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 2rnm_1_B DATA FIRST_RESID 217 DATA SEQUENCE MKIDAIVGRN SAKDIRTEER ARVQLGNVVT AAALHGGIRI SDQTTNSVET DATA SEQUENCE VVGKGESRVL IGNEYGGKGF WDNHHHHHH 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 217 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 217 M C 0.000 176.299 176.300 -0.001 0.000 1.140 217 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 217 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 218 K N 1.405 121.804 120.400 -0.001 0.000 2.216 218 K HA 0.351 4.670 4.320 -0.001 0.000 0.207 218 K C -0.172 176.427 176.600 -0.002 0.000 1.041 218 K CA 0.665 56.951 56.287 -0.001 0.000 0.966 218 K CB 0.744 33.243 32.500 -0.001 0.000 0.955 218 K HN 0.024 8.274 8.250 -0.001 0.000 0.468 219 I N -0.212 120.356 120.570 -0.002 0.000 2.841 219 I HA 0.228 4.396 4.170 -0.002 0.000 0.298 219 I C -2.202 173.914 176.117 -0.002 0.000 1.304 219 I CA -0.712 60.587 61.300 -0.002 0.000 1.019 219 I CB 2.337 40.336 38.000 -0.002 0.000 1.282 219 I HN -0.099 8.110 8.210 -0.002 0.000 0.432 220 D N 5.772 126.170 120.400 -0.003 0.000 2.714 220 D HA 0.244 4.883 4.640 -0.002 0.000 0.278 220 D C -1.757 174.541 176.300 -0.003 0.000 1.102 220 D CA -0.693 53.306 54.000 -0.003 0.000 1.108 220 D CB 1.953 42.751 40.800 -0.003 0.000 1.444 220 D HN -0.026 8.343 8.370 -0.003 0.000 0.568 221 A N 0.572 123.391 122.820 -0.003 0.000 2.520 221 A HA -0.001 4.317 4.320 -0.003 0.000 0.245 221 A C -0.552 177.030 177.584 -0.004 0.000 1.072 221 A CA 0.774 52.809 52.037 -0.003 0.000 0.761 221 A CB 0.326 19.324 19.000 -0.003 0.000 1.004 221 A HN 0.127 8.275 8.150 -0.003 0.000 0.499 222 I N -1.532 119.036 120.570 -0.004 0.000 2.769 222 I HA 0.337 4.504 4.170 -0.005 0.000 0.298 222 I C -1.627 174.487 176.117 -0.005 0.000 1.128 222 I CA -1.135 60.162 61.300 -0.005 0.000 1.031 222 I CB 3.558 41.555 38.000 -0.005 0.000 1.235 222 I HN -0.485 7.723 8.210 -0.004 0.000 0.423 223 V N -0.512 119.398 119.914 -0.005 0.000 2.540 223 V HA 0.311 4.428 4.120 -0.006 0.000 0.302 223 V C -0.491 175.599 176.094 -0.007 0.000 1.035 223 V CA -0.735 61.562 62.300 -0.006 0.000 0.873 223 V CB 2.182 34.003 31.823 -0.005 0.000 0.992 223 V HN -0.264 7.923 8.190 -0.005 0.000 0.428 224 G N 3.875 112.670 108.800 -0.009 0.000 3.379 224 G HA2 -0.320 3.791 3.960 -0.014 0.000 0.653 224 G HA3 -0.320 3.634 3.960 -0.011 0.000 0.653 224 G C -1.184 173.709 174.900 -0.012 0.000 0.872 224 G CA -0.108 44.985 45.100 -0.012 0.000 0.754 224 G HN -0.045 8.239 8.290 -0.009 0.000 0.467 225 R N 3.418 123.910 120.500 -0.014 0.000 2.585 225 R HA 0.226 4.559 4.340 -0.013 0.000 0.288 225 R C -2.500 173.790 176.300 -0.016 0.000 1.194 225 R CA -0.483 55.609 56.100 -0.013 0.000 1.006 225 R CB 2.754 33.047 30.300 -0.010 0.000 1.229 225 R HN -0.233 8.027 8.270 -0.017 0.000 0.412 226 N N 5.351 124.040 118.700 -0.018 0.000 2.469 226 N HA 0.526 5.458 4.740 -0.023 -0.206 0.253 226 N C -1.096 174.405 175.510 -0.015 0.000 0.970 226 N CA -0.961 52.077 53.050 -0.021 0.000 0.940 226 N CB 0.795 39.265 38.487 -0.028 0.000 1.128 226 N HN -0.018 8.352 8.380 -0.016 0.000 0.503 227 S N 3.350 119.042 115.700 -0.012 0.000 2.536 227 S HA 0.318 4.784 4.470 -0.007 0.000 0.287 227 S C -2.375 172.222 174.600 -0.006 0.000 1.101 227 S CA -1.232 56.964 58.200 -0.008 0.000 0.950 227 S CB 2.183 65.380 63.200 -0.006 0.000 1.056 227 S HN 0.492 8.793 8.310 -0.014 0.000 0.481 228 A N 4.529 127.347 122.820 -0.003 0.000 2.371 228 A HA 0.460 4.938 4.320 -0.000 -0.158 0.311 228 A C -0.751 176.834 177.584 0.002 0.000 1.068 228 A CA -1.331 50.706 52.037 0.000 0.000 0.744 228 A CB 2.884 21.885 19.000 0.003 0.000 1.239 228 A HN 0.476 8.625 8.150 -0.002 0.000 0.435 229 K N 0.346 120.748 120.400 0.004 0.000 2.166 229 K HA 0.008 4.330 4.320 0.003 0.000 0.201 229 K C -0.339 176.265 176.600 0.006 0.000 1.052 229 K CA 0.644 56.933 56.287 0.004 0.000 0.969 229 K CB 1.014 33.516 32.500 0.004 0.000 0.761 229 K HN 0.484 8.736 8.250 0.004 0.000 0.459 230 D N -3.577 116.828 120.400 0.008 0.000 2.787 230 D HA 0.120 4.766 4.640 0.009 0.000 0.215 230 D C -2.375 173.933 176.300 0.013 0.000 1.246 230 D CA 0.208 54.214 54.000 0.010 0.000 0.798 230 D CB 3.164 43.970 40.800 0.009 0.000 1.649 230 D HN -0.565 7.810 8.370 0.008 0.000 0.507 231 I N 1.906 122.484 120.570 0.015 0.000 2.500 231 I HA 0.256 4.563 4.170 0.021 -0.124 0.286 231 I C -1.302 174.827 176.117 0.020 0.000 1.063 231 I CA -0.703 60.608 61.300 0.019 0.000 1.062 231 I CB 2.227 40.241 38.000 0.022 0.000 1.223 231 I HN 0.131 8.349 8.210 0.013 0.000 0.435 232 R N 7.874 128.387 120.500 0.021 0.000 2.387 232 R HA 0.340 4.690 4.340 0.017 0.000 0.314 232 R C -1.403 174.910 176.300 0.022 0.000 0.958 232 R CA -0.895 55.217 56.100 0.019 0.000 0.846 232 R CB 2.021 32.331 30.300 0.016 0.000 1.147 232 R HN 0.990 9.273 8.270 0.022 0.000 0.447 233 T N 1.026 115.592 114.554 0.021 0.000 2.921 233 T HA 0.229 4.593 4.350 0.023 0.000 0.297 233 T C -0.768 173.942 174.700 0.017 0.000 1.013 233 T CA -1.611 60.502 62.100 0.022 0.000 0.990 233 T CB 1.973 70.857 68.868 0.027 0.000 1.023 233 T HN 0.313 8.564 8.240 0.019 0.000 0.447 234 E N 2.689 122.898 120.200 0.015 0.000 2.445 234 E HA 0.206 4.562 4.350 0.010 0.000 0.279 234 E C -1.637 174.968 176.600 0.008 0.000 1.018 234 E CA -0.880 55.527 56.400 0.011 0.000 0.816 234 E CB 2.577 32.282 29.700 0.009 0.000 1.356 234 E HN -0.109 8.261 8.360 0.016 0.000 0.462 235 E N -1.207 118.997 120.200 0.006 0.000 2.266 235 E HA -0.377 3.974 4.350 0.002 0.000 0.209 235 E C -1.017 175.584 176.600 0.001 0.000 1.286 235 E CA 0.605 57.006 56.400 0.003 0.000 0.677 235 E CB -1.714 27.987 29.700 0.002 0.000 1.173 235 E HN 0.621 8.984 8.360 0.006 0.000 0.384 236 R N -4.094 116.407 120.500 0.002 0.000 3.205 236 R HA -0.411 3.931 4.340 0.002 0.000 0.249 236 R C -1.453 174.848 176.300 0.001 0.000 0.937 236 R CA 0.230 56.330 56.100 0.000 0.000 0.641 236 R CB -1.532 28.766 30.300 -0.004 0.000 1.114 236 R HN 0.197 8.469 8.270 0.003 0.000 0.451 237 A N -1.841 120.983 122.820 0.007 0.000 2.294 237 A HA 0.189 4.553 4.320 0.006 -0.041 0.330 237 A C -0.880 176.716 177.584 0.019 0.000 1.133 237 A CA -1.180 50.864 52.037 0.012 0.000 0.836 237 A CB 2.409 21.420 19.000 0.017 0.000 1.190 237 A HN -0.157 7.998 8.150 0.009 0.000 0.492 238 R N -0.222 120.295 120.500 0.027 0.000 2.686 238 R HA 0.387 4.748 4.340 0.034 0.000 0.286 238 R C -2.351 173.987 176.300 0.063 0.000 0.969 238 R CA -1.559 54.565 56.100 0.039 0.000 0.898 238 R CB 2.252 32.574 30.300 0.036 0.000 1.183 238 R HN 0.367 8.653 8.270 0.027 0.000 0.456 239 V N 3.432 123.383 119.914 0.062 0.000 2.638 239 V HA 0.392 4.709 4.120 0.094 -0.141 0.306 239 V C -1.618 174.516 176.094 0.067 0.000 1.052 239 V CA -2.148 60.195 62.300 0.071 0.000 0.885 239 V CB 2.392 34.245 31.823 0.051 0.000 0.999 239 V HN 0.297 8.516 8.190 0.050 0.000 0.424 240 Q N 8.819 128.667 119.800 0.080 0.000 2.305 240 Q HA 0.375 4.744 4.340 0.049 0.000 0.271 240 Q C -2.382 173.641 176.000 0.037 0.000 1.046 240 Q CA -1.300 54.541 55.803 0.063 0.000 0.798 240 Q CB 3.813 32.605 28.738 0.088 0.000 1.286 240 Q HN 0.949 9.166 8.270 0.099 0.113 0.435 241 L N 4.053 125.288 121.223 0.020 0.000 2.319 241 L HA 0.460 4.902 4.340 -0.008 -0.108 0.281 241 L C 0.218 177.086 176.870 -0.004 0.000 1.005 241 L CA -1.063 53.779 54.840 0.002 0.000 0.828 241 L CB -0.575 41.486 42.059 0.003 0.000 1.227 241 L HN 0.359 8.603 8.230 0.023 0.000 0.415 242 G N 4.094 112.883 108.800 -0.019 0.000 2.356 242 G HA2 -0.177 3.772 3.960 -0.019 0.000 0.300 242 G HA3 -0.177 3.778 3.960 -0.009 0.000 0.300 242 G C -2.659 172.222 174.900 -0.032 0.000 1.331 242 G CA -0.388 44.700 45.100 -0.019 0.000 0.905 242 G HN 0.736 8.904 8.290 -0.032 0.103 0.587 243 N N 0.217 118.902 118.700 -0.025 0.000 2.444 243 N HA 0.184 5.077 4.740 -0.046 -0.180 0.271 243 N C -0.158 175.343 175.510 -0.016 0.000 1.069 243 N CA -0.358 52.676 53.050 -0.027 0.000 0.965 243 N CB 1.091 39.569 38.487 -0.015 0.000 1.092 243 N HN 0.012 8.381 8.380 -0.017 0.000 0.476 244 V N 4.723 124.623 119.914 -0.023 0.000 2.407 244 V HA 0.120 4.247 4.120 0.013 0.000 0.278 244 V C -1.410 174.702 176.094 0.030 0.000 1.037 244 V CA 0.096 62.398 62.300 0.003 0.000 0.900 244 V CB 1.298 33.118 31.823 -0.005 0.000 0.983 244 V HN 0.440 8.600 8.190 -0.049 0.000 0.459 245 V N 8.699 128.629 119.914 0.028 0.000 2.376 245 V HA 0.220 4.378 4.120 0.063 0.000 0.287 245 V C -0.078 176.031 176.094 0.026 0.000 1.015 245 V CA -1.427 60.885 62.300 0.020 0.000 0.834 245 V CB 1.261 33.061 31.823 -0.040 0.000 1.001 245 V HN 0.409 8.611 8.190 0.021 0.000 0.428 246 T N 4.951 119.541 114.554 0.060 0.000 2.754 246 T HA 0.128 4.511 4.350 0.055 0.000 0.286 246 T C 1.036 175.754 174.700 0.030 0.000 0.997 246 T CA -1.551 60.585 62.100 0.060 0.000 0.982 246 T CB 1.435 70.358 68.868 0.092 0.000 1.027 246 T HN 0.226 8.530 8.240 0.107 0.000 0.529 247 A N 0.493 123.333 122.820 0.034 0.000 1.933 247 A HA -0.286 4.038 4.320 0.007 0.000 0.218 247 A C 1.941 179.539 177.584 0.024 0.000 1.175 247 A CA 2.753 54.803 52.037 0.021 0.000 0.628 247 A CB -0.797 18.218 19.000 0.025 0.000 0.814 247 A HN 0.363 8.539 8.150 0.044 0.000 0.444 248 A N -2.126 120.724 122.820 0.050 0.000 1.908 248 A HA -0.335 4.022 4.320 0.061 0.000 0.218 248 A C 0.986 178.599 177.584 0.047 0.000 1.181 248 A CA 1.964 54.043 52.037 0.069 0.000 0.627 248 A CB -1.226 17.837 19.000 0.105 0.000 0.818 248 A HN 0.047 8.219 8.150 0.062 0.015 0.445 249 A N -3.129 119.686 122.820 -0.008 0.000 1.986 249 A HA -0.212 3.920 4.320 -0.314 0.000 0.220 249 A C 0.133 177.597 177.584 -0.201 0.000 1.171 249 A CA 1.117 52.988 52.037 -0.276 0.000 0.640 249 A CB -0.048 18.622 19.000 -0.550 0.000 0.811 249 A HN -0.506 7.656 8.150 0.035 0.009 0.451 250 L N -2.145 119.029 121.223 -0.081 0.000 2.540 250 L HA -0.260 4.049 4.340 -0.053 0.000 0.276 250 L C -0.810 176.101 176.870 0.069 0.000 1.212 250 L CA 0.653 55.480 54.840 -0.021 0.000 0.893 250 L CB 0.177 42.239 42.059 0.005 0.000 1.138 250 L HN -0.677 7.373 8.230 -0.053 0.148 0.491 251 H N 3.039 122.070 119.070 -0.064 0.000 3.195 251 H HA -0.195 4.337 4.556 -0.040 0.000 0.330 251 H C -1.624 173.683 175.328 -0.035 0.000 1.015 251 H CA 0.005 56.028 56.048 -0.041 0.000 1.043 251 H CB -0.120 29.629 29.762 -0.023 0.000 1.581 251 H HN 0.347 8.652 8.280 0.042 0.000 0.365 252 G N 3.786 112.450 108.800 -0.226 0.000 2.667 252 G HA2 0.043 3.884 3.960 -0.197 0.000 0.081 252 G HA3 0.043 3.956 3.960 -0.078 0.000 0.081 252 G C -1.720 173.105 174.900 -0.125 0.000 1.105 252 G CA 0.722 45.726 45.100 -0.160 0.000 1.326 252 G HN -0.164 7.994 8.290 -0.220 0.000 0.603 253 G N 0.503 109.265 108.800 -0.062 0.000 2.739 253 G HA2 0.401 4.326 3.960 -0.059 0.000 0.292 253 G HA3 0.401 4.362 3.960 0.001 0.000 0.292 253 G C -0.904 174.009 174.900 0.021 0.000 1.444 253 G CA 0.272 45.356 45.100 -0.027 0.000 1.144 253 G HN -0.018 8.252 8.290 -0.034 0.000 0.550 254 I N 0.233 120.794 120.570 -0.015 0.000 2.726 254 I HA 0.020 4.280 4.170 0.150 0.000 0.243 254 I C 0.169 176.335 176.117 0.082 0.000 1.082 254 I CA 0.231 61.553 61.300 0.037 0.000 1.447 254 I CB 0.846 38.811 38.000 -0.058 0.000 1.250 254 I HN -0.025 8.161 8.210 -0.041 0.000 0.453 255 R N 2.243 122.760 120.500 0.029 0.000 2.543 255 R HA -0.225 4.131 4.340 0.026 0.000 0.348 255 R C 0.505 176.823 176.300 0.029 0.000 0.981 255 R CA 0.626 56.741 56.100 0.024 0.000 1.019 255 R CB -1.250 29.053 30.300 0.005 0.000 0.944 255 R HN -0.264 8.008 8.270 0.004 0.000 0.425 256 I N 1.883 122.473 120.570 0.034 0.000 3.424 256 I HA 0.185 4.368 4.170 0.021 0.000 0.339 256 I C -1.370 174.753 176.117 0.010 0.000 1.549 256 I CA -0.710 60.604 61.300 0.024 0.000 1.049 256 I CB -0.120 37.896 38.000 0.027 0.000 1.439 256 I HN -0.269 8.170 8.210 0.037 -0.207 0.500 257 S N 0.052 115.756 115.700 0.007 0.000 3.625 257 S HA -0.247 4.224 4.470 0.002 0.000 0.426 257 S C -1.261 173.339 174.600 -0.000 0.000 0.884 257 S CA 0.523 58.724 58.200 0.002 0.000 1.322 257 S CB -0.276 62.925 63.200 0.000 0.000 0.905 257 S HN -0.097 8.153 8.310 0.009 0.065 0.586 258 D N -0.719 119.682 120.400 0.000 0.000 2.340 258 D HA 0.124 4.760 4.640 -0.006 0.000 0.240 258 D C -1.202 175.095 176.300 -0.004 0.000 1.001 258 D CA -0.422 53.576 54.000 -0.003 0.000 0.888 258 D CB 1.697 42.496 40.800 -0.003 0.000 1.310 258 D HN -0.323 8.049 8.370 0.003 0.000 0.474 259 Q N -0.239 119.557 119.800 -0.007 0.000 2.680 259 Q HA 0.033 4.369 4.340 -0.007 0.000 0.249 259 Q C -1.524 174.471 176.000 -0.009 0.000 0.669 259 Q CA 0.364 56.163 55.803 -0.007 0.000 1.046 259 Q CB 1.048 29.783 28.738 -0.005 0.000 1.458 259 Q HN 0.273 8.538 8.270 -0.009 0.000 0.354 260 T N 0.537 115.084 114.554 -0.011 0.000 2.829 260 T HA 0.220 4.563 4.350 -0.011 0.000 0.282 260 T C -0.763 173.928 174.700 -0.014 0.000 0.990 260 T CA -1.284 60.808 62.100 -0.013 0.000 1.028 260 T CB 0.610 69.469 68.868 -0.016 0.000 0.951 260 T HN -0.327 7.905 8.240 -0.012 0.000 0.460 261 T N 9.153 123.700 114.554 -0.012 0.000 2.738 261 T HA 0.122 4.464 4.350 -0.013 0.000 0.298 261 T C -1.285 173.406 174.700 -0.014 0.000 0.962 261 T CA 0.051 62.144 62.100 -0.012 0.000 0.972 261 T CB 0.767 69.630 68.868 -0.009 0.000 0.928 261 T HN 0.258 8.491 8.240 -0.011 0.000 0.474 262 N N 8.972 127.661 118.700 -0.018 0.000 2.414 262 N HA 0.034 4.763 4.740 -0.020 0.000 0.256 262 N C -1.506 173.994 175.510 -0.017 0.000 1.029 262 N CA 0.527 53.564 53.050 -0.021 0.000 0.948 262 N CB 1.127 39.594 38.487 -0.032 0.000 1.102 262 N HN 0.169 8.538 8.380 -0.019 0.000 0.496 263 S N 3.207 118.899 115.700 -0.013 0.000 2.677 263 S HA 0.719 5.417 4.470 -0.010 -0.234 0.283 263 S C -1.386 173.210 174.600 -0.006 0.000 1.159 263 S CA -1.040 57.154 58.200 -0.009 0.000 1.001 263 S CB 2.267 65.463 63.200 -0.006 0.000 1.032 263 S HN 0.262 8.564 8.310 -0.013 0.000 0.487 264 V N 5.208 125.119 119.914 -0.005 0.000 2.513 264 V HA 0.324 4.444 4.120 0.000 0.000 0.299 264 V C -0.737 175.358 176.094 0.003 0.000 1.035 264 V CA -2.956 59.343 62.300 -0.000 0.000 0.889 264 V CB 3.112 34.935 31.823 0.001 0.000 0.988 264 V HN 0.537 8.723 8.190 -0.005 0.000 0.440 265 E N 7.274 127.477 120.200 0.005 0.000 2.012 265 E HA -0.089 4.263 4.350 0.004 0.000 0.192 265 E C -0.493 176.112 176.600 0.008 0.000 0.977 265 E CA 2.528 58.932 56.400 0.005 0.000 0.832 265 E CB 0.562 30.265 29.700 0.006 0.000 0.790 265 E HN 0.523 8.886 8.360 0.005 0.000 0.466 266 T N -0.699 113.861 114.554 0.010 0.000 2.881 266 T HA 0.416 4.995 4.350 0.012 -0.221 0.290 266 T C -1.045 173.665 174.700 0.016 0.000 1.000 266 T CA -1.171 60.936 62.100 0.012 0.000 0.978 266 T CB 2.102 70.977 68.868 0.011 0.000 0.997 266 T HN -0.478 7.768 8.240 0.010 0.000 0.443 267 V N 8.306 128.231 119.914 0.019 0.000 2.409 267 V HA 0.258 4.393 4.120 0.026 0.000 0.291 267 V C -1.794 174.316 176.094 0.026 0.000 1.020 267 V CA -1.618 60.697 62.300 0.025 0.000 0.848 267 V CB 1.485 33.326 31.823 0.031 0.000 0.990 267 V HN 0.624 8.825 8.190 0.018 0.000 0.430 268 V N 7.935 127.865 119.914 0.026 0.000 2.370 268 V HA 0.229 4.363 4.120 0.022 0.000 0.283 268 V C -0.219 175.892 176.094 0.028 0.000 1.023 268 V CA -1.179 61.136 62.300 0.024 0.000 0.857 268 V CB 0.527 32.362 31.823 0.020 0.000 0.985 268 V HN 0.548 8.754 8.190 0.027 0.000 0.443 269 G N 7.294 116.110 108.800 0.027 0.000 2.470 269 G HA2 0.337 4.315 3.960 0.031 0.000 0.320 269 G HA3 0.337 4.316 3.960 0.032 0.000 0.320 269 G C -2.256 172.656 174.900 0.020 0.000 1.245 269 G CA -1.055 44.062 45.100 0.028 0.000 0.935 269 G HN 0.300 8.605 8.290 0.025 0.000 0.476 270 K N 2.551 122.961 120.400 0.017 0.000 2.426 270 K HA 0.034 4.360 4.320 0.011 0.000 0.251 270 K C -0.558 176.047 176.600 0.007 0.000 0.941 270 K CA -0.995 55.299 56.287 0.011 0.000 0.808 270 K CB 3.425 35.931 32.500 0.010 0.000 1.265 270 K HN -0.000 8.261 8.250 0.019 0.000 0.432 271 G N 2.268 111.070 108.800 0.003 0.000 2.342 271 G HA2 -0.390 3.603 3.960 -0.002 0.000 0.267 271 G HA3 -0.390 3.569 3.960 -0.002 0.000 0.267 271 G C -0.241 174.655 174.900 -0.005 0.000 0.922 271 G CA 0.773 45.872 45.100 -0.001 0.000 1.342 271 G HN 0.105 8.606 8.290 0.004 -0.209 0.430 272 E N -1.137 119.060 120.200 -0.005 0.000 2.369 272 E HA -0.610 3.892 4.350 -0.005 -0.154 0.165 272 E C -1.177 175.418 176.600 -0.009 0.000 1.622 272 E CA 0.872 57.267 56.400 -0.009 0.000 0.660 272 E CB -1.392 28.296 29.700 -0.020 0.000 1.085 272 E HN 0.089 8.354 8.360 -0.002 0.094 0.346 273 S N -0.209 115.494 115.700 0.005 0.000 2.578 273 S HA 0.118 4.593 4.470 0.009 0.000 0.283 273 S C -0.947 173.671 174.600 0.031 0.000 1.195 273 S CA -0.262 57.949 58.200 0.017 0.000 1.050 273 S CB 1.696 64.914 63.200 0.030 0.000 1.012 273 S HN -0.211 8.104 8.310 0.009 0.000 0.511 274 R N 4.089 124.619 120.500 0.051 0.000 2.387 274 R HA 0.679 5.275 4.340 0.087 -0.204 0.314 274 R C -0.767 175.662 176.300 0.216 0.000 0.958 274 R CA -1.100 55.062 56.100 0.104 0.000 0.846 274 R CB 2.021 32.327 30.300 0.011 0.000 1.147 274 R HN 0.240 8.538 8.270 0.048 0.000 0.447 275 V N 5.233 125.268 119.914 0.202 0.000 2.409 275 V HA 0.235 4.462 4.120 0.178 0.000 0.291 275 V C -2.427 173.771 176.094 0.173 0.000 1.020 275 V CA -1.461 60.942 62.300 0.171 0.000 0.848 275 V CB 1.703 33.583 31.823 0.095 0.000 0.990 275 V HN 0.661 8.951 8.190 0.167 0.000 0.430 276 L N 8.120 129.401 121.223 0.096 0.000 2.372 276 L HA 0.734 5.301 4.340 0.011 -0.220 0.273 276 L C -0.836 175.965 176.870 -0.115 0.000 0.989 276 L CA -1.218 53.587 54.840 -0.058 0.000 0.841 276 L CB 1.962 43.786 42.059 -0.393 0.000 1.225 276 L HN 0.437 8.720 8.230 0.088 0.000 0.414 277 I N 5.300 125.828 120.570 -0.070 0.000 2.337 277 I HA 0.173 4.298 4.170 -0.075 0.000 0.285 277 I C -1.505 174.566 176.117 -0.077 0.000 1.041 277 I CA -1.687 59.574 61.300 -0.065 0.000 1.199 277 I CB -1.344 36.639 38.000 -0.029 0.000 1.370 277 I HN 0.445 8.631 8.210 -0.040 0.000 0.470 278 G N 6.099 114.838 108.800 -0.101 0.000 2.359 278 G HA2 -0.213 3.901 3.960 -0.069 0.000 0.303 278 G HA3 -0.213 3.852 3.960 -0.078 -0.152 0.303 278 G C -2.552 172.274 174.900 -0.125 0.000 1.293 278 G CA -0.717 44.328 45.100 -0.091 0.000 0.964 278 G HN -0.244 7.976 8.290 -0.116 0.000 0.531 279 N N -1.931 116.712 118.700 -0.096 0.000 2.493 279 N HA 0.081 4.740 4.740 -0.134 0.000 0.275 279 N C -1.154 174.287 175.510 -0.116 0.000 1.186 279 N CA -0.526 52.461 53.050 -0.106 0.000 0.978 279 N CB 1.114 39.564 38.487 -0.062 0.000 1.184 279 N HN 0.173 8.512 8.380 -0.068 0.000 0.487 280 E N -1.941 118.170 120.200 -0.148 0.000 2.248 280 E HA 0.494 4.957 4.350 -0.077 -0.160 0.267 280 E C -1.814 174.727 176.600 -0.098 0.000 0.877 280 E CA -1.511 54.809 56.400 -0.133 0.000 0.759 280 E CB 2.828 32.387 29.700 -0.235 0.000 1.182 280 E HN 0.016 8.274 8.360 -0.170 0.000 0.418 281 Y N 4.511 124.736 120.300 -0.125 0.000 2.350 281 Y HA 0.194 4.658 4.550 -0.144 0.000 0.338 281 Y C -1.877 173.965 175.900 -0.097 0.000 0.961 281 Y CA -0.992 57.039 58.100 -0.114 0.000 1.100 281 Y CB 2.667 41.083 38.460 -0.074 0.000 1.179 281 Y HN 0.849 9.081 8.280 0.094 0.105 0.454 282 G N 4.082 112.905 108.800 0.039 0.000 2.386 282 G HA2 -0.077 4.013 3.960 0.215 0.000 0.302 282 G HA3 -0.077 3.921 3.960 0.063 0.000 0.302 282 G C -2.063 172.799 174.900 -0.064 0.000 1.629 282 G CA 0.250 45.395 45.100 0.074 0.000 0.917 282 G HN 0.003 8.108 8.290 -0.308 0.000 0.676 283 G N -0.953 107.869 108.800 0.037 0.000 2.743 283 G HA2 0.124 4.104 3.960 0.033 0.000 0.206 283 G HA3 0.124 4.133 3.960 0.081 0.000 0.206 283 G C 0.163 175.139 174.900 0.126 0.000 1.115 283 G CA -0.036 45.102 45.100 0.064 0.000 0.782 283 G HN 0.463 8.805 8.290 0.087 0.000 0.524 284 K N 2.851 123.317 120.400 0.110 0.000 2.079 284 K HA -0.145 4.251 4.320 0.128 0.000 0.255 284 K C 0.140 176.834 176.600 0.158 0.000 1.114 284 K CA -0.097 56.264 56.287 0.124 0.000 1.056 284 K CB -1.554 31.003 32.500 0.095 0.000 1.176 284 K HN -0.067 8.240 8.250 0.094 0.000 0.353 285 G N 2.094 111.028 108.800 0.224 0.000 3.000 285 G HA2 -0.306 3.841 3.960 0.312 0.000 0.686 285 G HA3 -0.306 3.788 3.960 0.223 0.000 0.686 285 G C -0.320 174.801 174.900 0.368 0.000 1.114 285 G CA -0.553 44.718 45.100 0.286 0.000 0.902 285 G HN -0.241 8.170 8.290 0.230 0.016 0.564 286 F N 5.099 125.130 119.950 0.136 0.000 2.600 286 F HA -0.062 4.547 4.527 0.137 0.000 0.345 286 F C 0.602 176.586 175.800 0.307 0.000 1.271 286 F CA -1.279 56.822 58.000 0.169 0.000 1.138 286 F CB -1.529 37.552 39.000 0.135 0.000 1.449 286 F HN 0.264 8.924 8.300 0.601 0.000 0.645 287 W N 4.675 126.034 121.300 0.098 0.000 0.649 287 W HA -0.451 4.230 4.660 0.036 0.000 0.221 287 W C -1.223 175.347 176.519 0.085 0.000 1.002 287 W CA 2.932 60.320 57.345 0.072 0.000 0.879 287 W CB -1.058 28.448 29.460 0.077 0.000 1.806 287 W HN 0.158 8.502 8.180 0.272 0.000 0.496 288 D N -1.574 118.916 120.400 0.151 0.000 2.592 288 D HA 0.306 4.887 4.640 -0.098 0.000 0.259 288 D C -1.507 174.844 176.300 0.085 0.000 1.144 288 D CA -0.316 53.660 54.000 -0.039 0.000 1.080 288 D CB 1.820 42.496 40.800 -0.207 0.000 1.225 288 D HN -0.112 8.402 8.370 0.326 0.051 0.619 289 N N -1.043 117.679 118.700 0.036 0.000 2.515 289 N HA -0.030 4.797 4.740 0.145 0.000 0.279 289 N C -1.076 174.520 175.510 0.144 0.000 1.164 289 N CA 0.192 53.299 53.050 0.096 0.000 0.982 289 N CB 0.740 39.255 38.487 0.047 0.000 1.170 289 N HN 0.044 8.404 8.380 -0.033 0.000 0.474 290 H N -0.060 119.072 119.070 0.102 0.000 3.156 290 H HA 0.026 4.630 4.556 0.081 0.000 0.319 290 H C -2.197 173.207 175.328 0.126 0.000 1.067 290 H CA 0.284 56.387 56.048 0.091 0.000 1.417 290 H CB 1.118 30.915 29.762 0.058 0.000 2.050 290 H HN 0.149 8.592 8.280 0.273 0.000 0.473 291 H N 2.830 122.064 119.070 0.274 0.000 3.042 291 H HA 0.418 5.022 4.556 0.080 0.000 0.346 291 H C -1.461 173.936 175.328 0.115 0.000 1.294 291 H CA 0.058 56.177 56.048 0.119 0.000 1.141 291 H CB 2.101 31.896 29.762 0.055 0.000 1.872 291 H HN 0.235 8.811 8.280 0.494 0.000 0.541 292 H N -0.159 119.020 119.070 0.181 0.000 2.868 292 H HA 0.094 4.784 4.556 0.224 0.000 0.278 292 H C -1.397 174.081 175.328 0.250 0.000 1.454 292 H CA -0.448 55.717 56.048 0.195 0.000 1.145 292 H CB 1.636 31.472 29.762 0.124 0.000 1.808 292 H HN 0.297 8.654 8.280 0.129 0.000 0.500 293 H N -0.927 118.341 119.070 0.330 0.000 2.505 293 H HA 0.217 4.904 4.556 0.218 0.000 0.351 293 H C 0.404 175.826 175.328 0.157 0.000 1.151 293 H CA -0.299 55.864 56.048 0.192 0.000 1.339 293 H CB 1.081 30.904 29.762 0.103 0.000 1.483 293 H HN 0.005 8.718 8.280 0.722 0.000 0.558 294 H N -0.884 118.178 119.070 -0.013 0.000 2.858 294 H HA 0.286 4.860 4.556 0.029 0.000 0.318 294 H C -1.400 173.917 175.328 -0.018 0.000 1.419 294 H CA -0.682 55.360 56.048 -0.011 0.000 1.373 294 H CB 1.413 31.148 29.762 -0.045 0.000 1.915 294 H HN 0.362 8.604 8.280 -0.063 0.000 0.704 295 H N 0.000 119.015 119.070 -0.092 0.000 2.539 295 H HA 0.000 4.402 4.556 -0.257 0.000 0.296 295 H CA 0.000 55.967 56.048 -0.136 0.000 1.023 295 H CB 0.000 29.732 29.762 -0.049 0.000 1.292 295 H HN 0.000 8.430 8.280 0.250 0.000 0.496