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 2v33_1_B DATA FIRST_RESID 292 DATA SEQUENCE EAPTIIDLTc TVATcTHSSD FGGVLTLTYK TNKNGDcSVH SHSNVATLQE DATA SEQUENCE ATAKVKTAGK VTLHFSTASA SPSFVVSLcS ARATcSAScE P 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 292 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 292 E C 0.000 176.600 176.600 0.001 0.000 1.382 292 E CA 0.000 56.401 56.400 0.002 0.000 0.976 292 E CB 0.000 29.701 29.700 0.002 0.000 0.812 293 A N 3.211 126.030 122.820 -0.001 0.000 2.425 293 A HA 0.492 4.812 4.320 -0.000 0.000 0.242 293 A C -2.310 175.269 177.584 -0.008 0.000 1.077 293 A CA -0.804 51.230 52.037 -0.006 0.000 0.781 293 A CB -0.277 18.720 19.000 -0.006 0.000 1.020 293 A HN 0.305 8.455 8.150 -0.000 0.000 0.494 294 P HA 0.153 4.573 4.420 -0.000 0.000 0.267 294 P C -0.293 176.996 177.300 -0.019 0.000 1.200 294 P CA 0.295 63.387 63.100 -0.013 0.000 0.772 294 P CB 0.309 31.994 31.700 -0.025 0.000 0.855 295 T N 3.834 118.386 114.554 -0.004 0.000 2.771 295 T HA 0.366 4.716 4.350 -0.000 0.000 0.291 295 T C 0.247 174.948 174.700 0.001 0.000 0.954 295 T CA -0.154 61.945 62.100 -0.002 0.000 1.045 295 T CB 0.028 68.902 68.868 0.009 0.000 0.917 295 T HN 0.136 8.376 8.240 -0.000 0.000 0.484 296 I N 4.748 125.308 120.570 -0.017 0.000 2.354 296 I HA 0.480 4.650 4.170 -0.000 0.000 0.292 296 I C 0.013 176.147 176.117 0.029 0.000 0.989 296 I CA -0.790 60.499 61.300 -0.019 0.000 1.188 296 I CB 1.186 39.118 38.000 -0.114 0.000 1.342 296 I HN 0.573 8.783 8.210 -0.000 0.000 0.457 297 I N 4.944 125.564 120.570 0.083 0.000 2.608 297 I HA 0.347 4.517 4.170 -0.000 0.000 0.295 297 I C -0.285 175.884 176.117 0.087 0.000 1.049 297 I CA -0.573 60.767 61.300 0.067 0.000 1.063 297 I CB 1.694 39.728 38.000 0.057 0.000 1.248 297 I HN 0.487 8.697 8.210 -0.000 0.000 0.424 298 D N 3.377 123.809 120.400 0.053 0.000 2.723 298 D HA -0.166 4.474 4.640 -0.000 0.000 0.236 298 D C -0.466 175.874 176.300 0.066 0.000 1.138 298 D CA 0.509 54.536 54.000 0.045 0.000 0.676 298 D CB -0.795 40.025 40.800 0.034 0.000 1.069 298 D HN 0.221 8.591 8.370 -0.000 0.000 0.430 299 L N 1.153 122.418 121.223 0.070 0.000 2.462 299 L HA 0.295 4.635 4.340 -0.000 0.000 0.272 299 L C 0.825 177.721 176.870 0.043 0.000 1.166 299 L CA 0.751 55.642 54.840 0.085 0.000 0.880 299 L CB 0.712 42.800 42.059 0.049 0.000 1.142 299 L HN 0.237 8.467 8.230 -0.000 0.000 0.473 300 T N 1.778 116.361 114.554 0.048 0.000 2.906 300 T HA 0.575 4.925 4.350 -0.000 0.000 0.295 300 T C -0.700 174.000 174.700 0.001 0.000 1.075 300 T CA -0.835 61.270 62.100 0.007 0.000 1.005 300 T CB 1.282 70.149 68.868 -0.002 0.000 1.136 300 T HN 0.736 8.976 8.240 -0.000 0.000 0.498 301 c N 2.752 121.330 118.600 -0.037 0.000 2.507 301 c HA 0.930 5.500 4.570 -0.000 0.000 0.319 301 c C -0.255 173.801 174.090 -0.057 0.000 1.208 301 c CA -0.002 56.292 56.329 -0.058 0.000 1.619 301 c CB 0.590 43.021 42.510 -0.131 0.000 2.230 301 c HN 1.272 9.502 8.230 -0.000 0.000 0.492 302 T N 2.402 116.936 114.554 -0.034 0.000 2.881 302 T HA 0.598 4.948 4.350 -0.000 0.000 0.290 302 T C -1.002 173.707 174.700 0.015 0.000 1.000 302 T CA -0.564 61.526 62.100 -0.016 0.000 0.978 302 T CB 1.134 70.002 68.868 -0.001 0.000 0.997 302 T HN 0.562 8.802 8.240 -0.000 0.000 0.443 303 V N 3.340 123.276 119.914 0.037 0.000 2.385 303 V HA 0.548 4.668 4.120 -0.000 0.000 0.269 303 V C 1.415 177.581 176.094 0.119 0.000 1.043 303 V CA -0.092 62.287 62.300 0.133 0.000 0.906 303 V CB 0.474 32.418 31.823 0.202 0.000 0.995 303 V HN 1.210 9.400 8.190 -0.000 0.000 0.467 304 A N 4.622 127.513 122.820 0.118 0.000 1.874 304 A HA 0.186 4.506 4.320 -0.000 0.000 0.214 304 A C 0.997 178.630 177.584 0.081 0.000 1.189 304 A CA 1.085 53.168 52.037 0.077 0.000 0.615 304 A CB 0.087 19.120 19.000 0.056 0.000 0.830 304 A HN 0.714 8.864 8.150 -0.000 0.000 0.443 305 T N -1.160 113.452 114.554 0.097 0.000 2.956 305 T HA 0.512 4.862 4.350 -0.000 0.000 0.312 305 T C -0.899 173.845 174.700 0.074 0.000 1.151 305 T CA -0.032 62.112 62.100 0.073 0.000 1.024 305 T CB 1.251 70.142 68.868 0.037 0.000 1.140 305 T HN 0.936 9.176 8.240 -0.000 0.000 0.473 306 c N 0.611 119.259 118.600 0.079 0.000 2.782 306 c HA 0.932 5.502 4.570 -0.000 0.000 0.328 306 c C -0.050 174.063 174.090 0.039 0.000 1.145 306 c CA -0.918 55.430 56.329 0.033 0.000 1.358 306 c CB 0.735 43.344 42.510 0.165 0.000 1.841 306 c HN 1.085 9.315 8.230 -0.000 0.000 0.477 307 T N -0.634 113.904 114.554 -0.026 0.000 2.807 307 T HA 0.669 5.019 4.350 -0.000 0.000 0.279 307 T C -0.496 174.177 174.700 -0.045 0.000 0.993 307 T CA -0.279 61.784 62.100 -0.062 0.000 0.970 307 T CB 0.504 69.309 68.868 -0.105 0.000 0.950 307 T HN 1.038 9.278 8.240 -0.000 0.000 0.441 308 H N 0.974 120.046 119.070 0.004 0.000 2.819 308 H HA 0.753 5.309 4.556 -0.000 0.000 0.303 308 H C -0.193 175.122 175.328 -0.021 0.000 1.058 308 H CA -0.608 55.443 56.048 0.005 0.000 1.471 308 H CB 0.533 30.315 29.762 0.034 0.000 1.480 308 H HN 0.567 8.847 8.280 -0.000 0.000 0.517 309 S N 1.062 116.766 115.700 0.006 0.000 2.643 309 S HA 0.170 4.640 4.470 -0.000 0.000 0.270 309 S C 0.680 175.240 174.600 -0.067 0.000 1.166 309 S CA -0.372 57.794 58.200 -0.057 0.000 0.815 309 S CB 1.327 64.470 63.200 -0.095 0.000 1.139 309 S HN 0.791 9.101 8.310 -0.000 0.000 0.472 310 S N -0.047 115.599 115.700 -0.090 0.000 2.489 310 S HA 0.111 4.581 4.470 -0.000 0.000 0.228 310 S C 0.185 174.652 174.600 -0.220 0.000 0.995 310 S CA 0.624 58.748 58.200 -0.126 0.000 0.934 310 S CB -0.291 62.849 63.200 -0.100 0.000 0.771 310 S HN 0.567 8.877 8.310 -0.000 0.000 0.522 311 D N -0.000 120.274 120.400 -0.209 0.000 2.529 311 D HA 0.547 5.187 4.640 -0.000 0.000 0.273 311 D C 0.727 176.845 176.300 -0.304 0.000 1.197 311 D CA -0.867 52.958 54.000 -0.293 0.000 1.070 311 D CB 0.345 41.053 40.800 -0.154 0.000 1.134 311 D HN 0.089 8.459 8.370 -0.000 0.000 0.590 312 F N 0.319 120.226 119.950 -0.072 0.000 2.050 312 F HA 0.101 4.628 4.527 -0.000 0.000 0.284 312 F C 2.387 178.095 175.800 -0.154 0.000 1.194 312 F CA 1.016 58.959 58.000 -0.095 0.000 1.131 312 F CB -0.720 38.251 39.000 -0.049 0.000 1.009 312 F HN 0.521 8.821 8.300 -0.000 0.000 0.487 313 G N -0.105 108.764 108.800 0.116 0.000 2.317 313 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.265 313 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.265 313 G C 0.743 175.594 174.900 -0.082 0.000 0.983 313 G CA 0.406 45.515 45.100 0.014 0.000 0.641 313 G HN 0.819 9.109 8.290 -0.000 0.000 0.556 314 G N -0.923 107.705 108.800 -0.286 0.000 2.432 314 G HA2 0.579 4.539 3.960 -0.000 0.000 0.257 314 G HA3 0.579 4.539 3.960 -0.000 0.000 0.257 314 G C -0.522 174.162 174.900 -0.359 0.000 1.238 314 G CA 0.353 45.019 45.100 -0.724 0.000 0.838 314 G HN 1.016 9.306 8.290 -0.000 0.000 0.547 315 V N 2.995 122.856 119.914 -0.087 0.000 2.577 315 V HA 0.572 4.692 4.120 -0.000 0.000 0.303 315 V C -0.205 176.018 176.094 0.215 0.000 1.042 315 V CA -0.688 61.636 62.300 0.040 0.000 0.872 315 V CB 1.176 33.004 31.823 0.008 0.000 0.998 315 V HN 0.900 9.090 8.190 -0.000 0.000 0.423 316 L N 2.248 123.582 121.223 0.186 0.000 2.333 316 L HA 1.022 5.362 4.340 -0.000 0.000 0.263 316 L C -0.292 176.602 176.870 0.041 0.000 1.014 316 L CA -0.311 54.623 54.840 0.157 0.000 0.820 316 L CB 2.367 44.535 42.059 0.181 0.000 1.352 316 L HN 0.461 8.691 8.230 -0.000 0.000 0.421 317 T N 2.615 117.188 114.554 0.031 0.000 2.812 317 T HA 0.663 5.012 4.350 -0.000 0.000 0.282 317 T C -0.396 174.323 174.700 0.030 0.000 0.990 317 T CA -0.295 61.818 62.100 0.021 0.000 0.960 317 T CB 1.133 70.008 68.868 0.013 0.000 0.948 317 T HN 0.543 8.783 8.240 -0.000 0.000 0.438 318 L N 3.762 125.024 121.223 0.065 0.000 2.289 318 L HA 0.596 4.936 4.340 -0.000 0.000 0.285 318 L C 0.765 177.729 176.870 0.156 0.000 1.049 318 L CA -0.801 54.105 54.840 0.110 0.000 0.804 318 L CB 1.307 43.448 42.059 0.138 0.000 1.195 318 L HN 0.720 8.950 8.230 -0.000 0.000 0.428 319 T N -0.391 114.227 114.554 0.108 0.000 2.855 319 T HA 0.767 5.117 4.350 -0.000 0.000 0.281 319 T C -0.748 174.000 174.700 0.081 0.000 1.007 319 T CA -0.642 61.451 62.100 -0.013 0.000 1.009 319 T CB 1.711 70.543 68.868 -0.059 0.000 0.983 319 T HN 0.547 8.787 8.240 -0.000 0.000 0.455 320 Y N -1.402 118.893 120.300 -0.009 0.000 2.779 320 Y HA 0.707 5.257 4.550 -0.000 0.000 0.340 320 Y C -1.503 174.393 175.900 -0.005 0.000 1.252 320 Y CA -1.625 56.470 58.100 -0.008 0.000 1.072 320 Y CB 0.953 39.410 38.460 -0.006 0.000 1.343 320 Y HN 0.651 8.931 8.280 -0.000 0.000 0.450 321 K N 0.616 121.113 120.400 0.162 0.000 2.203 321 K HA 0.746 5.066 4.320 -0.000 0.000 0.251 321 K C -1.030 175.730 176.600 0.267 0.000 0.944 321 K CA -0.965 55.393 56.287 0.118 0.000 0.829 321 K CB 2.201 34.733 32.500 0.053 0.000 1.125 321 K HN 0.809 9.059 8.250 -0.000 0.000 0.430 322 T N -0.138 114.542 114.554 0.209 0.000 2.864 322 T HA 0.145 4.494 4.350 -0.000 0.000 0.299 322 T C 0.192 174.947 174.700 0.091 0.000 1.166 322 T CA -0.772 61.428 62.100 0.166 0.000 1.007 322 T CB 0.921 69.915 68.868 0.211 0.000 1.219 322 T HN 0.753 8.993 8.240 -0.000 0.000 0.506 323 N N 1.951 120.687 118.700 0.061 0.000 2.416 323 N HA 0.077 4.817 4.740 -0.000 0.000 0.177 323 N C 0.136 175.667 175.510 0.036 0.000 1.036 323 N CA 0.368 53.442 53.050 0.040 0.000 0.901 323 N CB -0.146 38.357 38.487 0.027 0.000 0.976 323 N HN 0.832 9.212 8.380 -0.000 0.000 0.444 324 K N -1.566 118.860 120.400 0.043 0.000 2.597 324 K HA 0.349 4.669 4.320 -0.000 0.000 0.282 324 K C -1.646 174.981 176.600 0.044 0.000 0.975 324 K CA -0.855 55.454 56.287 0.036 0.000 0.867 324 K CB 0.565 33.079 32.500 0.023 0.000 1.465 324 K HN -0.321 7.929 8.250 -0.000 0.000 0.417 325 N N -0.159 118.565 118.700 0.039 0.000 2.492 325 N HA 0.512 5.251 4.740 -0.000 0.000 0.260 325 N C -0.160 175.364 175.510 0.023 0.000 1.215 325 N CA 0.821 53.894 53.050 0.039 0.000 0.923 325 N CB 1.340 39.846 38.487 0.032 0.000 1.092 325 N HN 0.854 9.234 8.380 -0.000 0.000 0.448 326 G N 0.282 109.091 108.800 0.016 0.000 2.428 326 G HA2 0.266 4.225 3.960 -0.000 0.000 0.304 326 G HA3 0.266 4.225 3.960 -0.000 0.000 0.304 326 G C -1.869 173.026 174.900 -0.008 0.000 1.303 326 G CA -0.623 44.478 45.100 0.002 0.000 0.825 326 G HN 0.378 8.668 8.290 -0.000 0.000 0.484 327 D N -0.713 119.679 120.400 -0.014 0.000 2.192 327 D HA 0.645 5.284 4.640 -0.000 0.000 0.246 327 D C -0.627 175.654 176.300 -0.033 0.000 1.042 327 D CA 0.095 54.082 54.000 -0.022 0.000 0.847 327 D CB 1.623 42.414 40.800 -0.014 0.000 1.186 327 D HN 0.460 8.830 8.370 -0.000 0.000 0.461 328 c N 1.442 120.013 118.600 -0.050 0.000 2.563 328 c HA 0.580 5.150 4.570 -0.000 0.000 0.314 328 c C 0.386 174.441 174.090 -0.058 0.000 1.199 328 c CA -0.875 55.421 56.329 -0.055 0.000 1.564 328 c CB 1.035 43.488 42.510 -0.094 0.000 2.173 328 c HN 0.736 8.966 8.230 -0.000 0.000 0.485 329 S N 1.782 117.458 115.700 -0.041 0.000 2.585 329 S HA 0.587 5.056 4.470 -0.000 0.000 0.273 329 S C -0.331 174.180 174.600 -0.149 0.000 1.339 329 S CA -0.446 57.691 58.200 -0.105 0.000 1.028 329 S CB 0.649 63.839 63.200 -0.016 0.000 0.906 329 S HN 1.241 9.551 8.310 -0.000 0.000 0.528 330 V N -0.213 119.517 119.914 -0.307 0.000 2.735 330 V HA 0.731 4.851 4.120 -0.000 0.000 0.310 330 V C -0.927 174.883 176.094 -0.472 0.000 1.061 330 V CA -0.721 61.440 62.300 -0.232 0.000 0.913 330 V CB 1.518 33.272 31.823 -0.115 0.000 1.005 330 V HN 1.043 9.233 8.190 -0.000 0.000 0.428 331 H N 1.694 120.740 119.070 -0.040 0.000 3.029 331 H HA 0.507 5.063 4.556 -0.000 0.000 0.358 331 H C -0.847 174.314 175.328 -0.279 0.000 1.129 331 H CA -0.372 55.571 56.048 -0.175 0.000 1.230 331 H CB 2.243 31.840 29.762 -0.274 0.000 1.827 331 H HN 0.877 9.157 8.280 -0.000 0.000 0.530 332 S N 1.336 116.959 115.700 -0.128 0.000 2.554 332 S HA 0.174 4.644 4.470 -0.000 0.000 0.278 332 S C 0.093 174.553 174.600 -0.234 0.000 1.242 332 S CA -0.497 57.668 58.200 -0.058 0.000 1.051 332 S CB 0.397 63.603 63.200 0.010 0.000 0.986 332 S HN 0.621 8.931 8.310 -0.000 0.000 0.502 333 H N 2.505 121.654 119.070 0.132 0.000 2.472 333 H HA 0.316 4.871 4.556 -0.000 0.000 0.287 333 H C 0.317 175.688 175.328 0.072 0.000 1.112 333 H CA -0.070 56.027 56.048 0.082 0.000 1.021 333 H CB -0.058 29.739 29.762 0.059 0.000 1.635 333 H HN 0.641 8.921 8.280 -0.000 0.000 0.559 334 S N 0.561 116.333 115.700 0.121 0.000 2.697 334 S HA 0.196 4.665 4.470 -0.000 0.000 0.289 334 S C 0.381 175.001 174.600 0.033 0.000 1.149 334 S CA -0.902 57.352 58.200 0.089 0.000 0.850 334 S CB 1.778 65.053 63.200 0.124 0.000 1.151 334 S HN 0.353 8.663 8.310 -0.000 0.000 0.491 335 N N 0.134 118.851 118.700 0.028 0.000 2.273 335 N HA 0.193 4.933 4.740 -0.000 0.000 0.231 335 N C 0.411 175.920 175.510 -0.001 0.000 1.134 335 N CA -0.230 52.825 53.050 0.009 0.000 0.856 335 N CB 0.472 38.967 38.487 0.014 0.000 1.068 335 N HN 0.324 8.704 8.380 -0.000 0.000 0.510 336 V N -1.523 118.387 119.914 -0.007 0.000 3.263 336 V HA 0.524 4.644 4.120 -0.000 0.000 0.248 336 V C 0.847 176.895 176.094 -0.078 0.000 1.145 336 V CA 0.676 62.968 62.300 -0.014 0.000 1.107 336 V CB -0.287 31.554 31.823 0.031 0.000 0.797 336 V HN 0.515 8.705 8.190 -0.000 0.000 0.467 337 A N -0.605 122.097 122.820 -0.196 0.000 2.515 337 A HA 0.741 5.061 4.320 -0.000 0.000 0.298 337 A C -0.550 176.884 177.584 -0.251 0.000 1.059 337 A CA -0.290 51.531 52.037 -0.360 0.000 0.698 337 A CB 1.660 19.926 19.000 -1.223 0.000 1.289 337 A HN 0.081 8.231 8.150 -0.000 0.000 0.404 338 T N 2.594 117.108 114.554 -0.067 0.000 2.812 338 T HA 0.515 4.865 4.350 -0.000 0.000 0.282 338 T C -0.231 174.582 174.700 0.189 0.000 0.990 338 T CA -0.264 61.872 62.100 0.061 0.000 0.960 338 T CB 0.653 69.601 68.868 0.134 0.000 0.948 338 T HN 0.490 8.730 8.240 -0.000 0.000 0.438 339 L N 2.997 124.282 121.223 0.104 0.000 2.397 339 L HA 0.298 4.638 4.340 -0.000 0.000 0.271 339 L C 2.051 178.908 176.870 -0.021 0.000 1.148 339 L CA -0.359 54.533 54.840 0.087 0.000 0.825 339 L CB 0.906 42.980 42.059 0.024 0.000 1.117 339 L HN 0.772 9.002 8.230 -0.000 0.000 0.456 340 Q N 1.455 121.039 119.800 -0.361 0.000 2.079 340 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 340 Q C -0.073 175.736 176.000 -0.319 0.000 0.974 340 Q CA 1.102 56.408 55.803 -0.829 0.000 0.840 340 Q CB 0.391 28.364 28.738 -1.274 0.000 0.898 340 Q HN 0.617 8.887 8.270 -0.000 0.000 0.430 341 E N -1.223 118.870 120.200 -0.179 0.000 2.313 341 E HA 0.294 4.644 4.350 -0.000 0.000 0.272 341 E C -0.294 176.238 176.600 -0.113 0.000 1.038 341 E CA 0.373 56.705 56.400 -0.112 0.000 0.863 341 E CB 1.548 31.210 29.700 -0.063 0.000 1.060 341 E HN 0.310 8.670 8.360 -0.000 0.000 0.402 342 A N 1.952 124.703 122.820 -0.114 0.000 2.108 342 A HA 0.195 4.515 4.320 -0.000 0.000 0.206 342 A C 0.398 177.877 177.584 -0.174 0.000 1.212 342 A CA 0.492 52.434 52.037 -0.158 0.000 0.843 342 A CB 0.429 19.369 19.000 -0.101 0.000 0.902 342 A HN 0.493 8.643 8.150 -0.000 0.000 0.477 343 T N -0.426 114.062 114.554 -0.109 0.000 2.909 343 T HA 0.686 5.036 4.350 -0.000 0.000 0.299 343 T C -0.745 173.919 174.700 -0.060 0.000 1.073 343 T CA 0.120 62.169 62.100 -0.085 0.000 0.999 343 T CB 1.803 70.637 68.868 -0.057 0.000 1.098 343 T HN 0.685 8.925 8.240 -0.000 0.000 0.477 344 A N 2.067 124.855 122.820 -0.054 0.000 2.414 344 A HA 0.773 5.093 4.320 -0.000 0.000 0.306 344 A C -0.910 176.658 177.584 -0.026 0.000 1.054 344 A CA -0.983 51.033 52.037 -0.034 0.000 0.724 344 A CB 1.141 20.117 19.000 -0.040 0.000 1.267 344 A HN 0.513 8.663 8.150 -0.000 0.000 0.418 345 K N 1.875 122.273 120.400 -0.004 0.000 2.273 345 K HA 0.340 4.660 4.320 -0.000 0.000 0.287 345 K C -0.569 176.047 176.600 0.027 0.000 1.089 345 K CA -0.171 56.120 56.287 0.007 0.000 0.909 345 K CB 0.999 33.509 32.500 0.016 0.000 1.123 345 K HN 0.394 8.644 8.250 -0.000 0.000 0.473 346 V N 4.834 124.754 119.914 0.011 0.000 2.498 346 V HA 0.159 4.279 4.120 -0.000 0.000 0.279 346 V C 0.369 176.530 176.094 0.112 0.000 1.048 346 V CA -0.314 62.012 62.300 0.043 0.000 0.967 346 V CB 0.892 32.659 31.823 -0.093 0.000 0.988 346 V HN 0.489 8.679 8.190 -0.000 0.000 0.473 347 K N 2.275 122.799 120.400 0.206 0.000 2.267 347 K HA 0.388 4.708 4.320 -0.000 0.000 0.246 347 K C 1.170 177.866 176.600 0.159 0.000 0.954 347 K CA -0.319 56.051 56.287 0.139 0.000 0.824 347 K CB 1.729 34.281 32.500 0.087 0.000 1.167 347 K HN 0.759 9.009 8.250 -0.000 0.000 0.431 348 T N -1.882 112.724 114.554 0.088 0.000 2.977 348 T HA -0.129 4.221 4.350 -0.000 0.000 0.271 348 T C 1.749 176.441 174.700 -0.014 0.000 1.105 348 T CA 1.220 63.353 62.100 0.055 0.000 1.116 348 T CB -0.116 68.773 68.868 0.035 0.000 0.878 348 T HN 0.537 8.777 8.240 -0.000 0.000 0.509 349 A N 1.461 124.266 122.820 -0.026 0.000 2.070 349 A HA 0.396 4.716 4.320 -0.000 0.000 0.220 349 A C 2.199 179.673 177.584 -0.184 0.000 1.159 349 A CA 1.146 53.140 52.037 -0.072 0.000 0.656 349 A CB -1.340 17.635 19.000 -0.042 0.000 0.800 349 A HN 1.567 9.717 8.150 -0.000 0.000 0.453 350 G N -1.692 106.913 108.800 -0.324 0.000 2.132 350 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.228 350 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.228 350 G C -0.102 174.206 174.900 -0.988 0.000 1.000 350 G CA 0.411 44.969 45.100 -0.903 0.000 0.693 350 G HN 0.510 8.800 8.290 -0.000 0.000 0.515 351 K N -0.432 119.712 120.400 -0.427 0.000 2.464 351 K HA 0.727 5.047 4.320 -0.000 0.000 0.253 351 K C -0.968 175.733 176.600 0.169 0.000 0.933 351 K CA -0.771 55.459 56.287 -0.096 0.000 0.801 351 K CB 3.193 35.654 32.500 -0.065 0.000 1.271 351 K HN 0.163 8.413 8.250 -0.000 0.000 0.430 352 V N 1.465 121.517 119.914 0.230 0.000 2.709 352 V HA 0.389 4.509 4.120 -0.000 0.000 0.308 352 V C -0.644 175.493 176.094 0.072 0.000 1.062 352 V CA -0.638 61.757 62.300 0.158 0.000 0.901 352 V CB 2.425 34.342 31.823 0.156 0.000 1.003 352 V HN 0.778 8.968 8.190 -0.000 0.000 0.425 353 T N 6.252 120.822 114.554 0.026 0.000 2.797 353 T HA 0.741 5.091 4.350 -0.000 0.000 0.279 353 T C -0.487 174.156 174.700 -0.095 0.000 0.991 353 T CA -0.246 61.829 62.100 -0.043 0.000 0.979 353 T CB 0.858 69.691 68.868 -0.059 0.000 0.943 353 T HN 0.354 8.594 8.240 -0.000 0.000 0.444 354 L N 2.501 123.636 121.223 -0.146 0.000 2.279 354 L HA 0.676 5.015 4.340 -0.000 0.000 0.262 354 L C -0.639 176.038 176.870 -0.322 0.000 1.019 354 L CA -1.246 53.517 54.840 -0.130 0.000 0.823 354 L CB 1.853 43.926 42.059 0.023 0.000 1.358 354 L HN 0.670 8.900 8.230 -0.000 0.000 0.432 355 H N 0.165 119.273 119.070 0.064 0.000 2.679 355 H HA 0.731 5.287 4.556 -0.000 0.000 0.367 355 H C -1.162 174.252 175.328 0.144 0.000 1.162 355 H CA -0.494 55.588 56.048 0.058 0.000 1.181 355 H CB 2.146 31.842 29.762 -0.109 0.000 1.693 355 H HN 0.431 8.711 8.280 -0.000 0.000 0.538 356 F N -1.140 118.937 119.950 0.212 0.000 2.686 356 F HA 0.720 5.247 4.527 -0.000 0.000 0.311 356 F C -1.148 174.863 175.800 0.352 0.000 1.128 356 F CA -1.095 57.048 58.000 0.239 0.000 0.946 356 F CB 1.487 40.515 39.000 0.046 0.000 1.336 356 F HN 0.531 8.831 8.300 -0.000 0.000 0.457 357 S N 0.625 116.568 115.700 0.405 0.000 2.526 357 S HA 0.814 5.283 4.470 -0.000 0.000 0.293 357 S C -1.040 173.652 174.600 0.153 0.000 1.092 357 S CA -0.459 57.802 58.200 0.101 0.000 0.980 357 S CB 1.784 64.901 63.200 -0.138 0.000 1.048 357 S HN 1.135 9.445 8.310 -0.000 0.000 0.483 358 T N 0.410 115.033 114.554 0.116 0.000 2.923 358 T HA 0.671 5.020 4.350 -0.000 0.000 0.311 358 T C 0.377 175.145 174.700 0.113 0.000 1.183 358 T CA 0.013 62.190 62.100 0.128 0.000 1.020 358 T CB 1.413 70.416 68.868 0.227 0.000 1.165 358 T HN 1.099 9.339 8.240 -0.000 0.000 0.482 359 A N 2.352 125.214 122.820 0.071 0.000 2.267 359 A HA 0.489 4.809 4.320 -0.000 0.000 0.213 359 A C 1.146 178.723 177.584 -0.013 0.000 1.192 359 A CA 0.094 52.176 52.037 0.076 0.000 0.851 359 A CB -0.063 18.959 19.000 0.035 0.000 0.881 359 A HN 0.686 8.836 8.150 -0.000 0.000 0.494 360 S N -0.656 115.023 115.700 -0.035 0.000 2.586 360 S HA 0.516 4.986 4.470 -0.000 0.000 0.274 360 S C 1.252 175.670 174.600 -0.304 0.000 1.281 360 S CA 0.041 58.163 58.200 -0.130 0.000 1.035 360 S CB 1.323 64.510 63.200 -0.023 0.000 0.962 360 S HN 0.666 8.976 8.310 -0.000 0.000 0.512 361 A N 2.928 125.509 122.820 -0.398 0.000 2.014 361 A HA 0.141 4.461 4.320 -0.000 0.000 0.218 361 A C 1.240 178.792 177.584 -0.053 0.000 1.163 361 A CA 1.081 52.913 52.037 -0.341 0.000 0.652 361 A CB -0.345 18.517 19.000 -0.229 0.000 0.808 361 A HN 1.281 9.431 8.150 -0.000 0.000 0.449 362 S N -0.223 115.465 115.700 -0.019 0.000 2.327 362 S HA 0.390 4.860 4.470 -0.000 0.000 0.203 362 S C -2.873 171.771 174.600 0.074 0.000 1.326 362 S CA -1.245 56.979 58.200 0.039 0.000 1.248 362 S CB 0.399 63.611 63.200 0.021 0.000 1.199 362 S HN 0.258 8.568 8.310 -0.000 0.000 0.422 363 P HA 0.339 4.759 4.420 -0.000 0.000 0.271 363 P C -0.454 176.970 177.300 0.207 0.000 1.216 363 P CA 0.136 63.353 63.100 0.195 0.000 0.776 363 P CB 1.332 33.203 31.700 0.286 0.000 0.881 364 S N 2.688 118.509 115.700 0.202 0.000 2.571 364 S HA 0.797 5.267 4.470 -0.000 0.000 0.284 364 S C -1.281 173.437 174.600 0.197 0.000 1.128 364 S CA -0.680 57.574 58.200 0.090 0.000 0.970 364 S CB 0.090 63.297 63.200 0.012 0.000 1.039 364 S HN 0.361 8.671 8.310 -0.000 0.000 0.485 365 F N 1.621 121.530 119.950 -0.068 0.000 2.628 365 F HA 0.739 5.266 4.527 -0.000 0.000 0.309 365 F C -1.266 174.517 175.800 -0.028 0.000 1.108 365 F CA -1.259 56.713 58.000 -0.047 0.000 0.971 365 F CB 0.860 39.812 39.000 -0.081 0.000 1.279 365 F HN 0.211 8.511 8.300 -0.000 0.000 0.441 366 V N 3.449 123.443 119.914 0.133 0.000 2.461 366 V HA 0.457 4.577 4.120 -0.000 0.000 0.275 366 V C -0.189 176.045 176.094 0.234 0.000 1.047 366 V CA -0.621 61.732 62.300 0.087 0.000 0.955 366 V CB 1.231 33.104 31.823 0.083 0.000 0.988 366 V HN 0.700 8.890 8.190 -0.000 0.000 0.471 367 V N 4.916 124.903 119.914 0.122 0.000 2.435 367 V HA 0.508 4.628 4.120 -0.000 0.000 0.290 367 V C 0.264 176.463 176.094 0.176 0.000 1.030 367 V CA -0.411 61.991 62.300 0.171 0.000 0.881 367 V CB 2.149 34.015 31.823 0.072 0.000 0.983 367 V HN 0.996 9.186 8.190 -0.000 0.000 0.445 368 S N 5.119 120.974 115.700 0.258 0.000 2.525 368 S HA 0.806 5.276 4.470 -0.000 0.000 0.290 368 S C -0.901 173.764 174.600 0.109 0.000 1.152 368 S CA -0.692 57.632 58.200 0.207 0.000 1.072 368 S CB 1.780 65.198 63.200 0.363 0.000 1.027 368 S HN 0.583 8.893 8.310 -0.000 0.000 0.500 369 L N 3.392 124.636 121.223 0.036 0.000 2.372 369 L HA 0.559 4.899 4.340 -0.000 0.000 0.273 369 L C 0.183 177.028 176.870 -0.042 0.000 0.989 369 L CA 0.083 54.899 54.840 -0.039 0.000 0.841 369 L CB -0.181 41.802 42.059 -0.127 0.000 1.225 369 L HN 1.176 9.406 8.230 -0.000 0.000 0.414 370 c N 1.657 120.248 118.600 -0.015 0.000 0.168 370 c HA -0.321 4.249 4.570 -0.000 0.000 0.017 370 c C 2.191 176.300 174.090 0.031 0.000 0.171 370 c CA 0.869 57.199 56.329 0.002 0.000 0.499 370 c CB -1.713 40.772 42.510 -0.041 0.000 3.212 370 c HN 0.923 9.153 8.230 -0.000 0.000 1.118 371 S N 0.930 116.634 115.700 0.007 0.000 2.528 371 S HA 0.367 4.837 4.470 -0.000 0.000 0.219 371 S C 0.484 175.083 174.600 -0.002 0.000 0.985 371 S CA 0.764 58.968 58.200 0.006 0.000 0.914 371 S CB -0.140 63.058 63.200 -0.004 0.000 0.776 371 S HN 1.169 9.479 8.310 -0.000 0.000 0.526 372 A N 2.141 124.956 122.820 -0.008 0.000 2.371 372 A HA 0.585 4.905 4.320 -0.000 0.000 0.257 372 A C 0.312 177.896 177.584 -0.000 0.000 1.089 372 A CA -0.284 51.746 52.037 -0.011 0.000 0.794 372 A CB 0.411 19.400 19.000 -0.018 0.000 1.029 372 A HN 0.354 8.504 8.150 -0.000 0.000 0.488 373 R N 0.378 120.872 120.500 -0.011 0.000 2.628 373 R HA 0.667 5.007 4.340 -0.000 0.000 0.288 373 R C -0.928 175.362 176.300 -0.017 0.000 0.980 373 R CA -0.392 55.702 56.100 -0.011 0.000 0.891 373 R CB 2.407 32.673 30.300 -0.055 0.000 1.188 373 R HN 0.893 9.163 8.270 -0.000 0.000 0.450 374 A N 1.432 124.242 122.820 -0.017 0.000 2.475 374 A HA 0.556 4.875 4.320 -0.000 0.000 0.301 374 A C -0.671 176.862 177.584 -0.085 0.000 1.059 374 A CA -0.669 51.342 52.037 -0.043 0.000 0.710 374 A CB 1.927 20.906 19.000 -0.036 0.000 1.288 374 A HN 0.524 8.674 8.150 -0.000 0.000 0.408 375 T N 1.410 115.900 114.554 -0.107 0.000 2.794 375 T HA 0.393 4.743 4.350 -0.000 0.000 0.296 375 T C -0.241 174.298 174.700 -0.268 0.000 0.949 375 T CA 0.229 62.227 62.100 -0.171 0.000 1.101 375 T CB -0.229 68.568 68.868 -0.118 0.000 0.905 375 T HN 0.626 8.866 8.240 -0.000 0.000 0.516 376 c N 3.662 121.954 118.600 -0.514 0.000 2.329 376 c HA 0.740 5.310 4.570 -0.000 0.000 0.329 376 c C 0.599 174.317 174.090 -0.621 0.000 1.275 376 c CA -0.650 55.274 56.329 -0.674 0.000 1.726 376 c CB 0.326 42.101 42.510 -1.226 0.000 2.291 376 c HN 0.879 9.109 8.230 -0.000 0.000 0.514 377 S N 1.288 116.803 115.700 -0.309 0.000 2.549 377 S HA 0.940 5.410 4.470 -0.000 0.000 0.280 377 S C -0.731 173.851 174.600 -0.031 0.000 1.109 377 S CA -0.446 57.669 58.200 -0.142 0.000 0.905 377 S CB 1.889 65.035 63.200 -0.089 0.000 1.081 377 S HN 1.128 9.438 8.310 -0.000 0.000 0.477 378 A N 1.336 124.190 122.820 0.057 0.000 2.605 378 A HA 0.773 5.093 4.320 -0.000 0.000 0.294 378 A C -1.040 176.614 177.584 0.118 0.000 1.062 378 A CA -0.699 51.405 52.037 0.112 0.000 0.682 378 A CB 1.319 20.447 19.000 0.213 0.000 1.278 378 A HN 0.569 8.719 8.150 -0.000 0.000 0.410 379 S N 0.272 116.035 115.700 0.105 0.000 2.438 379 S HA 0.506 4.976 4.470 -0.000 0.000 0.293 379 S C -0.410 174.275 174.600 0.141 0.000 1.141 379 S CA -0.284 57.979 58.200 0.104 0.000 1.080 379 S CB 0.274 63.518 63.200 0.074 0.000 0.978 379 S HN 0.742 9.052 8.310 -0.000 0.000 0.479 380 c N 3.261 121.970 118.600 0.182 0.000 2.355 380 c HA 0.432 5.002 4.570 -0.000 0.000 0.332 380 c C 0.718 174.981 174.090 0.289 0.000 1.255 380 c CA -1.074 55.407 56.329 0.253 0.000 1.792 380 c CB 0.244 42.968 42.510 0.356 0.000 2.300 380 c HN 0.794 9.024 8.230 -0.000 0.000 0.515 381 E N 3.838 124.125 120.200 0.146 0.000 2.383 381 E HA 0.175 4.525 4.350 -0.000 0.000 0.264 381 E C -1.914 174.606 176.600 -0.134 0.000 1.050 381 E CA -0.730 55.703 56.400 0.056 0.000 0.896 381 E CB 0.563 30.268 29.700 0.008 0.000 0.982 381 E HN 0.486 8.846 8.360 -0.000 0.000 0.424 382 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 382 P CA 0.000 62.862 63.100 -0.397 0.000 0.800 382 P CB 0.000 31.656 31.700 -0.073 0.000 0.726