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 2rqw_1_A DATA FIRST_RESID 156 DATA SEQUENCE GSLYAIVLYD FKAEKADELT TYVGENLFIC AHHNCEWFIA KPIGRLGGPG DATA SEQUENCE LVPVGFVSII DIATGYATGN DVIEDIKSVN LPTVQEWKSN IARYKASNIS DATA SEQUENCE LGSVE 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 156 G HA2 0.000 nan 3.960 nan 0.000 0.244 156 G HA3 0.000 3.896 3.960 -0.107 0.000 0.244 156 G C 0.000 174.829 174.900 -0.118 0.000 0.946 156 G CA 0.000 45.043 45.100 -0.095 0.000 0.502 157 S N -1.554 114.041 115.700 -0.175 0.000 2.550 157 S HA 0.245 4.679 4.470 -0.236 -0.105 0.274 157 S C -1.171 173.228 174.600 -0.335 0.000 1.110 157 S CA -0.001 58.064 58.200 -0.225 0.000 1.013 157 S CB 2.005 65.119 63.200 -0.143 0.000 1.152 157 S HN -0.080 8.120 8.310 -0.183 0.000 0.450 158 L N 4.340 125.187 121.223 -0.627 0.000 2.858 158 L HA 0.370 4.474 4.340 -0.395 0.000 0.251 158 L C -1.837 174.615 176.870 -0.696 0.000 1.149 158 L CA 0.176 54.573 54.840 -0.739 0.000 0.955 158 L CB 1.942 43.472 42.059 -0.881 0.000 1.289 158 L HN 0.224 7.962 8.230 -0.820 0.000 0.542 159 Y N -4.400 115.772 120.300 -0.213 0.000 2.705 159 Y HA 0.219 4.506 4.550 -0.438 0.000 0.332 159 Y C -2.193 173.530 175.900 -0.296 0.000 1.157 159 Y CA -2.214 55.614 58.100 -0.452 0.000 1.091 159 Y CB 2.614 40.581 38.460 -0.822 0.000 1.301 159 Y HN 0.044 8.006 8.280 -0.531 0.000 0.488 160 A N -1.708 121.030 122.820 -0.136 0.000 2.430 160 A HA 1.034 5.490 4.320 -0.034 -0.157 0.300 160 A C -2.429 175.125 177.584 -0.050 0.000 1.124 160 A CA -2.467 49.543 52.037 -0.046 0.000 0.766 160 A CB 4.183 23.203 19.000 0.033 0.000 1.328 160 A HN 1.092 8.976 8.150 -0.280 0.098 0.424 161 I N 0.401 120.962 120.570 -0.014 0.000 2.548 161 I HA 0.719 5.042 4.170 -0.007 -0.157 0.287 161 I C -1.961 174.148 176.117 -0.013 0.000 1.103 161 I CA -1.882 59.406 61.300 -0.020 0.000 1.049 161 I CB 4.615 42.588 38.000 -0.046 0.000 1.232 161 I HN 0.726 8.836 8.210 -0.000 0.100 0.429 162 V N 5.540 125.464 119.914 0.016 0.000 2.488 162 V HA 0.321 4.603 4.120 0.052 -0.130 0.277 162 V C -0.817 175.208 176.094 -0.115 0.000 1.046 162 V CA -0.762 61.554 62.300 0.027 0.000 0.986 162 V CB 0.256 32.152 31.823 0.123 0.000 0.989 162 V HN 0.934 9.043 8.190 0.038 0.104 0.475 163 L N 5.568 126.578 121.223 -0.355 0.000 2.607 163 L HA 0.141 4.194 4.340 -0.477 0.000 0.228 163 L C -0.157 176.070 176.870 -1.071 0.000 1.123 163 L CA 0.321 54.660 54.840 -0.837 0.000 0.890 163 L CB 0.278 41.638 42.059 -1.164 0.000 1.103 163 L HN 0.246 8.305 8.230 -0.285 0.000 0.468 164 Y N -4.750 115.627 120.300 0.129 0.000 2.609 164 Y HA 0.081 4.722 4.550 0.152 0.000 0.336 164 Y C -1.883 174.199 175.900 0.302 0.000 1.129 164 Y CA -2.263 55.956 58.100 0.199 0.000 1.040 164 Y CB 3.052 41.614 38.460 0.169 0.000 1.310 164 Y HN -0.782 7.453 8.280 0.012 0.053 0.460 165 D N -0.182 120.469 120.400 0.418 0.000 2.163 165 D HA 0.055 4.836 4.640 0.236 0.000 0.248 165 D C -1.476 174.995 176.300 0.284 0.000 1.035 165 D CA -0.949 53.208 54.000 0.262 0.000 0.872 165 D CB 1.442 42.301 40.800 0.099 0.000 1.183 165 D HN -0.033 8.573 8.370 0.394 0.000 0.445 166 F N 4.220 124.122 119.950 -0.080 0.000 2.573 166 F HA 0.175 4.594 4.527 -0.180 0.000 0.316 166 F C -1.599 174.092 175.800 -0.182 0.000 1.148 166 F CA -0.899 56.939 58.000 -0.270 0.000 0.940 166 F CB 3.258 41.771 39.000 -0.811 0.000 1.214 166 F HN -0.163 8.215 8.300 0.131 0.000 0.448 167 K N 7.272 127.125 120.400 -0.912 0.000 2.412 167 K HA 0.019 4.047 4.320 -0.487 0.000 0.281 167 K C -1.342 174.556 176.600 -1.169 0.000 1.027 167 K CA 0.128 55.947 56.287 -0.779 0.000 0.989 167 K CB 0.070 32.285 32.500 -0.476 0.000 0.935 167 K HN 0.179 8.008 8.250 -0.702 0.000 0.475 168 A N 2.960 125.450 122.820 -0.551 0.000 2.317 168 A HA 0.269 4.392 4.320 -0.329 0.000 0.327 168 A C -1.200 176.272 177.584 -0.187 0.000 1.178 168 A CA -0.770 51.094 52.037 -0.289 0.000 0.817 168 A CB 1.486 20.461 19.000 -0.042 0.000 1.189 168 A HN 0.051 7.987 8.150 -0.357 0.000 0.489 169 E N 0.542 120.667 120.200 -0.125 0.000 2.862 169 E HA 0.039 4.422 4.350 -0.091 -0.088 0.204 169 E C -1.505 175.051 176.600 -0.074 0.000 0.966 169 E CA -0.718 55.624 56.400 -0.096 0.000 1.257 169 E CB 1.364 31.005 29.700 -0.100 0.000 1.053 169 E HN 0.245 8.554 8.360 -0.085 0.000 0.487 170 K N -0.764 119.591 120.400 -0.074 0.000 2.399 170 K HA 0.092 4.356 4.320 -0.094 0.000 0.247 170 K C 0.924 177.477 176.600 -0.079 0.000 1.036 170 K CA -1.101 55.128 56.287 -0.097 0.000 0.977 170 K CB 0.153 32.551 32.500 -0.169 0.000 1.272 170 K HN -0.790 7.424 8.250 -0.060 0.000 0.501 171 A N -0.210 122.556 122.820 -0.090 0.000 1.972 171 A HA -0.171 4.113 4.320 -0.060 0.000 0.219 171 A C 0.650 178.202 177.584 -0.053 0.000 1.169 171 A CA 2.326 54.320 52.037 -0.071 0.000 0.635 171 A CB -1.126 17.825 19.000 -0.082 0.000 0.810 171 A HN 0.472 8.555 8.150 -0.113 0.000 0.446 172 D N -2.107 118.262 120.400 -0.052 0.000 2.388 172 D HA 0.055 4.693 4.640 -0.004 0.000 0.221 172 D C -0.992 175.321 176.300 0.022 0.000 1.133 172 D CA -0.953 53.044 54.000 -0.006 0.000 0.831 172 D CB -0.121 40.690 40.800 0.018 0.000 0.962 172 D HN 0.020 8.326 8.370 -0.082 0.015 0.502 173 E N -0.968 119.228 120.200 -0.006 0.000 3.102 173 E HA -0.371 3.994 4.350 0.024 0.000 0.235 173 E C -1.392 175.224 176.600 0.027 0.000 0.995 173 E CA 0.755 57.156 56.400 0.002 0.000 0.950 173 E CB -0.724 28.953 29.700 -0.038 0.000 0.905 173 E HN -0.306 7.811 8.360 -0.033 0.223 0.553 174 L N 5.186 126.454 121.223 0.074 0.000 2.316 174 L HA 0.235 4.608 4.340 0.056 0.000 0.280 174 L C -1.139 175.765 176.870 0.058 0.000 1.006 174 L CA -0.948 53.941 54.840 0.082 0.000 0.836 174 L CB 1.815 43.955 42.059 0.134 0.000 1.221 174 L HN -0.196 8.108 8.230 0.123 0.000 0.418 175 T N 7.632 122.188 114.554 0.002 0.000 2.738 175 T HA 0.073 4.367 4.350 -0.094 0.000 0.294 175 T C -0.322 174.353 174.700 -0.043 0.000 0.914 175 T CA 0.241 62.303 62.100 -0.063 0.000 1.052 175 T CB 0.035 68.844 68.868 -0.099 0.000 0.897 175 T HN 0.155 8.397 8.240 0.004 0.000 0.522 176 T N 7.783 122.313 114.554 -0.040 0.000 2.905 176 T HA 0.174 4.573 4.350 0.081 0.000 0.283 176 T C -1.852 172.789 174.700 -0.097 0.000 1.031 176 T CA -2.029 60.087 62.100 0.026 0.000 1.002 176 T CB 1.282 70.225 68.868 0.125 0.000 1.200 176 T HN 0.077 8.298 8.240 -0.032 0.000 0.560 177 Y N -1.867 118.486 120.300 0.089 0.000 2.598 177 Y HA 0.113 4.717 4.550 0.089 0.000 0.340 177 Y C -0.852 175.099 175.900 0.086 0.000 1.038 177 Y CA -0.926 57.223 58.100 0.082 0.000 1.100 177 Y CB 3.710 42.204 38.460 0.056 0.000 1.281 177 Y HN 0.029 8.484 8.280 0.291 0.000 0.488 178 V N -2.159 117.926 119.914 0.285 0.000 2.872 178 V HA -0.157 4.019 4.120 0.137 0.026 0.307 178 V C 0.444 176.586 176.094 0.080 0.000 1.072 178 V CA 0.725 63.119 62.300 0.156 0.000 1.148 178 V CB 0.731 32.645 31.823 0.153 0.000 0.954 178 V HN -0.220 8.181 8.190 0.352 0.000 0.490 179 G N 3.485 112.269 108.800 -0.026 0.000 2.370 179 G HA2 -0.348 3.616 3.960 -0.104 0.000 0.293 179 G HA3 -0.348 3.583 3.960 -0.048 0.000 0.293 179 G C -1.132 173.773 174.900 0.009 0.000 0.992 179 G CA 0.676 45.748 45.100 -0.048 0.000 1.247 179 G HN -0.371 7.659 8.290 -0.110 0.193 0.505 180 E N -0.147 120.072 120.200 0.033 0.000 2.359 180 E HA 0.301 4.684 4.350 0.054 0.000 0.266 180 E C -1.832 174.799 176.600 0.050 0.000 0.920 180 E CA -2.502 53.937 56.400 0.066 0.000 0.788 180 E CB 4.415 34.193 29.700 0.129 0.000 1.279 180 E HN 0.196 8.454 8.360 0.022 0.115 0.438 181 N N 0.054 118.792 118.700 0.064 0.000 2.443 181 N HA 0.322 5.165 4.740 0.002 -0.102 0.295 181 N C -1.463 174.118 175.510 0.119 0.000 1.076 181 N CA 0.173 53.252 53.050 0.049 0.000 0.919 181 N CB 1.374 39.892 38.487 0.052 0.000 1.176 181 N HN 0.151 8.578 8.380 0.079 0.000 0.487 182 L N -3.964 117.307 121.223 0.079 0.000 2.545 182 L HA 0.571 5.243 4.340 0.376 -0.106 0.258 182 L C -2.504 174.451 176.870 0.142 0.000 0.942 182 L CA -0.401 54.569 54.840 0.217 0.000 0.855 182 L CB 3.354 45.530 42.059 0.195 0.000 1.374 182 L HN 0.756 8.855 8.230 -0.049 0.102 0.411 183 F N 0.268 120.294 119.950 0.127 0.000 2.427 183 F HA 0.374 5.015 4.527 0.191 0.000 0.346 183 F C -0.257 175.631 175.800 0.146 0.000 1.120 183 F CA -1.305 56.788 58.000 0.156 0.000 1.033 183 F CB 1.710 40.797 39.000 0.144 0.000 1.126 183 F HN 0.622 9.243 8.300 0.707 0.103 0.462 184 I N 3.117 123.827 120.570 0.234 0.000 2.892 184 I HA -0.238 4.073 4.170 0.235 0.000 0.287 184 I C 0.014 176.243 176.117 0.187 0.000 1.205 184 I CA 0.875 62.282 61.300 0.177 0.000 1.409 184 I CB -0.064 37.946 38.000 0.017 0.000 1.367 184 I HN 0.402 8.704 8.210 0.153 0.000 0.597 185 C N 3.271 122.709 119.300 0.230 0.000 3.123 185 C HA 0.205 4.717 4.460 0.088 0.000 0.536 185 C C -1.185 173.969 174.990 0.273 0.000 1.281 185 C CA -0.014 59.160 59.018 0.260 0.000 2.595 185 C CB 3.092 31.130 27.740 0.495 0.000 3.423 185 C HN 0.364 8.671 8.230 0.284 0.094 0.496 186 A N -0.430 122.692 122.820 0.504 0.000 2.437 186 A HA 0.332 4.952 4.320 0.499 0.000 0.292 186 A C -2.449 175.481 177.584 0.577 0.000 1.173 186 A CA -1.425 50.973 52.037 0.603 0.000 0.785 186 A CB 3.075 22.517 19.000 0.737 0.000 1.351 186 A HN 0.088 8.391 8.150 0.480 0.135 0.431 187 H N -1.075 118.288 119.070 0.488 0.000 3.046 187 H HA 0.837 5.987 4.556 0.724 -0.159 0.363 187 H C -2.235 173.451 175.328 0.598 0.000 1.203 187 H CA -0.896 55.478 56.048 0.545 0.000 1.169 187 H CB 3.233 33.126 29.762 0.218 0.000 1.851 187 H HN 0.346 8.993 8.280 0.612 0.000 0.546 188 H N -0.051 119.024 119.070 0.009 0.000 3.029 188 H HA 0.115 4.443 4.556 -0.380 0.000 0.358 188 H C -0.982 174.357 175.328 0.019 0.000 1.129 188 H CA -1.890 54.087 56.048 -0.118 0.000 1.230 188 H CB 2.358 32.141 29.762 0.034 0.000 1.827 188 H HN 0.928 9.203 8.280 -0.009 0.000 0.530 189 N N 3.949 122.676 118.700 0.044 0.000 2.681 189 N HA -0.387 4.398 4.740 0.075 0.000 0.250 189 N C -0.446 175.110 175.510 0.076 0.000 1.133 189 N CA 0.928 54.023 53.050 0.075 0.000 0.732 189 N CB -1.354 37.204 38.487 0.119 0.000 1.107 189 N HN 0.814 9.200 8.380 0.010 0.000 0.559 190 C N -6.976 112.440 119.300 0.193 0.000 4.104 190 C HA -0.389 4.634 4.460 0.937 0.000 0.295 190 C C -0.262 174.753 174.990 0.042 0.000 1.491 190 C CA 0.751 60.016 59.018 0.411 0.000 2.053 190 C CB -1.851 26.082 27.740 0.323 0.000 1.287 190 C HN 0.116 8.375 8.230 0.114 0.040 0.771 191 E N 0.488 120.532 120.200 -0.259 0.000 2.475 191 E HA 0.205 4.204 4.350 -0.586 0.000 0.205 191 E C -1.677 174.276 176.600 -1.077 0.000 0.822 191 E CA 0.767 56.809 56.400 -0.597 0.000 1.240 191 E CB 2.479 31.955 29.700 -0.372 0.000 1.222 191 E HN -0.020 8.099 8.360 -0.167 0.141 0.581 192 W N -1.151 119.667 121.300 -0.803 0.000 2.478 192 W HA 0.271 4.524 4.660 -0.679 0.000 0.318 192 W C -1.416 174.600 176.519 -0.838 0.000 1.062 192 W CA -1.161 55.661 57.345 -0.871 0.000 1.210 192 W CB 2.102 31.139 29.460 -0.706 0.000 1.325 192 W HN 0.064 7.999 8.180 -0.407 0.000 0.496 193 F N 0.480 120.437 119.950 0.010 0.000 2.529 193 F HA 0.413 5.160 4.527 0.178 -0.113 0.320 193 F C -1.086 174.904 175.800 0.316 0.000 1.118 193 F CA -3.662 54.433 58.000 0.159 0.000 0.915 193 F CB 2.991 42.066 39.000 0.124 0.000 1.161 193 F HN 1.038 9.216 8.300 0.008 0.127 0.445 194 I N 4.210 125.137 120.570 0.595 0.000 2.256 194 I HA 0.233 4.786 4.170 0.423 -0.128 0.294 194 I C -0.159 176.190 176.117 0.386 0.000 1.127 194 I CA -2.381 59.197 61.300 0.464 0.000 1.247 194 I CB -2.190 36.069 38.000 0.432 0.000 1.460 194 I HN 0.684 9.117 8.210 0.638 0.159 0.511 195 A N 8.337 131.359 122.820 0.337 0.000 2.378 195 A HA 0.675 5.238 4.320 0.303 -0.062 0.293 195 A C -2.077 175.667 177.584 0.267 0.000 1.250 195 A CA -1.696 50.521 52.037 0.300 0.000 0.915 195 A CB 3.201 22.369 19.000 0.281 0.000 1.402 195 A HN 0.963 9.314 8.150 0.335 0.000 0.502 196 K N -3.425 117.137 120.400 0.270 0.000 2.542 196 K HA 0.547 4.979 4.320 0.186 0.000 0.259 196 K C -2.940 173.797 176.600 0.228 0.000 0.932 196 K CA -2.789 53.626 56.287 0.213 0.000 0.820 196 K CB 2.959 35.562 32.500 0.172 0.000 1.345 196 K HN 0.410 8.832 8.250 0.321 0.020 0.432 197 P HA 0.156 4.708 4.420 0.219 0.000 0.277 197 P C -0.871 176.480 177.300 0.085 0.000 1.276 197 P CA -0.433 62.763 63.100 0.160 0.000 0.788 197 P CB 0.793 32.569 31.700 0.126 0.000 1.114 198 I N -2.117 118.497 120.570 0.073 0.000 3.816 198 I HA 0.183 4.293 4.170 -0.101 0.000 0.334 198 I C 0.551 176.666 176.117 -0.003 0.000 1.551 198 I CA -0.920 60.367 61.300 -0.021 0.000 1.153 198 I CB 0.506 38.495 38.000 -0.019 0.000 1.197 198 I HN 0.153 8.430 8.210 0.112 0.000 0.439 199 G N 0.404 109.216 108.800 0.020 0.000 3.372 199 G HA2 0.145 4.114 3.960 0.016 0.000 0.178 199 G HA3 0.145 4.125 3.960 0.035 0.000 0.178 199 G C -0.852 174.052 174.900 0.008 0.000 1.817 199 G CA 0.035 45.147 45.100 0.020 0.000 0.996 199 G HN -0.317 7.925 8.290 0.037 0.070 0.559 200 R N 0.817 121.327 120.500 0.016 0.000 2.621 200 R HA 0.204 4.546 4.340 0.003 0.000 0.284 200 R C -0.988 175.323 176.300 0.017 0.000 0.998 200 R CA -0.464 55.642 56.100 0.011 0.000 0.895 200 R CB 1.666 31.971 30.300 0.009 0.000 1.195 200 R HN 0.002 8.287 8.270 0.026 0.000 0.450 201 L N -0.094 121.137 121.223 0.013 0.000 3.858 201 L HA -0.255 4.094 4.340 0.014 0.000 0.425 201 L C -0.168 176.717 176.870 0.025 0.000 1.177 201 L CA 0.613 55.463 54.840 0.016 0.000 0.943 201 L CB -1.425 40.642 42.059 0.013 0.000 1.861 201 L HN 0.500 8.734 8.230 0.008 0.000 0.985 202 G N -2.461 106.358 108.800 0.032 0.000 2.511 202 G HA2 -0.006 3.983 3.960 0.047 0.000 0.316 202 G HA3 -0.006 3.987 3.960 0.054 0.000 0.316 202 G C -0.199 174.736 174.900 0.057 0.000 1.210 202 G CA -0.785 44.344 45.100 0.048 0.000 0.969 202 G HN -0.555 7.732 8.290 0.026 0.018 0.492 203 G N -0.892 107.954 108.800 0.076 0.000 2.914 203 G HA2 -0.294 3.832 3.960 0.107 0.000 0.254 203 G HA3 -0.294 3.733 3.960 0.112 0.000 0.254 203 G C -2.098 172.846 174.900 0.073 0.000 1.449 203 G CA -0.540 44.617 45.100 0.095 0.000 0.925 203 G HN -0.139 8.199 8.290 0.080 0.000 0.555 204 P HA 0.066 4.672 4.420 0.152 -0.095 0.276 204 P C -1.411 175.969 177.300 0.132 0.000 1.253 204 P CA -0.303 62.875 63.100 0.130 0.000 0.766 204 P CB 0.865 32.650 31.700 0.142 0.000 0.845 205 G N 1.464 110.361 108.800 0.162 0.000 2.389 205 G HA2 0.332 4.373 3.960 0.134 0.000 0.317 205 G HA3 0.332 4.389 3.960 0.161 0.000 0.317 205 G C -2.242 172.792 174.900 0.224 0.000 1.137 205 G CA -1.431 43.769 45.100 0.166 0.000 0.870 205 G HN 0.462 8.771 8.290 0.178 0.088 0.496 206 L N 1.675 123.036 121.223 0.229 0.000 2.375 206 L HA 0.599 5.303 4.340 0.363 -0.146 0.271 206 L C -1.197 175.881 176.870 0.346 0.000 1.107 206 L CA 0.052 55.082 54.840 0.317 0.000 0.806 206 L CB 2.067 44.291 42.059 0.276 0.000 1.146 206 L HN -0.606 7.689 8.230 0.187 0.048 0.447 207 V N -2.275 117.864 119.914 0.375 0.000 2.823 207 V HA 0.532 4.780 4.120 0.213 0.000 0.296 207 V C -2.647 173.465 176.094 0.030 0.000 1.250 207 V CA -3.220 59.220 62.300 0.233 0.000 0.939 207 V CB 2.602 34.560 31.823 0.225 0.000 1.062 207 V HN 0.872 9.213 8.190 0.422 0.102 0.433 208 P HA 0.429 4.433 4.420 -1.003 -0.186 0.277 208 P C 0.310 177.321 177.300 -0.481 0.000 1.276 208 P CA -1.012 61.609 63.100 -0.799 0.000 0.788 208 P CB 1.322 32.282 31.700 -1.234 0.000 1.114 209 V N -4.413 115.132 119.914 -0.614 0.000 3.596 209 V HA 0.238 4.328 4.120 -0.051 0.000 0.289 209 V C -0.173 175.821 176.094 -0.166 0.000 1.336 209 V CA -0.042 62.096 62.300 -0.270 0.000 1.137 209 V CB 0.013 31.687 31.823 -0.248 0.000 0.966 209 V HN -0.172 7.533 8.190 -0.809 0.000 0.428 210 G N -1.223 107.445 108.800 -0.219 0.000 3.159 210 G HA2 0.081 3.917 3.960 -0.207 0.000 0.232 210 G HA3 0.081 3.869 3.960 -0.287 0.000 0.232 210 G C -0.489 174.239 174.900 -0.287 0.000 1.116 210 G CA 0.116 45.076 45.100 -0.233 0.000 0.767 210 G HN 0.305 8.348 8.290 -0.296 0.069 0.547 211 F N -1.495 118.389 119.950 -0.109 0.000 2.838 211 F HA 0.275 4.977 4.527 0.292 0.000 0.329 211 F C -1.733 174.156 175.800 0.148 0.000 1.116 211 F CA -0.612 57.445 58.000 0.095 0.000 1.155 211 F CB 2.599 41.570 39.000 -0.049 0.000 1.106 211 F HN -0.809 7.493 8.300 0.085 0.049 0.538 212 V N -8.317 111.713 119.914 0.194 0.000 3.120 212 V HA 0.501 4.800 4.120 0.094 -0.122 0.303 212 V C -1.986 174.158 176.094 0.083 0.000 1.238 212 V CA -2.792 59.584 62.300 0.128 0.000 1.008 212 V CB 3.428 35.341 31.823 0.150 0.000 1.064 212 V HN -0.783 7.480 8.190 0.122 0.000 0.434 213 S N 0.457 116.180 115.700 0.038 0.000 2.536 213 S HA 0.326 4.821 4.470 0.042 0.000 0.298 213 S C -0.764 173.845 174.600 0.015 0.000 1.083 213 S CA -2.572 55.639 58.200 0.018 0.000 0.995 213 S CB 2.668 65.846 63.200 -0.036 0.000 1.058 213 S HN 0.505 8.707 8.310 0.015 0.116 0.488 214 I N 5.837 126.415 120.570 0.013 0.000 2.342 214 I HA 0.341 4.625 4.170 -0.028 -0.131 0.291 214 I C -0.810 175.294 176.117 -0.022 0.000 1.010 214 I CA -0.837 60.451 61.300 -0.020 0.000 1.308 214 I CB -0.686 37.288 38.000 -0.044 0.000 1.400 214 I HN 0.425 8.648 8.210 0.023 0.000 0.488 215 I N -0.843 119.702 120.570 -0.042 0.000 3.434 215 I HA 0.517 4.679 4.170 -0.013 0.000 0.317 215 I C -2.004 174.062 176.117 -0.085 0.000 1.230 215 I CA -2.572 58.716 61.300 -0.020 0.000 0.918 215 I CB 3.549 41.575 38.000 0.043 0.000 1.337 215 I HN 0.883 8.940 8.210 -0.064 0.114 0.482 216 D N -0.936 119.438 120.400 -0.044 0.000 2.563 216 D HA 0.052 4.465 4.640 -0.379 0.000 0.237 216 D C 0.204 176.603 176.300 0.165 0.000 1.282 216 D CA -0.372 53.567 54.000 -0.101 0.000 0.816 216 D CB -0.338 40.370 40.800 -0.154 0.000 1.066 216 D HN 0.354 8.730 8.370 0.009 0.000 0.501 217 I N -8.429 112.241 120.570 0.167 0.000 6.220 217 I HA -0.473 3.760 4.170 0.104 0.000 0.127 217 I C -1.655 174.532 176.117 0.116 0.000 1.787 217 I CA 1.305 62.691 61.300 0.144 0.000 2.227 217 I CB -2.524 35.564 38.000 0.145 0.000 3.387 217 I HN -0.395 7.833 8.210 0.119 0.053 0.224 218 A N 1.423 124.294 122.820 0.084 0.000 2.080 218 A HA 0.190 4.548 4.320 0.062 0.000 0.211 218 A C -0.070 177.530 177.584 0.027 0.000 1.708 218 A CA 1.465 53.534 52.037 0.053 0.000 0.825 218 A CB 1.723 20.743 19.000 0.034 0.000 1.261 218 A HN -0.045 8.295 8.150 0.070 -0.148 0.573 219 T N -4.902 109.655 114.554 0.005 0.000 2.802 219 T HA 0.060 4.397 4.350 -0.022 0.000 0.311 219 T C -0.252 174.398 174.700 -0.083 0.000 1.405 219 T CA -1.180 60.899 62.100 -0.034 0.000 1.016 219 T CB 1.874 70.714 68.868 -0.047 0.000 1.352 219 T HN -0.606 7.787 8.240 0.003 -0.151 0.498 220 G N -0.178 108.490 108.800 -0.219 0.000 2.726 220 G HA2 -0.316 3.153 3.960 -0.819 0.000 0.261 220 G HA3 -0.316 3.461 3.960 -0.304 0.000 0.261 220 G C -1.806 172.938 174.900 -0.261 0.000 1.352 220 G CA -0.169 44.662 45.100 -0.449 0.000 0.906 220 G HN -0.011 8.141 8.290 -0.230 0.000 0.566 221 Y N -1.249 119.037 120.300 -0.024 0.000 2.326 221 Y HA 0.136 4.669 4.550 -0.029 0.000 0.329 221 Y C -0.329 175.551 175.900 -0.033 0.000 0.973 221 Y CA -2.028 56.056 58.100 -0.027 0.000 1.162 221 Y CB -0.033 38.414 38.460 -0.021 0.000 1.147 221 Y HN 0.006 8.100 8.280 -0.310 0.000 0.456 222 A N 4.455 127.336 122.820 0.101 0.000 2.816 222 A HA -0.487 3.876 4.320 -0.006 -0.046 0.270 222 A C 0.530 178.112 177.584 -0.004 0.000 1.413 222 A CA 0.788 52.841 52.037 0.026 0.000 0.866 222 A CB -1.529 17.492 19.000 0.034 0.000 1.032 222 A HN 1.082 9.293 8.150 0.100 0.000 0.642 223 T N -3.151 111.393 114.554 -0.016 0.000 3.978 223 T HA -0.485 3.830 4.350 -0.059 0.000 0.339 223 T C 0.760 175.438 174.700 -0.036 0.000 0.764 223 T CA 0.909 62.983 62.100 -0.042 0.000 1.874 223 T CB -1.082 67.756 68.868 -0.051 0.000 1.901 223 T HN 0.322 8.527 8.240 -0.007 0.031 0.814 224 G N -1.319 107.471 108.800 -0.016 0.000 2.225 224 G HA2 -0.491 3.474 3.960 0.008 0.000 0.264 224 G HA3 -0.491 3.456 3.960 -0.023 0.000 0.264 224 G C -1.110 173.784 174.900 -0.010 0.000 1.060 224 G CA 0.023 45.117 45.100 -0.010 0.000 0.833 224 G HN 0.015 8.159 8.290 0.005 0.149 0.498 225 N N -1.160 117.535 118.700 -0.008 0.000 2.405 225 N HA 0.112 4.843 4.740 -0.015 0.000 0.285 225 N C -2.089 173.416 175.510 -0.008 0.000 1.262 225 N CA -1.009 52.032 53.050 -0.016 0.000 0.773 225 N CB 3.902 42.370 38.487 -0.031 0.000 1.490 225 N HN -0.103 8.165 8.380 -0.001 0.112 0.486 226 D N 0.257 120.650 120.400 -0.011 0.000 2.264 226 D HA 0.196 4.839 4.640 0.006 0.000 0.249 226 D C 0.583 176.877 176.300 -0.010 0.000 1.070 226 D CA -0.971 53.027 54.000 -0.003 0.000 0.912 226 D CB 2.461 43.261 40.800 0.000 0.000 1.193 226 D HN 0.108 8.469 8.370 -0.016 0.000 0.427 227 V N 4.901 124.821 119.914 0.011 0.000 2.324 227 V HA -0.393 3.829 4.120 -0.037 -0.124 0.250 227 V C 1.017 177.099 176.094 -0.021 0.000 1.060 227 V CA 3.351 65.655 62.300 0.007 0.000 1.042 227 V CB 0.423 32.311 31.823 0.108 0.000 0.650 227 V HN 0.255 8.462 8.190 0.028 0.000 0.450 228 I N -2.725 117.860 120.570 0.025 0.000 2.394 228 I HA -0.365 3.813 4.170 0.014 0.000 0.251 228 I C 1.491 177.589 176.117 -0.033 0.000 1.136 228 I CA 3.123 64.433 61.300 0.016 0.000 1.425 228 I CB -0.676 37.356 38.000 0.054 0.000 1.079 228 I HN -0.342 7.892 8.210 0.043 0.002 0.425 229 E N -1.323 118.858 120.200 -0.032 0.000 2.285 229 E HA -0.239 4.088 4.350 -0.038 0.000 0.194 229 E C 2.055 178.614 176.600 -0.069 0.000 0.997 229 E CA 2.740 59.115 56.400 -0.042 0.000 0.845 229 E CB -0.482 29.200 29.700 -0.030 0.000 0.782 229 E HN -0.707 7.497 8.360 -0.019 0.144 0.491 230 D N -1.447 118.901 120.400 -0.087 0.000 2.333 230 D HA -0.004 4.576 4.640 -0.101 0.000 0.208 230 D C 1.593 177.795 176.300 -0.163 0.000 0.984 230 D CA 1.815 55.745 54.000 -0.116 0.000 0.873 230 D CB -0.042 40.687 40.800 -0.119 0.000 0.935 230 D HN 0.041 8.203 8.370 -0.078 0.161 0.521 231 I N 0.585 121.042 120.570 -0.187 0.000 2.130 231 I HA -0.426 3.553 4.170 -0.319 0.000 0.234 231 I C 1.302 177.294 176.117 -0.208 0.000 1.067 231 I CA 3.838 64.975 61.300 -0.272 0.000 1.339 231 I CB 0.184 37.967 38.000 -0.361 0.000 1.073 231 I HN -0.501 7.456 8.210 -0.152 0.162 0.405 232 K N -0.617 119.693 120.400 -0.150 0.000 2.173 232 K HA -0.354 3.903 4.320 -0.105 0.000 0.207 232 K C 1.668 178.210 176.600 -0.097 0.000 1.046 232 K CA 2.948 59.173 56.287 -0.103 0.000 0.929 232 K CB -0.980 31.483 32.500 -0.061 0.000 0.720 232 K HN -0.625 7.547 8.250 -0.130 0.000 0.453 233 S N -1.536 114.103 115.700 -0.103 0.000 2.368 233 S HA -0.303 4.122 4.470 -0.076 0.000 0.226 233 S C 1.027 175.567 174.600 -0.101 0.000 1.044 233 S CA 3.755 61.899 58.200 -0.093 0.000 1.062 233 S CB 0.302 63.443 63.200 -0.097 0.000 0.931 233 S HN -0.372 7.772 8.310 -0.109 0.100 0.440 234 V N -6.485 113.353 119.914 -0.127 0.000 3.506 234 V HA 0.070 4.122 4.120 -0.113 0.000 0.263 234 V C -0.595 175.422 176.094 -0.129 0.000 1.203 234 V CA 0.046 62.267 62.300 -0.131 0.000 1.133 234 V CB 1.151 32.882 31.823 -0.154 0.000 0.802 234 V HN -0.449 7.567 8.190 -0.148 0.085 0.459 235 N N -2.034 116.590 118.700 -0.127 0.000 2.738 235 N HA -0.453 4.243 4.740 -0.099 -0.016 0.249 235 N C -0.585 174.856 175.510 -0.116 0.000 1.047 235 N CA 1.255 54.242 53.050 -0.105 0.000 0.707 235 N CB -2.082 36.359 38.487 -0.078 0.000 0.937 235 N HN -0.081 8.112 8.380 -0.134 0.106 0.545 236 L N -3.983 117.143 121.223 -0.162 0.000 2.426 236 L HA 0.281 4.514 4.340 -0.179 0.000 0.271 236 L C -1.764 175.074 176.870 -0.053 0.000 1.169 236 L CA -1.173 53.567 54.840 -0.167 0.000 0.836 236 L CB -0.386 41.532 42.059 -0.235 0.000 1.112 236 L HN -0.924 7.184 8.230 -0.205 0.000 0.465 237 P HA 0.157 4.653 4.420 0.127 0.000 0.274 237 P C -0.730 176.739 177.300 0.281 0.000 1.231 237 P CA -0.970 62.203 63.100 0.121 0.000 0.790 237 P CB 0.510 32.279 31.700 0.115 0.000 0.951 238 T N -0.761 113.969 114.554 0.293 0.000 2.616 238 T HA -0.187 4.462 4.350 0.306 -0.115 0.327 238 T C 1.405 176.302 174.700 0.328 0.000 1.049 238 T CA 0.675 62.936 62.100 0.268 0.000 1.022 238 T CB 0.721 69.670 68.868 0.135 0.000 1.009 238 T HN -0.151 8.224 8.240 0.226 0.000 0.535 239 V N 2.029 122.094 119.914 0.252 0.000 2.302 239 V HA -0.356 4.021 4.120 0.428 0.000 0.243 239 V C 1.094 177.241 176.094 0.088 0.000 1.036 239 V CA 4.222 66.661 62.300 0.232 0.000 1.020 239 V CB -0.014 31.858 31.823 0.082 0.000 0.657 239 V HN -0.012 8.277 8.190 0.164 0.000 0.453 240 Q N -1.586 118.230 119.800 0.028 0.000 2.436 240 Q HA -0.291 4.021 4.340 -0.046 0.000 0.209 240 Q C 1.104 177.127 176.000 0.039 0.000 0.965 240 Q CA 2.779 58.579 55.803 -0.005 0.000 0.910 240 Q CB -1.013 27.713 28.738 -0.020 0.000 0.980 240 Q HN 0.381 8.665 8.270 0.023 0.000 0.491 241 E N -1.787 118.476 120.200 0.105 0.000 2.127 241 E HA -0.155 4.248 4.350 0.087 0.000 0.191 241 E C 0.634 177.352 176.600 0.196 0.000 0.964 241 E CA 1.888 58.366 56.400 0.130 0.000 0.832 241 E CB -0.151 29.634 29.700 0.141 0.000 0.790 241 E HN -0.423 7.936 8.360 0.138 0.084 0.465 242 W N 0.648 121.979 121.300 0.051 0.000 2.378 242 W HA -0.243 4.448 4.660 0.052 0.000 0.313 242 W C 1.779 178.323 176.519 0.042 0.000 1.197 242 W CA 2.208 59.586 57.345 0.054 0.000 1.304 242 W CB 0.234 29.737 29.460 0.072 0.000 1.148 242 W HN 0.210 8.491 8.180 0.384 0.129 0.494 243 K N -1.624 118.641 120.400 -0.226 0.000 2.280 243 K HA -0.423 3.492 4.320 -0.674 0.000 0.202 243 K C 2.270 178.764 176.600 -0.178 0.000 1.047 243 K CA 2.599 58.647 56.287 -0.398 0.000 0.942 243 K CB -0.711 31.584 32.500 -0.342 0.000 0.739 243 K HN 0.180 8.295 8.250 -0.045 0.108 0.457 244 S N -1.908 113.755 115.700 -0.061 0.000 2.413 244 S HA -0.292 4.157 4.470 -0.035 0.000 0.237 244 S C 0.197 174.782 174.600 -0.025 0.000 1.044 244 S CA 2.244 60.431 58.200 -0.022 0.000 1.024 244 S CB 0.289 63.506 63.200 0.027 0.000 0.829 244 S HN -0.147 8.079 8.310 -0.009 0.078 0.475 245 N N -3.027 115.658 118.700 -0.026 0.000 3.429 245 N HA -0.028 4.690 4.740 -0.036 0.000 0.221 245 N C -1.559 173.957 175.510 0.010 0.000 1.195 245 N CA 0.494 53.538 53.050 -0.010 0.000 0.938 245 N CB 1.024 39.527 38.487 0.028 0.000 1.609 245 N HN -0.750 7.585 8.380 -0.032 0.027 0.704 246 I N 2.476 123.024 120.570 -0.037 0.000 2.163 246 I HA -0.330 3.841 4.170 0.003 0.000 0.243 246 I C 0.422 176.601 176.117 0.103 0.000 1.085 246 I CA 1.076 62.382 61.300 0.009 0.000 1.347 246 I CB 0.540 38.520 38.000 -0.032 0.000 1.044 246 I HN 0.239 8.407 8.210 -0.070 0.000 0.408 247 A N 0.085 122.945 122.820 0.067 0.000 2.504 247 A HA -0.193 4.173 4.320 0.077 0.000 0.280 247 A C -0.296 177.361 177.584 0.122 0.000 1.125 247 A CA 1.271 53.354 52.037 0.077 0.000 0.873 247 A CB -0.775 18.252 19.000 0.044 0.000 0.997 247 A HN -0.251 7.919 8.150 0.034 0.000 0.542 248 R N 2.022 122.625 120.500 0.171 0.000 3.123 248 R HA 0.116 4.606 4.340 0.250 0.000 0.268 248 R C -2.450 174.070 176.300 0.366 0.000 0.962 248 R CA -0.463 55.795 56.100 0.263 0.000 0.826 248 R CB 2.469 32.924 30.300 0.259 0.000 1.532 248 R HN 0.092 8.460 8.270 0.165 0.000 0.445 249 Y N -0.953 119.390 120.300 0.072 0.000 2.337 249 Y HA 0.246 4.830 4.550 0.056 0.000 0.318 249 Y C -2.344 173.572 175.900 0.025 0.000 1.258 249 Y CA -0.881 57.248 58.100 0.048 0.000 1.132 249 Y CB 0.850 39.332 38.460 0.037 0.000 1.307 249 Y HN -0.078 8.466 8.280 0.439 0.000 0.428 250 K N 3.700 123.983 120.400 -0.195 0.000 2.164 250 K HA 0.397 4.457 4.320 -0.434 0.000 0.258 250 K C -1.072 175.373 176.600 -0.259 0.000 0.951 250 K CA -0.531 55.577 56.287 -0.297 0.000 0.844 250 K CB 1.047 33.431 32.500 -0.195 0.000 1.099 250 K HN 0.260 8.483 8.250 -0.045 0.000 0.435 251 A N 3.983 126.633 122.820 -0.283 0.000 2.299 251 A HA 0.356 4.608 4.320 -0.113 0.000 0.332 251 A C -1.101 176.413 177.584 -0.117 0.000 1.131 251 A CA -0.375 51.562 52.037 -0.167 0.000 0.844 251 A CB 0.548 19.450 19.000 -0.164 0.000 1.251 251 A HN 0.381 8.337 8.150 -0.323 0.000 0.486 252 S N -0.582 115.073 115.700 -0.076 0.000 2.541 252 S HA 0.133 4.557 4.470 -0.077 0.000 0.280 252 S C -1.392 173.180 174.600 -0.046 0.000 1.112 252 S CA -0.168 57.993 58.200 -0.065 0.000 0.925 252 S CB 0.968 64.132 63.200 -0.061 0.000 1.067 252 S HN -0.143 8.134 8.310 -0.056 0.000 0.479 253 N N 4.183 122.856 118.700 -0.045 0.000 2.508 253 N HA -0.033 4.690 4.740 -0.029 0.000 0.264 253 N C -0.302 175.191 175.510 -0.029 0.000 1.216 253 N CA 0.221 53.251 53.050 -0.034 0.000 0.943 253 N CB 0.779 39.245 38.487 -0.034 0.000 1.113 253 N HN 0.051 8.399 8.380 -0.052 0.000 0.447 254 I N 1.544 122.101 120.570 -0.021 0.000 2.396 254 I HA 0.026 4.185 4.170 -0.018 0.000 0.289 254 I C -0.244 175.862 176.117 -0.019 0.000 1.056 254 I CA 0.379 61.669 61.300 -0.017 0.000 1.365 254 I CB 0.290 38.284 38.000 -0.011 0.000 1.407 254 I HN 0.058 8.257 8.210 -0.018 0.000 0.509 255 S N 7.560 123.248 115.700 -0.021 0.000 2.592 255 S HA 0.127 4.585 4.470 -0.019 0.000 0.275 255 S C -1.503 173.084 174.600 -0.021 0.000 1.169 255 S CA -0.515 57.672 58.200 -0.022 0.000 0.958 255 S CB 1.650 64.833 63.200 -0.028 0.000 1.095 255 S HN 0.367 8.665 8.310 -0.021 0.000 0.471 256 L N 4.770 125.983 121.223 -0.018 0.000 2.365 256 L HA 0.469 4.799 4.340 -0.017 0.000 0.273 256 L C -0.560 176.299 176.870 -0.018 0.000 1.000 256 L CA 0.249 55.080 54.840 -0.016 0.000 0.819 256 L CB 1.265 43.318 42.059 -0.011 0.000 1.284 256 L HN 0.304 8.524 8.230 -0.016 0.000 0.418 257 G N 3.604 112.393 108.800 -0.019 0.000 2.462 257 G HA2 0.193 4.141 3.960 -0.021 0.000 0.319 257 G HA3 0.193 4.139 3.960 -0.024 0.000 0.319 257 G C -0.288 174.602 174.900 -0.016 0.000 1.171 257 G CA -0.718 44.370 45.100 -0.020 0.000 0.920 257 G HN 0.153 8.432 8.290 -0.019 0.000 0.499 258 S N 0.822 116.512 115.700 -0.016 0.000 2.945 258 S HA 0.146 4.609 4.470 -0.012 0.000 0.227 258 S C -1.203 173.389 174.600 -0.015 0.000 1.353 258 S CA 0.535 58.727 58.200 -0.014 0.000 1.236 258 S CB -0.731 62.461 63.200 -0.014 0.000 1.069 258 S HN 0.254 8.553 8.310 -0.018 0.000 0.509 259 V N 2.013 121.918 119.914 -0.015 0.000 2.739 259 V HA 0.094 4.206 4.120 -0.013 0.000 0.293 259 V C -1.378 174.709 176.094 -0.011 0.000 1.199 259 V CA -0.225 62.066 62.300 -0.015 0.000 0.931 259 V CB 2.511 34.322 31.823 -0.021 0.000 1.052 259 V HN -0.672 7.437 8.190 -0.014 0.074 0.441 260 E N 0.000 120.196 120.200 -0.007 0.000 2.725 260 E HA 0.000 4.351 4.350 0.001 0.000 0.291 260 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 260 E CB 0.000 29.701 29.700 0.002 0.000 0.812 260 E HN 0.000 8.356 8.360 -0.007 0.000 0.440