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 1z1d_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 4.338 4.320 0.030 0.000 0.000 202 A C 0.000 177.605 177.584 0.035 0.000 0.000 202 A CA 0.000 52.053 52.037 0.027 0.000 0.000 202 A CB 0.000 19.011 19.000 0.019 0.000 0.000 203 N N 2.920 121.637 118.700 0.027 0.000 2.549 203 N HA -0.049 4.713 4.740 0.037 0.000 0.267 203 N C 0.261 175.795 175.510 0.040 0.000 1.182 203 N CA -0.397 52.671 53.050 0.029 0.000 1.019 203 N CB -0.040 38.454 38.487 0.010 0.000 1.380 203 N HN 0.089 8.481 8.380 0.019 0.000 0.505 204 G N 4.298 113.140 108.800 0.070 0.000 3.574 204 G HA2 0.174 4.172 3.960 0.063 0.000 0.262 204 G HA3 0.174 4.201 3.960 0.112 0.000 0.262 204 G C -1.410 173.558 174.900 0.115 0.000 1.231 204 G CA 0.001 45.156 45.100 0.090 0.000 1.608 204 G HN 0.289 8.609 8.290 0.082 0.019 0.628 205 L N -0.590 120.664 121.223 0.052 0.000 2.376 205 L HA 0.287 4.606 4.340 -0.033 0.000 0.258 205 L C -1.405 175.430 176.870 -0.058 0.000 1.013 205 L CA -1.711 53.130 54.840 0.001 0.000 0.822 205 L CB 3.866 45.949 42.059 0.041 0.000 1.388 205 L HN -0.621 7.531 8.230 0.032 0.098 0.413 206 T N -0.820 113.661 114.554 -0.122 0.000 2.910 206 T HA 0.118 4.420 4.350 -0.080 0.000 0.293 206 T C 1.580 176.239 174.700 -0.068 0.000 1.015 206 T CA -1.096 60.943 62.100 -0.103 0.000 1.094 206 T CB 0.685 69.468 68.868 -0.142 0.000 0.968 206 T HN -0.041 8.084 8.240 -0.192 0.000 0.521 207 V N 3.901 123.785 119.914 -0.049 0.000 2.380 207 V HA -0.561 3.540 4.120 -0.031 0.000 0.251 207 V C 1.642 177.719 176.094 -0.030 0.000 1.063 207 V CA 4.527 66.807 62.300 -0.034 0.000 1.055 207 V CB -0.233 31.575 31.823 -0.026 0.000 0.657 207 V HN 0.483 8.645 8.190 -0.047 0.000 0.455 208 A N -1.282 121.518 122.820 -0.032 0.000 1.877 208 A HA -0.204 4.125 4.320 0.015 0.000 0.216 208 A C 1.988 179.543 177.584 -0.049 0.000 1.186 208 A CA 3.239 55.264 52.037 -0.020 0.000 0.620 208 A CB -0.870 18.116 19.000 -0.022 0.000 0.822 208 A HN -0.013 8.100 8.150 -0.041 0.012 0.443 209 Q N -2.029 117.727 119.800 -0.074 0.000 2.172 209 Q HA -0.358 3.932 4.340 -0.085 0.000 0.200 209 Q C 2.565 178.531 176.000 -0.056 0.000 0.964 209 Q CA 3.345 59.102 55.803 -0.078 0.000 0.855 209 Q CB -0.258 28.417 28.738 -0.104 0.000 0.918 209 Q HN -0.261 7.880 8.270 -0.085 0.078 0.444 210 N N 0.610 119.281 118.700 -0.049 0.000 2.094 210 N HA -0.385 4.328 4.740 -0.046 0.000 0.191 210 N C 2.349 177.832 175.510 -0.045 0.000 1.023 210 N CA 4.247 57.271 53.050 -0.044 0.000 0.857 210 N CB -0.093 38.372 38.487 -0.037 0.000 1.013 210 N HN 0.444 8.612 8.380 -0.052 0.181 0.426 211 Q N -0.518 119.260 119.800 -0.037 0.000 2.079 211 Q HA -0.296 4.026 4.340 -0.029 0.000 0.200 211 Q C 2.355 178.326 176.000 -0.049 0.000 0.974 211 Q CA 3.141 58.926 55.803 -0.031 0.000 0.840 211 Q CB 0.144 28.879 28.738 -0.006 0.000 0.898 211 Q HN -0.598 7.647 8.270 -0.033 0.006 0.430 212 V N 0.947 120.820 119.914 -0.067 0.000 2.287 212 V HA -0.472 3.585 4.120 -0.106 0.000 0.248 212 V C 1.902 177.940 176.094 -0.093 0.000 1.053 212 V CA 4.689 66.930 62.300 -0.099 0.000 1.027 212 V CB -0.475 31.272 31.823 -0.128 0.000 0.646 212 V HN -0.616 7.459 8.190 -0.063 0.077 0.447 213 L N -1.602 119.575 121.223 -0.076 0.000 2.046 213 L HA -0.385 3.913 4.340 -0.070 0.000 0.208 213 L C 1.465 178.298 176.870 -0.062 0.000 1.077 213 L CA 3.519 58.319 54.840 -0.066 0.000 0.747 213 L CB -0.377 41.646 42.059 -0.059 0.000 0.896 213 L HN 0.272 8.461 8.230 -0.068 0.000 0.432 214 N N -0.293 118.372 118.700 -0.059 0.000 2.120 214 N HA -0.306 4.403 4.740 -0.050 0.000 0.188 214 N C 2.407 177.892 175.510 -0.040 0.000 1.024 214 N CA 3.522 56.543 53.050 -0.048 0.000 0.852 214 N CB 0.051 38.513 38.487 -0.042 0.000 1.003 214 N HN -0.435 7.840 8.380 -0.059 0.070 0.424 215 L N -1.007 120.189 121.223 -0.045 0.000 2.083 215 L HA -0.282 4.039 4.340 -0.032 0.000 0.209 215 L C 1.190 178.035 176.870 -0.040 0.000 1.083 215 L CA 2.801 57.617 54.840 -0.041 0.000 0.752 215 L CB -0.802 41.227 42.059 -0.050 0.000 0.899 215 L HN 0.144 8.343 8.230 -0.051 0.000 0.433 216 I N -5.185 115.356 120.570 -0.047 0.000 2.286 216 I HA -0.314 3.835 4.170 -0.036 0.000 0.245 216 I C 2.112 178.213 176.117 -0.025 0.000 1.104 216 I CA 3.212 64.489 61.300 -0.039 0.000 1.397 216 I CB 0.453 38.424 38.000 -0.049 0.000 1.072 216 I HN -0.732 7.332 8.210 -0.057 0.111 0.417 217 K N -1.183 119.204 120.400 -0.022 0.000 2.366 217 K HA -0.024 4.296 4.320 0.001 0.000 0.198 217 K C 0.884 177.478 176.600 -0.009 0.000 1.044 217 K CA 1.524 57.806 56.287 -0.009 0.000 0.973 217 K CB -0.079 32.416 32.500 -0.009 0.000 0.767 217 K HN -0.321 7.910 8.250 -0.031 0.000 0.475 218 A N -1.279 121.532 122.820 -0.016 0.000 2.500 218 A HA 0.211 4.526 4.320 -0.008 0.000 0.267 218 A C -0.066 177.510 177.584 -0.012 0.000 1.290 218 A CA -0.968 51.061 52.037 -0.013 0.000 0.928 218 A CB -0.121 18.870 19.000 -0.016 0.000 1.066 218 A HN -0.035 8.061 8.150 -0.022 0.041 0.516 219 C N 1.315 120.606 119.300 -0.014 0.000 2.435 219 C HA 0.267 4.719 4.460 -0.015 0.000 0.375 219 C C -0.379 174.606 174.990 -0.009 0.000 1.281 219 C CA -2.979 56.030 59.018 -0.015 0.000 1.963 219 C CB 1.692 29.419 27.740 -0.023 0.000 2.490 219 C HN -0.648 7.488 8.230 -0.015 0.085 0.557 220 P HA 0.172 4.592 4.420 0.001 0.000 0.255 220 P C -1.153 176.146 177.300 -0.001 0.000 1.357 220 P CA 0.071 63.170 63.100 -0.002 0.000 0.839 220 P CB -0.280 31.419 31.700 -0.001 0.000 1.356 221 R N 0.156 120.652 120.500 -0.007 0.000 2.346 221 R HA 0.394 4.734 4.340 0.000 0.000 0.311 221 R C -1.396 174.903 176.300 -0.003 0.000 0.983 221 R CA -2.633 53.463 56.100 -0.006 0.000 0.880 221 R CB 0.391 30.680 30.300 -0.018 0.000 1.100 221 R HN -0.571 7.575 8.270 -0.011 0.117 0.453 222 P HA -0.174 4.264 4.420 0.029 0.000 0.223 222 P C 0.034 177.359 177.300 0.042 0.000 1.151 222 P CA 1.952 65.070 63.100 0.030 0.000 0.787 222 P CB 0.303 32.026 31.700 0.038 0.000 0.788 223 E N -4.453 115.760 120.200 0.021 0.000 2.481 223 E HA -0.165 4.289 4.350 0.172 0.000 0.195 223 E C 0.522 176.972 176.600 -0.250 0.000 1.047 223 E CA -0.073 56.316 56.400 -0.019 0.000 0.867 223 E CB -0.737 28.965 29.700 0.002 0.000 0.858 223 E HN 0.056 8.380 8.360 0.009 0.041 0.513 224 G N -1.123 107.604 108.800 -0.122 0.000 2.728 224 G HA2 -0.421 3.501 3.960 -0.064 0.000 0.269 224 G HA3 -0.421 3.615 3.960 -0.156 -0.169 0.269 224 G C -2.174 172.663 174.900 -0.105 0.000 1.334 224 G CA 0.315 45.344 45.100 -0.117 0.000 0.974 224 G HN -0.254 7.798 8.290 -0.059 0.203 0.550 225 L N 1.656 122.816 121.223 -0.104 0.000 2.611 225 L HA 0.284 4.592 4.340 -0.054 0.000 0.263 225 L C -1.939 174.954 176.870 0.038 0.000 0.969 225 L CA -0.254 54.565 54.840 -0.034 0.000 0.894 225 L CB 2.173 44.228 42.059 -0.006 0.000 1.229 225 L HN -0.274 7.880 8.230 -0.128 0.000 0.416 226 N N 4.584 123.270 118.700 -0.024 0.000 2.399 226 N HA 0.266 5.164 4.740 -0.116 -0.227 0.250 226 N C 0.906 176.534 175.510 0.197 0.000 1.272 226 N CA 0.873 53.925 53.050 0.003 0.000 0.928 226 N CB 0.658 39.129 38.487 -0.026 0.000 1.158 226 N HN -0.296 8.168 8.380 -0.057 -0.118 0.463 227 F N 2.159 122.166 119.950 0.095 0.000 2.171 227 F HA -0.341 4.471 4.527 0.475 0.000 0.300 227 F C 0.888 176.754 175.800 0.109 0.000 1.090 227 F CA 4.703 62.861 58.000 0.264 0.000 1.293 227 F CB 0.730 39.860 39.000 0.217 0.000 1.013 227 F HN 0.177 8.621 8.300 0.129 -0.067 0.486 228 Q N -3.130 116.834 119.800 0.272 0.000 2.291 228 Q HA -0.291 4.169 4.340 0.200 0.000 0.205 228 Q C 1.595 177.629 176.000 0.057 0.000 0.970 228 Q CA 2.611 58.509 55.803 0.158 0.000 0.876 228 Q CB -0.655 28.151 28.738 0.113 0.000 0.935 228 Q HN -0.252 8.406 8.270 0.254 -0.235 0.455 229 D N -0.666 119.756 120.400 0.037 0.000 2.240 229 D HA -0.038 4.602 4.640 -0.001 0.000 0.206 229 D C 1.731 178.005 176.300 -0.043 0.000 0.963 229 D CA 2.409 56.408 54.000 -0.002 0.000 0.863 229 D CB 1.247 42.046 40.800 -0.002 0.000 0.973 229 D HN -0.482 7.736 8.370 0.068 0.193 0.501 230 L N -0.398 120.776 121.223 -0.081 0.000 2.012 230 L HA -0.439 3.823 4.340 -0.130 0.000 0.210 230 L C 1.570 178.331 176.870 -0.182 0.000 1.073 230 L CA 3.789 58.528 54.840 -0.167 0.000 0.748 230 L CB -0.219 41.657 42.059 -0.305 0.000 0.891 230 L HN 0.117 8.226 8.230 -0.047 0.093 0.431 231 K N -3.683 116.605 120.400 -0.186 0.000 2.288 231 K HA -0.279 4.078 4.320 -0.174 -0.141 0.201 231 K C 1.780 178.337 176.600 -0.072 0.000 1.048 231 K CA 2.512 58.717 56.287 -0.137 0.000 0.956 231 K CB -0.697 31.750 32.500 -0.090 0.000 0.746 231 K HN -0.506 7.623 8.250 -0.201 0.000 0.461 232 N N -0.572 118.099 118.700 -0.048 0.000 2.171 232 N HA -0.208 4.524 4.740 -0.013 0.000 0.184 232 N C 2.521 178.017 175.510 -0.025 0.000 1.021 232 N CA 2.769 55.805 53.050 -0.023 0.000 0.854 232 N CB -0.385 38.096 38.487 -0.010 0.000 0.994 232 N HN -0.596 7.594 8.380 -0.054 0.158 0.426 233 Q N -0.845 118.932 119.800 -0.038 0.000 2.033 233 Q HA -0.109 4.222 4.340 -0.014 0.000 0.196 233 Q C 1.862 177.848 176.000 -0.024 0.000 0.970 233 Q CA 2.268 58.054 55.803 -0.028 0.000 0.828 233 Q CB 0.798 29.515 28.738 -0.035 0.000 0.895 233 Q HN 0.103 8.342 8.270 -0.051 0.000 0.440 234 L N -0.895 120.285 121.223 -0.073 0.000 2.475 234 L HA 0.283 4.625 4.340 0.002 0.000 0.253 234 L C -0.200 176.579 176.870 -0.152 0.000 1.137 234 L CA -1.073 53.696 54.840 -0.118 0.000 1.058 234 L CB -2.036 39.872 42.059 -0.251 0.000 1.382 234 L HN 0.203 8.373 8.230 -0.099 0.000 0.416 235 K N 1.448 121.831 120.400 -0.029 0.000 2.209 235 K HA -0.253 4.218 4.320 -0.040 -0.175 0.204 235 K C 0.234 176.828 176.600 -0.009 0.000 1.048 235 K CA 2.341 58.619 56.287 -0.015 0.000 0.940 235 K CB -0.164 32.352 32.500 0.026 0.000 0.729 235 K HN -0.302 7.965 8.250 0.028 0.000 0.451 236 H N -6.468 112.585 119.070 -0.028 0.000 2.556 236 H HA 0.024 4.569 4.556 -0.019 0.000 0.268 236 H C -0.600 174.709 175.328 -0.031 0.000 0.996 236 H CA -0.590 55.443 56.048 -0.025 0.000 1.157 236 H CB -0.419 29.327 29.762 -0.025 0.000 1.355 236 H HN -0.149 8.188 8.280 0.144 0.030 0.597 237 M N 2.131 121.476 119.600 -0.425 0.000 2.061 237 M HA 0.084 4.382 4.480 -0.304 0.000 0.346 237 M C -0.873 175.328 176.300 -0.166 0.000 1.112 237 M CA -1.293 53.799 55.300 -0.345 0.000 1.021 237 M CB 0.301 32.654 32.600 -0.412 0.000 1.530 237 M HN -0.572 7.282 8.290 -0.372 0.213 0.437 238 S N 4.906 120.550 115.700 -0.092 0.000 2.585 238 S HA 0.066 4.523 4.470 -0.021 0.000 0.273 238 S C 0.937 175.530 174.600 -0.012 0.000 1.339 238 S CA -0.050 58.131 58.200 -0.032 0.000 1.028 238 S CB 1.080 64.277 63.200 -0.005 0.000 0.906 238 S HN 0.423 8.681 8.310 -0.086 0.000 0.528 239 V N 4.618 124.565 119.914 0.054 0.000 2.332 239 V HA -0.504 3.719 4.120 0.172 0.000 0.248 239 V C 1.423 177.629 176.094 0.186 0.000 1.055 239 V CA 4.222 66.627 62.300 0.175 0.000 1.038 239 V CB -0.361 31.604 31.823 0.237 0.000 0.651 239 V HN 0.634 8.857 8.190 0.054 0.000 0.450 240 S N 0.093 115.856 115.700 0.106 0.000 2.370 240 S HA -0.206 4.328 4.470 0.106 0.000 0.226 240 S C 2.044 176.683 174.600 0.065 0.000 1.033 240 S CA 3.256 61.507 58.200 0.085 0.000 1.011 240 S CB -1.006 62.225 63.200 0.052 0.000 0.852 240 S HN 0.199 8.552 8.310 0.080 0.005 0.457 241 S N 3.036 118.752 115.700 0.026 0.000 2.371 241 S HA -0.200 4.268 4.470 -0.003 0.000 0.224 241 S C 2.226 176.810 174.600 -0.027 0.000 1.029 241 S CA 2.752 60.946 58.200 -0.011 0.000 0.978 241 S CB -0.201 62.973 63.200 -0.042 0.000 0.833 241 S HN -0.215 8.011 8.310 0.019 0.096 0.466 242 I N 2.559 123.096 120.570 -0.054 0.000 2.226 242 I HA -0.372 3.694 4.170 -0.173 0.000 0.245 242 I C 1.673 177.792 176.117 0.004 0.000 1.100 242 I CA 1.726 62.942 61.300 -0.140 0.000 1.374 242 I CB -1.305 36.462 38.000 -0.389 0.000 1.057 242 I HN 0.427 8.609 8.210 -0.046 0.000 0.413 243 K N 0.158 120.687 120.400 0.216 0.000 2.063 243 K HA -0.445 4.166 4.320 0.484 0.000 0.208 243 K C 2.361 179.053 176.600 0.153 0.000 1.048 243 K CA 3.337 59.808 56.287 0.308 0.000 0.928 243 K CB -0.428 32.237 32.500 0.275 0.000 0.713 243 K HN 0.205 8.596 8.250 0.235 0.000 0.442 244 Q N -1.106 118.753 119.800 0.099 0.000 2.084 244 Q HA -0.331 4.072 4.340 0.105 0.000 0.202 244 Q C 2.455 178.508 176.000 0.088 0.000 0.978 244 Q CA 3.029 58.883 55.803 0.085 0.000 0.844 244 Q CB -0.006 28.763 28.738 0.051 0.000 0.898 244 Q HN -0.598 7.726 8.270 0.089 0.000 0.426 245 A N 0.567 123.402 122.820 0.025 0.000 1.902 245 A HA -0.153 4.440 4.320 0.019 -0.262 0.217 245 A C 2.199 179.798 177.584 0.025 0.000 1.181 245 A CA 2.891 54.930 52.037 0.003 0.000 0.623 245 A CB -0.457 18.498 19.000 -0.076 0.000 0.818 245 A HN -0.098 8.053 8.150 0.002 0.000 0.443 246 V N -0.678 119.210 119.914 -0.044 0.000 2.287 246 V HA -0.579 3.403 4.120 -0.231 0.000 0.248 246 V C 1.878 177.981 176.094 0.015 0.000 1.053 246 V CA 4.914 67.139 62.300 -0.125 0.000 1.027 246 V CB -0.392 31.312 31.823 -0.200 0.000 0.646 246 V HN 0.302 8.468 8.190 -0.039 0.000 0.447 247 D N 0.007 120.460 120.400 0.087 0.000 2.117 247 D HA -0.307 4.386 4.640 0.088 0.000 0.197 247 D C 1.744 178.104 176.300 0.100 0.000 0.987 247 D CA 3.482 57.542 54.000 0.100 0.000 0.829 247 D CB -0.044 40.822 40.800 0.109 0.000 0.961 247 D HN -0.332 8.097 8.370 0.097 0.000 0.460 248 F N 0.492 120.446 119.950 0.005 0.000 2.146 248 F HA -0.296 4.237 4.527 0.010 0.000 0.298 248 F C 1.655 177.463 175.800 0.014 0.000 1.096 248 F CA 3.836 61.841 58.000 0.008 0.000 1.275 248 F CB 0.514 39.518 39.000 0.007 0.000 1.008 248 F HN -0.388 8.002 8.300 0.276 0.076 0.480 249 L N -2.569 118.787 121.223 0.222 0.000 2.191 249 L HA -0.479 4.016 4.340 0.259 0.000 0.212 249 L C 1.962 178.873 176.870 0.068 0.000 1.103 249 L CA 3.108 58.047 54.840 0.165 0.000 0.769 249 L CB -0.685 41.436 42.059 0.103 0.000 0.908 249 L HN 0.707 8.956 8.230 0.216 0.110 0.438 250 S N -0.237 115.486 115.700 0.038 0.000 2.387 250 S HA -0.166 4.521 4.470 0.070 -0.175 0.226 250 S C 1.848 176.422 174.600 -0.043 0.000 1.026 250 S CA 3.559 61.779 58.200 0.033 0.000 0.972 250 S CB -0.103 63.138 63.200 0.068 0.000 0.814 250 S HN 0.183 8.393 8.310 0.049 0.130 0.477 251 N N 0.080 118.713 118.700 -0.110 0.000 2.331 251 N HA -0.182 4.477 4.740 -0.135 0.000 0.180 251 N C 1.118 176.485 175.510 -0.238 0.000 1.019 251 N CA 2.451 55.386 53.050 -0.191 0.000 0.881 251 N CB 0.179 38.485 38.487 -0.301 0.000 0.972 251 N HN -0.257 7.978 8.380 -0.099 0.086 0.435 252 E N -3.144 116.907 120.200 -0.249 0.000 2.502 252 E HA 0.054 4.235 4.350 -0.282 0.000 0.194 252 E C 0.193 176.475 176.600 -0.531 0.000 1.062 252 E CA -0.253 55.957 56.400 -0.315 0.000 0.867 252 E CB 0.066 29.699 29.700 -0.111 0.000 0.888 252 E HN -0.429 7.700 8.360 -0.192 0.116 0.510 253 G N -0.901 107.722 108.800 -0.296 0.000 2.249 253 G HA2 -0.314 3.667 3.960 -0.089 0.000 0.273 253 G HA3 -0.314 3.516 3.960 -0.216 0.000 0.273 253 G C 0.197 174.975 174.900 -0.202 0.000 1.036 253 G CA 1.192 46.164 45.100 -0.213 0.000 0.824 253 G HN -0.454 7.573 8.290 -0.188 0.150 0.504 254 H N -3.853 115.263 119.070 0.076 0.000 2.506 254 H HA 0.358 4.968 4.556 0.089 0.000 0.289 254 H C 0.161 175.577 175.328 0.147 0.000 1.009 254 H CA 1.349 57.452 56.048 0.091 0.000 1.303 254 H CB 1.725 31.523 29.762 0.059 0.000 1.453 254 H HN -0.088 8.130 8.280 -0.076 0.017 0.526 255 I N -7.040 113.677 120.570 0.246 0.000 3.023 255 I HA 0.849 5.296 4.170 0.211 -0.151 0.312 255 I C -1.896 174.419 176.117 0.331 0.000 1.056 255 I CA -1.999 59.427 61.300 0.209 0.000 1.033 255 I CB 3.866 41.897 38.000 0.052 0.000 1.233 255 I HN -0.847 7.479 8.210 0.193 0.000 0.462 256 Y N -3.765 116.639 120.300 0.173 0.000 2.641 256 Y HA 0.400 5.050 4.550 0.167 0.000 0.333 256 Y C -2.763 173.276 175.900 0.232 0.000 1.174 256 Y CA -1.399 56.806 58.100 0.174 0.000 1.057 256 Y CB 1.279 39.803 38.460 0.106 0.000 1.322 256 Y HN 0.145 8.348 8.280 -0.127 0.000 0.457 257 S N 3.705 119.583 115.700 0.296 0.000 2.405 257 S HA 0.280 4.960 4.470 0.090 -0.156 0.291 257 S C 0.789 175.505 174.600 0.194 0.000 1.137 257 S CA 0.122 58.422 58.200 0.166 0.000 1.061 257 S CB 0.575 63.851 63.200 0.127 0.000 1.001 257 S HN 0.192 8.701 8.310 0.332 0.000 0.507 258 T N 7.219 121.848 114.554 0.124 0.000 2.639 258 T HA -0.196 4.357 4.350 0.339 0.000 0.261 258 T C 0.121 174.861 174.700 0.066 0.000 1.053 258 T CA 2.992 65.194 62.100 0.171 0.000 1.158 258 T CB 0.418 69.386 68.868 0.168 0.000 0.863 258 T HN 0.236 8.517 8.240 0.067 0.000 0.413 259 V N -6.337 113.544 119.914 -0.054 0.000 3.329 259 V HA 0.280 4.374 4.120 -0.044 0.000 0.317 259 V C -1.536 174.498 176.094 -0.100 0.000 1.495 259 V CA -1.050 61.187 62.300 -0.105 0.000 1.105 259 V CB 0.779 32.481 31.823 -0.201 0.000 0.985 259 V HN -0.295 7.854 8.190 -0.067 0.000 0.475 260 D N 0.551 120.914 120.400 -0.061 0.000 2.728 260 D HA 0.011 4.616 4.640 -0.058 0.000 0.249 260 D C -1.850 174.391 176.300 -0.097 0.000 1.225 260 D CA -0.110 53.850 54.000 -0.067 0.000 0.748 260 D CB 3.467 44.225 40.800 -0.071 0.000 1.326 260 D HN -0.727 7.627 8.370 -0.026 0.000 0.426 261 D N -0.911 119.421 120.400 -0.113 0.000 2.264 261 D HA -0.227 4.374 4.640 -0.065 0.000 0.208 261 D C 0.099 176.153 176.300 -0.411 0.000 0.966 261 D CA 1.767 55.683 54.000 -0.141 0.000 0.864 261 D CB 0.111 40.867 40.800 -0.073 0.000 0.933 261 D HN 0.207 8.523 8.370 -0.090 0.000 0.499 262 D N -3.117 117.042 120.400 -0.402 0.000 2.327 262 D HA -0.109 4.153 4.640 -0.630 0.000 0.205 262 D C -0.278 175.610 176.300 -0.688 0.000 0.989 262 D CA 0.975 54.666 54.000 -0.514 0.000 0.873 262 D CB 1.327 42.018 40.800 -0.181 0.000 0.955 262 D HN -0.045 8.603 8.370 -0.238 -0.421 0.515 263 H N 0.924 119.675 119.070 -0.532 0.000 3.118 263 H HA 0.091 4.490 4.556 -0.261 0.000 0.266 263 H C -1.845 173.261 175.328 -0.370 0.000 1.465 263 H CA 0.024 55.863 56.048 -0.348 0.000 1.460 263 H CB -1.156 28.496 29.762 -0.183 0.000 1.661 263 H HN -0.721 7.415 8.280 -0.236 0.003 0.516 264 F N 4.986 124.860 119.950 -0.126 0.000 2.384 264 F HA 0.479 5.091 4.527 -0.123 -0.159 0.338 264 F C -0.807 174.829 175.800 -0.273 0.000 1.103 264 F CA -0.844 57.065 58.000 -0.151 0.000 1.157 264 F CB 1.200 40.149 39.000 -0.084 0.000 1.167 264 F HN -0.402 7.653 8.300 -0.409 0.000 0.529 265 K N 0.733 121.016 120.400 -0.195 0.000 2.532 265 K HA 0.406 4.627 4.320 -0.164 0.000 0.265 265 K C -2.418 173.941 176.600 -0.401 0.000 0.948 265 K CA -0.811 55.279 56.287 -0.330 0.000 0.842 265 K CB 4.054 36.321 32.500 -0.390 0.000 1.392 265 K HN -0.071 8.033 8.250 -0.243 0.000 0.436 266 S N 0.373 116.013 115.700 -0.099 0.000 2.811 266 S HA 0.874 5.581 4.470 0.219 -0.106 0.311 266 S C -0.257 174.477 174.600 0.224 0.000 1.152 266 S CA -1.270 56.999 58.200 0.115 0.000 0.864 266 S CB 4.038 67.288 63.200 0.083 0.000 1.226 266 S HN 0.274 8.550 8.310 -0.057 0.000 0.541 267 T N -0.275 114.415 114.554 0.227 0.000 3.792 267 T HA 0.193 4.628 4.350 0.141 0.000 0.290 267 T C -0.968 173.805 174.700 0.121 0.000 0.946 267 T CA 1.203 63.406 62.100 0.172 0.000 1.172 267 T CB 1.389 70.368 68.868 0.186 0.000 1.095 267 T HN 0.419 8.793 8.240 0.223 0.000 0.453 268 D N 3.129 123.613 120.400 0.140 0.000 2.408 268 D HA 0.202 4.892 4.640 0.084 0.000 0.243 268 D C -1.902 174.490 176.300 0.153 0.000 1.075 268 D CA -0.735 53.337 54.000 0.120 0.000 0.832 268 D CB 1.415 42.280 40.800 0.109 0.000 1.162 268 D HN -0.071 8.405 8.370 0.176 0.000 0.515 269 A N 5.528 128.381 122.820 0.055 0.000 2.515 269 A HA 0.272 4.501 4.320 -0.152 0.000 0.253 269 A C -0.765 176.770 177.584 -0.083 0.000 0.863 269 A CA 0.092 52.081 52.037 -0.081 0.000 1.124 269 A CB 0.555 19.480 19.000 -0.125 0.000 1.214 269 A HN 0.357 8.531 8.150 0.040 0.000 0.470 270 E N 0.000 120.190 120.200 -0.016 0.000 2.725 270 E HA 0.000 4.335 4.350 -0.025 0.000 0.291 270 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 270 E CB 0.000 29.704 29.700 0.007 0.000 0.812 270 E HN 0.000 8.543 8.360 0.019 -0.172 0.440