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 2czn_1_A DATA FIRST_RESID 256 DATA SEQUENCE GPTTPVPVSG SLEVKVNDWG SGAEYDVTLN LDGQYDWTVK VKLAPGATVG DATA SEQUENCE SFWSANKQEG NGYVIFTPVS WNKGPTATFG FIVNGPQGDK VEEITLEING DATA SEQUENCE QVI 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 256 G HA2 0.000 nan 3.960 nan 0.000 0.244 256 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 256 G C 0.000 174.906 174.900 0.010 0.000 0.946 256 G CA 0.000 45.108 45.100 0.013 0.000 0.502 257 P HA 0.127 4.549 4.420 0.004 0.000 0.286 257 P C -0.283 177.020 177.300 0.005 0.000 1.293 257 P CA -1.052 62.051 63.100 0.005 0.000 0.770 257 P CB 0.821 32.523 31.700 0.002 0.000 1.206 258 T N 0.040 114.596 114.554 0.003 0.000 2.829 258 T HA -0.106 4.247 4.350 0.005 0.000 0.293 258 T C -0.681 174.022 174.700 0.005 0.000 0.970 258 T CA 1.254 63.356 62.100 0.004 0.000 1.168 258 T CB -0.217 68.652 68.868 0.001 0.000 0.911 258 T HN -0.008 8.233 8.240 0.002 0.000 0.535 259 T N 9.266 123.825 114.554 0.008 0.000 2.797 259 T HA 0.310 4.666 4.350 0.010 0.000 0.279 259 T C -1.728 172.979 174.700 0.012 0.000 0.991 259 T CA -2.027 60.080 62.100 0.011 0.000 0.979 259 T CB 1.318 70.195 68.868 0.016 0.000 0.943 259 T HN 0.010 8.255 8.240 0.009 0.000 0.444 260 P HA 0.228 4.654 4.420 0.010 0.000 0.274 260 P C -1.874 175.436 177.300 0.017 0.000 1.246 260 P CA -0.488 62.620 63.100 0.013 0.000 0.795 260 P CB 0.796 32.503 31.700 0.012 0.000 1.006 261 V N 1.249 121.172 119.914 0.016 0.000 2.547 261 V HA 0.339 4.472 4.120 0.021 0.000 0.299 261 V C -2.335 173.773 176.094 0.022 0.000 1.040 261 V CA -3.573 58.738 62.300 0.019 0.000 0.913 261 V CB 1.323 33.155 31.823 0.015 0.000 0.992 261 V HN -0.113 8.084 8.190 0.013 0.000 0.449 262 P HA 0.075 4.517 4.420 0.037 0.000 0.275 262 P C -1.470 175.846 177.300 0.027 0.000 1.228 262 P CA -0.685 62.435 63.100 0.033 0.000 0.786 262 P CB 1.000 32.725 31.700 0.041 0.000 0.927 263 V N 2.000 121.929 119.914 0.026 0.000 3.070 263 V HA 0.123 4.255 4.120 0.019 0.000 0.355 263 V C -0.561 175.542 176.094 0.016 0.000 1.400 263 V CA 0.386 62.696 62.300 0.018 0.000 1.170 263 V CB 0.215 32.043 31.823 0.009 0.000 1.169 263 V HN 0.094 8.301 8.190 0.030 0.000 0.554 264 S N 0.096 115.815 115.700 0.032 0.000 2.930 264 S HA 0.283 4.773 4.470 0.034 0.000 0.138 264 S C -1.115 173.541 174.600 0.095 0.000 0.769 264 S CA 0.184 58.405 58.200 0.034 0.000 0.888 264 S CB 1.204 64.392 63.200 -0.021 0.000 1.618 264 S HN 0.143 8.478 8.310 0.042 0.000 0.551 265 G N 2.022 110.887 108.800 0.107 0.000 2.355 265 G HA2 -0.096 4.077 3.960 0.144 0.000 0.619 265 G HA3 -0.096 3.956 3.960 0.153 0.000 0.619 265 G C -2.522 172.419 174.900 0.068 0.000 1.337 265 G CA 0.006 45.181 45.100 0.124 0.000 0.993 265 G HN -0.479 7.862 8.290 0.084 0.000 0.599 266 S N -1.083 114.640 115.700 0.039 0.000 2.595 266 S HA 0.383 4.868 4.470 0.025 0.000 0.281 266 S C -1.813 172.782 174.600 -0.008 0.000 1.117 266 S CA -1.170 57.038 58.200 0.015 0.000 0.873 266 S CB 2.702 65.903 63.200 0.003 0.000 1.108 266 S HN 0.295 8.523 8.310 0.030 0.100 0.477 267 L N 2.991 124.211 121.223 -0.006 0.000 2.562 267 L HA 0.652 5.195 4.340 -0.059 -0.238 0.266 267 L C -2.006 174.850 176.870 -0.023 0.000 0.949 267 L CA -0.184 54.644 54.840 -0.020 0.000 0.879 267 L CB 3.449 45.525 42.059 0.029 0.000 1.278 267 L HN 0.305 8.537 8.230 0.004 0.000 0.404 268 E N 6.559 126.727 120.200 -0.053 0.000 2.182 268 E HA 0.332 4.667 4.350 -0.025 0.000 0.258 268 E C -2.177 174.382 176.600 -0.069 0.000 0.879 268 E CA -1.234 55.138 56.400 -0.047 0.000 0.754 268 E CB 2.415 32.086 29.700 -0.049 0.000 1.162 268 E HN 0.848 9.040 8.360 -0.084 0.117 0.419 269 V N 4.932 124.820 119.914 -0.043 0.000 2.630 269 V HA 0.329 4.468 4.120 -0.115 -0.089 0.305 269 V C -0.404 175.662 176.094 -0.046 0.000 1.046 269 V CA -0.923 61.343 62.300 -0.056 0.000 0.934 269 V CB 2.051 33.878 31.823 0.007 0.000 1.003 269 V HN 0.422 8.602 8.190 -0.017 0.000 0.451 270 K N 5.381 125.736 120.400 -0.075 0.000 2.443 270 K HA 0.384 4.670 4.320 -0.057 0.000 0.251 270 K C -2.198 174.318 176.600 -0.140 0.000 0.972 270 K CA -1.077 55.163 56.287 -0.078 0.000 0.833 270 K CB 3.757 36.216 32.500 -0.069 0.000 1.317 270 K HN -0.003 8.073 8.250 -0.106 0.110 0.441 271 V N -0.613 119.201 119.914 -0.166 0.000 2.808 271 V HA 0.371 4.324 4.120 -0.485 -0.125 0.308 271 V C -1.510 174.443 176.094 -0.234 0.000 1.099 271 V CA -1.869 60.221 62.300 -0.349 0.000 0.920 271 V CB 3.425 35.006 31.823 -0.404 0.000 1.014 271 V HN 0.106 8.229 8.190 -0.113 0.000 0.425 272 N N 5.827 124.400 118.700 -0.212 0.000 2.504 272 N HA 0.151 4.870 4.740 -0.034 0.000 0.280 272 N C -1.663 173.889 175.510 0.069 0.000 1.052 272 N CA -0.735 52.309 53.050 -0.011 0.000 0.887 272 N CB 1.956 40.493 38.487 0.083 0.000 1.323 272 N HN 0.016 8.103 8.380 -0.312 0.106 0.509 273 D N 5.796 126.158 120.400 -0.062 0.000 2.177 273 D HA 0.384 4.742 4.640 -0.692 -0.133 0.247 273 D C -0.404 175.888 176.300 -0.015 0.000 1.063 273 D CA 0.219 54.058 54.000 -0.267 0.000 0.867 273 D CB 1.086 41.727 40.800 -0.266 0.000 1.168 273 D HN 0.276 8.606 8.370 -0.066 0.000 0.445 274 W N 1.454 122.749 121.300 -0.008 0.000 2.771 274 W HA 0.450 5.109 4.660 -0.001 0.000 0.412 274 W C 0.157 176.687 176.519 0.019 0.000 0.965 274 W CA -2.131 55.217 57.345 0.005 0.000 2.045 274 W CB 0.044 29.510 29.460 0.010 0.000 1.176 274 W HN 0.571 7.955 8.180 -1.327 0.000 0.634 275 G N 2.266 110.891 108.800 -0.291 0.000 5.353 275 G HA2 -0.645 3.254 3.960 -0.159 0.000 0.283 275 G HA3 -0.645 3.295 3.960 -0.034 0.000 0.283 275 G C 0.656 175.421 174.900 -0.225 0.000 1.457 275 G CA 0.912 45.910 45.100 -0.170 0.000 0.951 275 G HN -0.399 7.565 8.290 -0.430 0.068 0.731 276 S N 4.495 120.182 115.700 -0.022 0.000 2.440 276 S HA -0.309 4.210 4.470 0.081 0.000 0.240 276 S C -0.368 174.238 174.600 0.011 0.000 1.014 276 S CA 3.074 61.343 58.200 0.115 0.000 0.980 276 S CB 0.332 63.764 63.200 0.387 0.000 0.775 276 S HN -0.210 8.159 8.310 0.154 0.033 0.499 277 G N -5.825 102.555 108.800 -0.700 0.000 2.559 277 G HA2 0.378 4.248 3.960 -0.298 0.000 0.291 277 G HA3 0.378 4.480 3.960 0.237 0.000 0.291 277 G C -3.190 170.329 174.900 -2.303 0.000 1.424 277 G CA -0.386 44.277 45.100 -0.729 0.000 0.786 277 G HN -1.004 6.286 8.290 -1.600 0.041 0.485 278 A N -2.642 119.430 122.820 -1.246 0.000 2.414 278 A HA 0.703 4.237 4.320 -1.524 -0.129 0.306 278 A C -2.394 175.030 177.584 -0.266 0.000 1.054 278 A CA -1.674 49.753 52.037 -1.016 0.000 0.724 278 A CB 3.371 22.239 19.000 -0.220 0.000 1.267 278 A HN 0.486 8.437 8.150 -0.331 0.000 0.418 279 E N 1.738 121.829 120.200 -0.182 0.000 2.242 279 E HA 0.343 4.876 4.350 0.130 -0.105 0.275 279 E C -1.238 174.801 176.600 -0.935 0.000 1.002 279 E CA -1.345 54.984 56.400 -0.118 0.000 0.841 279 E CB 2.917 32.733 29.700 0.194 0.000 1.109 279 E HN 0.287 8.415 8.360 -0.168 0.132 0.394 280 Y N 1.615 121.529 120.300 -0.643 0.000 2.541 280 Y HA 0.369 4.841 4.550 -0.431 -0.181 0.350 280 Y C -0.583 174.947 175.900 -0.618 0.000 1.075 280 Y CA -1.214 56.408 58.100 -0.796 0.000 1.302 280 Y CB 1.096 38.433 38.460 -1.871 0.000 1.094 280 Y HN 0.488 8.461 8.280 -0.513 0.000 0.579 281 D N 2.298 122.549 120.400 -0.249 0.000 2.382 281 D HA 0.113 4.736 4.640 -0.202 -0.104 0.240 281 D C -0.917 175.164 176.300 -0.365 0.000 1.146 281 D CA 1.815 55.683 54.000 -0.221 0.000 0.897 281 D CB 2.066 42.818 40.800 -0.081 0.000 1.197 281 D HN 0.471 8.628 8.370 -0.209 0.087 0.432 282 V N 1.842 121.377 119.914 -0.631 0.000 2.629 282 V HA 0.210 4.102 4.120 -0.380 0.000 0.263 282 V C -1.128 174.625 176.094 -0.568 0.000 0.959 282 V CA -1.470 60.394 62.300 -0.727 0.000 0.869 282 V CB 0.360 31.231 31.823 -1.587 0.000 1.060 282 V HN 1.013 8.740 8.190 -0.629 0.085 0.474 283 T N 9.880 124.261 114.554 -0.289 0.000 2.729 283 T HA 0.140 4.365 4.350 -0.207 0.000 0.296 283 T C -1.602 172.974 174.700 -0.206 0.000 0.928 283 T CA 0.185 62.161 62.100 -0.207 0.000 1.045 283 T CB -0.470 68.323 68.868 -0.125 0.000 0.902 283 T HN 0.851 8.859 8.240 -0.223 0.099 0.500 284 L N 7.782 128.829 121.223 -0.293 0.000 2.325 284 L HA 0.565 4.983 4.340 -0.194 -0.195 0.278 284 L C -1.053 175.671 176.870 -0.244 0.000 1.023 284 L CA -1.230 53.421 54.840 -0.315 0.000 0.811 284 L CB 3.273 44.929 42.059 -0.673 0.000 1.249 284 L HN 0.523 8.433 8.230 -0.341 0.116 0.431 285 N N 3.274 121.889 118.700 -0.142 0.000 2.448 285 N HA 0.344 5.107 4.740 -0.100 -0.083 0.279 285 N C -1.710 173.781 175.510 -0.032 0.000 1.025 285 N CA -0.325 52.675 53.050 -0.083 0.000 0.898 285 N CB 2.083 40.544 38.487 -0.043 0.000 1.303 285 N HN 0.613 8.813 8.380 -0.105 0.117 0.495 286 L N 2.004 123.198 121.223 -0.049 0.000 2.323 286 L HA 0.332 4.767 4.340 0.159 0.000 0.265 286 L C -1.043 175.798 176.870 -0.047 0.000 1.012 286 L CA -1.440 53.410 54.840 0.016 0.000 0.820 286 L CB 2.736 44.747 42.059 -0.080 0.000 1.334 286 L HN 0.806 8.830 8.230 -0.093 0.151 0.427 287 D N 0.090 120.561 120.400 0.119 0.000 2.519 287 D HA 0.004 4.662 4.640 0.029 0.000 0.238 287 D C -0.798 175.481 176.300 -0.035 0.000 1.192 287 D CA -1.004 53.049 54.000 0.089 0.000 0.835 287 D CB -0.291 40.639 40.800 0.216 0.000 0.975 287 D HN 0.249 8.882 8.370 0.438 0.000 0.490 288 G N -2.793 105.702 108.800 -0.509 0.000 2.367 288 G HA2 -0.160 3.666 3.960 -0.223 0.000 0.272 288 G HA3 -0.160 3.613 3.960 -0.312 0.000 0.272 288 G C -2.646 171.733 174.900 -0.870 0.000 1.271 288 G CA -0.272 44.505 45.100 -0.539 0.000 0.893 288 G HN -0.946 6.883 8.290 -0.589 0.107 0.485 289 Q N 2.258 121.774 119.800 -0.473 0.000 2.503 289 Q HA 0.548 5.199 4.340 -0.173 -0.415 0.227 289 Q C -1.162 174.893 176.000 0.090 0.000 1.109 289 Q CA -0.810 54.883 55.803 -0.185 0.000 0.922 289 Q CB 0.360 29.105 28.738 0.011 0.000 1.249 289 Q HN 0.085 8.250 8.270 -0.174 0.000 0.530 290 Y N 4.473 124.875 120.300 0.169 0.000 2.429 290 Y HA 0.139 4.750 4.550 0.100 0.000 0.342 290 Y C -0.582 175.429 175.900 0.185 0.000 1.004 290 Y CA -3.573 54.623 58.100 0.158 0.000 1.075 290 Y CB 2.255 40.818 38.460 0.171 0.000 1.214 290 Y HN -0.384 7.796 8.280 -0.167 0.000 0.455 291 D N 3.755 124.290 120.400 0.224 0.000 2.383 291 D HA 0.054 4.596 4.640 -0.164 0.000 0.245 291 D C -1.148 175.173 176.300 0.034 0.000 1.263 291 D CA 0.097 54.092 54.000 -0.008 0.000 0.936 291 D CB -0.666 40.110 40.800 -0.039 0.000 1.053 291 D HN 0.177 8.675 8.370 0.214 0.000 0.507 292 W N 1.689 123.039 121.300 0.083 0.000 2.308 292 W HA 0.201 4.918 4.660 0.095 0.000 0.311 292 W C -1.630 174.921 176.519 0.054 0.000 1.088 292 W CA -2.401 54.999 57.345 0.092 0.000 1.309 292 W CB 0.237 29.777 29.460 0.133 0.000 1.229 292 W HN -0.408 7.386 8.180 -0.644 0.000 0.427 293 T N 7.820 122.441 114.554 0.113 0.000 2.756 293 T HA 0.645 5.136 4.350 -0.154 -0.233 0.290 293 T C -0.604 174.197 174.700 0.168 0.000 0.985 293 T CA -0.799 61.303 62.100 0.002 0.000 0.955 293 T CB 0.670 69.493 68.868 -0.074 0.000 0.930 293 T HN 0.466 8.693 8.240 0.145 0.100 0.451 294 V N 8.120 128.199 119.914 0.275 0.000 2.348 294 V HA 0.230 4.668 4.120 0.341 -0.114 0.270 294 V C -0.905 175.327 176.094 0.231 0.000 1.037 294 V CA -1.618 60.923 62.300 0.402 0.000 0.872 294 V CB -0.176 32.140 31.823 0.821 0.000 1.002 294 V HN 1.070 9.285 8.190 0.227 0.111 0.464 295 K N 8.908 129.373 120.400 0.108 0.000 2.172 295 K HA 0.489 4.883 4.320 -0.156 -0.167 0.276 295 K C -1.645 174.959 176.600 0.006 0.000 1.013 295 K CA -0.889 55.376 56.287 -0.037 0.000 0.913 295 K CB 2.105 34.563 32.500 -0.069 0.000 1.055 295 K HN 0.294 8.618 8.250 0.123 0.000 0.461 296 V N 7.677 127.534 119.914 -0.094 0.000 2.419 296 V HA 0.525 4.842 4.120 0.022 -0.184 0.287 296 V C -0.941 175.093 176.094 -0.100 0.000 1.017 296 V CA -1.308 60.952 62.300 -0.066 0.000 0.844 296 V CB 2.466 34.219 31.823 -0.118 0.000 1.011 296 V HN 0.993 8.941 8.190 -0.225 0.107 0.429 297 K N 6.467 126.844 120.400 -0.038 0.000 2.412 297 K HA -0.056 4.504 4.320 0.400 0.000 0.281 297 K C -0.580 176.083 176.600 0.104 0.000 1.027 297 K CA -0.284 56.083 56.287 0.132 0.000 0.989 297 K CB 0.070 32.555 32.500 -0.026 0.000 0.935 297 K HN 0.209 8.429 8.250 -0.051 0.000 0.475 298 L N 2.683 123.983 121.223 0.127 0.000 2.439 298 L HA 0.019 4.391 4.340 -0.070 -0.074 0.259 298 L C -0.182 176.694 176.870 0.011 0.000 1.129 298 L CA -0.695 54.130 54.840 -0.024 0.000 0.803 298 L CB 0.972 42.965 42.059 -0.109 0.000 1.161 298 L HN 0.789 9.051 8.230 0.270 0.130 0.462 299 A N 0.117 122.935 122.820 -0.004 0.000 2.364 299 A HA 0.067 4.403 4.320 0.025 0.000 0.258 299 A C -1.600 175.979 177.584 -0.008 0.000 1.131 299 A CA -1.150 50.892 52.037 0.010 0.000 0.800 299 A CB -0.934 18.074 19.000 0.013 0.000 1.086 299 A HN 0.790 8.823 8.150 -0.015 0.108 0.508 300 P HA -0.203 4.205 4.420 -0.020 0.000 0.252 300 P C -0.640 176.645 177.300 -0.026 0.000 1.694 300 P CA 0.643 63.734 63.100 -0.014 0.000 1.163 300 P CB -2.150 29.548 31.700 -0.003 0.000 1.934 301 G N 1.390 110.163 108.800 -0.045 0.000 2.151 301 G HA2 -0.299 3.628 3.960 -0.056 0.000 0.140 301 G HA3 -0.299 3.644 3.960 -0.029 0.000 0.140 301 G C -1.810 173.068 174.900 -0.037 0.000 1.020 301 G CA -0.257 44.817 45.100 -0.043 0.000 0.688 301 G HN 0.445 8.668 8.290 -0.062 0.030 0.500 302 A N 0.123 122.917 122.820 -0.044 0.000 2.306 302 A HA 0.906 5.469 4.320 -0.006 -0.248 0.330 302 A C -2.020 175.532 177.584 -0.053 0.000 1.146 302 A CA -1.545 50.476 52.037 -0.027 0.000 0.827 302 A CB 2.601 21.593 19.000 -0.014 0.000 1.178 302 A HN -0.388 7.639 8.150 -0.056 0.090 0.490 303 T N -3.045 111.498 114.554 -0.019 0.000 2.956 303 T HA 0.302 4.589 4.350 -0.105 0.000 0.312 303 T C -0.671 174.043 174.700 0.023 0.000 1.151 303 T CA -1.465 60.608 62.100 -0.044 0.000 1.024 303 T CB 3.022 71.864 68.868 -0.043 0.000 1.140 303 T HN -0.352 7.980 8.240 0.022 -0.078 0.473 304 V N 4.743 124.644 119.914 -0.022 0.000 2.655 304 V HA -0.308 4.119 4.120 0.273 -0.144 0.300 304 V C -0.137 176.045 176.094 0.147 0.000 1.044 304 V CA 1.674 64.036 62.300 0.104 0.000 1.095 304 V CB 0.532 32.323 31.823 -0.053 0.000 0.952 304 V HN 0.627 8.744 8.190 -0.121 0.000 0.485 305 G N 6.263 115.225 108.800 0.269 0.000 2.834 305 G HA2 0.306 4.388 3.960 0.203 0.000 0.198 305 G HA3 0.306 4.417 3.960 0.253 0.000 0.198 305 G C -1.101 174.014 174.900 0.358 0.000 1.070 305 G CA 0.002 45.259 45.100 0.262 0.000 0.771 305 G HN 1.110 9.486 8.290 0.357 0.128 0.601 306 S N 2.683 118.616 115.700 0.387 0.000 2.561 306 S HA 0.415 5.114 4.470 0.381 0.000 0.303 306 S C -1.780 172.985 174.600 0.275 0.000 1.110 306 S CA -0.385 58.021 58.200 0.343 0.000 1.034 306 S CB 1.728 65.060 63.200 0.221 0.000 1.010 306 S HN -0.560 7.978 8.310 0.380 0.000 0.482 307 F N -0.681 119.230 119.950 -0.065 0.000 2.685 307 F HA 0.955 5.051 4.527 -0.865 -0.088 0.315 307 F C -2.058 173.703 175.800 -0.064 0.000 1.126 307 F CA -2.313 55.505 58.000 -0.304 0.000 0.950 307 F CB 3.717 42.798 39.000 0.135 0.000 1.360 307 F HN 0.039 8.317 8.300 -0.037 0.000 0.469 308 W N -3.267 118.170 121.300 0.228 0.000 3.059 308 W HA 0.319 4.935 4.660 -0.074 0.000 0.329 308 W C -1.811 174.881 176.519 0.288 0.000 1.246 308 W CA -0.802 56.609 57.345 0.110 0.000 1.190 308 W CB 0.536 30.050 29.460 0.091 0.000 1.423 308 W HN 0.270 8.215 8.180 -0.393 0.000 0.571 309 S N -0.769 115.268 115.700 0.562 0.000 3.476 309 S HA -0.444 4.000 4.470 -0.045 0.000 0.309 309 S C -1.925 172.839 174.600 0.274 0.000 1.222 309 S CA 1.313 59.718 58.200 0.342 0.000 0.922 309 S CB -0.643 62.920 63.200 0.606 0.000 1.023 309 S HN 0.411 9.027 8.310 0.511 0.000 0.591 310 A N -4.675 118.291 122.820 0.243 0.000 2.583 310 A HA 0.253 4.734 4.320 -0.069 -0.203 0.298 310 A C -2.095 175.602 177.584 0.189 0.000 1.055 310 A CA -0.905 51.186 52.037 0.091 0.000 0.714 310 A CB 3.022 21.965 19.000 -0.095 0.000 1.277 310 A HN -0.615 7.662 8.150 0.286 0.044 0.406 311 N N 1.409 120.112 118.700 0.006 0.000 2.442 311 N HA -0.064 4.839 4.740 0.272 0.000 0.265 311 N C -0.817 174.663 175.510 -0.049 0.000 1.138 311 N CA 0.521 53.613 53.050 0.069 0.000 0.956 311 N CB 1.342 39.782 38.487 -0.079 0.000 1.067 311 N HN 0.108 8.280 8.380 -0.177 0.102 0.474 312 K N 5.413 125.713 120.400 -0.166 0.000 2.172 312 K HA 0.619 4.773 4.320 -0.689 -0.247 0.276 312 K C -0.972 175.291 176.600 -0.563 0.000 1.013 312 K CA -0.903 55.000 56.287 -0.639 0.000 0.913 312 K CB 1.688 33.304 32.500 -1.472 0.000 1.055 312 K HN 0.326 8.604 8.250 0.047 0.000 0.461 313 Q N 3.858 123.300 119.800 -0.596 0.000 2.495 313 Q HA 0.235 4.381 4.340 -0.323 0.000 0.283 313 Q C -2.144 173.616 176.000 -0.399 0.000 1.097 313 Q CA -1.650 53.909 55.803 -0.407 0.000 0.836 313 Q CB 4.230 32.760 28.738 -0.345 0.000 1.426 313 Q HN 0.248 8.028 8.270 -0.804 0.008 0.459 314 E N -0.294 119.739 120.200 -0.278 0.000 2.316 314 E HA 0.293 4.680 4.350 -0.282 -0.207 0.254 314 E C -0.266 176.231 176.600 -0.172 0.000 0.902 314 E CA -0.469 55.786 56.400 -0.242 0.000 0.801 314 E CB 1.428 31.001 29.700 -0.212 0.000 1.270 314 E HN 0.203 8.425 8.360 -0.231 0.000 0.414 315 G N 1.498 110.226 108.800 -0.120 0.000 3.639 315 G HA2 0.108 4.044 3.960 -0.040 0.000 0.279 315 G HA3 0.108 4.155 3.960 0.146 0.000 0.279 315 G C -0.965 173.869 174.900 -0.110 0.000 1.312 315 G CA -0.542 44.556 45.100 -0.003 0.000 1.355 315 G HN -0.229 7.874 8.290 -0.122 0.114 0.595 316 N N -2.007 116.545 118.700 -0.247 0.000 2.525 316 N HA -0.352 4.220 4.740 -0.280 0.000 0.283 316 N C -0.767 174.273 175.510 -0.784 0.000 1.259 316 N CA 0.428 53.266 53.050 -0.354 0.000 0.689 316 N CB -0.778 37.581 38.487 -0.214 0.000 0.899 316 N HN -0.269 7.890 8.380 -0.205 0.098 0.541 317 G N -6.623 101.736 108.800 -0.734 0.000 2.176 317 G HA2 -0.324 3.334 3.960 -0.504 0.000 0.232 317 G HA3 -0.324 2.928 3.960 -1.181 0.000 0.232 317 G C -2.246 172.068 174.900 -0.978 0.000 0.986 317 G CA 0.215 44.759 45.100 -0.927 0.000 0.643 317 G HN 0.058 8.064 8.290 -0.473 0.000 0.522 318 Y N -3.479 116.717 120.300 -0.173 0.000 2.974 318 Y HA 0.762 5.370 4.550 -0.235 -0.199 0.310 318 Y C -1.517 174.187 175.900 -0.326 0.000 1.551 318 Y CA -2.307 55.654 58.100 -0.231 0.000 1.084 318 Y CB 3.042 41.386 38.460 -0.192 0.000 1.446 318 Y HN -0.755 7.094 8.280 -0.616 0.061 0.472 319 V N -3.527 116.237 119.914 -0.249 0.000 3.225 319 V HA 0.339 4.288 4.120 -0.444 -0.095 0.293 319 V C -2.123 173.541 176.094 -0.717 0.000 1.405 319 V CA -1.303 60.673 62.300 -0.541 0.000 1.038 319 V CB 5.024 36.412 31.823 -0.726 0.000 1.123 319 V HN -0.068 8.015 8.190 -0.179 0.000 0.447 320 I N 0.809 120.870 120.570 -0.849 0.000 2.689 320 I HA 0.678 4.682 4.170 -0.597 -0.193 0.299 320 I C -0.943 174.559 176.117 -1.025 0.000 1.059 320 I CA -2.516 58.333 61.300 -0.750 0.000 1.055 320 I CB 3.247 41.001 38.000 -0.410 0.000 1.243 320 I HN -0.285 7.433 8.210 -0.785 0.021 0.425 321 F N 3.553 123.326 119.950 -0.295 0.000 2.493 321 F HA 0.770 5.271 4.527 -0.478 -0.261 0.329 321 F C -0.247 175.187 175.800 -0.611 0.000 1.126 321 F CA -1.941 55.732 58.000 -0.546 0.000 0.937 321 F CB 3.280 41.638 39.000 -1.072 0.000 1.146 321 F HN 0.636 8.664 8.300 -0.262 0.114 0.442 322 T N -1.584 112.651 114.554 -0.533 0.000 2.907 322 T HA 0.827 4.703 4.350 -1.161 -0.223 0.290 322 T C -1.918 172.092 174.700 -1.150 0.000 1.066 322 T CA -4.065 57.491 62.100 -0.907 0.000 1.012 322 T CB 1.704 70.251 68.868 -0.535 0.000 1.184 322 T HN 0.081 8.182 8.240 -0.377 -0.087 0.522 323 P HA -0.012 4.244 4.420 -0.365 -0.054 0.271 323 P C -0.621 176.427 177.300 -0.420 0.000 1.233 323 P CA -0.214 62.428 63.100 -0.764 0.000 0.764 323 P CB 0.094 31.449 31.700 -0.574 0.000 0.825 324 V N 0.555 120.242 119.914 -0.378 0.000 2.306 324 V HA -0.248 3.730 4.120 -0.237 0.000 0.123 324 V C 0.679 176.590 176.094 -0.305 0.000 0.760 324 V CA 1.103 63.188 62.300 -0.359 0.000 1.372 324 V CB -0.572 30.929 31.823 -0.537 0.000 0.833 324 V HN -0.135 7.838 8.190 -0.361 0.000 0.401 325 S N -3.799 111.704 115.700 -0.329 0.000 2.511 325 S HA 0.096 4.550 4.470 -0.028 0.000 0.214 325 S C -0.393 174.251 174.600 0.073 0.000 0.997 325 S CA 2.034 60.210 58.200 -0.040 0.000 0.908 325 S CB 0.900 64.197 63.200 0.163 0.000 0.803 325 S HN 0.066 8.071 8.310 -0.509 0.000 0.504 326 W N -4.385 116.972 121.300 0.095 0.000 2.055 326 W HA 0.292 5.000 4.660 0.080 0.000 0.293 326 W C -1.811 174.796 176.519 0.147 0.000 0.886 326 W CA -0.518 56.886 57.345 0.098 0.000 1.384 326 W CB -0.200 29.307 29.460 0.078 0.000 1.068 326 W HN -0.381 7.113 8.180 -1.143 0.000 0.513 327 N N 2.539 121.124 118.700 -0.192 0.000 2.453 327 N HA 0.119 4.993 4.740 0.225 0.000 0.270 327 N C -0.915 174.821 175.510 0.378 0.000 1.195 327 N CA 0.090 53.183 53.050 0.072 0.000 0.902 327 N CB 0.313 38.707 38.487 -0.155 0.000 1.186 327 N HN 0.017 8.108 8.380 -0.482 0.000 0.510 328 K N -3.434 117.120 120.400 0.257 0.000 2.402 328 K HA 0.345 5.062 4.320 0.663 0.000 0.203 328 K C 0.547 177.265 176.600 0.197 0.000 1.077 328 K CA -0.232 56.244 56.287 0.314 0.000 1.051 328 K CB 0.811 33.364 32.500 0.089 0.000 0.907 328 K HN -0.233 8.044 8.250 0.172 0.076 0.554 329 G N 1.566 110.445 108.800 0.132 0.000 2.335 329 G HA2 -0.069 3.885 3.960 -0.010 0.000 0.285 329 G HA3 -0.069 3.918 3.960 0.045 0.000 0.285 329 G C -1.562 173.291 174.900 -0.079 0.000 1.448 329 G CA -0.201 44.913 45.100 0.023 0.000 1.070 329 G HN -0.238 8.153 8.290 0.170 0.000 0.564 330 P HA 0.115 4.499 4.420 -0.328 -0.161 0.249 330 P C -1.495 175.743 177.300 -0.104 0.000 1.241 330 P CA 0.324 63.320 63.100 -0.174 0.000 0.781 330 P CB 0.206 31.837 31.700 -0.114 0.000 1.088 331 T N -0.573 113.941 114.554 -0.067 0.000 3.435 331 T HA 0.296 4.728 4.350 -0.136 -0.163 0.344 331 T C -2.173 172.490 174.700 -0.062 0.000 1.211 331 T CA 0.392 62.443 62.100 -0.082 0.000 1.104 331 T CB 3.398 72.246 68.868 -0.034 0.000 1.196 331 T HN -0.786 7.330 8.240 -0.028 0.107 0.471 332 A N 5.721 128.412 122.820 -0.214 0.000 2.476 332 A HA 0.497 4.865 4.320 0.073 -0.004 0.280 332 A C -2.134 175.314 177.584 -0.226 0.000 1.081 332 A CA -0.178 51.766 52.037 -0.154 0.000 0.753 332 A CB 2.471 21.352 19.000 -0.199 0.000 1.248 332 A HN 0.559 8.392 8.150 -0.337 0.115 0.424 333 T N 6.526 121.090 114.554 0.017 0.000 2.767 333 T HA 0.620 5.072 4.350 -0.131 -0.181 0.284 333 T C -0.991 173.862 174.700 0.255 0.000 0.973 333 T CA -0.515 61.597 62.100 0.020 0.000 0.996 333 T CB 1.040 69.923 68.868 0.025 0.000 0.927 333 T HN 0.137 8.449 8.240 0.119 0.000 0.456 334 F N 4.332 124.377 119.950 0.157 0.000 2.706 334 F HA 0.795 5.744 4.527 0.571 -0.079 0.328 334 F C -2.783 173.132 175.800 0.192 0.000 1.123 334 F CA -2.689 55.504 58.000 0.320 0.000 0.978 334 F CB 3.151 42.334 39.000 0.306 0.000 1.404 334 F HN 0.501 8.505 8.300 -0.323 0.102 0.497 335 G N -3.939 104.881 108.800 0.032 0.000 2.692 335 G HA2 0.571 4.369 3.960 -0.526 0.000 0.291 335 G HA3 0.571 4.419 3.960 -0.186 0.000 0.291 335 G C -3.309 171.218 174.900 -0.622 0.000 1.423 335 G CA -0.557 44.286 45.100 -0.428 0.000 0.843 335 G HN -0.253 8.076 8.290 0.065 0.000 0.486 336 F N -3.188 116.501 119.950 -0.435 0.000 2.619 336 F HA 0.997 5.622 4.527 -0.169 -0.199 0.308 336 F C -3.063 172.816 175.800 0.132 0.000 1.097 336 F CA -2.489 55.433 58.000 -0.130 0.000 0.953 336 F CB 3.614 42.679 39.000 0.108 0.000 1.287 336 F HN -0.180 7.633 8.300 -0.635 0.107 0.446 337 I N 1.264 122.095 120.570 0.434 0.000 2.418 337 I HA 0.712 5.416 4.170 0.493 -0.238 0.287 337 I C -1.429 175.058 176.117 0.616 0.000 1.008 337 I CA -2.356 59.256 61.300 0.521 0.000 1.104 337 I CB 2.723 41.004 38.000 0.468 0.000 1.264 337 I HN 0.827 9.211 8.210 0.454 0.098 0.438 338 V N 7.386 127.678 119.914 0.629 0.000 2.837 338 V HA 0.472 4.923 4.120 0.317 -0.140 0.310 338 V C -1.198 175.039 176.094 0.237 0.000 1.059 338 V CA -1.726 60.801 62.300 0.379 0.000 1.004 338 V CB 2.635 34.641 31.823 0.305 0.000 1.045 338 V HN 0.320 8.972 8.190 0.770 0.000 0.465 339 N N 1.755 120.546 118.700 0.151 0.000 2.346 339 N HA 0.338 5.121 4.740 0.070 0.000 0.289 339 N C -1.119 174.417 175.510 0.044 0.000 1.027 339 N CA -0.646 52.463 53.050 0.099 0.000 0.864 339 N CB 3.485 42.054 38.487 0.136 0.000 1.370 339 N HN 0.248 8.676 8.380 0.128 0.029 0.481 340 G N 2.011 110.817 108.800 0.010 0.000 2.623 340 G HA2 0.152 4.116 3.960 0.007 0.000 0.085 340 G HA3 0.152 4.112 3.960 -0.000 0.000 0.085 340 G C -3.045 171.846 174.900 -0.016 0.000 1.116 340 G CA 0.673 45.773 45.100 0.000 0.000 1.200 340 G HN 0.154 8.435 8.290 -0.014 0.000 0.556 341 P HA 0.181 4.591 4.420 -0.016 0.000 0.274 341 P C -1.507 175.766 177.300 -0.044 0.000 1.260 341 P CA -0.861 62.227 63.100 -0.021 0.000 0.793 341 P CB 0.486 32.180 31.700 -0.011 0.000 1.048 342 Q N -1.604 118.171 119.800 -0.042 0.000 2.256 342 Q HA 0.011 4.285 4.340 -0.110 0.000 0.254 342 Q C 1.266 177.235 176.000 -0.052 0.000 0.916 342 Q CA -0.041 55.723 55.803 -0.065 0.000 0.932 342 Q CB 0.347 29.060 28.738 -0.043 0.000 1.207 342 Q HN 0.151 8.405 8.270 -0.026 0.000 0.426 343 G N 5.815 114.571 108.800 -0.073 0.000 2.780 343 G HA2 -0.264 3.667 3.960 -0.049 0.000 0.237 343 G HA3 -0.264 3.682 3.960 -0.023 0.000 0.237 343 G C -1.608 173.279 174.900 -0.021 0.000 1.965 343 G CA -0.258 44.816 45.100 -0.042 0.000 1.577 343 G HN 0.401 8.618 8.290 -0.121 0.000 0.543 344 D N 2.579 122.987 120.400 0.012 0.000 2.375 344 D HA 0.112 4.816 4.640 0.107 0.000 0.247 344 D C -0.673 175.669 176.300 0.069 0.000 1.061 344 D CA -0.821 53.218 54.000 0.066 0.000 0.834 344 D CB 1.045 41.881 40.800 0.059 0.000 1.247 344 D HN -0.147 8.226 8.370 0.005 0.000 0.489 345 K N 0.606 121.084 120.400 0.129 0.000 2.501 345 K HA 0.168 4.512 4.320 0.040 0.000 0.204 345 K C -1.965 174.656 176.600 0.035 0.000 1.067 345 K CA -0.360 55.972 56.287 0.076 0.000 1.060 345 K CB 1.889 34.443 32.500 0.089 0.000 0.873 345 K HN 0.011 8.407 8.250 0.244 0.000 0.540 346 V N -0.578 119.357 119.914 0.035 0.000 2.525 346 V HA 0.148 4.268 4.120 -0.051 -0.030 0.299 346 V C -0.821 175.291 176.094 0.030 0.000 1.034 346 V CA -2.390 59.889 62.300 -0.034 0.000 0.863 346 V CB 2.053 33.758 31.823 -0.198 0.000 0.999 346 V HN -0.491 7.761 8.190 0.103 0.000 0.423 347 E N 7.596 127.818 120.200 0.036 0.000 2.070 347 E HA -0.212 4.165 4.350 0.045 0.000 0.197 347 E C -0.084 176.541 176.600 0.040 0.000 1.004 347 E CA 2.421 58.848 56.400 0.045 0.000 0.805 347 E CB 0.704 30.441 29.700 0.060 0.000 0.744 347 E HN 0.202 8.411 8.360 0.038 0.174 0.451 348 E N -6.795 113.426 120.200 0.036 0.000 2.389 348 E HA 0.165 4.560 4.350 0.076 0.000 0.281 348 E C -2.640 174.001 176.600 0.067 0.000 1.111 348 E CA -0.634 55.797 56.400 0.052 0.000 0.869 348 E CB 2.365 32.079 29.700 0.023 0.000 1.259 348 E HN -0.559 7.816 8.360 0.025 0.000 0.434 349 I N 2.262 122.900 120.570 0.113 0.000 2.420 349 I HA 0.417 4.813 4.170 0.157 -0.132 0.282 349 I C -0.435 175.765 176.117 0.139 0.000 1.019 349 I CA -0.904 60.496 61.300 0.166 0.000 1.130 349 I CB 1.263 39.419 38.000 0.261 0.000 1.262 349 I HN 0.228 8.505 8.210 0.111 0.000 0.454 350 T N 6.757 121.378 114.554 0.113 0.000 2.925 350 T HA 0.351 4.756 4.350 0.091 0.000 0.285 350 T C -1.608 173.177 174.700 0.142 0.000 1.021 350 T CA -1.492 60.666 62.100 0.095 0.000 1.042 350 T CB 2.394 71.285 68.868 0.038 0.000 1.037 350 T HN 0.691 8.988 8.240 0.095 0.000 0.481 351 L N 2.076 123.382 121.223 0.138 0.000 2.296 351 L HA 0.304 4.792 4.340 0.246 0.000 0.286 351 L C -2.108 174.846 176.870 0.139 0.000 1.023 351 L CA -0.653 54.296 54.840 0.182 0.000 0.812 351 L CB 2.013 44.178 42.059 0.176 0.000 1.223 351 L HN 0.697 8.993 8.230 0.109 0.000 0.421 352 E N 7.317 127.605 120.200 0.147 0.000 2.283 352 E HA 0.535 5.049 4.350 0.084 -0.114 0.258 352 E C -1.402 175.266 176.600 0.114 0.000 0.893 352 E CA -1.336 55.122 56.400 0.097 0.000 0.798 352 E CB 3.151 32.878 29.700 0.046 0.000 1.242 352 E HN 0.836 9.206 8.360 0.186 0.102 0.414 353 I N 7.354 127.999 120.570 0.125 0.000 2.301 353 I HA 0.125 4.582 4.170 0.163 -0.190 0.292 353 I C 0.333 176.488 176.117 0.063 0.000 1.046 353 I CA -0.323 61.060 61.300 0.139 0.000 1.282 353 I CB -0.188 37.926 38.000 0.191 0.000 1.409 353 I HN 1.205 9.367 8.210 0.113 0.116 0.484 354 N N 7.488 126.203 118.700 0.026 0.000 2.677 354 N HA -0.438 4.287 4.740 -0.025 0.000 0.249 354 N C -0.456 175.052 175.510 -0.003 0.000 1.073 354 N CA 1.395 54.443 53.050 -0.003 0.000 0.737 354 N CB -0.768 37.721 38.487 0.003 0.000 0.999 354 N HN 0.991 9.380 8.380 0.014 0.000 0.543 355 G N -5.362 103.439 108.800 0.002 0.000 2.253 355 G HA2 -0.400 3.555 3.960 -0.008 0.000 0.209 355 G HA3 -0.400 3.555 3.960 -0.009 0.000 0.209 355 G C -0.737 174.167 174.900 0.007 0.000 0.997 355 G CA -0.165 44.934 45.100 -0.003 0.000 0.640 355 G HN 0.062 8.326 8.290 0.011 0.032 0.496 356 Q N 1.786 121.598 119.800 0.020 0.000 2.314 356 Q HA 0.221 4.568 4.340 0.012 0.000 0.257 356 Q C -0.979 175.048 176.000 0.044 0.000 0.975 356 Q CA -1.269 54.549 55.803 0.024 0.000 0.933 356 Q CB 0.536 29.287 28.738 0.022 0.000 1.195 356 Q HN 0.534 8.605 8.270 0.027 0.215 0.426 357 V N 7.941 127.875 119.914 0.034 0.000 2.555 357 V HA 0.559 5.005 4.120 0.056 -0.293 0.286 357 V C -1.303 174.824 176.094 0.054 0.000 1.044 357 V CA -0.532 61.795 62.300 0.045 0.000 1.026 357 V CB 0.817 32.656 31.823 0.027 0.000 0.981 357 V HN 0.463 8.666 8.190 0.022 0.000 0.480 358 I N 0.000 120.615 120.570 0.075 0.000 2.984 358 I HA 0.000 4.205 4.170 0.058 0.000 0.288 358 I CA 0.000 61.345 61.300 0.075 0.000 1.566 358 I CB 0.000 38.059 38.000 0.098 0.000 1.214 358 I HN 0.000 8.122 8.210 0.090 0.142 0.494