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 3k4g_1_A DATA FIRST_RESID 247 DATA SEQUENCE PEFDPILLRP VDDLELTVRS ANCLXAEAIH YIGDLVQRTE VELLXTPNLG DATA SEQUENCE XXSLTEIXDV LASRGLSLGM RLENWPPASI ADE 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 247 P HA 0.000 4.420 4.420 0.000 0.000 0.216 247 P C 0.000 176.943 177.300 -0.595 0.000 1.155 247 P CA 0.000 62.890 63.100 -0.350 0.000 0.800 247 P CB 0.000 31.500 31.700 -0.333 0.000 0.726 248 E N 1.070 120.874 120.200 -0.660 0.000 2.199 248 E HA 0.652 5.002 4.350 0.001 0.000 0.269 248 E C -1.029 175.147 176.600 -0.706 0.000 0.899 248 E CA -0.190 55.872 56.400 -0.564 0.000 0.772 248 E CB 1.571 31.128 29.700 -0.238 0.000 1.155 248 E HN 0.343 8.703 8.360 0.000 0.000 0.408 249 F N 0.128 120.090 119.950 0.020 0.000 2.654 249 F HA 0.394 4.921 4.527 0.001 0.000 0.334 249 F C -0.078 175.743 175.800 0.034 0.000 1.078 249 F CA -1.025 56.993 58.000 0.030 0.000 0.986 249 F CB 1.481 40.497 39.000 0.026 0.000 1.362 249 F HN 0.141 8.441 8.300 0.000 0.000 0.498 250 D N 1.055 121.613 120.400 0.264 0.000 2.438 250 D HA 0.296 4.937 4.640 0.001 0.000 0.257 250 D C -2.060 174.330 176.300 0.151 0.000 1.148 250 D CA -1.173 52.923 54.000 0.161 0.000 0.902 250 D CB 1.515 42.388 40.800 0.122 0.000 1.062 250 D HN 0.066 8.435 8.370 0.000 0.000 0.518 251 P HA -0.138 4.282 4.420 0.000 0.000 0.219 251 P C 1.370 178.730 177.300 0.099 0.000 1.146 251 P CA 0.490 63.649 63.100 0.098 0.000 0.808 251 P CB 0.466 32.213 31.700 0.080 0.000 0.779 252 I N -0.947 119.681 120.570 0.097 0.000 2.567 252 I HA -0.191 3.979 4.170 0.001 0.000 0.257 252 I C 1.648 177.839 176.117 0.123 0.000 1.184 252 I CA 1.015 62.371 61.300 0.093 0.000 1.451 252 I CB -0.112 37.930 38.000 0.070 0.000 1.089 252 I HN -0.101 8.109 8.210 0.000 0.000 0.441 253 L N 0.234 121.549 121.223 0.154 0.000 2.275 253 L HA -0.156 4.185 4.340 0.001 0.000 0.215 253 L C 1.932 179.016 176.870 0.357 0.000 1.119 253 L CA 0.601 55.569 54.840 0.213 0.000 0.790 253 L CB -0.478 41.745 42.059 0.273 0.000 0.919 253 L HN 0.367 8.597 8.230 0.000 0.000 0.443 254 L N -3.270 118.101 121.223 0.247 0.000 2.640 254 L HA 0.269 4.609 4.340 0.001 0.000 0.230 254 L C 0.934 177.928 176.870 0.207 0.000 1.123 254 L CA 0.056 54.983 54.840 0.146 0.000 0.900 254 L CB -0.623 41.408 42.059 -0.046 0.000 1.146 254 L HN -0.089 8.141 8.230 0.000 0.000 0.484 255 R N 1.674 122.316 120.500 0.236 0.000 2.590 255 R HA 0.278 4.619 4.340 0.001 0.000 0.274 255 R C -2.141 174.372 176.300 0.355 0.000 1.061 255 R CA -1.601 54.642 56.100 0.239 0.000 1.081 255 R CB 0.034 30.422 30.300 0.147 0.000 0.984 255 R HN 0.092 8.362 8.270 0.000 0.000 0.448 256 P HA -0.080 4.340 4.420 0.000 0.000 0.269 256 P C 0.935 178.264 177.300 0.047 0.000 1.215 256 P CA -0.071 63.084 63.100 0.091 0.000 0.780 256 P CB 0.531 32.237 31.700 0.010 0.000 0.898 257 V N -1.260 118.641 119.914 -0.022 0.000 2.828 257 V HA -0.203 3.918 4.120 0.001 0.000 0.260 257 V C 1.236 177.327 176.094 -0.006 0.000 1.101 257 V CA 1.801 64.096 62.300 -0.007 0.000 1.123 257 V CB -1.258 30.540 31.823 -0.041 0.000 0.704 257 V HN 0.331 8.521 8.190 0.000 0.000 0.493 258 D N 1.065 121.460 120.400 -0.010 0.000 2.219 258 D HA -0.107 4.534 4.640 0.001 0.000 0.205 258 D C 1.640 177.947 176.300 0.011 0.000 0.970 258 D CA 1.474 55.473 54.000 -0.003 0.000 0.851 258 D CB -0.248 40.549 40.800 -0.004 0.000 0.943 258 D HN 0.527 8.897 8.370 0.000 0.000 0.488 259 D N -0.183 120.232 120.400 0.024 0.000 2.350 259 D HA -0.032 4.608 4.640 0.001 0.000 0.216 259 D C 1.906 178.221 176.300 0.024 0.000 0.968 259 D CA 0.178 54.196 54.000 0.030 0.000 0.894 259 D CB -0.044 40.785 40.800 0.048 0.000 0.909 259 D HN 0.250 8.620 8.370 0.000 0.000 0.520 260 L N 0.164 121.398 121.223 0.018 0.000 2.418 260 L HA 0.041 4.382 4.340 0.001 0.000 0.218 260 L C 0.150 177.024 176.870 0.007 0.000 1.125 260 L CA 0.301 55.148 54.840 0.012 0.000 0.835 260 L CB -0.245 41.819 42.059 0.007 0.000 0.953 260 L HN 0.011 8.241 8.230 0.000 0.000 0.454 261 E N 0.766 120.969 120.200 0.005 0.000 2.271 261 E HA -0.215 4.135 4.350 0.001 0.000 0.223 261 E C -0.165 176.434 176.600 -0.001 0.000 1.223 261 E CA -0.030 56.371 56.400 0.002 0.000 0.704 261 E CB -1.590 28.113 29.700 0.005 0.000 1.194 261 E HN 0.410 8.770 8.360 0.000 0.000 0.375 262 L N 0.195 121.415 121.223 -0.005 0.000 2.482 262 L HA 0.201 4.542 4.340 0.001 0.000 0.242 262 L C 1.592 178.457 176.870 -0.008 0.000 1.210 262 L CA 0.235 55.071 54.840 -0.008 0.000 0.819 262 L CB 0.244 42.296 42.059 -0.012 0.000 1.203 262 L HN 0.215 8.445 8.230 0.000 0.000 0.495 263 T N -2.296 112.253 114.554 -0.009 0.000 2.932 263 T HA 0.069 4.419 4.350 0.001 0.000 0.312 263 T C 1.265 175.959 174.700 -0.010 0.000 1.071 263 T CA -0.790 61.305 62.100 -0.008 0.000 1.128 263 T CB 0.936 69.799 68.868 -0.008 0.000 0.984 263 T HN 0.285 8.525 8.240 0.000 0.000 0.549 264 V N 2.343 122.252 119.914 -0.008 0.000 2.278 264 V HA -0.252 3.868 4.120 0.001 0.000 0.251 264 V C 3.000 179.087 176.094 -0.012 0.000 1.062 264 V CA 2.519 64.813 62.300 -0.009 0.000 1.038 264 V CB -0.985 30.834 31.823 -0.007 0.000 0.646 264 V HN 0.994 9.184 8.190 0.000 0.000 0.447 265 R N -0.250 120.243 120.500 -0.011 0.000 2.073 265 R HA -0.171 4.169 4.340 0.001 0.000 0.234 265 R C 2.501 178.790 176.300 -0.018 0.000 1.134 265 R CA 2.124 58.216 56.100 -0.013 0.000 0.952 265 R CB -0.417 29.877 30.300 -0.011 0.000 0.850 265 R HN 0.514 8.784 8.270 0.000 0.000 0.433 266 S N 0.427 116.116 115.700 -0.018 0.000 2.368 266 S HA -0.138 4.333 4.470 0.001 0.000 0.225 266 S C 1.979 176.561 174.600 -0.030 0.000 1.030 266 S CA 1.243 59.430 58.200 -0.023 0.000 0.999 266 S CB -0.245 62.943 63.200 -0.020 0.000 0.844 266 S HN 0.584 8.894 8.310 0.000 0.000 0.459 267 A N 2.566 125.370 122.820 -0.027 0.000 1.877 267 A HA -0.161 4.159 4.320 0.001 0.000 0.216 267 A C 1.941 179.501 177.584 -0.041 0.000 1.186 267 A CA 1.669 53.686 52.037 -0.034 0.000 0.620 267 A CB -0.740 18.245 19.000 -0.024 0.000 0.822 267 A HN 0.449 8.599 8.150 0.000 0.000 0.443 268 N N -0.209 118.473 118.700 -0.030 0.000 2.166 268 N HA -0.129 4.612 4.740 0.001 0.000 0.186 268 N C 1.717 177.204 175.510 -0.038 0.000 1.019 268 N CA 1.529 54.562 53.050 -0.029 0.000 0.856 268 N CB -0.842 37.635 38.487 -0.017 0.000 0.993 268 N HN 0.534 8.914 8.380 0.000 0.000 0.426 269 C N 0.991 120.269 119.300 -0.037 0.000 2.429 269 C HA 0.037 4.498 4.460 0.001 0.000 0.277 269 C C 1.750 176.705 174.990 -0.060 0.000 1.262 269 C CA -0.251 58.743 59.018 -0.040 0.000 1.733 269 C CB -0.915 26.806 27.740 -0.032 0.000 2.010 269 C HN 0.296 8.526 8.230 0.000 0.000 0.483 273 E N 0.270 120.417 120.200 -0.089 0.000 2.451 273 E HA 0.458 4.808 4.350 0.001 0.000 0.194 273 E C 0.831 177.383 176.600 -0.080 0.000 1.027 273 E CA 0.548 56.909 56.400 -0.065 0.000 0.914 273 E CB 0.565 30.229 29.700 -0.060 0.000 1.054 273 E HN 1.422 9.782 8.360 0.000 0.000 0.461 274 A N 1.010 123.742 122.820 -0.147 0.000 2.905 274 A HA -0.211 4.110 4.320 0.001 0.000 0.260 274 A C 0.390 177.835 177.584 -0.231 0.000 1.398 274 A CA 0.601 52.562 52.037 -0.126 0.000 0.840 274 A CB -2.480 16.576 19.000 0.093 0.000 1.059 274 A HN 0.299 8.449 8.150 0.000 0.000 0.647 275 I N 0.886 121.222 120.570 -0.390 0.000 2.313 275 I HA 0.288 4.458 4.170 0.001 0.000 0.286 275 I C 1.204 177.121 176.117 -0.335 0.000 1.091 275 I CA -0.522 60.643 61.300 -0.225 0.000 1.216 275 I CB 0.271 38.190 38.000 -0.135 0.000 1.434 275 I HN 0.366 8.576 8.210 0.000 0.000 0.487 276 H N 4.172 123.227 119.070 -0.026 0.000 2.654 276 H HA 0.218 4.775 4.556 0.001 0.000 0.264 276 H C -0.371 174.670 175.328 -0.477 0.000 0.954 276 H CA 0.496 56.383 56.048 -0.269 0.000 1.199 276 H CB 0.652 30.188 29.762 -0.376 0.000 1.446 276 H HN 0.370 8.650 8.280 0.000 0.000 0.516 277 Y N -0.641 119.785 120.300 0.210 0.000 2.602 277 Y HA 0.242 4.793 4.550 0.001 0.000 0.342 277 Y C 1.462 177.422 175.900 0.099 0.000 1.029 277 Y CA -0.852 57.364 58.100 0.193 0.000 1.080 277 Y CB 1.441 40.100 38.460 0.331 0.000 1.284 277 Y HN -0.256 8.024 8.280 0.000 0.000 0.485 278 I N 0.807 121.528 120.570 0.251 0.000 2.264 278 I HA -0.238 3.933 4.170 0.001 0.000 0.248 278 I C 2.202 178.299 176.117 -0.033 0.000 1.111 278 I CA 1.879 63.235 61.300 0.092 0.000 1.382 278 I CB -0.478 37.578 38.000 0.093 0.000 1.060 278 I HN 0.985 9.195 8.210 0.000 0.000 0.418 279 G N 0.417 109.169 108.800 -0.080 0.000 2.422 279 G HA2 -0.224 3.736 3.960 0.001 0.000 0.218 279 G HA3 -0.224 3.736 3.960 0.001 0.000 0.218 279 G C 1.274 175.660 174.900 -0.857 0.000 1.146 279 G CA 0.799 45.440 45.100 -0.765 0.000 0.769 279 G HN 0.316 8.606 8.290 0.000 0.000 0.547 280 D N 0.170 120.362 120.400 -0.345 0.000 2.117 280 D HA -0.086 4.555 4.640 0.001 0.000 0.198 280 D C 2.396 178.601 176.300 -0.157 0.000 0.982 280 D CA 0.630 54.530 54.000 -0.167 0.000 0.828 280 D CB -0.177 40.700 40.800 0.127 0.000 0.967 280 D HN 0.264 8.634 8.370 0.000 0.000 0.464 281 L N 1.356 122.512 121.223 -0.110 0.000 2.027 281 L HA -0.119 4.222 4.340 0.001 0.000 0.206 281 L C 2.394 179.200 176.870 -0.107 0.000 1.074 281 L CA 1.278 56.066 54.840 -0.087 0.000 0.745 281 L CB -0.722 41.305 42.059 -0.054 0.000 0.898 281 L HN 0.004 8.234 8.230 0.000 0.000 0.433 282 V N -2.643 117.191 119.914 -0.133 0.000 3.026 282 V HA -0.217 3.903 4.120 0.001 0.000 0.265 282 V C 1.998 178.013 176.094 -0.132 0.000 1.121 282 V CA 1.655 63.884 62.300 -0.119 0.000 1.142 282 V CB -1.075 30.678 31.823 -0.116 0.000 0.730 282 V HN 0.660 8.850 8.190 0.000 0.000 0.503 283 Q N -0.086 119.607 119.800 -0.178 0.000 2.354 283 Q HA 0.128 4.469 4.340 0.001 0.000 0.203 283 Q C 0.631 176.571 176.000 -0.100 0.000 0.933 283 Q CA 0.130 55.837 55.803 -0.160 0.000 0.901 283 Q CB 0.187 28.783 28.738 -0.236 0.000 1.007 283 Q HN 0.550 8.820 8.270 0.000 0.000 0.495 284 R N 0.851 121.298 120.500 -0.088 0.000 2.615 284 R HA 0.205 4.545 4.340 0.001 0.000 0.270 284 R C 0.250 176.521 176.300 -0.048 0.000 1.081 284 R CA 0.202 56.267 56.100 -0.058 0.000 1.154 284 R CB 0.379 30.647 30.300 -0.052 0.000 1.063 284 R HN -0.068 8.202 8.270 0.000 0.000 0.519 285 T N -0.972 113.561 114.554 -0.035 0.000 2.952 285 T HA 0.098 4.448 4.350 0.001 0.000 0.286 285 T C 1.229 175.914 174.700 -0.025 0.000 1.024 285 T CA -0.591 61.491 62.100 -0.029 0.000 1.029 285 T CB 1.360 70.214 68.868 -0.023 0.000 1.094 285 T HN 0.643 8.883 8.240 0.000 0.000 0.515 286 E N 1.119 121.305 120.200 -0.022 0.000 2.058 286 E HA -0.132 4.219 4.350 0.001 0.000 0.194 286 E C 1.949 178.539 176.600 -0.017 0.000 0.997 286 E CA 1.826 58.215 56.400 -0.019 0.000 0.801 286 E CB -0.180 29.510 29.700 -0.017 0.000 0.746 286 E HN 0.548 8.908 8.360 0.000 0.000 0.450 287 V N 1.465 121.370 119.914 -0.015 0.000 2.282 287 V HA -0.315 3.805 4.120 0.001 0.000 0.249 287 V C 2.532 178.618 176.094 -0.013 0.000 1.057 287 V CA 2.445 64.737 62.300 -0.012 0.000 1.032 287 V CB -0.973 30.844 31.823 -0.011 0.000 0.645 287 V HN 0.432 8.622 8.190 0.000 0.000 0.447 288 E N 0.307 120.499 120.200 -0.015 0.000 2.077 288 E HA -0.209 4.142 4.350 0.001 0.000 0.193 288 E C 2.216 178.806 176.600 -0.017 0.000 0.989 288 E CA 1.457 57.848 56.400 -0.015 0.000 0.800 288 E CB -0.171 29.519 29.700 -0.017 0.000 0.746 288 E HN 0.608 8.968 8.360 0.000 0.000 0.452 289 L N 0.719 121.929 121.223 -0.020 0.000 2.056 289 L HA -0.056 4.285 4.340 0.001 0.000 0.207 289 L C 1.616 178.475 176.870 -0.019 0.000 1.078 289 L CA 0.332 55.158 54.840 -0.023 0.000 0.749 289 L CB -0.331 41.712 42.059 -0.026 0.000 0.901 289 L HN 0.173 8.403 8.230 0.000 0.000 0.433 293 P HA 0.007 4.427 4.420 0.000 0.000 0.218 293 P C 0.859 178.154 177.300 -0.010 0.000 1.148 293 P CA 1.038 64.133 63.100 -0.009 0.000 0.822 293 P CB 0.036 31.731 31.700 -0.007 0.000 0.784 294 N N -1.636 117.057 118.700 -0.013 0.000 2.184 294 N HA 0.128 4.869 4.740 0.001 0.000 0.206 294 N C 0.114 175.615 175.510 -0.014 0.000 1.151 294 N CA 0.148 53.190 53.050 -0.013 0.000 0.878 294 N CB 0.741 39.220 38.487 -0.015 0.000 1.014 294 N HN 0.216 8.596 8.380 0.000 0.000 0.512 295 L N 0.714 121.928 121.223 -0.015 0.000 2.307 295 L HA 0.621 4.961 4.340 0.001 0.000 0.284 295 L C 0.690 177.552 176.870 -0.013 0.000 1.023 295 L CA -0.750 54.080 54.840 -0.016 0.000 0.810 295 L CB 1.914 43.961 42.059 -0.020 0.000 1.231 295 L HN -0.036 8.194 8.230 0.000 0.000 0.423 300 L N 2.586 123.801 121.223 -0.014 0.000 2.079 300 L HA -0.070 4.270 4.340 0.001 0.000 0.210 300 L C 2.329 179.191 176.870 -0.014 0.000 1.081 300 L CA 2.091 56.922 54.840 -0.015 0.000 0.752 300 L CB -1.796 40.254 42.059 -0.015 0.000 0.896 300 L HN 0.405 8.635 8.230 0.000 0.000 0.433 301 T N -0.899 113.648 114.554 -0.011 0.000 2.746 301 T HA -0.227 4.124 4.350 0.001 0.000 0.267 301 T C 1.790 176.484 174.700 -0.010 0.000 1.039 301 T CA 1.483 63.577 62.100 -0.010 0.000 1.142 301 T CB -0.039 68.825 68.868 -0.008 0.000 0.866 301 T HN 0.389 8.629 8.240 0.000 0.000 0.444 302 E N 0.389 120.583 120.200 -0.010 0.000 2.077 302 E HA -0.096 4.255 4.350 0.001 0.000 0.193 302 E C 0.812 177.405 176.600 -0.011 0.000 0.989 302 E CA 0.611 57.006 56.400 -0.009 0.000 0.800 302 E CB -0.148 29.546 29.700 -0.010 0.000 0.746 302 E HN 0.461 8.821 8.360 0.000 0.000 0.452 306 V N 0.860 120.771 119.914 -0.006 0.000 2.515 306 V HA 0.012 4.132 4.120 0.001 0.000 0.250 306 V C 2.444 178.536 176.094 -0.003 0.000 1.058 306 V CA 2.108 64.406 62.300 -0.004 0.000 1.064 306 V CB -0.418 31.403 31.823 -0.004 0.000 0.675 306 V HN 0.595 8.785 8.190 0.000 0.000 0.461 307 L N -0.033 121.186 121.223 -0.006 0.000 2.072 307 L HA -0.020 4.320 4.340 0.001 0.000 0.205 307 L C 2.800 179.667 176.870 -0.005 0.000 1.079 307 L CA 1.492 56.327 54.840 -0.007 0.000 0.752 307 L CB -0.849 41.202 42.059 -0.014 0.000 0.906 307 L HN 0.409 8.639 8.230 0.000 0.000 0.436 308 A N 0.119 122.935 122.820 -0.006 0.000 1.972 308 A HA -0.222 4.098 4.320 0.001 0.000 0.219 308 A C 2.462 180.045 177.584 -0.001 0.000 1.169 308 A CA 1.863 53.897 52.037 -0.004 0.000 0.635 308 A CB -0.663 18.334 19.000 -0.005 0.000 0.810 308 A HN 0.526 8.676 8.150 0.000 0.000 0.446 309 S N -0.527 115.173 115.700 -0.000 0.000 2.507 309 S HA -0.080 4.391 4.470 0.001 0.000 0.235 309 S C 1.387 175.990 174.600 0.004 0.000 0.988 309 S CA 1.014 59.215 58.200 0.002 0.000 0.944 309 S CB -0.269 62.932 63.200 0.002 0.000 0.762 309 S HN 0.637 8.947 8.310 0.000 0.000 0.526 310 R N 0.062 120.565 120.500 0.005 0.000 2.596 310 R HA 0.359 4.699 4.340 0.001 0.000 0.369 310 R C 1.086 177.391 176.300 0.008 0.000 1.042 310 R CA 0.214 56.319 56.100 0.008 0.000 1.120 310 R CB 0.411 30.718 30.300 0.012 0.000 1.353 310 R HN 0.445 8.715 8.270 0.000 0.000 0.564 311 G N 1.512 110.314 108.800 0.004 0.000 2.143 311 G HA2 -0.272 3.689 3.960 0.001 0.000 0.248 311 G HA3 -0.272 3.689 3.960 0.001 0.000 0.248 311 G C 0.017 174.917 174.900 0.000 0.000 0.991 311 G CA 0.177 45.279 45.100 0.003 0.000 0.689 311 G HN 0.173 8.463 8.290 0.000 0.000 0.522 312 L N -0.343 120.878 121.223 -0.003 0.000 2.298 312 L HA 0.925 5.265 4.340 0.001 0.000 0.268 312 L C 0.729 177.591 176.870 -0.014 0.000 1.010 312 L CA -0.363 54.471 54.840 -0.009 0.000 0.812 312 L CB 2.087 44.140 42.059 -0.010 0.000 1.331 312 L HN 0.560 8.790 8.230 0.000 0.000 0.450 313 S N -0.717 114.970 115.700 -0.022 0.000 2.672 313 S HA 0.625 5.095 4.470 0.001 0.000 0.271 313 S C -1.122 173.457 174.600 -0.034 0.000 1.171 313 S CA -0.955 57.231 58.200 -0.024 0.000 0.817 313 S CB 0.884 64.071 63.200 -0.020 0.000 1.150 313 S HN 0.412 8.722 8.310 0.000 0.000 0.478 314 L N 0.936 122.139 121.223 -0.033 0.000 2.439 314 L HA 0.639 4.979 4.340 0.001 0.000 0.259 314 L C 1.539 178.385 176.870 -0.039 0.000 1.129 314 L CA 0.006 54.822 54.840 -0.040 0.000 0.803 314 L CB 0.447 42.485 42.059 -0.034 0.000 1.161 314 L HN 1.376 9.606 8.230 0.000 0.000 0.462 315 G N 1.559 110.331 108.800 -0.046 0.000 2.221 315 G HA2 -0.272 3.688 3.960 0.001 0.000 0.265 315 G HA3 -0.272 3.688 3.960 0.001 0.000 0.265 315 G C 0.034 174.909 174.900 -0.041 0.000 1.041 315 G CA -0.112 44.964 45.100 -0.040 0.000 0.807 315 G HN 0.405 8.695 8.290 0.000 0.000 0.502 316 M N -0.194 119.372 119.600 -0.055 0.000 2.146 316 M HA 0.285 4.766 4.480 0.001 0.000 0.357 316 M C 0.866 177.131 176.300 -0.059 0.000 1.261 316 M CA -0.409 54.860 55.300 -0.053 0.000 1.106 316 M CB 1.108 33.671 32.600 -0.062 0.000 1.612 316 M HN 0.288 8.578 8.290 0.000 0.000 0.470 317 R N 2.745 123.223 120.500 -0.036 0.000 2.308 317 R HA 0.510 4.851 4.340 0.001 0.000 0.305 317 R C -1.462 174.828 176.300 -0.017 0.000 1.053 317 R CA -0.436 55.649 56.100 -0.026 0.000 0.957 317 R CB 0.626 30.921 30.300 -0.008 0.000 1.022 317 R HN 0.504 8.774 8.270 0.000 0.000 0.461 318 L N 2.672 123.886 121.223 -0.014 0.000 2.313 318 L HA 0.475 4.815 4.340 0.001 0.000 0.268 318 L C -0.363 176.556 176.870 0.081 0.000 1.010 318 L CA -0.466 54.391 54.840 0.028 0.000 0.814 318 L CB 1.975 44.031 42.059 -0.004 0.000 1.304 318 L HN 0.676 8.906 8.230 0.000 0.000 0.441 319 E N 0.632 120.905 120.200 0.122 0.000 2.222 319 E HA 0.400 4.751 4.350 0.001 0.000 0.267 319 E C -0.875 175.826 176.600 0.169 0.000 0.884 319 E CA -0.588 55.889 56.400 0.128 0.000 0.764 319 E CB 0.990 30.754 29.700 0.107 0.000 1.169 319 E HN 0.585 8.945 8.360 0.000 0.000 0.413 320 N N 1.349 120.136 118.700 0.144 0.000 2.746 320 N HA -0.184 4.557 4.740 0.001 0.000 0.250 320 N C -1.409 174.190 175.510 0.148 0.000 1.055 320 N CA 0.408 53.526 53.050 0.113 0.000 0.699 320 N CB -0.577 37.963 38.487 0.089 0.000 0.919 320 N HN 0.525 8.905 8.380 0.000 0.000 0.548 321 W N 1.732 123.029 121.300 -0.005 0.000 2.496 321 W HA 0.525 5.185 4.660 0.000 0.000 0.327 321 W C -2.035 174.472 176.519 -0.021 0.000 1.086 321 W CA -1.287 56.048 57.345 -0.017 0.000 1.222 321 W CB 0.973 30.432 29.460 -0.001 0.000 1.304 321 W HN 0.053 8.233 8.180 0.000 0.000 0.547 322 P HA 0.476 4.896 4.420 0.000 0.000 0.283 322 P C -2.573 174.147 177.300 -0.968 0.000 1.271 322 P CA -1.318 60.836 63.100 -1.577 0.000 0.841 322 P CB 0.029 31.101 31.700 -1.047 0.000 1.122 323 P HA 0.119 4.539 4.420 0.000 0.000 0.269 323 P C -0.461 176.576 177.300 -0.439 0.000 1.205 323 P CA 0.076 62.806 63.100 -0.617 0.000 0.780 323 P CB 0.032 31.373 31.700 -0.598 0.000 0.858 324 A N 1.691 124.315 122.820 -0.327 0.000 2.386 324 A HA 0.521 4.842 4.320 0.001 0.000 0.248 324 A C 0.297 177.754 177.584 -0.213 0.000 1.082 324 A CA 0.285 52.174 52.037 -0.247 0.000 0.789 324 A CB -0.238 18.631 19.000 -0.218 0.000 1.025 324 A HN 0.588 8.738 8.150 0.000 0.000 0.490 325 S N 0.689 116.288 115.700 -0.168 0.000 2.564 325 S HA 0.647 5.117 4.470 0.001 0.000 0.274 325 S C -0.628 173.912 174.600 -0.100 0.000 1.124 325 S CA -0.701 57.418 58.200 -0.135 0.000 0.869 325 S CB 0.775 63.893 63.200 -0.136 0.000 1.105 325 S HN 0.579 8.889 8.310 0.000 0.000 0.472 326 I N 2.382 122.904 120.570 -0.080 0.000 2.517 326 I HA 0.352 4.522 4.170 0.001 0.000 0.285 326 I C 1.052 177.135 176.117 -0.056 0.000 1.106 326 I CA -0.261 61.002 61.300 -0.062 0.000 1.402 326 I CB 0.568 38.538 38.000 -0.050 0.000 1.399 326 I HN 0.905 9.115 8.210 0.000 0.000 0.535 327 A N 6.444 129.233 122.820 -0.051 0.000 2.445 327 A HA 0.157 4.477 4.320 0.001 0.000 0.242 327 A C 0.042 177.605 177.584 -0.035 0.000 1.075 327 A CA -0.486 51.525 52.037 -0.044 0.000 0.777 327 A CB 0.134 19.110 19.000 -0.040 0.000 1.013 327 A HN 0.686 8.836 8.150 0.000 0.000 0.493 328 D N 0.847 121.228 120.400 -0.032 0.000 2.398 328 D HA 0.289 4.929 4.640 0.001 0.000 0.247 328 D C 0.406 176.693 176.300 -0.022 0.000 1.227 328 D CA 0.100 54.084 54.000 -0.026 0.000 0.980 328 D CB 0.518 41.303 40.800 -0.024 0.000 1.106 328 D HN 0.639 9.009 8.370 0.000 0.000 0.493 329 E N 0.000 120.189 120.200 -0.018 0.000 2.725 329 E HA 0.000 4.350 4.350 0.001 0.000 0.291 329 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 329 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 329 E HN 0.000 8.360 8.360 0.000 0.000 0.440