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 3op8_1_A DATA FIRST_RESID 243 DATA SEQUENCE GScKLPVKKA TVVYQGERVK IQEKFKNGML HGDKVSFFcK NKEKKcSYTE DATA SEQUENCE DAQcIDGTIE VPKcFKEHSS LAFWKTDASD VKPcA 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 243 G HA2 0.000 nan 3.960 nan 0.000 0.244 243 G HA3 0.000 3.972 3.960 0.020 0.000 0.244 243 G C 0.000 174.944 174.900 0.073 0.000 0.946 243 G CA 0.000 45.114 45.100 0.024 0.000 0.502 244 S N 0.086 115.816 115.700 0.050 0.000 2.509 244 S HA 0.459 5.045 4.470 0.062 -0.079 0.297 244 S C -0.065 174.552 174.600 0.028 0.000 1.118 244 S CA -1.697 56.531 58.200 0.047 0.000 1.074 244 S CB 1.541 64.764 63.200 0.039 0.000 1.038 244 S HN 0.027 8.358 8.310 0.035 0.000 0.498 245 c N 4.903 123.509 118.600 0.012 0.000 2.350 245 c HA 0.270 4.973 4.570 -0.004 -0.135 0.348 245 c C -0.598 173.482 174.090 -0.017 0.000 1.260 245 c CA -1.033 55.289 56.329 -0.012 0.000 1.966 245 c CB 1.037 43.522 42.510 -0.043 0.000 2.380 245 c HN 0.525 8.761 8.230 0.009 0.000 0.535 246 K N 3.977 124.369 120.400 -0.014 0.000 2.126 246 K HA 0.039 4.359 4.320 -0.001 0.000 0.257 246 K C -0.479 176.107 176.600 -0.024 0.000 1.007 246 K CA -0.252 56.029 56.287 -0.009 0.000 0.928 246 K CB 0.550 33.050 32.500 -0.001 0.000 1.013 246 K HN 0.198 8.441 8.250 -0.012 0.000 0.473 247 L N 1.925 123.140 121.223 -0.013 0.000 2.628 247 L HA -0.021 4.291 4.340 -0.046 0.000 0.274 247 L C -0.092 176.766 176.870 -0.019 0.000 1.209 247 L CA -0.670 54.159 54.840 -0.019 0.000 0.930 247 L CB -0.479 41.588 42.059 0.014 0.000 1.183 247 L HN 0.340 8.571 8.230 0.002 0.000 0.492 248 P HA 0.018 4.412 4.420 -0.044 0.000 0.231 248 P C -1.239 176.033 177.300 -0.047 0.000 1.168 248 P CA 0.968 64.037 63.100 -0.051 0.000 0.779 248 P CB 0.478 32.127 31.700 -0.085 0.000 0.844 249 V N -10.928 108.976 119.914 -0.017 0.000 3.181 249 V HA 0.330 4.480 4.120 0.049 0.000 0.308 249 V C -1.118 175.021 176.094 0.074 0.000 1.214 249 V CA -3.107 59.213 62.300 0.032 0.000 1.053 249 V CB 3.414 35.235 31.823 -0.003 0.000 1.069 249 V HN -0.879 7.270 8.190 -0.003 0.039 0.441 250 K N -0.732 119.736 120.400 0.114 0.000 2.067 250 K HA -0.051 4.317 4.320 0.080 0.000 0.203 250 K C 0.272 176.947 176.600 0.125 0.000 1.048 250 K CA 1.467 57.816 56.287 0.105 0.000 0.954 250 K CB 0.612 33.172 32.500 0.099 0.000 0.737 250 K HN -0.007 8.651 8.250 0.142 -0.323 0.444 251 K N -2.966 117.545 120.400 0.186 0.000 2.513 251 K HA 0.284 4.902 4.320 0.143 -0.213 0.251 251 K C -2.423 174.349 176.600 0.287 0.000 0.939 251 K CA -0.411 55.990 56.287 0.189 0.000 0.793 251 K CB 3.439 36.050 32.500 0.184 0.000 1.241 251 K HN 0.008 8.783 8.250 0.233 -0.386 0.431 252 A N 3.388 126.345 122.820 0.229 0.000 2.582 252 A HA 0.431 4.972 4.320 0.368 0.000 0.297 252 A C -2.728 174.961 177.584 0.174 0.000 1.059 252 A CA 0.165 52.393 52.037 0.318 0.000 0.705 252 A CB 3.327 22.585 19.000 0.431 0.000 1.279 252 A HN 0.305 8.786 8.150 0.159 -0.236 0.404 253 T N 5.295 119.950 114.554 0.169 0.000 2.817 253 T HA 0.585 5.158 4.350 0.088 -0.171 0.293 253 T C -0.259 174.584 174.700 0.239 0.000 0.964 253 T CA 0.703 62.880 62.100 0.129 0.000 1.085 253 T CB 0.565 69.455 68.868 0.037 0.000 0.921 253 T HN 0.294 8.643 8.240 0.182 0.000 0.502 254 V N 0.171 120.169 119.914 0.139 0.000 3.141 254 V HA 0.848 5.133 4.120 0.125 -0.090 0.312 254 V C -2.361 173.808 176.094 0.123 0.000 1.157 254 V CA -3.717 58.610 62.300 0.045 0.000 1.041 254 V CB 3.812 35.422 31.823 -0.355 0.000 1.071 254 V HN 0.599 8.849 8.190 0.099 0.000 0.441 255 V N -0.502 119.421 119.914 0.014 0.000 2.407 255 V HA 0.206 4.571 4.120 0.125 -0.170 0.278 255 V C -1.258 174.891 176.094 0.092 0.000 1.037 255 V CA -0.737 61.598 62.300 0.058 0.000 0.900 255 V CB 0.715 32.527 31.823 -0.017 0.000 0.983 255 V HN 0.029 8.136 8.190 -0.137 0.000 0.459 256 Y N 8.329 128.633 120.300 0.007 0.000 2.338 256 Y HA 0.389 4.950 4.550 0.019 0.000 0.333 256 Y C -0.971 174.940 175.900 0.017 0.000 0.968 256 Y CA -2.117 56.003 58.100 0.033 0.000 1.123 256 Y CB 3.452 41.981 38.460 0.115 0.000 1.165 256 Y HN 0.561 8.965 8.280 0.207 0.000 0.452 257 Q N 8.972 128.470 119.800 -0.504 0.000 2.435 257 Q HA -0.453 3.689 4.340 -0.330 0.000 0.312 257 Q C -0.379 175.514 176.000 -0.179 0.000 1.333 257 Q CA 1.079 56.636 55.803 -0.409 0.000 0.883 257 Q CB -1.581 26.793 28.738 -0.606 0.000 1.170 257 Q HN 1.262 9.246 8.270 -0.476 0.000 0.443 258 G N -5.177 103.565 108.800 -0.098 0.000 2.234 258 G HA2 -0.456 3.489 3.960 -0.025 0.000 0.260 258 G HA3 -0.456 3.478 3.960 -0.044 0.000 0.260 258 G C -0.575 174.328 174.900 0.004 0.000 0.987 258 G CA 0.025 45.102 45.100 -0.038 0.000 0.625 258 G HN 0.325 8.550 8.290 -0.094 0.010 0.532 259 E N 1.613 121.824 120.200 0.018 0.000 2.191 259 E HA 0.232 4.608 4.350 0.044 0.000 0.274 259 E C -0.919 175.737 176.600 0.092 0.000 0.948 259 E CA -1.511 54.919 56.400 0.050 0.000 0.802 259 E CB 1.722 31.448 29.700 0.044 0.000 1.137 259 E HN -0.327 7.969 8.360 0.003 0.065 0.397 260 R N 2.793 123.349 120.500 0.093 0.000 2.347 260 R HA 0.339 4.977 4.340 0.156 -0.204 0.304 260 R C 0.040 176.387 176.300 0.079 0.000 1.072 260 R CA 0.623 56.792 56.100 0.114 0.000 0.980 260 R CB 0.245 30.601 30.300 0.093 0.000 0.986 260 R HN 0.390 8.706 8.270 0.076 0.000 0.448 261 V N -1.720 118.248 119.914 0.090 0.000 3.078 261 V HA 0.575 4.714 4.120 0.031 0.000 0.311 261 V C -1.971 174.152 176.094 0.048 0.000 1.138 261 V CA -3.004 59.328 62.300 0.053 0.000 1.007 261 V CB 4.425 36.276 31.823 0.047 0.000 1.045 261 V HN 0.496 8.755 8.190 0.115 0.000 0.432 262 K N 2.116 122.531 120.400 0.025 0.000 2.312 262 K HA 0.123 4.638 4.320 0.044 -0.168 0.287 262 K C 0.663 177.296 176.600 0.055 0.000 1.062 262 K CA -0.214 56.093 56.287 0.034 0.000 0.934 262 K CB 0.169 32.679 32.500 0.017 0.000 1.027 262 K HN 0.400 8.655 8.250 0.008 0.000 0.478 263 I N 6.467 127.083 120.570 0.077 0.000 2.361 263 I HA -0.547 3.787 4.170 0.272 0.000 0.251 263 I C 0.468 176.683 176.117 0.165 0.000 1.133 263 I CA 3.504 64.893 61.300 0.148 0.000 1.413 263 I CB 0.376 38.373 38.000 -0.004 0.000 1.073 263 I HN 0.197 8.444 8.210 0.062 0.000 0.424 264 Q N -3.022 116.834 119.800 0.093 0.000 2.297 264 Q HA -0.275 4.116 4.340 0.085 0.000 0.204 264 Q C 1.411 177.439 176.000 0.047 0.000 0.962 264 Q CA 2.881 58.729 55.803 0.075 0.000 0.879 264 Q CB -1.167 27.610 28.738 0.065 0.000 0.947 264 Q HN 0.504 8.799 8.270 0.080 0.023 0.462 265 E N 0.898 121.112 120.200 0.023 0.000 2.057 265 E HA -0.182 4.159 4.350 -0.015 0.000 0.190 265 E C 2.452 179.002 176.600 -0.084 0.000 0.969 265 E CA 1.932 58.320 56.400 -0.021 0.000 0.812 265 E CB 0.038 29.723 29.700 -0.025 0.000 0.777 265 E HN -0.546 7.711 8.360 0.029 0.120 0.455 266 K N 0.209 120.522 120.400 -0.145 0.000 2.211 266 K HA -0.179 3.931 4.320 -0.351 0.000 0.203 266 K C 1.113 177.310 176.600 -0.672 0.000 1.050 266 K CA 1.943 57.980 56.287 -0.417 0.000 0.945 266 K CB 0.267 32.439 32.500 -0.547 0.000 0.732 266 K HN -0.226 7.970 8.250 -0.089 0.000 0.451 267 F N -2.709 117.160 119.950 -0.135 0.000 2.818 267 F HA 0.273 4.720 4.527 -0.132 0.000 0.369 267 F C -0.187 175.567 175.800 -0.076 0.000 1.327 267 F CA -1.570 56.353 58.000 -0.128 0.000 1.211 267 F CB -0.373 38.534 39.000 -0.155 0.000 1.036 267 F HN -0.579 7.725 8.300 0.046 0.024 0.510 268 K N 0.410 120.832 120.400 0.037 0.000 2.281 268 K HA -0.218 4.222 4.320 0.046 -0.093 0.203 268 K C 0.070 176.692 176.600 0.036 0.000 1.046 268 K CA 2.402 58.708 56.287 0.032 0.000 0.938 268 K CB -0.449 32.051 32.500 -0.000 0.000 0.737 268 K HN -0.503 7.730 8.250 -0.027 0.000 0.458 269 N N -1.802 116.921 118.700 0.039 0.000 2.389 269 N HA 0.124 4.882 4.740 0.030 0.000 0.260 269 N C -1.018 174.526 175.510 0.057 0.000 1.191 269 N CA -0.646 52.425 53.050 0.036 0.000 0.885 269 N CB 0.050 38.547 38.487 0.017 0.000 1.162 269 N HN -0.544 7.816 8.380 0.035 0.041 0.512 270 G N -1.185 107.665 108.800 0.083 0.000 2.746 270 G HA2 -0.352 3.689 3.960 0.045 0.000 0.685 270 G HA3 -0.352 3.656 3.960 0.049 -0.018 0.685 270 G C -2.129 172.845 174.900 0.124 0.000 1.350 270 G CA -0.423 44.719 45.100 0.070 0.000 0.837 270 G HN -0.528 7.819 8.290 0.096 0.000 0.564 271 M N -1.375 118.241 119.600 0.027 0.000 2.478 271 M HA 0.122 4.704 4.480 0.170 0.000 0.327 271 M C -0.734 175.588 176.300 0.036 0.000 1.187 271 M CA 0.053 55.357 55.300 0.008 0.000 1.022 271 M CB 2.670 35.109 32.600 -0.268 0.000 1.629 271 M HN -0.064 8.212 8.290 -0.023 0.000 0.461 272 L N -0.622 120.646 121.223 0.076 0.000 2.360 272 L HA 0.253 4.644 4.340 0.085 0.000 0.271 272 L C -0.490 176.430 176.870 0.083 0.000 1.057 272 L CA -1.224 53.669 54.840 0.088 0.000 0.803 272 L CB 1.343 43.466 42.059 0.107 0.000 1.207 272 L HN -0.006 8.586 8.230 0.111 -0.295 0.445 273 H N 1.858 120.940 119.070 0.020 0.000 3.038 273 H HA -0.516 4.184 4.556 0.004 -0.142 0.338 273 H C 1.514 176.858 175.328 0.026 0.000 1.041 273 H CA 3.011 59.067 56.048 0.014 0.000 1.394 273 H CB 0.317 30.086 29.762 0.012 0.000 1.357 273 H HN 0.246 8.652 8.280 0.211 0.000 0.600 274 G N 6.382 114.913 108.800 -0.449 0.000 2.320 274 G HA2 -0.591 3.200 3.960 -0.283 0.000 0.242 274 G HA3 -0.591 3.322 3.960 -0.079 0.000 0.242 274 G C -0.213 174.643 174.900 -0.073 0.000 1.033 274 G CA -0.108 44.866 45.100 -0.210 0.000 0.620 274 G HN 0.529 8.338 8.290 -0.802 0.000 0.517 275 D N 1.448 121.838 120.400 -0.017 0.000 2.525 275 D HA -0.196 4.550 4.640 0.177 0.000 0.235 275 D C -1.370 174.931 176.300 0.003 0.000 1.137 275 D CA 1.378 55.421 54.000 0.071 0.000 0.868 275 D CB 0.645 41.477 40.800 0.054 0.000 1.180 275 D HN -0.390 7.890 8.370 -0.019 0.079 0.465 276 K N 1.751 122.207 120.400 0.093 0.000 2.443 276 K HA 0.584 5.047 4.320 -0.034 -0.163 0.252 276 K C -1.098 175.549 176.600 0.077 0.000 0.933 276 K CA -1.405 54.896 56.287 0.024 0.000 0.792 276 K CB 2.928 35.429 32.500 0.002 0.000 1.185 276 K HN -0.129 8.255 8.250 0.223 0.000 0.425 277 V N 0.368 120.249 119.914 -0.056 0.000 3.074 277 V HA 0.986 5.276 4.120 0.014 -0.161 0.314 277 V C -1.856 174.124 176.094 -0.191 0.000 1.117 277 V CA -3.360 58.869 62.300 -0.118 0.000 1.014 277 V CB 3.735 35.352 31.823 -0.344 0.000 1.057 277 V HN 0.499 8.629 8.190 -0.100 0.000 0.438 278 S N 0.037 115.590 115.700 -0.245 0.000 2.478 278 S HA 0.532 5.052 4.470 -0.159 -0.145 0.312 278 S C -0.619 173.734 174.600 -0.413 0.000 1.094 278 S CA -1.436 56.606 58.200 -0.264 0.000 1.081 278 S CB 1.343 64.373 63.200 -0.284 0.000 1.007 278 S HN -0.082 8.094 8.310 -0.223 0.000 0.475 279 F N 3.868 123.676 119.950 -0.237 0.000 2.378 279 F HA 0.117 4.610 4.527 -0.058 0.000 0.325 279 F C -0.414 175.217 175.800 -0.282 0.000 1.097 279 F CA 0.248 58.160 58.000 -0.146 0.000 1.079 279 F CB 2.229 41.182 39.000 -0.078 0.000 1.240 279 F HN 0.332 8.686 8.300 0.090 0.000 0.519 280 F N -0.809 119.290 119.950 0.249 0.000 2.436 280 F HA 0.489 5.163 4.527 -0.008 -0.152 0.340 280 F C -0.271 175.519 175.800 -0.017 0.000 1.113 280 F CA -0.347 57.693 58.000 0.066 0.000 1.022 280 F CB 1.822 40.849 39.000 0.046 0.000 1.128 280 F HN 0.179 8.859 8.300 0.634 0.000 0.466 281 c N 3.143 121.654 118.600 -0.148 0.000 2.667 281 c HA 0.341 4.817 4.570 -0.157 0.000 0.323 281 c C -1.749 172.126 174.090 -0.359 0.000 1.214 281 c CA -1.296 54.813 56.329 -0.366 0.000 1.721 281 c CB 3.788 45.859 42.510 -0.731 0.000 2.275 281 c HN 0.799 8.845 8.230 -0.307 0.000 0.491 282 K N 0.518 120.841 120.400 -0.128 0.000 2.211 282 K HA 0.222 4.703 4.320 0.076 -0.116 0.275 282 K C -0.649 176.095 176.600 0.241 0.000 1.024 282 K CA -0.413 55.906 56.287 0.053 0.000 0.887 282 K CB 1.436 33.954 32.500 0.030 0.000 1.084 282 K HN 0.400 8.588 8.250 -0.104 0.000 0.463 283 N N 5.935 124.837 118.700 0.336 0.000 2.415 283 N HA -0.047 4.836 4.740 0.237 0.000 0.250 283 N C 0.029 175.614 175.510 0.124 0.000 1.127 283 N CA -0.624 52.566 53.050 0.233 0.000 0.945 283 N CB 0.167 38.767 38.487 0.188 0.000 1.196 283 N HN 0.286 8.883 8.380 0.363 0.000 0.499 284 K N 5.585 126.041 120.400 0.094 0.000 2.418 284 K HA -0.076 4.280 4.320 0.060 0.000 0.195 284 K C 0.674 177.304 176.600 0.050 0.000 1.035 284 K CA 1.847 58.171 56.287 0.062 0.000 1.003 284 K CB 0.175 32.703 32.500 0.048 0.000 0.793 284 K HN 0.512 8.821 8.250 0.098 0.000 0.494 285 E N -1.102 119.126 120.200 0.048 0.000 2.086 285 E HA -0.140 4.229 4.350 0.031 0.000 0.190 285 E C 1.223 177.844 176.600 0.034 0.000 0.975 285 E CA 2.222 58.643 56.400 0.034 0.000 0.813 285 E CB 0.433 30.148 29.700 0.026 0.000 0.768 285 E HN -0.406 8.115 8.360 0.053 -0.129 0.457 286 K N -3.524 116.901 120.400 0.040 0.000 2.374 286 K HA 0.061 4.401 4.320 0.032 0.000 0.196 286 K C -0.952 175.677 176.600 0.049 0.000 1.023 286 K CA -0.201 56.110 56.287 0.039 0.000 1.103 286 K CB 0.847 33.368 32.500 0.036 0.000 0.848 286 K HN -0.474 8.128 8.250 0.047 -0.324 0.528 287 K N -3.497 116.937 120.400 0.056 0.000 3.451 287 K HA -0.380 4.039 4.320 0.060 -0.063 0.273 287 K C -1.627 175.012 176.600 0.065 0.000 0.944 287 K CA 0.744 57.066 56.287 0.057 0.000 0.734 287 K CB -3.401 29.125 32.500 0.044 0.000 1.437 287 K HN -0.282 7.946 8.250 0.058 0.056 0.454 288 c N -8.230 110.426 118.600 0.093 0.000 3.241 288 c HA 0.857 5.613 4.570 0.087 -0.134 0.312 288 c C -1.396 172.794 174.090 0.166 0.000 1.350 288 c CA -3.151 53.243 56.329 0.108 0.000 1.415 288 c CB 3.808 46.380 42.510 0.103 0.000 1.770 288 c HN -0.663 7.633 8.230 0.110 0.000 0.466 289 S N -0.266 115.543 115.700 0.182 0.000 2.578 289 S HA 1.030 5.783 4.470 0.196 -0.165 0.301 289 S C -1.079 173.721 174.600 0.333 0.000 1.091 289 S CA -1.751 56.582 58.200 0.222 0.000 1.032 289 S CB 2.709 66.028 63.200 0.198 0.000 1.064 289 S HN 0.452 8.858 8.310 0.160 0.000 0.508 290 Y N -2.528 117.877 120.300 0.176 0.000 2.609 290 Y HA 0.434 5.050 4.550 0.111 0.000 0.342 290 Y C -2.300 173.639 175.900 0.066 0.000 1.058 290 Y CA -1.533 56.634 58.100 0.112 0.000 1.055 290 Y CB 2.572 41.072 38.460 0.067 0.000 1.292 290 Y HN 0.598 8.852 8.280 -0.043 0.000 0.476 291 T N -1.832 112.754 114.554 0.052 0.000 2.895 291 T HA 0.742 5.094 4.350 -0.348 -0.211 0.283 291 T C -0.565 174.129 174.700 -0.010 0.000 1.014 291 T CA -2.151 59.835 62.100 -0.191 0.000 1.037 291 T CB 2.410 71.081 68.868 -0.328 0.000 1.006 291 T HN 0.170 8.497 8.240 0.146 0.000 0.468 292 E N 1.804 121.985 120.200 -0.030 0.000 2.246 292 E HA 0.302 4.697 4.350 0.076 0.000 0.266 292 E C -1.758 174.875 176.600 0.056 0.000 0.880 292 E CA -1.430 55.005 56.400 0.058 0.000 0.762 292 E CB 3.699 33.453 29.700 0.091 0.000 1.180 292 E HN 0.241 8.557 8.360 -0.074 0.000 0.416 293 D N 3.848 124.268 120.400 0.033 0.000 2.304 293 D HA 0.373 5.186 4.640 0.003 -0.171 0.247 293 D C -0.502 175.833 176.300 0.059 0.000 1.089 293 D CA -0.052 53.961 54.000 0.021 0.000 0.910 293 D CB 0.755 41.550 40.800 -0.009 0.000 1.199 293 D HN 0.211 8.599 8.370 0.030 0.000 0.426 294 A N 1.851 124.711 122.820 0.067 0.000 2.422 294 A HA 0.370 4.715 4.320 0.042 0.000 0.302 294 A C -2.838 174.745 177.584 -0.002 0.000 1.041 294 A CA -1.073 51.009 52.037 0.074 0.000 0.708 294 A CB 3.438 22.582 19.000 0.240 0.000 1.257 294 A HN 0.604 8.774 8.150 0.033 0.000 0.414 295 Q N 2.242 122.022 119.800 -0.034 0.000 2.347 295 Q HA 0.633 5.092 4.340 -0.085 -0.169 0.271 295 Q C -1.122 174.816 176.000 -0.105 0.000 1.064 295 Q CA -2.035 53.722 55.803 -0.078 0.000 0.800 295 Q CB 4.399 33.090 28.738 -0.078 0.000 1.304 295 Q HN 0.100 8.353 8.270 -0.028 0.000 0.438 296 c N 8.054 126.569 118.600 -0.141 0.000 2.520 296 c HA 0.089 4.736 4.570 -0.102 -0.139 0.369 296 c C -1.687 172.275 174.090 -0.212 0.000 1.244 296 c CA -0.770 55.476 56.329 -0.137 0.000 1.677 296 c CB -1.645 40.789 42.510 -0.127 0.000 2.324 296 c HN 0.278 8.420 8.230 -0.147 0.000 0.557 297 I N 8.733 129.231 120.570 -0.119 0.000 2.418 297 I HA 0.236 4.217 4.170 -0.315 0.000 0.287 297 I C -0.699 175.503 176.117 0.141 0.000 1.008 297 I CA -1.778 59.475 61.300 -0.078 0.000 1.104 297 I CB 1.612 39.590 38.000 -0.038 0.000 1.264 297 I HN 0.828 8.998 8.210 -0.067 0.000 0.438 298 D N 9.188 129.838 120.400 0.415 0.000 2.894 298 D HA -0.405 4.360 4.640 0.208 0.000 0.216 298 D C 0.621 176.992 176.300 0.118 0.000 1.245 298 D CA 1.125 55.257 54.000 0.220 0.000 0.728 298 D CB -0.913 39.947 40.800 0.100 0.000 0.924 298 D HN 0.679 9.530 8.370 0.802 0.000 0.395 299 G N -1.032 107.842 108.800 0.123 0.000 2.180 299 G HA2 -0.535 3.455 3.960 0.052 0.000 0.263 299 G HA3 -0.535 3.451 3.960 0.044 0.000 0.263 299 G C -1.052 173.863 174.900 0.025 0.000 0.989 299 G CA 0.594 45.727 45.100 0.056 0.000 0.692 299 G HN -0.069 8.330 8.290 0.181 0.000 0.526 300 T N 0.164 114.731 114.554 0.021 0.000 2.886 300 T HA 0.391 4.734 4.350 -0.011 0.000 0.292 300 T C -2.246 172.438 174.700 -0.027 0.000 1.012 300 T CA -1.697 60.400 62.100 -0.006 0.000 0.982 300 T CB 1.722 70.589 68.868 -0.002 0.000 1.018 300 T HN -0.387 7.701 8.240 0.036 0.173 0.451 301 I N 7.414 127.958 120.570 -0.043 0.000 2.439 301 I HA 0.447 4.742 4.170 -0.053 -0.157 0.285 301 I C -1.943 174.139 176.117 -0.057 0.000 1.021 301 I CA -1.657 59.610 61.300 -0.054 0.000 1.091 301 I CB 2.237 40.192 38.000 -0.074 0.000 1.242 301 I HN 0.381 8.565 8.210 -0.042 0.000 0.439 302 E N 9.487 129.654 120.200 -0.055 0.000 2.200 302 E HA 0.212 4.514 4.350 -0.080 0.000 0.283 302 E C -1.230 175.297 176.600 -0.122 0.000 1.015 302 E CA -0.713 55.642 56.400 -0.074 0.000 0.819 302 E CB 1.024 30.693 29.700 -0.051 0.000 1.081 302 E HN 0.276 8.608 8.360 -0.046 0.000 0.397 303 V N 5.360 125.146 119.914 -0.214 0.000 2.546 303 V HA 0.112 3.893 4.120 -0.564 0.000 0.284 303 V C -1.306 174.604 176.094 -0.307 0.000 1.050 303 V CA -2.361 59.668 62.300 -0.452 0.000 0.981 303 V CB 0.434 31.891 31.823 -0.610 0.000 0.990 303 V HN 0.110 8.187 8.190 -0.188 0.000 0.474 304 P HA 0.140 4.517 4.420 -0.072 0.000 0.267 304 P C 0.250 177.510 177.300 -0.067 0.000 1.200 304 P CA -0.276 62.755 63.100 -0.115 0.000 0.772 304 P CB 0.904 32.575 31.700 -0.049 0.000 0.855 305 K N 0.920 121.310 120.400 -0.017 0.000 2.209 305 K HA -0.283 4.033 4.320 -0.006 0.000 0.204 305 K C 0.416 177.031 176.600 0.025 0.000 1.048 305 K CA 2.579 58.867 56.287 0.003 0.000 0.940 305 K CB -0.363 32.142 32.500 0.010 0.000 0.729 305 K HN 0.540 8.786 8.250 -0.008 0.000 0.451 306 c N -4.929 113.696 118.600 0.042 0.000 2.481 306 c HA 0.085 4.678 4.570 0.037 0.000 0.275 306 c C 0.725 174.822 174.090 0.013 0.000 1.419 306 c CA -1.740 54.614 56.329 0.042 0.000 1.773 306 c CB -1.390 41.168 42.510 0.080 0.000 1.862 306 c HN -0.499 7.735 8.230 0.047 0.025 0.530 307 F N 3.787 123.664 119.950 -0.121 0.000 2.563 307 F HA -0.170 4.304 4.527 -0.089 0.000 0.363 307 F C -0.848 174.901 175.800 -0.084 0.000 1.123 307 F CA 1.579 59.502 58.000 -0.128 0.000 1.307 307 F CB 0.836 39.667 39.000 -0.282 0.000 1.115 307 F HN -0.741 7.597 8.300 0.126 0.038 0.592 308 K N 8.010 127.748 120.400 -1.102 0.000 2.471 308 K HA 0.310 4.312 4.320 -0.531 0.000 0.252 308 K C -1.155 174.804 176.600 -1.068 0.000 0.938 308 K CA -1.199 54.617 56.287 -0.784 0.000 0.796 308 K CB 2.399 34.661 32.500 -0.397 0.000 1.161 308 K HN 0.314 7.786 8.250 -1.297 0.000 0.425 309 E N 4.194 124.037 120.200 -0.595 0.000 2.384 309 E HA -0.185 4.071 4.350 -0.157 0.000 0.266 309 E C 0.206 176.728 176.600 -0.130 0.000 1.012 309 E CA 0.209 56.475 56.400 -0.223 0.000 0.901 309 E CB 0.423 30.142 29.700 0.033 0.000 0.967 309 E HN 0.136 8.275 8.360 -0.367 0.000 0.435 310 H N 7.496 126.509 119.070 -0.096 0.000 3.001 310 H HA -0.128 4.347 4.556 -0.134 0.000 0.334 310 H C -0.320 174.958 175.328 -0.083 0.000 1.034 310 H CA 1.567 57.563 56.048 -0.088 0.000 1.420 310 H CB 0.634 30.383 29.762 -0.021 0.000 1.405 310 H HN 0.324 8.716 8.280 0.186 0.000 0.593 311 S N 5.993 121.323 115.700 -0.618 0.000 2.498 311 S HA 0.241 4.507 4.470 -0.340 0.000 0.317 311 S C 1.055 175.242 174.600 -0.689 0.000 1.090 311 S CA -1.976 55.925 58.200 -0.499 0.000 1.089 311 S CB 1.012 64.007 63.200 -0.340 0.000 0.997 311 S HN 0.370 8.281 8.310 -0.665 0.000 0.470 312 S N 8.453 123.897 115.700 -0.428 0.000 2.442 312 S HA -0.121 4.203 4.470 -0.242 0.000 0.236 312 S C 0.842 175.368 174.600 -0.123 0.000 1.007 312 S CA 2.223 60.291 58.200 -0.220 0.000 0.965 312 S CB -0.057 63.123 63.200 -0.034 0.000 0.773 312 S HN 0.648 8.787 8.310 -0.285 0.000 0.504 313 L N -0.283 120.853 121.223 -0.145 0.000 2.313 313 L HA -0.001 4.377 4.340 0.063 0.000 0.214 313 L C 0.001 176.754 176.870 -0.195 0.000 1.119 313 L CA 0.329 55.139 54.840 -0.050 0.000 0.809 313 L CB 0.263 42.306 42.059 -0.027 0.000 0.933 313 L HN -0.682 7.403 8.230 -0.181 0.036 0.449 314 A N -0.642 121.877 122.820 -0.501 0.000 3.091 314 A HA 0.101 3.343 4.320 -1.796 0.000 0.264 314 A C 0.275 177.290 177.584 -0.948 0.000 1.673 314 A CA -0.907 50.429 52.037 -1.168 0.000 1.362 314 A CB -1.817 16.549 19.000 -1.057 0.000 1.137 314 A HN -0.562 7.282 8.150 -0.461 0.030 0.617 315 F N -0.062 119.692 119.950 -0.327 0.000 2.604 315 F HA -0.096 4.366 4.527 -0.108 0.000 0.298 315 F C 0.017 175.822 175.800 0.008 0.000 1.131 315 F CA -0.059 57.896 58.000 -0.075 0.000 1.457 315 F CB -0.460 38.590 39.000 0.083 0.000 1.095 315 F HN -0.635 7.207 8.300 -0.712 0.031 0.574 316 W N -2.956 118.228 121.300 -0.194 0.000 3.256 316 W HA 0.071 4.828 4.660 0.162 0.000 0.269 316 W C -0.315 176.184 176.519 -0.032 0.000 1.310 316 W CA -1.496 55.834 57.345 -0.024 0.000 1.673 316 W CB -0.208 29.162 29.460 -0.150 0.000 1.115 316 W HN -0.801 6.930 8.180 -0.682 0.039 0.686 317 K N 1.281 121.350 120.400 -0.551 0.000 2.138 317 K HA 0.224 4.396 4.320 -0.247 0.000 0.263 317 K C -0.540 175.958 176.600 -0.170 0.000 0.965 317 K CA -0.645 55.403 56.287 -0.398 0.000 0.868 317 K CB 1.293 33.434 32.500 -0.600 0.000 1.083 317 K HN -0.724 7.037 8.250 -0.720 0.057 0.443 318 T N 3.931 118.433 114.554 -0.086 0.000 2.799 318 T HA 0.074 4.405 4.350 -0.032 0.000 0.286 318 T C -1.083 173.583 174.700 -0.056 0.000 0.973 318 T CA -0.336 61.737 62.100 -0.045 0.000 1.035 318 T CB 1.458 70.312 68.868 -0.022 0.000 0.932 318 T HN 0.053 8.250 8.240 -0.072 0.000 0.469 319 D N 5.824 126.199 120.400 -0.043 0.000 2.423 319 D HA -0.161 4.458 4.640 -0.035 0.000 0.238 319 D C 1.012 177.266 176.300 -0.076 0.000 1.142 319 D CA 0.557 54.529 54.000 -0.048 0.000 0.884 319 D CB 1.605 42.364 40.800 -0.067 0.000 1.199 319 D HN 0.396 8.746 8.370 -0.033 0.000 0.438 320 A N 6.217 129.002 122.820 -0.059 0.000 1.948 320 A HA -0.323 3.980 4.320 -0.028 0.000 0.220 320 A C 1.660 179.162 177.584 -0.136 0.000 1.177 320 A CA 2.973 54.990 52.037 -0.034 0.000 0.636 320 A CB -0.230 18.794 19.000 0.041 0.000 0.815 320 A HN 0.747 8.867 8.150 -0.049 0.000 0.449 321 S N -2.968 112.552 115.700 -0.300 0.000 2.442 321 S HA -0.270 3.274 4.470 -1.543 0.000 0.236 321 S C 1.088 175.378 174.600 -0.517 0.000 1.007 321 S CA 2.801 60.497 58.200 -0.840 0.000 0.965 321 S CB -0.794 61.930 63.200 -0.793 0.000 0.773 321 S HN -0.300 8.158 8.310 -0.193 -0.264 0.504 322 D N 0.475 120.716 120.400 -0.266 0.000 2.350 322 D HA 0.109 4.643 4.640 -0.177 0.000 0.213 322 D C 0.354 176.593 176.300 -0.102 0.000 1.031 322 D CA 0.741 54.643 54.000 -0.165 0.000 0.861 322 D CB 0.694 41.427 40.800 -0.113 0.000 0.926 322 D HN -0.465 7.624 8.370 -0.216 0.151 0.520 323 V N 0.098 119.959 119.914 -0.088 0.000 2.785 323 V HA -0.037 4.070 4.120 -0.020 0.000 0.300 323 V C -0.901 175.188 176.094 -0.008 0.000 1.062 323 V CA -0.418 61.864 62.300 -0.029 0.000 1.029 323 V CB 1.398 33.219 31.823 -0.003 0.000 1.024 323 V HN -0.800 7.276 8.190 -0.113 0.046 0.477 324 K N 3.454 123.863 120.400 0.015 0.000 2.524 324 K HA -0.004 4.330 4.320 0.025 0.000 0.279 324 K C -1.658 174.982 176.600 0.066 0.000 0.993 324 K CA -0.799 55.507 56.287 0.033 0.000 1.030 324 K CB -1.007 31.513 32.500 0.033 0.000 0.891 324 K HN 0.121 8.380 8.250 0.015 0.000 0.488 325 P HA 0.032 4.700 4.420 0.163 -0.151 0.271 325 P C -0.513 176.854 177.300 0.111 0.000 1.218 325 P CA -0.518 62.657 63.100 0.126 0.000 0.780 325 P CB 0.590 32.365 31.700 0.126 0.000 0.901 326 c N 2.610 121.293 118.600 0.139 0.000 2.662 326 c HA -0.059 4.564 4.570 0.087 0.000 0.420 326 c C 0.549 174.683 174.090 0.073 0.000 1.314 326 c CA 0.722 57.113 56.329 0.104 0.000 1.963 326 c CB -0.503 42.076 42.510 0.116 0.000 2.686 326 c HN 0.205 8.544 8.230 0.182 0.000 0.609 327 A N 0.000 122.849 122.820 0.048 0.000 2.254 327 A HA 0.000 4.344 4.320 0.040 0.000 0.244 327 A CA 0.000 52.058 52.037 0.035 0.000 0.836 327 A CB 0.000 19.016 19.000 0.027 0.000 0.831 327 A HN 0.000 8.176 8.150 0.043 0.000 0.486