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 2ytc_1_A DATA FIRST_RESID 227 DATA SEQUENCE GSSGSSGEDK TITTLYVGGL GDTITETDLR NHFYQFGEIR TITVVQRQQC DATA SEQUENCE AFIQFATRQA AEVAAEKSFN KLIVNGRRLN VKWGR 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 227 G HA2 0.000 nan 3.960 nan 0.000 0.244 227 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 227 G C 0.000 174.907 174.900 0.012 0.000 0.946 227 G CA 0.000 45.105 45.100 0.009 0.000 0.502 228 S N 0.815 116.523 115.700 0.013 0.000 2.578 228 S HA 0.430 4.912 4.470 0.020 0.000 0.301 228 S C 1.116 175.728 174.600 0.020 0.000 1.091 228 S CA -0.931 57.280 58.200 0.018 0.000 1.032 228 S CB 1.583 64.794 63.200 0.018 0.000 1.064 228 S HN -0.024 8.292 8.310 0.011 0.000 0.508 229 S N 4.072 119.788 115.700 0.026 0.000 2.355 229 S HA -0.104 4.379 4.470 0.021 0.000 0.222 229 S C 1.033 175.650 174.600 0.027 0.000 1.031 229 S CA 0.521 58.737 58.200 0.026 0.000 0.993 229 S CB 0.340 63.559 63.200 0.031 0.000 0.859 229 S HN 0.275 8.603 8.310 0.029 0.000 0.453 230 G N 2.538 111.358 108.800 0.034 0.000 3.439 230 G HA2 -0.141 3.839 3.960 0.034 0.000 0.684 230 G HA3 -0.141 3.834 3.960 0.025 0.000 0.684 230 G C -1.128 173.798 174.900 0.043 0.000 1.005 230 G CA -0.172 44.949 45.100 0.034 0.000 0.837 230 G HN -0.213 8.100 8.290 0.039 0.000 0.470 231 S N 4.071 119.807 115.700 0.060 0.000 2.599 231 S HA 0.086 4.590 4.470 0.056 0.000 0.287 231 S C -0.880 173.767 174.600 0.078 0.000 1.105 231 S CA -0.940 57.303 58.200 0.073 0.000 0.899 231 S CB 1.569 64.830 63.200 0.102 0.000 1.100 231 S HN -0.215 8.132 8.310 0.063 0.000 0.482 232 S N 2.533 118.275 115.700 0.070 0.000 2.539 232 S HA 0.258 4.766 4.470 0.065 0.000 0.235 232 S C 0.530 175.172 174.600 0.069 0.000 1.326 232 S CA -0.442 57.794 58.200 0.059 0.000 1.183 232 S CB 0.881 64.097 63.200 0.026 0.000 1.073 232 S HN 0.190 8.538 8.310 0.063 0.000 0.480 233 G N 2.907 111.778 108.800 0.118 0.000 2.466 233 G HA2 -0.033 3.994 3.960 0.112 0.000 0.279 233 G HA3 -0.033 4.057 3.960 0.216 0.000 0.279 233 G C -0.834 174.094 174.900 0.046 0.000 1.410 233 G CA -0.235 44.941 45.100 0.126 0.000 1.065 233 G HN 0.152 8.538 8.290 0.161 0.000 0.547 234 E N 0.143 120.366 120.200 0.040 0.000 2.542 234 E HA 0.082 4.416 4.350 -0.026 0.000 0.224 234 E C -1.583 174.969 176.600 -0.079 0.000 1.110 234 E CA -0.453 55.940 56.400 -0.013 0.000 1.350 234 E CB -0.008 29.698 29.700 0.010 0.000 1.302 234 E HN 0.145 8.560 8.360 0.091 0.000 0.435 235 D N -1.325 118.953 120.400 -0.204 0.000 2.460 235 D HA 0.178 4.623 4.640 -0.326 0.000 0.232 235 D C -0.401 175.641 176.300 -0.431 0.000 1.079 235 D CA -1.265 52.457 54.000 -0.464 0.000 0.864 235 D CB 0.451 40.520 40.800 -1.219 0.000 1.048 235 D HN -0.174 8.020 8.370 -0.167 0.076 0.523 236 K N 2.777 123.009 120.400 -0.280 0.000 2.102 236 K HA 0.028 4.225 4.320 -0.204 0.000 0.208 236 K C 0.362 176.831 176.600 -0.219 0.000 1.027 236 K CA 1.986 58.148 56.287 -0.209 0.000 0.958 236 K CB 0.368 32.794 32.500 -0.124 0.000 0.819 236 K HN 0.377 8.493 8.250 -0.223 0.000 0.453 237 T N -4.852 109.598 114.554 -0.173 0.000 3.296 237 T HA 0.078 4.344 4.350 -0.140 0.000 0.285 237 T C -0.940 173.693 174.700 -0.112 0.000 1.014 237 T CA -0.862 61.161 62.100 -0.129 0.000 0.920 237 T CB -0.061 68.766 68.868 -0.069 0.000 1.143 237 T HN -0.179 7.972 8.240 -0.148 0.000 0.522 238 I N 2.707 123.160 120.570 -0.195 0.000 2.416 238 I HA -0.060 4.115 4.170 0.007 0.000 0.288 238 I C -0.012 176.130 176.117 0.040 0.000 1.051 238 I CA 0.354 61.609 61.300 -0.076 0.000 1.375 238 I CB 0.529 38.492 38.000 -0.062 0.000 1.407 238 I HN -0.456 7.492 8.210 -0.323 0.068 0.516 239 T N 3.024 117.701 114.554 0.205 0.000 3.022 239 T HA 0.120 4.703 4.350 0.388 0.000 0.250 239 T C -0.107 174.897 174.700 0.507 0.000 1.060 239 T CA -0.319 61.993 62.100 0.355 0.000 1.013 239 T CB 0.376 69.406 68.868 0.270 0.000 0.982 239 T HN 0.218 8.554 8.240 0.161 0.000 0.508 240 T N 4.470 119.279 114.554 0.425 0.000 2.897 240 T HA 0.136 4.882 4.350 0.329 -0.198 0.294 240 T C -1.242 173.742 174.700 0.472 0.000 1.004 240 T CA 1.508 63.843 62.100 0.391 0.000 1.106 240 T CB 0.928 69.975 68.868 0.299 0.000 0.949 240 T HN -0.644 7.760 8.240 0.345 0.043 0.520 241 L N 4.452 125.853 121.223 0.297 0.000 2.406 241 L HA 0.291 4.740 4.340 0.182 0.000 0.272 241 L C -1.944 174.942 176.870 0.026 0.000 0.980 241 L CA -0.790 54.121 54.840 0.119 0.000 0.831 241 L CB 3.547 45.558 42.059 -0.079 0.000 1.253 241 L HN 0.558 8.819 8.230 0.226 0.104 0.406 242 Y N 6.041 126.261 120.300 -0.135 0.000 2.309 242 Y HA 0.184 4.164 4.550 -0.950 0.000 0.327 242 Y C -2.103 173.584 175.900 -0.355 0.000 1.172 242 Y CA -0.924 56.875 58.100 -0.502 0.000 1.280 242 Y CB 1.814 40.011 38.460 -0.438 0.000 1.234 242 Y HN 1.004 9.327 8.280 0.224 0.091 0.512 243 V N 7.001 126.192 119.914 -1.205 0.000 2.524 243 V HA 0.251 4.198 4.120 -0.492 -0.122 0.297 243 V C -1.411 174.081 176.094 -1.002 0.000 1.035 243 V CA -1.107 60.718 62.300 -0.791 0.000 0.867 243 V CB 2.586 34.220 31.823 -0.314 0.000 1.004 243 V HN 0.070 7.377 8.190 -1.473 0.000 0.426 244 G N 3.777 112.164 108.800 -0.690 0.000 2.667 244 G HA2 0.617 4.439 3.960 -0.428 0.000 0.310 244 G HA3 0.617 4.515 3.960 -0.104 0.000 0.310 244 G C -0.818 173.993 174.900 -0.148 0.000 1.259 244 G CA -1.831 43.059 45.100 -0.350 0.000 1.019 244 G HN 0.229 8.276 8.290 -0.405 0.000 0.496 245 G N -1.129 107.624 108.800 -0.078 0.000 2.246 245 G HA2 -0.430 3.511 3.960 -0.032 0.000 0.273 245 G HA3 -0.430 3.506 3.960 -0.041 0.000 0.273 245 G C -0.057 174.806 174.900 -0.063 0.000 1.055 245 G CA 0.680 45.750 45.100 -0.051 0.000 0.851 245 G HN -0.145 8.110 8.290 -0.058 0.000 0.500 246 L N -0.502 120.675 121.223 -0.077 0.000 2.034 246 L HA -0.193 4.107 4.340 -0.067 0.000 0.203 246 L C 0.879 177.725 176.870 -0.041 0.000 1.074 246 L CA 1.453 56.253 54.840 -0.066 0.000 0.748 246 L CB 0.464 42.478 42.059 -0.075 0.000 0.905 246 L HN -0.302 7.875 8.230 -0.089 0.000 0.439 247 G N -5.350 103.431 108.800 -0.033 0.000 2.880 247 G HA2 -0.411 3.539 3.960 -0.017 0.000 0.686 247 G HA3 -0.411 3.538 3.960 -0.019 0.000 0.686 247 G C -0.322 174.568 174.900 -0.017 0.000 1.505 247 G CA -0.247 44.841 45.100 -0.021 0.000 1.057 247 G HN -0.526 7.742 8.290 -0.037 0.000 0.599 248 D N 0.973 121.366 120.400 -0.012 0.000 2.191 248 D HA -0.394 4.241 4.640 -0.008 0.000 0.195 248 D C 1.336 177.631 176.300 -0.009 0.000 1.003 248 D CA 2.903 56.898 54.000 -0.009 0.000 0.867 248 D CB -0.254 40.543 40.800 -0.006 0.000 0.926 248 D HN 0.311 8.676 8.370 -0.010 0.000 0.450 249 T N -4.380 110.168 114.554 -0.010 0.000 2.699 249 T HA -0.289 4.057 4.350 -0.007 0.000 0.268 249 T C 0.209 174.903 174.700 -0.011 0.000 1.036 249 T CA 2.027 64.122 62.100 -0.010 0.000 1.147 249 T CB 0.088 68.949 68.868 -0.011 0.000 0.862 249 T HN -0.158 8.054 8.240 -0.011 0.022 0.446 250 I N 2.864 123.425 120.570 -0.015 0.000 2.428 250 I HA -0.037 4.126 4.170 -0.011 0.000 0.296 250 I C -1.066 175.044 176.117 -0.011 0.000 0.985 250 I CA -0.331 60.960 61.300 -0.016 0.000 1.260 250 I CB 1.421 39.404 38.000 -0.028 0.000 1.389 250 I HN -0.099 7.989 8.210 -0.018 0.111 0.484 251 T N 1.981 116.534 114.554 -0.002 0.000 2.807 251 T HA 0.280 4.629 4.350 -0.003 0.000 0.277 251 T C 0.255 174.963 174.700 0.013 0.000 1.006 251 T CA -2.483 59.618 62.100 0.002 0.000 1.006 251 T CB 2.865 71.736 68.868 0.004 0.000 1.274 251 T HN -0.337 8.050 8.240 0.002 -0.147 0.569 252 E N -0.147 120.062 120.200 0.014 0.000 2.015 252 E HA -0.232 4.135 4.350 0.028 0.000 0.191 252 E C 1.945 178.572 176.600 0.045 0.000 0.991 252 E CA 3.864 60.279 56.400 0.025 0.000 0.802 252 E CB -0.157 29.551 29.700 0.013 0.000 0.759 252 E HN 0.473 8.838 8.360 0.008 0.000 0.447 253 T N 1.881 116.453 114.554 0.030 0.000 2.620 253 T HA -0.469 3.899 4.350 0.030 0.000 0.267 253 T C 1.953 176.689 174.700 0.059 0.000 1.044 253 T CA 4.469 66.588 62.100 0.033 0.000 1.161 253 T CB -0.502 68.374 68.868 0.013 0.000 0.862 253 T HN -0.157 8.094 8.240 0.018 0.000 0.438 254 D N 0.875 121.306 120.400 0.052 0.000 2.172 254 D HA -0.264 4.412 4.640 0.061 0.000 0.196 254 D C 2.525 178.892 176.300 0.113 0.000 0.999 254 D CA 3.379 57.418 54.000 0.064 0.000 0.856 254 D CB -0.213 40.609 40.800 0.036 0.000 0.934 254 D HN -0.624 7.769 8.370 0.036 -0.002 0.453 255 L N -1.201 120.107 121.223 0.143 0.000 2.084 255 L HA -0.197 4.274 4.340 0.218 0.000 0.202 255 L C 1.821 178.940 176.870 0.415 0.000 1.074 255 L CA 2.493 57.508 54.840 0.290 0.000 0.757 255 L CB -0.294 41.958 42.059 0.322 0.000 0.918 255 L HN -0.054 8.109 8.230 0.108 0.131 0.444 256 R N -0.577 120.078 120.500 0.258 0.000 2.140 256 R HA -0.531 3.948 4.340 0.232 0.000 0.250 256 R C 2.678 179.140 176.300 0.271 0.000 1.150 256 R CA 3.839 60.070 56.100 0.218 0.000 0.966 256 R CB -0.344 30.009 30.300 0.089 0.000 0.869 256 R HN 0.375 8.749 8.270 0.174 0.000 0.445 257 N N -2.248 116.573 118.700 0.202 0.000 2.207 257 N HA -0.188 4.723 4.740 0.284 0.000 0.182 257 N C 1.861 177.473 175.510 0.170 0.000 1.020 257 N CA 3.201 56.373 53.050 0.204 0.000 0.858 257 N CB -0.285 38.262 38.487 0.101 0.000 0.991 257 N HN -0.015 8.452 8.380 0.159 0.008 0.427 258 H N 1.617 120.691 119.070 0.006 0.000 2.422 258 H HA -0.266 4.165 4.556 -0.209 0.000 0.298 258 H C 2.020 177.158 175.328 -0.317 0.000 1.098 258 H CA 3.758 59.683 56.048 -0.206 0.000 1.315 258 H CB 0.224 29.803 29.762 -0.305 0.000 1.382 258 H HN -0.666 7.679 8.280 0.218 0.066 0.523 259 F N -3.616 116.510 119.950 0.293 0.000 2.317 259 F HA -0.170 4.761 4.527 0.673 0.000 0.290 259 F C 1.313 177.326 175.800 0.354 0.000 1.075 259 F CA 2.042 60.331 58.000 0.481 0.000 1.380 259 F CB 0.204 39.535 39.000 0.553 0.000 1.093 259 F HN 0.175 8.711 8.300 0.430 0.021 0.524 260 Y N 1.751 122.243 120.300 0.320 0.000 2.173 260 Y HA -0.505 4.344 4.550 0.257 -0.146 0.282 260 Y C 0.770 176.737 175.900 0.111 0.000 1.192 260 Y CA 2.914 61.134 58.100 0.199 0.000 1.176 260 Y CB -0.275 38.243 38.460 0.097 0.000 0.969 260 Y HN 0.184 8.659 8.280 0.525 0.120 0.519 261 Q N -2.307 117.239 119.800 -0.423 0.000 2.112 261 Q HA -0.381 3.466 4.340 -0.822 0.000 0.206 261 Q C 2.470 178.213 176.000 -0.428 0.000 0.987 261 Q CA 2.272 57.700 55.803 -0.625 0.000 0.858 261 Q CB -0.467 27.901 28.738 -0.617 0.000 0.905 261 Q HN -0.623 7.519 8.270 -0.177 0.022 0.420 262 F N -0.246 119.682 119.950 -0.037 0.000 2.102 262 F HA -0.262 4.230 4.527 -0.058 0.000 0.298 262 F C 0.718 176.519 175.800 0.002 0.000 1.105 262 F CA 1.785 59.780 58.000 -0.008 0.000 1.239 262 F CB 0.544 39.565 39.000 0.035 0.000 0.991 262 F HN -0.005 7.958 8.300 -0.364 0.119 0.474 263 G N -5.124 103.854 108.800 0.297 0.000 2.322 263 G HA2 -0.075 3.948 3.960 0.105 0.000 0.295 263 G HA3 -0.075 4.040 3.960 0.259 0.000 0.295 263 G C -2.766 172.356 174.900 0.369 0.000 1.369 263 G CA -0.543 44.706 45.100 0.248 0.000 0.821 263 G HN -0.964 7.501 8.290 0.410 0.071 0.536 264 E N -1.219 119.158 120.200 0.294 0.000 2.534 264 E HA -0.229 4.295 4.350 0.290 0.000 0.264 264 E C -0.253 176.501 176.600 0.256 0.000 0.981 264 E CA 0.611 57.173 56.400 0.269 0.000 0.948 264 E CB 0.854 30.668 29.700 0.190 0.000 0.934 264 E HN 0.257 8.753 8.360 0.228 0.000 0.459 265 I N 6.096 126.737 120.570 0.118 0.000 2.390 265 I HA 0.140 4.240 4.170 -0.316 -0.119 0.283 265 I C 0.115 176.189 176.117 -0.072 0.000 1.016 265 I CA -1.195 60.039 61.300 -0.111 0.000 1.151 265 I CB 0.822 38.738 38.000 -0.139 0.000 1.293 265 I HN 0.220 8.519 8.210 0.148 0.000 0.458 266 R N 5.795 126.250 120.500 -0.076 0.000 2.094 266 R HA -0.267 4.077 4.340 0.007 0.000 0.239 266 R C 0.203 176.476 176.300 -0.045 0.000 1.137 266 R CA 2.790 58.875 56.100 -0.026 0.000 0.943 266 R CB 0.477 30.777 30.300 -0.000 0.000 0.850 266 R HN 0.438 8.564 8.270 -0.103 0.082 0.433 267 T N -6.626 107.877 114.554 -0.086 0.000 2.733 267 T HA 0.082 4.401 4.350 -0.052 0.000 0.312 267 T C -2.519 172.126 174.700 -0.091 0.000 1.590 267 T CA -0.699 61.361 62.100 -0.065 0.000 1.005 267 T CB 1.959 70.806 68.868 -0.034 0.000 1.528 267 T HN -0.747 7.408 8.240 -0.141 0.000 0.496 268 I N 2.220 122.757 120.570 -0.054 0.000 2.531 268 I HA 0.557 4.931 4.170 -0.065 -0.243 0.283 268 I C -0.932 175.184 176.117 -0.001 0.000 1.083 268 I CA -0.613 60.658 61.300 -0.047 0.000 1.071 268 I CB 3.189 41.157 38.000 -0.054 0.000 1.210 268 I HN 0.322 8.511 8.210 -0.035 0.000 0.450 269 T N 10.928 125.509 114.554 0.044 0.000 2.910 269 T HA 0.232 4.606 4.350 0.040 0.000 0.323 269 T C -1.022 173.729 174.700 0.085 0.000 1.091 269 T CA -0.331 61.812 62.100 0.072 0.000 0.960 269 T CB 0.444 69.372 68.868 0.100 0.000 1.024 269 T HN 0.327 8.610 8.240 0.072 0.000 0.509 270 V N 9.321 129.256 119.914 0.035 0.000 2.368 270 V HA 0.013 4.255 4.120 -0.013 -0.130 0.266 270 V C -0.620 175.488 176.094 0.024 0.000 1.045 270 V CA -0.286 62.020 62.300 0.010 0.000 0.899 270 V CB 0.186 32.005 31.823 -0.006 0.000 1.006 270 V HN 0.536 8.741 8.190 0.025 0.000 0.470 271 V N 9.383 129.317 119.914 0.032 0.000 2.322 271 V HA -0.026 4.120 4.120 0.044 0.000 0.258 271 V C -0.012 176.092 176.094 0.017 0.000 1.074 271 V CA -0.489 61.837 62.300 0.044 0.000 0.909 271 V CB -0.590 31.287 31.823 0.090 0.000 1.090 271 V HN 0.735 8.838 8.190 0.020 0.099 0.486 272 Q N 9.163 128.970 119.800 0.012 0.000 2.084 272 Q HA -0.415 3.922 4.340 -0.005 0.000 0.202 272 Q C 1.986 177.992 176.000 0.010 0.000 0.978 272 Q CA 4.271 60.076 55.803 0.004 0.000 0.844 272 Q CB 0.223 28.963 28.738 0.005 0.000 0.898 272 Q HN 0.320 8.600 8.270 0.015 0.000 0.426 273 R N -3.289 117.223 120.500 0.019 0.000 2.159 273 R HA -0.223 4.127 4.340 0.017 0.000 0.237 273 R C 0.763 177.080 176.300 0.028 0.000 1.131 273 R CA 2.232 58.346 56.100 0.022 0.000 0.982 273 R CB -0.931 29.385 30.300 0.027 0.000 0.868 273 R HN 0.337 8.620 8.270 0.022 0.000 0.453 274 Q N -2.979 116.841 119.800 0.034 0.000 2.155 274 Q HA 0.247 4.613 4.340 0.043 0.000 0.220 274 Q C -1.629 174.379 176.000 0.014 0.000 0.819 274 Q CA -1.386 54.443 55.803 0.043 0.000 1.032 274 Q CB 0.125 28.913 28.738 0.084 0.000 1.151 274 Q HN -0.690 7.440 8.270 0.032 0.159 0.487 275 Q N -2.931 116.866 119.800 -0.006 0.000 2.358 275 Q HA -0.457 3.864 4.340 -0.032 0.000 0.318 275 Q C -1.155 174.794 176.000 -0.086 0.000 1.243 275 Q CA 1.114 56.897 55.803 -0.033 0.000 0.949 275 Q CB -2.266 26.459 28.738 -0.023 0.000 1.224 275 Q HN 0.038 8.100 8.270 0.003 0.210 0.473 276 C N -6.944 112.287 119.300 -0.114 0.000 3.213 276 C HA 1.090 5.484 4.460 -0.349 -0.143 0.319 276 C C -2.055 172.780 174.990 -0.258 0.000 1.386 276 C CA -3.313 55.535 59.018 -0.284 0.000 1.494 276 C CB 4.670 32.197 27.740 -0.356 0.000 1.905 276 C HN -0.109 8.073 8.230 -0.062 0.010 0.456 277 A N -2.536 120.022 122.820 -0.437 0.000 2.540 277 A HA 0.580 5.071 4.320 -0.107 -0.234 0.297 277 A C -2.292 175.036 177.584 -0.426 0.000 1.056 277 A CA -0.638 51.236 52.037 -0.272 0.000 0.700 277 A CB 3.028 21.934 19.000 -0.156 0.000 1.280 277 A HN 0.729 8.351 8.150 -0.715 0.100 0.398 278 F N 1.710 121.585 119.950 -0.126 0.000 2.361 278 F HA 0.377 5.006 4.527 -0.106 -0.166 0.364 278 F C -0.716 174.982 175.800 -0.171 0.000 1.117 278 F CA -1.104 56.833 58.000 -0.105 0.000 1.071 278 F CB 2.262 41.249 39.000 -0.022 0.000 1.188 278 F HN 0.327 8.605 8.300 0.160 0.117 0.464 279 I N 3.899 124.381 120.570 -0.147 0.000 2.304 279 I HA 0.325 4.427 4.170 -0.323 -0.125 0.291 279 I C -1.222 174.735 176.117 -0.267 0.000 1.018 279 I CA -2.093 58.986 61.300 -0.369 0.000 1.260 279 I CB -0.731 36.749 38.000 -0.867 0.000 1.390 279 I HN 0.692 8.793 8.210 -0.183 0.000 0.475 280 Q N 7.014 126.641 119.800 -0.288 0.000 2.245 280 Q HA 0.304 4.681 4.340 0.061 0.000 0.256 280 Q C -1.626 174.171 176.000 -0.339 0.000 0.942 280 Q CA -1.806 53.915 55.803 -0.136 0.000 0.896 280 Q CB 3.494 32.214 28.738 -0.031 0.000 1.272 280 Q HN 0.508 8.606 8.270 -0.287 0.000 0.442 281 F N 2.189 122.190 119.950 0.084 0.000 2.522 281 F HA 0.230 4.947 4.527 0.101 -0.129 0.324 281 F C -0.312 175.540 175.800 0.086 0.000 1.077 281 F CA -1.014 57.045 58.000 0.098 0.000 0.944 281 F CB 2.955 42.026 39.000 0.119 0.000 1.175 281 F HN -0.373 8.137 8.300 0.350 0.000 0.468 282 A N 1.679 124.650 122.820 0.252 0.000 1.969 282 A HA -0.149 4.247 4.320 0.126 0.000 0.218 282 A C -0.245 177.432 177.584 0.155 0.000 1.169 282 A CA 1.831 53.965 52.037 0.162 0.000 0.635 282 A CB 0.627 19.705 19.000 0.129 0.000 0.810 282 A HN 0.312 8.626 8.150 0.273 0.000 0.445 283 T N -4.704 109.962 114.554 0.186 0.000 2.847 283 T HA 0.190 4.600 4.350 0.099 0.000 0.291 283 T C -0.072 174.695 174.700 0.113 0.000 0.998 283 T CA -2.326 59.849 62.100 0.124 0.000 0.967 283 T CB 2.270 71.194 68.868 0.093 0.000 0.954 283 T HN -0.564 7.811 8.240 0.253 0.016 0.441 284 R N 6.682 127.233 120.500 0.086 0.000 2.178 284 R HA -0.584 3.823 4.340 0.113 0.000 0.257 284 R C 1.479 177.784 176.300 0.008 0.000 1.163 284 R CA 3.602 59.739 56.100 0.062 0.000 0.981 284 R CB -0.525 29.785 30.300 0.016 0.000 0.878 284 R HN 0.726 9.042 8.270 0.077 0.000 0.454 285 Q N -2.267 117.534 119.800 0.002 0.000 1.991 285 Q HA -0.378 3.947 4.340 -0.026 0.000 0.213 285 Q C 1.903 177.848 176.000 -0.092 0.000 1.022 285 Q CA 3.815 59.603 55.803 -0.024 0.000 0.877 285 Q CB -0.853 27.886 28.738 0.003 0.000 0.970 285 Q HN 0.345 8.604 8.270 0.022 0.024 0.414 286 A N -2.464 120.288 122.820 -0.113 0.000 1.940 286 A HA -0.332 3.897 4.320 -0.152 0.000 0.219 286 A C 1.552 178.683 177.584 -0.755 0.000 1.176 286 A CA 2.728 54.598 52.037 -0.279 0.000 0.631 286 A CB -0.822 18.125 19.000 -0.088 0.000 0.814 286 A HN -0.504 7.631 8.150 -0.026 0.000 0.446 287 A N -1.138 121.272 122.820 -0.683 0.000 1.851 287 A HA -0.420 3.153 4.320 -1.246 0.000 0.216 287 A C 2.067 179.527 177.584 -0.207 0.000 1.195 287 A CA 3.063 54.772 52.037 -0.548 0.000 0.622 287 A CB -0.859 18.218 19.000 0.129 0.000 0.831 287 A HN -0.613 7.220 8.150 -0.347 0.109 0.444 288 E N -1.030 119.195 120.200 0.042 0.000 2.033 288 E HA -0.501 4.117 4.350 0.446 0.000 0.199 288 E C 2.576 179.063 176.600 -0.188 0.000 1.011 288 E CA 3.388 59.847 56.400 0.099 0.000 0.815 288 E CB -0.066 29.662 29.700 0.047 0.000 0.755 288 E HN -0.139 8.237 8.360 0.028 0.000 0.451 289 V N -0.044 119.704 119.914 -0.275 0.000 2.222 289 V HA -0.600 3.372 4.120 -0.246 0.000 0.252 289 V C 2.216 177.887 176.094 -0.706 0.000 1.060 289 V CA 4.216 66.290 62.300 -0.376 0.000 1.027 289 V CB -0.336 31.315 31.823 -0.287 0.000 0.644 289 V HN -0.556 7.504 8.190 -0.218 0.000 0.448 290 A N -1.835 120.257 122.820 -1.214 0.000 1.940 290 A HA -0.431 2.505 4.320 -2.307 0.000 0.219 290 A C 1.563 178.829 177.584 -0.531 0.000 1.176 290 A CA 2.783 53.950 52.037 -1.450 0.000 0.631 290 A CB -0.633 17.772 19.000 -0.991 0.000 0.814 290 A HN -0.282 7.213 8.150 -1.091 0.000 0.446 291 A N -0.819 121.700 122.820 -0.503 0.000 1.852 291 A HA -0.539 3.520 4.320 -0.434 0.000 0.217 291 A C 1.918 179.229 177.584 -0.455 0.000 1.215 291 A CA 3.096 54.812 52.037 -0.535 0.000 0.641 291 A CB -0.929 17.567 19.000 -0.840 0.000 0.838 291 A HN 0.345 7.970 8.150 -0.542 0.200 0.450 292 E N -1.621 118.247 120.200 -0.555 0.000 2.097 292 E HA -0.335 3.516 4.350 -0.832 0.000 0.196 292 E C 2.654 179.142 176.600 -0.188 0.000 1.000 292 E CA 2.563 58.669 56.400 -0.489 0.000 0.804 292 E CB -0.053 29.449 29.700 -0.330 0.000 0.740 292 E HN -0.539 7.540 8.360 -0.469 0.000 0.454 293 K N -4.910 115.392 120.400 -0.164 0.000 2.555 293 K HA -0.189 4.136 4.320 0.009 0.000 0.193 293 K C -0.042 176.593 176.600 0.059 0.000 1.032 293 K CA 1.631 57.904 56.287 -0.023 0.000 1.004 293 K CB -0.051 32.463 32.500 0.022 0.000 0.804 293 K HN -0.377 7.705 8.250 -0.269 0.005 0.496 294 S N -1.556 114.179 115.700 0.058 0.000 2.539 294 S HA 0.073 4.665 4.470 0.104 -0.060 0.226 294 S C 0.824 175.545 174.600 0.201 0.000 1.054 294 S CA 0.404 58.686 58.200 0.137 0.000 0.910 294 S CB 1.282 64.600 63.200 0.197 0.000 0.818 294 S HN -0.268 7.794 8.310 -0.014 0.240 0.490 295 F N 5.188 125.093 119.950 -0.074 0.000 2.408 295 F HA -0.178 4.482 4.527 -0.063 -0.171 0.361 295 F C 0.648 176.434 175.800 -0.023 0.000 1.108 295 F CA 0.624 58.590 58.000 -0.056 0.000 0.982 295 F CB -1.758 37.211 39.000 -0.051 0.000 0.980 295 F HN 0.071 8.411 8.300 0.384 0.191 0.557 296 N N 1.341 120.074 118.700 0.055 0.000 2.678 296 N HA -0.442 4.454 4.740 0.005 -0.153 0.249 296 N C -0.841 174.699 175.510 0.050 0.000 1.119 296 N CA 1.785 54.852 53.050 0.029 0.000 0.718 296 N CB -0.486 38.011 38.487 0.016 0.000 1.060 296 N HN 0.099 8.474 8.380 -0.008 0.000 0.552 297 K N -4.299 116.142 120.400 0.068 0.000 2.474 297 K HA 0.052 4.400 4.320 0.047 0.000 0.202 297 K C -0.830 175.795 176.600 0.043 0.000 1.248 297 K CA -0.223 56.099 56.287 0.059 0.000 0.946 297 K CB 1.309 33.854 32.500 0.076 0.000 1.102 297 K HN -0.336 7.780 8.250 0.087 0.187 0.541 298 L N 3.203 124.442 121.223 0.026 0.000 2.536 298 L HA -0.047 4.289 4.340 -0.006 0.000 0.282 298 L C -1.835 174.983 176.870 -0.086 0.000 1.147 298 L CA 0.877 55.688 54.840 -0.048 0.000 0.936 298 L CB -0.534 41.459 42.059 -0.111 0.000 1.279 298 L HN -0.770 7.387 8.230 0.043 0.099 0.461 299 I N 6.797 127.335 120.570 -0.053 0.000 2.388 299 I HA 0.110 4.370 4.170 -0.058 -0.124 0.281 299 I C -0.984 175.104 176.117 -0.049 0.000 1.046 299 I CA -0.848 60.425 61.300 -0.045 0.000 1.187 299 I CB 0.066 38.061 38.000 -0.008 0.000 1.351 299 I HN -0.476 7.731 8.210 -0.005 0.000 0.472 300 V N 7.999 127.854 119.914 -0.099 0.000 2.472 300 V HA 0.114 4.224 4.120 -0.017 0.000 0.290 300 V C 0.075 176.149 176.094 -0.033 0.000 1.037 300 V CA -1.303 60.955 62.300 -0.070 0.000 0.908 300 V CB 1.667 33.407 31.823 -0.138 0.000 0.985 300 V HN -0.251 7.867 8.190 -0.120 0.000 0.454 301 N N 7.127 125.823 118.700 -0.008 0.000 2.738 301 N HA -0.283 4.457 4.740 0.000 0.000 0.249 301 N C 0.069 175.574 175.510 -0.009 0.000 1.047 301 N CA 0.565 53.611 53.050 -0.006 0.000 0.707 301 N CB -1.515 36.966 38.487 -0.010 0.000 0.937 301 N HN 0.811 9.195 8.380 0.007 0.000 0.545 302 G N -3.750 105.047 108.800 -0.005 0.000 2.361 302 G HA2 -0.529 3.429 3.960 -0.003 0.000 0.294 302 G HA3 -0.529 3.429 3.960 -0.004 0.000 0.294 302 G C -1.459 173.435 174.900 -0.010 0.000 1.004 302 G CA 0.660 45.757 45.100 -0.005 0.000 0.870 302 G HN 0.418 8.707 8.290 -0.001 0.000 0.510 303 R N -0.577 119.913 120.500 -0.017 0.000 2.507 303 R HA 0.110 4.441 4.340 -0.015 0.000 0.298 303 R C -1.399 174.884 176.300 -0.029 0.000 1.087 303 R CA -1.514 54.574 56.100 -0.021 0.000 0.917 303 R CB 1.919 32.205 30.300 -0.023 0.000 1.173 303 R HN -0.662 7.468 8.270 -0.020 0.127 0.472 304 R N 5.459 125.946 120.500 -0.021 0.000 2.697 304 R HA -0.266 4.059 4.340 -0.025 0.000 0.265 304 R C -1.340 174.941 176.300 -0.032 0.000 1.009 304 R CA 1.226 57.312 56.100 -0.023 0.000 1.099 304 R CB 0.584 30.877 30.300 -0.012 0.000 0.965 304 R HN 0.345 8.606 8.270 -0.015 0.000 0.428 305 L N 1.314 122.514 121.223 -0.038 0.000 2.410 305 L HA 0.258 4.572 4.340 -0.044 0.000 0.270 305 L C -1.534 175.318 176.870 -0.029 0.000 0.983 305 L CA -1.483 53.330 54.840 -0.046 0.000 0.822 305 L CB 3.019 45.034 42.059 -0.073 0.000 1.285 305 L HN -0.398 7.812 8.230 -0.033 0.000 0.409 306 N N 3.148 121.837 118.700 -0.017 0.000 2.439 306 N HA 0.105 4.831 4.740 -0.023 0.000 0.243 306 N C -1.178 174.353 175.510 0.035 0.000 1.088 306 N CA -0.821 52.231 53.050 0.004 0.000 0.940 306 N CB 0.197 38.703 38.487 0.032 0.000 1.180 306 N HN 0.143 8.512 8.380 -0.020 0.000 0.505 307 V N 6.128 126.028 119.914 -0.023 0.000 2.481 307 V HA 0.577 4.929 4.120 0.044 -0.205 0.286 307 V C -1.107 174.873 176.094 -0.190 0.000 1.042 307 V CA -0.693 61.598 62.300 -0.016 0.000 0.928 307 V CB 1.490 33.335 31.823 0.036 0.000 0.986 307 V HN -0.090 8.074 8.190 -0.044 0.000 0.462 308 K N 3.671 124.035 120.400 -0.060 0.000 2.527 308 K HA 0.370 4.310 4.320 -0.633 0.000 0.260 308 K C -1.831 174.768 176.600 -0.001 0.000 0.937 308 K CA -1.818 54.325 56.287 -0.239 0.000 0.826 308 K CB 2.714 35.073 32.500 -0.235 0.000 1.359 308 K HN 0.537 8.795 8.250 0.196 0.110 0.434 309 W N 0.834 122.208 121.300 0.122 0.000 2.231 309 W HA -0.219 4.580 4.660 0.232 0.000 0.341 309 W C 0.987 177.606 176.519 0.165 0.000 1.298 309 W CA 1.601 59.060 57.345 0.189 0.000 1.266 309 W CB 0.418 29.992 29.460 0.190 0.000 1.172 309 W HN 0.346 8.598 8.180 0.121 0.000 0.568 310 G N 2.701 111.831 108.800 0.550 0.000 2.975 310 G HA2 0.134 4.358 3.960 0.440 0.000 0.159 310 G HA3 0.134 4.406 3.960 0.520 0.000 0.159 310 G C -1.637 173.434 174.900 0.284 0.000 1.525 310 G CA -0.246 45.123 45.100 0.448 0.000 1.075 310 G HN -0.070 8.627 8.290 0.678 0.000 0.574 311 R N 0.000 120.614 120.500 0.189 0.000 2.786 311 R HA 0.000 4.395 4.340 0.091 0.000 0.208 311 R CA 0.000 56.156 56.100 0.092 0.000 0.921 311 R CB 0.000 30.321 30.300 0.035 0.000 0.687 311 R HN 0.000 8.381 8.270 0.185 0.000 0.535