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 1hrf_1_A DATA FIRST_RESID 175 DATA SEQUENCE GTSHLVKcAE KEKTFcVNGG EcFMVKDLSN PSRYLcKcQP GFTGARcTEN DATA SEQUENCE VPMKVQNQEK AEELYQK 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 175 G HA2 0.000 nan 3.960 nan 0.000 0.244 175 G HA3 0.000 4.174 3.960 0.356 0.000 0.244 175 G C 0.000 174.930 174.900 0.050 0.000 0.946 175 G CA 0.000 45.237 45.100 0.228 0.000 0.502 176 T N -1.843 112.683 114.554 -0.046 0.000 3.105 176 T HA 0.299 4.620 4.350 -0.048 0.000 0.253 176 T C -0.443 174.169 174.700 -0.147 0.000 1.047 176 T CA 0.393 62.444 62.100 -0.081 0.000 0.944 176 T CB 1.153 69.980 68.868 -0.068 0.000 1.016 176 T HN 0.029 8.228 8.240 -0.067 0.000 0.544 177 S N -0.395 115.155 115.700 -0.250 0.000 2.906 177 S HA 0.034 4.412 4.470 -0.154 0.000 0.195 177 S C -0.784 173.638 174.600 -0.296 0.000 0.778 177 S CA 1.116 59.168 58.200 -0.246 0.000 0.980 177 S CB 0.583 63.641 63.200 -0.237 0.000 1.469 177 S HN -0.458 7.593 8.310 -0.308 0.074 0.550 178 H N 1.704 120.770 119.070 -0.007 0.000 2.591 178 H HA 0.149 4.709 4.556 0.007 0.000 0.302 178 H C -0.526 174.810 175.328 0.013 0.000 1.163 178 H CA -0.848 55.203 56.048 0.004 0.000 1.049 178 H CB -0.355 29.409 29.762 0.004 0.000 1.543 178 H HN 0.148 8.381 8.280 -0.079 0.000 0.523 179 L N -1.003 120.270 121.223 0.084 0.000 2.425 179 L HA -0.169 4.226 4.340 0.092 0.000 0.225 179 L C 0.510 177.453 176.870 0.122 0.000 1.222 179 L CA 0.523 55.424 54.840 0.103 0.000 0.832 179 L CB 0.368 42.489 42.059 0.103 0.000 1.238 179 L HN -0.611 7.555 8.230 0.025 0.079 0.533 180 V N -2.177 117.816 119.914 0.132 0.000 3.157 180 V HA 0.077 4.240 4.120 0.072 0.000 0.253 180 V C -1.086 175.018 176.094 0.016 0.000 1.637 180 V CA -0.111 62.228 62.300 0.066 0.000 1.058 180 V CB 2.730 34.567 31.823 0.023 0.000 0.917 180 V HN 0.107 8.405 8.190 0.180 0.000 0.417 181 K N -1.337 119.061 120.400 -0.002 0.000 7.206 181 K HA -0.448 3.700 4.320 -0.467 -0.108 0.574 181 K C -1.045 175.395 176.600 -0.267 0.000 2.585 181 K CA 1.279 57.368 56.287 -0.330 0.000 2.031 181 K CB -1.329 30.827 32.500 -0.573 0.000 2.135 181 K HN -0.276 8.048 8.250 0.123 0.000 0.221 182 c N 1.288 119.692 118.600 -0.326 0.000 2.614 182 c HA 0.050 4.567 4.570 -0.087 0.000 0.288 182 c C -0.726 173.292 174.090 -0.121 0.000 2.416 182 c CA -0.445 55.795 56.329 -0.148 0.000 1.848 182 c CB 0.601 43.080 42.510 -0.052 0.000 1.922 182 c HN 0.222 8.057 8.230 -0.472 0.112 0.512 183 A N -1.792 120.992 122.820 -0.059 0.000 2.506 183 A HA 0.084 4.355 4.320 -0.082 0.000 0.305 183 A C -0.127 177.436 177.584 -0.035 0.000 1.166 183 A CA 0.025 52.029 52.037 -0.055 0.000 0.638 183 A CB 0.783 19.764 19.000 -0.032 0.000 1.336 183 A HN -0.652 7.490 8.150 -0.014 0.000 0.493 184 E N -1.180 119.003 120.200 -0.029 0.000 2.401 184 E HA -0.332 4.000 4.350 -0.030 0.000 0.199 184 E C -0.451 176.142 176.600 -0.011 0.000 1.023 184 E CA 2.145 58.532 56.400 -0.021 0.000 0.859 184 E CB -0.149 29.543 29.700 -0.014 0.000 0.780 184 E HN 0.350 8.693 8.360 -0.028 0.000 0.523 185 K N -6.186 114.212 120.400 -0.004 0.000 2.358 185 K HA 0.102 4.422 4.320 0.000 0.000 0.200 185 K C -0.056 176.554 176.600 0.016 0.000 1.030 185 K CA 0.045 56.334 56.287 0.004 0.000 1.097 185 K CB 0.025 32.528 32.500 0.005 0.000 0.862 185 K HN -0.400 7.779 8.250 -0.006 0.067 0.534 186 E N -1.868 118.349 120.200 0.027 0.000 2.801 186 E HA 0.097 4.478 4.350 0.052 0.000 0.212 186 E C -0.710 175.949 176.600 0.098 0.000 0.963 186 E CA -0.249 56.195 56.400 0.074 0.000 1.247 186 E CB 1.755 31.534 29.700 0.131 0.000 1.076 186 E HN 0.087 8.253 8.360 0.013 0.201 0.504 187 K N 1.574 121.997 120.400 0.038 0.000 3.358 187 K HA 0.040 4.388 4.320 0.048 0.000 0.297 187 K C -0.519 176.111 176.600 0.049 0.000 1.064 187 K CA -0.414 55.889 56.287 0.027 0.000 1.144 187 K CB -2.439 30.037 32.500 -0.040 0.000 1.289 187 K HN -0.041 8.217 8.250 0.013 0.000 0.372 188 T N 0.669 115.272 114.554 0.081 0.000 2.639 188 T HA -0.232 4.136 4.350 0.030 0.000 0.261 188 T C 0.971 175.760 174.700 0.148 0.000 1.053 188 T CA 2.902 65.037 62.100 0.060 0.000 1.158 188 T CB -0.354 68.507 68.868 -0.012 0.000 0.863 188 T HN 0.076 8.283 8.240 0.104 0.096 0.413 189 F N 1.754 121.708 119.950 0.007 0.000 2.147 189 F HA -0.225 4.301 4.527 -0.003 0.000 0.301 189 F C 0.160 175.953 175.800 -0.011 0.000 1.084 189 F CA 0.970 58.978 58.000 0.015 0.000 1.268 189 F CB -0.312 38.733 39.000 0.076 0.000 1.009 189 F HN -0.080 8.395 8.300 0.293 0.000 0.486 190 c N -2.194 116.461 118.600 0.092 0.000 2.255 190 c HA 0.043 4.664 4.570 -0.150 -0.142 0.326 190 c C 0.189 174.220 174.090 -0.098 0.000 1.258 190 c CA -0.850 55.418 56.329 -0.102 0.000 1.676 190 c CB -1.182 41.224 42.510 -0.175 0.000 2.314 190 c HN -0.465 7.835 8.230 0.142 0.015 0.509 191 V N 8.242 128.083 119.914 -0.121 0.000 2.244 191 V HA -0.271 3.811 4.120 -0.063 0.000 0.235 191 V C -0.547 175.435 176.094 -0.186 0.000 1.026 191 V CA 2.481 64.709 62.300 -0.120 0.000 0.990 191 V CB 0.895 32.653 31.823 -0.109 0.000 0.640 191 V HN -0.236 7.881 8.190 -0.121 0.000 0.463 192 N N -0.923 117.581 118.700 -0.327 0.000 2.383 192 N HA -0.064 4.570 4.740 -0.178 0.000 0.288 192 N C 1.509 176.766 175.510 -0.422 0.000 1.320 192 N CA 0.724 53.562 53.050 -0.355 0.000 0.941 192 N CB 0.181 38.413 38.487 -0.426 0.000 1.078 192 N HN -0.564 7.585 8.380 -0.385 0.000 0.509 193 G N -0.282 108.322 108.800 -0.326 0.000 3.628 193 G HA2 -0.338 3.603 3.960 -0.032 0.000 0.237 193 G HA3 -0.338 3.768 3.960 0.097 -0.087 0.237 193 G C -0.245 174.544 174.900 -0.186 0.000 0.968 193 G CA 1.328 46.358 45.100 -0.117 0.000 0.734 193 G HN 0.115 8.292 8.290 -0.188 0.000 1.273 194 G N 1.657 110.351 108.800 -0.175 0.000 2.914 194 G HA2 -0.346 3.676 3.960 -0.034 0.000 0.254 194 G HA3 -0.346 3.514 3.960 -0.210 -0.026 0.254 194 G C -1.240 173.607 174.900 -0.088 0.000 1.449 194 G CA -0.271 44.753 45.100 -0.126 0.000 0.925 194 G HN -0.429 7.810 8.290 -0.101 -0.010 0.555 195 E N -1.534 118.614 120.200 -0.088 0.000 2.731 195 E HA 0.164 4.360 4.350 -0.257 0.000 0.248 195 E C -0.843 175.525 176.600 -0.386 0.000 1.084 195 E CA -1.521 54.772 56.400 -0.179 0.000 0.776 195 E CB 1.123 30.873 29.700 0.083 0.000 1.404 195 E HN -0.034 8.282 8.360 -0.066 0.005 0.395 196 c N 2.728 121.054 118.600 -0.457 0.000 2.676 196 c HA -0.140 4.470 4.570 -0.182 -0.149 0.416 196 c C -0.893 172.694 174.090 -0.839 0.000 1.299 196 c CA 0.720 56.812 56.329 -0.395 0.000 2.048 196 c CB -0.377 42.008 42.510 -0.207 0.000 2.713 196 c HN 0.565 8.579 8.230 -0.359 0.000 0.624 197 F N 6.350 126.248 119.950 -0.087 0.000 2.574 197 F HA 0.203 4.642 4.527 -0.147 0.000 0.313 197 F C -2.041 173.631 175.800 -0.213 0.000 1.130 197 F CA -0.563 57.358 58.000 -0.132 0.000 0.936 197 F CB 3.509 42.466 39.000 -0.071 0.000 1.219 197 F HN 0.248 8.530 8.300 0.017 0.028 0.445 198 M N 1.443 120.987 119.600 -0.095 0.000 2.267 198 M HA 0.380 5.030 4.480 -0.109 -0.235 0.289 198 M C -2.589 173.679 176.300 -0.052 0.000 1.043 198 M CA -0.479 54.687 55.300 -0.223 0.000 0.928 198 M CB 3.510 35.645 32.600 -0.776 0.000 1.613 198 M HN 0.115 8.398 8.290 -0.011 0.000 0.450 199 V N 2.735 122.650 119.914 0.003 0.000 3.093 199 V HA 0.175 4.317 4.120 0.038 0.000 0.320 199 V C -0.581 175.532 176.094 0.032 0.000 1.093 199 V CA -1.609 60.708 62.300 0.029 0.000 1.016 199 V CB 3.333 35.176 31.823 0.032 0.000 1.096 199 V HN 0.485 8.683 8.190 0.013 0.000 0.452 200 K N -1.288 119.135 120.400 0.038 0.000 3.174 200 K HA 0.254 4.595 4.320 0.035 0.000 0.207 200 K C -2.079 174.541 176.600 0.033 0.000 1.190 200 K CA -0.512 55.796 56.287 0.034 0.000 1.054 200 K CB -0.112 32.404 32.500 0.027 0.000 1.154 200 K HN 0.488 8.766 8.250 0.047 0.000 0.495 201 D N -0.352 120.068 120.400 0.033 0.000 2.904 201 D HA 0.166 4.822 4.640 0.026 0.000 0.290 201 D C -1.624 174.691 176.300 0.026 0.000 1.180 201 D CA -1.010 53.008 54.000 0.029 0.000 1.065 201 D CB 2.392 43.211 40.800 0.030 0.000 1.386 201 D HN -0.531 7.801 8.370 0.035 0.059 0.599 202 L N -1.964 119.272 121.223 0.022 0.000 0.598 202 L HA -0.278 4.072 4.340 0.016 0.000 0.356 202 L C 0.052 176.933 176.870 0.019 0.000 1.008 202 L CA 1.066 55.917 54.840 0.019 0.000 1.223 202 L CB 0.020 42.092 42.059 0.023 0.000 0.045 202 L HN -0.102 8.140 8.230 0.020 0.000 0.093 203 S N -0.051 115.659 115.700 0.017 0.000 2.489 203 S HA -0.051 4.427 4.470 0.014 0.000 0.228 203 S C -0.853 173.757 174.600 0.017 0.000 0.995 203 S CA 2.223 60.432 58.200 0.015 0.000 0.934 203 S CB -0.112 63.096 63.200 0.012 0.000 0.771 203 S HN 0.400 8.719 8.310 0.016 0.000 0.522 204 N N -1.004 117.709 118.700 0.022 0.000 2.750 204 N HA 0.401 5.155 4.740 0.024 0.000 0.253 204 N C -2.795 172.737 175.510 0.037 0.000 1.408 204 N CA -2.564 50.502 53.050 0.026 0.000 0.780 204 N CB 0.230 38.730 38.487 0.023 0.000 1.191 204 N HN -0.333 8.011 8.380 0.022 0.050 0.511 205 P HA 0.104 4.578 4.420 0.048 -0.025 0.302 205 P C 0.241 177.586 177.300 0.075 0.000 1.301 205 P CA -0.226 62.904 63.100 0.050 0.000 0.745 205 P CB 0.541 32.266 31.700 0.042 0.000 1.331 206 S N -5.013 110.738 115.700 0.085 0.000 3.698 206 S HA -0.378 4.194 4.470 0.113 -0.034 0.338 206 S C -0.829 173.909 174.600 0.230 0.000 1.089 206 S CA 1.596 59.888 58.200 0.153 0.000 0.991 206 S CB -1.939 61.367 63.200 0.177 0.000 0.909 206 S HN 0.515 8.752 8.310 0.062 0.110 0.485 207 R N -1.380 119.210 120.500 0.149 0.000 2.272 207 R HA 0.058 4.518 4.340 0.199 0.000 0.334 207 R C -0.789 175.647 176.300 0.227 0.000 1.117 207 R CA -1.599 54.611 56.100 0.183 0.000 0.966 207 R CB -1.607 28.766 30.300 0.121 0.000 1.049 207 R HN -0.422 7.888 8.270 0.095 0.017 0.477 208 Y N 5.167 125.533 120.300 0.110 0.000 2.411 208 Y HA -0.031 4.773 4.550 0.164 -0.156 0.333 208 Y C -0.267 175.869 175.900 0.394 0.000 1.186 208 Y CA 1.481 59.697 58.100 0.193 0.000 1.381 208 Y CB 0.363 38.914 38.460 0.152 0.000 1.273 208 Y HN -0.037 8.586 8.280 0.572 0.000 0.546 209 L N 3.405 124.870 121.223 0.403 0.000 2.242 209 L HA 0.473 5.093 4.340 0.466 0.000 0.261 209 L C -1.902 174.945 176.870 -0.038 0.000 1.052 209 L CA -1.291 53.724 54.840 0.292 0.000 0.972 209 L CB 4.276 46.464 42.059 0.215 0.000 1.562 209 L HN 0.052 8.404 8.230 0.212 0.006 0.509 210 c N -0.552 117.883 118.600 -0.275 0.000 3.140 210 c HA 0.161 4.606 4.570 -0.208 0.000 0.374 210 c C -1.775 172.192 174.090 -0.204 0.000 1.055 210 c CA -0.968 55.154 56.329 -0.345 0.000 1.315 210 c CB -0.488 41.570 42.510 -0.755 0.000 1.732 210 c HN 0.145 8.258 8.230 -0.195 0.000 0.532 211 K N 6.119 126.480 120.400 -0.064 0.000 2.107 211 K HA 0.130 4.446 4.320 -0.006 0.000 0.251 211 K C -1.598 174.989 176.600 -0.022 0.000 1.012 211 K CA -0.107 56.180 56.287 0.000 0.000 0.920 211 K CB 2.350 34.913 32.500 0.105 0.000 1.033 211 K HN -0.379 7.732 8.250 -0.038 0.117 0.478 212 c N 0.468 119.086 118.600 0.031 0.000 2.362 212 c HA 0.289 4.924 4.570 0.108 0.000 0.309 212 c C 0.362 174.553 174.090 0.169 0.000 1.110 212 c CA -2.113 54.281 56.329 0.109 0.000 1.485 212 c CB -1.779 40.791 42.510 0.099 0.000 1.949 212 c HN 0.336 8.587 8.230 0.034 0.000 0.419 213 Q N 5.341 125.290 119.800 0.249 0.000 2.432 213 Q HA 0.066 4.478 4.340 0.121 0.000 0.264 213 Q C -1.767 174.309 176.000 0.126 0.000 1.035 213 Q CA -1.225 54.694 55.803 0.194 0.000 0.908 213 Q CB 0.092 28.971 28.738 0.236 0.000 1.280 213 Q HN 0.280 8.719 8.270 0.281 0.000 0.455 214 P HA -0.377 4.027 4.420 -0.026 0.000 0.243 214 P C -0.979 176.237 177.300 -0.140 0.000 1.134 214 P CA 1.412 64.493 63.100 -0.031 0.000 1.109 214 P CB -1.421 30.266 31.700 -0.021 0.000 1.140 215 G N 0.024 108.680 108.800 -0.239 0.000 3.658 215 G HA2 -0.118 3.621 3.960 -0.369 0.000 0.220 215 G HA3 -0.118 3.390 3.960 -0.753 0.000 0.220 215 G C -2.312 172.075 174.900 -0.855 0.000 0.917 215 G CA 0.432 45.194 45.100 -0.564 0.000 0.865 215 G HN 0.024 8.233 8.290 -0.135 0.000 0.652 216 F N -1.732 118.215 119.950 -0.005 0.000 2.603 216 F HA 0.879 5.580 4.527 -0.003 -0.176 0.317 216 F C -1.305 174.483 175.800 -0.020 0.000 1.066 216 F CA -1.654 56.340 58.000 -0.010 0.000 0.941 216 F CB 3.911 42.902 39.000 -0.016 0.000 1.291 216 F HN -0.169 8.084 8.300 -0.079 0.000 0.472 217 T N -0.664 113.999 114.554 0.182 0.000 2.647 217 T HA 0.102 4.489 4.350 0.061 0.000 0.302 217 T C -0.454 174.281 174.700 0.058 0.000 1.389 217 T CA -0.852 61.292 62.100 0.073 0.000 1.037 217 T CB 1.705 70.582 68.868 0.014 0.000 1.755 217 T HN -0.227 8.153 8.240 0.233 0.000 0.467 218 G N 1.954 110.768 108.800 0.023 0.000 5.155 218 G HA2 -0.321 3.647 3.960 0.013 0.000 0.239 218 G HA3 -0.321 3.660 3.960 0.035 0.000 0.239 218 G C -1.556 173.354 174.900 0.016 0.000 1.409 218 G CA 0.698 45.811 45.100 0.022 0.000 0.927 218 G HN 0.297 8.589 8.290 0.003 0.000 0.710 219 A N 1.419 124.248 122.820 0.015 0.000 1.508 219 A HA 0.093 4.413 4.320 -0.000 0.000 0.143 219 A C -1.124 176.436 177.584 -0.040 0.000 1.532 219 A CA 0.222 52.260 52.037 0.002 0.000 2.572 219 A CB 0.121 19.138 19.000 0.029 0.000 2.693 219 A HN -0.524 7.591 8.150 0.023 0.048 1.315 220 R N -0.497 119.985 120.500 -0.030 0.000 2.541 220 R HA 0.015 4.222 4.340 -0.221 0.000 0.245 220 R C -0.459 175.771 176.300 -0.117 0.000 1.154 220 R CA -0.377 55.665 56.100 -0.097 0.000 1.179 220 R CB -1.154 29.156 30.300 0.016 0.000 1.189 220 R HN 0.160 8.436 8.270 0.010 0.000 0.526 221 c N -5.800 112.757 118.600 -0.073 0.000 4.354 221 c HA -0.193 4.544 4.570 0.077 -0.121 0.307 221 c C 0.344 174.397 174.090 -0.062 0.000 1.318 221 c CA -0.078 56.217 56.329 -0.058 0.000 2.060 221 c CB -3.048 39.314 42.510 -0.247 0.000 1.283 221 c HN 0.477 8.519 8.230 -0.040 0.164 0.723 222 T N -2.043 112.528 114.554 0.028 0.000 3.069 222 T HA -0.070 4.288 4.350 0.014 0.000 0.252 222 T C -0.433 174.339 174.700 0.121 0.000 1.053 222 T CA 0.911 63.041 62.100 0.050 0.000 0.964 222 T CB 0.442 69.329 68.868 0.032 0.000 1.005 222 T HN -0.143 8.119 8.240 0.037 0.000 0.532 223 E N 3.595 123.891 120.200 0.159 0.000 2.101 223 E HA 0.182 4.603 4.350 0.118 0.000 0.260 223 E C -1.398 175.302 176.600 0.167 0.000 0.897 223 E CA -1.486 54.997 56.400 0.139 0.000 0.744 223 E CB 0.708 30.463 29.700 0.092 0.000 1.140 223 E HN -0.795 7.615 8.360 0.163 0.048 0.419 224 N N 5.559 124.350 118.700 0.151 0.000 2.429 224 N HA -0.225 4.654 4.740 -0.108 -0.205 0.298 224 N C -0.084 175.406 175.510 -0.033 0.000 1.256 224 N CA -0.342 52.713 53.050 0.010 0.000 1.090 224 N CB -0.883 37.609 38.487 0.008 0.000 1.477 224 N HN 0.292 8.765 8.380 0.154 0.000 0.491 225 V N 1.763 121.652 119.914 -0.041 0.000 2.814 225 V HA -0.238 3.913 4.120 0.053 0.000 0.298 225 V C 0.274 176.373 176.094 0.008 0.000 1.195 225 V CA 0.376 62.678 62.300 0.002 0.000 1.323 225 V CB -0.896 30.910 31.823 -0.029 0.000 0.842 225 V HN 0.196 8.345 8.190 -0.046 0.014 0.494 226 P HA 0.023 4.446 4.420 0.004 0.000 0.271 226 P C -1.274 176.051 177.300 0.042 0.000 1.535 226 P CA -0.642 62.479 63.100 0.035 0.000 0.820 226 P CB -1.577 30.142 31.700 0.031 0.000 1.606 227 M N 1.887 121.513 119.600 0.043 0.000 2.327 227 M HA -0.150 4.389 4.480 0.099 0.000 0.353 227 M C -1.216 175.087 176.300 0.007 0.000 1.539 227 M CA 1.522 56.847 55.300 0.043 0.000 1.039 227 M CB -0.139 32.464 32.600 0.005 0.000 1.967 227 M HN -0.158 7.962 8.290 0.019 0.182 0.459 228 K N 5.481 125.888 120.400 0.012 0.000 2.592 228 K HA 0.212 4.527 4.320 -0.008 0.000 0.259 228 K C -2.658 173.940 176.600 -0.004 0.000 0.937 228 K CA -0.710 55.574 56.287 -0.005 0.000 0.874 228 K CB 2.291 34.782 32.500 -0.015 0.000 1.339 228 K HN -0.136 8.133 8.250 0.031 0.000 0.425 229 V N 3.296 123.208 119.914 -0.004 0.000 2.384 229 V HA 0.193 4.311 4.120 -0.004 0.000 0.287 229 V C -0.458 175.631 176.094 -0.008 0.000 1.020 229 V CA -0.797 61.501 62.300 -0.003 0.000 0.850 229 V CB 1.170 32.994 31.823 0.001 0.000 0.987 229 V HN 0.379 8.566 8.190 -0.006 0.000 0.436 230 Q N 6.622 126.416 119.800 -0.010 0.000 2.240 230 Q HA 0.306 4.640 4.340 -0.010 0.000 0.260 230 Q C -0.958 175.036 176.000 -0.009 0.000 1.018 230 Q CA -1.238 54.559 55.803 -0.011 0.000 0.898 230 Q CB 2.808 31.538 28.738 -0.015 0.000 1.301 230 Q HN 0.244 8.507 8.270 -0.012 0.000 0.469 231 N N -0.130 118.565 118.700 -0.008 0.000 2.003 231 N HA -0.295 4.441 4.740 -0.006 0.000 0.178 231 N C -0.133 175.373 175.510 -0.007 0.000 1.118 231 N CA 1.656 54.702 53.050 -0.007 0.000 0.942 231 N CB 0.013 38.496 38.487 -0.007 0.000 1.015 231 N HN 0.223 8.598 8.380 -0.009 0.000 0.435 232 Q N 0.266 120.061 119.800 -0.007 0.000 2.230 232 Q HA -0.012 4.324 4.340 -0.007 0.000 0.253 232 Q C -0.839 175.155 176.000 -0.010 0.000 0.919 232 Q CA 0.448 56.247 55.803 -0.008 0.000 0.908 232 Q CB 0.829 29.564 28.738 -0.007 0.000 1.245 232 Q HN 0.057 8.322 8.270 -0.007 0.000 0.437 233 E N 1.771 121.964 120.200 -0.011 0.000 1.081 233 E HA 0.035 4.377 4.350 -0.013 0.000 0.146 233 E C -1.898 174.693 176.600 -0.014 0.000 2.229 233 E CA 0.053 56.445 56.400 -0.014 0.000 1.315 233 E CB 0.651 30.340 29.700 -0.018 0.000 1.227 233 E HN 0.319 8.674 8.360 -0.009 0.000 0.796 234 K N -1.903 118.486 120.400 -0.018 0.000 2.191 234 K HA 0.034 4.346 4.320 -0.014 0.000 0.154 234 K C -2.156 174.430 176.600 -0.025 0.000 1.928 234 K CA 0.630 56.906 56.287 -0.017 0.000 1.002 234 K CB 1.471 33.963 32.500 -0.014 0.000 1.876 234 K HN 0.179 8.416 8.250 -0.022 0.000 0.477 235 A N -0.855 121.945 122.820 -0.033 0.000 3.399 235 A HA 0.333 4.620 4.320 -0.055 0.000 0.262 235 A C -1.174 176.371 177.584 -0.065 0.000 1.145 235 A CA 0.858 52.865 52.037 -0.050 0.000 0.916 235 A CB -0.445 18.529 19.000 -0.044 0.000 1.360 235 A HN -0.398 7.734 8.150 -0.031 0.000 0.628 236 E N -1.015 119.144 120.200 -0.069 0.000 2.058 236 E HA -0.090 4.199 4.350 -0.100 0.000 0.189 236 E C -0.940 175.619 176.600 -0.068 0.000 0.942 236 E CA 0.793 57.147 56.400 -0.075 0.000 1.323 236 E CB 0.644 30.314 29.700 -0.050 0.000 3.151 236 E HN 0.008 8.333 8.360 -0.059 0.000 0.878 237 E N -1.159 119.013 120.200 -0.048 0.000 3.976 237 E HA -0.097 4.362 4.350 -0.016 -0.118 0.377 237 E C 0.036 176.631 176.600 -0.009 0.000 1.526 237 E CA 0.150 56.538 56.400 -0.021 0.000 2.100 237 E CB 0.573 30.270 29.700 -0.005 0.000 1.275 237 E HN -0.325 8.009 8.360 -0.044 0.000 0.764 238 L N 0.818 122.068 121.223 0.044 0.000 2.462 238 L HA -0.019 4.434 4.340 0.189 0.000 0.283 238 L C -0.650 176.354 176.870 0.222 0.000 1.166 238 L CA 0.299 55.225 54.840 0.143 0.000 0.964 238 L CB -0.734 41.392 42.059 0.111 0.000 1.294 238 L HN 0.108 8.360 8.230 0.035 0.000 0.449 239 Y N 4.922 125.217 120.300 -0.008 0.000 2.618 239 Y HA -0.534 4.013 4.550 -0.005 0.000 0.111 239 Y C 0.223 176.121 175.900 -0.004 0.000 1.744 239 Y CA 1.184 59.281 58.100 -0.005 0.000 1.325 239 Y CB -1.830 36.628 38.460 -0.004 0.000 1.964 239 Y HN -0.039 8.226 8.280 -0.025 0.000 0.274 240 Q N -2.888 116.949 119.800 0.062 0.000 2.225 240 Q HA -0.576 3.773 4.340 0.015 0.000 0.343 240 Q C -0.579 175.448 176.000 0.045 0.000 2.170 240 Q CA 2.191 58.021 55.803 0.044 0.000 0.755 240 Q CB -0.556 28.217 28.738 0.058 0.000 1.226 240 Q HN 0.367 8.629 8.270 -0.013 0.000 0.797 241 K N 0.000 120.436 120.400 0.059 0.000 2.780 241 K HA 0.000 4.341 4.320 0.035 0.000 0.191 241 K CA 0.000 56.312 56.287 0.042 0.000 0.838 241 K CB 0.000 32.517 32.500 0.029 0.000 1.064 241 K HN 0.000 8.291 8.250 0.075 0.004 0.543