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 2cpd_1_A DATA FIRST_RESID 216 DATA SEQUENCE GSSGSSGDED TMSSVKILYV RNLMLSTSEE MIEKEFNNIK PGAVERVKKI DATA SEQUENCE RDYAFVHFSN REDAVEAMKA LNGKVLDGSP IEVTLAKPVD KDSSGPSSG 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 216 G HA2 0.000 nan 3.960 nan 0.000 0.244 216 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 216 G C 0.000 174.901 174.900 0.002 0.000 0.946 216 G CA 0.000 45.102 45.100 0.003 0.000 0.502 217 S N 0.666 116.368 115.700 0.003 0.000 2.603 217 S HA 0.184 4.656 4.470 0.002 0.000 0.268 217 S C 1.036 175.638 174.600 0.003 0.000 1.317 217 S CA -0.694 57.508 58.200 0.003 0.000 1.012 217 S CB 1.296 64.498 63.200 0.003 0.000 0.926 217 S HN -0.086 8.226 8.310 0.003 0.000 0.539 218 S N 1.263 116.965 115.700 0.003 0.000 2.378 218 S HA -0.259 4.213 4.470 0.003 0.000 0.229 218 S C 1.784 176.386 174.600 0.003 0.000 1.052 218 S CA 1.955 60.157 58.200 0.003 0.000 1.084 218 S CB 0.258 63.459 63.200 0.003 0.000 0.950 218 S HN 0.346 8.658 8.310 0.002 0.000 0.440 219 G N 0.302 109.104 108.800 0.004 0.000 4.244 219 G HA2 -0.207 3.755 3.960 0.005 0.000 0.222 219 G HA3 -0.207 3.755 3.960 0.005 0.000 0.222 219 G C -0.360 174.543 174.900 0.005 0.000 1.665 219 G CA -0.190 44.913 45.100 0.004 0.000 1.315 219 G HN -0.042 8.251 8.290 0.003 -0.002 0.637 220 S N 0.866 116.569 115.700 0.005 0.000 2.502 220 S HA 0.293 4.766 4.470 0.005 0.000 0.304 220 S C 0.617 175.220 174.600 0.004 0.000 1.097 220 S CA -1.088 57.115 58.200 0.005 0.000 1.045 220 S CB 1.148 64.352 63.200 0.006 0.000 1.019 220 S HN -0.154 8.159 8.310 0.004 0.000 0.481 221 S N 4.568 120.270 115.700 0.004 0.000 2.439 221 S HA 0.089 4.561 4.470 0.003 0.000 0.224 221 S C -0.024 174.579 174.600 0.004 0.000 1.029 221 S CA 0.200 58.402 58.200 0.004 0.000 0.946 221 S CB 0.272 63.474 63.200 0.003 0.000 0.797 221 S HN 0.616 8.929 8.310 0.004 0.000 0.504 222 G N 2.443 111.246 108.800 0.004 0.000 2.858 222 G HA2 -0.272 3.691 3.960 0.005 0.000 0.266 222 G HA3 -0.272 3.690 3.960 0.004 0.000 0.266 222 G C -2.027 172.875 174.900 0.004 0.000 1.023 222 G CA -0.090 45.013 45.100 0.005 0.000 1.172 222 G HN 0.064 8.357 8.290 0.005 0.000 0.523 223 D N 1.814 122.217 120.400 0.005 0.000 2.764 223 D HA -0.017 4.625 4.640 0.004 0.000 0.293 223 D C -1.643 174.660 176.300 0.005 0.000 1.287 223 D CA -0.898 53.105 54.000 0.005 0.000 0.768 223 D CB 1.347 42.149 40.800 0.004 0.000 1.288 223 D HN -0.022 8.351 8.370 0.005 0.000 0.426 224 E N -0.374 119.829 120.200 0.005 0.000 2.279 224 E HA 0.262 4.616 4.350 0.007 0.000 0.252 224 E C -1.253 175.350 176.600 0.005 0.000 0.894 224 E CA -0.519 55.884 56.400 0.006 0.000 0.785 224 E CB 0.922 30.626 29.700 0.006 0.000 1.237 224 E HN 0.059 8.422 8.360 0.004 0.000 0.418 225 D N 3.584 123.987 120.400 0.005 0.000 2.110 225 D HA -0.108 4.534 4.640 0.003 0.000 0.202 225 D C -0.403 175.900 176.300 0.004 0.000 0.975 225 D CA 1.580 55.583 54.000 0.004 0.000 0.839 225 D CB 0.700 41.502 40.800 0.003 0.000 0.996 225 D HN 0.471 8.844 8.370 0.006 0.000 0.464 226 T N 0.934 115.491 114.554 0.005 0.000 2.912 226 T HA 0.209 4.562 4.350 0.005 0.000 0.326 226 T C -0.335 174.370 174.700 0.008 0.000 1.080 226 T CA -0.850 61.254 62.100 0.006 0.000 1.000 226 T CB 1.278 70.150 68.868 0.006 0.000 1.008 226 T HN -0.391 7.852 8.240 0.006 0.000 0.473 227 M N 3.707 123.312 119.600 0.007 0.000 2.229 227 M HA -0.144 4.341 4.480 0.009 0.000 0.264 227 M C -0.022 176.284 176.300 0.010 0.000 1.063 227 M CA 2.381 57.686 55.300 0.009 0.000 1.114 227 M CB 0.047 32.651 32.600 0.007 0.000 1.387 227 M HN 0.171 8.464 8.290 0.006 0.000 0.420 228 S N 1.271 116.977 115.700 0.010 0.000 2.567 228 S HA 0.190 4.668 4.470 0.014 0.000 0.262 228 S C -1.303 173.304 174.600 0.013 0.000 1.237 228 S CA -1.234 56.973 58.200 0.012 0.000 1.093 228 S CB 0.227 63.433 63.200 0.009 0.000 1.095 228 S HN -0.272 8.025 8.310 0.008 0.017 0.489 229 S N 5.050 120.760 115.700 0.016 0.000 2.411 229 S HA 0.191 4.669 4.470 0.013 0.000 0.294 229 S C -1.117 173.496 174.600 0.022 0.000 1.115 229 S CA -0.424 57.787 58.200 0.018 0.000 1.071 229 S CB 0.541 63.754 63.200 0.021 0.000 0.967 229 S HN 0.190 8.511 8.310 0.018 0.000 0.488 230 V N 4.680 124.604 119.914 0.016 0.000 2.540 230 V HA 0.257 4.390 4.120 0.022 0.000 0.302 230 V C -1.182 174.912 176.094 -0.000 0.000 1.035 230 V CA -0.662 61.645 62.300 0.011 0.000 0.873 230 V CB 2.147 33.974 31.823 0.008 0.000 0.992 230 V HN 0.192 8.389 8.190 0.011 0.000 0.428 231 K N 6.978 127.370 120.400 -0.013 0.000 2.545 231 K HA 0.274 4.588 4.320 -0.009 0.000 0.252 231 K C -2.219 174.327 176.600 -0.091 0.000 0.948 231 K CA -1.190 55.091 56.287 -0.010 0.000 0.827 231 K CB 0.412 32.946 32.500 0.056 0.000 1.128 231 K HN 0.173 8.414 8.250 -0.015 0.000 0.429 232 I N 1.569 122.114 120.570 -0.042 0.000 2.827 232 I HA 0.312 4.513 4.170 -0.144 -0.117 0.298 232 I C -2.089 174.120 176.117 0.154 0.000 1.235 232 I CA -0.605 60.672 61.300 -0.039 0.000 1.021 232 I CB 4.221 42.175 38.000 -0.076 0.000 1.259 232 I HN 0.477 8.687 8.210 -0.000 0.000 0.427 233 L N 3.056 124.447 121.223 0.281 0.000 2.415 233 L HA 0.721 5.441 4.340 0.261 -0.224 0.268 233 L C -1.464 175.608 176.870 0.337 0.000 0.984 233 L CA -1.273 53.762 54.840 0.325 0.000 0.853 233 L CB 2.285 44.612 42.059 0.447 0.000 1.215 233 L HN 0.416 8.824 8.230 0.296 0.000 0.419 234 Y N 6.807 127.203 120.300 0.161 0.000 2.313 234 Y HA 0.382 4.921 4.550 -0.239 -0.133 0.332 234 Y C -1.973 173.894 175.900 -0.055 0.000 1.071 234 Y CA -1.487 56.578 58.100 -0.057 0.000 1.169 234 Y CB 2.186 40.624 38.460 -0.037 0.000 1.192 234 Y HN 1.042 9.447 8.280 0.376 0.100 0.487 235 V N 7.896 127.274 119.914 -0.893 0.000 2.513 235 V HA 0.800 4.934 4.120 -0.405 -0.257 0.299 235 V C -1.463 174.067 176.094 -0.940 0.000 1.035 235 V CA -2.162 59.750 62.300 -0.646 0.000 0.889 235 V CB 2.593 34.271 31.823 -0.243 0.000 0.988 235 V HN 0.963 8.589 8.190 -0.941 0.000 0.440 236 R N 4.482 124.660 120.500 -0.536 0.000 2.854 236 R HA 0.479 4.662 4.340 -0.261 0.000 0.271 236 R C -1.068 175.172 176.300 -0.099 0.000 0.994 236 R CA -1.594 54.335 56.100 -0.286 0.000 0.945 236 R CB 4.037 34.265 30.300 -0.120 0.000 1.194 236 R HN -0.302 7.761 8.270 -0.345 0.000 0.476 237 N N 0.564 119.250 118.700 -0.023 0.000 2.816 237 N HA -0.363 4.389 4.740 0.020 0.000 0.247 237 N C -1.374 174.131 175.510 -0.008 0.000 1.100 237 N CA 0.952 54.001 53.050 -0.001 0.000 0.687 237 N CB -1.028 37.456 38.487 -0.005 0.000 1.003 237 N HN 0.103 8.492 8.380 0.014 0.000 0.554 238 L N -2.067 119.150 121.223 -0.009 0.000 2.292 238 L HA 0.148 4.478 4.340 -0.016 0.000 0.284 238 L C -0.248 176.618 176.870 -0.007 0.000 1.065 238 L CA -0.557 54.272 54.840 -0.019 0.000 0.806 238 L CB 1.154 43.184 42.059 -0.048 0.000 1.175 238 L HN -0.538 7.696 8.230 0.006 0.000 0.431 239 M N 2.360 121.956 119.600 -0.006 0.000 2.268 239 M HA -0.026 4.455 4.480 0.002 0.000 0.349 239 M C 1.492 177.785 176.300 -0.010 0.000 1.485 239 M CA -0.356 54.942 55.300 -0.003 0.000 1.094 239 M CB -0.504 32.096 32.600 -0.001 0.000 1.843 239 M HN 0.656 8.943 8.290 -0.006 0.000 0.460 240 L N 3.674 124.893 121.223 -0.007 0.000 2.137 240 L HA -0.389 3.937 4.340 -0.024 0.000 0.213 240 L C 1.996 178.856 176.870 -0.016 0.000 1.085 240 L CA 2.576 57.407 54.840 -0.014 0.000 0.760 240 L CB -0.501 41.554 42.059 -0.006 0.000 0.893 240 L HN 0.457 8.687 8.230 -0.000 0.000 0.434 241 S N -3.698 111.996 115.700 -0.010 0.000 2.383 241 S HA -0.208 4.256 4.470 -0.010 0.000 0.227 241 S C 0.514 175.106 174.600 -0.013 0.000 1.026 241 S CA 1.201 59.395 58.200 -0.010 0.000 0.981 241 S CB -0.016 63.181 63.200 -0.005 0.000 0.818 241 S HN 0.022 8.300 8.310 -0.007 0.028 0.472 242 T N 3.373 117.919 114.554 -0.013 0.000 2.946 242 T HA -0.189 4.155 4.350 -0.009 0.000 0.311 242 T C -1.087 173.599 174.700 -0.024 0.000 1.063 242 T CA 2.282 64.373 62.100 -0.014 0.000 1.139 242 T CB 0.609 69.470 68.868 -0.012 0.000 0.994 242 T HN -0.299 7.802 8.240 -0.012 0.132 0.547 243 S N 4.205 119.891 115.700 -0.023 0.000 2.704 243 S HA 0.225 4.673 4.470 -0.037 0.000 0.305 243 S C 0.605 175.182 174.600 -0.038 0.000 1.107 243 S CA -1.404 56.778 58.200 -0.030 0.000 0.993 243 S CB 2.664 65.849 63.200 -0.023 0.000 1.110 243 S HN 0.043 8.344 8.310 -0.015 0.000 0.534 244 E N 2.473 122.643 120.200 -0.049 0.000 2.049 244 E HA -0.391 3.910 4.350 -0.082 0.000 0.198 244 E C 2.027 178.597 176.600 -0.051 0.000 1.007 244 E CA 3.704 60.066 56.400 -0.063 0.000 0.809 244 E CB -0.059 29.603 29.700 -0.064 0.000 0.749 244 E HN 0.410 8.742 8.360 -0.046 0.000 0.450 245 E N -1.210 118.970 120.200 -0.034 0.000 2.136 245 E HA -0.378 3.958 4.350 -0.023 0.000 0.202 245 E C 2.290 178.887 176.600 -0.005 0.000 1.019 245 E CA 3.029 59.417 56.400 -0.020 0.000 0.819 245 E CB -0.509 29.183 29.700 -0.013 0.000 0.739 245 E HN 0.416 8.757 8.360 -0.033 0.000 0.458 246 M N -3.878 115.721 119.600 -0.002 0.000 2.159 246 M HA -0.233 4.263 4.480 0.027 0.000 0.263 246 M C 2.511 178.838 176.300 0.045 0.000 1.063 246 M CA 2.931 58.243 55.300 0.020 0.000 1.110 246 M CB -0.448 32.160 32.600 0.014 0.000 1.374 246 M HN -0.581 7.604 8.290 -0.011 0.099 0.411 247 I N -0.506 120.066 120.570 0.004 0.000 2.353 247 I HA -0.462 3.768 4.170 0.101 0.000 0.248 247 I C 1.926 178.032 176.117 -0.019 0.000 1.119 247 I CA 3.596 64.883 61.300 -0.021 0.000 1.417 247 I CB -0.522 37.372 38.000 -0.177 0.000 1.078 247 I HN 0.192 8.255 8.210 -0.027 0.131 0.421 248 E N 0.831 121.006 120.200 -0.042 0.000 2.072 248 E HA -0.357 3.950 4.350 -0.072 0.000 0.190 248 E C 2.093 178.735 176.600 0.071 0.000 0.982 248 E CA 3.399 59.785 56.400 -0.023 0.000 0.803 248 E CB 0.292 29.963 29.700 -0.048 0.000 0.755 248 E HN 0.307 8.533 8.360 -0.049 0.105 0.453 249 K N -1.521 118.918 120.400 0.065 0.000 2.026 249 K HA -0.321 4.035 4.320 0.060 0.000 0.208 249 K C 2.423 179.093 176.600 0.116 0.000 1.048 249 K CA 3.380 59.710 56.287 0.073 0.000 0.929 249 K CB -0.429 32.099 32.500 0.047 0.000 0.713 249 K HN 0.218 8.384 8.250 0.041 0.109 0.439 250 E N -0.649 119.646 120.200 0.159 0.000 2.058 250 E HA -0.288 4.117 4.350 0.093 0.000 0.194 250 E C 2.547 179.263 176.600 0.194 0.000 0.997 250 E CA 2.495 58.996 56.400 0.168 0.000 0.801 250 E CB -0.548 29.276 29.700 0.207 0.000 0.746 250 E HN -0.567 7.884 8.360 0.151 0.000 0.450 251 F N -2.916 117.065 119.950 0.052 0.000 2.259 251 F HA -0.179 4.428 4.527 0.133 0.000 0.298 251 F C 2.493 178.362 175.800 0.116 0.000 1.088 251 F CA 2.510 60.577 58.000 0.111 0.000 1.358 251 F CB -0.282 38.790 39.000 0.121 0.000 1.040 251 F HN -0.465 8.211 8.300 0.627 0.000 0.505 252 N N 0.025 118.868 118.700 0.238 0.000 2.244 252 N HA -0.179 4.653 4.740 0.154 0.000 0.183 252 N C 1.586 177.161 175.510 0.109 0.000 1.016 252 N CA 2.127 55.262 53.050 0.142 0.000 0.866 252 N CB -0.416 38.120 38.487 0.082 0.000 0.980 252 N HN 0.237 8.568 8.380 0.236 0.191 0.430 253 N N -1.104 117.651 118.700 0.091 0.000 2.247 253 N HA -0.258 4.510 4.740 0.047 0.000 0.189 253 N C 1.380 176.919 175.510 0.048 0.000 1.009 253 N CA 2.452 55.535 53.050 0.054 0.000 0.872 253 N CB -0.247 38.262 38.487 0.036 0.000 0.980 253 N HN 0.005 8.339 8.380 0.107 0.110 0.436 254 I N -2.346 118.262 120.570 0.063 0.000 2.163 254 I HA -0.261 3.921 4.170 0.020 0.000 0.240 254 I C 0.603 176.761 176.117 0.068 0.000 1.081 254 I CA 1.802 63.132 61.300 0.051 0.000 1.353 254 I CB -0.158 37.874 38.000 0.053 0.000 1.054 254 I HN -0.696 7.532 8.210 0.087 0.034 0.407 255 K N -2.119 118.347 120.400 0.111 0.000 2.501 255 K HA 0.400 4.762 4.320 0.070 0.000 0.252 255 K C -2.784 173.873 176.600 0.095 0.000 0.934 255 K CA -3.233 53.115 56.287 0.101 0.000 0.797 255 K CB 2.598 35.174 32.500 0.126 0.000 1.270 255 K HN -0.757 7.582 8.250 0.149 0.000 0.431 256 P HA 0.059 4.508 4.420 0.047 0.000 0.271 256 P C -0.137 177.192 177.300 0.048 0.000 1.226 256 P CA 0.341 63.471 63.100 0.050 0.000 0.765 256 P CB 0.336 32.058 31.700 0.037 0.000 0.835 257 G N 3.705 112.527 108.800 0.036 0.000 2.273 257 G HA2 -0.324 3.640 3.960 0.006 0.000 0.280 257 G HA3 -0.324 3.650 3.960 0.023 0.000 0.280 257 G C -1.037 173.883 174.900 0.034 0.000 1.047 257 G CA 0.501 45.614 45.100 0.023 0.000 0.869 257 G HN 0.348 8.657 8.290 0.032 0.000 0.502 258 A N -2.355 120.495 122.820 0.050 0.000 1.944 258 A HA 0.155 4.548 4.320 0.123 0.000 0.207 258 A C -0.257 177.263 177.584 -0.106 0.000 1.265 258 A CA 0.448 52.547 52.037 0.103 0.000 0.712 258 A CB 1.625 20.793 19.000 0.279 0.000 0.915 258 A HN -0.670 7.510 8.150 0.050 0.000 0.470 259 V N -0.888 118.857 119.914 -0.282 0.000 2.420 259 V HA -0.286 3.180 4.120 -1.298 -0.125 0.274 259 V C 0.521 176.428 176.094 -0.312 0.000 1.003 259 V CA 1.211 63.160 62.300 -0.585 0.000 1.092 259 V CB -1.717 29.889 31.823 -0.362 0.000 1.002 259 V HN -0.030 8.089 8.190 -0.118 0.000 0.473 260 E N 8.778 128.806 120.200 -0.286 0.000 2.017 260 E HA -0.225 4.081 4.350 -0.072 0.000 0.193 260 E C 0.204 176.744 176.600 -0.100 0.000 0.997 260 E CA 2.370 58.709 56.400 -0.103 0.000 0.804 260 E CB 0.605 30.311 29.700 0.008 0.000 0.757 260 E HN 0.358 8.354 8.360 -0.438 0.101 0.448 261 R N -5.352 115.085 120.500 -0.105 0.000 2.710 261 R HA 0.273 4.552 4.340 -0.103 0.000 0.270 261 R C -2.723 173.516 176.300 -0.102 0.000 1.021 261 R CA -0.698 55.341 56.100 -0.102 0.000 0.889 261 R CB 2.523 32.757 30.300 -0.111 0.000 1.243 261 R HN -0.831 7.382 8.270 -0.095 0.000 0.464 262 V N 0.874 120.727 119.914 -0.102 0.000 2.482 262 V HA 0.502 4.732 4.120 -0.109 -0.175 0.295 262 V C -1.115 174.939 176.094 -0.067 0.000 1.026 262 V CA -0.750 61.482 62.300 -0.113 0.000 0.856 262 V CB 2.293 34.014 31.823 -0.170 0.000 1.001 262 V HN 0.381 8.515 8.190 -0.094 0.000 0.424 263 K N 8.944 129.337 120.400 -0.011 0.000 2.389 263 K HA 0.305 4.613 4.320 -0.020 0.000 0.261 263 K C -1.306 175.293 176.600 -0.002 0.000 1.014 263 K CA -1.502 54.795 56.287 0.016 0.000 0.920 263 K CB 1.762 34.313 32.500 0.085 0.000 1.149 263 K HN 0.330 8.598 8.250 0.030 0.000 0.444 264 K N 6.383 126.747 120.400 -0.059 0.000 2.237 264 K HA -0.048 4.196 4.320 -0.127 0.000 0.270 264 K C -0.979 175.532 176.600 -0.147 0.000 1.015 264 K CA -0.023 56.200 56.287 -0.107 0.000 0.949 264 K CB 0.609 33.049 32.500 -0.100 0.000 0.976 264 K HN 0.281 8.496 8.250 -0.058 0.000 0.472 265 I N 2.795 123.204 120.570 -0.268 0.000 3.264 265 I HA 0.229 4.209 4.170 -0.317 0.000 0.315 265 I C -0.462 175.382 176.117 -0.454 0.000 1.154 265 I CA -2.333 58.683 61.300 -0.474 0.000 0.962 265 I CB 3.826 41.217 38.000 -1.016 0.000 1.265 265 I HN 0.385 8.441 8.210 -0.258 0.000 0.463 266 R N 0.010 120.247 120.500 -0.438 0.000 2.222 266 R HA -0.327 3.953 4.340 -0.099 0.000 0.235 266 R C 0.267 176.517 176.300 -0.082 0.000 1.112 266 R CA 2.945 58.948 56.100 -0.162 0.000 0.897 266 R CB -0.301 30.006 30.300 0.013 0.000 0.882 266 R HN 0.373 8.353 8.270 -0.483 0.000 0.429 267 D N -7.376 113.051 120.400 0.046 0.000 2.563 267 D HA 0.296 5.093 4.640 0.050 -0.128 0.237 267 D C -0.479 175.978 176.300 0.262 0.000 1.282 267 D CA -0.498 53.602 54.000 0.167 0.000 0.816 267 D CB 1.642 42.570 40.800 0.213 0.000 1.066 267 D HN 0.078 8.507 8.370 0.097 0.000 0.501 268 Y N -4.164 116.101 120.300 -0.058 0.000 2.728 268 Y HA 0.836 5.323 4.550 -0.263 -0.095 0.330 268 Y C -2.799 172.987 175.900 -0.189 0.000 1.234 268 Y CA -2.767 55.232 58.100 -0.168 0.000 1.070 268 Y CB 1.919 40.350 38.460 -0.049 0.000 1.300 268 Y HN -0.734 7.113 8.280 -0.435 0.172 0.467 269 A N -4.192 118.458 122.820 -0.283 0.000 2.544 269 A HA 0.534 4.888 4.320 -0.116 -0.104 0.291 269 A C -2.875 174.447 177.584 -0.438 0.000 1.055 269 A CA -0.179 51.702 52.037 -0.261 0.000 0.651 269 A CB 3.146 22.023 19.000 -0.205 0.000 1.296 269 A HN 0.235 8.107 8.150 -0.465 0.000 0.431 270 F N -3.010 116.971 119.950 0.053 0.000 2.551 270 F HA 0.642 5.414 4.527 0.164 -0.147 0.316 270 F C -1.249 174.572 175.800 0.035 0.000 1.089 270 F CA -1.139 56.935 58.000 0.125 0.000 0.915 270 F CB 4.671 43.804 39.000 0.222 0.000 1.186 270 F HN 0.062 8.475 8.300 0.188 0.000 0.456 271 V N 1.231 121.288 119.914 0.239 0.000 2.483 271 V HA 0.607 4.923 4.120 0.009 -0.191 0.297 271 V C -1.246 175.011 176.094 0.271 0.000 1.027 271 V CA -1.155 61.202 62.300 0.096 0.000 0.855 271 V CB 2.551 34.278 31.823 -0.160 0.000 0.995 271 V HN 0.784 9.061 8.190 0.324 0.107 0.424 272 H N 6.218 125.297 119.070 0.015 0.000 2.496 272 H HA 0.367 5.067 4.556 0.241 0.000 0.342 272 H C -0.787 174.496 175.328 -0.075 0.000 1.170 272 H CA -1.077 55.022 56.048 0.085 0.000 1.274 272 H CB 3.484 33.267 29.762 0.036 0.000 1.538 272 H HN 0.175 8.553 8.280 0.164 0.000 0.542 273 F N -2.052 117.974 119.950 0.128 0.000 2.664 273 F HA 0.287 5.032 4.527 0.111 -0.152 0.329 273 F C -0.695 175.156 175.800 0.084 0.000 1.090 273 F CA -1.092 56.968 58.000 0.099 0.000 0.978 273 F CB 3.648 42.694 39.000 0.077 0.000 1.378 273 F HN -0.448 8.042 8.300 0.316 0.000 0.495 274 S N -1.716 114.149 115.700 0.275 0.000 2.425 274 S HA -0.139 4.412 4.470 0.136 0.000 0.225 274 S C -1.070 173.617 174.600 0.144 0.000 1.024 274 S CA 1.713 60.012 58.200 0.165 0.000 0.951 274 S CB 1.083 64.357 63.200 0.124 0.000 0.796 274 S HN 0.365 8.881 8.310 0.342 0.000 0.498 275 N N -1.941 116.855 118.700 0.161 0.000 2.235 275 N HA 0.195 4.980 4.740 0.075 0.000 0.293 275 N C -0.453 175.088 175.510 0.051 0.000 1.083 275 N CA -0.760 52.344 53.050 0.089 0.000 0.801 275 N CB 2.001 40.527 38.487 0.064 0.000 1.559 275 N HN -0.410 8.109 8.380 0.232 0.000 0.472 276 R N 2.651 123.161 120.500 0.017 0.000 2.091 276 R HA -0.449 3.871 4.340 -0.035 0.000 0.238 276 R C 1.425 177.682 176.300 -0.073 0.000 1.136 276 R CA 4.348 60.432 56.100 -0.027 0.000 0.959 276 R CB -0.080 30.211 30.300 -0.016 0.000 0.856 276 R HN 0.663 8.948 8.270 0.026 0.000 0.437 277 E N -2.543 117.629 120.200 -0.045 0.000 2.048 277 E HA -0.363 3.952 4.350 -0.058 0.000 0.202 277 E C 2.455 178.991 176.600 -0.106 0.000 1.021 277 E CA 3.419 59.785 56.400 -0.057 0.000 0.825 277 E CB -1.103 28.582 29.700 -0.025 0.000 0.756 277 E HN 0.488 8.831 8.360 -0.019 0.007 0.454 278 D N -0.859 119.480 120.400 -0.102 0.000 2.084 278 D HA -0.250 4.322 4.640 -0.113 0.000 0.194 278 D C 2.041 178.021 176.300 -0.534 0.000 0.990 278 D CA 2.981 56.879 54.000 -0.170 0.000 0.826 278 D CB -0.637 40.182 40.800 0.030 0.000 0.971 278 D HN -0.675 7.670 8.370 -0.042 0.000 0.453 279 A N -0.462 121.912 122.820 -0.744 0.000 1.917 279 A HA -0.316 2.648 4.320 -2.260 0.000 0.219 279 A C 2.428 179.706 177.584 -0.510 0.000 1.182 279 A CA 3.056 54.469 52.037 -1.041 0.000 0.633 279 A CB -0.504 18.215 19.000 -0.468 0.000 0.819 279 A HN -0.441 7.456 8.150 -0.422 0.000 0.448 280 V N -1.121 118.619 119.914 -0.289 0.000 2.295 280 V HA -0.600 3.435 4.120 -0.142 0.000 0.246 280 V C 1.947 177.937 176.094 -0.173 0.000 1.049 280 V CA 5.374 67.570 62.300 -0.174 0.000 1.024 280 V CB -0.340 31.417 31.823 -0.111 0.000 0.648 280 V HN 0.262 8.292 8.190 -0.256 0.007 0.447 281 E N -0.989 119.102 120.200 -0.182 0.000 2.023 281 E HA -0.451 3.834 4.350 -0.108 0.000 0.196 281 E C 2.334 178.833 176.600 -0.167 0.000 1.003 281 E CA 3.108 59.422 56.400 -0.142 0.000 0.809 281 E CB -0.631 29.002 29.700 -0.111 0.000 0.755 281 E HN -0.527 7.715 8.360 -0.195 0.000 0.449 282 A N -1.512 121.168 122.820 -0.234 0.000 2.024 282 A HA -0.321 3.888 4.320 -0.184 0.000 0.220 282 A C 2.017 179.445 177.584 -0.260 0.000 1.164 282 A CA 2.894 54.794 52.037 -0.229 0.000 0.643 282 A CB -0.804 18.102 19.000 -0.155 0.000 0.806 282 A HN 0.112 8.075 8.150 -0.311 0.000 0.451 283 M N -0.970 118.504 119.600 -0.209 0.000 2.062 283 M HA -0.426 3.990 4.480 -0.108 0.000 0.259 283 M C 1.827 178.055 176.300 -0.119 0.000 1.076 283 M CA 3.844 59.066 55.300 -0.131 0.000 1.122 283 M CB 0.101 32.649 32.600 -0.087 0.000 1.312 283 M HN -0.306 7.697 8.290 -0.238 0.144 0.412 284 K N -0.912 119.425 120.400 -0.104 0.000 1.984 284 K HA -0.316 3.965 4.320 -0.066 0.000 0.209 284 K C 2.518 179.061 176.600 -0.094 0.000 1.046 284 K CA 2.864 59.102 56.287 -0.082 0.000 0.934 284 K CB -0.272 32.188 32.500 -0.067 0.000 0.717 284 K HN -0.518 7.666 8.250 -0.110 0.000 0.438 285 A N -1.893 120.863 122.820 -0.108 0.000 1.929 285 A HA -0.381 3.891 4.320 -0.080 0.000 0.221 285 A C 1.624 179.135 177.584 -0.122 0.000 1.211 285 A CA 3.163 55.136 52.037 -0.106 0.000 0.657 285 A CB -0.458 18.474 19.000 -0.113 0.000 0.827 285 A HN -0.069 8.015 8.150 -0.111 0.000 0.462 286 L N -5.168 115.948 121.223 -0.178 0.000 2.162 286 L HA -0.206 4.041 4.340 -0.155 0.000 0.205 286 L C -0.054 176.746 176.870 -0.117 0.000 1.086 286 L CA 0.502 55.229 54.840 -0.189 0.000 0.778 286 L CB 0.300 42.144 42.059 -0.358 0.000 0.928 286 L HN -0.752 7.348 8.230 -0.211 0.003 0.446 287 N N -0.604 118.036 118.700 -0.101 0.000 2.202 287 N HA -0.404 4.308 4.740 -0.046 0.000 0.283 287 N C 0.643 176.126 175.510 -0.045 0.000 1.391 287 N CA 1.800 54.816 53.050 -0.058 0.000 0.910 287 N CB -0.655 37.804 38.487 -0.046 0.000 1.267 287 N HN -0.338 7.794 8.380 -0.122 0.175 0.493 288 G N 3.482 112.261 108.800 -0.034 0.000 2.215 288 G HA2 -0.306 3.643 3.960 -0.018 0.000 0.198 288 G HA3 -0.306 3.639 3.960 -0.025 0.000 0.198 288 G C -0.773 174.111 174.900 -0.027 0.000 1.047 288 G CA 0.201 45.286 45.100 -0.026 0.000 0.747 288 G HN -0.162 8.109 8.290 -0.032 0.000 0.495 289 K N -0.787 119.596 120.400 -0.030 0.000 2.221 289 K HA 0.451 4.756 4.320 -0.024 0.000 0.243 289 K C -1.440 175.152 176.600 -0.014 0.000 0.968 289 K CA -2.292 53.979 56.287 -0.026 0.000 0.846 289 K CB 3.553 36.030 32.500 -0.039 0.000 1.141 289 K HN -0.520 7.711 8.250 -0.031 0.000 0.434 290 V N 2.214 122.123 119.914 -0.009 0.000 2.305 290 V HA 0.448 4.705 4.120 -0.002 -0.138 0.275 290 V C -0.060 176.035 176.094 0.002 0.000 1.020 290 V CA -0.681 61.617 62.300 -0.003 0.000 0.811 290 V CB -0.297 31.524 31.823 -0.003 0.000 1.031 290 V HN 0.286 8.469 8.190 -0.011 0.000 0.439 291 L N 7.606 128.833 121.223 0.007 0.000 2.379 291 L HA 0.153 4.500 4.340 0.012 0.000 0.269 291 L C 0.359 177.235 176.870 0.010 0.000 1.084 291 L CA -0.490 54.358 54.840 0.013 0.000 0.802 291 L CB 1.367 43.443 42.059 0.027 0.000 1.175 291 L HN 0.168 8.402 8.230 0.008 0.000 0.448 292 D N 0.153 120.559 120.400 0.009 0.000 2.839 292 D HA -0.361 4.282 4.640 0.006 0.000 0.229 292 D C -0.009 176.294 176.300 0.004 0.000 1.170 292 D CA 1.167 55.171 54.000 0.006 0.000 0.698 292 D CB -1.091 39.712 40.800 0.005 0.000 1.067 292 D HN 0.542 8.919 8.370 0.011 0.000 0.422 293 G N -4.615 104.187 108.800 0.004 0.000 2.256 293 G HA2 -0.418 3.543 3.960 0.002 0.000 0.272 293 G HA3 -0.418 3.543 3.960 0.002 0.000 0.272 293 G C -1.078 173.824 174.900 0.003 0.000 1.076 293 G CA 0.238 45.339 45.100 0.003 0.000 0.882 293 G HN 0.058 8.304 8.290 0.004 0.047 0.497 294 S N -1.003 114.699 115.700 0.003 0.000 2.562 294 S HA 0.363 4.834 4.470 0.003 0.000 0.274 294 S C -2.689 171.912 174.600 0.001 0.000 1.160 294 S CA -2.592 55.610 58.200 0.003 0.000 0.933 294 S CB 1.649 64.851 63.200 0.003 0.000 1.100 294 S HN -0.224 7.997 8.310 0.003 0.091 0.468 295 P HA 0.202 4.787 4.420 -0.004 -0.167 0.268 295 P C -0.925 176.373 177.300 -0.004 0.000 1.282 295 P CA -0.437 62.661 63.100 -0.002 0.000 0.880 295 P CB -0.612 31.087 31.700 -0.001 0.000 0.971 296 I N -0.039 120.529 120.570 -0.004 0.000 2.440 296 I HA 0.414 4.727 4.170 -0.016 -0.153 0.294 296 I C -1.297 174.812 176.117 -0.012 0.000 0.995 296 I CA -1.515 59.781 61.300 -0.007 0.000 1.306 296 I CB 2.347 40.355 38.000 0.012 0.000 1.407 296 I HN 0.280 8.488 8.210 -0.003 0.000 0.501 297 E N 3.708 123.893 120.200 -0.025 0.000 2.244 297 E HA 0.462 4.806 4.350 -0.011 0.000 0.266 297 E C -1.809 174.782 176.600 -0.015 0.000 0.914 297 E CA -2.075 54.315 56.400 -0.017 0.000 0.794 297 E CB 4.065 33.762 29.700 -0.004 0.000 1.210 297 E HN -0.379 7.953 8.360 -0.047 0.000 0.414 298 V N 2.550 122.472 119.914 0.014 0.000 2.567 298 V HA 0.687 5.066 4.120 0.062 -0.222 0.298 298 V C -0.796 175.341 176.094 0.073 0.000 1.047 298 V CA -1.272 61.061 62.300 0.056 0.000 0.880 298 V CB 2.764 34.617 31.823 0.049 0.000 1.009 298 V HN 0.242 8.437 8.190 0.009 0.000 0.429 299 T N 1.232 115.865 114.554 0.131 0.000 2.865 299 T HA 0.398 4.798 4.350 0.082 0.000 0.294 299 T C -1.589 173.209 174.700 0.163 0.000 1.119 299 T CA -3.122 59.057 62.100 0.131 0.000 1.007 299 T CB 2.925 71.879 68.868 0.142 0.000 1.225 299 T HN 0.112 8.450 8.240 0.164 0.000 0.515 300 L N 2.038 123.329 121.223 0.115 0.000 2.342 300 L HA 0.340 5.030 4.340 0.125 -0.275 0.285 300 L C -0.125 176.821 176.870 0.126 0.000 1.095 300 L CA -0.676 54.229 54.840 0.107 0.000 0.843 300 L CB 0.141 42.232 42.059 0.053 0.000 1.201 300 L HN 0.322 8.603 8.230 0.084 0.000 0.445 301 A N 4.637 127.570 122.820 0.189 0.000 2.462 301 A HA 0.017 4.428 4.320 0.152 0.000 0.243 301 A C -0.656 176.981 177.584 0.088 0.000 1.076 301 A CA 0.255 52.404 52.037 0.187 0.000 0.773 301 A CB 0.644 19.864 19.000 0.366 0.000 1.010 301 A HN -0.055 8.233 8.150 0.230 0.000 0.493 302 K N 2.905 123.334 120.400 0.048 0.000 2.357 302 K HA 0.233 4.565 4.320 0.021 0.000 0.251 302 K C -2.062 174.539 176.600 0.002 0.000 1.069 302 K CA -2.620 53.678 56.287 0.019 0.000 0.994 302 K CB -0.240 32.266 32.500 0.009 0.000 1.411 302 K HN 0.010 8.284 8.250 0.040 0.000 0.450 303 P HA 0.025 4.421 4.420 -0.039 0.000 0.271 303 P C -0.887 176.405 177.300 -0.014 0.000 1.216 303 P CA -0.209 62.879 63.100 -0.020 0.000 0.776 303 P CB 0.604 32.295 31.700 -0.014 0.000 0.881 304 V N 1.207 121.109 119.914 -0.021 0.000 2.614 304 V HA -0.011 4.102 4.120 -0.011 0.000 0.291 304 V C -0.791 175.297 176.094 -0.011 0.000 1.049 304 V CA 0.906 63.197 62.300 -0.015 0.000 1.038 304 V CB 0.767 32.580 31.823 -0.017 0.000 0.980 304 V HN 0.026 8.198 8.190 -0.030 0.000 0.481 305 D N 5.961 126.357 120.400 -0.007 0.000 2.653 305 D HA 0.051 4.688 4.640 -0.005 0.000 0.258 305 D C -1.747 174.552 176.300 -0.003 0.000 1.252 305 D CA -0.645 53.353 54.000 -0.004 0.000 0.777 305 D CB 1.723 42.523 40.800 -0.000 0.000 1.339 305 D HN -0.006 8.361 8.370 -0.006 0.000 0.422 306 K N 0.106 120.505 120.400 -0.002 0.000 2.482 306 K HA 0.161 4.480 4.320 -0.001 0.000 0.251 306 K C -0.695 175.905 176.600 -0.000 0.000 0.936 306 K CA -0.586 55.700 56.287 -0.001 0.000 0.791 306 K CB 2.174 34.673 32.500 -0.002 0.000 1.213 306 K HN 0.063 8.312 8.250 -0.002 0.000 0.428 307 D N 3.308 123.708 120.400 0.001 0.000 2.662 307 D HA -0.146 4.496 4.640 0.002 0.000 0.237 307 D C -0.036 176.265 176.300 0.001 0.000 1.154 307 D CA 1.285 55.286 54.000 0.001 0.000 0.861 307 D CB 0.423 41.224 40.800 0.001 0.000 1.146 307 D HN 0.173 8.543 8.370 0.000 0.000 0.518 308 S N 2.986 118.687 115.700 0.002 0.000 2.560 308 S HA -0.124 4.346 4.470 0.001 0.000 0.284 308 S C -0.012 174.588 174.600 0.001 0.000 1.327 308 S CA 0.708 58.909 58.200 0.001 0.000 1.055 308 S CB 0.860 64.061 63.200 0.002 0.000 0.868 308 S HN -0.020 8.291 8.310 0.002 0.000 0.506 309 S N 2.643 118.344 115.700 0.001 0.000 2.457 309 S HA 0.292 4.762 4.470 0.001 0.000 0.289 309 S C -0.476 174.124 174.600 0.001 0.000 1.163 309 S CA -0.266 57.934 58.200 0.000 0.000 1.078 309 S CB 0.718 63.917 63.200 0.000 0.000 0.987 309 S HN 0.073 8.383 8.310 0.000 0.000 0.482 310 G N 3.024 111.825 108.800 0.001 0.000 2.749 310 G HA2 0.256 4.216 3.960 0.001 0.000 0.300 310 G HA3 0.256 4.216 3.960 0.001 0.000 0.300 310 G C -2.994 171.907 174.900 0.001 0.000 1.352 310 G CA -0.395 44.705 45.100 0.001 0.000 0.789 310 G HN 0.122 8.413 8.290 0.001 0.000 0.509 311 P HA 0.157 4.577 4.420 0.001 0.000 0.269 311 P C -0.152 177.149 177.300 0.001 0.000 1.252 311 P CA -0.280 62.821 63.100 0.001 0.000 0.780 311 P CB 0.755 32.456 31.700 0.001 0.000 0.829 312 S N 3.309 119.010 115.700 0.001 0.000 2.353 312 S HA -0.218 4.253 4.470 0.001 0.000 0.222 312 S C 0.842 175.443 174.600 0.001 0.000 1.035 312 S CA 1.979 60.180 58.200 0.001 0.000 1.025 312 S CB 0.255 63.455 63.200 0.001 0.000 0.902 312 S HN 0.393 8.703 8.310 0.001 0.000 0.440 313 S N 2.488 118.188 115.700 0.001 0.000 2.835 313 S HA 0.061 4.532 4.470 0.001 0.000 0.286 313 S C -1.127 173.474 174.600 0.001 0.000 1.194 313 S CA -0.497 57.703 58.200 0.001 0.000 1.031 313 S CB -0.113 63.087 63.200 0.001 0.000 1.216 313 S HN -0.153 8.157 8.310 0.001 0.000 0.502 314 G N 0.000 108.801 108.800 0.002 0.000 5.446 314 G HA2 0.000 nan 3.960 nan 0.000 0.244 314 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 314 G CA 0.000 45.101 45.100 0.002 0.000 0.502 314 G HN 0.000 8.291 8.290 0.002 0.000 0.925