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 1ufm_1_A DATA FIRST_RESID 289 DATA SEQUENCE GSSGSSGGSS ILDRAVIEHN LLSASKLYNN ITFEELGALL EIPAAKAEKI DATA SEQUENCE ASQMITEGRM NGFIDQIDGI VHFETREASG PSSG 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 289 G HA2 0.000 nan 3.960 nan 0.000 0.244 289 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 289 G C 0.000 174.895 174.900 -0.009 0.000 0.946 289 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 290 S N 4.070 119.765 115.700 -0.007 0.000 2.686 290 S HA 0.064 4.528 4.470 -0.009 0.000 0.324 290 S C -0.108 174.485 174.600 -0.011 0.000 1.172 290 S CA 0.224 58.419 58.200 -0.008 0.000 1.127 290 S CB 0.230 63.427 63.200 -0.005 0.000 1.338 290 S HN -0.013 8.294 8.310 -0.005 0.000 0.547 291 S N 5.269 120.959 115.700 -0.017 0.000 2.608 291 S HA 0.180 4.637 4.470 -0.022 0.000 0.291 291 S C 0.882 175.467 174.600 -0.026 0.000 1.146 291 S CA -0.534 57.651 58.200 -0.024 0.000 1.043 291 S CB 1.954 65.134 63.200 -0.033 0.000 1.037 291 S HN -0.139 8.162 8.310 -0.017 0.000 0.520 292 G N 3.131 111.912 108.800 -0.032 0.000 2.739 292 G HA2 -0.209 3.739 3.960 -0.020 0.000 0.216 292 G HA3 -0.209 3.729 3.960 -0.036 0.000 0.216 292 G C -0.610 174.272 174.900 -0.030 0.000 1.298 292 G CA 0.087 45.169 45.100 -0.030 0.000 0.804 292 G HN 0.410 8.678 8.290 -0.037 0.000 0.623 293 S N -0.405 115.270 115.700 -0.042 0.000 3.590 293 S HA -0.210 4.233 4.470 -0.045 0.000 0.527 293 S C -1.411 173.173 174.600 -0.027 0.000 0.745 293 S CA 0.290 58.468 58.200 -0.036 0.000 1.392 293 S CB 0.261 63.443 63.200 -0.030 0.000 0.906 293 S HN 0.208 8.484 8.310 -0.056 0.000 0.760 294 S N 1.534 117.218 115.700 -0.027 0.000 2.474 294 S HA 0.213 4.674 4.470 -0.015 0.000 0.320 294 S C 0.473 175.064 174.600 -0.015 0.000 1.067 294 S CA -0.534 57.656 58.200 -0.018 0.000 1.127 294 S CB 0.339 63.529 63.200 -0.015 0.000 0.971 294 S HN 0.028 8.317 8.310 -0.035 0.000 0.472 295 G N 4.911 113.704 108.800 -0.012 0.000 2.648 295 G HA2 0.095 4.048 3.960 -0.011 0.000 0.217 295 G HA3 0.095 4.049 3.960 -0.009 0.000 0.217 295 G C -1.510 173.386 174.900 -0.006 0.000 1.386 295 G CA 0.113 45.208 45.100 -0.009 0.000 0.920 295 G HN -0.004 8.279 8.290 -0.011 0.000 0.540 296 G N -1.172 107.626 108.800 -0.004 0.000 2.478 296 G HA2 0.362 4.321 3.960 -0.001 0.000 0.317 296 G HA3 0.362 4.321 3.960 -0.002 0.000 0.317 296 G C -1.022 173.877 174.900 -0.002 0.000 1.259 296 G CA -0.697 44.402 45.100 -0.002 0.000 0.933 296 G HN -0.005 8.282 8.290 -0.005 0.000 0.478 297 S N 2.669 118.369 115.700 -0.000 0.000 3.798 297 S HA 0.090 4.560 4.470 -0.000 0.000 0.227 297 S C -1.197 173.404 174.600 0.002 0.000 1.126 297 S CA 0.470 58.670 58.200 0.000 0.000 1.030 297 S CB 1.459 64.659 63.200 -0.000 0.000 1.189 297 S HN 0.372 8.682 8.310 0.001 0.000 0.464 298 S N 1.533 117.234 115.700 0.003 0.000 2.532 298 S HA 0.233 4.705 4.470 0.004 0.000 0.299 298 S C -0.328 174.276 174.600 0.005 0.000 1.105 298 S CA -0.274 57.928 58.200 0.004 0.000 1.018 298 S CB 1.882 65.085 63.200 0.005 0.000 1.021 298 S HN -0.395 7.917 8.310 0.003 0.000 0.483 299 I N 1.633 122.206 120.570 0.005 0.000 3.874 299 I HA 0.145 4.318 4.170 0.006 0.000 0.331 299 I C 0.037 176.159 176.117 0.007 0.000 1.489 299 I CA -0.799 60.504 61.300 0.006 0.000 1.187 299 I CB -0.347 37.656 38.000 0.004 0.000 1.150 299 I HN 0.238 8.450 8.210 0.004 0.000 0.412 300 L N -2.131 119.096 121.223 0.008 0.000 2.477 300 L HA -0.156 4.189 4.340 0.008 0.000 0.289 300 L C -0.431 176.446 176.870 0.011 0.000 1.279 300 L CA 0.481 55.327 54.840 0.009 0.000 0.825 300 L CB 0.615 42.681 42.059 0.011 0.000 1.085 300 L HN -0.554 7.596 8.230 0.008 0.085 0.548 301 D N -0.303 120.104 120.400 0.012 0.000 2.402 301 D HA -0.204 4.442 4.640 0.010 0.000 0.268 301 D C 0.996 177.307 176.300 0.019 0.000 1.294 301 D CA 1.424 55.432 54.000 0.013 0.000 0.945 301 D CB 0.279 41.087 40.800 0.013 0.000 1.112 301 D HN 0.094 8.471 8.370 0.012 0.000 0.517 302 R N 6.538 127.049 120.500 0.018 0.000 2.148 302 R HA -0.261 4.094 4.340 0.025 0.000 0.223 302 R C 1.114 177.432 176.300 0.031 0.000 1.088 302 R CA 2.720 58.834 56.100 0.023 0.000 0.985 302 R CB -0.068 30.244 30.300 0.020 0.000 0.880 302 R HN 0.229 8.507 8.270 0.014 0.000 0.451 303 A N -1.415 121.420 122.820 0.025 0.000 1.930 303 A HA -0.142 4.198 4.320 0.032 0.000 0.217 303 A C 1.367 178.983 177.584 0.053 0.000 1.175 303 A CA 2.822 54.876 52.037 0.027 0.000 0.627 303 A CB -0.768 18.234 19.000 0.003 0.000 0.815 303 A HN -0.394 7.865 8.150 0.017 -0.099 0.443 304 V N -0.251 119.691 119.914 0.047 0.000 2.295 304 V HA -0.464 3.712 4.120 0.093 0.000 0.246 304 V C 1.913 178.053 176.094 0.076 0.000 1.049 304 V CA 4.836 67.177 62.300 0.068 0.000 1.024 304 V CB 0.122 31.971 31.823 0.044 0.000 0.648 304 V HN -0.764 7.472 8.190 0.032 -0.027 0.447 305 I N -0.144 120.458 120.570 0.054 0.000 2.226 305 I HA -0.647 3.546 4.170 0.040 0.000 0.245 305 I C 1.942 178.095 176.117 0.061 0.000 1.100 305 I CA 4.947 66.276 61.300 0.049 0.000 1.374 305 I CB -0.562 37.463 38.000 0.042 0.000 1.057 305 I HN -0.698 7.539 8.210 0.045 0.000 0.413 306 E N -0.226 120.017 120.200 0.072 0.000 2.058 306 E HA -0.446 3.948 4.350 0.074 0.000 0.194 306 E C 2.653 179.316 176.600 0.105 0.000 0.997 306 E CA 3.433 59.882 56.400 0.083 0.000 0.801 306 E CB -0.176 29.570 29.700 0.077 0.000 0.746 306 E HN -0.174 8.157 8.360 0.066 0.069 0.450 307 H N -0.220 118.851 119.070 0.002 0.000 2.326 307 H HA -0.249 4.301 4.556 -0.010 0.000 0.301 307 H C 2.231 177.545 175.328 -0.024 0.000 1.081 307 H CA 3.457 59.500 56.048 -0.009 0.000 1.334 307 H CB 0.162 29.920 29.762 -0.007 0.000 1.385 307 H HN 0.155 8.554 8.280 0.198 0.000 0.504 308 N N 0.381 119.086 118.700 0.008 0.000 2.137 308 N HA -0.358 4.325 4.740 -0.095 0.000 0.190 308 N C 2.388 177.828 175.510 -0.116 0.000 1.017 308 N CA 3.335 56.349 53.050 -0.061 0.000 0.859 308 N CB -0.620 37.862 38.487 -0.009 0.000 1.002 308 N HN 0.750 9.048 8.380 0.087 0.133 0.428 309 L N -0.575 120.610 121.223 -0.063 0.000 2.046 309 L HA -0.295 4.005 4.340 -0.066 0.000 0.208 309 L C 1.819 178.549 176.870 -0.234 0.000 1.077 309 L CA 3.852 58.652 54.840 -0.066 0.000 0.747 309 L CB -0.279 41.827 42.059 0.078 0.000 0.896 309 L HN 0.466 8.495 8.230 -0.006 0.198 0.432 310 L N -2.871 118.242 121.223 -0.184 0.000 2.109 310 L HA -0.342 3.880 4.340 -0.196 0.000 0.207 310 L C 2.301 178.982 176.870 -0.316 0.000 1.086 310 L CA 2.621 57.329 54.840 -0.220 0.000 0.760 310 L CB -0.592 41.387 42.059 -0.133 0.000 0.910 310 L HN -0.389 7.663 8.230 -0.125 0.103 0.437 311 S N -0.851 114.636 115.700 -0.354 0.000 2.355 311 S HA -0.410 3.882 4.470 -0.298 0.000 0.222 311 S C 1.698 176.156 174.600 -0.237 0.000 1.031 311 S CA 3.812 61.832 58.200 -0.301 0.000 0.993 311 S CB 0.083 63.117 63.200 -0.276 0.000 0.859 311 S HN 0.526 8.418 8.310 -0.361 0.202 0.453 312 A N -0.192 122.465 122.820 -0.272 0.000 1.930 312 A HA -0.181 4.180 4.320 0.068 0.000 0.217 312 A C 1.481 178.744 177.584 -0.536 0.000 1.175 312 A CA 2.771 54.667 52.037 -0.234 0.000 0.627 312 A CB -0.593 18.246 19.000 -0.269 0.000 0.815 312 A HN 0.444 8.304 8.150 -0.285 0.118 0.443 313 S N -4.364 110.772 115.700 -0.940 0.000 2.419 313 S HA -0.299 3.219 4.470 -1.586 0.000 0.233 313 S C 0.877 175.280 174.600 -0.329 0.000 1.016 313 S CA 2.588 60.198 58.200 -0.985 0.000 0.974 313 S CB 0.215 63.000 63.200 -0.690 0.000 0.786 313 S HN -0.305 7.413 8.310 -0.828 0.096 0.492 314 K N -0.972 119.274 120.400 -0.255 0.000 2.354 314 K HA 0.100 4.357 4.320 -0.105 0.000 0.194 314 K C 0.557 177.082 176.600 -0.126 0.000 1.038 314 K CA 0.770 56.971 56.287 -0.144 0.000 1.052 314 K CB 0.798 33.222 32.500 -0.127 0.000 0.861 314 K HN -0.607 7.308 8.250 -0.294 0.159 0.535 315 L N -2.358 118.783 121.223 -0.137 0.000 2.639 315 L HA 0.073 4.315 4.340 -0.163 0.000 0.183 315 L C 0.480 177.252 176.870 -0.163 0.000 1.308 315 L CA 0.565 55.314 54.840 -0.152 0.000 0.875 315 L CB 0.840 42.822 42.059 -0.128 0.000 1.189 315 L HN -0.635 7.301 8.230 -0.165 0.196 0.523 316 Y N -1.525 118.703 120.300 -0.120 0.000 2.537 316 Y HA -0.223 4.298 4.550 -0.049 0.000 0.339 316 Y C 0.768 176.658 175.900 -0.017 0.000 1.066 316 Y CA 1.126 59.190 58.100 -0.060 0.000 1.357 316 Y CB -0.663 37.774 38.460 -0.038 0.000 1.175 316 Y HN -0.688 7.775 8.280 0.305 0.000 0.525 317 N N 1.905 120.656 118.700 0.085 0.000 2.104 317 N HA -0.390 4.385 4.740 0.059 0.000 0.190 317 N C -1.145 174.420 175.510 0.092 0.000 1.024 317 N CA 2.854 55.942 53.050 0.064 0.000 0.853 317 N CB 0.800 39.291 38.487 0.007 0.000 1.008 317 N HN 0.455 8.848 8.380 0.023 0.000 0.424 318 N N -4.980 113.769 118.700 0.082 0.000 2.371 318 N HA 0.259 4.983 4.740 -0.027 0.000 0.280 318 N C -1.907 173.606 175.510 0.005 0.000 1.084 318 N CA -0.558 52.471 53.050 -0.035 0.000 0.892 318 N CB 3.180 41.537 38.487 -0.216 0.000 1.653 318 N HN -0.691 7.756 8.380 0.110 -0.000 0.480 319 I N 0.874 121.403 120.570 -0.068 0.000 2.827 319 I HA 0.402 4.515 4.170 -0.096 0.000 0.298 319 I C -1.748 174.208 176.117 -0.269 0.000 1.235 319 I CA -1.751 59.481 61.300 -0.114 0.000 1.021 319 I CB 3.879 41.818 38.000 -0.102 0.000 1.259 319 I HN 0.124 8.240 8.210 -0.157 0.000 0.427 320 T N 2.114 116.515 114.554 -0.255 0.000 2.874 320 T HA 0.263 4.239 4.350 -0.622 0.000 0.281 320 T C 1.405 175.929 174.700 -0.293 0.000 0.994 320 T CA -0.931 60.948 62.100 -0.368 0.000 1.015 320 T CB 1.540 70.289 68.868 -0.198 0.000 1.028 320 T HN -0.127 8.007 8.240 -0.176 0.000 0.523 321 F N 0.861 120.780 119.950 -0.052 0.000 2.161 321 F HA -0.384 4.118 4.527 -0.041 0.000 0.300 321 F C 2.214 177.993 175.800 -0.035 0.000 1.089 321 F CA 4.392 62.368 58.000 -0.041 0.000 1.282 321 F CB -1.016 37.964 39.000 -0.033 0.000 1.010 321 F HN 0.187 8.046 8.300 -0.734 0.000 0.485 322 E N -1.512 118.766 120.200 0.131 0.000 2.051 322 E HA -0.424 3.972 4.350 0.078 0.000 0.192 322 E C 2.252 178.858 176.600 0.010 0.000 0.991 322 E CA 3.558 59.997 56.400 0.064 0.000 0.799 322 E CB -0.669 29.058 29.700 0.045 0.000 0.748 322 E HN 0.175 8.601 8.360 0.122 0.007 0.449 323 E N -0.622 119.559 120.200 -0.033 0.000 2.072 323 E HA -0.228 4.087 4.350 -0.058 0.000 0.190 323 E C 2.656 179.193 176.600 -0.106 0.000 0.982 323 E CA 2.472 58.824 56.400 -0.079 0.000 0.803 323 E CB 0.085 29.715 29.700 -0.116 0.000 0.755 323 E HN -0.827 7.505 8.360 -0.045 0.000 0.453 324 L N -0.313 120.856 121.223 -0.090 0.000 2.042 324 L HA -0.295 3.962 4.340 -0.138 0.000 0.210 324 L C 2.120 178.981 176.870 -0.015 0.000 1.076 324 L CA 3.060 57.863 54.840 -0.061 0.000 0.749 324 L CB -0.307 41.758 42.059 0.011 0.000 0.893 324 L HN 0.780 8.836 8.230 -0.083 0.125 0.432 325 G N -3.154 105.659 108.800 0.022 0.000 2.422 325 G HA2 -0.316 3.612 3.960 0.035 0.000 0.218 325 G HA3 -0.316 3.770 3.960 0.044 -0.100 0.218 325 G C 0.397 175.299 174.900 0.003 0.000 1.140 325 G CA 1.740 46.858 45.100 0.029 0.000 0.775 325 G HN 0.459 8.655 8.290 0.041 0.119 0.545 326 A N 1.274 124.086 122.820 -0.013 0.000 2.014 326 A HA -0.206 4.110 4.320 -0.007 0.000 0.218 326 A C 1.809 179.376 177.584 -0.029 0.000 1.163 326 A CA 2.362 54.388 52.037 -0.018 0.000 0.652 326 A CB -0.432 18.554 19.000 -0.023 0.000 0.808 326 A HN -0.370 7.646 8.150 -0.019 0.123 0.449 327 L N -1.848 119.342 121.223 -0.055 0.000 2.131 327 L HA -0.118 4.193 4.340 -0.047 0.000 0.206 327 L C 1.090 177.944 176.870 -0.027 0.000 1.087 327 L CA 2.763 57.566 54.840 -0.062 0.000 0.767 327 L CB 0.358 42.334 42.059 -0.138 0.000 0.917 327 L HN -0.305 7.751 8.230 -0.070 0.132 0.441 328 L N -5.281 115.933 121.223 -0.016 0.000 2.592 328 L HA 0.030 4.373 4.340 0.004 0.000 0.227 328 L C -0.122 176.752 176.870 0.007 0.000 1.127 328 L CA 0.095 54.936 54.840 0.003 0.000 0.884 328 L CB -0.083 41.985 42.059 0.014 0.000 1.065 328 L HN -0.600 7.538 8.230 -0.018 0.082 0.457 329 E N -6.279 113.923 120.200 0.002 0.000 3.370 329 E HA -0.336 3.996 4.350 0.002 0.020 0.291 329 E C -0.766 175.839 176.600 0.008 0.000 0.916 329 E CA 1.424 57.827 56.400 0.005 0.000 0.981 329 E CB -1.300 28.404 29.700 0.006 0.000 1.498 329 E HN -0.529 7.700 8.360 -0.005 0.128 0.452 330 I N -7.539 113.038 120.570 0.012 0.000 2.793 330 I HA 0.631 4.808 4.170 0.012 0.000 0.313 330 I C -2.749 173.379 176.117 0.018 0.000 0.998 330 I CA -3.183 58.127 61.300 0.015 0.000 1.140 330 I CB 1.888 39.900 38.000 0.020 0.000 1.327 330 I HN -0.311 7.790 8.210 0.013 0.117 0.491 331 P HA 0.267 4.698 4.420 0.018 0.000 0.274 331 P C 0.078 177.393 177.300 0.026 0.000 1.237 331 P CA -0.765 62.344 63.100 0.015 0.000 0.793 331 P CB 0.986 32.687 31.700 0.002 0.000 0.977 332 A N 2.069 124.911 122.820 0.037 0.000 1.978 332 A HA -0.289 4.272 4.320 0.147 -0.152 0.220 332 A C 2.325 179.881 177.584 -0.046 0.000 1.170 332 A CA 3.132 55.212 52.037 0.073 0.000 0.636 332 A CB -0.626 18.445 19.000 0.118 0.000 0.810 332 A HN 0.460 8.630 8.150 0.033 0.000 0.448 333 A N -2.065 120.714 122.820 -0.069 0.000 1.902 333 A HA -0.237 3.970 4.320 -0.189 0.000 0.217 333 A C 2.336 179.874 177.584 -0.077 0.000 1.181 333 A CA 2.900 54.871 52.037 -0.109 0.000 0.623 333 A CB -0.779 18.177 19.000 -0.073 0.000 0.818 333 A HN 0.340 8.455 8.150 -0.038 0.012 0.443 334 K N -0.923 119.459 120.400 -0.030 0.000 2.031 334 K HA -0.282 4.029 4.320 -0.015 0.000 0.205 334 K C 2.000 178.609 176.600 0.015 0.000 1.049 334 K CA 3.317 59.599 56.287 -0.007 0.000 0.939 334 K CB -0.146 32.356 32.500 0.004 0.000 0.717 334 K HN -0.709 7.438 8.250 -0.018 0.093 0.438 335 A N -1.622 121.223 122.820 0.042 0.000 1.972 335 A HA -0.210 4.163 4.320 0.088 0.000 0.219 335 A C 2.087 179.751 177.584 0.134 0.000 1.169 335 A CA 3.121 55.218 52.037 0.100 0.000 0.635 335 A CB -0.990 18.090 19.000 0.134 0.000 0.810 335 A HN 0.659 8.719 8.150 0.039 0.114 0.446 336 E N -1.096 119.122 120.200 0.029 0.000 2.046 336 E HA -0.287 4.137 4.350 0.123 0.000 0.190 336 E C 2.335 178.899 176.600 -0.060 0.000 0.982 336 E CA 3.322 59.642 56.400 -0.132 0.000 0.800 336 E CB -0.081 29.210 29.700 -0.682 0.000 0.756 336 E HN 0.435 8.546 8.360 -0.038 0.226 0.449 337 K N -1.040 119.323 120.400 -0.061 0.000 2.025 337 K HA -0.192 4.106 4.320 -0.038 0.000 0.207 337 K C 2.649 179.257 176.600 0.014 0.000 1.049 337 K CA 3.001 59.270 56.287 -0.029 0.000 0.933 337 K CB 0.094 32.574 32.500 -0.034 0.000 0.714 337 K HN -0.158 7.943 8.250 -0.073 0.105 0.438 338 I N -0.360 120.228 120.570 0.030 0.000 2.179 338 I HA -0.307 3.888 4.170 0.041 0.000 0.242 338 I C 2.299 178.461 176.117 0.076 0.000 1.088 338 I CA 3.762 65.093 61.300 0.051 0.000 1.357 338 I CB -1.034 36.999 38.000 0.055 0.000 1.051 338 I HN 0.783 8.883 8.210 0.024 0.124 0.409 339 A N -0.796 122.084 122.820 0.100 0.000 1.883 339 A HA -0.359 4.051 4.320 0.150 0.000 0.217 339 A C 2.264 179.903 177.584 0.092 0.000 1.186 339 A CA 3.564 55.675 52.037 0.124 0.000 0.624 339 A CB -0.948 18.142 19.000 0.151 0.000 0.822 339 A HN 0.378 8.463 8.150 0.104 0.127 0.444 340 S N -1.202 114.542 115.700 0.073 0.000 2.368 340 S HA -0.405 4.105 4.470 0.067 0.000 0.224 340 S C 2.072 176.703 174.600 0.051 0.000 1.029 340 S CA 3.703 61.938 58.200 0.058 0.000 0.988 340 S CB -0.144 63.078 63.200 0.036 0.000 0.838 340 S HN -0.122 8.050 8.310 0.066 0.177 0.462 341 Q N 2.223 122.050 119.800 0.045 0.000 2.124 341 Q HA -0.296 4.065 4.340 0.034 0.000 0.202 341 Q C 2.819 178.850 176.000 0.051 0.000 0.977 341 Q CA 3.053 58.880 55.803 0.040 0.000 0.850 341 Q CB -0.031 28.727 28.738 0.033 0.000 0.901 341 Q HN 0.566 8.661 8.270 0.042 0.200 0.429 342 M N -1.295 118.344 119.600 0.066 0.000 2.117 342 M HA -0.310 4.209 4.480 0.065 0.000 0.262 342 M C 2.821 179.166 176.300 0.076 0.000 1.065 342 M CA 3.322 58.667 55.300 0.076 0.000 1.114 342 M CB -0.313 32.348 32.600 0.101 0.000 1.361 342 M HN 0.448 8.580 8.290 0.072 0.201 0.408 343 I N 0.815 121.432 120.570 0.079 0.000 2.252 343 I HA -0.365 4.137 4.170 0.085 -0.280 0.245 343 I C 2.103 178.258 176.117 0.063 0.000 1.102 343 I CA 3.492 64.839 61.300 0.077 0.000 1.385 343 I CB 0.110 38.158 38.000 0.080 0.000 1.064 343 I HN -0.314 7.862 8.210 0.079 0.082 0.414 344 T N 0.087 114.673 114.554 0.054 0.000 2.867 344 T HA -0.319 4.057 4.350 0.043 0.000 0.268 344 T C 1.492 176.216 174.700 0.040 0.000 1.057 344 T CA 4.129 66.255 62.100 0.043 0.000 1.136 344 T CB 0.076 68.966 68.868 0.036 0.000 0.874 344 T HN -0.334 7.866 8.240 0.054 0.072 0.466 345 E N -1.166 119.060 120.200 0.043 0.000 2.482 345 E HA -0.078 4.292 4.350 0.033 0.000 0.196 345 E C 0.264 176.889 176.600 0.042 0.000 1.047 345 E CA 0.333 56.756 56.400 0.039 0.000 0.869 345 E CB 0.240 29.964 29.700 0.040 0.000 0.836 345 E HN -0.181 7.997 8.360 0.048 0.211 0.520 346 G N -1.470 107.359 108.800 0.048 0.000 2.205 346 G HA2 -0.436 3.613 3.960 0.053 0.000 0.261 346 G HA3 -0.436 3.549 3.960 0.042 0.000 0.261 346 G C 0.765 175.698 174.900 0.055 0.000 0.980 346 G CA 0.778 45.907 45.100 0.049 0.000 0.632 346 G HN -0.252 7.861 8.290 0.052 0.208 0.533 347 R N -0.570 119.965 120.500 0.058 0.000 2.083 347 R HA -0.273 4.101 4.340 0.056 0.000 0.237 347 R C 0.234 176.578 176.300 0.073 0.000 1.137 347 R CA 1.906 58.044 56.100 0.063 0.000 0.951 347 R CB 0.524 30.863 30.300 0.066 0.000 0.851 347 R HN -0.139 8.073 8.270 0.056 0.091 0.434 348 M N -1.926 117.728 119.600 0.090 0.000 2.436 348 M HA 0.072 4.617 4.480 0.107 0.000 0.331 348 M C -2.066 174.301 176.300 0.112 0.000 1.135 348 M CA -0.531 54.841 55.300 0.120 0.000 0.987 348 M CB 3.150 35.857 32.600 0.179 0.000 1.687 348 M HN -0.539 7.678 8.290 0.088 0.126 0.445 349 N N 4.100 122.872 118.700 0.120 0.000 2.400 349 N HA 0.184 4.982 4.740 0.098 0.000 0.288 349 N C -0.934 174.651 175.510 0.125 0.000 1.024 349 N CA -0.386 52.730 53.050 0.109 0.000 0.894 349 N CB 2.765 41.306 38.487 0.091 0.000 1.173 349 N HN 0.238 8.696 8.380 0.130 0.000 0.487 350 G N 1.665 110.539 108.800 0.125 0.000 2.270 350 G HA2 -0.159 3.922 3.960 0.202 0.000 0.268 350 G HA3 -0.159 3.836 3.960 0.057 0.000 0.268 350 G C -2.544 172.467 174.900 0.186 0.000 1.312 350 G CA -0.276 44.906 45.100 0.136 0.000 1.050 350 G HN -0.121 8.244 8.290 0.125 0.000 0.474 351 F N -3.779 116.176 119.950 0.008 0.000 2.662 351 F HA 0.504 5.031 4.527 -0.001 0.000 0.312 351 F C -2.853 172.935 175.800 -0.020 0.000 1.113 351 F CA -2.302 55.689 58.000 -0.014 0.000 0.951 351 F CB 1.579 40.552 39.000 -0.046 0.000 1.344 351 F HN -0.439 7.656 8.300 -0.342 0.000 0.462 352 I N -0.079 120.584 120.570 0.156 0.000 2.336 352 I HA 0.058 4.153 4.170 -0.125 0.000 0.292 352 I C -1.486 174.787 176.117 0.260 0.000 0.991 352 I CA -0.666 60.686 61.300 0.085 0.000 1.227 352 I CB 1.894 39.990 38.000 0.160 0.000 1.366 352 I HN 0.072 8.450 8.210 0.281 0.000 0.466 353 D N 7.865 128.368 120.400 0.171 0.000 2.365 353 D HA 0.067 4.908 4.640 0.336 0.000 0.237 353 D C -0.297 176.131 176.300 0.214 0.000 1.190 353 D CA -1.091 53.060 54.000 0.251 0.000 0.867 353 D CB 0.886 41.842 40.800 0.260 0.000 1.050 353 D HN 0.223 8.612 8.370 0.031 0.000 0.491 354 Q N 4.239 124.152 119.800 0.189 0.000 2.424 354 Q HA -0.066 4.412 4.340 0.230 0.000 0.204 354 Q C 1.239 177.312 176.000 0.122 0.000 0.933 354 Q CA 1.363 57.264 55.803 0.164 0.000 0.929 354 Q CB 0.478 29.280 28.738 0.107 0.000 1.037 354 Q HN 0.350 8.722 8.270 0.169 0.000 0.511 355 I N -0.442 120.192 120.570 0.107 0.000 2.286 355 I HA -0.294 3.914 4.170 0.062 0.000 0.245 355 I C 1.022 177.187 176.117 0.081 0.000 1.104 355 I CA 2.838 64.185 61.300 0.078 0.000 1.397 355 I CB 0.359 38.397 38.000 0.063 0.000 1.072 355 I HN 0.141 8.619 8.210 0.119 -0.196 0.417 356 D N -1.956 118.502 120.400 0.096 0.000 2.417 356 D HA 0.118 4.794 4.640 0.061 0.000 0.207 356 D C 0.490 176.833 176.300 0.072 0.000 1.075 356 D CA 0.003 54.046 54.000 0.072 0.000 0.851 356 D CB 0.976 41.815 40.800 0.065 0.000 0.976 356 D HN -0.525 8.194 8.370 0.117 -0.278 0.505 357 G N -0.536 108.342 108.800 0.131 0.000 2.198 357 G HA2 -0.487 3.828 3.960 0.511 0.000 0.257 357 G HA3 -0.487 3.655 3.960 0.303 0.000 0.257 357 G C -1.356 173.442 174.900 -0.170 0.000 1.042 357 G CA 0.727 45.986 45.100 0.265 0.000 0.791 357 G HN -0.242 7.954 8.290 0.150 0.184 0.502 358 I N -1.982 118.446 120.570 -0.237 0.000 2.562 358 I HA 0.138 3.872 4.170 -0.726 0.000 0.301 358 I C -1.468 174.348 176.117 -0.502 0.000 1.003 358 I CA -1.773 59.245 61.300 -0.469 0.000 1.127 358 I CB 2.885 40.721 38.000 -0.274 0.000 1.304 358 I HN -0.717 7.452 8.210 -0.045 0.014 0.446 359 V N 5.188 124.678 119.914 -0.707 0.000 2.385 359 V HA 0.007 3.822 4.120 -0.508 0.000 0.269 359 V C -1.351 174.276 176.094 -0.779 0.000 1.043 359 V CA -0.340 61.534 62.300 -0.709 0.000 0.906 359 V CB 0.454 31.774 31.823 -0.839 0.000 0.995 359 V HN -0.049 7.689 8.190 -0.753 0.000 0.467 360 H N 8.452 127.034 119.070 -0.813 0.000 2.782 360 H HA 0.153 4.402 4.556 -0.512 0.000 0.285 360 H C -1.010 173.968 175.328 -0.583 0.000 1.093 360 H CA 0.163 55.766 56.048 -0.741 0.000 1.410 360 H CB 0.284 29.314 29.762 -1.221 0.000 1.439 360 H HN -0.171 7.775 8.280 -0.557 0.000 0.469 361 F N 3.747 123.597 119.950 -0.166 0.000 2.432 361 F HA 0.207 4.690 4.527 -0.073 0.000 0.329 361 F C 0.125 175.897 175.800 -0.046 0.000 1.076 361 F CA -1.456 56.491 58.000 -0.088 0.000 1.018 361 F CB 2.009 40.964 39.000 -0.076 0.000 1.201 361 F HN -0.569 7.643 8.300 -0.147 0.000 0.489 362 E N 2.571 122.903 120.200 0.219 0.000 2.331 362 E HA 0.049 4.467 4.350 0.113 0.000 0.272 362 E C -1.052 175.597 176.600 0.081 0.000 1.036 362 E CA -0.455 56.019 56.400 0.123 0.000 0.864 362 E CB 1.095 30.857 29.700 0.104 0.000 1.035 362 E HN 0.255 8.780 8.360 0.275 0.000 0.408 363 T N 1.521 116.110 114.554 0.059 0.000 2.855 363 T HA 0.105 4.465 4.350 0.016 0.000 0.281 363 T C 0.240 174.952 174.700 0.020 0.000 1.007 363 T CA -1.894 60.223 62.100 0.030 0.000 1.009 363 T CB 1.301 70.185 68.868 0.027 0.000 0.983 363 T HN -0.018 8.261 8.240 0.065 0.000 0.455 364 R N 6.998 127.500 120.500 0.004 0.000 2.583 364 R HA -0.138 4.206 4.340 0.006 0.000 0.274 364 R C -0.547 175.757 176.300 0.007 0.000 0.998 364 R CA 1.171 57.272 56.100 0.002 0.000 1.081 364 R CB 0.212 30.506 30.300 -0.009 0.000 0.940 364 R HN 0.226 8.491 8.270 -0.007 0.000 0.413 365 E N -0.900 119.307 120.200 0.011 0.000 2.689 365 E HA -0.391 3.967 4.350 0.013 0.000 0.165 365 E C -2.039 174.572 176.600 0.018 0.000 1.609 365 E CA -0.081 56.327 56.400 0.012 0.000 0.674 365 E CB -1.239 28.465 29.700 0.007 0.000 1.103 365 E HN 0.540 8.907 8.360 0.011 0.000 0.373 366 A N 1.210 124.045 122.820 0.025 0.000 2.594 366 A HA 0.196 4.533 4.320 0.028 0.000 0.295 366 A C -1.807 175.798 177.584 0.035 0.000 1.071 366 A CA -0.419 51.637 52.037 0.032 0.000 0.685 366 A CB 2.153 21.178 19.000 0.041 0.000 1.285 366 A HN -0.125 8.040 8.150 0.025 0.000 0.405 367 S N 0.493 116.215 115.700 0.036 0.000 3.770 367 S HA 0.141 4.633 4.470 0.036 0.000 0.238 367 S C -0.006 174.617 174.600 0.038 0.000 1.143 367 S CA 0.361 58.582 58.200 0.034 0.000 0.869 367 S CB 1.613 64.828 63.200 0.025 0.000 1.057 367 S HN 0.478 8.810 8.310 0.036 0.000 0.507 368 G N 1.575 110.396 108.800 0.035 0.000 2.292 368 G HA2 -0.094 3.892 3.960 0.045 0.000 0.194 368 G HA3 -0.094 3.886 3.960 0.034 0.000 0.194 368 G C -3.008 171.907 174.900 0.026 0.000 1.329 368 G CA -0.250 44.871 45.100 0.036 0.000 1.100 368 G HN -0.350 7.959 8.290 0.031 0.000 0.470 369 P HA 0.174 4.604 4.420 0.017 0.000 0.276 369 P C -1.036 176.272 177.300 0.013 0.000 1.252 369 P CA -0.826 62.284 63.100 0.015 0.000 0.802 369 P CB 0.853 32.560 31.700 0.011 0.000 1.035 370 S N 0.276 115.982 115.700 0.010 0.000 2.466 370 S HA -0.110 4.365 4.470 0.010 0.000 0.286 370 S C -0.007 174.597 174.600 0.007 0.000 1.221 370 S CA 0.262 58.467 58.200 0.009 0.000 1.091 370 S CB 0.178 63.382 63.200 0.007 0.000 0.956 370 S HN 0.027 8.343 8.310 0.010 0.000 0.501 371 S N 4.735 120.439 115.700 0.007 0.000 2.564 371 S HA 0.077 4.550 4.470 0.004 0.000 0.278 371 S C -0.295 174.307 174.600 0.004 0.000 1.333 371 S CA 0.361 58.564 58.200 0.005 0.000 1.048 371 S CB 0.596 63.800 63.200 0.006 0.000 0.900 371 S HN 0.252 8.567 8.310 0.008 0.000 0.505 372 G N 0.000 108.802 108.800 0.003 0.000 5.446 372 G HA2 0.000 nan 3.960 nan 0.000 0.244 372 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 372 G CA 0.000 45.101 45.100 0.002 0.000 0.502 372 G HN 0.000 8.291 8.290 0.002 0.000 0.925