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 1iqt_1_A DATA FIRST_RESID 183 DATA SEQUENCE KIFVGGLSPD TPEEKIREYF GGFGEVESIE LPMDNKTNKR RGFCFITFKE DATA SEQUENCE EEPVKKIMEK KYHNVGLSKC EIKVA 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 183 K HA 0.000 3.810 4.320 -0.849 0.000 0.000 183 K C 0.000 176.381 176.600 -0.365 0.000 0.000 183 K CA 0.000 56.031 56.287 -0.427 0.000 0.000 183 K CB 0.000 32.363 32.500 -0.228 0.000 0.000 184 I N -4.403 115.861 120.570 -0.509 0.000 3.239 184 I HA 0.906 4.891 4.170 -0.290 0.011 0.314 184 I C -2.586 173.200 176.117 -0.553 0.000 1.126 184 I CA -2.340 58.720 61.300 -0.401 0.000 0.973 184 I CB 4.520 42.328 38.000 -0.321 0.000 1.252 184 I HN 0.792 8.470 8.210 -0.713 0.104 0.463 185 F N 0.332 119.770 119.950 -0.853 0.000 2.547 185 F HA 0.532 4.314 4.527 -1.419 -0.107 0.316 185 F C -2.819 172.611 175.800 -0.616 0.000 1.121 185 F CA -2.974 54.202 58.000 -1.374 0.000 0.911 185 F CB 2.894 40.326 39.000 -2.613 0.000 1.179 185 F HN -0.183 7.705 8.300 -0.508 0.107 0.443 186 V N 3.643 123.420 119.914 -0.228 0.000 2.769 186 V HA 0.767 4.851 4.120 -0.379 -0.191 0.312 186 V C -0.095 176.077 176.094 0.129 0.000 1.058 186 V CA -2.251 59.936 62.300 -0.188 0.000 0.952 186 V CB 3.032 34.880 31.823 0.043 0.000 1.019 186 V HN 0.852 8.967 8.190 0.075 0.120 0.445 187 G N 1.796 110.640 108.800 0.073 0.000 3.820 187 G HA2 0.272 4.601 3.960 0.616 0.000 0.293 187 G HA3 0.272 4.502 3.960 0.259 -0.115 0.293 187 G C -0.227 174.814 174.900 0.234 0.000 1.152 187 G CA -0.690 44.601 45.100 0.319 0.000 0.921 187 G HN 0.056 8.314 8.290 -0.038 0.009 0.544 188 G N 0.351 109.276 108.800 0.208 0.000 2.408 188 G HA2 -0.140 3.893 3.960 0.121 0.000 0.215 188 G HA3 -0.140 3.907 3.960 0.143 0.000 0.215 188 G C -0.029 174.963 174.900 0.153 0.000 1.156 188 G CA 0.152 45.343 45.100 0.152 0.000 0.793 188 G HN -0.575 7.739 8.290 0.225 0.111 0.535 189 L N -3.597 117.745 121.223 0.199 0.000 4.204 189 L HA -0.398 4.041 4.340 0.165 0.000 0.486 189 L C -0.639 176.289 176.870 0.097 0.000 1.072 189 L CA 0.268 55.199 54.840 0.152 0.000 0.798 189 L CB -3.095 39.044 42.059 0.132 0.000 1.766 189 L HN -0.659 7.731 8.230 0.266 0.000 0.877 190 S N -1.225 114.532 115.700 0.095 0.000 2.608 190 S HA 0.079 4.585 4.470 0.058 0.000 0.261 190 S C -0.334 174.299 174.600 0.055 0.000 1.314 190 S CA -1.748 56.492 58.200 0.067 0.000 0.992 190 S CB 0.296 63.536 63.200 0.066 0.000 0.935 190 S HN -0.547 7.802 8.310 0.113 0.028 0.564 191 P HA -0.075 4.362 4.420 0.028 0.000 0.219 191 P C -1.370 175.952 177.300 0.036 0.000 1.146 191 P CA 1.160 64.280 63.100 0.032 0.000 0.808 191 P CB 0.216 31.932 31.700 0.026 0.000 0.779 192 D N -2.886 117.540 120.400 0.044 0.000 2.470 192 D HA -0.016 4.651 4.640 0.045 0.000 0.233 192 D C -0.933 175.403 176.300 0.060 0.000 1.372 192 D CA -1.259 52.769 54.000 0.046 0.000 0.994 192 D CB -0.459 40.364 40.800 0.037 0.000 1.377 192 D HN -0.552 7.818 8.370 0.046 0.029 0.586 193 T N 4.399 118.996 114.554 0.071 0.000 2.738 193 T HA 0.008 4.418 4.350 0.100 0.000 0.277 193 T C -0.790 173.962 174.700 0.087 0.000 0.981 193 T CA -0.641 61.513 62.100 0.089 0.000 1.211 193 T CB 0.127 69.050 68.868 0.093 0.000 0.932 193 T HN 0.224 8.505 8.240 0.068 0.000 0.522 194 P HA -0.098 4.364 4.420 0.070 0.000 0.238 194 P C 0.130 177.498 177.300 0.113 0.000 1.649 194 P CA -0.249 62.904 63.100 0.088 0.000 0.960 194 P CB -1.519 30.229 31.700 0.080 0.000 1.911 195 E N 2.280 122.543 120.200 0.105 0.000 2.072 195 E HA -0.636 3.796 4.350 0.137 0.000 0.218 195 E C 1.921 178.597 176.600 0.127 0.000 1.051 195 E CA 4.797 61.268 56.400 0.118 0.000 0.880 195 E CB -0.174 29.578 29.700 0.087 0.000 0.783 195 E HN 0.496 8.829 8.360 0.089 0.080 0.473 196 E N -2.015 118.242 120.200 0.095 0.000 2.114 196 E HA -0.314 4.089 4.350 0.088 0.000 0.199 196 E C 2.719 179.380 176.600 0.102 0.000 1.008 196 E CA 3.161 59.613 56.400 0.087 0.000 0.810 196 E CB -0.662 29.075 29.700 0.062 0.000 0.739 196 E HN 0.438 8.846 8.360 0.080 0.000 0.456 197 K N -1.149 119.312 120.400 0.101 0.000 2.228 197 K HA -0.138 4.232 4.320 0.082 0.000 0.202 197 K C 2.567 179.270 176.600 0.171 0.000 1.051 197 K CA 1.830 58.178 56.287 0.101 0.000 0.960 197 K CB -0.432 32.109 32.500 0.068 0.000 0.743 197 K HN -0.465 7.750 8.250 0.093 0.091 0.458 198 I N 1.331 122.041 120.570 0.233 0.000 2.142 198 I HA -0.486 4.012 4.170 0.546 0.000 0.240 198 I C 1.107 177.495 176.117 0.452 0.000 1.078 198 I CA 2.269 63.829 61.300 0.434 0.000 1.343 198 I CB 0.077 38.285 38.000 0.347 0.000 1.046 198 I HN 0.619 8.662 8.210 0.187 0.280 0.405 199 R N -0.510 120.168 120.500 0.296 0.000 2.117 199 R HA -0.528 4.033 4.340 0.279 -0.054 0.243 199 R C 2.171 178.583 176.300 0.187 0.000 1.143 199 R CA 3.635 59.877 56.100 0.236 0.000 0.968 199 R CB -0.291 30.102 30.300 0.155 0.000 0.863 199 R HN 0.469 8.766 8.270 0.235 0.114 0.444 200 E N -3.012 117.287 120.200 0.165 0.000 2.085 200 E HA -0.379 4.018 4.350 0.078 0.000 0.194 200 E C 2.050 178.748 176.600 0.162 0.000 0.994 200 E CA 3.134 59.608 56.400 0.124 0.000 0.801 200 E CB -0.183 29.581 29.700 0.107 0.000 0.743 200 E HN -0.510 7.861 8.360 0.166 0.088 0.453 201 Y N -0.730 119.574 120.300 0.006 0.000 2.226 201 Y HA -0.211 4.271 4.550 -0.113 0.000 0.281 201 Y C 1.941 177.885 175.900 0.075 0.000 1.107 201 Y CA 2.928 60.979 58.100 -0.082 0.000 1.109 201 Y CB 0.484 38.788 38.460 -0.260 0.000 1.047 201 Y HN -0.621 7.739 8.280 0.304 0.102 0.494 202 F N -2.365 117.781 119.950 0.326 0.000 2.043 202 F HA -0.438 4.195 4.527 0.176 0.000 0.297 202 F C 2.529 178.320 175.800 -0.015 0.000 1.121 202 F CA 4.461 62.575 58.000 0.190 0.000 1.199 202 F CB -0.773 38.390 39.000 0.272 0.000 0.968 202 F HN -0.092 8.296 8.300 0.148 0.000 0.478 203 G N -3.836 105.088 108.800 0.206 0.000 2.499 203 G HA2 -0.371 3.708 3.960 -0.109 0.000 0.221 203 G HA3 -0.371 3.705 3.960 0.075 -0.071 0.221 203 G C 0.771 175.640 174.900 -0.051 0.000 1.109 203 G CA 1.711 46.821 45.100 0.016 0.000 0.749 203 G HN -0.417 8.022 8.290 0.363 0.069 0.568 204 G N -0.041 108.733 108.800 -0.044 0.000 2.404 204 G HA2 -0.137 3.729 3.960 -0.157 0.000 0.215 204 G HA3 -0.137 3.759 3.960 -0.303 -0.118 0.215 204 G C 1.218 175.938 174.900 -0.300 0.000 1.174 204 G CA 0.586 45.563 45.100 -0.205 0.000 0.780 204 G HN -0.481 7.715 8.290 0.040 0.118 0.537 205 F N 0.572 120.324 119.950 -0.331 0.000 2.250 205 F HA -0.336 4.035 4.527 -0.260 0.000 0.301 205 F C -0.049 175.584 175.800 -0.278 0.000 1.077 205 F CA 2.470 60.288 58.000 -0.305 0.000 1.348 205 F CB 0.468 39.268 39.000 -0.332 0.000 1.040 205 F HN -0.472 7.820 8.300 0.149 0.097 0.509 206 G N -4.462 104.244 108.800 -0.158 0.000 2.498 206 G HA2 0.090 3.978 3.960 -0.119 0.000 0.301 206 G HA3 0.090 3.941 3.960 -0.181 0.000 0.301 206 G C -2.890 171.884 174.900 -0.210 0.000 1.577 206 G CA -0.458 44.536 45.100 -0.177 0.000 0.868 206 G HN -0.798 7.251 8.290 -0.175 0.136 0.599 207 E N 1.512 121.650 120.200 -0.103 0.000 2.604 207 E HA -0.340 3.989 4.350 -0.034 0.000 0.267 207 E C -1.658 174.925 176.600 -0.029 0.000 0.970 207 E CA 0.780 57.152 56.400 -0.048 0.000 0.956 207 E CB 0.602 30.296 29.700 -0.010 0.000 0.939 207 E HN 0.055 8.369 8.360 -0.077 0.000 0.465 208 V N 2.451 122.399 119.914 0.056 0.000 2.617 208 V HA -0.088 4.275 4.120 0.405 0.000 0.298 208 V C -0.457 175.754 176.094 0.195 0.000 1.048 208 V CA -0.526 61.919 62.300 0.241 0.000 0.964 208 V CB 1.014 33.015 31.823 0.297 0.000 1.004 208 V HN 0.074 8.297 8.190 0.055 0.000 0.466 209 E N 5.973 126.306 120.200 0.223 0.000 2.045 209 E HA -0.018 4.391 4.350 0.098 0.000 0.190 209 E C -0.021 176.637 176.600 0.098 0.000 0.968 209 E CA 1.486 57.961 56.400 0.124 0.000 0.813 209 E CB 1.629 31.393 29.700 0.107 0.000 0.780 209 E HN 0.094 8.654 8.360 0.333 0.000 0.455 210 S N -3.804 111.951 115.700 0.091 0.000 2.596 210 S HA 0.285 4.794 4.470 0.065 0.000 0.270 210 S C -1.844 172.774 174.600 0.029 0.000 1.155 210 S CA -0.400 57.833 58.200 0.054 0.000 0.827 210 S CB 2.768 65.984 63.200 0.025 0.000 1.130 210 S HN -0.436 7.936 8.310 0.103 0.000 0.467 211 I N -2.914 117.668 120.570 0.020 0.000 3.573 211 I HA 0.264 4.464 4.170 -0.072 -0.073 0.285 211 I C -1.708 174.396 176.117 -0.021 0.000 1.203 211 I CA -2.627 58.663 61.300 -0.017 0.000 1.033 211 I CB 2.875 40.887 38.000 0.020 0.000 1.348 211 I HN 0.162 8.391 8.210 0.031 0.000 0.525 212 E N -1.083 119.111 120.200 -0.010 0.000 2.335 212 E HA 0.229 4.578 4.350 -0.003 0.000 0.280 212 E C -2.395 174.248 176.600 0.071 0.000 0.918 212 E CA -1.340 55.070 56.400 0.015 0.000 0.765 212 E CB 2.821 32.528 29.700 0.010 0.000 1.218 212 E HN -0.084 8.212 8.360 -0.023 0.050 0.425 213 L N 2.298 123.559 121.223 0.063 0.000 2.341 213 L HA 0.430 4.862 4.340 0.153 0.000 0.267 213 L C -1.369 175.583 176.870 0.136 0.000 1.022 213 L CA -2.686 52.221 54.840 0.111 0.000 0.844 213 L CB 0.028 42.130 42.059 0.070 0.000 1.436 213 L HN 0.008 8.255 8.230 0.028 0.000 0.483 214 P HA 0.006 4.657 4.420 0.302 -0.051 0.271 214 P C -0.950 176.364 177.300 0.024 0.000 1.233 214 P CA -0.310 62.870 63.100 0.133 0.000 0.789 214 P CB 0.395 32.125 31.700 0.051 0.000 0.951 215 M N -0.942 118.638 119.600 -0.035 0.000 2.036 215 M HA -0.037 4.416 4.480 -0.045 0.000 0.276 215 M C -0.982 175.285 176.300 -0.055 0.000 1.262 215 M CA 0.511 55.778 55.300 -0.056 0.000 1.097 215 M CB 0.314 32.864 32.600 -0.083 0.000 1.386 215 M HN 0.148 8.389 8.290 -0.082 0.000 0.482 216 D N -0.653 119.718 120.400 -0.049 0.000 2.511 216 D HA 0.060 4.679 4.640 -0.035 0.000 0.283 216 D C 0.544 176.816 176.300 -0.047 0.000 1.198 216 D CA 0.156 54.132 54.000 -0.040 0.000 1.097 216 D CB 2.158 42.939 40.800 -0.031 0.000 1.160 216 D HN 0.000 8.340 8.370 -0.050 0.000 0.589 217 N N -1.837 116.841 118.700 -0.037 0.000 3.600 217 N HA -0.433 4.289 4.740 -0.030 0.000 0.201 217 N C -0.859 174.626 175.510 -0.042 0.000 0.245 217 N CA 2.318 55.346 53.050 -0.037 0.000 2.387 217 N CB -0.121 38.342 38.487 -0.041 0.000 1.323 217 N HN 0.051 8.413 8.380 -0.031 0.000 0.383 218 K N -3.136 117.231 120.400 -0.056 0.000 3.239 218 K HA -0.345 3.925 4.320 -0.084 0.000 0.270 218 K C -1.483 175.088 176.600 -0.049 0.000 1.083 218 K CA 0.863 57.112 56.287 -0.063 0.000 0.782 218 K CB -1.885 30.583 32.500 -0.055 0.000 1.290 218 K HN 0.332 8.526 8.250 -0.063 0.018 0.474 219 T N -5.257 109.269 114.554 -0.046 0.000 4.003 219 T HA 0.145 4.475 4.350 -0.033 0.000 0.239 219 T C -0.805 173.874 174.700 -0.035 0.000 0.992 219 T CA -1.010 61.068 62.100 -0.035 0.000 1.317 219 T CB 0.167 69.017 68.868 -0.029 0.000 0.940 219 T HN -0.145 8.064 8.240 -0.051 0.000 0.593 220 N N -0.798 117.877 118.700 -0.041 0.000 3.085 220 N HA -0.026 4.696 4.740 -0.029 0.000 0.270 220 N C -1.216 174.272 175.510 -0.036 0.000 1.319 220 N CA 0.131 53.159 53.050 -0.036 0.000 1.379 220 N CB 0.429 38.891 38.487 -0.041 0.000 0.903 220 N HN -0.105 8.245 8.380 -0.049 0.000 1.080 221 K N 0.758 121.130 120.400 -0.046 0.000 2.306 221 K HA 0.239 4.542 4.320 -0.030 0.000 0.236 221 K C -0.929 175.636 176.600 -0.058 0.000 1.013 221 K CA -0.578 55.685 56.287 -0.041 0.000 0.857 221 K CB 1.595 34.076 32.500 -0.033 0.000 1.214 221 K HN -0.335 7.882 8.250 -0.056 0.000 0.449 222 R N 2.049 122.522 120.500 -0.044 0.000 2.878 222 R HA -0.034 4.268 4.340 -0.064 0.000 0.239 222 R C -0.801 175.451 176.300 -0.081 0.000 1.515 222 R CA 0.381 56.449 56.100 -0.053 0.000 1.210 222 R CB -0.909 29.380 30.300 -0.019 0.000 1.209 222 R HN 0.168 8.422 8.270 -0.027 0.000 0.610 223 R N 3.845 124.242 120.500 -0.171 0.000 2.687 223 R HA 0.193 4.407 4.340 -0.211 0.000 0.264 223 R C -1.336 174.523 176.300 -0.735 0.000 1.715 223 R CA -0.773 55.137 56.100 -0.317 0.000 1.633 223 R CB 0.564 30.741 30.300 -0.205 0.000 1.353 223 R HN -0.173 7.964 8.270 -0.175 0.028 0.653 224 G N 1.645 110.072 108.800 -0.622 0.000 2.544 224 G HA2 0.334 3.746 3.960 -0.913 0.000 0.313 224 G HA3 0.334 4.094 3.960 -0.333 0.000 0.313 224 G C -2.205 172.416 174.900 -0.466 0.000 1.316 224 G CA -0.667 44.037 45.100 -0.660 0.000 0.944 224 G HN -0.322 7.762 8.290 -0.343 0.000 0.489 225 F N -1.603 118.421 119.950 0.123 0.000 3.262 225 F HA 0.816 5.506 4.527 0.272 0.000 0.327 225 F C -2.312 173.652 175.800 0.274 0.000 1.206 225 F CA -3.567 54.598 58.000 0.276 0.000 0.930 225 F CB 1.195 40.456 39.000 0.436 0.000 1.513 225 F HN -0.281 7.636 8.300 -0.639 0.000 0.519 226 C N -1.582 118.163 119.300 0.742 0.000 2.607 226 C HA 0.364 5.041 4.460 0.450 0.054 0.350 226 C C -1.604 173.669 174.990 0.472 0.000 1.101 226 C CA -1.270 58.039 59.018 0.486 0.000 1.282 226 C CB 2.570 30.470 27.740 0.268 0.000 1.825 226 C HN 0.259 8.966 8.230 0.796 0.000 0.460 227 F N 3.041 122.982 119.950 -0.015 0.000 2.355 227 F HA 0.789 5.359 4.527 -0.103 -0.105 0.340 227 F C -0.462 175.189 175.800 -0.249 0.000 1.067 227 F CA -2.585 55.331 58.000 -0.140 0.000 1.116 227 F CB 2.547 41.432 39.000 -0.191 0.000 1.582 227 F HN 0.496 9.046 8.300 0.509 0.055 0.512 228 I N -3.343 117.122 120.570 -0.175 0.000 2.741 228 I HA 0.116 4.140 4.170 -0.195 0.029 0.288 228 I C -2.316 173.438 176.117 -0.605 0.000 1.482 228 I CA -0.245 60.836 61.300 -0.364 0.000 1.050 228 I CB 4.690 42.362 38.000 -0.547 0.000 1.388 228 I HN 0.372 8.491 8.210 -0.152 0.000 0.428 229 T N 4.931 119.224 114.554 -0.434 0.000 2.859 229 T HA 0.437 4.442 4.350 -0.575 0.000 0.281 229 T C -0.829 173.676 174.700 -0.325 0.000 1.005 229 T CA -2.269 59.567 62.100 -0.440 0.000 1.025 229 T CB 1.647 70.418 68.868 -0.162 0.000 0.977 229 T HN 0.421 8.416 8.240 -0.235 0.103 0.458 230 F N 5.073 125.022 119.950 -0.001 0.000 2.982 230 F HA 0.198 4.808 4.527 0.019 -0.072 0.227 230 F C 0.129 175.938 175.800 0.015 0.000 1.432 230 F CA -1.546 56.462 58.000 0.013 0.000 0.946 230 F CB 1.390 40.400 39.000 0.017 0.000 1.994 230 F HN 0.273 8.408 8.300 -0.275 0.000 0.462 231 K N 0.542 121.102 120.400 0.267 0.000 2.537 231 K HA 0.009 4.394 4.320 0.108 0.000 0.216 231 K C 1.158 177.820 176.600 0.104 0.000 1.349 231 K CA 0.309 56.676 56.287 0.134 0.000 0.841 231 K CB 0.157 32.718 32.500 0.101 0.000 1.659 231 K HN 0.165 8.607 8.250 0.321 0.000 0.435 232 E N -0.074 120.184 120.200 0.096 0.000 2.002 232 E HA -0.196 4.187 4.350 0.055 0.000 0.196 232 E C -0.052 176.595 176.600 0.079 0.000 0.974 232 E CA 1.823 58.265 56.400 0.070 0.000 0.853 232 E CB 0.284 30.016 29.700 0.053 0.000 0.808 232 E HN 0.302 8.720 8.360 0.097 0.000 0.492 233 E N -7.886 112.370 120.200 0.093 0.000 1.120 233 E HA -0.199 4.214 4.350 0.106 0.000 0.204 233 E C 0.397 177.048 176.600 0.085 0.000 0.979 233 E CA 0.529 56.983 56.400 0.089 0.000 0.870 233 E CB -0.703 29.032 29.700 0.058 0.000 4.872 233 E HN -0.275 8.140 8.360 0.092 0.000 0.591 234 E N 1.531 121.772 120.200 0.068 0.000 2.038 234 E HA -0.076 4.304 4.350 0.051 0.000 0.195 234 E C -0.471 176.172 176.600 0.072 0.000 1.000 234 E CA 4.390 60.825 56.400 0.057 0.000 0.803 234 E CB -1.651 28.073 29.700 0.041 0.000 0.750 234 E HN 0.442 8.839 8.360 0.061 0.000 0.448 235 P HA -0.209 4.275 4.420 0.108 0.000 0.216 235 P C 1.254 178.613 177.300 0.099 0.000 1.153 235 P CA 2.829 65.978 63.100 0.081 0.000 0.858 235 P CB -0.675 31.013 31.700 -0.019 0.000 0.789 236 V N -1.109 118.901 119.914 0.160 0.000 2.282 236 V HA -0.414 3.787 4.120 0.135 0.000 0.249 236 V C 2.204 178.338 176.094 0.066 0.000 1.057 236 V CA 4.052 66.427 62.300 0.125 0.000 1.032 236 V CB -0.605 31.287 31.823 0.114 0.000 0.645 236 V HN 0.058 8.363 8.190 0.196 0.002 0.447 237 K N -1.496 118.944 120.400 0.067 0.000 2.089 237 K HA -0.384 3.963 4.320 0.045 0.000 0.210 237 K C 2.513 179.151 176.600 0.065 0.000 1.048 237 K CA 3.745 60.065 56.287 0.055 0.000 0.926 237 K CB -0.458 32.074 32.500 0.053 0.000 0.714 237 K HN -0.524 7.695 8.250 0.076 0.077 0.448 238 K N -1.308 119.142 120.400 0.084 0.000 1.980 238 K HA -0.229 4.163 4.320 0.119 0.000 0.208 238 K C 2.974 179.640 176.600 0.111 0.000 1.043 238 K CA 2.744 59.108 56.287 0.127 0.000 0.938 238 K CB -0.133 32.497 32.500 0.217 0.000 0.724 238 K HN -0.748 7.447 8.250 0.086 0.107 0.438 239 I N 1.134 121.674 120.570 -0.051 0.000 2.074 239 I HA -0.497 3.490 4.170 -0.304 0.000 0.238 239 I C 1.671 177.881 176.117 0.155 0.000 1.037 239 I CA 3.518 64.705 61.300 -0.189 0.000 1.301 239 I CB -0.968 36.792 38.000 -0.401 0.000 1.016 239 I HN 0.517 8.682 8.210 -0.075 0.000 0.400 240 M N -0.746 118.895 119.600 0.068 0.000 2.146 240 M HA -0.378 4.137 4.480 0.058 0.000 0.256 240 M C 2.356 178.691 176.300 0.059 0.000 1.075 240 M CA 2.797 58.133 55.300 0.061 0.000 1.082 240 M CB -1.271 31.345 32.600 0.027 0.000 1.355 240 M HN 0.107 8.315 8.290 0.025 0.097 0.402 241 E N -1.569 118.673 120.200 0.069 0.000 2.472 241 E HA -0.201 4.164 4.350 0.026 0.000 0.200 241 E C 0.553 177.160 176.600 0.012 0.000 1.046 241 E CA 1.420 57.847 56.400 0.045 0.000 0.871 241 E CB -0.042 29.697 29.700 0.064 0.000 0.806 241 E HN -0.494 7.781 8.360 0.081 0.134 0.533 242 K N -2.597 117.791 120.400 -0.020 0.000 3.309 242 K HA 0.187 4.390 4.320 -0.195 0.000 0.187 242 K C -0.465 175.708 176.600 -0.712 0.000 1.085 242 K CA -1.811 54.278 56.287 -0.330 0.000 0.867 242 K CB 0.177 32.488 32.500 -0.315 0.000 0.846 242 K HN 0.069 8.153 8.250 0.097 0.224 0.522 243 K N -1.735 118.538 120.400 -0.210 0.000 2.248 243 K HA -0.423 4.184 4.320 0.035 -0.266 0.208 243 K C 0.034 176.621 176.600 -0.022 0.000 1.044 243 K CA 3.014 59.261 56.287 -0.066 0.000 0.933 243 K CB -0.037 32.440 32.500 -0.038 0.000 0.723 243 K HN -0.434 7.753 8.250 -0.105 0.000 0.475 244 Y N -2.954 117.145 120.300 -0.335 0.000 2.919 244 Y HA 0.236 4.749 4.550 -0.062 0.000 0.341 244 Y C -1.462 174.317 175.900 -0.202 0.000 1.045 244 Y CA -2.419 55.576 58.100 -0.175 0.000 1.218 244 Y CB -0.522 37.873 38.460 -0.110 0.000 1.137 244 Y HN -0.348 7.798 8.280 -0.150 0.044 0.577 245 H N 4.560 123.600 119.070 -0.049 0.000 2.689 245 H HA 0.092 4.699 4.556 0.085 0.000 0.240 245 H C -1.298 173.950 175.328 -0.134 0.000 1.561 245 H CA -0.097 55.965 56.048 0.025 0.000 1.600 245 H CB 2.021 31.893 29.762 0.183 0.000 1.620 245 H HN -0.234 8.154 8.280 0.180 0.000 0.865 246 N N -1.945 116.783 118.700 0.047 0.000 2.264 246 N HA 0.179 4.893 4.740 -0.249 -0.124 0.288 246 N C -1.486 173.627 175.510 -0.662 0.000 1.094 246 N CA -0.110 52.781 53.050 -0.264 0.000 0.817 246 N CB 3.261 41.635 38.487 -0.189 0.000 1.604 246 N HN -0.024 8.553 8.380 0.328 0.000 0.473 247 V N 4.221 123.853 119.914 -0.470 0.000 2.524 247 V HA 0.257 3.850 4.120 -0.879 0.000 0.297 247 V C -0.364 175.561 176.094 -0.281 0.000 1.035 247 V CA -1.211 60.789 62.300 -0.500 0.000 0.867 247 V CB 2.418 34.098 31.823 -0.238 0.000 1.004 247 V HN 1.127 9.003 8.190 -0.302 0.133 0.426 248 G N 8.080 116.717 108.800 -0.271 0.000 4.011 248 G HA2 -0.435 3.451 3.960 -0.123 0.000 0.348 248 G HA3 -0.435 3.467 3.960 -0.096 0.000 0.348 248 G C -0.427 174.400 174.900 -0.120 0.000 1.310 248 G CA 2.292 47.308 45.100 -0.141 0.000 1.056 248 G HN 0.484 8.551 8.290 -0.371 0.000 0.728 249 L N 2.339 123.506 121.223 -0.093 0.000 3.347 249 L HA 0.221 4.515 4.340 -0.077 0.000 0.306 249 L C -1.412 175.416 176.870 -0.070 0.000 1.301 249 L CA -0.119 54.678 54.840 -0.072 0.000 0.985 249 L CB 1.258 43.291 42.059 -0.043 0.000 1.400 249 L HN -0.049 8.129 8.230 -0.082 0.002 0.601 250 S N -0.516 115.125 115.700 -0.099 0.000 2.550 250 S HA 0.288 4.715 4.470 -0.072 0.000 0.270 250 S C -1.953 172.555 174.600 -0.154 0.000 1.145 250 S CA -0.459 57.687 58.200 -0.091 0.000 0.852 250 S CB 2.487 65.658 63.200 -0.049 0.000 1.119 250 S HN 0.026 8.141 8.310 -0.133 0.116 0.465 251 K N 3.025 123.306 120.400 -0.199 0.000 3.174 251 K HA 0.225 4.434 4.320 -0.310 -0.075 0.207 251 K C -0.851 175.466 176.600 -0.471 0.000 1.190 251 K CA -1.143 54.912 56.287 -0.386 0.000 1.054 251 K CB -0.155 32.029 32.500 -0.526 0.000 1.154 251 K HN 0.274 8.433 8.250 -0.151 0.000 0.495 252 C N -0.598 118.596 119.300 -0.177 0.000 2.893 252 C HA -0.318 4.156 4.460 0.024 0.000 0.388 252 C C 0.248 175.209 174.990 -0.049 0.000 1.244 252 C CA 1.812 60.807 59.018 -0.039 0.000 1.923 252 C CB 0.809 28.585 27.740 0.059 0.000 2.654 252 C HN -0.050 8.112 8.230 -0.112 0.000 0.717 253 E N -1.374 118.884 120.200 0.096 0.000 2.322 253 E HA 0.233 4.887 4.350 0.368 -0.084 0.257 253 E C -0.977 175.589 176.600 -0.056 0.000 1.155 253 E CA -0.721 55.767 56.400 0.146 0.000 0.936 253 E CB 2.064 31.827 29.700 0.105 0.000 1.130 253 E HN 0.090 8.516 8.360 0.109 0.000 0.465 254 I N -0.682 119.838 120.570 -0.083 0.000 2.603 254 I HA 0.310 4.505 4.170 -0.363 -0.243 0.276 254 I C -1.680 174.273 176.117 -0.274 0.000 1.133 254 I CA -0.485 60.716 61.300 -0.166 0.000 1.070 254 I CB 2.853 41.018 38.000 0.275 0.000 1.215 254 I HN 0.658 8.800 8.210 -0.004 0.066 0.487 255 K N 7.153 127.171 120.400 -0.636 0.000 2.281 255 K HA 0.352 4.564 4.320 -0.180 0.000 0.272 255 K C -1.267 175.179 176.600 -0.258 0.000 1.048 255 K CA -2.976 53.103 56.287 -0.347 0.000 0.898 255 K CB 1.586 33.910 32.500 -0.293 0.000 1.128 255 K HN 0.368 7.872 8.250 -1.243 0.000 0.460 256 V N 6.592 126.421 119.914 -0.142 0.000 3.531 256 V HA -0.391 3.626 4.120 -0.171 0.000 0.289 256 V C -1.519 174.499 176.094 -0.126 0.000 1.253 256 V CA 1.557 63.780 62.300 -0.129 0.000 1.362 256 V CB 0.730 32.522 31.823 -0.052 0.000 1.054 256 V HN 0.480 8.615 8.190 -0.093 0.000 0.514 257 A N 0.000 122.748 122.820 -0.119 0.000 2.254 257 A HA 0.000 4.352 4.320 0.054 0.000 0.244 257 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 257 A CB 0.000 19.030 19.000 0.050 0.000 0.831 257 A HN 0.000 7.994 8.150 -0.139 0.072 0.486