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 1uta_1_A DATA FIRST_RESID 243 DATA SEQUENCE KDERRWMVQC GSFRGAEQAE TVRAQLAFEG FDSKITTNNG WNRVVIGPVK DATA SEQUENCE GKENADSTLN RLKMAGHTNC IRLAAGG 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 243 K HA 0.000 4.314 4.320 -0.010 0.000 0.000 243 K C 0.000 176.590 176.600 -0.016 0.000 0.000 243 K CA 0.000 56.280 56.287 -0.011 0.000 0.000 243 K CB 0.000 32.493 32.500 -0.012 0.000 0.000 244 D N 2.235 122.624 120.400 -0.017 0.000 6.013 244 D HA -0.128 4.499 4.640 -0.023 0.000 0.242 244 D C -0.743 175.543 176.300 -0.023 0.000 1.609 244 D CA 0.542 54.527 54.000 -0.025 0.000 1.473 244 D CB 0.627 41.405 40.800 -0.037 0.000 0.711 244 D HN 0.047 8.409 8.370 -0.014 0.000 0.388 245 E N -0.211 119.980 120.200 -0.016 0.000 2.349 245 E HA -0.084 4.262 4.350 -0.006 0.000 0.201 245 E C -0.457 176.136 176.600 -0.011 0.000 1.087 245 E CA -0.625 55.772 56.400 -0.007 0.000 1.128 245 E CB -0.360 29.344 29.700 0.007 0.000 1.188 245 E HN 0.193 8.545 8.360 -0.014 0.000 0.445 246 R N -2.617 117.855 120.500 -0.047 0.000 1.238 246 R HA -0.387 3.862 4.340 -0.153 0.000 0.414 246 R C -1.341 174.905 176.300 -0.091 0.000 1.344 246 R CA 0.808 56.849 56.100 -0.099 0.000 1.242 246 R CB 0.103 30.362 30.300 -0.067 0.000 3.546 246 R HN 0.077 8.215 8.270 -0.052 0.100 0.491 247 R N 1.332 121.712 120.500 -0.199 0.000 2.905 247 R HA 0.276 4.755 4.340 0.034 -0.119 0.260 247 R C -2.124 174.014 176.300 -0.269 0.000 1.086 247 R CA -1.492 54.545 56.100 -0.106 0.000 0.978 247 R CB 3.470 33.743 30.300 -0.046 0.000 1.215 247 R HN 0.091 8.186 8.270 -0.292 0.000 0.480 248 W N -3.160 118.150 121.300 0.017 0.000 3.003 248 W HA 0.422 5.093 4.660 0.019 0.000 0.362 248 W C -1.497 175.034 176.519 0.021 0.000 1.213 248 W CA -0.601 56.757 57.345 0.020 0.000 1.157 248 W CB 4.772 34.248 29.460 0.026 0.000 1.493 248 W HN 0.740 8.957 8.180 0.216 0.093 0.589 249 M N -2.263 117.605 119.600 0.447 0.000 3.488 249 M HA 0.202 4.793 4.480 0.183 0.000 0.383 249 M C -1.141 175.285 176.300 0.210 0.000 1.561 249 M CA -0.063 55.380 55.300 0.238 0.000 0.689 249 M CB 1.296 33.991 32.600 0.158 0.000 2.826 249 M HN 0.334 9.059 8.290 0.724 0.000 0.463 250 V N 1.828 121.829 119.914 0.145 0.000 3.098 250 V HA -0.344 3.854 4.120 0.000 -0.077 0.298 250 V C -0.516 175.605 176.094 0.046 0.000 1.200 250 V CA 1.744 64.068 62.300 0.041 0.000 1.321 250 V CB 0.284 32.100 31.823 -0.011 0.000 0.947 250 V HN 0.023 8.302 8.190 0.148 0.000 0.513 251 Q N 3.756 123.570 119.800 0.024 0.000 3.761 251 Q HA 0.265 4.824 4.340 -0.001 -0.220 0.206 251 Q C -0.778 175.223 176.000 0.001 0.000 0.900 251 Q CA -0.729 55.083 55.803 0.015 0.000 0.737 251 Q CB 1.066 29.828 28.738 0.040 0.000 1.454 251 Q HN 0.272 8.543 8.270 0.002 0.000 0.448 252 C N 3.212 122.502 119.300 -0.017 0.000 3.585 252 C HA -0.030 4.547 4.460 0.034 -0.097 0.575 252 C C 0.882 175.874 174.990 0.004 0.000 1.068 252 C CA -0.800 58.215 59.018 -0.005 0.000 1.113 252 C CB -2.115 25.590 27.740 -0.058 0.000 1.381 252 C HN -0.103 8.046 8.230 -0.027 0.065 0.635 253 G N 4.306 113.107 108.800 0.001 0.000 2.522 253 G HA2 -0.447 3.621 3.960 0.024 0.000 0.436 253 G HA3 -0.447 3.622 3.960 -0.030 -0.127 0.436 253 G C -2.379 172.357 174.900 -0.273 0.000 1.353 253 G CA 0.915 45.989 45.100 -0.043 0.000 0.917 253 G HN 0.446 8.750 8.290 0.016 -0.005 0.527 254 S N 0.307 115.797 115.700 -0.349 0.000 2.614 254 S HA 0.714 4.787 4.470 -0.944 -0.169 0.288 254 S C -0.833 173.360 174.600 -0.678 0.000 1.137 254 S CA -1.350 56.518 58.200 -0.552 0.000 0.992 254 S CB 2.865 66.080 63.200 0.025 0.000 1.026 254 S HN -0.126 8.032 8.310 -0.255 0.000 0.486 255 F N 1.331 121.191 119.950 -0.150 0.000 2.492 255 F HA 0.349 4.512 4.527 -0.608 0.000 0.327 255 F C 1.042 176.959 175.800 0.195 0.000 1.079 255 F CA -2.561 55.327 58.000 -0.186 0.000 0.967 255 F CB 1.708 40.666 39.000 -0.071 0.000 1.169 255 F HN -0.464 6.986 8.300 -1.418 0.000 0.472 256 R N 2.556 123.353 120.500 0.495 0.000 2.280 256 R HA -0.219 4.487 4.340 0.610 0.000 0.207 256 R C 1.072 177.558 176.300 0.309 0.000 1.043 256 R CA 1.598 58.039 56.100 0.569 0.000 1.006 256 R CB 0.077 30.751 30.300 0.623 0.000 0.885 256 R HN 0.561 8.972 8.270 0.235 0.000 0.467 257 G N -1.427 107.547 108.800 0.290 0.000 3.084 257 G HA2 -0.042 4.041 3.960 0.205 0.000 0.254 257 G HA3 -0.042 4.010 3.960 0.154 0.000 0.254 257 G C -0.450 174.569 174.900 0.197 0.000 0.834 257 G CA -0.691 44.536 45.100 0.211 0.000 1.999 257 G HN -0.041 8.385 8.290 0.349 0.074 0.611 258 A N 2.909 125.824 122.820 0.159 0.000 1.985 258 A HA -0.404 3.982 4.320 0.110 0.000 0.223 258 A C 1.667 179.304 177.584 0.088 0.000 1.189 258 A CA 3.269 55.372 52.037 0.110 0.000 0.658 258 A CB -0.162 18.885 19.000 0.079 0.000 0.820 258 A HN 0.458 8.620 8.150 0.164 0.086 0.464 259 E N -3.454 116.795 120.200 0.082 0.000 2.086 259 E HA -0.327 4.050 4.350 0.044 0.000 0.190 259 E C 2.174 178.814 176.600 0.067 0.000 0.975 259 E CA 2.790 59.224 56.400 0.057 0.000 0.813 259 E CB -0.457 29.266 29.700 0.039 0.000 0.768 259 E HN 0.342 8.727 8.360 0.088 0.027 0.457 260 Q N -1.402 118.454 119.800 0.094 0.000 2.230 260 Q HA -0.244 4.129 4.340 0.056 0.000 0.202 260 Q C 2.352 178.468 176.000 0.193 0.000 0.963 260 Q CA 2.764 58.627 55.803 0.100 0.000 0.866 260 Q CB -0.507 28.274 28.738 0.071 0.000 0.931 260 Q HN 0.174 8.422 8.270 0.102 0.084 0.452 261 A N 0.560 123.538 122.820 0.263 0.000 1.854 261 A HA -0.264 4.383 4.320 0.544 0.000 0.214 261 A C 1.318 178.975 177.584 0.122 0.000 1.192 261 A CA 3.469 55.680 52.037 0.289 0.000 0.611 261 A CB -0.638 18.457 19.000 0.158 0.000 0.832 261 A HN 1.143 9.177 8.150 0.218 0.246 0.442 262 E N -1.704 118.540 120.200 0.073 0.000 2.077 262 E HA -0.335 4.024 4.350 0.015 0.000 0.193 262 E C 2.008 178.622 176.600 0.024 0.000 0.989 262 E CA 3.037 59.456 56.400 0.031 0.000 0.800 262 E CB -0.102 29.612 29.700 0.023 0.000 0.746 262 E HN -0.366 8.043 8.360 0.083 0.000 0.452 263 T N 1.758 116.330 114.554 0.031 0.000 2.915 263 T HA -0.247 4.095 4.350 -0.014 0.000 0.269 263 T C 1.940 176.646 174.700 0.010 0.000 1.071 263 T CA 3.804 65.907 62.100 0.005 0.000 1.132 263 T CB -0.637 68.228 68.868 -0.005 0.000 0.878 263 T HN 0.153 8.314 8.240 0.049 0.109 0.479 264 V N 2.932 122.883 119.914 0.061 0.000 2.343 264 V HA -0.472 3.678 4.120 0.050 0.000 0.247 264 V C 1.152 177.231 176.094 -0.026 0.000 1.051 264 V CA 4.020 66.363 62.300 0.071 0.000 1.036 264 V CB -0.474 31.510 31.823 0.268 0.000 0.654 264 V HN 0.034 8.033 8.190 0.097 0.249 0.451 265 R N 0.470 120.957 120.500 -0.022 0.000 2.070 265 R HA -0.454 3.825 4.340 -0.102 0.000 0.233 265 R C 2.126 178.385 176.300 -0.068 0.000 1.137 265 R CA 3.951 60.012 56.100 -0.064 0.000 0.945 265 R CB -0.466 29.811 30.300 -0.039 0.000 0.845 265 R HN -0.209 7.978 8.270 0.012 0.090 0.430 266 A N -1.877 120.926 122.820 -0.028 0.000 1.969 266 A HA -0.296 4.035 4.320 0.018 0.000 0.218 266 A C 2.247 179.852 177.584 0.035 0.000 1.169 266 A CA 2.796 54.837 52.037 0.006 0.000 0.635 266 A CB -0.539 18.464 19.000 0.004 0.000 0.810 266 A HN -0.545 7.592 8.150 -0.020 0.000 0.445 267 Q N -0.965 118.827 119.800 -0.014 0.000 2.046 267 Q HA -0.274 4.102 4.340 0.060 0.000 0.200 267 Q C 2.536 178.532 176.000 -0.005 0.000 0.975 267 Q CA 3.044 58.861 55.803 0.024 0.000 0.836 267 Q CB -0.118 28.622 28.738 0.004 0.000 0.896 267 Q HN 0.323 8.359 8.270 -0.033 0.214 0.428 268 L N -0.768 120.262 121.223 -0.322 0.000 2.079 268 L HA -0.356 2.807 4.340 -1.962 0.000 0.210 268 L C 1.852 178.396 176.870 -0.543 0.000 1.081 268 L CA 3.921 58.095 54.840 -1.109 0.000 0.752 268 L CB -0.282 41.079 42.059 -1.163 0.000 0.896 268 L HN 0.758 8.716 8.230 -0.250 0.122 0.433 269 A N -2.617 120.094 122.820 -0.183 0.000 2.072 269 A HA -0.055 4.409 4.320 -0.026 -0.160 0.216 269 A C 1.293 178.932 177.584 0.091 0.000 1.156 269 A CA 2.008 54.031 52.037 -0.023 0.000 0.701 269 A CB -0.329 18.663 19.000 -0.012 0.000 0.816 269 A HN -0.435 7.609 8.150 -0.159 0.011 0.458 270 F N -1.710 118.235 119.950 -0.008 0.000 2.473 270 F HA -0.132 4.412 4.527 0.028 0.000 0.294 270 F C 1.155 177.005 175.800 0.084 0.000 1.103 270 F CA 1.684 59.703 58.000 0.032 0.000 1.442 270 F CB 0.933 39.944 39.000 0.019 0.000 1.097 270 F HN -0.172 8.019 8.300 0.221 0.241 0.547 271 E N -1.748 118.692 120.200 0.399 0.000 2.299 271 E HA 0.010 4.552 4.350 0.319 0.000 0.193 271 E C 0.049 176.808 176.600 0.265 0.000 0.998 271 E CA 1.207 57.838 56.400 0.385 0.000 0.851 271 E CB 1.035 31.085 29.700 0.584 0.000 0.795 271 E HN 0.354 8.838 8.360 0.377 0.102 0.492 272 G N -2.505 106.487 108.800 0.321 0.000 2.174 272 G HA2 -0.191 3.845 3.960 0.127 0.000 0.140 272 G HA3 -0.191 3.832 3.960 0.105 0.000 0.140 272 G C -0.947 174.158 174.900 0.341 0.000 1.031 272 G CA -0.241 44.987 45.100 0.212 0.000 0.728 272 G HN -0.611 7.852 8.290 0.336 0.028 0.496 273 F N -3.153 116.806 119.950 0.014 0.000 2.971 273 F HA 0.432 4.962 4.527 0.004 0.000 0.373 273 F C -2.655 173.157 175.800 0.021 0.000 1.288 273 F CA -3.599 54.408 58.000 0.011 0.000 1.204 273 F CB 0.110 39.112 39.000 0.003 0.000 1.852 273 F HN 0.237 8.768 8.300 0.540 0.093 0.624 274 D N 2.550 122.969 120.400 0.032 0.000 2.422 274 D HA -0.177 4.482 4.640 -0.084 -0.069 0.283 274 D C 0.059 176.321 176.300 -0.064 0.000 1.428 274 D CA 1.349 55.324 54.000 -0.041 0.000 1.117 274 D CB -1.213 39.587 40.800 0.001 0.000 1.120 274 D HN 0.101 8.523 8.370 0.087 0.000 0.543 275 S N 1.855 117.460 115.700 -0.157 0.000 2.707 275 S HA 0.372 4.805 4.470 -0.061 0.000 0.276 275 S C -1.128 173.423 174.600 -0.083 0.000 1.179 275 S CA -0.677 57.450 58.200 -0.121 0.000 0.992 275 S CB 1.439 64.518 63.200 -0.201 0.000 1.030 275 S HN -0.367 7.787 8.310 -0.260 0.000 0.554 276 K N 1.001 121.364 120.400 -0.061 0.000 2.579 276 K HA 0.373 4.664 4.320 -0.048 0.000 0.250 276 K C -1.175 175.390 176.600 -0.058 0.000 0.952 276 K CA -1.522 54.737 56.287 -0.047 0.000 0.857 276 K CB 2.369 34.854 32.500 -0.026 0.000 1.123 276 K HN 0.769 8.835 8.250 -0.056 0.150 0.433 277 I N 0.241 120.772 120.570 -0.065 0.000 2.797 277 I HA 0.829 5.089 4.170 -0.109 -0.155 0.310 277 I C -0.499 175.578 176.117 -0.066 0.000 0.990 277 I CA -1.841 59.408 61.300 -0.085 0.000 1.228 277 I CB 1.944 39.891 38.000 -0.088 0.000 1.406 277 I HN 0.317 8.493 8.210 -0.057 0.000 0.534 278 T N -1.289 113.218 114.554 -0.079 0.000 4.063 278 T HA 0.184 4.508 4.350 -0.044 0.000 0.430 278 T C -0.911 173.756 174.700 -0.055 0.000 1.293 278 T CA -0.684 61.384 62.100 -0.053 0.000 1.109 278 T CB 1.434 70.279 68.868 -0.037 0.000 1.320 278 T HN 0.934 9.002 8.240 -0.113 0.104 0.456 279 T N 6.085 120.615 114.554 -0.040 0.000 2.900 279 T HA 0.038 4.674 4.350 -0.023 -0.299 0.307 279 T C -0.059 174.630 174.700 -0.018 0.000 1.065 279 T CA 0.848 62.933 62.100 -0.026 0.000 1.105 279 T CB 0.524 69.380 68.868 -0.021 0.000 0.979 279 T HN 0.141 8.360 8.240 -0.035 0.000 0.544 280 N N 2.296 120.992 118.700 -0.006 0.000 2.493 280 N HA -0.035 4.695 4.740 -0.017 0.000 0.313 280 N C -0.036 175.475 175.510 0.002 0.000 0.648 280 N CA 1.819 54.865 53.050 -0.006 0.000 0.686 280 N CB 0.727 39.214 38.487 -0.001 0.000 2.364 280 N HN 0.018 8.403 8.380 0.009 0.000 1.326 281 N N 0.023 118.753 118.700 0.051 0.000 2.434 281 N HA 0.054 4.821 4.740 0.045 0.000 0.196 281 N C -0.340 175.157 175.510 -0.023 0.000 1.183 281 N CA 0.159 53.260 53.050 0.086 0.000 0.849 281 N CB 0.470 39.080 38.487 0.204 0.000 0.992 281 N HN 0.189 8.611 8.380 0.071 0.000 0.460 282 G N -3.416 105.303 108.800 -0.134 0.000 2.339 282 G HA2 -0.224 3.321 3.960 -0.691 0.000 0.209 282 G HA3 -0.224 3.562 3.960 -0.291 0.000 0.209 282 G C -1.423 173.240 174.900 -0.395 0.000 1.015 282 G CA -0.047 44.808 45.100 -0.408 0.000 0.635 282 G HN -0.083 8.057 8.290 -0.056 0.117 0.499 283 W N -2.030 119.235 121.300 -0.058 0.000 2.850 283 W HA 0.143 4.770 4.660 -0.056 0.000 0.349 283 W C -1.265 175.158 176.519 -0.159 0.000 1.133 283 W CA -3.714 53.581 57.345 -0.083 0.000 1.117 283 W CB 1.010 30.433 29.460 -0.062 0.000 1.442 283 W HN -1.039 7.194 8.180 0.218 0.078 0.575 284 N N 2.328 121.061 118.700 0.054 0.000 2.380 284 N HA -0.268 4.428 4.740 -0.073 0.000 0.292 284 N C -0.121 175.182 175.510 -0.344 0.000 1.302 284 N CA 0.850 53.822 53.050 -0.130 0.000 1.007 284 N CB 0.028 38.438 38.487 -0.128 0.000 1.408 284 N HN 0.078 8.535 8.380 0.128 0.000 0.487 285 R N 5.032 125.411 120.500 -0.202 0.000 2.489 285 R HA 0.014 4.279 4.340 -0.329 -0.122 0.287 285 R C -0.821 175.328 176.300 -0.251 0.000 1.053 285 R CA 0.853 56.815 56.100 -0.231 0.000 1.036 285 R CB 0.787 31.035 30.300 -0.087 0.000 0.966 285 R HN -0.148 7.995 8.270 -0.099 0.068 0.432 286 V N 4.886 124.625 119.914 -0.293 0.000 2.630 286 V HA 0.141 4.164 4.120 -0.162 0.000 0.305 286 V C -1.451 174.586 176.094 -0.096 0.000 1.046 286 V CA -2.303 59.884 62.300 -0.188 0.000 0.934 286 V CB 1.558 33.278 31.823 -0.171 0.000 1.003 286 V HN 0.968 8.839 8.190 -0.346 0.111 0.451 287 V N -1.589 118.288 119.914 -0.063 0.000 2.950 287 V HA 0.397 4.545 4.120 -0.010 -0.034 0.295 287 V C -1.750 174.335 176.094 -0.015 0.000 1.297 287 V CA -0.815 61.472 62.300 -0.022 0.000 0.962 287 V CB 3.221 35.040 31.823 -0.006 0.000 1.081 287 V HN 0.379 8.422 8.190 -0.073 0.102 0.432 288 I N 1.983 122.559 120.570 0.010 0.000 2.498 288 I HA 0.154 4.396 4.170 -0.005 -0.075 0.301 288 I C 0.283 176.425 176.117 0.041 0.000 0.984 288 I CA -1.687 59.624 61.300 0.018 0.000 1.204 288 I CB 1.766 39.791 38.000 0.041 0.000 1.362 288 I HN -0.638 7.586 8.210 0.024 0.000 0.471 289 G N 2.756 111.577 108.800 0.035 0.000 2.460 289 G HA2 -0.187 3.796 3.960 0.038 0.000 0.230 289 G HA3 -0.187 3.796 3.960 0.038 0.000 0.230 289 G C -1.937 173.005 174.900 0.070 0.000 1.248 289 G CA -0.777 44.350 45.100 0.044 0.000 0.863 289 G HN 0.130 8.433 8.290 0.023 0.000 0.549 290 P HA -0.194 4.512 4.420 0.126 -0.209 0.245 290 P C -0.776 176.594 177.300 0.116 0.000 1.123 290 P CA 0.429 63.588 63.100 0.099 0.000 0.853 290 P CB -0.637 31.104 31.700 0.068 0.000 0.786 291 V N 0.757 120.774 119.914 0.172 0.000 3.610 291 V HA 0.204 4.400 4.120 0.127 0.000 0.285 291 V C -0.223 176.011 176.094 0.234 0.000 1.012 291 V CA -2.722 59.685 62.300 0.178 0.000 0.975 291 V CB 1.083 33.001 31.823 0.158 0.000 1.247 291 V HN -0.094 8.143 8.190 0.209 0.078 0.424 292 K N -1.730 118.807 120.400 0.228 0.000 2.259 292 K HA 0.208 4.646 4.320 0.197 0.000 0.252 292 K C -0.609 176.223 176.600 0.387 0.000 0.936 292 K CA -1.018 55.408 56.287 0.231 0.000 0.810 292 K CB 2.641 35.217 32.500 0.127 0.000 1.143 292 K HN 0.096 8.454 8.250 0.180 0.000 0.427 293 G N 0.286 109.308 108.800 0.371 0.000 2.351 293 G HA2 0.152 4.269 3.960 0.262 0.000 0.287 293 G HA3 0.152 4.616 3.960 0.839 0.000 0.287 293 G C -1.092 173.950 174.900 0.237 0.000 1.159 293 G CA 0.286 45.658 45.100 0.454 0.000 0.929 293 G HN 0.317 8.645 8.290 0.179 0.069 0.435 294 K N 5.074 125.601 120.400 0.212 0.000 2.804 294 K HA 0.032 4.414 4.320 0.104 0.000 0.187 294 K C -0.881 175.764 176.600 0.074 0.000 2.305 294 K CA 1.351 57.706 56.287 0.114 0.000 1.426 294 K CB 0.969 33.518 32.500 0.081 0.000 2.580 294 K HN 0.094 8.494 8.250 0.251 0.000 0.527 295 E N -2.559 117.671 120.200 0.050 0.000 1.845 295 E HA 0.009 4.356 4.350 -0.005 0.000 0.211 295 E C 0.950 177.526 176.600 -0.039 0.000 1.033 295 E CA 1.238 57.638 56.400 -0.000 0.000 1.310 295 E CB 0.337 30.035 29.700 -0.003 0.000 4.050 295 E HN 0.121 8.520 8.360 0.065 0.000 0.920 296 N N 2.309 120.997 118.700 -0.019 0.000 2.025 296 N HA -0.345 4.362 4.740 -0.055 0.000 0.194 296 N C 1.715 177.170 175.510 -0.093 0.000 1.044 296 N CA 3.946 56.973 53.050 -0.038 0.000 0.851 296 N CB -0.583 37.911 38.487 0.011 0.000 1.036 296 N HN 0.282 8.672 8.380 0.016 0.000 0.422 297 A N -0.690 122.051 122.820 -0.132 0.000 1.908 297 A HA -0.368 3.826 4.320 -0.210 0.000 0.218 297 A C 1.727 179.098 177.584 -0.356 0.000 1.181 297 A CA 3.327 55.171 52.037 -0.322 0.000 0.627 297 A CB -0.620 17.924 19.000 -0.761 0.000 0.818 297 A HN -0.212 7.900 8.150 -0.063 0.000 0.445 298 D N -1.769 118.461 120.400 -0.283 0.000 2.123 298 D HA -0.233 4.248 4.640 -0.265 0.000 0.200 298 D C 2.854 179.049 176.300 -0.174 0.000 0.976 298 D CA 3.714 57.585 54.000 -0.215 0.000 0.831 298 D CB 0.007 40.736 40.800 -0.119 0.000 0.974 298 D HN -0.064 8.169 8.370 -0.216 0.007 0.469 299 S N 1.245 116.846 115.700 -0.164 0.000 2.383 299 S HA -0.323 4.045 4.470 -0.169 0.000 0.229 299 S C 1.799 176.212 174.600 -0.312 0.000 1.030 299 S CA 3.797 61.879 58.200 -0.197 0.000 1.002 299 S CB 0.076 63.172 63.200 -0.173 0.000 0.829 299 S HN 0.612 8.647 8.310 -0.142 0.190 0.467 300 T N 3.749 118.124 114.554 -0.298 0.000 2.737 300 T HA -0.352 3.427 4.350 -0.952 0.000 0.269 300 T C 1.353 175.931 174.700 -0.202 0.000 1.040 300 T CA 4.693 66.584 62.100 -0.348 0.000 1.142 300 T CB -0.172 68.725 68.868 0.050 0.000 0.861 300 T HN 0.350 8.255 8.240 -0.215 0.206 0.456 301 L N 1.249 122.398 121.223 -0.123 0.000 1.955 301 L HA -0.401 3.972 4.340 0.055 0.000 0.213 301 L C 1.460 178.297 176.870 -0.056 0.000 1.072 301 L CA 3.706 58.522 54.840 -0.040 0.000 0.755 301 L CB -0.261 41.754 42.059 -0.075 0.000 0.888 301 L HN -0.380 7.629 8.230 -0.161 0.124 0.432 302 N N -3.060 115.566 118.700 -0.124 0.000 2.223 302 N HA -0.329 4.357 4.740 -0.090 0.000 0.185 302 N C 2.403 177.817 175.510 -0.160 0.000 1.016 302 N CA 2.933 55.910 53.050 -0.123 0.000 0.863 302 N CB 0.073 38.487 38.487 -0.122 0.000 0.983 302 N HN -0.716 7.580 8.380 -0.141 0.000 0.429 303 R N 0.405 120.705 120.500 -0.332 0.000 2.115 303 R HA -0.151 4.004 4.340 -0.309 0.000 0.226 303 R C 2.557 178.823 176.300 -0.057 0.000 1.100 303 R CA 2.636 58.414 56.100 -0.537 0.000 0.980 303 R CB 0.013 29.397 30.300 -1.527 0.000 0.875 303 R HN 0.354 8.170 8.270 -0.386 0.223 0.445 304 L N -0.695 120.649 121.223 0.202 0.000 2.261 304 L HA -0.341 4.519 4.340 0.867 0.000 0.216 304 L C 1.027 178.062 176.870 0.276 0.000 1.114 304 L CA 3.309 58.488 54.840 0.566 0.000 0.777 304 L CB -0.148 42.255 42.059 0.574 0.000 0.910 304 L HN 0.584 8.588 8.230 0.010 0.232 0.440 305 K N -2.716 117.717 120.400 0.055 0.000 2.288 305 K HA -0.287 3.920 4.320 -0.188 0.000 0.201 305 K C 1.771 178.365 176.600 -0.009 0.000 1.048 305 K CA 2.516 58.761 56.287 -0.071 0.000 0.956 305 K CB -0.102 32.341 32.500 -0.095 0.000 0.746 305 K HN -0.744 7.359 8.250 0.029 0.164 0.461 306 M N -1.286 118.359 119.600 0.074 0.000 2.254 306 M HA -0.198 4.311 4.480 0.047 0.000 0.265 306 M C 0.856 177.227 176.300 0.118 0.000 1.066 306 M CA 2.030 57.389 55.300 0.099 0.000 1.123 306 M CB -0.210 32.481 32.600 0.151 0.000 1.388 306 M HN -0.024 8.129 8.290 0.102 0.197 0.425 307 A N -4.787 118.140 122.820 0.177 0.000 2.016 307 A HA -0.109 4.302 4.320 0.087 -0.038 0.217 307 A C -0.201 177.403 177.584 0.033 0.000 1.162 307 A CA 0.365 52.471 52.037 0.115 0.000 0.662 307 A CB 0.634 19.718 19.000 0.140 0.000 0.812 307 A HN -0.269 7.912 8.150 0.267 0.130 0.450 308 G N -1.845 106.947 108.800 -0.014 0.000 2.799 308 G HA2 -0.338 3.581 3.960 -0.069 0.000 0.271 308 G HA3 -0.338 3.535 3.960 -0.145 0.000 0.271 308 G C -1.746 173.057 174.900 -0.162 0.000 1.067 308 G CA 0.204 45.244 45.100 -0.099 0.000 1.251 308 G HN -0.522 7.635 8.290 0.003 0.136 0.560 309 H N 0.846 119.692 119.070 -0.372 0.000 2.977 309 H HA 0.324 4.472 4.556 -0.679 0.000 0.350 309 H C -1.918 172.994 175.328 -0.693 0.000 1.238 309 H CA -2.361 53.208 56.048 -0.799 0.000 1.124 309 H CB 2.792 31.646 29.762 -1.514 0.000 1.866 309 H HN -0.581 7.398 8.280 -0.502 0.000 0.550 310 T N 2.182 116.333 114.554 -0.672 0.000 2.864 310 T HA 0.160 4.245 4.350 -0.441 0.000 0.299 310 T C -1.554 173.151 174.700 0.008 0.000 1.011 310 T CA -0.229 61.674 62.100 -0.328 0.000 0.975 310 T CB 0.332 69.077 68.868 -0.205 0.000 0.962 310 T HN 0.145 7.828 8.240 -0.930 0.000 0.448 311 N N 1.922 120.660 118.700 0.063 0.000 4.098 311 N HA -0.279 4.511 4.740 0.083 0.000 0.278 311 N C -2.065 173.674 175.510 0.383 0.000 2.166 311 N CA 0.479 53.633 53.050 0.172 0.000 2.665 311 N CB -0.171 38.346 38.487 0.049 0.000 0.415 311 N HN 0.202 8.516 8.380 -0.111 0.000 0.545 312 C N -2.179 117.287 119.300 0.278 0.000 3.173 312 C HA 0.350 4.861 4.460 0.153 0.041 0.310 312 C C -2.091 172.956 174.990 0.094 0.000 1.306 312 C CA -1.779 57.360 59.018 0.201 0.000 1.426 312 C CB 3.824 31.727 27.740 0.273 0.000 1.800 312 C HN 0.118 8.454 8.230 0.177 0.000 0.470 313 I N -5.031 115.568 120.570 0.049 0.000 2.741 313 I HA 0.121 4.292 4.170 0.002 0.000 0.288 313 I C -1.965 174.140 176.117 -0.020 0.000 1.482 313 I CA -0.567 60.744 61.300 0.018 0.000 1.050 313 I CB 3.517 41.545 38.000 0.046 0.000 1.388 313 I HN -0.094 8.044 8.210 0.042 0.097 0.428 314 R N 3.339 123.766 120.500 -0.121 0.000 2.296 314 R HA 0.065 4.267 4.340 -0.231 0.000 0.323 314 R C -1.091 175.273 176.300 0.107 0.000 1.067 314 R CA -0.670 55.245 56.100 -0.308 0.000 0.946 314 R CB -0.302 29.361 30.300 -1.063 0.000 0.991 314 R HN 0.365 8.557 8.270 -0.128 0.000 0.448 315 L N 5.637 127.019 121.223 0.265 0.000 2.257 315 L HA 0.082 4.657 4.340 0.391 0.000 0.290 315 L C -1.490 175.745 176.870 0.609 0.000 1.044 315 L CA -0.938 54.139 54.840 0.395 0.000 0.810 315 L CB 2.557 44.734 42.059 0.197 0.000 1.193 315 L HN 0.264 8.545 8.230 0.143 0.035 0.425 316 A N 5.206 128.276 122.820 0.416 0.000 2.331 316 A HA 0.105 4.424 4.320 -0.003 0.000 0.283 316 A C -0.956 176.595 177.584 -0.055 0.000 1.142 316 A CA -0.625 51.339 52.037 -0.122 0.000 0.812 316 A CB 1.058 19.579 19.000 -0.798 0.000 1.074 316 A HN 0.164 8.540 8.150 0.377 0.000 0.497 317 A N 2.797 125.582 122.820 -0.059 0.000 2.425 317 A HA -0.154 4.172 4.320 0.009 0.000 0.242 317 A C 0.001 177.544 177.584 -0.068 0.000 1.077 317 A CA 0.671 52.689 52.037 -0.031 0.000 0.781 317 A CB 0.408 19.400 19.000 -0.013 0.000 1.020 317 A HN 0.028 8.132 8.150 -0.077 0.000 0.494 318 G N 0.257 109.035 108.800 -0.037 0.000 3.021 318 G HA2 -0.087 3.841 3.960 -0.053 0.000 0.243 318 G HA3 -0.087 3.845 3.960 -0.046 0.000 0.243 318 G C -0.931 173.956 174.900 -0.022 0.000 3.652 318 G CA -0.169 44.906 45.100 -0.041 0.000 0.499 318 G HN -0.030 8.250 8.290 -0.017 0.000 0.342 319 G N 0.000 108.790 108.800 -0.017 0.000 0.000 319 G HA2 0.000 nan 3.960 nan 0.000 0.000 319 G HA3 0.000 3.956 3.960 -0.007 0.000 0.000 319 G CA 0.000 45.094 45.100 -0.009 0.000 0.000 319 G HN 0.000 8.279 8.290 -0.019 0.000 0.000