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 2j8l_1_B 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 4.533 4.527 0.010 0.000 0.279 272 F C 0.000 175.811 175.800 0.018 0.000 0.967 272 F CA 0.000 58.009 58.000 0.014 0.000 1.383 272 F CB 0.000 39.020 39.000 0.034 0.000 1.145 273 c N 4.976 122.967 118.600 -1.015 0.000 2.206 273 c HA 0.294 4.650 4.570 -0.357 0.000 0.324 273 c C -1.531 172.097 174.090 -0.770 0.000 1.120 273 c CA -1.137 54.784 56.329 -0.680 0.000 1.546 273 c CB -0.988 41.227 42.510 -0.493 0.000 2.023 273 c HN 0.295 7.440 8.230 -1.809 0.000 0.448 274 H N 5.076 123.931 119.070 -0.358 0.000 2.527 274 H HA 0.063 4.621 4.556 0.004 0.000 0.321 274 H C -0.853 174.466 175.328 -0.014 0.000 1.087 274 H CA -0.214 55.800 56.048 -0.057 0.000 1.337 274 H CB 1.247 31.089 29.762 0.135 0.000 1.440 274 H HN 0.268 8.503 8.280 -0.075 0.000 0.490 275 S N 7.106 122.607 115.700 -0.332 0.000 2.439 275 S HA 0.188 4.801 4.470 -0.053 -0.175 0.282 275 S C -1.028 173.539 174.600 -0.055 0.000 1.170 275 S CA 0.186 58.299 58.200 -0.146 0.000 1.054 275 S CB 0.310 63.481 63.200 -0.049 0.000 0.956 275 S HN 0.227 8.254 8.310 -0.472 0.000 0.490 276 S N 4.769 120.545 115.700 0.127 0.000 2.548 276 S HA 0.252 4.968 4.470 0.410 0.000 0.286 276 S C -2.085 172.562 174.600 0.078 0.000 1.098 276 S CA -1.025 57.377 58.200 0.337 0.000 0.930 276 S CB 2.301 65.833 63.200 0.553 0.000 1.070 276 S HN -0.332 8.065 8.310 0.145 0.000 0.480 277 F N 3.246 123.396 119.950 0.333 0.000 2.518 277 F HA 0.687 5.489 4.527 0.115 -0.206 0.323 277 F C -0.539 175.432 175.800 0.286 0.000 1.129 277 F CA -1.372 56.762 58.000 0.224 0.000 0.920 277 F CB 3.684 42.791 39.000 0.178 0.000 1.160 277 F HN 0.113 8.764 8.300 0.585 0.000 0.440 278 Y N 0.319 120.764 120.300 0.240 0.000 2.406 278 Y HA 0.536 5.163 4.550 0.128 0.000 0.340 278 Y C -2.420 173.540 175.900 0.100 0.000 0.975 278 Y CA -2.534 55.644 58.100 0.130 0.000 1.056 278 Y CB 2.265 40.776 38.460 0.085 0.000 1.210 278 Y HN 1.068 9.118 8.280 -0.208 0.105 0.448 279 H N 0.821 119.953 119.070 0.103 0.000 2.737 279 H HA 0.224 4.812 4.556 -0.092 -0.088 0.358 279 H C -0.522 174.820 175.328 0.024 0.000 1.187 279 H CA -1.473 54.578 56.048 0.006 0.000 1.221 279 H CB 2.237 32.013 29.762 0.024 0.000 1.799 279 H HN -0.061 8.088 8.280 -0.219 0.000 0.568 280 D N -3.223 117.233 120.400 0.094 0.000 3.076 280 D HA -0.454 4.347 4.640 0.033 -0.142 0.218 280 D C -2.424 173.848 176.300 -0.047 0.000 1.156 280 D CA 1.875 55.892 54.000 0.027 0.000 0.921 280 D CB -0.608 40.219 40.800 0.046 0.000 1.113 280 D HN 0.278 8.725 8.370 0.129 0.000 0.418 281 T N -3.899 110.607 114.554 -0.081 0.000 3.097 281 T HA 0.221 4.437 4.350 -0.223 0.000 0.332 281 T C -2.629 171.914 174.700 -0.261 0.000 1.269 281 T CA -0.238 61.755 62.100 -0.177 0.000 1.076 281 T CB 3.488 72.268 68.868 -0.146 0.000 1.209 281 T HN -0.754 7.383 8.240 -0.066 0.063 0.474 282 D N 2.802 122.920 120.400 -0.470 0.000 2.819 282 D HA 0.528 4.922 4.640 -0.411 0.000 0.232 282 D C -2.235 173.648 176.300 -0.695 0.000 1.160 282 D CA -1.163 52.527 54.000 -0.516 0.000 0.858 282 D CB 4.376 44.875 40.800 -0.501 0.000 1.610 282 D HN -0.037 8.027 8.370 -0.510 0.000 0.481 283 F N 1.592 121.332 119.950 -0.351 0.000 2.449 283 F HA 0.248 4.597 4.527 -0.297 0.000 0.342 283 F C -1.060 174.372 175.800 -0.613 0.000 1.127 283 F CA -1.560 56.179 58.000 -0.436 0.000 0.975 283 F CB 2.331 41.097 39.000 -0.390 0.000 1.146 283 F HN 0.139 8.189 8.300 -0.417 0.000 0.444 284 L N 4.339 125.477 121.223 -0.142 0.000 2.290 284 L HA 0.396 4.647 4.340 -0.148 0.000 0.284 284 L C -1.038 175.857 176.870 0.042 0.000 1.078 284 L CA -1.084 53.703 54.840 -0.088 0.000 0.815 284 L CB 1.938 43.983 42.059 -0.024 0.000 1.162 284 L HN 0.673 8.771 8.230 -0.039 0.108 0.435 285 G N 4.031 112.920 108.800 0.147 0.000 3.137 285 G HA2 0.220 4.426 3.960 0.409 0.000 0.163 285 G HA3 0.220 4.347 3.960 0.278 0.000 0.163 285 G C -0.771 174.224 174.900 0.158 0.000 1.602 285 G CA 0.102 45.364 45.100 0.271 0.000 1.067 285 G HN 0.207 8.569 8.290 0.119 0.000 0.568 286 E N 0.040 120.327 120.200 0.145 0.000 2.406 286 E HA 0.090 4.488 4.350 0.081 0.000 0.200 286 E C 0.194 176.843 176.600 0.083 0.000 1.034 286 E CA 0.257 56.712 56.400 0.093 0.000 1.057 286 E CB 1.761 31.504 29.700 0.071 0.000 1.751 286 E HN 0.208 8.535 8.360 0.170 0.136 0.525 287 E N 0.924 121.170 120.200 0.077 0.000 2.292 287 E HA -0.035 4.342 4.350 0.046 0.000 0.265 287 E C -1.593 175.051 176.600 0.072 0.000 1.093 287 E CA 0.514 56.950 56.400 0.060 0.000 0.922 287 E CB 0.058 29.787 29.700 0.048 0.000 1.001 287 E HN -0.418 7.989 8.360 0.078 0.000 0.444 288 L N 5.212 126.465 121.223 0.050 0.000 2.439 288 L HA 0.936 5.558 4.340 0.064 -0.244 0.270 288 L C -1.765 175.094 176.870 -0.019 0.000 0.972 288 L CA -0.785 54.080 54.840 0.041 0.000 0.836 288 L CB 3.297 45.397 42.059 0.068 0.000 1.255 288 L HN 0.055 8.306 8.230 0.035 0.000 0.404 289 D N 6.584 126.954 120.400 -0.050 0.000 2.566 289 D HA 0.326 4.908 4.640 -0.096 0.000 0.254 289 D C -2.324 173.871 176.300 -0.176 0.000 1.090 289 D CA -0.892 53.054 54.000 -0.090 0.000 1.034 289 D CB 4.396 45.169 40.800 -0.044 0.000 1.434 289 D HN 0.292 8.646 8.370 -0.027 0.000 0.509 290 I N 0.180 120.644 120.570 -0.176 0.000 2.497 290 I HA 0.513 4.684 4.170 -0.277 -0.168 0.284 290 I C -0.710 175.335 176.117 -0.121 0.000 1.060 290 I CA -1.648 59.516 61.300 -0.225 0.000 1.071 290 I CB 0.800 38.620 38.000 -0.299 0.000 1.216 290 I HN 0.137 8.272 8.210 -0.126 0.000 0.442 291 V N 2.231 122.094 119.914 -0.086 0.000 2.612 291 V HA 0.497 4.598 4.120 -0.032 0.000 0.301 291 V C -2.195 173.900 176.094 0.003 0.000 1.059 291 V CA -1.396 60.887 62.300 -0.028 0.000 0.886 291 V CB 2.261 34.085 31.823 0.001 0.000 1.007 291 V HN 0.061 8.187 8.190 -0.107 0.000 0.426 292 A N 3.922 126.750 122.820 0.013 0.000 2.601 292 A HA 0.349 4.707 4.320 0.063 0.000 0.291 292 A C -1.692 175.915 177.584 0.037 0.000 1.075 292 A CA 0.812 52.876 52.037 0.045 0.000 0.671 292 A CB 1.841 20.880 19.000 0.064 0.000 1.277 292 A HN 0.095 8.245 8.150 -0.001 0.000 0.417 293 A N 0.900 123.749 122.820 0.047 0.000 1.808 293 A HA 0.121 4.458 4.320 0.030 0.000 0.190 293 A C -1.208 176.403 177.584 0.045 0.000 1.822 293 A CA 0.471 52.530 52.037 0.037 0.000 1.090 293 A CB 1.358 20.376 19.000 0.029 0.000 1.004 293 A HN 0.258 8.445 8.150 0.061 0.000 0.602 294 K N -1.672 118.758 120.400 0.051 0.000 2.469 294 K HA 0.218 4.573 4.320 0.058 0.000 0.268 294 K C -1.614 175.026 176.600 0.067 0.000 1.027 294 K CA -0.754 55.565 56.287 0.053 0.000 0.893 294 K CB 1.183 33.705 32.500 0.037 0.000 1.460 294 K HN -0.378 7.902 8.250 0.050 0.000 0.449 295 S N -0.307 115.435 115.700 0.069 0.000 3.551 295 S HA -0.174 4.340 4.470 0.073 0.000 0.547 295 S C 0.172 174.839 174.600 0.112 0.000 0.699 295 S CA 0.253 58.499 58.200 0.077 0.000 1.399 295 S CB -0.775 62.457 63.200 0.053 0.000 0.922 295 S HN 0.369 8.715 8.310 0.061 0.000 0.818 296 H N 4.389 123.475 119.070 0.025 0.000 2.319 296 H HA -0.417 4.184 4.556 0.075 0.000 0.297 296 H C 1.464 176.836 175.328 0.073 0.000 1.097 296 H CA 3.761 59.823 56.048 0.023 0.000 1.285 296 H CB 0.652 30.363 29.762 -0.085 0.000 1.368 296 H HN 0.372 8.764 8.280 0.188 0.000 0.495 297 E N -2.257 117.959 120.200 0.027 0.000 2.106 297 E HA -0.208 4.086 4.350 -0.093 0.000 0.192 297 E C 2.092 178.701 176.600 0.014 0.000 0.984 297 E CA 2.521 58.916 56.400 -0.009 0.000 0.806 297 E CB -0.749 28.979 29.700 0.046 0.000 0.750 297 E HN 0.448 8.893 8.360 0.141 0.000 0.458 298 A N -0.021 122.820 122.820 0.036 0.000 1.933 298 A HA -0.199 4.130 4.320 0.014 0.000 0.218 298 A C 2.247 179.855 177.584 0.039 0.000 1.175 298 A CA 2.784 54.840 52.037 0.031 0.000 0.628 298 A CB -0.910 18.112 19.000 0.037 0.000 0.814 298 A HN -0.236 7.808 8.150 0.049 0.136 0.444 299 c N -3.059 115.601 118.600 0.100 0.000 2.437 299 c HA -0.224 4.418 4.570 0.120 0.000 0.283 299 c C 2.407 176.576 174.090 0.131 0.000 1.424 299 c CA 1.368 57.801 56.329 0.175 0.000 1.782 299 c CB -2.048 40.626 42.510 0.273 0.000 1.833 299 c HN -0.224 8.056 8.230 0.108 0.015 0.532 300 Q N 2.215 122.005 119.800 -0.018 0.000 2.096 300 Q HA -0.345 3.042 4.340 -1.588 0.000 0.204 300 Q C 1.880 177.567 176.000 -0.521 0.000 0.982 300 Q CA 3.209 58.684 55.803 -0.546 0.000 0.850 300 Q CB -0.274 28.358 28.738 -0.176 0.000 0.901 300 Q HN -0.027 8.139 8.270 0.077 0.150 0.422 301 K N -1.138 119.133 120.400 -0.214 0.000 2.515 301 K HA -0.197 4.022 4.320 -0.168 0.000 0.196 301 K C 2.270 178.797 176.600 -0.122 0.000 1.038 301 K CA 1.495 57.694 56.287 -0.147 0.000 0.967 301 K CB -0.851 31.608 32.500 -0.070 0.000 0.780 301 K HN -0.357 7.712 8.250 -0.123 0.108 0.483 302 L N -0.850 120.308 121.223 -0.109 0.000 2.191 302 L HA -0.169 4.164 4.340 -0.013 0.000 0.212 302 L C 1.090 177.933 176.870 -0.044 0.000 1.103 302 L CA 2.977 57.802 54.840 -0.026 0.000 0.769 302 L CB -0.780 41.324 42.059 0.076 0.000 0.908 302 L HN -0.283 7.660 8.230 -0.126 0.211 0.438 303 c N -5.735 112.771 118.600 -0.157 0.000 2.697 303 c HA 0.285 4.843 4.570 -0.020 0.000 0.267 303 c C 0.774 174.800 174.090 -0.107 0.000 1.278 303 c CA -0.286 55.979 56.329 -0.107 0.000 1.708 303 c CB -1.527 40.906 42.510 -0.128 0.000 1.860 303 c HN -0.122 7.781 8.230 -0.336 0.125 0.589 304 T N -1.362 113.122 114.554 -0.117 0.000 3.107 304 T HA -0.024 4.279 4.350 -0.078 0.000 0.249 304 T C 1.751 176.422 174.700 -0.049 0.000 1.096 304 T CA 1.550 63.601 62.100 -0.082 0.000 1.012 304 T CB -0.527 68.291 68.868 -0.084 0.000 0.977 304 T HN -0.075 7.869 8.240 -0.137 0.214 0.527 305 N N 3.971 122.647 118.700 -0.039 0.000 2.069 305 N HA -0.303 4.424 4.740 -0.021 0.000 0.191 305 N C -0.121 175.377 175.510 -0.019 0.000 1.031 305 N CA 2.549 55.585 53.050 -0.022 0.000 0.852 305 N CB 0.000 38.480 38.487 -0.013 0.000 1.018 305 N HN -0.442 7.850 8.380 -0.045 0.062 0.423 306 A N -6.416 116.393 122.820 -0.019 0.000 2.441 306 A HA 0.039 4.347 4.320 -0.019 0.000 0.209 306 A C -1.779 175.796 177.584 -0.015 0.000 1.645 306 A CA -0.238 51.790 52.037 -0.016 0.000 1.362 306 A CB 0.501 19.495 19.000 -0.010 0.000 1.035 306 A HN -0.330 7.808 8.150 -0.020 0.000 0.487 307 V N -0.231 119.672 119.914 -0.019 0.000 2.318 307 V HA 0.095 4.213 4.120 -0.003 0.000 0.271 307 V C 0.332 176.414 176.094 -0.020 0.000 1.030 307 V CA -0.822 61.472 62.300 -0.010 0.000 0.844 307 V CB -0.840 30.987 31.823 0.006 0.000 1.015 307 V HN -0.408 7.765 8.190 -0.028 0.000 0.460 308 R N 5.663 126.152 120.500 -0.020 0.000 2.200 308 R HA -0.342 3.973 4.340 -0.040 0.000 0.234 308 R C -0.807 175.477 176.300 -0.027 0.000 1.127 308 R CA 0.779 56.860 56.100 -0.032 0.000 0.989 308 R CB -1.245 29.032 30.300 -0.038 0.000 0.869 308 R HN 0.360 8.622 8.270 -0.015 0.000 0.459 309 c N -5.864 112.739 118.600 0.005 0.000 2.128 309 c HA -0.238 4.381 4.570 0.082 0.000 0.211 309 c C 0.820 174.918 174.090 0.014 0.000 1.117 309 c CA -0.866 55.495 56.329 0.053 0.000 2.939 309 c CB -2.184 40.386 42.510 0.100 0.000 1.733 309 c HN -0.074 8.112 8.230 0.011 0.051 0.286 310 Q N 3.800 123.569 119.800 -0.052 0.000 2.079 310 Q HA -0.286 3.954 4.340 -0.166 0.000 0.200 310 Q C -0.500 175.297 176.000 -0.338 0.000 0.974 310 Q CA 2.861 58.528 55.803 -0.226 0.000 0.840 310 Q CB 0.954 29.487 28.738 -0.341 0.000 0.898 310 Q HN 0.287 8.543 8.270 -0.024 0.000 0.430 311 F N -3.674 116.329 119.950 0.088 0.000 2.499 311 F HA 0.216 4.700 4.527 -0.073 0.000 0.333 311 F C -1.766 174.030 175.800 -0.006 0.000 1.138 311 F CA -1.509 56.486 58.000 -0.008 0.000 0.945 311 F CB 2.129 41.109 39.000 -0.033 0.000 1.181 311 F HN -0.473 7.860 8.300 0.055 0.000 0.435 312 F N 6.706 126.635 119.950 -0.035 0.000 2.347 312 F HA 0.686 5.296 4.527 -0.090 -0.137 0.366 312 F C -1.824 173.802 175.800 -0.290 0.000 1.107 312 F CA -1.563 56.354 58.000 -0.139 0.000 1.058 312 F CB 2.365 41.281 39.000 -0.142 0.000 1.236 312 F HN 0.580 8.957 8.300 0.128 0.000 0.456 313 T N 9.842 123.979 114.554 -0.694 0.000 2.924 313 T HA 0.720 4.942 4.350 -0.416 -0.121 0.291 313 T C -2.040 172.238 174.700 -0.703 0.000 1.045 313 T CA -2.367 59.394 62.100 -0.565 0.000 1.015 313 T CB 3.174 71.782 68.868 -0.433 0.000 1.103 313 T HN 0.963 8.746 8.240 -0.762 0.000 0.496 314 Y N -0.291 119.937 120.300 -0.121 0.000 2.598 314 Y HA 0.238 4.755 4.550 -0.054 0.000 0.340 314 Y C -0.186 175.708 175.900 -0.010 0.000 1.038 314 Y CA -1.755 56.327 58.100 -0.030 0.000 1.100 314 Y CB 4.151 42.666 38.460 0.091 0.000 1.281 314 Y HN 0.802 8.950 8.280 -0.006 0.129 0.488 315 T N -0.696 113.986 114.554 0.214 0.000 3.068 315 T HA 0.519 4.920 4.350 0.083 0.000 0.364 315 T C -2.150 172.616 174.700 0.111 0.000 1.161 315 T CA -2.743 59.434 62.100 0.129 0.000 1.155 315 T CB -0.708 68.244 68.868 0.139 0.000 1.060 315 T HN 0.414 8.805 8.240 0.251 0.000 0.513 316 P HA 0.060 4.502 4.420 0.036 0.000 0.262 316 P C -1.468 175.843 177.300 0.018 0.000 1.199 316 P CA 0.221 63.339 63.100 0.029 0.000 0.763 316 P CB 0.286 31.971 31.700 -0.023 0.000 0.790 317 A N 2.534 125.364 122.820 0.016 0.000 2.594 317 A HA 0.229 4.551 4.320 0.004 0.000 0.295 317 A C -1.754 175.831 177.584 0.002 0.000 1.071 317 A CA -0.008 52.035 52.037 0.011 0.000 0.685 317 A CB 3.531 22.544 19.000 0.022 0.000 1.285 317 A HN -0.250 7.912 8.150 0.020 0.000 0.405 318 Q N -0.904 118.895 119.800 -0.002 0.000 1.835 318 Q HA -0.070 4.384 4.340 -0.001 -0.114 0.166 318 Q C -1.011 174.986 176.000 -0.005 0.000 0.676 318 Q CA 1.290 57.090 55.803 -0.005 0.000 0.752 318 Q CB 1.409 30.139 28.738 -0.014 0.000 1.193 318 Q HN 0.549 8.818 8.270 -0.002 0.000 0.372 319 A N -0.227 122.589 122.820 -0.006 0.000 3.026 319 A HA -0.009 4.307 4.320 -0.006 0.000 0.272 319 A C -0.825 176.758 177.584 -0.002 0.000 1.782 319 A CA 0.830 52.864 52.037 -0.005 0.000 1.451 319 A CB -1.496 17.500 19.000 -0.007 0.000 1.081 319 A HN 0.367 8.512 8.150 -0.008 0.000 0.611 320 S N 1.468 117.167 115.700 -0.001 0.000 4.567 320 S HA 0.115 4.586 4.470 0.001 0.000 0.167 320 S C -0.184 174.416 174.600 0.000 0.000 1.007 320 S CA 0.499 58.700 58.200 0.001 0.000 1.212 320 S CB 1.774 64.976 63.200 0.003 0.000 1.741 320 S HN 0.328 8.587 8.310 -0.001 0.050 0.689 321 C N 4.304 123.605 119.300 0.001 0.000 2.978 321 C HA 0.309 4.769 4.460 -0.000 0.000 0.274 321 C C -0.556 174.434 174.990 -0.000 0.000 1.087 321 C CA -0.370 58.648 59.018 0.000 0.000 1.453 321 C CB -1.212 26.529 27.740 0.001 0.000 1.838 321 C HN 0.444 8.675 8.230 0.001 0.000 0.470 322 N N 2.135 120.834 118.700 -0.001 0.000 3.594 322 N HA -0.381 4.358 4.740 -0.003 0.000 0.203 322 N C -0.571 174.938 175.510 -0.001 0.000 0.298 322 N CA 2.378 55.427 53.050 -0.002 0.000 2.288 322 N CB -1.069 37.417 38.487 -0.001 0.000 1.381 322 N HN 0.494 8.873 8.380 -0.002 0.000 0.377 323 E N 2.712 122.912 120.200 0.000 0.000 2.121 323 E HA 0.163 4.671 4.350 0.001 -0.157 0.255 323 E C -0.255 176.347 176.600 0.004 0.000 0.906 323 E CA -0.732 55.669 56.400 0.002 0.000 0.745 323 E CB 0.061 29.763 29.700 0.003 0.000 1.155 323 E HN -0.101 8.260 8.360 0.001 0.000 0.424 324 G N 4.139 112.942 108.800 0.005 0.000 4.477 324 G HA2 0.119 4.084 3.960 0.007 0.000 0.319 324 G HA3 0.119 4.084 3.960 0.008 0.000 0.319 324 G C -1.111 173.798 174.900 0.014 0.000 1.391 324 G CA -0.691 44.414 45.100 0.009 0.000 1.261 324 G HN 0.219 8.788 8.290 0.003 -0.277 0.556 325 K N 0.739 121.150 120.400 0.018 0.000 2.525 325 K HA 0.087 4.421 4.320 0.023 0.000 0.262 325 K C 1.328 177.956 176.600 0.045 0.000 1.049 325 K CA -1.316 54.988 56.287 0.028 0.000 0.961 325 K CB 0.741 33.258 32.500 0.028 0.000 1.258 325 K HN -0.696 7.563 8.250 0.016 0.000 0.501 326 G N -0.131 108.711 108.800 0.069 0.000 2.353 326 G HA2 -0.141 3.906 3.960 0.145 0.000 0.239 326 G HA3 -0.141 3.890 3.960 0.119 0.000 0.239 326 G C -1.700 173.250 174.900 0.085 0.000 1.295 326 G CA 0.186 45.351 45.100 0.108 0.000 0.884 326 G HN 0.235 8.566 8.290 0.067 0.000 0.537 327 K N 1.758 122.208 120.400 0.084 0.000 2.579 327 K HA 0.341 4.676 4.320 0.025 0.000 0.250 327 K C -1.205 175.409 176.600 0.024 0.000 0.952 327 K CA -2.490 53.817 56.287 0.033 0.000 0.857 327 K CB 0.537 33.033 32.500 -0.006 0.000 1.123 327 K HN 0.023 8.337 8.250 0.107 0.000 0.433 328 c N 3.318 121.905 118.600 -0.021 0.000 2.463 328 c HA 0.149 4.645 4.570 -0.124 0.000 0.380 328 c C -0.799 173.124 174.090 -0.279 0.000 1.264 328 c CA 0.481 56.715 56.329 -0.158 0.000 2.161 328 c CB -0.137 42.299 42.510 -0.124 0.000 2.515 328 c HN 0.220 8.446 8.230 -0.006 0.000 0.565 329 Y N 3.689 123.670 120.300 -0.531 0.000 2.342 329 Y HA 0.178 4.575 4.550 -0.255 0.000 0.338 329 Y C -2.068 173.542 175.900 -0.483 0.000 0.965 329 Y CA -0.678 57.184 58.100 -0.398 0.000 1.159 329 Y CB 2.100 40.364 38.460 -0.326 0.000 1.157 329 Y HN 0.982 8.855 8.280 -0.525 0.092 0.486 330 L N 8.090 129.252 121.223 -0.102 0.000 2.349 330 L HA 0.861 5.346 4.340 -0.030 -0.163 0.278 330 L C -2.607 174.328 176.870 0.108 0.000 0.996 330 L CA -1.324 53.513 54.840 -0.006 0.000 0.825 330 L CB 2.907 44.994 42.059 0.046 0.000 1.243 330 L HN 0.042 8.189 8.230 -0.139 0.000 0.412 331 K N 3.250 123.769 120.400 0.197 0.000 2.509 331 K HA 1.167 5.880 4.320 0.166 -0.294 0.266 331 K C -2.371 174.400 176.600 0.285 0.000 0.987 331 K CA -2.654 53.779 56.287 0.244 0.000 0.868 331 K CB 4.298 36.964 32.500 0.276 0.000 1.421 331 K HN 0.298 8.681 8.250 0.222 0.000 0.444 332 L N -0.995 120.359 121.223 0.218 0.000 2.464 332 L HA 0.414 4.781 4.340 0.044 0.000 0.266 332 L C -2.234 174.709 176.870 0.122 0.000 0.965 332 L CA 0.294 55.202 54.840 0.113 0.000 0.833 332 L CB 3.628 45.723 42.059 0.060 0.000 1.296 332 L HN -0.128 8.223 8.230 0.201 0.000 0.405 333 S N 6.322 122.066 115.700 0.074 0.000 4.403 333 S HA 0.188 4.712 4.470 0.091 0.000 0.183 333 S C 0.474 175.087 174.600 0.022 0.000 1.070 333 S CA 0.386 58.642 58.200 0.094 0.000 1.145 333 S CB 0.950 64.278 63.200 0.214 0.000 1.585 333 S HN 0.242 8.669 8.310 -0.032 -0.136 0.634 334 S N 5.021 120.709 115.700 -0.020 0.000 3.324 334 S HA -0.411 4.055 4.470 -0.007 0.000 0.131 334 S C -0.924 173.661 174.600 -0.024 0.000 0.332 334 S CA 1.616 59.797 58.200 -0.032 0.000 1.507 334 S CB -1.647 61.501 63.200 -0.086 0.000 0.746 334 S HN -0.417 8.131 8.310 -0.069 -0.279 0.285 335 N N 0.166 118.864 118.700 -0.003 0.000 2.818 335 N HA 0.103 4.835 4.740 -0.014 0.000 0.312 335 N C 1.403 176.913 175.510 -0.001 0.000 1.368 335 N CA -0.618 52.429 53.050 -0.004 0.000 0.817 335 N CB 0.290 38.779 38.487 0.002 0.000 1.116 335 N HN -0.881 7.431 8.380 0.013 0.076 0.519 336 G N -4.262 104.538 108.800 0.001 0.000 2.485 336 G HA2 -0.194 3.768 3.960 0.004 0.000 0.221 336 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.221 336 G C 0.275 175.181 174.900 0.010 0.000 1.115 336 G CA 0.818 45.919 45.100 0.003 0.000 0.751 336 G HN 0.160 8.450 8.290 0.001 0.000 0.567 337 S N 2.086 117.797 115.700 0.019 0.000 2.400 337 S HA 0.191 4.677 4.470 0.027 0.000 0.295 337 S C -1.139 173.485 174.600 0.040 0.000 1.113 337 S CA -1.796 56.423 58.200 0.031 0.000 1.064 337 S CB 0.779 64.004 63.200 0.041 0.000 0.990 337 S HN -0.412 8.276 8.310 0.018 -0.368 0.502 338 P HA 0.039 4.471 4.420 0.020 0.000 0.209 338 P C -1.156 176.187 177.300 0.072 0.000 1.203 338 P CA 0.693 63.810 63.100 0.028 0.000 0.916 338 P CB 0.834 32.532 31.700 -0.004 0.000 0.763 339 T N -4.065 110.522 114.554 0.055 0.000 2.957 339 T HA 0.151 4.729 4.350 0.138 -0.146 0.336 339 T C -1.619 173.127 174.700 0.076 0.000 1.462 339 T CA -0.962 61.190 62.100 0.085 0.000 1.073 339 T CB 1.887 70.767 68.868 0.020 0.000 1.319 339 T HN -0.638 7.622 8.240 0.032 0.000 0.485 340 K N 7.023 127.474 120.400 0.085 0.000 2.367 340 K HA 0.456 4.814 4.320 0.063 0.000 0.263 340 K C -0.897 175.737 176.600 0.056 0.000 1.000 340 K CA -1.547 54.778 56.287 0.063 0.000 0.891 340 K CB 1.414 33.941 32.500 0.044 0.000 1.117 340 K HN 0.728 8.918 8.250 0.088 0.113 0.443 341 I N 4.453 125.052 120.570 0.049 0.000 2.416 341 I HA -0.055 4.141 4.170 0.044 0.000 0.288 341 I C -0.169 175.781 176.117 -0.278 0.000 1.051 341 I CA 0.030 61.285 61.300 -0.075 0.000 1.375 341 I CB 0.363 38.283 38.000 -0.133 0.000 1.407 341 I HN 0.452 8.698 8.210 0.059 0.000 0.516 342 L N 8.773 129.774 121.223 -0.371 0.000 2.276 342 L HA 0.350 4.584 4.340 -0.177 0.000 0.286 342 L C -1.496 175.148 176.870 -0.376 0.000 1.024 342 L CA -0.949 53.713 54.840 -0.297 0.000 0.826 342 L CB 0.674 42.597 42.059 -0.227 0.000 1.211 342 L HN 0.642 8.623 8.230 -0.416 0.000 0.422 343 H N 3.369 122.373 119.070 -0.109 0.000 2.482 343 H HA 0.083 4.559 4.556 -0.135 0.000 0.344 343 H C 1.101 176.380 175.328 -0.081 0.000 1.151 343 H CA 0.625 56.614 56.048 -0.099 0.000 1.300 343 H CB 1.207 30.935 29.762 -0.057 0.000 1.494 343 H HN 0.390 8.667 8.280 -0.004 0.000 0.542 344 G N 3.036 111.868 108.800 0.053 0.000 2.848 344 G HA2 -0.418 3.558 3.960 0.026 0.000 0.246 344 G HA3 -0.418 3.557 3.960 0.025 0.000 0.246 344 G C -0.426 174.467 174.900 -0.012 0.000 1.374 344 G CA -0.016 45.096 45.100 0.021 0.000 0.982 344 G HN 0.354 8.675 8.290 0.052 0.000 0.563 345 R N 6.425 126.916 120.500 -0.014 0.000 4.556 345 R HA 0.020 4.356 4.340 -0.006 0.000 0.197 345 R C 0.272 176.546 176.300 -0.045 0.000 1.791 345 R CA -1.622 54.468 56.100 -0.016 0.000 1.526 345 R CB -1.274 29.023 30.300 -0.004 0.000 1.410 345 R HN 0.167 8.433 8.270 -0.008 0.000 0.826 346 G N 0.711 109.466 108.800 -0.075 0.000 2.476 346 G HA2 0.188 4.037 3.960 -0.186 0.000 0.286 346 G HA3 0.188 4.056 3.960 -0.154 0.000 0.286 346 G C -1.282 173.571 174.900 -0.078 0.000 1.177 346 G CA -1.532 43.490 45.100 -0.131 0.000 0.870 346 G HN -0.308 7.867 8.290 -0.065 0.077 0.528 347 G N -0.084 108.657 108.800 -0.098 0.000 2.832 347 G HA2 0.192 4.405 3.960 0.005 0.000 0.187 347 G HA3 0.192 4.159 3.960 0.011 0.000 0.187 347 G C -1.769 173.140 174.900 0.015 0.000 1.817 347 G CA 0.526 45.616 45.100 -0.016 0.000 0.896 347 G HN 0.160 8.344 8.290 -0.178 0.000 0.453 348 I N -0.648 119.939 120.570 0.028 0.000 2.560 348 I HA 0.500 4.831 4.170 0.031 -0.142 0.283 348 I C -2.564 173.538 176.117 -0.025 0.000 1.115 348 I CA -1.402 59.942 61.300 0.072 0.000 1.066 348 I CB 2.477 40.597 38.000 0.199 0.000 1.221 348 I HN 0.289 8.407 8.210 0.041 0.116 0.450 349 S N 10.229 125.677 115.700 -0.419 0.000 2.462 349 S HA 0.282 4.511 4.470 -0.402 0.000 0.294 349 S C -1.244 172.985 174.600 -0.618 0.000 1.144 349 S CA -0.339 57.471 58.200 -0.651 0.000 1.088 349 S CB 1.671 64.195 63.200 -1.126 0.000 1.009 349 S HN 1.016 8.874 8.310 -0.591 0.097 0.484 350 G N 2.353 110.901 108.800 -0.420 0.000 2.542 350 G HA2 0.788 3.995 3.960 -1.255 0.000 0.311 350 G HA3 0.788 4.440 3.960 -0.875 -0.217 0.311 350 G C -2.607 171.941 174.900 -0.586 0.000 1.298 350 G CA -1.004 43.615 45.100 -0.802 0.000 0.973 350 G HN 0.069 8.085 8.290 -0.273 0.111 0.487 351 Y N 2.400 122.505 120.300 -0.326 0.000 2.313 351 Y HA 0.352 4.848 4.550 -0.090 0.000 0.332 351 Y C 0.875 176.633 175.900 -0.237 0.000 1.071 351 Y CA -0.462 57.537 58.100 -0.168 0.000 1.169 351 Y CB 0.735 39.148 38.460 -0.079 0.000 1.192 351 Y HN 0.601 8.498 8.280 -0.466 0.103 0.487 352 T N 2.866 117.416 114.554 -0.007 0.000 3.309 352 T HA 0.097 4.423 4.350 -0.041 0.000 0.182 352 T C 0.310 174.973 174.700 -0.061 0.000 0.697 352 T CA 0.694 62.771 62.100 -0.038 0.000 2.501 352 T CB 0.618 69.461 68.868 -0.042 0.000 2.296 352 T HN 0.111 8.367 8.240 0.027 0.000 0.349 353 L N -0.524 120.653 121.223 -0.078 0.000 2.865 353 L HA 0.358 4.594 4.340 -0.173 0.000 0.167 353 L C 2.093 178.891 176.870 -0.119 0.000 1.135 353 L CA 1.919 56.685 54.840 -0.124 0.000 0.895 353 L CB 0.085 42.081 42.059 -0.106 0.000 1.643 353 L HN 0.235 8.426 8.230 -0.065 0.000 0.518 354 R N -0.111 120.337 120.500 -0.087 0.000 2.293 354 R HA -0.207 4.085 4.340 -0.080 0.000 0.219 354 R C 2.077 178.331 176.300 -0.077 0.000 1.091 354 R CA 2.724 58.779 56.100 -0.075 0.000 1.004 354 R CB -0.608 29.659 30.300 -0.056 0.000 0.865 354 R HN 0.257 8.483 8.270 -0.075 0.000 0.469 355 L N -2.888 118.286 121.223 -0.083 0.000 2.127 355 L HA -0.209 4.084 4.340 -0.079 0.000 0.211 355 L C 1.965 178.772 176.870 -0.105 0.000 1.089 355 L CA 2.738 57.524 54.840 -0.091 0.000 0.757 355 L CB -1.767 40.233 42.059 -0.099 0.000 0.899 355 L HN -0.308 7.807 8.230 -0.080 0.068 0.434 356 c N -4.361 114.168 118.600 -0.118 0.000 2.425 356 c HA -0.214 4.278 4.570 -0.130 0.000 0.277 356 c C 2.468 176.504 174.090 -0.090 0.000 1.280 356 c CA 1.824 58.081 56.329 -0.121 0.000 1.744 356 c CB -1.676 40.747 42.510 -0.145 0.000 1.989 356 c HN -0.074 8.051 8.230 -0.124 0.031 0.491 357 K N 0.750 121.104 120.400 -0.077 0.000 2.296 357 K HA -0.151 4.138 4.320 -0.052 0.000 0.200 357 K C 0.538 177.109 176.600 -0.050 0.000 1.048 357 K CA 2.095 58.348 56.287 -0.056 0.000 0.966 357 K CB -0.118 32.353 32.500 -0.048 0.000 0.754 357 K HN -0.549 7.633 8.250 -0.083 0.018 0.466 358 M N -2.154 117.412 119.600 -0.056 0.000 2.371 358 M HA 0.087 4.544 4.480 -0.039 0.000 0.246 358 M C -0.033 176.234 176.300 -0.056 0.000 1.103 358 M CA 0.140 55.411 55.300 -0.049 0.000 1.010 358 M CB 0.644 33.217 32.600 -0.046 0.000 1.457 358 M HN -0.705 7.391 8.290 -0.066 0.154 0.486 359 D N 1.702 122.059 120.400 -0.071 0.000 2.127 359 D HA -0.267 4.329 4.640 -0.102 -0.017 0.190 359 D C 0.353 176.615 176.300 -0.063 0.000 1.000 359 D CA 3.043 56.993 54.000 -0.084 0.000 0.839 359 D CB 0.455 41.199 40.800 -0.094 0.000 0.955 359 D HN -0.600 7.514 8.370 -0.073 0.212 0.446 360 N N -0.939 117.731 118.700 -0.050 0.000 2.800 360 N HA 0.174 5.018 4.740 -0.035 -0.125 0.240 360 N C -1.133 174.360 175.510 -0.028 0.000 1.096 360 N CA -0.288 52.740 53.050 -0.037 0.000 0.877 360 N CB 0.886 39.352 38.487 -0.034 0.000 1.138 360 N HN 0.058 8.408 8.380 -0.050 0.000 0.509 361 E N 0.000 120.185 120.200 -0.024 0.000 2.725 361 E HA 0.000 4.339 4.350 -0.019 0.000 0.291 361 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 361 E CB 0.000 29.691 29.700 -0.016 0.000 0.812 361 E HN 0.000 8.344 8.360 -0.026 0.000 0.440