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 1x0f_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 4.149 4.120 0.048 0.000 0.244 181 V C 0.000 176.132 176.094 0.064 0.000 1.182 181 V CA 0.000 62.329 62.300 0.048 0.000 1.235 181 V CB 0.000 31.850 31.823 0.046 0.000 1.184 182 K N 2.879 123.332 120.400 0.088 0.000 2.652 182 K HA 0.314 4.695 4.320 0.100 0.000 0.249 182 K C -1.881 174.822 176.600 0.171 0.000 0.986 182 K CA -0.600 55.758 56.287 0.118 0.000 0.867 182 K CB 0.988 33.557 32.500 0.115 0.000 1.201 182 K HN 0.238 8.540 8.250 0.086 0.000 0.450 183 K N 2.670 123.178 120.400 0.180 0.000 2.482 183 K HA 0.521 5.091 4.320 0.226 -0.115 0.257 183 K C -1.355 175.388 176.600 0.238 0.000 0.969 183 K CA -1.210 55.210 56.287 0.222 0.000 0.842 183 K CB 4.244 36.885 32.500 0.235 0.000 1.359 183 K HN 0.258 8.600 8.250 0.153 0.000 0.441 184 I N -1.157 119.558 120.570 0.242 0.000 2.478 184 I HA 0.428 4.753 4.170 0.176 -0.049 0.287 184 I C -3.321 172.813 176.117 0.028 0.000 1.042 184 I CA -1.269 60.139 61.300 0.181 0.000 1.067 184 I CB 2.855 41.005 38.000 0.251 0.000 1.233 184 I HN 0.953 9.186 8.210 0.227 0.113 0.431 185 F N 9.683 129.489 119.950 -0.239 0.000 2.375 185 F HA 0.369 4.163 4.527 -1.222 0.000 0.362 185 F C -2.240 173.353 175.800 -0.345 0.000 1.129 185 F CA -1.966 55.627 58.000 -0.678 0.000 1.154 185 F CB 0.767 39.355 39.000 -0.686 0.000 1.205 185 F HN 0.719 8.979 8.300 0.195 0.157 0.513 186 V N 8.977 128.378 119.914 -0.855 0.000 2.461 186 V HA 0.069 4.044 4.120 -0.422 -0.108 0.275 186 V C -0.531 175.110 176.094 -0.755 0.000 1.047 186 V CA -1.765 60.163 62.300 -0.620 0.000 0.955 186 V CB -0.311 31.284 31.823 -0.381 0.000 0.988 186 V HN 0.432 8.118 8.190 -0.839 0.000 0.471 187 G N 5.684 114.174 108.800 -0.517 0.000 2.417 187 G HA2 0.249 4.077 3.960 -0.220 0.000 0.320 187 G HA3 0.249 4.056 3.960 -0.255 0.000 0.320 187 G C -1.552 173.307 174.900 -0.068 0.000 1.204 187 G CA -1.507 43.418 45.100 -0.291 0.000 0.923 187 G HN 0.624 8.609 8.290 -0.331 0.106 0.466 188 G N 3.009 111.812 108.800 0.005 0.000 2.828 188 G HA2 -0.370 3.701 3.960 0.013 0.000 0.262 188 G HA3 -0.370 3.567 3.960 -0.039 0.000 0.262 188 G C -1.490 173.396 174.900 -0.024 0.000 1.033 188 G CA -0.008 45.087 45.100 -0.009 0.000 1.248 188 G HN -0.126 8.216 8.290 0.086 0.000 0.551 189 L N -1.715 119.511 121.223 0.004 0.000 2.319 189 L HA 0.654 4.974 4.340 -0.033 0.000 0.267 189 L C -0.935 175.930 176.870 -0.008 0.000 1.011 189 L CA -2.301 52.528 54.840 -0.017 0.000 0.818 189 L CB 2.689 44.727 42.059 -0.036 0.000 1.316 189 L HN 0.085 8.217 8.230 0.048 0.126 0.432 190 S N 0.547 116.237 115.700 -0.015 0.000 2.737 190 S HA -0.065 4.398 4.470 -0.011 0.000 0.249 190 S C -0.624 173.975 174.600 -0.002 0.000 1.415 190 S CA 0.119 58.314 58.200 -0.010 0.000 0.967 190 S CB 0.028 63.222 63.200 -0.009 0.000 0.937 190 S HN 0.101 8.398 8.310 -0.021 0.000 0.574 191 P HA 0.097 4.522 4.420 0.009 0.000 0.247 191 P C -2.180 175.121 177.300 0.002 0.000 1.225 191 P CA 0.677 63.779 63.100 0.004 0.000 0.768 191 P CB 0.134 31.835 31.700 0.002 0.000 1.020 192 D N -6.441 113.956 120.400 -0.004 0.000 3.281 192 D HA -0.067 4.566 4.640 -0.011 0.000 0.140 192 D C -1.655 174.633 176.300 -0.021 0.000 1.015 192 D CA -0.390 53.603 54.000 -0.011 0.000 1.829 192 D CB -1.753 39.043 40.800 -0.007 0.000 0.864 192 D HN -0.563 7.693 8.370 -0.007 0.109 0.843 193 T N 2.426 116.960 114.554 -0.033 0.000 2.870 193 T HA 0.065 4.398 4.350 -0.028 0.000 0.300 193 T C -1.338 173.330 174.700 -0.054 0.000 0.989 193 T CA -0.752 61.322 62.100 -0.044 0.000 1.139 193 T CB 0.376 69.204 68.868 -0.065 0.000 0.920 193 T HN 0.046 8.265 8.240 -0.035 0.000 0.537 194 P HA 0.182 4.576 4.420 -0.043 0.000 0.286 194 P C 0.380 177.644 177.300 -0.059 0.000 1.321 194 P CA -0.729 62.346 63.100 -0.040 0.000 0.790 194 P CB 0.706 32.395 31.700 -0.018 0.000 0.897 195 E N 4.830 124.978 120.200 -0.086 0.000 2.339 195 E HA -0.479 3.765 4.350 -0.177 0.000 0.201 195 E C 1.151 177.703 176.600 -0.080 0.000 1.015 195 E CA 3.141 59.468 56.400 -0.122 0.000 0.841 195 E CB -1.349 28.276 29.700 -0.125 0.000 0.754 195 E HN 0.567 8.879 8.360 -0.080 0.000 0.508 196 E N -0.938 119.239 120.200 -0.038 0.000 2.077 196 E HA -0.243 4.102 4.350 -0.009 0.000 0.193 196 E C 2.346 178.963 176.600 0.030 0.000 0.989 196 E CA 2.756 59.152 56.400 -0.006 0.000 0.800 196 E CB -0.765 28.936 29.700 0.001 0.000 0.746 196 E HN 0.409 8.672 8.360 -0.038 0.074 0.452 197 K N -1.153 119.272 120.400 0.042 0.000 2.044 197 K HA -0.145 4.243 4.320 0.113 0.000 0.204 197 K C 2.470 179.181 176.600 0.184 0.000 1.049 197 K CA 3.072 59.424 56.287 0.108 0.000 0.945 197 K CB 0.070 32.633 32.500 0.106 0.000 0.724 197 K HN -0.447 7.814 8.250 0.018 0.000 0.440 198 I N -2.139 118.480 120.570 0.082 0.000 2.381 198 I HA -0.552 3.778 4.170 0.267 0.000 0.255 198 I C 1.779 177.938 176.117 0.070 0.000 1.140 198 I CA 3.553 64.838 61.300 -0.025 0.000 1.404 198 I CB -1.007 36.740 38.000 -0.421 0.000 1.075 198 I HN -0.714 7.502 8.210 0.009 0.000 0.433 199 R N -2.473 118.060 120.500 0.055 0.000 2.119 199 R HA -0.347 4.017 4.340 0.040 0.000 0.222 199 R C 1.436 177.858 176.300 0.203 0.000 1.088 199 R CA 3.175 59.325 56.100 0.083 0.000 0.984 199 R CB 0.149 30.464 30.300 0.024 0.000 0.884 199 R HN 0.013 8.211 8.270 0.026 0.087 0.447 200 E N -0.145 120.187 120.200 0.220 0.000 2.030 200 E HA -0.321 4.127 4.350 0.164 0.000 0.189 200 E C 1.976 178.744 176.600 0.280 0.000 0.974 200 E CA 2.964 59.486 56.400 0.203 0.000 0.807 200 E CB -0.368 29.415 29.700 0.139 0.000 0.771 200 E HN 0.334 8.646 8.360 0.196 0.165 0.451 201 Y N 2.052 122.478 120.300 0.210 0.000 2.081 201 Y HA -0.440 4.090 4.550 -0.034 0.000 0.280 201 Y C 1.885 177.850 175.900 0.108 0.000 1.163 201 Y CA 3.481 61.647 58.100 0.109 0.000 1.135 201 Y CB 0.003 38.572 38.460 0.182 0.000 0.970 201 Y HN 0.459 8.910 8.280 0.469 0.110 0.498 202 F N -4.559 115.790 119.950 0.664 0.000 2.293 202 F HA -0.082 5.254 4.527 1.348 0.000 0.297 202 F C 2.396 178.595 175.800 0.666 0.000 1.089 202 F CA 2.499 61.025 58.000 0.876 0.000 1.377 202 F CB -1.074 38.294 39.000 0.613 0.000 1.051 202 F HN -0.563 8.558 8.300 1.368 0.000 0.511 203 G N -0.032 109.100 108.800 0.552 0.000 2.453 203 G HA2 -0.367 3.902 3.960 0.369 0.000 0.215 203 G HA3 -0.367 3.896 3.960 0.251 -0.152 0.215 203 G C 1.972 177.052 174.900 0.300 0.000 1.201 203 G CA 1.563 46.877 45.100 0.357 0.000 0.784 203 G HN -0.631 7.781 8.290 0.520 0.190 0.545 204 G N 0.576 109.500 108.800 0.206 0.000 2.485 204 G HA2 -0.295 3.714 3.960 0.083 0.000 0.221 204 G HA3 -0.295 3.684 3.960 0.003 -0.018 0.221 204 G C 1.180 176.151 174.900 0.118 0.000 1.115 204 G CA 1.170 46.325 45.100 0.091 0.000 0.751 204 G HN 0.650 8.918 8.290 0.210 0.149 0.567 205 F N 0.919 120.934 119.950 0.108 0.000 2.126 205 F HA -0.306 4.190 4.527 -0.051 0.000 0.299 205 F C -0.283 175.539 175.800 0.037 0.000 1.096 205 F CA 1.128 59.154 58.000 0.043 0.000 1.255 205 F CB 0.546 39.617 39.000 0.117 0.000 0.997 205 F HN -0.804 7.629 8.300 0.385 0.097 0.479 206 G N -4.555 104.470 108.800 0.376 0.000 2.593 206 G HA2 -0.063 4.002 3.960 0.175 0.000 0.103 206 G HA3 -0.063 3.998 3.960 0.168 0.000 0.103 206 G C -2.457 172.617 174.900 0.290 0.000 1.103 206 G CA -0.046 45.198 45.100 0.240 0.000 1.109 206 G HN -0.693 7.781 8.290 0.492 0.111 0.516 207 E N 2.081 122.446 120.200 0.275 0.000 1.993 207 E HA 0.127 4.601 4.350 0.206 0.000 0.271 207 E C -1.054 175.749 176.600 0.339 0.000 1.008 207 E CA -0.927 55.621 56.400 0.247 0.000 0.814 207 E CB 0.190 29.985 29.700 0.157 0.000 1.098 207 E HN 0.124 8.621 8.360 0.228 0.000 0.407 208 V N 6.142 126.216 119.914 0.267 0.000 2.637 208 V HA -0.339 3.680 4.120 -0.168 0.000 0.296 208 V C -0.849 175.221 176.094 -0.040 0.000 1.046 208 V CA 1.516 63.817 62.300 0.002 0.000 1.066 208 V CB 0.631 32.401 31.823 -0.088 0.000 0.968 208 V HN -0.021 8.317 8.190 0.247 0.000 0.483 209 E N 7.384 127.512 120.200 -0.119 0.000 2.057 209 E HA 0.070 4.409 4.350 -0.017 0.000 0.190 209 E C -0.379 176.161 176.600 -0.100 0.000 0.969 209 E CA 0.800 57.162 56.400 -0.063 0.000 0.812 209 E CB 1.464 31.146 29.700 -0.030 0.000 0.777 209 E HN 0.890 8.982 8.360 -0.254 0.116 0.455 210 S N -3.221 112.377 115.700 -0.170 0.000 2.578 210 S HA 0.133 4.520 4.470 -0.139 0.000 0.272 210 S C -2.287 172.175 174.600 -0.230 0.000 1.145 210 S CA -0.334 57.770 58.200 -0.160 0.000 0.835 210 S CB 2.129 65.264 63.200 -0.109 0.000 1.104 210 S HN -0.010 8.156 8.310 -0.239 0.000 0.458 211 I N -0.233 120.210 120.570 -0.212 0.000 2.478 211 I HA 0.508 4.651 4.170 -0.306 -0.157 0.287 211 I C -0.941 175.061 176.117 -0.192 0.000 1.042 211 I CA -0.858 60.285 61.300 -0.262 0.000 1.067 211 I CB 2.498 40.304 38.000 -0.324 0.000 1.233 211 I HN 0.306 8.415 8.210 -0.167 0.000 0.431 212 E N 6.514 126.609 120.200 -0.175 0.000 2.207 212 E HA 0.378 4.651 4.350 -0.129 0.000 0.250 212 E C -1.798 174.702 176.600 -0.166 0.000 0.890 212 E CA -2.037 54.278 56.400 -0.141 0.000 0.749 212 E CB 0.994 30.622 29.700 -0.119 0.000 1.193 212 E HN 0.594 8.847 8.360 -0.178 0.000 0.423 213 L N 6.156 127.285 121.223 -0.158 0.000 2.270 213 L HA 0.357 4.550 4.340 -0.245 0.000 0.286 213 L C -1.538 175.280 176.870 -0.086 0.000 1.059 213 L CA -2.049 52.693 54.840 -0.163 0.000 0.839 213 L CB -0.162 41.813 42.059 -0.141 0.000 1.221 213 L HN 0.333 8.482 8.230 -0.136 0.000 0.431 214 P HA 0.037 4.471 4.420 0.023 0.000 0.276 214 P C -1.571 175.779 177.300 0.085 0.000 1.235 214 P CA -0.254 62.876 63.100 0.051 0.000 0.772 214 P CB 0.497 32.303 31.700 0.177 0.000 0.871 215 M N 2.516 122.148 119.600 0.054 0.000 2.326 215 M HA 0.310 4.832 4.480 0.069 0.000 0.292 215 M C -1.267 175.058 176.300 0.041 0.000 1.081 215 M CA -0.258 55.071 55.300 0.049 0.000 0.919 215 M CB 3.353 35.967 32.600 0.023 0.000 1.634 215 M HN -0.115 8.197 8.290 0.036 0.000 0.451 216 D N 3.663 124.089 120.400 0.044 0.000 2.441 216 D HA 0.195 4.851 4.640 0.028 0.000 0.231 216 D C -0.827 175.487 176.300 0.022 0.000 1.073 216 D CA -0.749 53.271 54.000 0.032 0.000 0.850 216 D CB 1.781 42.603 40.800 0.036 0.000 1.062 216 D HN 0.145 8.545 8.370 0.051 0.000 0.524 217 N N 4.116 122.825 118.700 0.016 0.000 2.463 217 N HA -0.109 4.638 4.740 0.012 0.000 0.181 217 N C 0.698 176.214 175.510 0.009 0.000 1.078 217 N CA 1.318 54.375 53.050 0.011 0.000 0.902 217 N CB 0.348 38.839 38.487 0.007 0.000 0.970 217 N HN 0.435 8.824 8.380 0.015 0.000 0.451 218 K N -1.327 119.079 120.400 0.010 0.000 2.067 218 K HA -0.090 4.234 4.320 0.007 0.000 0.203 218 K C 0.805 177.411 176.600 0.009 0.000 1.048 218 K CA 1.964 58.256 56.287 0.008 0.000 0.954 218 K CB 0.171 32.675 32.500 0.008 0.000 0.737 218 K HN -0.107 8.100 8.250 0.012 0.051 0.444 219 T N -4.774 109.787 114.554 0.011 0.000 2.958 219 T HA 0.024 4.379 4.350 0.008 0.000 0.256 219 T C -0.719 173.989 174.700 0.013 0.000 0.983 219 T CA -0.584 61.522 62.100 0.011 0.000 0.924 219 T CB 1.238 70.112 68.868 0.010 0.000 1.136 219 T HN -0.471 7.778 8.240 0.014 0.000 0.506 220 N N 0.988 119.699 118.700 0.018 0.000 2.696 220 N HA -0.385 4.482 4.740 0.028 -0.110 0.256 220 N C -1.095 174.428 175.510 0.021 0.000 1.031 220 N CA 1.167 54.230 53.050 0.022 0.000 0.730 220 N CB -1.105 37.392 38.487 0.017 0.000 0.894 220 N HN -0.459 7.851 8.380 0.019 0.082 0.544 221 K N -1.638 118.776 120.400 0.023 0.000 2.168 221 K HA -0.294 4.032 4.320 0.009 0.000 0.244 221 K C 0.968 177.576 176.600 0.014 0.000 1.065 221 K CA 1.023 57.319 56.287 0.015 0.000 0.808 221 K CB 0.500 33.009 32.500 0.014 0.000 1.080 221 K HN -0.211 8.056 8.250 0.028 0.000 0.526 222 R N -0.864 119.634 120.500 -0.002 0.000 2.555 222 R HA -0.007 4.336 4.340 0.005 0.000 0.272 222 R C -0.244 176.035 176.300 -0.035 0.000 1.089 222 R CA 0.695 56.790 56.100 -0.009 0.000 1.126 222 R CB -1.397 28.894 30.300 -0.014 0.000 1.250 222 R HN 0.428 8.692 8.270 -0.009 0.000 0.551 223 R N -3.452 117.031 120.500 -0.029 0.000 2.148 223 R HA -0.131 4.016 4.340 -0.321 0.000 0.223 223 R C 0.681 177.029 176.300 0.079 0.000 1.088 223 R CA 0.363 56.392 56.100 -0.119 0.000 0.985 223 R CB -0.887 29.413 30.300 -0.001 0.000 0.880 223 R HN -0.395 7.768 8.270 0.007 0.111 0.451 224 G N 1.572 110.457 108.800 0.141 0.000 2.173 224 G HA2 -0.373 3.687 3.960 0.166 0.000 0.268 224 G HA3 -0.373 3.641 3.960 0.089 0.000 0.268 224 G C -1.531 173.520 174.900 0.252 0.000 0.522 224 G CA 1.030 46.228 45.100 0.165 0.000 1.020 224 G HN -0.181 8.131 8.290 0.088 0.031 0.416 225 F N -0.852 119.074 119.950 -0.040 0.000 2.831 225 F HA 0.426 4.939 4.527 -0.141 -0.071 0.318 225 F C -3.194 172.548 175.800 -0.097 0.000 1.174 225 F CA -2.651 55.280 58.000 -0.115 0.000 0.918 225 F CB 2.013 40.904 39.000 -0.182 0.000 1.364 225 F HN -0.603 8.089 8.300 0.642 -0.006 0.475 226 C N -3.819 115.060 119.300 -0.702 0.000 2.888 226 C HA 0.422 4.453 4.460 -0.715 0.000 0.308 226 C C -2.271 172.290 174.990 -0.715 0.000 1.213 226 C CA -3.165 55.439 59.018 -0.689 0.000 1.461 226 C CB 2.752 30.252 27.740 -0.399 0.000 1.934 226 C HN 0.107 8.019 8.230 -0.530 0.000 0.474 227 F N 0.106 119.704 119.950 -0.588 0.000 2.458 227 F HA 0.471 4.950 4.527 -0.273 -0.115 0.330 227 F C -0.902 174.703 175.800 -0.324 0.000 1.082 227 F CA -1.045 56.747 58.000 -0.346 0.000 0.995 227 F CB 4.162 43.034 39.000 -0.214 0.000 1.170 227 F HN 0.210 8.359 8.300 -0.251 0.000 0.478 228 I N 1.880 122.399 120.570 -0.085 0.000 2.548 228 I HA 0.527 4.674 4.170 -0.312 -0.164 0.287 228 I C -1.197 174.826 176.117 -0.158 0.000 1.103 228 I CA -1.026 60.118 61.300 -0.259 0.000 1.049 228 I CB 3.642 41.350 38.000 -0.487 0.000 1.232 228 I HN 0.967 9.173 8.210 -0.006 0.000 0.429 229 T N 8.405 122.829 114.554 -0.216 0.000 2.829 229 T HA 0.442 4.930 4.350 0.053 -0.107 0.282 229 T C -0.976 173.569 174.700 -0.258 0.000 0.990 229 T CA -0.640 61.400 62.100 -0.100 0.000 1.028 229 T CB 1.310 70.154 68.868 -0.039 0.000 0.951 229 T HN 0.762 8.848 8.240 -0.255 0.000 0.460 230 F N 5.901 125.879 119.950 0.047 0.000 2.444 230 F HA 0.201 4.913 4.527 0.062 -0.148 0.342 230 F C -0.228 175.592 175.800 0.034 0.000 1.121 230 F CA -0.804 57.224 58.000 0.048 0.000 0.997 230 F CB 1.994 41.016 39.000 0.036 0.000 1.130 230 F HN 0.178 8.648 8.300 0.283 0.000 0.454 231 K N 1.541 122.050 120.400 0.180 0.000 2.113 231 K HA -0.318 4.053 4.320 0.085 0.000 0.208 231 K C 0.623 177.299 176.600 0.126 0.000 1.047 231 K CA 3.099 59.457 56.287 0.117 0.000 0.928 231 K CB -0.143 32.411 32.500 0.090 0.000 0.716 231 K HN 0.135 8.454 8.250 0.160 0.026 0.446 232 E N -1.944 118.357 120.200 0.168 0.000 2.561 232 E HA -0.067 4.328 4.350 0.075 0.000 0.254 232 E C -1.470 175.182 176.600 0.086 0.000 1.213 232 E CA -0.165 56.298 56.400 0.105 0.000 0.995 232 E CB 1.651 31.400 29.700 0.081 0.000 1.233 232 E HN -0.872 7.619 8.360 0.241 0.014 0.556 233 E N -4.624 115.579 120.200 0.005 0.000 2.660 233 E HA 0.091 4.433 4.350 -0.013 0.000 0.216 233 E C 0.472 176.989 176.600 -0.138 0.000 0.986 233 E CA 0.328 56.705 56.400 -0.038 0.000 1.037 233 E CB 0.465 30.159 29.700 -0.010 0.000 1.041 233 E HN 0.270 8.628 8.360 -0.003 0.000 0.480 234 E N 1.353 121.443 120.200 -0.184 0.000 2.030 234 E HA 0.075 4.321 4.350 -0.173 0.000 0.189 234 E C 0.021 176.329 176.600 -0.487 0.000 0.974 234 E CA 3.346 59.607 56.400 -0.232 0.000 0.807 234 E CB -3.086 26.532 29.700 -0.136 0.000 0.771 234 E HN 0.520 8.799 8.360 -0.135 0.000 0.451 235 P HA -0.175 3.059 4.420 -1.976 0.000 0.217 235 P C 1.002 177.430 177.300 -1.453 0.000 1.148 235 P CA 3.336 65.405 63.100 -1.718 0.000 0.834 235 P CB -0.701 29.426 31.700 -2.621 0.000 0.783 236 V N -3.338 116.018 119.914 -0.929 0.000 2.379 236 V HA -0.368 3.583 4.120 -0.282 0.000 0.245 236 V C 1.694 177.641 176.094 -0.244 0.000 1.044 236 V CA 4.176 66.249 62.300 -0.377 0.000 1.036 236 V CB -0.778 30.984 31.823 -0.101 0.000 0.664 236 V HN 0.110 7.759 8.190 -0.855 0.028 0.453 237 K N -1.231 119.027 120.400 -0.236 0.000 2.097 237 K HA -0.224 4.045 4.320 -0.085 0.000 0.206 237 K C 2.048 178.572 176.600 -0.127 0.000 1.049 237 K CA 2.892 59.097 56.287 -0.136 0.000 0.933 237 K CB -0.269 32.166 32.500 -0.109 0.000 0.717 237 K HN -0.194 7.682 8.250 -0.281 0.205 0.442 238 K N -2.154 118.121 120.400 -0.208 0.000 2.067 238 K HA -0.031 4.552 4.320 -0.043 -0.289 0.203 238 K C 2.306 178.885 176.600 -0.034 0.000 1.048 238 K CA 1.829 58.053 56.287 -0.105 0.000 0.954 238 K CB 0.181 32.655 32.500 -0.043 0.000 0.737 238 K HN -0.195 7.840 8.250 -0.342 0.011 0.444 239 I N 0.714 121.190 120.570 -0.156 0.000 2.113 239 I HA -0.583 3.930 4.170 0.572 0.000 0.242 239 I C 2.470 178.747 176.117 0.267 0.000 1.057 239 I CA 4.320 65.738 61.300 0.196 0.000 1.314 239 I CB -0.002 37.995 38.000 -0.005 0.000 1.022 239 I HN 0.262 8.036 8.210 -0.532 0.117 0.408 240 M N -3.373 116.287 119.600 0.100 0.000 2.202 240 M HA -0.278 4.438 4.480 0.138 -0.153 0.262 240 M C 1.178 177.527 176.300 0.082 0.000 1.063 240 M CA 3.250 58.610 55.300 0.100 0.000 1.097 240 M CB -0.037 32.594 32.600 0.053 0.000 1.382 240 M HN -0.568 7.729 8.290 0.012 0.000 0.413 241 E N -4.564 115.669 120.200 0.054 0.000 2.285 241 E HA -0.123 4.237 4.350 0.016 0.000 0.194 241 E C 0.050 176.662 176.600 0.019 0.000 0.997 241 E CA 0.636 57.051 56.400 0.025 0.000 0.845 241 E CB -0.105 29.600 29.700 0.008 0.000 0.782 241 E HN -0.309 7.935 8.360 0.042 0.141 0.491 242 K N 0.965 121.395 120.400 0.050 0.000 2.315 242 K HA 0.022 4.309 4.320 -0.055 0.000 0.291 242 K C 0.005 176.597 176.600 -0.012 0.000 1.074 242 K CA -1.594 54.674 56.287 -0.031 0.000 0.936 242 K CB -0.607 31.762 32.500 -0.219 0.000 1.049 242 K HN -0.416 7.726 8.250 0.116 0.177 0.471 243 K N 3.114 123.461 120.400 -0.089 0.000 2.059 243 K HA -0.354 3.851 4.320 -0.191 0.000 0.212 243 K C -0.309 176.140 176.600 -0.252 0.000 1.050 243 K CA 2.471 58.619 56.287 -0.232 0.000 0.927 243 K CB 0.284 32.577 32.500 -0.345 0.000 0.714 243 K HN 0.384 8.580 8.250 -0.090 0.000 0.447 244 Y N -7.031 113.285 120.300 0.026 0.000 2.553 244 Y HA 0.119 4.748 4.550 0.131 0.000 0.347 244 Y C -0.578 175.320 175.900 -0.003 0.000 1.019 244 Y CA -1.729 56.408 58.100 0.062 0.000 1.032 244 Y CB 3.052 41.537 38.460 0.042 0.000 1.284 244 Y HN -0.640 7.632 8.280 -0.011 0.001 0.466 245 H N 0.136 119.345 119.070 0.232 0.000 2.621 245 H HA 0.296 4.979 4.556 0.212 0.000 0.360 245 H C -1.434 173.940 175.328 0.077 0.000 1.163 245 H CA -1.382 54.748 56.048 0.137 0.000 1.194 245 H CB 4.263 34.036 29.762 0.019 0.000 1.649 245 H HN 0.337 8.771 8.280 0.440 0.111 0.532 246 N N 1.963 120.804 118.700 0.235 0.000 2.540 246 N HA 0.181 5.120 4.740 0.100 -0.139 0.275 246 N C -1.417 174.221 175.510 0.213 0.000 1.053 246 N CA -0.222 52.934 53.050 0.176 0.000 0.876 246 N CB 2.251 40.832 38.487 0.155 0.000 1.284 246 N HN -0.024 8.596 8.380 0.400 0.000 0.518 247 V N 3.993 123.950 119.914 0.072 0.000 2.318 247 V HA 0.185 4.458 4.120 0.256 0.000 0.271 247 V C -0.098 176.068 176.094 0.120 0.000 1.030 247 V CA -2.134 60.231 62.300 0.109 0.000 0.844 247 V CB -1.358 30.493 31.823 0.047 0.000 1.015 247 V HN 0.808 8.910 8.190 0.039 0.112 0.460 248 G N 7.668 116.563 108.800 0.158 0.000 4.297 248 G HA2 -0.437 3.580 3.960 0.095 0.000 0.359 248 G HA3 -0.437 3.572 3.960 0.082 0.000 0.359 248 G C 0.200 175.138 174.900 0.063 0.000 1.454 248 G CA 2.272 47.430 45.100 0.097 0.000 1.272 248 G HN 0.159 8.590 8.290 0.235 0.000 0.797 249 L N 0.224 121.473 121.223 0.044 0.000 2.547 249 L HA 0.333 4.689 4.340 0.027 0.000 0.218 249 L C 0.284 177.165 176.870 0.019 0.000 1.048 249 L CA 0.072 54.927 54.840 0.026 0.000 0.859 249 L CB 0.855 42.923 42.059 0.016 0.000 1.128 249 L HN -0.016 8.227 8.230 0.043 0.013 0.483 250 S N 1.089 116.798 115.700 0.015 0.000 2.592 250 S HA -0.011 4.454 4.470 -0.008 0.000 0.271 250 S C -1.129 173.475 174.600 0.007 0.000 1.326 250 S CA 0.346 58.546 58.200 -0.000 0.000 1.024 250 S CB 1.157 64.349 63.200 -0.015 0.000 0.921 250 S HN -0.226 8.096 8.310 0.019 0.000 0.527 251 K N 0.126 120.519 120.400 -0.012 0.000 2.687 251 K HA 0.352 4.762 4.320 0.033 -0.070 0.249 251 K C -1.766 174.804 176.600 -0.049 0.000 0.994 251 K CA -1.009 55.273 56.287 -0.008 0.000 0.913 251 K CB 1.949 34.436 32.500 -0.022 0.000 1.202 251 K HN 0.152 8.386 8.250 -0.028 0.000 0.460 252 C N 1.307 120.607 119.300 -0.001 0.000 2.707 252 C HA 0.292 4.814 4.460 -0.083 -0.113 0.313 252 C C -0.688 174.370 174.990 0.112 0.000 1.209 252 C CA -2.596 56.410 59.018 -0.020 0.000 1.635 252 C CB 4.300 32.003 27.740 -0.062 0.000 2.206 252 C HN 0.196 8.455 8.230 0.049 0.000 0.485 253 E N 2.100 122.392 120.200 0.153 0.000 2.104 253 E HA 0.031 4.764 4.350 0.639 0.000 0.278 253 E C -0.906 175.790 176.600 0.161 0.000 1.127 253 E CA -0.525 56.103 56.400 0.381 0.000 0.897 253 E CB 0.669 30.655 29.700 0.477 0.000 1.043 253 E HN 0.825 9.132 8.360 0.052 0.084 0.410 254 I N 8.601 129.314 120.570 0.239 0.000 2.304 254 I HA 0.278 4.566 4.170 -0.094 -0.174 0.291 254 I C -0.941 175.287 176.117 0.184 0.000 1.018 254 I CA -0.757 60.588 61.300 0.075 0.000 1.260 254 I CB 0.433 38.322 38.000 -0.184 0.000 1.390 254 I HN 0.199 8.691 8.210 0.471 0.000 0.475 255 K N 7.690 128.239 120.400 0.248 0.000 2.345 255 K HA 0.405 4.837 4.320 0.186 0.000 0.255 255 K C -0.645 176.106 176.600 0.251 0.000 0.934 255 K CA -2.007 54.437 56.287 0.262 0.000 0.801 255 K CB 2.698 35.378 32.500 0.301 0.000 1.137 255 K HN 0.808 9.130 8.250 0.285 0.099 0.424 256 V N 4.306 124.315 119.914 0.159 0.000 2.800 256 V HA -0.417 3.935 4.120 0.155 -0.139 0.299 256 V C 0.063 176.265 176.094 0.179 0.000 1.151 256 V CA 1.539 63.928 62.300 0.148 0.000 1.297 256 V CB 0.382 32.267 31.823 0.103 0.000 0.835 256 V HN 0.445 8.713 8.190 0.129 0.000 0.484 257 A N 8.327 131.290 122.820 0.238 0.000 2.332 257 A HA 0.046 4.569 4.320 0.337 0.000 0.258 257 A C -1.471 176.342 177.584 0.382 0.000 1.087 257 A CA 0.390 52.662 52.037 0.392 0.000 0.802 257 A CB 1.661 20.976 19.000 0.525 0.000 1.042 257 A HN -0.549 7.650 8.150 0.221 0.083 0.489 258 M N -0.853 119.027 119.600 0.468 0.000 2.263 258 M HA 0.229 4.807 4.480 0.164 0.000 0.295 258 M C -1.196 175.173 176.300 0.115 0.000 1.028 258 M CA -1.133 54.295 55.300 0.213 0.000 0.921 258 M CB 2.737 35.400 32.600 0.105 0.000 1.601 258 M HN -0.212 8.542 8.290 0.774 0.000 0.440 259 S N 0.000 115.713 115.700 0.022 0.000 2.498 259 S HA 0.000 4.368 4.470 -0.170 0.000 0.327 259 S CA 0.000 58.151 58.200 -0.082 0.000 1.107 259 S CB 0.000 63.140 63.200 -0.100 0.000 0.593 259 S HN 0.000 8.340 8.310 0.049 0.000 0.517