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 2kj3_1_C DATA FIRST_RESID 217 DATA SEQUENCE MKIDAIVGRN SAKDIRTEER ARVQLGNVVT AAALHGGIRI SDQTTNSVET DATA SEQUENCE VVGKGESRVL IGNEYGGKGF WDNHHHHHH 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 217 M HA 0.000 4.475 4.480 -0.008 0.000 0.227 217 M C 0.000 176.296 176.300 -0.006 0.000 1.140 217 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 217 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 218 K N 1.068 121.465 120.400 -0.005 0.000 2.546 218 K HA 0.062 4.380 4.320 -0.004 0.000 0.198 218 K C -0.277 176.321 176.600 -0.003 0.000 1.028 218 K CA -0.172 56.112 56.287 -0.004 0.000 1.150 218 K CB -0.288 32.210 32.500 -0.004 0.000 0.876 218 K HN 0.264 8.511 8.250 -0.006 0.000 0.508 219 I N 0.181 120.748 120.570 -0.004 0.000 2.396 219 I HA -0.117 4.051 4.170 -0.002 0.000 0.289 219 I C -0.649 175.467 176.117 -0.002 0.000 1.056 219 I CA -0.518 60.780 61.300 -0.002 0.000 1.365 219 I CB 0.519 38.518 38.000 -0.003 0.000 1.407 219 I HN -0.522 7.590 8.210 -0.005 0.095 0.509 220 D N 9.838 130.238 120.400 -0.001 0.000 2.359 220 D HA -0.128 4.511 4.640 -0.001 0.000 0.250 220 D C -0.398 175.903 176.300 0.000 0.000 1.264 220 D CA 0.311 54.311 54.000 -0.001 0.000 0.911 220 D CB 0.076 40.876 40.800 -0.000 0.000 1.056 220 D HN 0.279 8.648 8.370 -0.001 0.000 0.499 221 A N 3.697 126.517 122.820 0.000 0.000 2.435 221 A HA -0.249 4.071 4.320 0.001 0.000 0.686 221 A C -1.884 175.702 177.584 0.002 0.000 0.138 221 A CA 0.467 52.505 52.037 0.001 0.000 0.024 221 A CB -0.111 18.890 19.000 0.002 0.000 3.974 221 A HN -0.032 8.118 8.150 -0.001 0.000 0.548 222 I N 2.234 122.806 120.570 0.003 0.000 2.331 222 I HA -0.080 4.242 4.170 0.006 -0.149 0.292 222 I C -0.271 175.851 176.117 0.008 0.000 0.998 222 I CA -0.553 60.751 61.300 0.006 0.000 1.267 222 I CB 1.098 39.102 38.000 0.006 0.000 1.386 222 I HN 0.017 8.229 8.210 0.003 0.000 0.476 223 V N 8.292 128.212 119.914 0.010 0.000 2.398 223 V HA 0.217 4.343 4.120 0.010 0.000 0.286 223 V C -1.788 174.316 176.094 0.017 0.000 1.026 223 V CA -1.286 61.020 62.300 0.011 0.000 0.868 223 V CB 2.361 34.189 31.823 0.010 0.000 0.982 223 V HN 0.349 8.546 8.190 0.011 0.000 0.443 224 G N 6.963 115.773 108.800 0.016 0.000 2.273 224 G HA2 -0.054 3.917 3.960 0.018 0.000 0.208 224 G HA3 -0.054 3.993 3.960 0.028 -0.070 0.208 224 G C -2.256 172.655 174.900 0.018 0.000 1.779 224 G CA -0.392 44.721 45.100 0.021 0.000 1.173 224 G HN 0.035 8.332 8.290 0.012 0.000 0.616 225 R N 0.969 121.476 120.500 0.012 0.000 2.711 225 R HA 0.276 4.621 4.340 0.009 0.000 0.284 225 R C -2.034 174.268 176.300 0.003 0.000 0.968 225 R CA -1.543 54.562 56.100 0.007 0.000 0.924 225 R CB 2.273 32.575 30.300 0.004 0.000 1.162 225 R HN -0.660 7.616 8.270 0.010 0.000 0.465 226 N N 1.002 119.701 118.700 -0.002 0.000 2.405 226 N HA 0.757 5.732 4.740 -0.007 -0.240 0.299 226 N C -0.801 174.703 175.510 -0.010 0.000 1.075 226 N CA -0.491 52.554 53.050 -0.008 0.000 0.884 226 N CB 2.235 40.712 38.487 -0.016 0.000 1.194 226 N HN 0.265 8.645 8.380 -0.001 0.000 0.491 227 S N 5.541 121.234 115.700 -0.010 0.000 2.547 227 S HA 0.358 4.820 4.470 -0.012 0.000 0.281 227 S C -2.236 172.356 174.600 -0.012 0.000 1.118 227 S CA -1.020 57.174 58.200 -0.011 0.000 0.947 227 S CB 3.651 66.847 63.200 -0.007 0.000 1.053 227 S HN 0.823 9.027 8.310 -0.010 0.100 0.482 228 A N 3.701 126.512 122.820 -0.014 0.000 2.386 228 A HA 0.547 5.050 4.320 -0.013 -0.190 0.311 228 A C -0.906 176.671 177.584 -0.012 0.000 1.068 228 A CA -1.853 50.175 52.037 -0.015 0.000 0.743 228 A CB 3.159 22.147 19.000 -0.021 0.000 1.258 228 A HN 0.433 8.575 8.150 -0.014 0.000 0.429 229 K N 0.978 121.372 120.400 -0.010 0.000 2.225 229 K HA 0.220 4.536 4.320 -0.007 0.000 0.204 229 K C -0.226 176.369 176.600 -0.007 0.000 1.047 229 K CA 0.430 56.712 56.287 -0.008 0.000 0.970 229 K CB 1.809 34.306 32.500 -0.006 0.000 0.939 229 K HN 0.246 8.490 8.250 -0.010 0.000 0.472 230 D N -1.940 118.455 120.400 -0.007 0.000 2.879 230 D HA 0.212 4.848 4.640 -0.006 0.000 0.236 230 D C -2.056 174.240 176.300 -0.007 0.000 1.171 230 D CA -0.416 53.581 54.000 -0.006 0.000 0.868 230 D CB 2.980 43.778 40.800 -0.004 0.000 1.598 230 D HN 0.244 8.504 8.370 -0.007 0.105 0.497 231 I N 1.744 122.310 120.570 -0.007 0.000 2.569 231 I HA 0.542 4.902 4.170 -0.007 -0.195 0.290 231 I C -1.398 174.717 176.117 -0.003 0.000 1.088 231 I CA -1.343 59.953 61.300 -0.007 0.000 1.047 231 I CB 3.342 41.334 38.000 -0.014 0.000 1.237 231 I HN 0.355 8.561 8.210 -0.007 0.000 0.421 232 R N 8.171 128.671 120.500 0.001 0.000 2.483 232 R HA 0.490 4.832 4.340 0.004 0.000 0.303 232 R C -1.906 174.400 176.300 0.010 0.000 0.987 232 R CA -1.273 54.830 56.100 0.005 0.000 0.881 232 R CB 3.622 33.924 30.300 0.005 0.000 1.177 232 R HN 0.878 9.149 8.270 0.001 0.000 0.451 233 T N 4.652 119.214 114.554 0.013 0.000 2.779 233 T HA 0.371 4.843 4.350 0.024 -0.107 0.280 233 T C -0.650 174.062 174.700 0.021 0.000 0.987 233 T CA -1.141 60.971 62.100 0.021 0.000 0.966 233 T CB 1.207 70.092 68.868 0.028 0.000 0.933 233 T HN 0.375 8.622 8.240 0.010 0.000 0.442 234 E N 5.437 125.650 120.200 0.022 0.000 2.248 234 E HA 0.262 4.622 4.350 0.017 0.000 0.267 234 E C -1.230 175.383 176.600 0.022 0.000 0.877 234 E CA -1.212 55.200 56.400 0.019 0.000 0.759 234 E CB 3.583 33.291 29.700 0.015 0.000 1.182 234 E HN 0.741 9.003 8.360 0.024 0.112 0.418 235 E N 4.718 124.930 120.200 0.020 0.000 4.675 235 E HA -0.415 3.946 4.350 0.018 0.000 0.163 235 E C -1.078 175.537 176.600 0.025 0.000 1.720 235 E CA 0.524 56.936 56.400 0.020 0.000 1.052 235 E CB -0.701 29.009 29.700 0.017 0.000 1.047 235 E HN 0.695 9.066 8.360 0.018 0.000 0.344 236 R N -2.461 118.055 120.500 0.026 0.000 3.758 236 R HA -0.480 3.876 4.340 0.027 0.000 0.299 236 R C -1.373 174.951 176.300 0.040 0.000 1.182 236 R CA 0.871 56.989 56.100 0.029 0.000 0.809 236 R CB -1.881 28.434 30.300 0.025 0.000 1.249 236 R HN 0.336 8.620 8.270 0.023 0.000 0.497 237 A N -2.436 120.412 122.820 0.047 0.000 2.316 237 A HA 0.619 5.213 4.320 0.072 -0.230 0.284 237 A C 0.126 177.766 177.584 0.093 0.000 1.115 237 A CA -1.039 51.038 52.037 0.068 0.000 0.812 237 A CB 1.366 20.401 19.000 0.058 0.000 1.064 237 A HN -0.355 7.784 8.150 0.040 0.034 0.489 238 R N 0.741 121.333 120.500 0.153 0.000 2.534 238 R HA 0.445 4.887 4.340 0.170 0.000 0.301 238 R C -2.078 174.414 176.300 0.318 0.000 0.961 238 R CA -1.224 55.019 56.100 0.238 0.000 0.871 238 R CB 2.784 33.245 30.300 0.269 0.000 1.170 238 R HN 0.727 9.096 8.270 0.165 0.000 0.446 239 V N 2.670 122.685 119.914 0.168 0.000 2.760 239 V HA 0.922 5.243 4.120 -0.126 -0.277 0.309 239 V C -1.596 174.360 176.094 -0.229 0.000 1.077 239 V CA -2.982 59.283 62.300 -0.058 0.000 0.910 239 V CB 3.667 35.467 31.823 -0.040 0.000 1.008 239 V HN 0.331 8.610 8.190 0.147 0.000 0.424 240 Q N 9.384 128.820 119.800 -0.607 0.000 2.348 240 Q HA 0.390 4.566 4.340 -0.273 0.000 0.265 240 Q C -2.559 173.247 176.000 -0.323 0.000 0.998 240 Q CA -1.886 53.613 55.803 -0.507 0.000 0.831 240 Q CB 1.558 29.799 28.738 -0.830 0.000 1.251 240 Q HN 0.495 8.264 8.270 -0.835 0.000 0.456 241 L N 9.552 130.665 121.223 -0.183 0.000 2.298 241 L HA 0.907 5.394 4.340 -0.132 -0.227 0.284 241 L C -0.329 176.482 176.870 -0.097 0.000 1.013 241 L CA -1.062 53.704 54.840 -0.124 0.000 0.824 241 L CB 0.919 42.930 42.059 -0.081 0.000 1.221 241 L HN 0.468 8.609 8.230 -0.147 0.000 0.418 242 G N 6.813 115.559 108.800 -0.090 0.000 2.217 242 G HA2 -0.115 3.818 3.960 -0.044 0.000 0.126 242 G HA3 -0.115 3.811 3.960 -0.057 0.000 0.126 242 G C -3.114 171.749 174.900 -0.062 0.000 1.293 242 G CA 0.031 45.094 45.100 -0.062 0.000 1.219 242 G HN 0.671 8.901 8.290 -0.099 0.000 0.477 243 N N 2.748 121.421 118.700 -0.045 0.000 2.336 243 N HA 0.678 5.588 4.740 -0.056 -0.204 0.290 243 N C -0.977 174.521 175.510 -0.021 0.000 1.058 243 N CA -0.514 52.523 53.050 -0.022 0.000 0.865 243 N CB 2.996 41.509 38.487 0.043 0.000 1.581 243 N HN -0.038 8.319 8.380 -0.039 0.000 0.480 244 V N 7.137 127.026 119.914 -0.042 0.000 2.417 244 V HA 0.298 4.400 4.120 -0.029 0.000 0.291 244 V C -1.609 174.496 176.094 0.019 0.000 1.024 244 V CA -0.835 61.439 62.300 -0.043 0.000 0.861 244 V CB 2.503 34.259 31.823 -0.112 0.000 0.985 244 V HN 1.077 9.220 8.190 -0.079 0.000 0.436 245 V N 7.612 127.536 119.914 0.016 0.000 2.407 245 V HA 0.244 4.545 4.120 0.112 -0.114 0.291 245 V C -0.154 175.913 176.094 -0.045 0.000 1.018 245 V CA -1.004 61.310 62.300 0.025 0.000 0.842 245 V CB 1.810 33.622 31.823 -0.019 0.000 0.996 245 V HN 0.496 8.679 8.190 -0.011 0.000 0.426 246 T N 8.588 123.113 114.554 -0.048 0.000 2.868 246 T HA 0.152 4.456 4.350 -0.077 0.000 0.292 246 T C 0.762 175.376 174.700 -0.143 0.000 1.028 246 T CA -0.524 61.529 62.100 -0.079 0.000 1.059 246 T CB 1.511 70.343 68.868 -0.059 0.000 0.991 246 T HN 0.491 8.727 8.240 -0.007 0.000 0.531 247 A N 3.552 126.272 122.820 -0.168 0.000 1.877 247 A HA -0.242 3.756 4.320 -0.536 0.000 0.216 247 A C 2.206 179.556 177.584 -0.389 0.000 1.186 247 A CA 3.038 54.862 52.037 -0.356 0.000 0.620 247 A CB -0.632 18.287 19.000 -0.134 0.000 0.822 247 A HN 0.423 8.508 8.150 -0.108 0.000 0.443 248 A N -2.513 120.244 122.820 -0.106 0.000 1.978 248 A HA -0.236 4.136 4.320 0.087 0.000 0.220 248 A C 1.349 178.922 177.584 -0.018 0.000 1.170 248 A CA 2.330 54.366 52.037 -0.001 0.000 0.636 248 A CB -0.416 18.596 19.000 0.019 0.000 0.810 248 A HN 0.082 8.186 8.150 -0.076 0.000 0.448 249 A N -2.625 120.160 122.820 -0.058 0.000 1.872 249 A HA -0.069 4.257 4.320 0.010 0.000 0.214 249 A C 0.172 177.707 177.584 -0.081 0.000 1.187 249 A CA 1.493 53.513 52.037 -0.029 0.000 0.614 249 A CB 0.692 19.706 19.000 0.024 0.000 0.826 249 A HN -0.684 7.268 8.150 -0.088 0.145 0.442 250 L N -3.148 117.977 121.223 -0.163 0.000 2.611 250 L HA 0.185 4.465 4.340 -0.100 0.000 0.263 250 L C -1.330 175.424 176.870 -0.193 0.000 0.969 250 L CA -0.326 54.416 54.840 -0.163 0.000 0.894 250 L CB 1.141 43.061 42.059 -0.231 0.000 1.229 250 L HN -0.838 7.257 8.230 -0.225 0.000 0.416 251 H N 3.632 122.671 119.070 -0.051 0.000 2.336 251 H HA 0.118 4.651 4.556 -0.039 0.000 0.307 251 H C 1.375 176.678 175.328 -0.042 0.000 1.056 251 H CA 1.380 57.404 56.048 -0.040 0.000 1.471 251 H CB 0.990 30.736 29.762 -0.028 0.000 1.502 251 H HN 0.239 8.575 8.280 0.093 0.000 0.630 252 G N 1.304 110.173 108.800 0.115 0.000 3.678 252 G HA2 0.174 4.154 3.960 0.033 0.000 0.287 252 G HA3 0.174 4.152 3.960 0.031 0.000 0.287 252 G C -0.105 174.798 174.900 0.005 0.000 1.280 252 G CA -0.426 44.699 45.100 0.040 0.000 1.118 252 G HN -0.014 8.366 8.290 0.149 0.000 0.563 253 G N 1.008 109.798 108.800 -0.017 0.000 3.316 253 G HA2 -0.002 3.936 3.960 -0.036 0.000 0.255 253 G HA3 -0.002 3.911 3.960 -0.078 0.000 0.255 253 G C -0.988 173.885 174.900 -0.045 0.000 0.880 253 G CA -0.675 44.397 45.100 -0.046 0.000 1.956 253 G HN -0.481 7.704 8.290 -0.015 0.097 0.634 254 I N 5.008 125.562 120.570 -0.027 0.000 2.280 254 I HA -0.115 4.039 4.170 -0.027 0.000 0.287 254 I C -2.174 173.930 176.117 -0.023 0.000 1.121 254 I CA -0.384 60.902 61.300 -0.023 0.000 1.798 254 I CB -1.733 36.259 38.000 -0.014 0.000 1.489 254 I HN -0.375 7.761 8.210 -0.019 0.062 0.805 255 R N 4.887 125.369 120.500 -0.031 0.000 5.583 255 R HA 0.072 4.398 4.340 -0.023 0.000 0.288 255 R C -2.325 173.955 176.300 -0.033 0.000 0.790 255 R CA -0.195 55.890 56.100 -0.026 0.000 1.448 255 R CB -0.766 29.524 30.300 -0.017 0.000 1.351 255 R HN -0.171 7.987 8.270 -0.041 0.087 0.666 256 I N -3.256 117.294 120.570 -0.034 0.000 2.576 256 I HA 0.504 4.659 4.170 -0.025 0.000 0.279 256 I C -1.614 174.495 176.117 -0.013 0.000 1.114 256 I CA -0.467 60.813 61.300 -0.033 0.000 1.076 256 I CB 1.656 39.614 38.000 -0.070 0.000 1.212 256 I HN -0.066 8.126 8.210 -0.029 0.000 0.472 257 S N 3.295 118.994 115.700 -0.003 0.000 2.937 257 S HA 0.151 4.623 4.470 0.004 0.000 0.252 257 S C -1.599 173.008 174.600 0.010 0.000 1.022 257 S CA 0.198 58.399 58.200 0.003 0.000 1.079 257 S CB 1.691 64.891 63.200 -0.000 0.000 1.035 257 S HN 0.213 8.521 8.310 -0.003 0.000 0.594 258 D N -2.090 118.319 120.400 0.016 0.000 2.328 258 D HA 0.508 5.355 4.640 0.020 -0.194 0.243 258 D C -0.642 175.678 176.300 0.034 0.000 1.324 258 D CA -1.220 52.793 54.000 0.021 0.000 0.966 258 D CB 0.538 41.347 40.800 0.016 0.000 1.324 258 D HN -0.648 7.731 8.370 0.016 0.000 0.549 259 Q N 2.973 122.798 119.800 0.041 0.000 2.873 259 Q HA 0.412 4.793 4.340 0.068 0.000 0.297 259 Q C -0.106 175.920 176.000 0.043 0.000 1.064 259 Q CA -1.769 54.070 55.803 0.060 0.000 0.816 259 Q CB 3.557 32.351 28.738 0.093 0.000 1.481 259 Q HN 0.513 8.803 8.270 0.034 0.000 0.488 260 T N 3.134 117.714 114.554 0.043 0.000 2.884 260 T HA -0.013 4.351 4.350 0.023 0.000 0.298 260 T C -0.857 173.853 174.700 0.017 0.000 0.998 260 T CA 0.822 62.937 62.100 0.025 0.000 1.124 260 T CB 0.500 69.379 68.868 0.018 0.000 0.931 260 T HN 0.186 8.460 8.240 0.057 0.000 0.531 261 T N 4.884 119.445 114.554 0.012 0.000 2.756 261 T HA 0.200 4.745 4.350 0.008 -0.190 0.290 261 T C -1.334 173.368 174.700 0.004 0.000 0.985 261 T CA -1.044 61.061 62.100 0.008 0.000 0.955 261 T CB 0.658 69.531 68.868 0.008 0.000 0.930 261 T HN 0.050 8.297 8.240 0.012 0.000 0.451 262 N N 8.005 126.705 118.700 0.000 0.000 2.346 262 N HA 0.237 4.977 4.740 -0.001 0.000 0.289 262 N C -2.185 173.323 175.510 -0.004 0.000 1.027 262 N CA -0.188 52.861 53.050 -0.002 0.000 0.864 262 N CB 3.143 41.627 38.487 -0.004 0.000 1.370 262 N HN 0.337 8.717 8.380 -0.001 0.000 0.481 263 S N 3.694 119.392 115.700 -0.004 0.000 2.502 263 S HA 0.715 5.390 4.470 -0.007 -0.210 0.304 263 S C -1.447 173.150 174.600 -0.005 0.000 1.097 263 S CA -0.761 57.436 58.200 -0.005 0.000 1.045 263 S CB 1.986 65.184 63.200 -0.003 0.000 1.019 263 S HN 0.266 8.575 8.310 -0.002 0.000 0.481 264 V N 5.285 125.195 119.914 -0.007 0.000 2.914 264 V HA 0.471 4.588 4.120 -0.005 0.000 0.314 264 V C -1.229 174.862 176.094 -0.006 0.000 1.084 264 V CA -2.607 59.690 62.300 -0.006 0.000 0.963 264 V CB 3.140 34.959 31.823 -0.008 0.000 1.025 264 V HN 0.700 8.778 8.190 -0.008 0.108 0.432 265 E N 5.093 125.290 120.200 -0.005 0.000 2.066 265 E HA 0.061 4.408 4.350 -0.005 0.000 0.207 265 E C -0.359 176.237 176.600 -0.005 0.000 0.937 265 E CA 1.433 57.830 56.400 -0.005 0.000 0.906 265 E CB 0.598 30.296 29.700 -0.004 0.000 0.986 265 E HN 0.228 8.585 8.360 -0.005 0.000 0.490 266 T N 0.173 114.725 114.554 -0.004 0.000 2.794 266 T HA 0.531 5.107 4.350 -0.005 -0.229 0.280 266 T C -0.511 174.187 174.700 -0.003 0.000 0.987 266 T CA -1.384 60.714 62.100 -0.004 0.000 0.993 266 T CB 0.938 69.804 68.868 -0.002 0.000 0.939 266 T HN -0.186 8.052 8.240 -0.003 0.000 0.449 267 V N 6.690 126.602 119.914 -0.003 0.000 2.588 267 V HA 0.468 4.588 4.120 -0.000 0.000 0.304 267 V C -2.575 173.520 176.094 0.002 0.000 1.042 267 V CA -2.270 60.029 62.300 -0.001 0.000 0.877 267 V CB 2.796 34.617 31.823 -0.004 0.000 0.996 267 V HN 0.716 8.904 8.190 -0.004 0.000 0.425 268 V N 6.596 126.513 119.914 0.005 0.000 2.656 268 V HA 0.940 5.301 4.120 0.008 -0.236 0.307 268 V C -0.612 175.490 176.094 0.014 0.000 1.051 268 V CA -2.804 59.501 62.300 0.008 0.000 0.893 268 V CB 3.300 35.127 31.823 0.006 0.000 0.999 268 V HN 0.268 8.461 8.190 0.005 0.000 0.426 269 G N 6.645 115.456 108.800 0.019 0.000 2.470 269 G HA2 0.356 4.331 3.960 0.026 0.000 0.320 269 G HA3 0.356 4.338 3.960 0.037 0.000 0.320 269 G C -2.937 171.978 174.900 0.024 0.000 1.245 269 G CA -0.732 44.384 45.100 0.027 0.000 0.935 269 G HN 0.884 9.185 8.290 0.018 0.000 0.476 270 K N 6.643 127.057 120.400 0.023 0.000 2.545 270 K HA 0.368 4.847 4.320 0.019 -0.147 0.252 270 K C -0.372 176.240 176.600 0.020 0.000 0.948 270 K CA -1.808 54.490 56.287 0.019 0.000 0.827 270 K CB 2.300 34.808 32.500 0.014 0.000 1.128 270 K HN -0.389 7.874 8.250 0.023 0.000 0.429 271 G N 7.583 116.395 108.800 0.021 0.000 2.828 271 G HA2 -0.388 3.629 3.960 0.019 0.000 0.262 271 G HA3 -0.388 3.582 3.960 0.017 0.000 0.262 271 G C -0.118 174.797 174.900 0.025 0.000 1.033 271 G CA 0.240 45.352 45.100 0.020 0.000 1.248 271 G HN 0.276 8.579 8.290 0.022 0.000 0.551 272 E N -1.767 118.450 120.200 0.029 0.000 2.637 272 E HA -0.606 3.880 4.350 0.034 -0.116 0.265 272 E C -0.440 176.184 176.600 0.040 0.000 1.073 272 E CA 0.962 57.382 56.400 0.032 0.000 0.778 272 E CB -0.898 28.819 29.700 0.027 0.000 1.362 272 E HN 0.734 8.994 8.360 0.029 0.117 0.413 273 S N -0.986 114.744 115.700 0.050 0.000 2.584 273 S HA 0.107 4.609 4.470 0.053 0.000 0.273 273 S C -0.604 174.063 174.600 0.111 0.000 1.311 273 S CA 0.555 58.794 58.200 0.065 0.000 1.034 273 S CB 1.077 64.312 63.200 0.059 0.000 0.939 273 S HN -0.337 7.983 8.310 0.047 0.018 0.513 274 R N 2.881 123.465 120.500 0.139 0.000 2.338 274 R HA 0.589 5.323 4.340 0.379 -0.167 0.317 274 R C -0.952 175.552 176.300 0.339 0.000 0.968 274 R CA -0.641 55.635 56.100 0.294 0.000 0.849 274 R CB 1.759 32.183 30.300 0.207 0.000 1.128 274 R HN 0.309 8.638 8.270 0.099 0.000 0.448 275 V N 5.438 125.572 119.914 0.367 0.000 2.623 275 V HA 0.249 4.484 4.120 0.192 0.000 0.304 275 V C -2.680 173.342 176.094 -0.120 0.000 1.054 275 V CA -2.264 60.126 62.300 0.149 0.000 0.882 275 V CB 3.631 35.489 31.823 0.059 0.000 1.002 275 V HN 0.799 9.257 8.190 0.447 0.000 0.424 276 L N 9.371 130.552 121.223 -0.071 0.000 2.325 276 L HA 0.670 4.851 4.340 -0.557 -0.175 0.281 276 L C -1.065 175.750 176.870 -0.091 0.000 1.004 276 L CA -1.230 53.454 54.840 -0.261 0.000 0.823 276 L CB 1.642 43.635 42.059 -0.111 0.000 1.236 276 L HN 0.248 8.551 8.230 0.122 0.000 0.415 277 I N 6.468 126.955 120.570 -0.139 0.000 2.371 277 I HA 0.241 4.386 4.170 -0.042 0.000 0.282 277 I C -1.601 174.465 176.117 -0.086 0.000 1.031 277 I CA -0.656 60.597 61.300 -0.079 0.000 1.180 277 I CB -0.286 37.672 38.000 -0.071 0.000 1.336 277 I HN 1.060 9.029 8.210 -0.217 0.111 0.467 278 G N 5.932 114.693 108.800 -0.065 0.000 2.288 278 G HA2 -0.098 3.830 3.960 -0.053 0.000 0.227 278 G HA3 -0.098 4.100 3.960 -0.085 -0.289 0.227 278 G C -2.019 172.827 174.900 -0.090 0.000 1.339 278 G CA -0.300 44.757 45.100 -0.072 0.000 1.057 278 G HN -0.079 8.186 8.290 -0.042 0.000 0.470 279 N N 3.143 121.767 118.700 -0.127 0.000 2.342 279 N HA 0.233 4.833 4.740 -0.233 0.000 0.293 279 N C -2.045 173.269 175.510 -0.326 0.000 1.026 279 N CA -0.303 52.598 53.050 -0.249 0.000 0.857 279 N CB 3.170 41.490 38.487 -0.279 0.000 1.256 279 N HN -0.001 8.319 8.380 -0.101 0.000 0.484 280 E N 3.955 123.906 120.200 -0.414 0.000 2.129 280 E HA 0.285 4.547 4.350 -0.337 -0.114 0.268 280 E C -1.495 174.828 176.600 -0.462 0.000 0.900 280 E CA -1.359 54.791 56.400 -0.418 0.000 0.755 280 E CB 1.267 30.630 29.700 -0.560 0.000 1.117 280 E HN 0.407 8.542 8.360 -0.375 0.000 0.410 281 Y N 6.886 127.109 120.300 -0.128 0.000 2.331 281 Y HA 0.113 4.633 4.550 -0.050 0.000 0.338 281 Y C 0.045 175.884 175.900 -0.101 0.000 0.976 281 Y CA -0.848 57.202 58.100 -0.085 0.000 1.137 281 Y CB 1.246 39.664 38.460 -0.070 0.000 1.172 281 Y HN 0.921 9.049 8.280 -0.070 0.109 0.478 282 G N 3.237 112.090 108.800 0.087 0.000 2.349 282 G HA2 -0.441 3.554 3.960 0.059 0.000 0.213 282 G HA3 -0.441 3.521 3.960 0.004 0.000 0.213 282 G C -0.049 174.859 174.900 0.014 0.000 1.044 282 G CA -0.215 44.906 45.100 0.035 0.000 0.633 282 G HN 0.467 8.835 8.290 0.129 0.000 0.506 283 G N 0.444 109.194 108.800 -0.082 0.000 2.225 283 G HA2 -0.352 3.425 3.960 -0.306 0.000 0.264 283 G HA3 -0.352 3.731 3.960 0.204 0.000 0.264 283 G C -0.841 174.003 174.900 -0.095 0.000 1.060 283 G CA 0.089 45.158 45.100 -0.052 0.000 0.833 283 G HN -0.219 8.062 8.290 -0.165 -0.090 0.498 284 K N -2.588 117.684 120.400 -0.214 0.000 2.608 284 K HA 0.299 4.631 4.320 0.020 0.000 0.214 284 K C 0.209 176.727 176.600 -0.137 0.000 1.469 284 K CA -0.433 55.804 56.287 -0.083 0.000 1.012 284 K CB 1.685 34.180 32.500 -0.009 0.000 1.211 284 K HN -0.425 7.909 8.250 -0.279 -0.252 0.627 285 G N 0.106 108.765 108.800 -0.236 0.000 2.551 285 G HA2 -0.119 3.786 3.960 -0.092 0.000 0.214 285 G HA3 -0.119 3.749 3.960 -0.154 0.000 0.214 285 G C 0.639 175.476 174.900 -0.105 0.000 1.250 285 G CA 1.514 46.523 45.100 -0.151 0.000 0.825 285 G HN -0.206 8.324 8.290 -0.344 -0.447 0.549 286 F N 3.729 123.470 119.950 -0.347 0.000 2.118 286 F HA -0.060 4.401 4.527 -0.109 0.000 0.293 286 F C 0.598 176.368 175.800 -0.050 0.000 1.102 286 F CA 1.669 59.554 58.000 -0.192 0.000 1.247 286 F CB 1.088 39.978 39.000 -0.183 0.000 1.017 286 F HN 0.048 8.600 8.300 -0.287 -0.424 0.475 287 W N -1.883 119.397 121.300 -0.033 0.000 1.518 287 W HA 0.150 4.577 4.660 -0.387 0.000 0.426 287 W C -1.422 175.042 176.519 -0.093 0.000 0.675 287 W CA -3.343 53.906 57.345 -0.160 0.000 1.936 287 W CB -1.838 27.588 29.460 -0.058 0.000 1.749 287 W HN -0.567 7.269 8.180 -0.572 0.000 0.247 288 D N 3.771 124.168 120.400 -0.005 0.000 2.358 288 D HA -0.195 4.566 4.640 0.202 0.000 0.258 288 D C -0.348 175.942 176.300 -0.015 0.000 1.223 288 D CA 0.401 54.456 54.000 0.090 0.000 0.886 288 D CB 1.465 42.312 40.800 0.079 0.000 1.120 288 D HN -0.335 7.877 8.370 -0.118 0.087 0.482 289 N N 5.007 123.662 118.700 -0.075 0.000 2.263 289 N HA -0.183 4.337 4.740 -0.365 0.000 0.239 289 N C -0.391 174.746 175.510 -0.620 0.000 1.317 289 N CA -0.326 52.472 53.050 -0.420 0.000 0.909 289 N CB 1.113 39.365 38.487 -0.392 0.000 1.171 289 N HN 0.128 8.616 8.380 0.180 0.000 0.492 290 H N -0.645 118.198 119.070 -0.379 0.000 3.330 290 H HA -0.047 4.319 4.556 -0.316 0.000 0.260 290 H C -0.733 174.284 175.328 -0.517 0.000 1.439 290 H CA 1.548 57.352 56.048 -0.406 0.000 1.540 290 H CB -1.651 27.940 29.762 -0.285 0.000 1.698 290 H HN 0.451 8.492 8.280 -0.398 0.000 0.516 291 H N 0.774 119.789 119.070 -0.091 0.000 2.604 291 H HA 0.059 4.574 4.556 -0.068 0.000 0.273 291 H C 0.356 175.586 175.328 -0.163 0.000 0.971 291 H CA 0.956 56.950 56.048 -0.090 0.000 1.249 291 H CB 1.640 31.382 29.762 -0.033 0.000 1.449 291 H HN -0.333 7.889 8.280 -0.066 0.019 0.512 292 H N -0.031 119.047 119.070 0.014 0.000 2.643 292 H HA 0.361 5.032 4.556 0.191 0.000 0.259 292 H C -0.151 175.119 175.328 -0.097 0.000 1.298 292 H CA -0.695 55.349 56.048 -0.007 0.000 1.301 292 H CB -1.098 28.657 29.762 -0.012 0.000 1.422 292 H HN 0.047 8.426 8.280 0.166 0.000 0.521 293 H N 1.992 121.179 119.070 0.195 0.000 2.551 293 H HA -0.006 4.615 4.556 0.107 0.000 0.266 293 H C 0.582 175.963 175.328 0.089 0.000 0.964 293 H CA 1.439 57.558 56.048 0.118 0.000 1.180 293 H CB 0.743 30.556 29.762 0.085 0.000 1.408 293 H HN 0.386 8.817 8.280 0.251 0.000 0.563 294 H N -4.862 114.232 119.070 0.041 0.000 2.547 294 H HA 0.079 4.636 4.556 0.002 0.000 0.266 294 H C -0.198 175.066 175.328 -0.107 0.000 0.988 294 H CA -0.028 55.978 56.048 -0.071 0.000 1.147 294 H CB -0.577 29.088 29.762 -0.161 0.000 1.365 294 H HN 0.180 8.615 8.280 0.349 0.054 0.589 295 H N 0.000 118.995 119.070 -0.124 0.000 2.539 295 H HA 0.000 4.502 4.556 -0.091 0.000 0.296 295 H CA 0.000 55.975 56.048 -0.122 0.000 1.023 295 H CB 0.000 29.633 29.762 -0.215 0.000 1.292 295 H HN 0.000 8.114 8.280 -0.125 0.091 0.496