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_A 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 4.481 4.480 0.002 0.000 0.227 217 M C 0.000 176.301 176.300 0.001 0.000 1.140 217 M CA 0.000 55.301 55.300 0.002 0.000 0.988 217 M CB 0.000 32.601 32.600 0.002 0.000 1.302 218 K N 2.459 122.860 120.400 0.001 0.000 2.675 218 K HA 0.304 4.624 4.320 0.000 0.000 0.224 218 K C -1.616 174.984 176.600 0.000 0.000 1.003 218 K CA -0.012 56.275 56.287 0.000 0.000 1.034 218 K CB -0.146 32.354 32.500 0.000 0.000 1.218 218 K HN -0.024 8.226 8.250 0.001 0.000 0.507 219 I N -1.486 119.084 120.570 0.000 0.000 2.509 219 I HA 0.284 4.454 4.170 0.000 0.000 0.293 219 I C -0.564 175.552 176.117 -0.001 0.000 1.020 219 I CA -0.157 61.143 61.300 0.000 0.000 1.088 219 I CB 1.677 39.677 38.000 0.001 0.000 1.267 219 I HN -0.103 8.107 8.210 -0.000 0.000 0.430 220 D N 5.542 125.942 120.400 -0.001 0.000 2.457 220 D HA -0.030 4.608 4.640 -0.003 0.000 0.254 220 D C -0.427 175.872 176.300 -0.002 0.000 1.097 220 D CA -0.012 53.986 54.000 -0.002 0.000 0.870 220 D CB 0.733 41.531 40.800 -0.002 0.000 1.253 220 D HN 0.577 8.946 8.370 -0.001 0.000 0.500 221 A N 0.849 123.669 122.820 -0.001 0.000 2.276 221 A HA 0.145 4.464 4.320 -0.000 0.000 0.300 221 A C -0.128 177.457 177.584 0.002 0.000 1.235 221 A CA -0.353 51.684 52.037 0.000 0.000 0.867 221 A CB 0.472 19.472 19.000 0.001 0.000 1.137 221 A HN -0.222 7.928 8.150 -0.000 0.000 0.527 222 I N 2.690 123.262 120.570 0.003 0.000 2.474 222 I HA -0.053 4.120 4.170 0.005 0.000 0.287 222 I C -0.369 175.753 176.117 0.008 0.000 1.048 222 I CA -0.126 61.177 61.300 0.005 0.000 1.383 222 I CB 1.022 39.026 38.000 0.006 0.000 1.412 222 I HN 0.219 8.430 8.210 0.002 0.000 0.531 223 V N 7.798 127.718 119.914 0.009 0.000 2.364 223 V HA 0.083 4.209 4.120 0.009 0.000 0.272 223 V C -0.528 175.575 176.094 0.015 0.000 1.036 223 V CA -0.505 61.801 62.300 0.010 0.000 0.880 223 V CB 0.603 32.431 31.823 0.009 0.000 0.991 223 V HN 0.226 8.422 8.190 0.009 0.000 0.460 224 G N 6.528 115.337 108.800 0.015 0.000 2.496 224 G HA2 0.019 3.975 3.960 0.017 0.000 0.220 224 G HA3 0.019 4.162 3.960 0.026 -0.168 0.220 224 G C -2.243 172.669 174.900 0.019 0.000 3.253 224 G CA -0.386 44.725 45.100 0.020 0.000 0.843 224 G HN 0.012 8.310 8.290 0.012 0.000 0.512 225 R N 0.249 120.757 120.500 0.013 0.000 2.460 225 R HA 0.201 4.549 4.340 0.013 0.000 0.303 225 R C -1.754 174.550 176.300 0.008 0.000 0.968 225 R CA -1.406 54.700 56.100 0.011 0.000 0.889 225 R CB 1.807 32.111 30.300 0.006 0.000 1.123 225 R HN -0.785 7.492 8.270 0.011 0.000 0.455 226 N N 3.423 122.127 118.700 0.007 0.000 2.425 226 N HA 0.775 5.821 4.740 0.001 -0.305 0.268 226 N C -0.704 174.805 175.510 -0.002 0.000 0.991 226 N CA -0.547 52.504 53.050 0.002 0.000 0.931 226 N CB 1.568 40.054 38.487 -0.000 0.000 1.130 226 N HN 0.364 8.749 8.380 0.010 0.000 0.493 227 S N 7.387 123.085 115.700 -0.003 0.000 2.536 227 S HA 0.390 4.857 4.470 -0.004 0.000 0.298 227 S C -2.090 172.506 174.600 -0.006 0.000 1.083 227 S CA -1.011 57.187 58.200 -0.004 0.000 0.995 227 S CB 3.398 66.596 63.200 -0.002 0.000 1.058 227 S HN 0.774 8.975 8.310 -0.003 0.108 0.488 228 A N 2.470 125.286 122.820 -0.007 0.000 2.449 228 A HA 0.770 5.366 4.320 -0.007 -0.281 0.302 228 A C -1.064 176.516 177.584 -0.006 0.000 1.048 228 A CA -1.426 50.606 52.037 -0.008 0.000 0.708 228 A CB 3.587 22.580 19.000 -0.012 0.000 1.274 228 A HN 0.391 8.537 8.150 -0.007 0.000 0.410 229 K N 1.309 121.706 120.400 -0.005 0.000 2.157 229 K HA 0.106 4.424 4.320 -0.003 0.000 0.207 229 K C -0.092 176.506 176.600 -0.003 0.000 1.030 229 K CA 0.866 57.151 56.287 -0.004 0.000 0.965 229 K CB 1.549 34.047 32.500 -0.003 0.000 0.877 229 K HN 0.370 8.617 8.250 -0.005 0.000 0.460 230 D N -2.114 118.285 120.400 -0.003 0.000 2.780 230 D HA 0.222 4.861 4.640 -0.002 0.000 0.242 230 D C -2.035 174.264 176.300 -0.002 0.000 1.135 230 D CA -0.552 53.447 54.000 -0.002 0.000 0.859 230 D CB 2.709 43.509 40.800 -0.001 0.000 1.530 230 D HN 0.218 8.471 8.370 -0.004 0.114 0.493 231 I N 1.604 122.173 120.570 -0.001 0.000 2.569 231 I HA 0.660 5.065 4.170 -0.000 -0.235 0.290 231 I C -1.339 174.780 176.117 0.004 0.000 1.088 231 I CA -1.455 59.845 61.300 -0.000 0.000 1.047 231 I CB 3.564 41.561 38.000 -0.004 0.000 1.237 231 I HN 0.316 8.526 8.210 -0.000 0.000 0.421 232 R N 7.706 128.211 120.500 0.007 0.000 2.451 232 R HA 0.393 4.739 4.340 0.011 0.000 0.307 232 R C -1.891 174.419 176.300 0.016 0.000 0.965 232 R CA -1.212 54.895 56.100 0.011 0.000 0.865 232 R CB 3.182 33.487 30.300 0.009 0.000 1.174 232 R HN 1.025 9.193 8.270 0.007 0.106 0.455 233 T N 5.214 119.781 114.554 0.021 0.000 2.792 233 T HA 0.878 5.453 4.350 0.031 -0.207 0.280 233 T C -0.570 174.147 174.700 0.029 0.000 0.990 233 T CA -1.585 60.534 62.100 0.030 0.000 0.960 233 T CB 1.787 70.680 68.868 0.042 0.000 0.939 233 T HN 0.337 8.589 8.240 0.020 0.000 0.439 234 E N 5.523 125.740 120.200 0.028 0.000 2.314 234 E HA 0.319 4.684 4.350 0.025 0.000 0.272 234 E C -1.245 175.370 176.600 0.026 0.000 0.884 234 E CA -1.120 55.295 56.400 0.024 0.000 0.753 234 E CB 4.407 34.118 29.700 0.018 0.000 1.213 234 E HN 0.556 8.933 8.360 0.029 0.000 0.432 235 E N 4.219 124.434 120.200 0.024 0.000 3.783 235 E HA -0.419 3.943 4.350 0.021 0.000 0.154 235 E C -0.995 175.622 176.600 0.028 0.000 1.748 235 E CA 0.507 56.921 56.400 0.023 0.000 0.854 235 E CB -0.853 28.858 29.700 0.018 0.000 1.075 235 E HN 0.654 9.028 8.360 0.023 0.000 0.360 236 R N -3.273 117.246 120.500 0.031 0.000 3.863 236 R HA -0.478 3.885 4.340 0.037 0.000 0.313 236 R C -1.446 174.885 176.300 0.051 0.000 1.202 236 R CA 1.047 57.169 56.100 0.036 0.000 0.852 236 R CB -1.756 28.561 30.300 0.028 0.000 1.292 236 R HN 0.331 8.619 8.270 0.030 0.000 0.519 237 A N -2.625 120.230 122.820 0.059 0.000 2.310 237 A HA 0.677 5.298 4.320 0.086 -0.250 0.299 237 A C -0.029 177.625 177.584 0.117 0.000 1.147 237 A CA -1.214 50.872 52.037 0.082 0.000 0.818 237 A CB 1.343 20.384 19.000 0.068 0.000 1.096 237 A HN -0.355 7.783 8.150 0.051 0.042 0.495 238 R N 1.165 121.778 120.500 0.188 0.000 2.621 238 R HA 0.368 4.828 4.340 0.200 0.000 0.292 238 R C -2.066 174.459 176.300 0.376 0.000 0.969 238 R CA -1.046 55.227 56.100 0.287 0.000 0.887 238 R CB 3.195 33.696 30.300 0.335 0.000 1.180 238 R HN 0.523 8.913 8.270 0.200 0.000 0.450 239 V N 2.685 122.715 119.914 0.193 0.000 2.588 239 V HA 0.965 5.333 4.120 -0.090 -0.303 0.304 239 V C -1.478 174.484 176.094 -0.220 0.000 1.042 239 V CA -3.069 59.210 62.300 -0.034 0.000 0.877 239 V CB 3.382 35.196 31.823 -0.015 0.000 0.996 239 V HN 0.317 8.611 8.190 0.174 0.000 0.425 240 Q N 9.219 128.673 119.800 -0.576 0.000 2.348 240 Q HA 0.378 4.557 4.340 -0.269 0.000 0.265 240 Q C -2.447 173.390 176.000 -0.271 0.000 0.998 240 Q CA -1.783 53.725 55.803 -0.490 0.000 0.831 240 Q CB 1.770 29.983 28.738 -0.874 0.000 1.251 240 Q HN 0.292 8.128 8.270 -0.723 0.000 0.456 241 L N 9.143 130.279 121.223 -0.145 0.000 2.298 241 L HA 0.774 5.238 4.340 -0.094 -0.181 0.284 241 L C -0.180 176.653 176.870 -0.061 0.000 1.013 241 L CA -0.932 53.855 54.840 -0.088 0.000 0.824 241 L CB 0.948 42.974 42.059 -0.055 0.000 1.221 241 L HN 0.485 8.646 8.230 -0.115 0.000 0.418 242 G N 7.261 116.031 108.800 -0.049 0.000 1.954 242 G HA2 -0.158 3.793 3.960 -0.015 0.000 0.169 242 G HA3 -0.158 3.789 3.960 -0.021 0.000 0.169 242 G C -2.449 172.446 174.900 -0.010 0.000 1.013 242 G CA 0.091 45.177 45.100 -0.024 0.000 1.258 242 G HN 0.924 9.181 8.290 -0.055 0.000 0.442 243 N N 3.013 121.715 118.700 0.003 0.000 2.324 243 N HA 0.529 5.455 4.740 0.040 -0.162 0.285 243 N C -1.423 174.110 175.510 0.039 0.000 1.076 243 N CA -0.446 52.631 53.050 0.045 0.000 0.864 243 N CB 3.115 41.656 38.487 0.089 0.000 1.632 243 N HN -0.042 8.335 8.380 -0.004 0.000 0.478 244 V N 6.794 126.741 119.914 0.055 0.000 2.376 244 V HA 0.237 4.372 4.120 0.024 0.000 0.287 244 V C -1.744 174.417 176.094 0.110 0.000 1.015 244 V CA -1.074 61.248 62.300 0.036 0.000 0.834 244 V CB 2.149 33.955 31.823 -0.029 0.000 1.001 244 V HN 1.204 9.325 8.190 0.067 0.110 0.428 245 V N 8.889 128.849 119.914 0.076 0.000 2.357 245 V HA 0.171 4.415 4.120 0.206 0.000 0.284 245 V C -0.130 175.976 176.094 0.018 0.000 1.018 245 V CA -1.076 61.267 62.300 0.072 0.000 0.841 245 V CB 1.182 32.972 31.823 -0.055 0.000 0.991 245 V HN 0.397 8.606 8.190 0.031 0.000 0.437 246 T N 8.592 123.166 114.554 0.033 0.000 2.899 246 T HA 0.176 4.525 4.350 -0.002 0.000 0.284 246 T C 0.611 175.325 174.700 0.024 0.000 1.004 246 T CA -0.974 61.132 62.100 0.010 0.000 1.043 246 T CB 1.795 70.659 68.868 -0.005 0.000 1.013 246 T HN 0.575 8.755 8.240 0.079 0.108 0.518 247 A N 2.698 125.542 122.820 0.040 0.000 1.933 247 A HA -0.161 4.233 4.320 0.123 0.000 0.218 247 A C 0.822 178.448 177.584 0.071 0.000 1.175 247 A CA 2.675 54.767 52.037 0.093 0.000 0.628 247 A CB -0.025 19.046 19.000 0.118 0.000 0.814 247 A HN 0.262 8.431 8.150 0.031 0.000 0.444 248 A N -2.717 120.128 122.820 0.042 0.000 1.902 248 A HA -0.197 4.139 4.320 0.027 0.000 0.217 248 A C 1.545 179.153 177.584 0.039 0.000 1.181 248 A CA 1.958 54.014 52.037 0.033 0.000 0.623 248 A CB -0.754 18.259 19.000 0.023 0.000 0.818 248 A HN -0.152 7.999 8.150 0.033 0.019 0.443 249 A N -2.730 120.120 122.820 0.050 0.000 1.872 249 A HA -0.113 4.247 4.320 0.066 0.000 0.214 249 A C -0.257 177.350 177.584 0.037 0.000 1.187 249 A CA 1.931 54.009 52.037 0.068 0.000 0.614 249 A CB 0.553 19.634 19.000 0.135 0.000 0.826 249 A HN -0.077 8.103 8.150 0.050 0.000 0.442 250 L N -10.389 110.839 121.223 0.008 0.000 2.672 250 L HA 0.317 4.667 4.340 0.017 0.000 0.256 250 L C -1.400 175.473 176.870 0.005 0.000 0.946 250 L CA 0.048 54.877 54.840 -0.018 0.000 0.889 250 L CB 0.869 42.867 42.059 -0.102 0.000 1.441 250 L HN -0.850 7.388 8.230 0.014 0.000 0.418 251 H N 1.850 120.879 119.070 -0.068 0.000 2.316 251 H HA 0.033 4.557 4.556 -0.052 0.000 0.314 251 H C 0.197 175.483 175.328 -0.070 0.000 1.057 251 H CA 1.480 57.494 56.048 -0.057 0.000 1.402 251 H CB 1.212 30.951 29.762 -0.039 0.000 1.443 251 H HN 0.294 8.637 8.280 0.105 0.000 0.559 252 G N -1.346 107.387 108.800 -0.112 0.000 4.951 252 G HA2 0.145 3.959 3.960 -0.244 0.000 0.282 252 G HA3 0.145 4.024 3.960 -0.135 0.000 0.282 252 G C -1.321 173.524 174.900 -0.093 0.000 1.301 252 G CA -0.675 44.326 45.100 -0.165 0.000 0.975 252 G HN -0.201 8.125 8.290 0.060 0.000 0.589 253 G N 2.403 111.133 108.800 -0.116 0.000 3.110 253 G HA2 -0.255 3.615 3.960 -0.149 0.000 0.238 253 G HA3 -0.255 3.656 3.960 -0.080 0.000 0.238 253 G C -1.021 173.834 174.900 -0.075 0.000 1.647 253 G CA -0.397 44.640 45.100 -0.106 0.000 1.146 253 G HN -0.159 8.044 8.290 -0.146 0.000 0.545 254 I N 1.440 121.985 120.570 -0.041 0.000 7.021 254 I HA -0.359 3.801 4.170 -0.016 0.000 0.126 254 I C -0.868 175.233 176.117 -0.025 0.000 1.833 254 I CA -0.019 61.267 61.300 -0.024 0.000 2.038 254 I CB -2.145 35.847 38.000 -0.013 0.000 3.582 254 I HN 0.179 8.368 8.210 -0.036 0.000 0.169 255 R N 0.699 121.187 120.500 -0.020 0.000 3.777 255 R HA -0.257 4.077 4.340 -0.011 0.000 0.525 255 R C -0.327 175.961 176.300 -0.021 0.000 0.241 255 R CA 0.312 56.403 56.100 -0.014 0.000 1.635 255 R CB -0.272 30.026 30.300 -0.004 0.000 1.033 255 R HN -0.042 8.216 8.270 -0.019 0.000 0.552 256 I N -3.885 116.681 120.570 -0.008 0.000 2.276 256 I HA 0.248 4.406 4.170 -0.020 0.000 0.290 256 I C -0.620 175.509 176.117 0.020 0.000 1.109 256 I CA -0.580 60.720 61.300 -0.001 0.000 1.229 256 I CB -0.581 37.424 38.000 0.009 0.000 1.452 256 I HN 0.126 8.335 8.210 -0.002 0.000 0.497 257 S N 4.542 120.255 115.700 0.020 0.000 2.368 257 S HA -0.257 4.238 4.470 0.041 0.000 0.225 257 S C -0.116 174.543 174.600 0.099 0.000 1.030 257 S CA 2.192 60.425 58.200 0.054 0.000 0.999 257 S CB 0.402 63.635 63.200 0.055 0.000 0.844 257 S HN 0.295 8.596 8.310 -0.014 0.000 0.459 258 D N -2.454 118.037 120.400 0.150 0.000 2.859 258 D HA 0.027 4.730 4.640 0.105 0.000 0.223 258 D C -1.689 174.707 176.300 0.160 0.000 1.218 258 D CA 0.242 54.342 54.000 0.167 0.000 0.850 258 D CB 1.721 42.653 40.800 0.221 0.000 1.656 258 D HN -0.300 8.155 8.370 0.141 0.000 0.484 259 Q N 1.781 121.640 119.800 0.098 0.000 2.163 259 Q HA 0.228 4.628 4.340 0.100 0.000 0.267 259 Q C -0.729 175.300 176.000 0.047 0.000 0.833 259 Q CA -0.886 54.963 55.803 0.076 0.000 1.033 259 Q CB 0.907 29.677 28.738 0.053 0.000 1.318 259 Q HN 0.212 8.528 8.270 0.076 0.000 0.396 260 T N 0.721 115.299 114.554 0.040 0.000 2.916 260 T HA -0.065 4.297 4.350 0.021 0.000 0.303 260 T C -0.124 174.585 174.700 0.015 0.000 1.025 260 T CA 0.730 62.843 62.100 0.021 0.000 1.142 260 T CB 0.653 69.528 68.868 0.012 0.000 0.947 260 T HN 0.278 8.961 8.240 0.048 -0.414 0.544 261 T N 4.439 119.000 114.554 0.012 0.000 2.771 261 T HA 0.010 4.475 4.350 0.010 -0.109 0.291 261 T C -0.712 173.990 174.700 0.003 0.000 0.954 261 T CA -0.436 61.669 62.100 0.008 0.000 1.045 261 T CB 0.789 69.662 68.868 0.008 0.000 0.917 261 T HN -0.113 8.134 8.240 0.011 0.000 0.484 262 N N 7.312 126.013 118.700 0.001 0.000 2.238 262 N HA 0.212 4.951 4.740 -0.002 0.000 0.302 262 N C -2.228 173.281 175.510 -0.002 0.000 1.072 262 N CA -0.429 52.620 53.050 -0.002 0.000 0.792 262 N CB 3.149 41.633 38.487 -0.004 0.000 1.425 262 N HN -0.004 8.377 8.380 0.003 0.000 0.478 263 S N 2.792 118.490 115.700 -0.003 0.000 2.614 263 S HA 0.474 5.129 4.470 -0.004 -0.187 0.288 263 S C -1.713 172.885 174.600 -0.005 0.000 1.137 263 S CA -0.807 57.391 58.200 -0.003 0.000 0.992 263 S CB 2.209 65.407 63.200 -0.002 0.000 1.026 263 S HN 0.204 8.512 8.310 -0.003 0.000 0.486 264 V N 4.796 124.707 119.914 -0.005 0.000 2.823 264 V HA 0.385 4.502 4.120 -0.006 0.000 0.312 264 V C -1.005 175.086 176.094 -0.005 0.000 1.072 264 V CA -2.502 59.795 62.300 -0.006 0.000 0.937 264 V CB 3.464 35.283 31.823 -0.007 0.000 1.013 264 V HN 0.896 8.965 8.190 -0.006 0.117 0.430 265 E N 6.078 126.275 120.200 -0.005 0.000 2.033 265 E HA -0.015 4.333 4.350 -0.004 0.000 0.194 265 E C -0.471 176.127 176.600 -0.004 0.000 0.960 265 E CA 2.089 58.486 56.400 -0.004 0.000 0.842 265 E CB 0.312 30.010 29.700 -0.003 0.000 0.816 265 E HN 0.468 8.825 8.360 -0.005 0.000 0.468 266 T N -0.379 114.173 114.554 -0.004 0.000 2.807 266 T HA 0.786 5.382 4.350 -0.003 -0.248 0.279 266 T C -0.708 173.990 174.700 -0.003 0.000 0.993 266 T CA -1.159 60.939 62.100 -0.003 0.000 0.970 266 T CB 1.188 70.055 68.868 -0.002 0.000 0.950 266 T HN -0.299 7.939 8.240 -0.004 0.000 0.441 267 V N 7.497 127.409 119.914 -0.002 0.000 2.525 267 V HA 0.441 4.560 4.120 -0.002 0.000 0.299 267 V C -2.900 173.195 176.094 0.002 0.000 1.034 267 V CA -1.940 60.359 62.300 -0.002 0.000 0.863 267 V CB 2.619 34.440 31.823 -0.004 0.000 0.999 267 V HN 0.861 9.050 8.190 -0.002 0.000 0.423 268 V N 8.783 128.699 119.914 0.004 0.000 2.531 268 V HA 0.939 5.302 4.120 0.010 -0.237 0.301 268 V C -1.189 174.912 176.094 0.011 0.000 1.034 268 V CA -2.940 59.365 62.300 0.008 0.000 0.865 268 V CB 2.776 34.603 31.823 0.006 0.000 0.995 268 V HN 0.205 8.396 8.190 0.002 0.000 0.424 269 G N 7.450 116.261 108.800 0.018 0.000 2.530 269 G HA2 0.472 4.442 3.960 0.017 0.000 0.316 269 G HA3 0.472 4.451 3.960 0.032 0.000 0.316 269 G C -3.090 171.824 174.900 0.024 0.000 1.298 269 G CA -0.808 44.306 45.100 0.023 0.000 0.948 269 G HN 0.857 9.158 8.290 0.020 0.000 0.486 270 K N 5.842 126.253 120.400 0.019 0.000 2.507 270 K HA 0.426 4.950 4.320 0.021 -0.191 0.252 270 K C -0.711 175.899 176.600 0.016 0.000 0.943 270 K CA -1.391 54.907 56.287 0.017 0.000 0.808 270 K CB 2.752 35.260 32.500 0.012 0.000 1.142 270 K HN -0.056 8.203 8.250 0.016 0.000 0.426 271 G N 6.773 115.584 108.800 0.019 0.000 2.894 271 G HA2 -0.317 3.653 3.960 0.016 0.000 0.263 271 G HA3 -0.317 3.650 3.960 0.012 0.000 0.263 271 G C 0.175 175.087 174.900 0.019 0.000 1.013 271 G CA -0.195 44.915 45.100 0.016 0.000 1.226 271 G HN 0.621 8.924 8.290 0.022 0.000 0.563 272 E N -1.411 118.804 120.200 0.026 0.000 2.722 272 E HA -0.616 3.879 4.350 0.034 -0.125 0.265 272 E C -0.698 175.925 176.600 0.038 0.000 1.081 272 E CA 1.025 57.443 56.400 0.030 0.000 0.781 272 E CB -0.874 28.838 29.700 0.020 0.000 1.372 272 E HN 0.839 9.098 8.360 0.027 0.116 0.423 273 S N -1.607 114.121 115.700 0.046 0.000 2.601 273 S HA 0.080 4.571 4.470 0.035 0.000 0.271 273 S C -0.651 174.012 174.600 0.104 0.000 1.305 273 S CA 0.865 59.097 58.200 0.054 0.000 1.022 273 S CB 1.164 64.391 63.200 0.045 0.000 0.940 273 S HN -0.507 7.809 8.310 0.045 0.021 0.525 274 R N 2.170 122.743 120.500 0.121 0.000 2.387 274 R HA 0.556 5.261 4.340 0.351 -0.154 0.314 274 R C -0.971 175.493 176.300 0.274 0.000 0.958 274 R CA -0.601 55.659 56.100 0.266 0.000 0.846 274 R CB 2.254 32.691 30.300 0.229 0.000 1.147 274 R HN 0.259 8.571 8.270 0.070 0.000 0.447 275 V N 5.723 125.833 119.914 0.327 0.000 2.569 275 V HA 0.266 4.461 4.120 0.124 0.000 0.301 275 V C -2.618 173.459 176.094 -0.027 0.000 1.044 275 V CA -1.622 60.759 62.300 0.135 0.000 0.874 275 V CB 3.479 35.336 31.823 0.056 0.000 1.002 275 V HN 0.800 9.252 8.190 0.436 0.000 0.424 276 L N 9.416 130.634 121.223 -0.009 0.000 2.325 276 L HA 0.546 4.771 4.340 -0.420 -0.137 0.281 276 L C -1.134 175.704 176.870 -0.054 0.000 1.004 276 L CA -1.158 53.589 54.840 -0.156 0.000 0.823 276 L CB 1.991 44.087 42.059 0.062 0.000 1.236 276 L HN 0.213 8.496 8.230 0.089 0.000 0.415 277 I N 6.497 127.009 120.570 -0.097 0.000 2.371 277 I HA 0.228 4.382 4.170 -0.026 0.000 0.282 277 I C -1.658 174.431 176.117 -0.048 0.000 1.031 277 I CA -0.664 60.606 61.300 -0.051 0.000 1.180 277 I CB -0.141 37.828 38.000 -0.051 0.000 1.336 277 I HN 1.034 9.034 8.210 -0.168 0.109 0.467 278 G N 6.081 114.866 108.800 -0.026 0.000 2.291 278 G HA2 -0.138 3.813 3.960 -0.015 0.000 0.249 278 G HA3 -0.138 4.079 3.960 -0.028 -0.273 0.249 278 G C -2.138 172.745 174.900 -0.029 0.000 1.340 278 G CA -0.319 44.768 45.100 -0.023 0.000 1.017 278 G HN -0.072 8.211 8.290 -0.011 0.000 0.470 279 N N 2.825 121.500 118.700 -0.042 0.000 2.372 279 N HA 0.206 4.852 4.740 -0.157 0.000 0.291 279 N C -1.965 173.436 175.510 -0.182 0.000 1.024 279 N CA -0.411 52.550 53.050 -0.148 0.000 0.873 279 N CB 1.996 40.381 38.487 -0.171 0.000 1.206 279 N HN -0.183 8.191 8.380 -0.011 0.000 0.486 280 E N 3.552 123.591 120.200 -0.269 0.000 2.129 280 E HA 0.483 4.924 4.350 -0.146 -0.178 0.268 280 E C -1.295 175.102 176.600 -0.337 0.000 0.900 280 E CA -1.328 54.925 56.400 -0.244 0.000 0.755 280 E CB 1.555 31.077 29.700 -0.296 0.000 1.117 280 E HN 0.414 8.618 8.360 -0.260 0.000 0.410 281 Y N 6.713 126.964 120.300 -0.082 0.000 2.331 281 Y HA 0.125 4.658 4.550 -0.027 0.000 0.338 281 Y C -0.033 175.821 175.900 -0.076 0.000 0.976 281 Y CA -0.896 57.173 58.100 -0.053 0.000 1.137 281 Y CB 1.185 39.625 38.460 -0.035 0.000 1.172 281 Y HN 0.975 9.217 8.280 0.118 0.108 0.478 282 G N 4.603 113.443 108.800 0.067 0.000 2.611 282 G HA2 -0.342 3.643 3.960 0.042 0.000 0.208 282 G HA3 -0.342 3.619 3.960 0.003 0.000 0.208 282 G C -0.160 174.712 174.900 -0.046 0.000 1.201 282 G CA -0.277 44.832 45.100 0.015 0.000 0.739 282 G HN 0.641 8.975 8.290 0.073 0.000 0.528 283 G N 1.584 110.277 108.800 -0.177 0.000 2.132 283 G HA2 -0.325 3.266 3.960 -0.615 0.000 0.234 283 G HA3 -0.325 3.611 3.960 -0.040 0.000 0.234 283 G C -0.304 174.373 174.900 -0.372 0.000 0.989 283 G CA 0.189 45.110 45.100 -0.298 0.000 0.676 283 G HN 0.103 8.493 8.290 -0.223 -0.234 0.522 284 K N -2.132 118.091 120.400 -0.295 0.000 2.438 284 K HA 0.492 4.789 4.320 -0.177 -0.084 0.206 284 K C 0.387 176.866 176.600 -0.202 0.000 1.081 284 K CA -1.135 55.033 56.287 -0.197 0.000 1.053 284 K CB 0.636 33.082 32.500 -0.089 0.000 0.908 284 K HN -0.702 7.482 8.250 -0.255 -0.087 0.556 285 G N 0.205 108.846 108.800 -0.266 0.000 2.607 285 G HA2 -0.161 3.750 3.960 -0.082 0.000 0.215 285 G HA3 -0.161 3.777 3.960 -0.131 -0.056 0.215 285 G C 0.144 174.998 174.900 -0.076 0.000 1.275 285 G CA 1.192 46.205 45.100 -0.144 0.000 0.842 285 G HN -0.454 7.950 8.290 -0.383 -0.344 0.555 286 F N 1.843 121.623 119.950 -0.282 0.000 2.234 286 F HA -0.037 4.478 4.527 -0.021 0.000 0.296 286 F C -1.455 174.395 175.800 0.084 0.000 1.089 286 F CA 1.449 59.408 58.000 -0.069 0.000 1.343 286 F CB 1.525 40.543 39.000 0.029 0.000 1.040 286 F HN -0.017 8.554 8.300 -0.225 -0.406 0.498 287 W N -7.452 113.846 121.300 -0.003 0.000 3.207 287 W HA 0.360 4.882 4.660 -0.230 0.000 0.326 287 W C -2.636 173.841 176.519 -0.070 0.000 1.190 287 W CA -2.425 54.863 57.345 -0.094 0.000 1.011 287 W CB 1.509 30.999 29.460 0.051 0.000 1.511 287 W HN -0.972 6.909 8.180 -0.498 0.000 0.606 288 D N -2.161 118.369 120.400 0.217 0.000 2.744 288 D HA 0.221 5.070 4.640 0.093 -0.154 0.304 288 D C -1.086 175.297 176.300 0.139 0.000 1.179 288 D CA -1.806 52.254 54.000 0.101 0.000 1.024 288 D CB 3.275 44.048 40.800 -0.044 0.000 1.453 288 D HN -0.093 8.395 8.370 0.197 0.000 0.529 289 N N -1.508 117.240 118.700 0.081 0.000 2.503 289 N HA 0.065 4.940 4.740 0.225 0.000 0.267 289 N C -0.472 175.025 175.510 -0.021 0.000 1.214 289 N CA 0.544 53.657 53.050 0.104 0.000 0.959 289 N CB 0.678 39.230 38.487 0.107 0.000 1.142 289 N HN 0.050 8.458 8.380 0.047 0.000 0.455 290 H N -0.272 118.860 119.070 0.103 0.000 3.160 290 H HA 0.187 4.812 4.556 0.115 0.000 0.297 290 H C -0.220 175.198 175.328 0.150 0.000 1.605 290 H CA -0.698 55.420 56.048 0.118 0.000 1.418 290 H CB 1.547 31.374 29.762 0.109 0.000 1.846 290 H HN 0.066 8.502 8.280 0.260 0.000 0.754 291 H N 1.093 120.305 119.070 0.238 0.000 2.718 291 H HA 0.261 4.891 4.556 0.123 0.000 0.295 291 H C -1.102 174.329 175.328 0.171 0.000 1.051 291 H CA -0.473 55.665 56.048 0.149 0.000 1.260 291 H CB -0.006 29.812 29.762 0.092 0.000 1.403 291 H HN 0.061 8.623 8.280 0.469 0.000 0.488 292 H N 5.351 124.533 119.070 0.187 0.000 2.572 292 H HA 0.142 4.819 4.556 0.200 0.000 0.359 292 H C -1.254 174.163 175.328 0.148 0.000 1.134 292 H CA -0.619 55.531 56.048 0.169 0.000 1.187 292 H CB 2.347 32.167 29.762 0.097 0.000 1.597 292 H HN 0.191 8.597 8.280 0.211 0.000 0.524 293 H N 5.873 124.735 119.070 -0.346 0.000 3.015 293 H HA -0.002 4.447 4.556 -0.178 0.000 0.268 293 H C -0.935 174.351 175.328 -0.070 0.000 1.113 293 H CA 0.452 56.360 56.048 -0.234 0.000 1.479 293 H CB -0.375 29.249 29.762 -0.231 0.000 1.493 293 H HN 0.250 8.219 8.280 -0.519 0.000 0.486 294 H N 1.369 120.320 119.070 -0.198 0.000 4.532 294 H HA -0.318 4.182 4.556 -0.093 0.000 0.283 294 H C -1.508 173.944 175.328 0.207 0.000 0.624 294 H CA 0.391 56.407 56.048 -0.053 0.000 0.773 294 H CB -0.060 29.636 29.762 -0.111 0.000 1.072 294 H HN 0.546 8.539 8.280 -0.478 0.000 0.316 295 H N 0.000 119.171 119.070 0.168 0.000 2.539 295 H HA 0.000 4.606 4.556 0.083 0.000 0.296 295 H CA 0.000 56.100 56.048 0.087 0.000 1.023 295 H CB 0.000 29.790 29.762 0.046 0.000 1.292 295 H HN 0.000 8.498 8.280 0.363 0.000 0.496