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 2ep8_1_A DATA FIRST_RESID 315 DATA SEQUENCE GSSGSSGKHK KLFEGLKFFL NREVPREALA FIIRSFGGEV SWDKSLCIGA DATA SEQUENCE TYDVTDSRIT HQIVDRPGQQ TSVIGRCYVQ PQWVFDSVNA RLLLPVAEYF 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 315 G HA2 0.000 nan 3.960 nan 0.000 0.244 315 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 315 G C 0.000 174.906 174.900 0.010 0.000 0.946 315 G CA 0.000 45.104 45.100 0.006 0.000 0.502 316 S N 0.581 116.288 115.700 0.012 0.000 2.521 316 S HA 0.442 4.920 4.470 0.013 0.000 0.295 316 S C -0.694 173.915 174.600 0.014 0.000 1.098 316 S CA 0.167 58.375 58.200 0.014 0.000 0.999 316 S CB 2.026 65.236 63.200 0.017 0.000 1.034 316 S HN 0.056 8.373 8.310 0.012 0.000 0.483 317 S N 1.524 117.232 115.700 0.013 0.000 2.704 317 S HA 0.480 4.957 4.470 0.012 0.000 0.305 317 S C -0.666 173.941 174.600 0.012 0.000 1.107 317 S CA -0.309 57.898 58.200 0.012 0.000 0.993 317 S CB 1.097 64.305 63.200 0.013 0.000 1.110 317 S HN 0.140 8.457 8.310 0.012 0.000 0.534 318 G N 0.001 108.807 108.800 0.010 0.000 2.352 318 G HA2 -0.058 3.909 3.960 0.011 0.000 0.303 318 G HA3 -0.058 3.907 3.960 0.009 0.000 0.303 318 G C -1.860 173.042 174.900 0.004 0.000 1.593 318 G CA -0.429 44.677 45.100 0.009 0.000 0.963 318 G HN -0.146 8.150 8.290 0.010 0.000 0.685 319 S N -0.494 115.210 115.700 0.006 0.000 2.646 319 S HA 0.407 4.872 4.470 -0.008 0.000 0.276 319 S C 0.566 175.162 174.600 -0.006 0.000 1.222 319 S CA -0.707 57.495 58.200 0.002 0.000 1.014 319 S CB 1.010 64.222 63.200 0.020 0.000 0.991 319 S HN -0.037 8.279 8.310 0.010 0.000 0.533 320 S N 2.442 118.131 115.700 -0.018 0.000 2.510 320 S HA 0.203 4.663 4.470 -0.017 0.000 0.230 320 S C 0.468 175.060 174.600 -0.014 0.000 1.066 320 S CA -0.041 58.145 58.200 -0.023 0.000 0.941 320 S CB 0.918 64.093 63.200 -0.042 0.000 0.829 320 S HN 0.452 8.744 8.310 -0.029 0.000 0.530 321 G N 0.396 109.195 108.800 -0.002 0.000 4.314 321 G HA2 -0.171 3.799 3.960 0.017 0.000 0.131 321 G HA3 -0.171 3.789 3.960 0.001 0.000 0.131 321 G C -0.983 173.946 174.900 0.048 0.000 1.870 321 G CA 0.187 45.295 45.100 0.014 0.000 0.933 321 G HN -0.110 8.177 8.290 -0.006 0.000 0.294 322 K N 0.173 120.602 120.400 0.048 0.000 2.372 322 K HA 0.336 4.763 4.320 0.178 0.000 0.251 322 K C -1.059 175.621 176.600 0.134 0.000 1.055 322 K CA -1.060 55.296 56.287 0.116 0.000 0.879 322 K CB 2.119 34.657 32.500 0.064 0.000 1.384 322 K HN 0.073 8.330 8.250 0.011 0.000 0.465 323 H N 0.943 120.011 119.070 -0.003 0.000 2.540 323 H HA 0.124 4.684 4.556 0.007 0.000 0.264 323 H C -1.061 174.268 175.328 0.002 0.000 1.427 323 H CA -0.120 55.930 56.048 0.003 0.000 1.103 323 H CB -0.268 29.499 29.762 0.007 0.000 1.572 323 H HN 0.311 8.762 8.280 0.285 0.000 0.511 324 K N 1.805 122.242 120.400 0.062 0.000 2.579 324 K HA 0.160 4.505 4.320 0.042 0.000 0.225 324 K C -1.510 175.085 176.600 -0.009 0.000 0.992 324 K CA -0.483 55.821 56.287 0.027 0.000 1.018 324 K CB 0.600 33.109 32.500 0.015 0.000 1.249 324 K HN -0.457 7.739 8.250 0.035 0.074 0.489 325 K N 1.708 122.107 120.400 -0.001 0.000 2.426 325 K HA 0.286 4.582 4.320 -0.041 0.000 0.251 325 K C -0.122 176.466 176.600 -0.020 0.000 0.941 325 K CA -1.479 54.800 56.287 -0.013 0.000 0.808 325 K CB 1.852 34.359 32.500 0.012 0.000 1.265 325 K HN 0.219 8.481 8.250 0.020 0.000 0.432 326 L N 2.562 123.729 121.223 -0.093 0.000 2.093 326 L HA -0.129 4.121 4.340 -0.149 0.000 0.208 326 L C -0.011 176.724 176.870 -0.225 0.000 1.085 326 L CA 2.497 57.181 54.840 -0.260 0.000 0.755 326 L CB 0.649 42.395 42.059 -0.521 0.000 0.904 326 L HN 0.824 9.015 8.230 -0.063 0.000 0.435 327 F N -4.817 115.201 119.950 0.113 0.000 2.923 327 F HA 0.309 4.943 4.527 0.178 0.000 0.314 327 F C -1.387 174.491 175.800 0.129 0.000 1.196 327 F CA -3.179 54.912 58.000 0.152 0.000 1.320 327 F CB -1.000 38.099 39.000 0.165 0.000 0.953 327 F HN -0.736 7.522 8.300 -0.046 0.015 0.505 328 E N 1.779 122.107 120.200 0.213 0.000 2.491 328 E HA -0.199 4.336 4.350 0.117 -0.115 0.250 328 E C 1.683 178.363 176.600 0.134 0.000 1.061 328 E CA 1.288 57.769 56.400 0.135 0.000 0.942 328 E CB -0.154 29.596 29.700 0.082 0.000 0.957 328 E HN -0.871 7.509 8.360 0.159 0.076 0.480 329 G N 7.744 116.613 108.800 0.116 0.000 2.708 329 G HA2 -0.466 3.531 3.960 0.061 0.000 0.229 329 G HA3 -0.466 3.534 3.960 0.067 0.000 0.229 329 G C -0.444 174.507 174.900 0.085 0.000 1.236 329 G CA 0.175 45.325 45.100 0.082 0.000 0.749 329 G HN 0.627 8.985 8.290 0.113 0.000 0.515 330 L N 3.635 124.934 121.223 0.127 0.000 2.720 330 L HA -0.355 3.986 4.340 0.002 0.000 0.289 330 L C -0.847 176.039 176.870 0.025 0.000 1.232 330 L CA 0.815 55.696 54.840 0.069 0.000 0.915 330 L CB -0.000 42.169 42.059 0.183 0.000 1.184 330 L HN -0.367 7.861 8.230 0.163 0.100 0.491 331 K N 2.074 122.389 120.400 -0.141 0.000 2.185 331 K HA 0.173 4.631 4.320 0.056 -0.104 0.269 331 K C -1.236 175.213 176.600 -0.251 0.000 0.987 331 K CA -0.168 56.051 56.287 -0.114 0.000 0.865 331 K CB 1.344 33.705 32.500 -0.232 0.000 1.090 331 K HN -0.349 7.795 8.250 -0.177 0.000 0.450 332 F N 1.804 121.799 119.950 0.076 0.000 2.598 332 F HA 0.964 5.769 4.527 0.070 -0.237 0.327 332 F C -0.244 175.712 175.800 0.261 0.000 1.057 332 F CA -1.768 56.280 58.000 0.080 0.000 0.957 332 F CB 4.846 43.801 39.000 -0.075 0.000 1.278 332 F HN 0.641 9.043 8.300 0.360 0.114 0.484 333 F N 0.100 120.194 119.950 0.241 0.000 2.581 333 F HA 0.510 5.318 4.527 0.221 -0.149 0.311 333 F C -2.337 173.552 175.800 0.149 0.000 1.113 333 F CA -1.178 56.930 58.000 0.180 0.000 0.935 333 F CB 4.628 43.688 39.000 0.100 0.000 1.232 333 F HN -0.242 8.328 8.300 0.451 0.000 0.445 334 L N 3.344 124.440 121.223 -0.212 0.000 2.342 334 L HA 0.383 4.770 4.340 0.079 0.000 0.271 334 L C -1.917 174.930 176.870 -0.038 0.000 1.008 334 L CA -1.309 53.503 54.840 -0.046 0.000 0.818 334 L CB 2.254 44.291 42.059 -0.038 0.000 1.296 334 L HN -0.236 7.571 8.230 -0.704 0.000 0.427 335 N N 2.310 121.068 118.700 0.097 0.000 2.485 335 N HA 0.188 5.033 4.740 0.175 0.000 0.280 335 N C -0.440 175.116 175.510 0.076 0.000 1.205 335 N CA -1.316 51.817 53.050 0.138 0.000 0.959 335 N CB 2.421 41.018 38.487 0.184 0.000 1.206 335 N HN 0.055 8.499 8.380 0.106 0.000 0.545 336 R N -1.350 119.200 120.500 0.082 0.000 2.280 336 R HA -0.167 4.183 4.340 0.017 0.000 0.207 336 R C 0.179 176.504 176.300 0.041 0.000 1.043 336 R CA 2.264 58.392 56.100 0.046 0.000 1.006 336 R CB 0.101 30.433 30.300 0.052 0.000 0.885 336 R HN 0.253 8.590 8.270 0.113 0.000 0.467 337 E N -2.670 117.567 120.200 0.062 0.000 2.060 337 E HA -0.106 4.270 4.350 0.045 0.000 0.189 337 E C 0.167 176.801 176.600 0.057 0.000 0.974 337 E CA 1.479 57.913 56.400 0.058 0.000 0.808 337 E CB -0.021 29.722 29.700 0.071 0.000 0.768 337 E HN -0.127 8.223 8.360 0.082 0.060 0.453 338 V N -4.884 115.073 119.914 0.071 0.000 2.834 338 V HA 0.249 4.418 4.120 0.081 0.000 0.301 338 V C -2.052 174.074 176.094 0.053 0.000 1.066 338 V CA -2.839 59.508 62.300 0.078 0.000 1.052 338 V CB 0.488 32.373 31.823 0.105 0.000 1.021 338 V HN -0.653 7.585 8.190 0.081 0.000 0.480 339 P HA 0.204 4.630 4.420 0.010 0.000 0.271 339 P C -0.114 177.205 177.300 0.032 0.000 1.233 339 P CA -0.079 63.048 63.100 0.045 0.000 0.764 339 P CB 0.722 32.470 31.700 0.080 0.000 0.825 340 R N 4.737 125.215 120.500 -0.037 0.000 2.128 340 R HA -0.182 4.133 4.340 -0.041 0.000 0.211 340 R C 1.209 177.465 176.300 -0.073 0.000 1.067 340 R CA 2.296 58.347 56.100 -0.082 0.000 1.010 340 R CB -0.719 29.459 30.300 -0.203 0.000 0.922 340 R HN 0.398 8.630 8.270 -0.063 0.000 0.457 341 E N 2.456 122.605 120.200 -0.085 0.000 2.147 341 E HA -0.303 3.987 4.350 -0.099 0.000 0.199 341 E C 1.470 178.093 176.600 0.038 0.000 1.005 341 E CA 2.519 58.884 56.400 -0.059 0.000 0.810 341 E CB -1.197 28.462 29.700 -0.068 0.000 0.736 341 E HN 0.358 8.659 8.360 -0.098 0.000 0.460 342 A N -1.664 121.209 122.820 0.089 0.000 1.862 342 A HA -0.042 4.406 4.320 0.213 0.000 0.211 342 A C 1.624 179.313 177.584 0.174 0.000 1.220 342 A CA 2.074 54.233 52.037 0.202 0.000 0.616 342 A CB -0.558 18.626 19.000 0.306 0.000 0.878 342 A HN -0.141 8.033 8.150 0.069 0.017 0.453 343 L N -0.966 120.290 121.223 0.056 0.000 1.956 343 L HA -0.528 3.619 4.340 -0.322 0.000 0.216 343 L C 2.145 178.979 176.870 -0.062 0.000 1.073 343 L CA 3.118 57.883 54.840 -0.125 0.000 0.762 343 L CB -0.560 41.426 42.059 -0.122 0.000 0.889 343 L HN -0.754 7.533 8.230 0.096 0.000 0.433 344 A N -1.494 121.328 122.820 0.003 0.000 1.870 344 A HA -0.428 3.930 4.320 0.063 0.000 0.219 344 A C 1.617 179.259 177.584 0.097 0.000 1.224 344 A CA 3.081 55.153 52.037 0.058 0.000 0.650 344 A CB -1.203 17.817 19.000 0.035 0.000 0.836 344 A HN 0.153 8.193 8.150 -0.007 0.105 0.454 345 F N -1.209 118.744 119.950 0.005 0.000 2.115 345 F HA -0.413 4.138 4.527 0.041 0.000 0.300 345 F C 1.545 177.385 175.800 0.066 0.000 1.092 345 F CA 2.641 60.660 58.000 0.032 0.000 1.245 345 F CB 0.009 39.022 39.000 0.023 0.000 0.995 345 F HN -0.801 7.647 8.300 0.247 0.000 0.481 346 I N 0.028 120.547 120.570 -0.085 0.000 2.086 346 I HA -0.585 3.442 4.170 -0.238 0.000 0.233 346 I C 1.914 178.035 176.117 0.005 0.000 1.060 346 I CA 4.414 65.647 61.300 -0.111 0.000 1.326 346 I CB 0.196 38.142 38.000 -0.091 0.000 1.067 346 I HN -0.304 7.882 8.210 0.125 0.099 0.398 347 I N -0.778 119.757 120.570 -0.059 0.000 2.229 347 I HA -0.679 3.587 4.170 0.160 0.000 0.250 347 I C 2.014 178.209 176.117 0.130 0.000 1.096 347 I CA 4.336 65.634 61.300 -0.003 0.000 1.358 347 I CB -0.714 37.132 38.000 -0.258 0.000 1.047 347 I HN 0.036 8.151 8.210 -0.159 0.000 0.422 348 R N -1.575 118.946 120.500 0.034 0.000 2.062 348 R HA -0.288 4.251 4.340 0.076 -0.153 0.231 348 R C 3.366 179.648 176.300 -0.030 0.000 1.136 348 R CA 3.323 59.440 56.100 0.027 0.000 0.948 348 R CB 0.022 30.333 30.300 0.019 0.000 0.845 348 R HN 0.266 8.513 8.270 -0.010 0.017 0.430 349 S N 1.254 116.844 115.700 -0.184 0.000 2.383 349 S HA -0.311 4.012 4.470 -0.244 0.000 0.229 349 S C 1.838 176.307 174.600 -0.219 0.000 1.030 349 S CA 3.446 61.474 58.200 -0.286 0.000 1.002 349 S CB -0.062 62.793 63.200 -0.575 0.000 0.829 349 S HN -0.052 8.082 8.310 -0.295 0.000 0.467 350 F N 0.424 120.285 119.950 -0.149 0.000 2.769 350 F HA -0.120 4.300 4.527 -0.178 0.000 0.304 350 F C -0.152 175.610 175.800 -0.063 0.000 1.158 350 F CA 0.843 58.758 58.000 -0.142 0.000 1.398 350 F CB -0.294 38.577 39.000 -0.216 0.000 1.094 350 F HN -0.184 8.254 8.300 0.258 0.016 0.553 351 G N -0.939 107.919 108.800 0.096 0.000 2.298 351 G HA2 -0.482 3.548 3.960 0.051 0.000 0.287 351 G HA3 -0.482 3.505 3.960 0.044 0.000 0.287 351 G C -1.182 173.833 174.900 0.192 0.000 1.075 351 G CA 0.275 45.428 45.100 0.088 0.000 0.960 351 G HN 0.078 8.163 8.290 0.043 0.232 0.502 352 G N -2.971 105.983 108.800 0.257 0.000 2.537 352 G HA2 0.604 5.010 3.960 0.339 0.000 0.308 352 G HA3 0.604 4.832 3.960 0.406 -0.025 0.308 352 G C -2.056 172.976 174.900 0.221 0.000 1.237 352 G CA -1.433 43.858 45.100 0.319 0.000 0.968 352 G HN -0.157 8.185 8.290 0.217 0.078 0.481 353 E N 0.234 120.585 120.200 0.251 0.000 2.227 353 E HA 0.447 4.916 4.350 0.199 0.000 0.282 353 E C -1.455 175.329 176.600 0.307 0.000 1.015 353 E CA -1.418 55.128 56.400 0.243 0.000 0.823 353 E CB 2.233 32.062 29.700 0.214 0.000 1.081 353 E HN -0.199 8.337 8.360 0.293 0.000 0.396 354 V N 5.192 125.257 119.914 0.252 0.000 2.777 354 V HA 0.430 4.971 4.120 0.325 -0.225 0.306 354 V C -1.860 174.234 176.094 0.001 0.000 1.112 354 V CA -1.225 61.206 62.300 0.218 0.000 0.917 354 V CB 3.078 34.999 31.823 0.164 0.000 1.018 354 V HN 0.329 8.633 8.190 0.190 0.000 0.426 355 S N 6.785 122.378 115.700 -0.177 0.000 2.595 355 S HA 0.402 4.291 4.470 -0.969 0.000 0.281 355 S C -2.043 172.125 174.600 -0.720 0.000 1.117 355 S CA -1.778 55.982 58.200 -0.734 0.000 0.873 355 S CB 1.860 64.214 63.200 -1.409 0.000 1.108 355 S HN -0.302 8.020 8.310 0.020 0.000 0.477 356 W N -0.722 120.236 121.300 -0.570 0.000 2.992 356 W HA 0.598 4.618 4.660 -1.067 0.000 0.342 356 W C -1.906 174.459 176.519 -0.257 0.000 1.176 356 W CA -2.276 54.719 57.345 -0.583 0.000 1.118 356 W CB 1.891 31.156 29.460 -0.325 0.000 1.457 356 W HN -0.134 7.158 8.180 -1.480 0.000 0.573 357 D N 1.264 121.753 120.400 0.148 0.000 2.472 357 D HA -0.135 4.648 4.640 0.237 0.000 0.248 357 D C 1.797 178.198 176.300 0.168 0.000 1.174 357 D CA 0.853 54.975 54.000 0.203 0.000 0.883 357 D CB 1.343 42.271 40.800 0.213 0.000 1.149 357 D HN 0.345 8.798 8.370 0.137 0.000 0.488 358 K N 5.653 126.097 120.400 0.073 0.000 2.044 358 K HA -0.372 3.956 4.320 0.014 0.000 0.210 358 K C 1.842 178.501 176.600 0.099 0.000 1.049 358 K CA 3.378 59.694 56.287 0.047 0.000 0.927 358 K CB -0.206 32.300 32.500 0.009 0.000 0.713 358 K HN 0.420 8.709 8.250 0.065 0.000 0.443 359 S N -2.875 112.879 115.700 0.091 0.000 2.359 359 S HA -0.203 4.307 4.470 0.066 0.000 0.224 359 S C 2.103 176.759 174.600 0.092 0.000 1.035 359 S CA 2.363 60.611 58.200 0.080 0.000 1.018 359 S CB -0.273 62.969 63.200 0.070 0.000 0.876 359 S HN -0.323 8.121 8.310 0.088 -0.081 0.448 360 L N 0.020 121.313 121.223 0.116 0.000 1.990 360 L HA -0.270 4.111 4.340 0.069 0.000 0.213 360 L C 0.229 177.155 176.870 0.094 0.000 1.072 360 L CA 2.632 57.532 54.840 0.100 0.000 0.755 360 L CB 0.649 42.777 42.059 0.114 0.000 0.889 360 L HN -0.761 7.711 8.230 0.131 -0.163 0.432 361 C N -5.619 113.792 119.300 0.184 0.000 3.113 361 C HA 0.138 4.661 4.460 0.105 0.000 0.376 361 C C -1.472 173.726 174.990 0.347 0.000 1.077 361 C CA -1.553 57.571 59.018 0.177 0.000 1.253 361 C CB 2.775 30.515 27.740 -0.001 0.000 1.637 361 C HN -0.384 8.013 8.230 0.278 0.000 0.535 362 I N -0.463 120.244 120.570 0.228 0.000 2.938 362 I HA -0.125 4.129 4.170 0.139 0.000 0.285 362 I C 0.862 177.169 176.117 0.316 0.000 1.182 362 I CA 0.925 62.342 61.300 0.196 0.000 1.388 362 I CB 0.326 38.391 38.000 0.108 0.000 1.390 362 I HN 0.187 8.487 8.210 0.149 0.000 0.600 363 G N 1.541 110.423 108.800 0.136 0.000 2.154 363 G HA2 -0.235 3.746 3.960 0.036 0.000 0.186 363 G HA3 -0.235 3.942 3.960 0.362 0.000 0.186 363 G C -1.381 173.296 174.900 -0.370 0.000 1.000 363 G CA -0.210 44.946 45.100 0.094 0.000 0.664 363 G HN 0.444 8.759 8.290 0.041 0.000 0.513 364 A N -1.259 121.240 122.820 -0.535 0.000 2.269 364 A HA 0.247 3.736 4.320 -1.385 0.000 0.319 364 A C -1.155 176.126 177.584 -0.506 0.000 1.110 364 A CA -0.936 50.570 52.037 -0.885 0.000 0.847 364 A CB 1.861 20.368 19.000 -0.823 0.000 1.161 364 A HN -0.586 7.401 8.150 -0.272 0.000 0.497 365 T N -1.294 112.922 114.554 -0.564 0.000 3.311 365 T HA 0.123 4.356 4.350 -0.195 0.000 0.239 365 T C -0.270 174.327 174.700 -0.172 0.000 0.976 365 T CA -0.177 61.741 62.100 -0.303 0.000 1.283 365 T CB 1.385 70.127 68.868 -0.210 0.000 1.113 365 T HN -0.091 7.653 8.240 -0.827 0.000 0.392 366 Y N 0.697 120.966 120.300 -0.052 0.000 2.352 366 Y HA 0.188 4.729 4.550 -0.014 0.000 0.326 366 Y C -0.666 175.279 175.900 0.076 0.000 1.166 366 Y CA -2.247 55.855 58.100 0.003 0.000 1.182 366 Y CB 1.030 39.494 38.460 0.008 0.000 1.216 366 Y HN -0.727 6.913 8.280 -1.067 0.000 0.474 367 D N 0.024 120.537 120.400 0.188 0.000 2.433 367 D HA -0.022 4.732 4.640 0.191 0.000 0.255 367 D C 0.363 176.681 176.300 0.029 0.000 1.226 367 D CA -1.060 53.026 54.000 0.142 0.000 1.015 367 D CB 1.170 42.010 40.800 0.067 0.000 1.091 367 D HN -0.027 8.440 8.370 0.162 0.000 0.527 368 V N -3.529 116.302 119.914 -0.139 0.000 3.510 368 V HA -0.027 3.305 4.120 -1.313 0.000 0.270 368 V C -0.553 175.365 176.094 -0.294 0.000 1.201 368 V CA 1.359 63.304 62.300 -0.591 0.000 1.166 368 V CB 0.072 31.651 31.823 -0.407 0.000 0.825 368 V HN 0.625 8.837 8.190 0.036 0.000 0.484 369 T N -5.469 109.005 114.554 -0.134 0.000 3.248 369 T HA 0.062 4.357 4.350 -0.091 0.000 0.271 369 T C -0.927 173.730 174.700 -0.071 0.000 1.005 369 T CA -2.073 59.977 62.100 -0.082 0.000 0.902 369 T CB -0.538 68.308 68.868 -0.036 0.000 1.102 369 T HN -0.758 7.455 8.240 -0.082 -0.022 0.548 370 D N 2.107 122.450 120.400 -0.094 0.000 2.443 370 D HA 0.225 4.828 4.640 -0.062 0.000 0.221 370 D C 0.264 176.482 176.300 -0.136 0.000 1.097 370 D CA -1.519 52.430 54.000 -0.085 0.000 0.865 370 D CB 0.835 41.609 40.800 -0.045 0.000 1.034 370 D HN -0.813 7.396 8.370 -0.138 0.078 0.511 371 S N 5.976 121.609 115.700 -0.110 0.000 2.400 371 S HA -0.492 3.908 4.470 -0.117 0.000 0.234 371 S C 0.960 175.468 174.600 -0.154 0.000 1.049 371 S CA 3.101 61.231 58.200 -0.117 0.000 1.039 371 S CB 0.154 63.301 63.200 -0.087 0.000 0.856 371 S HN 0.508 8.767 8.310 -0.085 0.000 0.465 372 R N -1.246 119.153 120.500 -0.167 0.000 2.140 372 R HA -0.325 3.916 4.340 -0.164 0.000 0.250 372 R C 0.918 177.064 176.300 -0.256 0.000 1.150 372 R CA 1.867 57.843 56.100 -0.206 0.000 0.966 372 R CB 0.174 30.326 30.300 -0.248 0.000 0.869 372 R HN -0.886 7.463 8.270 -0.145 -0.166 0.445 373 I N -2.018 118.374 120.570 -0.297 0.000 2.996 373 I HA -0.275 3.701 4.170 -0.323 0.000 0.310 373 I C 0.251 176.205 176.117 -0.271 0.000 1.225 373 I CA 1.270 62.397 61.300 -0.289 0.000 1.442 373 I CB -0.008 37.838 38.000 -0.256 0.000 1.334 373 I HN -0.247 7.684 8.210 -0.289 0.107 0.550 374 T N 5.141 119.524 114.554 -0.285 0.000 2.953 374 T HA -0.018 4.138 4.350 -0.324 0.000 0.247 374 T C 0.052 174.409 174.700 -0.570 0.000 1.029 374 T CA 0.893 62.790 62.100 -0.338 0.000 1.144 374 T CB 1.243 69.996 68.868 -0.192 0.000 0.870 374 T HN -0.230 7.844 8.240 -0.277 0.000 0.446 375 H N 1.095 119.840 119.070 -0.541 0.000 2.600 375 H HA 0.615 5.046 4.556 -0.427 -0.132 0.357 375 H C -2.288 172.834 175.328 -0.343 0.000 1.106 375 H CA -0.806 54.920 56.048 -0.537 0.000 1.193 375 H CB 3.046 32.295 29.762 -0.854 0.000 1.594 375 H HN -0.185 7.864 8.280 -0.386 0.000 0.526 376 Q N 3.221 122.881 119.800 -0.233 0.000 2.325 376 Q HA 0.370 4.706 4.340 -0.006 0.000 0.270 376 Q C -2.073 173.886 176.000 -0.068 0.000 1.020 376 Q CA -1.361 54.300 55.803 -0.237 0.000 0.785 376 Q CB 2.727 30.953 28.738 -0.853 0.000 1.259 376 Q HN -0.026 8.069 8.270 -0.291 0.000 0.452 377 I N 7.326 127.970 120.570 0.122 0.000 2.365 377 I HA 0.874 5.378 4.170 0.157 -0.239 0.291 377 I C -0.039 176.187 176.117 0.183 0.000 1.004 377 I CA -2.253 59.145 61.300 0.163 0.000 1.311 377 I CB -0.381 37.722 38.000 0.171 0.000 1.401 377 I HN 0.282 8.612 8.210 0.201 0.000 0.491 378 V N -1.497 118.535 119.914 0.197 0.000 3.087 378 V HA 0.369 4.604 4.120 0.192 0.000 0.306 378 V C -1.187 175.005 176.094 0.163 0.000 1.187 378 V CA -2.941 59.481 62.300 0.203 0.000 0.999 378 V CB 3.647 35.637 31.823 0.278 0.000 1.049 378 V HN 0.634 8.940 8.190 0.193 0.000 0.431 379 D N 3.068 123.548 120.400 0.132 0.000 2.234 379 D HA -0.065 4.646 4.640 0.118 0.000 0.205 379 D C -0.139 176.211 176.300 0.083 0.000 0.962 379 D CA 2.109 56.173 54.000 0.106 0.000 0.855 379 D CB 0.308 41.159 40.800 0.085 0.000 0.951 379 D HN 0.488 8.937 8.370 0.132 0.000 0.500 380 R N -1.957 118.587 120.500 0.073 0.000 2.547 380 R HA 0.497 4.852 4.340 0.024 0.000 0.280 380 R C -1.933 174.371 176.300 0.006 0.000 1.630 380 R CA -2.836 53.282 56.100 0.031 0.000 1.470 380 R CB 0.690 31.000 30.300 0.016 0.000 1.178 380 R HN -0.320 7.982 8.270 0.092 0.023 0.591 381 P HA -0.051 4.364 4.420 -0.008 0.000 0.226 381 P C 0.084 177.254 177.300 -0.217 0.000 1.153 381 P CA 1.118 64.178 63.100 -0.067 0.000 0.777 381 P CB 0.505 32.176 31.700 -0.048 0.000 0.794 382 G N -1.909 106.786 108.800 -0.175 0.000 2.456 382 G HA2 -0.246 3.550 3.960 -0.274 0.000 0.213 382 G HA3 -0.246 3.627 3.960 -0.146 0.000 0.213 382 G C 1.093 175.907 174.900 -0.144 0.000 1.215 382 G CA 0.658 45.645 45.100 -0.189 0.000 0.805 382 G HN -0.252 7.923 8.290 -0.112 0.048 0.537 383 Q N -0.265 119.478 119.800 -0.095 0.000 2.047 383 Q HA -0.288 4.013 4.340 -0.066 0.000 0.211 383 Q C 1.073 177.015 176.000 -0.096 0.000 1.005 383 Q CA 2.048 57.806 55.803 -0.074 0.000 0.866 383 Q CB 0.013 28.724 28.738 -0.045 0.000 0.938 383 Q HN -0.139 8.084 8.270 -0.077 0.000 0.414 384 Q N -0.321 119.408 119.800 -0.118 0.000 2.296 384 Q HA -0.020 4.245 4.340 -0.125 0.000 0.262 384 Q C -0.465 175.379 176.000 -0.260 0.000 0.981 384 Q CA -0.573 55.132 55.803 -0.164 0.000 0.905 384 Q CB 0.571 29.215 28.738 -0.156 0.000 1.186 384 Q HN -0.657 7.552 8.270 -0.102 0.000 0.399 385 T N 1.477 115.897 114.554 -0.224 0.000 2.619 385 T HA -0.159 4.080 4.350 -0.185 0.000 0.330 385 T C 0.445 174.918 174.700 -0.377 0.000 1.037 385 T CA -0.003 61.965 62.100 -0.220 0.000 1.005 385 T CB 0.740 69.530 68.868 -0.129 0.000 1.084 385 T HN 0.095 8.234 8.240 -0.168 0.000 0.521 386 S N -1.413 114.153 115.700 -0.223 0.000 2.766 386 S HA 0.140 4.262 4.470 -0.580 0.000 0.307 386 S C -0.630 173.946 174.600 -0.041 0.000 1.121 386 S CA -0.988 57.100 58.200 -0.186 0.000 0.980 386 S CB 2.071 65.338 63.200 0.112 0.000 1.159 386 S HN -0.217 8.029 8.310 -0.108 0.000 0.546 387 V N 0.471 120.443 119.914 0.097 0.000 2.656 387 V HA 0.206 4.338 4.120 0.021 0.000 0.307 387 V C -0.642 175.472 176.094 0.034 0.000 1.051 387 V CA -2.126 60.213 62.300 0.065 0.000 0.893 387 V CB 2.836 34.717 31.823 0.096 0.000 0.999 387 V HN 0.021 8.347 8.190 0.227 0.000 0.426 388 I N 5.452 126.022 120.570 -0.000 0.000 3.015 388 I HA -0.339 3.817 4.170 -0.024 0.000 0.309 388 I C 1.288 177.381 176.117 -0.040 0.000 1.229 388 I CA 2.003 63.290 61.300 -0.022 0.000 1.430 388 I CB -0.234 37.750 38.000 -0.026 0.000 1.347 388 I HN 0.537 8.745 8.210 -0.002 0.000 0.544 389 G N 7.795 116.559 108.800 -0.060 0.000 2.498 389 G HA2 -0.454 3.447 3.960 -0.099 0.000 0.229 389 G HA3 -0.454 3.453 3.960 -0.088 0.000 0.229 389 G C -0.590 174.236 174.900 -0.123 0.000 1.156 389 G CA 0.227 45.272 45.100 -0.091 0.000 0.680 389 G HN 0.433 8.688 8.290 -0.059 0.000 0.512 390 R N 2.520 122.967 120.500 -0.089 0.000 2.390 390 R HA 0.077 4.289 4.340 -0.214 0.000 0.291 390 R C -1.356 174.921 176.300 -0.039 0.000 1.070 390 R CA -0.054 55.978 56.100 -0.114 0.000 1.014 390 R CB 1.373 31.629 30.300 -0.074 0.000 1.007 390 R HN -0.325 7.814 8.270 -0.050 0.101 0.466 391 C N 6.145 125.357 119.300 -0.146 0.000 2.322 391 C HA 0.294 4.845 4.460 0.152 0.000 0.324 391 C C -1.299 173.720 174.990 0.048 0.000 1.249 391 C CA -0.892 58.111 59.018 -0.025 0.000 1.453 391 C CB 2.192 29.797 27.740 -0.225 0.000 2.145 391 C HN 0.254 8.300 8.230 -0.307 0.000 0.466 392 Y N 5.986 126.360 120.300 0.124 0.000 2.304 392 Y HA 0.435 5.188 4.550 0.050 -0.174 0.327 392 Y C -0.094 175.889 175.900 0.138 0.000 1.209 392 Y CA 0.292 58.451 58.100 0.098 0.000 1.299 392 Y CB 0.880 39.379 38.460 0.065 0.000 1.249 392 Y HN 0.534 9.260 8.280 0.743 0.000 0.519 393 V N -7.648 112.382 119.914 0.192 0.000 3.232 393 V HA 0.701 5.098 4.120 0.222 -0.144 0.303 393 V C -1.482 174.733 176.094 0.201 0.000 1.311 393 V CA -3.529 58.873 62.300 0.169 0.000 1.061 393 V CB 3.586 35.397 31.823 -0.020 0.000 1.085 393 V HN 0.842 9.117 8.190 0.141 0.000 0.447 394 Q N 0.261 120.223 119.800 0.269 0.000 2.368 394 Q HA 0.633 5.357 4.340 0.222 -0.251 0.237 394 Q C 0.343 176.505 176.000 0.271 0.000 0.987 394 Q CA -2.534 53.434 55.803 0.275 0.000 0.896 394 Q CB 0.058 29.002 28.738 0.344 0.000 1.241 394 Q HN -0.010 8.462 8.270 0.336 0.000 0.485 395 P HA -0.117 4.406 4.420 0.171 0.000 0.239 395 P C 0.136 177.621 177.300 0.307 0.000 1.184 395 P CA 1.808 65.045 63.100 0.228 0.000 0.760 395 P CB 0.035 31.869 31.700 0.224 0.000 0.884 396 Q N -1.295 118.695 119.800 0.317 0.000 2.354 396 Q HA -0.133 4.474 4.340 0.445 0.000 0.203 396 Q C 1.098 177.148 176.000 0.085 0.000 0.933 396 Q CA 2.233 58.226 55.803 0.317 0.000 0.901 396 Q CB -0.180 28.776 28.738 0.363 0.000 1.007 396 Q HN -0.007 8.366 8.270 0.318 0.088 0.495 397 W N 0.719 121.847 121.300 -0.286 0.000 2.350 397 W HA -0.330 3.598 4.660 -1.221 0.000 0.289 397 W C 1.307 177.646 176.519 -0.301 0.000 1.215 397 W CA 4.305 61.279 57.345 -0.618 0.000 1.236 397 W CB 0.064 29.265 29.460 -0.431 0.000 1.130 397 W HN -0.454 7.723 8.180 0.219 0.135 0.541 398 V N -1.843 118.030 119.914 -0.069 0.000 2.346 398 V HA -0.429 3.427 4.120 -0.440 0.000 0.244 398 V C 1.813 177.681 176.094 -0.377 0.000 1.037 398 V CA 2.969 65.076 62.300 -0.322 0.000 1.029 398 V CB -0.874 30.694 31.823 -0.424 0.000 0.663 398 V HN -0.442 7.789 8.190 0.101 0.020 0.454 399 F N -0.156 119.684 119.950 -0.183 0.000 2.161 399 F HA -0.424 4.016 4.527 -0.145 0.000 0.300 399 F C 2.272 177.963 175.800 -0.180 0.000 1.089 399 F CA 4.461 62.374 58.000 -0.144 0.000 1.282 399 F CB -0.623 38.341 39.000 -0.059 0.000 1.010 399 F HN -0.858 7.409 8.300 -0.055 0.000 0.485 400 D N -2.208 118.157 120.400 -0.057 0.000 2.224 400 D HA -0.132 4.489 4.640 -0.031 0.000 0.205 400 D C 2.261 178.406 176.300 -0.259 0.000 0.965 400 D CA 3.574 57.498 54.000 -0.127 0.000 0.852 400 D CB -0.451 40.266 40.800 -0.139 0.000 0.947 400 D HN -0.094 8.209 8.370 -0.085 0.015 0.494 401 S N 0.158 115.590 115.700 -0.445 0.000 2.348 401 S HA -0.145 4.135 4.470 -0.443 -0.077 0.219 401 S C 2.324 176.693 174.600 -0.385 0.000 1.033 401 S CA 3.212 61.113 58.200 -0.499 0.000 0.974 401 S CB 0.114 62.868 63.200 -0.744 0.000 0.868 401 S HN -0.907 6.958 8.310 -0.500 0.144 0.459 402 V N -0.396 119.251 119.914 -0.446 0.000 2.324 402 V HA -0.477 3.181 4.120 -0.771 0.000 0.250 402 V C 1.826 177.819 176.094 -0.167 0.000 1.060 402 V CA 3.761 65.741 62.300 -0.533 0.000 1.042 402 V CB -0.586 30.819 31.823 -0.697 0.000 0.650 402 V HN 0.296 8.222 8.190 -0.440 0.000 0.450 403 N N 1.955 120.596 118.700 -0.098 0.000 2.244 403 N HA -0.188 4.569 4.740 0.028 0.000 0.183 403 N C 0.595 176.083 175.510 -0.037 0.000 1.016 403 N CA 2.351 55.390 53.050 -0.018 0.000 0.866 403 N CB 0.081 38.572 38.487 0.006 0.000 0.980 403 N HN -0.381 7.918 8.380 -0.122 0.008 0.430 404 A N -2.209 120.560 122.820 -0.085 0.000 2.275 404 A HA 0.111 4.405 4.320 -0.043 0.000 0.212 404 A C -0.547 176.987 177.584 -0.084 0.000 1.201 404 A CA 0.011 52.004 52.037 -0.075 0.000 0.843 404 A CB 0.557 19.505 19.000 -0.088 0.000 0.873 404 A HN -0.742 7.215 8.150 -0.131 0.114 0.492 405 R N -5.242 115.197 120.500 -0.102 0.000 3.387 405 R HA -0.359 3.910 4.340 -0.118 0.000 0.254 405 R C -1.437 174.795 176.300 -0.114 0.000 1.006 405 R CA 1.105 57.149 56.100 -0.093 0.000 0.677 405 R CB -2.936 27.346 30.300 -0.030 0.000 1.063 405 R HN -0.154 7.841 8.270 -0.110 0.209 0.453 406 L N -3.155 117.971 121.223 -0.162 0.000 2.653 406 L HA 0.240 4.523 4.340 -0.094 0.000 0.257 406 L C -1.768 175.002 176.870 -0.168 0.000 0.969 406 L CA -0.834 53.934 54.840 -0.122 0.000 0.869 406 L CB 3.644 45.661 42.059 -0.069 0.000 1.439 406 L HN -0.449 7.645 8.230 -0.215 0.006 0.414 407 L N 2.091 123.276 121.223 -0.063 0.000 2.385 407 L HA 0.054 4.278 4.340 -0.194 0.000 0.285 407 L C -0.468 176.442 176.870 0.067 0.000 1.125 407 L CA -0.724 54.118 54.840 0.003 0.000 0.890 407 L CB -0.967 41.225 42.059 0.221 0.000 1.251 407 L HN 0.037 8.260 8.230 -0.012 0.000 0.445 408 L N 4.222 125.358 121.223 -0.146 0.000 2.467 408 L HA 0.128 4.517 4.340 0.082 0.000 0.270 408 L C -0.768 176.429 176.870 0.545 0.000 1.205 408 L CA -1.655 53.224 54.840 0.065 0.000 0.828 408 L CB -0.019 41.928 42.059 -0.187 0.000 1.101 408 L HN -0.275 7.608 8.230 -0.579 0.000 0.479 409 P HA 0.086 4.714 4.420 0.346 0.000 0.269 409 P C 0.142 177.741 177.300 0.498 0.000 1.263 409 P CA -0.429 62.911 63.100 0.400 0.000 0.813 409 P CB -0.879 30.972 31.700 0.252 0.000 0.868 410 V N 3.666 123.803 119.914 0.370 0.000 2.794 410 V HA -0.447 3.724 4.120 0.085 0.000 0.260 410 V C 0.640 176.866 176.094 0.219 0.000 1.103 410 V CA 2.146 64.505 62.300 0.097 0.000 1.125 410 V CB -0.806 30.861 31.823 -0.261 0.000 0.702 410 V HN -0.009 8.374 8.190 0.322 0.000 0.494 411 A N -1.811 121.116 122.820 0.177 0.000 2.076 411 A HA -0.184 4.172 4.320 0.060 0.000 0.220 411 A C 1.931 179.644 177.584 0.215 0.000 1.160 411 A CA 2.385 54.502 52.037 0.135 0.000 0.653 411 A CB -0.564 18.484 19.000 0.080 0.000 0.801 411 A HN -0.009 8.175 8.150 0.175 0.071 0.455 412 E N -2.465 117.908 120.200 0.288 0.000 2.190 412 E HA -0.152 4.275 4.350 0.128 0.000 0.191 412 E C 0.653 177.336 176.600 0.139 0.000 0.978 412 E CA 1.400 57.925 56.400 0.207 0.000 0.839 412 E CB 0.750 30.586 29.700 0.226 0.000 0.787 412 E HN -0.181 8.246 8.360 0.366 0.153 0.473 413 Y N -2.118 118.337 120.300 0.259 0.000 2.811 413 Y HA 0.087 4.759 4.550 0.203 0.000 0.330 413 Y C -1.979 174.060 175.900 0.230 0.000 1.081 413 Y CA -1.277 56.969 58.100 0.244 0.000 1.408 413 Y CB -1.006 37.654 38.460 0.333 0.000 1.235 413 Y HN -0.839 7.730 8.280 0.660 0.108 0.529 414 F N 0.000 120.036 119.950 0.143 0.000 2.286 414 F HA 0.000 4.589 4.527 0.104 0.000 0.279 414 F CA 0.000 58.054 58.000 0.090 0.000 1.383 414 F CB 0.000 39.037 39.000 0.062 0.000 1.145 414 F HN 0.000 8.409 8.300 0.330 0.089 0.574