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 2k05_1_C DATA FIRST_RESID 201 DATA SEQUENCE KPVSLSYRcP cRFFESHVAR ANVKHLKILN TPNcACQIVA RLKNNNRQVc DATA SEQUENCE IDPKLKWIQE YLEKCLNK 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 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 201 K C 0.000 176.597 176.600 -0.004 0.000 0.988 201 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 201 K CB 0.000 32.500 32.500 0.000 0.000 1.064 202 P HA 0.043 4.458 4.420 -0.009 0.000 0.269 202 P C -0.681 176.612 177.300 -0.012 0.000 1.252 202 P CA -0.571 62.523 63.100 -0.008 0.000 0.780 202 P CB 0.040 31.735 31.700 -0.008 0.000 0.829 203 V N 1.571 121.477 119.914 -0.014 0.000 2.493 203 V HA -0.063 4.046 4.120 -0.018 0.000 0.292 203 V C -0.477 175.601 176.094 -0.027 0.000 1.016 203 V CA 1.304 63.592 62.300 -0.020 0.000 1.097 203 V CB -0.254 31.555 31.823 -0.022 0.000 0.947 203 V HN 0.167 8.349 8.190 -0.013 0.000 0.479 204 S N 6.819 122.501 115.700 -0.030 0.000 2.690 204 S HA 0.266 4.716 4.470 -0.032 0.000 0.285 204 S C -0.693 173.871 174.600 -0.058 0.000 1.135 204 S CA -0.499 57.680 58.200 -0.036 0.000 1.020 204 S CB 0.787 63.971 63.200 -0.027 0.000 1.159 204 S HN 0.124 8.418 8.310 -0.027 0.000 0.534 205 L N 2.623 123.806 121.223 -0.068 0.000 2.295 205 L HA 0.270 4.525 4.340 -0.141 0.000 0.281 205 L C -1.111 175.682 176.870 -0.128 0.000 1.018 205 L CA -0.121 54.650 54.840 -0.115 0.000 0.841 205 L CB -0.016 41.980 42.059 -0.106 0.000 1.218 205 L HN 0.227 8.426 8.230 -0.051 0.000 0.424 206 S N 3.122 118.718 115.700 -0.174 0.000 2.543 206 S HA 0.046 4.425 4.470 -0.153 0.000 0.274 206 S C -1.233 173.266 174.600 -0.169 0.000 1.149 206 S CA -0.780 57.339 58.200 -0.135 0.000 0.866 206 S CB 1.342 64.529 63.200 -0.021 0.000 1.111 206 S HN 0.039 8.236 8.310 -0.188 0.000 0.457 207 Y N 1.857 122.152 120.300 -0.008 0.000 2.573 207 Y HA 0.209 4.899 4.550 -0.012 -0.147 0.346 207 Y C 0.255 176.147 175.900 -0.014 0.000 1.198 207 Y CA 0.557 58.650 58.100 -0.012 0.000 1.627 207 Y CB -0.428 38.024 38.460 -0.013 0.000 1.457 207 Y HN 0.319 8.719 8.280 0.200 0.000 0.483 208 R N 3.126 123.667 120.500 0.069 0.000 2.836 208 R HA 0.300 4.670 4.340 0.049 0.000 0.269 208 R C -2.029 174.285 176.300 0.023 0.000 1.010 208 R CA -1.932 54.193 56.100 0.041 0.000 0.930 208 R CB 4.347 34.660 30.300 0.022 0.000 1.218 208 R HN -0.155 8.124 8.270 0.016 0.000 0.473 209 c N -0.392 118.216 118.600 0.014 0.000 2.707 209 c HA 0.351 4.926 4.570 0.010 0.000 0.313 209 c C -0.779 173.319 174.090 0.014 0.000 1.209 209 c CA -2.628 53.707 56.329 0.010 0.000 1.635 209 c CB 1.214 43.726 42.510 0.003 0.000 2.206 209 c HN 0.364 8.601 8.230 0.011 0.000 0.485 210 P HA -0.200 4.237 4.420 0.027 0.000 0.211 210 P C -1.433 175.892 177.300 0.042 0.000 1.179 210 P CA 1.004 64.122 63.100 0.029 0.000 0.910 210 P CB 0.530 32.248 31.700 0.030 0.000 0.785 211 c N -2.082 116.547 118.600 0.049 0.000 2.350 211 c HA 0.204 4.829 4.570 0.092 0.000 0.348 211 c C 0.126 174.240 174.090 0.040 0.000 1.260 211 c CA -0.092 56.281 56.329 0.074 0.000 1.966 211 c CB 0.299 42.868 42.510 0.098 0.000 2.380 211 c HN -0.101 8.155 8.230 0.043 0.000 0.535 212 R N 2.762 123.270 120.500 0.013 0.000 2.237 212 R HA -0.023 4.226 4.340 -0.151 0.000 0.195 212 R C -1.425 174.632 176.300 -0.405 0.000 0.956 212 R CA 0.782 56.754 56.100 -0.214 0.000 1.029 212 R CB 0.974 31.070 30.300 -0.340 0.000 0.972 212 R HN 0.396 8.728 8.270 0.103 0.000 0.493 213 F N -2.069 117.906 119.950 0.043 0.000 2.522 213 F HA 0.092 4.599 4.527 -0.032 0.000 0.324 213 F C -1.034 174.798 175.800 0.053 0.000 1.077 213 F CA -1.812 56.181 58.000 -0.013 0.000 0.944 213 F CB 2.575 41.529 39.000 -0.077 0.000 1.175 213 F HN -0.703 7.734 8.300 0.228 0.000 0.468 214 F N -1.325 118.735 119.950 0.183 0.000 2.538 214 F HA 0.393 5.115 4.527 0.096 -0.138 0.325 214 F C -0.860 175.009 175.800 0.115 0.000 1.066 214 F CA -2.599 55.466 58.000 0.108 0.000 0.946 214 F CB 2.638 41.667 39.000 0.047 0.000 1.199 214 F HN -0.168 7.952 8.300 -0.300 0.000 0.473 215 E N 0.775 121.151 120.200 0.294 0.000 2.283 215 E HA 0.237 4.660 4.350 0.122 0.000 0.271 215 E C -1.348 175.468 176.600 0.360 0.000 1.031 215 E CA -1.928 54.606 56.400 0.223 0.000 0.868 215 E CB 2.306 32.116 29.700 0.184 0.000 1.094 215 E HN 0.871 9.292 8.360 0.313 0.127 0.401 216 S N 2.380 118.272 115.700 0.319 0.000 3.226 216 S HA 0.088 4.769 4.470 0.352 0.000 0.195 216 S C -0.203 174.601 174.600 0.342 0.000 0.793 216 S CA 1.369 59.793 58.200 0.372 0.000 0.816 216 S CB 0.925 64.398 63.200 0.456 0.000 0.847 216 S HN 0.260 8.715 8.310 0.242 0.000 0.630 217 H N 2.093 121.279 119.070 0.193 0.000 2.799 217 H HA 0.079 4.789 4.556 0.256 0.000 0.225 217 H C -0.872 174.538 175.328 0.137 0.000 1.904 217 H CA -0.561 55.596 56.048 0.180 0.000 1.344 217 H CB -1.158 28.675 29.762 0.119 0.000 1.744 217 H HN 0.056 8.611 8.280 0.457 0.000 0.542 218 V N 2.038 122.101 119.914 0.249 0.000 2.997 218 V HA 0.052 4.218 4.120 0.078 0.000 0.311 218 V C -1.291 174.737 176.094 -0.109 0.000 1.066 218 V CA -1.831 60.533 62.300 0.108 0.000 1.039 218 V CB 2.014 33.935 31.823 0.163 0.000 1.081 218 V HN -0.224 8.106 8.190 0.362 0.077 0.467 219 A N 5.406 128.104 122.820 -0.203 0.000 2.269 219 A HA 0.327 4.436 4.320 -0.352 0.000 0.302 219 A C 0.419 177.637 177.584 -0.610 0.000 1.266 219 A CA -0.567 51.268 52.037 -0.337 0.000 0.894 219 A CB 0.493 19.381 19.000 -0.185 0.000 1.147 219 A HN 0.270 8.342 8.150 -0.130 0.000 0.537 220 R N 6.358 126.278 120.500 -0.966 0.000 2.152 220 R HA -0.251 3.049 4.340 -1.733 0.000 0.232 220 R C 0.337 176.356 176.300 -0.468 0.000 1.117 220 R CA 2.489 57.902 56.100 -1.145 0.000 0.981 220 R CB -0.431 29.255 30.300 -1.022 0.000 0.870 220 R HN 0.892 8.629 8.270 -0.888 0.000 0.451 221 A N -3.588 119.048 122.820 -0.307 0.000 2.169 221 A HA -0.056 4.192 4.320 -0.119 0.000 0.212 221 A C -0.758 176.744 177.584 -0.136 0.000 1.153 221 A CA 1.435 53.376 52.037 -0.161 0.000 0.756 221 A CB 0.146 19.079 19.000 -0.112 0.000 0.813 221 A HN 0.031 7.956 8.150 -0.330 0.027 0.471 222 N N -3.405 115.188 118.700 -0.179 0.000 2.220 222 N HA 0.094 4.781 4.740 -0.088 0.000 0.195 222 N C -1.028 174.413 175.510 -0.115 0.000 1.123 222 N CA -0.133 52.843 53.050 -0.123 0.000 0.874 222 N CB 1.419 39.839 38.487 -0.112 0.000 0.995 222 N HN -0.307 7.708 8.380 -0.264 0.207 0.498 223 V N -4.485 115.336 119.914 -0.154 0.000 2.743 223 V HA 0.106 4.171 4.120 -0.093 0.000 0.301 223 V C -1.086 174.978 176.094 -0.050 0.000 1.057 223 V CA -1.097 61.139 62.300 -0.107 0.000 1.006 223 V CB 1.197 32.953 31.823 -0.111 0.000 1.024 223 V HN -0.827 7.227 8.190 -0.227 0.000 0.473 224 K N 1.912 122.286 120.400 -0.044 0.000 2.141 224 K HA 0.024 4.370 4.320 0.044 0.000 0.202 224 K C 0.233 176.911 176.600 0.130 0.000 1.045 224 K CA 1.859 58.163 56.287 0.028 0.000 0.971 224 K CB 1.449 33.966 32.500 0.029 0.000 0.795 224 K HN 0.490 8.682 8.250 -0.097 0.000 0.459 225 H N -5.773 113.338 119.070 0.069 0.000 2.960 225 H HA 0.366 5.001 4.556 0.132 0.000 0.323 225 H C -2.595 172.766 175.328 0.055 0.000 1.326 225 H CA -1.541 54.558 56.048 0.086 0.000 1.124 225 H CB 1.901 31.707 29.762 0.074 0.000 1.853 225 H HN -0.799 7.375 8.280 -0.176 0.000 0.536 226 L N -1.935 119.471 121.223 0.304 0.000 2.333 226 L HA 0.326 4.856 4.340 0.113 -0.122 0.269 226 L C -0.753 176.271 176.870 0.256 0.000 1.010 226 L CA -1.003 53.934 54.840 0.163 0.000 0.818 226 L CB 2.962 44.969 42.059 -0.086 0.000 1.306 226 L HN 0.322 8.747 8.230 0.326 0.000 0.430 227 K N 2.961 123.461 120.400 0.165 0.000 2.578 227 K HA 0.354 4.722 4.320 0.080 0.000 0.250 227 K C -2.131 174.498 176.600 0.048 0.000 0.955 227 K CA -0.474 55.879 56.287 0.110 0.000 0.825 227 K CB 3.074 35.663 32.500 0.148 0.000 1.151 227 K HN 0.552 8.780 8.250 0.113 0.089 0.432 228 I N 6.187 126.772 120.570 0.024 0.000 2.354 228 I HA 0.691 5.052 4.170 -0.005 -0.194 0.292 228 I C -0.681 175.438 176.117 0.003 0.000 0.989 228 I CA -1.248 60.053 61.300 0.002 0.000 1.188 228 I CB 1.224 39.219 38.000 -0.009 0.000 1.342 228 I HN 0.212 8.438 8.210 0.026 0.000 0.457 229 L N 7.936 129.159 121.223 -0.000 0.000 2.404 229 L HA 0.326 4.665 4.340 -0.002 0.000 0.272 229 L C -1.714 175.151 176.870 -0.008 0.000 0.980 229 L CA -0.620 54.219 54.840 -0.001 0.000 0.836 229 L CB 2.368 44.430 42.059 0.005 0.000 1.238 229 L HN 0.889 9.117 8.230 -0.004 0.000 0.408 230 N N 5.636 124.329 118.700 -0.011 0.000 2.500 230 N HA 0.215 4.946 4.740 -0.014 0.000 0.236 230 N C -1.078 174.426 175.510 -0.009 0.000 1.022 230 N CA -0.068 52.975 53.050 -0.012 0.000 0.935 230 N CB 0.853 39.331 38.487 -0.015 0.000 1.147 230 N HN 0.367 8.741 8.380 -0.010 0.000 0.512 231 T N 1.801 116.353 114.554 -0.005 0.000 2.902 231 T HA 0.459 4.800 4.350 -0.016 0.000 0.283 231 T C -1.761 172.948 174.700 0.016 0.000 1.009 231 T CA -3.400 58.698 62.100 -0.004 0.000 1.051 231 T CB 0.176 69.044 68.868 -0.000 0.000 0.999 231 T HN -0.038 8.200 8.240 -0.003 0.000 0.474 232 P HA 0.105 4.585 4.420 0.100 0.000 0.268 232 P C -1.596 175.840 177.300 0.226 0.000 1.485 232 P CA 0.773 63.929 63.100 0.092 0.000 1.102 232 P CB -1.247 30.439 31.700 -0.023 0.000 1.501 233 N N 0.418 119.211 118.700 0.154 0.000 2.462 233 N HA -0.144 4.658 4.740 0.103 0.000 0.325 233 N C -1.227 174.306 175.510 0.038 0.000 1.565 233 N CA 1.245 54.362 53.050 0.111 0.000 3.079 233 N CB 0.890 39.446 38.487 0.114 0.000 1.676 233 N HN -0.242 8.198 8.380 0.100 0.000 1.137 234 c N 0.351 118.968 118.600 0.028 0.000 2.561 234 c HA 0.330 4.896 4.570 -0.007 0.000 0.319 234 c C 0.564 174.647 174.090 -0.011 0.000 1.198 234 c CA -0.938 55.391 56.329 -0.000 0.000 1.665 234 c CB 1.860 44.368 42.510 -0.004 0.000 2.258 234 c HN -0.126 8.127 8.230 0.039 0.000 0.493 235 A N 2.077 124.877 122.820 -0.033 0.000 1.841 235 A HA -0.163 4.137 4.320 -0.033 0.000 0.216 235 A C -0.342 177.213 177.584 -0.048 0.000 1.199 235 A CA 2.693 54.703 52.037 -0.046 0.000 0.621 235 A CB 0.214 19.169 19.000 -0.075 0.000 0.835 235 A HN 0.267 8.393 8.150 -0.039 0.000 0.445 236 C N -2.829 116.434 119.300 -0.063 0.000 3.046 236 C HA 0.021 4.456 4.460 -0.042 0.000 0.388 236 C C -2.341 172.608 174.990 -0.068 0.000 1.041 236 C CA 0.096 59.078 59.018 -0.061 0.000 1.241 236 C CB 1.306 29.001 27.740 -0.075 0.000 1.638 236 C HN -0.460 7.724 8.230 -0.077 0.000 0.539 237 Q N 6.354 126.127 119.800 -0.044 0.000 2.325 237 Q HA 0.322 4.638 4.340 -0.041 0.000 0.270 237 Q C -1.771 174.212 176.000 -0.028 0.000 1.020 237 Q CA -1.217 54.568 55.803 -0.030 0.000 0.785 237 Q CB 2.643 31.379 28.738 -0.003 0.000 1.259 237 Q HN 0.061 8.310 8.270 -0.034 0.000 0.452 238 I N 6.936 127.483 120.570 -0.038 0.000 2.433 238 I HA 0.504 4.821 4.170 -0.027 -0.164 0.292 238 I C -1.322 174.797 176.117 0.002 0.000 1.001 238 I CA -1.278 59.997 61.300 -0.040 0.000 1.119 238 I CB 2.672 40.602 38.000 -0.116 0.000 1.289 238 I HN -0.114 8.070 8.210 -0.043 0.000 0.438 239 V N 6.685 126.615 119.914 0.027 0.000 2.448 239 V HA 0.401 4.664 4.120 0.050 -0.113 0.295 239 V C -1.825 174.294 176.094 0.042 0.000 1.025 239 V CA -1.564 60.763 62.300 0.046 0.000 0.859 239 V CB 2.242 34.099 31.823 0.057 0.000 0.988 239 V HN 1.026 9.111 8.190 0.031 0.123 0.431 240 A N 7.095 129.927 122.820 0.020 0.000 2.365 240 A HA 0.952 5.377 4.320 -0.094 -0.161 0.318 240 A C -2.054 175.463 177.584 -0.112 0.000 1.091 240 A CA -2.294 49.718 52.037 -0.042 0.000 0.763 240 A CB 4.078 23.115 19.000 0.062 0.000 1.248 240 A HN 1.302 9.366 8.150 0.040 0.110 0.442 241 R N 1.089 121.419 120.500 -0.284 0.000 2.494 241 R HA 0.440 4.712 4.340 -0.114 0.000 0.305 241 R C -0.383 175.814 176.300 -0.171 0.000 0.959 241 R CA -1.697 54.274 56.100 -0.216 0.000 0.864 241 R CB 2.726 32.884 30.300 -0.237 0.000 1.159 241 R HN -0.166 7.807 8.270 -0.494 0.000 0.446 242 L N 3.482 124.650 121.223 -0.091 0.000 2.473 242 L HA 0.095 4.515 4.340 -0.075 -0.125 0.268 242 L C 0.772 177.610 176.870 -0.054 0.000 1.215 242 L CA 0.436 55.236 54.840 -0.067 0.000 0.823 242 L CB 0.253 42.285 42.059 -0.046 0.000 1.099 242 L HN -0.182 8.006 8.230 -0.069 0.000 0.483 243 K N 0.578 120.952 120.400 -0.043 0.000 2.286 243 K HA -0.326 3.985 4.320 -0.016 0.000 0.256 243 K C 0.446 177.036 176.600 -0.017 0.000 0.999 243 K CA 1.811 58.083 56.287 -0.024 0.000 0.908 243 K CB 0.140 32.625 32.500 -0.024 0.000 0.981 243 K HN 0.114 8.334 8.250 -0.050 0.000 0.500 244 N N -2.427 116.269 118.700 -0.006 0.000 3.921 244 N HA -0.463 4.278 4.740 0.002 0.000 0.220 244 N C -0.282 175.227 175.510 -0.001 0.000 0.235 244 N CA 2.641 55.689 53.050 -0.003 0.000 2.805 244 N CB -0.765 37.719 38.487 -0.006 0.000 1.351 244 N HN 0.517 8.896 8.380 -0.002 0.000 0.341 245 N N 2.265 120.962 118.700 -0.005 0.000 4.036 245 N HA 0.019 4.756 4.740 -0.004 0.000 0.178 245 N C -2.020 173.485 175.510 -0.008 0.000 1.378 245 N CA 0.992 54.040 53.050 -0.004 0.000 0.851 245 N CB 0.775 39.263 38.487 0.001 0.000 1.714 245 N HN -0.010 8.338 8.380 -0.009 0.027 0.771 246 N N 3.147 121.839 118.700 -0.013 0.000 3.439 246 N HA 0.372 5.106 4.740 -0.010 0.000 0.343 246 N C -2.065 173.437 175.510 -0.014 0.000 1.597 246 N CA -1.040 52.002 53.050 -0.013 0.000 0.733 246 N CB 2.097 40.573 38.487 -0.018 0.000 1.973 246 N HN 0.137 8.507 8.380 -0.017 0.000 0.646 247 R N -1.278 119.215 120.500 -0.012 0.000 2.801 247 R HA 0.007 4.344 4.340 -0.005 0.000 0.273 247 R C -0.750 175.543 176.300 -0.011 0.000 1.080 247 R CA 0.112 56.207 56.100 -0.008 0.000 1.197 247 R CB 0.466 30.763 30.300 -0.004 0.000 1.109 247 R HN 0.164 8.427 8.270 -0.012 0.000 0.535 248 Q N -0.139 119.660 119.800 -0.003 0.000 2.333 248 Q HA 0.582 5.002 4.340 -0.019 -0.092 0.267 248 Q C -0.961 175.051 176.000 0.020 0.000 1.012 248 Q CA -1.254 54.547 55.803 -0.003 0.000 0.824 248 Q CB 2.511 31.248 28.738 -0.001 0.000 1.290 248 Q HN 0.130 8.402 8.270 0.003 0.000 0.449 249 V N -3.594 116.339 119.914 0.032 0.000 2.715 249 V HA 0.557 4.715 4.120 0.063 0.000 0.310 249 V C -1.872 174.272 176.094 0.084 0.000 1.054 249 V CA -2.388 59.952 62.300 0.066 0.000 0.928 249 V CB 3.224 35.099 31.823 0.086 0.000 1.007 249 V HN 0.723 8.924 8.190 0.018 0.000 0.437 250 c N 4.429 123.094 118.600 0.108 0.000 2.295 250 c HA 0.556 5.282 4.570 0.084 -0.105 0.331 250 c C -0.154 174.026 174.090 0.151 0.000 1.280 250 c CA -1.568 54.829 56.329 0.113 0.000 1.746 250 c CB -0.549 42.036 42.510 0.124 0.000 2.328 250 c HN 0.755 9.055 8.230 0.116 0.000 0.521 251 I N -1.246 119.382 120.570 0.095 0.000 2.607 251 I HA 0.753 5.202 4.170 0.180 -0.171 0.305 251 I C -0.973 175.121 176.117 -0.038 0.000 0.995 251 I CA -2.892 58.448 61.300 0.067 0.000 1.148 251 I CB 1.836 39.826 38.000 -0.017 0.000 1.323 251 I HN 1.038 9.158 8.210 0.050 0.120 0.461 252 D N 2.574 122.911 120.400 -0.104 0.000 2.390 252 D HA 0.226 4.588 4.640 -0.463 0.000 0.249 252 D C -0.092 175.990 176.300 -0.363 0.000 1.144 252 D CA -1.687 52.067 54.000 -0.410 0.000 0.880 252 D CB 2.052 42.417 40.800 -0.725 0.000 1.182 252 D HN -0.370 8.024 8.370 0.039 0.000 0.451 253 P HA -0.036 4.203 4.420 -0.301 0.000 0.242 253 P C -0.710 176.428 177.300 -0.270 0.000 1.197 253 P CA 0.824 63.757 63.100 -0.277 0.000 0.765 253 P CB -0.073 31.507 31.700 -0.200 0.000 0.936 254 K N -3.865 116.362 120.400 -0.287 0.000 2.387 254 K HA 0.128 4.333 4.320 -0.190 0.000 0.203 254 K C 0.103 176.563 176.600 -0.234 0.000 1.030 254 K CA -1.001 55.150 56.287 -0.226 0.000 1.099 254 K CB 0.237 32.621 32.500 -0.193 0.000 0.863 254 K HN -0.288 7.985 8.250 -0.338 -0.226 0.529 255 L N -0.037 120.989 121.223 -0.328 0.000 2.506 255 L HA -0.232 3.970 4.340 -0.230 0.000 0.281 255 L C 0.983 177.676 176.870 -0.295 0.000 1.228 255 L CA 0.175 54.807 54.840 -0.346 0.000 0.850 255 L CB 0.548 42.253 42.059 -0.591 0.000 1.110 255 L HN -0.652 7.296 8.230 -0.388 0.049 0.496 256 K N 3.055 123.366 120.400 -0.147 0.000 2.063 256 K HA -0.408 3.882 4.320 -0.049 0.000 0.208 256 K C 1.593 178.211 176.600 0.031 0.000 1.048 256 K CA 3.800 60.065 56.287 -0.037 0.000 0.928 256 K CB 0.146 32.661 32.500 0.025 0.000 0.713 256 K HN 0.731 8.903 8.250 -0.131 0.000 0.442 257 W N -4.126 117.157 121.300 -0.029 0.000 2.425 257 W HA -0.136 4.545 4.660 0.035 0.000 0.277 257 W C 1.327 177.885 176.519 0.065 0.000 1.231 257 W CA 1.549 58.906 57.345 0.020 0.000 1.248 257 W CB -0.947 28.521 29.460 0.013 0.000 1.117 257 W HN -0.106 8.161 8.180 0.145 0.000 0.568 258 I N 1.752 122.010 120.570 -0.520 0.000 2.353 258 I HA -0.365 3.579 4.170 -0.377 0.000 0.248 258 I C 2.159 178.199 176.117 -0.129 0.000 1.119 258 I CA 1.805 62.824 61.300 -0.468 0.000 1.417 258 I CB -1.153 36.425 38.000 -0.704 0.000 1.078 258 I HN -0.996 6.618 8.210 -0.785 0.125 0.421 259 Q N -0.188 119.542 119.800 -0.116 0.000 2.061 259 Q HA -0.365 3.941 4.340 -0.057 0.000 0.204 259 Q C 3.056 179.067 176.000 0.019 0.000 0.984 259 Q CA 3.153 58.929 55.803 -0.045 0.000 0.846 259 Q CB -0.767 27.947 28.738 -0.041 0.000 0.902 259 Q HN 0.594 8.566 8.270 -0.176 0.193 0.421 260 E N -0.917 119.322 120.200 0.064 0.000 2.047 260 E HA -0.266 4.117 4.350 0.056 0.000 0.191 260 E C 2.253 178.920 176.600 0.112 0.000 0.987 260 E CA 2.455 58.910 56.400 0.092 0.000 0.799 260 E CB -0.451 29.332 29.700 0.137 0.000 0.752 260 E HN -0.042 8.358 8.360 0.066 0.000 0.449 261 Y N 1.113 121.438 120.300 0.041 0.000 2.097 261 Y HA -0.398 4.203 4.550 0.085 0.000 0.282 261 Y C 2.269 178.176 175.900 0.012 0.000 1.152 261 Y CA 3.911 62.043 58.100 0.054 0.000 1.136 261 Y CB 0.172 38.673 38.460 0.067 0.000 0.975 261 Y HN -0.368 7.888 8.280 0.276 0.189 0.498 262 L N -3.304 118.045 121.223 0.210 0.000 2.005 262 L HA -0.458 3.978 4.340 0.160 0.000 0.207 262 L C 2.333 179.227 176.870 0.039 0.000 1.072 262 L CA 3.022 57.931 54.840 0.114 0.000 0.744 262 L CB -0.429 41.661 42.059 0.052 0.000 0.895 262 L HN 0.428 8.665 8.230 0.189 0.106 0.433 263 E N -1.181 119.033 120.200 0.024 0.000 2.118 263 E HA -0.352 3.999 4.350 0.002 0.000 0.195 263 E C 2.157 178.752 176.600 -0.008 0.000 0.992 263 E CA 3.137 59.540 56.400 0.005 0.000 0.804 263 E CB -0.185 29.518 29.700 0.005 0.000 0.741 263 E HN -0.628 7.751 8.360 0.032 0.000 0.458 264 K N -2.453 117.935 120.400 -0.021 0.000 2.155 264 K HA -0.134 4.167 4.320 -0.031 0.000 0.203 264 K C 1.849 178.410 176.600 -0.065 0.000 1.052 264 K CA 2.721 58.980 56.287 -0.047 0.000 0.948 264 K CB -0.399 32.061 32.500 -0.067 0.000 0.728 264 K HN -0.088 8.145 8.250 -0.010 0.011 0.448 265 C N -1.386 117.867 119.300 -0.078 0.000 2.456 265 C HA -0.027 4.386 4.460 -0.079 0.000 0.279 265 C C 1.370 176.343 174.990 -0.028 0.000 1.427 265 C CA 1.381 60.359 59.018 -0.066 0.000 1.778 265 C CB -1.098 26.604 27.740 -0.064 0.000 1.842 265 C HN -0.272 7.912 8.230 -0.077 0.000 0.531 266 L N 0.635 121.847 121.223 -0.018 0.000 2.116 266 L HA 0.038 4.374 4.340 -0.007 0.000 0.200 266 L C 0.550 177.412 176.870 -0.012 0.000 1.084 266 L CA 2.511 57.346 54.840 -0.010 0.000 0.766 266 L CB 0.220 42.277 42.059 -0.004 0.000 0.930 266 L HN -0.334 7.719 8.230 -0.018 0.166 0.453 267 N N -3.958 114.734 118.700 -0.013 0.000 2.782 267 N HA -0.016 4.718 4.740 -0.011 0.000 0.244 267 N C -0.947 174.555 175.510 -0.013 0.000 1.029 267 N CA -0.025 53.018 53.050 -0.011 0.000 0.999 267 N CB 2.517 40.999 38.487 -0.008 0.000 1.634 267 N HN -0.070 8.302 8.380 -0.014 0.000 0.478 268 K N 0.000 120.392 120.400 -0.014 0.000 0.000 268 K HA 0.000 4.312 4.320 -0.013 0.000 0.000 268 K CA 0.000 56.279 56.287 -0.014 0.000 0.000 268 K CB 0.000 32.489 32.500 -0.019 0.000 0.000 268 K HN 0.000 8.375 8.250 -0.014 -0.133 0.000