REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2j8j_1_A DATA FIRST_RESID 272 DATA SEQUENCE FcHSSFYHDT DFLGEELDIV AAKSHEAcQK LcTNAVRcQF FTYTPAQASC DATA SEQUENCE NEGKGKcYLK LSSNGSPTKI LHGRGGISGY TLRLcKMDNE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 272 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 272 F C 0.000 175.797 175.800 -0.005 0.000 0.967 272 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 272 F CB 0.000 39.005 39.000 0.008 0.000 1.145 273 c N 3.087 121.879 118.600 0.319 0.000 2.329 273 c HA 0.361 4.929 4.570 -0.002 0.000 0.329 273 c C -1.288 172.991 174.090 0.315 0.000 1.275 273 c CA -0.088 56.346 56.329 0.174 0.000 1.726 273 c CB 0.124 42.728 42.510 0.157 0.000 2.291 273 c HN 0.342 8.835 8.230 0.439 0.000 0.514 274 H N 5.445 124.564 119.070 0.082 0.000 2.821 274 H HA 0.169 4.820 4.556 0.159 0.000 0.373 274 H C -1.128 174.227 175.328 0.045 0.000 1.165 274 H CA -0.607 55.510 56.048 0.116 0.000 1.154 274 H CB 3.525 33.373 29.762 0.144 0.000 1.765 274 H HN 0.305 8.641 8.280 0.093 0.000 0.549 275 S N 3.645 119.114 115.700 -0.385 0.000 2.714 275 S HA -0.093 4.438 4.470 -0.233 -0.201 0.318 275 S C -0.673 173.913 174.600 -0.024 0.000 1.219 275 S CA 1.267 59.345 58.200 -0.203 0.000 1.175 275 S CB -0.448 62.699 63.200 -0.088 0.000 0.961 275 S HN 0.271 8.069 8.310 -0.853 0.000 0.518 276 S N 6.059 121.639 115.700 -0.200 0.000 2.707 276 S HA 0.211 4.780 4.470 0.164 0.000 0.303 276 S C -2.132 172.314 174.600 -0.258 0.000 1.132 276 S CA -1.107 57.074 58.200 -0.032 0.000 1.046 276 S CB 1.454 64.669 63.200 0.025 0.000 1.004 276 S HN -0.309 7.810 8.310 -0.319 0.000 0.483 277 F N 7.404 127.417 119.950 0.105 0.000 2.382 277 F HA 0.452 4.992 4.527 -0.267 -0.173 0.361 277 F C -0.528 175.282 175.800 0.017 0.000 1.109 277 F CA -1.627 56.333 58.000 -0.068 0.000 1.031 277 F CB 1.413 40.396 39.000 -0.028 0.000 1.234 277 F HN 0.441 8.991 8.300 0.417 0.000 0.445 278 Y N 1.783 122.234 120.300 0.252 0.000 2.350 278 Y HA 0.305 5.070 4.550 0.358 0.000 0.340 278 Y C -1.649 174.363 175.900 0.187 0.000 1.006 278 Y CA -1.878 56.386 58.100 0.274 0.000 1.166 278 Y CB 0.066 38.688 38.460 0.270 0.000 1.168 278 Y HN 0.097 7.800 8.280 -0.961 0.000 0.502 279 H N 4.108 123.356 119.070 0.297 0.000 2.496 279 H HA 0.092 4.749 4.556 0.168 0.000 0.342 279 H C 0.074 175.503 175.328 0.169 0.000 1.170 279 H CA 0.594 56.758 56.048 0.193 0.000 1.274 279 H CB 2.273 32.119 29.762 0.141 0.000 1.538 279 H HN 0.283 8.945 8.280 0.637 0.000 0.542 280 D N -2.194 118.334 120.400 0.212 0.000 2.978 280 D HA -0.380 4.321 4.640 0.079 -0.014 0.205 280 D C -1.463 174.874 176.300 0.062 0.000 1.093 280 D CA 1.767 55.840 54.000 0.122 0.000 1.006 280 D CB 0.093 40.974 40.800 0.136 0.000 1.116 280 D HN 0.369 8.849 8.370 0.185 0.000 0.419 281 T N -1.666 112.932 114.554 0.073 0.000 3.335 281 T HA 0.482 4.999 4.350 -0.279 -0.334 0.321 281 T C -2.217 172.479 174.700 -0.006 0.000 0.960 281 T CA -0.718 61.329 62.100 -0.088 0.000 1.034 281 T CB 2.419 71.267 68.868 -0.033 0.000 1.040 281 T HN -0.565 7.694 8.240 0.145 0.067 0.454 282 D N 4.612 124.891 120.400 -0.202 0.000 2.217 282 D HA 0.696 5.479 4.640 0.239 0.000 0.243 282 D C -1.577 174.561 176.300 -0.270 0.000 1.054 282 D CA -2.156 51.813 54.000 -0.051 0.000 0.838 282 D CB 3.326 44.092 40.800 -0.057 0.000 1.162 282 D HN -0.254 7.918 8.370 -0.330 0.000 0.472 283 F N 3.647 123.584 119.950 -0.022 0.000 2.361 283 F HA 0.509 5.072 4.527 -0.199 -0.155 0.364 283 F C -0.230 175.348 175.800 -0.370 0.000 1.117 283 F CA -1.165 56.707 58.000 -0.215 0.000 1.071 283 F CB 1.344 40.167 39.000 -0.294 0.000 1.188 283 F HN -0.394 8.209 8.300 0.505 0.000 0.464 284 L N 1.086 122.224 121.223 -0.143 0.000 2.354 284 L HA 0.677 4.806 4.340 -0.351 0.000 0.269 284 L C -1.803 174.996 176.870 -0.118 0.000 1.005 284 L CA -2.106 52.631 54.840 -0.172 0.000 0.819 284 L CB 1.751 43.794 42.059 -0.027 0.000 1.311 284 L HN 0.489 8.650 8.230 -0.115 0.000 0.423 285 G N 0.403 109.154 108.800 -0.081 0.000 2.478 285 G HA2 0.199 4.181 3.960 0.035 0.000 0.211 285 G HA3 0.199 4.155 3.960 -0.007 0.000 0.211 285 G C -0.227 174.692 174.900 0.033 0.000 1.726 285 G CA 0.392 45.492 45.100 -0.000 0.000 0.725 285 G HN 0.185 8.432 8.290 -0.070 0.000 0.654 286 E N 0.864 121.101 120.200 0.062 0.000 2.275 286 E HA 0.010 4.383 4.350 0.039 0.000 0.239 286 E C 0.329 176.952 176.600 0.037 0.000 0.897 286 E CA 0.249 56.678 56.400 0.049 0.000 1.044 286 E CB 1.399 31.133 29.700 0.056 0.000 1.416 286 E HN -0.529 7.891 8.360 0.101 0.000 0.513 287 E N -0.996 119.226 120.200 0.037 0.000 2.331 287 E HA 0.072 4.430 4.350 0.014 0.000 0.272 287 E C -0.904 175.687 176.600 -0.015 0.000 1.036 287 E CA -0.447 55.961 56.400 0.013 0.000 0.864 287 E CB 0.672 30.377 29.700 0.008 0.000 1.035 287 E HN -0.089 8.303 8.360 0.054 0.000 0.408 288 L N 2.551 123.756 121.223 -0.030 0.000 2.362 288 L HA 0.573 4.914 4.340 -0.212 -0.127 0.271 288 L C -0.311 176.493 176.870 -0.110 0.000 1.002 288 L CA -1.792 52.986 54.840 -0.103 0.000 0.818 288 L CB 1.932 44.004 42.059 0.022 0.000 1.298 288 L HN 0.053 8.278 8.230 -0.007 0.000 0.420 289 D N 2.684 122.940 120.400 -0.240 0.000 2.654 289 D HA 0.274 4.898 4.640 -0.027 0.000 0.231 289 D C -2.676 173.540 176.300 -0.140 0.000 1.239 289 D CA 0.061 53.992 54.000 -0.114 0.000 0.790 289 D CB 4.284 45.048 40.800 -0.060 0.000 1.480 289 D HN 0.335 8.416 8.370 -0.481 0.000 0.442 290 I N 2.164 122.756 120.570 0.036 0.000 2.548 290 I HA 0.645 5.061 4.170 0.126 -0.170 0.287 290 I C -2.189 173.996 176.117 0.114 0.000 1.103 290 I CA -1.995 59.390 61.300 0.142 0.000 1.049 290 I CB 2.820 41.011 38.000 0.318 0.000 1.232 290 I HN 0.049 8.288 8.210 0.049 0.000 0.429 291 V N 2.795 122.782 119.914 0.121 0.000 2.881 291 V HA 0.539 4.705 4.120 0.077 0.000 0.316 291 V C -2.121 174.039 176.094 0.110 0.000 1.070 291 V CA -2.953 59.405 62.300 0.097 0.000 0.976 291 V CB 3.582 35.452 31.823 0.078 0.000 1.038 291 V HN 0.389 8.670 8.190 0.151 0.000 0.446 292 A N 3.352 126.222 122.820 0.084 0.000 2.341 292 A HA 0.641 5.159 4.320 0.100 -0.139 0.326 292 A C -0.931 176.697 177.584 0.073 0.000 1.402 292 A CA -0.963 51.123 52.037 0.082 0.000 0.957 292 A CB 0.057 19.094 19.000 0.062 0.000 1.151 292 A HN 0.335 8.525 8.150 0.067 0.000 0.533 293 A N 4.647 127.521 122.820 0.091 0.000 2.475 293 A HA 0.298 4.649 4.320 0.052 0.000 0.301 293 A C -2.148 175.484 177.584 0.080 0.000 1.059 293 A CA -0.691 51.389 52.037 0.072 0.000 0.710 293 A CB 2.808 21.847 19.000 0.065 0.000 1.288 293 A HN -0.205 8.016 8.150 0.118 0.000 0.408 294 K N 1.152 121.581 120.400 0.049 0.000 2.098 294 K HA 0.049 4.402 4.320 0.054 0.000 0.257 294 K C -0.737 175.872 176.600 0.015 0.000 0.999 294 K CA -0.418 55.891 56.287 0.036 0.000 0.924 294 K CB 0.491 33.001 32.500 0.017 0.000 1.028 294 K HN 0.203 8.474 8.250 0.035 0.000 0.466 295 S N -1.387 114.296 115.700 -0.028 0.000 3.590 295 S HA -0.164 4.176 4.470 -0.217 0.000 0.527 295 S C 0.947 175.532 174.600 -0.026 0.000 0.745 295 S CA 0.117 58.257 58.200 -0.100 0.000 1.392 295 S CB -0.571 62.587 63.200 -0.069 0.000 0.906 295 S HN 0.492 8.783 8.310 -0.032 0.000 0.760 296 H N -0.567 118.603 119.070 0.166 0.000 2.489 296 H HA -0.207 4.499 4.556 0.251 0.000 0.293 296 H C 0.302 175.848 175.328 0.363 0.000 1.066 296 H CA 0.902 57.123 56.048 0.288 0.000 1.305 296 H CB -0.257 29.693 29.762 0.313 0.000 1.386 296 H HN 0.525 8.523 8.280 -0.470 0.000 0.551 297 E N -0.210 120.219 120.200 0.382 0.000 2.112 297 E HA -0.171 4.078 4.350 -0.168 0.000 0.190 297 E C 1.183 177.723 176.600 -0.100 0.000 0.979 297 E CA 0.973 57.404 56.400 0.052 0.000 0.814 297 E CB -0.090 29.608 29.700 -0.004 0.000 0.762 297 E HN 0.086 8.495 8.360 0.139 0.034 0.460 298 A N -0.191 122.595 122.820 -0.056 0.000 2.076 298 A HA -0.226 4.028 4.320 -0.111 0.000 0.220 298 A C 2.379 179.872 177.584 -0.152 0.000 1.160 298 A CA 2.698 54.678 52.037 -0.095 0.000 0.653 298 A CB -1.134 17.831 19.000 -0.060 0.000 0.801 298 A HN -0.219 7.829 8.150 -0.016 0.093 0.455 299 c N -1.343 117.162 118.600 -0.157 0.000 2.403 299 c HA -0.382 4.095 4.570 -0.156 0.000 0.279 299 c C 2.385 176.114 174.090 -0.601 0.000 1.269 299 c CA 2.633 58.794 56.329 -0.280 0.000 1.774 299 c CB -2.713 39.721 42.510 -0.128 0.000 1.993 299 c HN -0.021 8.139 8.230 -0.043 0.043 0.496 300 Q N 0.564 119.918 119.800 -0.743 0.000 2.152 300 Q HA -0.388 3.356 4.340 -0.993 0.000 0.206 300 Q C 1.908 177.706 176.000 -0.337 0.000 0.985 300 Q CA 2.808 58.218 55.803 -0.655 0.000 0.863 300 Q CB -1.148 27.377 28.738 -0.354 0.000 0.904 300 Q HN 0.294 8.076 8.270 -0.595 0.131 0.422 301 K N -1.134 119.123 120.400 -0.238 0.000 2.439 301 K HA -0.122 4.122 4.320 -0.128 0.000 0.197 301 K C 2.127 178.649 176.600 -0.130 0.000 1.041 301 K CA 1.813 58.012 56.287 -0.147 0.000 0.970 301 K CB -0.262 32.173 32.500 -0.109 0.000 0.773 301 K HN -0.204 7.757 8.250 -0.247 0.141 0.479 302 L N -2.660 118.470 121.223 -0.155 0.000 2.275 302 L HA -0.126 4.164 4.340 -0.083 0.000 0.215 302 L C 1.036 177.845 176.870 -0.102 0.000 1.119 302 L CA 3.058 57.832 54.840 -0.110 0.000 0.790 302 L CB -1.077 40.925 42.059 -0.095 0.000 0.919 302 L HN -0.175 7.763 8.230 -0.210 0.166 0.443 303 c N -3.744 114.777 118.600 -0.132 0.000 2.514 303 c HA 0.203 4.879 4.570 -0.086 -0.157 0.271 303 c C 1.672 175.708 174.090 -0.090 0.000 1.399 303 c CA 2.291 58.556 56.329 -0.107 0.000 1.765 303 c CB -1.812 40.625 42.510 -0.122 0.000 1.893 303 c HN -0.281 7.698 8.230 -0.183 0.141 0.531 304 T N -3.119 111.381 114.554 -0.089 0.000 3.054 304 T HA 0.004 4.316 4.350 -0.064 0.000 0.259 304 T C 0.948 175.614 174.700 -0.056 0.000 1.092 304 T CA 2.960 65.019 62.100 -0.069 0.000 1.121 304 T CB -0.167 68.661 68.868 -0.066 0.000 0.912 304 T HN -0.558 7.437 8.240 -0.105 0.182 0.489 305 N N 2.083 120.749 118.700 -0.057 0.000 2.414 305 N HA -0.067 4.649 4.740 -0.040 0.000 0.177 305 N C -0.971 174.514 175.510 -0.041 0.000 1.062 305 N CA 0.575 53.598 53.050 -0.045 0.000 0.890 305 N CB 1.765 40.226 38.487 -0.044 0.000 1.070 305 N HN -0.409 7.900 8.380 -0.068 0.030 0.454 306 A N 0.437 123.228 122.820 -0.047 0.000 2.483 306 A HA 0.265 4.564 4.320 -0.035 0.000 0.308 306 A C -1.403 176.154 177.584 -0.046 0.000 1.291 306 A CA -1.019 50.994 52.037 -0.041 0.000 0.774 306 A CB 1.006 19.983 19.000 -0.037 0.000 1.134 306 A HN -0.464 7.652 8.150 -0.056 0.000 0.471 307 V N 4.695 124.583 119.914 -0.043 0.000 2.364 307 V HA -0.115 3.970 4.120 -0.059 0.000 0.252 307 V C 0.514 176.580 176.094 -0.047 0.000 1.075 307 V CA 1.054 63.325 62.300 -0.049 0.000 1.033 307 V CB -1.818 29.980 31.823 -0.042 0.000 1.116 307 V HN 0.584 8.751 8.190 -0.038 0.000 0.488 308 R N 5.073 125.540 120.500 -0.055 0.000 2.512 308 R HA 0.014 4.321 4.340 -0.054 0.000 0.191 308 R C -1.714 174.551 176.300 -0.058 0.000 0.622 308 R CA 0.467 56.537 56.100 -0.051 0.000 0.844 308 R CB 0.356 30.635 30.300 -0.035 0.000 1.228 308 R HN 0.126 8.359 8.270 -0.061 0.000 0.587 309 c N -2.173 116.379 118.600 -0.080 0.000 2.516 309 c HA 0.311 4.835 4.570 -0.075 0.000 0.338 309 c C -1.702 172.290 174.090 -0.163 0.000 1.132 309 c CA -2.534 53.743 56.329 -0.086 0.000 1.310 309 c CB 1.920 44.404 42.510 -0.042 0.000 1.898 309 c HN -0.263 7.915 8.230 -0.087 0.000 0.452 310 Q N 1.814 121.450 119.800 -0.273 0.000 2.141 310 Q HA 0.246 4.307 4.340 -0.465 0.000 0.194 310 Q C -0.272 175.313 176.000 -0.692 0.000 0.975 310 Q CA 1.634 57.077 55.803 -0.600 0.000 0.834 310 Q CB 2.132 30.282 28.738 -0.981 0.000 0.916 310 Q HN 0.308 8.457 8.270 -0.201 0.000 0.484 311 F N -3.692 116.145 119.950 -0.189 0.000 2.436 311 F HA 0.290 4.772 4.527 -0.304 -0.137 0.340 311 F C -1.013 174.783 175.800 -0.007 0.000 1.113 311 F CA -1.825 56.065 58.000 -0.183 0.000 1.022 311 F CB 0.949 39.867 39.000 -0.137 0.000 1.128 311 F HN -0.557 7.589 8.300 -0.257 0.000 0.466 312 F N 4.844 124.817 119.950 0.038 0.000 2.443 312 F HA 0.531 5.196 4.527 0.058 -0.103 0.335 312 F C -1.475 174.409 175.800 0.139 0.000 1.104 312 F CA -1.561 56.480 58.000 0.068 0.000 1.013 312 F CB 3.416 42.443 39.000 0.044 0.000 1.136 312 F HN 0.019 8.441 8.300 0.205 0.000 0.470 313 T N 9.991 124.197 114.554 -0.579 0.000 2.795 313 T HA 0.302 4.536 4.350 -0.194 0.000 0.282 313 T C -2.124 172.176 174.700 -0.666 0.000 0.980 313 T CA -0.021 61.857 62.100 -0.371 0.000 1.012 313 T CB 0.406 69.311 68.868 0.062 0.000 0.936 313 T HN 1.104 8.868 8.240 -0.591 0.122 0.457 314 Y N 6.524 126.543 120.300 -0.469 0.000 2.597 314 Y HA 0.308 4.648 4.550 -0.349 0.000 0.340 314 Y C -2.989 172.798 175.900 -0.188 0.000 1.097 314 Y CA -0.525 57.383 58.100 -0.320 0.000 1.037 314 Y CB 3.486 41.892 38.460 -0.090 0.000 1.305 314 Y HN 0.412 8.613 8.280 -0.131 0.000 0.463 315 T N -1.364 112.638 114.554 -0.920 0.000 2.912 315 T HA 0.510 4.609 4.350 -0.418 0.000 0.299 315 T C -1.707 172.347 174.700 -1.078 0.000 1.052 315 T CA -3.280 58.393 62.100 -0.712 0.000 0.996 315 T CB 1.850 70.472 68.868 -0.411 0.000 1.070 315 T HN 0.113 7.659 8.240 -1.250 -0.057 0.465 316 P HA -0.201 4.181 4.420 -0.065 0.000 0.218 316 P C 0.271 177.432 177.300 -0.232 0.000 1.146 316 P CA 1.880 64.844 63.100 -0.225 0.000 0.813 316 P CB 0.127 31.826 31.700 -0.002 0.000 0.778 317 A N -4.380 118.264 122.820 -0.293 0.000 1.843 317 A HA -0.222 4.058 4.320 -0.066 0.000 0.213 317 A C 0.807 178.218 177.584 -0.289 0.000 1.239 317 A CA 2.329 54.254 52.037 -0.187 0.000 0.606 317 A CB 0.040 18.957 19.000 -0.138 0.000 0.903 317 A HN 0.225 8.146 8.150 -0.317 0.039 0.455 318 Q N -4.911 114.621 119.800 -0.446 0.000 2.210 318 Q HA 0.335 4.544 4.340 -0.219 0.000 0.252 318 Q C -0.700 174.991 176.000 -0.516 0.000 0.811 318 Q CA -0.752 54.830 55.803 -0.370 0.000 0.953 318 Q CB 3.725 32.378 28.738 -0.141 0.000 1.136 318 Q HN -0.603 7.405 8.270 -0.438 0.000 0.491 319 A N -0.058 122.373 122.820 -0.648 0.000 6.225 319 A HA -0.307 3.802 4.320 -0.551 -0.120 0.246 319 A C -1.583 175.875 177.584 -0.211 0.000 2.218 319 A CA 1.002 52.774 52.037 -0.442 0.000 0.703 319 A CB -0.649 18.259 19.000 -0.154 0.000 0.991 319 A HN 0.144 7.866 8.150 -0.715 0.000 0.360 320 S N -1.191 114.447 115.700 -0.104 0.000 3.578 320 S HA -0.363 4.108 4.470 0.002 0.000 0.449 320 S C 0.732 175.207 174.600 -0.208 0.000 0.853 320 S CA 1.230 59.384 58.200 -0.078 0.000 1.348 320 S CB -1.151 62.035 63.200 -0.023 0.000 0.907 320 S HN 0.313 8.587 8.310 -0.060 0.000 0.627 321 C N 0.880 119.995 119.300 -0.308 0.000 5.885 321 C HA -0.470 3.736 4.460 -0.424 0.000 0.328 321 C C -0.731 174.110 174.990 -0.248 0.000 2.433 321 C CA 2.530 61.322 59.018 -0.376 0.000 2.197 321 C CB -1.452 26.024 27.740 -0.440 0.000 3.236 321 C HN 0.743 8.822 8.230 -0.250 0.000 0.260 322 N N -1.481 117.090 118.700 -0.215 0.000 2.297 322 N HA 0.002 4.622 4.740 -0.200 0.000 0.311 322 N C -1.454 173.951 175.510 -0.176 0.000 0.755 322 N CA 0.961 53.900 53.050 -0.185 0.000 0.725 322 N CB 2.491 40.891 38.487 -0.145 0.000 2.195 322 N HN 0.242 8.406 8.380 -0.209 0.091 1.138 323 E N -0.771 119.343 120.200 -0.144 0.000 2.256 323 E HA 0.271 4.544 4.350 -0.127 0.000 0.267 323 E C -1.748 174.798 176.600 -0.089 0.000 0.892 323 E CA -0.730 55.603 56.400 -0.112 0.000 0.775 323 E CB 3.549 33.201 29.700 -0.080 0.000 1.207 323 E HN -0.528 7.747 8.360 -0.142 0.000 0.420 324 G N -0.546 108.221 108.800 -0.056 0.000 4.062 324 G HA2 -0.091 3.861 3.960 -0.014 0.000 0.171 324 G HA3 -0.091 3.861 3.960 -0.012 0.000 0.171 324 G C -0.736 174.183 174.900 0.032 0.000 0.858 324 G CA 1.028 46.120 45.100 -0.014 0.000 0.924 324 G HN 0.635 9.178 8.290 -0.054 -0.285 0.359 325 K N -2.276 118.156 120.400 0.053 0.000 10.400 325 K HA -0.421 4.012 4.320 0.188 0.000 0.519 325 K C -1.112 175.609 176.600 0.201 0.000 0.379 325 K CA 2.416 58.784 56.287 0.135 0.000 1.949 325 K CB -1.508 31.042 32.500 0.082 0.000 0.742 325 K HN 0.100 8.264 8.250 0.003 0.088 1.161 326 G N -0.254 108.626 108.800 0.133 0.000 4.757 326 G HA2 0.157 4.177 3.960 0.099 0.000 0.303 326 G HA3 0.157 4.275 3.960 0.175 -0.053 0.303 326 G C -1.717 173.263 174.900 0.133 0.000 1.318 326 G CA -0.381 44.801 45.100 0.136 0.000 1.020 326 G HN -0.048 8.252 8.290 0.096 0.047 0.589 327 K N 0.165 120.659 120.400 0.155 0.000 2.443 327 K HA 0.706 5.275 4.320 0.151 -0.159 0.252 327 K C -1.000 175.736 176.600 0.227 0.000 0.933 327 K CA -1.238 55.144 56.287 0.157 0.000 0.792 327 K CB 2.992 35.559 32.500 0.111 0.000 1.185 327 K HN -0.483 7.808 8.250 0.165 0.057 0.425 328 c N 3.139 121.907 118.600 0.280 0.000 2.329 328 c HA 0.285 5.150 4.570 0.491 0.000 0.329 328 c C -1.699 172.613 174.090 0.369 0.000 1.275 328 c CA -0.996 55.602 56.329 0.448 0.000 1.726 328 c CB 0.446 43.273 42.510 0.529 0.000 2.291 328 c HN 0.943 9.205 8.230 0.230 0.106 0.514 329 Y N 5.129 125.463 120.300 0.056 0.000 2.335 329 Y HA 0.518 5.215 4.550 0.054 -0.115 0.338 329 Y C -2.065 173.838 175.900 0.005 0.000 0.977 329 Y CA -1.312 56.778 58.100 -0.016 0.000 1.114 329 Y CB 2.978 41.372 38.460 -0.110 0.000 1.182 329 Y HN -0.215 8.082 8.280 0.029 0.000 0.463 330 L N 1.968 122.983 121.223 -0.347 0.000 2.393 330 L HA 0.966 5.410 4.340 -0.027 -0.120 0.260 330 L C -2.291 174.393 176.870 -0.309 0.000 1.002 330 L CA -1.855 52.898 54.840 -0.145 0.000 0.818 330 L CB 4.144 46.256 42.059 0.089 0.000 1.369 330 L HN 0.848 8.745 8.230 -0.556 0.000 0.412 331 K N -2.848 117.512 120.400 -0.066 0.000 2.498 331 K HA 0.568 4.955 4.320 -0.083 -0.117 0.254 331 K C -2.779 173.936 176.600 0.193 0.000 0.933 331 K CA -2.164 54.127 56.287 0.007 0.000 0.806 331 K CB 3.710 36.214 32.500 0.006 0.000 1.301 331 K HN 0.776 9.066 8.250 0.066 0.000 0.432 332 L N 2.506 123.807 121.223 0.131 0.000 2.362 332 L HA 0.374 4.759 4.340 0.075 0.000 0.275 332 L C -2.160 174.815 176.870 0.174 0.000 0.998 332 L CA -0.451 54.456 54.840 0.111 0.000 0.820 332 L CB 3.777 45.846 42.059 0.017 0.000 1.270 332 L HN -0.156 8.117 8.230 0.072 0.000 0.415 333 S N 6.100 121.942 115.700 0.236 0.000 2.596 333 S HA 0.318 4.880 4.470 0.153 0.000 0.318 333 S C -0.951 173.712 174.600 0.105 0.000 1.097 333 S CA -0.512 57.817 58.200 0.216 0.000 1.080 333 S CB 1.833 65.261 63.200 0.379 0.000 0.991 333 S HN 0.472 8.885 8.310 0.171 0.000 0.471 334 S N 4.428 120.168 115.700 0.067 0.000 2.412 334 S HA 0.392 5.056 4.470 0.021 -0.181 0.223 334 S C 0.086 174.712 174.600 0.044 0.000 1.048 334 S CA 1.407 59.630 58.200 0.037 0.000 0.954 334 S CB 1.002 64.216 63.200 0.024 0.000 0.840 334 S HN 0.853 9.643 8.310 0.069 -0.438 0.503 335 N N -0.004 118.726 118.700 0.051 0.000 2.485 335 N HA 0.094 4.858 4.740 0.040 0.000 0.280 335 N C 0.534 176.081 175.510 0.062 0.000 1.205 335 N CA -1.806 51.272 53.050 0.047 0.000 0.959 335 N CB 0.723 39.231 38.487 0.036 0.000 1.206 335 N HN -0.716 7.940 8.380 0.054 -0.243 0.545 336 G N -0.922 107.909 108.800 0.052 0.000 3.102 336 G HA2 -0.038 3.949 3.960 0.046 0.000 0.264 336 G HA3 -0.038 3.965 3.960 0.071 0.000 0.264 336 G C -0.459 174.469 174.900 0.048 0.000 0.788 336 G CA -0.495 44.638 45.100 0.055 0.000 2.029 336 G HN 0.153 8.468 8.290 0.042 0.000 0.608 337 S N 2.378 118.110 115.700 0.053 0.000 2.632 337 S HA 0.182 4.673 4.470 0.036 0.000 0.267 337 S C -1.613 173.011 174.600 0.041 0.000 1.276 337 S CA -1.641 56.585 58.200 0.043 0.000 0.998 337 S CB 0.302 63.528 63.200 0.043 0.000 0.953 337 S HN -0.460 7.825 8.310 0.066 0.064 0.547 338 P HA -0.004 4.436 4.420 0.034 0.000 0.257 338 P C -1.141 176.177 177.300 0.031 0.000 1.189 338 P CA 0.318 63.436 63.100 0.031 0.000 0.780 338 P CB 0.204 31.918 31.700 0.023 0.000 0.772 339 T N 6.240 120.820 114.554 0.044 0.000 2.779 339 T HA 0.022 4.493 4.350 0.024 -0.107 0.296 339 T C 0.173 174.890 174.700 0.029 0.000 0.938 339 T CA -0.596 61.533 62.100 0.049 0.000 1.119 339 T CB 0.362 69.297 68.868 0.111 0.000 0.891 339 T HN 0.010 8.280 8.240 0.051 0.000 0.526 340 K N 9.380 129.773 120.400 -0.012 0.000 2.183 340 K HA 0.388 4.686 4.320 -0.036 0.000 0.274 340 K C -1.329 175.188 176.600 -0.139 0.000 1.009 340 K CA -1.244 55.014 56.287 -0.050 0.000 0.888 340 K CB 1.571 34.049 32.500 -0.037 0.000 1.078 340 K HN 0.501 8.741 8.250 -0.018 0.000 0.459 341 I N 1.574 122.019 120.570 -0.209 0.000 2.582 341 I HA 0.801 4.833 4.170 -0.602 -0.223 0.292 341 I C -0.527 175.319 176.117 -0.452 0.000 1.066 341 I CA -1.917 59.092 61.300 -0.485 0.000 1.053 341 I CB 3.199 40.833 38.000 -0.609 0.000 1.241 341 I HN 0.137 8.267 8.210 -0.133 0.000 0.421 342 L N 5.407 126.302 121.223 -0.546 0.000 2.295 342 L HA 0.432 4.628 4.340 -0.239 0.000 0.285 342 L C -1.387 175.168 176.870 -0.524 0.000 1.035 342 L CA -0.985 53.628 54.840 -0.378 0.000 0.806 342 L CB 1.781 43.698 42.059 -0.236 0.000 1.214 342 L HN 0.652 8.407 8.230 -0.614 0.107 0.426 343 H N 1.413 120.412 119.070 -0.119 0.000 2.589 343 H HA 0.468 5.122 4.556 -0.083 -0.147 0.351 343 H C 0.733 176.031 175.328 -0.051 0.000 1.074 343 H CA -1.102 54.896 56.048 -0.084 0.000 1.203 343 H CB 2.661 32.376 29.762 -0.077 0.000 1.558 343 H HN 0.437 8.690 8.280 -0.044 0.000 0.522 344 G N 4.834 113.684 108.800 0.083 0.000 2.225 344 G HA2 -0.497 3.490 3.960 0.044 0.000 0.254 344 G HA3 -0.497 3.731 3.960 0.052 -0.237 0.254 344 G C 0.055 174.962 174.900 0.012 0.000 0.988 344 G CA 1.479 46.607 45.100 0.047 0.000 0.625 344 G HN 0.492 8.990 8.290 0.087 -0.155 0.527 345 R N 0.741 121.234 120.500 -0.012 0.000 2.310 345 R HA 0.056 4.377 4.340 -0.032 0.000 0.202 345 R C 0.186 176.463 176.300 -0.038 0.000 0.933 345 R CA -1.705 54.373 56.100 -0.037 0.000 1.054 345 R CB 0.048 30.309 30.300 -0.065 0.000 0.985 345 R HN -0.109 8.056 8.270 -0.017 0.094 0.489 346 G N -1.760 107.034 108.800 -0.010 0.000 2.166 346 G HA2 -0.264 3.698 3.960 0.003 0.000 0.260 346 G HA3 -0.264 3.788 3.960 0.054 -0.060 0.260 346 G C -0.272 174.620 174.900 -0.014 0.000 0.986 346 G CA 0.076 45.182 45.100 0.011 0.000 0.683 346 G HN -0.561 7.666 8.290 0.003 0.065 0.527 347 G N -1.602 107.171 108.800 -0.045 0.000 2.354 347 G HA2 -0.012 3.895 3.960 -0.088 0.000 0.266 347 G HA3 -0.012 3.887 3.960 -0.103 0.000 0.266 347 G C -1.704 173.177 174.900 -0.031 0.000 1.242 347 G CA -0.710 44.347 45.100 -0.071 0.000 0.923 347 G HN -0.578 7.622 8.290 -0.052 0.059 0.476 348 I N 5.134 125.662 120.570 -0.071 0.000 2.355 348 I HA 0.856 5.194 4.170 -0.051 -0.198 0.288 348 I C -2.186 173.870 176.117 -0.102 0.000 0.999 348 I CA -2.329 58.898 61.300 -0.122 0.000 1.163 348 I CB 1.987 39.750 38.000 -0.396 0.000 1.316 348 I HN 0.126 8.277 8.210 -0.098 0.000 0.454 349 S N 9.200 124.782 115.700 -0.197 0.000 2.578 349 S HA 0.971 5.626 4.470 -0.074 -0.230 0.283 349 S C -0.704 173.561 174.600 -0.558 0.000 1.195 349 S CA -1.530 56.536 58.200 -0.222 0.000 1.050 349 S CB 1.991 65.206 63.200 0.024 0.000 1.012 349 S HN -0.225 7.984 8.310 -0.169 0.000 0.511 350 G N -0.223 108.424 108.800 -0.255 0.000 2.591 350 G HA2 0.643 3.993 3.960 -1.018 0.000 0.306 350 G HA3 0.643 4.335 3.960 -0.806 -0.215 0.306 350 G C -2.501 172.162 174.900 -0.395 0.000 1.334 350 G CA -0.805 43.919 45.100 -0.627 0.000 0.981 350 G HN 0.201 8.480 8.290 -0.018 0.000 0.491 351 Y N 1.991 122.005 120.300 -0.476 0.000 2.304 351 Y HA 0.220 4.666 4.550 -0.173 0.000 0.327 351 Y C 0.407 176.095 175.900 -0.353 0.000 1.209 351 Y CA 0.448 58.387 58.100 -0.269 0.000 1.299 351 Y CB 1.656 40.036 38.460 -0.132 0.000 1.249 351 Y HN 0.389 8.600 8.280 -0.114 0.000 0.519 352 T N 2.282 116.787 114.554 -0.082 0.000 3.234 352 T HA 0.358 4.638 4.350 -0.116 0.000 0.235 352 T C -0.455 174.211 174.700 -0.057 0.000 0.971 352 T CA 0.728 62.774 62.100 -0.089 0.000 1.292 352 T CB 0.520 69.340 68.868 -0.082 0.000 0.994 352 T HN 0.522 8.725 8.240 -0.061 0.000 0.412 353 L N -3.692 117.518 121.223 -0.022 0.000 2.326 353 L HA 0.404 4.756 4.340 0.020 0.000 0.137 353 L C 0.918 177.805 176.870 0.030 0.000 1.567 353 L CA 1.944 56.786 54.840 0.003 0.000 0.994 353 L CB -0.457 41.588 42.059 -0.023 0.000 1.862 353 L HN -0.495 7.720 8.230 -0.026 0.000 0.464 354 R N 0.676 121.178 120.500 0.002 0.000 2.156 354 R HA -0.034 4.323 4.340 0.028 0.000 0.207 354 R C 1.522 177.819 176.300 -0.004 0.000 1.040 354 R CA 1.874 57.978 56.100 0.006 0.000 1.013 354 R CB 0.149 30.444 30.300 -0.009 0.000 0.931 354 R HN 0.225 8.486 8.270 -0.016 0.000 0.465 355 L N -4.098 117.106 121.223 -0.031 0.000 2.551 355 L HA 0.160 4.474 4.340 -0.043 0.000 0.228 355 L C 1.441 178.270 176.870 -0.069 0.000 1.153 355 L CA 1.541 56.347 54.840 -0.056 0.000 0.851 355 L CB -2.176 39.833 42.059 -0.083 0.000 0.959 355 L HN -0.005 8.202 8.230 -0.039 0.000 0.451 356 c N -1.602 116.978 118.600 -0.033 0.000 2.422 356 c HA -0.185 4.572 4.570 -0.122 -0.261 0.286 356 c C 2.501 176.598 174.090 0.011 0.000 1.412 356 c CA 1.600 57.925 56.329 -0.006 0.000 1.786 356 c CB -2.317 40.291 42.510 0.163 0.000 1.835 356 c HN 0.088 8.244 8.230 -0.004 0.072 0.533 357 K N 1.924 122.331 120.400 0.012 0.000 2.147 357 K HA -0.339 4.002 4.320 0.035 0.000 0.205 357 K C 1.513 178.113 176.600 0.001 0.000 1.049 357 K CA 2.678 58.975 56.287 0.018 0.000 0.936 357 K CB -0.618 31.893 32.500 0.017 0.000 0.722 357 K HN -0.645 7.550 8.250 0.007 0.059 0.446 358 M N -4.008 115.576 119.600 -0.026 0.000 2.618 358 M HA 0.054 4.527 4.480 -0.011 0.000 0.240 358 M C 1.352 177.633 176.300 -0.031 0.000 1.123 358 M CA -0.031 55.252 55.300 -0.028 0.000 1.060 358 M CB -1.425 31.151 32.600 -0.040 0.000 1.535 358 M HN -0.282 7.954 8.290 -0.041 0.030 0.507 359 D N 2.069 122.447 120.400 -0.037 0.000 2.190 359 D HA -0.324 4.448 4.640 -0.054 -0.165 0.200 359 D C 0.369 176.700 176.300 0.051 0.000 0.992 359 D CA 3.168 57.164 54.000 -0.008 0.000 0.854 359 D CB 0.578 41.401 40.800 0.038 0.000 0.936 359 D HN -0.225 7.920 8.370 -0.037 0.203 0.462 360 N N -6.674 112.049 118.700 0.039 0.000 2.197 360 N HA 0.135 4.974 4.740 0.049 -0.070 0.228 360 N C -0.572 174.953 175.510 0.025 0.000 1.212 360 N CA -0.560 52.514 53.050 0.040 0.000 0.883 360 N CB 1.120 39.631 38.487 0.040 0.000 1.107 360 N HN -0.755 7.622 8.380 0.027 0.020 0.519 361 E N 0.000 120.210 120.200 0.016 0.000 2.725 361 E HA 0.000 4.357 4.350 0.012 0.000 0.291 361 E CA 0.000 56.406 56.400 0.010 0.000 0.976 361 E CB 0.000 29.702 29.700 0.003 0.000 0.812 361 E HN 0.000 8.149 8.360 0.012 0.218 0.440