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 2xbd_1_A DATA FIRST_RESID 247 DATA SEQUENCE TGcSVTATRA EEWSDRFNVT YSVSGSSAWT VNLALNGSQT IQASWNANVT DATA SEQUENCE GSGSTRTVTP NGSGNTFGVT VMKNGSSTTP AATcAGS 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 247 T HA 0.000 4.368 4.350 0.029 0.000 0.228 247 T C 0.000 174.718 174.700 0.030 0.000 1.109 247 T CA 0.000 62.116 62.100 0.026 0.000 1.349 247 T CB 0.000 68.881 68.868 0.022 0.000 0.612 248 G N 1.380 110.198 108.800 0.030 0.000 2.620 248 G HA2 0.395 4.377 3.960 0.037 0.000 0.301 248 G HA3 0.395 4.370 3.960 0.026 0.000 0.301 248 G C -0.966 173.954 174.900 0.035 0.000 1.347 248 G CA 0.123 45.242 45.100 0.032 0.000 0.971 248 G HN -0.436 7.870 8.290 0.027 0.000 0.488 249 c N -0.586 118.039 118.600 0.042 0.000 2.423 249 c HA 0.382 4.970 4.570 0.031 0.000 0.378 249 c C -0.850 173.245 174.090 0.009 0.000 1.244 249 c CA -2.748 53.602 56.329 0.035 0.000 1.978 249 c CB 1.663 44.215 42.510 0.070 0.000 2.252 249 c HN 0.205 8.463 8.230 0.047 0.000 0.526 250 S N -0.474 115.213 115.700 -0.022 0.000 2.705 250 S HA 0.267 4.725 4.470 -0.019 0.000 0.280 250 S C -1.976 172.577 174.600 -0.078 0.000 1.174 250 S CA -0.679 57.501 58.200 -0.034 0.000 0.823 250 S CB 2.457 65.643 63.200 -0.023 0.000 1.162 250 S HN 0.244 8.535 8.310 -0.033 0.000 0.487 251 V N 1.137 121.017 119.914 -0.057 0.000 2.482 251 V HA 0.846 5.153 4.120 -0.132 -0.266 0.295 251 V C 0.100 176.161 176.094 -0.055 0.000 1.026 251 V CA -2.169 60.091 62.300 -0.067 0.000 0.856 251 V CB 1.529 33.355 31.823 0.004 0.000 1.001 251 V HN 0.261 8.433 8.190 -0.029 0.000 0.424 252 T N 5.786 120.276 114.554 -0.108 0.000 2.733 252 T HA 0.236 4.516 4.350 -0.117 0.000 0.294 252 T C -1.355 173.186 174.700 -0.266 0.000 0.956 252 T CA -1.786 60.229 62.100 -0.142 0.000 0.987 252 T CB 0.211 69.009 68.868 -0.117 0.000 0.920 252 T HN 0.255 8.421 8.240 -0.123 0.000 0.470 253 A N 7.462 130.063 122.820 -0.365 0.000 2.288 253 A HA 0.649 4.665 4.320 -0.818 -0.187 0.320 253 A C -0.760 176.578 177.584 -0.409 0.000 1.217 253 A CA -1.377 50.236 52.037 -0.706 0.000 0.840 253 A CB 2.059 20.302 19.000 -1.261 0.000 1.179 253 A HN 0.234 8.230 8.150 -0.256 0.000 0.504 254 T N 3.041 117.394 114.554 -0.335 0.000 2.916 254 T HA 0.278 4.528 4.350 -0.167 0.000 0.292 254 T C -0.970 173.657 174.700 -0.122 0.000 1.064 254 T CA -1.400 60.590 62.100 -0.183 0.000 1.011 254 T CB 3.089 71.879 68.868 -0.129 0.000 1.152 254 T HN 0.029 8.040 8.240 -0.382 0.000 0.510 255 R N 3.693 124.150 120.500 -0.072 0.000 2.255 255 R HA 0.166 4.671 4.340 0.047 -0.137 0.326 255 R C -0.567 175.727 176.300 -0.010 0.000 0.986 255 R CA -0.566 55.529 56.100 -0.009 0.000 0.847 255 R CB 0.629 30.915 30.300 -0.025 0.000 1.111 255 R HN 0.171 8.392 8.270 -0.082 0.000 0.452 256 A N 6.911 129.747 122.820 0.026 0.000 2.070 256 A HA -0.029 4.276 4.320 -0.024 0.000 0.221 256 A C -1.046 176.494 177.584 -0.073 0.000 1.603 256 A CA 0.353 52.387 52.037 -0.004 0.000 0.639 256 A CB 0.811 19.840 19.000 0.048 0.000 1.235 256 A HN 0.543 8.742 8.150 0.081 0.000 0.518 257 E N -0.516 119.618 120.200 -0.110 0.000 2.214 257 E HA 0.194 4.314 4.350 -0.382 0.000 0.274 257 E C -1.481 174.840 176.600 -0.464 0.000 0.977 257 E CA -1.114 55.032 56.400 -0.425 0.000 0.827 257 E CB 1.521 30.787 29.700 -0.723 0.000 1.130 257 E HN -0.095 8.269 8.360 0.005 0.000 0.394 258 E N 0.654 120.519 120.200 -0.557 0.000 2.224 258 E HA 0.225 4.588 4.350 0.022 0.000 0.265 258 E C -1.420 174.964 176.600 -0.359 0.000 0.878 258 E CA -1.210 55.044 56.400 -0.243 0.000 0.759 258 E CB 1.810 31.450 29.700 -0.099 0.000 1.164 258 E HN 0.135 8.129 8.360 -0.610 0.000 0.414 259 W N 3.450 124.814 121.300 0.107 0.000 3.052 259 W HA 0.335 5.029 4.660 0.057 0.000 0.366 259 W C 0.249 176.814 176.519 0.078 0.000 1.438 259 W CA -1.360 56.030 57.345 0.075 0.000 1.266 259 W CB 2.063 31.561 29.460 0.064 0.000 1.720 259 W HN 0.460 8.915 8.180 0.457 0.000 0.657 260 S N -1.179 114.721 115.700 0.332 0.000 2.540 260 S HA -0.023 4.546 4.470 0.164 0.000 0.218 260 S C -0.800 173.907 174.600 0.179 0.000 0.977 260 S CA 1.198 59.516 58.200 0.195 0.000 0.918 260 S CB 0.593 63.878 63.200 0.141 0.000 0.806 260 S HN -0.023 8.530 8.310 0.405 0.000 0.496 261 D N -2.164 118.362 120.400 0.210 0.000 2.539 261 D HA 0.110 4.822 4.640 0.120 0.000 0.232 261 D C -0.991 175.395 176.300 0.144 0.000 1.256 261 D CA -0.022 54.058 54.000 0.135 0.000 0.810 261 D CB 1.413 42.254 40.800 0.068 0.000 1.090 261 D HN 0.059 8.542 8.370 0.300 0.066 0.519 262 R N -4.819 115.829 120.500 0.247 0.000 3.110 262 R HA 0.022 4.559 4.340 0.189 -0.084 0.287 262 R C -2.813 173.738 176.300 0.419 0.000 0.969 262 R CA 0.177 56.402 56.100 0.208 0.000 0.828 262 R CB 1.264 31.577 30.300 0.022 0.000 1.354 262 R HN -0.718 7.750 8.270 0.331 0.000 0.524 263 F N -4.753 115.361 119.950 0.273 0.000 2.574 263 F HA 0.567 5.326 4.527 0.387 0.000 0.313 263 F C -2.276 173.701 175.800 0.294 0.000 1.130 263 F CA -1.656 56.517 58.000 0.289 0.000 0.936 263 F CB 2.296 41.385 39.000 0.149 0.000 1.219 263 F HN 0.314 8.290 8.300 -0.539 0.000 0.445 264 N N 1.390 120.350 118.700 0.433 0.000 2.503 264 N HA 0.265 5.159 4.740 0.256 0.000 0.267 264 N C -0.734 174.975 175.510 0.332 0.000 1.214 264 N CA 0.044 53.312 53.050 0.363 0.000 0.959 264 N CB 1.553 40.332 38.487 0.487 0.000 1.142 264 N HN -0.169 8.514 8.380 0.506 0.000 0.455 265 V N -0.105 119.965 119.914 0.260 0.000 3.040 265 V HA 0.531 4.870 4.120 0.133 -0.139 0.312 265 V C -0.375 175.750 176.094 0.052 0.000 1.115 265 V CA -1.700 60.696 62.300 0.159 0.000 0.998 265 V CB 3.848 35.823 31.823 0.253 0.000 1.042 265 V HN 0.362 8.702 8.190 0.249 0.000 0.433 266 T N 5.570 120.035 114.554 -0.148 0.000 3.064 266 T HA 0.357 4.659 4.350 -0.081 0.000 0.367 266 T C -1.098 173.332 174.700 -0.450 0.000 1.202 266 T CA -0.933 61.062 62.100 -0.176 0.000 1.133 266 T CB -0.211 68.613 68.868 -0.073 0.000 1.074 266 T HN 0.242 8.331 8.240 -0.252 0.000 0.519 267 Y N 7.632 127.562 120.300 -0.616 0.000 2.308 267 Y HA 0.112 4.546 4.550 -0.433 -0.144 0.329 267 Y C -1.132 174.253 175.900 -0.859 0.000 1.111 267 Y CA -0.154 57.483 58.100 -0.771 0.000 1.179 267 Y CB 1.436 39.287 38.460 -1.015 0.000 1.201 267 Y HN -0.032 7.956 8.280 -0.487 0.000 0.483 268 S N -1.151 114.347 115.700 -0.337 0.000 2.607 268 S HA 0.894 5.415 4.470 -0.181 -0.160 0.273 268 S C -1.798 172.675 174.600 -0.211 0.000 1.148 268 S CA -1.617 56.453 58.200 -0.217 0.000 0.833 268 S CB 3.665 66.787 63.200 -0.129 0.000 1.130 268 S HN -0.032 8.127 8.310 -0.251 0.000 0.470 269 V N -0.135 119.650 119.914 -0.215 0.000 3.012 269 V HA 0.630 4.771 4.120 -0.196 -0.138 0.307 269 V C -0.651 175.395 176.094 -0.080 0.000 1.166 269 V CA -1.617 60.525 62.300 -0.263 0.000 0.974 269 V CB 4.172 35.577 31.823 -0.696 0.000 1.040 269 V HN -0.167 7.955 8.190 -0.115 0.000 0.428 270 S N 3.784 119.466 115.700 -0.030 0.000 2.801 270 S HA 0.259 4.771 4.470 0.071 0.000 0.312 270 S C 0.942 175.583 174.600 0.069 0.000 1.112 270 S CA -1.317 56.906 58.200 0.038 0.000 0.943 270 S CB 1.408 64.621 63.200 0.021 0.000 1.269 270 S HN 0.072 8.350 8.310 -0.053 0.000 0.558 271 G N 0.600 109.444 108.800 0.073 0.000 2.498 271 G HA2 -0.242 3.754 3.960 0.060 0.000 0.229 271 G HA3 -0.242 3.762 3.960 0.074 0.000 0.229 271 G C -1.029 173.935 174.900 0.107 0.000 1.156 271 G CA 0.643 45.789 45.100 0.078 0.000 0.680 271 G HN 0.644 8.973 8.290 0.064 0.000 0.512 272 S N -2.570 113.229 115.700 0.165 0.000 2.656 272 S HA 0.104 4.654 4.470 0.133 0.000 0.265 272 S C -1.796 172.995 174.600 0.318 0.000 1.110 272 S CA -0.699 57.611 58.200 0.182 0.000 0.821 272 S CB 1.629 64.914 63.200 0.142 0.000 1.099 272 S HN -0.713 7.601 8.310 0.190 0.110 0.471 273 S N -0.600 115.218 115.700 0.196 0.000 2.497 273 S HA 0.020 4.835 4.470 0.478 -0.058 0.218 273 S C 0.280 174.669 174.600 -0.353 0.000 1.023 273 S CA 0.607 58.882 58.200 0.124 0.000 0.913 273 S CB 0.942 64.168 63.200 0.043 0.000 0.800 273 S HN 0.063 8.438 8.310 0.107 0.000 0.505 274 A N 3.926 126.643 122.820 -0.172 0.000 2.981 274 A HA 0.115 4.185 4.320 -0.417 0.000 0.280 274 A C -1.686 175.812 177.584 -0.143 0.000 1.743 274 A CA -0.354 51.530 52.037 -0.254 0.000 1.430 274 A CB -1.893 17.043 19.000 -0.106 0.000 1.085 274 A HN 0.053 8.188 8.150 -0.024 0.000 0.597 275 W N -1.286 120.016 121.300 0.003 0.000 2.967 275 W HA 0.396 5.060 4.660 0.007 0.000 0.342 275 W C -2.152 174.358 176.519 -0.014 0.000 1.162 275 W CA -2.666 54.683 57.345 0.007 0.000 1.085 275 W CB 1.806 31.285 29.460 0.032 0.000 1.460 275 W HN -0.288 7.036 8.180 -1.365 0.036 0.584 276 T N 1.690 116.552 114.554 0.513 0.000 2.977 276 T HA 0.365 4.884 4.350 0.282 0.000 0.346 276 T C -0.292 174.633 174.700 0.374 0.000 1.140 276 T CA -0.944 61.368 62.100 0.353 0.000 1.040 276 T CB 0.449 69.401 68.868 0.140 0.000 1.046 276 T HN 0.322 8.897 8.240 0.444 -0.069 0.494 277 V N 9.241 129.444 119.914 0.483 0.000 2.555 277 V HA -0.085 4.234 4.120 0.068 -0.158 0.286 277 V C -1.653 174.476 176.094 0.059 0.000 1.044 277 V CA -0.690 61.699 62.300 0.149 0.000 1.026 277 V CB 0.425 32.275 31.823 0.044 0.000 0.981 277 V HN -0.179 8.501 8.190 0.816 0.000 0.480 278 N N 6.283 124.989 118.700 0.011 0.000 2.483 278 N HA 0.419 5.307 4.740 -0.023 -0.162 0.267 278 N C -0.744 174.731 175.510 -0.060 0.000 0.998 278 N CA -1.301 51.739 53.050 -0.017 0.000 0.918 278 N CB 2.544 41.034 38.487 0.006 0.000 1.215 278 N HN -0.376 8.094 8.380 0.011 -0.084 0.500 279 L N 2.707 123.872 121.223 -0.096 0.000 2.357 279 L HA 0.368 4.783 4.340 -0.155 -0.167 0.273 279 L C -1.155 175.689 176.870 -0.044 0.000 1.080 279 L CA -0.785 53.981 54.840 -0.125 0.000 0.803 279 L CB 1.671 43.621 42.059 -0.181 0.000 1.174 279 L HN 0.176 8.353 8.230 -0.087 0.000 0.443 280 A N 1.600 124.415 122.820 -0.008 0.000 3.030 280 A HA 0.470 4.794 4.320 0.007 0.000 0.335 280 A C -0.496 177.112 177.584 0.041 0.000 1.089 280 A CA -1.215 50.832 52.037 0.016 0.000 0.807 280 A CB 0.259 19.271 19.000 0.020 0.000 1.099 280 A HN -0.061 8.164 8.150 0.001 -0.075 0.474 281 L N 1.178 122.429 121.223 0.046 0.000 2.472 281 L HA -0.185 4.221 4.340 0.111 0.000 0.273 281 L C -0.187 176.720 176.870 0.063 0.000 1.254 281 L CA 0.706 55.593 54.840 0.078 0.000 0.823 281 L CB 0.553 42.660 42.059 0.079 0.000 1.096 281 L HN 0.035 8.282 8.230 0.028 0.000 0.521 282 N N -0.970 117.773 118.700 0.072 0.000 2.269 282 N HA 0.161 4.926 4.740 0.040 0.000 0.304 282 N C 0.189 175.730 175.510 0.052 0.000 1.072 282 N CA -0.759 52.322 53.050 0.051 0.000 0.802 282 N CB 2.438 40.951 38.487 0.043 0.000 1.348 282 N HN -0.474 8.195 8.380 0.097 -0.231 0.484 283 G N 3.164 111.987 108.800 0.038 0.000 2.652 283 G HA2 -0.356 3.621 3.960 0.029 0.000 0.278 283 G HA3 -0.356 3.629 3.960 0.042 0.000 0.278 283 G C -0.633 174.288 174.900 0.036 0.000 1.263 283 G CA 1.076 46.198 45.100 0.036 0.000 0.966 283 G HN 0.555 8.864 8.290 0.032 0.000 0.544 284 S N 4.592 120.317 115.700 0.042 0.000 2.937 284 S HA 0.188 4.675 4.470 0.029 0.000 0.252 284 S C -0.032 174.594 174.600 0.043 0.000 1.022 284 S CA -0.814 57.407 58.200 0.035 0.000 1.079 284 S CB 1.115 64.333 63.200 0.029 0.000 1.035 284 S HN 0.098 8.438 8.310 0.050 0.000 0.594 285 Q N 2.077 121.914 119.800 0.063 0.000 2.414 285 Q HA -0.274 4.112 4.340 0.077 0.000 0.288 285 Q C -0.717 175.306 176.000 0.040 0.000 1.086 285 Q CA 1.889 57.737 55.803 0.075 0.000 0.943 285 Q CB 0.671 29.489 28.738 0.133 0.000 1.282 285 Q HN -0.768 7.544 8.270 0.069 0.000 0.438 286 T N -3.534 111.030 114.554 0.016 0.000 2.841 286 T HA 0.244 4.592 4.350 -0.002 0.000 0.296 286 T C -1.991 172.687 174.700 -0.037 0.000 1.166 286 T CA -2.122 59.974 62.100 -0.007 0.000 1.007 286 T CB 2.427 71.291 68.868 -0.007 0.000 1.253 286 T HN -0.039 8.209 8.240 0.013 0.000 0.511 287 I N -0.130 120.416 120.570 -0.039 0.000 2.493 287 I HA 0.559 4.903 4.170 -0.083 -0.224 0.298 287 I C -0.283 175.808 176.117 -0.043 0.000 0.998 287 I CA -1.066 60.200 61.300 -0.057 0.000 1.137 287 I CB 2.904 40.869 38.000 -0.057 0.000 1.310 287 I HN 0.062 8.254 8.210 -0.029 0.000 0.445 288 Q N 3.900 123.676 119.800 -0.040 0.000 2.103 288 Q HA 0.140 4.471 4.340 -0.016 0.000 0.219 288 Q C -1.422 174.587 176.000 0.014 0.000 0.784 288 Q CA -0.296 55.496 55.803 -0.018 0.000 1.014 288 Q CB 2.902 31.623 28.738 -0.029 0.000 1.183 288 Q HN 0.284 8.523 8.270 -0.051 0.000 0.469 289 A N -0.634 122.200 122.820 0.024 0.000 2.594 289 A HA 0.357 4.751 4.320 0.123 0.000 0.295 289 A C -2.393 175.195 177.584 0.008 0.000 1.071 289 A CA -0.367 51.736 52.037 0.110 0.000 0.685 289 A CB 2.164 21.326 19.000 0.271 0.000 1.285 289 A HN -0.487 7.654 8.150 -0.015 0.000 0.405 290 S N -0.850 114.888 115.700 0.064 0.000 2.590 290 S HA 0.732 5.110 4.470 -0.524 -0.222 0.286 290 S C -1.026 173.615 174.600 0.069 0.000 1.147 290 S CA -0.434 57.674 58.200 -0.154 0.000 0.963 290 S CB 1.851 64.995 63.200 -0.094 0.000 1.124 290 S HN 0.039 8.491 8.310 0.238 0.000 0.458 291 W N 1.808 123.208 121.300 0.166 0.000 2.819 291 W HA 0.444 5.166 4.660 0.103 0.000 0.337 291 W C -1.278 175.370 176.519 0.214 0.000 1.077 291 W CA -1.200 56.231 57.345 0.144 0.000 1.226 291 W CB 1.797 31.326 29.460 0.115 0.000 1.419 291 W HN -0.084 7.448 8.180 -1.080 0.000 0.502 292 N N -1.409 117.498 118.700 0.346 0.000 2.925 292 N HA -0.490 4.400 4.740 0.250 0.000 0.244 292 N C -2.416 173.219 175.510 0.208 0.000 1.000 292 N CA 1.156 54.392 53.050 0.309 0.000 0.895 292 N CB -0.075 38.679 38.487 0.446 0.000 1.119 292 N HN 0.636 9.204 8.380 0.314 0.000 0.569 293 A N -5.704 117.152 122.820 0.061 0.000 2.586 293 A HA 0.058 4.387 4.320 -0.131 -0.088 0.298 293 A C -2.296 175.193 177.584 -0.158 0.000 1.013 293 A CA -0.328 51.617 52.037 -0.153 0.000 0.707 293 A CB 3.041 21.681 19.000 -0.599 0.000 1.276 293 A HN -0.680 7.469 8.150 0.085 0.052 0.414 294 N N 1.201 119.796 118.700 -0.174 0.000 2.437 294 N HA 0.193 4.881 4.740 -0.087 0.000 0.259 294 N C -1.589 173.831 175.510 -0.149 0.000 0.983 294 N CA -0.743 52.233 53.050 -0.124 0.000 0.937 294 N CB 1.801 40.231 38.487 -0.096 0.000 1.122 294 N HN -0.082 8.177 8.380 -0.201 0.000 0.499 295 V N 6.921 126.761 119.914 -0.124 0.000 2.288 295 V HA 0.346 4.539 4.120 -0.136 -0.154 0.266 295 V C -0.297 175.751 176.094 -0.077 0.000 1.048 295 V CA -1.390 60.841 62.300 -0.115 0.000 0.842 295 V CB -1.054 30.705 31.823 -0.106 0.000 1.064 295 V HN 0.516 8.647 8.190 -0.099 0.000 0.472 296 T N 4.621 119.132 114.554 -0.071 0.000 2.916 296 T HA 0.389 4.712 4.350 -0.045 0.000 0.292 296 T C -1.266 173.407 174.700 -0.045 0.000 1.055 296 T CA -2.129 59.940 62.100 -0.051 0.000 1.009 296 T CB 3.409 72.249 68.868 -0.048 0.000 1.118 296 T HN 0.102 8.293 8.240 -0.081 0.000 0.497 297 G N 1.051 109.831 108.800 -0.034 0.000 2.356 297 G HA2 0.014 3.958 3.960 -0.026 0.000 0.288 297 G HA3 0.014 3.956 3.960 -0.029 0.000 0.288 297 G C -2.370 172.517 174.900 -0.021 0.000 1.302 297 G CA -0.009 45.074 45.100 -0.028 0.000 0.887 297 G HN 0.006 8.277 8.290 -0.031 0.000 0.521 298 S N 0.033 115.723 115.700 -0.017 0.000 2.596 298 S HA 0.287 4.749 4.470 -0.012 0.000 0.270 298 S C -0.008 174.587 174.600 -0.009 0.000 1.155 298 S CA -0.114 58.079 58.200 -0.012 0.000 0.827 298 S CB 2.993 66.186 63.200 -0.011 0.000 1.130 298 S HN 0.214 8.514 8.310 -0.017 0.000 0.467 299 G N 2.062 110.859 108.800 -0.005 0.000 2.508 299 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.220 299 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.220 299 G C -0.389 174.511 174.900 0.000 0.000 1.287 299 G CA -0.350 44.749 45.100 -0.002 0.000 0.916 299 G HN 0.201 8.488 8.290 -0.005 0.000 0.574 300 S N 4.386 120.088 115.700 0.003 0.000 2.605 300 S HA 0.133 4.609 4.470 0.009 0.000 0.217 300 S C -0.690 173.913 174.600 0.004 0.000 0.958 300 S CA -0.162 58.042 58.200 0.007 0.000 0.919 300 S CB 0.507 63.713 63.200 0.010 0.000 0.780 300 S HN 0.121 8.433 8.310 0.002 0.000 0.507 301 T N -1.121 113.432 114.554 -0.002 0.000 2.916 301 T HA 0.460 4.926 4.350 -0.005 -0.119 0.292 301 T C -0.748 173.943 174.700 -0.016 0.000 1.064 301 T CA -1.681 60.415 62.100 -0.007 0.000 1.011 301 T CB 2.410 71.275 68.868 -0.005 0.000 1.152 301 T HN -0.867 7.284 8.240 -0.003 0.088 0.510 302 R N 0.329 120.813 120.500 -0.027 0.000 2.538 302 R HA 0.377 4.697 4.340 -0.033 0.000 0.292 302 R C -1.052 175.221 176.300 -0.045 0.000 1.008 302 R CA -1.115 54.962 56.100 -0.039 0.000 0.896 302 R CB 4.123 34.393 30.300 -0.050 0.000 1.187 302 R HN 0.332 8.586 8.270 -0.028 0.000 0.440 303 T N 5.794 120.322 114.554 -0.043 0.000 2.889 303 T HA 0.730 5.289 4.350 -0.028 -0.225 0.291 303 T C -0.874 173.787 174.700 -0.065 0.000 0.995 303 T CA -0.075 62.001 62.100 -0.041 0.000 1.092 303 T CB 0.948 69.794 68.868 -0.036 0.000 0.954 303 T HN 0.218 8.433 8.240 -0.040 0.000 0.506 304 V N 4.998 124.879 119.914 -0.055 0.000 2.709 304 V HA 0.896 5.153 4.120 -0.151 -0.227 0.308 304 V C -0.971 175.084 176.094 -0.065 0.000 1.062 304 V CA -2.445 59.790 62.300 -0.108 0.000 0.901 304 V CB 3.241 34.956 31.823 -0.180 0.000 1.003 304 V HN 0.173 8.354 8.190 -0.015 0.000 0.425 305 T N 1.954 116.402 114.554 -0.178 0.000 2.896 305 T HA 0.606 4.729 4.350 -0.378 0.000 0.297 305 T C -2.584 171.869 174.700 -0.412 0.000 1.108 305 T CA -3.457 58.461 62.100 -0.303 0.000 1.004 305 T CB 1.436 70.171 68.868 -0.223 0.000 1.159 305 T HN 0.002 8.120 8.240 -0.203 0.000 0.499 306 P HA 0.273 4.488 4.420 -0.342 0.000 0.277 306 P C -0.873 176.273 177.300 -0.257 0.000 1.240 306 P CA -0.728 62.089 63.100 -0.473 0.000 0.798 306 P CB 0.874 32.165 31.700 -0.682 0.000 0.979 307 N N 1.005 119.616 118.700 -0.148 0.000 2.238 307 N HA 0.012 4.686 4.740 -0.109 0.000 0.235 307 N C 0.434 175.907 175.510 -0.061 0.000 1.209 307 N CA -0.613 52.381 53.050 -0.093 0.000 0.879 307 N CB 0.373 38.828 38.487 -0.054 0.000 1.136 307 N HN 0.258 8.573 8.380 -0.108 0.000 0.517 308 G N -0.333 108.426 108.800 -0.069 0.000 2.255 308 G HA2 -0.199 3.734 3.960 -0.045 0.000 0.239 308 G HA3 -0.199 3.741 3.960 -0.033 0.000 0.239 308 G C -0.684 174.219 174.900 0.005 0.000 1.083 308 G CA 0.275 45.353 45.100 -0.036 0.000 0.826 308 G HN 0.397 8.562 8.290 -0.106 0.062 0.493 309 S N -1.859 113.859 115.700 0.029 0.000 3.056 309 S HA 0.181 4.686 4.470 0.059 0.000 0.255 309 S C -0.025 174.636 174.600 0.102 0.000 1.079 309 S CA 0.190 58.432 58.200 0.070 0.000 0.810 309 S CB 0.847 64.105 63.200 0.096 0.000 0.810 309 S HN 0.196 8.516 8.310 0.017 0.000 0.477 310 G N -0.366 108.517 108.800 0.137 0.000 2.341 310 G HA2 0.002 4.051 3.960 0.148 0.000 0.299 310 G HA3 0.002 4.075 3.960 0.188 0.000 0.299 310 G C -2.606 172.474 174.900 0.300 0.000 1.274 310 G CA 0.376 45.587 45.100 0.184 0.000 0.853 310 G HN -0.385 7.983 8.290 0.130 0.000 0.493 311 N N -1.526 117.383 118.700 0.349 0.000 2.177 311 N HA 0.145 5.404 4.740 0.866 0.000 0.218 311 N C -1.231 174.524 175.510 0.409 0.000 1.182 311 N CA -0.045 53.330 53.050 0.541 0.000 0.882 311 N CB 1.466 40.226 38.487 0.455 0.000 1.052 311 N HN 0.099 8.637 8.380 0.262 0.000 0.519 312 T N 3.483 118.244 114.554 0.344 0.000 2.864 312 T HA 0.377 4.792 4.350 0.108 0.000 0.310 312 T C -1.351 173.540 174.700 0.318 0.000 1.040 312 T CA -0.077 62.156 62.100 0.221 0.000 0.977 312 T CB 0.586 69.538 68.868 0.140 0.000 0.976 312 T HN -0.762 7.615 8.240 0.330 0.062 0.459 313 F N 4.111 124.140 119.950 0.132 0.000 2.611 313 F HA 0.582 5.263 4.527 0.147 -0.065 0.324 313 F C -2.588 173.143 175.800 -0.114 0.000 1.061 313 F CA -2.886 55.136 58.000 0.038 0.000 0.954 313 F CB 2.336 41.336 39.000 0.000 0.000 1.301 313 F HN 0.282 8.444 8.300 -0.231 0.000 0.482 314 G N -2.840 105.546 108.800 -0.691 0.000 2.498 314 G HA2 0.641 4.454 3.960 -0.377 0.000 0.312 314 G HA3 0.641 4.474 3.960 -0.211 0.000 0.312 314 G C -2.615 171.457 174.900 -1.381 0.000 1.230 314 G CA -1.608 43.011 45.100 -0.801 0.000 0.968 314 G HN -0.056 7.451 8.290 -1.305 0.000 0.481 315 V N -4.058 115.461 119.914 -0.657 0.000 2.925 315 V HA 0.782 4.660 4.120 -0.659 -0.153 0.311 315 V C -1.896 174.100 176.094 -0.164 0.000 1.104 315 V CA -3.351 58.686 62.300 -0.437 0.000 0.954 315 V CB 3.326 35.076 31.823 -0.121 0.000 1.022 315 V HN -0.149 7.886 8.190 -0.258 0.000 0.427 316 T N 6.914 121.413 114.554 -0.091 0.000 2.756 316 T HA 0.260 4.607 4.350 -0.004 0.000 0.290 316 T C -1.092 173.495 174.700 -0.188 0.000 0.985 316 T CA -0.176 61.902 62.100 -0.037 0.000 0.955 316 T CB 0.342 69.254 68.868 0.072 0.000 0.930 316 T HN -0.146 8.025 8.240 -0.115 0.000 0.451 317 V N 6.979 126.623 119.914 -0.449 0.000 2.713 317 V HA 0.768 4.942 4.120 -0.257 -0.208 0.307 317 V C -0.946 174.839 176.094 -0.514 0.000 1.052 317 V CA -2.121 59.867 62.300 -0.519 0.000 0.967 317 V CB 2.240 33.638 31.823 -0.708 0.000 1.019 317 V HN -0.055 7.765 8.190 -0.617 0.000 0.459 318 M N 3.494 122.969 119.600 -0.209 0.000 2.423 318 M HA 0.225 4.661 4.480 -0.073 0.000 0.335 318 M C 0.156 176.512 176.300 0.093 0.000 1.177 318 M CA -0.459 54.805 55.300 -0.061 0.000 1.038 318 M CB 2.176 34.763 32.600 -0.022 0.000 1.641 318 M HN -0.030 8.181 8.290 -0.132 0.000 0.455 319 K N 1.726 122.230 120.400 0.174 0.000 1.963 319 K HA -0.216 4.539 4.320 0.365 -0.216 0.216 319 K C 1.296 177.985 176.600 0.148 0.000 1.045 319 K CA 2.007 58.436 56.287 0.237 0.000 0.954 319 K CB 0.115 32.733 32.500 0.197 0.000 0.732 319 K HN -0.242 8.094 8.250 0.142 0.000 0.442 320 N N -5.229 113.530 118.700 0.099 0.000 2.741 320 N HA -0.237 4.536 4.740 0.055 0.000 0.251 320 N C -0.561 174.990 175.510 0.067 0.000 1.112 320 N CA 0.615 53.707 53.050 0.069 0.000 0.750 320 N CB -1.361 37.163 38.487 0.061 0.000 1.119 320 N HN 0.225 8.661 8.380 0.094 0.000 0.561 321 G N -7.416 101.429 108.800 0.074 0.000 2.148 321 G HA2 -0.299 3.692 3.960 0.051 0.000 0.203 321 G HA3 -0.299 3.690 3.960 0.048 0.000 0.203 321 G C -1.184 173.753 174.900 0.062 0.000 0.993 321 G CA -0.383 44.752 45.100 0.058 0.000 0.661 321 G HN 0.071 8.376 8.290 0.087 0.037 0.518 322 S N 0.200 115.954 115.700 0.091 0.000 2.549 322 S HA 0.357 4.854 4.470 0.044 0.000 0.280 322 S C -1.290 173.363 174.600 0.089 0.000 1.109 322 S CA -0.467 57.782 58.200 0.082 0.000 0.905 322 S CB 3.020 66.285 63.200 0.108 0.000 1.081 322 S HN -0.694 7.498 8.310 0.117 0.189 0.477 323 S N 2.449 118.130 115.700 -0.031 0.000 2.960 323 S HA 0.149 4.506 4.470 -0.188 0.000 0.256 323 S C -1.472 172.865 174.600 -0.437 0.000 1.017 323 S CA 0.381 58.462 58.200 -0.198 0.000 1.144 323 S CB 1.919 65.055 63.200 -0.106 0.000 1.109 323 S HN 0.290 8.575 8.310 -0.041 0.000 0.638 324 T N 4.683 119.060 114.554 -0.295 0.000 2.743 324 T HA 0.216 4.383 4.350 -0.304 0.000 0.292 324 T C -0.242 174.304 174.700 -0.256 0.000 0.972 324 T CA -0.201 61.741 62.100 -0.263 0.000 0.967 324 T CB 0.888 69.692 68.868 -0.107 0.000 0.926 324 T HN -0.527 7.625 8.240 -0.147 0.000 0.459 325 T N 6.289 120.645 114.554 -0.330 0.000 2.854 325 T HA -0.121 4.386 4.350 0.261 0.000 0.336 325 T C -1.289 173.512 174.700 0.168 0.000 1.095 325 T CA -1.157 60.959 62.100 0.026 0.000 1.118 325 T CB -1.015 67.886 68.868 0.055 0.000 1.025 325 T HN -0.065 7.934 8.240 -0.401 0.000 0.549 326 P HA -0.027 4.492 4.420 0.165 0.000 0.277 326 P C -1.845 175.609 177.300 0.256 0.000 1.271 326 P CA -1.170 62.073 63.100 0.239 0.000 0.795 326 P CB 1.259 33.080 31.700 0.201 0.000 1.101 327 A N -1.106 121.806 122.820 0.153 0.000 2.271 327 A HA 0.232 4.671 4.320 0.197 0.000 0.317 327 A C -1.597 176.055 177.584 0.112 0.000 1.245 327 A CA -1.265 50.860 52.037 0.147 0.000 0.857 327 A CB 1.435 20.482 19.000 0.078 0.000 1.175 327 A HN -0.166 8.045 8.150 0.102 0.000 0.512 328 A N 3.894 126.833 122.820 0.198 0.000 2.312 328 A HA 0.898 5.367 4.320 -0.054 -0.182 0.328 328 A C -0.633 176.989 177.584 0.063 0.000 1.158 328 A CA -1.640 50.433 52.037 0.060 0.000 0.821 328 A CB 2.116 21.177 19.000 0.103 0.000 1.170 328 A HN 0.222 8.583 8.150 0.351 0.000 0.490 329 T N -1.639 112.930 114.554 0.025 0.000 2.928 329 T HA 0.166 4.532 4.350 0.027 0.000 0.296 329 T C -0.972 173.745 174.700 0.029 0.000 1.000 329 T CA -1.432 60.684 62.100 0.027 0.000 0.989 329 T CB 1.691 70.576 68.868 0.028 0.000 1.005 329 T HN -0.377 7.956 8.240 0.005 -0.090 0.442 330 c N 6.814 125.426 118.600 0.021 0.000 2.394 330 c HA 0.135 4.905 4.570 0.088 -0.148 0.362 330 c C -0.487 173.658 174.090 0.092 0.000 1.268 330 c CA -0.923 55.439 56.329 0.055 0.000 1.828 330 c CB -0.978 41.535 42.510 0.006 0.000 2.442 330 c HN 0.638 8.874 8.230 0.010 0.000 0.549 331 A N 9.552 132.450 122.820 0.131 0.000 2.310 331 A HA 0.237 4.603 4.320 0.077 0.000 0.304 331 A C -1.824 175.827 177.584 0.112 0.000 1.231 331 A CA -0.536 51.559 52.037 0.098 0.000 0.799 331 A CB 1.793 20.837 19.000 0.072 0.000 1.162 331 A HN -0.011 8.205 8.150 0.184 0.044 0.486 332 G N 2.411 111.267 108.800 0.094 0.000 2.770 332 G HA2 0.234 4.234 3.960 0.066 0.000 0.298 332 G HA3 0.234 4.258 3.960 0.107 0.000 0.298 332 G C -1.235 173.698 174.900 0.055 0.000 1.534 332 G CA -0.066 45.083 45.100 0.082 0.000 1.046 332 G HN 0.061 8.399 8.290 0.081 0.000 0.548 333 S N 0.000 115.723 115.700 0.038 0.000 2.498 333 S HA 0.000 4.489 4.470 0.031 0.000 0.327 333 S CA 0.000 58.217 58.200 0.028 0.000 1.107 333 S CB 0.000 63.213 63.200 0.021 0.000 0.593 333 S HN 0.000 8.331 8.310 0.035 0.000 0.517