 50 4.530 4.645 -0.115 1 1 596 . 1 1 1 A 50 50 PRO CA C 50 61.700 62.935 -1.235 1 1 597 . 1 1 1 A 50 50 PRO CB C 50 32.300 32.185 0.115 1 1 600 . 1 1 1 A 51 51 ARG H H 51 8.200 8.955 -0.755 1 1 601 . 1 1 1 A 51 51 ARG HA H 51 3.750 3.858 -0.108 1 1 608 . 1 1 1 A 51 51 ARG CA C 51 59.100 59.300 -0.200 1 1 609 . 1 1 1 A 51 51 ARG CB C 51 29.200 29.927 -0.727 1 1 612 . 1 1 1 A 51 51 ARG N N 51 120.200 124.971 -4.771 1 1 613 . 1 1 1 A 52 52 SER H H 52 7.840 8.044 -0.204 1 1 614 . 1 1 1 A 52 52 SER HA H 52 4.170 4.181 -0.011 1 1 617 . 1 1 1 A 52 52 SER CA C 52 59.400 60.418 -1.018 1 1 618 . 1 1 1 A 52 52 SER CB C 52 62.200 62.657 -0.457 1 1 619 . 1 1 1 A 52 52 SER N N 52 110.900 113.829 -2.929 1 1 620 . 1 1 1 A 53 53 LYS H H 53 7.930 7.630 0.300 1 1 621 . 1 1 1 A 53 53 LYS HA H 53 4.470 4.350 0.120 1 1 630 . 1 1 1 A 53 53 LYS CA C 53 55.100 56.206 -1.106 1 1 631 . 1 1 1 A 53 53 LYS CB C 53 32.500 33.185 -0.685 1 1 635 . 1 1 1 A 53 53 LYS N N 53 120.400 117.628 2.772 1 1 636 . 1 1 1 A 54 54 VAL H H 54 7.460 7.576 -0.116 1 1 637 . 1 1 1 A 54 54 VAL HA H 54 4.150 4.161 -0.011 1 1 645 . 1 1 1 A 54 54 VAL CA C 54 62.300 62.144 0.156 1 1 646 . 1 1 1 A 54 54 VAL CB C 54 33.100 32.022 1.078 1 1 649 . 1 1 1 A 54 54 VAL N N 54 120.300 120.462 -0.162 1 1 650 . 1 1 1 A 55 55 LYS H H 55 9.260 9.261 -0.001 1 1 651 . 1 1 1 A 55 55 LYS HA H 55 4.760 4.961 -0.201 1 1 660 . 1 1 1 A 55 55 LYS CA C 55 54.000 55.010 -1.010 1 1 661 . 1 1 1 A 55 55 LYS CB C 55 33.600 33.962 -0.362 1 1 665 . 1 1 1 A 55 55 LYS N N 55 128.300 128.906 -0.606 1 1 666 . 1 1 1 A 56 56 ILE H H 56 8.910 9.021 -0.111 1 1 667 . 1 1 1 A 56 56 ILE HA H 56 3.840 4.215 -0.375 1 1 677 . 1 1 1 A 56 56 ILE CA C 56 63.100 61.597 1.503 1 1 678 . 1 1 1 A 56 56 ILE CB C 56 37.900 37.854 0.046 1 1 682 . 1 1 1 A 56 56 ILE N N 56 127.100 128.162 -1.062 1 1 683 . 1 1 1 A 57 57 GLU H H 57 9.080 8.847 0.233 1 1 684 . 1 1 1 A 57 57 GLU HA H 57 4.480 4.697 -0.217 1 1 689 . 1 1 1 A 57 57 GLU CA C 57 57.100 57.092 0.008 1 1 690 . 1 1 1 A 57 57 GLU CB C 57 31.600 32.051 -0.451 1 1 692 . 1 1 1 A 57 57 GLU N N 57 126.800 127.040 -0.240 1 1 693 . 1 1 1 A 58 58 GLU H H 58 8.090 7.837 0.253 1 1 694 . 1 1 1 A 58 58 GLU HA H 58 4.650 4.959 -0.309 1 1 699 . 1 1 1 A 58 58 GLU CA C 58 55.900 55.526 0.374 1 1 700 . 1 1 1 A 58 58 GLU CB C 58 33.700 33.222 0.478 1 1 702 . 1 1 1 A 58 58 GLU N N 58 118.200 119.645 -1.445 1 1 703 . 1 1 1 A 59 59 ILE H H 59 8.530 9.003 -0.473 1 1 704 . 1 1 1 A 59 59 ILE HA H 59 4.670 4.763 -0.093 1 1 714 . 1 1 1 A 59 59 ILE CA C 59 61.100 60.883 0.217 1 1 715 . 1 1 1 A 59 59 ILE CB C 59 41.000 40.124 0.876 1 1 719 . 1 1 1 A 59 59 ILE N N 59 122.900 125.532 -2.632 1 1 720 . 1 1 1 A 60 60 GLU H H 60 8.900 9.182 -0.282 1 1 721 . 1 1 1 A 60 60 GLU HA H 60 4.850 4.996 -0.146 1 1 726 . 1 1 1 A 60 60 GLU CA C 60 54.100 54.626 -0.526 1 1 727 . 1 1 1 A 60 60 GLU CB C 60 33.500 31.864 1.636 1 1 729 . 1 1 1 A 60 60 GLU N N 60 126.500 129.247 -2.747 1 1 730 . 1 1 1 A 61 61 GLU H H 61 8.970 8.905 0.065 1 1 731 . 1 1 1 A 61 61 GLU HA H 61 4.460 4.544 -0.084 1 1 736 . 1 1 1 A 61 61 GLU CA C 61 56.000 56.706 -0.706 1 1 737 . 1 1 1 A 61 61 GLU CB C 61 29.300 30.097 -0.797 1 1 739 . 1 1 1 A 61 61 GLU N N 61 127.000 128.609 -1.609 1 1 740 . 1 1 1 A 62 62 ILE H H 62 8.450 9.042 -0.592 1 1 741 . 1 1 1 A 62 62 ILE HA H 62 4.680 5.023 -0.343 1 1 751 . 1 1 1 A 62 62 ILE CA C 62 59.000 58.851 0.149 1 1 752 . 1 1 1 A 62 62 ILE CB C 62 40.700 41.055 -0.355 1 1 756 . 1 1 1 A 62 62 ILE N N 62 121.200 121.835 -0.635 1 1 757 . 1 1 1 A 63 63 SER H H 63 8.450 8.721 -0.271 1 1 758 . 1 1 1 A 63 63 SER HA H 63 4.790 4.747 0.043 1 1 761 . 1 1 1 A 63 63 SER CA C 63 55.900 56.898 -0.998 1 1 762 . 1 1 1 A 63 63 SER CB C 63 63.400 63.230 0.170 1 1 763 . 1 1 1 A 63 63 SER N N 63 117.300 118.012 -0.712 1 1 764 . 1 1 1 A 64 64 PRO HA H 64 4.030 4.321 -0.291 1 1 771 . 1 1 1 A 64 64 PRO CA C 64 65.100 65.654 -0.554 1 1 772 . 1 1 1 A 64 64 PRO CB C 64 31.600 31.699 -0.099 1 1 775 . 1 1 1 A 65 65 GLU H H 65 8.500 9.046 -0.546 1 1 776 . 1 1 1 A 65 65 GLU HA H 65 4.050 4.151 -0.101 1 1 781 . 1 1 1 A 65 65 GLU CA C 65 58.200 57.948 0.252 1 1 782 . 1 1 1 A 65 65 GLU CB C 65 28.900 28.622 0.278 1 1 784 . 1 1 1 A 65 65 GLU N N 65 114.800 115.971 -1.171 1 1 785 . 1 1 1 A 66 66 GLU H H 66 7.860 7.489 0.371 1 1 786 . 1 1 1 A 66 66 GLU HA H 66 4.220 4.339 -0.119 1 1 791 . 1 1 1 A 66 66 GLU CA C 66 55.800 56.712 -0.912 1 1 792 . 1 1 1 A 66 66 GLU CB C 66 31.100 30.272 0.828 1 1 794 . 1 1 1 A 66 66 GLU N N 66 118.200 118.209 -0.009 1 1 795 . 1 1 1 A 67 67 VAL H H 67 7.030 7.402 -0.372 1 1 796 . 1 1 1 A 67 67 VAL HA H 67 3.600 3.916 -0.316 1 1 804 . 1 1 1 A 67 67 VAL CA C 67 63.100 63.620 -0.520 1 1 805 . 1 1 1 A 67 67 VAL CB C 67 32.400 32.218 0.182 1 1 808 . 1 1 1 A 67 67 VAL N N 67 120.700 121.006 -0.306 1 1 809 . 1 1 1 A 68 68 GLN H H 68 10.280 8.945 1.335 1 1 810 . 1 1 1 A 68 68 GLN HA H 68 4.330 4.319 0.011 1 1 817 . 1 1 1 A 68 68 GLN CA C 68 55.500 57.714 -2.214 1 1 818 . 1 1 1 A 68 68 GLN CB C 68 30.600 29.364 1.236 1 1 820 . 1 1 1 A 68 68 GLN N N 68 127.700 125.926 1.774 1 1 822 . 1 1 1 A 69 69 ASP H H 69 8.860 7.549 1.311 1 1 823 . 1 1 1 A 69 69 ASP HA H 69 4.760 4.680 0.080 1 1 826 . 1 1 1 A 69 69 ASP CA C 69 52.100 52.087 0.013 1 1 827 . 1 1 1 A 69 69 ASP CB C 69 42.000 41.930 0.070 1 1 828 . 1 1 1 A 69 69 ASP N N 69 125.600 118.723 6.877 1 1 829 . 1 1 1 A 70 70 PRO HA H 70 4.170 4.352 -0.182 1 1 836 . 1 1 1 A 70 70 PRO CA C 70 64.600 64.989 -0.389 1 1 837 . 1 1 1 A 70 70 PRO CB C 70 32.200 32.130 0.070 1 1 840 . 1 1 1 A 71 71 VAL H H 71 8.250 6.752 1.498 1 1 841 . 1 1 1 A 71 71 VAL HA H 71 3.740 3.746 -0.006 1 1 849 . 1 1 1 A 71 71 VAL CA C 71 65.400 65.642 -0.242 1 1 850 . 1 1 1 A 71 71 VAL CB C 71 31.300 31.820 -0.520 1 1 853 . 1 1 1 A 71 71 VAL N N 71 120.900 116.503 4.397 1 1 854 . 1 1 1 A 72 72 VAL H H 72 7.490 8.110 -0.620 1 1 855 . 1 1 1 A 72 72 VAL HA H 72 3.660 3.498 0.162 1 1 863 . 1 1 1 A 72 72 VAL CA C 72 65.100 66.785 -1.685 1 1 864 . 1 1 1 A 72 72 VAL CB C 72 31.400 31.281 0.119 1 1 867 . 1 1 1 A 72 72 VAL N N 72 122.000 119.964 2.036 1 1 868 . 1 1 1 A 73 73 LYS H H 73 8.440 7.964 0.476 1 1 869 . 1 1 1 A 73 73 LYS HA H 73 3.730 3.910 -0.180 1 1 878 . 1 1 1 A 73 73 LYS CA C 73 59.200 59.015 0.185 1 1 879 . 1 1 1 A 73 73 LYS CB C 73 32.600 32.204 0.396 1 1 883 . 1 1 1 A 73 73 LYS N N 73 120.600 120.649 -0.049 1 1 884 . 1 1 1 A 74 74 ALA H H 74 7.460 7.872 -0.412 1 1 885 . 1 1 1 A 74 74 ALA HA H 74 4.120 4.063 0.057 1 1 889 . 1 1 1 A 74 74 ALA CA C 74 53.900 54.931 -1.031 1 1 890 . 1 1 1 A 74 74 ALA CB C 74 17.900 18.489 -0.589 1 1 891 . 1 1 1 A 74 74 ALA N N 74 119.000 121.556 -2.556 1 1 892 . 1 1 1 A 75 75 LEU H H 75 7.600 8.012 -0.412 1 1 893 . 1 1 1 A 75 75 LEU HA H 75 4.130 3.991 0.139 1 1 903 . 1 1 1 A 75 75 LEU CA C 75 57.200 57.906 -0.706 1 1 904 . 1 1 1 A 75 75 LEU CB C 75 41.900 41.695 0.205 1 1 908 . 1 1 1 A 75 75 LEU N N 75 119.700 120.362 -0.662 1 1 909 . 1 1 1 A 76 76 VAL H H 76 8.120 8.191 -0.071 1 1 910 . 1 1 1 A 76 76 VAL HA H 76 3.830 3.460 0.370 1 1 918 . 1 1 1 A 76 76 VAL CA C 76 64.200 66.594 -2.394 1 1 919 . 1 1 1 A 76 76 VAL CB C 76 31.600 31.242 0.358 1 1 922 . 1 1 1 A 76 76 VAL N N 76 116.600 119.435 -2.835 1 1 923 . 1 1 1 A 77 77 GLN H H 77 7.950 7.694 0.256 1 1 924 . 1 1 1 A 77 77 GLN HA H 77 4.140 4.141 -0.001 1 1 931 . 1 1 1 A 77 77 GLN CA C 77 57.400 58.418 -1.018 1 1 932 . 1 1 1 A 77 77 GLN CB C 77 28.500 28.599 -0.099 1 1 934 . 1 1 1 A 77 77 GLN N N 77 119.700 118.308 1.392 1 1 936 . 1 1 1 A 78 78 ARG H H 78 7.880 8.371 -0.491 1 1 937 . 1 1 1 A 78 78 ARG HA H 78 4.200 4.103 0.097 1 1 944 . 1 1 1 A 78 78 ARG CA C 78 57.200 58.294 -1.094 1 1 945 . 1 1 1 A 78 78 ARG CB C 78 30.100 29.312 0.788 1 1 948 . 1 1 1 A 78 78 ARG N N 78 119.700 118.402 1.298 1 1 949 . 1 1 1 A 79 79 LEU H H 79 8.060 7.403 0.657 1 1 950 . 1 1 1 A 79 79 LEU HA H 79 4.210 4.482 -0.272 1 1 960 . 1 1 1 A 79 79 LEU CA C 79 55.700 54.365 1.335 1 1 961 . 1 1 1 A 79 79 LEU CB C 79 41.900 41.970 -0.070 1 1 965 . 1 1 1 A 79 79 LEU N N 79 121.100 114.303 6.797 1 1 966 . 1 1 1 A 80 80 GLU H H 80 8.120 7.345 0.775 1 1 967 . 1 1 1 A 80 80 GLU HA H 80 4.160 4.410 -0.250 1 1 972 . 1 1 1 A 80 80 GLU CA C 80 56.700 54.679 2.021 1 1 973 . 1 1 1 A 80 80 GLU CB C 80 29.900 31.055 -1.155 1 1 975 . 1 1 1 A 80 80 GLU N N 80 119.500 119.578 -0.078 1 1 976 . 1 1 1 A 81 81 HIS H H 81 8.080 8.692 -0.612 1 1 1 . 2 1 1 A 3 3 MET H H 3 8.510 8.173 0.337 1 1 2 . 2 1 1 A 3 3 MET HA H 3 4.470 4.352 0.118 1 1 7 . 2 1 1 A 3 3 MET CA C 3 55.200 56.459 -1.259 1 1 8 . 2 1 1 A 3 3 MET CB C 3 33.400 33.502 -0.102 1 1 10 . 2 1 1 A 3 3 MET N N 3 122.300 121.095 1.205 1 1 11 . 2 1 1 A 4 4 LYS H H 4 8.510 8.575 -0.065 1 1 12 . 2 1 1 A 4 4 LYS HA H 4 4.330 4.399 -0.069 1 1 21 . 2 1 1 A 4 4 LYS CA C 4 56.000 56.359 -0.359 1 1 22 . 2 1 1 A 4 4 LYS CB C 4 32.800 32.595 0.205 1 1 26 . 2 1 1 A 4 4 LYS N N 4 123.000 125.227 -2.227 1 1 27 . 2 1 1 A 5 5 THR H H 5 7.980 8.372 -0.392 1 1 28 . 2 1 1 A 5 5 THR HA H 5 4.170 4.462 -0.292 1 1 33 . 2 1 1 A 5 5 THR CA C 5 62.100 62.935 -0.835 1 1 34 . 2 1 1 A 5 5 THR CB C 5 69.300 69.911 -0.611 1 1 36 . 2 1 1 A 5 5 THR N N 5 115.200 117.046 -1.846 1 1 37 . 2 1 1 A 6 6 LYS H H 6 8.280 8.336 -0.056 1 1 38 . 2 1 1 A 6 6 LYS HA H 6 4.380 4.505 -0.125 1 1 47 . 2 1 1 A 6 6 LYS CA C 6 55.200 55.320 -0.120 1 1 48 . 2 1 1 A 6 6 LYS CB C 6 35.800 33.666 2.134 1 1 52 . 2 1 1 A 6 6 LYS N N 6 124.200 127.020 -2.820 1 1 53 . 2 1 1 A 7 7 ILE H H 7 8.280 8.108 0.172 1 1 54 . 2 1 1 A 7 7 ILE HA H 7 4.490 4.672 -0.182 1 1 64 . 2 1 1 A 7 7 ILE CA C 7 59.700 60.249 -0.549 1 1 65 . 2 1 1 A 7 7 ILE CB C 7 38.500 39.160 -0.660 1 1 69 . 2 1 1 A 7 7 ILE N N 7 120.100 123.339 -3.239 1 1 70 . 2 1 1 A 8 8 PHE H H 8 8.940 9.630 -0.690 1 1 71 . 2 1 1 A 8 8 PHE HA H 8 5.280 5.523 -0.243 1 1 79 . 2 1 1 A 8 8 PHE CA C 8 55.800 56.292 -0.492 1 1 80 . 2 1 1 A 8 8 PHE CB C 8 42.600 41.883 0.717 1 1 84 . 2 1 1 A 8 8 PHE N N 8 122.300 126.634 -4.334 1 1 85 . 2 1 1 A 9 9 ARG H H 9 9.590 9.211 0.379 1 1 86 . 2 1 1 A 9 9 ARG HA H 9 5.080 4.693 0.387 1 1 93 . 2 1 1 A 9 9 ARG CA C 9 54.900 55.222 -0.322 1 1 94 . 2 1 1 A 9 9 ARG CB C 9 32.700 30.886 1.814 1 1 97 . 2 1 1 A 9 9 ARG N N 9 122.700 124.358 -1.658 1 1 98 . 2 1 1 A 10 10 VAL H H 10 9.660 9.081 0.579 1 1 99 . 2 1 1 A 10 10 VAL HA H 10 5.010 4.503 0.507 1 1 107 . 2 1 1 A 10 10 VAL CA C 10 60.000 62.130 -2.130 1 1 108 . 2 1 1 A 10 10 VAL CB C 10 34.100 32.151 1.949 1 1 111 . 2 1 1 A 10 10 VAL N N 10 129.100 126.706 2.394 1 1 112 . 2 1 1 A 11 11 LYS H H 11 8.930 9.142 -0.212 1 1 113 . 2 1 1 A 11 11 LYS HA H 11 5.040 5.017 0.023 1 1 122 . 2 1 1 A 11 11 LYS CA C 11 53.600 54.495 -0.895 1 1 123 . 2 1 1 A 11 11 LYS CB C 11 36.300 34.532 1.768 1 1 127 . 2 1 1 A 11 11 LYS N N 11 124.500 128.197 -3.697 1 1 128 . 2 1 1 A 12 12 GLY H H 12 7.130 7.652 -0.522 1 1 129 . 2 1 1 A 12 12 GLY HA2 H 12 3.820 3.864 -0.044 1 1 130 . 2 1 1 A 12 12 GLY HA3 H 12 4.270 4.111 0.159 1 1 131 . 2 1 1 A 12 12 GLY CA C 12 45.900 45.435 0.465 1 1 132 . 2 1 1 A 12 12 GLY N N 12 108.500 111.901 -3.401 1 1 133 . 2 1 1 A 13 13 LYS H H 13 9.070 8.813 0.257 1 1 134 . 2 1 1 A 13 13 LYS HA H 13 5.520 5.480 0.040 1 1 143 . 2 1 1 A 13 13 LYS CA C 13 54.300 54.614 -0.314 1 1 144 . 2 1 1 A 13 13 LYS CB C 13 38.300 36.893 1.407 1 1 148 . 2 1 1 A 13 13 LYS N N 13 121.300 120.447 0.853 1 1 149 . 2 1 1 A 14 14 PHE H H 14 9.370 8.930 0.440 1 1 150 . 2 1 1 A 14 14 PHE HA H 14 5.610 5.829 -0.219 1 1 158 . 2 1 1 A 14 14 PHE CA C 14 54.600 55.128 -0.528 1 1 159 . 2 1 1 A 14 14 PHE CB C 14 42.000 42.574 -0.574 1 1 163 . 2 1 1 A 14 14 PHE N N 14 118.100 118.850 -0.750 1 1 164 . 2 1 1 A 15 15 LEU H H 15 8.110 8.698 -0.588 1 1 165 . 2 1 1 A 15 15 LEU HA H 15 4.540 4.618 -0.078 1 1 175 . 2 1 1 A 15 15 LEU CA C 15 54.400 54.593 -0.193 1 1 176 . 2 1 1 A 15 15 LEU CB C 15 43.200 42.637 0.563 1 1 180 . 2 1 1 A 15 15 LEU N N 15 123.800 123.582 0.218 1 1 181 . 2 1 1 A 16 16 MET H H 16 8.440 8.912 -0.472 1 1 182 . 2 1 1 A 16 16 MET HA H 16 4.640 4.915 -0.275 1 1 190 . 2 1 1 A 16 16 MET CA C 16 53.800 54.191 -0.391 1 1 191 . 2 1 1 A 16 16 MET CB C 16 33.300 35.332 -2.032 1 1 194 . 2 1 1 A 16 16 MET N N 16 126.800 126.482 0.318 1 1 195 . 2 1 1 A 17 17 GLY H H 17 8.840 9.158 -0.318 1 1 196 . 2 1 1 A 17 17 GLY HA2 H 17 4.040 3.850 0.190 1 1 197 . 2 1 1 A 17 17 GLY HA3 H 17 3.640 3.864 -0.224 1 1 198 . 2 1 1 A 17 17 GLY CA C 17 47.200 46.522 0.678 1 1 199 . 2 1 1 A 17 17 GLY N N 17 116.800 113.907 2.893 1 1 200 . 2 1 1 A 18 18 ASP H H 18 8.590 8.496 0.094 1 1 201 . 2 1 1 A 18 18 ASP HA H 18 4.570 4.188 0.382 1 1 204 . 2 1 1 A 18 18 ASP CA C 18 53.600 55.698 -2.098 1 1 205 . 2 1 1 A 18 18 ASP CB C 18 40.800 39.520 1.280 1 1 206 . 2 1 1 A 18 18 ASP N N 18 124.100 113.261 10.839 1 1 207 . 2 1 1 A 19 19 LYS H H 19 7.700 7.446 0.254 1 1 208 . 2 1 1 A 19 19 LYS HA H 19 4.520 4.803 -0.283 1 1 217 . 2 1 1 A 19 19 LYS CA C 19 54.600 54.405 0.195 1 1 218 . 2 1 1 A 19 19 LYS CB C 19 34.800 35.505 -0.705 1 1 222 . 2 1 1 A 19 19 LYS N N 19 119.900 118.241 1.659 1 1 223 . 2 1 1 A 20 20 LEU H H 20 8.490 8.990 -0.500 1 1 224 . 2 1 1 A 20 20 LEU HA H 20 4.520 4.774 -0.254 1 1 234 . 2 1 1 A 20 20 LEU CA C 20 54.300 54.099 0.201 1 1 235 . 2 1 1 A 20 20 LEU CB C 20 42.300 42.298 0.002 1 1 239 . 2 1 1 A 20 20 LEU N N 20 125.400 123.533 1.867 1 1 240 . 2 1 1 A 21 21 GLN H H 21 9.000 8.227 0.773 1 1 241 . 2 1 1 A 21 21 GLN HA H 21 4.870 4.717 0.153 1 1 248 . 2 1 1 A 21 21 GLN CA C 21 51.300 52.118 -0.818 1 1 249 . 2 1 1 A 21 21 GLN CB C 21 30.600 29.073 1.527 1 1 251 . 2 1 1 A 21 21 GLN N N 21 125.900 124.185 1.715 1 1 253 . 2 1 1 A 22 22 PRO HA H 22 5.160 5.403 -0.243 1 1 260 . 2 1 1 A 22 22 PRO CA C 22 61.900 62.747 -0.847 1 1 261 . 2 1 1 A 22 22 PRO CB C 22 32.600 31.989 0.611 1 1 264 . 2 1 1 A 23 23 PHE H H 23 8.310 8.926 -0.616 1 1 265 . 2 1 1 A 23 23 PHE HA H 23 5.200 5.416 -0.216 1 1 273 . 2 1 1 A 23 23 PHE CA C 23 56.900 55.268 1.632 1 1 274 . 2 1 1 A 23 23 PHE CB C 23 42.900 42.537 0.363 1 1 278 . 2 1 1 A 23 23 PHE N N 23 116.600 118.586 -1.986 1 1 279 . 2 1 1 A 24 24 THR H H 24 8.470 9.010 -0.540 1 1 280 . 2 1 1 A 24 24 THR HA H 24 5.150 5.384 -0.234 1 1 285 . 2 1 1 A 24 24 THR CA C 24 61.700 61.782 -0.082 1 1 286 . 2 1 1 A 24 24 THR CB C 24 71.200 71.082 0.118 1 1 288 . 2 1 1 A 24 24 THR N N 24 117.200 113.916 3.284 1 1 289 . 2 1 1 A 25 25 LYS H H 25 9.660 9.340 0.320 1 1 290 . 2 1 1 A 25 25 LYS HA H 25 4.920 4.927 -0.007 1 1 299 . 2 1 1 A 25 25 LYS CA C 25 53.800 54.980 -1.180 1 1 300 . 2 1 1 A 25 25 LYS CB C 25 36.900 34.319 2.581 1 1 304 . 2 1 1 A 25 25 LYS N N 25 127.300 126.635 0.665 1 1 305 . 2 1 1 A 26 26 GLU H H 26 8.830 8.870 -0.040 1 1 306 . 2 1 1 A 26 26 GLU HA H 26 5.550 5.318 0.232 1 1 311 . 2 1 1 A 26 26 GLU CA C 26 54.200 56.023 -1.823 1 1 312 . 2 1 1 A 26 26 GLU CB C 26 31.600 30.835 0.765 1 1 314 . 2 1 1 A 26 26 GLU N N 26 124.200 124.079 0.121 1 1 315 . 2 1 1 A 27 27 LEU H H 27 9.080 9.040 0.040 1 1 316 . 2 1 1 A 27 27 LEU HA H 27 4.670 4.941 -0.271 1 1 326 . 2 1 1 A 27 27 LEU CA C 27 54.500 53.662 0.838 1 1 327 . 2 1 1 A 27 27 LEU CB C 27 45.100 45.765 -0.665 1 1 331 . 2 1 1 A 27 27 LEU N N 27 119.900 121.411 -1.511 1 1 332 . 2 1 1 A 28 28 ASN H H 28 8.580 8.813 -0.233 1 1 333 . 2 1 1 A 28 28 ASN HA H 28 5.590 5.443 0.147 1 1 338 . 2 1 1 A 28 28 ASN CA C 28 51.800 52.331 -0.531 1 1 339 . 2 1 1 A 28 28 ASN CB C 28 39.800 39.647 0.153 1 1 340 . 2 1 1 A 28 28 ASN N N 28 118.300 118.272 0.028 1 1 342 . 2 1 1 A 29 29 ALA H H 29 8.860 9.020 -0.160 1 1 343 . 2 1 1 A 29 29 ALA HA H 29 4.540 4.786 -0.246 1 1 347 . 2 1 1 A 29 29 ALA CA C 29 51.700 51.646 0.054 1 1 348 . 2 1 1 A 29 29 ALA CB C 29 21.700 22.699 -0.999 1 1 349 . 2 1 1 A 29 29 ALA N N 29 123.700 120.991 2.709 1 1 350 . 2 1 1 A 30 30 ILE H H 30 8.790 8.468 0.322 1 1 351 . 2 1 1 A 30 30 ILE HA H 30 4.220 3.996 0.224 1 1 361 . 2 1 1 A 30 30 ILE CA C 30 62.700 63.859 -1.159 1 1 362 . 2 1 1 A 30 30 ILE CB C 30 38.200 38.182 0.018 1 1 366 . 2 1 1 A 30 30 ILE N N 30 118.700 121.443 -2.743 1 1 367 . 2 1 1 A 31 31 ARG H H 31 7.570 7.691 -0.121 1 1 368 . 2 1 1 A 31 31 ARG HA H 31 4.710 4.698 0.012 1 1 375 . 2 1 1 A 31 31 ARG CA C 31 54.000 54.546 -0.546 1 1 376 . 2 1 1 A 31 31 ARG CB C 31 32.700 31.896 0.804 1 1 379 . 2 1 1 A 31 31 ARG N N 31 114.200 117.150 -2.950 1 1 380 . 2 1 1 A 32 32 GLU H H 32 9.230 9.044 0.186 1 1 381 . 2 1 1 A 32 32 GLU HA H 32 2.910 3.297 -0.387 1 1 386 . 2 1 1 A 32 32 GLU CA C 32 59.600 59.217 0.383 1 1 387 . 2 1 1 A 32 32 GLU CB C 32 29.200 29.134 0.066 1 1 389 . 2 1 1 A 32 32 GLU N N 32 123.600 120.450 3.150 1 1 390 . 2 1 1 A 33 33 GLU H H 33 9.420 8.290 1.130 1 1 391 . 2 1 1 A 33 33 GLU HA H 33 4.040 4.345 -0.305 1 1 396 . 2 1 1 A 33 33 GLU CA C 33 59.600 59.158 0.442 1 1 397 . 2 1 1 A 33 33 GLU CB C 33 28.800 29.183 -0.383 1 1 399 . 2 1 1 A 33 33 GLU N N 33 115.500 119.629 -4.129 1 1 400 . 2 1 1 A 34 34 GLU H H 34 7.410 8.037 -0.627 1 1 401 . 2 1 1 A 34 34 GLU HA H 34 4.200 4.290 -0.090 1 1 406 . 2 1 1 A 34 34 GLU CA C 34 57.200 57.523 -0.323 1 1 407 . 2 1 1 A 34 34 GLU CB C 34 30.700 29.799 0.901 1 1 409 . 2 1 1 A 34 34 GLU N N 34 116.100 118.134 -2.034 1 1 410 . 2 1 1 A 35 35 ILE H H 35 7.600 7.472 0.128 1 1 411 . 2 1 1 A 35 35 ILE HA H 35 3.300 3.705 -0.405 1 1 421 . 2 1 1 A 35 35 ILE CA C 35 63.900 64.329 -0.429 1 1 422 . 2 1 1 A 35 35 ILE CB C 35 37.300 37.353 -0.053 1 1 426 . 2 1 1 A 35 35 ILE N N 35 116.400 120.390 -3.990 1 1 427 . 2 1 1 A 36 36 TYR H H 36 6.790 8.135 -1.345 1 1 428 . 2 1 1 A 36 36 TYR HA H 36 3.350 3.853 -0.503 1 1 435 . 2 1 1 A 36 36 TYR CA C 36 62.200 60.707 1.493 1 1 436 . 2 1 1 A 36 36 TYR CB C 36 37.000 37.977 -0.977 1 1 439 . 2 1 1 A 36 36 TYR N N 36 115.800 119.742 -3.942 1 1 440 . 2 1 1 A 37 37 GLU H H 37 8.290 8.372 -0.082 1 1 441 . 2 1 1 A 37 37 GLU HA H 37 4.120 3.961 0.159 1 1 446 . 2 1 1 A 37 37 GLU CA C 37 59.100 59.880 -0.780 1 1 447 . 2 1 1 A 37 37 GLU CB C 37 28.800 29.409 -0.609 1 1 449 . 2 1 1 A 37 37 GLU N N 37 115.600 118.013 -2.413 1 1 450 . 2 1 1 A 38 38 ARG H H 38 7.510 7.472 0.038 1 1 451 . 2 1 1 A 38 38 ARG HA H 38 4.070 4.080 -0.010 1 1 458 . 2 1 1 A 38 38 ARG CA C 38 58.500 58.729 -0.229 1 1 459 . 2 1 1 A 38 38 ARG CB C 38 29.600 30.064 -0.464 1 1 462 . 2 1 1 A 38 38 ARG N N 38 118.100 119.454 -1.354 1 1 463 . 2 1 1 A 39 39 LEU H H 39 8.150 7.786 0.364 1 1 464 . 2 1 1 A 39 39 LEU HA H 39 3.850 4.086 -0.236 1 1 474 . 2 1 1 A 39 39 LEU CA C 39 57.400 57.903 -0.503 1 1 475 . 2 1 1 A 39 39 LEU CB C 39 41.100 42.036 -0.936 1 1 479 . 2 1 1 A 39 39 LEU N N 39 120.800 118.677 2.123 1 1 480 . 2 1 1 A 40 40 TYR H H 40 8.730 7.998 0.732 1 1 481 . 2 1 1 A 40 40 TYR HA H 40 4.480 4.322 0.158 1 1 488 . 2 1 1 A 40 40 TYR CA C 40 59.700 60.769 -1.069 1 1 489 . 2 1 1 A 40 40 TYR CB C 40 36.400 37.622 -1.222 1 1 492 . 2 1 1 A 40 40 TYR N N 40 117.900 118.741 -0.841 1 1 493 . 2 1 1 A 41 41 SER H H 41 8.350 8.027 0.323 1 1 494 . 2 1 1 A 41 41 SER HA H 41 4.340 4.197 0.143 1 1 497 . 2 1 1 A 41 41 SER CA C 41 61.400 61.690 -0.290 1 1 498 . 2 1 1 A 41 41 SER CB C 41 62.600 62.999 -0.399 1 1 499 . 2 1 1 A 41 41 SER N N 41 115.500 116.525 -1.025 1 1 500 . 2 1 1 A 42 42 GLU H H 42 7.860 8.120 -0.260 1 1 501 . 2 1 1 A 42 42 GLU HA H 42 4.070 3.917 0.153 1 1 506 . 2 1 1 A 42 42 GLU CA C 42 59.200 59.425 -0.225 1 1 507 . 2 1 1 A 42 42 GLU CB C 42 28.900 29.118 -0.218 1 1 509 . 2 1 1 A 42 42 GLU N N 42 123.300 121.188 2.112 1 1 510 . 2 1 1 A 43 43 PHE H H 43 8.440 8.627 -0.187 1 1 511 . 2 1 1 A 43 43 PHE HA H 43 4.150 4.337 -0.187 1 1 519 . 2 1 1 A 43 43 PHE CA C 43 61.700 58.645 3.055 1 1 520 . 2 1 1 A 43 43 PHE CB C 43 37.700 37.338 0.362 1 1 524 . 2 1 1 A 43 43 PHE N N 43 117.200 118.795 -1.595 1 1 525 . 2 1 1 A 44 44 GLY H H 44 8.360 8.311 0.049 1 1 526 . 2 1 1 A 44 44 GLY HA2 H 44 3.930 3.939 -0.009 1 1 527 . 2 1 1 A 44 44 GLY HA3 H 44 3.930 3.945 -0.015 1 1 528 . 2 1 1 A 44 44 GLY CA C 44 47.100 46.792 0.308 1 1 529 . 2 1 1 A 44 44 GLY N N 44 107.400 108.095 -0.695 1 1 530 . 2 1 1 A 45 45 SER H H 45 8.150 8.084 0.066 1 1 531 . 2 1 1 A 45 45 SER HA H 45 4.300 4.283 0.017 1 1 534 . 2 1 1 A 45 45 SER CA C 45 60.400 61.067 -0.667 1 1 535 . 2 1 1 A 45 45 SER CB C 45 63.000 63.431 -0.431 1 1 536 . 2 1 1 A 45 45 SER N N 45 116.100 116.772 -0.672 1 1 537 . 2 1 1 A 46 46 LYS H H 46 8.330 8.324 0.006 1 1 538 . 2 1 1 A 46 46 LYS HA H 46 4.090 3.936 0.154 1 1 547 . 2 1 1 A 46 46 LYS CA C 46 57.800 58.472 -0.672 1 1 548 . 2 1 1 A 46 46 LYS CB C 46 32.400 31.821 0.579 1 1 552 . 2 1 1 A 46 46 LYS N N 46 119.300 119.229 0.071 1 1 553 . 2 1 1 A 47 47 HIS H H 47 7.020 7.217 -0.197 1 1 554 . 2 1 1 A 47 47 HIS HA H 47 4.870 4.700 0.170 1 1 558 . 2 1 1 A 47 47 HIS CA C 47 55.000 55.592 -0.592 1 1 559 . 2 1 1 A 47 47 HIS CB C 47 31.400 30.520 0.880 1 1 561 . 2 1 1 A 47 47 HIS N N 47 112.700 116.145 -3.445 1 1 562 . 2 1 1 A 48 48 ARG H H 48 7.470 7.962 -0.492 1 1 563 . 2 1 1 A 48 48 ARG HA H 48 4.220 4.368 -0.148 1 1 570 . 2 1 1 A 48 48 ARG CA C 48 56.800 57.360 -0.560 1 1 571 . 2 1 1 A 48 48 ARG CB C 48 26.600 27.223 -0.623 1 1 574 . 2 1 1 A 48 48 ARG N N 48 115.600 115.695 -0.095 1 1 575 . 2 1 1 A 49 49 VAL H H 49 7.620 8.015 -0.395 1 1 576 . 2 1 1 A 49 49 VAL HA H 49 4.630 4.140 0.490 1 1 584 . 2 1 1 A 49 49 VAL CA C 49 58.500 60.503 -2.003 1 1 585 . 2 1 1 A 49 49 VAL CB C 49 33.800 32.409 1.391 1 1 588 . 2 1 1 A 49 49 VAL N N 49 119.500 120.145 -0.645 1 1 589 . 2 1 1 A 50 50 PRO HA H 50 4.530 4.737 -0.207 1 1 596 . 2 1 1 A 50 50 PRO CA C 50 61.700 61.914 -0.214 1 1 597 . 2 1 1 A 50 50 PRO CB C 50 32.300 32.961 -0.661 1 1 600 . 2 1 1 A 51 51 ARG H H 51 8.200 8.342 -0.142 1 1 601 . 2 1 1 A 51 51 ARG HA H 51 3.750 3.653 0.097 1 1 608 . 2 1 1 A 51 51 ARG CA C 51 59.100 58.268 0.832 1 1 609 . 2 1 1 A 51 51 ARG CB C 51 29.200 28.989 0.211 1 1 612 . 2 1 1 A 51 51 ARG N N 51 120.200 121.503 -1.303 1 1 613 . 2 1 1 A 52 52 SER H H 52 7.840 7.972 -0.132 1 1 614 . 2 1 1 A 52 52 SER HA H 52 4.170 4.214 -0.044 1 1 617 . 2 1 1 A 52 52 SER CA C 52 59.400 60.870 -1.470 1 1 618 . 2 1 1 A 52 52 SER CB C 52 62.200 63.253 -1.053 1 1 619 . 2 1 1 A 52 52 SER N N 52 110.900 115.715 -4.815 1 1 620 . 2 1 1 A 53 53 LYS H H 53 7.930 7.744 0.186 1 1 621 . 2 1 1 A 53 53 LYS HA H 53 4.470 4.384 0.086 1 1 630 . 2 1 1 A 53 53 LYS CA C 53 55.100 56.409 -1.309 1 1 631 . 2 1 1 A 53 53 LYS CB C 53 32.500 34.028 -1.528 1 1 635 . 2 1 1 A 53 53 LYS N N 53 120.400 117.694 2.706 1 1 636 . 2 1 1 A 54 54 VAL H H 54 7.460 7.314 0.146 1 1 637 . 2 1 1 A 54 54 VAL HA H 54 4.150 4.000 0.150 1 1 645 . 2 1 1 A 54 54 VAL CA C 54 62.300 63.061 -0.761 1 1 646 . 2 1 1 A 54 54 VAL CB C 54 33.100 32.455 0.645 1 1 649 . 2 1 1 A 54 54 VAL N N 54 120.300 120.415 -0.115 1 1 650 . 2 1 1 A 55 55 LYS H H 55 9.260 8.966 0.294 1 1 651 . 2 1 1 A 55 55 LYS HA H 55 4.760 4.968 -0.208 1 1 660 . 2 1 1 A 55 55 LYS CA C 55 54.000 54.888 -0.888 1 1 661 . 2 1 1 A 55 55 LYS CB C 55 33.600 35.981 -2.381 1 1 665 . 2 1 1 A 55 55 LYS N N 55 128.300 127.463 0.837 1 1 666 . 2 1 1 A 56 56 ILE H H 56 8.910 8.951 -0.041 1 1 667 . 2 1 1 A 56 56 ILE HA H 56 3.840 4.205 -0.365 1 1 677 . 2 1 1 A 56 56 ILE CA C 56 63.100 61.069 2.031 1 1 678 . 2 1 1 A 56 56 ILE CB C 56 37.900 38.093 -0.193 1 1 682 . 2 1 1 A 56 56 ILE N N 56 127.100 128.284 -1.184 1 1 683 . 2 1 1 A 57 57 GLU H H 57 9.080 9.192 -0.112 1 1 684 . 2 1 1 A 57 57 GLU HA H 57 4.480 4.561 -0.081 1 1 689 . 2 1 1 A 57 57 GLU CA C 57 57.100 57.795 -0.695 1 1 690 . 2 1 1 A 57 57 GLU CB C 57 31.600 30.802 0.798 1 1 692 . 2 1 1 A 57 57 GLU N N 57 126.800 126.012 0.788 1 1 693 . 2 1 1 A 58 58 GLU H H 58 8.090 8.001 0.089 1 1 694 . 2 1 1 A 58 58 GLU HA H 58 4.650 4.845 -0.195 1 1 699 . 2 1 1 A 58 58 GLU CA C 58 55.900 55.087 0.813 1 1 700 . 2 1 1 A 58 58 GLU CB C 58 33.700 33.428 0.272 1 1 702 . 2 1 1 A 58 58 GLU N N 58 118.200 116.713 1.487 1 1 703 . 2 1 1 A 59 59 ILE H H 59 8.530 8.872 -0.342 1 1 704 . 2 1 1 A 59 59 ILE HA H 59 4.670 4.658 0.012 1 1 714 . 2 1 1 A 59 59 ILE CA C 59 61.100 60.728 0.372 1 1 715 . 2 1 1 A 59 59 ILE CB C 59 41.000 40.298 0.702 1 1 719 . 2 1 1 A 59 59 ILE N N 59 122.900 125.241 -2.341 1 1 720 . 2 1 1 A 60 60 GLU H H 60 8.900 8.844 0.056 1 1 721 . 2 1 1 A 60 60 GLU HA H 60 4.850 4.519 0.331 1 1 726 . 2 1 1 A 60 60 GLU CA C 60 54.100 56.929 -2.829 1 1 727 . 2 1 1 A 60 60 GLU CB C 60 33.500 30.375 3.125 1 1 729 . 2 1 1 A 60 60 GLU N N 60 126.500 127.794 -1.294 1 1 730 . 2 1 1 A 61 61 GLU H H 61 8.970 8.626 0.344 1 1 731 . 2 1 1 A 61 61 GLU HA H 61 4.460 4.550 -0.090 1 1 736 . 2 1 1 A 61 61 GLU CA C 61 56.000 54.991 1.009 1 1 737 . 2 1 1 A 61 61 GLU CB C 61 29.300 30.798 -1.498 1 1 739 . 2 1 1 A 61 61 GLU N N 61 127.000 123.382 3.618 1 1 740 . 2 1 1 A 62 62 ILE H H 62 8.450 8.862 -0.412 1 1 741 . 2 1 1 A 62 62 ILE HA H 62 4.680 4.983 -0.303 1 1 751 . 2 1 1 A 62 62 ILE CA C 62 59.000 58.960 0.040 1 1 752 . 2 1 1 A 62 62 ILE CB C 62 40.700 40.515 0.185 1 1 756 . 2 1 1 A 62 62 ILE N N 62 121.200 122.575 -1.375 1 1 757 . 2 1 1 A 63 63 SER H H 63 8.450 8.846 -0.396 1 1 758 . 2 1 1 A 63 63 SER HA H 63 4.790 4.650 0.140 1 1 761 . 2 1 1 A 63 63 SER CA C 63 55.900 56.913 -1.013 1 1 762 . 2 1 1 A 63 63 SER CB C 63 63.400 62.899 0.501 1 1 763 . 2 1 1 A 63 63 SER N N 63 117.300 118.874 -1.574 1 1 764 . 2 1 1 A 64 64 PRO HA H 64 4.030 4.311 -0.281 1 1 771 . 2 1 1 A 64 64 PRO CA C 64 65.100 65.190 -0.090 1 1 772 . 2 1 1 A 64 64 PRO CB C 64 31.600 31.924 -0.324 1 1 775 . 2 1 1 A 65 65 GLU H H 65 8.500 8.879 -0.379 1 1 776 . 2 1 1 A 65 65 GLU HA H 65 4.050 4.219 -0.169 1 1 781 . 2 1 1 A 65 65 GLU CA C 65 58.200 57.340 0.860 1 1 782 . 2 1 1 A 65 65 GLU CB C 65 28.900 28.931 -0.031 1 1 784 . 2 1 1 A 65 65 GLU N N 65 114.800 115.421 -0.621 1 1 785 . 2 1 1 A 66 66 GLU H H 66 7.860 7.810 0.050 1 1 786 . 2 1 1 A 66 66 GLU HA H 66 4.220 4.400 -0.180 1 1 791 . 2 1 1 A 66 66 GLU CA C 66 55.800 56.263 -0.463 1 1 792 . 2 1 1 A 66 66 GLU CB C 66 31.100 30.420 0.680 1 1 794 . 2 1 1 A 66 66 GLU N N 66 118.200 118.281 -0.081 1 1 795 . 2 1 1 A 67 67 VAL H H 67 7.030 7.481 -0.451 1 1 796 . 2 1 1 A 67 67 VAL HA H 67 3.600 4.109 -0.509 1 1 804 . 2 1 1 A 67 67 VAL CA C 67 63.100 63.766 -0.666 1 1 805 . 2 1 1 A 67 67 VAL CB C 67 32.400 32.171 0.229 1 1 808 . 2 1 1 A 67 67 VAL N N 67 120.700 120.951 -0.251 1 1 809 . 2 1 1 A 68 68 GLN H H 68 10.280 8.858 1.422 1 1 810 . 2 1 1 A 68 68 GLN HA H 68 4.330 4.355 -0.025 1 1 817 . 2 1 1 A 68 68 GLN CA C 68 55.500 57.108 -1.608 1 1 818 . 2 1 1 A 68 68 GLN CB C 68 30.600 29.451 1.149 1 1 820 . 2 1 1 A 68 68 GLN N N 68 127.700 125.947 1.753 1 1 822 . 2 1 1 A 69 69 ASP H H 69 8.860 7.698 1.162 1 1 823 . 2 1 1 A 69 69 ASP HA H 69 4.760 4.729 0.031 1 1 826 . 2 1 1 A 69 69 ASP CA C 69 52.100 52.022 0.078 1 1 827 . 2 1 1 A 69 69 ASP CB C 69 42.000 42.029 -0.029 1 1 828 . 2 1 1 A 69 69 ASP N N 69 125.600 119.443 6.157 1 1 829 . 2 1 1 A 70 70 PRO HA H 70 4.170 4.317 -0.147 1 1 836 . 2 1 1 A 70 70 PRO CA C 70 64.600 64.888 -0.288 1 1 837 . 2 1 1 A 70 70 PRO CB C 70 32.200 32.103 0.097 1 1 840 . 2 1 1 A 71 71 VAL H H 71 8.250 6.921 1.329 1 1 841 . 2 1 1 A 71 71 VAL HA H 71 3.740 3.741 -0.001 1 1 849 . 2 1 1 A 71 71 VAL CA C 71 65.400 65.817 -0.417 1 1 850 . 2 1 1 A 71 71 VAL CB C 71 31.300 31.732 -0.432 1 1 853 . 2 1 1 A 71 71 VAL N N 71 120.900 116.340 4.560 1 1 854 . 2 1 1 A 72 72 VAL H H 72 7.490 8.130 -0.640 1 1 855 . 2 1 1 A 72 72 VAL HA H 72 3.660 3.551 0.109 1 1 863 . 2 1 1 A 72 72 VAL CA C 72 65.100 66.710 -1.610 1 1 864 . 2 1 1 A 72 72 VAL CB C 72 31.400 31.494 -0.094 1 1 867 . 2 1 1 A 72 72 VAL N N 72 122.000 120.214 1.786 1 1 868 . 2 1 1 A 73 73 LYS H H 73 8.440 7.959 0.481 1 1 869 . 2 1 1 A 73 73 LYS HA H 73 3.730 3.905 -0.175 1 1 878 . 2 1 1 A 73 73 LYS CA C 73 59.200 59.298 -0.098 1 1 879 . 2 1 1 A 73 73 LYS CB C 73 32.600 32.237 0.363 1 1 883 . 2 1 1 A 73 73 LYS N N 73 120.600 119.812 0.788 1 1 884 . 2 1 1 A 74 74 ALA H H 74 7.460 7.985 -0.525 1 1 885 . 2 1 1 A 74 74 ALA HA H 74 4.120 4.110 0.010 1 1 889 . 2 1 1 A 74 74 ALA CA C 74 53.900 55.086 -1.186 1 1 890 . 2 1 1 A 74 74 ALA CB C 74 17.900 18.457 -0.557 1 1 891 . 2 1 1 A 74 74 ALA N N 74 119.000 120.762 -1.762 1 1 892 . 2 1 1 A 75 75 LEU H H 75 7.600 7.945 -0.345 1 1 893 . 2 1 1 A 75 75 LEU HA H 75 4.130 4.089 0.041 1 1 903 . 2 1 1 A 75 75 LEU CA C 75 57.200 57.514 -0.314 1 1 904 . 2 1 1 A 75 75 LEU CB C 75 41.900 41.721 0.179 1 1 908 . 2 1 1 A 75 75 LEU N N 75 119.700 120.414 -0.714 1 1 909 . 2 1 1 A 76 76 VAL H H 76 8.120 7.243 0.877 1 1 910 . 2 1 1 A 76 76 VAL HA H 76 3.830 3.800 0.030 1 1 918 . 2 1 1 A 76 76 VAL CA C 76 64.200 65.345 -1.145 1 1 919 . 2 1 1 A 76 76 VAL CB C 76 31.600 31.934 -0.334 1 1 922 . 2 1 1 A 76 76 VAL N N 76 116.600 118.407 -1.807 1 1 923 . 2 1 1 A 77 77 GLN H H 77 7.950 8.383 -0.433 1 1 924 . 2 1 1 A 77 77 GLN HA H 77 4.140 3.840 0.300 1 1 931 . 2 1 1 A 77 77 GLN CA C 77 57.400 58.970 -1.570 1 1 932 . 2 1 1 A 77 77 GLN CB C 77 28.500 28.503 -0.003 1 1 934 . 2 1 1 A 77 77 GLN N N 77 119.700 118.772 0.928 1 1 936 . 2 1 1 A 78 78 ARG H H 78 7.880 8.162 -0.282 1 1 937 . 2 1 1 A 78 78 ARG HA H 78 4.200 4.143 0.057 1 1 944 . 2 1 1 A 78 78 ARG CA C 78 57.200 58.849 -1.649 1 1 945 . 2 1 1 A 78 78 ARG CB C 78 30.100 30.204 -0.104 1 1 948 . 2 1 1 A 78 78 ARG N N 78 119.700 118.986 0.714 1 1 949 . 2 1 1 A 79 79 LEU H H 79 8.060 7.515 0.545 1 1 950 . 2 1 1 A 79 79 LEU HA H 79 4.210 4.130 0.080 1 1 960 . 2 1 1 A 79 79 LEU CA C 79 55.700 57.651 -1.951 1 1 961 . 2 1 1 A 79 79 LEU CB C 79 41.900 41.701 0.199 1 1 965 . 2 1 1 A 79 79 LEU N N 79 121.100 117.397 3.703 1 1 966 . 2 1 1 A 80 80 GLU H H 80 8.120 7.925 0.195 1 1 967 . 2 1 1 A 80 80 GLU HA H 80 4.160 4.004 0.156 1 1 972 . 2 1 1 A 80 80 GLU CA C 80 56.700 59.466 -2.766 1 1 973 . 2 1 1 A 80 80 GLU CB C 80 29.900 29.338 0.562 1 1 975 . 2 1 1 A 80 80 GLU N N 80 119.500 118.952 0.548 1 1 976 . 2 1 1 A 81 81 HIS H H 81 8.080 8.141 -0.061 1 1 1 . 3 1 1 A 3 3 MET H H 3 8.510 8.620 -0.110 1 1 2 . 3 1 1 A 3 3 MET HA H 3 4.470 5.089 -0.619 1 1 7 . 3 1 1 A 3 3 MET CA C 3 55.200 54.296 0.904 1 1 8 . 3 1 1 A 3 3 MET CB C 3 33.400 34.244 -0.844 1 1 10 . 3 1 1 A 3 3 MET N N 3 122.300 124.361 -2.061 1 1 11 . 3 1 1 A 4 4 LYS H H 4 8.510 8.649 -0.139 1 1 12 . 3 1 1 A 4 4 LYS HA H 4 4.330 4.811 -0.481 1 1 21 . 3 1 1 A 4 4 LYS CA C 4 56.000 54.873 1.127 1 1 22 . 3 1 1 A 4 4 LYS CB C 4 32.800 36.230 -3.430 1 1 26 . 3 1 1 A 4 4 LYS N N 4 123.000 121.779 1.221 1 1 27 . 3 1 1 A 5 5 THR H H 5 7.980 8.725 -0.745 1 1 28 . 3 1 1 A 5 5 THR HA H 5 4.170 4.427 -0.257 1 1 33 . 3 1 1 A 5 5 THR CA C 5 62.100 62.955 -0.855 1 1 34 . 3 1 1 A 5 5 THR CB C 5 69.300 69.328 -0.028 1 1 36 . 3 1 1 A 5 5 THR N N 5 115.200 121.118 -5.918 1 1 37 . 3 1 1 A 6 6 LYS H H 6 8.280 8.452 -0.172 1 1 38 . 3 1 1 A 6 6 LYS HA H 6 4.380 4.386 -0.006 1 1 47 . 3 1 1 A 6 6 LYS CA C 6 55.200 55.846 -0.646 1 1 48 . 3 1 1 A 6 6 LYS CB C 6 35.800 33.815 1.985 1 1 52 . 3 1 1 A 6 6 LYS N N 6 124.200 127.601 -3.401 1 1 53 . 3 1 1 A 7 7 ILE H H 7 8.280 8.100 0.180 1 1 54 . 3 1 1 A 7 7 ILE HA H 7 4.490 4.637 -0.147 1 1 64 . 3 1 1 A 7 7 ILE CA C 7 59.700 59.983 -0.283 1 1 65 . 3 1 1 A 7 7 ILE CB C 7 38.500 39.725 -1.225 1 1 69 . 3 1 1 A 7 7 ILE N N 7 120.100 120.514 -0.414 1 1 70 . 3 1 1 A 8 8 PHE H H 8 8.940 9.337 -0.397 1 1 71 . 3 1 1 A 8 8 PHE HA H 8 5.280 5.525 -0.245 1 1 79 . 3 1 1 A 8 8 PHE CA C 8 55.800 56.545 -0.745 1 1 80 . 3 1 1 A 8 8 PHE CB C 8 42.600 40.654 1.946 1 1 84 . 3 1 1 A 8 8 PHE N N 8 122.300 126.159 -3.859 1 1 85 . 3 1 1 A 9 9 ARG H H 9 9.590 8.988 0.602 1 1 86 . 3 1 1 A 9 9 ARG HA H 9 5.080 4.643 0.437 1 1 93 . 3 1 1 A 9 9 ARG CA C 9 54.900 55.388 -0.488 1 1 94 . 3 1 1 A 9 9 ARG CB C 9 32.700 30.186 2.514 1 1 97 . 3 1 1 A 9 9 ARG N N 9 122.700 124.811 -2.111 1 1 98 . 3 1 1 A 10 10 VAL H H 10 9.660 8.962 0.698 1 1 99 . 3 1 1 A 10 10 VAL HA H 10 5.010 4.405 0.605 1 1 107 . 3 1 1 A 10 10 VAL CA C 10 60.000 62.026 -2.026 1 1 108 . 3 1 1 A 10 10 VAL CB C 10 34.100 32.469 1.631 1 1 111 . 3 1 1 A 10 10 VAL N N 10 129.100 125.745 3.355 1 1 112 . 3 1 1 A 11 11 LYS H H 11 8.930 8.957 -0.027 1 1 113 . 3 1 1 A 11 11 LYS HA H 11 5.040 5.114 -0.074 1 1 122 . 3 1 1 A 11 11 LYS CA C 11 53.600 54.428 -0.828 1 1 123 . 3 1 1 A 11 11 LYS CB C 11 36.300 35.299 1.001 1 1 127 . 3 1 1 A 11 11 LYS N N 11 124.500 127.322 -2.822 1 1 128 . 3 1 1 A 12 12 GLY H H 12 7.130 7.978 -0.848 1 1 129 . 3 1 1 A 12 12 GLY HA2 H 12 3.820 3.732 0.088 1 1 130 . 3 1 1 A 12 12 GLY HA3 H 12 4.270 4.104 0.166 1 1 131 . 3 1 1 A 12 12 GLY CA C 12 45.900 45.283 0.617 1 1 132 . 3 1 1 A 12 12 GLY N N 12 108.500 112.342 -3.842 1 1 133 . 3 1 1 A 13 13 LYS H H 13 9.070 8.666 0.404 1 1 134 . 3 1 1 A 13 13 LYS HA H 13 5.520 5.399 0.121 1 1 143 . 3 1 1 A 13 13 LYS CA C 13 54.300 54.627 -0.327 1 1 144 . 3 1 1 A 13 13 LYS CB C 13 38.300 36.889 1.411 1 1 148 . 3 1 1 A 13 13 LYS N N 13 121.300 120.559 0.741 1 1 149 . 3 1 1 A 14 14 PHE H H 14 9.370 8.954 0.416 1 1 150 . 3 1 1 A 14 14 PHE HA H 14 5.610 5.802 -0.192 1 1 158 . 3 1 1 A 14 14 PHE CA C 14 54.600 55.108 -0.508 1 1 159 . 3 1 1 A 14 14 PHE CB C 14 42.000 42.536 -0.536 1 1 163 . 3 1 1 A 14 14 PHE N N 14 118.100 118.943 -0.843 1 1 164 . 3 1 1 A 15 15 LEU H H 15 8.110 8.942 -0.832 1 1 165 . 3 1 1 A 15 15 LEU HA H 15 4.540 4.744 -0.204 1 1 175 . 3 1 1 A 15 15 LEU CA C 15 54.400 54.770 -0.370 1 1 176 . 3 1 1 A 15 15 LEU CB C 15 43.200 43.154 0.046 1 1 180 . 3 1 1 A 15 15 LEU N N 15 123.800 123.527 0.273 1 1 181 . 3 1 1 A 16 16 MET H H 16 8.440 9.040 -0.600 1 1 182 . 3 1 1 A 16 16 MET HA H 16 4.640 4.811 -0.171 1 1 190 . 3 1 1 A 16 16 MET CA C 16 53.800 54.764 -0.964 1 1 191 . 3 1 1 A 16 16 MET CB C 16 33.300 35.623 -2.323 1 1 194 . 3 1 1 A 16 16 MET N N 16 126.800 125.211 1.589 1 1 195 . 3 1 1 A 17 17 GLY H H 17 8.840 9.330 -0.490 1 1 196 . 3 1 1 A 17 17 GLY HA2 H 17 4.040 3.866 0.174 1 1 197 . 3 1 1 A 17 17 GLY HA3 H 17 3.640 3.870 -0.230 1 1 198 . 3 1 1 A 17 17 GLY CA C 17 47.200 46.650 0.550 1 1 199 . 3 1 1 A 17 17 GLY N N 17 116.800 113.927 2.873 1 1 200 . 3 1 1 A 18 18 ASP H H 18 8.590 8.536 0.054 1 1 201 . 3 1 1 A 18 18 ASP HA H 18 4.570 4.211 0.359 1 1 204 . 3 1 1 A 18 18 ASP CA C 18 53.600 55.744 -2.144 1 1 205 . 3 1 1 A 18 18 ASP CB C 18 40.800 39.504 1.296 1 1 206 . 3 1 1 A 18 18 ASP N N 18 124.100 112.193 11.907 1 1 207 . 3 1 1 A 19 19 LYS H H 19 7.700 7.326 0.374 1 1 208 . 3 1 1 A 19 19 LYS HA H 19 4.520 4.729 -0.209 1 1 217 . 3 1 1 A 19 19 LYS CA C 19 54.600 54.411 0.189 1 1 218 . 3 1 1 A 19 19 LYS CB C 19 34.800 35.455 -0.655 1 1 222 . 3 1 1 A 19 19 LYS N N 19 119.900 118.473 1.427 1 1 223 . 3 1 1 A 20 20 LEU H H 20 8.490 8.961 -0.471 1 1 224 . 3 1 1 A 20 20 LEU HA H 20 4.520 4.884 -0.364 1 1 234 . 3 1 1 A 20 20 LEU CA C 20 54.300 54.176 0.124 1 1 235 . 3 1 1 A 20 20 LEU CB C 20 42.300 41.929 0.371 1 1 239 . 3 1 1 A 20 20 LEU N N 20 125.400 124.355 1.045 1 1 240 . 3 1 1 A 21 21 GLN H H 21 9.000 8.346 0.654 1 1 241 . 3 1 1 A 21 21 GLN HA H 21 4.870 4.599 0.271 1 1 248 . 3 1 1 A 21 21 GLN CA C 21 51.300 52.510 -1.210 1 1 249 . 3 1 1 A 21 21 GLN CB C 21 30.600 28.526 2.074 1 1 251 . 3 1 1 A 21 21 GLN N N 21 125.900 124.096 1.804 1 1 253 . 3 1 1 A 22 22 PRO HA H 22 5.160 5.232 -0.072 1 1 260 . 3 1 1 A 22 22 PRO CA C 22 61.900 62.969 -1.069 1 1 261 . 3 1 1 A 22 22 PRO CB C 22 32.600 31.901 0.699 1 1 264 . 3 1 1 A 23 23 PHE H H 23 8.310 8.576 -0.266 1 1 265 . 3 1 1 A 23 23 PHE HA H 23 5.200 5.289 -0.089 1 1 273 . 3 1 1 A 23 23 PHE CA C 23 56.900 55.321 1.579 1 1 274 . 3 1 1 A 23 23 PHE CB C 23 42.900 42.290 0.610 1 1 278 . 3 1 1 A 23 23 PHE N N 23 116.600 118.881 -2.281 1 1 279 . 3 1 1 A 24 24 THR H H 24 8.470 9.029 -0.559 1 1 280 . 3 1 1 A 24 24 THR HA H 24 5.150 5.105 0.045 1 1 285 . 3 1 1 A 24 24 THR CA C 24 61.700 61.489 0.211 1 1 286 . 3 1 1 A 24 24 THR CB C 24 71.200 70.145 1.055 1 1 288 . 3 1 1 A 24 24 THR N N 24 117.200 115.570 1.630 1 1 289 . 3 1 1 A 25 25 LYS H H 25 9.660 9.482 0.178 1 1 290 . 3 1 1 A 25 25 LYS HA H 25 4.920 5.032 -0.112 1 1 299 . 3 1 1 A 25 25 LYS CA C 25 53.800 55.301 -1.501 1 1 300 . 3 1 1 A 25 25 LYS CB C 25 36.900 34.229 2.671 1 1 304 . 3 1 1 A 25 25 LYS N N 25 127.300 126.730 0.570 1 1 305 . 3 1 1 A 26 26 GLU H H 26 8.830 8.914 -0.084 1 1 306 . 3 1 1 A 26 26 GLU HA H 26 5.550 5.036 0.514 1 1 311 . 3 1 1 A 26 26 GLU CA C 26 54.200 56.028 -1.828 1 1 312 . 3 1 1 A 26 26 GLU CB C 26 31.600 30.863 0.737 1 1 314 . 3 1 1 A 26 26 GLU N N 26 124.200 124.323 -0.123 1 1 315 . 3 1 1 A 27 27 LEU H H 27 9.080 8.866 0.214 1 1 316 . 3 1 1 A 27 27 LEU HA H 27 4.670 4.898 -0.228 1 1 326 . 3 1 1 A 27 27 LEU CA C 27 54.500 53.619 0.881 1 1 327 . 3 1 1 A 27 27 LEU CB C 27 45.100 45.641 -0.541 1 1 331 . 3 1 1 A 27 27 LEU N N 27 119.900 121.310 -1.410 1 1 332 . 3 1 1 A 28 28 ASN H H 28 8.580 8.782 -0.202 1 1 333 . 3 1 1 A 28 28 ASN HA H 28 5.590 6.065 -0.475 1 1 338 . 3 1 1 A 28 28 ASN CA C 28 51.800 51.750 0.050 1 1 339 . 3 1 1 A 28 28 ASN CB C 28 39.800 40.178 -0.378 1 1 340 . 3 1 1 A 28 28 ASN N N 28 118.300 117.558 0.742 1 1 342 . 3 1 1 A 29 29 ALA H H 29 8.860 8.806 0.054 1 1 343 . 3 1 1 A 29 29 ALA HA H 29 4.540 4.872 -0.332 1 1 347 . 3 1 1 A 29 29 ALA CA C 29 51.700 51.431 0.269 1 1 348 . 3 1 1 A 29 29 ALA CB C 29 21.700 23.015 -1.315 1 1 349 . 3 1 1 A 29 29 ALA N N 29 123.700 122.930 0.770 1 1 350 . 3 1 1 A 30 30 ILE H H 30 8.790 8.507 0.283 1 1 351 . 3 1 1 A 30 30 ILE HA H 30 4.220 4.068 0.152 1 1 361 . 3 1 1 A 30 30 ILE CA C 30 62.700 63.200 -0.500 1 1 362 . 3 1 1 A 30 30 ILE CB C 30 38.200 38.379 -0.179 1 1 366 . 3 1 1 A 30 30 ILE N N 30 118.700 121.247 -2.547 1 1 367 . 3 1 1 A 31 31 ARG H H 31 7.570 7.644 -0.074 1 1 368 . 3 1 1 A 31 31 ARG HA H 31 4.710 4.686 0.024 1 1 375 . 3 1 1 A 31 31 ARG CA C 31 54.000 54.638 -0.638 1 1 376 . 3 1 1 A 31 31 ARG CB C 31 32.700 31.679 1.021 1 1 379 . 3 1 1 A 31 31 ARG N N 31 114.200 116.666 -2.466 1 1 380 . 3 1 1 A 32 32 GLU H H 32 9.230 8.905 0.325 1 1 381 . 3 1 1 A 32 32 GLU HA H 32 2.910 3.445 -0.535 1 1 386 . 3 1 1 A 32 32 GLU CA C 32 59.600 59.100 0.500 1 1 387 . 3 1 1 A 32 32 GLU CB C 32 29.200 28.931 0.269 1 1 389 . 3 1 1 A 32 32 GLU N N 32 123.600 120.285 3.315 1 1 390 . 3 1 1 A 33 33 GLU H H 33 9.420 8.500 0.920 1 1 391 . 3 1 1 A 33 33 GLU HA H 33 4.040 4.039 0.001 1 1 396 . 3 1 1 A 33 33 GLU CA C 33 59.600 59.696 -0.096 1 1 397 . 3 1 1 A 33 33 GLU CB C 33 28.800 29.290 -0.490 1 1 399 . 3 1 1 A 33 33 GLU N N 33 115.500 120.502 -5.002 1 1 400 . 3 1 1 A 34 34 GLU H H 34 7.410 7.934 -0.524 1 1 401 . 3 1 1 A 34 34 GLU HA H 34 4.200 4.056 0.144 1 1 406 . 3 1 1 A 34 34 GLU CA C 34 57.200 59.059 -1.859 1 1 407 . 3 1 1 A 34 34 GLU CB C 34 30.700 29.790 0.910 1 1 409 . 3 1 1 A 34 34 GLU N N 34 116.100 120.146 -4.046 1 1 410 . 3 1 1 A 35 35 ILE H H 35 7.600 7.249 0.351 1 1 411 . 3 1 1 A 35 35 ILE HA H 35 3.300 3.522 -0.222 1 1 421 . 3 1 1 A 35 35 ILE CA C 35 63.900 65.427 -1.527 1 1 422 . 3 1 1 A 35 35 ILE CB C 35 37.300 37.718 -0.418 1 1 426 . 3 1 1 A 35 35 ILE N N 35 116.400 120.080 -3.680 1 1 427 . 3 1 1 A 36 36 TYR H H 36 6.790 7.090 -0.300 1 1 428 . 3 1 1 A 36 36 TYR HA H 36 3.350 3.937 -0.587 1 1 435 . 3 1 1 A 36 36 TYR CA C 36 62.200 60.873 1.327 1 1 436 . 3 1 1 A 36 36 TYR CB C 36 37.000 38.243 -1.243 1 1 439 . 3 1 1 A 36 36 TYR N N 36 115.800 119.997 -4.197 1 1 440 . 3 1 1 A 37 37 GLU H H 37 8.290 8.455 -0.165 1 1 441 . 3 1 1 A 37 37 GLU HA H 37 4.120 3.991 0.129 1 1 446 . 3 1 1 A 37 37 GLU CA C 37 59.100 59.977 -0.877 1 1 447 . 3 1 1 A 37 37 GLU CB C 37 28.800 29.268 -0.468 1 1 449 . 3 1 1 A 37 37 GLU N N 37 115.600 118.853 -3.253 1 1 450 . 3 1 1 A 38 38 ARG H H 38 7.510 7.672 -0.162 1 1 451 . 3 1 1 A 38 38 ARG HA H 38 4.070 4.098 -0.028 1 1 458 . 3 1 1 A 38 38 ARG CA C 38 58.500 58.970 -0.470 1 1 459 . 3 1 1 A 38 38 ARG CB C 38 29.600 29.998 -0.398 1 1 462 . 3 1 1 A 38 38 ARG N N 38 118.100 119.649 -1.549 1 1 463 . 3 1 1 A 39 39 LEU H H 39 8.150 8.277 -0.127 1 1 464 . 3 1 1 A 39 39 LEU HA H 39 3.850 4.042 -0.192 1 1 474 . 3 1 1 A 39 39 LEU CA C 39 57.400 58.104 -0.704 1 1 475 . 3 1 1 A 39 39 LEU CB C 39 41.100 42.265 -1.165 1 1 479 . 3 1 1 A 39 39 LEU N N 39 120.800 119.253 1.547 1 1 480 . 3 1 1 A 40 40 TYR H H 40 8.730 8.037 0.693 1 1 481 . 3 1 1 A 40 40 TYR HA H 40 4.480 4.503 -0.023 1 1 488 . 3 1 1 A 40 40 TYR CA C 40 59.700 60.557 -0.857 1 1 489 . 3 1 1 A 40 40 TYR CB C 40 36.400 37.753 -1.353 1 1 492 . 3 1 1 A 40 40 TYR N N 40 117.900 118.496 -0.596 1 1 493 . 3 1 1 A 41 41 SER H H 41 8.350 7.982 0.368 1 1 494 . 3 1 1 A 41 41 SER HA H 41 4.340 4.265 0.075 1 1 497 . 3 1 1 A 41 41 SER CA C 41 61.400 61.687 -0.287 1 1 498 . 3 1 1 A 41 41 SER CB C 41 62.600 62.805 -0.205 1 1 499 . 3 1 1 A 41 41 SER N N 41 115.500 116.436 -0.936 1 1 500 . 3 1 1 A 42 42 GLU H H 42 7.860 8.472 -0.612 1 1 501 . 3 1 1 A 42 42 GLU HA H 42 4.070 3.960 0.110 1 1 506 . 3 1 1 A 42 42 GLU CA C 42 59.200 59.375 -0.175 1 1 507 . 3 1 1 A 42 42 GLU CB C 42 28.900 29.398 -0.498 1 1 509 . 3 1 1 A 42 42 GLU N N 42 123.300 121.148 2.152 1 1 510 . 3 1 1 A 43 43 PHE H H 43 8.440 8.714 -0.274 1 1 511 . 3 1 1 A 43 43 PHE HA H 43 4.150 4.458 -0.308 1 1 519 . 3 1 1 A 43 43 PHE CA C 43 61.700 58.830 2.870 1 1 520 . 3 1 1 A 43 43 PHE CB C 43 37.700 37.503 0.197 1 1 524 . 3 1 1 A 43 43 PHE N N 43 117.200 119.523 -2.323 1 1 525 . 3 1 1 A 44 44 GLY H H 44 8.360 8.178 0.182 1 1 526 . 3 1 1 A 44 44 GLY HA2 H 44 3.930 3.887 0.043 1 1 527 . 3 1 1 A 44 44 GLY HA3 H 44 3.930 3.895 0.035 1 1 528 . 3 1 1 A 44 44 GLY CA C 44 47.100 47.251 -0.151 1 1 529 . 3 1 1 A 44 44 GLY N N 44 107.400 108.104 -0.704 1 1 530 . 3 1 1 A 45 45 SER H H 45 8.150 8.051 0.099 1 1 531 . 3 1 1 A 45 45 SER HA H 45 4.300 4.193 0.107 1 1 534 . 3 1 1 A 45 45 SER CA C 45 60.400 62.096 -1.696 1 1 535 . 3 1 1 A 45 45 SER CB C 45 63.000 63.575 -0.575 1 1 536 . 3 1 1 A 45 45 SER N N 45 116.100 119.270 -3.170 1 1 537 . 3 1 1 A 46 46 LYS H H 46 8.330 8.322 0.008 1 1 538 . 3 1 1 A 46 46 LYS HA H 46 4.090 4.069 0.021 1 1 547 . 3 1 1 A 46 46 LYS CA C 46 57.800 57.851 -0.051 1 1 548 . 3 1 1 A 46 46 LYS CB C 46 32.400 31.542 0.858 1 1 552 . 3 1 1 A 46 46 LYS N N 46 119.300 118.658 0.642 1 1 553 . 3 1 1 A 47 47 HIS H H 47 7.020 7.513 -0.493 1 1 554 . 3 1 1 A 47 47 HIS HA H 47 4.870 4.683 0.187 1 1 558 . 3 1 1 A 47 47 HIS CA C 47 55.000 55.664 -0.664 1 1 559 . 3 1 1 A 47 47 HIS CB C 47 31.400 30.819 0.581 1 1 561 . 3 1 1 A 47 47 HIS N N 47 112.700 116.634 -3.934 1 1 562 . 3 1 1 A 48 48 ARG H H 48 7.470 7.956 -0.486 1 1 563 . 3 1 1 A 48 48 ARG HA H 48 4.220 4.298 -0.078 1 1 570 . 3 1 1 A 48 48 ARG CA C 48 56.800 57.420 -0.620 1 1 571 . 3 1 1 A 48 48 ARG CB C 48 26.600 27.180 -0.580 1 1 574 . 3 1 1 A 48 48 ARG N N 48 115.600 116.138 -0.538 1 1 575 . 3 1 1 A 49 49 VAL H H 49 7.620 7.973 -0.353 1 1 576 . 3 1 1 A 49 49 VAL HA H 49 4.630 4.212 0.418 1 1 584 . 3 1 1 A 49 49 VAL CA C 49 58.500 59.409 -0.909 1 1 585 . 3 1 1 A 49 49 VAL CB C 49 33.800 32.471 1.329 1 1 588 . 3 1 1 A 49 49 VAL N N 49 119.500 120.111 -0.611 1 1 589 . 3 1 1 A 50 50 PRO HA H 50 4.530 4.668 -0.138 1 1 596 . 3 1 1 A 50 50 PRO CA C 50 61.700 62.404 -0.704 1 1 597 . 3 1 1 A 50 50 PRO CB C 50 32.300 32.635 -0.335 1 1 600 . 3 1 1 A 51 51 ARG H H 51 8.200 8.398 -0.198 1 1 601 . 3 1 1 A 51 51 ARG HA H 51 3.750 3.846 -0.096 1 1 608 . 3 1 1 A 51 51 ARG CA C 51 59.100 58.530 0.570 1 1 609 . 3 1 1 A 51 51 ARG CB C 51 29.200 29.189 0.011 1 1 612 . 3 1 1 A 51 51 ARG N N 51 120.200 123.088 -2.888 1 1 613 . 3 1 1 A 52 52 SER H H 52 7.840 8.164 -0.324 1 1 614 . 3 1 1 A 52 52 SER HA H 52 4.170 4.289 -0.119 1 1 617 . 3 1 1 A 52 52 SER CA C 52 59.400 60.820 -1.420 1 1 618 . 3 1 1 A 52 52 SER CB C 52 62.200 62.730 -0.530 1 1 619 . 3 1 1 A 52 52 SER N N 52 110.900 115.508 -4.608 1 1 620 . 3 1 1 A 53 53 LYS H H 53 7.930 7.835 0.095 1 1 621 . 3 1 1 A 53 53 LYS HA H 53 4.470 4.528 -0.058 1 1 630 . 3 1 1 A 53 53 LYS CA C 53 55.100 55.477 -0.377 1 1 631 . 3 1 1 A 53 53 LYS CB C 53 32.500 33.183 -0.683 1 1 635 . 3 1 1 A 53 53 LYS N N 53 120.400 117.508 2.892 1 1 636 . 3 1 1 A 54 54 VAL H H 54 7.460 7.448 0.012 1 1 637 . 3 1 1 A 54 54 VAL HA H 54 4.150 4.788 -0.638 1 1 645 . 3 1 1 A 54 54 VAL CA C 54 62.300 60.756 1.544 1 1 646 . 3 1 1 A 54 54 VAL CB C 54 33.100 34.739 -1.639 1 1 649 . 3 1 1 A 54 54 VAL N N 54 120.300 119.824 0.476 1 1 650 . 3 1 1 A 55 55 LYS H H 55 9.260 9.284 -0.024 1 1 651 . 3 1 1 A 55 55 LYS HA H 55 4.760 5.199 -0.439 1 1 660 . 3 1 1 A 55 55 LYS CA C 55 54.000 54.835 -0.835 1 1 661 . 3 1 1 A 55 55 LYS CB C 55 33.600 36.242 -2.642 1 1 665 . 3 1 1 A 55 55 LYS N N 55 128.300 127.782 0.518 1 1 666 . 3 1 1 A 56 56 ILE H H 56 8.910 9.059 -0.149 1 1 667 . 3 1 1 A 56 56 ILE HA H 56 3.840 4.316 -0.476 1 1 677 . 3 1 1 A 56 56 ILE CA C 56 63.100 60.698 2.402 1 1 678 . 3 1 1 A 56 56 ILE CB C 56 37.900 38.900 -1.000 1 1 682 . 3 1 1 A 56 56 ILE N N 56 127.100 127.571 -0.471 1 1 683 . 3 1 1 A 57 57 GLU H H 57 9.080 9.066 0.014 1 1 684 . 3 1 1 A 57 57 GLU HA H 57 4.480 4.706 -0.226 1 1 689 . 3 1 1 A 57 57 GLU CA C 57 57.100 57.016 0.084 1 1 690 . 3 1 1 A 57 57 GLU CB C 57 31.600 32.148 -0.548 1 1 692 . 3 1 1 A 57 57 GLU N N 57 126.800 126.491 0.309 1 1 693 . 3 1 1 A 58 58 GLU H H 58 8.090 8.139 -0.049 1 1 694 . 3 1 1 A 58 58 GLU HA H 58 4.650 4.876 -0.226 1 1 699 . 3 1 1 A 58 58 GLU CA C 58 55.900 55.522 0.378 1 1 700 . 3 1 1 A 58 58 GLU CB C 58 33.700 33.413 0.287 1 1 702 . 3 1 1 A 58 58 GLU N N 58 118.200 117.993 0.207 1 1 703 . 3 1 1 A 59 59 ILE H H 59 8.530 8.724 -0.194 1 1 704 . 3 1 1 A 59 59 ILE HA H 59 4.670 4.985 -0.315 1 1 714 . 3 1 1 A 59 59 ILE CA C 59 61.100 59.924 1.176 1 1 715 . 3 1 1 A 59 59 ILE CB C 59 41.000 40.909 0.091 1 1 719 . 3 1 1 A 59 59 ILE N N 59 122.900 125.466 -2.566 1 1 720 . 3 1 1 A 60 60 GLU H H 60 8.900 9.015 -0.115 1 1 721 . 3 1 1 A 60 60 GLU HA H 60 4.850 5.161 -0.311 1 1 726 . 3 1 1 A 60 60 GLU CA C 60 54.100 54.744 -0.644 1 1 727 . 3 1 1 A 60 60 GLU CB C 60 33.500 33.524 -0.024 1 1 729 . 3 1 1 A 60 60 GLU N N 60 126.500 127.555 -1.055 1 1 730 . 3 1 1 A 61 61 GLU H H 61 8.970 8.867 0.103 1 1 731 . 3 1 1 A 61 61 GLU HA H 61 4.460 4.810 -0.350 1 1 736 . 3 1 1 A 61 61 GLU CA C 61 56.000 55.486 0.514 1 1 737 . 3 1 1 A 61 61 GLU CB C 61 29.300 31.401 -2.101 1 1 739 . 3 1 1 A 61 61 GLU N N 61 127.000 126.485 0.515 1 1 740 . 3 1 1 A 62 62 ILE H H 62 8.450 8.874 -0.424 1 1 741 . 3 1 1 A 62 62 ILE HA H 62 4.680 4.934 -0.254 1 1 751 . 3 1 1 A 62 62 ILE CA C 62 59.000 58.788 0.212 1 1 752 . 3 1 1 A 62 62 ILE CB C 62 40.700 42.152 -1.452 1 1 756 . 3 1 1 A 62 62 ILE N N 62 121.200 121.003 0.197 1 1 757 . 3 1 1 A 63 63 SER H H 63 8.450 8.664 -0.214 1 1 758 . 3 1 1 A 63 63 SER HA H 63 4.790 4.695 0.095 1 1 761 . 3 1 1 A 63 63 SER CA C 63 55.900 56.869 -0.969 1 1 762 . 3 1 1 A 63 63 SER CB C 63 63.400 63.273 0.127 1 1 763 . 3 1 1 A 63 63 SER N N 63 117.300 118.631 -1.331 1 1 764 . 3 1 1 A 64 64 PRO HA H 64 4.030 4.410 -0.380 1 1 771 . 3 1 1 A 64 64 PRO CA C 64 65.100 64.511 0.589 1 1 772 . 3 1 1 A 64 64 PRO CB C 64 31.600 31.849 -0.249 1 1 775 . 3 1 1 A 65 65 GLU H H 65 8.500 8.727 -0.227 1 1 776 . 3 1 1 A 65 65 GLU HA H 65 4.050 4.303 -0.253 1 1 781 . 3 1 1 A 65 65 GLU CA C 65 58.200 56.625 1.575 1 1 782 . 3 1 1 A 65 65 GLU CB C 65 28.900 29.500 -0.600 1 1 784 . 3 1 1 A 65 65 GLU N N 65 114.800 115.511 -0.711 1 1 785 . 3 1 1 A 66 66 GLU H H 66 7.860 8.064 -0.204 1 1 786 . 3 1 1 A 66 66 GLU HA H 66 4.220 4.426 -0.206 1 1 791 . 3 1 1 A 66 66 GLU CA C 66 55.800 55.884 -0.084 1 1 792 . 3 1 1 A 66 66 GLU CB C 66 31.100 30.284 0.816 1 1 794 . 3 1 1 A 66 66 GLU N N 66 118.200 118.138 0.062 1 1 795 . 3 1 1 A 67 67 VAL H H 67 7.030 7.635 -0.605 1 1 796 . 3 1 1 A 67 67 VAL HA H 67 3.600 4.230 -0.630 1 1 804 . 3 1 1 A 67 67 VAL CA C 67 63.100 62.435 0.665 1 1 805 . 3 1 1 A 67 67 VAL CB C 67 32.400 32.469 -0.069 1 1 808 . 3 1 1 A 67 67 VAL N N 67 120.700 121.064 -0.364 1 1 809 . 3 1 1 A 68 68 GLN H H 68 10.280 8.700 1.580 1 1 810 . 3 1 1 A 68 68 GLN HA H 68 4.330 4.361 -0.031 1 1 817 . 3 1 1 A 68 68 GLN CA C 68 55.500 57.039 -1.539 1 1 818 . 3 1 1 A 68 68 GLN CB C 68 30.600 29.656 0.944 1 1 820 . 3 1 1 A 68 68 GLN N N 68 127.700 125.493 2.207 1 1 822 . 3 1 1 A 69 69 ASP H H 69 8.860 7.736 1.124 1 1 823 . 3 1 1 A 69 69 ASP HA H 69 4.760 4.739 0.021 1 1 826 . 3 1 1 A 69 69 ASP CA C 69 52.100 51.937 0.163 1 1 827 . 3 1 1 A 69 69 ASP CB C 69 42.000 41.929 0.071 1 1 828 . 3 1 1 A 69 69 ASP N N 69 125.600 119.507 6.093 1 1 829 . 3 1 1 A 70 70 PRO HA H 70 4.170 4.404 -0.234 1 1 836 . 3 1 1 A 70 70 PRO CA C 70 64.600 64.497 0.103 1 1 837 . 3 1 1 A 70 70 PRO CB C 70 32.200 32.146 0.054 1 1 840 . 3 1 1 A 71 71 VAL H H 71 8.250 6.910 1.340 1 1 841 . 3 1 1 A 71 71 VAL HA H 71 3.740 3.768 -0.028 1 1 849 . 3 1 1 A 71 71 VAL CA C 71 65.400 65.513 -0.113 1 1 850 . 3 1 1 A 71 71 VAL CB C 71 31.300 31.666 -0.366 1 1 853 . 3 1 1 A 71 71 VAL N N 71 120.900 116.630 4.270 1 1 854 . 3 1 1 A 72 72 VAL H H 72 7.490 8.096 -0.606 1 1 855 . 3 1 1 A 72 72 VAL HA H 72 3.660 3.497 0.163 1 1 863 . 3 1 1 A 72 72 VAL CA C 72 65.100 66.677 -1.577 1 1 864 . 3 1 1 A 72 72 VAL CB C 72 31.400 31.377 0.023 1 1 867 . 3 1 1 A 72 72 VAL N N 72 122.000 119.932 2.068 1 1 868 . 3 1 1 A 73 73 LYS H H 73 8.440 7.862 0.578 1 1 869 . 3 1 1 A 73 73 LYS HA H 73 3.730 3.925 -0.195 1 1 878 . 3 1 1 A 73 73 LYS CA C 73 59.200 59.339 -0.139 1 1 879 . 3 1 1 A 73 73 LYS CB C 73 32.600 32.435 0.165 1 1 883 . 3 1 1 A 73 73 LYS N N 73 120.600 120.026 0.574 1 1 884 . 3 1 1 A 74 74 ALA H H 74 7.460 7.813 -0.353 1 1 885 . 3 1 1 A 74 74 ALA HA H 74 4.120 4.119 0.001 1 1 889 . 3 1 1 A 74 74 ALA CA C 74 53.900 55.014 -1.114 1 1 890 . 3 1 1 A 74 74 ALA CB C 74 17.900 18.396 -0.496 1 1 891 . 3 1 1 A 74 74 ALA N N 74 119.000 120.557 -1.557 1 1 892 . 3 1 1 A 75 75 LEU H H 75 7.600 8.001 -0.401 1 1 893 . 3 1 1 A 75 75 LEU HA H 75 4.130 4.077 0.053 1 1 903 . 3 1 1 A 75 75 LEU CA C 75 57.200 57.386 -0.186 1 1 904 . 3 1 1 A 75 75 LEU CB C 75 41.900 41.611 0.289 1 1 908 . 3 1 1 A 75 75 LEU N N 75 119.700 120.374 -0.674 1 1 909 . 3 1 1 A 76 76 VAL H H 76 8.120 7.307 0.813 1 1 910 . 3 1 1 A 76 76 VAL HA H 76 3.830 3.762 0.068 1 1 918 . 3 1 1 A 76 76 VAL CA C 76 64.200 65.417 -1.217 1 1 919 . 3 1 1 A 76 76 VAL CB C 76 31.600 31.924 -0.324 1 1 922 . 3 1 1 A 76 76 VAL N N 76 116.600 118.481 -1.881 1 1 923 . 3 1 1 A 77 77 GLN H H 77 7.950 8.171 -0.221 1 1 924 . 3 1 1 A 77 77 GLN HA H 77 4.140 3.919 0.221 1 1 931 . 3 1 1 A 77 77 GLN CA C 77 57.400 58.847 -1.447 1 1 932 . 3 1 1 A 77 77 GLN CB C 77 28.500 28.327 0.173 1 1 934 . 3 1 1 A 77 77 GLN N N 77 119.700 119.051 0.649 1 1 936 . 3 1 1 A 78 78 ARG H H 78 7.880 7.846 0.034 1 1 937 . 3 1 1 A 78 78 ARG HA H 78 4.200 3.846 0.354 1 1 944 . 3 1 1 A 78 78 ARG CA C 78 57.200 58.581 -1.381 1 1 945 . 3 1 1 A 78 78 ARG CB C 78 30.100 29.783 0.317 1 1 948 . 3 1 1 A 78 78 ARG N N 78 119.700 118.365 1.335 1 1 949 . 3 1 1 A 79 79 LEU H H 79 8.060 7.544 0.516 1 1 950 . 3 1 1 A 79 79 LEU HA H 79 4.210 4.094 0.116 1 1 960 . 3 1 1 A 79 79 LEU CA C 79 55.700 57.253 -1.553 1 1 961 . 3 1 1 A 79 79 LEU CB C 79 41.900 41.516 0.384 1 1 965 . 3 1 1 A 79 79 LEU N N 79 121.100 117.306 3.794 1 1 966 . 3 1 1 A 80 80 GLU H H 80 8.120 7.885 0.235 1 1 967 . 3 1 1 A 80 80 GLU HA H 80 4.160 4.168 -0.008 1 1 972 . 3 1 1 A 80 80 GLU CA C 80 56.700 59.162 -2.462 1 1 973 . 3 1 1 A 80 80 GLU CB C 80 29.900 30.064 -0.164 1 1 975 . 3 1 1 A 80 80 GLU N N 80 119.500 118.668 0.832 1 1 976 . 3 1 1 A 81 81 HIS H H 81 8.080 7.413 0.667 1 1 1 . 4 1 1 A 3 3 MET H H 3 8.510 8.565 -0.055 1 1 2 . 4 1 1 A 3 3 MET HA H 3 4.470 5.103 -0.633 1 1 7 . 4 1 1 A 3 3 MET CA C 3 55.200 54.029 1.171 1 1 8 . 4 1 1 A 3 3 MET CB C 3 33.400 35.041 -1.641 1 1 10 . 4 1 1 A 3 3 MET N N 3 122.300 128.252 -5.952 1 1 11 . 4 1 1 A 4 4 LYS H H 4 8.510 8.428 0.082 1 1 12 . 4 1 1 A 4 4 LYS HA H 4 4.330 4.893 -0.563 1 1 21 . 4 1 1 A 4 4 LYS CA C 4 56.000 54.657 1.343 1 1 22 . 4 1 1 A 4 4 LYS CB C 4 32.800 34.259 -1.459 1 1 26 . 4 1 1 A 4 4 LYS N N 4 123.000 124.425 -1.425 1 1 27 . 4 1 1 A 5 5 THR H H 5 7.980 8.741 -0.761 1 1 28 . 4 1 1 A 5 5 THR HA H 5 4.170 4.868 -0.698 1 1 33 . 4 1 1 A 5 5 THR CA C 5 62.100 60.270 1.830 1 1 34 . 4 1 1 A 5 5 THR CB C 5 69.300 71.347 -2.047 1 1 36 . 4 1 1 A 5 5 THR N N 5 115.200 116.706 -1.506 1 1 37 . 4 1 1 A 6 6 LYS H H 6 8.280 8.888 -0.608 1 1 38 . 4 1 1 A 6 6 LYS HA H 6 4.380 4.411 -0.031 1 1 47 . 4 1 1 A 6 6 LYS CA C 6 55.200 56.345 -1.145 1 1 48 . 4 1 1 A 6 6 LYS CB C 6 35.800 33.197 2.603 1 1 52 . 4 1 1 A 6 6 LYS N N 6 124.200 127.128 -2.928 1 1 53 . 4 1 1 A 7 7 ILE H H 7 8.280 8.294 -0.014 1 1 54 . 4 1 1 A 7 7 ILE HA H 7 4.490 4.946 -0.456 1 1 64 . 4 1 1 A 7 7 ILE CA C 7 59.700 60.369 -0.669 1 1 65 . 4 1 1 A 7 7 ILE CB C 7 38.500 38.538 -0.038 1 1 69 . 4 1 1 A 7 7 ILE N N 7 120.100 123.037 -2.937 1 1 70 . 4 1 1 A 8 8 PHE H H 8 8.940 9.615 -0.675 1 1 71 . 4 1 1 A 8 8 PHE HA H 8 5.280 5.409 -0.129 1 1 79 . 4 1 1 A 8 8 PHE CA C 8 55.800 56.156 -0.356 1 1 80 . 4 1 1 A 8 8 PHE CB C 8 42.600 42.146 0.454 1 1 84 . 4 1 1 A 8 8 PHE N N 8 122.300 126.225 -3.925 1 1 85 . 4 1 1 A 9 9 ARG H H 9 9.590 9.066 0.524 1 1 86 . 4 1 1 A 9 9 ARG HA H 9 5.080 4.788 0.292 1 1 93 . 4 1 1 A 9 9 ARG CA C 9 54.900 55.345 -0.445 1 1 94 . 4 1 1 A 9 9 ARG CB C 9 32.700 30.887 1.813 1 1 97 . 4 1 1 A 9 9 ARG N N 9 122.700 124.353 -1.653 1 1 98 . 4 1 1 A 10 10 VAL H H 10 9.660 9.081 0.579 1 1 99 . 4 1 1 A 10 10 VAL HA H 10 5.010 4.684 0.326 1 1 107 . 4 1 1 A 10 10 VAL CA C 10 60.000 61.774 -1.774 1 1 108 . 4 1 1 A 10 10 VAL CB C 10 34.100 33.106 0.994 1 1 111 . 4 1 1 A 10 10 VAL N N 10 129.100 126.848 2.252 1 1 112 . 4 1 1 A 11 11 LYS H H 11 8.930 9.135 -0.205 1 1 113 . 4 1 1 A 11 11 LYS HA H 11 5.040 5.180 -0.140 1 1 122 . 4 1 1 A 11 11 LYS CA C 11 53.600 54.441 -0.841 1 1 123 . 4 1 1 A 11 11 LYS CB C 11 36.300 35.638 0.662 1 1 127 . 4 1 1 A 11 11 LYS N N 11 124.500 127.558 -3.058 1 1 128 . 4 1 1 A 12 12 GLY H H 12 7.130 7.728 -0.598 1 1 129 . 4 1 1 A 12 12 GLY HA2 H 12 3.820 3.906 -0.086 1 1 130 . 4 1 1 A 12 12 GLY HA3 H 12 4.270 4.148 0.122 1 1 131 . 4 1 1 A 12 12 GLY CA C 12 45.900 45.438 0.462 1 1 132 . 4 1 1 A 12 12 GLY N N 12 108.500 112.365 -3.865 1 1 133 . 4 1 1 A 13 13 LYS H H 13 9.070 8.841 0.229 1 1 134 . 4 1 1 A 13 13 LYS HA H 13 5.520 5.189 0.331 1 1 143 . 4 1 1 A 13 13 LYS CA C 13 54.300 54.612 -0.312 1 1 144 . 4 1 1 A 13 13 LYS CB C 13 38.300 36.821 1.479 1 1 148 . 4 1 1 A 13 13 LYS N N 13 121.300 120.637 0.663 1 1 149 . 4 1 1 A 14 14 PHE H H 14 9.370 9.028 0.342 1 1 150 . 4 1 1 A 14 14 PHE HA H 14 5.610 5.544 0.066 1 1 158 . 4 1 1 A 14 14 PHE CA C 14 54.600 55.369 -0.769 1 1 159 . 4 1 1 A 14 14 PHE CB C 14 42.000 42.110 -0.110 1 1 163 . 4 1 1 A 14 14 PHE N N 14 118.100 118.219 -0.119 1 1 164 . 4 1 1 A 15 15 LEU H H 15 8.110 9.054 -0.944 1 1 165 . 4 1 1 A 15 15 LEU HA H 15 4.540 4.658 -0.118 1 1 175 . 4 1 1 A 15 15 LEU CA C 15 54.400 54.492 -0.092 1 1 176 . 4 1 1 A 15 15 LEU CB C 15 43.200 41.944 1.256 1 1 180 . 4 1 1 A 15 15 LEU N N 15 123.800 125.626 -1.826 1 1 181 . 4 1 1 A 16 16 MET H H 16 8.440 8.810 -0.370 1 1 182 . 4 1 1 A 16 16 MET HA H 16 4.640 5.010 -0.370 1 1 190 . 4 1 1 A 16 16 MET CA C 16 53.800 53.867 -0.067 1 1 191 . 4 1 1 A 16 16 MET CB C 16 33.300 34.719 -1.419 1 1 194 . 4 1 1 A 16 16 MET N N 16 126.800 127.055 -0.255 1 1 195 . 4 1 1 A 17 17 GLY H H 17 8.840 9.133 -0.293 1 1 196 . 4 1 1 A 17 17 GLY HA2 H 17 4.040 3.890 0.150 1 1 197 . 4 1 1 A 17 17 GLY HA3 H 17 3.640 3.893 -0.253 1 1 198 . 4 1 1 A 17 17 GLY CA C 17 47.200 46.711 0.489 1 1 199 . 4 1 1 A 17 17 GLY N N 17 116.800 114.064 2.736 1 1 200 . 4 1 1 A 18 18 ASP H H 18 8.590 8.544 0.046 1 1 201 . 4 1 1 A 18 18 ASP HA H 18 4.570 4.226 0.344 1 1 204 . 4 1 1 A 18 18 ASP CA C 18 53.600 55.731 -2.131 1 1 205 . 4 1 1 A 18 18 ASP CB C 18 40.800 39.304 1.496 1 1 206 . 4 1 1 A 18 18 ASP N N 18 124.100 112.867 11.233 1 1 207 . 4 1 1 A 19 19 LYS H H 19 7.700 7.363 0.337 1 1 208 . 4 1 1 A 19 19 LYS HA H 19 4.520 4.827 -0.307 1 1 217 . 4 1 1 A 19 19 LYS CA C 19 54.600 54.552 0.048 1 1 218 . 4 1 1 A 19 19 LYS CB C 19 34.800 35.900 -1.100 1 1 222 . 4 1 1 A 19 19 LYS N N 19 119.900 117.822 2.078 1 1 223 . 4 1 1 A 20 20 LEU H H 20 8.490 8.885 -0.395 1 1 224 . 4 1 1 A 20 20 LEU HA H 20 4.520 4.623 -0.103 1 1 234 . 4 1 1 A 20 20 LEU CA C 20 54.300 54.308 -0.008 1 1 235 . 4 1 1 A 20 20 LEU CB C 20 42.300 41.585 0.715 1 1 239 . 4 1 1 A 20 20 LEU N N 20 125.400 124.172 1.228 1 1 240 . 4 1 1 A 21 21 GLN H H 21 9.000 8.107 0.893 1 1 241 . 4 1 1 A 21 21 GLN HA H 21 4.870 4.635 0.235 1 1 248 . 4 1 1 A 21 21 GLN CA C 21 51.300 51.946 -0.646 1 1 249 . 4 1 1 A 21 21 GLN CB C 21 30.600 28.834 1.766 1 1 251 . 4 1 1 A 21 21 GLN N N 21 125.900 124.041 1.859 1 1 253 . 4 1 1 A 22 22 PRO HA H 22 5.160 5.110 0.050 1 1 260 . 4 1 1 A 22 22 PRO CA C 22 61.900 62.641 -0.741 1 1 261 . 4 1 1 A 22 22 PRO CB C 22 32.600 33.475 -0.875 1 1 264 . 4 1 1 A 23 23 PHE H H 23 8.310 8.973 -0.663 1 1 265 . 4 1 1 A 23 23 PHE HA H 23 5.200 5.372 -0.172 1 1 273 . 4 1 1 A 23 23 PHE CA C 23 56.900 56.145 0.755 1 1 274 . 4 1 1 A 23 23 PHE CB C 23 42.900 42.597 0.303 1 1 278 . 4 1 1 A 23 23 PHE N N 23 116.600 117.725 -1.125 1 1 279 . 4 1 1 A 24 24 THR H H 24 8.470 8.944 -0.474 1 1 280 . 4 1 1 A 24 24 THR HA H 24 5.150 5.144 0.006 1 1 285 . 4 1 1 A 24 24 THR CA C 24 61.700 61.701 -0.001 1 1 286 . 4 1 1 A 24 24 THR CB C 24 71.200 70.579 0.621 1 1 288 . 4 1 1 A 24 24 THR N N 24 117.200 115.574 1.626 1 1 289 . 4 1 1 A 25 25 LYS H H 25 9.660 9.248 0.412 1 1 290 . 4 1 1 A 25 25 LYS HA H 25 4.920 5.193 -0.273 1 1 299 . 4 1 1 A 25 25 LYS CA C 25 53.800 54.483 -0.683 1 1 300 . 4 1 1 A 25 25 LYS CB C 25 36.900 36.351 0.549 1 1 304 . 4 1 1 A 25 25 LYS N N 25 127.300 125.702 1.598 1 1 305 . 4 1 1 A 26 26 GLU H H 26 8.830 8.574 0.256 1 1 306 . 4 1 1 A 26 26 GLU HA H 26 5.550 5.466 0.084 1 1 311 . 4 1 1 A 26 26 GLU CA C 26 54.200 54.850 -0.650 1 1 312 . 4 1 1 A 26 26 GLU CB C 26 31.600 32.590 -0.990 1 1 314 . 4 1 1 A 26 26 GLU N N 26 124.200 121.640 2.560 1 1 315 . 4 1 1 A 27 27 LEU H H 27 9.080 8.600 0.480 1 1 316 . 4 1 1 A 27 27 LEU HA H 27 4.670 4.879 -0.209 1 1 326 . 4 1 1 A 27 27 LEU CA C 27 54.500 53.772 0.728 1 1 327 . 4 1 1 A 27 27 LEU CB C 27 45.100 45.140 -0.040 1 1 331 . 4 1 1 A 27 27 LEU N N 27 119.900 120.938 -1.038 1 1 332 . 4 1 1 A 28 28 ASN H H 28 8.580 8.815 -0.235 1 1 333 . 4 1 1 A 28 28 ASN HA H 28 5.590 5.978 -0.388 1 1 338 . 4 1 1 A 28 28 ASN CA C 28 51.800 51.476 0.324 1 1 339 . 4 1 1 A 28 28 ASN CB C 28 39.800 41.647 -1.847 1 1 340 . 4 1 1 A 28 28 ASN N N 28 118.300 117.214 1.086 1 1 342 . 4 1 1 A 29 29 ALA H H 29 8.860 8.906 -0.046 1 1 343 . 4 1 1 A 29 29 ALA HA H 29 4.540 4.818 -0.278 1 1 347 . 4 1 1 A 29 29 ALA CA C 29 51.700 51.511 0.189 1 1 348 . 4 1 1 A 29 29 ALA CB C 29 21.700 22.560 -0.860 1 1 349 . 4 1 1 A 29 29 ALA N N 29 123.700 121.748 1.952 1 1 350 . 4 1 1 A 30 30 ILE H H 30 8.790 8.457 0.333 1 1 351 . 4 1 1 A 30 30 ILE HA H 30 4.220 4.058 0.162 1 1 361 . 4 1 1 A 30 30 ILE CA C 30 62.700 63.374 -0.674 1 1 362 . 4 1 1 A 30 30 ILE CB C 30 38.200 38.233 -0.033 1 1 366 . 4 1 1 A 30 30 ILE N N 30 118.700 121.369 -2.669 1 1 367 . 4 1 1 A 31 31 ARG H H 31 7.570 7.631 -0.061 1 1 368 . 4 1 1 A 31 31 ARG HA H 31 4.710 4.754 -0.044 1 1 375 . 4 1 1 A 31 31 ARG CA C 31 54.000 54.212 -0.212 1 1 376 . 4 1 1 A 31 31 ARG CB C 31 32.700 33.138 -0.438 1 1 379 . 4 1 1 A 31 31 ARG N N 31 114.200 118.016 -3.816 1 1 380 . 4 1 1 A 32 32 GLU H H 32 9.230 9.052 0.178 1 1 381 . 4 1 1 A 32 32 GLU HA H 32 2.910 3.397 -0.487 1 1 386 . 4 1 1 A 32 32 GLU CA C 32 59.600 59.168 0.432 1 1 387 . 4 1 1 A 32 32 GLU CB C 32 29.200 29.074 0.126 1 1 389 . 4 1 1 A 32 32 GLU N N 32 123.600 120.347 3.253 1 1 390 . 4 1 1 A 33 33 GLU H H 33 9.420 8.542 0.878 1 1 391 . 4 1 1 A 33 33 GLU HA H 33 4.040 4.223 -0.183 1 1 396 . 4 1 1 A 33 33 GLU CA C 33 59.600 59.549 0.051 1 1 397 . 4 1 1 A 33 33 GLU CB C 33 28.800 29.258 -0.458 1 1 399 . 4 1 1 A 33 33 GLU N N 33 115.500 120.829 -5.329 1 1 400 . 4 1 1 A 34 34 GLU H H 34 7.410 7.666 -0.256 1 1 401 . 4 1 1 A 34 34 GLU HA H 34 4.200 4.082 0.118 1 1 406 . 4 1 1 A 34 34 GLU CA C 34 57.200 59.219 -2.019 1 1 407 . 4 1 1 A 34 34 GLU CB C 34 30.700 29.563 1.137 1 1 409 . 4 1 1 A 34 34 GLU N N 34 116.100 120.703 -4.603 1 1 410 . 4 1 1 A 35 35 ILE H H 35 7.600 7.448 0.152 1 1 411 . 4 1 1 A 35 35 ILE HA H 35 3.300 3.510 -0.210 1 1 421 . 4 1 1 A 35 35 ILE CA C 35 63.900 65.233 -1.333 1 1 422 . 4 1 1 A 35 35 ILE CB C 35 37.300 37.707 -0.407 1 1 426 . 4 1 1 A 35 35 ILE N N 35 116.400 120.110 -3.710 1 1 427 . 4 1 1 A 36 36 TYR H H 36 6.790 7.558 -0.768 1 1 428 . 4 1 1 A 36 36 TYR HA H 36 3.350 3.823 -0.473 1 1 435 . 4 1 1 A 36 36 TYR CA C 36 62.200 60.674 1.526 1 1 436 . 4 1 1 A 36 36 TYR CB C 36 37.000 38.130 -1.130 1 1 439 . 4 1 1 A 36 36 TYR N N 36 115.800 120.110 -4.310 1 1 440 . 4 1 1 A 37 37 GLU H H 37 8.290 8.323 -0.033 1 1 441 . 4 1 1 A 37 37 GLU HA H 37 4.120 4.000 0.120 1 1 446 . 4 1 1 A 37 37 GLU CA C 37 59.100 60.128 -1.028 1 1 447 . 4 1 1 A 37 37 GLU CB C 37 28.800 29.181 -0.381 1 1 449 . 4 1 1 A 37 37 GLU N N 37 115.600 119.298 -3.698 1 1 450 . 4 1 1 A 38 38 ARG H H 38 7.510 7.945 -0.435 1 1 451 . 4 1 1 A 38 38 ARG HA H 38 4.070 4.097 -0.027 1 1 458 . 4 1 1 A 38 38 ARG CA C 38 58.500 59.016 -0.516 1 1 459 . 4 1 1 A 38 38 ARG CB C 38 29.600 29.948 -0.348 1 1 462 . 4 1 1 A 38 38 ARG N N 38 118.100 119.996 -1.896 1 1 463 . 4 1 1 A 39 39 LEU H H 39 8.150 8.199 -0.049 1 1 464 . 4 1 1 A 39 39 LEU HA H 39 3.850 4.058 -0.208 1 1 474 . 4 1 1 A 39 39 LEU CA C 39 57.400 58.065 -0.665 1 1 475 . 4 1 1 A 39 39 LEU CB C 39 41.100 41.906 -0.806 1 1 479 . 4 1 1 A 39 39 LEU N N 39 120.800 119.103 1.697 1 1 480 . 4 1 1 A 40 40 TYR H H 40 8.730 8.086 0.644 1 1 481 . 4 1 1 A 40 40 TYR HA H 40 4.480 4.361 0.119 1 1 488 . 4 1 1 A 40 40 TYR CA C 40 59.700 60.096 -0.396 1 1 489 . 4 1 1 A 40 40 TYR CB C 40 36.400 37.692 -1.292 1 1 492 . 4 1 1 A 40 40 TYR N N 40 117.900 118.812 -0.912 1 1 493 . 4 1 1 A 41 41 SER H H 41 8.350 8.269 0.081 1 1 494 . 4 1 1 A 41 41 SER HA H 41 4.340 4.183 0.157 1 1 497 . 4 1 1 A 41 41 SER CA C 41 61.400 61.786 -0.386 1 1 498 . 4 1 1 A 41 41 SER CB C 41 62.600 62.960 -0.360 1 1 499 . 4 1 1 A 41 41 SER N N 41 115.500 115.843 -0.343 1 1 500 . 4 1 1 A 42 42 GLU H H 42 7.860 8.268 -0.408 1 1 501 . 4 1 1 A 42 42 GLU HA H 42 4.070 3.984 0.086 1 1 506 . 4 1 1 A 42 42 GLU CA C 42 59.200 59.476 -0.276 1 1 507 . 4 1 1 A 42 42 GLU CB C 42 28.900 29.561 -0.661 1 1 509 . 4 1 1 A 42 42 GLU N N 42 123.300 121.114 2.186 1 1 510 . 4 1 1 A 43 43 PHE H H 43 8.440 9.047 -0.607 1 1 511 . 4 1 1 A 43 43 PHE HA H 43 4.150 4.459 -0.309 1 1 519 . 4 1 1 A 43 43 PHE CA C 43 61.700 57.745 3.955 1 1 520 . 4 1 1 A 43 43 PHE CB C 43 37.700 36.867 0.833 1 1 524 . 4 1 1 A 43 43 PHE N N 43 117.200 119.143 -1.943 1 1 525 . 4 1 1 A 44 44 GLY H H 44 8.360 8.278 0.082 1 1 526 . 4 1 1 A 44 44 GLY HA2 H 44 3.930 3.843 0.087 1 1 527 . 4 1 1 A 44 44 GLY HA3 H 44 3.930 3.849 0.081 1 1 528 . 4 1 1 A 44 44 GLY CA C 44 47.100 47.296 -0.196 1 1 529 . 4 1 1 A 44 44 GLY N N 44 107.400 108.316 -0.916 1 1 530 . 4 1 1 A 45 45 SER H H 45 8.150 8.273 -0.123 1 1 531 . 4 1 1 A 45 45 SER HA H 45 4.300 4.266 0.034 1 1 534 . 4 1 1 A 45 45 SER CA C 45 60.400 61.010 -0.610 1 1 535 . 4 1 1 A 45 45 SER CB C 45 63.000 63.038 -0.038 1 1 536 . 4 1 1 A 45 45 SER N N 45 116.100 117.256 -1.156 1 1 537 . 4 1 1 A 46 46 LYS H H 46 8.330 7.990 0.340 1 1 538 . 4 1 1 A 46 46 LYS HA H 46 4.090 4.155 -0.065 1 1 547 . 4 1 1 A 46 46 LYS CA C 46 57.800 56.838 0.962 1 1 548 . 4 1 1 A 46 46 LYS CB C 46 32.400 32.363 0.037 1 1 552 . 4 1 1 A 46 46 LYS N N 46 119.300 118.500 0.800 1 1 553 . 4 1 1 A 47 47 HIS H H 47 7.020 7.527 -0.507 1 1 554 . 4 1 1 A 47 47 HIS HA H 47 4.870 4.616 0.254 1 1 558 . 4 1 1 A 47 47 HIS CA C 47 55.000 56.000 -1.000 1 1 559 . 4 1 1 A 47 47 HIS CB C 47 31.400 32.111 -0.711 1 1 561 . 4 1 1 A 47 47 HIS N N 47 112.700 117.192 -4.492 1 1 562 . 4 1 1 A 48 48 ARG H H 48 7.470 8.250 -0.780 1 1 563 . 4 1 1 A 48 48 ARG HA H 48 4.220 4.038 0.182 1 1 570 . 4 1 1 A 48 48 ARG CA C 48 56.800 57.151 -0.351 1 1 571 . 4 1 1 A 48 48 ARG CB C 48 26.600 27.130 -0.530 1 1 574 . 4 1 1 A 48 48 ARG N N 48 115.600 116.372 -0.772 1 1 575 . 4 1 1 A 49 49 VAL H H 49 7.620 7.861 -0.241 1 1 576 . 4 1 1 A 49 49 VAL HA H 49 4.630 4.492 0.138 1 1 584 . 4 1 1 A 49 49 VAL CA C 49 58.500 58.715 -0.215 1 1 585 . 4 1 1 A 49 49 VAL CB C 49 33.800 33.793 0.007 1 1 588 . 4 1 1 A 49 49 VAL N N 49 119.500 119.416 0.084 1 1 589 . 4 1 1 A 50 50 PRO HA H 50 4.530 4.535 -0.005 1 1 596 . 4 1 1 A 50 50 PRO CA C 50 61.700 62.844 -1.144 1 1 597 . 4 1 1 A 50 50 PRO CB C 50 32.300 32.503 -0.203 1 1 600 . 4 1 1 A 51 51 ARG H H 51 8.200 8.384 -0.184 1 1 601 . 4 1 1 A 51 51 ARG HA H 51 3.750 3.697 0.053 1 1 608 . 4 1 1 A 51 51 ARG CA C 51 59.100 57.865 1.235 1 1 609 . 4 1 1 A 51 51 ARG CB C 51 29.200 29.012 0.188 1 1 612 . 4 1 1 A 51 51 ARG N N 51 120.200 122.706 -2.506 1 1 613 . 4 1 1 A 52 52 SER H H 52 7.840 7.804 0.036 1 1 614 . 4 1 1 A 52 52 SER HA H 52 4.170 4.188 -0.018 1 1 617 . 4 1 1 A 52 52 SER CA C 52 59.400 60.797 -1.397 1 1 618 . 4 1 1 A 52 52 SER CB C 52 62.200 62.865 -0.665 1 1 619 . 4 1 1 A 52 52 SER N N 52 110.900 116.342 -5.442 1 1 620 . 4 1 1 A 53 53 LYS H H 53 7.930 7.574 0.356 1 1 621 . 4 1 1 A 53 53 LYS HA H 53 4.470 4.350 0.120 1 1 630 . 4 1 1 A 53 53 LYS CA C 53 55.100 56.961 -1.861 1 1 631 . 4 1 1 A 53 53 LYS CB C 53 32.500 33.999 -1.499 1 1 635 . 4 1 1 A 53 53 LYS N N 53 120.400 117.967 2.433 1 1 636 . 4 1 1 A 54 54 VAL H H 54 7.460 7.057 0.403 1 1 637 . 4 1 1 A 54 54 VAL HA H 54 4.150 3.982 0.168 1 1 645 . 4 1 1 A 54 54 VAL CA C 54 62.300 63.180 -0.880 1 1 646 . 4 1 1 A 54 54 VAL CB C 54 33.100 32.017 1.083 1 1 649 . 4 1 1 A 54 54 VAL N N 54 120.300 119.838 0.462 1 1 650 . 4 1 1 A 55 55 LYS H H 55 9.260 8.818 0.442 1 1 651 . 4 1 1 A 55 55 LYS HA H 55 4.760 4.853 -0.093 1 1 660 . 4 1 1 A 55 55 LYS CA C 55 54.000 55.801 -1.801 1 1 661 . 4 1 1 A 55 55 LYS CB C 55 33.600 36.258 -2.658 1 1 665 . 4 1 1 A 55 55 LYS N N 55 128.300 126.161 2.139 1 1 666 . 4 1 1 A 56 56 ILE H H 56 8.910 9.019 -0.109 1 1 667 . 4 1 1 A 56 56 ILE HA H 56 3.840 4.315 -0.475 1 1 677 . 4 1 1 A 56 56 ILE CA C 56 63.100 60.348 2.752 1 1 678 . 4 1 1 A 56 56 ILE CB C 56 37.900 39.049 -1.149 1 1 682 . 4 1 1 A 56 56 ILE N N 56 127.100 127.466 -0.366 1 1 683 . 4 1 1 A 57 57 GLU H H 57 9.080 8.765 0.315 1 1 684 . 4 1 1 A 57 57 GLU HA H 57 4.480 4.555 -0.075 1 1 689 . 4 1 1 A 57 57 GLU CA C 57 57.100 57.840 -0.740 1 1 690 . 4 1 1 A 57 57 GLU CB C 57 31.600 31.327 0.273 1 1 692 . 4 1 1 A 57 57 GLU N N 57 126.800 125.787 1.013 1 1 693 . 4 1 1 A 58 58 GLU H H 58 8.090 7.990 0.100 1 1 694 . 4 1 1 A 58 58 GLU HA H 58 4.650 4.830 -0.180 1 1 699 . 4 1 1 A 58 58 GLU CA C 58 55.900 55.475 0.425 1 1 700 . 4 1 1 A 58 58 GLU CB C 58 33.700 33.492 0.208 1 1 702 . 4 1 1 A 58 58 GLU N N 58 118.200 117.101 1.099 1 1 703 . 4 1 1 A 59 59 ILE H H 59 8.530 8.845 -0.315 1 1 704 . 4 1 1 A 59 59 ILE HA H 59 4.670 4.922 -0.252 1 1 714 . 4 1 1 A 59 59 ILE CA C 59 61.100 60.509 0.591 1 1 715 . 4 1 1 A 59 59 ILE CB C 59 41.000 41.041 -0.041 1 1 719 . 4 1 1 A 59 59 ILE N N 59 122.900 125.201 -2.301 1 1 720 . 4 1 1 A 60 60 GLU H H 60 8.900 9.008 -0.108 1 1 721 . 4 1 1 A 60 60 GLU HA H 60 4.850 4.995 -0.145 1 1 726 . 4 1 1 A 60 60 GLU CA C 60 54.100 54.528 -0.428 1 1 727 . 4 1 1 A 60 60 GLU CB C 60 33.500 32.296 1.204 1 1 729 . 4 1 1 A 60 60 GLU N N 60 126.500 127.198 -0.698 1 1 730 . 4 1 1 A 61 61 GLU H H 61 8.970 8.968 0.002 1 1 731 . 4 1 1 A 61 61 GLU HA H 61 4.460 4.963 -0.503 1 1 736 . 4 1 1 A 61 61 GLU CA C 61 56.000 54.822 1.178 1 1 737 . 4 1 1 A 61 61 GLU CB C 61 29.300 32.821 -3.521 1 1 739 . 4 1 1 A 61 61 GLU N N 61 127.000 122.815 4.185 1 1 740 . 4 1 1 A 62 62 ILE H H 62 8.450 9.173 -0.723 1 1 741 . 4 1 1 A 62 62 ILE HA H 62 4.680 5.044 -0.364 1 1 751 . 4 1 1 A 62 62 ILE CA C 62 59.000 58.795 0.205 1 1 752 . 4 1 1 A 62 62 ILE CB C 62 40.700 41.734 -1.034 1 1 756 . 4 1 1 A 62 62 ILE N N 62 121.200 122.257 -1.057 1 1 757 . 4 1 1 A 63 63 SER H H 63 8.450 8.705 -0.255 1 1 758 . 4 1 1 A 63 63 SER HA H 63 4.790 4.723 0.067 1 1 761 . 4 1 1 A 63 63 SER CA C 63 55.900 56.865 -0.965 1 1 762 . 4 1 1 A 63 63 SER CB C 63 63.400 63.096 0.304 1 1 763 . 4 1 1 A 63 63 SER N N 63 117.300 118.556 -1.256 1 1 764 . 4 1 1 A 64 64 PRO HA H 64 4.030 4.296 -0.266 1 1 771 . 4 1 1 A 64 64 PRO CA C 64 65.100 65.062 0.038 1 1 772 . 4 1 1 A 64 64 PRO CB C 64 31.600 31.923 -0.323 1 1 775 . 4 1 1 A 65 65 GLU H H 65 8.500 8.917 -0.417 1 1 776 . 4 1 1 A 65 65 GLU HA H 65 4.050 4.093 -0.043 1 1 781 . 4 1 1 A 65 65 GLU CA C 65 58.200 59.144 -0.944 1 1 782 . 4 1 1 A 65 65 GLU CB C 65 28.900 29.149 -0.249 1 1 784 . 4 1 1 A 65 65 GLU N N 65 114.800 115.840 -1.040 1 1 785 . 4 1 1 A 66 66 GLU H H 66 7.860 7.298 0.562 1 1 786 . 4 1 1 A 66 66 GLU HA H 66 4.220 4.362 -0.142 1 1 791 . 4 1 1 A 66 66 GLU CA C 66 55.800 56.276 -0.476 1 1 792 . 4 1 1 A 66 66 GLU CB C 66 31.100 30.277 0.823 1 1 794 . 4 1 1 A 66 66 GLU N N 66 118.200 117.092 1.108 1 1 795 . 4 1 1 A 67 67 VAL H H 67 7.030 7.450 -0.420 1 1 796 . 4 1 1 A 67 67 VAL HA H 67 3.600 3.965 -0.365 1 1 804 . 4 1 1 A 67 67 VAL CA C 67 63.100 63.644 -0.544 1 1 805 . 4 1 1 A 67 67 VAL CB C 67 32.400 32.178 0.222 1 1 808 . 4 1 1 A 67 67 VAL N N 67 120.700 121.682 -0.982 1 1 809 . 4 1 1 A 68 68 GLN H H 68 10.280 8.610 1.670 1 1 810 . 4 1 1 A 68 68 GLN HA H 68 4.330 4.248 0.082 1 1 817 . 4 1 1 A 68 68 GLN CA C 68 55.500 57.635 -2.135 1 1 818 . 4 1 1 A 68 68 GLN CB C 68 30.600 29.245 1.355 1 1 820 . 4 1 1 A 68 68 GLN N N 68 127.700 126.804 0.896 1 1 822 . 4 1 1 A 69 69 ASP H H 69 8.860 7.860 1.000 1 1 823 . 4 1 1 A 69 69 ASP HA H 69 4.760 4.746 0.014 1 1 826 . 4 1 1 A 69 69 ASP CA C 69 52.100 51.909 0.191 1 1 827 . 4 1 1 A 69 69 ASP CB C 69 42.000 41.869 0.131 1 1 828 . 4 1 1 A 69 69 ASP N N 69 125.600 119.333 6.267 1 1 829 . 4 1 1 A 70 70 PRO HA H 70 4.170 4.451 -0.281 1 1 836 . 4 1 1 A 70 70 PRO CA C 70 64.600 64.340 0.260 1 1 837 . 4 1 1 A 70 70 PRO CB C 70 32.200 32.098 0.102 1 1 840 . 4 1 1 A 71 71 VAL H H 71 8.250 6.923 1.327 1 1 841 . 4 1 1 A 71 71 VAL HA H 71 3.740 3.780 -0.040 1 1 849 . 4 1 1 A 71 71 VAL CA C 71 65.400 65.555 -0.155 1 1 850 . 4 1 1 A 71 71 VAL CB C 71 31.300 31.656 -0.356 1 1 853 . 4 1 1 A 71 71 VAL N N 71 120.900 116.522 4.378 1 1 854 . 4 1 1 A 72 72 VAL H H 72 7.490 8.156 -0.666 1 1 855 . 4 1 1 A 72 72 VAL HA H 72 3.660 3.492 0.168 1 1 863 . 4 1 1 A 72 72 VAL CA C 72 65.100 66.828 -1.728 1 1 864 . 4 1 1 A 72 72 VAL CB C 72 31.400 31.256 0.144 1 1 867 . 4 1 1 A 72 72 VAL N N 72 122.000 119.878 2.122 1 1 868 . 4 1 1 A 73 73 LYS H H 73 8.440 8.046 0.394 1 1 869 . 4 1 1 A 73 73 LYS HA H 73 3.730 3.910 -0.180 1 1 878 . 4 1 1 A 73 73 LYS CA C 73 59.200 59.333 -0.133 1 1 879 . 4 1 1 A 73 73 LYS CB C 73 32.600 32.316 0.284 1 1 883 . 4 1 1 A 73 73 LYS N N 73 120.600 120.198 0.402 1 1 884 . 4 1 1 A 74 74 ALA H H 74 7.460 7.599 -0.139 1 1 885 . 4 1 1 A 74 74 ALA HA H 74 4.120 4.091 0.029 1 1 889 . 4 1 1 A 74 74 ALA CA C 74 53.900 54.662 -0.762 1 1 890 . 4 1 1 A 74 74 ALA CB C 74 17.900 18.393 -0.493 1 1 891 . 4 1 1 A 74 74 ALA N N 74 119.000 120.431 -1.431 1 1 892 . 4 1 1 A 75 75 LEU H H 75 7.600 8.104 -0.504 1 1 893 . 4 1 1 A 75 75 LEU HA H 75 4.130 4.064 0.066 1 1 903 . 4 1 1 A 75 75 LEU CA C 75 57.200 57.623 -0.423 1 1 904 . 4 1 1 A 75 75 LEU CB C 75 41.900 41.566 0.334 1 1 908 . 4 1 1 A 75 75 LEU N N 75 119.700 120.703 -1.003 1 1 909 . 4 1 1 A 76 76 VAL H H 76 8.120 7.631 0.489 1 1 910 . 4 1 1 A 76 76 VAL HA H 76 3.830 3.829 0.001 1 1 918 . 4 1 1 A 76 76 VAL CA C 76 64.200 65.634 -1.434 1 1 919 . 4 1 1 A 76 76 VAL CB C 76 31.600 31.902 -0.302 1 1 922 . 4 1 1 A 76 76 VAL N N 76 116.600 119.118 -2.518 1 1 923 . 4 1 1 A 77 77 GLN H H 77 7.950 8.374 -0.424 1 1 924 . 4 1 1 A 77 77 GLN HA H 77 4.140 4.138 0.002 1 1 931 . 4 1 1 A 77 77 GLN CA C 77 57.400 58.645 -1.245 1 1 932 . 4 1 1 A 77 77 GLN CB C 77 28.500 28.482 0.018 1 1 934 . 4 1 1 A 77 77 GLN N N 77 119.700 118.015 1.685 1 1 936 . 4 1 1 A 78 78 ARG H H 78 7.880 7.976 -0.096 1 1 937 . 4 1 1 A 78 78 ARG HA H 78 4.200 4.132 0.068 1 1 944 . 4 1 1 A 78 78 ARG CA C 78 57.200 58.951 -1.751 1 1 945 . 4 1 1 A 78 78 ARG CB C 78 30.100 30.377 -0.277 1 1 948 . 4 1 1 A 78 78 ARG N N 78 119.700 118.967 0.733 1 1 949 . 4 1 1 A 79 79 LEU H H 79 8.060 7.785 0.275 1 1 950 . 4 1 1 A 79 79 LEU HA H 79 4.210 4.310 -0.100 1 1 960 . 4 1 1 A 79 79 LEU CA C 79 55.700 56.636 -0.936 1 1 961 . 4 1 1 A 79 79 LEU CB C 79 41.900 42.362 -0.462 1 1 965 . 4 1 1 A 79 79 LEU N N 79 121.100 117.179 3.921 1 1 966 . 4 1 1 A 80 80 GLU H H 80 8.120 7.887 0.233 1 1 967 . 4 1 1 A 80 80 GLU HA H 80 4.160 4.126 0.034 1 1 972 . 4 1 1 A 80 80 GLU CA C 80 56.700 59.928 -3.228 1 1 973 . 4 1 1 A 80 80 GLU CB C 80 29.900 29.799 0.101 1 1 975 . 4 1 1 A 80 80 GLU N N 80 119.500 119.140 0.360 1 1 976 . 4 1 1 A 81 81 HIS H H 81 8.080 7.990 0.090 1 1 1 . 5 1 1 A 3 3 MET H H 3 8.510 8.801 -0.291 1 1 2 . 5 1 1 A 3 3 MET HA H 3 4.470 4.575 -0.105 1 1 7 . 5 1 1 A 3 3 MET CA C 3 55.200 54.757 0.443 1 1 8 . 5 1 1 A 3 3 MET CB C 3 33.400 31.430 1.970 1 1 10 . 5 1 1 A 3 3 MET N N 3 122.300 127.982 -5.682 1 1 11 . 5 1 1 A 4 4 LYS H H 4 8.510 8.600 -0.090 1 1 12 . 5 1 1 A 4 4 LYS HA H 4 4.330 4.880 -0.550 1 1 21 . 5 1 1 A 4 4 LYS CA C 4 56.000 54.718 1.282 1 1 22 . 5 1 1 A 4 4 LYS CB C 4 32.800 34.237 -1.437 1 1 26 . 5 1 1 A 4 4 LYS N N 4 123.000 127.528 -4.528 1 1 27 . 5 1 1 A 5 5 THR H H 5 7.980 8.797 -0.817 1 1 28 . 5 1 1 A 5 5 THR HA H 5 4.170 4.465 -0.295 1 1 33 . 5 1 1 A 5 5 THR CA C 5 62.100 62.989 -0.889 1 1 34 . 5 1 1 A 5 5 THR CB C 5 69.300 69.616 -0.316 1 1 36 . 5 1 1 A 5 5 THR N N 5 115.200 122.002 -6.802 1 1 37 . 5 1 1 A 6 6 LYS H H 6 8.280 8.748 -0.468 1 1 38 . 5 1 1 A 6 6 LYS HA H 6 4.380 4.750 -0.370 1 1 47 . 5 1 1 A 6 6 LYS CA C 6 55.200 54.364 0.836 1 1 48 . 5 1 1 A 6 6 LYS CB C 6 35.800 35.465 0.335 1 1 52 . 5 1 1 A 6 6 LYS N N 6 124.200 126.119 -1.919 1 1 53 . 5 1 1 A 7 7 ILE H H 7 8.280 8.427 -0.147 1 1 54 . 5 1 1 A 7 7 ILE HA H 7 4.490 4.534 -0.044 1 1 64 . 5 1 1 A 7 7 ILE CA C 7 59.700 60.117 -0.417 1 1 65 . 5 1 1 A 7 7 ILE CB C 7 38.500 38.046 0.454 1 1 69 . 5 1 1 A 7 7 ILE N N 7 120.100 123.378 -3.278 1 1 70 . 5 1 1 A 8 8 PHE H H 8 8.940 9.259 -0.319 1 1 71 . 5 1 1 A 8 8 PHE HA H 8 5.280 5.150 0.130 1 1 79 . 5 1 1 A 8 8 PHE CA C 8 55.800 56.307 -0.507 1 1 80 . 5 1 1 A 8 8 PHE CB C 8 42.600 40.334 2.266 1 1 84 . 5 1 1 A 8 8 PHE N N 8 122.300 126.777 -4.477 1 1 85 . 5 1 1 A 9 9 ARG H H 9 9.590 9.087 0.503 1 1 86 . 5 1 1 A 9 9 ARG HA H 9 5.080 4.614 0.466 1 1 93 . 5 1 1 A 9 9 ARG CA C 9 54.900 56.121 -1.221 1 1 94 . 5 1 1 A 9 9 ARG CB C 9 32.700 29.999 2.701 1 1 97 . 5 1 1 A 9 9 ARG N N 9 122.700 125.575 -2.875 1 1 98 . 5 1 1 A 10 10 VAL H H 10 9.660 8.897 0.763 1 1 99 . 5 1 1 A 10 10 VAL HA H 10 5.010 4.588 0.422 1 1 107 . 5 1 1 A 10 10 VAL CA C 10 60.000 61.851 -1.851 1 1 108 . 5 1 1 A 10 10 VAL CB C 10 34.100 32.459 1.641 1 1 111 . 5 1 1 A 10 10 VAL N N 10 129.100 126.745 2.355 1 1 112 . 5 1 1 A 11 11 LYS H H 11 8.930 8.947 -0.017 1 1 113 . 5 1 1 A 11 11 LYS HA H 11 5.040 5.113 -0.073 1 1 122 . 5 1 1 A 11 11 LYS CA C 11 53.600 54.604 -1.004 1 1 123 . 5 1 1 A 11 11 LYS CB C 11 36.300 35.742 0.558 1 1 127 . 5 1 1 A 11 11 LYS N N 11 124.500 127.907 -3.407 1 1 128 . 5 1 1 A 12 12 GLY H H 12 7.130 7.552 -0.422 1 1 129 . 5 1 1 A 12 12 GLY HA2 H 12 3.820 3.964 -0.144 1 1 130 . 5 1 1 A 12 12 GLY HA3 H 12 4.270 4.144 0.126 1 1 131 . 5 1 1 A 12 12 GLY CA C 12 45.900 45.309 0.591 1 1 132 . 5 1 1 A 12 12 GLY N N 12 108.500 112.223 -3.723 1 1 133 . 5 1 1 A 13 13 LYS H H 13 9.070 8.868 0.202 1 1 134 . 5 1 1 A 13 13 LYS HA H 13 5.520 5.218 0.302 1 1 143 . 5 1 1 A 13 13 LYS CA C 13 54.300 54.770 -0.470 1 1 144 . 5 1 1 A 13 13 LYS CB C 13 38.300 36.075 2.225 1 1 148 . 5 1 1 A 13 13 LYS N N 13 121.300 120.815 0.485 1 1 149 . 5 1 1 A 14 14 PHE H H 14 9.370 9.155 0.215 1 1 150 . 5 1 1 A 14 14 PHE HA H 14 5.610 5.652 -0.042 1 1 158 . 5 1 1 A 14 14 PHE CA C 14 54.600 54.820 -0.220 1 1 159 . 5 1 1 A 14 14 PHE CB C 14 42.000 42.218 -0.218 1 1 163 . 5 1 1 A 14 14 PHE N N 14 118.100 119.861 -1.761 1 1 164 . 5 1 1 A 15 15 LEU H H 15 8.110 8.159 -0.049 1 1 165 . 5 1 1 A 15 15 LEU HA H 15 4.540 4.874 -0.334 1 1 175 . 5 1 1 A 15 15 LEU CA C 15 54.400 54.125 0.275 1 1 176 . 5 1 1 A 15 15 LEU CB C 15 43.200 43.243 -0.043 1 1 180 . 5 1 1 A 15 15 LEU N N 15 123.800 122.773 1.027 1 1 181 . 5 1 1 A 16 16 MET H H 16 8.440 9.010 -0.570 1 1 182 . 5 1 1 A 16 16 MET HA H 16 4.640 5.027 -0.387 1 1 190 . 5 1 1 A 16 16 MET CA C 16 53.800 54.129 -0.329 1 1 191 . 5 1 1 A 16 16 MET CB C 16 33.300 34.779 -1.479 1 1 194 . 5 1 1 A 16 16 MET N N 16 126.800 126.292 0.508 1 1 195 . 5 1 1 A 17 17 GLY H H 17 8.840 9.522 -0.682 1 1 196 . 5 1 1 A 17 17 GLY HA2 H 17 4.040 3.875 0.165 1 1 197 . 5 1 1 A 17 17 GLY HA3 H 17 3.640 3.877 -0.237 1 1 198 . 5 1 1 A 17 17 GLY CA C 17 47.200 46.764 0.436 1 1 199 . 5 1 1 A 17 17 GLY N N 17 116.800 114.282 2.518 1 1 200 . 5 1 1 A 18 18 ASP H H 18 8.590 8.553 0.037 1 1 201 . 5 1 1 A 18 18 ASP HA H 18 4.570 4.192 0.378 1 1 204 . 5 1 1 A 18 18 ASP CA C 18 53.600 55.819 -2.219 1 1 205 . 5 1 1 A 18 18 ASP CB C 18 40.800 39.284 1.516 1 1 206 . 5 1 1 A 18 18 ASP N N 18 124.100 111.645 12.455 1 1 207 . 5 1 1 A 19 19 LYS H H 19 7.700 7.609 0.091 1 1 208 . 5 1 1 A 19 19 LYS HA H 19 4.520 4.580 -0.060 1 1 217 . 5 1 1 A 19 19 LYS CA C 19 54.600 55.196 -0.596 1 1 218 . 5 1 1 A 19 19 LYS CB C 19 34.800 33.907 0.893 1 1 222 . 5 1 1 A 19 19 LYS N N 19 119.900 119.185 0.715 1 1 223 . 5 1 1 A 20 20 LEU H H 20 8.490 8.796 -0.306 1 1 224 . 5 1 1 A 20 20 LEU HA H 20 4.520 4.756 -0.236 1 1 234 . 5 1 1 A 20 20 LEU CA C 20 54.300 54.446 -0.146 1 1 235 . 5 1 1 A 20 20 LEU CB C 20 42.300 40.531 1.769 1 1 239 . 5 1 1 A 20 20 LEU N N 20 125.400 126.425 -1.025 1 1 240 . 5 1 1 A 21 21 GLN H H 21 9.000 8.413 0.587 1 1 241 . 5 1 1 A 21 21 GLN HA H 21 4.870 4.628 0.242 1 1 248 . 5 1 1 A 21 21 GLN CA C 21 51.300 52.219 -0.919 1 1 249 . 5 1 1 A 21 21 GLN CB C 21 30.600 29.135 1.465 1 1 251 . 5 1 1 A 21 21 GLN N N 21 125.900 123.858 2.042 1 1 253 . 5 1 1 A 22 22 PRO HA H 22 5.160 5.523 -0.363 1 1 260 . 5 1 1 A 22 22 PRO CA C 22 61.900 62.454 -0.554 1 1 261 . 5 1 1 A 22 22 PRO CB C 22 32.600 33.117 -0.517 1 1 264 . 5 1 1 A 23 23 PHE H H 23 8.310 9.016 -0.706 1 1 265 . 5 1 1 A 23 23 PHE HA H 23 5.200 5.407 -0.207 1 1 273 . 5 1 1 A 23 23 PHE CA C 23 56.900 55.855 1.045 1 1 274 . 5 1 1 A 23 23 PHE CB C 23 42.900 42.640 0.260 1 1 278 . 5 1 1 A 23 23 PHE N N 23 116.600 119.440 -2.840 1 1 279 . 5 1 1 A 24 24 THR H H 24 8.470 8.932 -0.462 1 1 280 . 5 1 1 A 24 24 THR HA H 24 5.150 5.042 0.108 1 1 285 . 5 1 1 A 24 24 THR CA C 24 61.700 61.704 -0.004 1 1 286 . 5 1 1 A 24 24 THR CB C 24 71.200 70.347 0.853 1 1 288 . 5 1 1 A 24 24 THR N N 24 117.200 115.607 1.593 1 1 289 . 5 1 1 A 25 25 LYS H H 25 9.660 9.102 0.558 1 1 290 . 5 1 1 A 25 25 LYS HA H 25 4.920 5.063 -0.143 1 1 299 . 5 1 1 A 25 25 LYS CA C 25 53.800 54.843 -1.043 1 1 300 . 5 1 1 A 25 25 LYS CB C 25 36.900 34.987 1.913 1 1 304 . 5 1 1 A 25 25 LYS N N 25 127.300 126.007 1.293 1 1 305 . 5 1 1 A 26 26 GLU H H 26 8.830 8.843 -0.013 1 1 306 . 5 1 1 A 26 26 GLU HA H 26 5.550 4.967 0.583 1 1 311 . 5 1 1 A 26 26 GLU CA C 26 54.200 55.688 -1.488 1 1 312 . 5 1 1 A 26 26 GLU CB C 26 31.600 30.935 0.665 1 1 314 . 5 1 1 A 26 26 GLU N N 26 124.200 124.322 -0.122 1 1 315 . 5 1 1 A 27 27 LEU H H 27 9.080 8.794 0.286 1 1 316 . 5 1 1 A 27 27 LEU HA H 27 4.670 4.942 -0.272 1 1 326 . 5 1 1 A 27 27 LEU CA C 27 54.500 53.691 0.809 1 1 327 . 5 1 1 A 27 27 LEU CB C 27 45.100 45.727 -0.627 1 1 331 . 5 1 1 A 27 27 LEU N N 27 119.900 121.655 -1.755 1 1 332 . 5 1 1 A 28 28 ASN H H 28 8.580 8.849 -0.269 1 1 333 . 5 1 1 A 28 28 ASN HA H 28 5.590 5.435 0.155 1 1 338 . 5 1 1 A 28 28 ASN CA C 28 51.800 52.252 -0.452 1 1 339 . 5 1 1 A 28 28 ASN CB C 28 39.800 39.693 0.107 1 1 340 . 5 1 1 A 28 28 ASN N N 28 118.300 118.262 0.038 1 1 342 . 5 1 1 A 29 29 ALA H H 29 8.860 8.867 -0.007 1 1 343 . 5 1 1 A 29 29 ALA HA H 29 4.540 4.786 -0.246 1 1 347 . 5 1 1 A 29 29 ALA CA C 29 51.700 51.576 0.124 1 1 348 . 5 1 1 A 29 29 ALA CB C 29 21.700 22.637 -0.937 1 1 349 . 5 1 1 A 29 29 ALA N N 29 123.700 120.724 2.976 1 1 350 . 5 1 1 A 30 30 ILE H H 30 8.790 8.576 0.214 1 1 351 . 5 1 1 A 30 30 ILE HA H 30 4.220 4.095 0.125 1 1 361 . 5 1 1 A 30 30 ILE CA C 30 62.700 63.020 -0.320 1 1 362 . 5 1 1 A 30 30 ILE CB C 30 38.200 38.707 -0.507 1 1 366 . 5 1 1 A 30 30 ILE N N 30 118.700 119.963 -1.263 1 1 367 . 5 1 1 A 31 31 ARG H H 31 7.570 7.636 -0.066 1 1 368 . 5 1 1 A 31 31 ARG HA H 31 4.710 4.489 0.221 1 1 375 . 5 1 1 A 31 31 ARG CA C 31 54.000 54.410 -0.410 1 1 376 . 5 1 1 A 31 31 ARG CB C 31 32.700 31.385 1.315 1 1 379 . 5 1 1 A 31 31 ARG N N 31 114.200 117.195 -2.995 1 1 380 . 5 1 1 A 32 32 GLU H H 32 9.230 8.781 0.449 1 1 381 . 5 1 1 A 32 32 GLU HA H 32 2.910 3.401 -0.491 1 1 386 . 5 1 1 A 32 32 GLU CA C 32 59.600 59.054 0.546 1 1 387 . 5 1 1 A 32 32 GLU CB C 32 29.200 28.726 0.474 1 1 389 . 5 1 1 A 32 32 GLU N N 32 123.600 119.469 4.131 1 1 390 . 5 1 1 A 33 33 GLU H H 33 9.420 8.385 1.035 1 1 391 . 5 1 1 A 33 33 GLU HA H 33 4.040 3.948 0.092 1 1 396 . 5 1 1 A 33 33 GLU CA C 33 59.600 59.355 0.245 1 1 397 . 5 1 1 A 33 33 GLU CB C 33 28.800 29.136 -0.336 1 1 399 . 5 1 1 A 33 33 GLU N N 33 115.500 119.885 -4.385 1 1 400 . 5 1 1 A 34 34 GLU H H 34 7.410 7.826 -0.416 1 1 401 . 5 1 1 A 34 34 GLU HA H 34 4.200 4.016 0.184 1 1 406 . 5 1 1 A 34 34 GLU CA C 34 57.200 59.031 -1.831 1 1 407 . 5 1 1 A 34 34 GLU CB C 34 30.700 29.615 1.085 1 1 409 . 5 1 1 A 34 34 GLU N N 34 116.100 119.514 -3.414 1 1 410 . 5 1 1 A 35 35 ILE H H 35 7.600 7.237 0.363 1 1 411 . 5 1 1 A 35 35 ILE HA H 35 3.300 3.550 -0.250 1 1 421 . 5 1 1 A 35 35 ILE CA C 35 63.900 65.300 -1.400 1 1 422 . 5 1 1 A 35 35 ILE CB C 35 37.300 37.472 -0.172 1 1 426 . 5 1 1 A 35 35 ILE N N 35 116.400 120.461 -4.061 1 1 427 . 5 1 1 A 36 36 TYR H H 36 6.790 7.865 -1.075 1 1 428 . 5 1 1 A 36 36 TYR HA H 36 3.350 3.850 -0.500 1 1 435 . 5 1 1 A 36 36 TYR CA C 36 62.200 60.938 1.262 1 1 436 . 5 1 1 A 36 36 TYR CB C 36 37.000 38.234 -1.234 1 1 439 . 5 1 1 A 36 36 TYR N N 36 115.800 120.044 -4.244 1 1 440 . 5 1 1 A 37 37 GLU H H 37 8.290 8.329 -0.039 1 1 441 . 5 1 1 A 37 37 GLU HA H 37 4.120 4.141 -0.021 1 1 446 . 5 1 1 A 37 37 GLU CA C 37 59.100 59.221 -0.121 1 1 447 . 5 1 1 A 37 37 GLU CB C 37 28.800 28.311 0.489 1 1 449 . 5 1 1 A 37 37 GLU N N 37 115.600 117.578 -1.978 1 1 450 . 5 1 1 A 38 38 ARG H H 38 7.510 7.494 0.016 1 1 451 . 5 1 1 A 38 38 ARG HA H 38 4.070 4.112 -0.042 1 1 458 . 5 1 1 A 38 38 ARG CA C 38 58.500 59.070 -0.570 1 1 459 . 5 1 1 A 38 38 ARG CB C 38 29.600 30.703 -1.103 1 1 462 . 5 1 1 A 38 38 ARG N N 38 118.100 119.488 -1.388 1 1 463 . 5 1 1 A 39 39 LEU H H 39 8.150 8.230 -0.080 1 1 464 . 5 1 1 A 39 39 LEU HA H 39 3.850 4.103 -0.253 1 1 474 . 5 1 1 A 39 39 LEU CA C 39 57.400 57.987 -0.587 1 1 475 . 5 1 1 A 39 39 LEU CB C 39 41.100 42.162 -1.062 1 1 479 . 5 1 1 A 39 39 LEU N N 39 120.800 119.056 1.744 1 1 480 . 5 1 1 A 40 40 TYR H H 40 8.730 8.086 0.644 1 1 481 . 5 1 1 A 40 40 TYR HA H 40 4.480 4.492 -0.012 1 1 488 . 5 1 1 A 40 40 TYR CA C 40 59.700 60.272 -0.572 1 1 489 . 5 1 1 A 40 40 TYR CB C 40 36.400 37.459 -1.059 1 1 492 . 5 1 1 A 40 40 TYR N N 40 117.900 118.813 -0.913 1 1 493 . 5 1 1 A 41 41 SER H H 41 8.350 8.169 0.181 1 1 494 . 5 1 1 A 41 41 SER HA H 41 4.340 4.263 0.077 1 1 497 . 5 1 1 A 41 41 SER CA C 41 61.400 61.526 -0.126 1 1 498 . 5 1 1 A 41 41 SER CB C 41 62.600 62.713 -0.113 1 1 499 . 5 1 1 A 41 41 SER N N 41 115.500 116.428 -0.928 1 1 500 . 5 1 1 A 42 42 GLU H H 42 7.860 8.303 -0.443 1 1 501 . 5 1 1 A 42 42 GLU HA H 42 4.070 3.925 0.145 1 1 506 . 5 1 1 A 42 42 GLU CA C 42 59.200 59.414 -0.214 1 1 507 . 5 1 1 A 42 42 GLU CB C 42 28.900 29.173 -0.273 1 1 509 . 5 1 1 A 42 42 GLU N N 42 123.300 121.065 2.235 1 1 510 . 5 1 1 A 43 43 PHE H H 43 8.440 8.520 -0.080 1 1 511 . 5 1 1 A 43 43 PHE HA H 43 4.150 4.487 -0.337 1 1 519 . 5 1 1 A 43 43 PHE CA C 43 61.700 57.410 4.290 1 1 520 . 5 1 1 A 43 43 PHE CB C 43 37.700 36.689 1.011 1 1 524 . 5 1 1 A 43 43 PHE N N 43 117.200 118.962 -1.762 1 1 525 . 5 1 1 A 44 44 GLY H H 44 8.360 8.279 0.081 1 1 526 . 5 1 1 A 44 44 GLY HA2 H 44 3.930 3.908 0.022 1 1 527 . 5 1 1 A 44 44 GLY HA3 H 44 3.930 3.920 0.010 1 1 528 . 5 1 1 A 44 44 GLY CA C 44 47.100 47.050 0.050 1 1 529 . 5 1 1 A 44 44 GLY N N 44 107.400 108.344 -0.944 1 1 530 . 5 1 1 A 45 45 SER H H 45 8.150 8.107 0.043 1 1 531 . 5 1 1 A 45 45 SER HA H 45 4.300 4.385 -0.085 1 1 534 . 5 1 1 A 45 45 SER CA C 45 60.400 61.806 -1.406 1 1 535 . 5 1 1 A 45 45 SER CB C 45 63.000 63.731 -0.731 1 1 536 . 5 1 1 A 45 45 SER N N 45 116.100 118.376 -2.276 1 1 537 . 5 1 1 A 46 46 LYS H H 46 8.330 8.342 -0.012 1 1 538 . 5 1 1 A 46 46 LYS HA H 46 4.090 4.104 -0.014 1 1 547 . 5 1 1 A 46 46 LYS CA C 46 57.800 58.131 -0.331 1 1 548 . 5 1 1 A 46 46 LYS CB C 46 32.400 31.247 1.153 1 1 552 . 5 1 1 A 46 46 LYS N N 46 119.300 119.184 0.116 1 1 553 . 5 1 1 A 47 47 HIS H H 47 7.020 7.592 -0.572 1 1 554 . 5 1 1 A 47 47 HIS HA H 47 4.870 4.747 0.123 1 1 558 . 5 1 1 A 47 47 HIS CA C 47 55.000 56.075 -1.075 1 1 559 . 5 1 1 A 47 47 HIS CB C 47 31.400 31.110 0.290 1 1 561 . 5 1 1 A 47 47 HIS N N 47 112.700 118.176 -5.476 1 1 562 . 5 1 1 A 48 48 ARG H H 48 7.470 7.717 -0.247 1 1 563 . 5 1 1 A 48 48 ARG HA H 48 4.220 4.312 -0.092 1 1 570 . 5 1 1 A 48 48 ARG CA C 48 56.800 57.207 -0.407 1 1 571 . 5 1 1 A 48 48 ARG CB C 48 26.600 27.130 -0.530 1 1 574 . 5 1 1 A 48 48 ARG N N 48 115.600 117.469 -1.869 1 1 575 . 5 1 1 A 49 49 VAL H H 49 7.620 8.182 -0.562 1 1 576 . 5 1 1 A 49 49 VAL HA H 49 4.630 4.285 0.345 1 1 584 . 5 1 1 A 49 49 VAL CA C 49 58.500 59.549 -1.049 1 1 585 . 5 1 1 A 49 49 VAL CB C 49 33.800 32.727 1.073 1 1 588 . 5 1 1 A 49 49 VAL N N 49 119.500 120.127 -0.627 1 1 589 . 5 1 1 A 50 50 PRO HA H 50 4.530 4.753 -0.223 1 1 596 . 5 1 1 A 50 50 PRO CA C 50 61.700 62.175 -0.475 1 1 597 . 5 1 1 A 50 50 PRO CB C 50 32.300 32.798 -0.498 1 1 600 . 5 1 1 A 51 51 ARG H H 51 8.200 8.412 -0.212 1 1 601 . 5 1 1 A 51 51 ARG HA H 51 3.750 3.573 0.177 1 1 608 . 5 1 1 A 51 51 ARG CA C 51 59.100 58.576 0.524 1 1 609 . 5 1 1 A 51 51 ARG CB C 51 29.200 29.182 0.018 1 1 612 . 5 1 1 A 51 51 ARG N N 51 120.200 121.738 -1.538 1 1 613 . 5 1 1 A 52 52 SER H H 52 7.840 8.068 -0.228 1 1 614 . 5 1 1 A 52 52 SER HA H 52 4.170 4.232 -0.062 1 1 617 . 5 1 1 A 52 52 SER CA C 52 59.400 60.429 -1.029 1 1 618 . 5 1 1 A 52 52 SER CB C 52 62.200 62.526 -0.326 1 1 619 . 5 1 1 A 52 52 SER N N 52 110.900 114.985 -4.085 1 1 620 . 5 1 1 A 53 53 LYS H H 53 7.930 7.918 0.012 1 1 621 . 5 1 1 A 53 53 LYS HA H 53 4.470 4.565 -0.095 1 1 630 . 5 1 1 A 53 53 LYS CA C 53 55.100 55.294 -0.194 1 1 631 . 5 1 1 A 53 53 LYS CB C 53 32.500 33.218 -0.718 1 1 635 . 5 1 1 A 53 53 LYS N N 53 120.400 117.957 2.443 1 1 636 . 5 1 1 A 54 54 VAL H H 54 7.460 7.357 0.103 1 1 637 . 5 1 1 A 54 54 VAL HA H 54 4.150 4.424 -0.274 1 1 645 . 5 1 1 A 54 54 VAL CA C 54 62.300 61.647 0.653 1 1 646 . 5 1 1 A 54 54 VAL CB C 54 33.100 33.365 -0.265 1 1 649 . 5 1 1 A 54 54 VAL N N 54 120.300 120.282 0.018 1 1 650 . 5 1 1 A 55 55 LYS H H 55 9.260 9.507 -0.247 1 1 651 . 5 1 1 A 55 55 LYS HA H 55 4.760 5.101 -0.341 1 1 660 . 5 1 1 A 55 55 LYS CA C 55 54.000 54.814 -0.814 1 1 661 . 5 1 1 A 55 55 LYS CB C 55 33.600 34.884 -1.284 1 1 665 . 5 1 1 A 55 55 LYS N N 55 128.300 128.952 -0.652 1 1 666 . 5 1 1 A 56 56 ILE H H 56 8.910 9.002 -0.092 1 1 667 . 5 1 1 A 56 56 ILE HA H 56 3.840 4.410 -0.570 1 1 677 . 5 1 1 A 56 56 ILE CA C 56 63.100 60.371 2.729 1 1 678 . 5 1 1 A 56 56 ILE CB C 56 37.900 39.458 -1.558 1 1 682 . 5 1 1 A 56 56 ILE N N 56 127.100 127.242 -0.142 1 1 683 . 5 1 1 A 57 57 GLU H H 57 9.080 8.911 0.169 1 1 684 . 5 1 1 A 57 57 GLU HA H 57 4.480 4.434 0.046 1 1 689 . 5 1 1 A 57 57 GLU CA C 57 57.100 58.198 -1.098 1 1 690 . 5 1 1 A 57 57 GLU CB C 57 31.600 30.810 0.790 1 1 692 . 5 1 1 A 57 57 GLU N N 57 126.800 127.151 -0.351 1 1 693 . 5 1 1 A 58 58 GLU H H 58 8.090 8.196 -0.106 1 1 694 . 5 1 1 A 58 58 GLU HA H 58 4.650 4.874 -0.224 1 1 699 . 5 1 1 A 58 58 GLU CA C 58 55.900 55.215 0.685 1 1 700 . 5 1 1 A 58 58 GLU CB C 58 33.700 33.469 0.231 1 1 702 . 5 1 1 A 58 58 GLU N N 58 118.200 116.641 1.559 1 1 703 . 5 1 1 A 59 59 ILE H H 59 8.530 8.934 -0.404 1 1 704 . 5 1 1 A 59 59 ILE HA H 59 4.670 4.688 -0.018 1 1 714 . 5 1 1 A 59 59 ILE CA C 59 61.100 60.694 0.406 1 1 715 . 5 1 1 A 59 59 ILE CB C 59 41.000 40.062 0.938 1 1 719 . 5 1 1 A 59 59 ILE N N 59 122.900 125.061 -2.161 1 1 720 . 5 1 1 A 60 60 GLU H H 60 8.900 9.204 -0.304 1 1 721 . 5 1 1 A 60 60 GLU HA H 60 4.850 4.964 -0.114 1 1 726 . 5 1 1 A 60 60 GLU CA C 60 54.100 54.739 -0.639 1 1 727 . 5 1 1 A 60 60 GLU CB C 60 33.500 31.722 1.778 1 1 729 . 5 1 1 A 60 60 GLU N N 60 126.500 129.126 -2.626 1 1 730 . 5 1 1 A 61 61 GLU H H 61 8.970 8.994 -0.024 1 1 731 . 5 1 1 A 61 61 GLU HA H 61 4.460 4.608 -0.148 1 1 736 . 5 1 1 A 61 61 GLU CA C 61 56.000 56.007 -0.007 1 1 737 . 5 1 1 A 61 61 GLU CB C 61 29.300 30.292 -0.992 1 1 739 . 5 1 1 A 61 61 GLU N N 61 127.000 128.332 -1.332 1 1 740 . 5 1 1 A 62 62 ILE H H 62 8.450 8.929 -0.479 1 1 741 . 5 1 1 A 62 62 ILE HA H 62 4.680 5.024 -0.344 1 1 751 . 5 1 1 A 62 62 ILE CA C 62 59.000 58.610 0.390 1 1 752 . 5 1 1 A 62 62 ILE CB C 62 40.700 41.659 -0.959 1 1 756 . 5 1 1 A 62 62 ILE N N 62 121.200 121.518 -0.318 1 1 757 . 5 1 1 A 63 63 SER H H 63 8.450 8.756 -0.306 1 1 758 . 5 1 1 A 63 63 SER HA H 63 4.790 4.645 0.145 1 1 761 . 5 1 1 A 63 63 SER CA C 63 55.900 56.911 -1.011 1 1 762 . 5 1 1 A 63 63 SER CB C 63 63.400 63.032 0.368 1 1 763 . 5 1 1 A 63 63 SER N N 63 117.300 118.824 -1.524 1 1 764 . 5 1 1 A 64 64 PRO HA H 64 4.030 4.330 -0.300 1 1 771 . 5 1 1 A 64 64 PRO CA C 64 65.100 65.483 -0.383 1 1 772 . 5 1 1 A 64 64 PRO CB C 64 31.600 31.593 0.007 1 1 775 . 5 1 1 A 65 65 GLU H H 65 8.500 8.882 -0.382 1 1 776 . 5 1 1 A 65 65 GLU HA H 65 4.050 4.148 -0.098 1 1 781 . 5 1 1 A 65 65 GLU CA C 65 58.200 57.164 1.036 1 1 782 . 5 1 1 A 65 65 GLU CB C 65 28.900 29.129 -0.229 1 1 784 . 5 1 1 A 65 65 GLU N N 65 114.800 115.445 -0.645 1 1 785 . 5 1 1 A 66 66 GLU H H 66 7.860 7.906 -0.046 1 1 786 . 5 1 1 A 66 66 GLU HA H 66 4.220 4.412 -0.192 1 1 791 . 5 1 1 A 66 66 GLU CA C 66 55.800 56.208 -0.408 1 1 792 . 5 1 1 A 66 66 GLU CB C 66 31.100 30.419 0.681 1 1 794 . 5 1 1 A 66 66 GLU N N 66 118.200 118.063 0.137 1 1 795 . 5 1 1 A 67 67 VAL H H 67 7.030 7.531 -0.501 1 1 796 . 5 1 1 A 67 67 VAL HA H 67 3.600 4.205 -0.605 1 1 804 . 5 1 1 A 67 67 VAL CA C 67 63.100 63.348 -0.248 1 1 805 . 5 1 1 A 67 67 VAL CB C 67 32.400 32.158 0.242 1 1 808 . 5 1 1 A 67 67 VAL N N 67 120.700 121.295 -0.595 1 1 809 . 5 1 1 A 68 68 GLN H H 68 10.280 8.865 1.415 1 1 810 . 5 1 1 A 68 68 GLN HA H 68 4.330 4.349 -0.019 1 1 817 . 5 1 1 A 68 68 GLN CA C 68 55.500 56.793 -1.293 1 1 818 . 5 1 1 A 68 68 GLN CB C 68 30.600 29.437 1.163 1 1 820 . 5 1 1 A 68 68 GLN N N 68 127.700 125.643 2.057 1 1 822 . 5 1 1 A 69 69 ASP H H 69 8.860 7.759 1.101 1 1 823 . 5 1 1 A 69 69 ASP HA H 69 4.760 4.758 0.002 1 1 826 . 5 1 1 A 69 69 ASP CA C 69 52.100 51.872 0.228 1 1 827 . 5 1 1 A 69 69 ASP CB C 69 42.000 41.791 0.209 1 1 828 . 5 1 1 A 69 69 ASP N N 69 125.600 120.353 5.247 1 1 829 . 5 1 1 A 70 70 PRO HA H 70 4.170 4.478 -0.308 1 1 836 . 5 1 1 A 70 70 PRO CA C 70 64.600 64.043 0.557 1 1 837 . 5 1 1 A 70 70 PRO CB C 70 32.200 31.859 0.341 1 1 840 . 5 1 1 A 71 71 VAL H H 71 8.250 7.065 1.185 1 1 841 . 5 1 1 A 71 71 VAL HA H 71 3.740 3.808 -0.068 1 1 849 . 5 1 1 A 71 71 VAL CA C 71 65.400 65.180 0.220 1 1 850 . 5 1 1 A 71 71 VAL CB C 71 31.300 31.810 -0.510 1 1 853 . 5 1 1 A 71 71 VAL N N 71 120.900 116.345 4.555 1 1 854 . 5 1 1 A 72 72 VAL H H 72 7.490 8.117 -0.627 1 1 855 . 5 1 1 A 72 72 VAL HA H 72 3.660 3.520 0.140 1 1 863 . 5 1 1 A 72 72 VAL CA C 72 65.100 66.695 -1.595 1 1 864 . 5 1 1 A 72 72 VAL CB C 72 31.400 31.437 -0.037 1 1 867 . 5 1 1 A 72 72 VAL N N 72 122.000 119.993 2.007 1 1 868 . 5 1 1 A 73 73 LYS H H 73 8.440 7.930 0.510 1 1 869 . 5 1 1 A 73 73 LYS HA H 73 3.730 3.860 -0.130 1 1 878 . 5 1 1 A 73 73 LYS CA C 73 59.200 59.367 -0.167 1 1 879 . 5 1 1 A 73 73 LYS CB C 73 32.600 32.166 0.434 1 1 883 . 5 1 1 A 73 73 LYS N N 73 120.600 120.204 0.396 1 1 884 . 5 1 1 A 74 74 ALA H H 74 7.460 7.873 -0.413 1 1 885 . 5 1 1 A 74 74 ALA HA H 74 4.120 4.021 0.099 1 1 889 . 5 1 1 A 74 74 ALA CA C 74 53.900 54.920 -1.020 1 1 890 . 5 1 1 A 74 74 ALA CB C 74 17.900 18.013 -0.113 1 1 891 . 5 1 1 A 74 74 ALA N N 74 119.000 121.444 -2.444 1 1 892 . 5 1 1 A 75 75 LEU H H 75 7.600 7.981 -0.381 1 1 893 . 5 1 1 A 75 75 LEU HA H 75 4.130 4.118 0.012 1 1 903 . 5 1 1 A 75 75 LEU CA C 75 57.200 57.796 -0.596 1 1 904 . 5 1 1 A 75 75 LEU CB C 75 41.900 41.749 0.151 1 1 908 . 5 1 1 A 75 75 LEU N N 75 119.700 119.814 -0.114 1 1 909 . 5 1 1 A 76 76 VAL H H 76 8.120 7.771 0.349 1 1 910 . 5 1 1 A 76 76 VAL HA H 76 3.830 3.760 0.070 1 1 918 . 5 1 1 A 76 76 VAL CA C 76 64.200 65.565 -1.365 1 1 919 . 5 1 1 A 76 76 VAL CB C 76 31.600 31.990 -0.390 1 1 922 . 5 1 1 A 76 76 VAL N N 76 116.600 118.849 -2.249 1 1 923 . 5 1 1 A 77 77 GLN H H 77 7.950 8.315 -0.365 1 1 924 . 5 1 1 A 77 77 GLN HA H 77 4.140 4.222 -0.082 1 1 931 . 5 1 1 A 77 77 GLN CA C 77 57.400 57.859 -0.459 1 1 932 . 5 1 1 A 77 77 GLN CB C 77 28.500 28.547 -0.047 1 1 934 . 5 1 1 A 77 77 GLN N N 77 119.700 117.663 2.037 1 1 936 . 5 1 1 A 78 78 ARG H H 78 7.880 8.160 -0.280 1 1 937 . 5 1 1 A 78 78 ARG HA H 78 4.200 4.139 0.061 1 1 944 . 5 1 1 A 78 78 ARG CA C 78 57.200 58.382 -1.182 1 1 945 . 5 1 1 A 78 78 ARG CB C 78 30.100 29.488 0.612 1 1 948 . 5 1 1 A 78 78 ARG N N 78 119.700 118.961 0.739 1 1 949 . 5 1 1 A 79 79 LEU H H 79 8.060 7.739 0.321 1 1 950 . 5 1 1 A 79 79 LEU HA H 79 4.210 4.587 -0.377 1 1 960 . 5 1 1 A 79 79 LEU CA C 79 55.700 55.461 0.239 1 1 961 . 5 1 1 A 79 79 LEU CB C 79 41.900 42.605 -0.705 1 1 965 . 5 1 1 A 79 79 LEU N N 79 121.100 115.624 5.476 1 1 966 . 5 1 1 A 80 80 GLU H H 80 8.120 7.664 0.456 1 1 967 . 5 1 1 A 80 80 GLU HA H 80 4.160 4.484 -0.324 1 1 972 . 5 1 1 A 80 80 GLU CA C 80 56.700 55.603 1.097 1 1 973 . 5 1 1 A 80 80 GLU CB C 80 29.900 29.003 0.897 1 1 975 . 5 1 1 A 80 80 GLU N N 80 119.500 121.050 -1.550 1 1 976 . 5 1 1 A 81 81 HIS H H 81 8.080 7.809 0.271 1 1 1 . 6 1 1 A 3 3 MET H H 3 8.510 9.065 -0.555 1 1 2 . 6 1 1 A 3 3 MET HA H 3 4.470 4.727 -0.257 1 1 7 . 6 1 1 A 3 3 MET CA C 3 55.200 54.572 0.628 1 1 8 . 6 1 1 A 3 3 MET CB C 3 33.400 32.085 1.315 1 1 10 . 6 1 1 A 3 3 MET N N 3 122.300 126.088 -3.788 1 1 11 . 6 1 1 A 4 4 LYS H H 4 8.510 8.348 0.162 1 1 12 . 6 1 1 A 4 4 LYS HA H 4 4.330 4.939 -0.609 1 1 21 . 6 1 1 A 4 4 LYS CA C 4 56.000 54.645 1.355 1 1 22 . 6 1 1 A 4 4 LYS CB C 4 32.800 34.266 -1.466 1 1 26 . 6 1 1 A 4 4 LYS N N 4 123.000 128.206 -5.206 1 1 27 . 6 1 1 A 5 5 THR H H 5 7.980 8.816 -0.836 1 1 28 . 6 1 1 A 5 5 THR HA H 5 4.170 4.453 -0.283 1 1 33 . 6 1 1 A 5 5 THR CA C 5 62.100 63.223 -1.123 1 1 34 . 6 1 1 A 5 5 THR CB C 5 69.300 69.656 -0.356 1 1 36 . 6 1 1 A 5 5 THR N N 5 115.200 122.184 -6.984 1 1 37 . 6 1 1 A 6 6 LYS H H 6 8.280 8.536 -0.256 1 1 38 . 6 1 1 A 6 6 LYS HA H 6 4.380 4.856 -0.476 1 1 47 . 6 1 1 A 6 6 LYS CA C 6 55.200 54.177 1.023 1 1 48 . 6 1 1 A 6 6 LYS CB C 6 35.800 35.581 0.219 1 1 52 . 6 1 1 A 6 6 LYS N N 6 124.200 126.424 -2.224 1 1 53 . 6 1 1 A 7 7 ILE H H 7 8.280 8.230 0.050 1 1 54 . 6 1 1 A 7 7 ILE HA H 7 4.490 4.722 -0.232 1 1 64 . 6 1 1 A 7 7 ILE CA C 7 59.700 60.139 -0.439 1 1 65 . 6 1 1 A 7 7 ILE CB C 7 38.500 38.731 -0.231 1 1 69 . 6 1 1 A 7 7 ILE N N 7 120.100 122.242 -2.142 1 1 70 . 6 1 1 A 8 8 PHE H H 8 8.940 9.443 -0.503 1 1 71 . 6 1 1 A 8 8 PHE HA H 8 5.280 5.198 0.082 1 1 79 . 6 1 1 A 8 8 PHE CA C 8 55.800 56.159 -0.359 1 1 80 . 6 1 1 A 8 8 PHE CB C 8 42.600 42.045 0.555 1 1 84 . 6 1 1 A 8 8 PHE N N 8 122.300 125.688 -3.388 1 1 85 . 6 1 1 A 9 9 ARG H H 9 9.590 9.227 0.363 1 1 86 . 6 1 1 A 9 9 ARG HA H 9 5.080 4.715 0.365 1 1 93 . 6 1 1 A 9 9 ARG CA C 9 54.900 55.749 -0.849 1 1 94 . 6 1 1 A 9 9 ARG CB C 9 32.700 31.116 1.584 1 1 97 . 6 1 1 A 9 9 ARG N N 9 122.700 124.446 -1.746 1 1 98 . 6 1 1 A 10 10 VAL H H 10 9.660 8.728 0.932 1 1 99 . 6 1 1 A 10 10 VAL HA H 10 5.010 4.983 0.027 1 1 107 . 6 1 1 A 10 10 VAL CA C 10 60.000 61.583 -1.583 1 1 108 . 6 1 1 A 10 10 VAL CB C 10 34.100 32.778 1.322 1 1 111 . 6 1 1 A 10 10 VAL N N 10 129.100 127.512 1.588 1 1 112 . 6 1 1 A 11 11 LYS H H 11 8.930 8.869 0.061 1 1 113 . 6 1 1 A 11 11 LYS HA H 11 5.040 5.386 -0.346 1 1 122 . 6 1 1 A 11 11 LYS CA C 11 53.600 54.636 -1.036 1 1 123 . 6 1 1 A 11 11 LYS CB C 11 36.300 35.387 0.913 1 1 127 . 6 1 1 A 11 11 LYS N N 11 124.500 128.006 -3.506 1 1 128 . 6 1 1 A 12 12 GLY H H 12 7.130 7.489 -0.359 1 1 129 . 6 1 1 A 12 12 GLY HA2 H 12 3.820 3.924 -0.104 1 1 130 . 6 1 1 A 12 12 GLY HA3 H 12 4.270 4.096 0.174 1 1 131 . 6 1 1 A 12 12 GLY CA C 12 45.900 45.243 0.657 1 1 132 . 6 1 1 A 12 12 GLY N N 12 108.500 112.017 -3.517 1 1 133 . 6 1 1 A 13 13 LYS H H 13 9.070 8.662 0.408 1 1 134 . 6 1 1 A 13 13 LYS HA H 13 5.520 5.331 0.189 1 1 143 . 6 1 1 A 13 13 LYS CA C 13 54.300 54.614 -0.314 1 1 144 . 6 1 1 A 13 13 LYS CB C 13 38.300 36.567 1.733 1 1 148 . 6 1 1 A 13 13 LYS N N 13 121.300 120.930 0.370 1 1 149 . 6 1 1 A 14 14 PHE H H 14 9.370 9.211 0.159 1 1 150 . 6 1 1 A 14 14 PHE HA H 14 5.610 5.647 -0.037 1 1 158 . 6 1 1 A 14 14 PHE CA C 14 54.600 55.081 -0.481 1 1 159 . 6 1 1 A 14 14 PHE CB C 14 42.000 42.431 -0.431 1 1 163 . 6 1 1 A 14 14 PHE N N 14 118.100 118.866 -0.766 1 1 164 . 6 1 1 A 15 15 LEU H H 15 8.110 8.668 -0.558 1 1 165 . 6 1 1 A 15 15 LEU HA H 15 4.540 4.714 -0.174 1 1 175 . 6 1 1 A 15 15 LEU CA C 15 54.400 54.016 0.384 1 1 176 . 6 1 1 A 15 15 LEU CB C 15 43.200 42.931 0.269 1 1 180 . 6 1 1 A 15 15 LEU N N 15 123.800 123.568 0.232 1 1 181 . 6 1 1 A 16 16 MET H H 16 8.440 8.870 -0.430 1 1 182 . 6 1 1 A 16 16 MET HA H 16 4.640 4.919 -0.279 1 1 190 . 6 1 1 A 16 16 MET CA C 16 53.800 53.651 0.149 1 1 191 . 6 1 1 A 16 16 MET CB C 16 33.300 34.034 -0.734 1 1 194 . 6 1 1 A 16 16 MET N N 16 126.800 126.805 -0.005 1 1 195 . 6 1 1 A 17 17 GLY H H 17 8.840 9.226 -0.386 1 1 196 . 6 1 1 A 17 17 GLY HA2 H 17 4.040 3.849 0.191 1 1 197 . 6 1 1 A 17 17 GLY HA3 H 17 3.640 3.850 -0.210 1 1 198 . 6 1 1 A 17 17 GLY CA C 17 47.200 46.739 0.461 1 1 199 . 6 1 1 A 17 17 GLY N N 17 116.800 114.169 2.631 1 1 200 . 6 1 1 A 18 18 ASP H H 18 8.590 8.585 0.005 1 1 201 . 6 1 1 A 18 18 ASP HA H 18 4.570 4.393 0.177 1 1 204 . 6 1 1 A 18 18 ASP CA C 18 53.600 55.625 -2.025 1 1 205 . 6 1 1 A 18 18 ASP CB C 18 40.800 40.570 0.230 1 1 206 . 6 1 1 A 18 18 ASP N N 18 124.100 116.645 7.455 1 1 207 . 6 1 1 A 19 19 LYS H H 19 7.700 7.337 0.363 1 1 208 . 6 1 1 A 19 19 LYS HA H 19 4.520 4.729 -0.209 1 1 217 . 6 1 1 A 19 19 LYS CA C 19 54.600 54.742 -0.142 1 1 218 . 6 1 1 A 19 19 LYS CB C 19 34.800 34.653 0.147 1 1 222 . 6 1 1 A 19 19 LYS N N 19 119.900 120.420 -0.520 1 1 223 . 6 1 1 A 20 20 LEU H H 20 8.490 8.563 -0.073 1 1 224 . 6 1 1 A 20 20 LEU HA H 20 4.520 4.756 -0.236 1 1 234 . 6 1 1 A 20 20 LEU CA C 20 54.300 53.806 0.494 1 1 235 . 6 1 1 A 20 20 LEU CB C 20 42.300 42.661 -0.361 1 1 239 . 6 1 1 A 20 20 LEU N N 20 125.400 123.494 1.906 1 1 240 . 6 1 1 A 21 21 GLN H H 21 9.000 8.469 0.531 1 1 241 . 6 1 1 A 21 21 GLN HA H 21 4.870 4.672 0.198 1 1 248 . 6 1 1 A 21 21 GLN CA C 21 51.300 51.912 -0.612 1 1 249 . 6 1 1 A 21 21 GLN CB C 21 30.600 30.003 0.597 1 1 251 . 6 1 1 A 21 21 GLN N N 21 125.900 123.260 2.640 1 1 253 . 6 1 1 A 22 22 PRO HA H 22 5.160 5.440 -0.280 1 1 260 . 6 1 1 A 22 22 PRO CA C 22 61.900 62.480 -0.580 1 1 261 . 6 1 1 A 22 22 PRO CB C 22 32.600 32.838 -0.238 1 1 264 . 6 1 1 A 23 23 PHE H H 23 8.310 8.905 -0.595 1 1 265 . 6 1 1 A 23 23 PHE HA H 23 5.200 5.431 -0.231 1 1 273 . 6 1 1 A 23 23 PHE CA C 23 56.900 55.794 1.106 1 1 274 . 6 1 1 A 23 23 PHE CB C 23 42.900 42.632 0.268 1 1 278 . 6 1 1 A 23 23 PHE N N 23 116.600 118.710 -2.110 1 1 279 . 6 1 1 A 24 24 THR H H 24 8.470 9.062 -0.592 1 1 280 . 6 1 1 A 24 24 THR HA H 24 5.150 5.120 0.030 1 1 285 . 6 1 1 A 24 24 THR CA C 24 61.700 61.614 0.086 1 1 286 . 6 1 1 A 24 24 THR CB C 24 71.200 69.501 1.699 1 1 288 . 6 1 1 A 24 24 THR N N 24 117.200 116.009 1.191 1 1 289 . 6 1 1 A 25 25 LYS H H 25 9.660 9.380 0.280 1 1 290 . 6 1 1 A 25 25 LYS HA H 25 4.920 4.832 0.088 1 1 299 . 6 1 1 A 25 25 LYS CA C 25 53.800 55.102 -1.302 1 1 300 . 6 1 1 A 25 25 LYS CB C 25 36.900 33.970 2.930 1 1 304 . 6 1 1 A 25 25 LYS N N 25 127.300 126.637 0.663 1 1 305 . 6 1 1 A 26 26 GLU H H 26 8.830 8.934 -0.104 1 1 306 . 6 1 1 A 26 26 GLU HA H 26 5.550 4.823 0.727 1 1 311 . 6 1 1 A 26 26 GLU CA C 26 54.200 56.173 -1.973 1 1 312 . 6 1 1 A 26 26 GLU CB C 26 31.600 30.284 1.316 1 1 314 . 6 1 1 A 26 26 GLU N N 26 124.200 124.561 -0.361 1 1 315 . 6 1 1 A 27 27 LEU H H 27 9.080 8.826 0.254 1 1 316 . 6 1 1 A 27 27 LEU HA H 27 4.670 4.959 -0.289 1 1 326 . 6 1 1 A 27 27 LEU CA C 27 54.500 53.649 0.851 1 1 327 . 6 1 1 A 27 27 LEU CB C 27 45.100 45.667 -0.567 1 1 331 . 6 1 1 A 27 27 LEU N N 27 119.900 121.449 -1.549 1 1 332 . 6 1 1 A 28 28 ASN H H 28 8.580 8.951 -0.371 1 1 333 . 6 1 1 A 28 28 ASN HA H 28 5.590 5.762 -0.172 1 1 338 . 6 1 1 A 28 28 ASN CA C 28 51.800 51.668 0.132 1 1 339 . 6 1 1 A 28 28 ASN CB C 28 39.800 40.154 -0.354 1 1 340 . 6 1 1 A 28 28 ASN N N 28 118.300 117.617 0.683 1 1 342 . 6 1 1 A 29 29 ALA H H 29 8.860 8.906 -0.046 1 1 343 . 6 1 1 A 29 29 ALA HA H 29 4.540 4.996 -0.456 1 1 347 . 6 1 1 A 29 29 ALA CA C 29 51.700 50.645 1.055 1 1 348 . 6 1 1 A 29 29 ALA CB C 29 21.700 23.184 -1.484 1 1 349 . 6 1 1 A 29 29 ALA N N 29 123.700 123.735 -0.035 1 1 350 . 6 1 1 A 30 30 ILE H H 30 8.790 8.488 0.302 1 1 351 . 6 1 1 A 30 30 ILE HA H 30 4.220 4.125 0.095 1 1 361 . 6 1 1 A 30 30 ILE CA C 30 62.700 63.027 -0.327 1 1 362 . 6 1 1 A 30 30 ILE CB C 30 38.200 38.722 -0.522 1 1 366 . 6 1 1 A 30 30 ILE N N 30 118.700 121.212 -2.512 1 1 367 . 6 1 1 A 31 31 ARG H H 31 7.570 7.659 -0.089 1 1 368 . 6 1 1 A 31 31 ARG HA H 31 4.710 4.610 0.100 1 1 375 . 6 1 1 A 31 31 ARG CA C 31 54.000 54.840 -0.840 1 1 376 . 6 1 1 A 31 31 ARG CB C 31 32.700 32.263 0.437 1 1 379 . 6 1 1 A 31 31 ARG N N 31 114.200 117.458 -3.258 1 1 380 . 6 1 1 A 32 32 GLU H H 32 9.230 8.984 0.246 1 1 381 . 6 1 1 A 32 32 GLU HA H 32 2.910 3.617 -0.707 1 1 386 . 6 1 1 A 32 32 GLU CA C 32 59.600 59.235 0.365 1 1 387 . 6 1 1 A 32 32 GLU CB C 32 29.200 29.194 0.006 1 1 389 . 6 1 1 A 32 32 GLU N N 32 123.600 120.614 2.986 1 1 390 . 6 1 1 A 33 33 GLU H H 33 9.420 8.547 0.873 1 1 391 . 6 1 1 A 33 33 GLU HA H 33 4.040 4.127 -0.087 1 1 396 . 6 1 1 A 33 33 GLU CA C 33 59.600 59.569 0.031 1 1 397 . 6 1 1 A 33 33 GLU CB C 33 28.800 29.266 -0.466 1 1 399 . 6 1 1 A 33 33 GLU N N 33 115.500 120.876 -5.376 1 1 400 . 6 1 1 A 34 34 GLU H H 34 7.410 7.987 -0.577 1 1 401 . 6 1 1 A 34 34 GLU HA H 34 4.200 4.109 0.091 1 1 406 . 6 1 1 A 34 34 GLU CA C 34 57.200 59.187 -1.987 1 1 407 . 6 1 1 A 34 34 GLU CB C 34 30.700 29.703 0.997 1 1 409 . 6 1 1 A 34 34 GLU N N 34 116.100 120.772 -4.672 1 1 410 . 6 1 1 A 35 35 ILE H H 35 7.600 8.153 -0.553 1 1 411 . 6 1 1 A 35 35 ILE HA H 35 3.300 3.650 -0.350 1 1 421 . 6 1 1 A 35 35 ILE CA C 35 63.900 65.510 -1.610 1 1 422 . 6 1 1 A 35 35 ILE CB C 35 37.300 37.735 -0.435 1 1 426 . 6 1 1 A 35 35 ILE N N 35 116.400 120.528 -4.128 1 1 427 . 6 1 1 A 36 36 TYR H H 36 6.790 8.357 -1.567 1 1 428 . 6 1 1 A 36 36 TYR HA H 36 3.350 3.907 -0.557 1 1 435 . 6 1 1 A 36 36 TYR CA C 36 62.200 60.691 1.509 1 1 436 . 6 1 1 A 36 36 TYR CB C 36 37.000 38.131 -1.131 1 1 439 . 6 1 1 A 36 36 TYR N N 36 115.800 120.211 -4.411 1 1 440 . 6 1 1 A 37 37 GLU H H 37 8.290 8.279 0.011 1 1 441 . 6 1 1 A 37 37 GLU HA H 37 4.120 3.875 0.245 1 1 446 . 6 1 1 A 37 37 GLU CA C 37 59.100 60.069 -0.969 1 1 447 . 6 1 1 A 37 37 GLU CB C 37 28.800 29.391 -0.591 1 1 449 . 6 1 1 A 37 37 GLU N N 37 115.600 119.090 -3.490 1 1 450 . 6 1 1 A 38 38 ARG H H 38 7.510 7.978 -0.468 1 1 451 . 6 1 1 A 38 38 ARG HA H 38 4.070 4.085 -0.015 1 1 458 . 6 1 1 A 38 38 ARG CA C 38 58.500 58.826 -0.326 1 1 459 . 6 1 1 A 38 38 ARG CB C 38 29.600 29.724 -0.124 1 1 462 . 6 1 1 A 38 38 ARG N N 38 118.100 119.730 -1.630 1 1 463 . 6 1 1 A 39 39 LEU H H 39 8.150 8.177 -0.027 1 1 464 . 6 1 1 A 39 39 LEU HA H 39 3.850 3.985 -0.135 1 1 474 . 6 1 1 A 39 39 LEU CA C 39 57.400 57.873 -0.473 1 1 475 . 6 1 1 A 39 39 LEU CB C 39 41.100 41.944 -0.844 1 1 479 . 6 1 1 A 39 39 LEU N N 39 120.800 118.255 2.545 1 1 480 . 6 1 1 A 40 40 TYR H H 40 8.730 7.890 0.840 1 1 481 . 6 1 1 A 40 40 TYR HA H 40 4.480 4.523 -0.043 1 1 488 . 6 1 1 A 40 40 TYR CA C 40 59.700 60.294 -0.594 1 1 489 . 6 1 1 A 40 40 TYR CB C 40 36.400 37.680 -1.280 1 1 492 . 6 1 1 A 40 40 TYR N N 40 117.900 119.074 -1.174 1 1 493 . 6 1 1 A 41 41 SER H H 41 8.350 8.124 0.226 1 1 494 . 6 1 1 A 41 41 SER HA H 41 4.340 4.118 0.222 1 1 497 . 6 1 1 A 41 41 SER CA C 41 61.400 61.750 -0.350 1 1 498 . 6 1 1 A 41 41 SER CB C 41 62.600 62.899 -0.299 1 1 499 . 6 1 1 A 41 41 SER N N 41 115.500 115.766 -0.266 1 1 500 . 6 1 1 A 42 42 GLU H H 42 7.860 7.815 0.045 1 1 501 . 6 1 1 A 42 42 GLU HA H 42 4.070 3.903 0.167 1 1 506 . 6 1 1 A 42 42 GLU CA C 42 59.200 59.417 -0.217 1 1 507 . 6 1 1 A 42 42 GLU CB C 42 28.900 29.143 -0.243 1 1 509 . 6 1 1 A 42 42 GLU N N 42 123.300 120.612 2.688 1 1 510 . 6 1 1 A 43 43 PHE H H 43 8.440 8.491 -0.051 1 1 511 . 6 1 1 A 43 43 PHE HA H 43 4.150 4.468 -0.318 1 1 519 . 6 1 1 A 43 43 PHE CA C 43 61.700 58.060 3.640 1 1 520 . 6 1 1 A 43 43 PHE CB C 43 37.700 36.956 0.744 1 1 524 . 6 1 1 A 43 43 PHE N N 43 117.200 118.898 -1.698 1 1 525 . 6 1 1 A 44 44 GLY H H 44 8.360 8.601 -0.241 1 1 526 . 6 1 1 A 44 44 GLY HA2 H 44 3.930 3.869 0.061 1 1 527 . 6 1 1 A 44 44 GLY HA3 H 44 3.930 3.882 0.048 1 1 528 . 6 1 1 A 44 44 GLY CA C 44 47.100 47.478 -0.378 1 1 529 . 6 1 1 A 44 44 GLY N N 44 107.400 108.466 -1.066 1 1 530 . 6 1 1 A 45 45 SER H H 45 8.150 8.056 0.094 1 1 531 . 6 1 1 A 45 45 SER HA H 45 4.300 4.165 0.135 1 1 534 . 6 1 1 A 45 45 SER CA C 45 60.400 62.294 -1.894 1 1 535 . 6 1 1 A 45 45 SER CB C 45 63.000 63.279 -0.279 1 1 536 . 6 1 1 A 45 45 SER N N 45 116.100 119.558 -3.458 1 1 537 . 6 1 1 A 46 46 LYS H H 46 8.330 7.895 0.435 1 1 538 . 6 1 1 A 46 46 LYS HA H 46 4.090 4.082 0.008 1 1 547 . 6 1 1 A 46 46 LYS CA C 46 57.800 57.809 -0.009 1 1 548 . 6 1 1 A 46 46 LYS CB C 46 32.400 32.136 0.264 1 1 552 . 6 1 1 A 46 46 LYS N N 46 119.300 118.948 0.352 1 1 553 . 6 1 1 A 47 47 HIS H H 47 7.020 7.451 -0.431 1 1 554 . 6 1 1 A 47 47 HIS HA H 47 4.870 4.712 0.158 1 1 558 . 6 1 1 A 47 47 HIS CA C 47 55.000 55.821 -0.821 1 1 559 . 6 1 1 A 47 47 HIS CB C 47 31.400 31.651 -0.251 1 1 561 . 6 1 1 A 47 47 HIS N N 47 112.700 116.601 -3.901 1 1 562 . 6 1 1 A 48 48 ARG H H 48 7.470 7.846 -0.376 1 1 563 . 6 1 1 A 48 48 ARG HA H 48 4.220 4.102 0.118 1 1 570 . 6 1 1 A 48 48 ARG CA C 48 56.800 57.334 -0.534 1 1 571 . 6 1 1 A 48 48 ARG CB C 48 26.600 27.015 -0.415 1 1 574 . 6 1 1 A 48 48 ARG N N 48 115.600 116.103 -0.503 1 1 575 . 6 1 1 A 49 49 VAL H H 49 7.620 8.017 -0.397 1 1 576 . 6 1 1 A 49 49 VAL HA H 49 4.630 4.177 0.453 1 1 584 . 6 1 1 A 49 49 VAL CA C 49 58.500 60.175 -1.675 1 1 585 . 6 1 1 A 49 49 VAL CB C 49 33.800 32.359 1.441 1 1 588 . 6 1 1 A 49 49 VAL N N 49 119.500 120.191 -0.691 1 1 589 . 6 1 1 A 50 50 PRO HA H 50 4.530 4.597 -0.067 1 1 596 . 6 1 1 A 50 50 PRO CA C 50 61.700 62.767 -1.067 1 1 597 . 6 1 1 A 50 50 PRO CB C 50 32.300 32.445 -0.145 1 1 600 . 6 1 1 A 51 51 ARG H H 51 8.200 8.358 -0.158 1 1 601 . 6 1 1 A 51 51 ARG HA H 51 3.750 3.653 0.097 1 1 608 . 6 1 1 A 51 51 ARG CA C 51 59.100 58.439 0.661 1 1 609 . 6 1 1 A 51 51 ARG CB C 51 29.200 28.951 0.249 1 1 612 . 6 1 1 A 51 51 ARG N N 51 120.200 123.321 -3.121 1 1 613 . 6 1 1 A 52 52 SER H H 52 7.840 7.867 -0.027 1 1 614 . 6 1 1 A 52 52 SER HA H 52 4.170 4.213 -0.043 1 1 617 . 6 1 1 A 52 52 SER CA C 52 59.400 60.786 -1.386 1 1 618 . 6 1 1 A 52 52 SER CB C 52 62.200 62.790 -0.590 1 1 619 . 6 1 1 A 52 52 SER N N 52 110.900 114.995 -4.095 1 1 620 . 6 1 1 A 53 53 LYS H H 53 7.930 7.649 0.281 1 1 621 . 6 1 1 A 53 53 LYS HA H 53 4.470 4.329 0.141 1 1 630 . 6 1 1 A 53 53 LYS CA C 53 55.100 56.009 -0.909 1 1 631 . 6 1 1 A 53 53 LYS CB C 53 32.500 33.246 -0.746 1 1 635 . 6 1 1 A 53 53 LYS N N 53 120.400 117.371 3.029 1 1 636 . 6 1 1 A 54 54 VAL H H 54 7.460 7.373 0.087 1 1 637 . 6 1 1 A 54 54 VAL HA H 54 4.150 4.093 0.057 1 1 645 . 6 1 1 A 54 54 VAL CA C 54 62.300 61.860 0.440 1 1 646 . 6 1 1 A 54 54 VAL CB C 54 33.100 31.752 1.348 1 1 649 . 6 1 1 A 54 54 VAL N N 54 120.300 120.503 -0.203 1 1 650 . 6 1 1 A 55 55 LYS H H 55 9.260 9.330 -0.070 1 1 651 . 6 1 1 A 55 55 LYS HA H 55 4.760 4.874 -0.114 1 1 660 . 6 1 1 A 55 55 LYS CA C 55 54.000 55.102 -1.102 1 1 661 . 6 1 1 A 55 55 LYS CB C 55 33.600 33.869 -0.269 1 1 665 . 6 1 1 A 55 55 LYS N N 55 128.300 128.565 -0.265 1 1 666 . 6 1 1 A 56 56 ILE H H 56 8.910 9.007 -0.097 1 1 667 . 6 1 1 A 56 56 ILE HA H 56 3.840 4.201 -0.361 1 1 677 . 6 1 1 A 56 56 ILE CA C 56 63.100 61.655 1.445 1 1 678 . 6 1 1 A 56 56 ILE CB C 56 37.900 37.115 0.785 1 1 682 . 6 1 1 A 56 56 ILE N N 56 127.100 128.146 -1.046 1 1 683 . 6 1 1 A 57 57 GLU H H 57 9.080 8.836 0.244 1 1 684 . 6 1 1 A 57 57 GLU HA H 57 4.480 4.618 -0.138 1 1 689 . 6 1 1 A 57 57 GLU CA C 57 57.100 57.519 -0.419 1 1 690 . 6 1 1 A 57 57 GLU CB C 57 31.600 31.611 -0.011 1 1 692 . 6 1 1 A 57 57 GLU N N 57 126.800 127.647 -0.847 1 1 693 . 6 1 1 A 58 58 GLU H H 58 8.090 8.003 0.087 1 1 694 . 6 1 1 A 58 58 GLU HA H 58 4.650 4.973 -0.323 1 1 699 . 6 1 1 A 58 58 GLU CA C 58 55.900 55.105 0.795 1 1 700 . 6 1 1 A 58 58 GLU CB C 58 33.700 33.230 0.470 1 1 702 . 6 1 1 A 58 58 GLU N N 58 118.200 119.146 -0.946 1 1 703 . 6 1 1 A 59 59 ILE H H 59 8.530 8.878 -0.348 1 1 704 . 6 1 1 A 59 59 ILE HA H 59 4.670 4.641 0.029 1 1 714 . 6 1 1 A 59 59 ILE CA C 59 61.100 60.859 0.241 1 1 715 . 6 1 1 A 59 59 ILE CB C 59 41.000 39.912 1.088 1 1 719 . 6 1 1 A 59 59 ILE N N 59 122.900 125.815 -2.915 1 1 720 . 6 1 1 A 60 60 GLU H H 60 8.900 9.242 -0.342 1 1 721 . 6 1 1 A 60 60 GLU HA H 60 4.850 4.812 0.038 1 1 726 . 6 1 1 A 60 60 GLU CA C 60 54.100 55.538 -1.438 1 1 727 . 6 1 1 A 60 60 GLU CB C 60 33.500 30.827 2.673 1 1 729 . 6 1 1 A 60 60 GLU N N 60 126.500 127.126 -0.626 1 1 730 . 6 1 1 A 61 61 GLU H H 61 8.970 9.057 -0.087 1 1 731 . 6 1 1 A 61 61 GLU HA H 61 4.460 4.609 -0.149 1 1 736 . 6 1 1 A 61 61 GLU CA C 61 56.000 57.113 -1.113 1 1 737 . 6 1 1 A 61 61 GLU CB C 61 29.300 30.766 -1.466 1 1 739 . 6 1 1 A 61 61 GLU N N 61 127.000 126.908 0.092 1 1 740 . 6 1 1 A 62 62 ILE H H 62 8.450 8.657 -0.207 1 1 741 . 6 1 1 A 62 62 ILE HA H 62 4.680 5.028 -0.348 1 1 751 . 6 1 1 A 62 62 ILE CA C 62 59.000 58.841 0.159 1 1 752 . 6 1 1 A 62 62 ILE CB C 62 40.700 41.887 -1.187 1 1 756 . 6 1 1 A 62 62 ILE N N 62 121.200 121.410 -0.210 1 1 757 . 6 1 1 A 63 63 SER H H 63 8.450 8.851 -0.401 1 1 758 . 6 1 1 A 63 63 SER HA H 63 4.790 4.708 0.082 1 1 761 . 6 1 1 A 63 63 SER CA C 63 55.900 56.888 -0.988 1 1 762 . 6 1 1 A 63 63 SER CB C 63 63.400 62.967 0.433 1 1 763 . 6 1 1 A 63 63 SER N N 63 117.300 118.124 -0.824 1 1 764 . 6 1 1 A 64 64 PRO HA H 64 4.030 4.263 -0.233 1 1 771 . 6 1 1 A 64 64 PRO CA C 64 65.100 65.160 -0.060 1 1 772 . 6 1 1 A 64 64 PRO CB C 64 31.600 31.896 -0.296 1 1 775 . 6 1 1 A 65 65 GLU H H 65 8.500 8.957 -0.457 1 1 776 . 6 1 1 A 65 65 GLU HA H 65 4.050 4.148 -0.098 1 1 781 . 6 1 1 A 65 65 GLU CA C 65 58.200 58.487 -0.287 1 1 782 . 6 1 1 A 65 65 GLU CB C 65 28.900 29.006 -0.106 1 1 784 . 6 1 1 A 65 65 GLU N N 65 114.800 115.805 -1.005 1 1 785 . 6 1 1 A 66 66 GLU H H 66 7.860 7.839 0.021 1 1 786 . 6 1 1 A 66 66 GLU HA H 66 4.220 4.326 -0.106 1 1 791 . 6 1 1 A 66 66 GLU CA C 66 55.800 57.590 -1.790 1 1 792 . 6 1 1 A 66 66 GLU CB C 66 31.100 30.076 1.024 1 1 794 . 6 1 1 A 66 66 GLU N N 66 118.200 117.825 0.375 1 1 795 . 6 1 1 A 67 67 VAL H H 67 7.030 7.397 -0.367 1 1 796 . 6 1 1 A 67 67 VAL HA H 67 3.600 3.913 -0.313 1 1 804 . 6 1 1 A 67 67 VAL CA C 67 63.100 63.664 -0.564 1 1 805 . 6 1 1 A 67 67 VAL CB C 67 32.400 32.180 0.220 1 1 808 . 6 1 1 A 67 67 VAL N N 67 120.700 120.948 -0.248 1 1 809 . 6 1 1 A 68 68 GLN H H 68 10.280 8.941 1.339 1 1 810 . 6 1 1 A 68 68 GLN HA H 68 4.330 4.381 -0.051 1 1 817 . 6 1 1 A 68 68 GLN CA C 68 55.500 56.887 -1.387 1 1 818 . 6 1 1 A 68 68 GLN CB C 68 30.600 29.699 0.901 1 1 820 . 6 1 1 A 68 68 GLN N N 68 127.700 126.357 1.343 1 1 822 . 6 1 1 A 69 69 ASP H H 69 8.860 7.969 0.891 1 1 823 . 6 1 1 A 69 69 ASP HA H 69 4.760 4.822 -0.062 1 1 826 . 6 1 1 A 69 69 ASP CA C 69 52.100 51.655 0.445 1 1 827 . 6 1 1 A 69 69 ASP CB C 69 42.000 41.781 0.219 1 1 828 . 6 1 1 A 69 69 ASP N N 69 125.600 120.186 5.414 1 1 829 . 6 1 1 A 70 70 PRO HA H 70 4.170 4.400 -0.230 1 1 836 . 6 1 1 A 70 70 PRO CA C 70 64.600 64.530 0.070 1 1 837 . 6 1 1 A 70 70 PRO CB C 70 32.200 32.153 0.047 1 1 840 . 6 1 1 A 71 71 VAL H H 71 8.250 6.936 1.314 1 1 841 . 6 1 1 A 71 71 VAL HA H 71 3.740 3.784 -0.044 1 1 849 . 6 1 1 A 71 71 VAL CA C 71 65.400 65.340 0.060 1 1 850 . 6 1 1 A 71 71 VAL CB C 71 31.300 31.686 -0.386 1 1 853 . 6 1 1 A 71 71 VAL N N 71 120.900 116.682 4.218 1 1 854 . 6 1 1 A 72 72 VAL H H 72 7.490 8.120 -0.630 1 1 855 . 6 1 1 A 72 72 VAL HA H 72 3.660 3.514 0.146 1 1 863 . 6 1 1 A 72 72 VAL CA C 72 65.100 66.686 -1.586 1 1 864 . 6 1 1 A 72 72 VAL CB C 72 31.400 31.405 -0.005 1 1 867 . 6 1 1 A 72 72 VAL N N 72 122.000 120.127 1.873 1 1 868 . 6 1 1 A 73 73 LYS H H 73 8.440 8.062 0.378 1 1 869 . 6 1 1 A 73 73 LYS HA H 73 3.730 3.877 -0.147 1 1 878 . 6 1 1 A 73 73 LYS CA C 73 59.200 59.310 -0.110 1 1 879 . 6 1 1 A 73 73 LYS CB C 73 32.600 32.348 0.252 1 1 883 . 6 1 1 A 73 73 LYS N N 73 120.600 120.194 0.406 1 1 884 . 6 1 1 A 74 74 ALA H H 74 7.460 7.822 -0.362 1 1 885 . 6 1 1 A 74 74 ALA HA H 74 4.120 4.080 0.040 1 1 889 . 6 1 1 A 74 74 ALA CA C 74 53.900 55.050 -1.150 1 1 890 . 6 1 1 A 74 74 ALA CB C 74 17.900 18.394 -0.494 1 1 891 . 6 1 1 A 74 74 ALA N N 74 119.000 120.812 -1.812 1 1 892 . 6 1 1 A 75 75 LEU H H 75 7.600 7.954 -0.354 1 1 893 . 6 1 1 A 75 75 LEU HA H 75 4.130 4.043 0.087 1 1 903 . 6 1 1 A 75 75 LEU CA C 75 57.200 57.765 -0.565 1 1 904 . 6 1 1 A 75 75 LEU CB C 75 41.900 41.356 0.544 1 1 908 . 6 1 1 A 75 75 LEU N N 75 119.700 120.470 -0.770 1 1 909 . 6 1 1 A 76 76 VAL H H 76 8.120 7.421 0.699 1 1 910 . 6 1 1 A 76 76 VAL HA H 76 3.830 3.715 0.115 1 1 918 . 6 1 1 A 76 76 VAL CA C 76 64.200 65.784 -1.584 1 1 919 . 6 1 1 A 76 76 VAL CB C 76 31.600 31.700 -0.100 1 1 922 . 6 1 1 A 76 76 VAL N N 76 116.600 119.394 -2.794 1 1 923 . 6 1 1 A 77 77 GLN H H 77 7.950 8.466 -0.516 1 1 924 . 6 1 1 A 77 77 GLN HA H 77 4.140 3.999 0.141 1 1 931 . 6 1 1 A 77 77 GLN CA C 77 57.400 58.706 -1.306 1 1 932 . 6 1 1 A 77 77 GLN CB C 77 28.500 28.370 0.130 1 1 934 . 6 1 1 A 77 77 GLN N N 77 119.700 117.653 2.047 1 1 936 . 6 1 1 A 78 78 ARG H H 78 7.880 8.254 -0.374 1 1 937 . 6 1 1 A 78 78 ARG HA H 78 4.200 3.984 0.216 1 1 944 . 6 1 1 A 78 78 ARG CA C 78 57.200 58.696 -1.496 1 1 945 . 6 1 1 A 78 78 ARG CB C 78 30.100 30.152 -0.052 1 1 948 . 6 1 1 A 78 78 ARG N N 78 119.700 118.642 1.058 1 1 949 . 6 1 1 A 79 79 LEU H H 79 8.060 7.571 0.489 1 1 950 . 6 1 1 A 79 79 LEU HA H 79 4.210 4.217 -0.007 1 1 960 . 6 1 1 A 79 79 LEU CA C 79 55.700 54.068 1.632 1 1 961 . 6 1 1 A 79 79 LEU CB C 79 41.900 42.343 -0.443 1 1 965 . 6 1 1 A 79 79 LEU N N 79 121.100 113.956 7.144 1 1 966 . 6 1 1 A 80 80 GLU H H 80 8.120 7.527 0.593 1 1 967 . 6 1 1 A 80 80 GLU HA H 80 4.160 4.280 -0.120 1 1 972 . 6 1 1 A 80 80 GLU CA C 80 56.700 56.641 0.059 1 1 973 . 6 1 1 A 80 80 GLU CB C 80 29.900 30.217 -0.317 1 1 975 . 6 1 1 A 80 80 GLU N N 80 119.500 121.484 -1.984 1 1 976 . 6 1 1 A 81 81 HIS H H 81 8.080 8.088 -0.008 1 1 1 . 7 1 1 A 3 3 MET H H 3 8.510 8.719 -0.209 1 1 2 . 7 1 1 A 3 3 MET HA H 3 4.470 4.551 -0.081 1 1 7 . 7 1 1 A 3 3 MET CA C 3 55.200 56.070 -0.870 1 1 8 . 7 1 1 A 3 3 MET CB C 3 33.400 33.136 0.264 1 1 10 . 7 1 1 A 3 3 MET N N 3 122.300 124.247 -1.947 1 1 11 . 7 1 1 A 4 4 LYS H H 4 8.510 8.511 -0.001 1 1 12 . 7 1 1 A 4 4 LYS HA H 4 4.330 4.764 -0.434 1 1 21 . 7 1 1 A 4 4 LYS CA C 4 56.000 55.236 0.764 1 1 22 . 7 1 1 A 4 4 LYS CB C 4 32.800 36.009 -3.209 1 1 26 . 7 1 1 A 4 4 LYS N N 4 123.000 127.271 -4.271 1 1 27 . 7 1 1 A 5 5 THR H H 5 7.980 8.752 -0.772 1 1 28 . 7 1 1 A 5 5 THR HA H 5 4.170 4.666 -0.496 1 1 33 . 7 1 1 A 5 5 THR CA C 5 62.100 61.496 0.604 1 1 34 . 7 1 1 A 5 5 THR CB C 5 69.300 69.897 -0.597 1 1 36 . 7 1 1 A 5 5 THR N N 5 115.200 120.206 -5.006 1 1 37 . 7 1 1 A 6 6 LYS H H 6 8.280 8.555 -0.275 1 1 38 . 7 1 1 A 6 6 LYS HA H 6 4.380 4.379 0.001 1 1 47 . 7 1 1 A 6 6 LYS CA C 6 55.200 56.188 -0.988 1 1 48 . 7 1 1 A 6 6 LYS CB C 6 35.800 33.081 2.719 1 1 52 . 7 1 1 A 6 6 LYS N N 6 124.200 126.932 -2.732 1 1 53 . 7 1 1 A 7 7 ILE H H 7 8.280 8.121 0.159 1 1 54 . 7 1 1 A 7 7 ILE HA H 7 4.490 4.724 -0.234 1 1 64 . 7 1 1 A 7 7 ILE CA C 7 59.700 59.202 0.498 1 1 65 . 7 1 1 A 7 7 ILE CB C 7 38.500 38.103 0.397 1 1 69 . 7 1 1 A 7 7 ILE N N 7 120.100 123.250 -3.150 1 1 70 . 7 1 1 A 8 8 PHE H H 8 8.940 9.392 -0.452 1 1 71 . 7 1 1 A 8 8 PHE HA H 8 5.280 5.353 -0.073 1 1 79 . 7 1 1 A 8 8 PHE CA C 8 55.800 57.190 -1.390 1 1 80 . 7 1 1 A 8 8 PHE CB C 8 42.600 40.737 1.863 1 1 84 . 7 1 1 A 8 8 PHE N N 8 122.300 127.022 -4.722 1 1 85 . 7 1 1 A 9 9 ARG H H 9 9.590 9.018 0.572 1 1 86 . 7 1 1 A 9 9 ARG HA H 9 5.080 4.696 0.384 1 1 93 . 7 1 1 A 9 9 ARG CA C 9 54.900 55.861 -0.961 1 1 94 . 7 1 1 A 9 9 ARG CB C 9 32.700 31.174 1.526 1 1 97 . 7 1 1 A 9 9 ARG N N 9 122.700 124.614 -1.914 1 1 98 . 7 1 1 A 10 10 VAL H H 10 9.660 9.155 0.505 1 1 99 . 7 1 1 A 10 10 VAL HA H 10 5.010 4.550 0.460 1 1 107 . 7 1 1 A 10 10 VAL CA C 10 60.000 61.718 -1.718 1 1 108 . 7 1 1 A 10 10 VAL CB C 10 34.100 32.656 1.444 1 1 111 . 7 1 1 A 10 10 VAL N N 10 129.100 127.876 1.224 1 1 112 . 7 1 1 A 11 11 LYS H H 11 8.930 9.196 -0.266 1 1 113 . 7 1 1 A 11 11 LYS HA H 11 5.040 4.839 0.201 1 1 122 . 7 1 1 A 11 11 LYS CA C 11 53.600 55.169 -1.569 1 1 123 . 7 1 1 A 11 11 LYS CB C 11 36.300 33.292 3.008 1 1 127 . 7 1 1 A 11 11 LYS N N 11 124.500 128.471 -3.971 1 1 128 . 7 1 1 A 12 12 GLY H H 12 7.130 7.867 -0.737 1 1 129 . 7 1 1 A 12 12 GLY HA2 H 12 3.820 3.959 -0.139 1 1 130 . 7 1 1 A 12 12 GLY HA3 H 12 4.270 4.179 0.091 1 1 131 . 7 1 1 A 12 12 GLY CA C 12 45.900 45.355 0.545 1 1 132 . 7 1 1 A 12 12 GLY N N 12 108.500 112.487 -3.987 1 1 133 . 7 1 1 A 13 13 LYS H H 13 9.070 8.764 0.306 1 1 134 . 7 1 1 A 13 13 LYS HA H 13 5.520 5.488 0.032 1 1 143 . 7 1 1 A 13 13 LYS CA C 13 54.300 54.736 -0.436 1 1 144 . 7 1 1 A 13 13 LYS CB C 13 38.300 36.767 1.533 1 1 148 . 7 1 1 A 13 13 LYS N N 13 121.300 120.730 0.570 1 1 149 . 7 1 1 A 14 14 PHE H H 14 9.370 8.881 0.489 1 1 150 . 7 1 1 A 14 14 PHE HA H 14 5.610 5.568 0.042 1 1 158 . 7 1 1 A 14 14 PHE CA C 14 54.600 55.195 -0.595 1 1 159 . 7 1 1 A 14 14 PHE CB C 14 42.000 42.063 -0.063 1 1 163 . 7 1 1 A 14 14 PHE N N 14 118.100 119.071 -0.971 1 1 164 . 7 1 1 A 15 15 LEU H H 15 8.110 9.037 -0.927 1 1 165 . 7 1 1 A 15 15 LEU HA H 15 4.540 4.662 -0.122 1 1 175 . 7 1 1 A 15 15 LEU CA C 15 54.400 54.596 -0.196 1 1 176 . 7 1 1 A 15 15 LEU CB C 15 43.200 42.373 0.827 1 1 180 . 7 1 1 A 15 15 LEU N N 15 123.800 124.765 -0.965 1 1 181 . 7 1 1 A 16 16 MET H H 16 8.440 8.949 -0.509 1 1 182 . 7 1 1 A 16 16 MET HA H 16 4.640 4.946 -0.306 1 1 190 . 7 1 1 A 16 16 MET CA C 16 53.800 53.938 -0.138 1 1 191 . 7 1 1 A 16 16 MET CB C 16 33.300 35.290 -1.990 1 1 194 . 7 1 1 A 16 16 MET N N 16 126.800 126.498 0.302 1 1 195 . 7 1 1 A 17 17 GLY H H 17 8.840 9.119 -0.279 1 1 196 . 7 1 1 A 17 17 GLY HA2 H 17 4.040 3.857 0.183 1 1 197 . 7 1 1 A 17 17 GLY HA3 H 17 3.640 3.864 -0.224 1 1 198 . 7 1 1 A 17 17 GLY CA C 17 47.200 46.609 0.591 1 1 199 . 7 1 1 A 17 17 GLY N N 17 116.800 114.078 2.722 1 1 200 . 7 1 1 A 18 18 ASP H H 18 8.590 8.508 0.082 1 1 201 . 7 1 1 A 18 18 ASP HA H 18 4.570 4.200 0.370 1 1 204 . 7 1 1 A 18 18 ASP CA C 18 53.600 55.716 -2.116 1 1 205 . 7 1 1 A 18 18 ASP CB C 18 40.800 39.465 1.335 1 1 206 . 7 1 1 A 18 18 ASP N N 18 124.100 113.198 10.902 1 1 207 . 7 1 1 A 19 19 LYS H H 19 7.700 7.462 0.238 1 1 208 . 7 1 1 A 19 19 LYS HA H 19 4.520 4.782 -0.262 1 1 217 . 7 1 1 A 19 19 LYS CA C 19 54.600 54.569 0.031 1 1 218 . 7 1 1 A 19 19 LYS CB C 19 34.800 35.738 -0.938 1 1 222 . 7 1 1 A 19 19 LYS N N 19 119.900 118.048 1.852 1 1 223 . 7 1 1 A 20 20 LEU H H 20 8.490 8.926 -0.436 1 1 224 . 7 1 1 A 20 20 LEU HA H 20 4.520 4.572 -0.052 1 1 234 . 7 1 1 A 20 20 LEU CA C 20 54.300 54.279 0.021 1 1 235 . 7 1 1 A 20 20 LEU CB C 20 42.300 41.485 0.815 1 1 239 . 7 1 1 A 20 20 LEU N N 20 125.400 124.264 1.136 1 1 240 . 7 1 1 A 21 21 GLN H H 21 9.000 8.037 0.963 1 1 241 . 7 1 1 A 21 21 GLN HA H 21 4.870 4.541 0.329 1 1 248 . 7 1 1 A 21 21 GLN CA C 21 51.300 52.840 -1.540 1 1 249 . 7 1 1 A 21 21 GLN CB C 21 30.600 28.395 2.205 1 1 251 . 7 1 1 A 21 21 GLN N N 21 125.900 124.042 1.858 1 1 253 . 7 1 1 A 22 22 PRO HA H 22 5.160 5.269 -0.109 1 1 260 . 7 1 1 A 22 22 PRO CA C 22 61.900 62.657 -0.757 1 1 261 . 7 1 1 A 22 22 PRO CB C 22 32.600 32.556 0.044 1 1 264 . 7 1 1 A 23 23 PHE H H 23 8.310 9.134 -0.824 1 1 265 . 7 1 1 A 23 23 PHE HA H 23 5.200 5.448 -0.248 1 1 273 . 7 1 1 A 23 23 PHE CA C 23 56.900 55.803 1.097 1 1 274 . 7 1 1 A 23 23 PHE CB C 23 42.900 42.614 0.286 1 1 278 . 7 1 1 A 23 23 PHE N N 23 116.600 119.833 -3.233 1 1 279 . 7 1 1 A 24 24 THR H H 24 8.470 9.062 -0.592 1 1 280 . 7 1 1 A 24 24 THR HA H 24 5.150 5.106 0.044 1 1 285 . 7 1 1 A 24 24 THR CA C 24 61.700 61.476 0.224 1 1 286 . 7 1 1 A 24 24 THR CB C 24 71.200 70.560 0.640 1 1 288 . 7 1 1 A 24 24 THR N N 24 117.200 115.098 2.102 1 1 289 . 7 1 1 A 25 25 LYS H H 25 9.660 9.469 0.191 1 1 290 . 7 1 1 A 25 25 LYS HA H 25 4.920 4.883 0.037 1 1 299 . 7 1 1 A 25 25 LYS CA C 25 53.800 55.390 -1.590 1 1 300 . 7 1 1 A 25 25 LYS CB C 25 36.900 33.769 3.131 1 1 304 . 7 1 1 A 25 25 LYS N N 25 127.300 126.707 0.593 1 1 305 . 7 1 1 A 26 26 GLU H H 26 8.830 8.984 -0.154 1 1 306 . 7 1 1 A 26 26 GLU HA H 26 5.550 5.142 0.408 1 1 311 . 7 1 1 A 26 26 GLU CA C 26 54.200 56.023 -1.823 1 1 312 . 7 1 1 A 26 26 GLU CB C 26 31.600 30.744 0.856 1 1 314 . 7 1 1 A 26 26 GLU N N 26 124.200 124.310 -0.110 1 1 315 . 7 1 1 A 27 27 LEU H H 27 9.080 8.852 0.228 1 1 316 . 7 1 1 A 27 27 LEU HA H 27 4.670 4.954 -0.284 1 1 326 . 7 1 1 A 27 27 LEU CA C 27 54.500 53.377 1.123 1 1 327 . 7 1 1 A 27 27 LEU CB C 27 45.100 45.755 -0.655 1 1 331 . 7 1 1 A 27 27 LEU N N 27 119.900 121.028 -1.128 1 1 332 . 7 1 1 A 28 28 ASN H H 28 8.580 8.840 -0.260 1 1 333 . 7 1 1 A 28 28 ASN HA H 28 5.590 5.561 0.029 1 1 338 . 7 1 1 A 28 28 ASN CA C 28 51.800 52.134 -0.334 1 1 339 . 7 1 1 A 28 28 ASN CB C 28 39.800 39.777 0.023 1 1 340 . 7 1 1 A 28 28 ASN N N 28 118.300 117.794 0.506 1 1 342 . 7 1 1 A 29 29 ALA H H 29 8.860 9.050 -0.190 1 1 343 . 7 1 1 A 29 29 ALA HA H 29 4.540 4.743 -0.203 1 1 347 . 7 1 1 A 29 29 ALA CA C 29 51.700 51.461 0.239 1 1 348 . 7 1 1 A 29 29 ALA CB C 29 21.700 23.023 -1.323 1 1 349 . 7 1 1 A 29 29 ALA N N 29 123.700 120.781 2.919 1 1 350 . 7 1 1 A 30 30 ILE H H 30 8.790 8.463 0.327 1 1 351 . 7 1 1 A 30 30 ILE HA H 30 4.220 4.273 -0.053 1 1 361 . 7 1 1 A 30 30 ILE CA C 30 62.700 62.549 0.151 1 1 362 . 7 1 1 A 30 30 ILE CB C 30 38.200 38.480 -0.280 1 1 366 . 7 1 1 A 30 30 ILE N N 30 118.700 117.644 1.056 1 1 367 . 7 1 1 A 31 31 ARG H H 31 7.570 7.603 -0.033 1 1 368 . 7 1 1 A 31 31 ARG HA H 31 4.710 4.568 0.142 1 1 375 . 7 1 1 A 31 31 ARG CA C 31 54.000 54.460 -0.460 1 1 376 . 7 1 1 A 31 31 ARG CB C 31 32.700 31.809 0.891 1 1 379 . 7 1 1 A 31 31 ARG N N 31 114.200 117.835 -3.635 1 1 380 . 7 1 1 A 32 32 GLU H H 32 9.230 8.829 0.401 1 1 381 . 7 1 1 A 32 32 GLU HA H 32 2.910 3.357 -0.447 1 1 386 . 7 1 1 A 32 32 GLU CA C 32 59.600 59.117 0.483 1 1 387 . 7 1 1 A 32 32 GLU CB C 32 29.200 29.150 0.050 1 1 389 . 7 1 1 A 32 32 GLU N N 32 123.600 120.020 3.580 1 1 390 . 7 1 1 A 33 33 GLU H H 33 9.420 8.214 1.206 1 1 391 . 7 1 1 A 33 33 GLU HA H 33 4.040 3.470 0.570 1 1 396 . 7 1 1 A 33 33 GLU CA C 33 59.600 59.187 0.413 1 1 397 . 7 1 1 A 33 33 GLU CB C 33 28.800 29.042 -0.242 1 1 399 . 7 1 1 A 33 33 GLU N N 33 115.500 120.582 -5.082 1 1 400 . 7 1 1 A 34 34 GLU H H 34 7.410 7.674 -0.264 1 1 401 . 7 1 1 A 34 34 GLU HA H 34 4.200 4.013 0.187 1 1 406 . 7 1 1 A 34 34 GLU CA C 34 57.200 59.031 -1.831 1 1 407 . 7 1 1 A 34 34 GLU CB C 34 30.700 29.259 1.441 1 1 409 . 7 1 1 A 34 34 GLU N N 34 116.100 120.026 -3.926 1 1 410 . 7 1 1 A 35 35 ILE H H 35 7.600 7.207 0.393 1 1 411 . 7 1 1 A 35 35 ILE HA H 35 3.300 3.557 -0.257 1 1 421 . 7 1 1 A 35 35 ILE CA C 35 63.900 65.432 -1.532 1 1 422 . 7 1 1 A 35 35 ILE CB C 35 37.300 37.843 -0.543 1 1 426 . 7 1 1 A 35 35 ILE N N 35 116.400 120.480 -4.080 1 1 427 . 7 1 1 A 36 36 TYR H H 36 6.790 7.349 -0.559 1 1 428 . 7 1 1 A 36 36 TYR HA H 36 3.350 3.806 -0.456 1 1 435 . 7 1 1 A 36 36 TYR CA C 36 62.200 60.635 1.565 1 1 436 . 7 1 1 A 36 36 TYR CB C 36 37.000 38.204 -1.204 1 1 439 . 7 1 1 A 36 36 TYR N N 36 115.800 120.252 -4.452 1 1 440 . 7 1 1 A 37 37 GLU H H 37 8.290 8.423 -0.133 1 1 441 . 7 1 1 A 37 37 GLU HA H 37 4.120 3.999 0.121 1 1 446 . 7 1 1 A 37 37 GLU CA C 37 59.100 60.081 -0.981 1 1 447 . 7 1 1 A 37 37 GLU CB C 37 28.800 29.234 -0.434 1 1 449 . 7 1 1 A 37 37 GLU N N 37 115.600 119.781 -4.181 1 1 450 . 7 1 1 A 38 38 ARG H H 38 7.510 7.711 -0.201 1 1 451 . 7 1 1 A 38 38 ARG HA H 38 4.070 4.093 -0.023 1 1 458 . 7 1 1 A 38 38 ARG CA C 38 58.500 58.891 -0.391 1 1 459 . 7 1 1 A 38 38 ARG CB C 38 29.600 30.019 -0.419 1 1 462 . 7 1 1 A 38 38 ARG N N 38 118.100 119.966 -1.866 1 1 463 . 7 1 1 A 39 39 LEU H H 39 8.150 8.264 -0.114 1 1 464 . 7 1 1 A 39 39 LEU HA H 39 3.850 4.032 -0.182 1 1 474 . 7 1 1 A 39 39 LEU CA C 39 57.400 57.943 -0.543 1 1 475 . 7 1 1 A 39 39 LEU CB C 39 41.100 42.306 -1.206 1 1 479 . 7 1 1 A 39 39 LEU N N 39 120.800 118.688 2.112 1 1 480 . 7 1 1 A 40 40 TYR H H 40 8.730 8.225 0.505 1 1 481 . 7 1 1 A 40 40 TYR HA H 40 4.480 4.511 -0.031 1 1 488 . 7 1 1 A 40 40 TYR CA C 40 59.700 60.325 -0.625 1 1 489 . 7 1 1 A 40 40 TYR CB C 40 36.400 37.379 -0.979 1 1 492 . 7 1 1 A 40 40 TYR N N 40 117.900 118.884 -0.984 1 1 493 . 7 1 1 A 41 41 SER H H 41 8.350 8.437 -0.087 1 1 494 . 7 1 1 A 41 41 SER HA H 41 4.340 4.194 0.146 1 1 497 . 7 1 1 A 41 41 SER CA C 41 61.400 61.685 -0.285 1 1 498 . 7 1 1 A 41 41 SER CB C 41 62.600 62.773 -0.173 1 1 499 . 7 1 1 A 41 41 SER N N 41 115.500 116.135 -0.635 1 1 500 . 7 1 1 A 42 42 GLU H H 42 7.860 7.780 0.080 1 1 501 . 7 1 1 A 42 42 GLU HA H 42 4.070 3.874 0.196 1 1 506 . 7 1 1 A 42 42 GLU CA C 42 59.200 59.365 -0.165 1 1 507 . 7 1 1 A 42 42 GLU CB C 42 28.900 29.105 -0.205 1 1 509 . 7 1 1 A 42 42 GLU N N 42 123.300 121.371 1.929 1 1 510 . 7 1 1 A 43 43 PHE H H 43 8.440 8.673 -0.233 1 1 511 . 7 1 1 A 43 43 PHE HA H 43 4.150 4.392 -0.242 1 1 519 . 7 1 1 A 43 43 PHE CA C 43 61.700 59.145 2.555 1 1 520 . 7 1 1 A 43 43 PHE CB C 43 37.700 37.798 -0.098 1 1 524 . 7 1 1 A 43 43 PHE N N 43 117.200 118.828 -1.628 1 1 525 . 7 1 1 A 44 44 GLY H H 44 8.360 8.392 -0.032 1 1 526 . 7 1 1 A 44 44 GLY HA2 H 44 3.930 3.887 0.043 1 1 527 . 7 1 1 A 44 44 GLY HA3 H 44 3.930 3.894 0.036 1 1 528 . 7 1 1 A 44 44 GLY CA C 44 47.100 47.363 -0.263 1 1 529 . 7 1 1 A 44 44 GLY N N 44 107.400 107.935 -0.535 1 1 530 . 7 1 1 A 45 45 SER H H 45 8.150 8.138 0.012 1 1 531 . 7 1 1 A 45 45 SER HA H 45 4.300 4.302 -0.002 1 1 534 . 7 1 1 A 45 45 SER CA C 45 60.400 61.636 -1.236 1 1 535 . 7 1 1 A 45 45 SER CB C 45 63.000 63.750 -0.750 1 1 536 . 7 1 1 A 45 45 SER N N 45 116.100 118.606 -2.506 1 1 537 . 7 1 1 A 46 46 LYS H H 46 8.330 7.983 0.347 1 1 538 . 7 1 1 A 46 46 LYS HA H 46 4.090 4.193 -0.103 1 1 547 . 7 1 1 A 46 46 LYS CA C 46 57.800 57.252 0.548 1 1 548 . 7 1 1 A 46 46 LYS CB C 46 32.400 32.576 -0.176 1 1 552 . 7 1 1 A 46 46 LYS N N 46 119.300 118.300 1.000 1 1 553 . 7 1 1 A 47 47 HIS H H 47 7.020 7.665 -0.645 1 1 554 . 7 1 1 A 47 47 HIS HA H 47 4.870 4.668 0.202 1 1 558 . 7 1 1 A 47 47 HIS CA C 47 55.000 55.890 -0.890 1 1 559 . 7 1 1 A 47 47 HIS CB C 47 31.400 31.640 -0.240 1 1 561 . 7 1 1 A 47 47 HIS N N 47 112.700 116.391 -3.691 1 1 562 . 7 1 1 A 48 48 ARG H H 48 7.470 7.928 -0.458 1 1 563 . 7 1 1 A 48 48 ARG HA H 48 4.220 4.115 0.105 1 1 570 . 7 1 1 A 48 48 ARG CA C 48 56.800 57.337 -0.537 1 1 571 . 7 1 1 A 48 48 ARG CB C 48 26.600 26.881 -0.281 1 1 574 . 7 1 1 A 48 48 ARG N N 48 115.600 116.070 -0.470 1 1 575 . 7 1 1 A 49 49 VAL H H 49 7.620 7.739 -0.119 1 1 576 . 7 1 1 A 49 49 VAL HA H 49 4.630 4.178 0.452 1 1 584 . 7 1 1 A 49 49 VAL CA C 49 58.500 59.717 -1.217 1 1 585 . 7 1 1 A 49 49 VAL CB C 49 33.800 32.519 1.281 1 1 588 . 7 1 1 A 49 49 VAL N N 49 119.500 120.297 -0.797 1 1 589 . 7 1 1 A 50 50 PRO HA H 50 4.530 4.610 -0.080 1 1 596 . 7 1 1 A 50 50 PRO CA C 50 61.700 62.774 -1.074 1 1 597 . 7 1 1 A 50 50 PRO CB C 50 32.300 32.417 -0.117 1 1 600 . 7 1 1 A 51 51 ARG H H 51 8.200 8.420 -0.220 1 1 601 . 7 1 1 A 51 51 ARG HA H 51 3.750 3.596 0.154 1 1 608 . 7 1 1 A 51 51 ARG CA C 51 59.100 57.929 1.171 1 1 609 . 7 1 1 A 51 51 ARG CB C 51 29.200 29.268 -0.068 1 1 612 . 7 1 1 A 51 51 ARG N N 51 120.200 123.086 -2.886 1 1 613 . 7 1 1 A 52 52 SER H H 52 7.840 7.799 0.041 1 1 614 . 7 1 1 A 52 52 SER HA H 52 4.170 4.145 0.025 1 1 617 . 7 1 1 A 52 52 SER CA C 52 59.400 60.782 -1.382 1 1 618 . 7 1 1 A 52 52 SER CB C 52 62.200 62.688 -0.488 1 1 619 . 7 1 1 A 52 52 SER N N 52 110.900 115.797 -4.897 1 1 620 . 7 1 1 A 53 53 LYS H H 53 7.930 7.677 0.253 1 1 621 . 7 1 1 A 53 53 LYS HA H 53 4.470 4.367 0.103 1 1 630 . 7 1 1 A 53 53 LYS CA C 53 55.100 56.167 -1.067 1 1 631 . 7 1 1 A 53 53 LYS CB C 53 32.500 33.486 -0.986 1 1 635 . 7 1 1 A 53 53 LYS N N 53 120.400 117.551 2.849 1 1 636 . 7 1 1 A 54 54 VAL H H 54 7.460 7.541 -0.081 1 1 637 . 7 1 1 A 54 54 VAL HA H 54 4.150 4.238 -0.088 1 1 645 . 7 1 1 A 54 54 VAL CA C 54 62.300 61.537 0.763 1 1 646 . 7 1 1 A 54 54 VAL CB C 54 33.100 32.983 0.117 1 1 649 . 7 1 1 A 54 54 VAL N N 54 120.300 119.879 0.421 1 1 650 . 7 1 1 A 55 55 LYS H H 55 9.260 9.015 0.245 1 1 651 . 7 1 1 A 55 55 LYS HA H 55 4.760 5.004 -0.244 1 1 660 . 7 1 1 A 55 55 LYS CA C 55 54.000 55.027 -1.027 1 1 661 . 7 1 1 A 55 55 LYS CB C 55 33.600 36.087 -2.487 1 1 665 . 7 1 1 A 55 55 LYS N N 55 128.300 127.462 0.838 1 1 666 . 7 1 1 A 56 56 ILE H H 56 8.910 9.011 -0.101 1 1 667 . 7 1 1 A 56 56 ILE HA H 56 3.840 4.417 -0.577 1 1 677 . 7 1 1 A 56 56 ILE CA C 56 63.100 60.383 2.717 1 1 678 . 7 1 1 A 56 56 ILE CB C 56 37.900 39.198 -1.298 1 1 682 . 7 1 1 A 56 56 ILE N N 56 127.100 127.139 -0.039 1 1 683 . 7 1 1 A 57 57 GLU H H 57 9.080 8.914 0.166 1 1 684 . 7 1 1 A 57 57 GLU HA H 57 4.480 4.662 -0.182 1 1 689 . 7 1 1 A 57 57 GLU CA C 57 57.100 57.344 -0.244 1 1 690 . 7 1 1 A 57 57 GLU CB C 57 31.600 31.735 -0.135 1 1 692 . 7 1 1 A 57 57 GLU N N 57 126.800 125.060 1.740 1 1 693 . 7 1 1 A 58 58 GLU H H 58 8.090 8.203 -0.113 1 1 694 . 7 1 1 A 58 58 GLU HA H 58 4.650 4.882 -0.232 1 1 699 . 7 1 1 A 58 58 GLU CA C 58 55.900 55.757 0.143 1 1 700 . 7 1 1 A 58 58 GLU CB C 58 33.700 33.256 0.444 1 1 702 . 7 1 1 A 58 58 GLU N N 58 118.200 117.923 0.277 1 1 703 . 7 1 1 A 59 59 ILE H H 59 8.530 8.939 -0.409 1 1 704 . 7 1 1 A 59 59 ILE HA H 59 4.670 5.340 -0.670 1 1 714 . 7 1 1 A 59 59 ILE CA C 59 61.100 60.227 0.873 1 1 715 . 7 1 1 A 59 59 ILE CB C 59 41.000 41.498 -0.498 1 1 719 . 7 1 1 A 59 59 ILE N N 59 122.900 126.122 -3.222 1 1 720 . 7 1 1 A 60 60 GLU H H 60 8.900 9.065 -0.165 1 1 721 . 7 1 1 A 60 60 GLU HA H 60 4.850 4.972 -0.122 1 1 726 . 7 1 1 A 60 60 GLU CA C 60 54.100 54.592 -0.492 1 1 727 . 7 1 1 A 60 60 GLU CB C 60 33.500 32.518 0.982 1 1 729 . 7 1 1 A 60 60 GLU N N 60 126.500 126.675 -0.175 1 1 730 . 7 1 1 A 61 61 GLU H H 61 8.970 8.948 0.022 1 1 731 . 7 1 1 A 61 61 GLU HA H 61 4.460 5.017 -0.557 1 1 736 . 7 1 1 A 61 61 GLU CA C 61 56.000 54.780 1.220 1 1 737 . 7 1 1 A 61 61 GLU CB C 61 29.300 32.476 -3.176 1 1 739 . 7 1 1 A 61 61 GLU N N 61 127.000 122.823 4.177 1 1 740 . 7 1 1 A 62 62 ILE H H 62 8.450 9.008 -0.558 1 1 741 . 7 1 1 A 62 62 ILE HA H 62 4.680 5.047 -0.367 1 1 751 . 7 1 1 A 62 62 ILE CA C 62 59.000 58.690 0.310 1 1 752 . 7 1 1 A 62 62 ILE CB C 62 40.700 41.704 -1.004 1 1 756 . 7 1 1 A 62 62 ILE N N 62 121.200 122.679 -1.479 1 1 757 . 7 1 1 A 63 63 SER H H 63 8.450 8.581 -0.131 1 1 758 . 7 1 1 A 63 63 SER HA H 63 4.790 4.696 0.094 1 1 761 . 7 1 1 A 63 63 SER CA C 63 55.900 56.874 -0.974 1 1 762 . 7 1 1 A 63 63 SER CB C 63 63.400 62.993 0.407 1 1 763 . 7 1 1 A 63 63 SER N N 63 117.300 118.887 -1.587 1 1 764 . 7 1 1 A 64 64 PRO HA H 64 4.030 4.462 -0.432 1 1 771 . 7 1 1 A 64 64 PRO CA C 64 65.100 64.222 0.878 1 1 772 . 7 1 1 A 64 64 PRO CB C 64 31.600 31.412 0.188 1 1 775 . 7 1 1 A 65 65 GLU H H 65 8.500 8.593 -0.093 1 1 776 . 7 1 1 A 65 65 GLU HA H 65 4.050 4.286 -0.236 1 1 781 . 7 1 1 A 65 65 GLU CA C 65 58.200 57.008 1.192 1 1 782 . 7 1 1 A 65 65 GLU CB C 65 28.900 29.834 -0.934 1 1 784 . 7 1 1 A 65 65 GLU N N 65 114.800 116.931 -2.131 1 1 785 . 7 1 1 A 66 66 GLU H H 66 7.860 7.746 0.114 1 1 786 . 7 1 1 A 66 66 GLU HA H 66 4.220 4.444 -0.224 1 1 791 . 7 1 1 A 66 66 GLU CA C 66 55.800 55.569 0.231 1 1 792 . 7 1 1 A 66 66 GLU CB C 66 31.100 29.862 1.238 1 1 794 . 7 1 1 A 66 66 GLU N N 66 118.200 118.059 0.141 1 1 795 . 7 1 1 A 67 67 VAL H H 67 7.030 7.487 -0.457 1 1 796 . 7 1 1 A 67 67 VAL HA H 67 3.600 4.088 -0.488 1 1 804 . 7 1 1 A 67 67 VAL CA C 67 63.100 63.269 -0.169 1 1 805 . 7 1 1 A 67 67 VAL CB C 67 32.400 32.044 0.356 1 1 808 . 7 1 1 A 67 67 VAL N N 67 120.700 121.118 -0.418 1 1 809 . 7 1 1 A 68 68 GLN H H 68 10.280 8.835 1.445 1 1 810 . 7 1 1 A 68 68 GLN HA H 68 4.330 4.315 0.015 1 1 817 . 7 1 1 A 68 68 GLN CA C 68 55.500 57.383 -1.883 1 1 818 . 7 1 1 A 68 68 GLN CB C 68 30.600 29.271 1.329 1 1 820 . 7 1 1 A 68 68 GLN N N 68 127.700 125.883 1.817 1 1 822 . 7 1 1 A 69 69 ASP H H 69 8.860 7.953 0.907 1 1 823 . 7 1 1 A 69 69 ASP HA H 69 4.760 4.879 -0.119 1 1 826 . 7 1 1 A 69 69 ASP CA C 69 52.100 51.405 0.695 1 1 827 . 7 1 1 A 69 69 ASP CB C 69 42.000 42.047 -0.047 1 1 828 . 7 1 1 A 69 69 ASP N N 69 125.600 121.574 4.026 1 1 829 . 7 1 1 A 70 70 PRO HA H 70 4.170 4.320 -0.150 1 1 836 . 7 1 1 A 70 70 PRO CA C 70 64.600 64.757 -0.157 1 1 837 . 7 1 1 A 70 70 PRO CB C 70 32.200 32.203 -0.003 1 1 840 . 7 1 1 A 71 71 VAL H H 71 8.250 7.022 1.228 1 1 841 . 7 1 1 A 71 71 VAL HA H 71 3.740 3.746 -0.006 1 1 849 . 7 1 1 A 71 71 VAL CA C 71 65.400 65.487 -0.087 1 1 850 . 7 1 1 A 71 71 VAL CB C 71 31.300 31.709 -0.409 1 1 853 . 7 1 1 A 71 71 VAL N N 71 120.900 116.655 4.245 1 1 854 . 7 1 1 A 72 72 VAL H H 72 7.490 8.001 -0.511 1 1 855 . 7 1 1 A 72 72 VAL HA H 72 3.660 3.514 0.146 1 1 863 . 7 1 1 A 72 72 VAL CA C 72 65.100 66.714 -1.614 1 1 864 . 7 1 1 A 72 72 VAL CB C 72 31.400 31.360 0.040 1 1 867 . 7 1 1 A 72 72 VAL N N 72 122.000 120.015 1.985 1 1 868 . 7 1 1 A 73 73 LYS H H 73 8.440 8.022 0.418 1 1 869 . 7 1 1 A 73 73 LYS HA H 73 3.730 3.893 -0.163 1 1 878 . 7 1 1 A 73 73 LYS CA C 73 59.200 58.922 0.278 1 1 879 . 7 1 1 A 73 73 LYS CB C 73 32.600 32.614 -0.014 1 1 883 . 7 1 1 A 73 73 LYS N N 73 120.600 119.856 0.744 1 1 884 . 7 1 1 A 74 74 ALA H H 74 7.460 7.767 -0.307 1 1 885 . 7 1 1 A 74 74 ALA HA H 74 4.120 4.092 0.028 1 1 889 . 7 1 1 A 74 74 ALA CA C 74 53.900 54.986 -1.086 1 1 890 . 7 1 1 A 74 74 ALA CB C 74 17.900 17.989 -0.089 1 1 891 . 7 1 1 A 74 74 ALA N N 74 119.000 120.358 -1.358 1 1 892 . 7 1 1 A 75 75 LEU H H 75 7.600 8.173 -0.573 1 1 893 . 7 1 1 A 75 75 LEU HA H 75 4.130 4.119 0.011 1 1 903 . 7 1 1 A 75 75 LEU CA C 75 57.200 57.801 -0.601 1 1 904 . 7 1 1 A 75 75 LEU CB C 75 41.900 41.710 0.190 1 1 908 . 7 1 1 A 75 75 LEU N N 75 119.700 119.687 0.013 1 1 909 . 7 1 1 A 76 76 VAL H H 76 8.120 7.557 0.563 1 1 910 . 7 1 1 A 76 76 VAL HA H 76 3.830 3.772 0.058 1 1 918 . 7 1 1 A 76 76 VAL CA C 76 64.200 65.717 -1.517 1 1 919 . 7 1 1 A 76 76 VAL CB C 76 31.600 31.959 -0.359 1 1 922 . 7 1 1 A 76 76 VAL N N 76 116.600 118.866 -2.266 1 1 923 . 7 1 1 A 77 77 GLN H H 77 7.950 8.384 -0.434 1 1 924 . 7 1 1 A 77 77 GLN HA H 77 4.140 4.525 -0.385 1 1 931 . 7 1 1 A 77 77 GLN CA C 77 57.400 57.757 -0.357 1 1 932 . 7 1 1 A 77 77 GLN CB C 77 28.500 28.441 0.059 1 1 934 . 7 1 1 A 77 77 GLN N N 77 119.700 117.241 2.459 1 1 936 . 7 1 1 A 78 78 ARG H H 78 7.880 8.106 -0.226 1 1 937 . 7 1 1 A 78 78 ARG HA H 78 4.200 4.111 0.089 1 1 944 . 7 1 1 A 78 78 ARG CA C 78 57.200 58.328 -1.128 1 1 945 . 7 1 1 A 78 78 ARG CB C 78 30.100 30.065 0.035 1 1 948 . 7 1 1 A 78 78 ARG N N 78 119.700 118.851 0.849 1 1 949 . 7 1 1 A 79 79 LEU H H 79 8.060 7.572 0.488 1 1 950 . 7 1 1 A 79 79 LEU HA H 79 4.210 4.401 -0.191 1 1 960 . 7 1 1 A 79 79 LEU CA C 79 55.700 55.048 0.652 1 1 961 . 7 1 1 A 79 79 LEU CB C 79 41.900 42.373 -0.473 1 1 965 . 7 1 1 A 79 79 LEU N N 79 121.100 115.330 5.770 1 1 966 . 7 1 1 A 80 80 GLU H H 80 8.120 7.809 0.311 1 1 967 . 7 1 1 A 80 80 GLU HA H 80 4.160 4.498 -0.338 1 1 972 . 7 1 1 A 80 80 GLU CA C 80 56.700 54.770 1.930 1 1 973 . 7 1 1 A 80 80 GLU CB C 80 29.900 30.539 -0.639 1 1 975 . 7 1 1 A 80 80 GLU N N 80 119.500 120.320 -0.820 1 1 976 . 7 1 1 A 81 81 HIS H H 81 8.080 8.897 -0.817 1 1 1 . 8 1 1 A 3 3 MET H H 3 8.510 7.737 0.773 1 1 2 . 8 1 1 A 3 3 MET HA H 3 4.470 4.501 -0.031 1 1 7 . 8 1 1 A 3 3 MET CA C 3 55.200 56.018 -0.818 1 1 8 . 8 1 1 A 3 3 MET CB C 3 33.400 33.793 -0.393 1 1 10 . 8 1 1 A 3 3 MET N N 3 122.300 117.539 4.761 1 1 11 . 8 1 1 A 4 4 LYS H H 4 8.510 8.142 0.368 1 1 12 . 8 1 1 A 4 4 LYS HA H 4 4.330 4.285 0.045 1 1 21 . 8 1 1 A 4 4 LYS CA C 4 56.000 56.918 -0.918 1 1 22 . 8 1 1 A 4 4 LYS CB C 4 32.800 32.844 -0.044 1 1 26 . 8 1 1 A 4 4 LYS N N 4 123.000 127.110 -4.110 1 1 27 . 8 1 1 A 5 5 THR H H 5 7.980 8.435 -0.455 1 1 28 . 8 1 1 A 5 5 THR HA H 5 4.170 4.427 -0.257 1 1 33 . 8 1 1 A 5 5 THR CA C 5 62.100 63.129 -1.029 1 1 34 . 8 1 1 A 5 5 THR CB C 5 69.300 69.775 -0.475 1 1 36 . 8 1 1 A 5 5 THR N N 5 115.200 120.923 -5.723 1 1 37 . 8 1 1 A 6 6 LYS H H 6 8.280 8.827 -0.547 1 1 38 . 8 1 1 A 6 6 LYS HA H 6 4.380 4.984 -0.604 1 1 47 . 8 1 1 A 6 6 LYS CA C 6 55.200 54.195 1.005 1 1 48 . 8 1 1 A 6 6 LYS CB C 6 35.800 35.777 0.023 1 1 52 . 8 1 1 A 6 6 LYS N N 6 124.200 125.982 -1.782 1 1 53 . 8 1 1 A 7 7 ILE H H 7 8.280 8.535 -0.255 1 1 54 . 8 1 1 A 7 7 ILE HA H 7 4.490 4.646 -0.156 1 1 64 . 8 1 1 A 7 7 ILE CA C 7 59.700 59.969 -0.269 1 1 65 . 8 1 1 A 7 7 ILE CB C 7 38.500 38.283 0.217 1 1 69 . 8 1 1 A 7 7 ILE N N 7 120.100 122.071 -1.971 1 1 70 . 8 1 1 A 8 8 PHE H H 8 8.940 9.358 -0.418 1 1 71 . 8 1 1 A 8 8 PHE HA H 8 5.280 5.511 -0.231 1 1 79 . 8 1 1 A 8 8 PHE CA C 8 55.800 56.374 -0.574 1 1 80 . 8 1 1 A 8 8 PHE CB C 8 42.600 40.914 1.686 1 1 84 . 8 1 1 A 8 8 PHE N N 8 122.300 126.265 -3.965 1 1 85 . 8 1 1 A 9 9 ARG H H 9 9.590 9.015 0.575 1 1 86 . 8 1 1 A 9 9 ARG HA H 9 5.080 4.672 0.408 1 1 93 . 8 1 1 A 9 9 ARG CA C 9 54.900 55.529 -0.629 1 1 94 . 8 1 1 A 9 9 ARG CB C 9 32.700 30.840 1.860 1 1 97 . 8 1 1 A 9 9 ARG N N 9 122.700 124.664 -1.964 1 1 98 . 8 1 1 A 10 10 VAL H H 10 9.660 8.946 0.714 1 1 99 . 8 1 1 A 10 10 VAL HA H 10 5.010 4.529 0.481 1 1 107 . 8 1 1 A 10 10 VAL CA C 10 60.000 62.078 -2.078 1 1 108 . 8 1 1 A 10 10 VAL CB C 10 34.100 32.327 1.773 1 1 111 . 8 1 1 A 10 10 VAL N N 10 129.100 126.944 2.156 1 1 112 . 8 1 1 A 11 11 LYS H H 11 8.930 8.942 -0.012 1 1 113 . 8 1 1 A 11 11 LYS HA H 11 5.040 4.898 0.142 1 1 122 . 8 1 1 A 11 11 LYS CA C 11 53.600 54.787 -1.187 1 1 123 . 8 1 1 A 11 11 LYS CB C 11 36.300 33.926 2.374 1 1 127 . 8 1 1 A 11 11 LYS N N 11 124.500 128.265 -3.765 1 1 128 . 8 1 1 A 12 12 GLY H H 12 7.130 7.720 -0.590 1 1 129 . 8 1 1 A 12 12 GLY HA2 H 12 3.820 3.876 -0.056 1 1 130 . 8 1 1 A 12 12 GLY HA3 H 12 4.270 4.124 0.146 1 1 131 . 8 1 1 A 12 12 GLY CA C 12 45.900 45.439 0.461 1 1 132 . 8 1 1 A 12 12 GLY N N 12 108.500 112.332 -3.832 1 1 133 . 8 1 1 A 13 13 LYS H H 13 9.070 8.862 0.208 1 1 134 . 8 1 1 A 13 13 LYS HA H 13 5.520 5.378 0.142 1 1 143 . 8 1 1 A 13 13 LYS CA C 13 54.300 54.832 -0.532 1 1 144 . 8 1 1 A 13 13 LYS CB C 13 38.300 36.227 2.073 1 1 148 . 8 1 1 A 13 13 LYS N N 13 121.300 120.462 0.838 1 1 149 . 8 1 1 A 14 14 PHE H H 14 9.370 9.305 0.065 1 1 150 . 8 1 1 A 14 14 PHE HA H 14 5.610 5.809 -0.199 1 1 158 . 8 1 1 A 14 14 PHE CA C 14 54.600 55.126 -0.526 1 1 159 . 8 1 1 A 14 14 PHE CB C 14 42.000 42.510 -0.510 1 1 163 . 8 1 1 A 14 14 PHE N N 14 118.100 119.388 -1.288 1 1 164 . 8 1 1 A 15 15 LEU H H 15 8.110 9.081 -0.971 1 1 165 . 8 1 1 A 15 15 LEU HA H 15 4.540 4.769 -0.229 1 1 175 . 8 1 1 A 15 15 LEU CA C 15 54.400 54.093 0.307 1 1 176 . 8 1 1 A 15 15 LEU CB C 15 43.200 42.415 0.785 1 1 180 . 8 1 1 A 15 15 LEU N N 15 123.800 124.242 -0.442 1 1 181 . 8 1 1 A 16 16 MET H H 16 8.440 8.558 -0.118 1 1 182 . 8 1 1 A 16 16 MET HA H 16 4.640 4.949 -0.309 1 1 190 . 8 1 1 A 16 16 MET CA C 16 53.800 53.796 0.004 1 1 191 . 8 1 1 A 16 16 MET CB C 16 33.300 34.955 -1.655 1 1 194 . 8 1 1 A 16 16 MET N N 16 126.800 126.722 0.078 1 1 195 . 8 1 1 A 17 17 GLY H H 17 8.840 9.066 -0.226 1 1 196 . 8 1 1 A 17 17 GLY HA2 H 17 4.040 3.856 0.184 1 1 197 . 8 1 1 A 17 17 GLY HA3 H 17 3.640 3.867 -0.227 1 1 198 . 8 1 1 A 17 17 GLY CA C 17 47.200 46.620 0.580 1 1 199 . 8 1 1 A 17 17 GLY N N 17 116.800 114.255 2.545 1 1 200 . 8 1 1 A 18 18 ASP H H 18 8.590 8.497 0.093 1 1 201 . 8 1 1 A 18 18 ASP HA H 18 4.570 4.192 0.378 1 1 204 . 8 1 1 A 18 18 ASP CA C 18 53.600 55.860 -2.260 1 1 205 . 8 1 1 A 18 18 ASP CB C 18 40.800 39.504 1.296 1 1 206 . 8 1 1 A 18 18 ASP N N 18 124.100 113.026 11.074 1 1 207 . 8 1 1 A 19 19 LYS H H 19 7.700 7.593 0.107 1 1 208 . 8 1 1 A 19 19 LYS HA H 19 4.520 4.793 -0.273 1 1 217 . 8 1 1 A 19 19 LYS CA C 19 54.600 54.299 0.301 1 1 218 . 8 1 1 A 19 19 LYS CB C 19 34.800 35.644 -0.844 1 1 222 . 8 1 1 A 19 19 LYS N N 19 119.900 118.328 1.572 1 1 223 . 8 1 1 A 20 20 LEU H H 20 8.490 8.922 -0.432 1 1 224 . 8 1 1 A 20 20 LEU HA H 20 4.520 4.744 -0.224 1 1 234 . 8 1 1 A 20 20 LEU CA C 20 54.300 53.989 0.311 1 1 235 . 8 1 1 A 20 20 LEU CB C 20 42.300 42.669 -0.369 1 1 239 . 8 1 1 A 20 20 LEU N N 20 125.400 123.009 2.391 1 1 240 . 8 1 1 A 21 21 GLN H H 21 9.000 8.460 0.540 1 1 241 . 8 1 1 A 21 21 GLN HA H 21 4.870 4.722 0.148 1 1 248 . 8 1 1 A 21 21 GLN CA C 21 51.300 51.627 -0.327 1 1 249 . 8 1 1 A 21 21 GLN CB C 21 30.600 29.853 0.747 1 1 251 . 8 1 1 A 21 21 GLN N N 21 125.900 124.000 1.900 1 1 253 . 8 1 1 A 22 22 PRO HA H 22 5.160 5.282 -0.122 1 1 260 . 8 1 1 A 22 22 PRO CA C 22 61.900 62.768 -0.868 1 1 261 . 8 1 1 A 22 22 PRO CB C 22 32.600 31.956 0.644 1 1 264 . 8 1 1 A 23 23 PHE H H 23 8.310 8.961 -0.651 1 1 265 . 8 1 1 A 23 23 PHE HA H 23 5.200 5.385 -0.185 1 1 273 . 8 1 1 A 23 23 PHE CA C 23 56.900 55.334 1.566 1 1 274 . 8 1 1 A 23 23 PHE CB C 23 42.900 42.353 0.547 1 1 278 . 8 1 1 A 23 23 PHE N N 23 116.600 118.754 -2.154 1 1 279 . 8 1 1 A 24 24 THR H H 24 8.470 9.087 -0.617 1 1 280 . 8 1 1 A 24 24 THR HA H 24 5.150 5.437 -0.287 1 1 285 . 8 1 1 A 24 24 THR CA C 24 61.700 61.816 -0.116 1 1 286 . 8 1 1 A 24 24 THR CB C 24 71.200 71.132 0.068 1 1 288 . 8 1 1 A 24 24 THR N N 24 117.200 113.875 3.325 1 1 289 . 8 1 1 A 25 25 LYS H H 25 9.660 9.182 0.478 1 1 290 . 8 1 1 A 25 25 LYS HA H 25 4.920 4.879 0.041 1 1 299 . 8 1 1 A 25 25 LYS CA C 25 53.800 54.742 -0.942 1 1 300 . 8 1 1 A 25 25 LYS CB C 25 36.900 35.188 1.712 1 1 304 . 8 1 1 A 25 25 LYS N N 25 127.300 126.718 0.582 1 1 305 . 8 1 1 A 26 26 GLU H H 26 8.830 8.793 0.037 1 1 306 . 8 1 1 A 26 26 GLU HA H 26 5.550 5.284 0.266 1 1 311 . 8 1 1 A 26 26 GLU CA C 26 54.200 56.012 -1.812 1 1 312 . 8 1 1 A 26 26 GLU CB C 26 31.600 30.874 0.726 1 1 314 . 8 1 1 A 26 26 GLU N N 26 124.200 124.060 0.140 1 1 315 . 8 1 1 A 27 27 LEU H H 27 9.080 9.009 0.071 1 1 316 . 8 1 1 A 27 27 LEU HA H 27 4.670 4.898 -0.228 1 1 326 . 8 1 1 A 27 27 LEU CA C 27 54.500 53.748 0.752 1 1 327 . 8 1 1 A 27 27 LEU CB C 27 45.100 45.703 -0.603 1 1 331 . 8 1 1 A 27 27 LEU N N 27 119.900 121.601 -1.701 1 1 332 . 8 1 1 A 28 28 ASN H H 28 8.580 8.948 -0.368 1 1 333 . 8 1 1 A 28 28 ASN HA H 28 5.590 5.736 -0.146 1 1 338 . 8 1 1 A 28 28 ASN CA C 28 51.800 52.203 -0.403 1 1 339 . 8 1 1 A 28 28 ASN CB C 28 39.800 39.898 -0.098 1 1 340 . 8 1 1 A 28 28 ASN N N 28 118.300 117.787 0.513 1 1 342 . 8 1 1 A 29 29 ALA H H 29 8.860 9.079 -0.219 1 1 343 . 8 1 1 A 29 29 ALA HA H 29 4.540 4.715 -0.175 1 1 347 . 8 1 1 A 29 29 ALA CA C 29 51.700 51.395 0.305 1 1 348 . 8 1 1 A 29 29 ALA CB C 29 21.700 23.064 -1.364 1 1 349 . 8 1 1 A 29 29 ALA N N 29 123.700 122.808 0.892 1 1 350 . 8 1 1 A 30 30 ILE H H 30 8.790 8.533 0.257 1 1 351 . 8 1 1 A 30 30 ILE HA H 30 4.220 4.216 0.004 1 1 361 . 8 1 1 A 30 30 ILE CA C 30 62.700 62.808 -0.108 1 1 362 . 8 1 1 A 30 30 ILE CB C 30 38.200 38.558 -0.358 1 1 366 . 8 1 1 A 30 30 ILE N N 30 118.700 118.896 -0.196 1 1 367 . 8 1 1 A 31 31 ARG H H 31 7.570 7.630 -0.060 1 1 368 . 8 1 1 A 31 31 ARG HA H 31 4.710 4.473 0.237 1 1 375 . 8 1 1 A 31 31 ARG CA C 31 54.000 54.536 -0.536 1 1 376 . 8 1 1 A 31 31 ARG CB C 31 32.700 31.331 1.369 1 1 379 . 8 1 1 A 31 31 ARG N N 31 114.200 116.852 -2.652 1 1 380 . 8 1 1 A 32 32 GLU H H 32 9.230 8.796 0.434 1 1 381 . 8 1 1 A 32 32 GLU HA H 32 2.910 3.390 -0.480 1 1 386 . 8 1 1 A 32 32 GLU CA C 32 59.600 59.095 0.505 1 1 387 . 8 1 1 A 32 32 GLU CB C 32 29.200 29.077 0.123 1 1 389 . 8 1 1 A 32 32 GLU N N 32 123.600 119.065 4.535 1 1 390 . 8 1 1 A 33 33 GLU H H 33 9.420 8.247 1.173 1 1 391 . 8 1 1 A 33 33 GLU HA H 33 4.040 3.956 0.084 1 1 396 . 8 1 1 A 33 33 GLU CA C 33 59.600 59.160 0.440 1 1 397 . 8 1 1 A 33 33 GLU CB C 33 28.800 29.274 -0.474 1 1 399 . 8 1 1 A 33 33 GLU N N 33 115.500 120.386 -4.886 1 1 400 . 8 1 1 A 34 34 GLU H H 34 7.410 7.397 0.013 1 1 401 . 8 1 1 A 34 34 GLU HA H 34 4.200 4.015 0.185 1 1 406 . 8 1 1 A 34 34 GLU CA C 34 57.200 59.055 -1.855 1 1 407 . 8 1 1 A 34 34 GLU CB C 34 30.700 29.564 1.136 1 1 409 . 8 1 1 A 34 34 GLU N N 34 116.100 119.483 -3.383 1 1 410 . 8 1 1 A 35 35 ILE H H 35 7.600 7.264 0.336 1 1 411 . 8 1 1 A 35 35 ILE HA H 35 3.300 3.500 -0.200 1 1 421 . 8 1 1 A 35 35 ILE CA C 35 63.900 65.369 -1.469 1 1 422 . 8 1 1 A 35 35 ILE CB C 35 37.300 37.433 -0.133 1 1 426 . 8 1 1 A 35 35 ILE N N 35 116.400 120.410 -4.010 1 1 427 . 8 1 1 A 36 36 TYR H H 36 6.790 7.980 -1.190 1 1 428 . 8 1 1 A 36 36 TYR HA H 36 3.350 3.862 -0.512 1 1 435 . 8 1 1 A 36 36 TYR CA C 36 62.200 60.764 1.436 1 1 436 . 8 1 1 A 36 36 TYR CB C 36 37.000 38.200 -1.200 1 1 439 . 8 1 1 A 36 36 TYR N N 36 115.800 119.766 -3.966 1 1 440 . 8 1 1 A 37 37 GLU H H 37 8.290 7.938 0.352 1 1 441 . 8 1 1 A 37 37 GLU HA H 37 4.120 3.937 0.183 1 1 446 . 8 1 1 A 37 37 GLU CA C 37 59.100 59.911 -0.811 1 1 447 . 8 1 1 A 37 37 GLU CB C 37 28.800 29.373 -0.573 1 1 449 . 8 1 1 A 37 37 GLU N N 37 115.600 118.628 -3.028 1 1 450 . 8 1 1 A 38 38 ARG H H 38 7.510 7.696 -0.186 1 1 451 . 8 1 1 A 38 38 ARG HA H 38 4.070 4.157 -0.087 1 1 458 . 8 1 1 A 38 38 ARG CA C 38 58.500 58.541 -0.041 1 1 459 . 8 1 1 A 38 38 ARG CB C 38 29.600 29.631 -0.031 1 1 462 . 8 1 1 A 38 38 ARG N N 38 118.100 118.773 -0.673 1 1 463 . 8 1 1 A 39 39 LEU H H 39 8.150 8.172 -0.022 1 1 464 . 8 1 1 A 39 39 LEU HA H 39 3.850 3.980 -0.130 1 1 474 . 8 1 1 A 39 39 LEU CA C 39 57.400 58.016 -0.616 1 1 475 . 8 1 1 A 39 39 LEU CB C 39 41.100 42.145 -1.045 1 1 479 . 8 1 1 A 39 39 LEU N N 39 120.800 119.962 0.838 1 1 480 . 8 1 1 A 40 40 TYR H H 40 8.730 8.036 0.694 1 1 481 . 8 1 1 A 40 40 TYR HA H 40 4.480 4.512 -0.032 1 1 488 . 8 1 1 A 40 40 TYR CA C 40 59.700 60.091 -0.391 1 1 489 . 8 1 1 A 40 40 TYR CB C 40 36.400 37.476 -1.076 1 1 492 . 8 1 1 A 40 40 TYR N N 40 117.900 118.757 -0.857 1 1 493 . 8 1 1 A 41 41 SER H H 41 8.350 8.125 0.225 1 1 494 . 8 1 1 A 41 41 SER HA H 41 4.340 4.243 0.097 1 1 497 . 8 1 1 A 41 41 SER CA C 41 61.400 61.462 -0.062 1 1 498 . 8 1 1 A 41 41 SER CB C 41 62.600 62.768 -0.168 1 1 499 . 8 1 1 A 41 41 SER N N 41 115.500 116.194 -0.694 1 1 500 . 8 1 1 A 42 42 GLU H H 42 7.860 8.277 -0.417 1 1 501 . 8 1 1 A 42 42 GLU HA H 42 4.070 3.945 0.125 1 1 506 . 8 1 1 A 42 42 GLU CA C 42 59.200 59.448 -0.248 1 1 507 . 8 1 1 A 42 42 GLU CB C 42 28.900 29.117 -0.217 1 1 509 . 8 1 1 A 42 42 GLU N N 42 123.300 121.203 2.097 1 1 510 . 8 1 1 A 43 43 PHE H H 43 8.440 8.535 -0.095 1 1 511 . 8 1 1 A 43 43 PHE HA H 43 4.150 4.219 -0.069 1 1 519 . 8 1 1 A 43 43 PHE CA C 43 61.700 59.309 2.391 1 1 520 . 8 1 1 A 43 43 PHE CB C 43 37.700 37.990 -0.290 1 1 524 . 8 1 1 A 43 43 PHE N N 43 117.200 118.826 -1.626 1 1 525 . 8 1 1 A 44 44 GLY H H 44 8.360 8.278 0.082 1 1 526 . 8 1 1 A 44 44 GLY HA2 H 44 3.930 3.899 0.031 1 1 527 . 8 1 1 A 44 44 GLY HA3 H 44 3.930 3.908 0.022 1 1 528 . 8 1 1 A 44 44 GLY CA C 44 47.100 47.581 -0.481 1 1 529 . 8 1 1 A 44 44 GLY N N 44 107.400 107.635 -0.235 1 1 530 . 8 1 1 A 45 45 SER H H 45 8.150 8.416 -0.266 1 1 531 . 8 1 1 A 45 45 SER HA H 45 4.300 4.209 0.091 1 1 534 . 8 1 1 A 45 45 SER CA C 45 60.400 61.115 -0.715 1 1 535 . 8 1 1 A 45 45 SER CB C 45 63.000 63.335 -0.335 1 1 536 . 8 1 1 A 45 45 SER N N 45 116.100 117.194 -1.094 1 1 537 . 8 1 1 A 46 46 LYS H H 46 8.330 8.106 0.224 1 1 538 . 8 1 1 A 46 46 LYS HA H 46 4.090 4.111 -0.021 1 1 547 . 8 1 1 A 46 46 LYS CA C 46 57.800 58.623 -0.823 1 1 548 . 8 1 1 A 46 46 LYS CB C 46 32.400 32.069 0.331 1 1 552 . 8 1 1 A 46 46 LYS N N 46 119.300 119.402 -0.102 1 1 553 . 8 1 1 A 47 47 HIS H H 47 7.020 7.234 -0.214 1 1 554 . 8 1 1 A 47 47 HIS HA H 47 4.870 4.548 0.322 1 1 558 . 8 1 1 A 47 47 HIS CA C 47 55.000 56.837 -1.837 1 1 559 . 8 1 1 A 47 47 HIS CB C 47 31.400 30.773 0.627 1 1 561 . 8 1 1 A 47 47 HIS N N 47 112.700 118.006 -5.306 1 1 562 . 8 1 1 A 48 48 ARG H H 48 7.470 7.966 -0.496 1 1 563 . 8 1 1 A 48 48 ARG HA H 48 4.220 4.077 0.143 1 1 570 . 8 1 1 A 48 48 ARG CA C 48 56.800 57.370 -0.570 1 1 571 . 8 1 1 A 48 48 ARG CB C 48 26.600 26.989 -0.389 1 1 574 . 8 1 1 A 48 48 ARG N N 48 115.600 116.688 -1.088 1 1 575 . 8 1 1 A 49 49 VAL H H 49 7.620 8.252 -0.632 1 1 576 . 8 1 1 A 49 49 VAL HA H 49 4.630 4.326 0.304 1 1 584 . 8 1 1 A 49 49 VAL CA C 49 58.500 59.206 -0.706 1 1 585 . 8 1 1 A 49 49 VAL CB C 49 33.800 32.591 1.209 1 1 588 . 8 1 1 A 49 49 VAL N N 49 119.500 120.068 -0.568 1 1 589 . 8 1 1 A 50 50 PRO HA H 50 4.530 4.676 -0.146 1 1 596 . 8 1 1 A 50 50 PRO CA C 50 61.700 62.904 -1.204 1 1 597 . 8 1 1 A 50 50 PRO CB C 50 32.300 32.113 0.187 1 1 600 . 8 1 1 A 51 51 ARG H H 51 8.200 8.447 -0.247 1 1 601 . 8 1 1 A 51 51 ARG HA H 51 3.750 3.883 -0.133 1 1 608 . 8 1 1 A 51 51 ARG CA C 51 59.100 58.697 0.403 1 1 609 . 8 1 1 A 51 51 ARG CB C 51 29.200 29.394 -0.194 1 1 612 . 8 1 1 A 51 51 ARG N N 51 120.200 123.705 -3.505 1 1 613 . 8 1 1 A 52 52 SER H H 52 7.840 8.063 -0.223 1 1 614 . 8 1 1 A 52 52 SER HA H 52 4.170 4.188 -0.018 1 1 617 . 8 1 1 A 52 52 SER CA C 52 59.400 60.755 -1.355 1 1 618 . 8 1 1 A 52 52 SER CB C 52 62.200 62.904 -0.704 1 1 619 . 8 1 1 A 52 52 SER N N 52 110.900 114.912 -4.012 1 1 620 . 8 1 1 A 53 53 LYS H H 53 7.930 7.607 0.323 1 1 621 . 8 1 1 A 53 53 LYS HA H 53 4.470 4.356 0.114 1 1 630 . 8 1 1 A 53 53 LYS CA C 53 55.100 55.918 -0.818 1 1 631 . 8 1 1 A 53 53 LYS CB C 53 32.500 32.629 -0.129 1 1 635 . 8 1 1 A 53 53 LYS N N 53 120.400 117.206 3.194 1 1 636 . 8 1 1 A 54 54 VAL H H 54 7.460 7.388 0.072 1 1 637 . 8 1 1 A 54 54 VAL HA H 54 4.150 4.591 -0.441 1 1 645 . 8 1 1 A 54 54 VAL CA C 54 62.300 61.050 1.250 1 1 646 . 8 1 1 A 54 54 VAL CB C 54 33.100 33.972 -0.872 1 1 649 . 8 1 1 A 54 54 VAL N N 54 120.300 119.870 0.430 1 1 650 . 8 1 1 A 55 55 LYS H H 55 9.260 9.218 0.042 1 1 651 . 8 1 1 A 55 55 LYS HA H 55 4.760 5.241 -0.481 1 1 660 . 8 1 1 A 55 55 LYS CA C 55 54.000 54.646 -0.646 1 1 661 . 8 1 1 A 55 55 LYS CB C 55 33.600 36.252 -2.652 1 1 665 . 8 1 1 A 55 55 LYS N N 55 128.300 128.486 -0.186 1 1 666 . 8 1 1 A 56 56 ILE H H 56 8.910 9.012 -0.102 1 1 667 . 8 1 1 A 56 56 ILE HA H 56 3.840 4.375 -0.535 1 1 677 . 8 1 1 A 56 56 ILE CA C 56 63.100 60.227 2.873 1 1 678 . 8 1 1 A 56 56 ILE CB C 56 37.900 38.926 -1.026 1 1 682 . 8 1 1 A 56 56 ILE N N 56 127.100 126.978 0.122 1 1 683 . 8 1 1 A 57 57 GLU H H 57 9.080 8.908 0.172 1 1 684 . 8 1 1 A 57 57 GLU HA H 57 4.480 4.557 -0.077 1 1 689 . 8 1 1 A 57 57 GLU CA C 57 57.100 57.841 -0.741 1 1 690 . 8 1 1 A 57 57 GLU CB C 57 31.600 31.349 0.251 1 1 692 . 8 1 1 A 57 57 GLU N N 57 126.800 125.762 1.038 1 1 693 . 8 1 1 A 58 58 GLU H H 58 8.090 7.835 0.255 1 1 694 . 8 1 1 A 58 58 GLU HA H 58 4.650 4.727 -0.077 1 1 699 . 8 1 1 A 58 58 GLU CA C 58 55.900 55.926 -0.026 1 1 700 . 8 1 1 A 58 58 GLU CB C 58 33.700 33.336 0.364 1 1 702 . 8 1 1 A 58 58 GLU N N 58 118.200 117.100 1.100 1 1 703 . 8 1 1 A 59 59 ILE H H 59 8.530 9.018 -0.488 1 1 704 . 8 1 1 A 59 59 ILE HA H 59 4.670 4.723 -0.053 1 1 714 . 8 1 1 A 59 59 ILE CA C 59 61.100 60.370 0.730 1 1 715 . 8 1 1 A 59 59 ILE CB C 59 41.000 39.781 1.219 1 1 719 . 8 1 1 A 59 59 ILE N N 59 122.900 127.512 -4.612 1 1 720 . 8 1 1 A 60 60 GLU H H 60 8.900 9.211 -0.311 1 1 721 . 8 1 1 A 60 60 GLU HA H 60 4.850 4.976 -0.126 1 1 726 . 8 1 1 A 60 60 GLU CA C 60 54.100 55.393 -1.293 1 1 727 . 8 1 1 A 60 60 GLU CB C 60 33.500 31.521 1.979 1 1 729 . 8 1 1 A 60 60 GLU N N 60 126.500 128.348 -1.848 1 1 730 . 8 1 1 A 61 61 GLU H H 61 8.970 8.777 0.193 1 1 731 . 8 1 1 A 61 61 GLU HA H 61 4.460 4.672 -0.212 1 1 736 . 8 1 1 A 61 61 GLU CA C 61 56.000 55.062 0.938 1 1 737 . 8 1 1 A 61 61 GLU CB C 61 29.300 31.586 -2.286 1 1 739 . 8 1 1 A 61 61 GLU N N 61 127.000 127.018 -0.018 1 1 740 . 8 1 1 A 62 62 ILE H H 62 8.450 8.810 -0.360 1 1 741 . 8 1 1 A 62 62 ILE HA H 62 4.680 4.879 -0.199 1 1 751 . 8 1 1 A 62 62 ILE CA C 62 59.000 58.925 0.075 1 1 752 . 8 1 1 A 62 62 ILE CB C 62 40.700 41.842 -1.142 1 1 756 . 8 1 1 A 62 62 ILE N N 62 121.200 121.819 -0.619 1 1 757 . 8 1 1 A 63 63 SER H H 63 8.450 8.586 -0.136 1 1 758 . 8 1 1 A 63 63 SER HA H 63 4.790 4.605 0.185 1 1 761 . 8 1 1 A 63 63 SER CA C 63 55.900 57.145 -1.245 1 1 762 . 8 1 1 A 63 63 SER CB C 63 63.400 62.648 0.752 1 1 763 . 8 1 1 A 63 63 SER N N 63 117.300 119.470 -2.170 1 1 764 . 8 1 1 A 64 64 PRO HA H 64 4.030 4.373 -0.343 1 1 771 . 8 1 1 A 64 64 PRO CA C 64 65.100 65.678 -0.578 1 1 772 . 8 1 1 A 64 64 PRO CB C 64 31.600 31.705 -0.105 1 1 775 . 8 1 1 A 65 65 GLU H H 65 8.500 9.027 -0.527 1 1 776 . 8 1 1 A 65 65 GLU HA H 65 4.050 4.094 -0.044 1 1 781 . 8 1 1 A 65 65 GLU CA C 65 58.200 57.475 0.725 1 1 782 . 8 1 1 A 65 65 GLU CB C 65 28.900 28.498 0.402 1 1 784 . 8 1 1 A 65 65 GLU N N 65 114.800 115.802 -1.002 1 1 785 . 8 1 1 A 66 66 GLU H H 66 7.860 7.819 0.041 1 1 786 . 8 1 1 A 66 66 GLU HA H 66 4.220 4.380 -0.160 1 1 791 . 8 1 1 A 66 66 GLU CA C 66 55.800 55.805 -0.005 1 1 792 . 8 1 1 A 66 66 GLU CB C 66 31.100 30.811 0.289 1 1 794 . 8 1 1 A 66 66 GLU N N 66 118.200 118.001 0.199 1 1 795 . 8 1 1 A 67 67 VAL H H 67 7.030 7.075 -0.045 1 1 796 . 8 1 1 A 67 67 VAL HA H 67 3.600 3.927 -0.327 1 1 804 . 8 1 1 A 67 67 VAL CA C 67 63.100 63.628 -0.528 1 1 805 . 8 1 1 A 67 67 VAL CB C 67 32.400 32.067 0.333 1 1 808 . 8 1 1 A 67 67 VAL N N 67 120.700 121.506 -0.806 1 1 809 . 8 1 1 A 68 68 GLN H H 68 10.280 8.781 1.499 1 1 810 . 8 1 1 A 68 68 GLN HA H 68 4.330 4.341 -0.011 1 1 817 . 8 1 1 A 68 68 GLN CA C 68 55.500 57.351 -1.851 1 1 818 . 8 1 1 A 68 68 GLN CB C 68 30.600 29.506 1.094 1 1 820 . 8 1 1 A 68 68 GLN N N 68 127.700 125.778 1.922 1 1 822 . 8 1 1 A 69 69 ASP H H 69 8.860 7.790 1.070 1 1 823 . 8 1 1 A 69 69 ASP HA H 69 4.760 4.826 -0.066 1 1 826 . 8 1 1 A 69 69 ASP CA C 69 52.100 51.778 0.322 1 1 827 . 8 1 1 A 69 69 ASP CB C 69 42.000 42.494 -0.494 1 1 828 . 8 1 1 A 69 69 ASP N N 69 125.600 119.953 5.647 1 1 829 . 8 1 1 A 70 70 PRO HA H 70 4.170 4.286 -0.116 1 1 836 . 8 1 1 A 70 70 PRO CA C 70 64.600 65.364 -0.764 1 1 837 . 8 1 1 A 70 70 PRO CB C 70 32.200 31.912 0.288 1 1 840 . 8 1 1 A 71 71 VAL H H 71 8.250 6.881 1.369 1 1 841 . 8 1 1 A 71 71 VAL HA H 71 3.740 3.744 -0.004 1 1 849 . 8 1 1 A 71 71 VAL CA C 71 65.400 65.597 -0.197 1 1 850 . 8 1 1 A 71 71 VAL CB C 71 31.300 31.722 -0.422 1 1 853 . 8 1 1 A 71 71 VAL N N 71 120.900 116.239 4.661 1 1 854 . 8 1 1 A 72 72 VAL H H 72 7.490 8.103 -0.613 1 1 855 . 8 1 1 A 72 72 VAL HA H 72 3.660 3.548 0.112 1 1 863 . 8 1 1 A 72 72 VAL CA C 72 65.100 66.540 -1.440 1 1 864 . 8 1 1 A 72 72 VAL CB C 72 31.400 31.427 -0.027 1 1 867 . 8 1 1 A 72 72 VAL N N 72 122.000 120.012 1.988 1 1 868 . 8 1 1 A 73 73 LYS H H 73 8.440 7.648 0.792 1 1 869 . 8 1 1 A 73 73 LYS HA H 73 3.730 3.979 -0.249 1 1 878 . 8 1 1 A 73 73 LYS CA C 73 59.200 59.379 -0.179 1 1 879 . 8 1 1 A 73 73 LYS CB C 73 32.600 32.361 0.239 1 1 883 . 8 1 1 A 73 73 LYS N N 73 120.600 120.290 0.310 1 1 884 . 8 1 1 A 74 74 ALA H H 74 7.460 8.070 -0.610 1 1 885 . 8 1 1 A 74 74 ALA HA H 74 4.120 4.088 0.032 1 1 889 . 8 1 1 A 74 74 ALA CA C 74 53.900 55.005 -1.105 1 1 890 . 8 1 1 A 74 74 ALA CB C 74 17.900 18.316 -0.416 1 1 891 . 8 1 1 A 74 74 ALA N N 74 119.000 120.803 -1.803 1 1 892 . 8 1 1 A 75 75 LEU H H 75 7.600 8.123 -0.523 1 1 893 . 8 1 1 A 75 75 LEU HA H 75 4.130 4.118 0.012 1 1 903 . 8 1 1 A 75 75 LEU CA C 75 57.200 57.668 -0.468 1 1 904 . 8 1 1 A 75 75 LEU CB C 75 41.900 41.935 -0.035 1 1 908 . 8 1 1 A 75 75 LEU N N 75 119.700 119.936 -0.236 1 1 909 . 8 1 1 A 76 76 VAL H H 76 8.120 7.293 0.827 1 1 910 . 8 1 1 A 76 76 VAL HA H 76 3.830 3.817 0.013 1 1 918 . 8 1 1 A 76 76 VAL CA C 76 64.200 65.416 -1.216 1 1 919 . 8 1 1 A 76 76 VAL CB C 76 31.600 32.000 -0.400 1 1 922 . 8 1 1 A 76 76 VAL N N 76 116.600 118.734 -2.134 1 1 923 . 8 1 1 A 77 77 GLN H H 77 7.950 8.329 -0.379 1 1 924 . 8 1 1 A 77 77 GLN HA H 77 4.140 4.102 0.038 1 1 931 . 8 1 1 A 77 77 GLN CA C 77 57.400 59.091 -1.691 1 1 932 . 8 1 1 A 77 77 GLN CB C 77 28.500 28.317 0.183 1 1 934 . 8 1 1 A 77 77 GLN N N 77 119.700 118.463 1.237 1 1 936 . 8 1 1 A 78 78 ARG H H 78 7.880 8.225 -0.345 1 1 937 . 8 1 1 A 78 78 ARG HA H 78 4.200 4.072 0.128 1 1 944 . 8 1 1 A 78 78 ARG CA C 78 57.200 58.946 -1.746 1 1 945 . 8 1 1 A 78 78 ARG CB C 78 30.100 30.296 -0.196 1 1 948 . 8 1 1 A 78 78 ARG N N 78 119.700 118.723 0.977 1 1 949 . 8 1 1 A 79 79 LEU H H 79 8.060 7.528 0.532 1 1 950 . 8 1 1 A 79 79 LEU HA H 79 4.210 4.447 -0.237 1 1 960 . 8 1 1 A 79 79 LEU CA C 79 55.700 55.690 0.010 1 1 961 . 8 1 1 A 79 79 LEU CB C 79 41.900 42.605 -0.705 1 1 965 . 8 1 1 A 79 79 LEU N N 79 121.100 115.554 5.546 1 1 966 . 8 1 1 A 80 80 GLU H H 80 8.120 7.163 0.957 1 1 967 . 8 1 1 A 80 80 GLU HA H 80 4.160 4.233 -0.073 1 1 972 . 8 1 1 A 80 80 GLU CA C 80 56.700 55.899 0.801 1 1 973 . 8 1 1 A 80 80 GLU CB C 80 29.900 30.114 -0.214 1 1 975 . 8 1 1 A 80 80 GLU N N 80 119.500 121.152 -1.652 1 1 976 . 8 1 1 A 81 81 HIS H H 81 8.080 8.741 -0.661 1 1 1 . 9 1 1 A 3 3 MET H H 3 8.510 8.628 -0.118 1 1 2 . 9 1 1 A 3 3 MET HA H 3 4.470 4.918 -0.448 1 1 7 . 9 1 1 A 3 3 MET CA C 3 55.200 54.514 0.686 1 1 8 . 9 1 1 A 3 3 MET CB C 3 33.400 35.817 -2.417 1 1 10 . 9 1 1 A 3 3 MET N N 3 122.300 124.327 -2.027 1 1 11 . 9 1 1 A 4 4 LYS H H 4 8.510 8.400 0.110 1 1 12 . 9 1 1 A 4 4 LYS HA H 4 4.330 4.404 -0.074 1 1 21 . 9 1 1 A 4 4 LYS CA C 4 56.000 56.971 -0.971 1 1 22 . 9 1 1 A 4 4 LYS CB C 4 32.800 32.922 -0.122 1 1 26 . 9 1 1 A 4 4 LYS N N 4 123.000 127.637 -4.637 1 1 27 . 9 1 1 A 5 5 THR H H 5 7.980 8.406 -0.426 1 1 28 . 9 1 1 A 5 5 THR HA H 5 4.170 4.272 -0.102 1 1 33 . 9 1 1 A 5 5 THR CA C 5 62.100 63.008 -0.908 1 1 34 . 9 1 1 A 5 5 THR CB C 5 69.300 69.770 -0.470 1 1 36 . 9 1 1 A 5 5 THR N N 5 115.200 121.563 -6.363 1 1 37 . 9 1 1 A 6 6 LYS H H 6 8.280 8.421 -0.141 1 1 38 . 9 1 1 A 6 6 LYS HA H 6 4.380 4.643 -0.263 1 1 47 . 9 1 1 A 6 6 LYS CA C 6 55.200 55.160 0.040 1 1 48 . 9 1 1 A 6 6 LYS CB C 6 35.800 33.908 1.892 1 1 52 . 9 1 1 A 6 6 LYS N N 6 124.200 125.594 -1.394 1 1 53 . 9 1 1 A 7 7 ILE H H 7 8.280 8.082 0.198 1 1 54 . 9 1 1 A 7 7 ILE HA H 7 4.490 4.849 -0.359 1 1 64 . 9 1 1 A 7 7 ILE CA C 7 59.700 60.015 -0.315 1 1 65 . 9 1 1 A 7 7 ILE CB C 7 38.500 40.221 -1.721 1 1 69 . 9 1 1 A 7 7 ILE N N 7 120.100 120.224 -0.124 1 1 70 . 9 1 1 A 8 8 PHE H H 8 8.940 9.465 -0.525 1 1 71 . 9 1 1 A 8 8 PHE HA H 8 5.280 5.567 -0.287 1 1 79 . 9 1 1 A 8 8 PHE CA C 8 55.800 56.239 -0.439 1 1 80 . 9 1 1 A 8 8 PHE CB C 8 42.600 40.817 1.783 1 1 84 . 9 1 1 A 8 8 PHE N N 8 122.300 125.815 -3.515 1 1 85 . 9 1 1 A 9 9 ARG H H 9 9.590 9.128 0.462 1 1 86 . 9 1 1 A 9 9 ARG HA H 9 5.080 4.645 0.435 1 1 93 . 9 1 1 A 9 9 ARG CA C 9 54.900 55.727 -0.827 1 1 94 . 9 1 1 A 9 9 ARG CB C 9 32.700 30.677 2.023 1 1 97 . 9 1 1 A 9 9 ARG N N 9 122.700 124.655 -1.955 1 1 98 . 9 1 1 A 10 10 VAL H H 10 9.660 8.975 0.685 1 1 99 . 9 1 1 A 10 10 VAL HA H 10 5.010 4.621 0.389 1 1 107 . 9 1 1 A 10 10 VAL CA C 10 60.000 61.826 -1.826 1 1 108 . 9 1 1 A 10 10 VAL CB C 10 34.100 32.606 1.494 1 1 111 . 9 1 1 A 10 10 VAL N N 10 129.100 126.858 2.242 1 1 112 . 9 1 1 A 11 11 LYS H H 11 8.930 9.077 -0.147 1 1 113 . 9 1 1 A 11 11 LYS HA H 11 5.040 5.196 -0.156 1 1 122 . 9 1 1 A 11 11 LYS CA C 11 53.600 54.462 -0.862 1 1 123 . 9 1 1 A 11 11 LYS CB C 11 36.300 35.450 0.850 1 1 127 . 9 1 1 A 11 11 LYS N N 11 124.500 127.567 -3.067 1 1 128 . 9 1 1 A 12 12 GLY H H 12 7.130 7.588 -0.458 1 1 129 . 9 1 1 A 12 12 GLY HA2 H 12 3.820 4.045 -0.225 1 1 130 . 9 1 1 A 12 12 GLY HA3 H 12 4.270 4.195 0.075 1 1 131 . 9 1 1 A 12 12 GLY CA C 12 45.900 45.526 0.374 1 1 132 . 9 1 1 A 12 12 GLY N N 12 108.500 112.395 -3.895 1 1 133 . 9 1 1 A 13 13 LYS H H 13 9.070 8.680 0.390 1 1 134 . 9 1 1 A 13 13 LYS HA H 13 5.520 5.413 0.107 1 1 143 . 9 1 1 A 13 13 LYS CA C 13 54.300 54.658 -0.358 1 1 144 . 9 1 1 A 13 13 LYS CB C 13 38.300 36.982 1.318 1 1 148 . 9 1 1 A 13 13 LYS N N 13 121.300 120.827 0.473 1 1 149 . 9 1 1 A 14 14 PHE H H 14 9.370 8.846 0.524 1 1 150 . 9 1 1 A 14 14 PHE HA H 14 5.610 5.718 -0.108 1 1 158 . 9 1 1 A 14 14 PHE CA C 14 54.600 55.144 -0.544 1 1 159 . 9 1 1 A 14 14 PHE CB C 14 42.000 42.364 -0.364 1 1 163 . 9 1 1 A 14 14 PHE N N 14 118.100 118.644 -0.544 1 1 164 . 9 1 1 A 15 15 LEU H H 15 8.110 9.067 -0.957 1 1 165 . 9 1 1 A 15 15 LEU HA H 15 4.540 4.688 -0.148 1 1 175 . 9 1 1 A 15 15 LEU CA C 15 54.400 54.584 -0.184 1 1 176 . 9 1 1 A 15 15 LEU CB C 15 43.200 42.597 0.603 1 1 180 . 9 1 1 A 15 15 LEU N N 15 123.800 125.164 -1.364 1 1 181 . 9 1 1 A 16 16 MET H H 16 8.440 8.930 -0.490 1 1 182 . 9 1 1 A 16 16 MET HA H 16 4.640 4.997 -0.357 1 1 190 . 9 1 1 A 16 16 MET CA C 16 53.800 53.726 0.074 1 1 191 . 9 1 1 A 16 16 MET CB C 16 33.300 34.721 -1.421 1 1 194 . 9 1 1 A 16 16 MET N N 16 126.800 126.938 -0.138 1 1 195 . 9 1 1 A 17 17 GLY H H 17 8.840 9.170 -0.330 1 1 196 . 9 1 1 A 17 17 GLY HA2 H 17 4.040 3.890 0.150 1 1 197 . 9 1 1 A 17 17 GLY HA3 H 17 3.640 3.893 -0.253 1 1 198 . 9 1 1 A 17 17 GLY CA C 17 47.200 46.658 0.542 1 1 199 . 9 1 1 A 17 17 GLY N N 17 116.800 114.100 2.700 1 1 200 . 9 1 1 A 18 18 ASP H H 18 8.590 8.600 -0.010 1 1 201 . 9 1 1 A 18 18 ASP HA H 18 4.570 4.306 0.264 1 1 204 . 9 1 1 A 18 18 ASP CA C 18 53.600 55.437 -1.837 1 1 205 . 9 1 1 A 18 18 ASP CB C 18 40.800 40.448 0.352 1 1 206 . 9 1 1 A 18 18 ASP N N 18 124.100 117.165 6.935 1 1 207 . 9 1 1 A 19 19 LYS H H 19 7.700 7.607 0.093 1 1 208 . 9 1 1 A 19 19 LYS HA H 19 4.520 4.773 -0.253 1 1 217 . 9 1 1 A 19 19 LYS CA C 19 54.600 54.549 0.051 1 1 218 . 9 1 1 A 19 19 LYS CB C 19 34.800 35.521 -0.721 1 1 222 . 9 1 1 A 19 19 LYS N N 19 119.900 118.668 1.232 1 1 223 . 9 1 1 A 20 20 LEU H H 20 8.490 8.842 -0.352 1 1 224 . 9 1 1 A 20 20 LEU HA H 20 4.520 4.685 -0.165 1 1 234 . 9 1 1 A 20 20 LEU CA C 20 54.300 53.983 0.317 1 1 235 . 9 1 1 A 20 20 LEU CB C 20 42.300 41.658 0.642 1 1 239 . 9 1 1 A 20 20 LEU N N 20 125.400 124.084 1.316 1 1 240 . 9 1 1 A 21 21 GLN H H 21 9.000 8.339 0.661 1 1 241 . 9 1 1 A 21 21 GLN HA H 21 4.870 4.680 0.190 1 1 248 . 9 1 1 A 21 21 GLN CA C 21 51.300 51.807 -0.507 1 1 249 . 9 1 1 A 21 21 GLN CB C 21 30.600 28.902 1.698 1 1 251 . 9 1 1 A 21 21 GLN N N 21 125.900 124.175 1.725 1 1 253 . 9 1 1 A 22 22 PRO HA H 22 5.160 5.290 -0.130 1 1 260 . 9 1 1 A 22 22 PRO CA C 22 61.900 62.493 -0.593 1 1 261 . 9 1 1 A 22 22 PRO CB C 22 32.600 32.940 -0.340 1 1 264 . 9 1 1 A 23 23 PHE H H 23 8.310 9.109 -0.799 1 1 265 . 9 1 1 A 23 23 PHE HA H 23 5.200 5.355 -0.155 1 1 273 . 9 1 1 A 23 23 PHE CA C 23 56.900 55.895 1.005 1 1 274 . 9 1 1 A 23 23 PHE CB C 23 42.900 42.738 0.162 1 1 278 . 9 1 1 A 23 23 PHE N N 23 116.600 119.060 -2.460 1 1 279 . 9 1 1 A 24 24 THR H H 24 8.470 8.971 -0.501 1 1 280 . 9 1 1 A 24 24 THR HA H 24 5.150 5.089 0.061 1 1 285 . 9 1 1 A 24 24 THR CA C 24 61.700 61.458 0.242 1 1 286 . 9 1 1 A 24 24 THR CB C 24 71.200 70.610 0.590 1 1 288 . 9 1 1 A 24 24 THR N N 24 117.200 115.136 2.064 1 1 289 . 9 1 1 A 25 25 LYS H H 25 9.660 9.288 0.372 1 1 290 . 9 1 1 A 25 25 LYS HA H 25 4.920 4.942 -0.022 1 1 299 . 9 1 1 A 25 25 LYS CA C 25 53.800 54.418 -0.618 1 1 300 . 9 1 1 A 25 25 LYS CB C 25 36.900 34.773 2.127 1 1 304 . 9 1 1 A 25 25 LYS N N 25 127.300 126.640 0.660 1 1 305 . 9 1 1 A 26 26 GLU H H 26 8.830 8.692 0.138 1 1 306 . 9 1 1 A 26 26 GLU HA H 26 5.550 5.115 0.435 1 1 311 . 9 1 1 A 26 26 GLU CA C 26 54.200 55.347 -1.147 1 1 312 . 9 1 1 A 26 26 GLU CB C 26 31.600 30.725 0.875 1 1 314 . 9 1 1 A 26 26 GLU N N 26 124.200 123.529 0.671 1 1 315 . 9 1 1 A 27 27 LEU H H 27 9.080 8.714 0.366 1 1 316 . 9 1 1 A 27 27 LEU HA H 27 4.670 4.969 -0.299 1 1 326 . 9 1 1 A 27 27 LEU CA C 27 54.500 53.694 0.806 1 1 327 . 9 1 1 A 27 27 LEU CB C 27 45.100 45.620 -0.520 1 1 331 . 9 1 1 A 27 27 LEU N N 27 119.900 121.387 -1.487 1 1 332 . 9 1 1 A 28 28 ASN H H 28 8.580 8.835 -0.255 1 1 333 . 9 1 1 A 28 28 ASN HA H 28 5.590 5.974 -0.384 1 1 338 . 9 1 1 A 28 28 ASN CA C 28 51.800 51.570 0.230 1 1 339 . 9 1 1 A 28 28 ASN CB C 28 39.800 40.563 -0.763 1 1 340 . 9 1 1 A 28 28 ASN N N 28 118.300 117.566 0.734 1 1 342 . 9 1 1 A 29 29 ALA H H 29 8.860 8.931 -0.071 1 1 343 . 9 1 1 A 29 29 ALA HA H 29 4.540 4.862 -0.322 1 1 347 . 9 1 1 A 29 29 ALA CA C 29 51.700 51.438 0.262 1 1 348 . 9 1 1 A 29 29 ALA CB C 29 21.700 22.981 -1.281 1 1 349 . 9 1 1 A 29 29 ALA N N 29 123.700 121.111 2.589 1 1 350 . 9 1 1 A 30 30 ILE H H 30 8.790 8.566 0.224 1 1 351 . 9 1 1 A 30 30 ILE HA H 30 4.220 4.129 0.091 1 1 361 . 9 1 1 A 30 30 ILE CA C 30 62.700 62.972 -0.272 1 1 362 . 9 1 1 A 30 30 ILE CB C 30 38.200 38.555 -0.355 1 1 366 . 9 1 1 A 30 30 ILE N N 30 118.700 120.675 -1.975 1 1 367 . 9 1 1 A 31 31 ARG H H 31 7.570 7.605 -0.035 1 1 368 . 9 1 1 A 31 31 ARG HA H 31 4.710 4.577 0.133 1 1 375 . 9 1 1 A 31 31 ARG CA C 31 54.000 54.619 -0.619 1 1 376 . 9 1 1 A 31 31 ARG CB C 31 32.700 32.066 0.634 1 1 379 . 9 1 1 A 31 31 ARG N N 31 114.200 117.557 -3.357 1 1 380 . 9 1 1 A 32 32 GLU H H 32 9.230 8.937 0.293 1 1 381 . 9 1 1 A 32 32 GLU HA H 32 2.910 3.361 -0.451 1 1 386 . 9 1 1 A 32 32 GLU CA C 32 59.600 59.131 0.469 1 1 387 . 9 1 1 A 32 32 GLU CB C 32 29.200 29.087 0.113 1 1 389 . 9 1 1 A 32 32 GLU N N 32 123.600 120.500 3.100 1 1 390 . 9 1 1 A 33 33 GLU H H 33 9.420 8.455 0.965 1 1 391 . 9 1 1 A 33 33 GLU HA H 33 4.040 4.010 0.030 1 1 396 . 9 1 1 A 33 33 GLU CA C 33 59.600 59.362 0.238 1 1 397 . 9 1 1 A 33 33 GLU CB C 33 28.800 29.192 -0.392 1 1 399 . 9 1 1 A 33 33 GLU N N 33 115.500 120.621 -5.121 1 1 400 . 9 1 1 A 34 34 GLU H H 34 7.410 7.603 -0.193 1 1 401 . 9 1 1 A 34 34 GLU HA H 34 4.200 4.065 0.135 1 1 406 . 9 1 1 A 34 34 GLU CA C 34 57.200 59.076 -1.876 1 1 407 . 9 1 1 A 34 34 GLU CB C 34 30.700 29.657 1.043 1 1 409 . 9 1 1 A 34 34 GLU N N 34 116.100 120.361 -4.261 1 1 410 . 9 1 1 A 35 35 ILE H H 35 7.600 7.372 0.228 1 1 411 . 9 1 1 A 35 35 ILE HA H 35 3.300 3.520 -0.220 1 1 421 . 9 1 1 A 35 35 ILE CA C 35 63.900 65.364 -1.464 1 1 422 . 9 1 1 A 35 35 ILE CB C 35 37.300 37.601 -0.301 1 1 426 . 9 1 1 A 35 35 ILE N N 35 116.400 120.027 -3.627 1 1 427 . 9 1 1 A 36 36 TYR H H 36 6.790 7.029 -0.239 1 1 428 . 9 1 1 A 36 36 TYR HA H 36 3.350 3.780 -0.430 1 1 435 . 9 1 1 A 36 36 TYR CA C 36 62.200 60.638 1.562 1 1 436 . 9 1 1 A 36 36 TYR CB C 36 37.000 38.138 -1.138 1 1 439 . 9 1 1 A 36 36 TYR N N 36 115.800 120.196 -4.396 1 1 440 . 9 1 1 A 37 37 GLU H H 37 8.290 8.274 0.016 1 1 441 . 9 1 1 A 37 37 GLU HA H 37 4.120 3.901 0.219 1 1 446 . 9 1 1 A 37 37 GLU CA C 37 59.100 60.111 -1.011 1 1 447 . 9 1 1 A 37 37 GLU CB C 37 28.800 29.389 -0.589 1 1 449 . 9 1 1 A 37 37 GLU N N 37 115.600 119.114 -3.514 1 1 450 . 9 1 1 A 38 38 ARG H H 38 7.510 7.875 -0.365 1 1 451 . 9 1 1 A 38 38 ARG HA H 38 4.070 4.048 0.022 1 1 458 . 9 1 1 A 38 38 ARG CA C 38 58.500 58.899 -0.399 1 1 459 . 9 1 1 A 38 38 ARG CB C 38 29.600 29.962 -0.362 1 1 462 . 9 1 1 A 38 38 ARG N N 38 118.100 119.872 -1.772 1 1 463 . 9 1 1 A 39 39 LEU H H 39 8.150 8.104 0.046 1 1 464 . 9 1 1 A 39 39 LEU HA H 39 3.850 4.029 -0.179 1 1 474 . 9 1 1 A 39 39 LEU CA C 39 57.400 57.979 -0.579 1 1 475 . 9 1 1 A 39 39 LEU CB C 39 41.100 42.205 -1.105 1 1 479 . 9 1 1 A 39 39 LEU N N 39 120.800 118.842 1.958 1 1 480 . 9 1 1 A 40 40 TYR H H 40 8.730 8.374 0.356 1 1 481 . 9 1 1 A 40 40 TYR HA H 40 4.480 4.501 -0.021 1 1 488 . 9 1 1 A 40 40 TYR CA C 40 59.700 60.268 -0.568 1 1 489 . 9 1 1 A 40 40 TYR CB C 40 36.400 37.650 -1.250 1 1 492 . 9 1 1 A 40 40 TYR N N 40 117.900 118.918 -1.018 1 1 493 . 9 1 1 A 41 41 SER H H 41 8.350 8.365 -0.015 1 1 494 . 9 1 1 A 41 41 SER HA H 41 4.340 4.159 0.181 1 1 497 . 9 1 1 A 41 41 SER CA C 41 61.400 61.748 -0.348 1 1 498 . 9 1 1 A 41 41 SER CB C 41 62.600 62.840 -0.240 1 1 499 . 9 1 1 A 41 41 SER N N 41 115.500 115.910 -0.410 1 1 500 . 9 1 1 A 42 42 GLU H H 42 7.860 7.733 0.127 1 1 501 . 9 1 1 A 42 42 GLU HA H 42 4.070 3.935 0.135 1 1 506 . 9 1 1 A 42 42 GLU CA C 42 59.200 59.464 -0.264 1 1 507 . 9 1 1 A 42 42 GLU CB C 42 28.900 29.344 -0.444 1 1 509 . 9 1 1 A 42 42 GLU N N 42 123.300 121.279 2.021 1 1 510 . 9 1 1 A 43 43 PHE H H 43 8.440 8.755 -0.315 1 1 511 . 9 1 1 A 43 43 PHE HA H 43 4.150 4.115 0.035 1 1 519 . 9 1 1 A 43 43 PHE CA C 43 61.700 59.539 2.161 1 1 520 . 9 1 1 A 43 43 PHE CB C 43 37.700 37.710 -0.010 1 1 524 . 9 1 1 A 43 43 PHE N N 43 117.200 119.414 -2.214 1 1 525 . 9 1 1 A 44 44 GLY H H 44 8.360 8.182 0.178 1 1 526 . 9 1 1 A 44 44 GLY HA2 H 44 3.930 3.872 0.058 1 1 527 . 9 1 1 A 44 44 GLY HA3 H 44 3.930 3.877 0.053 1 1 528 . 9 1 1 A 44 44 GLY CA C 44 47.100 47.564 -0.464 1 1 529 . 9 1 1 A 44 44 GLY N N 44 107.400 107.629 -0.229 1 1 530 . 9 1 1 A 45 45 SER H H 45 8.150 8.170 -0.020 1 1 531 . 9 1 1 A 45 45 SER HA H 45 4.300 4.168 0.132 1 1 534 . 9 1 1 A 45 45 SER CA C 45 60.400 61.301 -0.901 1 1 535 . 9 1 1 A 45 45 SER CB C 45 63.000 62.989 0.011 1 1 536 . 9 1 1 A 45 45 SER N N 45 116.100 117.328 -1.228 1 1 537 . 9 1 1 A 46 46 LYS H H 46 8.330 8.234 0.096 1 1 538 . 9 1 1 A 46 46 LYS HA H 46 4.090 4.146 -0.056 1 1 547 . 9 1 1 A 46 46 LYS CA C 46 57.800 58.526 -0.726 1 1 548 . 9 1 1 A 46 46 LYS CB C 46 32.400 32.917 -0.517 1 1 552 . 9 1 1 A 46 46 LYS N N 46 119.300 119.107 0.193 1 1 553 . 9 1 1 A 47 47 HIS H H 47 7.020 7.647 -0.627 1 1 554 . 9 1 1 A 47 47 HIS HA H 47 4.870 4.595 0.275 1 1 558 . 9 1 1 A 47 47 HIS CA C 47 55.000 56.548 -1.548 1 1 559 . 9 1 1 A 47 47 HIS CB C 47 31.400 30.009 1.391 1 1 561 . 9 1 1 A 47 47 HIS N N 47 112.700 118.941 -6.241 1 1 562 . 9 1 1 A 48 48 ARG H H 48 7.470 7.929 -0.459 1 1 563 . 9 1 1 A 48 48 ARG HA H 48 4.220 3.891 0.329 1 1 570 . 9 1 1 A 48 48 ARG CA C 48 56.800 57.341 -0.541 1 1 571 . 9 1 1 A 48 48 ARG CB C 48 26.600 27.031 -0.431 1 1 574 . 9 1 1 A 48 48 ARG N N 48 115.600 117.542 -1.942 1 1 575 . 9 1 1 A 49 49 VAL H H 49 7.620 8.112 -0.492 1 1 576 . 9 1 1 A 49 49 VAL HA H 49 4.630 4.227 0.403 1 1 584 . 9 1 1 A 49 49 VAL CA C 49 58.500 59.280 -0.780 1 1 585 . 9 1 1 A 49 49 VAL CB C 49 33.800 32.471 1.329 1 1 588 . 9 1 1 A 49 49 VAL N N 49 119.500 120.108 -0.608 1 1 589 . 9 1 1 A 50 50 PRO HA H 50 4.530 4.863 -0.333 1 1 596 . 9 1 1 A 50 50 PRO CA C 50 61.700 62.764 -1.064 1 1 597 . 9 1 1 A 50 50 PRO CB C 50 32.300 31.906 0.394 1 1 600 . 9 1 1 A 51 51 ARG H H 51 8.200 8.433 -0.233 1 1 601 . 9 1 1 A 51 51 ARG HA H 51 3.750 3.737 0.013 1 1 608 . 9 1 1 A 51 51 ARG CA C 51 59.100 58.291 0.809 1 1 609 . 9 1 1 A 51 51 ARG CB C 51 29.200 29.431 -0.231 1 1 612 . 9 1 1 A 51 51 ARG N N 51 120.200 123.570 -3.370 1 1 613 . 9 1 1 A 52 52 SER H H 52 7.840 7.879 -0.039 1 1 614 . 9 1 1 A 52 52 SER HA H 52 4.170 4.133 0.037 1 1 617 . 9 1 1 A 52 52 SER CA C 52 59.400 60.974 -1.574 1 1 618 . 9 1 1 A 52 52 SER CB C 52 62.200 63.188 -0.988 1 1 619 . 9 1 1 A 52 52 SER N N 52 110.900 115.891 -4.991 1 1 620 . 9 1 1 A 53 53 LYS H H 53 7.930 7.590 0.340 1 1 621 . 9 1 1 A 53 53 LYS HA H 53 4.470 4.291 0.179 1 1 630 . 9 1 1 A 53 53 LYS CA C 53 55.100 56.483 -1.383 1 1 631 . 9 1 1 A 53 53 LYS CB C 53 32.500 32.827 -0.327 1 1 635 . 9 1 1 A 53 53 LYS N N 53 120.400 117.619 2.781 1 1 636 . 9 1 1 A 54 54 VAL H H 54 7.460 7.578 -0.118 1 1 637 . 9 1 1 A 54 54 VAL HA H 54 4.150 4.251 -0.101 1 1 645 . 9 1 1 A 54 54 VAL CA C 54 62.300 61.712 0.588 1 1 646 . 9 1 1 A 54 54 VAL CB C 54 33.100 32.670 0.430 1 1 649 . 9 1 1 A 54 54 VAL N N 54 120.300 120.119 0.181 1 1 650 . 9 1 1 A 55 55 LYS H H 55 9.260 9.319 -0.059 1 1 651 . 9 1 1 A 55 55 LYS HA H 55 4.760 5.293 -0.533 1 1 660 . 9 1 1 A 55 55 LYS CA C 55 54.000 54.776 -0.776 1 1 661 . 9 1 1 A 55 55 LYS CB C 55 33.600 36.223 -2.623 1 1 665 . 9 1 1 A 55 55 LYS N N 55 128.300 128.047 0.253 1 1 666 . 9 1 1 A 56 56 ILE H H 56 8.910 9.069 -0.159 1 1 667 . 9 1 1 A 56 56 ILE HA H 56 3.840 4.435 -0.595 1 1 677 . 9 1 1 A 56 56 ILE CA C 56 63.100 60.533 2.567 1 1 678 . 9 1 1 A 56 56 ILE CB C 56 37.900 38.966 -1.066 1 1 682 . 9 1 1 A 56 56 ILE N N 56 127.100 127.301 -0.201 1 1 683 . 9 1 1 A 57 57 GLU H H 57 9.080 8.925 0.155 1 1 684 . 9 1 1 A 57 57 GLU HA H 57 4.480 4.516 -0.036 1 1 689 . 9 1 1 A 57 57 GLU CA C 57 57.100 58.098 -0.998 1 1 690 . 9 1 1 A 57 57 GLU CB C 57 31.600 30.683 0.917 1 1 692 . 9 1 1 A 57 57 GLU N N 57 126.800 126.651 0.149 1 1 693 . 9 1 1 A 58 58 GLU H H 58 8.090 8.194 -0.104 1 1 694 . 9 1 1 A 58 58 GLU HA H 58 4.650 4.946 -0.296 1 1 699 . 9 1 1 A 58 58 GLU CA C 58 55.900 55.000 0.900 1 1 700 . 9 1 1 A 58 58 GLU CB C 58 33.700 33.153 0.547 1 1 702 . 9 1 1 A 58 58 GLU N N 58 118.200 117.949 0.251 1 1 703 . 9 1 1 A 59 59 ILE H H 59 8.530 8.906 -0.376 1 1 704 . 9 1 1 A 59 59 ILE HA H 59 4.670 4.701 -0.031 1 1 714 . 9 1 1 A 59 59 ILE CA C 59 61.100 60.534 0.566 1 1 715 . 9 1 1 A 59 59 ILE CB C 59 41.000 39.976 1.024 1 1 719 . 9 1 1 A 59 59 ILE N N 59 122.900 125.467 -2.567 1 1 720 . 9 1 1 A 60 60 GLU H H 60 8.900 9.162 -0.262 1 1 721 . 9 1 1 A 60 60 GLU HA H 60 4.850 4.909 -0.059 1 1 726 . 9 1 1 A 60 60 GLU CA C 60 54.100 55.554 -1.454 1 1 727 . 9 1 1 A 60 60 GLU CB C 60 33.500 31.224 2.276 1 1 729 . 9 1 1 A 60 60 GLU N N 60 126.500 129.071 -2.571 1 1 730 . 9 1 1 A 61 61 GLU H H 61 8.970 8.830 0.140 1 1 731 . 9 1 1 A 61 61 GLU HA H 61 4.460 4.787 -0.327 1 1 736 . 9 1 1 A 61 61 GLU CA C 61 56.000 54.830 1.170 1 1 737 . 9 1 1 A 61 61 GLU CB C 61 29.300 31.100 -1.800 1 1 739 . 9 1 1 A 61 61 GLU N N 61 127.000 126.395 0.605 1 1 740 . 9 1 1 A 62 62 ILE H H 62 8.450 9.023 -0.573 1 1 741 . 9 1 1 A 62 62 ILE HA H 62 4.680 4.979 -0.299 1 1 751 . 9 1 1 A 62 62 ILE CA C 62 59.000 59.205 -0.205 1 1 752 . 9 1 1 A 62 62 ILE CB C 62 40.700 41.065 -0.365 1 1 756 . 9 1 1 A 62 62 ILE N N 62 121.200 123.074 -1.874 1 1 757 . 9 1 1 A 63 63 SER H H 63 8.450 8.620 -0.170 1 1 758 . 9 1 1 A 63 63 SER HA H 63 4.790 4.623 0.167 1 1 761 . 9 1 1 A 63 63 SER CA C 63 55.900 57.018 -1.118 1 1 762 . 9 1 1 A 63 63 SER CB C 63 63.400 62.864 0.536 1 1 763 . 9 1 1 A 63 63 SER N N 63 117.300 119.047 -1.747 1 1 764 . 9 1 1 A 64 64 PRO HA H 64 4.030 4.250 -0.220 1 1 771 . 9 1 1 A 64 64 PRO CA C 64 65.100 65.688 -0.588 1 1 772 . 9 1 1 A 64 64 PRO CB C 64 31.600 31.882 -0.282 1 1 775 . 9 1 1 A 65 65 GLU H H 65 8.500 9.128 -0.628 1 1 776 . 9 1 1 A 65 65 GLU HA H 65 4.050 4.076 -0.026 1 1 781 . 9 1 1 A 65 65 GLU CA C 65 58.200 59.218 -1.018 1 1 782 . 9 1 1 A 65 65 GLU CB C 65 28.900 28.551 0.349 1 1 784 . 9 1 1 A 65 65 GLU N N 65 114.800 116.341 -1.541 1 1 785 . 9 1 1 A 66 66 GLU H H 66 7.860 7.647 0.213 1 1 786 . 9 1 1 A 66 66 GLU HA H 66 4.220 4.328 -0.108 1 1 791 . 9 1 1 A 66 66 GLU CA C 66 55.800 57.511 -1.711 1 1 792 . 9 1 1 A 66 66 GLU CB C 66 31.100 30.185 0.915 1 1 794 . 9 1 1 A 66 66 GLU N N 66 118.200 117.784 0.416 1 1 795 . 9 1 1 A 67 67 VAL H H 67 7.030 7.039 -0.009 1 1 796 . 9 1 1 A 67 67 VAL HA H 67 3.600 3.966 -0.366 1 1 804 . 9 1 1 A 67 67 VAL CA C 67 63.100 63.411 -0.311 1 1 805 . 9 1 1 A 67 67 VAL CB C 67 32.400 31.760 0.640 1 1 808 . 9 1 1 A 67 67 VAL N N 67 120.700 120.772 -0.072 1 1 809 . 9 1 1 A 68 68 GLN H H 68 10.280 8.895 1.385 1 1 810 . 9 1 1 A 68 68 GLN HA H 68 4.330 4.150 0.180 1 1 817 . 9 1 1 A 68 68 GLN CA C 68 55.500 58.380 -2.880 1 1 818 . 9 1 1 A 68 68 GLN CB C 68 30.600 28.792 1.808 1 1 820 . 9 1 1 A 68 68 GLN N N 68 127.700 127.056 0.644 1 1 822 . 9 1 1 A 69 69 ASP H H 69 8.860 7.647 1.213 1 1 823 . 9 1 1 A 69 69 ASP HA H 69 4.760 4.663 0.097 1 1 826 . 9 1 1 A 69 69 ASP CA C 69 52.100 52.162 -0.062 1 1 827 . 9 1 1 A 69 69 ASP CB C 69 42.000 42.241 -0.241 1 1 828 . 9 1 1 A 69 69 ASP N N 69 125.600 118.777 6.823 1 1 829 . 9 1 1 A 70 70 PRO HA H 70 4.170 4.352 -0.182 1 1 836 . 9 1 1 A 70 70 PRO CA C 70 64.600 65.153 -0.553 1 1 837 . 9 1 1 A 70 70 PRO CB C 70 32.200 32.071 0.129 1 1 840 . 9 1 1 A 71 71 VAL H H 71 8.250 6.881 1.369 1 1 841 . 9 1 1 A 71 71 VAL HA H 71 3.740 3.740 0.000 1 1 849 . 9 1 1 A 71 71 VAL CA C 71 65.400 65.824 -0.424 1 1 850 . 9 1 1 A 71 71 VAL CB C 71 31.300 31.676 -0.376 1 1 853 . 9 1 1 A 71 71 VAL N N 71 120.900 116.285 4.615 1 1 854 . 9 1 1 A 72 72 VAL H H 72 7.490 8.121 -0.631 1 1 855 . 9 1 1 A 72 72 VAL HA H 72 3.660 3.502 0.158 1 1 863 . 9 1 1 A 72 72 VAL CA C 72 65.100 66.694 -1.594 1 1 864 . 9 1 1 A 72 72 VAL CB C 72 31.400 31.264 0.136 1 1 867 . 9 1 1 A 72 72 VAL N N 72 122.000 119.768 2.232 1 1 868 . 9 1 1 A 73 73 LYS H H 73 8.440 7.807 0.633 1 1 869 . 9 1 1 A 73 73 LYS HA H 73 3.730 3.938 -0.208 1 1 878 . 9 1 1 A 73 73 LYS CA C 73 59.200 59.168 0.032 1 1 879 . 9 1 1 A 73 73 LYS CB C 73 32.600 32.184 0.416 1 1 883 . 9 1 1 A 73 73 LYS N N 73 120.600 120.308 0.292 1 1 884 . 9 1 1 A 74 74 ALA H H 74 7.460 7.760 -0.300 1 1 885 . 9 1 1 A 74 74 ALA HA H 74 4.120 4.301 -0.181 1 1 889 . 9 1 1 A 74 74 ALA CA C 74 53.900 54.378 -0.478 1 1 890 . 9 1 1 A 74 74 ALA CB C 74 17.900 18.724 -0.824 1 1 891 . 9 1 1 A 74 74 ALA N N 74 119.000 121.565 -2.565 1 1 892 . 9 1 1 A 75 75 LEU H H 75 7.600 8.445 -0.845 1 1 893 . 9 1 1 A 75 75 LEU HA H 75 4.130 4.056 0.074 1 1 903 . 9 1 1 A 75 75 LEU CA C 75 57.200 57.649 -0.449 1 1 904 . 9 1 1 A 75 75 LEU CB C 75 41.900 41.670 0.230 1 1 908 . 9 1 1 A 75 75 LEU N N 75 119.700 120.743 -1.043 1 1 909 . 9 1 1 A 76 76 VAL H H 76 8.120 7.973 0.147 1 1 910 . 9 1 1 A 76 76 VAL HA H 76 3.830 3.699 0.131 1 1 918 . 9 1 1 A 76 76 VAL CA C 76 64.200 66.194 -1.994 1 1 919 . 9 1 1 A 76 76 VAL CB C 76 31.600 31.831 -0.231 1 1 922 . 9 1 1 A 76 76 VAL N N 76 116.600 118.889 -2.289 1 1 923 . 9 1 1 A 77 77 GLN H H 77 7.950 7.626 0.324 1 1 924 . 9 1 1 A 77 77 GLN HA H 77 4.140 3.878 0.262 1 1 931 . 9 1 1 A 77 77 GLN CA C 77 57.400 58.591 -1.191 1 1 932 . 9 1 1 A 77 77 GLN CB C 77 28.500 28.328 0.172 1 1 934 . 9 1 1 A 77 77 GLN N N 77 119.700 118.196 1.504 1 1 936 . 9 1 1 A 78 78 ARG H H 78 7.880 7.794 0.086 1 1 937 . 9 1 1 A 78 78 ARG HA H 78 4.200 4.130 0.070 1 1 944 . 9 1 1 A 78 78 ARG CA C 78 57.200 58.876 -1.676 1 1 945 . 9 1 1 A 78 78 ARG CB C 78 30.100 29.867 0.233 1 1 948 . 9 1 1 A 78 78 ARG N N 78 119.700 118.466 1.234 1 1 949 . 9 1 1 A 79 79 LEU H H 79 8.060 7.371 0.689 1 1 950 . 9 1 1 A 79 79 LEU HA H 79 4.210 4.206 0.004 1 1 960 . 9 1 1 A 79 79 LEU CA C 79 55.700 57.274 -1.574 1 1 961 . 9 1 1 A 79 79 LEU CB C 79 41.900 41.355 0.545 1 1 965 . 9 1 1 A 79 79 LEU N N 79 121.100 117.185 3.915 1 1 966 . 9 1 1 A 80 80 GLU H H 80 8.120 7.850 0.270 1 1 967 . 9 1 1 A 80 80 GLU HA H 80 4.160 4.335 -0.175 1 1 972 . 9 1 1 A 80 80 GLU CA C 80 56.700 58.233 -1.533 1 1 973 . 9 1 1 A 80 80 GLU CB C 80 29.900 30.383 -0.483 1 1 975 . 9 1 1 A 80 80 GLU N N 80 119.500 117.973 1.527 1 1 976 . 9 1 1 A 81 81 HIS H H 81 8.080 7.902 0.178 1 1 1 . 10 1 1 A 3 3 MET H H 3 8.510 9.201 -0.691 1 1 2 . 10 1 1 A 3 3 MET HA H 3 4.470 5.260 -0.790 1 1 7 . 10 1 1 A 3 3 MET CA C 3 55.200 54.137 1.063 1 1 8 . 10 1 1 A 3 3 MET CB C 3 33.400 34.076 -0.676 1 1 10 . 10 1 1 A 3 3 MET N N 3 122.300 119.740 2.560 1 1 11 . 10 1 1 A 4 4 LYS H H 4 8.510 8.621 -0.111 1 1 12 . 10 1 1 A 4 4 LYS HA H 4 4.330 4.629 -0.299 1 1 21 . 10 1 1 A 4 4 LYS CA C 4 56.000 55.422 0.578 1 1 22 . 10 1 1 A 4 4 LYS CB C 4 32.800 35.668 -2.868 1 1 26 . 10 1 1 A 4 4 LYS N N 4 123.000 125.130 -2.130 1 1 27 . 10 1 1 A 5 5 THR H H 5 7.980 8.719 -0.739 1 1 28 . 10 1 1 A 5 5 THR HA H 5 4.170 4.315 -0.145 1 1 33 . 10 1 1 A 5 5 THR CA C 5 62.100 63.252 -1.152 1 1 34 . 10 1 1 A 5 5 THR CB C 5 69.300 69.419 -0.119 1 1 36 . 10 1 1 A 5 5 THR N N 5 115.200 121.339 -6.139 1 1 37 . 10 1 1 A 6 6 LYS H H 6 8.280 8.876 -0.596 1 1 38 . 10 1 1 A 6 6 LYS HA H 6 4.380 4.648 -0.268 1 1 47 . 10 1 1 A 6 6 LYS CA C 6 55.200 54.071 1.129 1 1 48 . 10 1 1 A 6 6 LYS CB C 6 35.800 34.866 0.934 1 1 52 . 10 1 1 A 6 6 LYS N N 6 124.200 126.635 -2.435 1 1 53 . 10 1 1 A 7 7 ILE H H 7 8.280 8.536 -0.256 1 1 54 . 10 1 1 A 7 7 ILE HA H 7 4.490 4.569 -0.079 1 1 64 . 10 1 1 A 7 7 ILE CA C 7 59.700 60.142 -0.442 1 1 65 . 10 1 1 A 7 7 ILE CB C 7 38.500 37.622 0.878 1 1 69 . 10 1 1 A 7 7 ILE N N 7 120.100 123.505 -3.405 1 1 70 . 10 1 1 A 8 8 PHE H H 8 8.940 9.261 -0.321 1 1 71 . 10 1 1 A 8 8 PHE HA H 8 5.280 5.248 0.032 1 1 79 . 10 1 1 A 8 8 PHE CA C 8 55.800 57.110 -1.310 1 1 80 . 10 1 1 A 8 8 PHE CB C 8 42.600 40.651 1.949 1 1 84 . 10 1 1 A 8 8 PHE N N 8 122.300 126.874 -4.574 1 1 85 . 10 1 1 A 9 9 ARG H H 9 9.590 8.534 1.056 1 1 86 . 10 1 1 A 9 9 ARG HA H 9 5.080 4.648 0.432 1 1 93 . 10 1 1 A 9 9 ARG CA C 9 54.900 55.700 -0.800 1 1 94 . 10 1 1 A 9 9 ARG CB C 9 32.700 30.731 1.969 1 1 97 . 10 1 1 A 9 9 ARG N N 9 122.700 124.876 -2.176 1 1 98 . 10 1 1 A 10 10 VAL H H 10 9.660 8.914 0.746 1 1 99 . 10 1 1 A 10 10 VAL HA H 10 5.010 4.436 0.574 1 1 107 . 10 1 1 A 10 10 VAL CA C 10 60.000 62.387 -2.387 1 1 108 . 10 1 1 A 10 10 VAL CB C 10 34.100 32.494 1.606 1 1 111 . 10 1 1 A 10 10 VAL N N 10 129.100 126.867 2.233 1 1 112 . 10 1 1 A 11 11 LYS H H 11 8.930 8.932 -0.002 1 1 113 . 10 1 1 A 11 11 LYS HA H 11 5.040 5.214 -0.174 1 1 122 . 10 1 1 A 11 11 LYS CA C 11 53.600 54.728 -1.128 1 1 123 . 10 1 1 A 11 11 LYS CB C 11 36.300 36.203 0.097 1 1 127 . 10 1 1 A 11 11 LYS N N 11 124.500 127.345 -2.845 1 1 128 . 10 1 1 A 12 12 GLY H H 12 7.130 7.624 -0.494 1 1 129 . 10 1 1 A 12 12 GLY HA2 H 12 3.820 3.854 -0.034 1 1 130 . 10 1 1 A 12 12 GLY HA3 H 12 4.270 4.068 0.202 1 1 131 . 10 1 1 A 12 12 GLY CA C 12 45.900 45.483 0.417 1 1 132 . 10 1 1 A 12 12 GLY N N 12 108.500 112.593 -4.093 1 1 133 . 10 1 1 A 13 13 LYS H H 13 9.070 8.743 0.327 1 1 134 . 10 1 1 A 13 13 LYS HA H 13 5.520 5.478 0.042 1 1 143 . 10 1 1 A 13 13 LYS CA C 13 54.300 54.744 -0.444 1 1 144 . 10 1 1 A 13 13 LYS CB C 13 38.300 36.296 2.004 1 1 148 . 10 1 1 A 13 13 LYS N N 13 121.300 120.741 0.559 1 1 149 . 10 1 1 A 14 14 PHE H H 14 9.370 9.049 0.321 1 1 150 . 10 1 1 A 14 14 PHE HA H 14 5.610 5.548 0.062 1 1 158 . 10 1 1 A 14 14 PHE CA C 14 54.600 55.093 -0.493 1 1 159 . 10 1 1 A 14 14 PHE CB C 14 42.000 41.863 0.137 1 1 163 . 10 1 1 A 14 14 PHE N N 14 118.100 119.763 -1.663 1 1 164 . 10 1 1 A 15 15 LEU H H 15 8.110 8.651 -0.541 1 1 165 . 10 1 1 A 15 15 LEU HA H 15 4.540 4.595 -0.055 1 1 175 . 10 1 1 A 15 15 LEU CA C 15 54.400 54.454 -0.054 1 1 176 . 10 1 1 A 15 15 LEU CB C 15 43.200 42.667 0.533 1 1 180 . 10 1 1 A 15 15 LEU N N 15 123.800 123.932 -0.132 1 1 181 . 10 1 1 A 16 16 MET H H 16 8.440 8.984 -0.544 1 1 182 . 10 1 1 A 16 16 MET HA H 16 4.640 4.979 -0.339 1 1 190 . 10 1 1 A 16 16 MET CA C 16 53.800 53.715 0.085 1 1 191 . 10 1 1 A 16 16 MET CB C 16 33.300 34.433 -1.133 1 1 194 . 10 1 1 A 16 16 MET N N 16 126.800 127.010 -0.210 1 1 195 . 10 1 1 A 17 17 GLY H H 17 8.840 9.202 -0.362 1 1 196 . 10 1 1 A 17 17 GLY HA2 H 17 4.040 3.877 0.163 1 1 197 . 10 1 1 A 17 17 GLY HA3 H 17 3.640 3.881 -0.241 1 1 198 . 10 1 1 A 17 17 GLY CA C 17 47.200 46.587 0.613 1 1 199 . 10 1 1 A 17 17 GLY N N 17 116.800 114.081 2.719 1 1 200 . 10 1 1 A 18 18 ASP H H 18 8.590 8.525 0.065 1 1 201 . 10 1 1 A 18 18 ASP HA H 18 4.570 4.220 0.350 1 1 204 . 10 1 1 A 18 18 ASP CA C 18 53.600 55.763 -2.163 1 1 205 . 10 1 1 A 18 18 ASP CB C 18 40.800 39.425 1.375 1 1 206 . 10 1 1 A 18 18 ASP N N 18 124.100 112.489 11.611 1 1 207 . 10 1 1 A 19 19 LYS H H 19 7.700 7.393 0.307 1 1 208 . 10 1 1 A 19 19 LYS HA H 19 4.520 4.760 -0.240 1 1 217 . 10 1 1 A 19 19 LYS CA C 19 54.600 54.405 0.195 1 1 218 . 10 1 1 A 19 19 LYS CB C 19 34.800 35.058 -0.258 1 1 222 . 10 1 1 A 19 19 LYS N N 19 119.900 118.484 1.416 1 1 223 . 10 1 1 A 20 20 LEU H H 20 8.490 8.907 -0.417 1 1 224 . 10 1 1 A 20 20 LEU HA H 20 4.520 4.864 -0.344 1 1 234 . 10 1 1 A 20 20 LEU CA C 20 54.300 54.009 0.291 1 1 235 . 10 1 1 A 20 20 LEU CB C 20 42.300 42.119 0.181 1 1 239 . 10 1 1 A 20 20 LEU N N 20 125.400 124.055 1.345 1 1 240 . 10 1 1 A 21 21 GLN H H 21 9.000 8.290 0.710 1 1 241 . 10 1 1 A 21 21 GLN HA H 21 4.870 4.598 0.272 1 1 248 . 10 1 1 A 21 21 GLN CA C 21 51.300 52.426 -1.126 1 1 249 . 10 1 1 A 21 21 GLN CB C 21 30.600 28.811 1.789 1 1 251 . 10 1 1 A 21 21 GLN N N 21 125.900 124.000 1.900 1 1 253 . 10 1 1 A 22 22 PRO HA H 22 5.160 5.233 -0.073 1 1 260 . 10 1 1 A 22 22 PRO CA C 22 61.900 62.519 -0.619 1 1 261 . 10 1 1 A 22 22 PRO CB C 22 32.600 32.851 -0.251 1 1 264 . 10 1 1 A 23 23 PHE H H 23 8.310 9.080 -0.770 1 1 265 . 10 1 1 A 23 23 PHE HA H 23 5.200 5.405 -0.205 1 1 273 . 10 1 1 A 23 23 PHE CA C 23 56.900 55.855 1.045 1 1 274 . 10 1 1 A 23 23 PHE CB C 23 42.900 42.196 0.704 1 1 278 . 10 1 1 A 23 23 PHE N N 23 116.600 118.997 -2.397 1 1 279 . 10 1 1 A 24 24 THR H H 24 8.470 9.103 -0.633 1 1 280 . 10 1 1 A 24 24 THR HA H 24 5.150 5.607 -0.457 1 1 285 . 10 1 1 A 24 24 THR CA C 24 61.700 61.825 -0.125 1 1 286 . 10 1 1 A 24 24 THR CB C 24 71.200 71.145 0.055 1 1 288 . 10 1 1 A 24 24 THR N N 24 117.200 114.514 2.686 1 1 289 . 10 1 1 A 25 25 LYS H H 25 9.660 9.057 0.603 1 1 290 . 10 1 1 A 25 25 LYS HA H 25 4.920 4.894 0.026 1 1 299 . 10 1 1 A 25 25 LYS CA C 25 53.800 55.555 -1.755 1 1 300 . 10 1 1 A 25 25 LYS CB C 25 36.900 33.920 2.980 1 1 304 . 10 1 1 A 25 25 LYS N N 25 127.300 126.658 0.642 1 1 305 . 10 1 1 A 26 26 GLU H H 26 8.830 9.029 -0.199 1 1 306 . 10 1 1 A 26 26 GLU HA H 26 5.550 4.760 0.790 1 1 311 . 10 1 1 A 26 26 GLU CA C 26 54.200 56.186 -1.986 1 1 312 . 10 1 1 A 26 26 GLU CB C 26 31.600 30.510 1.090 1 1 314 . 10 1 1 A 26 26 GLU N N 26 124.200 124.479 -0.279 1 1 315 . 10 1 1 A 27 27 LEU H H 27 9.080 8.747 0.333 1 1 316 . 10 1 1 A 27 27 LEU HA H 27 4.670 5.153 -0.483 1 1 326 . 10 1 1 A 27 27 LEU CA C 27 54.500 53.073 1.427 1 1 327 . 10 1 1 A 27 27 LEU CB C 27 45.100 46.118 -1.018 1 1 331 . 10 1 1 A 27 27 LEU N N 27 119.900 120.482 -0.582 1 1 332 . 10 1 1 A 28 28 ASN H H 28 8.580 8.892 -0.312 1 1 333 . 10 1 1 A 28 28 ASN HA H 28 5.590 5.430 0.160 1 1 338 . 10 1 1 A 28 28 ASN CA C 28 51.800 52.218 -0.418 1 1 339 . 10 1 1 A 28 28 ASN CB C 28 39.800 40.077 -0.277 1 1 340 . 10 1 1 A 28 28 ASN N N 28 118.300 117.625 0.675 1 1 342 . 10 1 1 A 29 29 ALA H H 29 8.860 8.935 -0.075 1 1 343 . 10 1 1 A 29 29 ALA HA H 29 4.540 4.746 -0.206 1 1 347 . 10 1 1 A 29 29 ALA CA C 29 51.700 51.472 0.228 1 1 348 . 10 1 1 A 29 29 ALA CB C 29 21.700 23.041 -1.341 1 1 349 . 10 1 1 A 29 29 ALA N N 29 123.700 121.838 1.862 1 1 350 . 10 1 1 A 30 30 ILE H H 30 8.790 8.514 0.276 1 1 351 . 10 1 1 A 30 30 ILE HA H 30 4.220 4.203 0.017 1 1 361 . 10 1 1 A 30 30 ILE CA C 30 62.700 62.808 -0.108 1 1 362 . 10 1 1 A 30 30 ILE CB C 30 38.200 38.543 -0.343 1 1 366 . 10 1 1 A 30 30 ILE N N 30 118.700 118.762 -0.062 1 1 367 . 10 1 1 A 31 31 ARG H H 31 7.570 7.659 -0.089 1 1 368 . 10 1 1 A 31 31 ARG HA H 31 4.710 4.335 0.375 1 1 375 . 10 1 1 A 31 31 ARG CA C 31 54.000 54.535 -0.535 1 1 376 . 10 1 1 A 31 31 ARG CB C 31 32.700 31.223 1.477 1 1 379 . 10 1 1 A 31 31 ARG N N 31 114.200 116.901 -2.701 1 1 380 . 10 1 1 A 32 32 GLU H H 32 9.230 8.787 0.443 1 1 381 . 10 1 1 A 32 32 GLU HA H 32 2.910 3.417 -0.507 1 1 386 . 10 1 1 A 32 32 GLU CA C 32 59.600 59.236 0.364 1 1 387 . 10 1 1 A 32 32 GLU CB C 32 29.200 29.150 0.050 1 1 389 . 10 1 1 A 32 32 GLU N N 32 123.600 118.988 4.612 1 1 390 . 10 1 1 A 33 33 GLU H H 33 9.420 8.217 1.203 1 1 391 . 10 1 1 A 33 33 GLU HA H 33 4.040 4.089 -0.049 1 1 396 . 10 1 1 A 33 33 GLU CA C 33 59.600 59.234 0.366 1 1 397 . 10 1 1 A 33 33 GLU CB C 33 28.800 29.246 -0.446 1 1 399 . 10 1 1 A 33 33 GLU N N 33 115.500 120.503 -5.003 1 1 400 . 10 1 1 A 34 34 GLU H H 34 7.410 8.284 -0.874 1 1 401 . 10 1 1 A 34 34 GLU HA H 34 4.200 3.961 0.239 1 1 406 . 10 1 1 A 34 34 GLU CA C 34 57.200 59.203 -2.003 1 1 407 . 10 1 1 A 34 34 GLU CB C 34 30.700 29.283 1.417 1 1 409 . 10 1 1 A 34 34 GLU N N 34 116.100 119.778 -3.678 1 1 410 . 10 1 1 A 35 35 ILE H H 35 7.600 7.490 0.110 1 1 411 . 10 1 1 A 35 35 ILE HA H 35 3.300 3.485 -0.185 1 1 421 . 10 1 1 A 35 35 ILE CA C 35 63.900 65.426 -1.526 1 1 422 . 10 1 1 A 35 35 ILE CB C 35 37.300 37.746 -0.446 1 1 426 . 10 1 1 A 35 35 ILE N N 35 116.400 120.608 -4.208 1 1 427 . 10 1 1 A 36 36 TYR H H 36 6.790 7.841 -1.051 1 1 428 . 10 1 1 A 36 36 TYR HA H 36 3.350 3.740 -0.390 1 1 435 . 10 1 1 A 36 36 TYR CA C 36 62.200 60.805 1.395 1 1 436 . 10 1 1 A 36 36 TYR CB C 36 37.000 38.154 -1.154 1 1 439 . 10 1 1 A 36 36 TYR N N 36 115.800 119.621 -3.821 1 1 440 . 10 1 1 A 37 37 GLU H H 37 8.290 8.199 0.091 1 1 441 . 10 1 1 A 37 37 GLU HA H 37 4.120 3.984 0.136 1 1 446 . 10 1 1 A 37 37 GLU CA C 37 59.100 60.150 -1.050 1 1 447 . 10 1 1 A 37 37 GLU CB C 37 28.800 29.230 -0.430 1 1 449 . 10 1 1 A 37 37 GLU N N 37 115.600 119.060 -3.460 1 1 450 . 10 1 1 A 38 38 ARG H H 38 7.510 7.656 -0.146 1 1 451 . 10 1 1 A 38 38 ARG HA H 38 4.070 4.083 -0.013 1 1 458 . 10 1 1 A 38 38 ARG CA C 38 58.500 59.195 -0.695 1 1 459 . 10 1 1 A 38 38 ARG CB C 38 29.600 30.365 -0.765 1 1 462 . 10 1 1 A 38 38 ARG N N 38 118.100 119.873 -1.773 1 1 463 . 10 1 1 A 39 39 LEU H H 39 8.150 8.386 -0.236 1 1 464 . 10 1 1 A 39 39 LEU HA H 39 3.850 3.979 -0.129 1 1 474 . 10 1 1 A 39 39 LEU CA C 39 57.400 58.050 -0.650 1 1 475 . 10 1 1 A 39 39 LEU CB C 39 41.100 41.575 -0.475 1 1 479 . 10 1 1 A 39 39 LEU N N 39 120.800 119.750 1.050 1 1 480 . 10 1 1 A 40 40 TYR H H 40 8.730 8.335 0.395 1 1 481 . 10 1 1 A 40 40 TYR HA H 40 4.480 4.575 -0.095 1 1 488 . 10 1 1 A 40 40 TYR CA C 40 59.700 60.112 -0.412 1 1 489 . 10 1 1 A 40 40 TYR CB C 40 36.400 37.612 -1.212 1 1 492 . 10 1 1 A 40 40 TYR N N 40 117.900 119.046 -1.146 1 1 493 . 10 1 1 A 41 41 SER H H 41 8.350 8.179 0.171 1 1 494 . 10 1 1 A 41 41 SER HA H 41 4.340 4.319 0.021 1 1 497 . 10 1 1 A 41 41 SER CA C 41 61.400 61.403 -0.003 1 1 498 . 10 1 1 A 41 41 SER CB C 41 62.600 63.041 -0.441 1 1 499 . 10 1 1 A 41 41 SER N N 41 115.500 116.554 -1.054 1 1 500 . 10 1 1 A 42 42 GLU H H 42 7.860 8.336 -0.476 1 1 501 . 10 1 1 A 42 42 GLU HA H 42 4.070 3.919 0.151 1 1 506 . 10 1 1 A 42 42 GLU CA C 42 59.200 59.386 -0.186 1 1 507 . 10 1 1 A 42 42 GLU CB C 42 28.900 29.190 -0.290 1 1 509 . 10 1 1 A 42 42 GLU N N 42 123.300 121.901 1.399 1 1 510 . 10 1 1 A 43 43 PHE H H 43 8.440 8.747 -0.307 1 1 511 . 10 1 1 A 43 43 PHE HA H 43 4.150 4.477 -0.327 1 1 519 . 10 1 1 A 43 43 PHE CA C 43 61.700 58.390 3.310 1 1 520 . 10 1 1 A 43 43 PHE CB C 43 37.700 37.129 0.571 1 1 524 . 10 1 1 A 43 43 PHE N N 43 117.200 119.231 -2.031 1 1 525 . 10 1 1 A 44 44 GLY H H 44 8.360 8.704 -0.344 1 1 526 . 10 1 1 A 44 44 GLY HA2 H 44 3.930 4.025 -0.095 1 1 527 . 10 1 1 A 44 44 GLY HA3 H 44 3.930 4.032 -0.102 1 1 528 . 10 1 1 A 44 44 GLY CA C 44 47.100 46.602 0.498 1 1 529 . 10 1 1 A 44 44 GLY N N 44 107.400 108.183 -0.783 1 1 530 . 10 1 1 A 45 45 SER H H 45 8.150 7.871 0.279 1 1 531 . 10 1 1 A 45 45 SER HA H 45 4.300 4.476 -0.176 1 1 534 . 10 1 1 A 45 45 SER CA C 45 60.400 60.301 0.099 1 1 535 . 10 1 1 A 45 45 SER CB C 45 63.000 63.934 -0.934 1 1 536 . 10 1 1 A 45 45 SER N N 45 116.100 117.105 -1.005 1 1 537 . 10 1 1 A 46 46 LYS H H 46 8.330 8.393 -0.063 1 1 538 . 10 1 1 A 46 46 LYS HA H 46 4.090 4.083 0.007 1 1 547 . 10 1 1 A 46 46 LYS CA C 46 57.800 58.231 -0.431 1 1 548 . 10 1 1 A 46 46 LYS CB C 46 32.400 31.444 0.956 1 1 552 . 10 1 1 A 46 46 LYS N N 46 119.300 119.478 -0.178 1 1 553 . 10 1 1 A 47 47 HIS H H 47 7.020 7.457 -0.437 1 1 554 . 10 1 1 A 47 47 HIS HA H 47 4.870 4.668 0.202 1 1 558 . 10 1 1 A 47 47 HIS CA C 47 55.000 55.761 -0.761 1 1 559 . 10 1 1 A 47 47 HIS CB C 47 31.400 31.195 0.205 1 1 561 . 10 1 1 A 47 47 HIS N N 47 112.700 116.188 -3.488 1 1 562 . 10 1 1 A 48 48 ARG H H 48 7.470 7.730 -0.260 1 1 563 . 10 1 1 A 48 48 ARG HA H 48 4.220 4.310 -0.090 1 1 570 . 10 1 1 A 48 48 ARG CA C 48 56.800 57.123 -0.323 1 1 571 . 10 1 1 A 48 48 ARG CB C 48 26.600 27.258 -0.658 1 1 574 . 10 1 1 A 48 48 ARG N N 48 115.600 116.191 -0.591 1 1 575 . 10 1 1 A 49 49 VAL H H 49 7.620 8.074 -0.454 1 1 576 . 10 1 1 A 49 49 VAL HA H 49 4.630 4.241 0.389 1 1 584 . 10 1 1 A 49 49 VAL CA C 49 58.500 59.271 -0.771 1 1 585 . 10 1 1 A 49 49 VAL CB C 49 33.800 32.346 1.454 1 1 588 . 10 1 1 A 49 49 VAL N N 49 119.500 120.147 -0.647 1 1 589 . 10 1 1 A 50 50 PRO HA H 50 4.530 4.517 0.013 1 1 596 . 10 1 1 A 50 50 PRO CA C 50 61.700 63.184 -1.484 1 1 597 . 10 1 1 A 50 50 PRO CB C 50 32.300 32.581 -0.281 1 1 600 . 10 1 1 A 51 51 ARG H H 51 8.200 8.433 -0.233 1 1 601 . 10 1 1 A 51 51 ARG HA H 51 3.750 3.730 0.020 1 1 608 . 10 1 1 A 51 51 ARG CA C 51 59.100 58.449 0.651 1 1 609 . 10 1 1 A 51 51 ARG CB C 51 29.200 29.324 -0.124 1 1 612 . 10 1 1 A 51 51 ARG N N 51 120.200 123.220 -3.020 1 1 613 . 10 1 1 A 52 52 SER H H 52 7.840 7.860 -0.020 1 1 614 . 10 1 1 A 52 52 SER HA H 52 4.170 4.172 -0.002 1 1 617 . 10 1 1 A 52 52 SER CA C 52 59.400 59.895 -0.495 1 1 618 . 10 1 1 A 52 52 SER CB C 52 62.200 63.031 -0.831 1 1 619 . 10 1 1 A 52 52 SER N N 52 110.900 114.751 -3.851 1 1 620 . 10 1 1 A 53 53 LYS H H 53 7.930 7.803 0.127 1 1 621 . 10 1 1 A 53 53 LYS HA H 53 4.470 4.303 0.167 1 1 630 . 10 1 1 A 53 53 LYS CA C 53 55.100 56.045 -0.945 1 1 631 . 10 1 1 A 53 53 LYS CB C 53 32.500 33.087 -0.587 1 1 635 . 10 1 1 A 53 53 LYS N N 53 120.400 117.752 2.648 1 1 636 . 10 1 1 A 54 54 VAL H H 54 7.460 7.509 -0.049 1 1 637 . 10 1 1 A 54 54 VAL HA H 54 4.150 4.147 0.003 1 1 645 . 10 1 1 A 54 54 VAL CA C 54 62.300 61.624 0.676 1 1 646 . 10 1 1 A 54 54 VAL CB C 54 33.100 31.591 1.509 1 1 649 . 10 1 1 A 54 54 VAL N N 54 120.300 120.295 0.005 1 1 650 . 10 1 1 A 55 55 LYS H H 55 9.260 9.147 0.113 1 1 651 . 10 1 1 A 55 55 LYS HA H 55 4.760 4.823 -0.063 1 1 660 . 10 1 1 A 55 55 LYS CA C 55 54.000 55.281 -1.281 1 1 661 . 10 1 1 A 55 55 LYS CB C 55 33.600 33.495 0.105 1 1 665 . 10 1 1 A 55 55 LYS N N 55 128.300 128.440 -0.140 1 1 666 . 10 1 1 A 56 56 ILE H H 56 8.910 9.010 -0.100 1 1 667 . 10 1 1 A 56 56 ILE HA H 56 3.840 4.233 -0.393 1 1 677 . 10 1 1 A 56 56 ILE CA C 56 63.100 61.640 1.460 1 1 678 . 10 1 1 A 56 56 ILE CB C 56 37.900 37.310 0.590 1 1 682 . 10 1 1 A 56 56 ILE N N 56 127.100 128.358 -1.258 1 1 683 . 10 1 1 A 57 57 GLU H H 57 9.080 8.794 0.286 1 1 684 . 10 1 1 A 57 57 GLU HA H 57 4.480 4.431 0.049 1 1 689 . 10 1 1 A 57 57 GLU CA C 57 57.100 58.203 -1.103 1 1 690 . 10 1 1 A 57 57 GLU CB C 57 31.600 30.880 0.720 1 1 692 . 10 1 1 A 57 57 GLU N N 57 126.800 128.077 -1.277 1 1 693 . 10 1 1 A 58 58 GLU H H 58 8.090 8.023 0.067 1 1 694 . 10 1 1 A 58 58 GLU HA H 58 4.650 4.789 -0.139 1 1 699 . 10 1 1 A 58 58 GLU CA C 58 55.900 56.083 -0.183 1 1 700 . 10 1 1 A 58 58 GLU CB C 58 33.700 33.337 0.363 1 1 702 . 10 1 1 A 58 58 GLU N N 58 118.200 117.987 0.213 1 1 703 . 10 1 1 A 59 59 ILE H H 59 8.530 8.728 -0.198 1 1 704 . 10 1 1 A 59 59 ILE HA H 59 4.670 4.869 -0.199 1 1 714 . 10 1 1 A 59 59 ILE CA C 59 61.100 60.484 0.616 1 1 715 . 10 1 1 A 59 59 ILE CB C 59 41.000 41.176 -0.176 1 1 719 . 10 1 1 A 59 59 ILE N N 59 122.900 125.036 -2.136 1 1 720 . 10 1 1 A 60 60 GLU H H 60 8.900 8.964 -0.064 1 1 721 . 10 1 1 A 60 60 GLU HA H 60 4.850 4.959 -0.109 1 1 726 . 10 1 1 A 60 60 GLU CA C 60 54.100 55.224 -1.124 1 1 727 . 10 1 1 A 60 60 GLU CB C 60 33.500 32.061 1.439 1 1 729 . 10 1 1 A 60 60 GLU N N 60 126.500 127.296 -0.796 1 1 730 . 10 1 1 A 61 61 GLU H H 61 8.970 8.745 0.225 1 1 731 . 10 1 1 A 61 61 GLU HA H 61 4.460 4.940 -0.480 1 1 736 . 10 1 1 A 61 61 GLU CA C 61 56.000 55.016 0.984 1 1 737 . 10 1 1 A 61 61 GLU CB C 61 29.300 32.720 -3.420 1 1 739 . 10 1 1 A 61 61 GLU N N 61 127.000 121.812 5.188 1 1 740 . 10 1 1 A 62 62 ILE H H 62 8.450 9.003 -0.553 1 1 741 . 10 1 1 A 62 62 ILE HA H 62 4.680 4.920 -0.240 1 1 751 . 10 1 1 A 62 62 ILE CA C 62 59.000 58.933 0.067 1 1 752 . 10 1 1 A 62 62 ILE CB C 62 40.700 42.286 -1.586 1 1 756 . 10 1 1 A 62 62 ILE N N 62 121.200 122.434 -1.234 1 1 757 . 10 1 1 A 63 63 SER H H 63 8.450 8.660 -0.210 1 1 758 . 10 1 1 A 63 63 SER HA H 63 4.790 4.646 0.144 1 1 761 . 10 1 1 A 63 63 SER CA C 63 55.900 56.969 -1.069 1 1 762 . 10 1 1 A 63 63 SER CB C 63 63.400 62.990 0.410 1 1 763 . 10 1 1 A 63 63 SER N N 63 117.300 119.005 -1.705 1 1 764 . 10 1 1 A 64 64 PRO HA H 64 4.030 4.291 -0.261 1 1 771 . 10 1 1 A 64 64 PRO CA C 64 65.100 65.666 -0.566 1 1 772 . 10 1 1 A 64 64 PRO CB C 64 31.600 31.773 -0.173 1 1 775 . 10 1 1 A 65 65 GLU H H 65 8.500 9.211 -0.711 1 1 776 . 10 1 1 A 65 65 GLU HA H 65 4.050 4.112 -0.062 1 1 781 . 10 1 1 A 65 65 GLU CA C 65 58.200 58.605 -0.405 1 1 782 . 10 1 1 A 65 65 GLU CB C 65 28.900 27.976 0.924 1 1 784 . 10 1 1 A 65 65 GLU N N 65 114.800 116.479 -1.679 1 1 785 . 10 1 1 A 66 66 GLU H H 66 7.860 7.896 -0.036 1 1 786 . 10 1 1 A 66 66 GLU HA H 66 4.220 4.330 -0.110 1 1 791 . 10 1 1 A 66 66 GLU CA C 66 55.800 57.257 -1.457 1 1 792 . 10 1 1 A 66 66 GLU CB C 66 31.100 30.313 0.787 1 1 794 . 10 1 1 A 66 66 GLU N N 66 118.200 118.159 0.041 1 1 795 . 10 1 1 A 67 67 VAL H H 67 7.030 7.142 -0.112 1 1 796 . 10 1 1 A 67 67 VAL HA H 67 3.600 3.925 -0.325 1 1 804 . 10 1 1 A 67 67 VAL CA C 67 63.100 63.576 -0.476 1 1 805 . 10 1 1 A 67 67 VAL CB C 67 32.400 32.186 0.214 1 1 808 . 10 1 1 A 67 67 VAL N N 67 120.700 120.637 0.063 1 1 809 . 10 1 1 A 68 68 GLN H H 68 10.280 8.801 1.479 1 1 810 . 10 1 1 A 68 68 GLN HA H 68 4.330 4.354 -0.024 1 1 817 . 10 1 1 A 68 68 GLN CA C 68 55.500 57.235 -1.735 1 1 818 . 10 1 1 A 68 68 GLN CB C 68 30.600 29.570 1.030 1 1 820 . 10 1 1 A 68 68 GLN N N 68 127.700 125.712 1.988 1 1 822 . 10 1 1 A 69 69 ASP H H 69 8.860 7.654 1.206 1 1 823 . 10 1 1 A 69 69 ASP HA H 69 4.760 4.805 -0.045 1 1 826 . 10 1 1 A 69 69 ASP CA C 69 52.100 51.754 0.346 1 1 827 . 10 1 1 A 69 69 ASP CB C 69 42.000 41.706 0.294 1 1 828 . 10 1 1 A 69 69 ASP N N 69 125.600 119.682 5.918 1 1 829 . 10 1 1 A 70 70 PRO HA H 70 4.170 4.389 -0.219 1 1 836 . 10 1 1 A 70 70 PRO CA C 70 64.600 64.631 -0.031 1 1 837 . 10 1 1 A 70 70 PRO CB C 70 32.200 32.154 0.046 1 1 840 . 10 1 1 A 71 71 VAL H H 71 8.250 6.840 1.410 1 1 841 . 10 1 1 A 71 71 VAL HA H 71 3.740 3.740 0.000 1 1 849 . 10 1 1 A 71 71 VAL CA C 71 65.400 65.767 -0.367 1 1 850 . 10 1 1 A 71 71 VAL CB C 71 31.300 31.735 -0.435 1 1 853 . 10 1 1 A 71 71 VAL N N 71 120.900 116.663 4.237 1 1 854 . 10 1 1 A 72 72 VAL H H 72 7.490 8.072 -0.582 1 1 855 . 10 1 1 A 72 72 VAL HA H 72 3.660 3.512 0.148 1 1 863 . 10 1 1 A 72 72 VAL CA C 72 65.100 66.551 -1.451 1 1 864 . 10 1 1 A 72 72 VAL CB C 72 31.400 31.474 -0.074 1 1 867 . 10 1 1 A 72 72 VAL N N 72 122.000 119.784 2.216 1 1 868 . 10 1 1 A 73 73 LYS H H 73 8.440 7.970 0.470 1 1 869 . 10 1 1 A 73 73 LYS HA H 73 3.730 3.909 -0.179 1 1 878 . 10 1 1 A 73 73 LYS CA C 73 59.200 59.312 -0.112 1 1 879 . 10 1 1 A 73 73 LYS CB C 73 32.600 32.194 0.406 1 1 883 . 10 1 1 A 73 73 LYS N N 73 120.600 120.423 0.177 1 1 884 . 10 1 1 A 74 74 ALA H H 74 7.460 7.861 -0.401 1 1 885 . 10 1 1 A 74 74 ALA HA H 74 4.120 4.218 -0.098 1 1 889 . 10 1 1 A 74 74 ALA CA C 74 53.900 54.060 -0.160 1 1 890 . 10 1 1 A 74 74 ALA CB C 74 17.900 18.725 -0.825 1 1 891 . 10 1 1 A 74 74 ALA N N 74 119.000 120.957 -1.957 1 1 892 . 10 1 1 A 75 75 LEU H H 75 7.600 8.359 -0.759 1 1 893 . 10 1 1 A 75 75 LEU HA H 75 4.130 4.089 0.041 1 1 903 . 10 1 1 A 75 75 LEU CA C 75 57.200 57.872 -0.672 1 1 904 . 10 1 1 A 75 75 LEU CB C 75 41.900 41.398 0.502 1 1 908 . 10 1 1 A 75 75 LEU N N 75 119.700 121.164 -1.464 1 1 909 . 10 1 1 A 76 76 VAL H H 76 8.120 7.159 0.961 1 1 910 . 10 1 1 A 76 76 VAL HA H 76 3.830 3.777 0.053 1 1 918 . 10 1 1 A 76 76 VAL CA C 76 64.200 65.806 -1.606 1 1 919 . 10 1 1 A 76 76 VAL CB C 76 31.600 31.727 -0.127 1 1 922 . 10 1 1 A 76 76 VAL N N 76 116.600 119.141 -2.541 1 1 923 . 10 1 1 A 77 77 GLN H H 77 7.950 7.845 0.105 1 1 924 . 10 1 1 A 77 77 GLN HA H 77 4.140 4.160 -0.020 1 1 931 . 10 1 1 A 77 77 GLN CA C 77 57.400 58.808 -1.408 1 1 932 . 10 1 1 A 77 77 GLN CB C 77 28.500 28.448 0.052 1 1 934 . 10 1 1 A 77 77 GLN N N 77 119.700 118.030 1.670 1 1 936 . 10 1 1 A 78 78 ARG H H 78 7.880 8.157 -0.277 1 1 937 . 10 1 1 A 78 78 ARG HA H 78 4.200 4.108 0.092 1 1 944 . 10 1 1 A 78 78 ARG CA C 78 57.200 58.761 -1.561 1 1 945 . 10 1 1 A 78 78 ARG CB C 78 30.100 30.361 -0.261 1 1 948 . 10 1 1 A 78 78 ARG N N 78 119.700 118.420 1.280 1 1 949 . 10 1 1 A 79 79 LEU H H 79 8.060 7.734 0.326 1 1 950 . 10 1 1 A 79 79 LEU HA H 79 4.210 3.963 0.247 1 1 960 . 10 1 1 A 79 79 LEU CA C 79 55.700 56.565 -0.865 1 1 961 . 10 1 1 A 79 79 LEU CB C 79 41.900 41.560 0.340 1 1 965 . 10 1 1 A 79 79 LEU N N 79 121.100 116.751 4.349 1 1 966 . 10 1 1 A 80 80 GLU H H 80 8.120 7.182 0.938 1 1 967 . 10 1 1 A 80 80 GLU HA H 80 4.160 4.215 -0.055 1 1 972 . 10 1 1 A 80 80 GLU CA C 80 56.700 58.438 -1.738 1 1 973 . 10 1 1 A 80 80 GLU CB C 80 29.900 30.135 -0.235 1 1 975 . 10 1 1 A 80 80 GLU N N 80 119.500 117.479 2.021 1 1 976 . 10 1 1 A 81 81 HIS H H 81 8.080 7.704 0.376 1 1 1 . 11 1 1 A 3 3 MET H H 3 8.510 9.038 -0.528 1 1 2 . 11 1 1 A 3 3 MET HA H 3 4.470 4.679 -0.209 1 1 7 . 11 1 1 A 3 3 MET CA C 3 55.200 55.192 0.008 1 1 8 . 11 1 1 A 3 3 MET CB C 3 33.400 34.055 -0.655 1 1 10 . 11 1 1 A 3 3 MET N N 3 122.300 128.168 -5.868 1 1 11 . 11 1 1 A 4 4 LYS H H 4 8.510 8.373 0.137 1 1 12 . 11 1 1 A 4 4 LYS HA H 4 4.330 4.536 -0.206 1 1 21 . 11 1 1 A 4 4 LYS CA C 4 56.000 56.622 -0.622 1 1 22 . 11 1 1 A 4 4 LYS CB C 4 32.800 32.688 0.112 1 1 26 . 11 1 1 A 4 4 LYS N N 4 123.000 126.839 -3.839 1 1 27 . 11 1 1 A 5 5 THR H H 5 7.980 8.420 -0.440 1 1 28 . 11 1 1 A 5 5 THR HA H 5 4.170 4.447 -0.277 1 1 33 . 11 1 1 A 5 5 THR CA C 5 62.100 62.838 -0.738 1 1 34 . 11 1 1 A 5 5 THR CB C 5 69.300 69.322 -0.022 1 1 36 . 11 1 1 A 5 5 THR N N 5 115.200 121.736 -6.536 1 1 37 . 11 1 1 A 6 6 LYS H H 6 8.280 8.236 0.044 1 1 38 . 11 1 1 A 6 6 LYS HA H 6 4.380 4.620 -0.240 1 1 47 . 11 1 1 A 6 6 LYS CA C 6 55.200 54.350 0.850 1 1 48 . 11 1 1 A 6 6 LYS CB C 6 35.800 34.368 1.432 1 1 52 . 11 1 1 A 6 6 LYS N N 6 124.200 128.562 -4.362 1 1 53 . 11 1 1 A 7 7 ILE H H 7 8.280 8.440 -0.160 1 1 54 . 11 1 1 A 7 7 ILE HA H 7 4.490 4.758 -0.268 1 1 64 . 11 1 1 A 7 7 ILE CA C 7 59.700 59.614 0.086 1 1 65 . 11 1 1 A 7 7 ILE CB C 7 38.500 38.172 0.328 1 1 69 . 11 1 1 A 7 7 ILE N N 7 120.100 123.256 -3.156 1 1 70 . 11 1 1 A 8 8 PHE H H 8 8.940 9.356 -0.416 1 1 71 . 11 1 1 A 8 8 PHE HA H 8 5.280 5.256 0.024 1 1 79 . 11 1 1 A 8 8 PHE CA C 8 55.800 56.595 -0.795 1 1 80 . 11 1 1 A 8 8 PHE CB C 8 42.600 41.515 1.085 1 1 84 . 11 1 1 A 8 8 PHE N N 8 122.300 126.586 -4.286 1 1 85 . 11 1 1 A 9 9 ARG H H 9 9.590 8.916 0.674 1 1 86 . 11 1 1 A 9 9 ARG HA H 9 5.080 5.100 -0.020 1 1 93 . 11 1 1 A 9 9 ARG CA C 9 54.900 55.183 -0.283 1 1 94 . 11 1 1 A 9 9 ARG CB C 9 32.700 31.104 1.596 1 1 97 . 11 1 1 A 9 9 ARG N N 9 122.700 124.392 -1.692 1 1 98 . 11 1 1 A 10 10 VAL H H 10 9.660 8.875 0.785 1 1 99 . 11 1 1 A 10 10 VAL HA H 10 5.010 4.568 0.442 1 1 107 . 11 1 1 A 10 10 VAL CA C 10 60.000 61.908 -1.908 1 1 108 . 11 1 1 A 10 10 VAL CB C 10 34.100 32.462 1.638 1 1 111 . 11 1 1 A 10 10 VAL N N 10 129.100 126.783 2.317 1 1 112 . 11 1 1 A 11 11 LYS H H 11 8.930 9.170 -0.240 1 1 113 . 11 1 1 A 11 11 LYS HA H 11 5.040 5.309 -0.269 1 1 122 . 11 1 1 A 11 11 LYS CA C 11 53.600 54.386 -0.786 1 1 123 . 11 1 1 A 11 11 LYS CB C 11 36.300 36.021 0.279 1 1 127 . 11 1 1 A 11 11 LYS N N 11 124.500 126.944 -2.444 1 1 128 . 11 1 1 A 12 12 GLY H H 12 7.130 7.446 -0.316 1 1 129 . 11 1 1 A 12 12 GLY HA2 H 12 3.820 3.864 -0.044 1 1 130 . 11 1 1 A 12 12 GLY HA3 H 12 4.270 4.072 0.198 1 1 131 . 11 1 1 A 12 12 GLY CA C 12 45.900 45.413 0.487 1 1 132 . 11 1 1 A 12 12 GLY N N 12 108.500 111.251 -2.751 1 1 133 . 11 1 1 A 13 13 LYS H H 13 9.070 8.639 0.431 1 1 134 . 11 1 1 A 13 13 LYS HA H 13 5.520 5.290 0.230 1 1 143 . 11 1 1 A 13 13 LYS CA C 13 54.300 54.724 -0.424 1 1 144 . 11 1 1 A 13 13 LYS CB C 13 38.300 36.059 2.241 1 1 148 . 11 1 1 A 13 13 LYS N N 13 121.300 120.341 0.959 1 1 149 . 11 1 1 A 14 14 PHE H H 14 9.370 8.948 0.422 1 1 150 . 11 1 1 A 14 14 PHE HA H 14 5.610 5.753 -0.143 1 1 158 . 11 1 1 A 14 14 PHE CA C 14 54.600 55.189 -0.589 1 1 159 . 11 1 1 A 14 14 PHE CB C 14 42.000 41.315 0.685 1 1 163 . 11 1 1 A 14 14 PHE N N 14 118.100 120.543 -2.443 1 1 164 . 11 1 1 A 15 15 LEU H H 15 8.110 9.084 -0.974 1 1 165 . 11 1 1 A 15 15 LEU HA H 15 4.540 4.656 -0.116 1 1 175 . 11 1 1 A 15 15 LEU CA C 15 54.400 54.475 -0.075 1 1 176 . 11 1 1 A 15 15 LEU CB C 15 43.200 42.759 0.441 1 1 180 . 11 1 1 A 15 15 LEU N N 15 123.800 124.231 -0.431 1 1 181 . 11 1 1 A 16 16 MET H H 16 8.440 8.881 -0.441 1 1 182 . 11 1 1 A 16 16 MET HA H 16 4.640 4.977 -0.337 1 1 190 . 11 1 1 A 16 16 MET CA C 16 53.800 53.965 -0.165 1 1 191 . 11 1 1 A 16 16 MET CB C 16 33.300 34.944 -1.644 1 1 194 . 11 1 1 A 16 16 MET N N 16 126.800 126.903 -0.103 1 1 195 . 11 1 1 A 17 17 GLY H H 17 8.840 9.237 -0.397 1 1 196 . 11 1 1 A 17 17 GLY HA2 H 17 4.040 3.875 0.165 1 1 197 . 11 1 1 A 17 17 GLY HA3 H 17 3.640 3.877 -0.237 1 1 198 . 11 1 1 A 17 17 GLY CA C 17 47.200 46.683 0.517 1 1 199 . 11 1 1 A 17 17 GLY N N 17 116.800 114.167 2.633 1 1 200 . 11 1 1 A 18 18 ASP H H 18 8.590 8.523 0.067 1 1 201 . 11 1 1 A 18 18 ASP HA H 18 4.570 4.239 0.331 1 1 204 . 11 1 1 A 18 18 ASP CA C 18 53.600 55.810 -2.210 1 1 205 . 11 1 1 A 18 18 ASP CB C 18 40.800 39.507 1.293 1 1 206 . 11 1 1 A 18 18 ASP N N 18 124.100 112.749 11.351 1 1 207 . 11 1 1 A 19 19 LYS H H 19 7.700 7.571 0.129 1 1 208 . 11 1 1 A 19 19 LYS HA H 19 4.520 4.578 -0.058 1 1 217 . 11 1 1 A 19 19 LYS CA C 19 54.600 54.977 -0.377 1 1 218 . 11 1 1 A 19 19 LYS CB C 19 34.800 34.301 0.499 1 1 222 . 11 1 1 A 19 19 LYS N N 19 119.900 118.355 1.545 1 1 223 . 11 1 1 A 20 20 LEU H H 20 8.490 8.860 -0.370 1 1 224 . 11 1 1 A 20 20 LEU HA H 20 4.520 4.472 0.048 1 1 234 . 11 1 1 A 20 20 LEU CA C 20 54.300 54.497 -0.197 1 1 235 . 11 1 1 A 20 20 LEU CB C 20 42.300 40.556 1.744 1 1 239 . 11 1 1 A 20 20 LEU N N 20 125.400 126.527 -1.127 1 1 240 . 11 1 1 A 21 21 GLN H H 21 9.000 8.205 0.795 1 1 241 . 11 1 1 A 21 21 GLN HA H 21 4.870 4.604 0.266 1 1 248 . 11 1 1 A 21 21 GLN CA C 21 51.300 52.262 -0.962 1 1 249 . 11 1 1 A 21 21 GLN CB C 21 30.600 28.746 1.854 1 1 251 . 11 1 1 A 21 21 GLN N N 21 125.900 123.795 2.105 1 1 253 . 11 1 1 A 22 22 PRO HA H 22 5.160 5.229 -0.069 1 1 260 . 11 1 1 A 22 22 PRO CA C 22 61.900 62.519 -0.619 1 1 261 . 11 1 1 A 22 22 PRO CB C 22 32.600 33.271 -0.671 1 1 264 . 11 1 1 A 23 23 PHE H H 23 8.310 8.979 -0.669 1 1 265 . 11 1 1 A 23 23 PHE HA H 23 5.200 5.413 -0.213 1 1 273 . 11 1 1 A 23 23 PHE CA C 23 56.900 56.094 0.806 1 1 274 . 11 1 1 A 23 23 PHE CB C 23 42.900 42.655 0.245 1 1 278 . 11 1 1 A 23 23 PHE N N 23 116.600 118.134 -1.534 1 1 279 . 11 1 1 A 24 24 THR H H 24 8.470 9.045 -0.575 1 1 280 . 11 1 1 A 24 24 THR HA H 24 5.150 5.102 0.048 1 1 285 . 11 1 1 A 24 24 THR CA C 24 61.700 61.685 0.015 1 1 286 . 11 1 1 A 24 24 THR CB C 24 71.200 70.167 1.033 1 1 288 . 11 1 1 A 24 24 THR N N 24 117.200 115.899 1.301 1 1 289 . 11 1 1 A 25 25 LYS H H 25 9.660 9.486 0.174 1 1 290 . 11 1 1 A 25 25 LYS HA H 25 4.920 4.927 -0.007 1 1 299 . 11 1 1 A 25 25 LYS CA C 25 53.800 54.813 -1.013 1 1 300 . 11 1 1 A 25 25 LYS CB C 25 36.900 34.744 2.156 1 1 304 . 11 1 1 A 25 25 LYS N N 25 127.300 126.361 0.939 1 1 305 . 11 1 1 A 26 26 GLU H H 26 8.830 8.965 -0.135 1 1 306 . 11 1 1 A 26 26 GLU HA H 26 5.550 4.829 0.721 1 1 311 . 11 1 1 A 26 26 GLU CA C 26 54.200 55.804 -1.604 1 1 312 . 11 1 1 A 26 26 GLU CB C 26 31.600 30.482 1.118 1 1 314 . 11 1 1 A 26 26 GLU N N 26 124.200 124.345 -0.145 1 1 315 . 11 1 1 A 27 27 LEU H H 27 9.080 8.942 0.138 1 1 316 . 11 1 1 A 27 27 LEU HA H 27 4.670 5.034 -0.364 1 1 326 . 11 1 1 A 27 27 LEU CA C 27 54.500 53.081 1.419 1 1 327 . 11 1 1 A 27 27 LEU CB C 27 45.100 46.063 -0.963 1 1 331 . 11 1 1 A 27 27 LEU N N 27 119.900 120.523 -0.623 1 1 332 . 11 1 1 A 28 28 ASN H H 28 8.580 8.975 -0.395 1 1 333 . 11 1 1 A 28 28 ASN HA H 28 5.590 5.792 -0.202 1 1 338 . 11 1 1 A 28 28 ASN CA C 28 51.800 51.819 -0.019 1 1 339 . 11 1 1 A 28 28 ASN CB C 28 39.800 40.057 -0.257 1 1 340 . 11 1 1 A 28 28 ASN N N 28 118.300 118.925 -0.625 1 1 342 . 11 1 1 A 29 29 ALA H H 29 8.860 8.928 -0.068 1 1 343 . 11 1 1 A 29 29 ALA HA H 29 4.540 4.690 -0.150 1 1 347 . 11 1 1 A 29 29 ALA CA C 29 51.700 51.034 0.666 1 1 348 . 11 1 1 A 29 29 ALA CB C 29 21.700 23.043 -1.343 1 1 349 . 11 1 1 A 29 29 ALA N N 29 123.700 123.096 0.604 1 1 350 . 11 1 1 A 30 30 ILE H H 30 8.790 8.385 0.405 1 1 351 . 11 1 1 A 30 30 ILE HA H 30 4.220 4.085 0.135 1 1 361 . 11 1 1 A 30 30 ILE CA C 30 62.700 62.961 -0.261 1 1 362 . 11 1 1 A 30 30 ILE CB C 30 38.200 38.403 -0.203 1 1 366 . 11 1 1 A 30 30 ILE N N 30 118.700 118.984 -0.284 1 1 367 . 11 1 1 A 31 31 ARG H H 31 7.570 7.576 -0.006 1 1 368 . 11 1 1 A 31 31 ARG HA H 31 4.710 4.435 0.275 1 1 375 . 11 1 1 A 31 31 ARG CA C 31 54.000 54.450 -0.450 1 1 376 . 11 1 1 A 31 31 ARG CB C 31 32.700 31.693 1.007 1 1 379 . 11 1 1 A 31 31 ARG N N 31 114.200 116.173 -1.973 1 1 380 . 11 1 1 A 32 32 GLU H H 32 9.230 8.834 0.396 1 1 381 . 11 1 1 A 32 32 GLU HA H 32 2.910 3.395 -0.485 1 1 386 . 11 1 1 A 32 32 GLU CA C 32 59.600 59.058 0.542 1 1 387 . 11 1 1 A 32 32 GLU CB C 32 29.200 28.978 0.222 1 1 389 . 11 1 1 A 32 32 GLU N N 32 123.600 120.154 3.446 1 1 390 . 11 1 1 A 33 33 GLU H H 33 9.420 8.422 0.998 1 1 391 . 11 1 1 A 33 33 GLU HA H 33 4.040 3.995 0.045 1 1 396 . 11 1 1 A 33 33 GLU CA C 33 59.600 59.578 0.022 1 1 397 . 11 1 1 A 33 33 GLU CB C 33 28.800 29.180 -0.380 1 1 399 . 11 1 1 A 33 33 GLU N N 33 115.500 120.597 -5.097 1 1 400 . 11 1 1 A 34 34 GLU H H 34 7.410 7.938 -0.528 1 1 401 . 11 1 1 A 34 34 GLU HA H 34 4.200 4.071 0.129 1 1 406 . 11 1 1 A 34 34 GLU CA C 34 57.200 58.795 -1.595 1 1 407 . 11 1 1 A 34 34 GLU CB C 34 30.700 29.987 0.713 1 1 409 . 11 1 1 A 34 34 GLU N N 34 116.100 120.115 -4.015 1 1 410 . 11 1 1 A 35 35 ILE H H 35 7.600 7.449 0.151 1 1 411 . 11 1 1 A 35 35 ILE HA H 35 3.300 3.538 -0.238 1 1 421 . 11 1 1 A 35 35 ILE CA C 35 63.900 65.446 -1.546 1 1 422 . 11 1 1 A 35 35 ILE CB C 35 37.300 37.795 -0.495 1 1 426 . 11 1 1 A 35 35 ILE N N 35 116.400 120.302 -3.902 1 1 427 . 11 1 1 A 36 36 TYR H H 36 6.790 7.503 -0.713 1 1 428 . 11 1 1 A 36 36 TYR HA H 36 3.350 3.985 -0.635 1 1 435 . 11 1 1 A 36 36 TYR CA C 36 62.200 60.699 1.501 1 1 436 . 11 1 1 A 36 36 TYR CB C 36 37.000 38.127 -1.127 1 1 439 . 11 1 1 A 36 36 TYR N N 36 115.800 119.866 -4.066 1 1 440 . 11 1 1 A 37 37 GLU H H 37 8.290 8.274 0.016 1 1 441 . 11 1 1 A 37 37 GLU HA H 37 4.120 3.964 0.156 1 1 446 . 11 1 1 A 37 37 GLU CA C 37 59.100 59.999 -0.899 1 1 447 . 11 1 1 A 37 37 GLU CB C 37 28.800 29.568 -0.768 1 1 449 . 11 1 1 A 37 37 GLU N N 37 115.600 118.798 -3.198 1 1 450 . 11 1 1 A 38 38 ARG H H 38 7.510 7.988 -0.478 1 1 451 . 11 1 1 A 38 38 ARG HA H 38 4.070 4.096 -0.026 1 1 458 . 11 1 1 A 38 38 ARG CA C 38 58.500 58.764 -0.264 1 1 459 . 11 1 1 A 38 38 ARG CB C 38 29.600 29.709 -0.109 1 1 462 . 11 1 1 A 38 38 ARG N N 38 118.100 119.661 -1.561 1 1 463 . 11 1 1 A 39 39 LEU H H 39 8.150 8.083 0.067 1 1 464 . 11 1 1 A 39 39 LEU HA H 39 3.850 4.011 -0.161 1 1 474 . 11 1 1 A 39 39 LEU CA C 39 57.400 57.919 -0.519 1 1 475 . 11 1 1 A 39 39 LEU CB C 39 41.100 41.959 -0.859 1 1 479 . 11 1 1 A 39 39 LEU N N 39 120.800 118.731 2.069 1 1 480 . 11 1 1 A 40 40 TYR H H 40 8.730 8.154 0.576 1 1 481 . 11 1 1 A 40 40 TYR HA H 40 4.480 4.389 0.091 1 1 488 . 11 1 1 A 40 40 TYR CA C 40 59.700 61.282 -1.582 1 1 489 . 11 1 1 A 40 40 TYR CB C 40 36.400 37.932 -1.532 1 1 492 . 11 1 1 A 40 40 TYR N N 40 117.900 118.427 -0.527 1 1 493 . 11 1 1 A 41 41 SER H H 41 8.350 8.069 0.281 1 1 494 . 11 1 1 A 41 41 SER HA H 41 4.340 4.272 0.068 1 1 497 . 11 1 1 A 41 41 SER CA C 41 61.400 61.305 0.095 1 1 498 . 11 1 1 A 41 41 SER CB C 41 62.600 62.681 -0.081 1 1 499 . 11 1 1 A 41 41 SER N N 41 115.500 116.698 -1.198 1 1 500 . 11 1 1 A 42 42 GLU H H 42 7.860 8.410 -0.550 1 1 501 . 11 1 1 A 42 42 GLU HA H 42 4.070 3.916 0.154 1 1 506 . 11 1 1 A 42 42 GLU CA C 42 59.200 59.349 -0.149 1 1 507 . 11 1 1 A 42 42 GLU CB C 42 28.900 29.050 -0.150 1 1 509 . 11 1 1 A 42 42 GLU N N 42 123.300 121.132 2.168 1 1 510 . 11 1 1 A 43 43 PHE H H 43 8.440 8.477 -0.037 1 1 511 . 11 1 1 A 43 43 PHE HA H 43 4.150 4.265 -0.115 1 1 519 . 11 1 1 A 43 43 PHE CA C 43 61.700 59.307 2.393 1 1 520 . 11 1 1 A 43 43 PHE CB C 43 37.700 37.731 -0.031 1 1 524 . 11 1 1 A 43 43 PHE N N 43 117.200 119.057 -1.857 1 1 525 . 11 1 1 A 44 44 GLY H H 44 8.360 8.626 -0.266 1 1 526 . 11 1 1 A 44 44 GLY HA2 H 44 3.930 3.917 0.013 1 1 527 . 11 1 1 A 44 44 GLY HA3 H 44 3.930 3.919 0.011 1 1 528 . 11 1 1 A 44 44 GLY CA C 44 47.100 47.309 -0.209 1 1 529 . 11 1 1 A 44 44 GLY N N 44 107.400 107.856 -0.456 1 1 530 . 11 1 1 A 45 45 SER H H 45 8.150 8.191 -0.041 1 1 531 . 11 1 1 A 45 45 SER HA H 45 4.300 4.210 0.090 1 1 534 . 11 1 1 A 45 45 SER CA C 45 60.400 61.080 -0.680 1 1 535 . 11 1 1 A 45 45 SER CB C 45 63.000 63.364 -0.364 1 1 536 . 11 1 1 A 45 45 SER N N 45 116.100 117.199 -1.099 1 1 537 . 11 1 1 A 46 46 LYS H H 46 8.330 8.319 0.011 1 1 538 . 11 1 1 A 46 46 LYS HA H 46 4.090 3.999 0.091 1 1 547 . 11 1 1 A 46 46 LYS CA C 46 57.800 58.681 -0.881 1 1 548 . 11 1 1 A 46 46 LYS CB C 46 32.400 32.099 0.301 1 1 552 . 11 1 1 A 46 46 LYS N N 46 119.300 119.300 0.000 1 1 553 . 11 1 1 A 47 47 HIS H H 47 7.020 7.423 -0.403 1 1 554 . 11 1 1 A 47 47 HIS HA H 47 4.870 4.676 0.194 1 1 558 . 11 1 1 A 47 47 HIS CA C 47 55.000 55.468 -0.468 1 1 559 . 11 1 1 A 47 47 HIS CB C 47 31.400 30.022 1.378 1 1 561 . 11 1 1 A 47 47 HIS N N 47 112.700 115.956 -3.256 1 1 562 . 11 1 1 A 48 48 ARG H H 48 7.470 7.970 -0.500 1 1 563 . 11 1 1 A 48 48 ARG HA H 48 4.220 4.446 -0.226 1 1 570 . 11 1 1 A 48 48 ARG CA C 48 56.800 57.452 -0.652 1 1 571 . 11 1 1 A 48 48 ARG CB C 48 26.600 27.040 -0.440 1 1 574 . 11 1 1 A 48 48 ARG N N 48 115.600 115.674 -0.074 1 1 575 . 11 1 1 A 49 49 VAL H H 49 7.620 7.948 -0.328 1 1 576 . 11 1 1 A 49 49 VAL HA H 49 4.630 4.171 0.459 1 1 584 . 11 1 1 A 49 49 VAL CA C 49 58.500 59.806 -1.306 1 1 585 . 11 1 1 A 49 49 VAL CB C 49 33.800 32.349 1.451 1 1 588 . 11 1 1 A 49 49 VAL N N 49 119.500 120.298 -0.798 1 1 589 . 11 1 1 A 50 50 PRO HA H 50 4.530 4.759 -0.229 1 1 596 . 11 1 1 A 50 50 PRO CA C 50 61.700 62.000 -0.300 1 1 597 . 11 1 1 A 50 50 PRO CB C 50 32.300 33.046 -0.746 1 1 600 . 11 1 1 A 51 51 ARG H H 51 8.200 8.539 -0.339 1 1 601 . 11 1 1 A 51 51 ARG HA H 51 3.750 3.593 0.157 1 1 608 . 11 1 1 A 51 51 ARG CA C 51 59.100 58.589 0.511 1 1 609 . 11 1 1 A 51 51 ARG CB C 51 29.200 29.132 0.068 1 1 612 . 11 1 1 A 51 51 ARG N N 51 120.200 121.622 -1.422 1 1 613 . 11 1 1 A 52 52 SER H H 52 7.840 8.003 -0.163 1 1 614 . 11 1 1 A 52 52 SER HA H 52 4.170 4.184 -0.014 1 1 617 . 11 1 1 A 52 52 SER CA C 52 59.400 60.951 -1.551 1 1 618 . 11 1 1 A 52 52 SER CB C 52 62.200 63.136 -0.936 1 1 619 . 11 1 1 A 52 52 SER N N 52 110.900 115.101 -4.201 1 1 620 . 11 1 1 A 53 53 LYS H H 53 7.930 7.686 0.244 1 1 621 . 11 1 1 A 53 53 LYS HA H 53 4.470 4.468 0.002 1 1 630 . 11 1 1 A 53 53 LYS CA C 53 55.100 56.146 -1.046 1 1 631 . 11 1 1 A 53 53 LYS CB C 53 32.500 33.418 -0.918 1 1 635 . 11 1 1 A 53 53 LYS N N 53 120.400 117.576 2.824 1 1 636 . 11 1 1 A 54 54 VAL H H 54 7.460 7.249 0.211 1 1 637 . 11 1 1 A 54 54 VAL HA H 54 4.150 4.213 -0.063 1 1 645 . 11 1 1 A 54 54 VAL CA C 54 62.300 62.047 0.253 1 1 646 . 11 1 1 A 54 54 VAL CB C 54 33.100 31.445 1.655 1 1 649 . 11 1 1 A 54 54 VAL N N 54 120.300 120.414 -0.114 1 1 650 . 11 1 1 A 55 55 LYS H H 55 9.260 9.063 0.197 1 1 651 . 11 1 1 A 55 55 LYS HA H 55 4.760 5.030 -0.270 1 1 660 . 11 1 1 A 55 55 LYS CA C 55 54.000 54.990 -0.990 1 1 661 . 11 1 1 A 55 55 LYS CB C 55 33.600 34.399 -0.799 1 1 665 . 11 1 1 A 55 55 LYS N N 55 128.300 128.719 -0.419 1 1 666 . 11 1 1 A 56 56 ILE H H 56 8.910 9.044 -0.134 1 1 667 . 11 1 1 A 56 56 ILE HA H 56 3.840 4.238 -0.398 1 1 677 . 11 1 1 A 56 56 ILE CA C 56 63.100 61.496 1.604 1 1 678 . 11 1 1 A 56 56 ILE CB C 56 37.900 37.965 -0.065 1 1 682 . 11 1 1 A 56 56 ILE N N 56 127.100 127.917 -0.817 1 1 683 . 11 1 1 A 57 57 GLU H H 57 9.080 9.035 0.045 1 1 684 . 11 1 1 A 57 57 GLU HA H 57 4.480 4.599 -0.119 1 1 689 . 11 1 1 A 57 57 GLU CA C 57 57.100 57.700 -0.600 1 1 690 . 11 1 1 A 57 57 GLU CB C 57 31.600 31.547 0.053 1 1 692 . 11 1 1 A 57 57 GLU N N 57 126.800 127.113 -0.313 1 1 693 . 11 1 1 A 58 58 GLU H H 58 8.090 7.736 0.354 1 1 694 . 11 1 1 A 58 58 GLU HA H 58 4.650 4.803 -0.153 1 1 699 . 11 1 1 A 58 58 GLU CA C 58 55.900 55.350 0.550 1 1 700 . 11 1 1 A 58 58 GLU CB C 58 33.700 33.007 0.693 1 1 702 . 11 1 1 A 58 58 GLU N N 58 118.200 114.264 3.936 1 1 703 . 11 1 1 A 59 59 ILE H H 59 8.530 8.707 -0.177 1 1 704 . 11 1 1 A 59 59 ILE HA H 59 4.670 4.781 -0.111 1 1 714 . 11 1 1 A 59 59 ILE CA C 59 61.100 60.626 0.474 1 1 715 . 11 1 1 A 59 59 ILE CB C 59 41.000 40.773 0.227 1 1 719 . 11 1 1 A 59 59 ILE N N 59 122.900 122.455 0.445 1 1 720 . 11 1 1 A 60 60 GLU H H 60 8.900 9.033 -0.133 1 1 721 . 11 1 1 A 60 60 GLU HA H 60 4.850 4.940 -0.090 1 1 726 . 11 1 1 A 60 60 GLU CA C 60 54.100 55.583 -1.483 1 1 727 . 11 1 1 A 60 60 GLU CB C 60 33.500 31.378 2.122 1 1 729 . 11 1 1 A 60 60 GLU N N 60 126.500 127.646 -1.146 1 1 730 . 11 1 1 A 61 61 GLU H H 61 8.970 8.810 0.160 1 1 731 . 11 1 1 A 61 61 GLU HA H 61 4.460 5.145 -0.685 1 1 736 . 11 1 1 A 61 61 GLU CA C 61 56.000 54.805 1.195 1 1 737 . 11 1 1 A 61 61 GLU CB C 61 29.300 32.438 -3.138 1 1 739 . 11 1 1 A 61 61 GLU N N 61 127.000 122.707 4.293 1 1 740 . 11 1 1 A 62 62 ILE H H 62 8.450 8.876 -0.426 1 1 741 . 11 1 1 A 62 62 ILE HA H 62 4.680 4.909 -0.229 1 1 751 . 11 1 1 A 62 62 ILE CA C 62 59.000 58.882 0.118 1 1 752 . 11 1 1 A 62 62 ILE CB C 62 40.700 41.434 -0.734 1 1 756 . 11 1 1 A 62 62 ILE N N 62 121.200 122.684 -1.484 1 1 757 . 11 1 1 A 63 63 SER H H 63 8.450 8.482 -0.032 1 1 758 . 11 1 1 A 63 63 SER HA H 63 4.790 4.484 0.306 1 1 761 . 11 1 1 A 63 63 SER CA C 63 55.900 57.252 -1.352 1 1 762 . 11 1 1 A 63 63 SER CB C 63 63.400 62.735 0.665 1 1 763 . 11 1 1 A 63 63 SER N N 63 117.300 119.828 -2.528 1 1 764 . 11 1 1 A 64 64 PRO HA H 64 4.030 4.286 -0.256 1 1 771 . 11 1 1 A 64 64 PRO CA C 64 65.100 65.573 -0.473 1 1 772 . 11 1 1 A 64 64 PRO CB C 64 31.600 31.692 -0.092 1 1 775 . 11 1 1 A 65 65 GLU H H 65 8.500 9.067 -0.567 1 1 776 . 11 1 1 A 65 65 GLU HA H 65 4.050 4.088 -0.038 1 1 781 . 11 1 1 A 65 65 GLU CA C 65 58.200 58.505 -0.305 1 1 782 . 11 1 1 A 65 65 GLU CB C 65 28.900 27.991 0.909 1 1 784 . 11 1 1 A 65 65 GLU N N 65 114.800 116.071 -1.271 1 1 785 . 11 1 1 A 66 66 GLU H H 66 7.860 7.682 0.178 1 1 786 . 11 1 1 A 66 66 GLU HA H 66 4.220 4.405 -0.185 1 1 791 . 11 1 1 A 66 66 GLU CA C 66 55.800 56.009 -0.209 1 1 792 . 11 1 1 A 66 66 GLU CB C 66 31.100 30.411 0.689 1 1 794 . 11 1 1 A 66 66 GLU N N 66 118.200 117.905 0.295 1 1 795 . 11 1 1 A 67 67 VAL H H 67 7.030 7.040 -0.010 1 1 796 . 11 1 1 A 67 67 VAL HA H 67 3.600 3.989 -0.389 1 1 804 . 11 1 1 A 67 67 VAL CA C 67 63.100 63.537 -0.437 1 1 805 . 11 1 1 A 67 67 VAL CB C 67 32.400 31.825 0.575 1 1 808 . 11 1 1 A 67 67 VAL N N 67 120.700 121.433 -0.733 1 1 809 . 11 1 1 A 68 68 GLN H H 68 10.280 8.609 1.671 1 1 810 . 11 1 1 A 68 68 GLN HA H 68 4.330 4.242 0.088 1 1 817 . 11 1 1 A 68 68 GLN CA C 68 55.500 57.638 -2.138 1 1 818 . 11 1 1 A 68 68 GLN CB C 68 30.600 29.132 1.468 1 1 820 . 11 1 1 A 68 68 GLN N N 68 127.700 126.169 1.531 1 1 822 . 11 1 1 A 69 69 ASP H H 69 8.860 7.900 0.960 1 1 823 . 11 1 1 A 69 69 ASP HA H 69 4.760 4.798 -0.038 1 1 826 . 11 1 1 A 69 69 ASP CA C 69 52.100 51.682 0.418 1 1 827 . 11 1 1 A 69 69 ASP CB C 69 42.000 41.657 0.343 1 1 828 . 11 1 1 A 69 69 ASP N N 69 125.600 121.204 4.396 1 1 829 . 11 1 1 A 70 70 PRO HA H 70 4.170 4.351 -0.181 1 1 836 . 11 1 1 A 70 70 PRO CA C 70 64.600 64.788 -0.188 1 1 837 . 11 1 1 A 70 70 PRO CB C 70 32.200 32.190 0.010 1 1 840 . 11 1 1 A 71 71 VAL H H 71 8.250 7.249 1.001 1 1 841 . 11 1 1 A 71 71 VAL HA H 71 3.740 3.720 0.020 1 1 849 . 11 1 1 A 71 71 VAL CA C 71 65.400 65.814 -0.414 1 1 850 . 11 1 1 A 71 71 VAL CB C 71 31.300 31.660 -0.360 1 1 853 . 11 1 1 A 71 71 VAL N N 71 120.900 116.444 4.456 1 1 854 . 11 1 1 A 72 72 VAL H H 72 7.490 8.199 -0.709 1 1 855 . 11 1 1 A 72 72 VAL HA H 72 3.660 3.494 0.166 1 1 863 . 11 1 1 A 72 72 VAL CA C 72 65.100 66.812 -1.712 1 1 864 . 11 1 1 A 72 72 VAL CB C 72 31.400 31.328 0.072 1 1 867 . 11 1 1 A 72 72 VAL N N 72 122.000 119.648 2.352 1 1 868 . 11 1 1 A 73 73 LYS H H 73 8.440 7.761 0.679 1 1 869 . 11 1 1 A 73 73 LYS HA H 73 3.730 3.969 -0.239 1 1 878 . 11 1 1 A 73 73 LYS CA C 73 59.200 59.284 -0.084 1 1 879 . 11 1 1 A 73 73 LYS CB C 73 32.600 32.396 0.204 1 1 883 . 11 1 1 A 73 73 LYS N N 73 120.600 120.545 0.055 1 1 884 . 11 1 1 A 74 74 ALA H H 74 7.460 8.143 -0.683 1 1 885 . 11 1 1 A 74 74 ALA HA H 74 4.120 4.123 -0.003 1 1 889 . 11 1 1 A 74 74 ALA CA C 74 53.900 55.035 -1.135 1 1 890 . 11 1 1 A 74 74 ALA CB C 74 17.900 18.369 -0.469 1 1 891 . 11 1 1 A 74 74 ALA N N 74 119.000 120.843 -1.843 1 1 892 . 11 1 1 A 75 75 LEU H H 75 7.600 7.961 -0.361 1 1 893 . 11 1 1 A 75 75 LEU HA H 75 4.130 4.081 0.049 1 1 903 . 11 1 1 A 75 75 LEU CA C 75 57.200 57.654 -0.454 1 1 904 . 11 1 1 A 75 75 LEU CB C 75 41.900 41.873 0.027 1 1 908 . 11 1 1 A 75 75 LEU N N 75 119.700 120.281 -0.581 1 1 909 . 11 1 1 A 76 76 VAL H H 76 8.120 7.444 0.676 1 1 910 . 11 1 1 A 76 76 VAL HA H 76 3.830 3.765 0.065 1 1 918 . 11 1 1 A 76 76 VAL CA C 76 64.200 65.573 -1.373 1 1 919 . 11 1 1 A 76 76 VAL CB C 76 31.600 31.932 -0.332 1 1 922 . 11 1 1 A 76 76 VAL N N 76 116.600 118.921 -2.321 1 1 923 . 11 1 1 A 77 77 GLN H H 77 7.950 8.459 -0.509 1 1 924 . 11 1 1 A 77 77 GLN HA H 77 4.140 4.032 0.108 1 1 931 . 11 1 1 A 77 77 GLN CA C 77 57.400 58.838 -1.438 1 1 932 . 11 1 1 A 77 77 GLN CB C 77 28.500 28.157 0.343 1 1 934 . 11 1 1 A 77 77 GLN N N 77 119.700 118.420 1.280 1 1 936 . 11 1 1 A 78 78 ARG H H 78 7.880 7.941 -0.061 1 1 937 . 11 1 1 A 78 78 ARG HA H 78 4.200 4.196 0.004 1 1 944 . 11 1 1 A 78 78 ARG CA C 78 57.200 58.731 -1.531 1 1 945 . 11 1 1 A 78 78 ARG CB C 78 30.100 30.071 0.029 1 1 948 . 11 1 1 A 78 78 ARG N N 78 119.700 118.541 1.159 1 1 949 . 11 1 1 A 79 79 LEU H H 79 8.060 7.512 0.548 1 1 950 . 11 1 1 A 79 79 LEU HA H 79 4.210 4.573 -0.363 1 1 960 . 11 1 1 A 79 79 LEU CA C 79 55.700 54.897 0.803 1 1 961 . 11 1 1 A 79 79 LEU CB C 79 41.900 42.467 -0.567 1 1 965 . 11 1 1 A 79 79 LEU N N 79 121.100 115.332 5.768 1 1 966 . 11 1 1 A 80 80 GLU H H 80 8.120 7.656 0.464 1 1 967 . 11 1 1 A 80 80 GLU HA H 80 4.160 4.158 0.002 1 1 972 . 11 1 1 A 80 80 GLU CA C 80 56.700 55.855 0.845 1 1 973 . 11 1 1 A 80 80 GLU CB C 80 29.900 30.366 -0.466 1 1 975 . 11 1 1 A 80 80 GLU N N 80 119.500 121.201 -1.701 1 1 976 . 11 1 1 A 81 81 HIS H H 81 8.080 8.661 -0.581 1 1 1 . 12 1 1 A 3 3 MET H H 3 8.510 8.477 0.033 1 1 2 . 12 1 1 A 3 3 MET HA H 3 4.470 4.741 -0.271 1 1 7 . 12 1 1 A 3 3 MET CA C 3 55.200 54.951 0.249 1 1 8 . 12 1 1 A 3 3 MET CB C 3 33.400 34.275 -0.875 1 1 10 . 12 1 1 A 3 3 MET N N 3 122.300 122.987 -0.687 1 1 11 . 12 1 1 A 4 4 LYS H H 4 8.510 8.298 0.212 1 1 12 . 12 1 1 A 4 4 LYS HA H 4 4.330 4.347 -0.017 1 1 21 . 12 1 1 A 4 4 LYS CA C 4 56.000 57.084 -1.084 1 1 22 . 12 1 1 A 4 4 LYS CB C 4 32.800 32.598 0.202 1 1 26 . 12 1 1 A 4 4 LYS N N 4 123.000 126.980 -3.980 1 1 27 . 12 1 1 A 5 5 THR H H 5 7.980 8.354 -0.374 1 1 28 . 12 1 1 A 5 5 THR HA H 5 4.170 4.330 -0.160 1 1 33 . 12 1 1 A 5 5 THR CA C 5 62.100 63.137 -1.037 1 1 34 . 12 1 1 A 5 5 THR CB C 5 69.300 69.578 -0.278 1 1 36 . 12 1 1 A 5 5 THR N N 5 115.200 121.392 -6.192 1 1 37 . 12 1 1 A 6 6 LYS H H 6 8.280 8.536 -0.256 1 1 38 . 12 1 1 A 6 6 LYS HA H 6 4.380 4.680 -0.300 1 1 47 . 12 1 1 A 6 6 LYS CA C 6 55.200 54.860 0.340 1 1 48 . 12 1 1 A 6 6 LYS CB C 6 35.800 34.545 1.255 1 1 52 . 12 1 1 A 6 6 LYS N N 6 124.200 126.102 -1.902 1 1 53 . 12 1 1 A 7 7 ILE H H 7 8.280 8.041 0.239 1 1 54 . 12 1 1 A 7 7 ILE HA H 7 4.490 5.121 -0.631 1 1 64 . 12 1 1 A 7 7 ILE CA C 7 59.700 59.896 -0.196 1 1 65 . 12 1 1 A 7 7 ILE CB C 7 38.500 40.714 -2.214 1 1 69 . 12 1 1 A 7 7 ILE N N 7 120.100 120.317 -0.217 1 1 70 . 12 1 1 A 8 8 PHE H H 8 8.940 9.532 -0.592 1 1 71 . 12 1 1 A 8 8 PHE HA H 8 5.280 5.405 -0.125 1 1 79 . 12 1 1 A 8 8 PHE CA C 8 55.800 56.085 -0.285 1 1 80 . 12 1 1 A 8 8 PHE CB C 8 42.600 42.435 0.165 1 1 84 . 12 1 1 A 8 8 PHE N N 8 122.300 124.955 -2.655 1 1 85 . 12 1 1 A 9 9 ARG H H 9 9.590 9.203 0.387 1 1 86 . 12 1 1 A 9 9 ARG HA H 9 5.080 4.687 0.393 1 1 93 . 12 1 1 A 9 9 ARG CA C 9 54.900 55.685 -0.785 1 1 94 . 12 1 1 A 9 9 ARG CB C 9 32.700 31.343 1.357 1 1 97 . 12 1 1 A 9 9 ARG N N 9 122.700 124.243 -1.543 1 1 98 . 12 1 1 A 10 10 VAL H H 10 9.660 9.116 0.544 1 1 99 . 12 1 1 A 10 10 VAL HA H 10 5.010 4.733 0.277 1 1 107 . 12 1 1 A 10 10 VAL CA C 10 60.000 61.750 -1.750 1 1 108 . 12 1 1 A 10 10 VAL CB C 10 34.100 32.862 1.238 1 1 111 . 12 1 1 A 10 10 VAL N N 10 129.100 127.562 1.538 1 1 112 . 12 1 1 A 11 11 LYS H H 11 8.930 9.209 -0.279 1 1 113 . 12 1 1 A 11 11 LYS HA H 11 5.040 5.192 -0.152 1 1 122 . 12 1 1 A 11 11 LYS CA C 11 53.600 54.358 -0.758 1 1 123 . 12 1 1 A 11 11 LYS CB C 11 36.300 35.191 1.109 1 1 127 . 12 1 1 A 11 11 LYS N N 11 124.500 128.127 -3.627 1 1 128 . 12 1 1 A 12 12 GLY H H 12 7.130 7.567 -0.437 1 1 129 . 12 1 1 A 12 12 GLY HA2 H 12 3.820 3.936 -0.116 1 1 130 . 12 1 1 A 12 12 GLY HA3 H 12 4.270 4.127 0.143 1 1 131 . 12 1 1 A 12 12 GLY CA C 12 45.900 45.507 0.393 1 1 132 . 12 1 1 A 12 12 GLY N N 12 108.500 112.166 -3.666 1 1 133 . 12 1 1 A 13 13 LYS H H 13 9.070 8.727 0.343 1 1 134 . 12 1 1 A 13 13 LYS HA H 13 5.520 5.428 0.092 1 1 143 . 12 1 1 A 13 13 LYS CA C 13 54.300 54.923 -0.623 1 1 144 . 12 1 1 A 13 13 LYS CB C 13 38.300 36.434 1.866 1 1 148 . 12 1 1 A 13 13 LYS N N 13 121.300 120.484 0.816 1 1 149 . 12 1 1 A 14 14 PHE H H 14 9.370 8.955 0.415 1 1 150 . 12 1 1 A 14 14 PHE HA H 14 5.610 5.848 -0.238 1 1 158 . 12 1 1 A 14 14 PHE CA C 14 54.600 55.016 -0.416 1 1 159 . 12 1 1 A 14 14 PHE CB C 14 42.000 42.423 -0.423 1 1 163 . 12 1 1 A 14 14 PHE N N 14 118.100 119.328 -1.228 1 1 164 . 12 1 1 A 15 15 LEU H H 15 8.110 9.211 -1.101 1 1 165 . 12 1 1 A 15 15 LEU HA H 15 4.540 4.721 -0.181 1 1 175 . 12 1 1 A 15 15 LEU CA C 15 54.400 54.182 0.218 1 1 176 . 12 1 1 A 15 15 LEU CB C 15 43.200 43.288 -0.088 1 1 180 . 12 1 1 A 15 15 LEU N N 15 123.800 123.374 0.426 1 1 181 . 12 1 1 A 16 16 MET H H 16 8.440 8.968 -0.528 1 1 182 . 12 1 1 A 16 16 MET HA H 16 4.640 4.971 -0.331 1 1 190 . 12 1 1 A 16 16 MET CA C 16 53.800 54.079 -0.279 1 1 191 . 12 1 1 A 16 16 MET CB C 16 33.300 34.118 -0.818 1 1 194 . 12 1 1 A 16 16 MET N N 16 126.800 127.486 -0.686 1 1 195 . 12 1 1 A 17 17 GLY H H 17 8.840 9.170 -0.330 1 1 196 . 12 1 1 A 17 17 GLY HA2 H 17 4.040 3.886 0.154 1 1 197 . 12 1 1 A 17 17 GLY HA3 H 17 3.640 3.887 -0.247 1 1 198 . 12 1 1 A 17 17 GLY CA C 17 47.200 46.773 0.427 1 1 199 . 12 1 1 A 17 17 GLY N N 17 116.800 114.078 2.722 1 1 200 . 12 1 1 A 18 18 ASP H H 18 8.590 8.607 -0.017 1 1 201 . 12 1 1 A 18 18 ASP HA H 18 4.570 4.344 0.226 1 1 204 . 12 1 1 A 18 18 ASP CA C 18 53.600 55.516 -1.916 1 1 205 . 12 1 1 A 18 18 ASP CB C 18 40.800 40.742 0.058 1 1 206 . 12 1 1 A 18 18 ASP N N 18 124.100 116.836 7.264 1 1 207 . 12 1 1 A 19 19 LYS H H 19 7.700 7.731 -0.031 1 1 208 . 12 1 1 A 19 19 LYS HA H 19 4.520 4.645 -0.125 1 1 217 . 12 1 1 A 19 19 LYS CA C 19 54.600 54.956 -0.356 1 1 218 . 12 1 1 A 19 19 LYS CB C 19 34.800 34.161 0.639 1 1 222 . 12 1 1 A 19 19 LYS N N 19 119.900 120.594 -0.694 1 1 223 . 12 1 1 A 20 20 LEU H H 20 8.490 8.956 -0.466 1 1 224 . 12 1 1 A 20 20 LEU HA H 20 4.520 4.750 -0.230 1 1 234 . 12 1 1 A 20 20 LEU CA C 20 54.300 54.092 0.208 1 1 235 . 12 1 1 A 20 20 LEU CB C 20 42.300 41.518 0.782 1 1 239 . 12 1 1 A 20 20 LEU N N 20 125.400 125.754 -0.354 1 1 240 . 12 1 1 A 21 21 GLN H H 21 9.000 8.239 0.761 1 1 241 . 12 1 1 A 21 21 GLN HA H 21 4.870 4.625 0.245 1 1 248 . 12 1 1 A 21 21 GLN CA C 21 51.300 51.977 -0.677 1 1 249 . 12 1 1 A 21 21 GLN CB C 21 30.600 29.662 0.938 1 1 251 . 12 1 1 A 21 21 GLN N N 21 125.900 123.952 1.948 1 1 253 . 12 1 1 A 22 22 PRO HA H 22 5.160 5.418 -0.258 1 1 260 . 12 1 1 A 22 22 PRO CA C 22 61.900 62.487 -0.587 1 1 261 . 12 1 1 A 22 22 PRO CB C 22 32.600 33.106 -0.506 1 1 264 . 12 1 1 A 23 23 PHE H H 23 8.310 8.985 -0.675 1 1 265 . 12 1 1 A 23 23 PHE HA H 23 5.200 5.371 -0.171 1 1 273 . 12 1 1 A 23 23 PHE CA C 23 56.900 56.099 0.801 1 1 274 . 12 1 1 A 23 23 PHE CB C 23 42.900 42.586 0.314 1 1 278 . 12 1 1 A 23 23 PHE N N 23 116.600 118.011 -1.411 1 1 279 . 12 1 1 A 24 24 THR H H 24 8.470 8.953 -0.483 1 1 280 . 12 1 1 A 24 24 THR HA H 24 5.150 5.183 -0.033 1 1 285 . 12 1 1 A 24 24 THR CA C 24 61.700 61.485 0.215 1 1 286 . 12 1 1 A 24 24 THR CB C 24 71.200 70.189 1.011 1 1 288 . 12 1 1 A 24 24 THR N N 24 117.200 115.419 1.781 1 1 289 . 12 1 1 A 25 25 LYS H H 25 9.660 9.500 0.160 1 1 290 . 12 1 1 A 25 25 LYS HA H 25 4.920 4.884 0.036 1 1 299 . 12 1 1 A 25 25 LYS CA C 25 53.800 55.536 -1.736 1 1 300 . 12 1 1 A 25 25 LYS CB C 25 36.900 33.687 3.213 1 1 304 . 12 1 1 A 25 25 LYS N N 25 127.300 126.930 0.370 1 1 305 . 12 1 1 A 26 26 GLU H H 26 8.830 9.038 -0.208 1 1 306 . 12 1 1 A 26 26 GLU HA H 26 5.550 4.833 0.717 1 1 311 . 12 1 1 A 26 26 GLU CA C 26 54.200 55.747 -1.547 1 1 312 . 12 1 1 A 26 26 GLU CB C 26 31.600 30.418 1.182 1 1 314 . 12 1 1 A 26 26 GLU N N 26 124.200 124.457 -0.257 1 1 315 . 12 1 1 A 27 27 LEU H H 27 9.080 8.718 0.362 1 1 316 . 12 1 1 A 27 27 LEU HA H 27 4.670 5.119 -0.449 1 1 326 . 12 1 1 A 27 27 LEU CA C 27 54.500 53.109 1.391 1 1 327 . 12 1 1 A 27 27 LEU CB C 27 45.100 45.946 -0.846 1 1 331 . 12 1 1 A 27 27 LEU N N 27 119.900 120.500 -0.600 1 1 332 . 12 1 1 A 28 28 ASN H H 28 8.580 8.854 -0.274 1 1 333 . 12 1 1 A 28 28 ASN HA H 28 5.590 5.796 -0.206 1 1 338 . 12 1 1 A 28 28 ASN CA C 28 51.800 51.842 -0.042 1 1 339 . 12 1 1 A 28 28 ASN CB C 28 39.800 40.096 -0.296 1 1 340 . 12 1 1 A 28 28 ASN N N 28 118.300 117.548 0.752 1 1 342 . 12 1 1 A 29 29 ALA H H 29 8.860 8.780 0.080 1 1 343 . 12 1 1 A 29 29 ALA HA H 29 4.540 4.804 -0.264 1 1 347 . 12 1 1 A 29 29 ALA CA C 29 51.700 51.635 0.065 1 1 348 . 12 1 1 A 29 29 ALA CB C 29 21.700 22.683 -0.983 1 1 349 . 12 1 1 A 29 29 ALA N N 29 123.700 120.843 2.857 1 1 350 . 12 1 1 A 30 30 ILE H H 30 8.790 8.612 0.178 1 1 351 . 12 1 1 A 30 30 ILE HA H 30 4.220 4.090 0.130 1 1 361 . 12 1 1 A 30 30 ILE CA C 30 62.700 63.041 -0.341 1 1 362 . 12 1 1 A 30 30 ILE CB C 30 38.200 38.666 -0.466 1 1 366 . 12 1 1 A 30 30 ILE N N 30 118.700 120.638 -1.938 1 1 367 . 12 1 1 A 31 31 ARG H H 31 7.570 7.732 -0.162 1 1 368 . 12 1 1 A 31 31 ARG HA H 31 4.710 4.666 0.044 1 1 375 . 12 1 1 A 31 31 ARG CA C 31 54.000 54.428 -0.428 1 1 376 . 12 1 1 A 31 31 ARG CB C 31 32.700 32.086 0.614 1 1 379 . 12 1 1 A 31 31 ARG N N 31 114.200 117.140 -2.940 1 1 380 . 12 1 1 A 32 32 GLU H H 32 9.230 8.911 0.319 1 1 381 . 12 1 1 A 32 32 GLU HA H 32 2.910 3.497 -0.587 1 1 386 . 12 1 1 A 32 32 GLU CA C 32 59.600 59.278 0.322 1 1 387 . 12 1 1 A 32 32 GLU CB C 32 29.200 29.209 -0.009 1 1 389 . 12 1 1 A 32 32 GLU N N 32 123.600 119.617 3.983 1 1 390 . 12 1 1 A 33 33 GLU H H 33 9.420 8.388 1.032 1 1 391 . 12 1 1 A 33 33 GLU HA H 33 4.040 4.216 -0.176 1 1 396 . 12 1 1 A 33 33 GLU CA C 33 59.600 59.324 0.276 1 1 397 . 12 1 1 A 33 33 GLU CB C 33 28.800 29.353 -0.553 1 1 399 . 12 1 1 A 33 33 GLU N N 33 115.500 120.675 -5.175 1 1 400 . 12 1 1 A 34 34 GLU H H 34 7.410 7.813 -0.403 1 1 401 . 12 1 1 A 34 34 GLU HA H 34 4.200 4.058 0.142 1 1 406 . 12 1 1 A 34 34 GLU CA C 34 57.200 59.191 -1.991 1 1 407 . 12 1 1 A 34 34 GLU CB C 34 30.700 29.418 1.282 1 1 409 . 12 1 1 A 34 34 GLU N N 34 116.100 119.771 -3.671 1 1 410 . 12 1 1 A 35 35 ILE H H 35 7.600 7.463 0.137 1 1 411 . 12 1 1 A 35 35 ILE HA H 35 3.300 3.551 -0.251 1 1 421 . 12 1 1 A 35 35 ILE CA C 35 63.900 65.412 -1.512 1 1 422 . 12 1 1 A 35 35 ILE CB C 35 37.300 37.561 -0.261 1 1 426 . 12 1 1 A 35 35 ILE N N 35 116.400 120.366 -3.966 1 1 427 . 12 1 1 A 36 36 TYR H H 36 6.790 7.381 -0.591 1 1 428 . 12 1 1 A 36 36 TYR HA H 36 3.350 3.799 -0.449 1 1 435 . 12 1 1 A 36 36 TYR CA C 36 62.200 60.817 1.383 1 1 436 . 12 1 1 A 36 36 TYR CB C 36 37.000 38.293 -1.293 1 1 439 . 12 1 1 A 36 36 TYR N N 36 115.800 119.870 -4.070 1 1 440 . 12 1 1 A 37 37 GLU H H 37 8.290 7.854 0.436 1 1 441 . 12 1 1 A 37 37 GLU HA H 37 4.120 3.939 0.181 1 1 446 . 12 1 1 A 37 37 GLU CA C 37 59.100 60.126 -1.026 1 1 447 . 12 1 1 A 37 37 GLU CB C 37 28.800 29.513 -0.713 1 1 449 . 12 1 1 A 37 37 GLU N N 37 115.600 119.113 -3.513 1 1 450 . 12 1 1 A 38 38 ARG H H 38 7.510 7.989 -0.479 1 1 451 . 12 1 1 A 38 38 ARG HA H 38 4.070 4.108 -0.038 1 1 458 . 12 1 1 A 38 38 ARG CA C 38 58.500 59.011 -0.511 1 1 459 . 12 1 1 A 38 38 ARG CB C 38 29.600 29.941 -0.341 1 1 462 . 12 1 1 A 38 38 ARG N N 38 118.100 119.430 -1.330 1 1 463 . 12 1 1 A 39 39 LEU H H 39 8.150 8.118 0.032 1 1 464 . 12 1 1 A 39 39 LEU HA H 39 3.850 4.055 -0.205 1 1 474 . 12 1 1 A 39 39 LEU CA C 39 57.400 58.060 -0.660 1 1 475 . 12 1 1 A 39 39 LEU CB C 39 41.100 41.893 -0.793 1 1 479 . 12 1 1 A 39 39 LEU N N 39 120.800 119.079 1.721 1 1 480 . 12 1 1 A 40 40 TYR H H 40 8.730 8.044 0.686 1 1 481 . 12 1 1 A 40 40 TYR HA H 40 4.480 4.477 0.003 1 1 488 . 12 1 1 A 40 40 TYR CA C 40 59.700 60.142 -0.442 1 1 489 . 12 1 1 A 40 40 TYR CB C 40 36.400 37.419 -1.019 1 1 492 . 12 1 1 A 40 40 TYR N N 40 117.900 118.804 -0.904 1 1 493 . 12 1 1 A 41 41 SER H H 41 8.350 8.252 0.098 1 1 494 . 12 1 1 A 41 41 SER HA H 41 4.340 4.160 0.180 1 1 497 . 12 1 1 A 41 41 SER CA C 41 61.400 61.808 -0.408 1 1 498 . 12 1 1 A 41 41 SER CB C 41 62.600 63.019 -0.419 1 1 499 . 12 1 1 A 41 41 SER N N 41 115.500 115.959 -0.459 1 1 500 . 12 1 1 A 42 42 GLU H H 42 7.860 8.398 -0.538 1 1 501 . 12 1 1 A 42 42 GLU HA H 42 4.070 3.970 0.100 1 1 506 . 12 1 1 A 42 42 GLU CA C 42 59.200 59.457 -0.257 1 1 507 . 12 1 1 A 42 42 GLU CB C 42 28.900 29.227 -0.327 1 1 509 . 12 1 1 A 42 42 GLU N N 42 123.300 121.089 2.211 1 1 510 . 12 1 1 A 43 43 PHE H H 43 8.440 8.917 -0.477 1 1 511 . 12 1 1 A 43 43 PHE HA H 43 4.150 4.317 -0.167 1 1 519 . 12 1 1 A 43 43 PHE CA C 43 61.700 59.294 2.406 1 1 520 . 12 1 1 A 43 43 PHE CB C 43 37.700 37.942 -0.242 1 1 524 . 12 1 1 A 43 43 PHE N N 43 117.200 119.069 -1.869 1 1 525 . 12 1 1 A 44 44 GLY H H 44 8.360 8.689 -0.329 1 1 526 . 12 1 1 A 44 44 GLY HA2 H 44 3.930 3.949 -0.019 1 1 527 . 12 1 1 A 44 44 GLY HA3 H 44 3.930 3.953 -0.023 1 1 528 . 12 1 1 A 44 44 GLY CA C 44 47.100 47.129 -0.029 1 1 529 . 12 1 1 A 44 44 GLY N N 44 107.400 107.929 -0.529 1 1 530 . 12 1 1 A 45 45 SER H H 45 8.150 8.033 0.117 1 1 531 . 12 1 1 A 45 45 SER HA H 45 4.300 4.425 -0.125 1 1 534 . 12 1 1 A 45 45 SER CA C 45 60.400 61.569 -1.169 1 1 535 . 12 1 1 A 45 45 SER CB C 45 63.000 63.762 -0.762 1 1 536 . 12 1 1 A 45 45 SER N N 45 116.100 118.512 -2.412 1 1 537 . 12 1 1 A 46 46 LYS H H 46 8.330 8.163 0.167 1 1 538 . 12 1 1 A 46 46 LYS HA H 46 4.090 4.072 0.018 1 1 547 . 12 1 1 A 46 46 LYS CA C 46 57.800 58.324 -0.524 1 1 548 . 12 1 1 A 46 46 LYS CB C 46 32.400 31.430 0.970 1 1 552 . 12 1 1 A 46 46 LYS N N 46 119.300 118.765 0.535 1 1 553 . 12 1 1 A 47 47 HIS H H 47 7.020 7.461 -0.441 1 1 554 . 12 1 1 A 47 47 HIS HA H 47 4.870 4.566 0.304 1 1 558 . 12 1 1 A 47 47 HIS CA C 47 55.000 55.822 -0.822 1 1 559 . 12 1 1 A 47 47 HIS CB C 47 31.400 30.605 0.795 1 1 561 . 12 1 1 A 47 47 HIS N N 47 112.700 116.847 -4.147 1 1 562 . 12 1 1 A 48 48 ARG H H 48 7.470 7.654 -0.184 1 1 563 . 12 1 1 A 48 48 ARG HA H 48 4.220 4.037 0.183 1 1 570 . 12 1 1 A 48 48 ARG CA C 48 56.800 57.343 -0.543 1 1 571 . 12 1 1 A 48 48 ARG CB C 48 26.600 26.999 -0.399 1 1 574 . 12 1 1 A 48 48 ARG N N 48 115.600 116.020 -0.420 1 1 575 . 12 1 1 A 49 49 VAL H H 49 7.620 8.088 -0.468 1 1 576 . 12 1 1 A 49 49 VAL HA H 49 4.630 4.323 0.307 1 1 584 . 12 1 1 A 49 49 VAL CA C 49 58.500 59.291 -0.791 1 1 585 . 12 1 1 A 49 49 VAL CB C 49 33.800 32.760 1.040 1 1 588 . 12 1 1 A 49 49 VAL N N 49 119.500 120.044 -0.544 1 1 589 . 12 1 1 A 50 50 PRO HA H 50 4.530 4.571 -0.041 1 1 596 . 12 1 1 A 50 50 PRO CA C 50 61.700 62.646 -0.946 1 1 597 . 12 1 1 A 50 50 PRO CB C 50 32.300 32.681 -0.381 1 1 600 . 12 1 1 A 51 51 ARG H H 51 8.200 8.447 -0.247 1 1 601 . 12 1 1 A 51 51 ARG HA H 51 3.750 3.768 -0.018 1 1 608 . 12 1 1 A 51 51 ARG CA C 51 59.100 58.662 0.438 1 1 609 . 12 1 1 A 51 51 ARG CB C 51 29.200 29.282 -0.082 1 1 612 . 12 1 1 A 51 51 ARG N N 51 120.200 122.588 -2.388 1 1 613 . 12 1 1 A 52 52 SER H H 52 7.840 7.861 -0.021 1 1 614 . 12 1 1 A 52 52 SER HA H 52 4.170 4.174 -0.004 1 1 617 . 12 1 1 A 52 52 SER CA C 52 59.400 61.233 -1.833 1 1 618 . 12 1 1 A 52 52 SER CB C 52 62.200 62.980 -0.780 1 1 619 . 12 1 1 A 52 52 SER N N 52 110.900 117.059 -6.159 1 1 620 . 12 1 1 A 53 53 LYS H H 53 7.930 7.488 0.442 1 1 621 . 12 1 1 A 53 53 LYS HA H 53 4.470 4.345 0.125 1 1 630 . 12 1 1 A 53 53 LYS CA C 53 55.100 56.285 -1.185 1 1 631 . 12 1 1 A 53 53 LYS CB C 53 32.500 33.120 -0.620 1 1 635 . 12 1 1 A 53 53 LYS N N 53 120.400 117.696 2.704 1 1 636 . 12 1 1 A 54 54 VAL H H 54 7.460 7.618 -0.158 1 1 637 . 12 1 1 A 54 54 VAL HA H 54 4.150 4.515 -0.365 1 1 645 . 12 1 1 A 54 54 VAL CA C 54 62.300 61.263 1.037 1 1 646 . 12 1 1 A 54 54 VAL CB C 54 33.100 33.353 -0.253 1 1 649 . 12 1 1 A 54 54 VAL N N 54 120.300 120.098 0.202 1 1 650 . 12 1 1 A 55 55 LYS H H 55 9.260 9.247 0.013 1 1 651 . 12 1 1 A 55 55 LYS HA H 55 4.760 5.174 -0.414 1 1 660 . 12 1 1 A 55 55 LYS CA C 55 54.000 54.726 -0.726 1 1 661 . 12 1 1 A 55 55 LYS CB C 55 33.600 35.825 -2.225 1 1 665 . 12 1 1 A 55 55 LYS N N 55 128.300 128.109 0.191 1 1 666 . 12 1 1 A 56 56 ILE H H 56 8.910 8.944 -0.034 1 1 667 . 12 1 1 A 56 56 ILE HA H 56 3.840 4.181 -0.341 1 1 677 . 12 1 1 A 56 56 ILE CA C 56 63.100 61.130 1.970 1 1 678 . 12 1 1 A 56 56 ILE CB C 56 37.900 38.252 -0.352 1 1 682 . 12 1 1 A 56 56 ILE N N 56 127.100 127.824 -0.724 1 1 683 . 12 1 1 A 57 57 GLU H H 57 9.080 9.130 -0.050 1 1 684 . 12 1 1 A 57 57 GLU HA H 57 4.480 4.746 -0.266 1 1 689 . 12 1 1 A 57 57 GLU CA C 57 57.100 56.876 0.224 1 1 690 . 12 1 1 A 57 57 GLU CB C 57 31.600 32.258 -0.658 1 1 692 . 12 1 1 A 57 57 GLU N N 57 126.800 126.244 0.556 1 1 693 . 12 1 1 A 58 58 GLU H H 58 8.090 8.075 0.015 1 1 694 . 12 1 1 A 58 58 GLU HA H 58 4.650 4.940 -0.290 1 1 699 . 12 1 1 A 58 58 GLU CA C 58 55.900 55.727 0.173 1 1 700 . 12 1 1 A 58 58 GLU CB C 58 33.700 33.069 0.631 1 1 702 . 12 1 1 A 58 58 GLU N N 58 118.200 120.144 -1.944 1 1 703 . 12 1 1 A 59 59 ILE H H 59 8.530 9.116 -0.586 1 1 704 . 12 1 1 A 59 59 ILE HA H 59 4.670 4.842 -0.172 1 1 714 . 12 1 1 A 59 59 ILE CA C 59 61.100 60.493 0.607 1 1 715 . 12 1 1 A 59 59 ILE CB C 59 41.000 39.939 1.061 1 1 719 . 12 1 1 A 59 59 ILE N N 59 122.900 127.120 -4.220 1 1 720 . 12 1 1 A 60 60 GLU H H 60 8.900 8.730 0.170 1 1 721 . 12 1 1 A 60 60 GLU HA H 60 4.850 5.093 -0.243 1 1 726 . 12 1 1 A 60 60 GLU CA C 60 54.100 54.338 -0.238 1 1 727 . 12 1 1 A 60 60 GLU CB C 60 33.500 33.114 0.386 1 1 729 . 12 1 1 A 60 60 GLU N N 60 126.500 125.879 0.621 1 1 730 . 12 1 1 A 61 61 GLU H H 61 8.970 8.697 0.273 1 1 731 . 12 1 1 A 61 61 GLU HA H 61 4.460 4.791 -0.331 1 1 736 . 12 1 1 A 61 61 GLU CA C 61 56.000 55.641 0.359 1 1 737 . 12 1 1 A 61 61 GLU CB C 61 29.300 31.496 -2.196 1 1 739 . 12 1 1 A 61 61 GLU N N 61 127.000 122.932 4.068 1 1 740 . 12 1 1 A 62 62 ILE H H 62 8.450 8.850 -0.400 1 1 741 . 12 1 1 A 62 62 ILE HA H 62 4.680 5.018 -0.338 1 1 751 . 12 1 1 A 62 62 ILE CA C 62 59.000 58.754 0.246 1 1 752 . 12 1 1 A 62 62 ILE CB C 62 40.700 42.051 -1.351 1 1 756 . 12 1 1 A 62 62 ILE N N 62 121.200 121.243 -0.043 1 1 757 . 12 1 1 A 63 63 SER H H 63 8.450 8.798 -0.348 1 1 758 . 12 1 1 A 63 63 SER HA H 63 4.790 4.739 0.051 1 1 761 . 12 1 1 A 63 63 SER CA C 63 55.900 56.677 -0.777 1 1 762 . 12 1 1 A 63 63 SER CB C 63 63.400 63.404 -0.004 1 1 763 . 12 1 1 A 63 63 SER N N 63 117.300 118.130 -0.830 1 1 764 . 12 1 1 A 64 64 PRO HA H 64 4.030 4.196 -0.166 1 1 771 . 12 1 1 A 64 64 PRO CA C 64 65.100 65.594 -0.494 1 1 772 . 12 1 1 A 64 64 PRO CB C 64 31.600 31.872 -0.272 1 1 775 . 12 1 1 A 65 65 GLU H H 65 8.500 9.107 -0.607 1 1 776 . 12 1 1 A 65 65 GLU HA H 65 4.050 4.047 0.003 1 1 781 . 12 1 1 A 65 65 GLU CA C 65 58.200 59.308 -1.108 1 1 782 . 12 1 1 A 65 65 GLU CB C 65 28.900 28.683 0.217 1 1 784 . 12 1 1 A 65 65 GLU N N 65 114.800 116.523 -1.723 1 1 785 . 12 1 1 A 66 66 GLU H H 66 7.860 7.626 0.234 1 1 786 . 12 1 1 A 66 66 GLU HA H 66 4.220 4.320 -0.100 1 1 791 . 12 1 1 A 66 66 GLU CA C 66 55.800 57.903 -2.103 1 1 792 . 12 1 1 A 66 66 GLU CB C 66 31.100 30.304 0.796 1 1 794 . 12 1 1 A 66 66 GLU N N 66 118.200 117.564 0.636 1 1 795 . 12 1 1 A 67 67 VAL H H 67 7.030 6.917 0.113 1 1 796 . 12 1 1 A 67 67 VAL HA H 67 3.600 3.895 -0.295 1 1 804 . 12 1 1 A 67 67 VAL CA C 67 63.100 63.310 -0.210 1 1 805 . 12 1 1 A 67 67 VAL CB C 67 32.400 31.875 0.525 1 1 808 . 12 1 1 A 67 67 VAL N N 67 120.700 120.539 0.161 1 1 809 . 12 1 1 A 68 68 GLN H H 68 10.280 8.877 1.403 1 1 810 . 12 1 1 A 68 68 GLN HA H 68 4.330 4.371 -0.041 1 1 817 . 12 1 1 A 68 68 GLN CA C 68 55.500 56.547 -1.047 1 1 818 . 12 1 1 A 68 68 GLN CB C 68 30.600 29.011 1.589 1 1 820 . 12 1 1 A 68 68 GLN N N 68 127.700 126.797 0.903 1 1 822 . 12 1 1 A 69 69 ASP H H 69 8.860 7.861 0.999 1 1 823 . 12 1 1 A 69 69 ASP HA H 69 4.760 4.880 -0.120 1 1 826 . 12 1 1 A 69 69 ASP CA C 69 52.100 50.913 1.187 1 1 827 . 12 1 1 A 69 69 ASP CB C 69 42.000 41.788 0.212 1 1 828 . 12 1 1 A 69 69 ASP N N 69 125.600 122.914 2.686 1 1 829 . 12 1 1 A 70 70 PRO HA H 70 4.170 4.403 -0.233 1 1 836 . 12 1 1 A 70 70 PRO CA C 70 64.600 64.384 0.216 1 1 837 . 12 1 1 A 70 70 PRO CB C 70 32.200 32.061 0.139 1 1 840 . 12 1 1 A 71 71 VAL H H 71 8.250 6.951 1.299 1 1 841 . 12 1 1 A 71 71 VAL HA H 71 3.740 3.800 -0.060 1 1 849 . 12 1 1 A 71 71 VAL CA C 71 65.400 65.474 -0.074 1 1 850 . 12 1 1 A 71 71 VAL CB C 71 31.300 31.751 -0.451 1 1 853 . 12 1 1 A 71 71 VAL N N 71 120.900 116.465 4.435 1 1 854 . 12 1 1 A 72 72 VAL H H 72 7.490 8.060 -0.570 1 1 855 . 12 1 1 A 72 72 VAL HA H 72 3.660 3.497 0.163 1 1 863 . 12 1 1 A 72 72 VAL CA C 72 65.100 66.884 -1.784 1 1 864 . 12 1 1 A 72 72 VAL CB C 72 31.400 31.401 -0.001 1 1 867 . 12 1 1 A 72 72 VAL N N 72 122.000 119.836 2.164 1 1 868 . 12 1 1 A 73 73 LYS H H 73 8.440 8.012 0.428 1 1 869 . 12 1 1 A 73 73 LYS HA H 73 3.730 3.890 -0.160 1 1 878 . 12 1 1 A 73 73 LYS CA C 73 59.200 59.396 -0.196 1 1 879 . 12 1 1 A 73 73 LYS CB C 73 32.600 32.328 0.272 1 1 883 . 12 1 1 A 73 73 LYS N N 73 120.600 120.290 0.310 1 1 884 . 12 1 1 A 74 74 ALA H H 74 7.460 7.619 -0.159 1 1 885 . 12 1 1 A 74 74 ALA HA H 74 4.120 4.097 0.023 1 1 889 . 12 1 1 A 74 74 ALA CA C 74 53.900 55.075 -1.175 1 1 890 . 12 1 1 A 74 74 ALA CB C 74 17.900 18.453 -0.553 1 1 891 . 12 1 1 A 74 74 ALA N N 74 119.000 121.022 -2.022 1 1 892 . 12 1 1 A 75 75 LEU H H 75 7.600 8.080 -0.480 1 1 893 . 12 1 1 A 75 75 LEU HA H 75 4.130 4.072 0.058 1 1 903 . 12 1 1 A 75 75 LEU CA C 75 57.200 57.633 -0.433 1 1 904 . 12 1 1 A 75 75 LEU CB C 75 41.900 41.633 0.267 1 1 908 . 12 1 1 A 75 75 LEU N N 75 119.700 120.393 -0.693 1 1 909 . 12 1 1 A 76 76 VAL H H 76 8.120 7.940 0.180 1 1 910 . 12 1 1 A 76 76 VAL HA H 76 3.830 3.695 0.135 1 1 918 . 12 1 1 A 76 76 VAL CA C 76 64.200 66.224 -2.024 1 1 919 . 12 1 1 A 76 76 VAL CB C 76 31.600 31.784 -0.184 1 1 922 . 12 1 1 A 76 76 VAL N N 76 116.600 118.856 -2.256 1 1 923 . 12 1 1 A 77 77 GLN H H 77 7.950 8.403 -0.453 1 1 924 . 12 1 1 A 77 77 GLN HA H 77 4.140 4.269 -0.129 1 1 931 . 12 1 1 A 77 77 GLN CA C 77 57.400 57.924 -0.524 1 1 932 . 12 1 1 A 77 77 GLN CB C 77 28.500 28.809 -0.309 1 1 934 . 12 1 1 A 77 77 GLN N N 77 119.700 117.202 2.498 1 1 936 . 12 1 1 A 78 78 ARG H H 78 7.880 8.105 -0.225 1 1 937 . 12 1 1 A 78 78 ARG HA H 78 4.200 4.118 0.082 1 1 944 . 12 1 1 A 78 78 ARG CA C 78 57.200 58.792 -1.592 1 1 945 . 12 1 1 A 78 78 ARG CB C 78 30.100 29.782 0.318 1 1 948 . 12 1 1 A 78 78 ARG N N 78 119.700 119.118 0.582 1 1 949 . 12 1 1 A 79 79 LEU H H 79 8.060 7.672 0.388 1 1 950 . 12 1 1 A 79 79 LEU HA H 79 4.210 4.253 -0.043 1 1 960 . 12 1 1 A 79 79 LEU CA C 79 55.700 57.101 -1.401 1 1 961 . 12 1 1 A 79 79 LEU CB C 79 41.900 41.946 -0.046 1 1 965 . 12 1 1 A 79 79 LEU N N 79 121.100 116.976 4.124 1 1 966 . 12 1 1 A 80 80 GLU H H 80 8.120 7.845 0.275 1 1 967 . 12 1 1 A 80 80 GLU HA H 80 4.160 4.666 -0.506 1 1 972 . 12 1 1 A 80 80 GLU CA C 80 56.700 56.291 0.409 1 1 973 . 12 1 1 A 80 80 GLU CB C 80 29.900 30.255 -0.355 1 1 975 . 12 1 1 A 80 80 GLU N N 80 119.500 118.271 1.229 1 1 976 . 12 1 1 A 81 81 HIS H H 81 8.080 7.745 0.335 1 1 1 . 13 1 1 A 3 3 MET H H 3 8.510 8.570 -0.060 1 1 2 . 13 1 1 A 3 3 MET HA H 3 4.470 4.881 -0.411 1 1 7 . 13 1 1 A 3 3 MET CA C 3 55.200 54.604 0.596 1 1 8 . 13 1 1 A 3 3 MET CB C 3 33.400 36.191 -2.791 1 1 10 . 13 1 1 A 3 3 MET N N 3 122.300 122.472 -0.172 1 1 11 . 13 1 1 A 4 4 LYS H H 4 8.510 8.500 0.010 1 1 12 . 13 1 1 A 4 4 LYS HA H 4 4.330 4.302 0.028 1 1 21 . 13 1 1 A 4 4 LYS CA C 4 56.000 57.212 -1.212 1 1 22 . 13 1 1 A 4 4 LYS CB C 4 32.800 32.971 -0.171 1 1 26 . 13 1 1 A 4 4 LYS N N 4 123.000 126.013 -3.013 1 1 27 . 13 1 1 A 5 5 THR H H 5 7.980 8.397 -0.417 1 1 28 . 13 1 1 A 5 5 THR HA H 5 4.170 4.636 -0.466 1 1 33 . 13 1 1 A 5 5 THR CA C 5 62.100 62.684 -0.584 1 1 34 . 13 1 1 A 5 5 THR CB C 5 69.300 69.655 -0.355 1 1 36 . 13 1 1 A 5 5 THR N N 5 115.200 121.093 -5.893 1 1 37 . 13 1 1 A 6 6 LYS H H 6 8.280 8.363 -0.083 1 1 38 . 13 1 1 A 6 6 LYS HA H 6 4.380 4.744 -0.364 1 1 47 . 13 1 1 A 6 6 LYS CA C 6 55.200 54.043 1.157 1 1 48 . 13 1 1 A 6 6 LYS CB C 6 35.800 34.252 1.548 1 1 52 . 13 1 1 A 6 6 LYS N N 6 124.200 126.600 -2.400 1 1 53 . 13 1 1 A 7 7 ILE H H 7 8.280 7.816 0.464 1 1 54 . 13 1 1 A 7 7 ILE HA H 7 4.490 4.693 -0.203 1 1 64 . 13 1 1 A 7 7 ILE CA C 7 59.700 60.196 -0.496 1 1 65 . 13 1 1 A 7 7 ILE CB C 7 38.500 39.064 -0.564 1 1 69 . 13 1 1 A 7 7 ILE N N 7 120.100 121.723 -1.623 1 1 70 . 13 1 1 A 8 8 PHE H H 8 8.940 9.633 -0.693 1 1 71 . 13 1 1 A 8 8 PHE HA H 8 5.280 5.397 -0.117 1 1 79 . 13 1 1 A 8 8 PHE CA C 8 55.800 56.177 -0.377 1 1 80 . 13 1 1 A 8 8 PHE CB C 8 42.600 41.959 0.641 1 1 84 . 13 1 1 A 8 8 PHE N N 8 122.300 126.338 -4.038 1 1 85 . 13 1 1 A 9 9 ARG H H 9 9.590 8.885 0.705 1 1 86 . 13 1 1 A 9 9 ARG HA H 9 5.080 4.623 0.457 1 1 93 . 13 1 1 A 9 9 ARG CA C 9 54.900 56.105 -1.205 1 1 94 . 13 1 1 A 9 9 ARG CB C 9 32.700 30.736 1.964 1 1 97 . 13 1 1 A 9 9 ARG N N 9 122.700 124.450 -1.750 1 1 98 . 13 1 1 A 10 10 VAL H H 10 9.660 9.005 0.655 1 1 99 . 13 1 1 A 10 10 VAL HA H 10 5.010 4.531 0.479 1 1 107 . 13 1 1 A 10 10 VAL CA C 10 60.000 61.834 -1.834 1 1 108 . 13 1 1 A 10 10 VAL CB C 10 34.100 32.513 1.587 1 1 111 . 13 1 1 A 10 10 VAL N N 10 129.100 127.373 1.727 1 1 112 . 13 1 1 A 11 11 LYS H H 11 8.930 9.133 -0.203 1 1 113 . 13 1 1 A 11 11 LYS HA H 11 5.040 4.839 0.201 1 1 122 . 13 1 1 A 11 11 LYS CA C 11 53.600 54.720 -1.120 1 1 123 . 13 1 1 A 11 11 LYS CB C 11 36.300 33.758 2.542 1 1 127 . 13 1 1 A 11 11 LYS N N 11 124.500 128.649 -4.149 1 1 128 . 13 1 1 A 12 12 GLY H H 12 7.130 7.615 -0.485 1 1 129 . 13 1 1 A 12 12 GLY HA2 H 12 3.820 3.931 -0.111 1 1 130 . 13 1 1 A 12 12 GLY HA3 H 12 4.270 4.124 0.146 1 1 131 . 13 1 1 A 12 12 GLY CA C 12 45.900 45.480 0.420 1 1 132 . 13 1 1 A 12 12 GLY N N 12 108.500 112.162 -3.662 1 1 133 . 13 1 1 A 13 13 LYS H H 13 9.070 8.858 0.212 1 1 134 . 13 1 1 A 13 13 LYS HA H 13 5.520 5.396 0.124 1 1 143 . 13 1 1 A 13 13 LYS CA C 13 54.300 54.757 -0.457 1 1 144 . 13 1 1 A 13 13 LYS CB C 13 38.300 36.072 2.228 1 1 148 . 13 1 1 A 13 13 LYS N N 13 121.300 120.544 0.756 1 1 149 . 13 1 1 A 14 14 PHE H H 14 9.370 8.847 0.523 1 1 150 . 13 1 1 A 14 14 PHE HA H 14 5.610 5.814 -0.204 1 1 158 . 13 1 1 A 14 14 PHE CA C 14 54.600 55.168 -0.568 1 1 159 . 13 1 1 A 14 14 PHE CB C 14 42.000 41.778 0.222 1 1 163 . 13 1 1 A 14 14 PHE N N 14 118.100 119.834 -1.734 1 1 164 . 13 1 1 A 15 15 LEU H H 15 8.110 8.987 -0.877 1 1 165 . 13 1 1 A 15 15 LEU HA H 15 4.540 4.770 -0.230 1 1 175 . 13 1 1 A 15 15 LEU CA C 15 54.400 54.709 -0.309 1 1 176 . 13 1 1 A 15 15 LEU CB C 15 43.200 42.592 0.608 1 1 180 . 13 1 1 A 15 15 LEU N N 15 123.800 124.476 -0.676 1 1 181 . 13 1 1 A 16 16 MET H H 16 8.440 9.121 -0.681 1 1 182 . 13 1 1 A 16 16 MET HA H 16 4.640 4.967 -0.327 1 1 190 . 13 1 1 A 16 16 MET CA C 16 53.800 54.270 -0.470 1 1 191 . 13 1 1 A 16 16 MET CB C 16 33.300 35.643 -2.343 1 1 194 . 13 1 1 A 16 16 MET N N 16 126.800 126.005 0.795 1 1 195 . 13 1 1 A 17 17 GLY H H 17 8.840 9.206 -0.366 1 1 196 . 13 1 1 A 17 17 GLY HA2 H 17 4.040 3.868 0.172 1 1 197 . 13 1 1 A 17 17 GLY HA3 H 17 3.640 3.871 -0.231 1 1 198 . 13 1 1 A 17 17 GLY CA C 17 47.200 46.608 0.592 1 1 199 . 13 1 1 A 17 17 GLY N N 17 116.800 113.758 3.042 1 1 200 . 13 1 1 A 18 18 ASP H H 18 8.590 8.523 0.067 1 1 201 . 13 1 1 A 18 18 ASP HA H 18 4.570 4.200 0.370 1 1 204 . 13 1 1 A 18 18 ASP CA C 18 53.600 55.715 -2.115 1 1 205 . 13 1 1 A 18 18 ASP CB C 18 40.800 39.469 1.331 1 1 206 . 13 1 1 A 18 18 ASP N N 18 124.100 112.670 11.430 1 1 207 . 13 1 1 A 19 19 LYS H H 19 7.700 7.378 0.322 1 1 208 . 13 1 1 A 19 19 LYS HA H 19 4.520 4.730 -0.210 1 1 217 . 13 1 1 A 19 19 LYS CA C 19 54.600 54.481 0.119 1 1 218 . 13 1 1 A 19 19 LYS CB C 19 34.800 35.319 -0.519 1 1 222 . 13 1 1 A 19 19 LYS N N 19 119.900 118.269 1.631 1 1 223 . 13 1 1 A 20 20 LEU H H 20 8.490 8.979 -0.489 1 1 224 . 13 1 1 A 20 20 LEU HA H 20 4.520 4.588 -0.068 1 1 234 . 13 1 1 A 20 20 LEU CA C 20 54.300 54.130 0.170 1 1 235 . 13 1 1 A 20 20 LEU CB C 20 42.300 41.551 0.749 1 1 239 . 13 1 1 A 20 20 LEU N N 20 125.400 124.828 0.572 1 1 240 . 13 1 1 A 21 21 GLN H H 21 9.000 8.134 0.866 1 1 241 . 13 1 1 A 21 21 GLN HA H 21 4.870 4.448 0.422 1 1 248 . 13 1 1 A 21 21 GLN CA C 21 51.300 52.922 -1.622 1 1 249 . 13 1 1 A 21 21 GLN CB C 21 30.600 28.485 2.115 1 1 251 . 13 1 1 A 21 21 GLN N N 21 125.900 123.924 1.976 1 1 253 . 13 1 1 A 22 22 PRO HA H 22 5.160 5.190 -0.030 1 1 260 . 13 1 1 A 22 22 PRO CA C 22 61.900 62.757 -0.857 1 1 261 . 13 1 1 A 22 22 PRO CB C 22 32.600 31.875 0.725 1 1 264 . 13 1 1 A 23 23 PHE H H 23 8.310 8.618 -0.308 1 1 265 . 13 1 1 A 23 23 PHE HA H 23 5.200 5.276 -0.076 1 1 273 . 13 1 1 A 23 23 PHE CA C 23 56.900 55.244 1.656 1 1 274 . 13 1 1 A 23 23 PHE CB C 23 42.900 42.170 0.730 1 1 278 . 13 1 1 A 23 23 PHE N N 23 116.600 118.599 -1.999 1 1 279 . 13 1 1 A 24 24 THR H H 24 8.470 9.119 -0.649 1 1 280 . 13 1 1 A 24 24 THR HA H 24 5.150 4.797 0.353 1 1 285 . 13 1 1 A 24 24 THR CA C 24 61.700 61.299 0.401 1 1 286 . 13 1 1 A 24 24 THR CB C 24 71.200 69.502 1.698 1 1 288 . 13 1 1 A 24 24 THR N N 24 117.200 115.464 1.736 1 1 289 . 13 1 1 A 25 25 LYS H H 25 9.660 9.476 0.184 1 1 290 . 13 1 1 A 25 25 LYS HA H 25 4.920 5.031 -0.111 1 1 299 . 13 1 1 A 25 25 LYS CA C 25 53.800 55.170 -1.370 1 1 300 . 13 1 1 A 25 25 LYS CB C 25 36.900 34.364 2.536 1 1 304 . 13 1 1 A 25 25 LYS N N 25 127.300 128.176 -0.876 1 1 305 . 13 1 1 A 26 26 GLU H H 26 8.830 8.793 0.037 1 1 306 . 13 1 1 A 26 26 GLU HA H 26 5.550 5.000 0.550 1 1 311 . 13 1 1 A 26 26 GLU CA C 26 54.200 55.397 -1.197 1 1 312 . 13 1 1 A 26 26 GLU CB C 26 31.600 30.669 0.931 1 1 314 . 13 1 1 A 26 26 GLU N N 26 124.200 126.079 -1.879 1 1 315 . 13 1 1 A 27 27 LEU H H 27 9.080 8.557 0.523 1 1 316 . 13 1 1 A 27 27 LEU HA H 27 4.670 4.980 -0.310 1 1 326 . 13 1 1 A 27 27 LEU CA C 27 54.500 53.614 0.886 1 1 327 . 13 1 1 A 27 27 LEU CB C 27 45.100 45.566 -0.466 1 1 331 . 13 1 1 A 27 27 LEU N N 27 119.900 120.549 -0.649 1 1 332 . 13 1 1 A 28 28 ASN H H 28 8.580 8.822 -0.242 1 1 333 . 13 1 1 A 28 28 ASN HA H 28 5.590 5.854 -0.264 1 1 338 . 13 1 1 A 28 28 ASN CA C 28 51.800 51.554 0.246 1 1 339 . 13 1 1 A 28 28 ASN CB C 28 39.800 41.307 -1.507 1 1 340 . 13 1 1 A 28 28 ASN N N 28 118.300 117.727 0.573 1 1 342 . 13 1 1 A 29 29 ALA H H 29 8.860 8.948 -0.088 1 1 343 . 13 1 1 A 29 29 ALA HA H 29 4.540 4.732 -0.192 1 1 347 . 13 1 1 A 29 29 ALA CA C 29 51.700 51.503 0.197 1 1 348 . 13 1 1 A 29 29 ALA CB C 29 21.700 22.736 -1.036 1 1 349 . 13 1 1 A 29 29 ALA N N 29 123.700 120.098 3.602 1 1 350 . 13 1 1 A 30 30 ILE H H 30 8.790 8.500 0.290 1 1 351 . 13 1 1 A 30 30 ILE HA H 30 4.220 4.248 -0.028 1 1 361 . 13 1 1 A 30 30 ILE CA C 30 62.700 62.979 -0.279 1 1 362 . 13 1 1 A 30 30 ILE CB C 30 38.200 38.644 -0.444 1 1 366 . 13 1 1 A 30 30 ILE N N 30 118.700 118.133 0.567 1 1 367 . 13 1 1 A 31 31 ARG H H 31 7.570 7.702 -0.132 1 1 368 . 13 1 1 A 31 31 ARG HA H 31 4.710 4.408 0.302 1 1 375 . 13 1 1 A 31 31 ARG CA C 31 54.000 54.533 -0.533 1 1 376 . 13 1 1 A 31 31 ARG CB C 31 32.700 31.268 1.432 1 1 379 . 13 1 1 A 31 31 ARG N N 31 114.200 117.252 -3.052 1 1 380 . 13 1 1 A 32 32 GLU H H 32 9.230 8.828 0.402 1 1 381 . 13 1 1 A 32 32 GLU HA H 32 2.910 3.806 -0.896 1 1 386 . 13 1 1 A 32 32 GLU CA C 32 59.600 59.651 -0.051 1 1 387 . 13 1 1 A 32 32 GLU CB C 32 29.200 29.314 -0.114 1 1 389 . 13 1 1 A 32 32 GLU N N 32 123.600 119.338 4.262 1 1 390 . 13 1 1 A 33 33 GLU H H 33 9.420 8.577 0.843 1 1 391 . 13 1 1 A 33 33 GLU HA H 33 4.040 3.846 0.194 1 1 396 . 13 1 1 A 33 33 GLU CA C 33 59.600 59.345 0.255 1 1 397 . 13 1 1 A 33 33 GLU CB C 33 28.800 29.232 -0.432 1 1 399 . 13 1 1 A 33 33 GLU N N 33 115.500 119.866 -4.366 1 1 400 . 13 1 1 A 34 34 GLU H H 34 7.410 7.522 -0.112 1 1 401 . 13 1 1 A 34 34 GLU HA H 34 4.200 4.087 0.113 1 1 406 . 13 1 1 A 34 34 GLU CA C 34 57.200 59.197 -1.997 1 1 407 . 13 1 1 A 34 34 GLU CB C 34 30.700 29.568 1.132 1 1 409 . 13 1 1 A 34 34 GLU N N 34 116.100 120.137 -4.037 1 1 410 . 13 1 1 A 35 35 ILE H H 35 7.600 7.712 -0.112 1 1 411 . 13 1 1 A 35 35 ILE HA H 35 3.300 3.601 -0.301 1 1 421 . 13 1 1 A 35 35 ILE CA C 35 63.900 65.518 -1.618 1 1 422 . 13 1 1 A 35 35 ILE CB C 35 37.300 37.759 -0.459 1 1 426 . 13 1 1 A 35 35 ILE N N 35 116.400 120.787 -4.387 1 1 427 . 13 1 1 A 36 36 TYR H H 36 6.790 8.239 -1.449 1 1 428 . 13 1 1 A 36 36 TYR HA H 36 3.350 3.947 -0.597 1 1 435 . 13 1 1 A 36 36 TYR CA C 36 62.200 60.477 1.723 1 1 436 . 13 1 1 A 36 36 TYR CB C 36 37.000 37.856 -0.856 1 1 439 . 13 1 1 A 36 36 TYR N N 36 115.800 119.797 -3.997 1 1 440 . 13 1 1 A 37 37 GLU H H 37 8.290 8.164 0.126 1 1 441 . 13 1 1 A 37 37 GLU HA H 37 4.120 3.837 0.283 1 1 446 . 13 1 1 A 37 37 GLU CA C 37 59.100 60.063 -0.963 1 1 447 . 13 1 1 A 37 37 GLU CB C 37 28.800 29.161 -0.361 1 1 449 . 13 1 1 A 37 37 GLU N N 37 115.600 118.756 -3.156 1 1 450 . 13 1 1 A 38 38 ARG H H 38 7.510 7.966 -0.456 1 1 451 . 13 1 1 A 38 38 ARG HA H 38 4.070 4.099 -0.029 1 1 458 . 13 1 1 A 38 38 ARG CA C 38 58.500 58.856 -0.356 1 1 459 . 13 1 1 A 38 38 ARG CB C 38 29.600 29.788 -0.188 1 1 462 . 13 1 1 A 38 38 ARG N N 38 118.100 120.090 -1.990 1 1 463 . 13 1 1 A 39 39 LEU H H 39 8.150 7.929 0.221 1 1 464 . 13 1 1 A 39 39 LEU HA H 39 3.850 4.115 -0.265 1 1 474 . 13 1 1 A 39 39 LEU CA C 39 57.400 57.857 -0.457 1 1 475 . 13 1 1 A 39 39 LEU CB C 39 41.100 41.964 -0.864 1 1 479 . 13 1 1 A 39 39 LEU N N 39 120.800 118.733 2.067 1 1 480 . 13 1 1 A 40 40 TYR H H 40 8.730 8.471 0.259 1 1 481 . 13 1 1 A 40 40 TYR HA H 40 4.480 4.566 -0.086 1 1 488 . 13 1 1 A 40 40 TYR CA C 40 59.700 60.186 -0.486 1 1 489 . 13 1 1 A 40 40 TYR CB C 40 36.400 37.382 -0.982 1 1 492 . 13 1 1 A 40 40 TYR N N 40 117.900 118.971 -1.071 1 1 493 . 13 1 1 A 41 41 SER H H 41 8.350 8.559 -0.209 1 1 494 . 13 1 1 A 41 41 SER HA H 41 4.340 4.150 0.190 1 1 497 . 13 1 1 A 41 41 SER CA C 41 61.400 61.467 -0.067 1 1 498 . 13 1 1 A 41 41 SER CB C 41 62.600 63.124 -0.524 1 1 499 . 13 1 1 A 41 41 SER N N 41 115.500 115.833 -0.333 1 1 500 . 13 1 1 A 42 42 GLU H H 42 7.860 7.180 0.680 1 1 501 . 13 1 1 A 42 42 GLU HA H 42 4.070 4.044 0.026 1 1 506 . 13 1 1 A 42 42 GLU CA C 42 59.200 58.935 0.265 1 1 507 . 13 1 1 A 42 42 GLU CB C 42 28.900 29.920 -1.020 1 1 509 . 13 1 1 A 42 42 GLU N N 42 123.300 121.343 1.957 1 1 510 . 13 1 1 A 43 43 PHE H H 43 8.440 8.449 -0.009 1 1 511 . 13 1 1 A 43 43 PHE HA H 43 4.150 4.301 -0.151 1 1 519 . 13 1 1 A 43 43 PHE CA C 43 61.700 59.481 2.219 1 1 520 . 13 1 1 A 43 43 PHE CB C 43 37.700 38.015 -0.315 1 1 524 . 13 1 1 A 43 43 PHE N N 43 117.200 118.699 -1.499 1 1 525 . 13 1 1 A 44 44 GLY H H 44 8.360 8.616 -0.256 1 1 526 . 13 1 1 A 44 44 GLY HA2 H 44 3.930 3.953 -0.023 1 1 527 . 13 1 1 A 44 44 GLY HA3 H 44 3.930 3.955 -0.025 1 1 528 . 13 1 1 A 44 44 GLY CA C 44 47.100 47.017 0.083 1 1 529 . 13 1 1 A 44 44 GLY N N 44 107.400 107.903 -0.503 1 1 530 . 13 1 1 A 45 45 SER H H 45 8.150 7.849 0.301 1 1 531 . 13 1 1 A 45 45 SER HA H 45 4.300 4.359 -0.059 1 1 534 . 13 1 1 A 45 45 SER CA C 45 60.400 60.561 -0.161 1 1 535 . 13 1 1 A 45 45 SER CB C 45 63.000 64.097 -1.097 1 1 536 . 13 1 1 A 45 45 SER N N 45 116.100 116.814 -0.714 1 1 537 . 13 1 1 A 46 46 LYS H H 46 8.330 7.914 0.416 1 1 538 . 13 1 1 A 46 46 LYS HA H 46 4.090 3.986 0.104 1 1 547 . 13 1 1 A 46 46 LYS CA C 46 57.800 58.757 -0.957 1 1 548 . 13 1 1 A 46 46 LYS CB C 46 32.400 31.968 0.432 1 1 552 . 13 1 1 A 46 46 LYS N N 46 119.300 119.514 -0.214 1 1 553 . 13 1 1 A 47 47 HIS H H 47 7.020 7.292 -0.272 1 1 554 . 13 1 1 A 47 47 HIS HA H 47 4.870 4.594 0.276 1 1 558 . 13 1 1 A 47 47 HIS CA C 47 55.000 55.542 -0.542 1 1 559 . 13 1 1 A 47 47 HIS CB C 47 31.400 30.251 1.149 1 1 561 . 13 1 1 A 47 47 HIS N N 47 112.700 116.842 -4.142 1 1 562 . 13 1 1 A 48 48 ARG H H 48 7.470 7.913 -0.443 1 1 563 . 13 1 1 A 48 48 ARG HA H 48 4.220 4.088 0.132 1 1 570 . 13 1 1 A 48 48 ARG CA C 48 56.800 57.463 -0.663 1 1 571 . 13 1 1 A 48 48 ARG CB C 48 26.600 27.121 -0.521 1 1 574 . 13 1 1 A 48 48 ARG N N 48 115.600 116.119 -0.519 1 1 575 . 13 1 1 A 49 49 VAL H H 49 7.620 8.103 -0.483 1 1 576 . 13 1 1 A 49 49 VAL HA H 49 4.630 4.166 0.464 1 1 584 . 13 1 1 A 49 49 VAL CA C 49 58.500 60.024 -1.524 1 1 585 . 13 1 1 A 49 49 VAL CB C 49 33.800 32.317 1.483 1 1 588 . 13 1 1 A 49 49 VAL N N 49 119.500 120.210 -0.710 1 1 589 . 13 1 1 A 50 50 PRO HA H 50 4.530 4.531 -0.001 1 1 596 . 13 1 1 A 50 50 PRO CA C 50 61.700 62.745 -1.045 1 1 597 . 13 1 1 A 50 50 PRO CB C 50 32.300 32.520 -0.220 1 1 600 . 13 1 1 A 51 51 ARG H H 51 8.200 8.423 -0.223 1 1 601 . 13 1 1 A 51 51 ARG HA H 51 3.750 3.572 0.178 1 1 608 . 13 1 1 A 51 51 ARG CA C 51 59.100 58.650 0.450 1 1 609 . 13 1 1 A 51 51 ARG CB C 51 29.200 29.176 0.024 1 1 612 . 13 1 1 A 51 51 ARG N N 51 120.200 123.456 -3.256 1 1 613 . 13 1 1 A 52 52 SER H H 52 7.840 7.945 -0.105 1 1 614 . 13 1 1 A 52 52 SER HA H 52 4.170 4.232 -0.062 1 1 617 . 13 1 1 A 52 52 SER CA C 52 59.400 60.814 -1.414 1 1 618 . 13 1 1 A 52 52 SER CB C 52 62.200 62.853 -0.653 1 1 619 . 13 1 1 A 52 52 SER N N 52 110.900 115.005 -4.105 1 1 620 . 13 1 1 A 53 53 LYS H H 53 7.930 7.709 0.221 1 1 621 . 13 1 1 A 53 53 LYS HA H 53 4.470 4.301 0.169 1 1 630 . 13 1 1 A 53 53 LYS CA C 53 55.100 56.628 -1.528 1 1 631 . 13 1 1 A 53 53 LYS CB C 53 32.500 32.824 -0.324 1 1 635 . 13 1 1 A 53 53 LYS N N 53 120.400 117.564 2.836 1 1 636 . 13 1 1 A 54 54 VAL H H 54 7.460 7.594 -0.134 1 1 637 . 13 1 1 A 54 54 VAL HA H 54 4.150 4.241 -0.091 1 1 645 . 13 1 1 A 54 54 VAL CA C 54 62.300 61.965 0.335 1 1 646 . 13 1 1 A 54 54 VAL CB C 54 33.100 32.004 1.096 1 1 649 . 13 1 1 A 54 54 VAL N N 54 120.300 120.579 -0.279 1 1 650 . 13 1 1 A 55 55 LYS H H 55 9.260 9.429 -0.169 1 1 651 . 13 1 1 A 55 55 LYS HA H 55 4.760 4.913 -0.153 1 1 660 . 13 1 1 A 55 55 LYS CA C 55 54.000 55.056 -1.056 1 1 661 . 13 1 1 A 55 55 LYS CB C 55 33.600 33.953 -0.353 1 1 665 . 13 1 1 A 55 55 LYS N N 55 128.300 128.708 -0.408 1 1 666 . 13 1 1 A 56 56 ILE H H 56 8.910 8.944 -0.034 1 1 667 . 13 1 1 A 56 56 ILE HA H 56 3.840 4.100 -0.260 1 1 677 . 13 1 1 A 56 56 ILE CA C 56 63.100 61.212 1.888 1 1 678 . 13 1 1 A 56 56 ILE CB C 56 37.900 37.690 0.210 1 1 682 . 13 1 1 A 56 56 ILE N N 56 127.100 128.241 -1.141 1 1 683 . 13 1 1 A 57 57 GLU H H 57 9.080 8.956 0.124 1 1 684 . 13 1 1 A 57 57 GLU HA H 57 4.480 4.517 -0.037 1 1 689 . 13 1 1 A 57 57 GLU CA C 57 57.100 57.735 -0.635 1 1 690 . 13 1 1 A 57 57 GLU CB C 57 31.600 30.780 0.820 1 1 692 . 13 1 1 A 57 57 GLU N N 57 126.800 126.765 0.035 1 1 693 . 13 1 1 A 58 58 GLU H H 58 8.090 8.037 0.053 1 1 694 . 13 1 1 A 58 58 GLU HA H 58 4.650 4.882 -0.232 1 1 699 . 13 1 1 A 58 58 GLU CA C 58 55.900 55.333 0.567 1 1 700 . 13 1 1 A 58 58 GLU CB C 58 33.700 33.266 0.434 1 1 702 . 13 1 1 A 58 58 GLU N N 58 118.200 116.941 1.259 1 1 703 . 13 1 1 A 59 59 ILE H H 59 8.530 8.828 -0.298 1 1 704 . 13 1 1 A 59 59 ILE HA H 59 4.670 5.053 -0.383 1 1 714 . 13 1 1 A 59 59 ILE CA C 59 61.100 60.627 0.473 1 1 715 . 13 1 1 A 59 59 ILE CB C 59 41.000 41.019 -0.019 1 1 719 . 13 1 1 A 59 59 ILE N N 59 122.900 125.599 -2.699 1 1 720 . 13 1 1 A 60 60 GLU H H 60 8.900 8.874 0.026 1 1 721 . 13 1 1 A 60 60 GLU HA H 60 4.850 4.912 -0.062 1 1 726 . 13 1 1 A 60 60 GLU CA C 60 54.100 54.498 -0.398 1 1 727 . 13 1 1 A 60 60 GLU CB C 60 33.500 32.312 1.188 1 1 729 . 13 1 1 A 60 60 GLU N N 60 126.500 127.171 -0.671 1 1 730 . 13 1 1 A 61 61 GLU H H 61 8.970 8.816 0.154 1 1 731 . 13 1 1 A 61 61 GLU HA H 61 4.460 4.859 -0.399 1 1 736 . 13 1 1 A 61 61 GLU CA C 61 56.000 55.347 0.653 1 1 737 . 13 1 1 A 61 61 GLU CB C 61 29.300 31.877 -2.577 1 1 739 . 13 1 1 A 61 61 GLU N N 61 127.000 122.510 4.490 1 1 740 . 13 1 1 A 62 62 ILE H H 62 8.450 9.119 -0.669 1 1 741 . 13 1 1 A 62 62 ILE HA H 62 4.680 4.951 -0.271 1 1 751 . 13 1 1 A 62 62 ILE CA C 62 59.000 58.811 0.189 1 1 752 . 13 1 1 A 62 62 ILE CB C 62 40.700 42.092 -1.392 1 1 756 . 13 1 1 A 62 62 ILE N N 62 121.200 120.986 0.214 1 1 757 . 13 1 1 A 63 63 SER H H 63 8.450 8.841 -0.391 1 1 758 . 13 1 1 A 63 63 SER HA H 63 4.790 4.784 0.006 1 1 761 . 13 1 1 A 63 63 SER CA C 63 55.900 56.762 -0.862 1 1 762 . 13 1 1 A 63 63 SER CB C 63 63.400 63.403 -0.003 1 1 763 . 13 1 1 A 63 63 SER N N 63 117.300 118.301 -1.001 1 1 764 . 13 1 1 A 64 64 PRO HA H 64 4.030 4.295 -0.265 1 1 771 . 13 1 1 A 64 64 PRO CA C 64 65.100 65.353 -0.253 1 1 772 . 13 1 1 A 64 64 PRO CB C 64 31.600 31.871 -0.271 1 1 775 . 13 1 1 A 65 65 GLU H H 65 8.500 9.088 -0.588 1 1 776 . 13 1 1 A 65 65 GLU HA H 65 4.050 4.140 -0.090 1 1 781 . 13 1 1 A 65 65 GLU CA C 65 58.200 58.206 -0.006 1 1 782 . 13 1 1 A 65 65 GLU CB C 65 28.900 28.201 0.699 1 1 784 . 13 1 1 A 65 65 GLU N N 65 114.800 115.976 -1.176 1 1 785 . 13 1 1 A 66 66 GLU H H 66 7.860 7.934 -0.074 1 1 786 . 13 1 1 A 66 66 GLU HA H 66 4.220 4.351 -0.131 1 1 791 . 13 1 1 A 66 66 GLU CA C 66 55.800 56.756 -0.956 1 1 792 . 13 1 1 A 66 66 GLU CB C 66 31.100 30.332 0.768 1 1 794 . 13 1 1 A 66 66 GLU N N 66 118.200 118.342 -0.142 1 1 795 . 13 1 1 A 67 67 VAL H H 67 7.030 7.553 -0.523 1 1 796 . 13 1 1 A 67 67 VAL HA H 67 3.600 4.058 -0.458 1 1 804 . 13 1 1 A 67 67 VAL CA C 67 63.100 63.357 -0.257 1 1 805 . 13 1 1 A 67 67 VAL CB C 67 32.400 32.134 0.266 1 1 808 . 13 1 1 A 67 67 VAL N N 67 120.700 121.000 -0.300 1 1 809 . 13 1 1 A 68 68 GLN H H 68 10.280 8.938 1.342 1 1 810 . 13 1 1 A 68 68 GLN HA H 68 4.330 4.389 -0.059 1 1 817 . 13 1 1 A 68 68 GLN CA C 68 55.500 56.520 -1.020 1 1 818 . 13 1 1 A 68 68 GLN CB C 68 30.600 29.643 0.957 1 1 820 . 13 1 1 A 68 68 GLN N N 68 127.700 125.811 1.889 1 1 822 . 13 1 1 A 69 69 ASP H H 69 8.860 7.748 1.112 1 1 823 . 13 1 1 A 69 69 ASP HA H 69 4.760 4.765 -0.005 1 1 826 . 13 1 1 A 69 69 ASP CA C 69 52.100 51.813 0.287 1 1 827 . 13 1 1 A 69 69 ASP CB C 69 42.000 41.722 0.278 1 1 828 . 13 1 1 A 69 69 ASP N N 69 125.600 121.240 4.360 1 1 829 . 13 1 1 A 70 70 PRO HA H 70 4.170 4.305 -0.135 1 1 836 . 13 1 1 A 70 70 PRO CA C 70 64.600 65.151 -0.551 1 1 837 . 13 1 1 A 70 70 PRO CB C 70 32.200 32.100 0.100 1 1 840 . 13 1 1 A 71 71 VAL H H 71 8.250 7.241 1.009 1 1 841 . 13 1 1 A 71 71 VAL HA H 71 3.740 3.734 0.006 1 1 849 . 13 1 1 A 71 71 VAL CA C 71 65.400 65.781 -0.381 1 1 850 . 13 1 1 A 71 71 VAL CB C 71 31.300 31.734 -0.434 1 1 853 . 13 1 1 A 71 71 VAL N N 71 120.900 116.443 4.457 1 1 854 . 13 1 1 A 72 72 VAL H H 72 7.490 8.120 -0.630 1 1 855 . 13 1 1 A 72 72 VAL HA H 72 3.660 3.491 0.169 1 1 863 . 13 1 1 A 72 72 VAL CA C 72 65.100 66.587 -1.487 1 1 864 . 13 1 1 A 72 72 VAL CB C 72 31.400 31.311 0.089 1 1 867 . 13 1 1 A 72 72 VAL N N 72 122.000 119.910 2.090 1 1 868 . 13 1 1 A 73 73 LYS H H 73 8.440 8.228 0.212 1 1 869 . 13 1 1 A 73 73 LYS HA H 73 3.730 3.896 -0.166 1 1 878 . 13 1 1 A 73 73 LYS CA C 73 59.200 59.009 0.191 1 1 879 . 13 1 1 A 73 73 LYS CB C 73 32.600 32.492 0.108 1 1 883 . 13 1 1 A 73 73 LYS N N 73 120.600 119.873 0.727 1 1 884 . 13 1 1 A 74 74 ALA H H 74 7.460 7.764 -0.304 1 1 885 . 13 1 1 A 74 74 ALA HA H 74 4.120 4.057 0.063 1 1 889 . 13 1 1 A 74 74 ALA CA C 74 53.900 54.985 -1.085 1 1 890 . 13 1 1 A 74 74 ALA CB C 74 17.900 18.050 -0.150 1 1 891 . 13 1 1 A 74 74 ALA N N 74 119.000 120.524 -1.524 1 1 892 . 13 1 1 A 75 75 LEU H H 75 7.600 8.042 -0.442 1 1 893 . 13 1 1 A 75 75 LEU HA H 75 4.130 4.084 0.046 1 1 903 . 13 1 1 A 75 75 LEU CA C 75 57.200 57.867 -0.667 1 1 904 . 13 1 1 A 75 75 LEU CB C 75 41.900 41.552 0.348 1 1 908 . 13 1 1 A 75 75 LEU N N 75 119.700 119.757 -0.057 1 1 909 . 13 1 1 A 76 76 VAL H H 76 8.120 7.986 0.134 1 1 910 . 13 1 1 A 76 76 VAL HA H 76 3.830 3.644 0.186 1 1 918 . 13 1 1 A 76 76 VAL CA C 76 64.200 66.438 -2.238 1 1 919 . 13 1 1 A 76 76 VAL CB C 76 31.600 31.675 -0.075 1 1 922 . 13 1 1 A 76 76 VAL N N 76 116.600 118.681 -2.081 1 1 923 . 13 1 1 A 77 77 GLN H H 77 7.950 8.277 -0.327 1 1 924 . 13 1 1 A 77 77 GLN HA H 77 4.140 4.302 -0.162 1 1 931 . 13 1 1 A 77 77 GLN CA C 77 57.400 57.599 -0.199 1 1 932 . 13 1 1 A 77 77 GLN CB C 77 28.500 28.124 0.376 1 1 934 . 13 1 1 A 77 77 GLN N N 77 119.700 117.241 2.459 1 1 936 . 13 1 1 A 78 78 ARG H H 78 7.880 8.195 -0.315 1 1 937 . 13 1 1 A 78 78 ARG HA H 78 4.200 4.134 0.066 1 1 944 . 13 1 1 A 78 78 ARG CA C 78 57.200 58.405 -1.205 1 1 945 . 13 1 1 A 78 78 ARG CB C 78 30.100 29.697 0.403 1 1 948 . 13 1 1 A 78 78 ARG N N 78 119.700 118.967 0.733 1 1 949 . 13 1 1 A 79 79 LEU H H 79 8.060 7.745 0.315 1 1 950 . 13 1 1 A 79 79 LEU HA H 79 4.210 4.537 -0.327 1 1 960 . 13 1 1 A 79 79 LEU CA C 79 55.700 54.640 1.060 1 1 961 . 13 1 1 A 79 79 LEU CB C 79 41.900 42.936 -1.036 1 1 965 . 13 1 1 A 79 79 LEU N N 79 121.100 114.853 6.247 1 1 966 . 13 1 1 A 80 80 GLU H H 80 8.120 7.444 0.676 1 1 967 . 13 1 1 A 80 80 GLU HA H 80 4.160 4.162 -0.002 1 1 972 . 13 1 1 A 80 80 GLU CA C 80 56.700 56.594 0.106 1 1 973 . 13 1 1 A 80 80 GLU CB C 80 29.900 30.033 -0.133 1 1 975 . 13 1 1 A 80 80 GLU N N 80 119.500 121.425 -1.925 1 1 976 . 13 1 1 A 81 81 HIS H H 81 8.080 8.539 -0.459 1 1 1 . 14 1 1 A 3 3 MET H H 3 8.510 8.884 -0.374 1 1 2 . 14 1 1 A 3 3 MET HA H 3 4.470 4.668 -0.198 1 1 7 . 14 1 1 A 3 3 MET CA C 3 55.200 55.458 -0.258 1 1 8 . 14 1 1 A 3 3 MET CB C 3 33.400 33.697 -0.297 1 1 10 . 14 1 1 A 3 3 MET N N 3 122.300 123.181 -0.881 1 1 11 . 14 1 1 A 4 4 LYS H H 4 8.510 8.473 0.037 1 1 12 . 14 1 1 A 4 4 LYS HA H 4 4.330 4.720 -0.390 1 1 21 . 14 1 1 A 4 4 LYS CA C 4 56.000 54.709 1.291 1 1 22 . 14 1 1 A 4 4 LYS CB C 4 32.800 33.904 -1.104 1 1 26 . 14 1 1 A 4 4 LYS N N 4 123.000 124.419 -1.419 1 1 27 . 14 1 1 A 5 5 THR H H 5 7.980 8.666 -0.686 1 1 28 . 14 1 1 A 5 5 THR HA H 5 4.170 4.670 -0.500 1 1 33 . 14 1 1 A 5 5 THR CA C 5 62.100 61.360 0.740 1 1 34 . 14 1 1 A 5 5 THR CB C 5 69.300 70.209 -0.909 1 1 36 . 14 1 1 A 5 5 THR N N 5 115.200 116.627 -1.427 1 1 37 . 14 1 1 A 6 6 LYS H H 6 8.280 8.726 -0.446 1 1 38 . 14 1 1 A 6 6 LYS HA H 6 4.380 4.569 -0.189 1 1 47 . 14 1 1 A 6 6 LYS CA C 6 55.200 55.472 -0.272 1 1 48 . 14 1 1 A 6 6 LYS CB C 6 35.800 33.675 2.125 1 1 52 . 14 1 1 A 6 6 LYS N N 6 124.200 126.068 -1.868 1 1 53 . 14 1 1 A 7 7 ILE H H 7 8.280 8.598 -0.318 1 1 54 . 14 1 1 A 7 7 ILE HA H 7 4.490 4.897 -0.407 1 1 64 . 14 1 1 A 7 7 ILE CA C 7 59.700 60.065 -0.365 1 1 65 . 14 1 1 A 7 7 ILE CB C 7 38.500 38.409 0.091 1 1 69 . 14 1 1 A 7 7 ILE N N 7 120.100 123.559 -3.459 1 1 70 . 14 1 1 A 8 8 PHE H H 8 8.940 9.297 -0.357 1 1 71 . 14 1 1 A 8 8 PHE HA H 8 5.280 5.482 -0.202 1 1 79 . 14 1 1 A 8 8 PHE CA C 8 55.800 56.489 -0.689 1 1 80 . 14 1 1 A 8 8 PHE CB C 8 42.600 40.597 2.003 1 1 84 . 14 1 1 A 8 8 PHE N N 8 122.300 126.677 -4.377 1 1 85 . 14 1 1 A 9 9 ARG H H 9 9.590 9.007 0.583 1 1 86 . 14 1 1 A 9 9 ARG HA H 9 5.080 4.464 0.616 1 1 93 . 14 1 1 A 9 9 ARG CA C 9 54.900 55.872 -0.972 1 1 94 . 14 1 1 A 9 9 ARG CB C 9 32.700 29.638 3.062 1 1 97 . 14 1 1 A 9 9 ARG N N 9 122.700 125.325 -2.625 1 1 98 . 14 1 1 A 10 10 VAL H H 10 9.660 8.970 0.690 1 1 99 . 14 1 1 A 10 10 VAL HA H 10 5.010 4.710 0.300 1 1 107 . 14 1 1 A 10 10 VAL CA C 10 60.000 62.040 -2.040 1 1 108 . 14 1 1 A 10 10 VAL CB C 10 34.100 32.133 1.967 1 1 111 . 14 1 1 A 10 10 VAL N N 10 129.100 126.227 2.873 1 1 112 . 14 1 1 A 11 11 LYS H H 11 8.930 9.054 -0.124 1 1 113 . 14 1 1 A 11 11 LYS HA H 11 5.040 4.888 0.152 1 1 122 . 14 1 1 A 11 11 LYS CA C 11 53.600 54.888 -1.288 1 1 123 . 14 1 1 A 11 11 LYS CB C 11 36.300 33.736 2.564 1 1 127 . 14 1 1 A 11 11 LYS N N 11 124.500 128.533 -4.033 1 1 128 . 14 1 1 A 12 12 GLY H H 12 7.130 7.762 -0.632 1 1 129 . 14 1 1 A 12 12 GLY HA2 H 12 3.820 3.938 -0.118 1 1 130 . 14 1 1 A 12 12 GLY HA3 H 12 4.270 4.150 0.120 1 1 131 . 14 1 1 A 12 12 GLY CA C 12 45.900 45.364 0.536 1 1 132 . 14 1 1 A 12 12 GLY N N 12 108.500 112.092 -3.592 1 1 133 . 14 1 1 A 13 13 LYS H H 13 9.070 8.827 0.243 1 1 134 . 14 1 1 A 13 13 LYS HA H 13 5.520 5.431 0.089 1 1 143 . 14 1 1 A 13 13 LYS CA C 13 54.300 54.869 -0.569 1 1 144 . 14 1 1 A 13 13 LYS CB C 13 38.300 35.939 2.361 1 1 148 . 14 1 1 A 13 13 LYS N N 13 121.300 120.402 0.898 1 1 149 . 14 1 1 A 14 14 PHE H H 14 9.370 8.966 0.404 1 1 150 . 14 1 1 A 14 14 PHE HA H 14 5.610 5.607 0.003 1 1 158 . 14 1 1 A 14 14 PHE CA C 14 54.600 55.311 -0.711 1 1 159 . 14 1 1 A 14 14 PHE CB C 14 42.000 41.323 0.677 1 1 163 . 14 1 1 A 14 14 PHE N N 14 118.100 120.507 -2.407 1 1 164 . 14 1 1 A 15 15 LEU H H 15 8.110 9.103 -0.993 1 1 165 . 14 1 1 A 15 15 LEU HA H 15 4.540 4.623 -0.083 1 1 175 . 14 1 1 A 15 15 LEU CA C 15 54.400 54.572 -0.172 1 1 176 . 14 1 1 A 15 15 LEU CB C 15 43.200 42.641 0.559 1 1 180 . 14 1 1 A 15 15 LEU N N 15 123.800 124.437 -0.637 1 1 181 . 14 1 1 A 16 16 MET H H 16 8.440 8.992 -0.552 1 1 182 . 14 1 1 A 16 16 MET HA H 16 4.640 5.002 -0.362 1 1 190 . 14 1 1 A 16 16 MET CA C 16 53.800 53.971 -0.171 1 1 191 . 14 1 1 A 16 16 MET CB C 16 33.300 34.888 -1.588 1 1 194 . 14 1 1 A 16 16 MET N N 16 126.800 126.922 -0.122 1 1 195 . 14 1 1 A 17 17 GLY H H 17 8.840 9.223 -0.383 1 1 196 . 14 1 1 A 17 17 GLY HA2 H 17 4.040 3.888 0.152 1 1 197 . 14 1 1 A 17 17 GLY HA3 H 17 3.640 3.890 -0.250 1 1 198 . 14 1 1 A 17 17 GLY CA C 17 47.200 46.677 0.523 1 1 199 . 14 1 1 A 17 17 GLY N N 17 116.800 114.065 2.735 1 1 200 . 14 1 1 A 18 18 ASP H H 18 8.590 8.551 0.039 1 1 201 . 14 1 1 A 18 18 ASP HA H 18 4.570 4.208 0.362 1 1 204 . 14 1 1 A 18 18 ASP CA C 18 53.600 55.734 -2.134 1 1 205 . 14 1 1 A 18 18 ASP CB C 18 40.800 39.472 1.328 1 1 206 . 14 1 1 A 18 18 ASP N N 18 124.100 112.213 11.887 1 1 207 . 14 1 1 A 19 19 LYS H H 19 7.700 7.607 0.093 1 1 208 . 14 1 1 A 19 19 LYS HA H 19 4.520 4.783 -0.263 1 1 217 . 14 1 1 A 19 19 LYS CA C 19 54.600 54.693 -0.093 1 1 218 . 14 1 1 A 19 19 LYS CB C 19 34.800 35.436 -0.636 1 1 222 . 14 1 1 A 19 19 LYS N N 19 119.900 118.207 1.693 1 1 223 . 14 1 1 A 20 20 LEU H H 20 8.490 8.894 -0.404 1 1 224 . 14 1 1 A 20 20 LEU HA H 20 4.520 4.693 -0.173 1 1 234 . 14 1 1 A 20 20 LEU CA C 20 54.300 54.050 0.250 1 1 235 . 14 1 1 A 20 20 LEU CB C 20 42.300 41.893 0.407 1 1 239 . 14 1 1 A 20 20 LEU N N 20 125.400 124.519 0.881 1 1 240 . 14 1 1 A 21 21 GLN H H 21 9.000 8.177 0.823 1 1 241 . 14 1 1 A 21 21 GLN HA H 21 4.870 4.718 0.152 1 1 248 . 14 1 1 A 21 21 GLN CA C 21 51.300 51.822 -0.522 1 1 249 . 14 1 1 A 21 21 GLN CB C 21 30.600 28.912 1.688 1 1 251 . 14 1 1 A 21 21 GLN N N 21 125.900 124.172 1.728 1 1 253 . 14 1 1 A 22 22 PRO HA H 22 5.160 5.316 -0.156 1 1 260 . 14 1 1 A 22 22 PRO CA C 22 61.900 62.916 -1.016 1 1 261 . 14 1 1 A 22 22 PRO CB C 22 32.600 31.854 0.746 1 1 264 . 14 1 1 A 23 23 PHE H H 23 8.310 8.903 -0.593 1 1 265 . 14 1 1 A 23 23 PHE HA H 23 5.200 5.486 -0.286 1 1 273 . 14 1 1 A 23 23 PHE CA C 23 56.900 55.372 1.528 1 1 274 . 14 1 1 A 23 23 PHE CB C 23 42.900 42.489 0.411 1 1 278 . 14 1 1 A 23 23 PHE N N 23 116.600 118.648 -2.048 1 1 279 . 14 1 1 A 24 24 THR H H 24 8.470 9.026 -0.556 1 1 280 . 14 1 1 A 24 24 THR HA H 24 5.150 4.831 0.319 1 1 285 . 14 1 1 A 24 24 THR CA C 24 61.700 61.670 0.030 1 1 286 . 14 1 1 A 24 24 THR CB C 24 71.200 69.791 1.409 1 1 288 . 14 1 1 A 24 24 THR N N 24 117.200 115.789 1.411 1 1 289 . 14 1 1 A 25 25 LYS H H 25 9.660 9.229 0.431 1 1 290 . 14 1 1 A 25 25 LYS HA H 25 4.920 4.979 -0.059 1 1 299 . 14 1 1 A 25 25 LYS CA C 25 53.800 55.122 -1.322 1 1 300 . 14 1 1 A 25 25 LYS CB C 25 36.900 34.492 2.408 1 1 304 . 14 1 1 A 25 25 LYS N N 25 127.300 126.563 0.737 1 1 305 . 14 1 1 A 26 26 GLU H H 26 8.830 9.059 -0.229 1 1 306 . 14 1 1 A 26 26 GLU HA H 26 5.550 4.884 0.666 1 1 311 . 14 1 1 A 26 26 GLU CA C 26 54.200 55.930 -1.730 1 1 312 . 14 1 1 A 26 26 GLU CB C 26 31.600 29.900 1.700 1 1 314 . 14 1 1 A 26 26 GLU N N 26 124.200 124.124 0.076 1 1 315 . 14 1 1 A 27 27 LEU H H 27 9.080 8.792 0.288 1 1 316 . 14 1 1 A 27 27 LEU HA H 27 4.670 5.285 -0.615 1 1 326 . 14 1 1 A 27 27 LEU CA C 27 54.500 52.723 1.777 1 1 327 . 14 1 1 A 27 27 LEU CB C 27 45.100 45.472 -0.372 1 1 331 . 14 1 1 A 27 27 LEU N N 27 119.900 119.844 0.056 1 1 332 . 14 1 1 A 28 28 ASN H H 28 8.580 8.823 -0.243 1 1 333 . 14 1 1 A 28 28 ASN HA H 28 5.590 5.379 0.211 1 1 338 . 14 1 1 A 28 28 ASN CA C 28 51.800 52.225 -0.425 1 1 339 . 14 1 1 A 28 28 ASN CB C 28 39.800 39.979 -0.179 1 1 340 . 14 1 1 A 28 28 ASN N N 28 118.300 117.585 0.715 1 1 342 . 14 1 1 A 29 29 ALA H H 29 8.860 8.868 -0.008 1 1 343 . 14 1 1 A 29 29 ALA HA H 29 4.540 4.724 -0.184 1 1 347 . 14 1 1 A 29 29 ALA CA C 29 51.700 51.343 0.357 1 1 348 . 14 1 1 A 29 29 ALA CB C 29 21.700 22.836 -1.136 1 1 349 . 14 1 1 A 29 29 ALA N N 29 123.700 121.481 2.219 1 1 350 . 14 1 1 A 30 30 ILE H H 30 8.790 8.568 0.222 1 1 351 . 14 1 1 A 30 30 ILE HA H 30 4.220 4.195 0.025 1 1 361 . 14 1 1 A 30 30 ILE CA C 30 62.700 62.703 -0.003 1 1 362 . 14 1 1 A 30 30 ILE CB C 30 38.200 38.423 -0.223 1 1 366 . 14 1 1 A 30 30 ILE N N 30 118.700 117.993 0.707 1 1 367 . 14 1 1 A 31 31 ARG H H 31 7.570 7.729 -0.159 1 1 368 . 14 1 1 A 31 31 ARG HA H 31 4.710 4.639 0.071 1 1 375 . 14 1 1 A 31 31 ARG CA C 31 54.000 54.617 -0.617 1 1 376 . 14 1 1 A 31 31 ARG CB C 31 32.700 31.480 1.220 1 1 379 . 14 1 1 A 31 31 ARG N N 31 114.200 116.854 -2.654 1 1 380 . 14 1 1 A 32 32 GLU H H 32 9.230 8.831 0.399 1 1 381 . 14 1 1 A 32 32 GLU HA H 32 2.910 3.418 -0.508 1 1 386 . 14 1 1 A 32 32 GLU CA C 32 59.600 59.127 0.473 1 1 387 . 14 1 1 A 32 32 GLU CB C 32 29.200 28.963 0.237 1 1 389 . 14 1 1 A 32 32 GLU N N 32 123.600 119.687 3.913 1 1 390 . 14 1 1 A 33 33 GLU H H 33 9.420 8.383 1.037 1 1 391 . 14 1 1 A 33 33 GLU HA H 33 4.040 3.862 0.178 1 1 396 . 14 1 1 A 33 33 GLU CA C 33 59.600 59.353 0.247 1 1 397 . 14 1 1 A 33 33 GLU CB C 33 28.800 29.222 -0.422 1 1 399 . 14 1 1 A 33 33 GLU N N 33 115.500 119.822 -4.322 1 1 400 . 14 1 1 A 34 34 GLU H H 34 7.410 7.656 -0.246 1 1 401 . 14 1 1 A 34 34 GLU HA H 34 4.200 4.024 0.176 1 1 406 . 14 1 1 A 34 34 GLU CA C 34 57.200 59.057 -1.857 1 1 407 . 14 1 1 A 34 34 GLU CB C 34 30.700 29.860 0.840 1 1 409 . 14 1 1 A 34 34 GLU N N 34 116.100 119.366 -3.266 1 1 410 . 14 1 1 A 35 35 ILE H H 35 7.600 7.393 0.207 1 1 411 . 14 1 1 A 35 35 ILE HA H 35 3.300 3.641 -0.341 1 1 421 . 14 1 1 A 35 35 ILE CA C 35 63.900 65.262 -1.362 1 1 422 . 14 1 1 A 35 35 ILE CB C 35 37.300 37.568 -0.268 1 1 426 . 14 1 1 A 35 35 ILE N N 35 116.400 120.202 -3.802 1 1 427 . 14 1 1 A 36 36 TYR H H 36 6.790 6.911 -0.121 1 1 428 . 14 1 1 A 36 36 TYR HA H 36 3.350 3.797 -0.447 1 1 435 . 14 1 1 A 36 36 TYR CA C 36 62.200 60.726 1.474 1 1 436 . 14 1 1 A 36 36 TYR CB C 36 37.000 37.932 -0.932 1 1 439 . 14 1 1 A 36 36 TYR N N 36 115.800 120.094 -4.294 1 1 440 . 14 1 1 A 37 37 GLU H H 37 8.290 8.351 -0.061 1 1 441 . 14 1 1 A 37 37 GLU HA H 37 4.120 3.936 0.184 1 1 446 . 14 1 1 A 37 37 GLU CA C 37 59.100 60.024 -0.924 1 1 447 . 14 1 1 A 37 37 GLU CB C 37 28.800 29.417 -0.617 1 1 449 . 14 1 1 A 37 37 GLU N N 37 115.600 118.639 -3.039 1 1 450 . 14 1 1 A 38 38 ARG H H 38 7.510 7.870 -0.360 1 1 451 . 14 1 1 A 38 38 ARG HA H 38 4.070 4.046 0.024 1 1 458 . 14 1 1 A 38 38 ARG CA C 38 58.500 59.044 -0.544 1 1 459 . 14 1 1 A 38 38 ARG CB C 38 29.600 30.128 -0.528 1 1 462 . 14 1 1 A 38 38 ARG N N 38 118.100 119.743 -1.643 1 1 463 . 14 1 1 A 39 39 LEU H H 39 8.150 8.156 -0.006 1 1 464 . 14 1 1 A 39 39 LEU HA H 39 3.850 4.150 -0.300 1 1 474 . 14 1 1 A 39 39 LEU CA C 39 57.400 58.021 -0.621 1 1 475 . 14 1 1 A 39 39 LEU CB C 39 41.100 41.964 -0.864 1 1 479 . 14 1 1 A 39 39 LEU N N 39 120.800 119.409 1.391 1 1 480 . 14 1 1 A 40 40 TYR H H 40 8.730 8.187 0.543 1 1 481 . 14 1 1 A 40 40 TYR HA H 40 4.480 4.273 0.207 1 1 488 . 14 1 1 A 40 40 TYR CA C 40 59.700 61.200 -1.500 1 1 489 . 14 1 1 A 40 40 TYR CB C 40 36.400 37.611 -1.211 1 1 492 . 14 1 1 A 40 40 TYR N N 40 117.900 118.755 -0.855 1 1 493 . 14 1 1 A 41 41 SER H H 41 8.350 7.968 0.382 1 1 494 . 14 1 1 A 41 41 SER HA H 41 4.340 4.286 0.054 1 1 497 . 14 1 1 A 41 41 SER CA C 41 61.400 61.432 -0.032 1 1 498 . 14 1 1 A 41 41 SER CB C 41 62.600 62.740 -0.140 1 1 499 . 14 1 1 A 41 41 SER N N 41 115.500 116.717 -1.217 1 1 500 . 14 1 1 A 42 42 GLU H H 42 7.860 8.271 -0.411 1 1 501 . 14 1 1 A 42 42 GLU HA H 42 4.070 3.972 0.098 1 1 506 . 14 1 1 A 42 42 GLU CA C 42 59.200 59.512 -0.312 1 1 507 . 14 1 1 A 42 42 GLU CB C 42 28.900 29.284 -0.384 1 1 509 . 14 1 1 A 42 42 GLU N N 42 123.300 121.198 2.102 1 1 510 . 14 1 1 A 43 43 PHE H H 43 8.440 8.666 -0.226 1 1 511 . 14 1 1 A 43 43 PHE HA H 43 4.150 4.494 -0.344 1 1 519 . 14 1 1 A 43 43 PHE CA C 43 61.700 57.656 4.044 1 1 520 . 14 1 1 A 43 43 PHE CB C 43 37.700 36.768 0.932 1 1 524 . 14 1 1 A 43 43 PHE N N 43 117.200 119.041 -1.841 1 1 525 . 14 1 1 A 44 44 GLY H H 44 8.360 8.685 -0.325 1 1 526 . 14 1 1 A 44 44 GLY HA2 H 44 3.930 3.874 0.056 1 1 527 . 14 1 1 A 44 44 GLY HA3 H 44 3.930 3.876 0.054 1 1 528 . 14 1 1 A 44 44 GLY CA C 44 47.100 47.415 -0.315 1 1 529 . 14 1 1 A 44 44 GLY N N 44 107.400 108.332 -0.932 1 1 530 . 14 1 1 A 45 45 SER H H 45 8.150 8.040 0.110 1 1 531 . 14 1 1 A 45 45 SER HA H 45 4.300 4.284 0.016 1 1 534 . 14 1 1 A 45 45 SER CA C 45 60.400 60.884 -0.484 1 1 535 . 14 1 1 A 45 45 SER CB C 45 63.000 63.958 -0.958 1 1 536 . 14 1 1 A 45 45 SER N N 45 116.100 117.159 -1.059 1 1 537 . 14 1 1 A 46 46 LYS H H 46 8.330 8.135 0.195 1 1 538 . 14 1 1 A 46 46 LYS HA H 46 4.090 4.093 -0.003 1 1 547 . 14 1 1 A 46 46 LYS CA C 46 57.800 57.796 0.004 1 1 548 . 14 1 1 A 46 46 LYS CB C 46 32.400 31.773 0.627 1 1 552 . 14 1 1 A 46 46 LYS N N 46 119.300 119.090 0.210 1 1 553 . 14 1 1 A 47 47 HIS H H 47 7.020 7.811 -0.791 1 1 554 . 14 1 1 A 47 47 HIS HA H 47 4.870 4.602 0.268 1 1 558 . 14 1 1 A 47 47 HIS CA C 47 55.000 56.132 -1.132 1 1 559 . 14 1 1 A 47 47 HIS CB C 47 31.400 31.764 -0.364 1 1 561 . 14 1 1 A 47 47 HIS N N 47 112.700 116.427 -3.727 1 1 562 . 14 1 1 A 48 48 ARG H H 48 7.470 8.012 -0.542 1 1 563 . 14 1 1 A 48 48 ARG HA H 48 4.220 4.013 0.207 1 1 570 . 14 1 1 A 48 48 ARG CA C 48 56.800 57.049 -0.249 1 1 571 . 14 1 1 A 48 48 ARG CB C 48 26.600 27.368 -0.768 1 1 574 . 14 1 1 A 48 48 ARG N N 48 115.600 116.423 -0.823 1 1 575 . 14 1 1 A 49 49 VAL H H 49 7.620 7.590 0.030 1 1 576 . 14 1 1 A 49 49 VAL HA H 49 4.630 4.516 0.114 1 1 584 . 14 1 1 A 49 49 VAL CA C 49 58.500 58.607 -0.107 1 1 585 . 14 1 1 A 49 49 VAL CB C 49 33.800 34.209 -0.409 1 1 588 . 14 1 1 A 49 49 VAL N N 49 119.500 119.223 0.277 1 1 589 . 14 1 1 A 50 50 PRO HA H 50 4.530 4.652 -0.122 1 1 596 . 14 1 1 A 50 50 PRO CA C 50 61.700 62.731 -1.031 1 1 597 . 14 1 1 A 50 50 PRO CB C 50 32.300 32.159 0.141 1 1 600 . 14 1 1 A 51 51 ARG H H 51 8.200 8.307 -0.107 1 1 601 . 14 1 1 A 51 51 ARG HA H 51 3.750 3.535 0.215 1 1 608 . 14 1 1 A 51 51 ARG CA C 51 59.100 58.449 0.651 1 1 609 . 14 1 1 A 51 51 ARG CB C 51 29.200 28.887 0.313 1 1 612 . 14 1 1 A 51 51 ARG N N 51 120.200 123.680 -3.480 1 1 613 . 14 1 1 A 52 52 SER H H 52 7.840 7.862 -0.022 1 1 614 . 14 1 1 A 52 52 SER HA H 52 4.170 4.167 0.003 1 1 617 . 14 1 1 A 52 52 SER CA C 52 59.400 61.020 -1.620 1 1 618 . 14 1 1 A 52 52 SER CB C 52 62.200 63.141 -0.941 1 1 619 . 14 1 1 A 52 52 SER N N 52 110.900 115.025 -4.125 1 1 620 . 14 1 1 A 53 53 LYS H H 53 7.930 7.708 0.222 1 1 621 . 14 1 1 A 53 53 LYS HA H 53 4.470 4.388 0.082 1 1 630 . 14 1 1 A 53 53 LYS CA C 53 55.100 56.892 -1.792 1 1 631 . 14 1 1 A 53 53 LYS CB C 53 32.500 32.852 -0.352 1 1 635 . 14 1 1 A 53 53 LYS N N 53 120.400 117.686 2.714 1 1 636 . 14 1 1 A 54 54 VAL H H 54 7.460 7.337 0.123 1 1 637 . 14 1 1 A 54 54 VAL HA H 54 4.150 4.125 0.025 1 1 645 . 14 1 1 A 54 54 VAL CA C 54 62.300 62.350 -0.050 1 1 646 . 14 1 1 A 54 54 VAL CB C 54 33.100 32.356 0.744 1 1 649 . 14 1 1 A 54 54 VAL N N 54 120.300 120.494 -0.194 1 1 650 . 14 1 1 A 55 55 LYS H H 55 9.260 9.256 0.004 1 1 651 . 14 1 1 A 55 55 LYS HA H 55 4.760 5.085 -0.325 1 1 660 . 14 1 1 A 55 55 LYS CA C 55 54.000 54.593 -0.593 1 1 661 . 14 1 1 A 55 55 LYS CB C 55 33.600 35.057 -1.457 1 1 665 . 14 1 1 A 55 55 LYS N N 55 128.300 128.832 -0.532 1 1 666 . 14 1 1 A 56 56 ILE H H 56 8.910 9.049 -0.139 1 1 667 . 14 1 1 A 56 56 ILE HA H 56 3.840 4.283 -0.443 1 1 677 . 14 1 1 A 56 56 ILE CA C 56 63.100 60.907 2.193 1 1 678 . 14 1 1 A 56 56 ILE CB C 56 37.900 38.278 -0.378 1 1 682 . 14 1 1 A 56 56 ILE N N 56 127.100 127.846 -0.746 1 1 683 . 14 1 1 A 57 57 GLU H H 57 9.080 8.674 0.406 1 1 684 . 14 1 1 A 57 57 GLU HA H 57 4.480 4.476 0.004 1 1 689 . 14 1 1 A 57 57 GLU CA C 57 57.100 58.091 -0.991 1 1 690 . 14 1 1 A 57 57 GLU CB C 57 31.600 30.556 1.044 1 1 692 . 14 1 1 A 57 57 GLU N N 57 126.800 127.263 -0.463 1 1 693 . 14 1 1 A 58 58 GLU H H 58 8.090 8.239 -0.149 1 1 694 . 14 1 1 A 58 58 GLU HA H 58 4.650 4.924 -0.274 1 1 699 . 14 1 1 A 58 58 GLU CA C 58 55.900 55.064 0.836 1 1 700 . 14 1 1 A 58 58 GLU CB C 58 33.700 33.393 0.307 1 1 702 . 14 1 1 A 58 58 GLU N N 58 118.200 117.503 0.697 1 1 703 . 14 1 1 A 59 59 ILE H H 59 8.530 9.125 -0.595 1 1 704 . 14 1 1 A 59 59 ILE HA H 59 4.670 5.026 -0.356 1 1 714 . 14 1 1 A 59 59 ILE CA C 59 61.100 59.943 1.157 1 1 715 . 14 1 1 A 59 59 ILE CB C 59 41.000 40.519 0.481 1 1 719 . 14 1 1 A 59 59 ILE N N 59 122.900 126.875 -3.975 1 1 720 . 14 1 1 A 60 60 GLU H H 60 8.900 8.816 0.084 1 1 721 . 14 1 1 A 60 60 GLU HA H 60 4.850 4.950 -0.100 1 1 726 . 14 1 1 A 60 60 GLU CA C 60 54.100 55.117 -1.017 1 1 727 . 14 1 1 A 60 60 GLU CB C 60 33.500 33.594 -0.094 1 1 729 . 14 1 1 A 60 60 GLU N N 60 126.500 126.908 -0.408 1 1 730 . 14 1 1 A 61 61 GLU H H 61 8.970 8.746 0.224 1 1 731 . 14 1 1 A 61 61 GLU HA H 61 4.460 4.853 -0.393 1 1 736 . 14 1 1 A 61 61 GLU CA C 61 56.000 55.686 0.314 1 1 737 . 14 1 1 A 61 61 GLU CB C 61 29.300 31.060 -1.760 1 1 739 . 14 1 1 A 61 61 GLU N N 61 127.000 126.922 0.078 1 1 740 . 14 1 1 A 62 62 ILE H H 62 8.450 8.893 -0.443 1 1 741 . 14 1 1 A 62 62 ILE HA H 62 4.680 5.020 -0.340 1 1 751 . 14 1 1 A 62 62 ILE CA C 62 59.000 58.534 0.466 1 1 752 . 14 1 1 A 62 62 ILE CB C 62 40.700 42.152 -1.452 1 1 756 . 14 1 1 A 62 62 ILE N N 62 121.200 121.426 -0.226 1 1 757 . 14 1 1 A 63 63 SER H H 63 8.450 8.450 0.000 1 1 758 . 14 1 1 A 63 63 SER HA H 63 4.790 4.736 0.054 1 1 761 . 14 1 1 A 63 63 SER CA C 63 55.900 56.915 -1.015 1 1 762 . 14 1 1 A 63 63 SER CB C 63 63.400 63.218 0.182 1 1 763 . 14 1 1 A 63 63 SER N N 63 117.300 118.076 -0.776 1 1 764 . 14 1 1 A 64 64 PRO HA H 64 4.030 4.306 -0.276 1 1 771 . 14 1 1 A 64 64 PRO CA C 64 65.100 65.242 -0.142 1 1 772 . 14 1 1 A 64 64 PRO CB C 64 31.600 31.993 -0.393 1 1 775 . 14 1 1 A 65 65 GLU H H 65 8.500 9.083 -0.583 1 1 776 . 14 1 1 A 65 65 GLU HA H 65 4.050 4.130 -0.080 1 1 781 . 14 1 1 A 65 65 GLU CA C 65 58.200 58.250 -0.050 1 1 782 . 14 1 1 A 65 65 GLU CB C 65 28.900 28.103 0.797 1 1 784 . 14 1 1 A 65 65 GLU N N 65 114.800 116.033 -1.233 1 1 785 . 14 1 1 A 66 66 GLU H H 66 7.860 7.762 0.098 1 1 786 . 14 1 1 A 66 66 GLU HA H 66 4.220 4.369 -0.149 1 1 791 . 14 1 1 A 66 66 GLU CA C 66 55.800 56.857 -1.057 1 1 792 . 14 1 1 A 66 66 GLU CB C 66 31.100 30.353 0.747 1 1 794 . 14 1 1 A 66 66 GLU N N 66 118.200 118.361 -0.161 1 1 795 . 14 1 1 A 67 67 VAL H H 67 7.030 7.427 -0.397 1 1 796 . 14 1 1 A 67 67 VAL HA H 67 3.600 4.287 -0.687 1 1 804 . 14 1 1 A 67 67 VAL CA C 67 63.100 63.577 -0.477 1 1 805 . 14 1 1 A 67 67 VAL CB C 67 32.400 32.050 0.350 1 1 808 . 14 1 1 A 67 67 VAL N N 67 120.700 120.863 -0.163 1 1 809 . 14 1 1 A 68 68 GLN H H 68 10.280 9.031 1.249 1 1 810 . 14 1 1 A 68 68 GLN HA H 68 4.330 4.235 0.095 1 1 817 . 14 1 1 A 68 68 GLN CA C 68 55.500 57.889 -2.389 1 1 818 . 14 1 1 A 68 68 GLN CB C 68 30.600 29.057 1.543 1 1 820 . 14 1 1 A 68 68 GLN N N 68 127.700 126.574 1.126 1 1 822 . 14 1 1 A 69 69 ASP H H 69 8.860 7.748 1.112 1 1 823 . 14 1 1 A 69 69 ASP HA H 69 4.760 4.794 -0.034 1 1 826 . 14 1 1 A 69 69 ASP CA C 69 52.100 51.755 0.345 1 1 827 . 14 1 1 A 69 69 ASP CB C 69 42.000 41.694 0.306 1 1 828 . 14 1 1 A 69 69 ASP N N 69 125.600 120.614 4.986 1 1 829 . 14 1 1 A 70 70 PRO HA H 70 4.170 4.443 -0.273 1 1 836 . 14 1 1 A 70 70 PRO CA C 70 64.600 64.170 0.430 1 1 837 . 14 1 1 A 70 70 PRO CB C 70 32.200 31.952 0.248 1 1 840 . 14 1 1 A 71 71 VAL H H 71 8.250 7.012 1.238 1 1 841 . 14 1 1 A 71 71 VAL HA H 71 3.740 3.796 -0.056 1 1 849 . 14 1 1 A 71 71 VAL CA C 71 65.400 65.206 0.194 1 1 850 . 14 1 1 A 71 71 VAL CB C 71 31.300 31.739 -0.439 1 1 853 . 14 1 1 A 71 71 VAL N N 71 120.900 116.393 4.507 1 1 854 . 14 1 1 A 72 72 VAL H H 72 7.490 8.080 -0.590 1 1 855 . 14 1 1 A 72 72 VAL HA H 72 3.660 3.492 0.168 1 1 863 . 14 1 1 A 72 72 VAL CA C 72 65.100 66.888 -1.788 1 1 864 . 14 1 1 A 72 72 VAL CB C 72 31.400 31.519 -0.119 1 1 867 . 14 1 1 A 72 72 VAL N N 72 122.000 119.872 2.128 1 1 868 . 14 1 1 A 73 73 LYS H H 73 8.440 8.002 0.438 1 1 869 . 14 1 1 A 73 73 LYS HA H 73 3.730 3.900 -0.170 1 1 878 . 14 1 1 A 73 73 LYS CA C 73 59.200 59.336 -0.136 1 1 879 . 14 1 1 A 73 73 LYS CB C 73 32.600 32.319 0.281 1 1 883 . 14 1 1 A 73 73 LYS N N 73 120.600 120.241 0.359 1 1 884 . 14 1 1 A 74 74 ALA H H 74 7.460 7.388 0.072 1 1 885 . 14 1 1 A 74 74 ALA HA H 74 4.120 4.061 0.059 1 1 889 . 14 1 1 A 74 74 ALA CA C 74 53.900 55.058 -1.158 1 1 890 . 14 1 1 A 74 74 ALA CB C 74 17.900 18.227 -0.327 1 1 891 . 14 1 1 A 74 74 ALA N N 74 119.000 120.522 -1.522 1 1 892 . 14 1 1 A 75 75 LEU H H 75 7.600 8.092 -0.492 1 1 893 . 14 1 1 A 75 75 LEU HA H 75 4.130 4.081 0.049 1 1 903 . 14 1 1 A 75 75 LEU CA C 75 57.200 57.457 -0.257 1 1 904 . 14 1 1 A 75 75 LEU CB C 75 41.900 41.665 0.235 1 1 908 . 14 1 1 A 75 75 LEU N N 75 119.700 120.031 -0.331 1 1 909 . 14 1 1 A 76 76 VAL H H 76 8.120 7.355 0.765 1 1 910 . 14 1 1 A 76 76 VAL HA H 76 3.830 3.801 0.029 1 1 918 . 14 1 1 A 76 76 VAL CA C 76 64.200 65.803 -1.603 1 1 919 . 14 1 1 A 76 76 VAL CB C 76 31.600 31.785 -0.185 1 1 922 . 14 1 1 A 76 76 VAL N N 76 116.600 118.757 -2.157 1 1 923 . 14 1 1 A 77 77 GLN H H 77 7.950 8.310 -0.360 1 1 924 . 14 1 1 A 77 77 GLN HA H 77 4.140 3.978 0.162 1 1 931 . 14 1 1 A 77 77 GLN CA C 77 57.400 58.920 -1.520 1 1 932 . 14 1 1 A 77 77 GLN CB C 77 28.500 28.334 0.166 1 1 934 . 14 1 1 A 77 77 GLN N N 77 119.700 117.865 1.835 1 1 936 . 14 1 1 A 78 78 ARG H H 78 7.880 8.364 -0.484 1 1 937 . 14 1 1 A 78 78 ARG HA H 78 4.200 4.001 0.199 1 1 944 . 14 1 1 A 78 78 ARG CA C 78 57.200 58.848 -1.648 1 1 945 . 14 1 1 A 78 78 ARG CB C 78 30.100 30.402 -0.302 1 1 948 . 14 1 1 A 78 78 ARG N N 78 119.700 118.339 1.361 1 1 949 . 14 1 1 A 79 79 LEU H H 79 8.060 7.469 0.591 1 1 950 . 14 1 1 A 79 79 LEU HA H 79 4.210 4.524 -0.314 1 1 960 . 14 1 1 A 79 79 LEU CA C 79 55.700 54.705 0.995 1 1 961 . 14 1 1 A 79 79 LEU CB C 79 41.900 41.898 0.002 1 1 965 . 14 1 1 A 79 79 LEU N N 79 121.100 115.308 5.792 1 1 966 . 14 1 1 A 80 80 GLU H H 80 8.120 7.692 0.428 1 1 967 . 14 1 1 A 80 80 GLU HA H 80 4.160 4.411 -0.251 1 1 972 . 14 1 1 A 80 80 GLU CA C 80 56.700 56.796 -0.096 1 1 973 . 14 1 1 A 80 80 GLU CB C 80 29.900 31.053 -1.153 1 1 975 . 14 1 1 A 80 80 GLU N N 80 119.500 121.202 -1.702 1 1 976 . 14 1 1 A 81 81 HIS H H 81 8.080 9.007 -0.927 1 1 1 . 15 1 1 A 3 3 MET H H 3 8.510 8.444 0.066 1 1 2 . 15 1 1 A 3 3 MET HA H 3 4.470 4.294 0.176 1 1 7 . 15 1 1 A 3 3 MET CA C 3 55.200 56.456 -1.256 1 1 8 . 15 1 1 A 3 3 MET CB C 3 33.400 32.947 0.453 1 1 10 . 15 1 1 A 3 3 MET N N 3 122.300 120.770 1.530 1 1 11 . 15 1 1 A 4 4 LYS H H 4 8.510 8.593 -0.083 1 1 12 . 15 1 1 A 4 4 LYS HA H 4 4.330 4.728 -0.398 1 1 21 . 15 1 1 A 4 4 LYS CA C 4 56.000 54.209 1.791 1 1 22 . 15 1 1 A 4 4 LYS CB C 4 32.800 34.023 -1.223 1 1 26 . 15 1 1 A 4 4 LYS N N 4 123.000 125.772 -2.772 1 1 27 . 15 1 1 A 5 5 THR H H 5 7.980 8.732 -0.752 1 1 28 . 15 1 1 A 5 5 THR HA H 5 4.170 4.613 -0.443 1 1 33 . 15 1 1 A 5 5 THR CA C 5 62.100 62.132 -0.032 1 1 34 . 15 1 1 A 5 5 THR CB C 5 69.300 69.512 -0.212 1 1 36 . 15 1 1 A 5 5 THR N N 5 115.200 116.955 -1.755 1 1 37 . 15 1 1 A 6 6 LYS H H 6 8.280 8.830 -0.550 1 1 38 . 15 1 1 A 6 6 LYS HA H 6 4.380 4.664 -0.284 1 1 47 . 15 1 1 A 6 6 LYS CA C 6 55.200 54.316 0.884 1 1 48 . 15 1 1 A 6 6 LYS CB C 6 35.800 34.570 1.230 1 1 52 . 15 1 1 A 6 6 LYS N N 6 124.200 126.832 -2.632 1 1 53 . 15 1 1 A 7 7 ILE H H 7 8.280 8.369 -0.089 1 1 54 . 15 1 1 A 7 7 ILE HA H 7 4.490 4.656 -0.166 1 1 64 . 15 1 1 A 7 7 ILE CA C 7 59.700 60.187 -0.487 1 1 65 . 15 1 1 A 7 7 ILE CB C 7 38.500 38.666 -0.166 1 1 69 . 15 1 1 A 7 7 ILE N N 7 120.100 122.433 -2.333 1 1 70 . 15 1 1 A 8 8 PHE H H 8 8.940 9.583 -0.643 1 1 71 . 15 1 1 A 8 8 PHE HA H 8 5.280 5.406 -0.126 1 1 79 . 15 1 1 A 8 8 PHE CA C 8 55.800 56.263 -0.463 1 1 80 . 15 1 1 A 8 8 PHE CB C 8 42.600 41.718 0.882 1 1 84 . 15 1 1 A 8 8 PHE N N 8 122.300 126.072 -3.772 1 1 85 . 15 1 1 A 9 9 ARG H H 9 9.590 9.063 0.527 1 1 86 . 15 1 1 A 9 9 ARG HA H 9 5.080 4.767 0.313 1 1 93 . 15 1 1 A 9 9 ARG CA C 9 54.900 55.424 -0.524 1 1 94 . 15 1 1 A 9 9 ARG CB C 9 32.700 31.112 1.588 1 1 97 . 15 1 1 A 9 9 ARG N N 9 122.700 124.839 -2.139 1 1 98 . 15 1 1 A 10 10 VAL H H 10 9.660 9.015 0.645 1 1 99 . 15 1 1 A 10 10 VAL HA H 10 5.010 4.698 0.312 1 1 107 . 15 1 1 A 10 10 VAL CA C 10 60.000 61.903 -1.903 1 1 108 . 15 1 1 A 10 10 VAL CB C 10 34.100 32.431 1.669 1 1 111 . 15 1 1 A 10 10 VAL N N 10 129.100 126.929 2.171 1 1 112 . 15 1 1 A 11 11 LYS H H 11 8.930 9.297 -0.367 1 1 113 . 15 1 1 A 11 11 LYS HA H 11 5.040 5.196 -0.156 1 1 122 . 15 1 1 A 11 11 LYS CA C 11 53.600 54.323 -0.723 1 1 123 . 15 1 1 A 11 11 LYS CB C 11 36.300 35.444 0.856 1 1 127 . 15 1 1 A 11 11 LYS N N 11 124.500 127.980 -3.480 1 1 128 . 15 1 1 A 12 12 GLY H H 12 7.130 7.690 -0.560 1 1 129 . 15 1 1 A 12 12 GLY HA2 H 12 3.820 3.789 0.031 1 1 130 . 15 1 1 A 12 12 GLY HA3 H 12 4.270 4.101 0.169 1 1 131 . 15 1 1 A 12 12 GLY CA C 12 45.900 45.381 0.519 1 1 132 . 15 1 1 A 12 12 GLY N N 12 108.500 111.841 -3.341 1 1 133 . 15 1 1 A 13 13 LYS H H 13 9.070 8.476 0.594 1 1 134 . 15 1 1 A 13 13 LYS HA H 13 5.520 5.270 0.250 1 1 143 . 15 1 1 A 13 13 LYS CA C 13 54.300 54.855 -0.555 1 1 144 . 15 1 1 A 13 13 LYS CB C 13 38.300 36.407 1.893 1 1 148 . 15 1 1 A 13 13 LYS N N 13 121.300 120.503 0.797 1 1 149 . 15 1 1 A 14 14 PHE H H 14 9.370 9.087 0.283 1 1 150 . 15 1 1 A 14 14 PHE HA H 14 5.610 5.880 -0.270 1 1 158 . 15 1 1 A 14 14 PHE CA C 14 54.600 55.246 -0.646 1 1 159 . 15 1 1 A 14 14 PHE CB C 14 42.000 42.389 -0.389 1 1 163 . 15 1 1 A 14 14 PHE N N 14 118.100 119.498 -1.398 1 1 164 . 15 1 1 A 15 15 LEU H H 15 8.110 9.288 -1.178 1 1 165 . 15 1 1 A 15 15 LEU HA H 15 4.540 4.765 -0.225 1 1 175 . 15 1 1 A 15 15 LEU CA C 15 54.400 54.513 -0.113 1 1 176 . 15 1 1 A 15 15 LEU CB C 15 43.200 42.764 0.436 1 1 180 . 15 1 1 A 15 15 LEU N N 15 123.800 124.746 -0.946 1 1 181 . 15 1 1 A 16 16 MET H H 16 8.440 9.000 -0.560 1 1 182 . 15 1 1 A 16 16 MET HA H 16 4.640 5.035 -0.395 1 1 190 . 15 1 1 A 16 16 MET CA C 16 53.800 53.748 0.052 1 1 191 . 15 1 1 A 16 16 MET CB C 16 33.300 34.540 -1.240 1 1 194 . 15 1 1 A 16 16 MET N N 16 126.800 127.027 -0.227 1 1 195 . 15 1 1 A 17 17 GLY H H 17 8.840 9.191 -0.351 1 1 196 . 15 1 1 A 17 17 GLY HA2 H 17 4.040 3.886 0.154 1 1 197 . 15 1 1 A 17 17 GLY HA3 H 17 3.640 3.886 -0.246 1 1 198 . 15 1 1 A 17 17 GLY CA C 17 47.200 46.641 0.559 1 1 199 . 15 1 1 A 17 17 GLY N N 17 116.800 114.381 2.419 1 1 200 . 15 1 1 A 18 18 ASP H H 18 8.590 8.557 0.033 1 1 201 . 15 1 1 A 18 18 ASP HA H 18 4.570 4.239 0.331 1 1 204 . 15 1 1 A 18 18 ASP CA C 18 53.600 55.697 -2.097 1 1 205 . 15 1 1 A 18 18 ASP CB C 18 40.800 39.551 1.249 1 1 206 . 15 1 1 A 18 18 ASP N N 18 124.100 112.325 11.775 1 1 207 . 15 1 1 A 19 19 LYS H H 19 7.700 7.345 0.355 1 1 208 . 15 1 1 A 19 19 LYS HA H 19 4.520 4.754 -0.234 1 1 217 . 15 1 1 A 19 19 LYS CA C 19 54.600 54.589 0.011 1 1 218 . 15 1 1 A 19 19 LYS CB C 19 34.800 35.190 -0.390 1 1 222 . 15 1 1 A 19 19 LYS N N 19 119.900 118.064 1.836 1 1 223 . 15 1 1 A 20 20 LEU H H 20 8.490 8.868 -0.378 1 1 224 . 15 1 1 A 20 20 LEU HA H 20 4.520 4.803 -0.283 1 1 234 . 15 1 1 A 20 20 LEU CA C 20 54.300 54.027 0.273 1 1 235 . 15 1 1 A 20 20 LEU CB C 20 42.300 42.142 0.158 1 1 239 . 15 1 1 A 20 20 LEU N N 20 125.400 124.260 1.140 1 1 240 . 15 1 1 A 21 21 GLN H H 21 9.000 8.279 0.721 1 1 241 . 15 1 1 A 21 21 GLN HA H 21 4.870 4.660 0.210 1 1 248 . 15 1 1 A 21 21 GLN CA C 21 51.300 51.540 -0.240 1 1 249 . 15 1 1 A 21 21 GLN CB C 21 30.600 29.625 0.975 1 1 251 . 15 1 1 A 21 21 GLN N N 21 125.900 123.974 1.926 1 1 253 . 15 1 1 A 22 22 PRO HA H 22 5.160 5.294 -0.134 1 1 260 . 15 1 1 A 22 22 PRO CA C 22 61.900 62.861 -0.961 1 1 261 . 15 1 1 A 22 22 PRO CB C 22 32.600 32.046 0.554 1 1 264 . 15 1 1 A 23 23 PHE H H 23 8.310 8.755 -0.445 1 1 265 . 15 1 1 A 23 23 PHE HA H 23 5.200 5.440 -0.240 1 1 273 . 15 1 1 A 23 23 PHE CA C 23 56.900 55.288 1.612 1 1 274 . 15 1 1 A 23 23 PHE CB C 23 42.900 42.556 0.344 1 1 278 . 15 1 1 A 23 23 PHE N N 23 116.600 118.585 -1.985 1 1 279 . 15 1 1 A 24 24 THR H H 24 8.470 9.032 -0.562 1 1 280 . 15 1 1 A 24 24 THR HA H 24 5.150 5.008 0.142 1 1 285 . 15 1 1 A 24 24 THR CA C 24 61.700 61.472 0.228 1 1 286 . 15 1 1 A 24 24 THR CB C 24 71.200 70.116 1.084 1 1 288 . 15 1 1 A 24 24 THR N N 24 117.200 115.487 1.713 1 1 289 . 15 1 1 A 25 25 LYS H H 25 9.660 9.523 0.137 1 1 290 . 15 1 1 A 25 25 LYS HA H 25 4.920 4.844 0.076 1 1 299 . 15 1 1 A 25 25 LYS CA C 25 53.800 55.573 -1.773 1 1 300 . 15 1 1 A 25 25 LYS CB C 25 36.900 33.620 3.280 1 1 304 . 15 1 1 A 25 25 LYS N N 25 127.300 126.749 0.551 1 1 305 . 15 1 1 A 26 26 GLU H H 26 8.830 8.943 -0.113 1 1 306 . 15 1 1 A 26 26 GLU HA H 26 5.550 5.070 0.480 1 1 311 . 15 1 1 A 26 26 GLU CA C 26 54.200 55.790 -1.590 1 1 312 . 15 1 1 A 26 26 GLU CB C 26 31.600 31.108 0.492 1 1 314 . 15 1 1 A 26 26 GLU N N 26 124.200 124.390 -0.190 1 1 315 . 15 1 1 A 27 27 LEU H H 27 9.080 9.042 0.038 1 1 316 . 15 1 1 A 27 27 LEU HA H 27 4.670 4.959 -0.289 1 1 326 . 15 1 1 A 27 27 LEU CA C 27 54.500 53.793 0.707 1 1 327 . 15 1 1 A 27 27 LEU CB C 27 45.100 46.106 -1.006 1 1 331 . 15 1 1 A 27 27 LEU N N 27 119.900 121.535 -1.635 1 1 332 . 15 1 1 A 28 28 ASN H H 28 8.580 9.000 -0.420 1 1 333 . 15 1 1 A 28 28 ASN HA H 28 5.590 6.025 -0.435 1 1 338 . 15 1 1 A 28 28 ASN CA C 28 51.800 51.709 0.091 1 1 339 . 15 1 1 A 28 28 ASN CB C 28 39.800 40.589 -0.789 1 1 340 . 15 1 1 A 28 28 ASN N N 28 118.300 118.347 -0.047 1 1 342 . 15 1 1 A 29 29 ALA H H 29 8.860 9.144 -0.284 1 1 343 . 15 1 1 A 29 29 ALA HA H 29 4.540 4.681 -0.141 1 1 347 . 15 1 1 A 29 29 ALA CA C 29 51.700 51.306 0.394 1 1 348 . 15 1 1 A 29 29 ALA CB C 29 21.700 22.089 -0.389 1 1 349 . 15 1 1 A 29 29 ALA N N 29 123.700 122.709 0.991 1 1 350 . 15 1 1 A 30 30 ILE H H 30 8.790 8.415 0.375 1 1 351 . 15 1 1 A 30 30 ILE HA H 30 4.220 4.233 -0.013 1 1 361 . 15 1 1 A 30 30 ILE CA C 30 62.700 62.875 -0.175 1 1 362 . 15 1 1 A 30 30 ILE CB C 30 38.200 38.357 -0.157 1 1 366 . 15 1 1 A 30 30 ILE N N 30 118.700 118.491 0.209 1 1 367 . 15 1 1 A 31 31 ARG H H 31 7.570 7.729 -0.159 1 1 368 . 15 1 1 A 31 31 ARG HA H 31 4.710 4.694 0.016 1 1 375 . 15 1 1 A 31 31 ARG CA C 31 54.000 54.122 -0.122 1 1 376 . 15 1 1 A 31 31 ARG CB C 31 32.700 32.576 0.124 1 1 379 . 15 1 1 A 31 31 ARG N N 31 114.200 118.364 -4.164 1 1 380 . 15 1 1 A 32 32 GLU H H 32 9.230 8.908 0.322 1 1 381 . 15 1 1 A 32 32 GLU HA H 32 2.910 3.414 -0.504 1 1 386 . 15 1 1 A 32 32 GLU CA C 32 59.600 59.076 0.524 1 1 387 . 15 1 1 A 32 32 GLU CB C 32 29.200 29.003 0.197 1 1 389 . 15 1 1 A 32 32 GLU N N 32 123.600 119.962 3.638 1 1 390 . 15 1 1 A 33 33 GLU H H 33 9.420 8.354 1.066 1 1 391 . 15 1 1 A 33 33 GLU HA H 33 4.040 3.955 0.085 1 1 396 . 15 1 1 A 33 33 GLU CA C 33 59.600 59.460 0.140 1 1 397 . 15 1 1 A 33 33 GLU CB C 33 28.800 29.316 -0.516 1 1 399 . 15 1 1 A 33 33 GLU N N 33 115.500 120.571 -5.071 1 1 400 . 15 1 1 A 34 34 GLU H H 34 7.410 7.688 -0.278 1 1 401 . 15 1 1 A 34 34 GLU HA H 34 4.200 4.040 0.160 1 1 406 . 15 1 1 A 34 34 GLU CA C 34 57.200 59.019 -1.819 1 1 407 . 15 1 1 A 34 34 GLU CB C 34 30.700 29.589 1.111 1 1 409 . 15 1 1 A 34 34 GLU N N 34 116.100 120.821 -4.721 1 1 410 . 15 1 1 A 35 35 ILE H H 35 7.600 7.258 0.342 1 1 411 . 15 1 1 A 35 35 ILE HA H 35 3.300 3.507 -0.207 1 1 421 . 15 1 1 A 35 35 ILE CA C 35 63.900 65.302 -1.402 1 1 422 . 15 1 1 A 35 35 ILE CB C 35 37.300 37.756 -0.456 1 1 426 . 15 1 1 A 35 35 ILE N N 35 116.400 120.559 -4.159 1 1 427 . 15 1 1 A 36 36 TYR H H 36 6.790 7.332 -0.542 1 1 428 . 15 1 1 A 36 36 TYR HA H 36 3.350 3.821 -0.471 1 1 435 . 15 1 1 A 36 36 TYR CA C 36 62.200 60.807 1.393 1 1 436 . 15 1 1 A 36 36 TYR CB C 36 37.000 38.267 -1.267 1 1 439 . 15 1 1 A 36 36 TYR N N 36 115.800 119.911 -4.111 1 1 440 . 15 1 1 A 37 37 GLU H H 37 8.290 7.915 0.375 1 1 441 . 15 1 1 A 37 37 GLU HA H 37 4.120 3.933 0.187 1 1 446 . 15 1 1 A 37 37 GLU CA C 37 59.100 60.060 -0.960 1 1 447 . 15 1 1 A 37 37 GLU CB C 37 28.800 29.412 -0.612 1 1 449 . 15 1 1 A 37 37 GLU N N 37 115.600 118.677 -3.077 1 1 450 . 15 1 1 A 38 38 ARG H H 38 7.510 7.890 -0.380 1 1 451 . 15 1 1 A 38 38 ARG HA H 38 4.070 4.088 -0.018 1 1 458 . 15 1 1 A 38 38 ARG CA C 38 58.500 59.026 -0.526 1 1 459 . 15 1 1 A 38 38 ARG CB C 38 29.600 30.035 -0.435 1 1 462 . 15 1 1 A 38 38 ARG N N 38 118.100 119.122 -1.022 1 1 463 . 15 1 1 A 39 39 LEU H H 39 8.150 8.299 -0.149 1 1 464 . 15 1 1 A 39 39 LEU HA H 39 3.850 4.131 -0.281 1 1 474 . 15 1 1 A 39 39 LEU CA C 39 57.400 57.914 -0.514 1 1 475 . 15 1 1 A 39 39 LEU CB C 39 41.100 41.980 -0.880 1 1 479 . 15 1 1 A 39 39 LEU N N 39 120.800 118.805 1.995 1 1 480 . 15 1 1 A 40 40 TYR H H 40 8.730 8.137 0.593 1 1 481 . 15 1 1 A 40 40 TYR HA H 40 4.480 4.218 0.262 1 1 488 . 15 1 1 A 40 40 TYR CA C 40 59.700 61.217 -1.517 1 1 489 . 15 1 1 A 40 40 TYR CB C 40 36.400 37.452 -1.052 1 1 492 . 15 1 1 A 40 40 TYR N N 40 117.900 118.605 -0.705 1 1 493 . 15 1 1 A 41 41 SER H H 41 8.350 7.869 0.481 1 1 494 . 15 1 1 A 41 41 SER HA H 41 4.340 4.251 0.089 1 1 497 . 15 1 1 A 41 41 SER CA C 41 61.400 61.618 -0.218 1 1 498 . 15 1 1 A 41 41 SER CB C 41 62.600 62.807 -0.207 1 1 499 . 15 1 1 A 41 41 SER N N 41 115.500 116.689 -1.189 1 1 500 . 15 1 1 A 42 42 GLU H H 42 7.860 8.453 -0.593 1 1 501 . 15 1 1 A 42 42 GLU HA H 42 4.070 3.968 0.102 1 1 506 . 15 1 1 A 42 42 GLU CA C 42 59.200 59.467 -0.267 1 1 507 . 15 1 1 A 42 42 GLU CB C 42 28.900 29.183 -0.283 1 1 509 . 15 1 1 A 42 42 GLU N N 42 123.300 121.304 1.996 1 1 510 . 15 1 1 A 43 43 PHE H H 43 8.440 8.856 -0.416 1 1 511 . 15 1 1 A 43 43 PHE HA H 43 4.150 4.413 -0.263 1 1 519 . 15 1 1 A 43 43 PHE CA C 43 61.700 58.687 3.013 1 1 520 . 15 1 1 A 43 43 PHE CB C 43 37.700 37.208 0.492 1 1 524 . 15 1 1 A 43 43 PHE N N 43 117.200 118.989 -1.789 1 1 525 . 15 1 1 A 44 44 GLY H H 44 8.360 8.338 0.022 1 1 526 . 15 1 1 A 44 44 GLY HA2 H 44 3.930 3.785 0.145 1 1 527 . 15 1 1 A 44 44 GLY HA3 H 44 3.930 3.795 0.135 1 1 528 . 15 1 1 A 44 44 GLY CA C 44 47.100 47.558 -0.458 1 1 529 . 15 1 1 A 44 44 GLY N N 44 107.400 108.272 -0.872 1 1 530 . 15 1 1 A 45 45 SER H H 45 8.150 8.036 0.114 1 1 531 . 15 1 1 A 45 45 SER HA H 45 4.300 4.160 0.140 1 1 534 . 15 1 1 A 45 45 SER CA C 45 60.400 62.515 -2.115 1 1 535 . 15 1 1 A 45 45 SER CB C 45 63.000 63.130 -0.130 1 1 536 . 15 1 1 A 45 45 SER N N 45 116.100 119.538 -3.438 1 1 537 . 15 1 1 A 46 46 LYS H H 46 8.330 8.041 0.289 1 1 538 . 15 1 1 A 46 46 LYS HA H 46 4.090 4.044 0.046 1 1 547 . 15 1 1 A 46 46 LYS CA C 46 57.800 59.048 -1.248 1 1 548 . 15 1 1 A 46 46 LYS CB C 46 32.400 32.493 -0.093 1 1 552 . 15 1 1 A 46 46 LYS N N 46 119.300 119.170 0.130 1 1 553 . 15 1 1 A 47 47 HIS H H 47 7.020 7.454 -0.434 1 1 554 . 15 1 1 A 47 47 HIS HA H 47 4.870 4.292 0.578 1 1 558 . 15 1 1 A 47 47 HIS CA C 47 55.000 58.448 -3.448 1 1 559 . 15 1 1 A 47 47 HIS CB C 47 31.400 30.200 1.200 1 1 561 . 15 1 1 A 47 47 HIS N N 47 112.700 119.547 -6.847 1 1 562 . 15 1 1 A 48 48 ARG H H 48 7.470 7.879 -0.409 1 1 563 . 15 1 1 A 48 48 ARG HA H 48 4.220 3.852 0.368 1 1 570 . 15 1 1 A 48 48 ARG CA C 48 56.800 57.383 -0.583 1 1 571 . 15 1 1 A 48 48 ARG CB C 48 26.600 26.939 -0.339 1 1 574 . 15 1 1 A 48 48 ARG N N 48 115.600 117.160 -1.560 1 1 575 . 15 1 1 A 49 49 VAL H H 49 7.620 8.095 -0.475 1 1 576 . 15 1 1 A 49 49 VAL HA H 49 4.630 4.557 0.073 1 1 584 . 15 1 1 A 49 49 VAL CA C 49 58.500 58.666 -0.166 1 1 585 . 15 1 1 A 49 49 VAL CB C 49 33.800 34.108 -0.308 1 1 588 . 15 1 1 A 49 49 VAL N N 49 119.500 119.552 -0.052 1 1 589 . 15 1 1 A 50 50 PRO HA H 50 4.530 4.653 -0.123 1 1 596 . 15 1 1 A 50 50 PRO CA C 50 61.700 62.420 -0.720 1 1 597 . 15 1 1 A 50 50 PRO CB C 50 32.300 32.668 -0.368 1 1 600 . 15 1 1 A 51 51 ARG H H 51 8.200 8.456 -0.256 1 1 601 . 15 1 1 A 51 51 ARG HA H 51 3.750 3.825 -0.075 1 1 608 . 15 1 1 A 51 51 ARG CA C 51 59.100 58.724 0.376 1 1 609 . 15 1 1 A 51 51 ARG CB C 51 29.200 29.304 -0.104 1 1 612 . 15 1 1 A 51 51 ARG N N 51 120.200 123.120 -2.920 1 1 613 . 15 1 1 A 52 52 SER H H 52 7.840 8.035 -0.195 1 1 614 . 15 1 1 A 52 52 SER HA H 52 4.170 4.196 -0.026 1 1 617 . 15 1 1 A 52 52 SER CA C 52 59.400 60.837 -1.437 1 1 618 . 15 1 1 A 52 52 SER CB C 52 62.200 62.964 -0.764 1 1 619 . 15 1 1 A 52 52 SER N N 52 110.900 115.067 -4.167 1 1 620 . 15 1 1 A 53 53 LYS H H 53 7.930 7.595 0.335 1 1 621 . 15 1 1 A 53 53 LYS HA H 53 4.470 4.384 0.086 1 1 630 . 15 1 1 A 53 53 LYS CA C 53 55.100 56.138 -1.038 1 1 631 . 15 1 1 A 53 53 LYS CB C 53 32.500 33.297 -0.797 1 1 635 . 15 1 1 A 53 53 LYS N N 53 120.400 117.386 3.014 1 1 636 . 15 1 1 A 54 54 VAL H H 54 7.460 7.390 0.070 1 1 637 . 15 1 1 A 54 54 VAL HA H 54 4.150 4.523 -0.373 1 1 645 . 15 1 1 A 54 54 VAL CA C 54 62.300 61.380 0.920 1 1 646 . 15 1 1 A 54 54 VAL CB C 54 33.100 32.904 0.196 1 1 649 . 15 1 1 A 54 54 VAL N N 54 120.300 119.930 0.370 1 1 650 . 15 1 1 A 55 55 LYS H H 55 9.260 8.918 0.342 1 1 651 . 15 1 1 A 55 55 LYS HA H 55 4.760 5.145 -0.385 1 1 660 . 15 1 1 A 55 55 LYS CA C 55 54.000 55.048 -1.048 1 1 661 . 15 1 1 A 55 55 LYS CB C 55 33.600 36.338 -2.738 1 1 665 . 15 1 1 A 55 55 LYS N N 55 128.300 128.266 0.034 1 1 666 . 15 1 1 A 56 56 ILE H H 56 8.910 9.134 -0.224 1 1 667 . 15 1 1 A 56 56 ILE HA H 56 3.840 4.658 -0.818 1 1 677 . 15 1 1 A 56 56 ILE CA C 56 63.100 59.541 3.559 1 1 678 . 15 1 1 A 56 56 ILE CB C 56 37.900 40.178 -2.278 1 1 682 . 15 1 1 A 56 56 ILE N N 56 127.100 126.432 0.668 1 1 683 . 15 1 1 A 57 57 GLU H H 57 9.080 9.155 -0.075 1 1 684 . 15 1 1 A 57 57 GLU HA H 57 4.480 4.593 -0.113 1 1 689 . 15 1 1 A 57 57 GLU CA C 57 57.100 57.553 -0.453 1 1 690 . 15 1 1 A 57 57 GLU CB C 57 31.600 31.445 0.155 1 1 692 . 15 1 1 A 57 57 GLU N N 57 126.800 125.029 1.771 1 1 693 . 15 1 1 A 58 58 GLU H H 58 8.090 8.154 -0.064 1 1 694 . 15 1 1 A 58 58 GLU HA H 58 4.650 4.823 -0.173 1 1 699 . 15 1 1 A 58 58 GLU CA C 58 55.900 54.971 0.929 1 1 700 . 15 1 1 A 58 58 GLU CB C 58 33.700 31.893 1.807 1 1 702 . 15 1 1 A 58 58 GLU N N 58 118.200 117.934 0.266 1 1 703 . 15 1 1 A 59 59 ILE H H 59 8.530 9.018 -0.488 1 1 704 . 15 1 1 A 59 59 ILE HA H 59 4.670 4.745 -0.075 1 1 714 . 15 1 1 A 59 59 ILE CA C 59 61.100 60.294 0.806 1 1 715 . 15 1 1 A 59 59 ILE CB C 59 41.000 38.674 2.326 1 1 719 . 15 1 1 A 59 59 ILE N N 59 122.900 127.840 -4.940 1 1 720 . 15 1 1 A 60 60 GLU H H 60 8.900 8.958 -0.058 1 1 721 . 15 1 1 A 60 60 GLU HA H 60 4.850 5.103 -0.253 1 1 726 . 15 1 1 A 60 60 GLU CA C 60 54.100 54.820 -0.720 1 1 727 . 15 1 1 A 60 60 GLU CB C 60 33.500 32.915 0.585 1 1 729 . 15 1 1 A 60 60 GLU N N 60 126.500 128.949 -2.449 1 1 730 . 15 1 1 A 61 61 GLU H H 61 8.970 8.769 0.201 1 1 731 . 15 1 1 A 61 61 GLU HA H 61 4.460 4.750 -0.290 1 1 736 . 15 1 1 A 61 61 GLU CA C 61 56.000 54.927 1.073 1 1 737 . 15 1 1 A 61 61 GLU CB C 61 29.300 30.972 -1.672 1 1 739 . 15 1 1 A 61 61 GLU N N 61 127.000 127.245 -0.245 1 1 740 . 15 1 1 A 62 62 ILE H H 62 8.450 8.971 -0.521 1 1 741 . 15 1 1 A 62 62 ILE HA H 62 4.680 5.026 -0.346 1 1 751 . 15 1 1 A 62 62 ILE CA C 62 59.000 58.619 0.381 1 1 752 . 15 1 1 A 62 62 ILE CB C 62 40.700 41.745 -1.045 1 1 756 . 15 1 1 A 62 62 ILE N N 62 121.200 121.849 -0.649 1 1 757 . 15 1 1 A 63 63 SER H H 63 8.450 8.685 -0.235 1 1 758 . 15 1 1 A 63 63 SER HA H 63 4.790 4.747 0.043 1 1 761 . 15 1 1 A 63 63 SER CA C 63 55.900 56.679 -0.779 1 1 762 . 15 1 1 A 63 63 SER CB C 63 63.400 63.411 -0.011 1 1 763 . 15 1 1 A 63 63 SER N N 63 117.300 118.510 -1.210 1 1 764 . 15 1 1 A 64 64 PRO HA H 64 4.030 4.376 -0.346 1 1 771 . 15 1 1 A 64 64 PRO CA C 64 65.100 65.524 -0.424 1 1 772 . 15 1 1 A 64 64 PRO CB C 64 31.600 31.713 -0.113 1 1 775 . 15 1 1 A 65 65 GLU H H 65 8.500 8.913 -0.413 1 1 776 . 15 1 1 A 65 65 GLU HA H 65 4.050 4.240 -0.190 1 1 781 . 15 1 1 A 65 65 GLU CA C 65 58.200 56.770 1.430 1 1 782 . 15 1 1 A 65 65 GLU CB C 65 28.900 28.994 -0.094 1 1 784 . 15 1 1 A 65 65 GLU N N 65 114.800 115.233 -0.433 1 1 785 . 15 1 1 A 66 66 GLU H H 66 7.860 7.923 -0.063 1 1 786 . 15 1 1 A 66 66 GLU HA H 66 4.220 4.418 -0.198 1 1 791 . 15 1 1 A 66 66 GLU CA C 66 55.800 55.776 0.024 1 1 792 . 15 1 1 A 66 66 GLU CB C 66 31.100 30.109 0.991 1 1 794 . 15 1 1 A 66 66 GLU N N 66 118.200 118.293 -0.093 1 1 795 . 15 1 1 A 67 67 VAL H H 67 7.030 7.534 -0.504 1 1 796 . 15 1 1 A 67 67 VAL HA H 67 3.600 4.097 -0.497 1 1 804 . 15 1 1 A 67 67 VAL CA C 67 63.100 62.949 0.151 1 1 805 . 15 1 1 A 67 67 VAL CB C 67 32.400 32.195 0.205 1 1 808 . 15 1 1 A 67 67 VAL N N 67 120.700 121.196 -0.496 1 1 809 . 15 1 1 A 68 68 GLN H H 68 10.280 8.853 1.427 1 1 810 . 15 1 1 A 68 68 GLN HA H 68 4.330 4.429 -0.099 1 1 817 . 15 1 1 A 68 68 GLN CA C 68 55.500 56.484 -0.984 1 1 818 . 15 1 1 A 68 68 GLN CB C 68 30.600 29.786 0.814 1 1 820 . 15 1 1 A 68 68 GLN N N 68 127.700 125.607 2.093 1 1 822 . 15 1 1 A 69 69 ASP H H 69 8.860 7.875 0.985 1 1 823 . 15 1 1 A 69 69 ASP HA H 69 4.760 4.818 -0.058 1 1 826 . 15 1 1 A 69 69 ASP CA C 69 52.100 51.814 0.286 1 1 827 . 15 1 1 A 69 69 ASP CB C 69 42.000 42.151 -0.151 1 1 828 . 15 1 1 A 69 69 ASP N N 69 125.600 121.236 4.364 1 1 829 . 15 1 1 A 70 70 PRO HA H 70 4.170 4.297 -0.127 1 1 836 . 15 1 1 A 70 70 PRO CA C 70 64.600 65.398 -0.798 1 1 837 . 15 1 1 A 70 70 PRO CB C 70 32.200 31.953 0.247 1 1 840 . 15 1 1 A 71 71 VAL H H 71 8.250 6.938 1.312 1 1 841 . 15 1 1 A 71 71 VAL HA H 71 3.740 3.739 0.001 1 1 849 . 15 1 1 A 71 71 VAL CA C 71 65.400 65.608 -0.208 1 1 850 . 15 1 1 A 71 71 VAL CB C 71 31.300 31.726 -0.426 1 1 853 . 15 1 1 A 71 71 VAL N N 71 120.900 116.490 4.410 1 1 854 . 15 1 1 A 72 72 VAL H H 72 7.490 7.950 -0.460 1 1 855 . 15 1 1 A 72 72 VAL HA H 72 3.660 3.500 0.160 1 1 863 . 15 1 1 A 72 72 VAL CA C 72 65.100 66.942 -1.842 1 1 864 . 15 1 1 A 72 72 VAL CB C 72 31.400 31.497 -0.097 1 1 867 . 15 1 1 A 72 72 VAL N N 72 122.000 119.919 2.081 1 1 868 . 15 1 1 A 73 73 LYS H H 73 8.440 7.989 0.451 1 1 869 . 15 1 1 A 73 73 LYS HA H 73 3.730 3.861 -0.131 1 1 878 . 15 1 1 A 73 73 LYS CA C 73 59.200 59.401 -0.201 1 1 879 . 15 1 1 A 73 73 LYS CB C 73 32.600 32.336 0.264 1 1 883 . 15 1 1 A 73 73 LYS N N 73 120.600 120.280 0.320 1 1 884 . 15 1 1 A 74 74 ALA H H 74 7.460 7.699 -0.239 1 1 885 . 15 1 1 A 74 74 ALA HA H 74 4.120 4.071 0.049 1 1 889 . 15 1 1 A 74 74 ALA CA C 74 53.900 54.941 -1.041 1 1 890 . 15 1 1 A 74 74 ALA CB C 74 17.900 18.256 -0.356 1 1 891 . 15 1 1 A 74 74 ALA N N 74 119.000 121.446 -2.446 1 1 892 . 15 1 1 A 75 75 LEU H H 75 7.600 8.080 -0.480 1 1 893 . 15 1 1 A 75 75 LEU HA H 75 4.130 4.099 0.031 1 1 903 . 15 1 1 A 75 75 LEU CA C 75 57.200 57.574 -0.374 1 1 904 . 15 1 1 A 75 75 LEU CB C 75 41.900 41.248 0.652 1 1 908 . 15 1 1 A 75 75 LEU N N 75 119.700 120.016 -0.316 1 1 909 . 15 1 1 A 76 76 VAL H H 76 8.120 7.277 0.843 1 1 910 . 15 1 1 A 76 76 VAL HA H 76 3.830 3.775 0.055 1 1 918 . 15 1 1 A 76 76 VAL CA C 76 64.200 65.773 -1.573 1 1 919 . 15 1 1 A 76 76 VAL CB C 76 31.600 31.766 -0.166 1 1 922 . 15 1 1 A 76 76 VAL N N 76 116.600 118.978 -2.378 1 1 923 . 15 1 1 A 77 77 GLN H H 77 7.950 8.068 -0.118 1 1 924 . 15 1 1 A 77 77 GLN HA H 77 4.140 4.063 0.077 1 1 931 . 15 1 1 A 77 77 GLN CA C 77 57.400 58.966 -1.566 1 1 932 . 15 1 1 A 77 77 GLN CB C 77 28.500 28.392 0.108 1 1 934 . 15 1 1 A 77 77 GLN N N 77 119.700 118.087 1.613 1 1 936 . 15 1 1 A 78 78 ARG H H 78 7.880 8.570 -0.690 1 1 937 . 15 1 1 A 78 78 ARG HA H 78 4.200 4.154 0.046 1 1 944 . 15 1 1 A 78 78 ARG CA C 78 57.200 58.029 -0.829 1 1 945 . 15 1 1 A 78 78 ARG CB C 78 30.100 29.198 0.902 1 1 948 . 15 1 1 A 78 78 ARG N N 78 119.700 118.298 1.402 1 1 949 . 15 1 1 A 79 79 LEU H H 79 8.060 7.521 0.539 1 1 950 . 15 1 1 A 79 79 LEU HA H 79 4.210 4.504 -0.294 1 1 960 . 15 1 1 A 79 79 LEU CA C 79 55.700 54.104 1.596 1 1 961 . 15 1 1 A 79 79 LEU CB C 79 41.900 42.488 -0.588 1 1 965 . 15 1 1 A 79 79 LEU N N 79 121.100 113.455 7.645 1 1 966 . 15 1 1 A 80 80 GLU H H 80 8.120 7.550 0.570 1 1 967 . 15 1 1 A 80 80 GLU HA H 80 4.160 4.455 -0.295 1 1 972 . 15 1 1 A 80 80 GLU CA C 80 56.700 55.472 1.228 1 1 973 . 15 1 1 A 80 80 GLU CB C 80 29.900 30.561 -0.661 1 1 975 . 15 1 1 A 80 80 GLU N N 80 119.500 120.032 -0.532 1 1 976 . 15 1 1 A 81 81 HIS H H 81 8.080 8.946 -0.866 1 1 1 . 16 1 1 A 3 3 MET H H 3 8.510 8.581 -0.071 1 1 2 . 16 1 1 A 3 3 MET HA H 3 4.470 4.735 -0.265 1 1 7 . 16 1 1 A 3 3 MET CA C 3 55.200 55.425 -0.225 1 1 8 . 16 1 1 A 3 3 MET CB C 3 33.400 33.667 -0.267 1 1 10 . 16 1 1 A 3 3 MET N N 3 122.300 121.165 1.135 1 1 11 . 16 1 1 A 4 4 LYS H H 4 8.510 8.377 0.133 1 1 12 . 16 1 1 A 4 4 LYS HA H 4 4.330 4.427 -0.097 1 1 21 . 16 1 1 A 4 4 LYS CA C 4 56.000 56.161 -0.161 1 1 22 . 16 1 1 A 4 4 LYS CB C 4 32.800 33.386 -0.586 1 1 26 . 16 1 1 A 4 4 LYS N N 4 123.000 127.155 -4.155 1 1 27 . 16 1 1 A 5 5 THR H H 5 7.980 8.390 -0.410 1 1 28 . 16 1 1 A 5 5 THR HA H 5 4.170 4.293 -0.123 1 1 33 . 16 1 1 A 5 5 THR CA C 5 62.100 63.334 -1.234 1 1 34 . 16 1 1 A 5 5 THR CB C 5 69.300 69.454 -0.154 1 1 36 . 16 1 1 A 5 5 THR N N 5 115.200 120.143 -4.943 1 1 37 . 16 1 1 A 6 6 LYS H H 6 8.280 8.680 -0.400 1 1 38 . 16 1 1 A 6 6 LYS HA H 6 4.380 4.566 -0.186 1 1 47 . 16 1 1 A 6 6 LYS CA C 6 55.200 54.317 0.883 1 1 48 . 16 1 1 A 6 6 LYS CB C 6 35.800 34.638 1.162 1 1 52 . 16 1 1 A 6 6 LYS N N 6 124.200 127.017 -2.817 1 1 53 . 16 1 1 A 7 7 ILE H H 7 8.280 8.509 -0.229 1 1 54 . 16 1 1 A 7 7 ILE HA H 7 4.490 4.986 -0.496 1 1 64 . 16 1 1 A 7 7 ILE CA C 7 59.700 60.094 -0.394 1 1 65 . 16 1 1 A 7 7 ILE CB C 7 38.500 39.057 -0.557 1 1 69 . 16 1 1 A 7 7 ILE N N 7 120.100 122.889 -2.789 1 1 70 . 16 1 1 A 8 8 PHE H H 8 8.940 9.448 -0.508 1 1 71 . 16 1 1 A 8 8 PHE HA H 8 5.280 5.398 -0.118 1 1 79 . 16 1 1 A 8 8 PHE CA C 8 55.800 56.239 -0.439 1 1 80 . 16 1 1 A 8 8 PHE CB C 8 42.600 41.761 0.839 1 1 84 . 16 1 1 A 8 8 PHE N N 8 122.300 126.208 -3.908 1 1 85 . 16 1 1 A 9 9 ARG H H 9 9.590 9.044 0.546 1 1 86 . 16 1 1 A 9 9 ARG HA H 9 5.080 5.024 0.056 1 1 93 . 16 1 1 A 9 9 ARG CA C 9 54.900 55.854 -0.954 1 1 94 . 16 1 1 A 9 9 ARG CB C 9 32.700 31.051 1.649 1 1 97 . 16 1 1 A 9 9 ARG N N 9 122.700 124.472 -1.772 1 1 98 . 16 1 1 A 10 10 VAL H H 10 9.660 8.939 0.721 1 1 99 . 16 1 1 A 10 10 VAL HA H 10 5.010 4.557 0.453 1 1 107 . 16 1 1 A 10 10 VAL CA C 10 60.000 61.780 -1.780 1 1 108 . 16 1 1 A 10 10 VAL CB C 10 34.100 32.731 1.369 1 1 111 . 16 1 1 A 10 10 VAL N N 10 129.100 127.379 1.721 1 1 112 . 16 1 1 A 11 11 LYS H H 11 8.930 9.097 -0.167 1 1 113 . 16 1 1 A 11 11 LYS HA H 11 5.040 4.894 0.146 1 1 122 . 16 1 1 A 11 11 LYS CA C 11 53.600 54.645 -1.045 1 1 123 . 16 1 1 A 11 11 LYS CB C 11 36.300 34.632 1.668 1 1 127 . 16 1 1 A 11 11 LYS N N 11 124.500 128.119 -3.619 1 1 128 . 16 1 1 A 12 12 GLY H H 12 7.130 7.405 -0.275 1 1 129 . 16 1 1 A 12 12 GLY HA2 H 12 3.820 4.064 -0.244 1 1 130 . 16 1 1 A 12 12 GLY HA3 H 12 4.270 4.173 0.097 1 1 131 . 16 1 1 A 12 12 GLY CA C 12 45.900 45.336 0.564 1 1 132 . 16 1 1 A 12 12 GLY N N 12 108.500 112.557 -4.057 1 1 133 . 16 1 1 A 13 13 LYS H H 13 9.070 8.546 0.524 1 1 134 . 16 1 1 A 13 13 LYS HA H 13 5.520 5.321 0.199 1 1 143 . 16 1 1 A 13 13 LYS CA C 13 54.300 54.650 -0.350 1 1 144 . 16 1 1 A 13 13 LYS CB C 13 38.300 36.834 1.466 1 1 148 . 16 1 1 A 13 13 LYS N N 13 121.300 120.700 0.600 1 1 149 . 16 1 1 A 14 14 PHE H H 14 9.370 8.641 0.729 1 1 150 . 16 1 1 A 14 14 PHE HA H 14 5.610 5.655 -0.045 1 1 158 . 16 1 1 A 14 14 PHE CA C 14 54.600 55.110 -0.510 1 1 159 . 16 1 1 A 14 14 PHE CB C 14 42.000 42.202 -0.202 1 1 163 . 16 1 1 A 14 14 PHE N N 14 118.100 118.874 -0.774 1 1 164 . 16 1 1 A 15 15 LEU H H 15 8.110 9.152 -1.042 1 1 165 . 16 1 1 A 15 15 LEU HA H 15 4.540 4.795 -0.255 1 1 175 . 16 1 1 A 15 15 LEU CA C 15 54.400 54.449 -0.049 1 1 176 . 16 1 1 A 15 15 LEU CB C 15 43.200 42.617 0.583 1 1 180 . 16 1 1 A 15 15 LEU N N 15 123.800 125.160 -1.360 1 1 181 . 16 1 1 A 16 16 MET H H 16 8.440 8.890 -0.450 1 1 182 . 16 1 1 A 16 16 MET HA H 16 4.640 4.978 -0.338 1 1 190 . 16 1 1 A 16 16 MET CA C 16 53.800 53.781 0.019 1 1 191 . 16 1 1 A 16 16 MET CB C 16 33.300 34.985 -1.685 1 1 194 . 16 1 1 A 16 16 MET N N 16 126.800 127.113 -0.313 1 1 195 . 16 1 1 A 17 17 GLY H H 17 8.840 9.191 -0.351 1 1 196 . 16 1 1 A 17 17 GLY HA2 H 17 4.040 3.892 0.148 1 1 197 . 16 1 1 A 17 17 GLY HA3 H 17 3.640 3.894 -0.254 1 1 198 . 16 1 1 A 17 17 GLY CA C 17 47.200 46.588 0.612 1 1 199 . 16 1 1 A 17 17 GLY N N 17 116.800 114.056 2.744 1 1 200 . 16 1 1 A 18 18 ASP H H 18 8.590 8.521 0.069 1 1 201 . 16 1 1 A 18 18 ASP HA H 18 4.570 4.200 0.370 1 1 204 . 16 1 1 A 18 18 ASP CA C 18 53.600 55.703 -2.103 1 1 205 . 16 1 1 A 18 18 ASP CB C 18 40.800 39.480 1.320 1 1 206 . 16 1 1 A 18 18 ASP N N 18 124.100 113.243 10.857 1 1 207 . 16 1 1 A 19 19 LYS H H 19 7.700 7.503 0.197 1 1 208 . 16 1 1 A 19 19 LYS HA H 19 4.520 4.778 -0.258 1 1 217 . 16 1 1 A 19 19 LYS CA C 19 54.600 54.334 0.266 1 1 218 . 16 1 1 A 19 19 LYS CB C 19 34.800 35.498 -0.698 1 1 222 . 16 1 1 A 19 19 LYS N N 19 119.900 118.048 1.852 1 1 223 . 16 1 1 A 20 20 LEU H H 20 8.490 8.997 -0.507 1 1 224 . 16 1 1 A 20 20 LEU HA H 20 4.520 4.756 -0.236 1 1 234 . 16 1 1 A 20 20 LEU CA C 20 54.300 54.091 0.209 1 1 235 . 16 1 1 A 20 20 LEU CB C 20 42.300 42.167 0.133 1 1 239 . 16 1 1 A 20 20 LEU N N 20 125.400 123.862 1.538 1 1 240 . 16 1 1 A 21 21 GLN H H 21 9.000 8.219 0.781 1 1 241 . 16 1 1 A 21 21 GLN HA H 21 4.870 4.669 0.201 1 1 248 . 16 1 1 A 21 21 GLN CA C 21 51.300 51.730 -0.430 1 1 249 . 16 1 1 A 21 21 GLN CB C 21 30.600 28.782 1.818 1 1 251 . 16 1 1 A 21 21 GLN N N 21 125.900 124.254 1.646 1 1 253 . 16 1 1 A 22 22 PRO HA H 22 5.160 4.822 0.338 1 1 260 . 16 1 1 A 22 22 PRO CA C 22 61.900 63.127 -1.227 1 1 261 . 16 1 1 A 22 22 PRO CB C 22 32.600 31.960 0.640 1 1 264 . 16 1 1 A 23 23 PHE H H 23 8.310 8.906 -0.596 1 1 265 . 16 1 1 A 23 23 PHE HA H 23 5.200 5.579 -0.379 1 1 273 . 16 1 1 A 23 23 PHE CA C 23 56.900 55.432 1.468 1 1 274 . 16 1 1 A 23 23 PHE CB C 23 42.900 42.471 0.429 1 1 278 . 16 1 1 A 23 23 PHE N N 23 116.600 118.587 -1.987 1 1 279 . 16 1 1 A 24 24 THR H H 24 8.470 9.016 -0.546 1 1 280 . 16 1 1 A 24 24 THR HA H 24 5.150 5.194 -0.044 1 1 285 . 16 1 1 A 24 24 THR CA C 24 61.700 61.653 0.047 1 1 286 . 16 1 1 A 24 24 THR CB C 24 71.200 71.075 0.125 1 1 288 . 16 1 1 A 24 24 THR N N 24 117.200 114.139 3.061 1 1 289 . 16 1 1 A 25 25 LYS H H 25 9.660 9.242 0.418 1 1 290 . 16 1 1 A 25 25 LYS HA H 25 4.920 5.176 -0.256 1 1 299 . 16 1 1 A 25 25 LYS CA C 25 53.800 54.596 -0.796 1 1 300 . 16 1 1 A 25 25 LYS CB C 25 36.900 36.298 0.602 1 1 304 . 16 1 1 A 25 25 LYS N N 25 127.300 125.788 1.512 1 1 305 . 16 1 1 A 26 26 GLU H H 26 8.830 8.769 0.061 1 1 306 . 16 1 1 A 26 26 GLU HA H 26 5.550 5.468 0.082 1 1 311 . 16 1 1 A 26 26 GLU CA C 26 54.200 54.905 -0.705 1 1 312 . 16 1 1 A 26 26 GLU CB C 26 31.600 32.500 -0.900 1 1 314 . 16 1 1 A 26 26 GLU N N 26 124.200 120.536 3.664 1 1 315 . 16 1 1 A 27 27 LEU H H 27 9.080 8.803 0.277 1 1 316 . 16 1 1 A 27 27 LEU HA H 27 4.670 5.063 -0.393 1 1 326 . 16 1 1 A 27 27 LEU CA C 27 54.500 53.209 1.291 1 1 327 . 16 1 1 A 27 27 LEU CB C 27 45.100 46.121 -1.021 1 1 331 . 16 1 1 A 27 27 LEU N N 27 119.900 121.422 -1.522 1 1 332 . 16 1 1 A 28 28 ASN H H 28 8.580 8.846 -0.266 1 1 333 . 16 1 1 A 28 28 ASN HA H 28 5.590 5.239 0.351 1 1 338 . 16 1 1 A 28 28 ASN CA C 28 51.800 52.400 -0.600 1 1 339 . 16 1 1 A 28 28 ASN CB C 28 39.800 39.851 -0.051 1 1 340 . 16 1 1 A 28 28 ASN N N 28 118.300 118.200 0.100 1 1 342 . 16 1 1 A 29 29 ALA H H 29 8.860 9.140 -0.280 1 1 343 . 16 1 1 A 29 29 ALA HA H 29 4.540 4.707 -0.167 1 1 347 . 16 1 1 A 29 29 ALA CA C 29 51.700 51.369 0.331 1 1 348 . 16 1 1 A 29 29 ALA CB C 29 21.700 22.663 -0.963 1 1 349 . 16 1 1 A 29 29 ALA N N 29 123.700 121.922 1.778 1 1 350 . 16 1 1 A 30 30 ILE H H 30 8.790 8.473 0.317 1 1 351 . 16 1 1 A 30 30 ILE HA H 30 4.220 4.214 0.006 1 1 361 . 16 1 1 A 30 30 ILE CA C 30 62.700 62.674 0.026 1 1 362 . 16 1 1 A 30 30 ILE CB C 30 38.200 38.535 -0.335 1 1 366 . 16 1 1 A 30 30 ILE N N 30 118.700 117.765 0.935 1 1 367 . 16 1 1 A 31 31 ARG H H 31 7.570 7.789 -0.219 1 1 368 . 16 1 1 A 31 31 ARG HA H 31 4.710 4.658 0.052 1 1 375 . 16 1 1 A 31 31 ARG CA C 31 54.000 54.397 -0.397 1 1 376 . 16 1 1 A 31 31 ARG CB C 31 32.700 32.382 0.318 1 1 379 . 16 1 1 A 31 31 ARG N N 31 114.200 117.560 -3.360 1 1 380 . 16 1 1 A 32 32 GLU H H 32 9.230 8.973 0.257 1 1 381 . 16 1 1 A 32 32 GLU HA H 32 2.910 3.615 -0.705 1 1 386 . 16 1 1 A 32 32 GLU CA C 32 59.600 59.434 0.166 1 1 387 . 16 1 1 A 32 32 GLU CB C 32 29.200 29.190 0.010 1 1 389 . 16 1 1 A 32 32 GLU N N 32 123.600 120.236 3.364 1 1 390 . 16 1 1 A 33 33 GLU H H 33 9.420 8.649 0.771 1 1 391 . 16 1 1 A 33 33 GLU HA H 33 4.040 4.041 -0.001 1 1 396 . 16 1 1 A 33 33 GLU CA C 33 59.600 59.748 -0.148 1 1 397 . 16 1 1 A 33 33 GLU CB C 33 28.800 29.237 -0.437 1 1 399 . 16 1 1 A 33 33 GLU N N 33 115.500 120.547 -5.047 1 1 400 . 16 1 1 A 34 34 GLU H H 34 7.410 7.927 -0.517 1 1 401 . 16 1 1 A 34 34 GLU HA H 34 4.200 4.117 0.083 1 1 406 . 16 1 1 A 34 34 GLU CA C 34 57.200 59.089 -1.889 1 1 407 . 16 1 1 A 34 34 GLU CB C 34 30.700 29.994 0.706 1 1 409 . 16 1 1 A 34 34 GLU N N 34 116.100 120.405 -4.305 1 1 410 . 16 1 1 A 35 35 ILE H H 35 7.600 7.631 -0.031 1 1 411 . 16 1 1 A 35 35 ILE HA H 35 3.300 3.612 -0.312 1 1 421 . 16 1 1 A 35 35 ILE CA C 35 63.900 65.529 -1.629 1 1 422 . 16 1 1 A 35 35 ILE CB C 35 37.300 37.532 -0.232 1 1 426 . 16 1 1 A 35 35 ILE N N 35 116.400 120.480 -4.080 1 1 427 . 16 1 1 A 36 36 TYR H H 36 6.790 7.789 -0.999 1 1 428 . 16 1 1 A 36 36 TYR HA H 36 3.350 3.806 -0.456 1 1 435 . 16 1 1 A 36 36 TYR CA C 36 62.200 60.672 1.528 1 1 436 . 16 1 1 A 36 36 TYR CB C 36 37.000 38.212 -1.212 1 1 439 . 16 1 1 A 36 36 TYR N N 36 115.800 119.801 -4.001 1 1 440 . 16 1 1 A 37 37 GLU H H 37 8.290 8.376 -0.086 1 1 441 . 16 1 1 A 37 37 GLU HA H 37 4.120 3.950 0.170 1 1 446 . 16 1 1 A 37 37 GLU CA C 37 59.100 60.058 -0.958 1 1 447 . 16 1 1 A 37 37 GLU CB C 37 28.800 29.427 -0.627 1 1 449 . 16 1 1 A 37 37 GLU N N 37 115.600 119.216 -3.616 1 1 450 . 16 1 1 A 38 38 ARG H H 38 7.510 7.863 -0.353 1 1 451 . 16 1 1 A 38 38 ARG HA H 38 4.070 4.085 -0.015 1 1 458 . 16 1 1 A 38 38 ARG CA C 38 58.500 58.954 -0.454 1 1 459 . 16 1 1 A 38 38 ARG CB C 38 29.600 29.848 -0.248 1 1 462 . 16 1 1 A 38 38 ARG N N 38 118.100 119.589 -1.489 1 1 463 . 16 1 1 A 39 39 LEU H H 39 8.150 8.167 -0.017 1 1 464 . 16 1 1 A 39 39 LEU HA H 39 3.850 3.961 -0.111 1 1 474 . 16 1 1 A 39 39 LEU CA C 39 57.400 57.897 -0.497 1 1 475 . 16 1 1 A 39 39 LEU CB C 39 41.100 42.099 -0.999 1 1 479 . 16 1 1 A 39 39 LEU N N 39 120.800 118.769 2.031 1 1 480 . 16 1 1 A 40 40 TYR H H 40 8.730 8.201 0.529 1 1 481 . 16 1 1 A 40 40 TYR HA H 40 4.480 4.449 0.031 1 1 488 . 16 1 1 A 40 40 TYR CA C 40 59.700 60.361 -0.661 1 1 489 . 16 1 1 A 40 40 TYR CB C 40 36.400 37.639 -1.239 1 1 492 . 16 1 1 A 40 40 TYR N N 40 117.900 118.816 -0.916 1 1 493 . 16 1 1 A 41 41 SER H H 41 8.350 8.071 0.279 1 1 494 . 16 1 1 A 41 41 SER HA H 41 4.340 4.196 0.144 1 1 497 . 16 1 1 A 41 41 SER CA C 41 61.400 61.755 -0.355 1 1 498 . 16 1 1 A 41 41 SER CB C 41 62.600 62.939 -0.339 1 1 499 . 16 1 1 A 41 41 SER N N 41 115.500 116.317 -0.817 1 1 500 . 16 1 1 A 42 42 GLU H H 42 7.860 8.144 -0.284 1 1 501 . 16 1 1 A 42 42 GLU HA H 42 4.070 3.890 0.180 1 1 506 . 16 1 1 A 42 42 GLU CA C 42 59.200 59.431 -0.231 1 1 507 . 16 1 1 A 42 42 GLU CB C 42 28.900 29.079 -0.179 1 1 509 . 16 1 1 A 42 42 GLU N N 42 123.300 121.069 2.231 1 1 510 . 16 1 1 A 43 43 PHE H H 43 8.440 8.426 0.014 1 1 511 . 16 1 1 A 43 43 PHE HA H 43 4.150 4.192 -0.042 1 1 519 . 16 1 1 A 43 43 PHE CA C 43 61.700 59.005 2.695 1 1 520 . 16 1 1 A 43 43 PHE CB C 43 37.700 37.612 0.088 1 1 524 . 16 1 1 A 43 43 PHE N N 43 117.200 118.789 -1.589 1 1 525 . 16 1 1 A 44 44 GLY H H 44 8.360 8.258 0.102 1 1 526 . 16 1 1 A 44 44 GLY HA2 H 44 3.930 3.864 0.066 1 1 527 . 16 1 1 A 44 44 GLY HA3 H 44 3.930 3.865 0.065 1 1 528 . 16 1 1 A 44 44 GLY CA C 44 47.100 47.460 -0.360 1 1 529 . 16 1 1 A 44 44 GLY N N 44 107.400 107.844 -0.444 1 1 530 . 16 1 1 A 45 45 SER H H 45 8.150 7.942 0.208 1 1 531 . 16 1 1 A 45 45 SER HA H 45 4.300 4.187 0.113 1 1 534 . 16 1 1 A 45 45 SER CA C 45 60.400 62.185 -1.785 1 1 535 . 16 1 1 A 45 45 SER CB C 45 63.000 63.336 -0.336 1 1 536 . 16 1 1 A 45 45 SER N N 45 116.100 119.720 -3.620 1 1 537 . 16 1 1 A 46 46 LYS H H 46 8.330 8.205 0.125 1 1 538 . 16 1 1 A 46 46 LYS HA H 46 4.090 4.050 0.040 1 1 547 . 16 1 1 A 46 46 LYS CA C 46 57.800 58.936 -1.136 1 1 548 . 16 1 1 A 46 46 LYS CB C 46 32.400 32.151 0.249 1 1 552 . 16 1 1 A 46 46 LYS N N 46 119.300 119.374 -0.074 1 1 553 . 16 1 1 A 47 47 HIS H H 47 7.020 7.514 -0.494 1 1 554 . 16 1 1 A 47 47 HIS HA H 47 4.870 4.676 0.194 1 1 558 . 16 1 1 A 47 47 HIS CA C 47 55.000 56.034 -1.034 1 1 559 . 16 1 1 A 47 47 HIS CB C 47 31.400 30.517 0.883 1 1 561 . 16 1 1 A 47 47 HIS N N 47 112.700 118.817 -6.117 1 1 562 . 16 1 1 A 48 48 ARG H H 48 7.470 7.957 -0.487 1 1 563 . 16 1 1 A 48 48 ARG HA H 48 4.220 4.170 0.050 1 1 570 . 16 1 1 A 48 48 ARG CA C 48 56.800 57.309 -0.509 1 1 571 . 16 1 1 A 48 48 ARG CB C 48 26.600 27.021 -0.421 1 1 574 . 16 1 1 A 48 48 ARG N N 48 115.600 117.463 -1.863 1 1 575 . 16 1 1 A 49 49 VAL H H 49 7.620 8.041 -0.421 1 1 576 . 16 1 1 A 49 49 VAL HA H 49 4.630 4.162 0.468 1 1 584 . 16 1 1 A 49 49 VAL CA C 49 58.500 59.716 -1.216 1 1 585 . 16 1 1 A 49 49 VAL CB C 49 33.800 32.306 1.494 1 1 588 . 16 1 1 A 49 49 VAL N N 49 119.500 120.145 -0.645 1 1 589 . 16 1 1 A 50 50 PRO HA H 50 4.530 4.660 -0.130 1 1 596 . 16 1 1 A 50 50 PRO CA C 50 61.700 62.689 -0.989 1 1 597 . 16 1 1 A 50 50 PRO CB C 50 32.300 32.551 -0.251 1 1 600 . 16 1 1 A 51 51 ARG H H 51 8.200 8.375 -0.175 1 1 601 . 16 1 1 A 51 51 ARG HA H 51 3.750 3.514 0.236 1 1 608 . 16 1 1 A 51 51 ARG CA C 51 59.100 58.582 0.518 1 1 609 . 16 1 1 A 51 51 ARG CB C 51 29.200 29.194 0.006 1 1 612 . 16 1 1 A 51 51 ARG N N 51 120.200 123.443 -3.243 1 1 613 . 16 1 1 A 52 52 SER H H 52 7.840 7.915 -0.075 1 1 614 . 16 1 1 A 52 52 SER HA H 52 4.170 4.188 -0.018 1 1 617 . 16 1 1 A 52 52 SER CA C 52 59.400 60.424 -1.024 1 1 618 . 16 1 1 A 52 52 SER CB C 52 62.200 62.551 -0.351 1 1 619 . 16 1 1 A 52 52 SER N N 52 110.900 114.970 -4.070 1 1 620 . 16 1 1 A 53 53 LYS H H 53 7.930 7.606 0.324 1 1 621 . 16 1 1 A 53 53 LYS HA H 53 4.470 4.365 0.105 1 1 630 . 16 1 1 A 53 53 LYS CA C 53 55.100 56.548 -1.448 1 1 631 . 16 1 1 A 53 53 LYS CB C 53 32.500 33.715 -1.215 1 1 635 . 16 1 1 A 53 53 LYS N N 53 120.400 117.791 2.609 1 1 636 . 16 1 1 A 54 54 VAL H H 54 7.460 7.195 0.265 1 1 637 . 16 1 1 A 54 54 VAL HA H 54 4.150 4.024 0.126 1 1 645 . 16 1 1 A 54 54 VAL CA C 54 62.300 62.813 -0.513 1 1 646 . 16 1 1 A 54 54 VAL CB C 54 33.100 32.245 0.855 1 1 649 . 16 1 1 A 54 54 VAL N N 54 120.300 120.625 -0.325 1 1 650 . 16 1 1 A 55 55 LYS H H 55 9.260 9.242 0.018 1 1 651 . 16 1 1 A 55 55 LYS HA H 55 4.760 5.204 -0.444 1 1 660 . 16 1 1 A 55 55 LYS CA C 55 54.000 54.619 -0.619 1 1 661 . 16 1 1 A 55 55 LYS CB C 55 33.600 35.320 -1.720 1 1 665 . 16 1 1 A 55 55 LYS N N 55 128.300 128.530 -0.230 1 1 666 . 16 1 1 A 56 56 ILE H H 56 8.910 9.082 -0.172 1 1 667 . 16 1 1 A 56 56 ILE HA H 56 3.840 4.316 -0.476 1 1 677 . 16 1 1 A 56 56 ILE CA C 56 63.100 61.393 1.707 1 1 678 . 16 1 1 A 56 56 ILE CB C 56 37.900 37.130 0.770 1 1 682 . 16 1 1 A 56 56 ILE N N 56 127.100 128.084 -0.984 1 1 683 . 16 1 1 A 57 57 GLU H H 57 9.080 8.957 0.123 1 1 684 . 16 1 1 A 57 57 GLU HA H 57 4.480 4.403 0.077 1 1 689 . 16 1 1 A 57 57 GLU CA C 57 57.100 58.105 -1.005 1 1 690 . 16 1 1 A 57 57 GLU CB C 57 31.600 30.849 0.751 1 1 692 . 16 1 1 A 57 57 GLU N N 57 126.800 127.983 -1.183 1 1 693 . 16 1 1 A 58 58 GLU H H 58 8.090 7.785 0.305 1 1 694 . 16 1 1 A 58 58 GLU HA H 58 4.650 4.857 -0.207 1 1 699 . 16 1 1 A 58 58 GLU CA C 58 55.900 55.591 0.309 1 1 700 . 16 1 1 A 58 58 GLU CB C 58 33.700 33.368 0.332 1 1 702 . 16 1 1 A 58 58 GLU N N 58 118.200 118.517 -0.317 1 1 703 . 16 1 1 A 59 59 ILE H H 59 8.530 8.762 -0.232 1 1 704 . 16 1 1 A 59 59 ILE HA H 59 4.670 4.906 -0.236 1 1 714 . 16 1 1 A 59 59 ILE CA C 59 61.100 60.148 0.952 1 1 715 . 16 1 1 A 59 59 ILE CB C 59 41.000 41.366 -0.366 1 1 719 . 16 1 1 A 59 59 ILE N N 59 122.900 125.245 -2.345 1 1 720 . 16 1 1 A 60 60 GLU H H 60 8.900 9.179 -0.279 1 1 721 . 16 1 1 A 60 60 GLU HA H 60 4.850 5.013 -0.163 1 1 726 . 16 1 1 A 60 60 GLU CA C 60 54.100 54.385 -0.285 1 1 727 . 16 1 1 A 60 60 GLU CB C 60 33.500 33.094 0.406 1 1 729 . 16 1 1 A 60 60 GLU N N 60 126.500 126.205 0.295 1 1 730 . 16 1 1 A 61 61 GLU H H 61 8.970 8.816 0.154 1 1 731 . 16 1 1 A 61 61 GLU HA H 61 4.460 4.860 -0.400 1 1 736 . 16 1 1 A 61 61 GLU CA C 61 56.000 55.254 0.746 1 1 737 . 16 1 1 A 61 61 GLU CB C 61 29.300 31.443 -2.143 1 1 739 . 16 1 1 A 61 61 GLU N N 61 127.000 123.900 3.100 1 1 740 . 16 1 1 A 62 62 ILE H H 62 8.450 8.979 -0.529 1 1 741 . 16 1 1 A 62 62 ILE HA H 62 4.680 5.049 -0.369 1 1 751 . 16 1 1 A 62 62 ILE CA C 62 59.000 58.639 0.361 1 1 752 . 16 1 1 A 62 62 ILE CB C 62 40.700 41.605 -0.905 1 1 756 . 16 1 1 A 62 62 ILE N N 62 121.200 121.595 -0.395 1 1 757 . 16 1 1 A 63 63 SER H H 63 8.450 8.590 -0.140 1 1 758 . 16 1 1 A 63 63 SER HA H 63 4.790 4.641 0.149 1 1 761 . 16 1 1 A 63 63 SER CA C 63 55.900 56.972 -1.072 1 1 762 . 16 1 1 A 63 63 SER CB C 63 63.400 62.797 0.603 1 1 763 . 16 1 1 A 63 63 SER N N 63 117.300 118.873 -1.573 1 1 764 . 16 1 1 A 64 64 PRO HA H 64 4.030 4.245 -0.215 1 1 771 . 16 1 1 A 64 64 PRO CA C 64 65.100 65.431 -0.331 1 1 772 . 16 1 1 A 64 64 PRO CB C 64 31.600 31.898 -0.298 1 1 775 . 16 1 1 A 65 65 GLU H H 65 8.500 8.904 -0.404 1 1 776 . 16 1 1 A 65 65 GLU HA H 65 4.050 4.107 -0.057 1 1 781 . 16 1 1 A 65 65 GLU CA C 65 58.200 57.573 0.627 1 1 782 . 16 1 1 A 65 65 GLU CB C 65 28.900 28.514 0.386 1 1 784 . 16 1 1 A 65 65 GLU N N 65 114.800 115.543 -0.743 1 1 785 . 16 1 1 A 66 66 GLU H H 66 7.860 7.788 0.072 1 1 786 . 16 1 1 A 66 66 GLU HA H 66 4.220 4.471 -0.251 1 1 791 . 16 1 1 A 66 66 GLU CA C 66 55.800 55.552 0.248 1 1 792 . 16 1 1 A 66 66 GLU CB C 66 31.100 30.605 0.495 1 1 794 . 16 1 1 A 66 66 GLU N N 66 118.200 117.887 0.313 1 1 795 . 16 1 1 A 67 67 VAL H H 67 7.030 7.299 -0.269 1 1 796 . 16 1 1 A 67 67 VAL HA H 67 3.600 3.928 -0.328 1 1 804 . 16 1 1 A 67 67 VAL CA C 67 63.100 63.616 -0.516 1 1 805 . 16 1 1 A 67 67 VAL CB C 67 32.400 32.108 0.292 1 1 808 . 16 1 1 A 67 67 VAL N N 67 120.700 121.474 -0.774 1 1 809 . 16 1 1 A 68 68 GLN H H 68 10.280 8.563 1.717 1 1 810 . 16 1 1 A 68 68 GLN HA H 68 4.330 4.321 0.009 1 1 817 . 16 1 1 A 68 68 GLN CA C 68 55.500 57.040 -1.540 1 1 818 . 16 1 1 A 68 68 GLN CB C 68 30.600 29.530 1.070 1 1 820 . 16 1 1 A 68 68 GLN N N 68 127.700 125.144 2.556 1 1 822 . 16 1 1 A 69 69 ASP H H 69 8.860 7.682 1.178 1 1 823 . 16 1 1 A 69 69 ASP HA H 69 4.760 4.723 0.037 1 1 826 . 16 1 1 A 69 69 ASP CA C 69 52.100 51.964 0.136 1 1 827 . 16 1 1 A 69 69 ASP CB C 69 42.000 41.989 0.011 1 1 828 . 16 1 1 A 69 69 ASP N N 69 125.600 119.930 5.670 1 1 829 . 16 1 1 A 70 70 PRO HA H 70 4.170 4.325 -0.155 1 1 836 . 16 1 1 A 70 70 PRO CA C 70 64.600 64.882 -0.282 1 1 837 . 16 1 1 A 70 70 PRO CB C 70 32.200 32.079 0.121 1 1 840 . 16 1 1 A 71 71 VAL H H 71 8.250 7.175 1.075 1 1 841 . 16 1 1 A 71 71 VAL HA H 71 3.740 3.711 0.029 1 1 849 . 16 1 1 A 71 71 VAL CA C 71 65.400 65.821 -0.421 1 1 850 . 16 1 1 A 71 71 VAL CB C 71 31.300 31.675 -0.375 1 1 853 . 16 1 1 A 71 71 VAL N N 71 120.900 116.444 4.456 1 1 854 . 16 1 1 A 72 72 VAL H H 72 7.490 8.197 -0.707 1 1 855 . 16 1 1 A 72 72 VAL HA H 72 3.660 3.533 0.127 1 1 863 . 16 1 1 A 72 72 VAL CA C 72 65.100 66.816 -1.716 1 1 864 . 16 1 1 A 72 72 VAL CB C 72 31.400 31.553 -0.153 1 1 867 . 16 1 1 A 72 72 VAL N N 72 122.000 120.217 1.783 1 1 868 . 16 1 1 A 73 73 LYS H H 73 8.440 7.900 0.540 1 1 869 . 16 1 1 A 73 73 LYS HA H 73 3.730 3.844 -0.114 1 1 878 . 16 1 1 A 73 73 LYS CA C 73 59.200 59.483 -0.283 1 1 879 . 16 1 1 A 73 73 LYS CB C 73 32.600 32.264 0.336 1 1 883 . 16 1 1 A 73 73 LYS N N 73 120.600 120.382 0.218 1 1 884 . 16 1 1 A 74 74 ALA H H 74 7.460 7.737 -0.277 1 1 885 . 16 1 1 A 74 74 ALA HA H 74 4.120 4.029 0.091 1 1 889 . 16 1 1 A 74 74 ALA CA C 74 53.900 55.023 -1.123 1 1 890 . 16 1 1 A 74 74 ALA CB C 74 17.900 18.196 -0.296 1 1 891 . 16 1 1 A 74 74 ALA N N 74 119.000 121.609 -2.609 1 1 892 . 16 1 1 A 75 75 LEU H H 75 7.600 7.889 -0.289 1 1 893 . 16 1 1 A 75 75 LEU HA H 75 4.130 4.013 0.117 1 1 903 . 16 1 1 A 75 75 LEU CA C 75 57.200 57.649 -0.449 1 1 904 . 16 1 1 A 75 75 LEU CB C 75 41.900 41.610 0.290 1 1 908 . 16 1 1 A 75 75 LEU N N 75 119.700 120.031 -0.331 1 1 909 . 16 1 1 A 76 76 VAL H H 76 8.120 7.691 0.429 1 1 910 . 16 1 1 A 76 76 VAL HA H 76 3.830 3.766 0.064 1 1 918 . 16 1 1 A 76 76 VAL CA C 76 64.200 65.589 -1.389 1 1 919 . 16 1 1 A 76 76 VAL CB C 76 31.600 31.939 -0.339 1 1 922 . 16 1 1 A 76 76 VAL N N 76 116.600 118.943 -2.343 1 1 923 . 16 1 1 A 77 77 GLN H H 77 7.950 8.424 -0.474 1 1 924 . 16 1 1 A 77 77 GLN HA H 77 4.140 4.252 -0.112 1 1 931 . 16 1 1 A 77 77 GLN CA C 77 57.400 58.307 -0.907 1 1 932 . 16 1 1 A 77 77 GLN CB C 77 28.500 28.677 -0.177 1 1 934 . 16 1 1 A 77 77 GLN N N 77 119.700 118.240 1.460 1 1 936 . 16 1 1 A 78 78 ARG H H 78 7.880 8.195 -0.315 1 1 937 . 16 1 1 A 78 78 ARG HA H 78 4.200 4.235 -0.035 1 1 944 . 16 1 1 A 78 78 ARG CA C 78 57.200 58.259 -1.059 1 1 945 . 16 1 1 A 78 78 ARG CB C 78 30.100 29.959 0.141 1 1 948 . 16 1 1 A 78 78 ARG N N 78 119.700 118.491 1.209 1 1 949 . 16 1 1 A 79 79 LEU H H 79 8.060 7.724 0.336 1 1 950 . 16 1 1 A 79 79 LEU HA H 79 4.210 4.471 -0.261 1 1 960 . 16 1 1 A 79 79 LEU CA C 79 55.700 55.300 0.400 1 1 961 . 16 1 1 A 79 79 LEU CB C 79 41.900 42.657 -0.757 1 1 965 . 16 1 1 A 79 79 LEU N N 79 121.100 115.178 5.922 1 1 966 . 16 1 1 A 80 80 GLU H H 80 8.120 7.779 0.341 1 1 967 . 16 1 1 A 80 80 GLU HA H 80 4.160 4.314 -0.154 1 1 972 . 16 1 1 A 80 80 GLU CA C 80 56.700 56.147 0.553 1 1 973 . 16 1 1 A 80 80 GLU CB C 80 29.900 29.921 -0.021 1 1 975 . 16 1 1 A 80 80 GLU N N 80 119.500 121.436 -1.936 1 1 976 . 16 1 1 A 81 81 HIS H H 81 8.080 8.336 -0.256 1 1 1 . 17 1 1 A 3 3 MET H H 3 8.510 8.892 -0.382 1 1 2 . 17 1 1 A 3 3 MET HA H 3 4.470 5.170 -0.700 1 1 7 . 17 1 1 A 3 3 MET CA C 3 55.200 54.307 0.893 1 1 8 . 17 1 1 A 3 3 MET CB C 3 33.400 35.618 -2.218 1 1 10 . 17 1 1 A 3 3 MET N N 3 122.300 127.493 -5.193 1 1 11 . 17 1 1 A 4 4 LYS H H 4 8.510 8.212 0.298 1 1 12 . 17 1 1 A 4 4 LYS HA H 4 4.330 4.492 -0.162 1 1 21 . 17 1 1 A 4 4 LYS CA C 4 56.000 56.119 -0.119 1 1 22 . 17 1 1 A 4 4 LYS CB C 4 32.800 32.768 0.032 1 1 26 . 17 1 1 A 4 4 LYS N N 4 123.000 124.348 -1.348 1 1 27 . 17 1 1 A 5 5 THR H H 5 7.980 8.476 -0.496 1 1 28 . 17 1 1 A 5 5 THR HA H 5 4.170 4.604 -0.434 1 1 33 . 17 1 1 A 5 5 THR CA C 5 62.100 61.703 0.397 1 1 34 . 17 1 1 A 5 5 THR CB C 5 69.300 69.163 0.137 1 1 36 . 17 1 1 A 5 5 THR N N 5 115.200 117.078 -1.878 1 1 37 . 17 1 1 A 6 6 LYS H H 6 8.280 8.724 -0.444 1 1 38 . 17 1 1 A 6 6 LYS HA H 6 4.380 4.528 -0.148 1 1 47 . 17 1 1 A 6 6 LYS CA C 6 55.200 55.455 -0.255 1 1 48 . 17 1 1 A 6 6 LYS CB C 6 35.800 33.587 2.213 1 1 52 . 17 1 1 A 6 6 LYS N N 6 124.200 127.631 -3.431 1 1 53 . 17 1 1 A 7 7 ILE H H 7 8.280 8.461 -0.181 1 1 54 . 17 1 1 A 7 7 ILE HA H 7 4.490 4.831 -0.341 1 1 64 . 17 1 1 A 7 7 ILE CA C 7 59.700 60.279 -0.579 1 1 65 . 17 1 1 A 7 7 ILE CB C 7 38.500 38.870 -0.370 1 1 69 . 17 1 1 A 7 7 ILE N N 7 120.100 122.823 -2.723 1 1 70 . 17 1 1 A 8 8 PHE H H 8 8.940 9.456 -0.516 1 1 71 . 17 1 1 A 8 8 PHE HA H 8 5.280 5.464 -0.184 1 1 79 . 17 1 1 A 8 8 PHE CA C 8 55.800 56.274 -0.474 1 1 80 . 17 1 1 A 8 8 PHE CB C 8 42.600 41.305 1.295 1 1 84 . 17 1 1 A 8 8 PHE N N 8 122.300 126.551 -4.251 1 1 85 . 17 1 1 A 9 9 ARG H H 9 9.590 8.876 0.714 1 1 86 . 17 1 1 A 9 9 ARG HA H 9 5.080 4.625 0.455 1 1 93 . 17 1 1 A 9 9 ARG CA C 9 54.900 55.621 -0.721 1 1 94 . 17 1 1 A 9 9 ARG CB C 9 32.700 30.327 2.373 1 1 97 . 17 1 1 A 9 9 ARG N N 9 122.700 124.577 -1.877 1 1 98 . 17 1 1 A 10 10 VAL H H 10 9.660 8.983 0.677 1 1 99 . 17 1 1 A 10 10 VAL HA H 10 5.010 4.607 0.403 1 1 107 . 17 1 1 A 10 10 VAL CA C 10 60.000 61.980 -1.980 1 1 108 . 17 1 1 A 10 10 VAL CB C 10 34.100 32.476 1.624 1 1 111 . 17 1 1 A 10 10 VAL N N 10 129.100 126.406 2.694 1 1 112 . 17 1 1 A 11 11 LYS H H 11 8.930 8.951 -0.021 1 1 113 . 17 1 1 A 11 11 LYS HA H 11 5.040 5.191 -0.151 1 1 122 . 17 1 1 A 11 11 LYS CA C 11 53.600 54.670 -1.070 1 1 123 . 17 1 1 A 11 11 LYS CB C 11 36.300 36.303 -0.003 1 1 127 . 17 1 1 A 11 11 LYS N N 11 124.500 127.447 -2.947 1 1 128 . 17 1 1 A 12 12 GLY H H 12 7.130 7.392 -0.262 1 1 129 . 17 1 1 A 12 12 GLY HA2 H 12 3.820 3.932 -0.112 1 1 130 . 17 1 1 A 12 12 GLY HA3 H 12 4.270 4.075 0.195 1 1 131 . 17 1 1 A 12 12 GLY CA C 12 45.900 45.618 0.282 1 1 132 . 17 1 1 A 12 12 GLY N N 12 108.500 111.747 -3.247 1 1 133 . 17 1 1 A 13 13 LYS H H 13 9.070 8.642 0.428 1 1 134 . 17 1 1 A 13 13 LYS HA H 13 5.520 5.349 0.171 1 1 143 . 17 1 1 A 13 13 LYS CA C 13 54.300 54.698 -0.398 1 1 144 . 17 1 1 A 13 13 LYS CB C 13 38.300 36.734 1.566 1 1 148 . 17 1 1 A 13 13 LYS N N 13 121.300 121.241 0.059 1 1 149 . 17 1 1 A 14 14 PHE H H 14 9.370 8.933 0.437 1 1 150 . 17 1 1 A 14 14 PHE HA H 14 5.610 5.676 -0.066 1 1 158 . 17 1 1 A 14 14 PHE CA C 14 54.600 54.987 -0.387 1 1 159 . 17 1 1 A 14 14 PHE CB C 14 42.000 42.434 -0.434 1 1 163 . 17 1 1 A 14 14 PHE N N 14 118.100 119.117 -1.017 1 1 164 . 17 1 1 A 15 15 LEU H H 15 8.110 8.826 -0.716 1 1 165 . 17 1 1 A 15 15 LEU HA H 15 4.540 4.826 -0.286 1 1 175 . 17 1 1 A 15 15 LEU CA C 15 54.400 54.475 -0.075 1 1 176 . 17 1 1 A 15 15 LEU CB C 15 43.200 42.806 0.394 1 1 180 . 17 1 1 A 15 15 LEU N N 15 123.800 124.137 -0.337 1 1 181 . 17 1 1 A 16 16 MET H H 16 8.440 9.061 -0.621 1 1 182 . 17 1 1 A 16 16 MET HA H 16 4.640 5.001 -0.361 1 1 190 . 17 1 1 A 16 16 MET CA C 16 53.800 54.272 -0.472 1 1 191 . 17 1 1 A 16 16 MET CB C 16 33.300 35.562 -2.262 1 1 194 . 17 1 1 A 16 16 MET N N 16 126.800 126.488 0.312 1 1 195 . 17 1 1 A 17 17 GLY H H 17 8.840 9.224 -0.384 1 1 196 . 17 1 1 A 17 17 GLY HA2 H 17 4.040 3.879 0.161 1 1 197 . 17 1 1 A 17 17 GLY HA3 H 17 3.640 3.883 -0.243 1 1 198 . 17 1 1 A 17 17 GLY CA C 17 47.200 46.656 0.544 1 1 199 . 17 1 1 A 17 17 GLY N N 17 116.800 113.770 3.030 1 1 200 . 17 1 1 A 18 18 ASP H H 18 8.590 8.529 0.061 1 1 201 . 17 1 1 A 18 18 ASP HA H 18 4.570 4.202 0.368 1 1 204 . 17 1 1 A 18 18 ASP CA C 18 53.600 55.719 -2.119 1 1 205 . 17 1 1 A 18 18 ASP CB C 18 40.800 39.539 1.261 1 1 206 . 17 1 1 A 18 18 ASP N N 18 124.100 113.080 11.020 1 1 207 . 17 1 1 A 19 19 LYS H H 19 7.700 7.425 0.275 1 1 208 . 17 1 1 A 19 19 LYS HA H 19 4.520 4.778 -0.258 1 1 217 . 17 1 1 A 19 19 LYS CA C 19 54.600 54.438 0.162 1 1 218 . 17 1 1 A 19 19 LYS CB C 19 34.800 35.674 -0.874 1 1 222 . 17 1 1 A 19 19 LYS N N 19 119.900 118.260 1.640 1 1 223 . 17 1 1 A 20 20 LEU H H 20 8.490 8.885 -0.395 1 1 224 . 17 1 1 A 20 20 LEU HA H 20 4.520 4.780 -0.260 1 1 234 . 17 1 1 A 20 20 LEU CA C 20 54.300 53.966 0.334 1 1 235 . 17 1 1 A 20 20 LEU CB C 20 42.300 41.673 0.627 1 1 239 . 17 1 1 A 20 20 LEU N N 20 125.400 123.536 1.864 1 1 240 . 17 1 1 A 21 21 GLN H H 21 9.000 8.394 0.606 1 1 241 . 17 1 1 A 21 21 GLN HA H 21 4.870 4.614 0.256 1 1 248 . 17 1 1 A 21 21 GLN CA C 21 51.300 52.167 -0.867 1 1 249 . 17 1 1 A 21 21 GLN CB C 21 30.600 28.789 1.811 1 1 251 . 17 1 1 A 21 21 GLN N N 21 125.900 123.957 1.943 1 1 253 . 17 1 1 A 22 22 PRO HA H 22 5.160 5.346 -0.186 1 1 260 . 17 1 1 A 22 22 PRO CA C 22 61.900 62.475 -0.575 1 1 261 . 17 1 1 A 22 22 PRO CB C 22 32.600 32.897 -0.297 1 1 264 . 17 1 1 A 23 23 PHE H H 23 8.310 9.046 -0.736 1 1 265 . 17 1 1 A 23 23 PHE HA H 23 5.200 5.387 -0.187 1 1 273 . 17 1 1 A 23 23 PHE CA C 23 56.900 55.837 1.063 1 1 274 . 17 1 1 A 23 23 PHE CB C 23 42.900 42.291 0.609 1 1 278 . 17 1 1 A 23 23 PHE N N 23 116.600 119.362 -2.762 1 1 279 . 17 1 1 A 24 24 THR H H 24 8.470 9.067 -0.597 1 1 280 . 17 1 1 A 24 24 THR HA H 24 5.150 5.346 -0.196 1 1 285 . 17 1 1 A 24 24 THR CA C 24 61.700 61.831 -0.131 1 1 286 . 17 1 1 A 24 24 THR CB C 24 71.200 71.326 -0.126 1 1 288 . 17 1 1 A 24 24 THR N N 24 117.200 114.473 2.727 1 1 289 . 17 1 1 A 25 25 LYS H H 25 9.660 9.210 0.450 1 1 290 . 17 1 1 A 25 25 LYS HA H 25 4.920 4.949 -0.029 1 1 299 . 17 1 1 A 25 25 LYS CA C 25 53.800 54.989 -1.189 1 1 300 . 17 1 1 A 25 25 LYS CB C 25 36.900 34.425 2.475 1 1 304 . 17 1 1 A 25 25 LYS N N 25 127.300 126.661 0.639 1 1 305 . 17 1 1 A 26 26 GLU H H 26 8.830 9.040 -0.210 1 1 306 . 17 1 1 A 26 26 GLU HA H 26 5.550 4.778 0.772 1 1 311 . 17 1 1 A 26 26 GLU CA C 26 54.200 55.684 -1.484 1 1 312 . 17 1 1 A 26 26 GLU CB C 26 31.600 29.882 1.718 1 1 314 . 17 1 1 A 26 26 GLU N N 26 124.200 124.510 -0.310 1 1 315 . 17 1 1 A 27 27 LEU H H 27 9.080 8.758 0.322 1 1 316 . 17 1 1 A 27 27 LEU HA H 27 4.670 5.295 -0.625 1 1 326 . 17 1 1 A 27 27 LEU CA C 27 54.500 52.650 1.850 1 1 327 . 17 1 1 A 27 27 LEU CB C 27 45.100 45.984 -0.884 1 1 331 . 17 1 1 A 27 27 LEU N N 27 119.900 119.919 -0.019 1 1 332 . 17 1 1 A 28 28 ASN H H 28 8.580 8.925 -0.345 1 1 333 . 17 1 1 A 28 28 ASN HA H 28 5.590 5.512 0.078 1 1 338 . 17 1 1 A 28 28 ASN CA C 28 51.800 51.962 -0.162 1 1 339 . 17 1 1 A 28 28 ASN CB C 28 39.800 40.148 -0.348 1 1 340 . 17 1 1 A 28 28 ASN N N 28 118.300 117.812 0.488 1 1 342 . 17 1 1 A 29 29 ALA H H 29 8.860 9.230 -0.370 1 1 343 . 17 1 1 A 29 29 ALA HA H 29 4.540 4.754 -0.214 1 1 347 . 17 1 1 A 29 29 ALA CA C 29 51.700 51.371 0.329 1 1 348 . 17 1 1 A 29 29 ALA CB C 29 21.700 22.892 -1.192 1 1 349 . 17 1 1 A 29 29 ALA N N 29 123.700 122.860 0.840 1 1 350 . 17 1 1 A 30 30 ILE H H 30 8.790 8.453 0.337 1 1 351 . 17 1 1 A 30 30 ILE HA H 30 4.220 4.305 -0.085 1 1 361 . 17 1 1 A 30 30 ILE CA C 30 62.700 62.454 0.246 1 1 362 . 17 1 1 A 30 30 ILE CB C 30 38.200 38.728 -0.528 1 1 366 . 17 1 1 A 30 30 ILE N N 30 118.700 117.619 1.081 1 1 367 . 17 1 1 A 31 31 ARG H H 31 7.570 7.614 -0.044 1 1 368 . 17 1 1 A 31 31 ARG HA H 31 4.710 4.454 0.256 1 1 375 . 17 1 1 A 31 31 ARG CA C 31 54.000 54.470 -0.470 1 1 376 . 17 1 1 A 31 31 ARG CB C 31 32.700 31.666 1.034 1 1 379 . 17 1 1 A 31 31 ARG N N 31 114.200 117.860 -3.660 1 1 380 . 17 1 1 A 32 32 GLU H H 32 9.230 8.807 0.423 1 1 381 . 17 1 1 A 32 32 GLU HA H 32 2.910 3.386 -0.476 1 1 386 . 17 1 1 A 32 32 GLU CA C 32 59.600 59.210 0.390 1 1 387 . 17 1 1 A 32 32 GLU CB C 32 29.200 28.997 0.203 1 1 389 . 17 1 1 A 32 32 GLU N N 32 123.600 119.886 3.714 1 1 390 . 17 1 1 A 33 33 GLU H H 33 9.420 8.334 1.086 1 1 391 . 17 1 1 A 33 33 GLU HA H 33 4.040 4.060 -0.020 1 1 396 . 17 1 1 A 33 33 GLU CA C 33 59.600 59.341 0.259 1 1 397 . 17 1 1 A 33 33 GLU CB C 33 28.800 29.248 -0.448 1 1 399 . 17 1 1 A 33 33 GLU N N 33 115.500 120.138 -4.638 1 1 400 . 17 1 1 A 34 34 GLU H H 34 7.410 7.810 -0.400 1 1 401 . 17 1 1 A 34 34 GLU HA H 34 4.200 4.084 0.116 1 1 406 . 17 1 1 A 34 34 GLU CA C 34 57.200 58.933 -1.733 1 1 407 . 17 1 1 A 34 34 GLU CB C 34 30.700 29.951 0.749 1 1 409 . 17 1 1 A 34 34 GLU N N 34 116.100 119.965 -3.865 1 1 410 . 17 1 1 A 35 35 ILE H H 35 7.600 7.659 -0.059 1 1 411 . 17 1 1 A 35 35 ILE HA H 35 3.300 3.498 -0.198 1 1 421 . 17 1 1 A 35 35 ILE CA C 35 63.900 65.417 -1.517 1 1 422 . 17 1 1 A 35 35 ILE CB C 35 37.300 37.811 -0.511 1 1 426 . 17 1 1 A 35 35 ILE N N 35 116.400 120.612 -4.212 1 1 427 . 17 1 1 A 36 36 TYR H H 36 6.790 7.737 -0.947 1 1 428 . 17 1 1 A 36 36 TYR HA H 36 3.350 3.907 -0.557 1 1 435 . 17 1 1 A 36 36 TYR CA C 36 62.200 60.814 1.386 1 1 436 . 17 1 1 A 36 36 TYR CB C 36 37.000 38.270 -1.270 1 1 439 . 17 1 1 A 36 36 TYR N N 36 115.800 119.792 -3.992 1 1 440 . 17 1 1 A 37 37 GLU H H 37 8.290 8.338 -0.048 1 1 441 . 17 1 1 A 37 37 GLU HA H 37 4.120 3.972 0.148 1 1 446 . 17 1 1 A 37 37 GLU CA C 37 59.100 60.104 -1.004 1 1 447 . 17 1 1 A 37 37 GLU CB C 37 28.800 29.580 -0.780 1 1 449 . 17 1 1 A 37 37 GLU N N 37 115.600 118.733 -3.133 1 1 450 . 17 1 1 A 38 38 ARG H H 38 7.510 7.764 -0.254 1 1 451 . 17 1 1 A 38 38 ARG HA H 38 4.070 4.100 -0.030 1 1 458 . 17 1 1 A 38 38 ARG CA C 38 58.500 58.840 -0.340 1 1 459 . 17 1 1 A 38 38 ARG CB C 38 29.600 29.747 -0.147 1 1 462 . 17 1 1 A 38 38 ARG N N 38 118.100 119.475 -1.375 1 1 463 . 17 1 1 A 39 39 LEU H H 39 8.150 8.309 -0.159 1 1 464 . 17 1 1 A 39 39 LEU HA H 39 3.850 3.985 -0.135 1 1 474 . 17 1 1 A 39 39 LEU CA C 39 57.400 57.899 -0.499 1 1 475 . 17 1 1 A 39 39 LEU CB C 39 41.100 41.915 -0.815 1 1 479 . 17 1 1 A 39 39 LEU N N 39 120.800 118.990 1.810 1 1 480 . 17 1 1 A 40 40 TYR H H 40 8.730 8.286 0.444 1 1 481 . 17 1 1 A 40 40 TYR HA H 40 4.480 4.356 0.124 1 1 488 . 17 1 1 A 40 40 TYR CA C 40 59.700 61.500 -1.800 1 1 489 . 17 1 1 A 40 40 TYR CB C 40 36.400 37.615 -1.215 1 1 492 . 17 1 1 A 40 40 TYR N N 40 117.900 118.338 -0.438 1 1 493 . 17 1 1 A 41 41 SER H H 41 8.350 8.246 0.104 1 1 494 . 17 1 1 A 41 41 SER HA H 41 4.340 4.160 0.180 1 1 497 . 17 1 1 A 41 41 SER CA C 41 61.400 61.792 -0.392 1 1 498 . 17 1 1 A 41 41 SER CB C 41 62.600 63.005 -0.405 1 1 499 . 17 1 1 A 41 41 SER N N 41 115.500 116.447 -0.947 1 1 500 . 17 1 1 A 42 42 GLU H H 42 7.860 7.806 0.054 1 1 501 . 17 1 1 A 42 42 GLU HA H 42 4.070 3.890 0.180 1 1 506 . 17 1 1 A 42 42 GLU CA C 42 59.200 59.489 -0.289 1 1 507 . 17 1 1 A 42 42 GLU CB C 42 28.900 29.285 -0.385 1 1 509 . 17 1 1 A 42 42 GLU N N 42 123.300 121.158 2.142 1 1 510 . 17 1 1 A 43 43 PHE H H 43 8.440 8.529 -0.089 1 1 511 . 17 1 1 A 43 43 PHE HA H 43 4.150 4.410 -0.260 1 1 519 . 17 1 1 A 43 43 PHE CA C 43 61.700 59.351 2.349 1 1 520 . 17 1 1 A 43 43 PHE CB C 43 37.700 37.769 -0.069 1 1 524 . 17 1 1 A 43 43 PHE N N 43 117.200 118.710 -1.510 1 1 525 . 17 1 1 A 44 44 GLY H H 44 8.360 8.580 -0.220 1 1 526 . 17 1 1 A 44 44 GLY HA2 H 44 3.930 3.885 0.045 1 1 527 . 17 1 1 A 44 44 GLY HA3 H 44 3.930 3.889 0.041 1 1 528 . 17 1 1 A 44 44 GLY CA C 44 47.100 47.650 -0.550 1 1 529 . 17 1 1 A 44 44 GLY N N 44 107.400 107.904 -0.504 1 1 530 . 17 1 1 A 45 45 SER H H 45 8.150 8.135 0.015 1 1 531 . 17 1 1 A 45 45 SER HA H 45 4.300 4.284 0.016 1 1 534 . 17 1 1 A 45 45 SER CA C 45 60.400 60.693 -0.293 1 1 535 . 17 1 1 A 45 45 SER CB C 45 63.000 64.064 -1.064 1 1 536 . 17 1 1 A 45 45 SER N N 45 116.100 117.414 -1.314 1 1 537 . 17 1 1 A 46 46 LYS H H 46 8.330 7.801 0.529 1 1 538 . 17 1 1 A 46 46 LYS HA H 46 4.090 4.042 0.048 1 1 547 . 17 1 1 A 46 46 LYS CA C 46 57.800 58.010 -0.210 1 1 548 . 17 1 1 A 46 46 LYS CB C 46 32.400 31.069 1.331 1 1 552 . 17 1 1 A 46 46 LYS N N 46 119.300 119.635 -0.335 1 1 553 . 17 1 1 A 47 47 HIS H H 47 7.020 7.293 -0.273 1 1 554 . 17 1 1 A 47 47 HIS HA H 47 4.870 4.606 0.264 1 1 558 . 17 1 1 A 47 47 HIS CA C 47 55.000 56.089 -1.089 1 1 559 . 17 1 1 A 47 47 HIS CB C 47 31.400 31.129 0.271 1 1 561 . 17 1 1 A 47 47 HIS N N 47 112.700 116.053 -3.353 1 1 562 . 17 1 1 A 48 48 ARG H H 48 7.470 7.804 -0.334 1 1 563 . 17 1 1 A 48 48 ARG HA H 48 4.220 4.143 0.077 1 1 570 . 17 1 1 A 48 48 ARG CA C 48 56.800 57.112 -0.312 1 1 571 . 17 1 1 A 48 48 ARG CB C 48 26.600 27.043 -0.443 1 1 574 . 17 1 1 A 48 48 ARG N N 48 115.600 116.294 -0.694 1 1 575 . 17 1 1 A 49 49 VAL H H 49 7.620 8.124 -0.504 1 1 576 . 17 1 1 A 49 49 VAL HA H 49 4.630 4.524 0.106 1 1 584 . 17 1 1 A 49 49 VAL CA C 49 58.500 58.702 -0.202 1 1 585 . 17 1 1 A 49 49 VAL CB C 49 33.800 34.833 -1.033 1 1 588 . 17 1 1 A 49 49 VAL N N 49 119.500 119.126 0.374 1 1 589 . 17 1 1 A 50 50 PRO HA H 50 4.530 4.569 -0.039 1 1 596 . 17 1 1 A 50 50 PRO CA C 50 61.700 62.697 -0.997 1 1 597 . 17 1 1 A 50 50 PRO CB C 50 32.300 32.744 -0.444 1 1 600 . 17 1 1 A 51 51 ARG H H 51 8.200 8.331 -0.131 1 1 601 . 17 1 1 A 51 51 ARG HA H 51 3.750 3.526 0.224 1 1 608 . 17 1 1 A 51 51 ARG CA C 51 59.100 58.498 0.602 1 1 609 . 17 1 1 A 51 51 ARG CB C 51 29.200 28.987 0.213 1 1 612 . 17 1 1 A 51 51 ARG N N 51 120.200 122.751 -2.551 1 1 613 . 17 1 1 A 52 52 SER H H 52 7.840 7.900 -0.060 1 1 614 . 17 1 1 A 52 52 SER HA H 52 4.170 4.192 -0.022 1 1 617 . 17 1 1 A 52 52 SER CA C 52 59.400 60.601 -1.201 1 1 618 . 17 1 1 A 52 52 SER CB C 52 62.200 62.544 -0.344 1 1 619 . 17 1 1 A 52 52 SER N N 52 110.900 115.038 -4.138 1 1 620 . 17 1 1 A 53 53 LYS H H 53 7.930 7.597 0.333 1 1 621 . 17 1 1 A 53 53 LYS HA H 53 4.470 4.330 0.140 1 1 630 . 17 1 1 A 53 53 LYS CA C 53 55.100 56.229 -1.129 1 1 631 . 17 1 1 A 53 53 LYS CB C 53 32.500 33.098 -0.598 1 1 635 . 17 1 1 A 53 53 LYS N N 53 120.400 117.634 2.766 1 1 636 . 17 1 1 A 54 54 VAL H H 54 7.460 7.348 0.112 1 1 637 . 17 1 1 A 54 54 VAL HA H 54 4.150 4.336 -0.186 1 1 645 . 17 1 1 A 54 54 VAL CA C 54 62.300 61.648 0.652 1 1 646 . 17 1 1 A 54 54 VAL CB C 54 33.100 32.909 0.191 1 1 649 . 17 1 1 A 54 54 VAL N N 54 120.300 119.927 0.373 1 1 650 . 17 1 1 A 55 55 LYS H H 55 9.260 9.522 -0.262 1 1 651 . 17 1 1 A 55 55 LYS HA H 55 4.760 5.123 -0.363 1 1 660 . 17 1 1 A 55 55 LYS CA C 55 54.000 54.739 -0.739 1 1 661 . 17 1 1 A 55 55 LYS CB C 55 33.600 35.523 -1.923 1 1 665 . 17 1 1 A 55 55 LYS N N 55 128.300 129.109 -0.809 1 1 666 . 17 1 1 A 56 56 ILE H H 56 8.910 9.052 -0.142 1 1 667 . 17 1 1 A 56 56 ILE HA H 56 3.840 4.414 -0.574 1 1 677 . 17 1 1 A 56 56 ILE CA C 56 63.100 61.016 2.084 1 1 678 . 17 1 1 A 56 56 ILE CB C 56 37.900 38.373 -0.473 1 1 682 . 17 1 1 A 56 56 ILE N N 56 127.100 127.548 -0.448 1 1 683 . 17 1 1 A 57 57 GLU H H 57 9.080 8.939 0.141 1 1 684 . 17 1 1 A 57 57 GLU HA H 57 4.480 4.492 -0.012 1 1 689 . 17 1 1 A 57 57 GLU CA C 57 57.100 58.042 -0.942 1 1 690 . 17 1 1 A 57 57 GLU CB C 57 31.600 31.165 0.435 1 1 692 . 17 1 1 A 57 57 GLU N N 57 126.800 127.807 -1.007 1 1 693 . 17 1 1 A 58 58 GLU H H 58 8.090 7.979 0.111 1 1 694 . 17 1 1 A 58 58 GLU HA H 58 4.650 4.941 -0.291 1 1 699 . 17 1 1 A 58 58 GLU CA C 58 55.900 55.557 0.343 1 1 700 . 17 1 1 A 58 58 GLU CB C 58 33.700 33.299 0.401 1 1 702 . 17 1 1 A 58 58 GLU N N 58 118.200 118.590 -0.390 1 1 703 . 17 1 1 A 59 59 ILE H H 59 8.530 8.908 -0.378 1 1 704 . 17 1 1 A 59 59 ILE HA H 59 4.670 4.810 -0.140 1 1 714 . 17 1 1 A 59 59 ILE CA C 59 61.100 60.889 0.211 1 1 715 . 17 1 1 A 59 59 ILE CB C 59 41.000 40.516 0.484 1 1 719 . 17 1 1 A 59 59 ILE N N 59 122.900 125.549 -2.649 1 1 720 . 17 1 1 A 60 60 GLU H H 60 8.900 9.458 -0.558 1 1 721 . 17 1 1 A 60 60 GLU HA H 60 4.850 5.261 -0.411 1 1 726 . 17 1 1 A 60 60 GLU CA C 60 54.100 54.775 -0.675 1 1 727 . 17 1 1 A 60 60 GLU CB C 60 33.500 32.799 0.701 1 1 729 . 17 1 1 A 60 60 GLU N N 60 126.500 129.988 -3.488 1 1 730 . 17 1 1 A 61 61 GLU H H 61 8.970 8.972 -0.002 1 1 731 . 17 1 1 A 61 61 GLU HA H 61 4.460 5.299 -0.839 1 1 736 . 17 1 1 A 61 61 GLU CA C 61 56.000 54.824 1.176 1 1 737 . 17 1 1 A 61 61 GLU CB C 61 29.300 33.429 -4.129 1 1 739 . 17 1 1 A 61 61 GLU N N 61 127.000 124.306 2.694 1 1 740 . 17 1 1 A 62 62 ILE H H 62 8.450 8.972 -0.522 1 1 741 . 17 1 1 A 62 62 ILE HA H 62 4.680 4.812 -0.132 1 1 751 . 17 1 1 A 62 62 ILE CA C 62 59.000 58.862 0.138 1 1 752 . 17 1 1 A 62 62 ILE CB C 62 40.700 42.215 -1.515 1 1 756 . 17 1 1 A 62 62 ILE N N 62 121.200 121.531 -0.331 1 1 757 . 17 1 1 A 63 63 SER H H 63 8.450 8.467 -0.017 1 1 758 . 17 1 1 A 63 63 SER HA H 63 4.790 4.593 0.197 1 1 761 . 17 1 1 A 63 63 SER CA C 63 55.900 57.274 -1.374 1 1 762 . 17 1 1 A 63 63 SER CB C 63 63.400 62.360 1.040 1 1 763 . 17 1 1 A 63 63 SER N N 63 117.300 119.319 -2.019 1 1 764 . 17 1 1 A 64 64 PRO HA H 64 4.030 4.278 -0.248 1 1 771 . 17 1 1 A 64 64 PRO CA C 64 65.100 65.633 -0.533 1 1 772 . 17 1 1 A 64 64 PRO CB C 64 31.600 31.756 -0.156 1 1 775 . 17 1 1 A 65 65 GLU H H 65 8.500 9.182 -0.682 1 1 776 . 17 1 1 A 65 65 GLU HA H 65 4.050 4.139 -0.089 1 1 781 . 17 1 1 A 65 65 GLU CA C 65 58.200 58.583 -0.383 1 1 782 . 17 1 1 A 65 65 GLU CB C 65 28.900 28.064 0.836 1 1 784 . 17 1 1 A 65 65 GLU N N 65 114.800 116.363 -1.563 1 1 785 . 17 1 1 A 66 66 GLU H H 66 7.860 7.709 0.151 1 1 786 . 17 1 1 A 66 66 GLU HA H 66 4.220 4.327 -0.107 1 1 791 . 17 1 1 A 66 66 GLU CA C 66 55.800 57.037 -1.237 1 1 792 . 17 1 1 A 66 66 GLU CB C 66 31.100 30.294 0.806 1 1 794 . 17 1 1 A 66 66 GLU N N 66 118.200 118.164 0.036 1 1 795 . 17 1 1 A 67 67 VAL H H 67 7.030 7.399 -0.369 1 1 796 . 17 1 1 A 67 67 VAL HA H 67 3.600 3.973 -0.373 1 1 804 . 17 1 1 A 67 67 VAL CA C 67 63.100 63.594 -0.494 1 1 805 . 17 1 1 A 67 67 VAL CB C 67 32.400 32.165 0.235 1 1 808 . 17 1 1 A 67 67 VAL N N 67 120.700 120.804 -0.104 1 1 809 . 17 1 1 A 68 68 GLN H H 68 10.280 8.943 1.337 1 1 810 . 17 1 1 A 68 68 GLN HA H 68 4.330 4.263 0.067 1 1 817 . 17 1 1 A 68 68 GLN CA C 68 55.500 57.888 -2.388 1 1 818 . 17 1 1 A 68 68 GLN CB C 68 30.600 29.125 1.475 1 1 820 . 17 1 1 A 68 68 GLN N N 68 127.700 125.992 1.708 1 1 822 . 17 1 1 A 69 69 ASP H H 69 8.860 7.716 1.144 1 1 823 . 17 1 1 A 69 69 ASP HA H 69 4.760 4.751 0.009 1 1 826 . 17 1 1 A 69 69 ASP CA C 69 52.100 51.893 0.207 1 1 827 . 17 1 1 A 69 69 ASP CB C 69 42.000 41.833 0.167 1 1 828 . 17 1 1 A 69 69 ASP N N 69 125.600 119.202 6.398 1 1 829 . 17 1 1 A 70 70 PRO HA H 70 4.170 4.343 -0.173 1 1 836 . 17 1 1 A 70 70 PRO CA C 70 64.600 64.741 -0.141 1 1 837 . 17 1 1 A 70 70 PRO CB C 70 32.200 32.187 0.013 1 1 840 . 17 1 1 A 71 71 VAL H H 71 8.250 6.832 1.418 1 1 841 . 17 1 1 A 71 71 VAL HA H 71 3.740 3.743 -0.003 1 1 849 . 17 1 1 A 71 71 VAL CA C 71 65.400 65.568 -0.168 1 1 850 . 17 1 1 A 71 71 VAL CB C 71 31.300 31.591 -0.291 1 1 853 . 17 1 1 A 71 71 VAL N N 71 120.900 116.684 4.216 1 1 854 . 17 1 1 A 72 72 VAL H H 72 7.490 8.014 -0.524 1 1 855 . 17 1 1 A 72 72 VAL HA H 72 3.660 3.539 0.121 1 1 863 . 17 1 1 A 72 72 VAL CA C 72 65.100 66.772 -1.672 1 1 864 . 17 1 1 A 72 72 VAL CB C 72 31.400 31.547 -0.147 1 1 867 . 17 1 1 A 72 72 VAL N N 72 122.000 120.545 1.455 1 1 868 . 17 1 1 A 73 73 LYS H H 73 8.440 8.257 0.183 1 1 869 . 17 1 1 A 73 73 LYS HA H 73 3.730 3.918 -0.188 1 1 878 . 17 1 1 A 73 73 LYS CA C 73 59.200 59.342 -0.142 1 1 879 . 17 1 1 A 73 73 LYS CB C 73 32.600 32.340 0.260 1 1 883 . 17 1 1 A 73 73 LYS N N 73 120.600 120.183 0.417 1 1 884 . 17 1 1 A 74 74 ALA H H 74 7.460 7.681 -0.221 1 1 885 . 17 1 1 A 74 74 ALA HA H 74 4.120 4.079 0.041 1 1 889 . 17 1 1 A 74 74 ALA CA C 74 53.900 55.043 -1.143 1 1 890 . 17 1 1 A 74 74 ALA CB C 74 17.900 18.383 -0.483 1 1 891 . 17 1 1 A 74 74 ALA N N 74 119.000 120.276 -1.276 1 1 892 . 17 1 1 A 75 75 LEU H H 75 7.600 7.778 -0.178 1 1 893 . 17 1 1 A 75 75 LEU HA H 75 4.130 4.060 0.070 1 1 903 . 17 1 1 A 75 75 LEU CA C 75 57.200 57.636 -0.436 1 1 904 . 17 1 1 A 75 75 LEU CB C 75 41.900 41.798 0.102 1 1 908 . 17 1 1 A 75 75 LEU N N 75 119.700 120.242 -0.542 1 1 909 . 17 1 1 A 76 76 VAL H H 76 8.120 7.549 0.571 1 1 910 . 17 1 1 A 76 76 VAL HA H 76 3.830 3.766 0.064 1 1 918 . 17 1 1 A 76 76 VAL CA C 76 64.200 65.733 -1.533 1 1 919 . 17 1 1 A 76 76 VAL CB C 76 31.600 31.819 -0.219 1 1 922 . 17 1 1 A 76 76 VAL N N 76 116.600 118.748 -2.148 1 1 923 . 17 1 1 A 77 77 GLN H H 77 7.950 8.249 -0.299 1 1 924 . 17 1 1 A 77 77 GLN HA H 77 4.140 3.984 0.156 1 1 931 . 17 1 1 A 77 77 GLN CA C 77 57.400 58.857 -1.457 1 1 932 . 17 1 1 A 77 77 GLN CB C 77 28.500 28.339 0.161 1 1 934 . 17 1 1 A 77 77 GLN N N 77 119.700 118.062 1.638 1 1 936 . 17 1 1 A 78 78 ARG H H 78 7.880 7.948 -0.068 1 1 937 . 17 1 1 A 78 78 ARG HA H 78 4.200 4.066 0.134 1 1 944 . 17 1 1 A 78 78 ARG CA C 78 57.200 58.858 -1.658 1 1 945 . 17 1 1 A 78 78 ARG CB C 78 30.100 30.065 0.035 1 1 948 . 17 1 1 A 78 78 ARG N N 78 119.700 118.772 0.928 1 1 949 . 17 1 1 A 79 79 LEU H H 79 8.060 7.304 0.756 1 1 950 . 17 1 1 A 79 79 LEU HA H 79 4.210 4.131 0.079 1 1 960 . 17 1 1 A 79 79 LEU CA C 79 55.700 57.102 -1.402 1 1 961 . 17 1 1 A 79 79 LEU CB C 79 41.900 41.495 0.405 1 1 965 . 17 1 1 A 79 79 LEU N N 79 121.100 116.473 4.627 1 1 966 . 17 1 1 A 80 80 GLU H H 80 8.120 7.919 0.201 1 1 967 . 17 1 1 A 80 80 GLU HA H 80 4.160 4.227 -0.067 1 1 972 . 17 1 1 A 80 80 GLU CA C 80 56.700 55.065 1.635 1 1 973 . 17 1 1 A 80 80 GLU CB C 80 29.900 31.567 -1.667 1 1 975 . 17 1 1 A 80 80 GLU N N 80 119.500 120.995 -1.495 1 1 976 . 17 1 1 A 81 81 HIS H H 81 8.080 8.850 -0.770 1 1 1 . 18 1 1 A 3 3 MET H H 3 8.510 8.246 0.264 1 1 2 . 18 1 1 A 3 3 MET HA H 3 4.470 5.156 -0.686 1 1 7 . 18 1 1 A 3 3 MET CA C 3 55.200 53.586 1.614 1 1 8 . 18 1 1 A 3 3 MET CB C 3 33.400 35.989 -2.589 1 1 10 . 18 1 1 A 3 3 MET N N 3 122.300 121.122 1.178 1 1 11 . 18 1 1 A 4 4 LYS H H 4 8.510 8.382 0.128 1 1 12 . 18 1 1 A 4 4 LYS HA H 4 4.330 4.333 -0.003 1 1 21 . 18 1 1 A 4 4 LYS CA C 4 56.000 56.280 -0.280 1 1 22 . 18 1 1 A 4 4 LYS CB C 4 32.800 33.124 -0.324 1 1 26 . 18 1 1 A 4 4 LYS N N 4 123.000 121.627 1.373 1 1 27 . 18 1 1 A 5 5 THR H H 5 7.980 8.441 -0.461 1 1 28 . 18 1 1 A 5 5 THR HA H 5 4.170 4.560 -0.390 1 1 33 . 18 1 1 A 5 5 THR CA C 5 62.100 61.844 0.256 1 1 34 . 18 1 1 A 5 5 THR CB C 5 69.300 68.919 0.381 1 1 36 . 18 1 1 A 5 5 THR N N 5 115.200 120.551 -5.351 1 1 37 . 18 1 1 A 6 6 LYS H H 6 8.280 8.390 -0.110 1 1 38 . 18 1 1 A 6 6 LYS HA H 6 4.380 4.362 0.018 1 1 47 . 18 1 1 A 6 6 LYS CA C 6 55.200 56.175 -0.975 1 1 48 . 18 1 1 A 6 6 LYS CB C 6 35.800 33.409 2.391 1 1 52 . 18 1 1 A 6 6 LYS N N 6 124.200 128.920 -4.720 1 1 53 . 18 1 1 A 7 7 ILE H H 7 8.280 8.085 0.195 1 1 54 . 18 1 1 A 7 7 ILE HA H 7 4.490 4.799 -0.309 1 1 64 . 18 1 1 A 7 7 ILE CA C 7 59.700 60.340 -0.640 1 1 65 . 18 1 1 A 7 7 ILE CB C 7 38.500 39.292 -0.792 1 1 69 . 18 1 1 A 7 7 ILE N N 7 120.100 121.290 -1.190 1 1 70 . 18 1 1 A 8 8 PHE H H 8 8.940 9.594 -0.654 1 1 71 . 18 1 1 A 8 8 PHE HA H 8 5.280 5.328 -0.048 1 1 79 . 18 1 1 A 8 8 PHE CA C 8 55.800 56.187 -0.387 1 1 80 . 18 1 1 A 8 8 PHE CB C 8 42.600 41.993 0.607 1 1 84 . 18 1 1 A 8 8 PHE N N 8 122.300 126.057 -3.757 1 1 85 . 18 1 1 A 9 9 ARG H H 9 9.590 8.970 0.620 1 1 86 . 18 1 1 A 9 9 ARG HA H 9 5.080 4.758 0.322 1 1 93 . 18 1 1 A 9 9 ARG CA C 9 54.900 55.294 -0.394 1 1 94 . 18 1 1 A 9 9 ARG CB C 9 32.700 30.279 2.421 1 1 97 . 18 1 1 A 9 9 ARG N N 9 122.700 124.412 -1.712 1 1 98 . 18 1 1 A 10 10 VAL H H 10 9.660 8.863 0.797 1 1 99 . 18 1 1 A 10 10 VAL HA H 10 5.010 4.381 0.629 1 1 107 . 18 1 1 A 10 10 VAL CA C 10 60.000 62.427 -2.427 1 1 108 . 18 1 1 A 10 10 VAL CB C 10 34.100 32.398 1.702 1 1 111 . 18 1 1 A 10 10 VAL N N 10 129.100 126.171 2.929 1 1 112 . 18 1 1 A 11 11 LYS H H 11 8.930 9.134 -0.204 1 1 113 . 18 1 1 A 11 11 LYS HA H 11 5.040 5.261 -0.221 1 1 122 . 18 1 1 A 11 11 LYS CA C 11 53.600 54.386 -0.786 1 1 123 . 18 1 1 A 11 11 LYS CB C 11 36.300 35.410 0.890 1 1 127 . 18 1 1 A 11 11 LYS N N 11 124.500 127.491 -2.991 1 1 128 . 18 1 1 A 12 12 GLY H H 12 7.130 7.520 -0.390 1 1 129 . 18 1 1 A 12 12 GLY HA2 H 12 3.820 3.846 -0.026 1 1 130 . 18 1 1 A 12 12 GLY HA3 H 12 4.270 4.074 0.196 1 1 131 . 18 1 1 A 12 12 GLY CA C 12 45.900 45.467 0.433 1 1 132 . 18 1 1 A 12 12 GLY N N 12 108.500 111.631 -3.131 1 1 133 . 18 1 1 A 13 13 LYS H H 13 9.070 8.844 0.226 1 1 134 . 18 1 1 A 13 13 LYS HA H 13 5.520 5.314 0.206 1 1 143 . 18 1 1 A 13 13 LYS CA C 13 54.300 54.920 -0.620 1 1 144 . 18 1 1 A 13 13 LYS CB C 13 38.300 35.835 2.465 1 1 148 . 18 1 1 A 13 13 LYS N N 13 121.300 120.700 0.600 1 1 149 . 18 1 1 A 14 14 PHE H H 14 9.370 9.005 0.365 1 1 150 . 18 1 1 A 14 14 PHE HA H 14 5.610 5.520 0.090 1 1 158 . 18 1 1 A 14 14 PHE CA C 14 54.600 55.188 -0.588 1 1 159 . 18 1 1 A 14 14 PHE CB C 14 42.000 41.189 0.811 1 1 163 . 18 1 1 A 14 14 PHE N N 14 118.100 120.547 -2.447 1 1 164 . 18 1 1 A 15 15 LEU H H 15 8.110 9.123 -1.013 1 1 165 . 18 1 1 A 15 15 LEU HA H 15 4.540 4.698 -0.158 1 1 175 . 18 1 1 A 15 15 LEU CA C 15 54.400 54.421 -0.021 1 1 176 . 18 1 1 A 15 15 LEU CB C 15 43.200 42.648 0.552 1 1 180 . 18 1 1 A 15 15 LEU N N 15 123.800 124.467 -0.667 1 1 181 . 18 1 1 A 16 16 MET H H 16 8.440 8.923 -0.483 1 1 182 . 18 1 1 A 16 16 MET HA H 16 4.640 4.960 -0.320 1 1 190 . 18 1 1 A 16 16 MET CA C 16 53.800 53.819 -0.019 1 1 191 . 18 1 1 A 16 16 MET CB C 16 33.300 34.874 -1.574 1 1 194 . 18 1 1 A 16 16 MET N N 16 126.800 126.640 0.160 1 1 195 . 18 1 1 A 17 17 GLY H H 17 8.840 9.155 -0.315 1 1 196 . 18 1 1 A 17 17 GLY HA2 H 17 4.040 3.861 0.179 1 1 197 . 18 1 1 A 17 17 GLY HA3 H 17 3.640 3.869 -0.229 1 1 198 . 18 1 1 A 17 17 GLY CA C 17 47.200 46.576 0.624 1 1 199 . 18 1 1 A 17 17 GLY N N 17 116.800 113.888 2.912 1 1 200 . 18 1 1 A 18 18 ASP H H 18 8.590 8.522 0.068 1 1 201 . 18 1 1 A 18 18 ASP HA H 18 4.570 4.219 0.351 1 1 204 . 18 1 1 A 18 18 ASP CA C 18 53.600 55.690 -2.090 1 1 205 . 18 1 1 A 18 18 ASP CB C 18 40.800 39.516 1.284 1 1 206 . 18 1 1 A 18 18 ASP N N 18 124.100 112.503 11.597 1 1 207 . 18 1 1 A 19 19 LYS H H 19 7.700 7.336 0.364 1 1 208 . 18 1 1 A 19 19 LYS HA H 19 4.520 4.733 -0.213 1 1 217 . 18 1 1 A 19 19 LYS CA C 19 54.600 54.552 0.048 1 1 218 . 18 1 1 A 19 19 LYS CB C 19 34.800 35.435 -0.635 1 1 222 . 18 1 1 A 19 19 LYS N N 19 119.900 118.061 1.839 1 1 223 . 18 1 1 A 20 20 LEU H H 20 8.490 8.830 -0.340 1 1 224 . 18 1 1 A 20 20 LEU HA H 20 4.520 4.669 -0.149 1 1 234 . 18 1 1 A 20 20 LEU CA C 20 54.300 54.013 0.287 1 1 235 . 18 1 1 A 20 20 LEU CB C 20 42.300 41.829 0.471 1 1 239 . 18 1 1 A 20 20 LEU N N 20 125.400 123.943 1.457 1 1 240 . 18 1 1 A 21 21 GLN H H 21 9.000 8.260 0.740 1 1 241 . 18 1 1 A 21 21 GLN HA H 21 4.870 4.690 0.180 1 1 248 . 18 1 1 A 21 21 GLN CA C 21 51.300 51.788 -0.488 1 1 249 . 18 1 1 A 21 21 GLN CB C 21 30.600 28.866 1.734 1 1 251 . 18 1 1 A 21 21 GLN N N 21 125.900 124.179 1.721 1 1 253 . 18 1 1 A 22 22 PRO HA H 22 5.160 5.093 0.067 1 1 260 . 18 1 1 A 22 22 PRO CA C 22 61.900 63.158 -1.258 1 1 261 . 18 1 1 A 22 22 PRO CB C 22 32.600 31.998 0.602 1 1 264 . 18 1 1 A 23 23 PHE H H 23 8.310 8.949 -0.639 1 1 265 . 18 1 1 A 23 23 PHE HA H 23 5.200 5.558 -0.358 1 1 273 . 18 1 1 A 23 23 PHE CA C 23 56.900 55.316 1.584 1 1 274 . 18 1 1 A 23 23 PHE CB C 23 42.900 42.622 0.278 1 1 278 . 18 1 1 A 23 23 PHE N N 23 116.600 118.664 -2.064 1 1 279 . 18 1 1 A 24 24 THR H H 24 8.470 9.060 -0.590 1 1 280 . 18 1 1 A 24 24 THR HA H 24 5.150 5.008 0.142 1 1 285 . 18 1 1 A 24 24 THR CA C 24 61.700 61.386 0.314 1 1 286 . 18 1 1 A 24 24 THR CB C 24 71.200 70.178 1.022 1 1 288 . 18 1 1 A 24 24 THR N N 24 117.200 115.478 1.722 1 1 289 . 18 1 1 A 25 25 LYS H H 25 9.660 9.333 0.327 1 1 290 . 18 1 1 A 25 25 LYS HA H 25 4.920 4.893 0.027 1 1 299 . 18 1 1 A 25 25 LYS CA C 25 53.800 55.505 -1.705 1 1 300 . 18 1 1 A 25 25 LYS CB C 25 36.900 33.326 3.574 1 1 304 . 18 1 1 A 25 25 LYS N N 25 127.300 126.176 1.124 1 1 305 . 18 1 1 A 26 26 GLU H H 26 8.830 8.994 -0.164 1 1 306 . 18 1 1 A 26 26 GLU HA H 26 5.550 4.866 0.684 1 1 311 . 18 1 1 A 26 26 GLU CA C 26 54.200 56.238 -2.038 1 1 312 . 18 1 1 A 26 26 GLU CB C 26 31.600 30.588 1.012 1 1 314 . 18 1 1 A 26 26 GLU N N 26 124.200 124.649 -0.449 1 1 315 . 18 1 1 A 27 27 LEU H H 27 9.080 8.853 0.227 1 1 316 . 18 1 1 A 27 27 LEU HA H 27 4.670 5.121 -0.451 1 1 326 . 18 1 1 A 27 27 LEU CA C 27 54.500 53.074 1.426 1 1 327 . 18 1 1 A 27 27 LEU CB C 27 45.100 46.073 -0.973 1 1 331 . 18 1 1 A 27 27 LEU N N 27 119.900 120.492 -0.592 1 1 332 . 18 1 1 A 28 28 ASN H H 28 8.580 8.878 -0.298 1 1 333 . 18 1 1 A 28 28 ASN HA H 28 5.590 5.864 -0.274 1 1 338 . 18 1 1 A 28 28 ASN CA C 28 51.800 52.013 -0.213 1 1 339 . 18 1 1 A 28 28 ASN CB C 28 39.800 40.213 -0.413 1 1 340 . 18 1 1 A 28 28 ASN N N 28 118.300 117.642 0.658 1 1 342 . 18 1 1 A 29 29 ALA H H 29 8.860 8.819 0.041 1 1 343 . 18 1 1 A 29 29 ALA HA H 29 4.540 4.741 -0.201 1 1 347 . 18 1 1 A 29 29 ALA CA C 29 51.700 51.432 0.268 1 1 348 . 18 1 1 A 29 29 ALA CB C 29 21.700 22.652 -0.952 1 1 349 . 18 1 1 A 29 29 ALA N N 29 123.700 121.617 2.083 1 1 350 . 18 1 1 A 30 30 ILE H H 30 8.790 8.351 0.439 1 1 351 . 18 1 1 A 30 30 ILE HA H 30 4.220 4.110 0.110 1 1 361 . 18 1 1 A 30 30 ILE CA C 30 62.700 63.037 -0.337 1 1 362 . 18 1 1 A 30 30 ILE CB C 30 38.200 38.714 -0.514 1 1 366 . 18 1 1 A 30 30 ILE N N 30 118.700 119.361 -0.661 1 1 367 . 18 1 1 A 31 31 ARG H H 31 7.570 7.590 -0.020 1 1 368 . 18 1 1 A 31 31 ARG HA H 31 4.710 4.625 0.085 1 1 375 . 18 1 1 A 31 31 ARG CA C 31 54.000 54.089 -0.089 1 1 376 . 18 1 1 A 31 31 ARG CB C 31 32.700 33.172 -0.472 1 1 379 . 18 1 1 A 31 31 ARG N N 31 114.200 118.130 -3.930 1 1 380 . 18 1 1 A 32 32 GLU H H 32 9.230 8.945 0.285 1 1 381 . 18 1 1 A 32 32 GLU HA H 32 2.910 3.421 -0.511 1 1 386 . 18 1 1 A 32 32 GLU CA C 32 59.600 58.990 0.610 1 1 387 . 18 1 1 A 32 32 GLU CB C 32 29.200 28.943 0.257 1 1 389 . 18 1 1 A 32 32 GLU N N 32 123.600 120.310 3.290 1 1 390 . 18 1 1 A 33 33 GLU H H 33 9.420 8.600 0.820 1 1 391 . 18 1 1 A 33 33 GLU HA H 33 4.040 4.185 -0.145 1 1 396 . 18 1 1 A 33 33 GLU CA C 33 59.600 59.487 0.113 1 1 397 . 18 1 1 A 33 33 GLU CB C 33 28.800 29.222 -0.422 1 1 399 . 18 1 1 A 33 33 GLU N N 33 115.500 120.462 -4.962 1 1 400 . 18 1 1 A 34 34 GLU H H 34 7.410 7.690 -0.280 1 1 401 . 18 1 1 A 34 34 GLU HA H 34 4.200 4.039 0.161 1 1 406 . 18 1 1 A 34 34 GLU CA C 34 57.200 59.147 -1.947 1 1 407 . 18 1 1 A 34 34 GLU CB C 34 30.700 29.616 1.084 1 1 409 . 18 1 1 A 34 34 GLU N N 34 116.100 120.079 -3.979 1 1 410 . 18 1 1 A 35 35 ILE H H 35 7.600 7.350 0.250 1 1 411 . 18 1 1 A 35 35 ILE HA H 35 3.300 3.524 -0.224 1 1 421 . 18 1 1 A 35 35 ILE CA C 35 63.900 65.287 -1.387 1 1 422 . 18 1 1 A 35 35 ILE CB C 35 37.300 37.761 -0.461 1 1 426 . 18 1 1 A 35 35 ILE N N 35 116.400 120.286 -3.886 1 1 427 . 18 1 1 A 36 36 TYR H H 36 6.790 7.141 -0.351 1 1 428 . 18 1 1 A 36 36 TYR HA H 36 3.350 3.996 -0.646 1 1 435 . 18 1 1 A 36 36 TYR CA C 36 62.200 60.406 1.794 1 1 436 . 18 1 1 A 36 36 TYR CB C 36 37.000 37.933 -0.933 1 1 439 . 18 1 1 A 36 36 TYR N N 36 115.800 119.973 -4.173 1 1 440 . 18 1 1 A 37 37 GLU H H 37 8.290 8.135 0.155 1 1 441 . 18 1 1 A 37 37 GLU HA H 37 4.120 4.027 0.093 1 1 446 . 18 1 1 A 37 37 GLU CA C 37 59.100 59.938 -0.838 1 1 447 . 18 1 1 A 37 37 GLU CB C 37 28.800 29.110 -0.310 1 1 449 . 18 1 1 A 37 37 GLU N N 37 115.600 118.692 -3.092 1 1 450 . 18 1 1 A 38 38 ARG H H 38 7.510 7.829 -0.319 1 1 451 . 18 1 1 A 38 38 ARG HA H 38 4.070 4.040 0.030 1 1 458 . 18 1 1 A 38 38 ARG CA C 38 58.500 58.889 -0.389 1 1 459 . 18 1 1 A 38 38 ARG CB C 38 29.600 29.858 -0.258 1 1 462 . 18 1 1 A 38 38 ARG N N 38 118.100 120.159 -2.059 1 1 463 . 18 1 1 A 39 39 LEU H H 39 8.150 8.178 -0.028 1 1 464 . 18 1 1 A 39 39 LEU HA H 39 3.850 3.731 0.119 1 1 474 . 18 1 1 A 39 39 LEU CA C 39 57.400 57.754 -0.354 1 1 475 . 18 1 1 A 39 39 LEU CB C 39 41.100 41.959 -0.859 1 1 479 . 18 1 1 A 39 39 LEU N N 39 120.800 118.576 2.224 1 1 480 . 18 1 1 A 40 40 TYR H H 40 8.730 8.012 0.718 1 1 481 . 18 1 1 A 40 40 TYR HA H 40 4.480 4.482 -0.002 1 1 488 . 18 1 1 A 40 40 TYR CA C 40 59.700 60.188 -0.488 1 1 489 . 18 1 1 A 40 40 TYR CB C 40 36.400 37.827 -1.427 1 1 492 . 18 1 1 A 40 40 TYR N N 40 117.900 118.926 -1.026 1 1 493 . 18 1 1 A 41 41 SER H H 41 8.350 7.984 0.366 1 1 494 . 18 1 1 A 41 41 SER HA H 41 4.340 4.059 0.281 1 1 497 . 18 1 1 A 41 41 SER CA C 41 61.400 61.779 -0.379 1 1 498 . 18 1 1 A 41 41 SER CB C 41 62.600 63.035 -0.435 1 1 499 . 18 1 1 A 41 41 SER N N 41 115.500 115.694 -0.194 1 1 500 . 18 1 1 A 42 42 GLU H H 42 7.860 7.774 0.086 1 1 501 . 18 1 1 A 42 42 GLU HA H 42 4.070 3.819 0.251 1 1 506 . 18 1 1 A 42 42 GLU CA C 42 59.200 59.275 -0.075 1 1 507 . 18 1 1 A 42 42 GLU CB C 42 28.900 29.203 -0.303 1 1 509 . 18 1 1 A 42 42 GLU N N 42 123.300 121.080 2.220 1 1 510 . 18 1 1 A 43 43 PHE H H 43 8.440 8.293 0.147 1 1 511 . 18 1 1 A 43 43 PHE HA H 43 4.150 4.056 0.094 1 1 519 . 18 1 1 A 43 43 PHE CA C 43 61.700 59.500 2.200 1 1 520 . 18 1 1 A 43 43 PHE CB C 43 37.700 37.821 -0.121 1 1 524 . 18 1 1 A 43 43 PHE N N 43 117.200 119.334 -2.134 1 1 525 . 18 1 1 A 44 44 GLY H H 44 8.360 8.309 0.051 1 1 526 . 18 1 1 A 44 44 GLY HA2 H 44 3.930 3.848 0.082 1 1 527 . 18 1 1 A 44 44 GLY HA3 H 44 3.930 3.865 0.065 1 1 528 . 18 1 1 A 44 44 GLY CA C 44 47.100 47.549 -0.449 1 1 529 . 18 1 1 A 44 44 GLY N N 44 107.400 107.615 -0.215 1 1 530 . 18 1 1 A 45 45 SER H H 45 8.150 8.232 -0.082 1 1 531 . 18 1 1 A 45 45 SER HA H 45 4.300 4.109 0.191 1 1 534 . 18 1 1 A 45 45 SER CA C 45 60.400 61.292 -0.892 1 1 535 . 18 1 1 A 45 45 SER CB C 45 63.000 63.099 -0.099 1 1 536 . 18 1 1 A 45 45 SER N N 45 116.100 117.337 -1.237 1 1 537 . 18 1 1 A 46 46 LYS H H 46 8.330 7.979 0.351 1 1 538 . 18 1 1 A 46 46 LYS HA H 46 4.090 4.120 -0.030 1 1 547 . 18 1 1 A 46 46 LYS CA C 46 57.800 57.767 0.033 1 1 548 . 18 1 1 A 46 46 LYS CB C 46 32.400 32.129 0.271 1 1 552 . 18 1 1 A 46 46 LYS N N 46 119.300 118.531 0.769 1 1 553 . 18 1 1 A 47 47 HIS H H 47 7.020 7.476 -0.456 1 1 554 . 18 1 1 A 47 47 HIS HA H 47 4.870 4.759 0.111 1 1 558 . 18 1 1 A 47 47 HIS CA C 47 55.000 55.637 -0.637 1 1 559 . 18 1 1 A 47 47 HIS CB C 47 31.400 30.591 0.809 1 1 561 . 18 1 1 A 47 47 HIS N N 47 112.700 116.721 -4.021 1 1 562 . 18 1 1 A 48 48 ARG H H 48 7.470 8.022 -0.552 1 1 563 . 18 1 1 A 48 48 ARG HA H 48 4.220 4.183 0.037 1 1 570 . 18 1 1 A 48 48 ARG CA C 48 56.800 57.362 -0.562 1 1 571 . 18 1 1 A 48 48 ARG CB C 48 26.600 27.152 -0.552 1 1 574 . 18 1 1 A 48 48 ARG N N 48 115.600 115.691 -0.091 1 1 575 . 18 1 1 A 49 49 VAL H H 49 7.620 7.981 -0.361 1 1 576 . 18 1 1 A 49 49 VAL HA H 49 4.630 4.150 0.480 1 1 584 . 18 1 1 A 49 49 VAL CA C 49 58.500 60.636 -2.136 1 1 585 . 18 1 1 A 49 49 VAL CB C 49 33.800 32.475 1.325 1 1 588 . 18 1 1 A 49 49 VAL N N 49 119.500 120.118 -0.618 1 1 589 . 18 1 1 A 50 50 PRO HA H 50 4.530 4.619 -0.089 1 1 596 . 18 1 1 A 50 50 PRO CA C 50 61.700 62.550 -0.850 1 1 597 . 18 1 1 A 50 50 PRO CB C 50 32.300 32.710 -0.410 1 1 600 . 18 1 1 A 51 51 ARG H H 51 8.200 8.422 -0.222 1 1 601 . 18 1 1 A 51 51 ARG HA H 51 3.750 3.799 -0.049 1 1 608 . 18 1 1 A 51 51 ARG CA C 51 59.100 58.654 0.446 1 1 609 . 18 1 1 A 51 51 ARG CB C 51 29.200 29.100 0.100 1 1 612 . 18 1 1 A 51 51 ARG N N 51 120.200 123.256 -3.056 1 1 613 . 18 1 1 A 52 52 SER H H 52 7.840 7.877 -0.037 1 1 614 . 18 1 1 A 52 52 SER HA H 52 4.170 4.162 0.008 1 1 617 . 18 1 1 A 52 52 SER CA C 52 59.400 61.033 -1.633 1 1 618 . 18 1 1 A 52 52 SER CB C 52 62.200 63.136 -0.936 1 1 619 . 18 1 1 A 52 52 SER N N 52 110.900 115.029 -4.129 1 1 620 . 18 1 1 A 53 53 LYS H H 53 7.930 7.677 0.253 1 1 621 . 18 1 1 A 53 53 LYS HA H 53 4.470 4.351 0.119 1 1 630 . 18 1 1 A 53 53 LYS CA C 53 55.100 56.964 -1.864 1 1 631 . 18 1 1 A 53 53 LYS CB C 53 32.500 32.761 -0.261 1 1 635 . 18 1 1 A 53 53 LYS N N 53 120.400 117.613 2.787 1 1 636 . 18 1 1 A 54 54 VAL H H 54 7.460 7.264 0.196 1 1 637 . 18 1 1 A 54 54 VAL HA H 54 4.150 4.105 0.045 1 1 645 . 18 1 1 A 54 54 VAL CA C 54 62.300 62.459 -0.159 1 1 646 . 18 1 1 A 54 54 VAL CB C 54 33.100 32.692 0.408 1 1 649 . 18 1 1 A 54 54 VAL N N 54 120.300 120.482 -0.182 1 1 650 . 18 1 1 A 55 55 LYS H H 55 9.260 9.079 0.181 1 1 651 . 18 1 1 A 55 55 LYS HA H 55 4.760 5.042 -0.282 1 1 660 . 18 1 1 A 55 55 LYS CA C 55 54.000 54.856 -0.856 1 1 661 . 18 1 1 A 55 55 LYS CB C 55 33.600 35.025 -1.425 1 1 665 . 18 1 1 A 55 55 LYS N N 55 128.300 128.658 -0.358 1 1 666 . 18 1 1 A 56 56 ILE H H 56 8.910 9.095 -0.185 1 1 667 . 18 1 1 A 56 56 ILE HA H 56 3.840 4.368 -0.528 1 1 677 . 18 1 1 A 56 56 ILE CA C 56 63.100 61.122 1.978 1 1 678 . 18 1 1 A 56 56 ILE CB C 56 37.900 38.244 -0.344 1 1 682 . 18 1 1 A 56 56 ILE N N 56 127.100 128.056 -0.956 1 1 683 . 18 1 1 A 57 57 GLU H H 57 9.080 8.874 0.206 1 1 684 . 18 1 1 A 57 57 GLU HA H 57 4.480 4.524 -0.044 1 1 689 . 18 1 1 A 57 57 GLU CA C 57 57.100 58.110 -1.010 1 1 690 . 18 1 1 A 57 57 GLU CB C 57 31.600 31.027 0.573 1 1 692 . 18 1 1 A 57 57 GLU N N 57 126.800 126.850 -0.050 1 1 693 . 18 1 1 A 58 58 GLU H H 58 8.090 7.977 0.113 1 1 694 . 18 1 1 A 58 58 GLU HA H 58 4.650 4.887 -0.237 1 1 699 . 18 1 1 A 58 58 GLU CA C 58 55.900 55.728 0.172 1 1 700 . 18 1 1 A 58 58 GLU CB C 58 33.700 33.158 0.542 1 1 702 . 18 1 1 A 58 58 GLU N N 58 118.200 117.285 0.915 1 1 703 . 18 1 1 A 59 59 ILE H H 59 8.530 9.062 -0.532 1 1 704 . 18 1 1 A 59 59 ILE HA H 59 4.670 4.658 0.012 1 1 714 . 18 1 1 A 59 59 ILE CA C 59 61.100 60.588 0.512 1 1 715 . 18 1 1 A 59 59 ILE CB C 59 41.000 38.602 2.398 1 1 719 . 18 1 1 A 59 59 ILE N N 59 122.900 127.080 -4.180 1 1 720 . 18 1 1 A 60 60 GLU H H 60 8.900 8.875 0.025 1 1 721 . 18 1 1 A 60 60 GLU HA H 60 4.850 4.681 0.169 1 1 726 . 18 1 1 A 60 60 GLU CA C 60 54.100 56.177 -2.077 1 1 727 . 18 1 1 A 60 60 GLU CB C 60 33.500 30.952 2.548 1 1 729 . 18 1 1 A 60 60 GLU N N 60 126.500 128.989 -2.489 1 1 730 . 18 1 1 A 61 61 GLU H H 61 8.970 8.766 0.204 1 1 731 . 18 1 1 A 61 61 GLU HA H 61 4.460 4.735 -0.275 1 1 736 . 18 1 1 A 61 61 GLU CA C 61 56.000 55.171 0.829 1 1 737 . 18 1 1 A 61 61 GLU CB C 61 29.300 31.662 -2.362 1 1 739 . 18 1 1 A 61 61 GLU N N 61 127.000 126.321 0.679 1 1 740 . 18 1 1 A 62 62 ILE H H 62 8.450 8.911 -0.461 1 1 741 . 18 1 1 A 62 62 ILE HA H 62 4.680 5.014 -0.334 1 1 751 . 18 1 1 A 62 62 ILE CA C 62 59.000 59.130 -0.130 1 1 752 . 18 1 1 A 62 62 ILE CB C 62 40.700 41.804 -1.104 1 1 756 . 18 1 1 A 62 62 ILE N N 62 121.200 121.791 -0.591 1 1 757 . 18 1 1 A 63 63 SER H H 63 8.450 8.847 -0.397 1 1 758 . 18 1 1 A 63 63 SER HA H 63 4.790 4.730 0.060 1 1 761 . 18 1 1 A 63 63 SER CA C 63 55.900 56.662 -0.762 1 1 762 . 18 1 1 A 63 63 SER CB C 63 63.400 63.527 -0.127 1 1 763 . 18 1 1 A 63 63 SER N N 63 117.300 119.473 -2.173 1 1 764 . 18 1 1 A 64 64 PRO HA H 64 4.030 4.380 -0.350 1 1 771 . 18 1 1 A 64 64 PRO CA C 64 65.100 65.575 -0.475 1 1 772 . 18 1 1 A 64 64 PRO CB C 64 31.600 31.712 -0.112 1 1 775 . 18 1 1 A 65 65 GLU H H 65 8.500 9.020 -0.520 1 1 776 . 18 1 1 A 65 65 GLU HA H 65 4.050 4.185 -0.135 1 1 781 . 18 1 1 A 65 65 GLU CA C 65 58.200 57.259 0.941 1 1 782 . 18 1 1 A 65 65 GLU CB C 65 28.900 29.000 -0.100 1 1 784 . 18 1 1 A 65 65 GLU N N 65 114.800 115.657 -0.857 1 1 785 . 18 1 1 A 66 66 GLU H H 66 7.860 8.059 -0.199 1 1 786 . 18 1 1 A 66 66 GLU HA H 66 4.220 4.401 -0.181 1 1 791 . 18 1 1 A 66 66 GLU CA C 66 55.800 56.454 -0.654 1 1 792 . 18 1 1 A 66 66 GLU CB C 66 31.100 30.492 0.608 1 1 794 . 18 1 1 A 66 66 GLU N N 66 118.200 118.061 0.139 1 1 795 . 18 1 1 A 67 67 VAL H H 67 7.030 7.511 -0.481 1 1 796 . 18 1 1 A 67 67 VAL HA H 67 3.600 4.046 -0.446 1 1 804 . 18 1 1 A 67 67 VAL CA C 67 63.100 63.658 -0.558 1 1 805 . 18 1 1 A 67 67 VAL CB C 67 32.400 32.091 0.309 1 1 808 . 18 1 1 A 67 67 VAL N N 67 120.700 120.840 -0.140 1 1 809 . 18 1 1 A 68 68 GLN H H 68 10.280 8.828 1.452 1 1 810 . 18 1 1 A 68 68 GLN HA H 68 4.330 4.358 -0.028 1 1 817 . 18 1 1 A 68 68 GLN CA C 68 55.500 56.881 -1.381 1 1 818 . 18 1 1 A 68 68 GLN CB C 68 30.600 29.559 1.041 1 1 820 . 18 1 1 A 68 68 GLN N N 68 127.700 125.855 1.845 1 1 822 . 18 1 1 A 69 69 ASP H H 69 8.860 7.710 1.150 1 1 823 . 18 1 1 A 69 69 ASP HA H 69 4.760 4.753 0.007 1 1 826 . 18 1 1 A 69 69 ASP CA C 69 52.100 51.890 0.210 1 1 827 . 18 1 1 A 69 69 ASP CB C 69 42.000 41.809 0.191 1 1 828 . 18 1 1 A 69 69 ASP N N 69 125.600 120.170 5.430 1 1 829 . 18 1 1 A 70 70 PRO HA H 70 4.170 4.342 -0.172 1 1 836 . 18 1 1 A 70 70 PRO CA C 70 64.600 64.774 -0.174 1 1 837 . 18 1 1 A 70 70 PRO CB C 70 32.200 32.186 0.014 1 1 840 . 18 1 1 A 71 71 VAL H H 71 8.250 6.855 1.395 1 1 841 . 18 1 1 A 71 71 VAL HA H 71 3.740 3.742 -0.002 1 1 849 . 18 1 1 A 71 71 VAL CA C 71 65.400 65.703 -0.303 1 1 850 . 18 1 1 A 71 71 VAL CB C 71 31.300 31.692 -0.392 1 1 853 . 18 1 1 A 71 71 VAL N N 71 120.900 116.603 4.297 1 1 854 . 18 1 1 A 72 72 VAL H H 72 7.490 8.156 -0.666 1 1 855 . 18 1 1 A 72 72 VAL HA H 72 3.660 3.568 0.092 1 1 863 . 18 1 1 A 72 72 VAL CA C 72 65.100 66.843 -1.743 1 1 864 . 18 1 1 A 72 72 VAL CB C 72 31.400 31.562 -0.162 1 1 867 . 18 1 1 A 72 72 VAL N N 72 122.000 120.494 1.506 1 1 868 . 18 1 1 A 73 73 LYS H H 73 8.440 8.019 0.421 1 1 869 . 18 1 1 A 73 73 LYS HA H 73 3.730 3.910 -0.180 1 1 878 . 18 1 1 A 73 73 LYS CA C 73 59.200 59.104 0.096 1 1 879 . 18 1 1 A 73 73 LYS CB C 73 32.600 32.452 0.148 1 1 883 . 18 1 1 A 73 73 LYS N N 73 120.600 119.607 0.993 1 1 884 . 18 1 1 A 74 74 ALA H H 74 7.460 7.951 -0.491 1 1 885 . 18 1 1 A 74 74 ALA HA H 74 4.120 4.098 0.022 1 1 889 . 18 1 1 A 74 74 ALA CA C 74 53.900 55.039 -1.139 1 1 890 . 18 1 1 A 74 74 ALA CB C 74 17.900 18.395 -0.495 1 1 891 . 18 1 1 A 74 74 ALA N N 74 119.000 120.508 -1.508 1 1 892 . 18 1 1 A 75 75 LEU H H 75 7.600 7.981 -0.381 1 1 893 . 18 1 1 A 75 75 LEU HA H 75 4.130 4.085 0.045 1 1 903 . 18 1 1 A 75 75 LEU CA C 75 57.200 57.663 -0.463 1 1 904 . 18 1 1 A 75 75 LEU CB C 75 41.900 41.829 0.071 1 1 908 . 18 1 1 A 75 75 LEU N N 75 119.700 120.432 -0.732 1 1 909 . 18 1 1 A 76 76 VAL H H 76 8.120 7.382 0.738 1 1 910 . 18 1 1 A 76 76 VAL HA H 76 3.830 3.805 0.025 1 1 918 . 18 1 1 A 76 76 VAL CA C 76 64.200 65.527 -1.327 1 1 919 . 18 1 1 A 76 76 VAL CB C 76 31.600 31.996 -0.396 1 1 922 . 18 1 1 A 76 76 VAL N N 76 116.600 118.949 -2.349 1 1 923 . 18 1 1 A 77 77 GLN H H 77 7.950 8.254 -0.304 1 1 924 . 18 1 1 A 77 77 GLN HA H 77 4.140 4.061 0.079 1 1 931 . 18 1 1 A 77 77 GLN CA C 77 57.400 58.908 -1.508 1 1 932 . 18 1 1 A 77 77 GLN CB C 77 28.500 28.419 0.081 1 1 934 . 18 1 1 A 77 77 GLN N N 77 119.700 118.758 0.942 1 1 936 . 18 1 1 A 78 78 ARG H H 78 7.880 7.966 -0.086 1 1 937 . 18 1 1 A 78 78 ARG HA H 78 4.200 4.137 0.063 1 1 944 . 18 1 1 A 78 78 ARG CA C 78 57.200 58.764 -1.564 1 1 945 . 18 1 1 A 78 78 ARG CB C 78 30.100 29.979 0.121 1 1 948 . 18 1 1 A 78 78 ARG N N 78 119.700 118.671 1.029 1 1 949 . 18 1 1 A 79 79 LEU H H 79 8.060 7.723 0.337 1 1 950 . 18 1 1 A 79 79 LEU HA H 79 4.210 4.534 -0.324 1 1 960 . 18 1 1 A 79 79 LEU CA C 79 55.700 55.348 0.352 1 1 961 . 18 1 1 A 79 79 LEU CB C 79 41.900 42.310 -0.410 1 1 965 . 18 1 1 A 79 79 LEU N N 79 121.100 115.782 5.318 1 1 966 . 18 1 1 A 80 80 GLU H H 80 8.120 7.604 0.516 1 1 967 . 18 1 1 A 80 80 GLU HA H 80 4.160 4.427 -0.267 1 1 972 . 18 1 1 A 80 80 GLU CA C 80 56.700 55.752 0.948 1 1 973 . 18 1 1 A 80 80 GLU CB C 80 29.900 29.036 0.864 1 1 975 . 18 1 1 A 80 80 GLU N N 80 119.500 121.834 -2.334 1 1 976 . 18 1 1 A 81 81 HIS H H 81 8.080 8.488 -0.408 1 1 1 . 19 1 1 A 3 3 MET H H 3 8.510 8.249 0.261 1 1 2 . 19 1 1 A 3 3 MET HA H 3 4.470 5.226 -0.756 1 1 7 . 19 1 1 A 3 3 MET CA C 3 55.200 53.052 2.148 1 1 8 . 19 1 1 A 3 3 MET CB C 3 33.400 34.936 -1.536 1 1 10 . 19 1 1 A 3 3 MET N N 3 122.300 121.948 0.352 1 1 11 . 19 1 1 A 4 4 LYS H H 4 8.510 8.585 -0.075 1 1 12 . 19 1 1 A 4 4 LYS HA H 4 4.330 4.769 -0.439 1 1 21 . 19 1 1 A 4 4 LYS CA C 4 56.000 54.793 1.207 1 1 22 . 19 1 1 A 4 4 LYS CB C 4 32.800 34.422 -1.622 1 1 26 . 19 1 1 A 4 4 LYS N N 4 123.000 121.722 1.278 1 1 27 . 19 1 1 A 5 5 THR H H 5 7.980 8.605 -0.625 1 1 28 . 19 1 1 A 5 5 THR HA H 5 4.170 4.476 -0.306 1 1 33 . 19 1 1 A 5 5 THR CA C 5 62.100 62.680 -0.580 1 1 34 . 19 1 1 A 5 5 THR CB C 5 69.300 69.098 0.202 1 1 36 . 19 1 1 A 5 5 THR N N 5 115.200 120.583 -5.383 1 1 37 . 19 1 1 A 6 6 LYS H H 6 8.280 8.575 -0.295 1 1 38 . 19 1 1 A 6 6 LYS HA H 6 4.380 4.522 -0.142 1 1 47 . 19 1 1 A 6 6 LYS CA C 6 55.200 54.651 0.549 1 1 48 . 19 1 1 A 6 6 LYS CB C 6 35.800 33.961 1.839 1 1 52 . 19 1 1 A 6 6 LYS N N 6 124.200 128.525 -4.325 1 1 53 . 19 1 1 A 7 7 ILE H H 7 8.280 8.357 -0.077 1 1 54 . 19 1 1 A 7 7 ILE HA H 7 4.490 4.700 -0.210 1 1 64 . 19 1 1 A 7 7 ILE CA C 7 59.700 59.790 -0.090 1 1 65 . 19 1 1 A 7 7 ILE CB C 7 38.500 38.031 0.469 1 1 69 . 19 1 1 A 7 7 ILE N N 7 120.100 123.033 -2.933 1 1 70 . 19 1 1 A 8 8 PHE H H 8 8.940 9.170 -0.230 1 1 71 . 19 1 1 A 8 8 PHE HA H 8 5.280 5.712 -0.432 1 1 79 . 19 1 1 A 8 8 PHE CA C 8 55.800 56.772 -0.972 1 1 80 . 19 1 1 A 8 8 PHE CB C 8 42.600 40.513 2.087 1 1 84 . 19 1 1 A 8 8 PHE N N 8 122.300 126.413 -4.113 1 1 85 . 19 1 1 A 9 9 ARG H H 9 9.590 8.878 0.712 1 1 86 . 19 1 1 A 9 9 ARG HA H 9 5.080 4.592 0.488 1 1 93 . 19 1 1 A 9 9 ARG CA C 9 54.900 55.957 -1.057 1 1 94 . 19 1 1 A 9 9 ARG CB C 9 32.700 29.985 2.715 1 1 97 . 19 1 1 A 9 9 ARG N N 9 122.700 125.316 -2.616 1 1 98 . 19 1 1 A 10 10 VAL H H 10 9.660 9.008 0.652 1 1 99 . 19 1 1 A 10 10 VAL HA H 10 5.010 4.540 0.470 1 1 107 . 19 1 1 A 10 10 VAL CA C 10 60.000 61.984 -1.984 1 1 108 . 19 1 1 A 10 10 VAL CB C 10 34.100 32.192 1.908 1 1 111 . 19 1 1 A 10 10 VAL N N 10 129.100 126.712 2.388 1 1 112 . 19 1 1 A 11 11 LYS H H 11 8.930 9.041 -0.111 1 1 113 . 19 1 1 A 11 11 LYS HA H 11 5.040 4.981 0.059 1 1 122 . 19 1 1 A 11 11 LYS CA C 11 53.600 54.594 -0.994 1 1 123 . 19 1 1 A 11 11 LYS CB C 11 36.300 34.307 1.993 1 1 127 . 19 1 1 A 11 11 LYS N N 11 124.500 128.006 -3.506 1 1 128 . 19 1 1 A 12 12 GLY H H 12 7.130 7.809 -0.679 1 1 129 . 19 1 1 A 12 12 GLY HA2 H 12 3.820 3.844 -0.024 1 1 130 . 19 1 1 A 12 12 GLY HA3 H 12 4.270 4.094 0.176 1 1 131 . 19 1 1 A 12 12 GLY CA C 12 45.900 45.412 0.488 1 1 132 . 19 1 1 A 12 12 GLY N N 12 108.500 112.333 -3.833 1 1 133 . 19 1 1 A 13 13 LYS H H 13 9.070 8.738 0.332 1 1 134 . 19 1 1 A 13 13 LYS HA H 13 5.520 5.426 0.094 1 1 143 . 19 1 1 A 13 13 LYS CA C 13 54.300 54.853 -0.553 1 1 144 . 19 1 1 A 13 13 LYS CB C 13 38.300 36.402 1.898 1 1 148 . 19 1 1 A 13 13 LYS N N 13 121.300 120.402 0.898 1 1 149 . 19 1 1 A 14 14 PHE H H 14 9.370 8.816 0.554 1 1 150 . 19 1 1 A 14 14 PHE HA H 14 5.610 5.818 -0.208 1 1 158 . 19 1 1 A 14 14 PHE CA C 14 54.600 55.066 -0.466 1 1 159 . 19 1 1 A 14 14 PHE CB C 14 42.000 42.022 -0.022 1 1 163 . 19 1 1 A 14 14 PHE N N 14 118.100 119.385 -1.285 1 1 164 . 19 1 1 A 15 15 LEU H H 15 8.110 9.094 -0.984 1 1 165 . 19 1 1 A 15 15 LEU HA H 15 4.540 4.737 -0.197 1 1 175 . 19 1 1 A 15 15 LEU CA C 15 54.400 54.406 -0.006 1 1 176 . 19 1 1 A 15 15 LEU CB C 15 43.200 42.729 0.471 1 1 180 . 19 1 1 A 15 15 LEU N N 15 123.800 124.723 -0.923 1 1 181 . 19 1 1 A 16 16 MET H H 16 8.440 8.975 -0.535 1 1 182 . 19 1 1 A 16 16 MET HA H 16 4.640 4.975 -0.335 1 1 190 . 19 1 1 A 16 16 MET CA C 16 53.800 53.960 -0.160 1 1 191 . 19 1 1 A 16 16 MET CB C 16 33.300 34.905 -1.605 1 1 194 . 19 1 1 A 16 16 MET N N 16 126.800 127.009 -0.209 1 1 195 . 19 1 1 A 17 17 GLY H H 17 8.840 9.192 -0.352 1 1 196 . 19 1 1 A 17 17 GLY HA2 H 17 4.040 3.881 0.159 1 1 197 . 19 1 1 A 17 17 GLY HA3 H 17 3.640 3.884 -0.244 1 1 198 . 19 1 1 A 17 17 GLY CA C 17 47.200 46.674 0.526 1 1 199 . 19 1 1 A 17 17 GLY N N 17 116.800 113.934 2.866 1 1 200 . 19 1 1 A 18 18 ASP H H 18 8.590 8.530 0.060 1 1 201 . 19 1 1 A 18 18 ASP HA H 18 4.570 4.219 0.351 1 1 204 . 19 1 1 A 18 18 ASP CA C 18 53.600 55.682 -2.082 1 1 205 . 19 1 1 A 18 18 ASP CB C 18 40.800 39.502 1.298 1 1 206 . 19 1 1 A 18 18 ASP N N 18 124.100 112.715 11.385 1 1 207 . 19 1 1 A 19 19 LYS H H 19 7.700 7.356 0.344 1 1 208 . 19 1 1 A 19 19 LYS HA H 19 4.520 4.732 -0.212 1 1 217 . 19 1 1 A 19 19 LYS CA C 19 54.600 54.570 0.030 1 1 218 . 19 1 1 A 19 19 LYS CB C 19 34.800 35.164 -0.364 1 1 222 . 19 1 1 A 19 19 LYS N N 19 119.900 118.045 1.855 1 1 223 . 19 1 1 A 20 20 LEU H H 20 8.490 9.017 -0.527 1 1 224 . 19 1 1 A 20 20 LEU HA H 20 4.520 4.724 -0.204 1 1 234 . 19 1 1 A 20 20 LEU CA C 20 54.300 54.004 0.296 1 1 235 . 19 1 1 A 20 20 LEU CB C 20 42.300 42.169 0.131 1 1 239 . 19 1 1 A 20 20 LEU N N 20 125.400 124.715 0.685 1 1 240 . 19 1 1 A 21 21 GLN H H 21 9.000 8.198 0.802 1 1 241 . 19 1 1 A 21 21 GLN HA H 21 4.870 4.707 0.163 1 1 248 . 19 1 1 A 21 21 GLN CA C 21 51.300 51.973 -0.673 1 1 249 . 19 1 1 A 21 21 GLN CB C 21 30.600 28.931 1.669 1 1 251 . 19 1 1 A 21 21 GLN N N 21 125.900 124.188 1.712 1 1 253 . 19 1 1 A 22 22 PRO HA H 22 5.160 5.131 0.029 1 1 260 . 19 1 1 A 22 22 PRO CA C 22 61.900 62.798 -0.898 1 1 261 . 19 1 1 A 22 22 PRO CB C 22 32.600 31.816 0.784 1 1 264 . 19 1 1 A 23 23 PHE H H 23 8.310 8.614 -0.304 1 1 265 . 19 1 1 A 23 23 PHE HA H 23 5.200 5.235 -0.035 1 1 273 . 19 1 1 A 23 23 PHE CA C 23 56.900 55.505 1.395 1 1 274 . 19 1 1 A 23 23 PHE CB C 23 42.900 41.902 0.998 1 1 278 . 19 1 1 A 23 23 PHE N N 23 116.600 118.670 -2.070 1 1 279 . 19 1 1 A 24 24 THR H H 24 8.470 8.999 -0.529 1 1 280 . 19 1 1 A 24 24 THR HA H 24 5.150 5.008 0.142 1 1 285 . 19 1 1 A 24 24 THR CA C 24 61.700 61.446 0.254 1 1 286 . 19 1 1 A 24 24 THR CB C 24 71.200 69.627 1.573 1 1 288 . 19 1 1 A 24 24 THR N N 24 117.200 115.418 1.782 1 1 289 . 19 1 1 A 25 25 LYS H H 25 9.660 9.515 0.145 1 1 290 . 19 1 1 A 25 25 LYS HA H 25 4.920 4.869 0.051 1 1 299 . 19 1 1 A 25 25 LYS CA C 25 53.800 55.509 -1.709 1 1 300 . 19 1 1 A 25 25 LYS CB C 25 36.900 32.999 3.901 1 1 304 . 19 1 1 A 25 25 LYS N N 25 127.300 126.622 0.678 1 1 305 . 19 1 1 A 26 26 GLU H H 26 8.830 8.907 -0.077 1 1 306 . 19 1 1 A 26 26 GLU HA H 26 5.550 4.961 0.589 1 1 311 . 19 1 1 A 26 26 GLU CA C 26 54.200 56.239 -2.039 1 1 312 . 19 1 1 A 26 26 GLU CB C 26 31.600 30.305 1.295 1 1 314 . 19 1 1 A 26 26 GLU N N 26 124.200 124.654 -0.454 1 1 315 . 19 1 1 A 27 27 LEU H H 27 9.080 8.822 0.258 1 1 316 . 19 1 1 A 27 27 LEU HA H 27 4.670 5.236 -0.566 1 1 326 . 19 1 1 A 27 27 LEU CA C 27 54.500 52.948 1.552 1 1 327 . 19 1 1 A 27 27 LEU CB C 27 45.100 46.281 -1.181 1 1 331 . 19 1 1 A 27 27 LEU N N 27 119.900 120.665 -0.765 1 1 332 . 19 1 1 A 28 28 ASN H H 28 8.580 8.819 -0.239 1 1 333 . 19 1 1 A 28 28 ASN HA H 28 5.590 5.316 0.274 1 1 338 . 19 1 1 A 28 28 ASN CA C 28 51.800 52.419 -0.619 1 1 339 . 19 1 1 A 28 28 ASN CB C 28 39.800 39.797 0.003 1 1 340 . 19 1 1 A 28 28 ASN N N 28 118.300 117.992 0.308 1 1 342 . 19 1 1 A 29 29 ALA H H 29 8.860 8.915 -0.055 1 1 343 . 19 1 1 A 29 29 ALA HA H 29 4.540 4.819 -0.279 1 1 347 . 19 1 1 A 29 29 ALA CA C 29 51.700 51.691 0.009 1 1 348 . 19 1 1 A 29 29 ALA CB C 29 21.700 22.751 -1.051 1 1 349 . 19 1 1 A 29 29 ALA N N 29 123.700 122.346 1.354 1 1 350 . 19 1 1 A 30 30 ILE H H 30 8.790 8.567 0.223 1 1 351 . 19 1 1 A 30 30 ILE HA H 30 4.220 4.113 0.107 1 1 361 . 19 1 1 A 30 30 ILE CA C 30 62.700 63.291 -0.591 1 1 362 . 19 1 1 A 30 30 ILE CB C 30 38.200 38.653 -0.453 1 1 366 . 19 1 1 A 30 30 ILE N N 30 118.700 121.545 -2.845 1 1 367 . 19 1 1 A 31 31 ARG H H 31 7.570 7.660 -0.090 1 1 368 . 19 1 1 A 31 31 ARG HA H 31 4.710 4.653 0.057 1 1 375 . 19 1 1 A 31 31 ARG CA C 31 54.000 54.701 -0.701 1 1 376 . 19 1 1 A 31 31 ARG CB C 31 32.700 31.669 1.031 1 1 379 . 19 1 1 A 31 31 ARG N N 31 114.200 116.501 -2.301 1 1 380 . 19 1 1 A 32 32 GLU H H 32 9.230 8.912 0.318 1 1 381 . 19 1 1 A 32 32 GLU HA H 32 2.910 3.655 -0.745 1 1 386 . 19 1 1 A 32 32 GLU CA C 32 59.600 59.424 0.176 1 1 387 . 19 1 1 A 32 32 GLU CB C 32 29.200 29.161 0.039 1 1 389 . 19 1 1 A 32 32 GLU N N 32 123.600 120.354 3.246 1 1 390 . 19 1 1 A 33 33 GLU H H 33 9.420 8.696 0.724 1 1 391 . 19 1 1 A 33 33 GLU HA H 33 4.040 3.968 0.072 1 1 396 . 19 1 1 A 33 33 GLU CA C 33 59.600 59.606 -0.006 1 1 397 . 19 1 1 A 33 33 GLU CB C 33 28.800 29.223 -0.423 1 1 399 . 19 1 1 A 33 33 GLU N N 33 115.500 120.559 -5.059 1 1 400 . 19 1 1 A 34 34 GLU H H 34 7.410 7.931 -0.521 1 1 401 . 19 1 1 A 34 34 GLU HA H 34 4.200 4.119 0.081 1 1 406 . 19 1 1 A 34 34 GLU CA C 34 57.200 59.216 -2.016 1 1 407 . 19 1 1 A 34 34 GLU CB C 34 30.700 29.923 0.777 1 1 409 . 19 1 1 A 34 34 GLU N N 34 116.100 120.479 -4.379 1 1 410 . 19 1 1 A 35 35 ILE H H 35 7.600 7.637 -0.037 1 1 411 . 19 1 1 A 35 35 ILE HA H 35 3.300 3.637 -0.337 1 1 421 . 19 1 1 A 35 35 ILE CA C 35 63.900 65.537 -1.637 1 1 422 . 19 1 1 A 35 35 ILE CB C 35 37.300 37.994 -0.694 1 1 426 . 19 1 1 A 35 35 ILE N N 35 116.400 120.520 -4.120 1 1 427 . 19 1 1 A 36 36 TYR H H 36 6.790 7.877 -1.087 1 1 428 . 19 1 1 A 36 36 TYR HA H 36 3.350 3.892 -0.542 1 1 435 . 19 1 1 A 36 36 TYR CA C 36 62.200 60.715 1.485 1 1 436 . 19 1 1 A 36 36 TYR CB C 36 37.000 38.083 -1.083 1 1 439 . 19 1 1 A 36 36 TYR N N 36 115.800 119.784 -3.984 1 1 440 . 19 1 1 A 37 37 GLU H H 37 8.290 8.316 -0.026 1 1 441 . 19 1 1 A 37 37 GLU HA H 37 4.120 3.940 0.180 1 1 446 . 19 1 1 A 37 37 GLU CA C 37 59.100 60.069 -0.969 1 1 447 . 19 1 1 A 37 37 GLU CB C 37 28.800 29.269 -0.469 1 1 449 . 19 1 1 A 37 37 GLU N N 37 115.600 118.699 -3.099 1 1 450 . 19 1 1 A 38 38 ARG H H 38 7.510 7.837 -0.327 1 1 451 . 19 1 1 A 38 38 ARG HA H 38 4.070 4.113 -0.043 1 1 458 . 19 1 1 A 38 38 ARG CA C 38 58.500 58.829 -0.329 1 1 459 . 19 1 1 A 38 38 ARG CB C 38 29.600 29.736 -0.136 1 1 462 . 19 1 1 A 38 38 ARG N N 38 118.100 120.061 -1.961 1 1 463 . 19 1 1 A 39 39 LEU H H 39 8.150 8.230 -0.080 1 1 464 . 19 1 1 A 39 39 LEU HA H 39 3.850 4.096 -0.246 1 1 474 . 19 1 1 A 39 39 LEU CA C 39 57.400 57.932 -0.532 1 1 475 . 19 1 1 A 39 39 LEU CB C 39 41.100 42.111 -1.011 1 1 479 . 19 1 1 A 39 39 LEU N N 39 120.800 118.768 2.032 1 1 480 . 19 1 1 A 40 40 TYR H H 40 8.730 8.215 0.515 1 1 481 . 19 1 1 A 40 40 TYR HA H 40 4.480 4.486 -0.006 1 1 488 . 19 1 1 A 40 40 TYR CA C 40 59.700 60.288 -0.588 1 1 489 . 19 1 1 A 40 40 TYR CB C 40 36.400 37.356 -0.956 1 1 492 . 19 1 1 A 40 40 TYR N N 40 117.900 118.947 -1.047 1 1 493 . 19 1 1 A 41 41 SER H H 41 8.350 8.216 0.134 1 1 494 . 19 1 1 A 41 41 SER HA H 41 4.340 4.216 0.124 1 1 497 . 19 1 1 A 41 41 SER CA C 41 61.400 61.777 -0.377 1 1 498 . 19 1 1 A 41 41 SER CB C 41 62.600 62.959 -0.359 1 1 499 . 19 1 1 A 41 41 SER N N 41 115.500 116.142 -0.642 1 1 500 . 19 1 1 A 42 42 GLU H H 42 7.860 8.219 -0.359 1 1 501 . 19 1 1 A 42 42 GLU HA H 42 4.070 3.914 0.156 1 1 506 . 19 1 1 A 42 42 GLU CA C 42 59.200 59.389 -0.189 1 1 507 . 19 1 1 A 42 42 GLU CB C 42 28.900 29.160 -0.260 1 1 509 . 19 1 1 A 42 42 GLU N N 42 123.300 121.122 2.178 1 1 510 . 19 1 1 A 43 43 PHE H H 43 8.440 8.593 -0.153 1 1 511 . 19 1 1 A 43 43 PHE HA H 43 4.150 4.338 -0.188 1 1 519 . 19 1 1 A 43 43 PHE CA C 43 61.700 58.391 3.309 1 1 520 . 19 1 1 A 43 43 PHE CB C 43 37.700 37.181 0.519 1 1 524 . 19 1 1 A 43 43 PHE N N 43 117.200 118.782 -1.582 1 1 525 . 19 1 1 A 44 44 GLY H H 44 8.360 8.576 -0.216 1 1 526 . 19 1 1 A 44 44 GLY HA2 H 44 3.930 4.019 -0.089 1 1 527 . 19 1 1 A 44 44 GLY HA3 H 44 3.930 4.023 -0.093 1 1 528 . 19 1 1 A 44 44 GLY CA C 44 47.100 46.590 0.510 1 1 529 . 19 1 1 A 44 44 GLY N N 44 107.400 108.138 -0.738 1 1 530 . 19 1 1 A 45 45 SER H H 45 8.150 8.039 0.111 1 1 531 . 19 1 1 A 45 45 SER HA H 45 4.300 4.433 -0.133 1 1 534 . 19 1 1 A 45 45 SER CA C 45 60.400 60.607 -0.207 1 1 535 . 19 1 1 A 45 45 SER CB C 45 63.000 63.876 -0.876 1 1 536 . 19 1 1 A 45 45 SER N N 45 116.100 117.011 -0.911 1 1 537 . 19 1 1 A 46 46 LYS H H 46 8.330 8.250 0.080 1 1 538 . 19 1 1 A 46 46 LYS HA H 46 4.090 4.066 0.024 1 1 547 . 19 1 1 A 46 46 LYS CA C 46 57.800 58.995 -1.195 1 1 548 . 19 1 1 A 46 46 LYS CB C 46 32.400 32.016 0.384 1 1 552 . 19 1 1 A 46 46 LYS N N 46 119.300 119.505 -0.205 1 1 553 . 19 1 1 A 47 47 HIS H H 47 7.020 7.407 -0.387 1 1 554 . 19 1 1 A 47 47 HIS HA H 47 4.870 4.627 0.243 1 1 558 . 19 1 1 A 47 47 HIS CA C 47 55.000 55.592 -0.592 1 1 559 . 19 1 1 A 47 47 HIS CB C 47 31.400 30.894 0.506 1 1 561 . 19 1 1 A 47 47 HIS N N 47 112.700 116.200 -3.500 1 1 562 . 19 1 1 A 48 48 ARG H H 48 7.470 7.695 -0.225 1 1 563 . 19 1 1 A 48 48 ARG HA H 48 4.220 4.281 -0.061 1 1 570 . 19 1 1 A 48 48 ARG CA C 48 56.800 57.124 -0.324 1 1 571 . 19 1 1 A 48 48 ARG CB C 48 26.600 27.150 -0.550 1 1 574 . 19 1 1 A 48 48 ARG N N 48 115.600 116.175 -0.575 1 1 575 . 19 1 1 A 49 49 VAL H H 49 7.620 8.148 -0.528 1 1 576 . 19 1 1 A 49 49 VAL HA H 49 4.630 4.188 0.442 1 1 584 . 19 1 1 A 49 49 VAL CA C 49 58.500 59.463 -0.963 1 1 585 . 19 1 1 A 49 49 VAL CB C 49 33.800 32.407 1.393 1 1 588 . 19 1 1 A 49 49 VAL N N 49 119.500 119.955 -0.455 1 1 589 . 19 1 1 A 50 50 PRO HA H 50 4.530 4.656 -0.126 1 1 596 . 19 1 1 A 50 50 PRO CA C 50 61.700 62.185 -0.485 1 1 597 . 19 1 1 A 50 50 PRO CB C 50 32.300 32.692 -0.392 1 1 600 . 19 1 1 A 51 51 ARG H H 51 8.200 8.328 -0.128 1 1 601 . 19 1 1 A 51 51 ARG HA H 51 3.750 3.619 0.131 1 1 608 . 19 1 1 A 51 51 ARG CA C 51 59.100 58.557 0.543 1 1 609 . 19 1 1 A 51 51 ARG CB C 51 29.200 29.046 0.154 1 1 612 . 19 1 1 A 51 51 ARG N N 51 120.200 123.022 -2.822 1 1 613 . 19 1 1 A 52 52 SER H H 52 7.840 7.988 -0.148 1 1 614 . 19 1 1 A 52 52 SER HA H 52 4.170 4.291 -0.121 1 1 617 . 19 1 1 A 52 52 SER CA C 52 59.400 60.733 -1.333 1 1 618 . 19 1 1 A 52 52 SER CB C 52 62.200 62.694 -0.494 1 1 619 . 19 1 1 A 52 52 SER N N 52 110.900 115.074 -4.174 1 1 620 . 19 1 1 A 53 53 LYS H H 53 7.930 7.513 0.417 1 1 621 . 19 1 1 A 53 53 LYS HA H 53 4.470 4.359 0.111 1 1 630 . 19 1 1 A 53 53 LYS CA C 53 55.100 56.015 -0.915 1 1 631 . 19 1 1 A 53 53 LYS CB C 53 32.500 33.186 -0.686 1 1 635 . 19 1 1 A 53 53 LYS N N 53 120.400 117.534 2.866 1 1 636 . 19 1 1 A 54 54 VAL H H 54 7.460 7.626 -0.166 1 1 637 . 19 1 1 A 54 54 VAL HA H 54 4.150 4.452 -0.302 1 1 645 . 19 1 1 A 54 54 VAL CA C 54 62.300 61.839 0.461 1 1 646 . 19 1 1 A 54 54 VAL CB C 54 33.100 32.894 0.206 1 1 649 . 19 1 1 A 54 54 VAL N N 54 120.300 120.144 0.156 1 1 650 . 19 1 1 A 55 55 LYS H H 55 9.260 9.407 -0.147 1 1 651 . 19 1 1 A 55 55 LYS HA H 55 4.760 5.146 -0.386 1 1 660 . 19 1 1 A 55 55 LYS CA C 55 54.000 54.188 -0.188 1 1 661 . 19 1 1 A 55 55 LYS CB C 55 33.600 35.616 -2.016 1 1 665 . 19 1 1 A 55 55 LYS N N 55 128.300 129.155 -0.855 1 1 666 . 19 1 1 A 56 56 ILE H H 56 8.910 8.949 -0.039 1 1 667 . 19 1 1 A 56 56 ILE HA H 56 3.840 4.325 -0.485 1 1 677 . 19 1 1 A 56 56 ILE CA C 56 63.100 60.468 2.632 1 1 678 . 19 1 1 A 56 56 ILE CB C 56 37.900 38.856 -0.956 1 1 682 . 19 1 1 A 56 56 ILE N N 56 127.100 127.435 -0.335 1 1 683 . 19 1 1 A 57 57 GLU H H 57 9.080 8.974 0.106 1 1 684 . 19 1 1 A 57 57 GLU HA H 57 4.480 4.437 0.043 1 1 689 . 19 1 1 A 57 57 GLU CA C 57 57.100 58.183 -1.083 1 1 690 . 19 1 1 A 57 57 GLU CB C 57 31.600 30.734 0.866 1 1 692 . 19 1 1 A 57 57 GLU N N 57 126.800 127.366 -0.566 1 1 693 . 19 1 1 A 58 58 GLU H H 58 8.090 8.071 0.019 1 1 694 . 19 1 1 A 58 58 GLU HA H 58 4.650 4.867 -0.217 1 1 699 . 19 1 1 A 58 58 GLU CA C 58 55.900 55.233 0.667 1 1 700 . 19 1 1 A 58 58 GLU CB C 58 33.700 33.343 0.357 1 1 702 . 19 1 1 A 58 58 GLU N N 58 118.200 116.658 1.542 1 1 703 . 19 1 1 A 59 59 ILE H H 59 8.530 8.906 -0.376 1 1 704 . 19 1 1 A 59 59 ILE HA H 59 4.670 4.961 -0.291 1 1 714 . 19 1 1 A 59 59 ILE CA C 59 61.100 60.534 0.566 1 1 715 . 19 1 1 A 59 59 ILE CB C 59 41.000 40.831 0.169 1 1 719 . 19 1 1 A 59 59 ILE N N 59 122.900 125.258 -2.358 1 1 720 . 19 1 1 A 60 60 GLU H H 60 8.900 9.100 -0.200 1 1 721 . 19 1 1 A 60 60 GLU HA H 60 4.850 5.179 -0.329 1 1 726 . 19 1 1 A 60 60 GLU CA C 60 54.100 54.796 -0.696 1 1 727 . 19 1 1 A 60 60 GLU CB C 60 33.500 33.324 0.176 1 1 729 . 19 1 1 A 60 60 GLU N N 60 126.500 129.386 -2.886 1 1 730 . 19 1 1 A 61 61 GLU H H 61 8.970 8.886 0.084 1 1 731 . 19 1 1 A 61 61 GLU HA H 61 4.460 4.631 -0.171 1 1 736 . 19 1 1 A 61 61 GLU CA C 61 56.000 54.802 1.198 1 1 737 . 19 1 1 A 61 61 GLU CB C 61 29.300 31.156 -1.856 1 1 739 . 19 1 1 A 61 61 GLU N N 61 127.000 126.709 0.291 1 1 740 . 19 1 1 A 62 62 ILE H H 62 8.450 9.161 -0.711 1 1 741 . 19 1 1 A 62 62 ILE HA H 62 4.680 5.014 -0.334 1 1 751 . 19 1 1 A 62 62 ILE CA C 62 59.000 58.965 0.035 1 1 752 . 19 1 1 A 62 62 ILE CB C 62 40.700 41.053 -0.353 1 1 756 . 19 1 1 A 62 62 ILE N N 62 121.200 122.618 -1.418 1 1 757 . 19 1 1 A 63 63 SER H H 63 8.450 8.594 -0.144 1 1 758 . 19 1 1 A 63 63 SER HA H 63 4.790 4.636 0.154 1 1 761 . 19 1 1 A 63 63 SER CA C 63 55.900 57.012 -1.112 1 1 762 . 19 1 1 A 63 63 SER CB C 63 63.400 62.853 0.547 1 1 763 . 19 1 1 A 63 63 SER N N 63 117.300 118.712 -1.412 1 1 764 . 19 1 1 A 64 64 PRO HA H 64 4.030 4.361 -0.331 1 1 771 . 19 1 1 A 64 64 PRO CA C 64 65.100 65.694 -0.594 1 1 772 . 19 1 1 A 64 64 PRO CB C 64 31.600 31.638 -0.038 1 1 775 . 19 1 1 A 65 65 GLU H H 65 8.500 8.968 -0.468 1 1 776 . 19 1 1 A 65 65 GLU HA H 65 4.050 4.187 -0.137 1 1 781 . 19 1 1 A 65 65 GLU CA C 65 58.200 57.234 0.966 1 1 782 . 19 1 1 A 65 65 GLU CB C 65 28.900 28.838 0.062 1 1 784 . 19 1 1 A 65 65 GLU N N 65 114.800 115.683 -0.883 1 1 785 . 19 1 1 A 66 66 GLU H H 66 7.860 7.764 0.096 1 1 786 . 19 1 1 A 66 66 GLU HA H 66 4.220 4.493 -0.273 1 1 791 . 19 1 1 A 66 66 GLU CA C 66 55.800 55.551 0.249 1 1 792 . 19 1 1 A 66 66 GLU CB C 66 31.100 29.718 1.382 1 1 794 . 19 1 1 A 66 66 GLU N N 66 118.200 118.316 -0.116 1 1 795 . 19 1 1 A 67 67 VAL H H 67 7.030 7.440 -0.410 1 1 796 . 19 1 1 A 67 67 VAL HA H 67 3.600 4.096 -0.496 1 1 804 . 19 1 1 A 67 67 VAL CA C 67 63.100 63.033 0.067 1 1 805 . 19 1 1 A 67 67 VAL CB C 67 32.400 32.059 0.341 1 1 808 . 19 1 1 A 67 67 VAL N N 67 120.700 121.218 -0.518 1 1 809 . 19 1 1 A 68 68 GLN H H 68 10.280 8.697 1.583 1 1 810 . 19 1 1 A 68 68 GLN HA H 68 4.330 4.192 0.138 1 1 817 . 19 1 1 A 68 68 GLN CA C 68 55.500 57.908 -2.408 1 1 818 . 19 1 1 A 68 68 GLN CB C 68 30.600 29.038 1.562 1 1 820 . 19 1 1 A 68 68 GLN N N 68 127.700 125.957 1.743 1 1 822 . 19 1 1 A 69 69 ASP H H 69 8.860 7.888 0.972 1 1 823 . 19 1 1 A 69 69 ASP HA H 69 4.760 4.849 -0.089 1 1 826 . 19 1 1 A 69 69 ASP CA C 69 52.100 51.590 0.510 1 1 827 . 19 1 1 A 69 69 ASP CB C 69 42.000 42.099 -0.099 1 1 828 . 19 1 1 A 69 69 ASP N N 69 125.600 119.700 5.900 1 1 829 . 19 1 1 A 70 70 PRO HA H 70 4.170 4.337 -0.167 1 1 836 . 19 1 1 A 70 70 PRO CA C 70 64.600 64.708 -0.108 1 1 837 . 19 1 1 A 70 70 PRO CB C 70 32.200 32.175 0.025 1 1 840 . 19 1 1 A 71 71 VAL H H 71 8.250 6.850 1.400 1 1 841 . 19 1 1 A 71 71 VAL HA H 71 3.740 3.756 -0.016 1 1 849 . 19 1 1 A 71 71 VAL CA C 71 65.400 65.600 -0.200 1 1 850 . 19 1 1 A 71 71 VAL CB C 71 31.300 31.698 -0.398 1 1 853 . 19 1 1 A 71 71 VAL N N 71 120.900 116.534 4.366 1 1 854 . 19 1 1 A 72 72 VAL H H 72 7.490 8.216 -0.726 1 1 855 . 19 1 1 A 72 72 VAL HA H 72 3.660 3.517 0.143 1 1 863 . 19 1 1 A 72 72 VAL CA C 72 65.100 66.691 -1.591 1 1 864 . 19 1 1 A 72 72 VAL CB C 72 31.400 31.354 0.046 1 1 867 . 19 1 1 A 72 72 VAL N N 72 122.000 119.833 2.167 1 1 868 . 19 1 1 A 73 73 LYS H H 73 8.440 7.867 0.573 1 1 869 . 19 1 1 A 73 73 LYS HA H 73 3.730 3.896 -0.166 1 1 878 . 19 1 1 A 73 73 LYS CA C 73 59.200 59.267 -0.067 1 1 879 . 19 1 1 A 73 73 LYS CB C 73 32.600 32.327 0.273 1 1 883 . 19 1 1 A 73 73 LYS N N 73 120.600 120.450 0.150 1 1 884 . 19 1 1 A 74 74 ALA H H 74 7.460 8.047 -0.587 1 1 885 . 19 1 1 A 74 74 ALA HA H 74 4.120 4.103 0.017 1 1 889 . 19 1 1 A 74 74 ALA CA C 74 53.900 55.034 -1.134 1 1 890 . 19 1 1 A 74 74 ALA CB C 74 17.900 18.355 -0.455 1 1 891 . 19 1 1 A 74 74 ALA N N 74 119.000 120.904 -1.904 1 1 892 . 19 1 1 A 75 75 LEU H H 75 7.600 7.964 -0.364 1 1 893 . 19 1 1 A 75 75 LEU HA H 75 4.130 4.132 -0.002 1 1 903 . 19 1 1 A 75 75 LEU CA C 75 57.200 57.458 -0.258 1 1 904 . 19 1 1 A 75 75 LEU CB C 75 41.900 41.414 0.486 1 1 908 . 19 1 1 A 75 75 LEU N N 75 119.700 120.478 -0.778 1 1 909 . 19 1 1 A 76 76 VAL H H 76 8.120 7.582 0.538 1 1 910 . 19 1 1 A 76 76 VAL HA H 76 3.830 3.924 -0.094 1 1 918 . 19 1 1 A 76 76 VAL CA C 76 64.200 64.879 -0.679 1 1 919 . 19 1 1 A 76 76 VAL CB C 76 31.600 32.200 -0.600 1 1 922 . 19 1 1 A 76 76 VAL N N 76 116.600 118.319 -1.719 1 1 923 . 19 1 1 A 77 77 GLN H H 77 7.950 8.438 -0.488 1 1 924 . 19 1 1 A 77 77 GLN HA H 77 4.140 3.981 0.159 1 1 931 . 19 1 1 A 77 77 GLN CA C 77 57.400 58.935 -1.535 1 1 932 . 19 1 1 A 77 77 GLN CB C 77 28.500 28.279 0.221 1 1 934 . 19 1 1 A 77 77 GLN N N 77 119.700 119.292 0.408 1 1 936 . 19 1 1 A 78 78 ARG H H 78 7.880 8.141 -0.261 1 1 937 . 19 1 1 A 78 78 ARG HA H 78 4.200 4.129 0.071 1 1 944 . 19 1 1 A 78 78 ARG CA C 78 57.200 58.534 -1.334 1 1 945 . 19 1 1 A 78 78 ARG CB C 78 30.100 30.054 0.046 1 1 948 . 19 1 1 A 78 78 ARG N N 78 119.700 118.207 1.493 1 1 949 . 19 1 1 A 79 79 LEU H H 79 8.060 7.813 0.247 1 1 950 . 19 1 1 A 79 79 LEU HA H 79 4.210 4.607 -0.397 1 1 960 . 19 1 1 A 79 79 LEU CA C 79 55.700 54.215 1.485 1 1 961 . 19 1 1 A 79 79 LEU CB C 79 41.900 42.382 -0.482 1 1 965 . 19 1 1 A 79 79 LEU N N 79 121.100 114.866 6.234 1 1 966 . 19 1 1 A 80 80 GLU H H 80 8.120 8.046 0.074 1 1 967 . 19 1 1 A 80 80 GLU HA H 80 4.160 4.314 -0.154 1 1 972 . 19 1 1 A 80 80 GLU CA C 80 56.700 57.215 -0.515 1 1 973 . 19 1 1 A 80 80 GLU CB C 80 29.900 30.585 -0.685 1 1 975 . 19 1 1 A 80 80 GLU N N 80 119.500 121.956 -2.456 1 1 976 . 19 1 1 A 81 81 HIS H H 81 8.080 8.305 -0.225 1 1 1 . 20 1 1 A 3 3 MET H H 3 8.510 8.668 -0.158 1 1 2 . 20 1 1 A 3 3 MET HA H 3 4.470 4.634 -0.164 1 1 7 . 20 1 1 A 3 3 MET CA C 3 55.200 55.663 -0.463 1 1 8 . 20 1 1 A 3 3 MET CB C 3 33.400 33.680 -0.280 1 1 10 . 20 1 1 A 3 3 MET N N 3 122.300 128.242 -5.942 1 1 11 . 20 1 1 A 4 4 LYS H H 4 8.510 8.413 0.097 1 1 12 . 20 1 1 A 4 4 LYS HA H 4 4.330 4.511 -0.181 1 1 21 . 20 1 1 A 4 4 LYS CA C 4 56.000 55.912 0.088 1 1 22 . 20 1 1 A 4 4 LYS CB C 4 32.800 33.232 -0.432 1 1 26 . 20 1 1 A 4 4 LYS N N 4 123.000 124.464 -1.464 1 1 27 . 20 1 1 A 5 5 THR H H 5 7.980 8.403 -0.423 1 1 28 . 20 1 1 A 5 5 THR HA H 5 4.170 4.539 -0.369 1 1 33 . 20 1 1 A 5 5 THR CA C 5 62.100 61.013 1.087 1 1 34 . 20 1 1 A 5 5 THR CB C 5 69.300 69.210 0.090 1 1 36 . 20 1 1 A 5 5 THR N N 5 115.200 116.799 -1.599 1 1 37 . 20 1 1 A 6 6 LYS H H 6 8.280 8.457 -0.177 1 1 38 . 20 1 1 A 6 6 LYS HA H 6 4.380 4.192 0.188 1 1 47 . 20 1 1 A 6 6 LYS CA C 6 55.200 56.754 -1.554 1 1 48 . 20 1 1 A 6 6 LYS CB C 6 35.800 32.636 3.164 1 1 52 . 20 1 1 A 6 6 LYS N N 6 124.200 128.486 -4.286 1 1 53 . 20 1 1 A 7 7 ILE H H 7 8.280 7.957 0.323 1 1 54 . 20 1 1 A 7 7 ILE HA H 7 4.490 4.690 -0.200 1 1 64 . 20 1 1 A 7 7 ILE CA C 7 59.700 60.202 -0.502 1 1 65 . 20 1 1 A 7 7 ILE CB C 7 38.500 39.528 -1.028 1 1 69 . 20 1 1 A 7 7 ILE N N 7 120.100 123.404 -3.304 1 1 70 . 20 1 1 A 8 8 PHE H H 8 8.940 9.482 -0.542 1 1 71 . 20 1 1 A 8 8 PHE HA H 8 5.280 5.253 0.027 1 1 79 . 20 1 1 A 8 8 PHE CA C 8 55.800 56.096 -0.296 1 1 80 . 20 1 1 A 8 8 PHE CB C 8 42.600 40.735 1.865 1 1 84 . 20 1 1 A 8 8 PHE N N 8 122.300 126.342 -4.042 1 1 85 . 20 1 1 A 9 9 ARG H H 9 9.590 8.999 0.591 1 1 86 . 20 1 1 A 9 9 ARG HA H 9 5.080 4.566 0.514 1 1 93 . 20 1 1 A 9 9 ARG CA C 9 54.900 56.186 -1.286 1 1 94 . 20 1 1 A 9 9 ARG CB C 9 32.700 30.008 2.692 1 1 97 . 20 1 1 A 9 9 ARG N N 9 122.700 125.604 -2.904 1 1 98 . 20 1 1 A 10 10 VAL H H 10 9.660 9.098 0.562 1 1 99 . 20 1 1 A 10 10 VAL HA H 10 5.010 4.629 0.381 1 1 107 . 20 1 1 A 10 10 VAL CA C 10 60.000 62.120 -2.120 1 1 108 . 20 1 1 A 10 10 VAL CB C 10 34.100 32.358 1.742 1 1 111 . 20 1 1 A 10 10 VAL N N 10 129.100 127.180 1.920 1 1 112 . 20 1 1 A 11 11 LYS H H 11 8.930 9.001 -0.071 1 1 113 . 20 1 1 A 11 11 LYS HA H 11 5.040 4.921 0.119 1 1 122 . 20 1 1 A 11 11 LYS CA C 11 53.600 54.993 -1.393 1 1 123 . 20 1 1 A 11 11 LYS CB C 11 36.300 33.634 2.666 1 1 127 . 20 1 1 A 11 11 LYS N N 11 124.500 128.170 -3.670 1 1 128 . 20 1 1 A 12 12 GLY H H 12 7.130 7.685 -0.555 1 1 129 . 20 1 1 A 12 12 GLY HA2 H 12 3.820 3.667 0.153 1 1 130 . 20 1 1 A 12 12 GLY HA3 H 12 4.270 4.056 0.214 1 1 131 . 20 1 1 A 12 12 GLY CA C 12 45.900 45.122 0.778 1 1 132 . 20 1 1 A 12 12 GLY N N 12 108.500 112.136 -3.636 1 1 133 . 20 1 1 A 13 13 LYS H H 13 9.070 8.584 0.486 1 1 134 . 20 1 1 A 13 13 LYS HA H 13 5.520 5.319 0.201 1 1 143 . 20 1 1 A 13 13 LYS CA C 13 54.300 54.826 -0.526 1 1 144 . 20 1 1 A 13 13 LYS CB C 13 38.300 35.757 2.543 1 1 148 . 20 1 1 A 13 13 LYS N N 13 121.300 120.359 0.941 1 1 149 . 20 1 1 A 14 14 PHE H H 14 9.370 9.009 0.361 1 1 150 . 20 1 1 A 14 14 PHE HA H 14 5.610 5.367 0.243 1 1 158 . 20 1 1 A 14 14 PHE CA C 14 54.600 55.332 -0.732 1 1 159 . 20 1 1 A 14 14 PHE CB C 14 42.000 41.377 0.623 1 1 163 . 20 1 1 A 14 14 PHE N N 14 118.100 121.573 -3.473 1 1 164 . 20 1 1 A 15 15 LEU H H 15 8.110 8.661 -0.551 1 1 165 . 20 1 1 A 15 15 LEU HA H 15 4.540 4.756 -0.216 1 1 175 . 20 1 1 A 15 15 LEU CA C 15 54.400 54.799 -0.399 1 1 176 . 20 1 1 A 15 15 LEU CB C 15 43.200 42.842 0.358 1 1 180 . 20 1 1 A 15 15 LEU N N 15 123.800 123.642 0.158 1 1 181 . 20 1 1 A 16 16 MET H H 16 8.440 9.126 -0.686 1 1 182 . 20 1 1 A 16 16 MET HA H 16 4.640 4.837 -0.197 1 1 190 . 20 1 1 A 16 16 MET CA C 16 53.800 54.422 -0.622 1 1 191 . 20 1 1 A 16 16 MET CB C 16 33.300 34.585 -1.285 1 1 194 . 20 1 1 A 16 16 MET N N 16 126.800 125.715 1.085 1 1 195 . 20 1 1 A 17 17 GLY H H 17 8.840 9.101 -0.261 1 1 196 . 20 1 1 A 17 17 GLY HA2 H 17 4.040 3.890 0.150 1 1 197 . 20 1 1 A 17 17 GLY HA3 H 17 3.640 3.895 -0.255 1 1 198 . 20 1 1 A 17 17 GLY CA C 17 47.200 46.545 0.655 1 1 199 . 20 1 1 A 17 17 GLY N N 17 116.800 114.143 2.657 1 1 200 . 20 1 1 A 18 18 ASP H H 18 8.590 8.517 0.073 1 1 201 . 20 1 1 A 18 18 ASP HA H 18 4.570 4.189 0.381 1 1 204 . 20 1 1 A 18 18 ASP CA C 18 53.600 55.685 -2.085 1 1 205 . 20 1 1 A 18 18 ASP CB C 18 40.800 39.487 1.313 1 1 206 . 20 1 1 A 18 18 ASP N N 18 124.100 112.562 11.538 1 1 207 . 20 1 1 A 19 19 LYS H H 19 7.700 7.578 0.122 1 1 208 . 20 1 1 A 19 19 LYS HA H 19 4.520 4.767 -0.247 1 1 217 . 20 1 1 A 19 19 LYS CA C 19 54.600 54.403 0.197 1 1 218 . 20 1 1 A 19 19 LYS CB C 19 34.800 35.501 -0.701 1 1 222 . 20 1 1 A 19 19 LYS N N 19 119.900 118.023 1.877 1 1 223 . 20 1 1 A 20 20 LEU H H 20 8.490 8.901 -0.411 1 1 224 . 20 1 1 A 20 20 LEU HA H 20 4.520 4.889 -0.369 1 1 234 . 20 1 1 A 20 20 LEU CA C 20 54.300 53.862 0.438 1 1 235 . 20 1 1 A 20 20 LEU CB C 20 42.300 42.753 -0.453 1 1 239 . 20 1 1 A 20 20 LEU N N 20 125.400 123.354 2.046 1 1 240 . 20 1 1 A 21 21 GLN H H 21 9.000 8.382 0.618 1 1 241 . 20 1 1 A 21 21 GLN HA H 21 4.870 4.669 0.201 1 1 248 . 20 1 1 A 21 21 GLN CA C 21 51.300 51.614 -0.314 1 1 249 . 20 1 1 A 21 21 GLN CB C 21 30.600 29.102 1.498 1 1 251 . 20 1 1 A 21 21 GLN N N 21 125.900 123.986 1.914 1 1 253 . 20 1 1 A 22 22 PRO HA H 22 5.160 5.022 0.138 1 1 260 . 20 1 1 A 22 22 PRO CA C 22 61.900 63.098 -1.198 1 1 261 . 20 1 1 A 22 22 PRO CB C 22 32.600 32.008 0.592 1 1 264 . 20 1 1 A 23 23 PHE H H 23 8.310 8.807 -0.497 1 1 265 . 20 1 1 A 23 23 PHE HA H 23 5.200 5.625 -0.425 1 1 273 . 20 1 1 A 23 23 PHE CA C 23 56.900 55.436 1.464 1 1 274 . 20 1 1 A 23 23 PHE CB C 23 42.900 42.661 0.239 1 1 278 . 20 1 1 A 23 23 PHE N N 23 116.600 118.740 -2.140 1 1 279 . 20 1 1 A 24 24 THR H H 24 8.470 9.137 -0.667 1 1 280 . 20 1 1 A 24 24 THR HA H 24 5.150 4.949 0.201 1 1 285 . 20 1 1 A 24 24 THR CA C 24 61.700 61.506 0.194 1 1 286 . 20 1 1 A 24 24 THR CB C 24 71.200 70.086 1.114 1 1 288 . 20 1 1 A 24 24 THR N N 24 117.200 115.567 1.633 1 1 289 . 20 1 1 A 25 25 LYS H H 25 9.660 9.405 0.255 1 1 290 . 20 1 1 A 25 25 LYS HA H 25 4.920 4.874 0.046 1 1 299 . 20 1 1 A 25 25 LYS CA C 25 53.800 55.584 -1.784 1 1 300 . 20 1 1 A 25 25 LYS CB C 25 36.900 33.503 3.397 1 1 304 . 20 1 1 A 25 25 LYS N N 25 127.300 127.008 0.292 1 1 305 . 20 1 1 A 26 26 GLU H H 26 8.830 9.062 -0.232 1 1 306 . 20 1 1 A 26 26 GLU HA H 26 5.550 4.718 0.832 1 1 311 . 20 1 1 A 26 26 GLU CA C 26 54.200 55.644 -1.444 1 1 312 . 20 1 1 A 26 26 GLU CB C 26 31.600 29.884 1.716 1 1 314 . 20 1 1 A 26 26 GLU N N 26 124.200 124.452 -0.252 1 1 315 . 20 1 1 A 27 27 LEU H H 27 9.080 8.679 0.401 1 1 316 . 20 1 1 A 27 27 LEU HA H 27 4.670 5.223 -0.553 1 1 326 . 20 1 1 A 27 27 LEU CA C 27 54.500 52.673 1.827 1 1 327 . 20 1 1 A 27 27 LEU CB C 27 45.100 46.011 -0.911 1 1 331 . 20 1 1 A 27 27 LEU N N 27 119.900 119.913 -0.013 1 1 332 . 20 1 1 A 28 28 ASN H H 28 8.580 8.838 -0.258 1 1 333 . 20 1 1 A 28 28 ASN HA H 28 5.590 5.354 0.236 1 1 338 . 20 1 1 A 28 28 ASN CA C 28 51.800 52.250 -0.450 1 1 339 . 20 1 1 A 28 28 ASN CB C 28 39.800 40.100 -0.300 1 1 340 . 20 1 1 A 28 28 ASN N N 28 118.300 118.507 -0.207 1 1 342 . 20 1 1 A 29 29 ALA H H 29 8.860 8.863 -0.003 1 1 343 . 20 1 1 A 29 29 ALA HA H 29 4.540 4.832 -0.292 1 1 347 . 20 1 1 A 29 29 ALA CA C 29 51.700 51.598 0.102 1 1 348 . 20 1 1 A 29 29 ALA CB C 29 21.700 22.722 -1.022 1 1 349 . 20 1 1 A 29 29 ALA N N 29 123.700 121.880 1.820 1 1 350 . 20 1 1 A 30 30 ILE H H 30 8.790 8.414 0.376 1 1 351 . 20 1 1 A 30 30 ILE HA H 30 4.220 4.050 0.170 1 1 361 . 20 1 1 A 30 30 ILE CA C 30 62.700 63.751 -1.051 1 1 362 . 20 1 1 A 30 30 ILE CB C 30 38.200 38.176 0.024 1 1 366 . 20 1 1 A 30 30 ILE N N 30 118.700 121.484 -2.784 1 1 367 . 20 1 1 A 31 31 ARG H H 31 7.570 7.731 -0.161 1 1 368 . 20 1 1 A 31 31 ARG HA H 31 4.710 4.691 0.019 1 1 375 . 20 1 1 A 31 31 ARG CA C 31 54.000 54.334 -0.334 1 1 376 . 20 1 1 A 31 31 ARG CB C 31 32.700 32.833 -0.133 1 1 379 . 20 1 1 A 31 31 ARG N N 31 114.200 117.417 -3.217 1 1 380 . 20 1 1 A 32 32 GLU H H 32 9.230 8.988 0.242 1 1 381 . 20 1 1 A 32 32 GLU HA H 32 2.910 3.504 -0.594 1 1 386 . 20 1 1 A 32 32 GLU CA C 32 59.600 59.224 0.376 1 1 387 . 20 1 1 A 32 32 GLU CB C 32 29.200 29.163 0.037 1 1 389 . 20 1 1 A 32 32 GLU N N 32 123.600 120.414 3.186 1 1 390 . 20 1 1 A 33 33 GLU H H 33 9.420 8.487 0.933 1 1 391 . 20 1 1 A 33 33 GLU HA H 33 4.040 4.000 0.040 1 1 396 . 20 1 1 A 33 33 GLU CA C 33 59.600 59.449 0.151 1 1 397 . 20 1 1 A 33 33 GLU CB C 33 28.800 29.091 -0.291 1 1 399 . 20 1 1 A 33 33 GLU N N 33 115.500 120.944 -5.444 1 1 400 . 20 1 1 A 34 34 GLU H H 34 7.410 7.675 -0.265 1 1 401 . 20 1 1 A 34 34 GLU HA H 34 4.200 4.075 0.125 1 1 406 . 20 1 1 A 34 34 GLU CA C 34 57.200 59.103 -1.903 1 1 407 . 20 1 1 A 34 34 GLU CB C 34 30.700 29.383 1.317 1 1 409 . 20 1 1 A 34 34 GLU N N 34 116.100 120.068 -3.968 1 1 410 . 20 1 1 A 35 35 ILE H H 35 7.600 7.933 -0.333 1 1 411 . 20 1 1 A 35 35 ILE HA H 35 3.300 3.620 -0.320 1 1 421 . 20 1 1 A 35 35 ILE CA C 35 63.900 65.616 -1.716 1 1 422 . 20 1 1 A 35 35 ILE CB C 35 37.300 38.021 -0.721 1 1 426 . 20 1 1 A 35 35 ILE N N 35 116.400 120.202 -3.802 1 1 427 . 20 1 1 A 36 36 TYR H H 36 6.790 8.487 -1.697 1 1 428 . 20 1 1 A 36 36 TYR HA H 36 3.350 3.806 -0.456 1 1 435 . 20 1 1 A 36 36 TYR CA C 36 62.200 60.737 1.463 1 1 436 . 20 1 1 A 36 36 TYR CB C 36 37.000 38.156 -1.156 1 1 439 . 20 1 1 A 36 36 TYR N N 36 115.800 120.024 -4.224 1 1 440 . 20 1 1 A 37 37 GLU H H 37 8.290 8.396 -0.106 1 1 441 . 20 1 1 A 37 37 GLU HA H 37 4.120 3.904 0.216 1 1 446 . 20 1 1 A 37 37 GLU CA C 37 59.100 60.012 -0.912 1 1 447 . 20 1 1 A 37 37 GLU CB C 37 28.800 29.441 -0.641 1 1 449 . 20 1 1 A 37 37 GLU N N 37 115.600 118.720 -3.120 1 1 450 . 20 1 1 A 38 38 ARG H H 38 7.510 7.548 -0.038 1 1 451 . 20 1 1 A 38 38 ARG HA H 38 4.070 4.058 0.012 1 1 458 . 20 1 1 A 38 38 ARG CA C 38 58.500 59.167 -0.667 1 1 459 . 20 1 1 A 38 38 ARG CB C 38 29.600 30.348 -0.748 1 1 462 . 20 1 1 A 38 38 ARG N N 38 118.100 119.529 -1.429 1 1 463 . 20 1 1 A 39 39 LEU H H 39 8.150 8.281 -0.131 1 1 464 . 20 1 1 A 39 39 LEU HA H 39 3.850 3.934 -0.084 1 1 474 . 20 1 1 A 39 39 LEU CA C 39 57.400 58.025 -0.625 1 1 475 . 20 1 1 A 39 39 LEU CB C 39 41.100 41.781 -0.681 1 1 479 . 20 1 1 A 39 39 LEU N N 39 120.800 119.145 1.655 1 1 480 . 20 1 1 A 40 40 TYR H H 40 8.730 7.854 0.876 1 1 481 . 20 1 1 A 40 40 TYR HA H 40 4.480 4.523 -0.043 1 1 488 . 20 1 1 A 40 40 TYR CA C 40 59.700 60.231 -0.531 1 1 489 . 20 1 1 A 40 40 TYR CB C 40 36.400 37.290 -0.890 1 1 492 . 20 1 1 A 40 40 TYR N N 40 117.900 118.721 -0.821 1 1 493 . 20 1 1 A 41 41 SER H H 41 8.350 7.906 0.444 1 1 494 . 20 1 1 A 41 41 SER HA H 41 4.340 4.122 0.218 1 1 497 . 20 1 1 A 41 41 SER CA C 41 61.400 61.787 -0.387 1 1 498 . 20 1 1 A 41 41 SER CB C 41 62.600 63.010 -0.410 1 1 499 . 20 1 1 A 41 41 SER N N 41 115.500 116.080 -0.580 1 1 500 . 20 1 1 A 42 42 GLU H H 42 7.860 8.027 -0.167 1 1 501 . 20 1 1 A 42 42 GLU HA H 42 4.070 3.866 0.204 1 1 506 . 20 1 1 A 42 42 GLU CA C 42 59.200 59.307 -0.107 1 1 507 . 20 1 1 A 42 42 GLU CB C 42 28.900 29.326 -0.426 1 1 509 . 20 1 1 A 42 42 GLU N N 42 123.300 121.049 2.251 1 1 510 . 20 1 1 A 43 43 PHE H H 43 8.440 8.763 -0.323 1 1 511 . 20 1 1 A 43 43 PHE HA H 43 4.150 4.479 -0.329 1 1 519 . 20 1 1 A 43 43 PHE CA C 43 61.700 58.198 3.502 1 1 520 . 20 1 1 A 43 43 PHE CB C 43 37.700 37.093 0.607 1 1 524 . 20 1 1 A 43 43 PHE N N 43 117.200 119.314 -2.114 1 1 525 . 20 1 1 A 44 44 GLY H H 44 8.360 8.387 -0.027 1 1 526 . 20 1 1 A 44 44 GLY HA2 H 44 3.930 3.874 0.056 1 1 527 . 20 1 1 A 44 44 GLY HA3 H 44 3.930 3.883 0.047 1 1 528 . 20 1 1 A 44 44 GLY CA C 44 47.100 47.313 -0.213 1 1 529 . 20 1 1 A 44 44 GLY N N 44 107.400 108.230 -0.830 1 1 530 . 20 1 1 A 45 45 SER H H 45 8.150 8.077 0.073 1 1 531 . 20 1 1 A 45 45 SER HA H 45 4.300 4.222 0.078 1 1 534 . 20 1 1 A 45 45 SER CA C 45 60.400 61.040 -0.640 1 1 535 . 20 1 1 A 45 45 SER CB C 45 63.000 62.925 0.075 1 1 536 . 20 1 1 A 45 45 SER N N 45 116.100 116.969 -0.869 1 1 537 . 20 1 1 A 46 46 LYS H H 46 8.330 8.174 0.156 1 1 538 . 20 1 1 A 46 46 LYS HA H 46 4.090 3.966 0.124 1 1 547 . 20 1 1 A 46 46 LYS CA C 46 57.800 58.847 -1.047 1 1 548 . 20 1 1 A 46 46 LYS CB C 46 32.400 32.211 0.189 1 1 552 . 20 1 1 A 46 46 LYS N N 46 119.300 119.344 -0.044 1 1 553 . 20 1 1 A 47 47 HIS H H 47 7.020 7.656 -0.636 1 1 554 . 20 1 1 A 47 47 HIS HA H 47 4.870 4.617 0.253 1 1 558 . 20 1 1 A 47 47 HIS CA C 47 55.000 55.468 -0.468 1 1 559 . 20 1 1 A 47 47 HIS CB C 47 31.400 30.229 1.171 1 1 561 . 20 1 1 A 47 47 HIS N N 47 112.700 116.652 -3.952 1 1 562 . 20 1 1 A 48 48 ARG H H 48 7.470 7.691 -0.221 1 1 563 . 20 1 1 A 48 48 ARG HA H 48 4.220 4.189 0.031 1 1 570 . 20 1 1 A 48 48 ARG CA C 48 56.800 57.318 -0.518 1 1 571 . 20 1 1 A 48 48 ARG CB C 48 26.600 26.977 -0.377 1 1 574 . 20 1 1 A 48 48 ARG N N 48 115.600 115.925 -0.325 1 1 575 . 20 1 1 A 49 49 VAL H H 49 7.620 7.901 -0.281 1 1 576 . 20 1 1 A 49 49 VAL HA H 49 4.630 4.176 0.454 1 1 584 . 20 1 1 A 49 49 VAL CA C 49 58.500 59.788 -1.288 1 1 585 . 20 1 1 A 49 49 VAL CB C 49 33.800 32.517 1.283 1 1 588 . 20 1 1 A 49 49 VAL N N 49 119.500 120.282 -0.782 1 1 589 . 20 1 1 A 50 50 PRO HA H 50 4.530 4.657 -0.127 1 1 596 . 20 1 1 A 50 50 PRO CA C 50 61.700 62.408 -0.708 1 1 597 . 20 1 1 A 50 50 PRO CB C 50 32.300 32.611 -0.311 1 1 600 . 20 1 1 A 51 51 ARG H H 51 8.200 8.377 -0.177 1 1 601 . 20 1 1 A 51 51 ARG HA H 51 3.750 3.544 0.206 1 1 608 . 20 1 1 A 51 51 ARG CA C 51 59.100 58.492 0.608 1 1 609 . 20 1 1 A 51 51 ARG CB C 51 29.200 28.962 0.238 1 1 612 . 20 1 1 A 51 51 ARG N N 51 120.200 122.981 -2.781 1 1 613 . 20 1 1 A 52 52 SER H H 52 7.840 8.023 -0.183 1 1 614 . 20 1 1 A 52 52 SER HA H 52 4.170 4.232 -0.062 1 1 617 . 20 1 1 A 52 52 SER CA C 52 59.400 60.899 -1.499 1 1 618 . 20 1 1 A 52 52 SER CB C 52 62.200 62.801 -0.601 1 1 619 . 20 1 1 A 52 52 SER N N 52 110.900 113.418 -2.518 1 1 620 . 20 1 1 A 53 53 LYS H H 53 7.930 7.748 0.182 1 1 621 . 20 1 1 A 53 53 LYS HA H 53 4.470 4.437 0.033 1 1 630 . 20 1 1 A 53 53 LYS CA C 53 55.100 55.553 -0.453 1 1 631 . 20 1 1 A 53 53 LYS CB C 53 32.500 33.085 -0.585 1 1 635 . 20 1 1 A 53 53 LYS N N 53 120.400 119.519 0.881 1 1 636 . 20 1 1 A 54 54 VAL H H 54 7.460 7.415 0.045 1 1 637 . 20 1 1 A 54 54 VAL HA H 54 4.150 4.327 -0.177 1 1 645 . 20 1 1 A 54 54 VAL CA C 54 62.300 61.825 0.475 1 1 646 . 20 1 1 A 54 54 VAL CB C 54 33.100 32.992 0.108 1 1 649 . 20 1 1 A 54 54 VAL N N 54 120.300 120.552 -0.252 1 1 650 . 20 1 1 A 55 55 LYS H H 55 9.260 8.984 0.276 1 1 651 . 20 1 1 A 55 55 LYS HA H 55 4.760 5.031 -0.271 1 1 660 . 20 1 1 A 55 55 LYS CA C 55 54.000 54.619 -0.619 1 1 661 . 20 1 1 A 55 55 LYS CB C 55 33.600 34.785 -1.185 1 1 665 . 20 1 1 A 55 55 LYS N N 55 128.300 128.977 -0.677 1 1 666 . 20 1 1 A 56 56 ILE H H 56 8.910 8.968 -0.058 1 1 667 . 20 1 1 A 56 56 ILE HA H 56 3.840 4.182 -0.342 1 1 677 . 20 1 1 A 56 56 ILE CA C 56 63.100 61.428 1.672 1 1 678 . 20 1 1 A 56 56 ILE CB C 56 37.900 37.248 0.652 1 1 682 . 20 1 1 A 56 56 ILE N N 56 127.100 127.959 -0.859 1 1 683 . 20 1 1 A 57 57 GLU H H 57 9.080 8.806 0.274 1 1 684 . 20 1 1 A 57 57 GLU HA H 57 4.480 4.437 0.043 1 1 689 . 20 1 1 A 57 57 GLU CA C 57 57.100 58.195 -1.095 1 1 690 . 20 1 1 A 57 57 GLU CB C 57 31.600 30.860 0.740 1 1 692 . 20 1 1 A 57 57 GLU N N 57 126.800 127.897 -1.097 1 1 693 . 20 1 1 A 58 58 GLU H H 58 8.090 8.070 0.020 1 1 694 . 20 1 1 A 58 58 GLU HA H 58 4.650 4.823 -0.173 1 1 699 . 20 1 1 A 58 58 GLU CA C 58 55.900 55.421 0.479 1 1 700 . 20 1 1 A 58 58 GLU CB C 58 33.700 33.185 0.515 1 1 702 . 20 1 1 A 58 58 GLU N N 58 118.200 117.091 1.109 1 1 703 . 20 1 1 A 59 59 ILE H H 59 8.530 8.747 -0.217 1 1 704 . 20 1 1 A 59 59 ILE HA H 59 4.670 4.975 -0.305 1 1 714 . 20 1 1 A 59 59 ILE CA C 59 61.100 60.472 0.628 1 1 715 . 20 1 1 A 59 59 ILE CB C 59 41.000 40.842 0.158 1 1 719 . 20 1 1 A 59 59 ILE N N 59 122.900 125.133 -2.233 1 1 720 . 20 1 1 A 60 60 GLU H H 60 8.900 9.123 -0.223 1 1 721 . 20 1 1 A 60 60 GLU HA H 60 4.850 4.949 -0.099 1 1 726 . 20 1 1 A 60 60 GLU CA C 60 54.100 54.472 -0.372 1 1 727 . 20 1 1 A 60 60 GLU CB C 60 33.500 32.442 1.058 1 1 729 . 20 1 1 A 60 60 GLU N N 60 126.500 127.044 -0.544 1 1 730 . 20 1 1 A 61 61 GLU H H 61 8.970 8.951 0.019 1 1 731 . 20 1 1 A 61 61 GLU HA H 61 4.460 4.458 0.002 1 1 736 . 20 1 1 A 61 61 GLU CA C 61 56.000 56.256 -0.256 1 1 737 . 20 1 1 A 61 61 GLU CB C 61 29.300 30.277 -0.977 1 1 739 . 20 1 1 A 61 61 GLU N N 61 127.000 125.665 1.335 1 1 740 . 20 1 1 A 62 62 ILE H H 62 8.450 9.013 -0.563 1 1 741 . 20 1 1 A 62 62 ILE HA H 62 4.680 5.030 -0.350 1 1 751 . 20 1 1 A 62 62 ILE CA C 62 59.000 58.856 0.144 1 1 752 . 20 1 1 A 62 62 ILE CB C 62 40.700 41.537 -0.837 1 1 756 . 20 1 1 A 62 62 ILE N N 62 121.200 121.559 -0.359 1 1 757 . 20 1 1 A 63 63 SER H H 63 8.450 8.663 -0.213 1 1 758 . 20 1 1 A 63 63 SER HA H 63 4.790 4.656 0.134 1 1 761 . 20 1 1 A 63 63 SER CA C 63 55.900 56.947 -1.047 1 1 762 . 20 1 1 A 63 63 SER CB C 63 63.400 62.911 0.489 1 1 763 . 20 1 1 A 63 63 SER N N 63 117.300 119.036 -1.736 1 1 764 . 20 1 1 A 64 64 PRO HA H 64 4.030 4.313 -0.283 1 1 771 . 20 1 1 A 64 64 PRO CA C 64 65.100 65.633 -0.533 1 1 772 . 20 1 1 A 64 64 PRO CB C 64 31.600 31.802 -0.202 1 1 775 . 20 1 1 A 65 65 GLU H H 65 8.500 9.161 -0.661 1 1 776 . 20 1 1 A 65 65 GLU HA H 65 4.050 4.124 -0.074 1 1 781 . 20 1 1 A 65 65 GLU CA C 65 58.200 58.569 -0.369 1 1 782 . 20 1 1 A 65 65 GLU CB C 65 28.900 27.967 0.933 1 1 784 . 20 1 1 A 65 65 GLU N N 65 114.800 116.255 -1.455 1 1 785 . 20 1 1 A 66 66 GLU H H 66 7.860 7.916 -0.056 1 1 786 . 20 1 1 A 66 66 GLU HA H 66 4.220 4.394 -0.174 1 1 791 . 20 1 1 A 66 66 GLU CA C 66 55.800 56.628 -0.828 1 1 792 . 20 1 1 A 66 66 GLU CB C 66 31.100 30.182 0.918 1 1 794 . 20 1 1 A 66 66 GLU N N 66 118.200 118.049 0.151 1 1 795 . 20 1 1 A 67 67 VAL H H 67 7.030 7.406 -0.376 1 1 796 . 20 1 1 A 67 67 VAL HA H 67 3.600 4.186 -0.586 1 1 804 . 20 1 1 A 67 67 VAL CA C 67 63.100 62.609 0.491 1 1 805 . 20 1 1 A 67 67 VAL CB C 67 32.400 31.567 0.833 1 1 808 . 20 1 1 A 67 67 VAL N N 67 120.700 121.137 -0.437 1 1 809 . 20 1 1 A 68 68 GLN H H 68 10.280 8.779 1.501 1 1 810 . 20 1 1 A 68 68 GLN HA H 68 4.330 4.290 0.040 1 1 817 . 20 1 1 A 68 68 GLN CA C 68 55.500 57.563 -2.063 1 1 818 . 20 1 1 A 68 68 GLN CB C 68 30.600 29.203 1.397 1 1 820 . 20 1 1 A 68 68 GLN N N 68 127.700 126.670 1.030 1 1 822 . 20 1 1 A 69 69 ASP H H 69 8.860 7.724 1.136 1 1 823 . 20 1 1 A 69 69 ASP HA H 69 4.760 4.726 0.034 1 1 826 . 20 1 1 A 69 69 ASP CA C 69 52.100 51.951 0.149 1 1 827 . 20 1 1 A 69 69 ASP CB C 69 42.000 41.722 0.278 1 1 828 . 20 1 1 A 69 69 ASP N N 69 125.600 121.146 4.454 1 1 829 . 20 1 1 A 70 70 PRO HA H 70 4.170 4.350 -0.180 1 1 836 . 20 1 1 A 70 70 PRO CA C 70 64.600 64.579 0.021 1 1 837 . 20 1 1 A 70 70 PRO CB C 70 32.200 32.156 0.044 1 1 840 . 20 1 1 A 71 71 VAL H H 71 8.250 6.880 1.370 1 1 841 . 20 1 1 A 71 71 VAL HA H 71 3.740 3.774 -0.034 1 1 849 . 20 1 1 A 71 71 VAL CA C 71 65.400 65.399 0.001 1 1 850 . 20 1 1 A 71 71 VAL CB C 71 31.300 31.654 -0.354 1 1 853 . 20 1 1 A 71 71 VAL N N 71 120.900 116.604 4.296 1 1 854 . 20 1 1 A 72 72 VAL H H 72 7.490 8.086 -0.596 1 1 855 . 20 1 1 A 72 72 VAL HA H 72 3.660 3.514 0.146 1 1 863 . 20 1 1 A 72 72 VAL CA C 72 65.100 66.664 -1.564 1 1 864 . 20 1 1 A 72 72 VAL CB C 72 31.400 31.337 0.063 1 1 867 . 20 1 1 A 72 72 VAL N N 72 122.000 120.104 1.896 1 1 868 . 20 1 1 A 73 73 LYS H H 73 8.440 8.128 0.312 1 1 869 . 20 1 1 A 73 73 LYS HA H 73 3.730 3.923 -0.193 1 1 878 . 20 1 1 A 73 73 LYS CA C 73 59.200 59.177 0.023 1 1 879 . 20 1 1 A 73 73 LYS CB C 73 32.600 32.202 0.398 1 1 883 . 20 1 1 A 73 73 LYS N N 73 120.600 120.448 0.152 1 1 884 . 20 1 1 A 74 74 ALA H H 74 7.460 7.615 -0.155 1 1 885 . 20 1 1 A 74 74 ALA HA H 74 4.120 3.998 0.122 1 1 889 . 20 1 1 A 74 74 ALA CA C 74 53.900 54.948 -1.048 1 1 890 . 20 1 1 A 74 74 ALA CB C 74 17.900 18.107 -0.207 1 1 891 . 20 1 1 A 74 74 ALA N N 74 119.000 121.633 -2.633 1 1 892 . 20 1 1 A 75 75 LEU H H 75 7.600 8.114 -0.514 1 1 893 . 20 1 1 A 75 75 LEU HA H 75 4.130 4.068 0.062 1 1 903 . 20 1 1 A 75 75 LEU CA C 75 57.200 57.555 -0.355 1 1 904 . 20 1 1 A 75 75 LEU CB C 75 41.900 41.404 0.496 1 1 908 . 20 1 1 A 75 75 LEU N N 75 119.700 120.050 -0.350 1 1 909 . 20 1 1 A 76 76 VAL H H 76 8.120 7.638 0.482 1 1 910 . 20 1 1 A 76 76 VAL HA H 76 3.830 3.747 0.083 1 1 918 . 20 1 1 A 76 76 VAL CA C 76 64.200 65.994 -1.794 1 1 919 . 20 1 1 A 76 76 VAL CB C 76 31.600 31.936 -0.336 1 1 922 . 20 1 1 A 76 76 VAL N N 76 116.600 118.436 -1.836 1 1 923 . 20 1 1 A 77 77 GLN H H 77 7.950 8.465 -0.515 1 1 924 . 20 1 1 A 77 77 GLN HA H 77 4.140 4.328 -0.188 1 1 931 . 20 1 1 A 77 77 GLN CA C 77 57.400 58.019 -0.619 1 1 932 . 20 1 1 A 77 77 GLN CB C 77 28.500 28.867 -0.367 1 1 934 . 20 1 1 A 77 77 GLN N N 77 119.700 117.214 2.486 1 1 936 . 20 1 1 A 78 78 ARG H H 78 7.880 8.185 -0.305 1 1 937 . 20 1 1 A 78 78 ARG HA H 78 4.200 4.072 0.128 1 1 944 . 20 1 1 A 78 78 ARG CA C 78 57.200 58.844 -1.644 1 1 945 . 20 1 1 A 78 78 ARG CB C 78 30.100 30.225 -0.125 1 1 948 . 20 1 1 A 78 78 ARG N N 78 119.700 119.156 0.544 1 1 949 . 20 1 1 A 79 79 LEU H H 79 8.060 7.462 0.598 1 1 950 . 20 1 1 A 79 79 LEU HA H 79 4.210 4.183 0.027 1 1 960 . 20 1 1 A 79 79 LEU CA C 79 55.700 57.183 -1.483 1 1 961 . 20 1 1 A 79 79 LEU CB C 79 41.900 41.527 0.373 1 1 965 . 20 1 1 A 79 79 LEU N N 79 121.100 116.830 4.270 1 1 966 . 20 1 1 A 80 80 GLU H H 80 8.120 7.637 0.483 1 1 967 . 20 1 1 A 80 80 GLU HA H 80 4.160 4.503 -0.343 1 1 972 . 20 1 1 A 80 80 GLU CA C 80 56.700 58.127 -1.427 1 1 973 . 20 1 1 A 80 80 GLU CB C 80 29.900 30.625 -0.725 1 1 975 . 20 1 1 A 80 80 GLU N N 80 119.500 117.440 2.060 1 1 976 . 20 1 1 A 81 81 HIS H H 81 8.080 8.294 -0.214 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 0 0.000 1 2 1 1 1 "RMS(OBS, PRED)" CA 78 1.075 1 3 1 1 1 "RMS(OBS, PRED)" CB 75 1.090 1 4 1 1 1 "RMS(OBS, PRED)" H 75 0.504 1 5 1 1 1 "RMS(OBS, PRED)" HA 81 0.248 1 6 1 1 1 "RMS(OBS, PRED)" N 74 3.054 1 7 1 2 1 "RMS(OBS, PRED)" C 0 0.000 1 8 1 2 1 "RMS(OBS, PRED)" CA 78 1.101 1 9 1 2 1 "RMS(OBS, PRED)" CB 75 0.991 1 10 1 2 1 "RMS(OBS, PRED)" H 75 0.492 1 11 1 2 1 "RMS(OBS, PRED)" HA 81 0.220 1 12 1 2 1 "RMS(OBS, PRED)" N 74 2.630 1 13 1 3 1 "RMS(OBS, PRED)" C 0 0.000 1 14 1 3 1 "RMS(OBS, PRED)" CA 78 1.077 1 15 1 3 1 "RMS(OBS, PRED)" CB 75 1.105 1 16 1 3 1 "RMS(OBS, PRED)" H 75 0.487 1 17 1 3 1 "RMS(OBS, PRED)" HA 81 0.276 1 18 1 3 1 "RMS(OBS, PRED)" N 74 2.782 1 19 1 4 1 "RMS(OBS, PRED)" C 0 0.000 1 20 1 4 1 "RMS(OBS, PRED)" CA 78 1.149 1 21 1 4 1 "RMS(OBS, PRED)" CB 75 1.035 1 22 1 4 1 "RMS(OBS, PRED)" H 75 0.503 1 23 1 4 1 "RMS(OBS, PRED)" HA 81 0.244 1 24 1 4 1 "RMS(OBS, PRED)" N 74 2.886 1 25 1 5 1 "RMS(OBS, PRED)" C 0 0.000 1 26 1 5 1 "RMS(OBS, PRED)" CA 78 1.017 1 27 1 5 1 "RMS(OBS, PRED)" CB 75 0.995 1 28 1 5 1 "RMS(OBS, PRED)" H 75 0.469 1 29 1 5 1 "RMS(OBS, PRED)" HA 81 0.254 1 30 1 5 1 "RMS(OBS, PRED)" N 74 3.029 1 31 1 6 1 "RMS(OBS, PRED)" C 0 0.000 1 32 1 6 1 "RMS(OBS, PRED)" CA 78 1.071 1 33 1 6 1 "RMS(OBS, PRED)" CB 75 0.884 1 34 1 6 1 "RMS(OBS, PRED)" H 75 0.494 1 35 1 6 1 "RMS(OBS, PRED)" HA 81 0.245 1 36 1 6 1 "RMS(OBS, PRED)" N 74 2.804 1 37 1 7 1 "RMS(OBS, PRED)" C 0 0.000 1 38 1 7 1 "RMS(OBS, PRED)" CA 78 1.061 1 39 1 7 1 "RMS(OBS, PRED)" CB 75 1.167 1 40 1 7 1 "RMS(OBS, PRED)" H 75 0.484 1 41 1 7 1 "RMS(OBS, PRED)" HA 81 0.261 1 42 1 7 1 "RMS(OBS, PRED)" N 74 2.908 1 43 1 8 1 "RMS(OBS, PRED)" C 0 0.000 1 44 1 8 1 "RMS(OBS, PRED)" CA 78 1.034 1 45 1 8 1 "RMS(OBS, PRED)" CB 75 0.959 1 46 1 8 1 "RMS(OBS, PRED)" H 75 0.532 1 47 1 8 1 "RMS(OBS, PRED)" HA 81 0.227 1 48 1 8 1 "RMS(OBS, PRED)" N 74 2.910 1 49 1 9 1 "RMS(OBS, PRED)" C 0 0.000 1 50 1 9 1 "RMS(OBS, PRED)" CA 78 1.057 1 51 1 9 1 "RMS(OBS, PRED)" CB 75 1.021 1 52 1 9 1 "RMS(OBS, PRED)" H 75 0.469 1 53 1 9 1 "RMS(OBS, PRED)" HA 81 0.238 1 54 1 9 1 "RMS(OBS, PRED)" N 74 2.742 1 55 1 10 1 "RMS(OBS, PRED)" C 0 0.000 1 56 1 10 1 "RMS(OBS, PRED)" CA 78 1.067 1 57 1 10 1 "RMS(OBS, PRED)" CB 75 1.063 1 58 1 10 1 "RMS(OBS, PRED)" H 75 0.544 1 59 1 10 1 "RMS(OBS, PRED)" HA 81 0.254 1 60 1 10 1 "RMS(OBS, PRED)" N 74 2.882 1 61 1 11 1 "RMS(OBS, PRED)" C 0 0.000 1 62 1 11 1 "RMS(OBS, PRED)" CA 78 0.974 1 63 1 11 1 "RMS(OBS, PRED)" CB 75 1.001 1 64 1 11 1 "RMS(OBS, PRED)" H 75 0.492 1 65 1 11 1 "RMS(OBS, PRED)" HA 81 0.239 1 66 1 11 1 "RMS(OBS, PRED)" N 74 2.908 1 67 1 12 1 "RMS(OBS, PRED)" C 0 0.000 1 68 1 12 1 "RMS(OBS, PRED)" CA 78 0.989 1 69 1 12 1 "RMS(OBS, PRED)" CB 75 0.923 1 70 1 12 1 "RMS(OBS, PRED)" H 75 0.469 1 71 1 12 1 "RMS(OBS, PRED)" HA 81 0.245 1 72 1 12 1 "RMS(OBS, PRED)" N 74 2.595 1 73 1 13 1 "RMS(OBS, PRED)" C 0 0.000 1 74 1 13 1 "RMS(OBS, PRED)" CA 78 0.978 1 75 1 13 1 "RMS(OBS, PRED)" CB 75 1.082 1 76 1 13 1 "RMS(OBS, PRED)" H 75 0.491 1 77 1 13 1 "RMS(OBS, PRED)" HA 81 0.262 1 78 1 13 1 "RMS(OBS, PRED)" N 74 2.859 1 79 1 14 1 "RMS(OBS, PRED)" C 0 0.000 1 80 1 14 1 "RMS(OBS, PRED)" CA 78 1.118 1 81 1 14 1 "RMS(OBS, PRED)" CB 75 1.062 1 82 1 14 1 "RMS(OBS, PRED)" H 75 0.493 1 83 1 14 1 "RMS(OBS, PRED)" HA 81 0.267 1 84 1 14 1 "RMS(OBS, PRED)" N 74 2.720 1 85 1 15 1 "RMS(OBS, PRED)" C 0 0.000 1 86 1 15 1 "RMS(OBS, PRED)" CA 78 1.174 1 87 1 15 1 "RMS(OBS, PRED)" CB 75 0.985 1 88 1 15 1 "RMS(OBS, PRED)" H 75 0.516 1 89 1 15 1 "RMS(OBS, PRED)" HA 81 0.261 1 90 1 15 1 "RMS(OBS, PRED)" N 74 2.942 1 91 1 16 1 "RMS(OBS, PRED)" C 0 0.000 1 92 1 16 1 "RMS(OBS, PRED)" CA 78 0.955 1 93 1 16 1 "RMS(OBS, PRED)" CB 75 0.817 1 94 1 16 1 "RMS(OBS, PRED)" H 75 0.485 1 95 1 16 1 "RMS(OBS, PRED)" HA 81 0.237 1 96 1 16 1 "RMS(OBS, PRED)" N 74 2.952 1 97 1 17 1 "RMS(OBS, PRED)" C 0 0.000 1 98 1 17 1 "RMS(OBS, PRED)" CA 78 1.021 1 99 1 17 1 "RMS(OBS, PRED)" CB 75 1.105 1 100 1 17 1 "RMS(OBS, PRED)" H 75 0.492 1 101 1 17 1 "RMS(OBS, PRED)" HA 81 0.275 1 102 1 17 1 "RMS(OBS, PRED)" N 74 2.763 1 103 1 18 1 "RMS(OBS, PRED)" C 0 0.000 1 104 1 18 1 "RMS(OBS, PRED)" CA 78 1.062 1 105 1 18 1 "RMS(OBS, PRED)" CB 75 1.107 1 106 1 18 1 "RMS(OBS, PRED)" H 75 0.483 1 107 1 18 1 "RMS(OBS, PRED)" HA 81 0.257 1 108 1 18 1 "RMS(OBS, PRED)" N 74 2.829 1 109 1 19 1 "RMS(OBS, PRED)" C 0 0.000 1 110 1 19 1 "RMS(OBS, PRED)" CA 78 1.093 1 111 1 19 1 "RMS(OBS, PRED)" CB 75 1.098 1 112 1 19 1 "RMS(OBS, PRED)" H 75 0.486 1 113 1 19 1 "RMS(OBS, PRED)" HA 81 0.277 1 114 1 19 1 "RMS(OBS, PRED)" N 74 2.837 1 115 1 20 1 "RMS(OBS, PRED)" C 0 0.000 1 116 1 20 1 "RMS(OBS, PRED)" CA 78 1.079 1 117 1 20 1 "RMS(OBS, PRED)" CB 75 1.078 1 118 1 20 1 "RMS(OBS, PRED)" H 75 0.506 1 119 1 20 1 "RMS(OBS, PRED)" HA 81 0.259 1 120 1 20 1 "RMS(OBS, PRED)" N 74 2.777 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 1 . 1 1 A 3 3 MET H H 3 8.510 8.617 -0.106 2 1 2 . 1 1 A 3 3 MET HA H 3 4.470 4.815 -0.345 2 1 7 . 1 1 A 3 3 MET CA C 3 55.200 54.862 0.338 2 1 8 . 1 1 A 3 3 MET CB C 3 33.400 34.188 -0.788 2 1 10 . 1 1 A 3 3 MET N N 3 122.300 123.492 -1.192 2 1 11 . 1 1 A 4 4 LYS H H 4 8.510 8.443 0.067 2 1 12 . 1 1 A 4 4 LYS HA H 4 4.330 4.574 -0.244 2 1 21 . 1 1 A 4 4 LYS CA C 4 56.000 55.795 0.205 2 1 22 . 1 1 A 4 4 LYS CB C 4 32.800 33.739 -0.939 2 1 26 . 1 1 A 4 4 LYS N N 4 123.000 125.253 -2.253 2 1 27 . 1 1 A 5 5 THR H H 5 7.980 8.549 -0.569 2 1 28 . 1 1 A 5 5 THR HA H 5 4.170 4.489 -0.319 2 1 33 . 1 1 A 5 5 THR CA C 5 62.100 62.457 -0.357 2 1 34 . 1 1 A 5 5 THR CB C 5 69.300 69.615 -0.315 2 1 36 . 1 1 A 5 5 THR N N 5 115.200 119.850 -4.650 2 1 37 . 1 1 A 6 6 LYS H H 6 8.280 8.583 -0.303 2 1 38 . 1 1 A 6 6 LYS HA H 6 4.380 4.576 -0.196 2 1 47 . 1 1 A 6 6 LYS CA C 6 55.200 55.083 0.117 2 1 48 . 1 1 A 6 6 LYS CB C 6 35.800 34.114 1.686 2 1 52 . 1 1 A 6 6 LYS N N 6 124.200 127.055 -2.855 2 1 53 . 1 1 A 7 7 ILE H H 7 8.280 8.277 0.003 2 1 54 . 1 1 A 7 7 ILE HA H 7 4.490 4.739 -0.249 2 1 64 . 1 1 A 7 7 ILE CA C 7 59.700 60.038 -0.339 2 1 65 . 1 1 A 7 7 ILE CB C 7 38.500 38.800 -0.300 2 1 69 . 1 1 A 7 7 ILE N N 7 120.100 122.538 -2.438 2 1 70 . 1 1 A 8 8 PHE H H 8 8.940 9.433 -0.493 2 1 71 . 1 1 A 8 8 PHE HA H 8 5.280 5.375 -0.095 2 1 79 . 1 1 A 8 8 PHE CA C 8 55.800 56.425 -0.625 2 1 80 . 1 1 A 8 8 PHE CB C 8 42.600 41.193 1.407 2 1 84 . 1 1 A 8 8 PHE N N 8 122.300 126.361 -4.061 2 1 85 . 1 1 A 9 9 ARG H H 9 9.590 9.009 0.581 2 1 86 . 1 1 A 9 9 ARG HA H 9 5.080 4.695 0.385 2 1 93 . 1 1 A 9 9 ARG CA C 9 54.900 55.682 -0.782 2 1 94 . 1 1 A 9 9 ARG CB C 9 32.700 30.591 2.109 2 1 97 . 1 1 A 9 9 ARG N N 9 122.700 124.794 -2.094 2 1 98 . 1 1 A 10 10 VAL H H 10 9.660 8.983 0.677 2 1 99 . 1 1 A 10 10 VAL HA H 10 5.010 4.595 0.415 2 1 107 . 1 1 A 10 10 VAL CA C 10 60.000 61.974 -1.974 2 1 108 . 1 1 A 10 10 VAL CB C 10 34.100 32.502 1.598 2 1 111 . 1 1 A 10 10 VAL N N 10 129.100 126.851 2.249 2 1 112 . 1 1 A 11 11 LYS H H 11 8.930 9.059 -0.129 2 1 113 . 1 1 A 11 11 LYS HA H 11 5.040 5.095 -0.055 2 1 122 . 1 1 A 11 11 LYS CA C 11 53.600 54.616 -1.016 2 1 123 . 1 1 A 11 11 LYS CB C 11 36.300 34.953 1.347 2 1 127 . 1 1 A 11 11 LYS N N 11 124.500 127.897 -3.397 2 1 128 . 1 1 A 12 12 GLY H H 12 7.130 7.633 -0.503 2 1 129 . 1 1 A 12 12 GLY HA2 H 12 3.820 3.893 -0.073 2 1 130 . 1 1 A 12 12 GLY HA3 H 12 4.270 4.116 0.154 2 1 131 . 1 1 A 12 12 GLY CA C 12 45.900 45.385 0.515 2 1 132 . 1 1 A 12 12 GLY N N 12 108.500 112.127 -3.627 2 1 133 . 1 1 A 13 13 LYS H H 13 9.070 8.722 0.348 2 1 134 . 1 1 A 13 13 LYS HA H 13 5.520 5.360 0.160 2 1 143 . 1 1 A 13 13 LYS CA C 13 54.300 54.752 -0.452 2 1 144 . 1 1 A 13 13 LYS CB C 13 38.300 36.413 1.887 2 1 148 . 1 1 A 13 13 LYS N N 13 121.300 120.623 0.678 2 1 149 . 1 1 A 14 14 PHE H H 14 9.370 8.980 0.390 2 1 150 . 1 1 A 14 14 PHE HA H 14 5.610 5.686 -0.076 2 1 158 . 1 1 A 14 14 PHE CA C 14 54.600 55.139 -0.539 2 1 159 . 1 1 A 14 14 PHE CB C 14 42.000 42.073 -0.073 2 1 163 . 1 1 A 14 14 PHE N N 14 118.100 119.505 -1.405 2 1 164 . 1 1 A 15 15 LEU H H 15 8.110 8.946 -0.836 2 1 165 . 1 1 A 15 15 LEU HA H 15 4.540 4.727 -0.187 2 1 175 . 1 1 A 15 15 LEU CA C 15 54.400 54.444 -0.044 2 1 176 . 1 1 A 15 15 LEU CB C 15 43.200 42.727 0.473 2 1 180 . 1 1 A 15 15 LEU N N 15 123.800 124.265 -0.465 2 1 181 . 1 1 A 16 16 MET H H 16 8.440 8.953 -0.513 2 1 182 . 1 1 A 16 16 MET HA H 16 4.640 4.961 -0.321 2 1 190 . 1 1 A 16 16 MET CA C 16 53.800 54.013 -0.213 2 1 191 . 1 1 A 16 16 MET CB C 16 33.300 34.919 -1.619 2 1 194 . 1 1 A 16 16 MET N N 16 126.800 126.638 0.162 2 1 195 . 1 1 A 17 17 GLY H H 17 8.840 9.201 -0.361 2 1 196 . 1 1 A 17 17 GLY HA2 H 17 4.040 3.875 0.165 2 1 197 . 1 1 A 17 17 GLY HA3 H 17 3.640 3.879 -0.239 2 1 198 . 1 1 A 17 17 GLY CA C 17 47.200 46.646 0.554 2 1 199 . 1 1 A 17 17 GLY N N 17 116.800 114.044 2.756 2 1 200 . 1 1 A 18 18 ASP H H 18 8.590 8.537 0.053 2 1 201 . 1 1 A 18 18 ASP HA H 18 4.570 4.230 0.340 2 1 204 . 1 1 A 18 18 ASP CA C 18 53.600 55.702 -2.102 2 1 205 . 1 1 A 18 18 ASP CB C 18 40.800 39.638 1.162 2 1 206 . 1 1 A 18 18 ASP N N 18 124.100 113.327 10.773 2 1 207 . 1 1 A 19 19 LYS H H 19 7.700 7.470 0.230 2 1 208 . 1 1 A 19 19 LYS HA H 19 4.520 4.740 -0.220 2 1 217 . 1 1 A 19 19 LYS CA C 19 54.600 54.582 0.018 2 1 218 . 1 1 A 19 19 LYS CB C 19 34.800 35.209 -0.409 2 1 222 . 1 1 A 19 19 LYS N N 19 119.900 118.479 1.421 2 1 223 . 1 1 A 20 20 LEU H H 20 8.490 8.892 -0.402 2 1 224 . 1 1 A 20 20 LEU HA H 20 4.520 4.722 -0.202 2 1 234 . 1 1 A 20 20 LEU CA C 20 54.300 54.092 0.208 2 1 235 . 1 1 A 20 20 LEU CB C 20 42.300 41.847 0.453 2 1 239 . 1 1 A 20 20 LEU N N 20 125.400 124.360 1.040 2 1 240 . 1 1 A 21 21 GLN H H 21 9.000 8.274 0.726 2 1 241 . 1 1 A 21 21 GLN HA H 21 4.870 4.641 0.229 2 1 248 . 1 1 A 21 21 GLN CA C 21 51.300 52.059 -0.759 2 1 249 . 1 1 A 21 21 GLN CB C 21 30.600 29.013 1.587 2 1 251 . 1 1 A 21 21 GLN N N 21 125.900 124.001 1.899 2 1 253 . 1 1 A 22 22 PRO HA H 22 5.160 5.248 -0.088 2 1 260 . 1 1 A 22 22 PRO CA C 22 61.900 62.721 -0.821 2 1 261 . 1 1 A 22 22 PRO CB C 22 32.600 32.462 0.138 2 1 264 . 1 1 A 23 23 PHE H H 23 8.310 8.910 -0.600 2 1 265 . 1 1 A 23 23 PHE HA H 23 5.200 5.415 -0.215 2 1 273 . 1 1 A 23 23 PHE CA C 23 56.900 55.641 1.259 2 1 274 . 1 1 A 23 23 PHE CB C 23 42.900 42.484 0.416 2 1 278 . 1 1 A 23 23 PHE N N 23 116.600 118.759 -2.159 2 1 279 . 1 1 A 24 24 THR H H 24 8.470 9.031 -0.561 2 1 280 . 1 1 A 24 24 THR HA H 24 5.150 5.131 0.019 2 1 285 . 1 1 A 24 24 THR CA C 24 61.700 61.593 0.108 2 1 286 . 1 1 A 24 24 THR CB C 24 71.200 70.353 0.847 2 1 288 . 1 1 A 24 24 THR N N 24 117.200 115.200 2.000 2 1 289 . 1 1 A 25 25 LYS H H 25 9.660 9.352 0.308 2 1 290 . 1 1 A 25 25 LYS HA H 25 4.920 4.947 -0.027 2 1 299 . 1 1 A 25 25 LYS CA C 25 53.800 55.141 -1.341 2 1 300 . 1 1 A 25 25 LYS CB C 25 36.900 34.322 2.578 2 1 304 . 1 1 A 25 25 LYS N N 25 127.300 126.622 0.678 2 1 305 . 1 1 A 26 26 GLU H H 26 8.830 8.912 -0.082 2 1 306 . 1 1 A 26 26 GLU HA H 26 5.550 5.002 0.548 2 1 311 . 1 1 A 26 26 GLU CA C 26 54.200 55.784 -1.584 2 1 312 . 1 1 A 26 26 GLU CB C 26 31.600 30.713 0.887 2 1 314 . 1 1 A 26 26 GLU N N 26 124.200 124.089 0.111 2 1 315 . 1 1 A 27 27 LEU H H 27 9.080 8.807 0.273 2 1 316 . 1 1 A 27 27 LEU HA H 27 4.670 5.052 -0.382 2 1 326 . 1 1 A 27 27 LEU CA C 27 54.500 53.299 1.201 2 1 327 . 1 1 A 27 27 LEU CB C 27 45.100 45.812 -0.712 2 1 331 . 1 1 A 27 27 LEU N N 27 119.900 120.846 -0.946 2 1 332 . 1 1 A 28 28 ASN H H 28 8.580 8.874 -0.294 2 1 333 . 1 1 A 28 28 ASN HA H 28 5.590 5.649 -0.059 2 1 338 . 1 1 A 28 28 ASN CA C 28 51.800 51.998 -0.198 2 1 339 . 1 1 A 28 28 ASN CB C 28 39.800 40.169 -0.369 2 1 340 . 1 1 A 28 28 ASN N N 28 118.300 117.995 0.305 2 1 342 . 1 1 A 29 29 ALA H H 29 8.860 8.969 -0.109 2 1 343 . 1 1 A 29 29 ALA HA H 29 4.540 4.782 -0.242 2 1 347 . 1 1 A 29 29 ALA CA C 29 51.700 51.404 0.296 2 1 348 . 1 1 A 29 29 ALA CB C 29 21.700 22.770 -1.070 2 1 349 . 1 1 A 29 29 ALA N N 29 123.700 121.984 1.716 2 1 350 . 1 1 A 30 30 ILE H H 30 8.790 8.488 0.302 2 1 351 . 1 1 A 30 30 ILE HA H 30 4.220 4.154 0.066 2 1 361 . 1 1 A 30 30 ILE CA C 30 62.700 62.993 -0.293 2 1 362 . 1 1 A 30 30 ILE CB C 30 38.200 38.519 -0.319 2 1 366 . 1 1 A 30 30 ILE N N 30 118.700 119.546 -0.846 2 1 367 . 1 1 A 31 31 ARG H H 31 7.570 7.666 -0.096 2 1 368 . 1 1 A 31 31 ARG HA H 31 4.710 4.585 0.125 2 1 375 . 1 1 A 31 31 ARG CA C 31 54.000 54.463 -0.463 2 1 376 . 1 1 A 31 31 ARG CB C 31 32.700 31.983 0.717 2 1 379 . 1 1 A 31 31 ARG N N 31 114.200 117.362 -3.162 2 1 380 . 1 1 A 32 32 GLU H H 32 9.230 8.899 0.331 2 1 381 . 1 1 A 32 32 GLU HA H 32 2.910 3.458 -0.548 2 1 386 . 1 1 A 32 32 GLU CA C 32 59.600 59.203 0.397 2 1 387 . 1 1 A 32 32 GLU CB C 32 29.200 29.080 0.120 2 1 389 . 1 1 A 32 32 GLU N N 32 123.600 119.992 3.608 2 1 390 . 1 1 A 33 33 GLU H H 33 9.420 8.437 0.983 2 1 391 . 1 1 A 33 33 GLU HA H 33 4.040 4.025 0.015 2 1 396 . 1 1 A 33 33 GLU CA C 33 59.600 59.419 0.181 2 1 397 . 1 1 A 33 33 GLU CB C 33 28.800 29.228 -0.428 2 1 399 . 1 1 A 33 33 GLU N N 33 115.500 120.435 -4.935 2 1 400 . 1 1 A 34 34 GLU H H 34 7.410 7.784 -0.374 2 1 401 . 1 1 A 34 34 GLU HA H 34 4.200 4.071 0.129 2 1 406 . 1 1 A 34 34 GLU CA C 34 57.200 59.007 -1.807 2 1 407 . 1 1 A 34 34 GLU CB C 34 30.700 29.668 1.032 2 1 409 . 1 1 A 34 34 GLU N N 34 116.100 120.013 -3.913 2 1 410 . 1 1 A 35 35 ILE H H 35 7.600 7.499 0.101 2 1 411 . 1 1 A 35 35 ILE HA H 35 3.300 3.564 -0.264 2 1 421 . 1 1 A 35 35 ILE CA C 35 63.900 65.351 -1.451 2 1 422 . 1 1 A 35 35 ILE CB C 35 37.300 37.677 -0.377 2 1 426 . 1 1 A 35 35 ILE N N 35 116.400 120.394 -3.994 2 1 427 . 1 1 A 36 36 TYR H H 36 6.790 7.656 -0.866 2 1 428 . 1 1 A 36 36 TYR HA H 36 3.350 3.865 -0.515 2 1 435 . 1 1 A 36 36 TYR CA C 36 62.200 60.723 1.477 2 1 436 . 1 1 A 36 36 TYR CB C 36 37.000 38.144 -1.144 2 1 439 . 1 1 A 36 36 TYR N N 36 115.800 119.940 -4.140 2 1 440 . 1 1 A 37 37 GLU H H 37 8.290 8.259 0.031 2 1 441 . 1 1 A 37 37 GLU HA H 37 4.120 3.964 0.156 2 1 446 . 1 1 A 37 37 GLU CA C 37 59.100 60.007 -0.907 2 1 447 . 1 1 A 37 37 GLU CB C 37 28.800 29.303 -0.503 2 1 449 . 1 1 A 37 37 GLU N N 37 115.600 118.841 -3.241 2 1 450 . 1 1 A 38 38 ARG H H 38 7.510 7.805 -0.295 2 1 451 . 1 1 A 38 38 ARG HA H 38 4.070 4.089 -0.019 2 1 458 . 1 1 A 38 38 ARG CA C 38 58.500 58.922 -0.422 2 1 459 . 1 1 A 38 38 ARG CB C 38 29.600 29.982 -0.382 2 1 462 . 1 1 A 38 38 ARG N N 38 118.100 119.676 -1.576 2 1 463 . 1 1 A 39 39 LEU H H 39 8.150 8.174 -0.024 2 1 464 . 1 1 A 39 39 LEU HA H 39 3.850 4.024 -0.174 2 1 474 . 1 1 A 39 39 LEU CA C 39 57.400 57.953 -0.553 2 1 475 . 1 1 A 39 39 LEU CB C 39 41.100 42.014 -0.914 2 1 479 . 1 1 A 39 39 LEU N N 39 120.800 118.973 1.827 2 1 480 . 1 1 A 40 40 TYR H H 40 8.730 8.134 0.596 2 1 481 . 1 1 A 40 40 TYR HA H 40 4.480 4.449 0.031 2 1 488 . 1 1 A 40 40 TYR CA C 40 59.700 60.495 -0.795 2 1 489 . 1 1 A 40 40 TYR CB C 40 36.400 37.564 -1.164 2 1 492 . 1 1 A 40 40 TYR N N 40 117.900 118.784 -0.884 2 1 493 . 1 1 A 41 41 SER H H 41 8.350 8.144 0.206 2 1 494 . 1 1 A 41 41 SER HA H 41 4.340 4.202 0.138 2 1 497 . 1 1 A 41 41 SER CA C 41 61.400 61.641 -0.241 2 1 498 . 1 1 A 41 41 SER CB C 41 62.600 62.894 -0.294 2 1 499 . 1 1 A 41 41 SER N N 41 115.500 116.234 -0.734 2 1 500 . 1 1 A 42 42 GLU H H 42 7.860 8.104 -0.244 2 1 501 . 1 1 A 42 42 GLU HA H 42 4.070 3.925 0.145 2 1 506 . 1 1 A 42 42 GLU CA C 42 59.200 59.387 -0.187 2 1 507 . 1 1 A 42 42 GLU CB C 42 28.900 29.249 -0.349 2 1 509 . 1 1 A 42 42 GLU N N 42 123.300 121.174 2.126 2 1 510 . 1 1 A 43 43 PHE H H 43 8.440 8.631 -0.191 2 1 511 . 1 1 A 43 43 PHE HA H 43 4.150 4.344 -0.194 2 1 519 . 1 1 A 43 43 PHE CA C 43 61.700 58.749 2.951 2 1 520 . 1 1 A 43 43 PHE CB C 43 37.700 37.443 0.257 2 1 524 . 1 1 A 43 43 PHE N N 43 117.200 119.021 -1.821 2 1 525 . 1 1 A 44 44 GLY H H 44 8.360 8.420 -0.060 2 1 526 . 1 1 A 44 44 GLY HA2 H 44 3.930 3.899 0.031 2 1 527 . 1 1 A 44 44 GLY HA3 H 44 3.930 3.906 0.024 2 1 528 . 1 1 A 44 44 GLY CA C 44 47.100 47.273 -0.173 2 1 529 . 1 1 A 44 44 GLY N N 44 107.400 108.031 -0.631 2 1 530 . 1 1 A 45 45 SER H H 45 8.150 8.094 0.056 2 1 531 . 1 1 A 45 45 SER HA H 45 4.300 4.266 0.035 2 1 534 . 1 1 A 45 45 SER CA C 45 60.400 61.311 -0.911 2 1 535 . 1 1 A 45 45 SER CB C 45 63.000 63.498 -0.498 2 1 536 . 1 1 A 45 45 SER N N 45 116.100 117.820 -1.720 2 1 537 . 1 1 A 46 46 LYS H H 46 8.330 8.149 0.181 2 1 538 . 1 1 A 46 46 LYS HA H 46 4.090 4.068 0.022 2 1 547 . 1 1 A 46 46 LYS CA C 46 57.800 58.289 -0.489 2 1 548 . 1 1 A 46 46 LYS CB C 46 32.400 31.972 0.428 2 1 552 . 1 1 A 46 46 LYS N N 46 119.300 119.133 0.167 2 1 553 . 1 1 A 47 47 HIS H H 47 7.020 7.483 -0.463 2 1 554 . 1 1 A 47 47 HIS HA H 47 4.870 4.627 0.243 2 1 558 . 1 1 A 47 47 HIS CA C 47 55.000 56.066 -1.066 2 1 559 . 1 1 A 47 47 HIS CB C 47 31.400 30.842 0.558 2 1 561 . 1 1 A 47 47 HIS N N 47 112.700 117.160 -4.460 2 1 562 . 1 1 A 48 48 ARG H H 48 7.470 7.878 -0.408 2 1 563 . 1 1 A 48 48 ARG HA H 48 4.220 4.159 0.061 2 1 570 . 1 1 A 48 48 ARG CA C 48 56.800 57.288 -0.488 2 1 571 . 1 1 A 48 48 ARG CB C 48 26.600 27.080 -0.480 2 1 574 . 1 1 A 48 48 ARG N N 48 115.600 116.433 -0.833 2 1 575 . 1 1 A 49 49 VAL H H 49 7.620 8.015 -0.395 2 1 576 . 1 1 A 49 49 VAL HA H 49 4.630 4.270 0.360 2 1 584 . 1 1 A 49 49 VAL CA C 49 58.500 59.514 -1.014 2 1 585 . 1 1 A 49 49 VAL CB C 49 33.800 32.817 0.983 2 1 588 . 1 1 A 49 49 VAL N N 49 119.500 119.994 -0.494 2 1 589 . 1 1 A 50 50 PRO HA H 50 4.530 4.646 -0.116 2 1 596 . 1 1 A 50 50 PRO CA C 50 61.700 62.587 -0.887 2 1 597 . 1 1 A 50 50 PRO CB C 50 32.300 32.546 -0.246 2 1 600 . 1 1 A 51 51 ARG H H 51 8.200 8.429 -0.229 2 1 601 . 1 1 A 51 51 ARG HA H 51 3.750 3.676 0.074 2 1 608 . 1 1 A 51 51 ARG CA C 51 59.100 58.510 0.590 2 1 609 . 1 1 A 51 51 ARG CB C 51 29.200 29.187 0.013 2 1 612 . 1 1 A 51 51 ARG N N 51 120.200 123.041 -2.841 2 1 613 . 1 1 A 52 52 SER H H 52 7.840 7.946 -0.106 2 1 614 . 1 1 A 52 52 SER HA H 52 4.170 4.199 -0.029 2 1 617 . 1 1 A 52 52 SER CA C 52 59.400 60.754 -1.354 2 1 618 . 1 1 A 52 52 SER CB C 52 62.200 62.872 -0.672 2 1 619 . 1 1 A 52 52 SER N N 52 110.900 115.176 -4.276 2 1 620 . 1 1 A 53 53 LYS H H 53 7.930 7.668 0.262 2 1 621 . 1 1 A 53 53 LYS HA H 53 4.470 4.378 0.092 2 1 630 . 1 1 A 53 53 LYS CA C 53 55.100 56.218 -1.118 2 1 631 . 1 1 A 53 53 LYS CB C 53 32.500 33.212 -0.712 2 1 635 . 1 1 A 53 53 LYS N N 53 120.400 117.713 2.687 2 1 636 . 1 1 A 54 54 VAL H H 54 7.460 7.409 0.051 2 1 637 . 1 1 A 54 54 VAL HA H 54 4.150 4.277 -0.127 2 1 645 . 1 1 A 54 54 VAL CA C 54 62.300 61.908 0.392 2 1 646 . 1 1 A 54 54 VAL CB C 54 33.100 32.668 0.432 2 1 649 . 1 1 A 54 54 VAL N N 54 120.300 120.237 0.063 2 1 650 . 1 1 A 55 55 LYS H H 55 9.260 9.201 0.059 2 1 651 . 1 1 A 55 55 LYS HA H 55 4.760 5.061 -0.300 2 1 660 . 1 1 A 55 55 LYS CA C 55 54.000 54.881 -0.881 2 1 661 . 1 1 A 55 55 LYS CB C 55 33.600 35.255 -1.655 2 1 665 . 1 1 A 55 55 LYS N N 55 128.300 128.366 -0.066 2 1 666 . 1 1 A 56 56 ILE H H 56 8.910 9.021 -0.111 2 1 667 . 1 1 A 56 56 ILE HA H 56 3.840 4.309 -0.469 2 1 677 . 1 1 A 56 56 ILE CA C 56 63.100 60.912 2.188 2 1 678 . 1 1 A 56 56 ILE CB C 56 37.900 38.354 -0.454 2 1 682 . 1 1 A 56 56 ILE N N 56 127.100 127.699 -0.599 2 1 683 . 1 1 A 57 57 GLU H H 57 9.080 8.933 0.147 2 1 684 . 1 1 A 57 57 GLU HA H 57 4.480 4.548 -0.068 2 1 689 . 1 1 A 57 57 GLU CA C 57 57.100 57.777 -0.677 2 1 690 . 1 1 A 57 57 GLU CB C 57 31.600 31.231 0.369 2 1 692 . 1 1 A 57 57 GLU N N 57 126.800 126.800 0.000 2 1 693 . 1 1 A 58 58 GLU H H 58 8.090 8.027 0.063 2 1 694 . 1 1 A 58 58 GLU HA H 58 4.650 4.872 -0.222 2 1 699 . 1 1 A 58 58 GLU CA C 58 55.900 55.434 0.466 2 1 700 . 1 1 A 58 58 GLU CB C 58 33.700 33.216 0.484 2 1 702 . 1 1 A 58 58 GLU N N 58 118.200 117.656 0.544 2 1 703 . 1 1 A 59 59 ILE H H 59 8.530 8.901 -0.371 2 1 704 . 1 1 A 59 59 ILE HA H 59 4.670 4.852 -0.182 2 1 714 . 1 1 A 59 59 ILE CA C 59 61.100 60.491 0.609 2 1 715 . 1 1 A 59 59 ILE CB C 59 41.000 40.393 0.607 2 1 719 . 1 1 A 59 59 ILE N N 59 122.900 125.730 -2.830 2 1 720 . 1 1 A 60 60 GLU H H 60 8.900 9.052 -0.152 2 1 721 . 1 1 A 60 60 GLU HA H 60 4.850 4.967 -0.117 2 1 726 . 1 1 A 60 60 GLU CA C 60 54.100 55.041 -0.941 2 1 727 . 1 1 A 60 60 GLU CB C 60 33.500 32.193 1.307 2 1 729 . 1 1 A 60 60 GLU N N 60 126.500 127.880 -1.380 2 1 730 . 1 1 A 61 61 GLU H H 61 8.970 8.847 0.123 2 1 731 . 1 1 A 61 61 GLU HA H 61 4.460 4.794 -0.334 2 1 736 . 1 1 A 61 61 GLU CA C 61 56.000 55.376 0.624 2 1 737 . 1 1 A 61 61 GLU CB C 61 29.300 31.493 -2.193 2 1 739 . 1 1 A 61 61 GLU N N 61 127.000 125.190 1.810 2 1 740 . 1 1 A 62 62 ILE H H 62 8.450 8.956 -0.506 2 1 741 . 1 1 A 62 62 ILE HA H 62 4.680 4.985 -0.305 2 1 751 . 1 1 A 62 62 ILE CA C 62 59.000 58.833 0.167 2 1 752 . 1 1 A 62 62 ILE CB C 62 40.700 41.679 -0.979 2 1 756 . 1 1 A 62 62 ILE N N 62 121.200 121.894 -0.694 2 1 757 . 1 1 A 63 63 SER H H 63 8.450 8.670 -0.220 2 1 758 . 1 1 A 63 63 SER HA H 63 4.790 4.674 0.116 2 1 761 . 1 1 A 63 63 SER CA C 63 55.900 56.925 -1.025 2 1 762 . 1 1 A 63 63 SER CB C 63 63.400 63.031 0.369 2 1 763 . 1 1 A 63 63 SER N N 63 117.300 118.784 -1.484 2 1 764 . 1 1 A 64 64 PRO HA H 64 4.030 4.317 -0.287 2 1 771 . 1 1 A 64 64 PRO CA C 64 65.100 65.378 -0.278 2 1 772 . 1 1 A 64 64 PRO CB C 64 31.600 31.780 -0.180 2 1 775 . 1 1 A 65 65 GLU H H 65 8.500 8.993 -0.493 2 1 776 . 1 1 A 65 65 GLU HA H 65 4.050 4.151 -0.101 2 1 781 . 1 1 A 65 65 GLU CA C 65 58.200 57.964 0.236 2 1 782 . 1 1 A 65 65 GLU CB C 65 28.900 28.678 0.222 2 1 784 . 1 1 A 65 65 GLU N N 65 114.800 115.944 -1.144 2 1 785 . 1 1 A 66 66 GLU H H 66 7.860 7.784 0.076 2 1 786 . 1 1 A 66 66 GLU HA H 66 4.220 4.385 -0.165 2 1 791 . 1 1 A 66 66 GLU CA C 66 55.800 56.480 -0.680 2 1 792 . 1 1 A 66 66 GLU CB C 66 31.100 30.286 0.814 2 1 794 . 1 1 A 66 66 GLU N N 66 118.200 118.028 0.172 2 1 795 . 1 1 A 67 67 VAL H H 67 7.030 7.358 -0.328 2 1 796 . 1 1 A 67 67 VAL HA H 67 3.600 4.040 -0.440 2 1 804 . 1 1 A 67 67 VAL CA C 67 63.100 63.380 -0.280 2 1 805 . 1 1 A 67 67 VAL CB C 67 32.400 32.075 0.325 2 1 808 . 1 1 A 67 67 VAL N N 67 120.700 121.074 -0.374 2 1 809 . 1 1 A 68 68 GLN H H 68 10.280 8.817 1.463 2 1 810 . 1 1 A 68 68 GLN HA H 68 4.330 4.313 0.017 2 1 817 . 1 1 A 68 68 GLN CA C 68 55.500 57.294 -1.794 2 1 818 . 1 1 A 68 68 GLN CB C 68 30.600 29.354 1.246 2 1 820 . 1 1 A 68 68 GLN N N 68 127.700 126.059 1.641 2 1 822 . 1 1 A 69 69 ASP H H 69 8.860 7.773 1.087 2 1 823 . 1 1 A 69 69 ASP HA H 69 4.760 4.775 -0.015 2 1 826 . 1 1 A 69 69 ASP CA C 69 52.100 51.792 0.308 2 1 827 . 1 1 A 69 69 ASP CB C 69 42.000 41.914 0.086 2 1 828 . 1 1 A 69 69 ASP N N 69 125.600 120.244 5.356 2 1 829 . 1 1 A 70 70 PRO HA H 70 4.170 4.362 -0.192 2 1 836 . 1 1 A 70 70 PRO CA C 70 64.600 64.738 -0.138 2 1 837 . 1 1 A 70 70 PRO CB C 70 32.200 32.093 0.107 2 1 840 . 1 1 A 71 71 VAL H H 71 8.250 6.956 1.294 2 1 841 . 1 1 A 71 71 VAL HA H 71 3.740 3.756 -0.016 2 1 849 . 1 1 A 71 71 VAL CA C 71 65.400 65.585 -0.185 2 1 850 . 1 1 A 71 71 VAL CB C 71 31.300 31.707 -0.407 2 1 853 . 1 1 A 71 71 VAL N N 71 120.900 116.498 4.402 2 1 854 . 1 1 A 72 72 VAL H H 72 7.490 8.105 -0.615 2 1 855 . 1 1 A 72 72 VAL HA H 72 3.660 3.515 0.145 2 1 863 . 1 1 A 72 72 VAL CA C 72 65.100 66.739 -1.639 2 1 864 . 1 1 A 72 72 VAL CB C 72 31.400 31.409 -0.009 2 1 867 . 1 1 A 72 72 VAL N N 72 122.000 120.003 1.997 2 1 868 . 1 1 A 73 73 LYS H H 73 8.440 7.972 0.468 2 1 869 . 1 1 A 73 73 LYS HA H 73 3.730 3.906 -0.176 2 1 878 . 1 1 A 73 73 LYS CA C 73 59.200 59.262 -0.062 2 1 879 . 1 1 A 73 73 LYS CB C 73 32.600 32.326 0.274 2 1 883 . 1 1 A 73 73 LYS N N 73 120.600 120.213 0.387 2 1 884 . 1 1 A 74 74 ALA H H 74 7.460 7.803 -0.343 2 1 885 . 1 1 A 74 74 ALA HA H 74 4.120 4.095 0.025 2 1 889 . 1 1 A 74 74 ALA CA C 74 53.900 54.914 -1.014 2 1 890 . 1 1 A 74 74 ALA CB C 74 17.900 18.334 -0.434 2 1 891 . 1 1 A 74 74 ALA N N 74 119.000 120.927 -1.927 2 1 892 . 1 1 A 75 75 LEU H H 75 7.600 8.054 -0.454 2 1 893 . 1 1 A 75 75 LEU HA H 75 4.130 4.077 0.053 2 1 903 . 1 1 A 75 75 LEU CA C 75 57.200 57.656 -0.456 2 1 904 . 1 1 A 75 75 LEU CB C 75 41.900 41.622 0.278 2 1 908 . 1 1 A 75 75 LEU N N 75 119.700 120.269 -0.569 2 1 909 . 1 1 A 76 76 VAL H H 76 8.120 7.569 0.550 2 1 910 . 1 1 A 76 76 VAL HA H 76 3.830 3.754 0.076 2 1 918 . 1 1 A 76 76 VAL CA C 76 64.200 65.750 -1.550 2 1 919 . 1 1 A 76 76 VAL CB C 76 31.600 31.852 -0.252 2 1 922 . 1 1 A 76 76 VAL N N 76 116.600 118.845 -2.245 2 1 923 . 1 1 A 77 77 GLN H H 77 7.950 8.247 -0.297 2 1 924 . 1 1 A 77 77 GLN HA H 77 4.140 4.109 0.031 2 1 931 . 1 1 A 77 77 GLN CA C 77 57.400 58.548 -1.148 2 1 932 . 1 1 A 77 77 GLN CB C 77 28.500 28.438 0.062 2 1 934 . 1 1 A 77 77 GLN N N 77 119.700 118.089 1.611 2 1 936 . 1 1 A 78 78 ARG H H 78 7.880 8.133 -0.253 2 1 937 . 1 1 A 78 78 ARG HA H 78 4.200 4.101 0.099 2 1 944 . 1 1 A 78 78 ARG CA C 78 57.200 58.636 -1.436 2 1 945 . 1 1 A 78 78 ARG CB C 78 30.100 29.967 0.133 2 1 948 . 1 1 A 78 78 ARG N N 78 119.700 118.667 1.033 2 1 949 . 1 1 A 79 79 LEU H H 79 8.060 7.585 0.475 2 1 950 . 1 1 A 79 79 LEU HA H 79 4.210 4.358 -0.148 2 1 960 . 1 1 A 79 79 LEU CA C 79 55.700 55.730 -0.030 2 1 961 . 1 1 A 79 79 LEU CB C 79 41.900 42.125 -0.225 2 1 965 . 1 1 A 79 79 LEU N N 79 121.100 115.782 5.318 2 1 966 . 1 1 A 80 80 GLU H H 80 8.120 7.670 0.450 2 1 967 . 1 1 A 80 80 GLU HA H 80 4.160 4.319 -0.160 2 1 972 . 1 1 A 80 80 GLU CA C 80 56.700 56.807 -0.107 2 1 973 . 1 1 A 80 80 GLU CB C 80 29.900 30.232 -0.332 2 1 975 . 1 1 A 80 80 GLU N N 80 119.500 120.079 -0.579 2 1 976 . 1 1 A 81 81 HIS H H 81 8.080 8.327 -0.247 2 stop_ save_