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 1y4o_7_B DATA FIRST_RESID 201 DATA SEQUENCE GHHHHHHLEA EVEETLKRLQ SQKGVQGIIV VNTEGIPIKS TMDNPTTTQY DATA SEQUENCE ANLMHNFILK ARSTVREIDP QNDLTFLRIR SKKNEIMVAP DKDYFLIVIQ DATA SEQUENCE NPTE 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 201 G HA2 0.000 nan 3.960 nan 0.000 0.244 201 G HA3 0.000 3.927 3.960 -0.055 0.000 0.244 201 G C 0.000 174.864 174.900 -0.060 0.000 0.946 201 G CA 0.000 45.071 45.100 -0.048 0.000 0.502 202 H N -0.386 118.652 119.070 -0.054 0.000 2.615 202 H HA 0.196 4.737 4.556 -0.026 0.000 0.363 202 H C -0.346 174.891 175.328 -0.152 0.000 1.148 202 H CA -0.095 55.900 56.048 -0.088 0.000 1.401 202 H CB 0.965 30.626 29.762 -0.169 0.000 1.461 202 H HN -0.259 8.084 8.280 0.106 0.000 0.588 203 H N 0.846 119.867 119.070 -0.083 0.000 3.013 203 H HA 0.206 4.733 4.556 -0.050 0.000 0.326 203 H C -0.947 174.320 175.328 -0.100 0.000 0.973 203 H CA -0.105 55.890 56.048 -0.089 0.000 1.369 203 H CB 1.585 31.278 29.762 -0.114 0.000 1.598 203 H HN 0.154 8.491 8.280 0.095 0.000 0.518 204 H N 4.316 123.458 119.070 0.120 0.000 3.015 204 H HA 0.020 4.611 4.556 0.058 0.000 0.268 204 H C -0.883 174.492 175.328 0.078 0.000 1.113 204 H CA -0.114 55.968 56.048 0.057 0.000 1.479 204 H CB 0.146 29.902 29.762 -0.011 0.000 1.493 204 H HN 0.114 8.374 8.280 -0.033 0.000 0.486 205 H N 6.329 125.409 119.070 0.017 0.000 2.637 205 H HA 0.192 4.773 4.556 0.042 0.000 0.363 205 H C -1.688 173.571 175.328 -0.115 0.000 1.131 205 H CA -1.013 55.032 56.048 -0.006 0.000 1.183 205 H CB 2.513 32.310 29.762 0.059 0.000 1.637 205 H HN 0.186 8.578 8.280 0.187 0.000 0.531 206 H N 3.494 122.425 119.070 -0.231 0.000 2.488 206 H HA 0.265 4.805 4.556 -0.026 0.000 0.347 206 H C 0.039 175.232 175.328 -0.224 0.000 1.174 206 H CA -0.986 54.968 56.048 -0.157 0.000 1.307 206 H CB 1.977 31.673 29.762 -0.111 0.000 1.517 206 H HN 0.610 9.132 8.280 -0.274 -0.407 0.554 207 H N 3.566 122.624 119.070 -0.020 0.000 2.389 207 H HA -0.281 4.249 4.556 -0.042 0.000 0.299 207 H C 1.628 176.904 175.328 -0.087 0.000 1.081 207 H CA 3.604 59.625 56.048 -0.045 0.000 1.345 207 H CB 0.699 30.456 29.762 -0.008 0.000 1.393 207 H HN 0.486 8.910 8.280 0.240 0.000 0.520 208 L N -1.283 119.875 121.223 -0.109 0.000 2.129 208 L HA -0.237 3.960 4.340 -0.239 0.000 0.212 208 L C 1.010 177.727 176.870 -0.254 0.000 1.087 208 L CA 2.975 57.700 54.840 -0.192 0.000 0.757 208 L CB -0.331 41.658 42.059 -0.116 0.000 0.896 208 L HN 0.247 8.484 8.230 0.029 0.011 0.434 209 E N -2.661 117.371 120.200 -0.280 0.000 2.318 209 E HA -0.170 4.034 4.350 -0.244 0.000 0.193 209 E C 1.870 178.370 176.600 -0.167 0.000 0.998 209 E CA 1.912 58.133 56.400 -0.298 0.000 0.859 209 E CB -0.394 29.034 29.700 -0.453 0.000 0.812 209 E HN -0.419 7.624 8.360 -0.271 0.154 0.492 210 A N 0.414 123.142 122.820 -0.154 0.000 1.929 210 A HA -0.188 4.297 4.320 0.274 0.000 0.216 210 A C 1.434 178.972 177.584 -0.078 0.000 1.176 210 A CA 2.619 54.688 52.037 0.054 0.000 0.628 210 A CB -0.438 18.627 19.000 0.107 0.000 0.816 210 A HN -0.310 7.511 8.150 -0.263 0.171 0.444 211 E N -3.088 116.974 120.200 -0.230 0.000 2.028 211 E HA -0.205 4.044 4.350 -0.169 0.000 0.190 211 E C 2.336 178.810 176.600 -0.210 0.000 0.984 211 E CA 3.000 59.259 56.400 -0.236 0.000 0.800 211 E CB 0.313 29.814 29.700 -0.331 0.000 0.758 211 E HN -0.574 7.592 8.360 -0.322 0.000 0.448 212 V N -2.489 117.250 119.914 -0.291 0.000 2.302 212 V HA -0.270 3.656 4.120 -0.322 0.000 0.243 212 V C 1.695 177.640 176.094 -0.249 0.000 1.036 212 V CA 4.266 66.332 62.300 -0.391 0.000 1.020 212 V CB -0.262 31.029 31.823 -0.887 0.000 0.657 212 V HN -0.484 7.519 8.190 -0.311 0.000 0.453 213 E N 0.594 120.693 120.200 -0.168 0.000 2.051 213 E HA -0.438 3.860 4.350 -0.087 0.000 0.192 213 E C 2.278 178.852 176.600 -0.044 0.000 0.991 213 E CA 3.259 59.615 56.400 -0.073 0.000 0.799 213 E CB -0.548 29.159 29.700 0.012 0.000 0.748 213 E HN -0.280 7.882 8.360 -0.159 0.103 0.449 214 E N -0.999 119.183 120.200 -0.031 0.000 2.051 214 E HA -0.234 4.100 4.350 -0.027 0.000 0.192 214 E C 2.207 178.802 176.600 -0.009 0.000 0.991 214 E CA 2.765 59.153 56.400 -0.020 0.000 0.799 214 E CB -0.383 29.315 29.700 -0.004 0.000 0.748 214 E HN -0.442 7.905 8.360 -0.022 0.000 0.449 215 T N 2.438 116.985 114.554 -0.012 0.000 2.942 215 T HA -0.277 4.098 4.350 0.042 0.000 0.265 215 T C 1.544 176.252 174.700 0.014 0.000 1.062 215 T CA 4.486 66.598 62.100 0.020 0.000 1.139 215 T CB 0.127 69.018 68.868 0.037 0.000 0.883 215 T HN -0.760 7.457 8.240 -0.038 0.000 0.468 216 L N 1.573 122.787 121.223 -0.015 0.000 2.093 216 L HA -0.196 4.159 4.340 0.024 0.000 0.208 216 L C 0.860 177.737 176.870 0.012 0.000 1.085 216 L CA 2.759 57.602 54.840 0.005 0.000 0.755 216 L CB -0.680 41.375 42.059 -0.006 0.000 0.904 216 L HN 0.350 8.535 8.230 -0.047 0.017 0.435 217 K N -0.802 119.599 120.400 0.001 0.000 2.026 217 K HA -0.391 3.933 4.320 0.005 0.000 0.208 217 K C 2.296 178.900 176.600 0.007 0.000 1.048 217 K CA 3.692 59.980 56.287 0.002 0.000 0.929 217 K CB -0.047 32.447 32.500 -0.009 0.000 0.713 217 K HN -0.219 8.017 8.250 -0.010 0.009 0.439 218 R N -2.284 118.221 120.500 0.010 0.000 2.148 218 R HA -0.182 4.162 4.340 0.007 0.000 0.223 218 R C 2.446 178.758 176.300 0.020 0.000 1.088 218 R CA 2.459 58.567 56.100 0.013 0.000 0.985 218 R CB -0.631 29.678 30.300 0.016 0.000 0.880 218 R HN -0.569 7.706 8.270 0.009 0.000 0.451 219 L N -1.076 120.164 121.223 0.028 0.000 2.079 219 L HA -0.331 4.217 4.340 0.034 -0.187 0.210 219 L C 2.924 179.807 176.870 0.022 0.000 1.081 219 L CA 2.697 57.556 54.840 0.031 0.000 0.752 219 L CB -0.599 41.485 42.059 0.040 0.000 0.896 219 L HN 0.220 8.263 8.230 0.029 0.205 0.433 220 Q N -4.857 114.954 119.800 0.019 0.000 2.444 220 Q HA -0.131 4.218 4.340 0.015 0.000 0.206 220 Q C 0.506 176.513 176.000 0.010 0.000 0.948 220 Q CA 1.352 57.164 55.803 0.015 0.000 0.946 220 Q CB 0.131 28.879 28.738 0.017 0.000 1.027 220 Q HN -0.501 7.781 8.270 0.020 0.000 0.513 221 S N -2.514 113.191 115.700 0.009 0.000 2.511 221 S HA 0.099 4.571 4.470 0.004 0.000 0.214 221 S C -0.453 174.149 174.600 0.004 0.000 0.997 221 S CA 0.744 58.947 58.200 0.005 0.000 0.908 221 S CB 1.516 64.718 63.200 0.003 0.000 0.803 221 S HN -0.346 7.739 8.310 0.012 0.232 0.504 222 Q N 1.051 120.855 119.800 0.007 0.000 2.566 222 Q HA 0.082 4.423 4.340 0.002 0.000 0.221 222 Q C -0.706 175.296 176.000 0.003 0.000 1.195 222 Q CA -1.268 54.538 55.803 0.004 0.000 0.967 222 Q CB -0.879 27.863 28.738 0.007 0.000 1.337 222 Q HN -0.683 7.431 8.270 0.010 0.162 0.553 223 K N 4.836 125.236 120.400 0.001 0.000 2.276 223 K HA -0.226 4.095 4.320 0.002 0.000 0.259 223 K C 0.972 177.572 176.600 -0.001 0.000 1.001 223 K CA 0.940 57.228 56.287 0.001 0.000 0.927 223 K CB 0.209 32.710 32.500 0.000 0.000 0.969 223 K HN -0.130 8.121 8.250 0.001 0.000 0.490 224 G N 0.920 109.719 108.800 -0.001 0.000 2.131 224 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.223 224 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.223 224 G C -2.197 172.701 174.900 -0.004 0.000 0.990 224 G CA -0.068 45.031 45.100 -0.002 0.000 0.671 224 G HN 0.243 8.533 8.290 -0.000 0.000 0.521 225 V N -0.098 119.814 119.914 -0.004 0.000 2.481 225 V HA 0.107 4.300 4.120 -0.011 -0.078 0.286 225 V C -0.714 175.375 176.094 -0.009 0.000 1.042 225 V CA 0.096 62.391 62.300 -0.008 0.000 0.928 225 V CB 0.886 32.706 31.823 -0.005 0.000 0.986 225 V HN -0.488 7.665 8.190 -0.002 0.036 0.462 226 Q N 7.352 127.143 119.800 -0.015 0.000 2.269 226 Q HA 0.119 4.456 4.340 -0.005 0.000 0.201 226 Q C 0.066 176.058 176.000 -0.014 0.000 0.946 226 Q CA 1.463 57.259 55.803 -0.012 0.000 0.877 226 Q CB 1.281 30.011 28.738 -0.014 0.000 0.963 226 Q HN 1.059 9.196 8.270 -0.022 0.120 0.472 227 G N -4.549 104.236 108.800 -0.026 0.000 2.633 227 G HA2 0.237 4.191 3.960 -0.011 0.000 0.299 227 G HA3 0.237 4.181 3.960 -0.027 0.000 0.299 227 G C -3.535 171.345 174.900 -0.034 0.000 1.501 227 G CA 0.235 45.321 45.100 -0.024 0.000 0.887 227 G HN -0.646 7.605 8.290 -0.033 0.020 0.561 228 I N 2.193 122.754 120.570 -0.015 0.000 2.377 228 I HA 0.558 4.718 4.170 -0.016 0.000 0.293 228 I C -2.761 173.355 176.117 -0.001 0.000 0.987 228 I CA -2.204 59.093 61.300 -0.006 0.000 1.185 228 I CB 2.642 40.650 38.000 0.014 0.000 1.341 228 I HN 0.662 8.869 8.210 -0.005 0.000 0.455 229 I N 8.919 129.486 120.570 -0.004 0.000 2.521 229 I HA 0.291 4.472 4.170 0.019 0.000 0.277 229 I C -2.318 173.830 176.117 0.051 0.000 1.054 229 I CA -0.864 60.440 61.300 0.008 0.000 1.117 229 I CB 1.522 39.501 38.000 -0.035 0.000 1.217 229 I HN 1.003 9.102 8.210 -0.008 0.106 0.469 230 V N 9.040 129.001 119.914 0.078 0.000 2.334 230 V HA 0.882 5.329 4.120 0.159 -0.232 0.281 230 V C -2.386 173.773 176.094 0.109 0.000 1.016 230 V CA -3.057 59.323 62.300 0.133 0.000 0.832 230 V CB 1.781 33.711 31.823 0.177 0.000 0.999 230 V HN 0.541 8.770 8.190 0.065 0.000 0.439 231 V N 9.568 129.566 119.914 0.140 0.000 2.735 231 V HA 0.327 4.599 4.120 0.043 -0.127 0.310 231 V C -0.882 175.306 176.094 0.157 0.000 1.061 231 V CA -2.683 59.682 62.300 0.109 0.000 0.913 231 V CB 3.781 35.665 31.823 0.101 0.000 1.005 231 V HN -0.128 8.189 8.190 0.212 0.000 0.428 232 N N 4.947 123.655 118.700 0.014 0.000 2.415 232 N HA 0.133 4.917 4.740 -0.160 -0.139 0.248 232 N C 2.304 177.948 175.510 0.224 0.000 1.271 232 N CA 0.147 53.172 53.050 -0.041 0.000 0.913 232 N CB 0.534 38.915 38.487 -0.178 0.000 1.129 232 N HN 0.799 9.046 8.380 -0.033 0.114 0.444 233 T N 1.438 116.105 114.554 0.189 0.000 2.803 233 T HA -0.267 4.490 4.350 0.679 0.000 0.269 233 T C 0.804 175.423 174.700 -0.135 0.000 1.052 233 T CA 3.541 65.778 62.100 0.228 0.000 1.136 233 T CB -0.250 68.676 68.868 0.096 0.000 0.864 233 T HN 0.814 8.970 8.240 0.048 0.113 0.467 234 E N -1.776 118.372 120.200 -0.087 0.000 2.338 234 E HA -0.117 4.140 4.350 -0.154 0.000 0.197 234 E C 0.536 177.074 176.600 -0.103 0.000 1.007 234 E CA 0.459 56.788 56.400 -0.118 0.000 0.849 234 E CB 0.207 29.865 29.700 -0.069 0.000 0.774 234 E HN 0.005 8.320 8.360 -0.043 0.019 0.506 235 G N -1.460 107.339 108.800 -0.003 0.000 2.184 235 G HA2 -0.378 3.815 3.960 0.389 0.000 0.206 235 G HA3 -0.378 3.637 3.960 0.092 0.000 0.206 235 G C -0.933 174.016 174.900 0.082 0.000 0.995 235 G CA -0.049 45.134 45.100 0.139 0.000 0.651 235 G HN 0.122 8.256 8.290 0.049 0.186 0.511 236 I N 0.616 121.204 120.570 0.030 0.000 2.322 236 I HA 0.240 4.415 4.170 0.009 0.000 0.292 236 I C -1.834 174.282 176.117 -0.001 0.000 1.060 236 I CA -2.731 58.570 61.300 0.001 0.000 1.309 236 I CB 0.780 38.758 38.000 -0.036 0.000 1.415 236 I HN -0.223 7.942 8.210 0.012 0.052 0.492 237 P HA 0.031 4.579 4.420 0.025 -0.113 0.269 237 P C -1.024 176.276 177.300 -0.000 0.000 1.252 237 P CA 0.160 63.270 63.100 0.016 0.000 0.780 237 P CB -0.022 31.692 31.700 0.023 0.000 0.829 238 I N 5.253 125.815 120.570 -0.013 0.000 2.852 238 I HA -0.037 4.121 4.170 -0.020 0.000 0.264 238 I C -0.520 175.619 176.117 0.036 0.000 1.179 238 I CA 0.166 61.459 61.300 -0.012 0.000 1.480 238 I CB 1.612 39.568 38.000 -0.074 0.000 1.111 238 I HN 0.207 8.411 8.210 -0.010 0.000 0.441 239 K N -1.631 118.798 120.400 0.049 0.000 2.583 239 K HA 0.142 4.486 4.320 0.041 0.000 0.260 239 K C -2.408 174.221 176.600 0.047 0.000 0.931 239 K CA 0.055 56.373 56.287 0.052 0.000 0.849 239 K CB 2.517 35.058 32.500 0.069 0.000 1.347 239 K HN -0.469 7.810 8.250 0.048 0.000 0.425 240 S N 3.325 119.046 115.700 0.036 0.000 2.552 240 S HA 0.804 5.490 4.470 0.029 -0.198 0.272 240 S C -0.643 173.971 174.600 0.023 0.000 1.150 240 S CA -0.143 58.074 58.200 0.029 0.000 0.849 240 S CB 3.148 66.365 63.200 0.027 0.000 1.113 240 S HN 0.242 8.571 8.310 0.033 0.000 0.458 241 T N -1.696 112.868 114.554 0.017 0.000 3.145 241 T HA 0.245 4.605 4.350 0.016 0.000 0.281 241 T C -0.362 174.346 174.700 0.014 0.000 1.003 241 T CA -0.262 61.847 62.100 0.015 0.000 0.901 241 T CB 0.687 69.562 68.868 0.012 0.000 1.112 241 T HN 0.696 8.944 8.240 0.014 0.000 0.535 242 M N 0.564 120.175 119.600 0.017 0.000 2.706 242 M HA 0.250 4.743 4.480 0.022 0.000 0.304 242 M C -1.311 175.006 176.300 0.030 0.000 1.217 242 M CA -2.288 53.027 55.300 0.025 0.000 0.922 242 M CB 1.886 34.504 32.600 0.031 0.000 1.637 242 M HN -0.401 7.837 8.290 0.018 0.063 0.492 243 D N 1.352 121.772 120.400 0.034 0.000 2.399 243 D HA -0.014 4.639 4.640 0.022 0.000 0.241 243 D C 0.900 177.219 176.300 0.030 0.000 1.133 243 D CA 0.767 54.784 54.000 0.028 0.000 0.890 243 D CB 1.346 42.161 40.800 0.025 0.000 1.201 243 D HN 0.066 8.459 8.370 0.038 0.000 0.432 244 N N 2.558 121.271 118.700 0.021 0.000 2.036 244 N HA -0.246 4.507 4.740 0.022 0.000 0.195 244 N C 0.081 175.600 175.510 0.015 0.000 1.037 244 N CA 4.880 57.941 53.050 0.018 0.000 0.855 244 N CB -2.074 36.420 38.487 0.012 0.000 1.033 244 N HN 0.435 8.825 8.380 0.017 0.000 0.423 245 P HA -0.108 4.304 4.420 -0.013 0.000 0.214 245 P C 1.468 178.763 177.300 -0.008 0.000 1.163 245 P CA 3.252 66.349 63.100 -0.006 0.000 0.889 245 P CB -0.610 31.085 31.700 -0.009 0.000 0.790 246 T N 0.767 115.333 114.554 0.020 0.000 2.684 246 T HA -0.286 4.281 4.350 -0.010 -0.223 0.267 246 T C 2.398 177.180 174.700 0.137 0.000 1.036 246 T CA 4.799 66.936 62.100 0.061 0.000 1.148 246 T CB -0.485 68.455 68.868 0.119 0.000 0.863 246 T HN -0.221 8.034 8.240 0.025 0.000 0.436 247 T N 4.119 118.738 114.554 0.110 0.000 2.746 247 T HA -0.444 4.007 4.350 0.168 0.000 0.267 247 T C 1.956 176.692 174.700 0.059 0.000 1.039 247 T CA 5.306 67.470 62.100 0.106 0.000 1.142 247 T CB -0.186 68.715 68.868 0.055 0.000 0.866 247 T HN 0.346 8.631 8.240 0.074 0.000 0.444 248 T N 3.876 118.439 114.554 0.016 0.000 2.746 248 T HA -0.385 3.958 4.350 -0.011 0.000 0.267 248 T C 2.005 176.669 174.700 -0.059 0.000 1.039 248 T CA 5.186 67.276 62.100 -0.016 0.000 1.142 248 T CB -0.666 68.193 68.868 -0.015 0.000 0.866 248 T HN 0.205 8.456 8.240 0.017 0.000 0.444 249 Q N 1.510 121.248 119.800 -0.103 0.000 2.077 249 Q HA -0.386 3.847 4.340 -0.177 0.000 0.206 249 Q C 2.825 178.663 176.000 -0.269 0.000 0.989 249 Q CA 3.461 59.130 55.803 -0.224 0.000 0.853 249 Q CB -0.127 28.397 28.738 -0.356 0.000 0.907 249 Q HN -0.033 8.190 8.270 -0.077 0.000 0.418 250 Y N -1.150 119.089 120.300 -0.102 0.000 2.153 250 Y HA -0.395 4.079 4.550 -0.126 0.000 0.289 250 Y C 1.928 177.690 175.900 -0.231 0.000 1.127 250 Y CA 3.183 61.201 58.100 -0.136 0.000 1.131 250 Y CB -0.405 37.991 38.460 -0.107 0.000 0.995 250 Y HN -0.400 7.846 8.280 -0.057 0.000 0.505 251 A N -1.354 121.406 122.820 -0.101 0.000 1.883 251 A HA -0.489 3.509 4.320 -0.537 0.000 0.217 251 A C 2.030 179.288 177.584 -0.544 0.000 1.186 251 A CA 3.219 55.030 52.037 -0.377 0.000 0.624 251 A CB -0.911 17.970 19.000 -0.199 0.000 0.822 251 A HN 0.655 8.692 8.150 -0.007 0.109 0.444 252 N N -1.174 117.400 118.700 -0.209 0.000 2.058 252 N HA -0.285 4.493 4.740 0.063 0.000 0.191 252 N C 2.123 177.583 175.510 -0.083 0.000 1.037 252 N CA 2.935 55.943 53.050 -0.071 0.000 0.848 252 N CB 0.016 38.482 38.487 -0.036 0.000 1.021 252 N HN -0.103 8.195 8.380 -0.136 0.000 0.422 253 L N -0.815 120.342 121.223 -0.110 0.000 2.156 253 L HA -0.154 4.173 4.340 -0.022 0.000 0.208 253 L C 1.719 178.567 176.870 -0.037 0.000 1.095 253 L CA 2.842 57.643 54.840 -0.065 0.000 0.770 253 L CB 0.015 42.015 42.059 -0.099 0.000 0.914 253 L HN -0.742 7.409 8.230 -0.133 0.000 0.439 254 M N -1.523 117.986 119.600 -0.152 0.000 2.175 254 M HA -0.358 4.150 4.480 0.047 0.000 0.264 254 M C 2.628 178.814 176.300 -0.190 0.000 1.063 254 M CA 2.122 57.320 55.300 -0.171 0.000 1.119 254 M CB -1.623 30.772 32.600 -0.341 0.000 1.377 254 M HN 0.387 8.428 8.290 -0.223 0.116 0.415 255 H N -0.482 118.474 119.070 -0.191 0.000 2.387 255 H HA -0.365 4.115 4.556 -0.125 0.000 0.299 255 H C 2.427 177.759 175.328 0.006 0.000 1.090 255 H CA 3.280 59.264 56.048 -0.106 0.000 1.332 255 H CB -0.326 29.393 29.762 -0.072 0.000 1.386 255 H HN -0.010 7.959 8.280 -0.500 0.011 0.516 256 N N -0.735 118.047 118.700 0.137 0.000 2.106 256 N HA -0.311 4.495 4.740 0.110 0.000 0.188 256 N C 1.817 177.427 175.510 0.167 0.000 1.029 256 N CA 3.001 56.127 53.050 0.126 0.000 0.848 256 N CB 0.211 38.756 38.487 0.097 0.000 1.007 256 N HN -0.543 7.791 8.380 0.091 0.101 0.423 257 F N 0.763 120.720 119.950 0.012 0.000 2.149 257 F HA -0.104 4.437 4.527 0.023 0.000 0.294 257 F C 1.571 177.400 175.800 0.048 0.000 1.095 257 F CA 2.920 60.933 58.000 0.021 0.000 1.276 257 F CB 0.517 39.521 39.000 0.007 0.000 1.023 257 F HN 0.182 8.530 8.300 0.260 0.108 0.480 258 I N -0.297 120.294 120.570 0.036 0.000 2.264 258 I HA -0.546 3.536 4.170 -0.146 0.000 0.248 258 I C 1.374 177.496 176.117 0.008 0.000 1.111 258 I CA 3.536 64.840 61.300 0.007 0.000 1.382 258 I CB -0.674 37.465 38.000 0.232 0.000 1.060 258 I HN 0.484 8.678 8.210 0.162 0.114 0.418 259 L N -1.993 119.264 121.223 0.056 0.000 2.083 259 L HA -0.467 3.908 4.340 0.058 0.000 0.209 259 L C 1.933 178.792 176.870 -0.019 0.000 1.083 259 L CA 3.797 58.662 54.840 0.042 0.000 0.752 259 L CB -0.803 41.293 42.059 0.062 0.000 0.899 259 L HN -0.604 7.681 8.230 0.090 0.000 0.433 260 K N -0.395 119.969 120.400 -0.059 0.000 2.062 260 K HA -0.335 3.957 4.320 -0.046 0.000 0.205 260 K C 1.925 178.430 176.600 -0.158 0.000 1.051 260 K CA 3.100 59.333 56.287 -0.089 0.000 0.941 260 K CB -0.385 32.072 32.500 -0.072 0.000 0.719 260 K HN -0.603 7.619 8.250 -0.048 0.000 0.440 261 A N -0.338 122.304 122.820 -0.296 0.000 1.908 261 A HA -0.408 3.723 4.320 -0.315 0.000 0.218 261 A C 1.783 179.286 177.584 -0.135 0.000 1.181 261 A CA 3.461 55.313 52.037 -0.309 0.000 0.627 261 A CB -0.713 18.019 19.000 -0.447 0.000 0.818 261 A HN 0.488 8.253 8.150 -0.359 0.170 0.445 262 R N -1.966 118.484 120.500 -0.083 0.000 2.080 262 R HA -0.356 3.966 4.340 -0.030 0.000 0.236 262 R C 2.292 178.572 176.300 -0.034 0.000 1.137 262 R CA 2.954 59.031 56.100 -0.038 0.000 0.943 262 R CB -0.499 29.794 30.300 -0.012 0.000 0.846 262 R HN 0.500 8.607 8.270 -0.085 0.112 0.431 263 S N -0.339 115.339 115.700 -0.037 0.000 2.368 263 S HA -0.223 4.237 4.470 -0.017 0.000 0.224 263 S C 2.214 176.797 174.600 -0.028 0.000 1.029 263 S CA 3.867 62.051 58.200 -0.026 0.000 0.988 263 S CB -0.401 62.786 63.200 -0.022 0.000 0.838 263 S HN -0.422 7.781 8.310 -0.045 0.080 0.462 264 T N 5.476 120.003 114.554 -0.045 0.000 2.746 264 T HA -0.328 4.209 4.350 -0.024 -0.201 0.267 264 T C 1.859 176.545 174.700 -0.024 0.000 1.039 264 T CA 4.812 66.889 62.100 -0.037 0.000 1.142 264 T CB -0.234 68.598 68.868 -0.059 0.000 0.866 264 T HN 0.249 8.261 8.240 -0.068 0.188 0.444 265 V N 1.266 121.164 119.914 -0.026 0.000 2.287 265 V HA -0.577 3.540 4.120 -0.004 0.000 0.248 265 V C 1.577 177.669 176.094 -0.005 0.000 1.053 265 V CA 4.276 66.570 62.300 -0.010 0.000 1.027 265 V CB -0.323 31.497 31.823 -0.006 0.000 0.646 265 V HN -0.023 8.143 8.190 -0.040 0.000 0.447 266 R N -2.396 118.100 120.500 -0.008 0.000 2.148 266 R HA -0.307 4.033 4.340 -0.001 0.000 0.227 266 R C 2.157 178.455 176.300 -0.003 0.000 1.103 266 R CA 2.509 58.607 56.100 -0.004 0.000 0.983 266 R CB -0.299 29.997 30.300 -0.005 0.000 0.874 266 R HN -0.709 7.553 8.270 -0.013 0.000 0.451 267 E N -2.204 117.993 120.200 -0.005 0.000 2.204 267 E HA -0.272 4.077 4.350 -0.001 0.000 0.195 267 E C 1.711 178.312 176.600 0.001 0.000 0.990 267 E CA 2.087 58.486 56.400 -0.002 0.000 0.821 267 E CB -0.469 29.229 29.700 -0.003 0.000 0.750 267 E HN -0.084 8.036 8.360 -0.009 0.235 0.477 268 I N -2.682 117.889 120.570 0.002 0.000 2.133 268 I HA -0.275 3.899 4.170 0.005 0.000 0.238 268 I C 0.576 176.696 176.117 0.005 0.000 1.074 268 I CA 2.372 63.675 61.300 0.005 0.000 1.342 268 I CB 0.848 38.852 38.000 0.007 0.000 1.053 268 I HN -0.645 7.436 8.210 0.000 0.130 0.404 269 D N -5.177 115.225 120.400 0.004 0.000 2.820 269 D HA 0.183 4.825 4.640 0.003 0.000 0.244 269 D C -2.409 173.894 176.300 0.004 0.000 1.106 269 D CA -0.948 53.055 54.000 0.004 0.000 0.741 269 D CB 1.389 42.192 40.800 0.005 0.000 2.042 269 D HN -0.755 7.617 8.370 0.004 0.000 0.459 270 P HA 0.074 4.496 4.420 0.003 0.000 0.259 270 P C -0.497 176.806 177.300 0.006 0.000 1.307 270 P CA 0.751 63.853 63.100 0.004 0.000 0.768 270 P CB -0.323 31.379 31.700 0.002 0.000 1.199 271 Q N -2.572 117.232 119.800 0.007 0.000 2.226 271 Q HA -0.292 4.052 4.340 0.007 0.000 0.204 271 Q C 0.353 176.360 176.000 0.011 0.000 0.975 271 Q CA 1.198 57.006 55.803 0.008 0.000 0.866 271 Q CB 0.097 28.840 28.738 0.008 0.000 0.915 271 Q HN 0.118 8.359 8.270 0.006 0.033 0.440 272 N N -0.687 118.020 118.700 0.013 0.000 2.455 272 N HA 0.137 4.889 4.740 0.020 0.000 0.278 272 N C -2.535 172.984 175.510 0.016 0.000 1.291 272 N CA -1.028 52.032 53.050 0.018 0.000 0.780 272 N CB 2.551 41.051 38.487 0.022 0.000 1.520 272 N HN -0.817 7.542 8.380 0.011 0.028 0.486 273 D N -1.966 118.446 120.400 0.021 0.000 2.756 273 D HA 0.280 4.925 4.640 0.008 0.000 0.226 273 D C -0.608 175.703 176.300 0.017 0.000 1.186 273 D CA -1.096 52.913 54.000 0.014 0.000 0.845 273 D CB 3.117 43.923 40.800 0.011 0.000 1.610 273 D HN 0.021 8.408 8.370 0.028 0.000 0.465 274 L N 2.606 123.831 121.223 0.005 0.000 2.559 274 L HA -0.104 4.250 4.340 0.023 0.000 0.274 274 L C -0.664 176.196 176.870 -0.017 0.000 1.205 274 L CA 1.298 56.140 54.840 0.003 0.000 0.907 274 L CB 0.795 42.847 42.059 -0.012 0.000 1.153 274 L HN 0.274 8.503 8.230 -0.003 0.000 0.490 275 T N 5.384 119.944 114.554 0.009 0.000 3.176 275 T HA 0.098 4.359 4.350 -0.148 0.000 0.259 275 T C -1.156 173.402 174.700 -0.237 0.000 0.978 275 T CA 0.940 63.002 62.100 -0.064 0.000 1.050 275 T CB 1.142 70.070 68.868 0.101 0.000 1.136 275 T HN -0.133 8.146 8.240 0.064 0.000 0.465 276 F N -0.864 119.097 119.950 0.019 0.000 2.539 276 F HA 0.246 4.797 4.527 0.040 0.000 0.318 276 F C -1.424 174.404 175.800 0.048 0.000 1.135 276 F CA -0.382 57.638 58.000 0.034 0.000 0.915 276 F CB 3.374 42.390 39.000 0.027 0.000 1.176 276 F HN -0.668 7.791 8.300 0.265 0.000 0.440 277 L N 6.624 127.982 121.223 0.226 0.000 2.384 277 L HA 0.386 4.830 4.340 0.174 0.000 0.261 277 L C -2.380 174.610 176.870 0.200 0.000 1.024 277 L CA -1.051 53.902 54.840 0.188 0.000 0.899 277 L CB 1.776 43.928 42.059 0.155 0.000 1.243 277 L HN 0.916 9.261 8.230 0.192 0.000 0.449 278 R N 5.007 125.617 120.500 0.183 0.000 2.310 278 R HA 0.337 4.767 4.340 0.151 0.000 0.324 278 R C -0.914 175.452 176.300 0.110 0.000 0.955 278 R CA -1.513 54.675 56.100 0.147 0.000 0.830 278 R CB 0.971 31.353 30.300 0.137 0.000 1.154 278 R HN -0.037 8.336 8.270 0.171 0.000 0.458 279 I N 7.068 127.698 120.570 0.100 0.000 2.328 279 I HA 0.212 4.432 4.170 0.083 0.000 0.287 279 I C -1.263 174.884 176.117 0.050 0.000 1.012 279 I CA -0.838 60.510 61.300 0.081 0.000 1.195 279 I CB 1.182 39.235 38.000 0.089 0.000 1.350 279 I HN 0.890 9.160 8.210 0.100 0.000 0.464 280 R N 7.948 128.473 120.500 0.040 0.000 2.346 280 R HA 0.170 4.523 4.340 0.022 0.000 0.311 280 R C -1.025 175.289 176.300 0.022 0.000 0.983 280 R CA -0.499 55.616 56.100 0.026 0.000 0.880 280 R CB 1.655 31.967 30.300 0.020 0.000 1.100 280 R HN 0.496 8.793 8.270 0.045 0.000 0.453 281 S N 5.091 120.802 115.700 0.018 0.000 2.740 281 S HA 0.366 4.845 4.470 0.015 0.000 0.300 281 S C -0.741 173.866 174.600 0.012 0.000 1.147 281 S CA -1.836 56.373 58.200 0.016 0.000 0.871 281 S CB 2.624 65.835 63.200 0.018 0.000 1.173 281 S HN 0.197 8.516 8.310 0.016 0.000 0.510 282 K N 0.426 120.832 120.400 0.010 0.000 1.987 282 K HA -0.223 4.101 4.320 0.007 0.000 0.216 282 K C 1.561 178.166 176.600 0.009 0.000 1.051 282 K CA 1.982 58.273 56.287 0.008 0.000 0.942 282 K CB -0.215 32.289 32.500 0.006 0.000 0.722 282 K HN 0.282 8.537 8.250 0.009 0.000 0.444 283 K N -2.393 118.014 120.400 0.011 0.000 2.025 283 K HA -0.201 4.124 4.320 0.010 0.000 0.207 283 K C -0.485 176.123 176.600 0.013 0.000 1.049 283 K CA 1.731 58.026 56.287 0.013 0.000 0.933 283 K CB 0.559 33.069 32.500 0.018 0.000 0.714 283 K HN -0.012 8.245 8.250 0.012 0.000 0.438 284 N N -4.377 114.333 118.700 0.017 0.000 2.525 284 N HA 0.188 4.930 4.740 0.004 0.000 0.270 284 N C -2.436 173.077 175.510 0.005 0.000 1.321 284 N CA -1.326 51.729 53.050 0.009 0.000 0.797 284 N CB 3.129 41.624 38.487 0.012 0.000 1.529 284 N HN -0.834 7.558 8.380 0.021 0.000 0.491 285 E N 0.033 120.229 120.200 -0.006 0.000 2.145 285 E HA 0.420 4.773 4.350 0.005 0.000 0.270 285 E C -1.947 174.640 176.600 -0.023 0.000 0.906 285 E CA -1.436 54.961 56.400 -0.005 0.000 0.761 285 E CB 2.709 32.407 29.700 -0.002 0.000 1.116 285 E HN 0.679 8.937 8.360 -0.013 0.093 0.408 286 I N 8.268 128.829 120.570 -0.014 0.000 2.405 286 I HA 0.297 4.544 4.170 -0.094 -0.133 0.280 286 I C -2.064 174.060 176.117 0.011 0.000 1.027 286 I CA -1.181 60.093 61.300 -0.043 0.000 1.161 286 I CB 1.698 39.668 38.000 -0.049 0.000 1.300 286 I HN 1.082 9.199 8.210 0.008 0.098 0.463 287 M N 8.901 128.512 119.600 0.018 0.000 2.113 287 M HA 0.509 5.051 4.480 0.103 0.000 0.352 287 M C -2.260 174.101 176.300 0.101 0.000 1.170 287 M CA -2.685 52.664 55.300 0.082 0.000 1.053 287 M CB 0.809 33.463 32.600 0.090 0.000 1.601 287 M HN 0.817 9.100 8.290 -0.012 0.000 0.459 288 V N 8.274 128.276 119.914 0.147 0.000 2.349 288 V HA 0.296 4.643 4.120 0.154 -0.135 0.284 288 V C -2.392 173.805 176.094 0.172 0.000 1.014 288 V CA -1.203 61.198 62.300 0.169 0.000 0.826 288 V CB 1.158 33.086 31.823 0.175 0.000 1.009 288 V HN 0.335 8.624 8.190 0.166 0.000 0.431 289 A N 8.063 130.939 122.820 0.093 0.000 2.253 289 A HA 0.639 4.851 4.320 -0.180 0.000 0.316 289 A C -3.074 174.427 177.584 -0.138 0.000 1.327 289 A CA -3.402 48.534 52.037 -0.168 0.000 0.917 289 A CB 0.717 19.398 19.000 -0.531 0.000 1.162 289 A HN 1.025 9.131 8.150 0.116 0.114 0.535 290 P HA 0.282 4.187 4.420 -0.859 0.000 0.287 290 P C -1.710 175.324 177.300 -0.443 0.000 1.294 290 P CA -0.788 62.086 63.100 -0.376 0.000 0.776 290 P CB 0.207 31.865 31.700 -0.069 0.000 0.889 291 D N 4.530 124.587 120.400 -0.570 0.000 2.392 291 D HA 0.197 4.654 4.640 -0.306 0.000 0.246 291 D C 0.887 176.987 176.300 -0.333 0.000 1.013 291 D CA -2.867 50.913 54.000 -0.366 0.000 0.993 291 D CB 3.153 43.794 40.800 -0.265 0.000 1.219 291 D HN 0.023 7.876 8.370 -0.862 0.000 0.538 292 K N 0.247 120.530 120.400 -0.195 0.000 2.032 292 K HA -0.300 3.944 4.320 -0.128 0.000 0.209 292 K C 1.402 177.938 176.600 -0.107 0.000 1.048 292 K CA 3.309 59.518 56.287 -0.130 0.000 0.927 292 K CB 0.238 32.690 32.500 -0.081 0.000 0.712 292 K HN 0.391 8.535 8.250 -0.177 0.000 0.441 293 D N -3.674 116.698 120.400 -0.047 0.000 2.431 293 D HA 0.111 4.728 4.640 -0.037 0.000 0.227 293 D C -0.571 175.735 176.300 0.010 0.000 1.030 293 D CA 0.597 54.604 54.000 0.013 0.000 0.897 293 D CB 1.969 42.828 40.800 0.098 0.000 1.058 293 D HN -0.082 8.642 8.370 -0.031 -0.372 0.500 294 Y N -2.956 117.233 120.300 -0.186 0.000 2.568 294 Y HA 0.092 4.638 4.550 -0.007 0.000 0.327 294 Y C -1.525 174.175 175.900 -0.332 0.000 1.163 294 Y CA -0.401 57.619 58.100 -0.133 0.000 1.219 294 Y CB 3.308 41.714 38.460 -0.091 0.000 1.308 294 Y HN -0.407 8.309 8.280 0.149 -0.346 0.503 295 F N -1.766 118.285 119.950 0.169 0.000 2.553 295 F HA 0.447 5.186 4.527 0.061 -0.175 0.335 295 F C -1.286 174.565 175.800 0.085 0.000 1.148 295 F CA -1.263 56.792 58.000 0.093 0.000 0.963 295 F CB 2.842 41.885 39.000 0.071 0.000 1.217 295 F HN 0.126 8.625 8.300 0.331 0.000 0.441 296 L N 4.197 125.535 121.223 0.192 0.000 2.328 296 L HA 0.136 4.565 4.340 0.148 0.000 0.280 296 L C -1.757 175.192 176.870 0.132 0.000 1.111 296 L CA -0.480 54.438 54.840 0.130 0.000 0.909 296 L CB -0.659 41.423 42.059 0.040 0.000 1.277 296 L HN 0.536 8.826 8.230 0.099 0.000 0.433 297 I N 5.042 125.681 120.570 0.114 0.000 2.406 297 I HA 1.037 5.562 4.170 0.068 -0.314 0.290 297 I C -1.109 175.012 176.117 0.007 0.000 0.999 297 I CA -1.687 59.645 61.300 0.053 0.000 1.124 297 I CB 2.540 40.541 38.000 0.003 0.000 1.289 297 I HN 0.241 8.523 8.210 0.119 0.000 0.441 298 V N 3.121 123.031 119.914 -0.007 0.000 2.638 298 V HA 0.698 4.915 4.120 -0.040 -0.121 0.306 298 V C -1.942 174.114 176.094 -0.064 0.000 1.052 298 V CA -1.967 60.318 62.300 -0.026 0.000 0.885 298 V CB 3.014 34.843 31.823 0.009 0.000 0.999 298 V HN 0.798 8.995 8.190 0.012 0.000 0.424 299 I N 6.673 127.186 120.570 -0.095 0.000 2.328 299 I HA 0.803 5.176 4.170 -0.107 -0.267 0.287 299 I C -0.724 175.360 176.117 -0.055 0.000 1.012 299 I CA -1.201 60.033 61.300 -0.109 0.000 1.195 299 I CB 0.392 38.284 38.000 -0.179 0.000 1.350 299 I HN 0.868 9.025 8.210 -0.088 0.000 0.464 300 Q N 6.471 126.249 119.800 -0.036 0.000 2.418 300 Q HA 0.504 4.931 4.340 -0.017 -0.097 0.276 300 Q C -0.978 175.014 176.000 -0.013 0.000 1.081 300 Q CA -1.870 53.922 55.803 -0.018 0.000 0.864 300 Q CB 4.138 32.870 28.738 -0.010 0.000 1.384 300 Q HN 1.075 9.209 8.270 -0.037 0.114 0.467 301 N N 1.028 119.724 118.700 -0.008 0.000 2.472 301 N HA 0.373 5.112 4.740 -0.003 0.000 0.277 301 N C -2.165 173.343 175.510 -0.003 0.000 1.081 301 N CA -1.217 51.831 53.050 -0.004 0.000 0.973 301 N CB 0.574 39.059 38.487 -0.002 0.000 1.105 301 N HN 0.140 8.516 8.380 -0.007 0.000 0.470 302 P HA -0.178 4.577 4.420 -0.000 -0.335 0.247 302 P C -0.870 176.429 177.300 -0.002 0.000 1.141 302 P CA 0.920 64.020 63.100 -0.000 0.000 0.858 302 P CB -0.813 30.888 31.700 0.002 0.000 0.804 303 T N 7.858 122.410 114.554 -0.004 0.000 2.832 303 T HA 0.164 4.511 4.350 -0.005 0.000 0.313 303 T C -0.736 173.960 174.700 -0.007 0.000 1.035 303 T CA -0.467 61.630 62.100 -0.005 0.000 0.950 303 T CB 0.730 69.594 68.868 -0.006 0.000 0.984 303 T HN -0.249 8.366 8.240 -0.004 -0.377 0.486 304 E N 0.000 120.196 120.200 -0.006 0.000 2.725 304 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 304 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 304 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 304 E HN 0.000 8.357 8.360 -0.005 0.000 0.440