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 1wtb_1_A DATA FIRST_RESID 181 DATA SEQUENCE VKKIFVGGLS PDTPEEKIRE YFGGFGEVES IELPMDNKTN KRRGFCFITF DATA SEQUENCE KEEEPVKKIM EKKYHNVGLS KCEIKVAMS 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 181 V HA 0.000 4.130 4.120 0.016 0.000 0.244 181 V C 0.000 176.110 176.094 0.026 0.000 1.182 181 V CA 0.000 62.304 62.300 0.007 0.000 1.235 181 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 182 K N 1.779 122.216 120.400 0.062 0.000 2.826 182 K HA 0.200 4.697 4.320 0.111 -0.110 0.187 182 K C -0.708 176.010 176.600 0.197 0.000 1.662 182 K CA 0.510 56.866 56.287 0.115 0.000 1.307 182 K CB 3.439 35.997 32.500 0.096 0.000 1.792 182 K HN 0.386 8.673 8.250 0.062 0.000 0.618 183 K N -1.789 118.701 120.400 0.150 0.000 2.583 183 K HA 0.416 4.932 4.320 0.209 -0.071 0.263 183 K C -1.054 175.625 176.600 0.132 0.000 1.038 183 K CA -1.111 55.276 56.287 0.166 0.000 1.031 183 K CB 2.867 35.462 32.500 0.158 0.000 1.399 183 K HN -0.611 7.705 8.250 0.109 0.000 0.531 184 I N -8.340 112.260 120.570 0.051 0.000 2.752 184 I HA 0.288 4.479 4.170 -0.070 -0.063 0.290 184 I C -3.090 172.813 176.117 -0.358 0.000 1.507 184 I CA -0.164 61.095 61.300 -0.069 0.000 1.038 184 I CB 3.862 41.889 38.000 0.044 0.000 1.390 184 I HN -0.056 8.188 8.210 0.056 0.000 0.435 185 F N 7.800 127.360 119.950 -0.650 0.000 2.293 185 F HA 0.533 3.871 4.527 -1.982 0.000 0.370 185 F C -2.012 173.496 175.800 -0.487 0.000 1.090 185 F CA -3.342 53.984 58.000 -1.124 0.000 1.133 185 F CB 0.218 38.572 39.000 -1.076 0.000 1.360 185 F HN 0.513 8.560 8.300 -0.254 0.101 0.489 186 V N 8.082 127.675 119.914 -0.534 0.000 2.470 186 V HA 0.033 3.939 4.120 -0.515 -0.095 0.276 186 V C -0.101 175.742 176.094 -0.419 0.000 1.040 186 V CA -0.227 61.818 62.300 -0.425 0.000 1.008 186 V CB 0.368 32.145 31.823 -0.078 0.000 0.990 186 V HN -0.170 7.861 8.190 -0.264 0.000 0.477 187 G N 5.478 113.899 108.800 -0.632 0.000 2.583 187 G HA2 -0.149 3.681 3.960 -0.217 0.000 0.275 187 G HA3 -0.149 3.670 3.960 -0.235 0.000 0.275 187 G C -0.655 174.381 174.900 0.227 0.000 1.342 187 G CA -1.154 43.801 45.100 -0.241 0.000 1.030 187 G HN -0.832 7.029 8.290 -0.627 0.052 0.520 188 G N -2.610 106.364 108.800 0.289 0.000 2.971 188 G HA2 -0.278 4.271 3.960 0.423 0.000 0.227 188 G HA3 -0.278 3.805 3.960 0.206 0.000 0.227 188 G C -0.861 174.158 174.900 0.199 0.000 1.214 188 G CA 1.152 46.428 45.100 0.293 0.000 0.854 188 G HN 0.100 8.527 8.290 0.228 0.000 0.566 189 L N -4.703 116.615 121.223 0.157 0.000 2.486 189 L HA 0.330 4.721 4.340 0.085 0.000 0.286 189 L C -2.360 174.551 176.870 0.067 0.000 0.708 189 L CA -1.348 53.553 54.840 0.101 0.000 1.158 189 L CB 0.620 42.743 42.059 0.106 0.000 1.666 189 L HN -0.225 8.102 8.230 0.162 0.000 0.340 190 S N 0.419 116.148 115.700 0.048 0.000 2.513 190 S HA 0.441 4.929 4.470 0.031 0.000 0.276 190 S C 0.088 174.695 174.600 0.010 0.000 1.254 190 S CA -3.103 55.114 58.200 0.029 0.000 1.053 190 S CB 1.163 64.379 63.200 0.027 0.000 0.958 190 S HN -0.451 7.889 8.310 0.052 0.000 0.491 191 P HA -0.178 4.231 4.420 -0.019 0.000 0.225 191 P C -1.204 176.077 177.300 -0.031 0.000 1.154 191 P CA 1.947 65.038 63.100 -0.014 0.000 0.885 191 P CB 0.280 31.975 31.700 -0.008 0.000 0.785 192 D N -7.178 113.209 120.400 -0.021 0.000 3.220 192 D HA 0.031 4.643 4.640 -0.046 0.000 0.309 192 D C -1.309 174.981 176.300 -0.015 0.000 1.276 192 D CA -2.302 51.681 54.000 -0.029 0.000 0.736 192 D CB -0.753 40.031 40.800 -0.027 0.000 1.304 192 D HN -0.592 7.735 8.370 -0.008 0.038 0.582 193 T N 4.096 118.645 114.554 -0.008 0.000 2.718 193 T HA -0.196 4.166 4.350 0.020 0.000 0.265 193 T C -1.421 173.281 174.700 0.002 0.000 1.014 193 T CA 2.163 64.269 62.100 0.009 0.000 1.172 193 T CB 0.263 69.143 68.868 0.019 0.000 1.007 193 T HN -0.319 7.914 8.240 -0.011 0.000 0.500 194 P HA -0.100 4.323 4.420 0.005 0.000 0.247 194 P C 0.431 177.739 177.300 0.013 0.000 1.147 194 P CA 0.179 63.288 63.100 0.016 0.000 0.964 194 P CB -0.332 31.387 31.700 0.031 0.000 0.944 195 E N 3.609 123.801 120.200 -0.012 0.000 2.339 195 E HA -0.530 3.783 4.350 -0.061 0.000 0.201 195 E C 1.242 177.839 176.600 -0.005 0.000 1.015 195 E CA 3.360 59.740 56.400 -0.034 0.000 0.841 195 E CB -1.102 28.570 29.700 -0.048 0.000 0.754 195 E HN 0.107 8.456 8.360 -0.018 0.000 0.508 196 E N 0.103 120.315 120.200 0.020 0.000 2.110 196 E HA -0.301 4.069 4.350 0.033 0.000 0.193 196 E C 1.847 178.496 176.600 0.082 0.000 0.988 196 E CA 2.685 59.110 56.400 0.041 0.000 0.804 196 E CB -0.374 29.348 29.700 0.037 0.000 0.745 196 E HN -0.013 8.288 8.360 0.016 0.068 0.458 197 K N -0.922 119.540 120.400 0.104 0.000 2.044 197 K HA -0.187 4.232 4.320 0.166 0.000 0.204 197 K C 2.468 179.234 176.600 0.277 0.000 1.049 197 K CA 2.997 59.390 56.287 0.176 0.000 0.945 197 K CB 0.029 32.636 32.500 0.177 0.000 0.724 197 K HN -0.202 8.097 8.250 0.081 0.000 0.440 198 I N -2.067 118.620 120.570 0.196 0.000 2.381 198 I HA -0.580 3.834 4.170 0.407 0.000 0.255 198 I C 1.740 177.945 176.117 0.146 0.000 1.140 198 I CA 3.651 65.017 61.300 0.110 0.000 1.404 198 I CB -0.886 36.989 38.000 -0.208 0.000 1.075 198 I HN -0.693 7.587 8.210 0.117 0.000 0.433 199 R N -2.858 117.715 120.500 0.121 0.000 2.153 199 R HA -0.341 4.036 4.340 0.062 0.000 0.218 199 R C 1.398 177.837 176.300 0.232 0.000 1.072 199 R CA 3.133 59.304 56.100 0.119 0.000 0.990 199 R CB 0.100 30.436 30.300 0.061 0.000 0.889 199 R HN -0.113 8.133 8.270 0.098 0.082 0.452 200 E N -0.077 120.284 120.200 0.268 0.000 2.038 200 E HA -0.239 4.223 4.350 0.188 0.000 0.190 200 E C 1.962 178.759 176.600 0.329 0.000 0.967 200 E CA 2.407 58.950 56.400 0.238 0.000 0.816 200 E CB -0.005 29.792 29.700 0.161 0.000 0.784 200 E HN 0.361 8.693 8.360 0.256 0.183 0.456 201 Y N 0.314 120.774 120.300 0.267 0.000 2.172 201 Y HA -0.405 4.127 4.550 -0.030 0.000 0.280 201 Y C 0.150 176.123 175.900 0.121 0.000 1.209 201 Y CA 3.448 61.628 58.100 0.134 0.000 1.171 201 Y CB -0.202 38.373 38.460 0.192 0.000 0.965 201 Y HN 0.403 8.882 8.280 0.497 0.099 0.520 202 F N -7.761 112.563 119.950 0.625 0.000 2.505 202 F HA 0.100 5.443 4.527 1.359 0.000 0.289 202 F C 2.013 178.182 175.800 0.615 0.000 1.101 202 F CA 0.488 58.982 58.000 0.823 0.000 1.446 202 F CB 0.273 39.558 39.000 0.475 0.000 1.123 202 F HN -0.843 8.174 8.300 1.226 0.018 0.564 203 G N -0.011 109.102 108.800 0.522 0.000 2.421 203 G HA2 -0.342 3.909 3.960 0.315 0.000 0.216 203 G HA3 -0.342 3.911 3.960 0.236 -0.152 0.216 203 G C 1.999 177.073 174.900 0.291 0.000 1.171 203 G CA 1.741 47.039 45.100 0.329 0.000 0.775 203 G HN -0.411 7.993 8.290 0.514 0.194 0.543 204 G N 0.662 109.596 108.800 0.222 0.000 2.470 204 G HA2 -0.221 3.791 3.960 0.087 0.000 0.220 204 G HA3 -0.221 3.748 3.960 0.005 -0.006 0.220 204 G C 0.924 175.894 174.900 0.118 0.000 1.121 204 G CA 0.820 45.979 45.100 0.097 0.000 0.766 204 G HN 0.560 8.842 8.290 0.238 0.151 0.553 205 F N 0.244 120.298 119.950 0.172 0.000 2.216 205 F HA -0.311 4.225 4.527 0.015 0.000 0.300 205 F C -0.287 175.582 175.800 0.115 0.000 1.085 205 F CA 1.493 59.570 58.000 0.128 0.000 1.326 205 F CB 0.495 39.648 39.000 0.256 0.000 1.027 205 F HN -0.890 7.572 8.300 0.460 0.114 0.497 206 G N -5.136 103.934 108.800 0.450 0.000 2.564 206 G HA2 -0.080 4.010 3.960 0.216 0.000 0.139 206 G HA3 -0.080 4.043 3.960 0.273 0.000 0.139 206 G C -1.960 173.142 174.900 0.336 0.000 1.147 206 G CA -0.224 45.064 45.100 0.312 0.000 1.031 206 G HN -0.728 7.721 8.290 0.512 0.148 0.482 207 E N 2.591 122.973 120.200 0.304 0.000 1.936 207 E HA 0.173 4.638 4.350 0.191 0.000 0.267 207 E C -0.985 175.772 176.600 0.262 0.000 1.076 207 E CA -1.635 54.906 56.400 0.235 0.000 0.870 207 E CB -1.148 28.646 29.700 0.156 0.000 1.093 207 E HN -0.131 8.537 8.360 0.275 -0.142 0.411 208 V N 5.716 125.729 119.914 0.165 0.000 2.788 208 V HA -0.393 3.524 4.120 -0.505 -0.100 0.307 208 V C -0.263 175.776 176.094 -0.093 0.000 1.069 208 V CA 2.258 64.472 62.300 -0.144 0.000 1.173 208 V CB 0.481 32.202 31.823 -0.170 0.000 0.925 208 V HN -0.184 8.119 8.190 0.188 0.000 0.492 209 E N 7.220 127.322 120.200 -0.164 0.000 2.057 209 E HA -0.008 4.332 4.350 -0.016 0.000 0.190 209 E C -0.592 175.958 176.600 -0.084 0.000 0.969 209 E CA 1.154 57.515 56.400 -0.065 0.000 0.812 209 E CB 1.431 31.117 29.700 -0.022 0.000 0.777 209 E HN 1.074 9.119 8.360 -0.341 0.111 0.455 210 S N -4.904 110.712 115.700 -0.139 0.000 2.565 210 S HA 0.102 4.508 4.470 -0.105 0.000 0.274 210 S C -2.171 172.334 174.600 -0.158 0.000 1.144 210 S CA -0.512 57.619 58.200 -0.115 0.000 0.849 210 S CB 2.411 65.573 63.200 -0.063 0.000 1.103 210 S HN -0.571 7.509 8.310 -0.207 0.106 0.455 211 I N -1.679 118.805 120.570 -0.144 0.000 2.982 211 I HA 0.841 5.030 4.170 -0.207 -0.143 0.312 211 I C -0.774 175.286 176.117 -0.096 0.000 1.041 211 I CA -1.863 59.336 61.300 -0.169 0.000 1.053 211 I CB 4.119 41.989 38.000 -0.217 0.000 1.248 211 I HN 0.279 8.420 8.210 -0.115 0.000 0.471 212 E N 0.526 120.682 120.200 -0.074 0.000 2.451 212 E HA 0.186 4.489 4.350 -0.080 0.000 0.295 212 E C -2.305 174.261 176.600 -0.057 0.000 0.966 212 E CA -0.807 55.557 56.400 -0.060 0.000 0.808 212 E CB 2.087 31.755 29.700 -0.053 0.000 1.242 212 E HN 0.115 8.420 8.360 -0.093 0.000 0.412 213 L N 3.661 124.822 121.223 -0.103 0.000 2.324 213 L HA 0.575 4.843 4.340 -0.120 0.000 0.274 213 L C -0.732 176.007 176.870 -0.219 0.000 1.012 213 L CA -3.774 50.985 54.840 -0.134 0.000 0.859 213 L CB -0.539 41.464 42.059 -0.093 0.000 1.224 213 L HN 0.346 8.514 8.230 -0.103 0.000 0.429 214 P HA -0.053 4.143 4.420 -0.374 0.000 0.288 214 P C -1.827 175.301 177.300 -0.287 0.000 1.320 214 P CA -0.045 62.772 63.100 -0.472 0.000 0.862 214 P CB 0.623 31.694 31.700 -1.047 0.000 1.369 215 M N -8.370 111.087 119.600 -0.239 0.000 2.413 215 M HA 0.122 4.537 4.480 -0.108 0.000 0.234 215 M C -2.159 174.092 176.300 -0.082 0.000 0.855 215 M CA 0.011 55.235 55.300 -0.127 0.000 0.832 215 M CB 1.187 33.726 32.600 -0.101 0.000 1.960 215 M HN -0.375 7.749 8.290 -0.278 0.000 0.577 216 D N 3.029 123.404 120.400 -0.042 0.000 2.606 216 D HA -0.144 4.489 4.640 -0.013 0.000 0.234 216 D C -1.439 174.847 176.300 -0.022 0.000 1.140 216 D CA 0.915 54.904 54.000 -0.017 0.000 1.182 216 D CB -1.310 39.493 40.800 0.005 0.000 1.130 216 D HN 0.455 8.805 8.370 -0.034 0.000 0.485 217 N N 0.821 119.501 118.700 -0.034 0.000 2.129 217 N HA 0.130 4.857 4.740 -0.023 0.000 0.222 217 N C 0.134 175.626 175.510 -0.030 0.000 1.303 217 N CA 0.604 53.636 53.050 -0.031 0.000 0.897 217 N CB 2.108 40.573 38.487 -0.038 0.000 1.093 217 N HN 0.512 8.824 8.380 -0.044 0.042 0.501 218 K N -1.538 118.843 120.400 -0.033 0.000 2.370 218 K HA 0.141 4.444 4.320 -0.029 0.000 0.194 218 K C 0.611 177.199 176.600 -0.021 0.000 1.070 218 K CA 1.068 57.336 56.287 -0.031 0.000 0.998 218 K CB 0.883 33.357 32.500 -0.042 0.000 0.911 218 K HN -0.042 8.186 8.250 -0.037 0.000 0.533 219 T N -5.757 108.788 114.554 -0.015 0.000 3.028 219 T HA -0.006 4.339 4.350 -0.008 0.000 0.262 219 T C -0.381 174.320 174.700 0.001 0.000 0.916 219 T CA -0.009 62.087 62.100 -0.006 0.000 0.873 219 T CB 1.049 69.916 68.868 -0.001 0.000 1.232 219 T HN -0.435 7.795 8.240 -0.016 0.000 0.529 220 N N -1.442 117.258 118.700 0.001 0.000 2.780 220 N HA -0.458 4.284 4.740 0.003 0.000 0.247 220 N C -1.287 174.233 175.510 0.017 0.000 1.076 220 N CA 1.317 54.371 53.050 0.006 0.000 0.688 220 N CB -0.866 37.623 38.487 0.003 0.000 0.957 220 N HN 0.080 8.457 8.380 -0.005 0.000 0.551 221 K N -1.599 118.817 120.400 0.027 0.000 2.209 221 K HA 0.321 4.662 4.320 0.036 0.000 0.252 221 K C -1.182 175.454 176.600 0.060 0.000 1.062 221 K CA -1.002 55.311 56.287 0.044 0.000 1.003 221 K CB 1.887 34.419 32.500 0.052 0.000 1.495 221 K HN -0.408 7.857 8.250 0.025 0.000 0.641 222 R N -0.823 119.729 120.500 0.086 0.000 2.112 222 R HA -0.065 4.325 4.340 0.083 0.000 0.216 222 R C 1.144 177.548 176.300 0.173 0.000 1.080 222 R CA 1.201 57.366 56.100 0.108 0.000 0.996 222 R CB -0.289 30.075 30.300 0.106 0.000 0.902 222 R HN 0.407 8.728 8.270 0.086 0.000 0.449 223 R N -1.037 119.616 120.500 0.256 0.000 2.902 223 R HA -0.402 4.399 4.340 0.769 0.000 0.482 223 R C 0.465 177.031 176.300 0.444 0.000 0.689 223 R CA 1.002 57.416 56.100 0.523 0.000 0.717 223 R CB -2.132 28.392 30.300 0.373 0.000 0.616 223 R HN -0.274 8.119 8.270 0.206 0.000 0.322 224 G N -2.420 106.371 108.800 -0.016 0.000 2.144 224 G HA2 -0.323 3.527 3.960 -0.294 0.000 0.251 224 G HA3 -0.323 3.626 3.960 -0.019 0.000 0.251 224 G C -1.826 173.093 174.900 0.033 0.000 0.780 224 G CA 0.693 45.724 45.100 -0.116 0.000 1.183 224 G HN 0.443 8.673 8.290 -0.100 0.000 0.345 225 F N -2.079 117.958 119.950 0.146 0.000 3.218 225 F HA 0.515 5.134 4.527 0.128 -0.015 0.197 225 F C -2.336 173.571 175.800 0.178 0.000 1.585 225 F CA -2.359 55.753 58.000 0.186 0.000 0.982 225 F CB 1.426 40.629 39.000 0.339 0.000 1.909 225 F HN -0.763 6.813 8.300 -1.206 0.000 0.262 226 C N -4.314 115.360 119.300 0.623 0.000 3.311 226 C HA 0.576 5.302 4.460 0.185 -0.154 0.325 226 C C -1.829 173.569 174.990 0.680 0.000 1.352 226 C CA -1.763 57.483 59.018 0.379 0.000 1.308 226 C CB 4.474 32.292 27.740 0.130 0.000 1.619 226 C HN 0.506 9.449 8.230 1.189 0.000 0.469 227 F N -0.025 119.992 119.950 0.112 0.000 2.607 227 F HA 0.576 5.400 4.527 0.195 -0.180 0.322 227 F C -1.874 173.870 175.800 -0.092 0.000 1.176 227 F CA -0.615 57.452 58.000 0.113 0.000 0.977 227 F CB 4.475 43.570 39.000 0.160 0.000 1.242 227 F HN 0.287 8.726 8.300 0.232 0.000 0.465 228 I N 2.243 122.786 120.570 -0.044 0.000 2.740 228 I HA 0.618 4.755 4.170 -0.267 -0.127 0.303 228 I C -1.510 174.525 176.117 -0.137 0.000 1.044 228 I CA -1.886 59.269 61.300 -0.240 0.000 1.064 228 I CB 4.680 42.323 38.000 -0.595 0.000 1.249 228 I HN 0.598 8.779 8.210 -0.048 0.000 0.433 229 T N 2.307 116.671 114.554 -0.317 0.000 2.906 229 T HA 0.441 4.918 4.350 0.030 -0.109 0.295 229 T C -0.788 173.617 174.700 -0.492 0.000 1.061 229 T CA -1.513 60.474 62.100 -0.187 0.000 1.000 229 T CB 2.748 71.584 68.868 -0.054 0.000 1.103 229 T HN 0.365 8.349 8.240 -0.427 0.000 0.486 230 F N 3.053 123.032 119.950 0.047 0.000 2.536 230 F HA 0.335 4.993 4.527 0.073 -0.088 0.322 230 F C -0.004 175.819 175.800 0.038 0.000 1.144 230 F CA -1.063 56.968 58.000 0.052 0.000 0.924 230 F CB 2.595 41.617 39.000 0.035 0.000 1.181 230 F HN 0.552 9.004 8.300 0.254 0.000 0.438 231 K N 0.663 121.157 120.400 0.155 0.000 2.144 231 K HA -0.386 3.980 4.320 0.077 0.000 0.209 231 K C 0.462 177.133 176.600 0.118 0.000 1.047 231 K CA 3.191 59.541 56.287 0.107 0.000 0.927 231 K CB -0.344 32.207 32.500 0.085 0.000 0.716 231 K HN 0.110 8.397 8.250 0.123 0.037 0.454 232 E N -2.428 117.866 120.200 0.157 0.000 3.837 232 E HA -0.059 4.339 4.350 0.080 0.000 0.280 232 E C -0.035 176.627 176.600 0.102 0.000 1.282 232 E CA -0.608 55.858 56.400 0.110 0.000 1.431 232 E CB 1.046 30.801 29.700 0.092 0.000 1.509 232 E HN -0.805 7.666 8.360 0.216 0.019 0.728 233 E N -4.907 115.312 120.200 0.033 0.000 2.702 233 E HA 0.102 4.515 4.350 0.011 -0.057 0.225 233 E C 0.797 177.335 176.600 -0.102 0.000 0.942 233 E CA 0.575 56.967 56.400 -0.014 0.000 1.210 233 E CB 0.847 30.546 29.700 -0.002 0.000 1.143 233 E HN 0.250 8.621 8.360 0.019 0.000 0.544 234 E N 1.542 121.672 120.200 -0.117 0.000 2.024 234 E HA 0.037 4.309 4.350 -0.129 0.000 0.190 234 E C -0.380 176.022 176.600 -0.330 0.000 0.974 234 E CA 3.855 60.162 56.400 -0.156 0.000 0.810 234 E CB -2.513 27.141 29.700 -0.076 0.000 0.775 234 E HN 0.438 8.760 8.360 -0.064 0.000 0.453 235 P HA -0.241 3.797 4.420 -0.637 0.000 0.217 235 P C 1.175 177.621 177.300 -1.423 0.000 1.148 235 P CA 3.464 65.955 63.100 -1.015 0.000 0.834 235 P CB -0.516 30.413 31.700 -1.284 0.000 0.783 236 V N -2.619 116.630 119.914 -1.108 0.000 2.261 236 V HA -0.472 3.245 4.120 -0.672 0.000 0.246 236 V C 1.717 177.581 176.094 -0.383 0.000 1.047 236 V CA 4.139 66.059 62.300 -0.633 0.000 1.015 236 V CB -0.511 31.171 31.823 -0.234 0.000 0.642 236 V HN -0.325 7.291 8.190 -0.911 0.027 0.446 237 K N -0.599 119.627 120.400 -0.289 0.000 2.015 237 K HA -0.393 3.849 4.320 -0.130 0.000 0.216 237 K C 2.794 179.292 176.600 -0.170 0.000 1.052 237 K CA 3.428 59.610 56.287 -0.175 0.000 0.937 237 K CB -0.183 32.240 32.500 -0.128 0.000 0.719 237 K HN -0.393 7.483 8.250 -0.298 0.195 0.446 238 K N -2.495 117.779 120.400 -0.208 0.000 2.002 238 K HA -0.301 3.985 4.320 -0.057 0.000 0.209 238 K C 2.623 179.166 176.600 -0.095 0.000 1.048 238 K CA 2.536 58.758 56.287 -0.109 0.000 0.930 238 K CB -0.337 32.175 32.500 0.019 0.000 0.714 238 K HN -0.229 7.862 8.250 -0.265 0.000 0.438 239 I N 0.733 121.124 120.570 -0.298 0.000 2.132 239 I HA -0.562 3.833 4.170 0.375 0.000 0.238 239 I C 2.672 178.897 176.117 0.181 0.000 1.012 239 I CA 3.639 64.944 61.300 0.008 0.000 1.288 239 I CB -0.725 37.110 38.000 -0.275 0.000 0.997 239 I HN 0.417 8.112 8.210 -0.662 0.118 0.402 240 M N -2.390 117.202 119.600 -0.012 0.000 2.255 240 M HA -0.327 4.320 4.480 -0.041 -0.192 0.259 240 M C 2.831 179.099 176.300 -0.053 0.000 1.071 240 M CA 3.375 58.651 55.300 -0.040 0.000 1.074 240 M CB -0.391 32.166 32.600 -0.073 0.000 1.384 240 M HN -0.231 7.999 8.290 -0.099 0.000 0.415 241 E N -1.393 118.783 120.200 -0.041 0.000 2.072 241 E HA -0.254 4.055 4.350 -0.068 0.000 0.191 241 E C 1.051 177.609 176.600 -0.071 0.000 0.985 241 E CA 2.766 59.133 56.400 -0.055 0.000 0.801 241 E CB -0.609 29.068 29.700 -0.039 0.000 0.750 241 E HN 0.667 8.818 8.360 -0.037 0.186 0.452 242 K N -3.303 117.061 120.400 -0.059 0.000 2.493 242 K HA 0.172 4.421 4.320 -0.119 0.000 0.207 242 K C -0.319 176.232 176.600 -0.081 0.000 1.033 242 K CA -1.443 54.747 56.287 -0.162 0.000 1.161 242 K CB -1.011 31.274 32.500 -0.358 0.000 0.873 242 K HN 0.014 8.134 8.250 0.002 0.132 0.491 243 K N -2.938 117.458 120.400 -0.006 0.000 2.250 243 K HA -0.398 4.132 4.320 0.069 -0.169 0.217 243 K C 1.059 177.736 176.600 0.129 0.000 1.010 243 K CA 2.517 58.778 56.287 -0.043 0.000 0.937 243 K CB -1.190 31.054 32.500 -0.427 0.000 0.892 243 K HN -0.629 7.357 8.250 -0.057 0.230 0.481 244 Y N -0.695 119.687 120.300 0.137 0.000 2.623 244 Y HA 0.284 5.034 4.550 0.074 -0.155 0.341 244 Y C 0.316 176.300 175.900 0.140 0.000 1.292 244 Y CA -3.115 55.045 58.100 0.100 0.000 1.840 244 Y CB -2.228 36.253 38.460 0.035 0.000 1.865 244 Y HN -0.314 7.801 8.280 -0.253 0.014 0.440 245 H N 1.841 120.971 119.070 0.100 0.000 2.690 245 H HA 0.067 4.762 4.556 0.232 0.000 0.365 245 H C -0.575 174.772 175.328 0.031 0.000 1.142 245 H CA 0.169 56.235 56.048 0.030 0.000 1.417 245 H CB 1.650 31.173 29.762 -0.398 0.000 1.446 245 H HN -0.451 8.121 8.280 0.560 0.044 0.599 246 N N 1.347 120.245 118.700 0.330 0.000 3.112 246 N HA 0.153 5.001 4.740 0.179 0.000 0.270 246 N C -0.714 175.030 175.510 0.390 0.000 1.385 246 N CA -0.578 52.649 53.050 0.294 0.000 0.986 246 N CB 0.061 38.690 38.487 0.236 0.000 1.261 246 N HN -0.065 8.700 8.380 0.643 0.000 0.495 247 V N 1.478 121.490 119.914 0.164 0.000 2.400 247 V HA -0.279 4.167 4.120 0.543 0.000 0.263 247 V C 0.256 176.493 176.094 0.239 0.000 1.026 247 V CA 1.433 63.891 62.300 0.264 0.000 1.077 247 V CB -1.297 30.637 31.823 0.185 0.000 1.054 247 V HN 0.087 8.307 8.190 0.051 0.000 0.477 248 G N 7.146 116.103 108.800 0.262 0.000 3.947 248 G HA2 -0.436 3.607 3.960 0.138 0.000 0.365 248 G HA3 -0.436 3.609 3.960 0.141 0.000 0.365 248 G C 0.216 175.186 174.900 0.117 0.000 1.532 248 G CA 2.206 47.401 45.100 0.158 0.000 1.426 248 G HN -0.064 8.441 8.290 0.358 0.000 0.794 249 L N -0.951 120.332 121.223 0.100 0.000 2.445 249 L HA 0.303 4.684 4.340 0.068 0.000 0.207 249 L C 0.343 177.258 176.870 0.076 0.000 1.053 249 L CA 0.366 55.251 54.840 0.075 0.000 0.841 249 L CB 0.919 43.012 42.059 0.058 0.000 1.074 249 L HN -0.217 8.069 8.230 0.105 0.007 0.479 250 S N 0.686 116.436 115.700 0.084 0.000 2.586 250 S HA 0.053 4.563 4.470 0.066 0.000 0.274 250 S C -1.774 172.880 174.600 0.090 0.000 1.281 250 S CA 0.421 58.668 58.200 0.078 0.000 1.035 250 S CB 1.016 64.260 63.200 0.073 0.000 0.962 250 S HN -0.300 8.064 8.310 0.090 0.000 0.512 251 K N 1.066 121.513 120.400 0.079 0.000 2.498 251 K HA 0.809 5.333 4.320 0.094 -0.147 0.254 251 K C -1.113 175.533 176.600 0.077 0.000 0.933 251 K CA -1.002 55.338 56.287 0.088 0.000 0.806 251 K CB 3.702 36.256 32.500 0.090 0.000 1.301 251 K HN -0.060 8.230 8.250 0.068 0.000 0.432 252 C N -0.505 118.853 119.300 0.097 0.000 3.321 252 C HA 0.222 4.716 4.460 0.056 0.000 0.329 252 C C -1.138 173.929 174.990 0.128 0.000 1.394 252 C CA -1.955 57.105 59.018 0.071 0.000 1.291 252 C CB 4.174 31.931 27.740 0.027 0.000 1.606 252 C HN 0.330 8.634 8.230 0.122 0.000 0.463 253 E N 1.922 122.178 120.200 0.093 0.000 1.985 253 E HA -0.068 4.572 4.350 0.347 -0.081 0.268 253 E C -1.330 175.052 176.600 -0.365 0.000 1.219 253 E CA -0.089 56.364 56.400 0.088 0.000 0.942 253 E CB -1.067 28.729 29.700 0.160 0.000 1.045 253 E HN 0.457 8.827 8.360 0.016 0.000 0.413 254 I N 8.688 129.100 120.570 -0.264 0.000 2.268 254 I HA -0.124 3.904 4.170 -0.552 -0.189 0.298 254 I C -0.551 175.385 176.117 -0.302 0.000 1.185 254 I CA -0.481 60.592 61.300 -0.379 0.000 1.548 254 I CB -1.647 36.099 38.000 -0.423 0.000 1.492 254 I HN 1.244 9.230 8.210 -0.080 0.176 0.711 255 K N 6.863 127.051 120.400 -0.353 0.000 2.276 255 K HA 0.171 4.412 4.320 -0.132 0.000 0.285 255 K C -0.412 176.144 176.600 -0.074 0.000 1.062 255 K CA -1.631 54.569 56.287 -0.145 0.000 0.918 255 K CB 0.647 33.131 32.500 -0.026 0.000 1.055 255 K HN 0.273 8.114 8.250 -0.625 0.034 0.477 256 V N 4.869 124.749 119.914 -0.057 0.000 2.756 256 V HA -0.394 3.696 4.120 -0.049 0.000 0.274 256 V C 0.044 176.142 176.094 0.007 0.000 0.959 256 V CA 1.077 63.359 62.300 -0.030 0.000 1.172 256 V CB 0.039 31.855 31.823 -0.013 0.000 0.878 256 V HN 0.623 8.774 8.190 -0.064 0.000 0.459 257 A N 8.729 131.523 122.820 -0.043 0.000 2.411 257 A HA -0.204 4.130 4.320 -0.006 -0.018 0.310 257 A C -1.113 176.560 177.584 0.150 0.000 1.226 257 A CA 1.871 53.890 52.037 -0.031 0.000 0.982 257 A CB 0.827 19.595 19.000 -0.386 0.000 1.131 257 A HN 0.253 8.346 8.150 -0.114 -0.011 0.534 258 M N -6.496 113.303 119.600 0.331 0.000 2.689 258 M HA 0.067 4.657 4.480 0.183 0.000 0.274 258 M C -2.197 174.214 176.300 0.186 0.000 0.962 258 M CA -0.360 55.066 55.300 0.210 0.000 0.838 258 M CB 2.372 35.036 32.600 0.106 0.000 1.784 258 M HN -0.643 8.058 8.290 0.684 0.000 0.568 259 S N 0.000 115.756 115.700 0.094 0.000 2.498 259 S HA 0.000 4.457 4.470 -0.022 0.000 0.327 259 S CA 0.000 58.207 58.200 0.012 0.000 1.107 259 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 259 S HN 0.000 8.364 8.310 0.090 0.000 0.517