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 2k5j_1_B DATA FIRST_RESID 201 DATA SEQUENCE MNSLAGIDMG RILLDLSNEV IKQLDDLEVQ RNLPRADLLR EAVDQYLINQ DATA SEQUENCE SQTARTSVPG IWQGCEEDGV EYQRKLREEW 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 M HA 0.000 4.473 4.480 -0.011 0.000 0.227 201 M C 0.000 176.296 176.300 -0.007 0.000 1.140 201 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 201 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 202 N N 2.925 121.621 118.700 -0.007 0.000 2.120 202 N HA -0.096 4.640 4.740 -0.005 0.000 0.188 202 N C -0.400 175.110 175.510 -0.001 0.000 1.024 202 N CA 0.861 53.908 53.050 -0.005 0.000 0.852 202 N CB 0.440 38.924 38.487 -0.005 0.000 1.003 202 N HN 0.371 8.745 8.380 -0.010 0.000 0.424 203 S N -3.210 112.490 115.700 0.000 0.000 2.565 203 S HA 0.071 4.543 4.470 0.003 0.000 0.269 203 S C -2.161 172.441 174.600 0.003 0.000 1.153 203 S CA -0.589 57.613 58.200 0.003 0.000 0.835 203 S CB 2.000 65.204 63.200 0.006 0.000 1.122 203 S HN -0.299 8.010 8.310 -0.001 0.000 0.462 204 L N -2.077 119.148 121.223 0.004 0.000 2.485 204 L HA 0.390 4.733 4.340 0.004 0.000 0.245 204 L C -0.778 176.095 176.870 0.005 0.000 1.137 204 L CA -0.997 53.845 54.840 0.004 0.000 0.954 204 L CB -0.125 41.936 42.059 0.003 0.000 1.560 204 L HN -0.151 8.082 8.230 0.005 0.000 0.403 205 A N -3.860 118.963 122.820 0.005 0.000 3.052 205 A HA -0.326 3.997 4.320 0.005 0.000 0.271 205 A C -0.138 177.449 177.584 0.005 0.000 1.246 205 A CA 0.726 52.766 52.037 0.005 0.000 0.966 205 A CB -0.849 18.154 19.000 0.005 0.000 1.024 205 A HN 0.103 8.255 8.150 0.004 0.000 0.736 206 G N -2.888 105.916 108.800 0.006 0.000 2.634 206 G HA2 -0.040 3.924 3.960 0.007 0.000 0.255 206 G HA3 -0.040 3.924 3.960 0.007 0.000 0.255 206 G C -1.266 173.637 174.900 0.005 0.000 1.205 206 G CA -0.832 44.272 45.100 0.007 0.000 0.884 206 G HN -0.246 7.942 8.290 0.006 0.105 0.549 207 I N -0.137 120.436 120.570 0.005 0.000 2.330 207 I HA 0.028 4.200 4.170 0.003 0.000 0.286 207 I C -0.621 175.498 176.117 0.003 0.000 1.025 207 I CA 0.430 61.732 61.300 0.003 0.000 1.197 207 I CB 0.645 38.646 38.000 0.002 0.000 1.358 207 I HN 0.002 8.216 8.210 0.006 0.000 0.467 208 D N 6.792 127.194 120.400 0.004 0.000 3.422 208 D HA 0.007 4.649 4.640 0.003 0.000 0.277 208 D C -0.949 175.354 176.300 0.005 0.000 1.625 208 D CA 0.319 54.321 54.000 0.004 0.000 0.811 208 D CB 0.547 41.350 40.800 0.006 0.000 1.454 208 D HN 0.242 8.614 8.370 0.004 0.000 0.573 209 M N 0.928 120.531 119.600 0.005 0.000 2.185 209 M HA 0.118 4.602 4.480 0.007 0.000 0.357 209 M C 0.403 176.706 176.300 0.005 0.000 1.260 209 M CA 0.042 55.345 55.300 0.006 0.000 1.124 209 M CB 0.637 33.241 32.600 0.005 0.000 1.600 209 M HN -0.381 7.911 8.290 0.004 0.000 0.467 210 G N 1.671 110.475 108.800 0.007 0.000 2.441 210 G HA2 -0.036 3.927 3.960 0.006 0.000 0.243 210 G HA3 -0.036 3.929 3.960 0.008 0.000 0.243 210 G C -0.892 174.010 174.900 0.005 0.000 1.281 210 G CA -0.560 44.544 45.100 0.006 0.000 0.854 210 G HN 0.117 8.412 8.290 0.008 0.000 0.560 211 R N 2.496 122.998 120.500 0.003 0.000 2.349 211 R HA 0.224 4.565 4.340 0.001 0.000 0.299 211 R C -0.619 175.682 176.300 0.001 0.000 1.027 211 R CA -0.302 55.799 56.100 0.001 0.000 0.958 211 R CB 1.112 31.412 30.300 -0.000 0.000 1.047 211 R HN 0.109 8.381 8.270 0.003 0.000 0.468 212 I N 2.251 122.821 120.570 -0.000 0.000 2.533 212 I HA 0.130 4.299 4.170 -0.001 0.000 0.290 212 I C -0.586 175.528 176.117 -0.005 0.000 1.056 212 I CA -0.527 60.772 61.300 -0.002 0.000 1.057 212 I CB 2.261 40.260 38.000 -0.002 0.000 1.240 212 I HN 0.190 8.400 8.210 -0.001 0.000 0.423 213 L N 5.407 126.627 121.223 -0.006 0.000 2.312 213 L HA 0.251 4.587 4.340 -0.007 0.000 0.281 213 L C -0.763 176.101 176.870 -0.011 0.000 1.070 213 L CA -0.608 54.227 54.840 -0.008 0.000 0.805 213 L CB 0.667 42.722 42.059 -0.007 0.000 1.174 213 L HN 0.118 8.345 8.230 -0.005 0.000 0.434 214 L N 4.151 125.366 121.223 -0.013 0.000 2.333 214 L HA 0.222 4.550 4.340 -0.020 0.000 0.280 214 L C -1.132 175.728 176.870 -0.017 0.000 1.004 214 L CA -0.091 54.738 54.840 -0.018 0.000 0.820 214 L CB 1.874 43.920 42.059 -0.021 0.000 1.247 214 L HN 0.148 8.371 8.230 -0.011 0.000 0.416 215 D N 5.644 126.033 120.400 -0.018 0.000 2.280 215 D HA 0.314 4.946 4.640 -0.014 0.000 0.236 215 D C -1.087 175.201 176.300 -0.019 0.000 1.082 215 D CA -0.031 53.959 54.000 -0.016 0.000 0.834 215 D CB 0.648 41.439 40.800 -0.014 0.000 1.100 215 D HN 0.178 8.535 8.370 -0.021 0.000 0.486 216 L N 2.301 123.514 121.223 -0.016 0.000 2.305 216 L HA 0.356 4.684 4.340 -0.020 0.000 0.261 216 L C -0.023 176.839 176.870 -0.013 0.000 1.100 216 L CA -1.394 53.437 54.840 -0.016 0.000 1.073 216 L CB 1.832 43.882 42.059 -0.016 0.000 1.656 216 L HN 0.137 8.359 8.230 -0.014 0.000 0.536 217 S N 0.905 116.598 115.700 -0.012 0.000 2.532 217 S HA 0.240 4.704 4.470 -0.009 0.000 0.256 217 S C -0.195 174.400 174.600 -0.008 0.000 1.298 217 S CA -1.182 57.013 58.200 -0.009 0.000 1.166 217 S CB -0.450 62.745 63.200 -0.009 0.000 1.022 217 S HN 0.091 8.393 8.310 -0.013 0.000 0.480 218 N N 7.354 126.050 118.700 -0.007 0.000 1.972 218 N HA -0.638 4.099 4.740 -0.006 0.000 0.131 218 N C 0.896 176.403 175.510 -0.006 0.000 0.187 218 N CA 3.246 56.293 53.050 -0.006 0.000 1.494 218 N CB -0.978 37.506 38.487 -0.005 0.000 1.036 218 N HN 0.697 9.072 8.380 -0.007 0.000 0.738 219 E N -1.098 119.099 120.200 -0.005 0.000 2.273 219 E HA -0.321 4.027 4.350 -0.004 0.000 0.198 219 E C 1.881 178.478 176.600 -0.005 0.000 1.002 219 E CA 2.337 58.734 56.400 -0.005 0.000 0.828 219 E CB -0.432 29.265 29.700 -0.004 0.000 0.747 219 E HN 0.386 8.740 8.360 -0.005 0.003 0.491 220 V N 0.246 120.156 119.914 -0.007 0.000 2.379 220 V HA -0.431 3.685 4.120 -0.007 0.000 0.245 220 V C 1.280 177.370 176.094 -0.007 0.000 1.044 220 V CA 3.936 66.231 62.300 -0.008 0.000 1.036 220 V CB -0.023 31.793 31.823 -0.010 0.000 0.664 220 V HN 0.604 8.566 8.190 -0.007 0.224 0.453 221 I N -0.460 120.106 120.570 -0.007 0.000 2.315 221 I HA -0.612 3.554 4.170 -0.006 0.000 0.251 221 I C 1.789 177.903 176.117 -0.004 0.000 1.125 221 I CA 3.976 65.272 61.300 -0.006 0.000 1.392 221 I CB -0.606 37.390 38.000 -0.006 0.000 1.065 221 I HN -0.013 8.096 8.210 -0.007 0.097 0.424 222 K N -0.426 119.971 120.400 -0.004 0.000 2.025 222 K HA -0.389 3.929 4.320 -0.003 0.000 0.207 222 K C 2.067 178.665 176.600 -0.003 0.000 1.049 222 K CA 3.448 59.733 56.287 -0.003 0.000 0.933 222 K CB -0.333 32.166 32.500 -0.003 0.000 0.714 222 K HN -0.670 7.474 8.250 -0.004 0.103 0.438 223 Q N -0.619 119.180 119.800 -0.003 0.000 2.061 223 Q HA -0.353 3.986 4.340 -0.002 0.000 0.204 223 Q C 2.850 178.849 176.000 -0.002 0.000 0.984 223 Q CA 3.144 58.945 55.803 -0.003 0.000 0.846 223 Q CB -0.006 28.730 28.738 -0.003 0.000 0.902 223 Q HN -0.615 7.574 8.270 -0.004 0.079 0.421 224 L N -1.444 119.777 121.223 -0.003 0.000 2.083 224 L HA -0.432 3.906 4.340 -0.002 0.000 0.209 224 L C 1.847 178.716 176.870 -0.002 0.000 1.083 224 L CA 3.003 57.842 54.840 -0.003 0.000 0.752 224 L CB -0.334 41.722 42.059 -0.004 0.000 0.899 224 L HN 0.239 8.466 8.230 -0.004 0.000 0.433 225 D N 0.155 120.554 120.400 -0.002 0.000 2.123 225 D HA -0.332 4.307 4.640 -0.001 0.000 0.196 225 D C 2.046 178.345 176.300 -0.000 0.000 0.992 225 D CA 3.501 57.501 54.000 -0.001 0.000 0.833 225 D CB -0.227 40.572 40.800 -0.001 0.000 0.954 225 D HN -0.425 7.840 8.370 -0.002 0.104 0.455 226 D N -0.286 120.113 120.400 -0.000 0.000 2.117 226 D HA -0.219 4.421 4.640 0.000 0.000 0.197 226 D C 2.484 178.784 176.300 0.001 0.000 0.987 226 D CA 3.082 57.082 54.000 0.000 0.000 0.829 226 D CB -0.048 40.753 40.800 0.000 0.000 0.961 226 D HN -0.410 7.879 8.370 -0.001 0.080 0.460 227 L N -1.147 120.076 121.223 0.001 0.000 2.109 227 L HA -0.260 4.082 4.340 0.002 0.000 0.207 227 L C 2.156 179.027 176.870 0.002 0.000 1.086 227 L CA 3.522 58.363 54.840 0.002 0.000 0.760 227 L CB 0.133 42.194 42.059 0.002 0.000 0.910 227 L HN -0.605 7.546 8.230 0.000 0.080 0.437 228 E N 0.196 120.397 120.200 0.001 0.000 2.072 228 E HA -0.328 4.023 4.350 0.002 0.000 0.191 228 E C 2.482 179.083 176.600 0.001 0.000 0.985 228 E CA 3.302 59.703 56.400 0.001 0.000 0.801 228 E CB 0.235 29.935 29.700 0.001 0.000 0.750 228 E HN 0.292 8.465 8.360 0.001 0.188 0.452 229 V N -0.259 119.655 119.914 0.001 0.000 2.283 229 V HA -0.450 3.670 4.120 0.001 0.000 0.243 229 V C 1.767 177.862 176.094 0.001 0.000 1.039 229 V CA 3.841 66.141 62.300 0.001 0.000 1.016 229 V CB 0.130 31.954 31.823 0.001 0.000 0.650 229 V HN 0.388 8.461 8.190 0.001 0.118 0.449 230 Q N -2.160 117.641 119.800 0.002 0.000 2.112 230 Q HA -0.283 4.058 4.340 0.002 0.000 0.206 230 Q C 2.245 178.247 176.000 0.002 0.000 0.987 230 Q CA 2.523 58.327 55.803 0.002 0.000 0.858 230 Q CB -0.036 28.703 28.738 0.002 0.000 0.905 230 Q HN -0.258 7.904 8.270 0.001 0.109 0.420 231 R N -3.951 116.550 120.500 0.003 0.000 2.193 231 R HA -0.080 4.262 4.340 0.003 0.000 0.213 231 R C -0.459 175.843 176.300 0.003 0.000 1.055 231 R CA 0.150 56.252 56.100 0.003 0.000 0.995 231 R CB 0.475 30.777 30.300 0.004 0.000 0.893 231 R HN -0.525 7.744 8.270 0.002 0.003 0.459 232 N N -3.428 115.274 118.700 0.002 0.000 2.699 232 N HA -0.412 4.354 4.740 0.002 -0.025 0.257 232 N C -1.542 173.970 175.510 0.002 0.000 1.077 232 N CA 0.879 53.930 53.050 0.002 0.000 0.702 232 N CB -1.550 36.938 38.487 0.002 0.000 0.886 232 N HN -0.277 7.865 8.380 0.002 0.240 0.549 233 L N -7.077 114.147 121.223 0.002 0.000 2.568 233 L HA 0.588 4.929 4.340 0.003 0.000 0.257 233 L C -3.133 173.738 176.870 0.002 0.000 1.024 233 L CA -3.404 51.437 54.840 0.003 0.000 0.854 233 L CB 0.511 42.572 42.059 0.003 0.000 1.460 233 L HN -0.509 7.722 8.230 0.002 0.000 0.409 234 P HA 0.156 4.664 4.420 0.001 -0.087 0.265 234 P C 0.767 178.068 177.300 0.002 0.000 1.193 234 P CA -0.591 62.511 63.100 0.002 0.000 0.765 234 P CB 0.939 32.641 31.700 0.002 0.000 0.823 235 R N 3.955 124.456 120.500 0.001 0.000 2.081 235 R HA -0.410 3.931 4.340 0.001 0.000 0.235 235 R C 1.679 177.980 176.300 0.001 0.000 1.131 235 R CA 3.713 59.813 56.100 0.001 0.000 0.960 235 R CB -1.201 29.098 30.300 -0.001 0.000 0.856 235 R HN 0.175 8.573 8.270 0.001 -0.128 0.436 236 A N -0.400 122.421 122.820 0.001 0.000 1.958 236 A HA -0.294 4.027 4.320 0.001 0.000 0.221 236 A C 1.954 179.541 177.584 0.004 0.000 1.178 236 A CA 3.041 55.079 52.037 0.002 0.000 0.642 236 A CB -1.218 17.784 19.000 0.002 0.000 0.816 236 A HN 0.421 8.571 8.150 0.001 0.000 0.453 237 D N -1.270 119.133 120.400 0.005 0.000 2.117 237 D HA -0.197 4.448 4.640 0.007 0.000 0.198 237 D C 2.220 178.525 176.300 0.008 0.000 0.982 237 D CA 3.160 57.164 54.000 0.007 0.000 0.828 237 D CB -0.483 40.321 40.800 0.006 0.000 0.967 237 D HN -0.570 7.700 8.370 0.004 0.102 0.464 238 L N -0.399 120.828 121.223 0.006 0.000 2.046 238 L HA -0.273 4.255 4.340 0.009 -0.183 0.208 238 L C 2.506 179.381 176.870 0.008 0.000 1.077 238 L CA 2.619 57.463 54.840 0.007 0.000 0.747 238 L CB 0.005 42.067 42.059 0.005 0.000 0.896 238 L HN -0.794 7.343 8.230 0.005 0.096 0.432 239 L N -2.379 118.847 121.223 0.005 0.000 2.027 239 L HA -0.450 3.891 4.340 0.001 0.000 0.206 239 L C 1.860 178.736 176.870 0.010 0.000 1.074 239 L CA 3.107 57.949 54.840 0.003 0.000 0.745 239 L CB -0.760 41.298 42.059 -0.001 0.000 0.898 239 L HN 0.305 8.462 8.230 0.004 0.076 0.433 240 R N -0.499 120.008 120.500 0.011 0.000 2.094 240 R HA -0.504 3.846 4.340 0.017 0.000 0.239 240 R C 1.750 178.064 176.300 0.023 0.000 1.137 240 R CA 3.708 59.818 56.100 0.016 0.000 0.943 240 R CB -0.020 30.288 30.300 0.014 0.000 0.850 240 R HN 0.213 8.488 8.270 0.009 0.000 0.433 241 E N -2.119 118.094 120.200 0.022 0.000 2.150 241 E HA -0.228 4.139 4.350 0.028 0.000 0.193 241 E C 2.128 178.751 176.600 0.038 0.000 0.985 241 E CA 2.759 59.175 56.400 0.027 0.000 0.814 241 E CB -0.512 29.201 29.700 0.021 0.000 0.752 241 E HN -0.353 8.017 8.360 0.017 0.000 0.466 242 A N 0.607 123.447 122.820 0.033 0.000 1.858 242 A HA -0.254 4.094 4.320 0.047 0.000 0.216 242 A C 2.318 179.943 177.584 0.068 0.000 1.190 242 A CA 3.004 55.065 52.037 0.040 0.000 0.617 242 A CB -0.803 18.206 19.000 0.015 0.000 0.827 242 A HN -0.295 7.745 8.150 0.023 0.124 0.443 243 V N -1.154 118.793 119.914 0.055 0.000 2.270 243 V HA -0.632 3.546 4.120 0.096 0.000 0.245 243 V C 1.874 178.042 176.094 0.123 0.000 1.043 243 V CA 4.685 67.036 62.300 0.085 0.000 1.014 243 V CB -0.293 31.559 31.823 0.049 0.000 0.645 243 V HN 0.042 8.253 8.190 0.034 0.000 0.447 244 D N -0.476 119.970 120.400 0.077 0.000 2.116 244 D HA -0.343 4.334 4.640 0.061 0.000 0.193 244 D C 2.749 179.089 176.300 0.066 0.000 0.998 244 D CA 3.678 57.715 54.000 0.062 0.000 0.836 244 D CB -0.643 40.181 40.800 0.040 0.000 0.951 244 D HN -0.038 8.366 8.370 0.057 0.000 0.449 245 Q N -1.010 118.833 119.800 0.073 0.000 2.096 245 Q HA -0.315 4.047 4.340 0.036 0.000 0.204 245 Q C 2.434 178.482 176.000 0.082 0.000 0.982 245 Q CA 3.024 58.866 55.803 0.064 0.000 0.850 245 Q CB -0.099 28.679 28.738 0.067 0.000 0.901 245 Q HN 0.429 8.617 8.270 0.070 0.123 0.422 246 Y N 1.476 121.779 120.300 0.004 0.000 2.181 246 Y HA -0.381 4.171 4.550 0.004 0.000 0.288 246 Y C 2.085 177.988 175.900 0.005 0.000 1.146 246 Y CA 3.603 61.705 58.100 0.004 0.000 1.164 246 Y CB -0.034 38.429 38.460 0.004 0.000 0.982 246 Y HN -0.513 7.816 8.280 0.238 0.094 0.515 247 L N -3.080 118.170 121.223 0.045 0.000 2.046 247 L HA -0.349 3.951 4.340 -0.067 0.000 0.208 247 L C 1.401 178.219 176.870 -0.086 0.000 1.077 247 L CA 2.966 57.789 54.840 -0.029 0.000 0.747 247 L CB -0.023 42.063 42.059 0.044 0.000 0.896 247 L HN -0.158 8.090 8.230 0.159 0.077 0.432 248 I N -4.568 115.971 120.570 -0.052 0.000 2.179 248 I HA -0.403 3.743 4.170 -0.039 0.000 0.242 248 I C 2.152 178.215 176.117 -0.089 0.000 1.088 248 I CA 2.585 63.854 61.300 -0.051 0.000 1.357 248 I CB 0.381 38.368 38.000 -0.023 0.000 1.051 248 I HN -0.107 8.093 8.210 -0.016 0.000 0.409 249 N N -0.530 118.093 118.700 -0.129 0.000 2.166 249 N HA -0.277 4.404 4.740 -0.097 0.000 0.186 249 N C 1.127 176.513 175.510 -0.206 0.000 1.019 249 N CA 2.374 55.333 53.050 -0.152 0.000 0.856 249 N CB 0.092 38.481 38.487 -0.163 0.000 0.993 249 N HN -0.381 7.925 8.380 -0.122 0.000 0.426 250 Q N -3.418 116.191 119.800 -0.319 0.000 2.247 250 Q HA 0.067 4.379 4.340 -0.240 -0.116 0.234 250 Q C -0.378 175.530 176.000 -0.152 0.000 0.899 250 Q CA -0.555 55.074 55.803 -0.290 0.000 0.951 250 Q CB -0.761 27.701 28.738 -0.461 0.000 1.057 250 Q HN -0.225 7.723 8.270 -0.390 0.088 0.444 251 S N -2.618 113.015 115.700 -0.110 0.000 2.558 251 S HA 0.328 4.765 4.470 -0.056 0.000 0.238 251 S C 0.871 175.441 174.600 -0.049 0.000 1.183 251 S CA -0.672 57.489 58.200 -0.064 0.000 1.185 251 S CB 0.761 63.932 63.200 -0.048 0.000 1.003 251 S HN -0.552 7.566 8.310 -0.118 0.121 0.478 252 Q N 0.244 120.013 119.800 -0.052 0.000 2.425 252 Q HA -0.003 4.317 4.340 -0.034 0.000 0.204 252 Q C -0.217 175.765 176.000 -0.029 0.000 0.933 252 Q CA 1.005 56.785 55.803 -0.039 0.000 0.939 252 Q CB -0.510 28.203 28.738 -0.040 0.000 1.044 252 Q HN 0.265 8.496 8.270 -0.064 0.000 0.513 253 T N -6.093 108.443 114.554 -0.029 0.000 3.107 253 T HA 0.006 4.344 4.350 -0.021 0.000 0.249 253 T C 0.037 174.725 174.700 -0.019 0.000 1.096 253 T CA -0.899 61.187 62.100 -0.023 0.000 1.012 253 T CB -0.052 68.802 68.868 -0.023 0.000 0.977 253 T HN -0.513 7.649 8.240 -0.035 0.057 0.527 254 A N 2.603 125.412 122.820 -0.018 0.000 2.899 254 A HA -0.160 4.153 4.320 -0.011 0.000 0.290 254 A C 0.130 177.707 177.584 -0.011 0.000 1.768 254 A CA 0.699 52.728 52.037 -0.013 0.000 1.304 254 A CB -0.692 18.302 19.000 -0.010 0.000 0.990 254 A HN -0.645 7.417 8.150 -0.022 0.075 0.596 255 R N 3.265 123.757 120.500 -0.013 0.000 2.702 255 R HA 0.016 4.349 4.340 -0.012 0.000 0.314 255 R C -0.738 175.554 176.300 -0.013 0.000 1.152 255 R CA -0.507 55.584 56.100 -0.014 0.000 1.097 255 R CB -0.295 29.995 30.300 -0.017 0.000 1.343 255 R HN 0.087 8.338 8.270 -0.015 0.009 0.575 256 T N -0.925 113.624 114.554 -0.008 0.000 4.141 256 T HA -0.190 4.162 4.350 0.004 0.000 0.352 256 T C -0.739 173.951 174.700 -0.016 0.000 0.756 256 T CA 0.549 62.646 62.100 -0.005 0.000 1.958 256 T CB -0.893 67.973 68.868 -0.004 0.000 1.848 256 T HN -0.200 7.941 8.240 -0.006 0.095 0.872 257 S N 0.312 116.000 115.700 -0.020 0.000 2.562 257 S HA -0.098 4.339 4.470 -0.055 0.000 0.281 257 S C -0.651 173.915 174.600 -0.056 0.000 1.333 257 S CA 0.401 58.576 58.200 -0.042 0.000 1.052 257 S CB 0.564 63.743 63.200 -0.035 0.000 0.884 257 S HN -0.099 8.203 8.310 -0.012 0.000 0.506 258 V N 5.772 125.607 119.914 -0.131 0.000 3.767 258 V HA 0.109 4.104 4.120 -0.208 0.000 0.303 258 V C -2.608 173.196 176.094 -0.484 0.000 0.949 258 V CA -2.016 60.131 62.300 -0.255 0.000 1.396 258 V CB 0.821 32.545 31.823 -0.164 0.000 0.768 258 V HN 0.266 8.372 8.190 -0.140 0.000 0.486 259 P HA 0.131 4.341 4.420 -0.350 0.000 0.266 259 P C 0.096 176.860 177.300 -0.894 0.000 1.195 259 P CA -0.312 62.497 63.100 -0.485 0.000 0.768 259 P CB 0.984 32.506 31.700 -0.296 0.000 0.838 260 G N 0.412 108.847 108.800 -0.609 0.000 2.422 260 G HA2 -0.200 3.302 3.960 -0.763 0.000 0.218 260 G HA3 -0.200 3.584 3.960 -0.294 0.000 0.218 260 G C 0.506 175.095 174.900 -0.519 0.000 1.140 260 G CA 0.813 45.562 45.100 -0.585 0.000 0.775 260 G HN 0.119 8.180 8.290 -0.382 0.000 0.545 261 I N -1.953 118.438 120.570 -0.299 0.000 2.830 261 I HA -0.222 3.982 4.170 0.056 0.000 0.263 261 I C -1.082 175.093 176.117 0.096 0.000 1.230 261 I CA -0.135 61.135 61.300 -0.050 0.000 1.480 261 I CB 0.304 38.285 38.000 -0.032 0.000 1.095 261 I HN -0.634 7.391 8.210 -0.285 0.013 0.455 262 W N -1.733 119.566 121.300 -0.002 0.000 5.361 262 W HA -0.306 4.353 4.660 -0.002 0.000 0.385 262 W C -1.661 174.857 176.519 -0.002 0.000 1.458 262 W CA 0.031 57.374 57.345 -0.002 0.000 0.922 262 W CB -2.676 26.782 29.460 -0.003 0.000 2.606 262 W HN -0.685 6.951 8.180 -0.601 0.183 1.450 263 Q N -3.828 116.036 119.800 0.106 0.000 2.915 263 Q HA -0.284 4.077 4.340 0.036 0.000 0.119 263 Q C -1.554 174.495 176.000 0.081 0.000 1.545 263 Q CA 0.693 56.542 55.803 0.077 0.000 0.443 263 Q CB 0.231 29.023 28.738 0.089 0.000 0.637 263 Q HN -0.218 8.058 8.270 0.010 0.000 0.319 264 G N 1.593 110.423 108.800 0.049 0.000 3.941 264 G HA2 0.252 4.241 3.960 0.048 0.000 0.222 264 G HA3 0.252 4.241 3.960 0.048 0.000 0.222 264 G C 0.065 174.982 174.900 0.027 0.000 1.118 264 G CA 0.531 45.657 45.100 0.044 0.000 0.880 264 G HN 0.145 8.453 8.290 0.031 0.000 0.546 265 C N -1.213 118.099 119.300 0.020 0.000 2.425 265 C HA -0.136 4.331 4.460 0.011 0.000 0.277 265 C C -0.260 174.739 174.990 0.015 0.000 1.280 265 C CA 1.191 60.217 59.018 0.013 0.000 1.744 265 C CB 0.490 28.235 27.740 0.008 0.000 1.989 265 C HN -0.106 8.135 8.230 0.020 0.000 0.491 266 E N -0.331 119.881 120.200 0.019 0.000 2.166 266 E HA 0.135 4.495 4.350 0.016 0.000 0.275 266 E C -1.195 175.418 176.600 0.021 0.000 0.941 266 E CA -0.840 55.571 56.400 0.019 0.000 0.784 266 E CB 0.440 30.152 29.700 0.019 0.000 1.115 266 E HN -0.435 7.929 8.360 0.022 0.009 0.399 267 E N 1.972 122.183 120.200 0.019 0.000 7.289 267 E HA -0.323 4.037 4.350 0.017 0.000 0.402 267 E C -0.472 176.138 176.600 0.017 0.000 0.630 267 E CA 0.256 56.666 56.400 0.018 0.000 0.967 267 E CB 0.254 29.965 29.700 0.018 0.000 0.933 267 E HN 0.421 8.791 8.360 0.017 0.000 0.285 268 D N 0.649 121.056 120.400 0.012 0.000 2.310 268 D HA -0.165 4.483 4.640 0.015 0.000 0.212 268 D C 1.118 177.419 176.300 0.003 0.000 0.965 268 D CA 0.725 54.731 54.000 0.009 0.000 0.879 268 D CB 0.197 40.999 40.800 0.004 0.000 0.921 268 D HN 0.265 8.643 8.370 0.012 0.000 0.510 269 G N -0.484 108.315 108.800 -0.002 0.000 2.734 269 G HA2 -0.221 3.735 3.960 -0.007 0.000 0.277 269 G HA3 -0.221 3.736 3.960 -0.006 0.000 0.277 269 G C -1.797 173.081 174.900 -0.037 0.000 1.099 269 G CA -0.057 45.037 45.100 -0.011 0.000 1.218 269 G HN -0.374 7.872 8.290 0.003 0.045 0.554 270 V N -1.506 118.377 119.914 -0.052 0.000 2.709 270 V HA 0.501 4.541 4.120 -0.133 0.000 0.308 270 V C -1.763 174.247 176.094 -0.139 0.000 1.062 270 V CA -0.918 61.311 62.300 -0.119 0.000 0.901 270 V CB 1.463 33.207 31.823 -0.132 0.000 1.003 270 V HN -0.413 7.759 8.190 -0.030 0.000 0.425 271 E N 6.288 126.353 120.200 -0.225 0.000 2.352 271 E HA 0.089 4.398 4.350 -0.067 0.000 0.280 271 E C -1.880 174.553 176.600 -0.278 0.000 0.930 271 E CA -1.082 55.223 56.400 -0.158 0.000 0.765 271 E CB 1.401 31.076 29.700 -0.042 0.000 1.219 271 E HN 0.102 8.305 8.360 -0.260 0.000 0.434 272 Y N 2.214 122.520 120.300 0.011 0.000 2.477 272 Y HA 0.113 4.672 4.550 0.015 0.000 0.349 272 Y C -0.411 175.499 175.900 0.017 0.000 0.977 272 Y CA -0.040 58.068 58.100 0.013 0.000 1.214 272 Y CB 0.416 38.883 38.460 0.012 0.000 1.124 272 Y HN 0.181 8.630 8.280 0.281 0.000 0.521 273 Q N 4.146 124.013 119.800 0.111 0.000 2.423 273 Q HA 0.183 4.585 4.340 0.104 0.000 0.201 273 Q C 0.113 176.167 176.000 0.089 0.000 0.842 273 Q CA -0.644 55.213 55.803 0.090 0.000 0.507 273 Q CB 1.692 30.461 28.738 0.052 0.000 3.343 273 Q HN 0.236 8.542 8.270 0.060 0.000 0.254 274 R N -0.036 120.502 120.500 0.064 0.000 3.505 274 R HA -0.461 3.909 4.340 0.050 0.000 0.347 274 R C 0.602 176.956 176.300 0.089 0.000 0.679 274 R CA 2.264 58.401 56.100 0.062 0.000 0.765 274 R CB -1.048 29.281 30.300 0.048 0.000 0.653 274 R HN 0.323 8.621 8.270 0.048 0.000 0.385 275 K N -0.320 120.138 120.400 0.096 0.000 2.027 275 K HA -0.059 4.330 4.320 0.115 0.000 0.215 275 K C 0.065 176.761 176.600 0.160 0.000 1.027 275 K CA 0.532 56.890 56.287 0.119 0.000 0.967 275 K CB 0.378 32.937 32.500 0.099 0.000 0.867 275 K HN 0.034 8.337 8.250 0.089 0.000 0.449 276 L N -1.996 119.307 121.223 0.134 0.000 5.886 276 L HA -0.360 4.031 4.340 0.084 0.000 0.258 276 L C -1.125 175.832 176.870 0.146 0.000 1.210 276 L CA 0.642 55.549 54.840 0.112 0.000 1.438 276 L CB 0.220 42.334 42.059 0.092 0.000 2.185 276 L HN -0.178 8.123 8.230 0.117 0.000 0.893 277 R N 0.816 121.330 120.500 0.024 0.000 2.584 277 R HA 0.113 4.377 4.340 -0.126 0.000 0.276 277 R C -1.637 174.463 176.300 -0.334 0.000 1.046 277 R CA -0.085 55.911 56.100 -0.173 0.000 0.906 277 R CB 1.384 31.577 30.300 -0.177 0.000 1.215 277 R HN 0.077 8.343 8.270 -0.006 0.000 0.449 278 E N 3.710 123.509 120.200 -0.668 0.000 4.170 278 E HA 0.021 4.162 4.350 -0.348 0.000 0.199 278 E C -1.895 174.261 176.600 -0.740 0.000 1.080 278 E CA -0.335 55.764 56.400 -0.501 0.000 1.446 278 E CB 0.072 29.625 29.700 -0.246 0.000 1.170 278 E HN 0.329 7.947 8.360 -1.236 0.000 0.429 279 E N -1.652 118.001 120.200 -0.911 0.000 8.683 279 E HA -0.247 3.774 4.350 -0.548 0.000 0.467 279 E C -1.485 174.579 176.600 -0.894 0.000 1.143 279 E CA 1.093 57.079 56.400 -0.691 0.000 1.985 279 E CB 0.372 29.883 29.700 -0.314 0.000 1.008 279 E HN -0.152 7.687 8.360 -0.869 0.000 0.308 280 W N 0.000 121.302 121.300 0.003 0.000 2.388 280 W HA 0.000 4.661 4.660 0.002 0.000 0.303 280 W CA 0.000 57.346 57.345 0.002 0.000 1.226 280 W CB 0.000 29.462 29.460 0.002 0.000 1.126 280 W HN 0.000 8.164 8.180 -0.026 0.000 0.535