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 1dpu_1_A DATA FIRST_RESID 202 DATA SEQUENCE ANGLTVAQNQ VLNLIKACPR PEGLNFQDLK NQLKHMSVSS IKQAVDFLSN DATA SEQUENCE EGHIYSTVDD DHFKSTDAE 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 202 A HA 0.000 4.339 4.320 0.031 0.000 0.000 202 A C 0.000 177.610 177.584 0.043 0.000 0.000 202 A CA 0.000 52.055 52.037 0.030 0.000 0.000 202 A CB 0.000 19.012 19.000 0.020 0.000 0.000 203 N N 3.954 122.679 118.700 0.041 0.000 3.178 203 N HA 0.003 4.781 4.740 0.063 0.000 0.300 203 N C -0.074 175.482 175.510 0.077 0.000 1.242 203 N CA -0.893 52.191 53.050 0.056 0.000 1.192 203 N CB -0.124 38.387 38.487 0.039 0.000 1.463 203 N HN 0.276 8.676 8.380 0.033 0.000 0.539 204 G N 2.437 111.298 108.800 0.102 0.000 3.325 204 G HA2 0.016 4.033 3.960 0.095 0.000 0.242 204 G HA3 0.016 4.053 3.960 0.128 0.000 0.242 204 G C -1.232 173.801 174.900 0.222 0.000 1.120 204 G CA 0.216 45.394 45.100 0.130 0.000 1.778 204 G HN 0.131 8.412 8.290 0.096 0.067 0.610 205 L N -0.574 120.762 121.223 0.187 0.000 2.415 205 L HA 0.368 4.925 4.340 0.362 0.000 0.256 205 L C -1.239 175.680 176.870 0.083 0.000 1.010 205 L CA -2.158 52.824 54.840 0.235 0.000 0.826 205 L CB 3.762 45.976 42.059 0.259 0.000 1.405 205 L HN -0.160 8.052 8.230 0.119 0.090 0.410 206 T N -2.362 112.204 114.554 0.019 0.000 2.867 206 T HA 0.231 4.573 4.350 -0.014 0.000 0.282 206 T C 1.331 176.036 174.700 0.009 0.000 1.000 206 T CA -1.928 60.160 62.100 -0.020 0.000 1.042 206 T CB 1.840 70.656 68.868 -0.087 0.000 0.973 206 T HN -0.073 8.180 8.240 0.021 0.000 0.465 207 V N 5.385 125.301 119.914 0.004 0.000 2.363 207 V HA -0.571 3.656 4.120 0.017 -0.097 0.254 207 V C 1.543 177.646 176.094 0.015 0.000 1.074 207 V CA 4.816 67.121 62.300 0.009 0.000 1.069 207 V CB -0.600 31.222 31.823 -0.002 0.000 0.659 207 V HN 0.650 8.837 8.190 -0.004 0.000 0.455 208 A N -2.200 120.626 122.820 0.010 0.000 1.877 208 A HA -0.292 4.056 4.320 0.046 0.000 0.216 208 A C 2.393 179.995 177.584 0.030 0.000 1.186 208 A CA 3.036 55.090 52.037 0.028 0.000 0.620 208 A CB -0.967 18.047 19.000 0.024 0.000 0.822 208 A HN 0.015 8.148 8.150 -0.004 0.015 0.443 209 Q N -1.283 118.533 119.800 0.027 0.000 2.079 209 Q HA -0.405 3.961 4.340 0.042 0.000 0.200 209 Q C 2.644 178.695 176.000 0.084 0.000 0.974 209 Q CA 3.380 59.222 55.803 0.065 0.000 0.840 209 Q CB -0.097 28.709 28.738 0.113 0.000 0.898 209 Q HN -0.018 8.158 8.270 0.011 0.102 0.430 210 N N 0.899 119.646 118.700 0.078 0.000 2.036 210 N HA -0.417 4.362 4.740 0.065 0.000 0.195 210 N C 2.246 177.776 175.510 0.032 0.000 1.037 210 N CA 4.420 57.504 53.050 0.056 0.000 0.855 210 N CB -0.184 38.327 38.487 0.041 0.000 1.033 210 N HN 0.408 8.720 8.380 0.070 0.110 0.423 211 Q N -0.080 119.738 119.800 0.030 0.000 2.014 211 Q HA -0.404 3.948 4.340 0.021 0.000 0.207 211 Q C 2.348 178.358 176.000 0.017 0.000 0.993 211 Q CA 3.336 59.155 55.803 0.027 0.000 0.850 211 Q CB 0.102 28.865 28.738 0.043 0.000 0.916 211 Q HN -0.053 8.125 8.270 0.033 0.112 0.417 212 V N 0.222 120.142 119.914 0.010 0.000 2.252 212 V HA -0.500 3.601 4.120 -0.032 0.000 0.249 212 V C 1.972 178.051 176.094 -0.024 0.000 1.056 212 V CA 4.377 66.662 62.300 -0.025 0.000 1.022 212 V CB -0.570 31.220 31.823 -0.055 0.000 0.641 212 V HN 0.261 8.355 8.190 0.021 0.108 0.445 213 L N -0.978 120.244 121.223 -0.002 0.000 2.013 213 L HA -0.495 3.842 4.340 -0.005 0.000 0.212 213 L C 1.539 178.407 176.870 -0.003 0.000 1.073 213 L CA 3.744 58.587 54.840 0.004 0.000 0.753 213 L CB -0.567 41.511 42.059 0.030 0.000 0.890 213 L HN 0.394 8.528 8.230 0.018 0.107 0.432 214 N N -0.444 118.255 118.700 -0.002 0.000 2.069 214 N HA -0.406 4.329 4.740 -0.008 0.000 0.191 214 N C 2.303 177.811 175.510 -0.003 0.000 1.031 214 N CA 3.834 56.882 53.050 -0.003 0.000 0.852 214 N CB 0.023 38.511 38.487 0.000 0.000 1.018 214 N HN 0.113 8.320 8.380 0.005 0.175 0.423 215 L N -0.071 121.150 121.223 -0.004 0.000 1.990 215 L HA -0.335 4.003 4.340 -0.004 0.000 0.213 215 L C 2.115 178.978 176.870 -0.012 0.000 1.072 215 L CA 3.486 58.321 54.840 -0.008 0.000 0.755 215 L CB -0.983 41.069 42.059 -0.013 0.000 0.889 215 L HN 0.366 8.594 8.230 -0.003 0.000 0.432 216 I N -2.507 118.055 120.570 -0.015 0.000 2.151 216 I HA -0.555 3.607 4.170 -0.014 0.000 0.243 216 I C 2.242 178.360 176.117 0.003 0.000 1.080 216 I CA 4.170 65.465 61.300 -0.008 0.000 1.339 216 I CB -0.261 37.737 38.000 -0.004 0.000 1.039 216 I HN 0.431 8.628 8.210 -0.020 0.000 0.409 217 K N -1.083 119.321 120.400 0.008 0.000 2.103 217 K HA -0.209 4.128 4.320 0.028 0.000 0.204 217 K C 1.517 178.123 176.600 0.009 0.000 1.052 217 K CA 2.210 58.506 56.287 0.015 0.000 0.945 217 K CB -0.155 32.352 32.500 0.012 0.000 0.722 217 K HN -0.003 8.143 8.250 0.003 0.106 0.443 218 A N -1.209 121.612 122.820 0.003 0.000 1.984 218 A HA 0.044 4.366 4.320 0.004 0.000 0.214 218 A C 0.419 178.004 177.584 0.000 0.000 1.173 218 A CA 0.967 53.005 52.037 0.002 0.000 0.673 218 A CB 0.391 19.392 19.000 0.001 0.000 0.830 218 A HN 0.050 8.095 8.150 0.000 0.106 0.453 219 C N 1.588 120.886 119.300 -0.004 0.000 2.601 219 C HA -0.049 4.408 4.460 -0.005 0.000 0.405 219 C C -0.536 174.450 174.990 -0.007 0.000 1.441 219 C CA -1.882 57.131 59.018 -0.008 0.000 1.555 219 C CB 0.724 28.454 27.740 -0.016 0.000 2.450 219 C HN -0.249 7.978 8.230 -0.006 0.000 0.614 220 P HA 0.163 4.585 4.420 0.003 0.000 0.230 220 P C -1.585 175.714 177.300 -0.002 0.000 1.791 220 P CA -0.095 63.005 63.100 0.000 0.000 1.020 220 P CB -1.219 30.483 31.700 0.003 0.000 1.977 221 R N 1.979 122.475 120.500 -0.006 0.000 2.534 221 R HA 0.433 4.772 4.340 -0.002 0.000 0.301 221 R C -1.345 174.956 176.300 0.002 0.000 0.961 221 R CA -3.190 52.905 56.100 -0.008 0.000 0.871 221 R CB 2.090 32.373 30.300 -0.029 0.000 1.170 221 R HN -0.267 7.937 8.270 -0.009 0.061 0.446 222 P HA -0.260 4.181 4.420 0.035 0.000 0.215 222 P C 0.602 177.942 177.300 0.067 0.000 1.157 222 P CA 1.898 65.021 63.100 0.037 0.000 0.874 222 P CB 0.344 32.066 31.700 0.036 0.000 0.790 223 E N -2.895 117.347 120.200 0.070 0.000 2.651 223 E HA -0.114 4.487 4.350 0.418 0.000 0.236 223 E C 0.876 177.330 176.600 -0.244 0.000 1.422 223 E CA 0.129 56.609 56.400 0.134 0.000 1.534 223 E CB -2.145 27.642 29.700 0.146 0.000 1.381 223 E HN 0.283 8.670 8.360 0.045 0.000 0.435 224 G N 0.089 108.833 108.800 -0.093 0.000 2.672 224 G HA2 -0.443 3.482 3.960 -0.058 0.000 0.324 224 G HA3 -0.443 3.533 3.960 -0.218 -0.147 0.324 224 G C -1.594 173.194 174.900 -0.187 0.000 1.286 224 G CA 1.292 46.302 45.100 -0.150 0.000 1.004 224 G HN 0.178 8.367 8.290 0.024 0.116 0.548 225 L N 2.803 123.898 121.223 -0.214 0.000 2.529 225 L HA 0.305 4.556 4.340 -0.148 0.000 0.258 225 L C -1.828 174.962 176.870 -0.133 0.000 1.032 225 L CA -0.579 54.177 54.840 -0.139 0.000 0.899 225 L CB 1.679 43.706 42.059 -0.053 0.000 1.174 225 L HN 0.051 8.147 8.230 -0.223 0.000 0.458 226 N N 5.030 123.597 118.700 -0.221 0.000 2.395 226 N HA -0.089 4.631 4.740 -0.192 -0.095 0.246 226 N C 0.799 176.377 175.510 0.114 0.000 1.246 226 N CA 0.737 53.721 53.050 -0.111 0.000 0.879 226 N CB 0.023 38.464 38.487 -0.076 0.000 1.098 226 N HN 0.007 8.218 8.380 -0.282 0.000 0.444 227 F N 4.217 124.217 119.950 0.083 0.000 2.085 227 F HA -0.503 4.141 4.527 0.195 0.000 0.299 227 F C 1.329 177.159 175.800 0.051 0.000 1.096 227 F CA 4.913 62.998 58.000 0.142 0.000 1.227 227 F CB 0.290 39.405 39.000 0.192 0.000 0.983 227 F HN 0.631 9.119 8.300 0.314 0.000 0.482 228 Q N -2.129 117.843 119.800 0.288 0.000 2.119 228 Q HA -0.385 4.066 4.340 0.185 0.000 0.201 228 Q C 1.845 177.905 176.000 0.101 0.000 0.972 228 Q CA 3.260 59.157 55.803 0.156 0.000 0.847 228 Q CB -1.202 27.578 28.738 0.070 0.000 0.903 228 Q HN 0.404 8.811 8.270 0.236 0.004 0.433 229 D N 1.551 121.991 120.400 0.066 0.000 2.097 229 D HA -0.279 4.373 4.640 0.019 0.000 0.197 229 D C 2.252 178.565 176.300 0.022 0.000 0.984 229 D CA 4.244 58.258 54.000 0.024 0.000 0.826 229 D CB -0.119 40.675 40.800 -0.010 0.000 0.973 229 D HN -0.384 7.922 8.370 0.071 0.106 0.460 230 L N -0.317 120.923 121.223 0.028 0.000 1.978 230 L HA -0.516 3.806 4.340 -0.030 0.000 0.218 230 L C 1.265 178.128 176.870 -0.012 0.000 1.075 230 L CA 3.442 58.275 54.840 -0.011 0.000 0.767 230 L CB 0.044 42.075 42.059 -0.046 0.000 0.890 230 L HN 0.365 8.518 8.230 0.049 0.107 0.434 231 K N -2.790 117.645 120.400 0.057 0.000 2.097 231 K HA -0.391 3.917 4.320 -0.020 0.000 0.205 231 K C 2.230 178.834 176.600 0.006 0.000 1.050 231 K CA 2.897 59.212 56.287 0.046 0.000 0.938 231 K CB -0.611 31.987 32.500 0.165 0.000 0.718 231 K HN 0.283 8.513 8.250 0.145 0.107 0.442 232 N N -0.327 118.387 118.700 0.023 0.000 2.104 232 N HA -0.319 4.426 4.740 0.009 0.000 0.190 232 N C 2.782 178.289 175.510 -0.006 0.000 1.024 232 N CA 3.342 56.397 53.050 0.009 0.000 0.853 232 N CB -0.094 38.403 38.487 0.015 0.000 1.008 232 N HN -0.002 8.300 8.380 0.047 0.106 0.424 233 Q N -0.221 119.571 119.800 -0.014 0.000 1.965 233 Q HA -0.167 4.172 4.340 -0.003 0.000 0.200 233 Q C 2.260 178.233 176.000 -0.045 0.000 0.981 233 Q CA 2.570 58.363 55.803 -0.017 0.000 0.834 233 Q CB 0.591 29.320 28.738 -0.015 0.000 0.900 233 Q HN 0.205 8.469 8.270 -0.009 0.000 0.426 234 L N -0.737 120.418 121.223 -0.114 0.000 2.583 234 L HA 0.097 4.281 4.340 -0.261 0.000 0.239 234 L C -0.028 176.598 176.870 -0.407 0.000 1.347 234 L CA -0.993 53.659 54.840 -0.313 0.000 1.246 234 L CB -2.382 39.478 42.059 -0.332 0.000 1.496 234 L HN 0.345 8.519 8.230 -0.093 0.000 0.413 235 K N 0.954 121.239 120.400 -0.192 0.000 2.160 235 K HA -0.375 4.023 4.320 -0.067 -0.118 0.206 235 K C 0.931 177.472 176.600 -0.098 0.000 1.047 235 K CA 2.928 59.160 56.287 -0.092 0.000 0.930 235 K CB -0.261 32.237 32.500 -0.002 0.000 0.720 235 K HN -0.365 7.750 8.250 -0.094 0.078 0.450 236 H N -5.579 113.500 119.070 0.015 0.000 2.457 236 H HA -0.115 4.448 4.556 0.012 0.000 0.294 236 H C 0.222 175.558 175.328 0.014 0.000 1.064 236 H CA 0.398 56.453 56.048 0.012 0.000 1.330 236 H CB -0.153 29.612 29.762 0.005 0.000 1.395 236 H HN -0.072 8.027 8.280 -0.257 0.027 0.541 237 M N 2.321 121.710 119.600 -0.351 0.000 2.497 237 M HA -0.009 4.495 4.480 0.040 0.000 0.336 237 M C -1.172 175.099 176.300 -0.048 0.000 1.378 237 M CA -1.481 53.735 55.300 -0.139 0.000 1.375 237 M CB -1.291 31.154 32.600 -0.258 0.000 1.337 237 M HN -0.233 7.459 8.290 -0.714 0.169 0.461 238 S N 4.609 120.319 115.700 0.017 0.000 2.558 238 S HA -0.152 4.340 4.470 0.038 0.000 0.287 238 S C 1.584 176.232 174.600 0.081 0.000 1.321 238 S CA 0.520 58.746 58.200 0.042 0.000 1.048 238 S CB 0.604 63.830 63.200 0.043 0.000 0.844 238 S HN -0.337 7.995 8.310 0.037 0.000 0.512 239 V N 4.553 124.537 119.914 0.116 0.000 2.252 239 V HA -0.553 3.796 4.120 0.382 0.000 0.249 239 V C 1.939 178.171 176.094 0.231 0.000 1.056 239 V CA 4.707 67.140 62.300 0.221 0.000 1.022 239 V CB -0.044 31.843 31.823 0.107 0.000 0.641 239 V HN 0.571 8.810 8.190 0.083 0.000 0.445 240 S N 0.019 115.794 115.700 0.126 0.000 2.359 240 S HA -0.243 4.298 4.470 0.118 0.000 0.223 240 S C 2.094 176.747 174.600 0.088 0.000 1.039 240 S CA 3.434 61.695 58.200 0.102 0.000 1.042 240 S CB -1.033 62.201 63.200 0.058 0.000 0.915 240 S HN 0.147 8.509 8.310 0.088 0.000 0.439 241 S N 2.891 118.627 115.700 0.059 0.000 2.370 241 S HA -0.246 4.339 4.470 0.014 -0.106 0.226 241 S C 2.477 177.079 174.600 0.002 0.000 1.033 241 S CA 3.290 61.505 58.200 0.025 0.000 1.011 241 S CB -0.520 62.692 63.200 0.021 0.000 0.852 241 S HN -0.080 8.266 8.310 0.060 0.000 0.457 242 I N 1.783 122.356 120.570 0.006 0.000 2.226 242 I HA -0.384 3.688 4.170 -0.164 0.000 0.245 242 I C 1.725 177.761 176.117 -0.135 0.000 1.100 242 I CA 1.839 63.063 61.300 -0.127 0.000 1.374 242 I CB -1.434 36.429 38.000 -0.228 0.000 1.057 242 I HN 0.553 8.729 8.210 0.059 0.070 0.413 243 K N 0.953 121.428 120.400 0.126 0.000 2.057 243 K HA -0.414 4.027 4.320 0.201 0.000 0.207 243 K C 2.314 178.945 176.600 0.052 0.000 1.049 243 K CA 3.172 59.568 56.287 0.182 0.000 0.931 243 K CB -0.456 32.215 32.500 0.284 0.000 0.714 243 K HN 0.418 8.623 8.250 0.242 0.190 0.440 244 Q N -0.793 119.031 119.800 0.040 0.000 2.030 244 Q HA -0.408 3.956 4.340 0.040 0.000 0.204 244 Q C 2.407 178.416 176.000 0.015 0.000 0.986 244 Q CA 3.299 59.115 55.803 0.023 0.000 0.843 244 Q CB -0.155 28.586 28.738 0.006 0.000 0.904 244 Q HN 0.241 8.544 8.270 0.055 0.000 0.420 245 A N 0.656 123.459 122.820 -0.028 0.000 1.883 245 A HA -0.200 4.377 4.320 0.055 -0.224 0.217 245 A C 2.160 179.712 177.584 -0.053 0.000 1.186 245 A CA 2.960 54.986 52.037 -0.017 0.000 0.624 245 A CB -0.517 18.440 19.000 -0.072 0.000 0.822 245 A HN 0.266 8.281 8.150 -0.043 0.110 0.444 246 V N -0.720 119.065 119.914 -0.215 0.000 2.255 246 V HA -0.677 3.132 4.120 -0.518 0.000 0.247 246 V C 1.521 177.500 176.094 -0.192 0.000 1.051 246 V CA 4.866 66.929 62.300 -0.395 0.000 1.018 246 V CB -0.250 31.221 31.823 -0.588 0.000 0.641 246 V HN 0.442 8.386 8.190 -0.224 0.113 0.445 247 D N -0.368 119.998 120.400 -0.056 0.000 2.106 247 D HA -0.382 4.262 4.640 0.007 0.000 0.191 247 D C 1.769 178.089 176.300 0.033 0.000 0.997 247 D CA 3.603 57.611 54.000 0.013 0.000 0.834 247 D CB 0.034 40.867 40.800 0.055 0.000 0.956 247 D HN -0.053 8.184 8.370 -0.040 0.108 0.448 248 F N 0.867 120.766 119.950 -0.085 0.000 2.025 248 F HA -0.462 4.019 4.527 -0.076 0.000 0.297 248 F C 1.444 177.171 175.800 -0.121 0.000 1.132 248 F CA 3.687 61.634 58.000 -0.088 0.000 1.191 248 F CB 0.076 39.032 39.000 -0.073 0.000 0.963 248 F HN 0.090 8.506 8.300 0.193 0.000 0.481 249 L N -2.538 118.590 121.223 -0.158 0.000 2.079 249 L HA -0.565 3.488 4.340 -0.478 0.000 0.210 249 L C 2.258 178.981 176.870 -0.245 0.000 1.081 249 L CA 3.262 57.949 54.840 -0.254 0.000 0.752 249 L CB -0.733 41.295 42.059 -0.053 0.000 0.896 249 L HN 0.594 8.774 8.230 0.092 0.106 0.433 250 S N -0.206 115.397 115.700 -0.162 0.000 2.348 250 S HA -0.267 4.397 4.470 -0.018 -0.204 0.221 250 S C 2.988 177.507 174.600 -0.135 0.000 1.033 250 S CA 3.117 61.268 58.200 -0.081 0.000 1.010 250 S CB -0.031 63.161 63.200 -0.013 0.000 0.891 250 S HN 0.497 8.603 8.310 -0.148 0.115 0.442 251 N N 1.431 120.022 118.700 -0.183 0.000 2.149 251 N HA -0.213 4.456 4.740 -0.117 0.000 0.188 251 N C 1.592 176.912 175.510 -0.316 0.000 1.019 251 N CA 2.835 55.768 53.050 -0.194 0.000 0.857 251 N CB 0.102 38.502 38.487 -0.145 0.000 0.997 251 N HN 0.291 8.494 8.380 -0.171 0.075 0.426 252 E N -3.372 116.482 120.200 -0.578 0.000 2.516 252 E HA -0.019 3.977 4.350 -0.590 0.000 0.199 252 E C 0.526 176.792 176.600 -0.557 0.000 1.069 252 E CA 0.054 55.980 56.400 -0.791 0.000 0.876 252 E CB -0.430 28.361 29.700 -1.516 0.000 0.843 252 E HN -0.021 7.828 8.360 -0.677 0.105 0.530 253 G N -1.426 107.208 108.800 -0.278 0.000 2.225 253 G HA2 -0.370 3.625 3.960 -0.036 0.000 0.267 253 G HA3 -0.370 3.558 3.960 -0.053 0.000 0.267 253 G C 0.134 175.090 174.900 0.094 0.000 1.024 253 G CA 1.309 46.367 45.100 -0.070 0.000 0.784 253 G HN 0.108 8.024 8.290 -0.260 0.217 0.507 254 H N -1.896 117.138 119.070 -0.060 0.000 2.320 254 H HA 0.083 4.629 4.556 -0.016 0.000 0.309 254 H C 0.287 175.650 175.328 0.058 0.000 1.057 254 H CA 0.867 56.899 56.048 -0.025 0.000 1.374 254 H CB 0.826 30.546 29.762 -0.070 0.000 1.421 254 H HN 0.130 8.321 8.280 -0.115 0.020 0.532 255 I N -5.551 115.135 120.570 0.193 0.000 2.783 255 I HA 0.814 5.297 4.170 0.280 -0.145 0.312 255 I C -1.392 174.933 176.117 0.347 0.000 0.988 255 I CA -1.528 59.904 61.300 0.219 0.000 1.182 255 I CB 2.951 40.988 38.000 0.061 0.000 1.368 255 I HN -0.753 7.420 8.210 0.118 0.108 0.511 256 Y N -1.696 118.716 120.300 0.186 0.000 2.597 256 Y HA 0.641 5.322 4.550 0.217 0.000 0.340 256 Y C -2.304 173.787 175.900 0.318 0.000 1.097 256 Y CA -2.339 55.890 58.100 0.215 0.000 1.037 256 Y CB 2.263 40.794 38.460 0.118 0.000 1.305 256 Y HN 0.786 9.224 8.280 0.264 0.000 0.463 257 S N 0.991 116.825 115.700 0.223 0.000 2.586 257 S HA 0.453 4.903 4.470 -0.283 -0.149 0.274 257 S C -0.306 174.223 174.600 -0.119 0.000 1.281 257 S CA -0.797 57.359 58.200 -0.073 0.000 1.035 257 S CB 0.945 64.119 63.200 -0.044 0.000 0.962 257 S HN 0.257 8.769 8.310 0.337 0.000 0.512 258 T N 0.684 115.109 114.554 -0.215 0.000 2.995 258 T HA 0.125 4.440 4.350 -0.059 0.000 0.170 258 T C 1.042 175.611 174.700 -0.219 0.000 0.844 258 T CA -0.348 61.640 62.100 -0.186 0.000 1.137 258 T CB 0.482 69.210 68.868 -0.234 0.000 2.193 258 T HN 0.572 8.662 8.240 -0.250 0.000 0.384 259 V N -1.613 118.046 119.914 -0.425 0.000 2.667 259 V HA -0.043 3.938 4.120 -0.231 0.000 0.252 259 V C -0.189 175.743 176.094 -0.269 0.000 1.065 259 V CA 1.354 63.430 62.300 -0.374 0.000 1.083 259 V CB -0.094 31.414 31.823 -0.524 0.000 0.692 259 V HN -0.120 7.670 8.190 -0.667 0.000 0.468 260 D N -1.735 118.502 120.400 -0.272 0.000 2.661 260 D HA 0.172 4.740 4.640 -0.121 0.000 0.228 260 D C -0.733 175.459 176.300 -0.180 0.000 1.210 260 D CA -1.254 52.648 54.000 -0.162 0.000 0.826 260 D CB 2.962 43.694 40.800 -0.114 0.000 1.542 260 D HN -0.852 7.273 8.370 -0.347 0.037 0.447 261 D N 2.090 122.418 120.400 -0.120 0.000 2.157 261 D HA -0.243 4.356 4.640 -0.068 0.000 0.191 261 D C 0.244 176.377 176.300 -0.279 0.000 1.004 261 D CA 3.018 56.957 54.000 -0.101 0.000 0.854 261 D CB -0.118 40.681 40.800 -0.003 0.000 0.936 261 D HN 0.420 8.743 8.370 -0.078 0.000 0.446 262 D N -4.047 116.209 120.400 -0.239 0.000 2.325 262 D HA 0.115 4.637 4.640 -0.197 0.000 0.225 262 D C -1.300 174.690 176.300 -0.517 0.000 1.096 262 D CA 0.570 54.423 54.000 -0.245 0.000 0.844 262 D CB 0.664 41.518 40.800 0.090 0.000 0.925 262 D HN -0.137 8.528 8.370 -0.126 -0.371 0.513 263 H N 0.639 119.253 119.070 -0.761 0.000 2.683 263 H HA 0.306 4.663 4.556 -0.332 0.000 0.270 263 H C -2.593 172.353 175.328 -0.636 0.000 1.201 263 H CA -1.311 54.430 56.048 -0.512 0.000 1.277 263 H CB -0.113 29.488 29.762 -0.267 0.000 1.400 263 H HN -0.009 7.754 8.280 -0.536 0.195 0.504 264 F N 5.889 125.834 119.950 -0.009 0.000 2.399 264 F HA 0.742 5.380 4.527 -0.122 -0.184 0.328 264 F C -0.899 174.799 175.800 -0.170 0.000 1.084 264 F CA -0.867 57.074 58.000 -0.098 0.000 1.053 264 F CB 2.020 40.964 39.000 -0.094 0.000 1.209 264 F HN -0.446 7.683 8.300 -0.284 0.000 0.502 265 K N -2.016 118.317 120.400 -0.112 0.000 2.480 265 K HA 0.523 4.827 4.320 -0.027 0.000 0.258 265 K C -1.618 174.988 176.600 0.009 0.000 0.990 265 K CA -1.790 54.422 56.287 -0.125 0.000 0.857 265 K CB 4.904 37.267 32.500 -0.230 0.000 1.384 265 K HN 0.833 8.954 8.250 -0.214 0.000 0.446 266 S N 0.149 115.926 115.700 0.128 0.000 2.537 266 S HA 0.305 5.048 4.470 0.225 -0.139 0.275 266 S C 1.089 175.896 174.600 0.345 0.000 1.272 266 S CA -0.825 57.498 58.200 0.206 0.000 1.050 266 S CB 0.867 64.126 63.200 0.100 0.000 0.961 266 S HN 0.566 8.931 8.310 0.092 0.000 0.496 267 T N 7.491 122.244 114.554 0.332 0.000 2.701 267 T HA -0.177 4.286 4.350 0.190 0.000 0.263 267 T C 0.402 175.151 174.700 0.081 0.000 1.040 267 T CA 2.882 65.069 62.100 0.146 0.000 1.147 267 T CB 0.497 69.332 68.868 -0.054 0.000 0.865 267 T HN 0.877 9.291 8.240 0.289 0.000 0.426 268 D N -1.070 119.361 120.400 0.052 0.000 4.049 268 D HA 0.017 4.673 4.640 0.028 0.000 0.241 268 D C -2.321 173.964 176.300 -0.024 0.000 1.472 268 D CA 0.592 54.602 54.000 0.016 0.000 0.879 268 D CB 0.354 41.155 40.800 0.002 0.000 1.386 268 D HN -0.130 8.276 8.370 0.060 0.000 0.813 269 A N 0.530 123.324 122.820 -0.044 0.000 2.343 269 A HA 0.414 4.625 4.320 -0.181 0.000 0.308 269 A C -0.608 176.902 177.584 -0.123 0.000 1.092 269 A CA -0.779 51.162 52.037 -0.159 0.000 0.751 269 A CB 2.479 21.290 19.000 -0.315 0.000 1.203 269 A HN 0.253 8.404 8.150 0.001 0.000 0.452 270 E N 0.000 120.125 120.200 -0.125 0.000 2.725 270 E HA 0.000 4.321 4.350 -0.048 0.000 0.291 270 E CA 0.000 56.355 56.400 -0.074 0.000 0.976 270 E CB 0.000 29.665 29.700 -0.058 0.000 0.812 270 E HN 0.000 8.271 8.360 -0.149 0.000 0.440