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 2ca1_1_A DATA FIRST_RESID 216 DATA SEQUENCE HMKADEMAHR RYCKRTIPPN YRVDQVFGPR TKGKEGNFGD DKMNEEGIKD DATA SEQUENCE GRVTAMLNLV PSSHACLFGS RVTPKLQLDG LHLRFEFTTV VPCDDPQFDN DATA SEQUENCE YVKICDQCVD G 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 216 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 216 H C 0.000 175.313 175.328 -0.026 0.000 0.993 216 H CA 0.000 56.034 56.048 -0.023 0.000 1.023 216 H CB 0.000 29.752 29.762 -0.017 0.000 1.292 217 M N 1.650 121.305 119.600 0.092 0.000 2.365 217 M HA 0.334 4.817 4.480 0.005 0.000 0.288 217 M C -1.503 174.805 176.300 0.014 0.000 1.152 217 M CA -0.608 54.710 55.300 0.031 0.000 0.948 217 M CB 2.172 34.767 32.600 -0.009 0.000 1.729 217 M HN 0.298 8.588 8.290 -0.000 0.000 0.487 218 K N 2.066 122.472 120.400 0.008 0.000 2.518 218 K HA 0.187 4.510 4.320 0.005 0.000 0.276 218 K C 0.634 177.219 176.600 -0.025 0.000 0.974 218 K CA 0.919 57.208 56.287 0.003 0.000 0.986 218 K CB 1.023 33.530 32.500 0.012 0.000 0.901 218 K HN 0.906 9.156 8.250 -0.000 0.000 0.497 219 A N 3.673 126.476 122.820 -0.029 0.000 1.968 219 A HA -0.128 4.195 4.320 0.005 0.000 0.217 219 A C 1.433 178.954 177.584 -0.104 0.000 1.169 219 A CA 1.431 53.405 52.037 -0.105 0.000 0.638 219 A CB -0.023 18.944 19.000 -0.056 0.000 0.812 219 A HN 0.749 8.899 8.150 -0.000 0.000 0.446 220 D N -0.802 119.621 120.400 0.038 0.000 2.194 220 D HA -0.097 4.545 4.640 0.005 0.000 0.204 220 D C 1.788 178.173 176.300 0.141 0.000 0.964 220 D CA 1.194 55.295 54.000 0.168 0.000 0.846 220 D CB -0.133 40.791 40.800 0.206 0.000 0.962 220 D HN 0.769 9.139 8.370 -0.000 0.000 0.490 221 E N 0.098 120.329 120.200 0.051 0.000 2.435 221 E HA -0.045 4.308 4.350 0.005 0.000 0.195 221 E C 1.890 178.474 176.600 -0.028 0.000 1.029 221 E CA 0.077 56.497 56.400 0.032 0.000 0.865 221 E CB 0.105 29.816 29.700 0.018 0.000 0.833 221 E HN 0.135 8.495 8.360 -0.000 0.000 0.510 222 M N -0.389 119.158 119.600 -0.088 0.000 2.394 222 M HA 0.107 4.590 4.480 0.005 0.000 0.266 222 M C 1.595 177.750 176.300 -0.242 0.000 1.098 222 M CA 1.198 56.405 55.300 -0.155 0.000 1.149 222 M CB 0.402 32.887 32.600 -0.192 0.000 1.369 222 M HN 0.194 8.484 8.290 -0.000 0.000 0.450 223 A N -2.048 120.585 122.820 -0.310 0.000 2.431 223 A HA 0.154 4.477 4.320 0.005 0.000 0.239 223 A C 0.659 177.895 177.584 -0.581 0.000 1.230 223 A CA -0.083 51.668 52.037 -0.476 0.000 0.928 223 A CB -0.163 18.531 19.000 -0.510 0.000 1.006 223 A HN 0.576 8.726 8.150 -0.000 0.000 0.520 224 H N -0.016 119.002 119.070 -0.087 0.000 3.230 224 H HA 0.127 4.685 4.556 0.005 0.000 0.259 224 H C 0.733 176.047 175.328 -0.024 0.000 1.195 224 H CA -0.049 55.976 56.048 -0.038 0.000 1.112 224 H CB 0.350 30.106 29.762 -0.009 0.000 1.638 224 H HN 0.676 8.956 8.280 -0.000 0.000 0.624 225 R N 0.637 121.155 120.500 0.030 0.000 2.611 225 R HA 0.300 4.642 4.340 0.005 0.000 0.243 225 R C 0.491 176.814 176.300 0.038 0.000 1.260 225 R CA -0.804 55.312 56.100 0.027 0.000 1.095 225 R CB 0.903 31.199 30.300 -0.007 0.000 1.259 225 R HN -0.098 8.172 8.270 -0.000 0.000 0.575 226 R N 0.965 121.489 120.500 0.040 0.000 2.549 226 R HA -0.165 4.178 4.340 0.005 0.000 0.336 226 R C 0.543 176.896 176.300 0.089 0.000 0.891 226 R CA 0.350 56.492 56.100 0.070 0.000 1.102 226 R CB -0.118 30.213 30.300 0.052 0.000 0.899 226 R HN 0.710 8.980 8.270 -0.000 0.000 0.407 227 Y N 4.033 124.340 120.300 0.012 0.000 2.062 227 Y HA -0.474 4.079 4.550 0.004 0.000 0.273 227 Y C 2.446 178.400 175.900 0.090 0.000 1.206 227 Y CA 2.478 60.596 58.100 0.029 0.000 1.125 227 Y CB -0.253 38.232 38.460 0.042 0.000 0.951 227 Y HN 0.859 9.139 8.280 -0.000 0.000 0.501 228 C N -0.221 119.180 119.300 0.167 0.000 2.432 228 C HA -0.008 4.455 4.460 0.005 0.000 0.282 228 C C 2.025 177.011 174.990 -0.007 0.000 1.388 228 C CA 0.759 59.823 59.018 0.077 0.000 1.777 228 C CB -0.730 27.067 27.740 0.095 0.000 1.882 228 C HN 0.366 8.596 8.230 -0.000 0.000 0.520 229 K N 0.762 121.157 120.400 -0.008 0.000 2.358 229 K HA 0.215 4.538 4.320 0.005 0.000 0.197 229 K C 0.784 177.361 176.600 -0.039 0.000 1.025 229 K CA 0.016 56.286 56.287 -0.029 0.000 1.104 229 K CB -0.147 32.340 32.500 -0.021 0.000 0.855 229 K HN 0.649 8.899 8.250 -0.000 0.000 0.531 230 R N 1.311 121.770 120.500 -0.067 0.000 2.811 230 R HA 0.065 4.408 4.340 0.005 0.000 0.265 230 R C 0.602 176.914 176.300 0.021 0.000 1.026 230 R CA 0.709 56.724 56.100 -0.142 0.000 1.142 230 R CB 0.203 30.232 30.300 -0.451 0.000 1.027 230 R HN 0.110 8.380 8.270 -0.000 0.000 0.465 231 T N -1.738 112.775 114.554 -0.067 0.000 2.868 231 T HA 0.506 4.859 4.350 0.005 0.000 0.306 231 T C -0.199 174.455 174.700 -0.075 0.000 1.224 231 T CA -0.950 61.164 62.100 0.023 0.000 1.012 231 T CB 1.084 69.930 68.868 -0.036 0.000 1.221 231 T HN 0.369 8.609 8.240 -0.000 0.000 0.499 232 I N 2.390 122.969 120.570 0.016 0.000 2.342 232 I HA 0.397 4.569 4.170 0.005 0.000 0.291 232 I C -2.274 173.776 176.117 -0.112 0.000 1.010 232 I CA -2.288 58.987 61.300 -0.042 0.000 1.308 232 I CB 1.192 39.260 38.000 0.113 0.000 1.400 232 I HN 0.457 8.667 8.210 -0.000 0.000 0.488 233 P HA 0.318 4.738 4.420 -0.000 0.000 0.276 233 P C -2.569 174.720 177.300 -0.018 0.000 1.252 233 P CA -1.533 61.443 63.100 -0.207 0.000 0.802 233 P CB -0.018 31.418 31.700 -0.441 0.000 1.035 234 P HA 0.081 4.501 4.420 -0.000 0.000 0.268 234 P C -0.503 176.868 177.300 0.118 0.000 1.204 234 P CA 0.568 63.702 63.100 0.056 0.000 0.768 234 P CB -0.076 31.647 31.700 0.037 0.000 0.842 235 N N 1.223 119.996 118.700 0.122 0.000 2.688 235 N HA -0.218 4.525 4.740 0.005 0.000 0.261 235 N C -1.733 173.921 175.510 0.241 0.000 1.116 235 N CA 0.822 53.950 53.050 0.131 0.000 0.689 235 N CB -1.748 36.800 38.487 0.102 0.000 0.882 235 N HN 0.373 8.753 8.380 -0.000 0.000 0.554 236 Y N -0.121 120.183 120.300 0.006 0.000 2.424 236 Y HA 0.355 4.908 4.550 0.004 0.000 0.323 236 Y C -0.060 175.846 175.900 0.011 0.000 1.174 236 Y CA -0.865 57.235 58.100 -0.000 0.000 1.060 236 Y CB 1.139 39.590 38.460 -0.015 0.000 1.314 236 Y HN 0.110 8.390 8.280 -0.000 0.000 0.439 237 R N 2.502 123.027 120.500 0.042 0.000 2.539 237 R HA 0.299 4.642 4.340 0.005 0.000 0.275 237 R C 0.698 177.073 176.300 0.126 0.000 1.077 237 R CA -0.248 55.889 56.100 0.062 0.000 1.097 237 R CB 1.122 31.423 30.300 0.002 0.000 1.018 237 R HN 0.611 8.881 8.270 -0.000 0.000 0.483 238 V N 2.255 122.251 119.914 0.137 0.000 2.287 238 V HA -0.304 3.819 4.120 0.005 0.000 0.248 238 V C 1.673 177.880 176.094 0.188 0.000 1.053 238 V CA 2.406 64.826 62.300 0.200 0.000 1.027 238 V CB -0.653 31.278 31.823 0.179 0.000 0.646 238 V HN 0.867 9.057 8.190 -0.000 0.000 0.447 239 D N -0.180 120.295 120.400 0.124 0.000 2.263 239 D HA -0.249 4.394 4.640 0.005 0.000 0.208 239 D C 1.866 178.206 176.300 0.067 0.000 0.971 239 D CA 0.986 55.047 54.000 0.102 0.000 0.867 239 D CB -0.571 40.270 40.800 0.068 0.000 0.929 239 D HN 0.485 8.855 8.370 -0.000 0.000 0.492 240 Q N -0.553 119.274 119.800 0.045 0.000 2.466 240 Q HA 0.134 4.477 4.340 0.005 0.000 0.210 240 Q C 0.787 176.781 176.000 -0.009 0.000 0.961 240 Q CA 0.147 55.957 55.803 0.011 0.000 0.953 240 Q CB 0.517 29.213 28.738 -0.069 0.000 1.011 240 Q HN 0.284 8.554 8.270 -0.000 0.000 0.516 241 V N -2.497 117.369 119.914 -0.081 0.000 3.177 241 V HA 0.067 4.190 4.120 0.005 0.000 0.220 241 V C 0.232 175.947 176.094 -0.631 0.000 1.395 241 V CA 0.281 62.326 62.300 -0.425 0.000 1.317 241 V CB 0.323 31.798 31.823 -0.580 0.000 1.148 241 V HN 0.154 8.344 8.190 -0.000 0.000 0.499 242 F N 1.433 121.404 119.950 0.034 0.000 2.735 242 F HA 0.693 5.223 4.527 0.005 0.000 0.304 242 F C 1.236 177.137 175.800 0.167 0.000 1.119 242 F CA 0.196 58.253 58.000 0.094 0.000 1.280 242 F CB 0.675 39.679 39.000 0.007 0.000 0.994 242 F HN 0.289 8.589 8.300 -0.000 0.000 0.520 243 G N 1.786 110.719 108.800 0.223 0.000 2.828 243 G HA2 -0.188 3.775 3.960 0.005 0.000 0.463 243 G HA3 -0.188 3.775 3.960 0.005 0.000 0.463 243 G C -2.879 172.110 174.900 0.147 0.000 1.394 243 G CA -1.229 43.972 45.100 0.169 0.000 0.862 243 G HN 0.044 8.334 8.290 -0.000 0.000 0.540 244 P HA 0.297 4.717 4.420 -0.000 0.000 0.274 244 P C -0.293 177.059 177.300 0.086 0.000 1.231 244 P CA -0.325 62.824 63.100 0.082 0.000 0.790 244 P CB 0.642 32.377 31.700 0.058 0.000 0.951 245 R N 1.378 121.919 120.500 0.069 0.000 2.442 245 R HA 0.252 4.595 4.340 0.005 0.000 0.291 245 R C 1.131 177.458 176.300 0.045 0.000 1.069 245 R CA 0.224 56.360 56.100 0.059 0.000 1.022 245 R CB -0.372 29.947 30.300 0.031 0.000 0.976 245 R HN 0.623 8.893 8.270 -0.000 0.000 0.443 246 T N -0.570 114.015 114.554 0.051 0.000 2.780 246 T HA 0.577 4.930 4.350 0.005 0.000 0.263 246 T C -0.273 174.445 174.700 0.030 0.000 0.993 246 T CA -0.762 61.362 62.100 0.041 0.000 1.010 246 T CB 1.592 70.490 68.868 0.050 0.000 1.642 246 T HN 0.378 8.618 8.240 -0.000 0.000 0.587 247 K N -0.577 119.840 120.400 0.029 0.000 2.513 247 K HA 0.532 4.854 4.320 0.005 0.000 0.251 247 K C 0.473 177.090 176.600 0.029 0.000 0.939 247 K CA -0.439 55.862 56.287 0.024 0.000 0.793 247 K CB 1.690 34.199 32.500 0.014 0.000 1.241 247 K HN 1.081 9.331 8.250 -0.000 0.000 0.431 248 G N 0.540 109.359 108.800 0.032 0.000 2.205 248 G HA2 -0.373 3.590 3.960 0.005 0.000 0.269 248 G HA3 -0.373 3.590 3.960 0.005 0.000 0.269 248 G C 0.129 175.053 174.900 0.039 0.000 0.977 248 G CA 1.426 46.546 45.100 0.033 0.000 0.652 248 G HN 0.723 9.013 8.290 -0.000 0.000 0.539 249 K N -0.166 120.262 120.400 0.045 0.000 2.349 249 K HA 0.836 5.158 4.320 0.005 0.000 0.243 249 K C 0.189 176.828 176.600 0.065 0.000 1.058 249 K CA -0.060 56.258 56.287 0.051 0.000 0.871 249 K CB 0.619 33.147 32.500 0.046 0.000 1.337 249 K HN 0.488 8.738 8.250 -0.000 0.000 0.469 250 E N -0.093 120.150 120.200 0.072 0.000 2.413 250 E HA 0.386 4.739 4.350 0.005 0.000 0.263 250 E C 0.701 177.363 176.600 0.104 0.000 1.015 250 E CA 1.034 57.488 56.400 0.090 0.000 0.916 250 E CB 0.626 30.385 29.700 0.099 0.000 0.947 250 E HN 1.133 9.493 8.360 -0.000 0.000 0.440 251 G N 2.752 111.620 108.800 0.114 0.000 2.149 251 G HA2 -0.284 3.679 3.960 0.005 0.000 0.235 251 G HA3 -0.284 3.679 3.960 0.005 0.000 0.235 251 G C 0.495 175.464 174.900 0.114 0.000 1.018 251 G CA 0.346 45.523 45.100 0.128 0.000 0.728 251 G HN 0.688 8.978 8.290 -0.000 0.000 0.508 252 N N -0.309 118.458 118.700 0.111 0.000 2.398 252 N HA 0.127 4.870 4.740 0.005 0.000 0.188 252 N C 0.530 176.096 175.510 0.093 0.000 1.122 252 N CA -0.257 52.846 53.050 0.088 0.000 0.866 252 N CB 0.139 38.672 38.487 0.077 0.000 0.970 252 N HN 0.419 8.799 8.380 -0.000 0.000 0.462 253 F N 1.864 121.813 119.950 -0.001 0.000 2.420 253 F HA 0.509 5.038 4.527 0.003 0.000 0.352 253 F C 0.766 176.563 175.800 -0.006 0.000 1.108 253 F CA 0.617 58.611 58.000 -0.011 0.000 1.162 253 F CB 0.597 39.577 39.000 -0.033 0.000 1.118 253 F HN 0.314 8.614 8.300 -0.000 0.000 0.510 254 G N 4.557 112.965 108.800 -0.654 0.000 2.885 254 G HA2 0.084 4.047 3.960 0.005 0.000 0.685 254 G HA3 0.084 4.047 3.960 0.005 0.000 0.685 254 G C -1.431 173.347 174.900 -0.204 0.000 1.216 254 G CA -0.613 44.263 45.100 -0.375 0.000 0.790 254 G HN 0.919 9.209 8.290 -0.000 0.000 0.631 255 D N 0.425 120.722 120.400 -0.172 0.000 2.453 255 D HA 0.488 5.131 4.640 0.005 0.000 0.282 255 D C 0.964 177.235 176.300 -0.050 0.000 1.222 255 D CA 0.144 54.084 54.000 -0.100 0.000 1.079 255 D CB 0.611 41.356 40.800 -0.092 0.000 1.128 255 D HN 0.189 8.559 8.370 -0.000 0.000 0.568 256 D N -0.941 119.439 120.400 -0.033 0.000 2.103 256 D HA -0.148 4.495 4.640 0.005 0.000 0.199 256 D C 1.720 178.016 176.300 -0.006 0.000 0.978 256 D CA 1.049 55.041 54.000 -0.014 0.000 0.829 256 D CB -0.170 40.623 40.800 -0.012 0.000 0.981 256 D HN 0.477 8.847 8.370 -0.000 0.000 0.464 257 K N 0.689 121.083 120.400 -0.010 0.000 2.001 257 K HA -0.192 4.130 4.320 0.005 0.000 0.214 257 K C 2.237 178.842 176.600 0.008 0.000 1.050 257 K CA 1.318 57.604 56.287 -0.002 0.000 0.934 257 K CB -0.273 32.224 32.500 -0.006 0.000 0.718 257 K HN 0.030 8.280 8.250 -0.000 0.000 0.443 258 M N 1.298 120.900 119.600 0.004 0.000 2.082 258 M HA -0.245 4.238 4.480 0.005 0.000 0.258 258 M C 2.076 178.401 176.300 0.043 0.000 1.069 258 M CA 2.050 57.365 55.300 0.026 0.000 1.102 258 M CB -0.400 32.209 32.600 0.015 0.000 1.336 258 M HN 0.285 8.575 8.290 -0.000 0.000 0.404 259 N N 0.051 118.770 118.700 0.033 0.000 2.244 259 N HA -0.192 4.551 4.740 0.005 0.000 0.183 259 N C 1.322 176.859 175.510 0.046 0.000 1.016 259 N CA 1.756 54.836 53.050 0.051 0.000 0.866 259 N CB -0.087 38.426 38.487 0.042 0.000 0.980 259 N HN 0.539 8.919 8.380 -0.000 0.000 0.430 260 E N 0.256 120.473 120.200 0.029 0.000 2.112 260 E HA -0.033 4.319 4.350 0.005 0.000 0.190 260 E C 1.577 178.194 176.600 0.030 0.000 0.979 260 E CA 0.857 57.270 56.400 0.023 0.000 0.814 260 E CB 0.116 29.823 29.700 0.012 0.000 0.762 260 E HN 0.467 8.827 8.360 -0.000 0.000 0.460 261 E N -0.203 120.017 120.200 0.034 0.000 2.299 261 E HA 0.062 4.414 4.350 0.005 0.000 0.193 261 E C 1.141 177.774 176.600 0.055 0.000 0.998 261 E CA 0.214 56.637 56.400 0.038 0.000 0.851 261 E CB 0.273 29.992 29.700 0.031 0.000 0.795 261 E HN 0.263 8.623 8.360 -0.000 0.000 0.492 262 G N 2.193 111.034 108.800 0.068 0.000 2.596 262 G HA2 -0.394 3.568 3.960 0.005 0.000 0.295 262 G HA3 -0.394 3.568 3.960 0.005 0.000 0.295 262 G C 0.947 175.889 174.900 0.070 0.000 1.240 262 G CA 0.429 45.580 45.100 0.085 0.000 0.985 262 G HN 0.394 8.684 8.290 -0.000 0.000 0.555 263 I N -0.974 119.634 120.570 0.064 0.000 2.756 263 I HA 0.133 4.306 4.170 0.005 0.000 0.262 263 I C 2.196 178.336 176.117 0.039 0.000 1.225 263 I CA 2.192 63.519 61.300 0.045 0.000 1.472 263 I CB -0.347 37.672 38.000 0.032 0.000 1.094 263 I HN 0.399 8.609 8.210 -0.000 0.000 0.454 264 K N 0.925 121.350 120.400 0.042 0.000 2.365 264 K HA -0.072 4.250 4.320 0.005 0.000 0.199 264 K C 0.552 177.171 176.600 0.031 0.000 1.045 264 K CA 0.491 56.798 56.287 0.034 0.000 0.962 264 K CB -0.250 32.271 32.500 0.034 0.000 0.759 264 K HN 0.391 8.641 8.250 -0.000 0.000 0.469 265 D N 0.229 120.652 120.400 0.037 0.000 2.339 265 D HA 0.010 4.653 4.640 0.005 0.000 0.256 265 D C 0.948 177.271 176.300 0.038 0.000 1.214 265 D CA 0.013 54.034 54.000 0.036 0.000 0.877 265 D CB 1.370 42.196 40.800 0.043 0.000 1.111 265 D HN 0.188 8.558 8.370 -0.000 0.000 0.478 266 G N 4.104 112.922 108.800 0.030 0.000 2.498 266 G HA2 -0.239 3.724 3.960 0.005 0.000 0.219 266 G HA3 -0.239 3.724 3.960 0.005 0.000 0.219 266 G C 1.509 176.433 174.900 0.041 0.000 1.119 266 G CA 0.234 45.352 45.100 0.029 0.000 0.766 266 G HN 0.517 8.807 8.290 -0.000 0.000 0.552 267 R N -0.364 120.167 120.500 0.052 0.000 2.148 267 R HA 0.041 4.384 4.340 0.005 0.000 0.223 267 R C 2.473 178.840 176.300 0.112 0.000 1.088 267 R CA 0.658 56.805 56.100 0.079 0.000 0.985 267 R CB -0.235 30.111 30.300 0.076 0.000 0.880 267 R HN 0.308 8.578 8.270 -0.000 0.000 0.451 268 V N 0.474 120.445 119.914 0.095 0.000 2.427 268 V HA -0.214 3.909 4.120 0.005 0.000 0.248 268 V C 2.006 178.129 176.094 0.049 0.000 1.051 268 V CA 2.079 64.431 62.300 0.086 0.000 1.048 268 V CB -0.445 31.419 31.823 0.068 0.000 0.666 268 V HN 0.364 8.554 8.190 -0.000 0.000 0.456 269 T N 0.297 114.878 114.554 0.045 0.000 2.867 269 T HA -0.098 4.255 4.350 0.005 0.000 0.268 269 T C 2.044 176.780 174.700 0.059 0.000 1.057 269 T CA 1.440 63.560 62.100 0.033 0.000 1.136 269 T CB -0.310 68.574 68.868 0.027 0.000 0.874 269 T HN 0.566 8.806 8.240 -0.000 0.000 0.466 270 A N 2.022 124.899 122.820 0.096 0.000 1.855 270 A HA -0.030 4.292 4.320 0.005 0.000 0.215 270 A C 2.283 180.012 177.584 0.242 0.000 1.191 270 A CA 1.288 53.439 52.037 0.189 0.000 0.613 270 A CB -0.580 18.522 19.000 0.169 0.000 0.829 270 A HN 0.275 8.425 8.150 -0.000 0.000 0.442 271 M N -0.232 119.457 119.600 0.148 0.000 2.202 271 M HA -0.056 4.427 4.480 0.005 0.000 0.262 271 M C 2.016 178.251 176.300 -0.108 0.000 1.063 271 M CA 1.122 56.425 55.300 0.005 0.000 1.097 271 M CB -1.406 31.183 32.600 -0.018 0.000 1.382 271 M HN 0.379 8.669 8.290 -0.000 0.000 0.413 272 L N -0.187 120.994 121.223 -0.070 0.000 2.275 272 L HA -0.189 4.154 4.340 0.005 0.000 0.215 272 L C 1.987 178.798 176.870 -0.098 0.000 1.119 272 L CA 0.521 55.297 54.840 -0.107 0.000 0.790 272 L CB -0.708 41.303 42.059 -0.079 0.000 0.919 272 L HN 0.366 8.596 8.230 -0.000 0.000 0.443 273 N N 0.110 118.781 118.700 -0.049 0.000 2.453 273 N HA -0.078 4.665 4.740 0.005 0.000 0.183 273 N C 1.629 177.072 175.510 -0.111 0.000 1.041 273 N CA 1.036 54.064 53.050 -0.036 0.000 0.900 273 N CB 0.166 38.697 38.487 0.073 0.000 0.961 273 N HN 0.420 8.800 8.380 -0.000 0.000 0.443 274 L N 0.254 121.362 121.223 -0.192 0.000 2.554 274 L HA 0.171 4.513 4.340 0.005 0.000 0.225 274 L C 0.355 177.124 176.870 -0.170 0.000 1.104 274 L CA -0.001 54.705 54.840 -0.223 0.000 0.866 274 L CB 0.356 42.202 42.059 -0.356 0.000 1.047 274 L HN -0.195 8.035 8.230 -0.000 0.000 0.468 275 V N 2.826 122.619 119.914 -0.201 0.000 2.555 275 V HA 0.128 4.251 4.120 0.005 0.000 0.286 275 V C -1.549 174.359 176.094 -0.310 0.000 1.044 275 V CA -1.171 60.983 62.300 -0.244 0.000 1.026 275 V CB 0.708 32.381 31.823 -0.249 0.000 0.981 275 V HN 0.099 8.289 8.190 -0.000 0.000 0.480 276 P HA 0.178 4.598 4.420 -0.000 0.000 0.272 276 P C -0.193 176.827 177.300 -0.467 0.000 1.223 276 P CA -0.219 62.433 63.100 -0.747 0.000 0.784 276 P CB 0.922 31.583 31.700 -1.731 0.000 0.923 277 S N 0.828 116.316 115.700 -0.354 0.000 2.661 277 S HA 0.137 4.609 4.470 0.005 0.000 0.265 277 S C 1.531 175.989 174.600 -0.237 0.000 1.225 277 S CA -0.290 57.757 58.200 -0.254 0.000 0.986 277 S CB -0.262 62.813 63.200 -0.209 0.000 1.008 277 S HN 0.442 8.752 8.310 -0.000 0.000 0.565 278 S N 0.446 116.043 115.700 -0.173 0.000 2.359 278 S HA -0.151 4.322 4.470 0.005 0.000 0.224 278 S C 1.676 176.323 174.600 0.077 0.000 1.035 278 S CA 1.605 59.755 58.200 -0.083 0.000 1.018 278 S CB -0.910 62.284 63.200 -0.010 0.000 0.876 278 S HN 0.788 9.098 8.310 -0.000 0.000 0.448 279 H N 0.715 119.788 119.070 0.005 0.000 2.395 279 H HA 0.128 4.687 4.556 0.004 0.000 0.299 279 H C 2.526 177.963 175.328 0.182 0.000 1.070 279 H CA 0.588 56.749 56.048 0.187 0.000 1.356 279 H CB -0.109 29.778 29.762 0.209 0.000 1.401 279 H HN 0.442 8.722 8.280 -0.000 0.000 0.524 280 A N 0.652 123.561 122.820 0.148 0.000 1.858 280 A HA -0.206 4.117 4.320 0.005 0.000 0.216 280 A C 2.544 180.141 177.584 0.022 0.000 1.190 280 A CA 1.403 53.487 52.037 0.077 0.000 0.617 280 A CB -1.305 17.594 19.000 -0.168 0.000 0.827 280 A HN 0.585 8.735 8.150 -0.000 0.000 0.443 281 C N -0.854 118.319 119.300 -0.210 0.000 2.413 281 C HA -0.066 4.397 4.460 0.005 0.000 0.276 281 C C 2.539 177.539 174.990 0.016 0.000 1.248 281 C CA 1.248 60.147 59.018 -0.198 0.000 1.742 281 C CB -1.395 26.106 27.740 -0.399 0.000 2.017 281 C HN 0.616 8.846 8.230 -0.000 0.000 0.481 282 L N -0.824 120.359 121.223 -0.066 0.000 2.007 282 L HA -0.002 4.341 4.340 0.005 0.000 0.205 282 L C 2.118 178.813 176.870 -0.291 0.000 1.073 282 L CA 1.984 56.710 54.840 -0.190 0.000 0.744 282 L CB -0.481 41.254 42.059 -0.541 0.000 0.898 282 L HN 0.326 8.556 8.230 -0.000 0.000 0.435 283 F N -1.592 118.446 119.950 0.147 0.000 2.776 283 F HA 0.150 4.680 4.527 0.005 0.000 0.300 283 F C 2.071 177.963 175.800 0.153 0.000 1.116 283 F CA 0.494 58.569 58.000 0.125 0.000 1.375 283 F CB -0.139 38.908 39.000 0.079 0.000 1.109 283 F HN 0.025 8.325 8.300 -0.000 0.000 0.585 284 G N -0.669 108.345 108.800 0.357 0.000 2.762 284 G HA2 0.044 4.007 3.960 0.005 0.000 0.209 284 G HA3 0.044 4.007 3.960 0.005 0.000 0.209 284 G C 0.728 175.796 174.900 0.279 0.000 1.134 284 G CA 0.390 45.709 45.100 0.365 0.000 0.781 284 G HN 0.298 8.588 8.290 -0.000 0.000 0.528 285 S N -0.539 115.382 115.700 0.368 0.000 2.713 285 S HA 0.536 5.009 4.470 0.005 0.000 0.277 285 S C 0.013 174.691 174.600 0.129 0.000 1.168 285 S CA -0.789 57.560 58.200 0.249 0.000 0.994 285 S CB 1.700 65.154 63.200 0.424 0.000 1.054 285 S HN 0.221 8.531 8.310 -0.000 0.000 0.555 286 R N 0.641 121.185 120.500 0.073 0.000 2.216 286 R HA 0.479 4.822 4.340 0.005 0.000 0.332 286 R C -1.437 174.867 176.300 0.007 0.000 1.056 286 R CA -0.426 55.691 56.100 0.027 0.000 0.901 286 R CB 0.152 30.455 30.300 0.005 0.000 1.039 286 R HN 0.563 8.833 8.270 -0.000 0.000 0.456 287 V N 4.188 124.079 119.914 -0.038 0.000 2.394 287 V HA 0.317 4.440 4.120 0.005 0.000 0.282 287 V C -0.123 175.881 176.094 -0.149 0.000 1.031 287 V CA -0.462 61.742 62.300 -0.159 0.000 0.881 287 V CB 1.796 33.499 31.823 -0.201 0.000 0.982 287 V HN 0.795 8.985 8.190 -0.000 0.000 0.451 288 T N 7.335 121.778 114.554 -0.185 0.000 2.934 288 T HA 0.412 4.765 4.350 0.005 0.000 0.328 288 T C -2.800 171.820 174.700 -0.133 0.000 1.068 288 T CA -0.893 61.135 62.100 -0.120 0.000 1.018 288 T CB 1.743 70.569 68.868 -0.071 0.000 1.009 288 T HN 0.523 8.763 8.240 -0.000 0.000 0.471 289 P HA 0.482 4.902 4.420 -0.000 0.000 0.301 289 P C -1.311 175.966 177.300 -0.038 0.000 1.338 289 P CA -0.838 62.211 63.100 -0.084 0.000 0.834 289 P CB 1.033 32.679 31.700 -0.090 0.000 0.967 290 K N 3.290 123.688 120.400 -0.004 0.000 2.553 290 K HA 0.423 4.745 4.320 0.005 0.000 0.250 290 K C -1.064 175.537 176.600 0.003 0.000 0.953 290 K CA -0.920 55.359 56.287 -0.014 0.000 0.800 290 K CB 1.502 33.978 32.500 -0.040 0.000 1.243 290 K HN 0.255 8.505 8.250 -0.000 0.000 0.435 291 L N 3.783 125.003 121.223 -0.005 0.000 2.433 291 L HA 0.123 4.466 4.340 0.005 0.000 0.275 291 L C 0.081 176.932 176.870 -0.032 0.000 1.128 291 L CA 0.205 55.049 54.840 0.006 0.000 0.875 291 L CB 0.681 42.742 42.059 0.003 0.000 1.171 291 L HN 0.617 8.847 8.230 -0.000 0.000 0.463 292 Q N 2.780 122.557 119.800 -0.038 0.000 2.359 292 Q HA 0.327 4.670 4.340 0.005 0.000 0.275 292 Q C 0.916 176.902 176.000 -0.024 0.000 1.082 292 Q CA -0.909 54.831 55.803 -0.106 0.000 0.849 292 Q CB 2.415 30.953 28.738 -0.334 0.000 1.377 292 Q HN 0.608 8.878 8.270 -0.000 0.000 0.452 293 L N 0.575 121.781 121.223 -0.028 0.000 2.129 293 L HA -0.252 4.091 4.340 0.005 0.000 0.212 293 L C 1.409 178.293 176.870 0.024 0.000 1.087 293 L CA 1.777 56.616 54.840 -0.002 0.000 0.757 293 L CB -0.598 41.456 42.059 -0.009 0.000 0.896 293 L HN 0.760 8.990 8.230 -0.000 0.000 0.434 294 D N -1.251 119.178 120.400 0.049 0.000 2.340 294 D HA 0.252 4.895 4.640 0.005 0.000 0.220 294 D C 0.851 177.212 176.300 0.101 0.000 1.039 294 D CA 0.696 54.741 54.000 0.076 0.000 0.866 294 D CB 0.411 41.270 40.800 0.099 0.000 0.913 294 D HN 0.280 8.650 8.370 -0.000 0.000 0.523 295 G N -0.674 108.201 108.800 0.125 0.000 2.369 295 G HA2 0.217 4.180 3.960 0.005 0.000 0.307 295 G HA3 0.217 4.180 3.960 0.005 0.000 0.307 295 G C -1.893 173.131 174.900 0.206 0.000 1.327 295 G CA -0.728 44.445 45.100 0.121 0.000 0.963 295 G HN 0.338 8.628 8.290 -0.000 0.000 0.590 296 L N 1.530 122.827 121.223 0.125 0.000 2.369 296 L HA 0.507 4.850 4.340 0.005 0.000 0.279 296 L C 0.217 177.171 176.870 0.138 0.000 1.108 296 L CA -0.237 54.675 54.840 0.121 0.000 0.852 296 L CB -0.224 41.865 42.059 0.050 0.000 1.169 296 L HN 0.572 8.802 8.230 -0.000 0.000 0.452 297 H N 6.765 125.822 119.070 -0.022 0.000 2.594 297 H HA 0.290 4.848 4.556 0.004 0.000 0.304 297 H C -0.725 174.563 175.328 -0.065 0.000 1.068 297 H CA -0.672 55.360 56.048 -0.026 0.000 1.308 297 H CB 1.486 31.234 29.762 -0.024 0.000 1.409 297 H HN 0.516 8.796 8.280 -0.000 0.000 0.460 298 L N 5.056 126.262 121.223 -0.028 0.000 2.313 298 L HA 0.282 4.625 4.340 0.005 0.000 0.273 298 L C 0.087 176.796 176.870 -0.270 0.000 1.028 298 L CA -0.472 54.253 54.840 -0.192 0.000 0.871 298 L CB 0.667 42.607 42.059 -0.198 0.000 1.242 298 L HN 0.440 8.670 8.230 -0.000 0.000 0.434 299 R N 3.662 124.009 120.500 -0.255 0.000 2.265 299 R HA 0.445 4.788 4.340 0.005 0.000 0.319 299 R C -1.498 174.624 176.300 -0.297 0.000 1.006 299 R CA -0.282 55.730 56.100 -0.146 0.000 0.880 299 R CB 0.781 31.064 30.300 -0.027 0.000 1.077 299 R HN 0.229 8.499 8.270 -0.000 0.000 0.454 300 F N 2.731 122.698 119.950 0.029 0.000 2.411 300 F HA 0.308 4.837 4.527 0.004 0.000 0.352 300 F C 0.056 175.891 175.800 0.059 0.000 1.123 300 F CA -0.576 57.447 58.000 0.038 0.000 1.044 300 F CB 1.926 40.944 39.000 0.031 0.000 1.135 300 F HN 0.427 8.727 8.300 -0.000 0.000 0.461 301 E N 4.190 124.513 120.200 0.206 0.000 2.121 301 E HA 0.216 4.569 4.350 0.005 0.000 0.255 301 E C -1.363 175.329 176.600 0.153 0.000 0.906 301 E CA -0.480 56.006 56.400 0.143 0.000 0.745 301 E CB 1.299 31.035 29.700 0.060 0.000 1.155 301 E HN 0.428 8.788 8.360 -0.000 0.000 0.424 302 F N 1.723 121.705 119.950 0.054 0.000 2.443 302 F HA 0.348 4.878 4.527 0.005 0.000 0.335 302 F C -0.344 175.456 175.800 -0.000 0.000 1.104 302 F CA -0.318 57.697 58.000 0.026 0.000 1.013 302 F CB 1.661 40.663 39.000 0.005 0.000 1.136 302 F HN 0.040 8.340 8.300 -0.000 0.000 0.470 303 T N 4.030 118.186 114.554 -0.663 0.000 2.864 303 T HA 0.266 4.618 4.350 0.005 0.000 0.299 303 T C -0.433 174.034 174.700 -0.388 0.000 1.011 303 T CA -0.517 61.380 62.100 -0.339 0.000 0.975 303 T CB 1.026 69.761 68.868 -0.222 0.000 0.962 303 T HN 0.522 8.762 8.240 -0.000 0.000 0.448 304 T N 3.056 117.575 114.554 -0.058 0.000 2.856 304 T HA 0.464 4.817 4.350 0.005 0.000 0.292 304 T C 0.102 174.792 174.700 -0.018 0.000 0.980 304 T CA -0.411 61.714 62.100 0.041 0.000 1.091 304 T CB 0.802 69.747 68.868 0.127 0.000 0.936 304 T HN 0.304 8.544 8.240 -0.000 0.000 0.503 305 V N 4.255 124.165 119.914 -0.007 0.000 2.384 305 V HA 0.377 4.499 4.120 0.005 0.000 0.287 305 V C -0.200 175.924 176.094 0.050 0.000 1.020 305 V CA -0.753 61.556 62.300 0.015 0.000 0.850 305 V CB 1.680 33.506 31.823 0.004 0.000 0.987 305 V HN 0.684 8.874 8.190 -0.000 0.000 0.436 306 V N 7.639 127.610 119.914 0.095 0.000 2.293 306 V HA 0.352 4.475 4.120 0.005 0.000 0.275 306 V C -1.805 174.451 176.094 0.270 0.000 1.021 306 V CA -1.544 60.863 62.300 0.178 0.000 0.815 306 V CB 1.430 33.375 31.823 0.203 0.000 1.025 306 V HN 0.766 8.956 8.190 -0.000 0.000 0.448 307 P HA 0.049 4.469 4.420 -0.000 0.000 0.269 307 P C 1.310 178.577 177.300 -0.055 0.000 1.209 307 P CA -0.166 62.967 63.100 0.056 0.000 0.776 307 P CB 0.963 32.676 31.700 0.021 0.000 0.876 308 C N 1.386 120.432 119.300 -0.422 0.000 2.411 308 C HA -0.175 4.288 4.460 0.005 0.000 0.279 308 C C 1.898 176.548 174.990 -0.566 0.000 1.288 308 C CA 1.315 59.637 59.018 -1.159 0.000 1.764 308 C CB -2.118 25.061 27.740 -0.935 0.000 1.974 308 C HN 0.651 8.881 8.230 -0.000 0.000 0.498 309 D N 0.590 120.847 120.400 -0.239 0.000 2.312 309 D HA -0.053 4.589 4.640 0.005 0.000 0.211 309 D C 0.746 177.041 176.300 -0.007 0.000 0.964 309 D CA 0.601 54.539 54.000 -0.102 0.000 0.877 309 D CB -0.895 39.867 40.800 -0.064 0.000 0.924 309 D HN 0.595 8.965 8.370 -0.000 0.000 0.515 310 D N 1.445 121.876 120.400 0.052 0.000 2.531 310 D HA -0.062 4.580 4.640 0.005 0.000 0.239 310 D C -0.929 175.458 176.300 0.145 0.000 1.144 310 D CA -0.945 53.137 54.000 0.137 0.000 0.869 310 D CB 1.268 42.216 40.800 0.247 0.000 1.160 310 D HN 0.029 8.399 8.370 -0.000 0.000 0.484 311 P HA -0.191 4.229 4.420 -0.000 0.000 0.217 311 P C 0.900 178.213 177.300 0.022 0.000 1.148 311 P CA 1.110 64.240 63.100 0.050 0.000 0.834 311 P CB 0.414 32.131 31.700 0.027 0.000 0.783 312 Q N -2.158 117.640 119.800 -0.003 0.000 2.392 312 Q HA 0.070 4.413 4.340 0.005 0.000 0.203 312 Q C 1.735 177.606 176.000 -0.215 0.000 0.917 312 Q CA -0.243 55.410 55.803 -0.250 0.000 0.939 312 Q CB -0.638 27.753 28.738 -0.580 0.000 1.063 312 Q HN 0.201 8.471 8.270 -0.000 0.000 0.516 313 F N 2.726 122.669 119.950 -0.011 0.000 2.039 313 F HA -0.365 4.164 4.527 0.004 0.000 0.296 313 F C 1.576 177.408 175.800 0.052 0.000 1.119 313 F CA 2.224 60.283 58.000 0.099 0.000 1.211 313 F CB -0.046 39.000 39.000 0.077 0.000 0.956 313 F HN 0.119 8.419 8.300 -0.000 0.000 0.496 314 D N -0.137 120.316 120.400 0.087 0.000 2.106 314 D HA -0.273 4.370 4.640 0.005 0.000 0.191 314 D C 2.146 178.371 176.300 -0.126 0.000 0.997 314 D CA 1.661 55.651 54.000 -0.017 0.000 0.834 314 D CB -0.879 39.962 40.800 0.069 0.000 0.956 314 D HN 0.471 8.841 8.370 -0.000 0.000 0.448 315 N N -0.096 118.513 118.700 -0.151 0.000 2.188 315 N HA -0.160 4.583 4.740 0.005 0.000 0.184 315 N C 1.987 177.427 175.510 -0.117 0.000 1.018 315 N CA 0.702 53.656 53.050 -0.159 0.000 0.858 315 N CB -0.124 38.232 38.487 -0.219 0.000 0.989 315 N HN 0.342 8.722 8.380 -0.000 0.000 0.426 316 Y N 0.544 120.778 120.300 -0.109 0.000 2.207 316 Y HA -0.169 4.384 4.550 0.005 0.000 0.287 316 Y C 2.544 178.355 175.900 -0.148 0.000 1.156 316 Y CA 0.637 58.671 58.100 -0.110 0.000 1.182 316 Y CB 0.050 38.434 38.460 -0.128 0.000 0.979 316 Y HN -0.072 8.207 8.280 -0.000 0.000 0.521 317 V N 0.068 119.909 119.914 -0.122 0.000 2.307 317 V HA -0.264 3.859 4.120 0.005 0.000 0.245 317 V C 2.421 178.475 176.094 -0.067 0.000 1.045 317 V CA 1.553 63.753 62.300 -0.168 0.000 1.024 317 V CB -0.486 31.142 31.823 -0.326 0.000 0.651 317 V HN 0.259 8.449 8.190 -0.000 0.000 0.449 318 K N 0.396 120.760 120.400 -0.060 0.000 2.044 318 K HA -0.176 4.147 4.320 0.005 0.000 0.210 318 K C 1.974 178.566 176.600 -0.014 0.000 1.049 318 K CA 1.925 58.193 56.287 -0.033 0.000 0.927 318 K CB -0.588 31.892 32.500 -0.033 0.000 0.713 318 K HN 0.475 8.725 8.250 -0.000 0.000 0.443 319 I N 0.169 120.750 120.570 0.017 0.000 2.113 319 I HA -0.368 3.805 4.170 0.005 0.000 0.238 319 I C 2.643 178.778 176.117 0.031 0.000 1.070 319 I CA 1.165 62.493 61.300 0.047 0.000 1.332 319 I CB -0.514 37.569 38.000 0.139 0.000 1.044 319 I HN 0.130 8.340 8.210 -0.000 0.000 0.402 320 C N 0.650 120.003 119.300 0.088 0.000 2.398 320 C HA -0.236 4.227 4.460 0.005 0.000 0.276 320 C C 2.646 177.629 174.990 -0.012 0.000 1.222 320 C CA 1.390 60.467 59.018 0.098 0.000 1.746 320 C CB -1.063 26.745 27.740 0.112 0.000 2.039 320 C HN 0.584 8.814 8.230 -0.000 0.000 0.470 321 D N 0.602 120.992 120.400 -0.016 0.000 2.126 321 D HA -0.204 4.438 4.640 0.005 0.000 0.190 321 D C 2.308 178.574 176.300 -0.057 0.000 1.001 321 D CA 2.160 56.142 54.000 -0.030 0.000 0.841 321 D CB -0.367 40.418 40.800 -0.024 0.000 0.949 321 D HN 0.784 9.154 8.370 -0.000 0.000 0.446 322 Q N -1.171 118.588 119.800 -0.070 0.000 2.311 322 Q HA -0.001 4.342 4.340 0.005 0.000 0.203 322 Q C 2.186 178.093 176.000 -0.154 0.000 0.954 322 Q CA 1.019 56.769 55.803 -0.088 0.000 0.885 322 Q CB -0.217 28.480 28.738 -0.068 0.000 0.963 322 Q HN 0.295 8.565 8.270 -0.000 0.000 0.471 323 C N 0.326 119.474 119.300 -0.254 0.000 2.525 323 C HA 0.238 4.700 4.460 0.005 0.000 0.291 323 C C 1.048 175.750 174.990 -0.480 0.000 1.351 323 C CA -0.501 58.225 59.018 -0.486 0.000 1.771 323 C CB 0.321 27.483 27.740 -0.964 0.000 2.177 323 C HN 0.259 8.489 8.230 -0.000 0.000 0.510 324 V N 2.842 122.560 119.914 -0.326 0.000 2.479 324 V HA 0.118 4.241 4.120 0.005 0.000 0.281 324 V C 0.304 176.350 176.094 -0.080 0.000 1.031 324 V CA 1.233 63.450 62.300 -0.139 0.000 1.038 324 V CB 0.602 32.431 31.823 0.010 0.000 0.981 324 V HN 0.490 8.680 8.190 -0.000 0.000 0.478 325 D N 2.724 123.093 120.400 -0.052 0.000 3.195 325 D HA 0.399 5.042 4.640 0.005 0.000 0.245 325 D C 0.571 176.873 176.300 0.004 0.000 1.462 325 D CA 1.074 55.058 54.000 -0.027 0.000 1.259 325 D CB 1.618 42.397 40.800 -0.034 0.000 1.199 325 D HN 0.696 9.066 8.370 -0.000 0.000 0.345 326 G N 0.000 108.810 108.800 0.016 0.000 5.446 326 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 326 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 326 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 326 G HN 0.000 8.290 8.290 -0.000 0.000 0.925