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 2k6d_1_A DATA FIRST_RESID 267 DATA SEQUENCE KSKDYCKVIF PYEAQNDDEL TIKEGDIVTL INKDCIDVGW WEGELNGRRG DATA SEQUENCE VFPDNFVKLL PP 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 267 K HA 0.000 4.342 4.320 0.037 0.000 0.191 267 K C 0.000 176.619 176.600 0.031 0.000 0.988 267 K CA 0.000 56.316 56.287 0.048 0.000 0.838 267 K CB 0.000 32.549 32.500 0.081 0.000 1.064 268 S N 0.264 115.977 115.700 0.022 0.000 2.343 268 S HA -0.148 4.319 4.470 -0.004 0.000 0.219 268 S C -0.255 174.326 174.600 -0.032 0.000 1.033 268 S CA 1.241 59.440 58.200 -0.003 0.000 1.014 268 S CB 0.051 63.248 63.200 -0.005 0.000 0.915 268 S HN 0.007 8.338 8.310 0.035 0.000 0.435 269 K N 1.616 121.988 120.400 -0.046 0.000 2.109 269 K HA 0.126 4.351 4.320 -0.159 0.000 0.243 269 K C -1.283 175.215 176.600 -0.170 0.000 1.006 269 K CA -0.558 55.638 56.287 -0.152 0.000 0.917 269 K CB 0.855 33.211 32.500 -0.240 0.000 1.081 269 K HN -0.572 7.676 8.250 -0.002 0.000 0.468 270 D N 0.357 120.579 120.400 -0.296 0.000 2.256 270 D HA 0.225 4.831 4.640 -0.058 0.000 0.246 270 D C -0.825 175.232 176.300 -0.404 0.000 1.042 270 D CA -0.487 53.388 54.000 -0.208 0.000 0.841 270 D CB 1.659 42.382 40.800 -0.129 0.000 1.223 270 D HN 0.237 8.388 8.370 -0.365 0.000 0.470 271 Y N 1.084 121.395 120.300 0.018 0.000 2.341 271 Y HA 0.164 4.734 4.550 0.033 0.000 0.337 271 Y C -0.150 175.797 175.900 0.079 0.000 1.014 271 Y CA -0.089 58.034 58.100 0.039 0.000 1.111 271 Y CB 1.910 40.388 38.460 0.030 0.000 1.194 271 Y HN 0.237 8.622 8.280 0.175 0.000 0.462 272 C N 2.602 122.041 119.300 0.233 0.000 2.498 272 C HA 0.352 4.934 4.460 0.203 0.000 0.316 272 C C -1.769 173.338 174.990 0.195 0.000 1.209 272 C CA -0.976 58.176 59.018 0.224 0.000 1.518 272 C CB 3.426 31.349 27.740 0.305 0.000 2.147 272 C HN 0.968 9.337 8.230 0.231 0.000 0.483 273 K N 3.401 123.893 120.400 0.153 0.000 2.172 273 K HA 0.207 4.591 4.320 0.107 0.000 0.276 273 K C -1.782 174.886 176.600 0.114 0.000 1.013 273 K CA -0.600 55.756 56.287 0.115 0.000 0.913 273 K CB 1.598 34.151 32.500 0.088 0.000 1.055 273 K HN 0.205 8.544 8.250 0.148 0.000 0.461 274 V N 6.121 126.089 119.914 0.090 0.000 2.333 274 V HA 0.138 4.342 4.120 0.140 0.000 0.274 274 V C 0.220 176.381 176.094 0.113 0.000 1.028 274 V CA -0.597 61.768 62.300 0.107 0.000 0.851 274 V CB -0.234 31.628 31.823 0.065 0.000 1.000 274 V HN 0.418 8.649 8.190 0.068 0.000 0.456 275 I N 3.655 124.319 120.570 0.156 0.000 2.500 275 I HA -0.087 4.131 4.170 0.081 0.000 0.252 275 I C -0.555 175.662 176.117 0.167 0.000 1.142 275 I CA 1.810 63.200 61.300 0.150 0.000 1.451 275 I CB 0.647 38.760 38.000 0.188 0.000 1.093 275 I HN -0.255 8.058 8.210 0.173 0.000 0.430 276 F N 1.612 121.597 119.950 0.058 0.000 2.291 276 F HA 0.294 4.834 4.527 0.022 0.000 0.368 276 F C -2.308 173.605 175.800 0.190 0.000 1.085 276 F CA -2.498 55.551 58.000 0.080 0.000 1.165 276 F CB 0.880 39.872 39.000 -0.013 0.000 1.429 276 F HN -0.508 8.041 8.300 0.415 0.000 0.503 277 P HA -0.018 4.484 4.420 0.136 0.000 0.275 277 P C -1.971 175.412 177.300 0.139 0.000 1.227 277 P CA -0.119 63.054 63.100 0.123 0.000 0.781 277 P CB 0.688 32.409 31.700 0.034 0.000 0.906 278 Y N 3.667 124.000 120.300 0.055 0.000 2.861 278 Y HA 0.167 4.775 4.550 0.096 0.000 0.370 278 Y C -1.404 174.504 175.900 0.013 0.000 1.249 278 Y CA -1.873 56.245 58.100 0.030 0.000 1.306 278 Y CB 3.074 41.484 38.460 -0.083 0.000 1.503 278 Y HN -0.034 8.373 8.280 0.211 0.000 0.750 279 E N -1.596 118.854 120.200 0.417 0.000 2.363 279 E HA 0.097 4.523 4.350 0.127 0.000 0.281 279 E C -1.594 175.069 176.600 0.105 0.000 0.953 279 E CA -0.435 56.081 56.400 0.194 0.000 0.778 279 E CB 1.776 31.577 29.700 0.168 0.000 1.220 279 E HN -0.217 8.549 8.360 0.676 0.000 0.431 280 A N 5.482 128.332 122.820 0.050 0.000 2.453 280 A HA -0.235 4.085 4.320 -0.001 0.000 0.293 280 A C -0.029 177.553 177.584 -0.004 0.000 1.022 280 A CA 1.713 53.759 52.037 0.014 0.000 1.078 280 A CB -0.352 18.661 19.000 0.021 0.000 0.846 280 A HN 0.655 8.837 8.150 0.054 0.000 0.473 281 Q N 2.333 122.096 119.800 -0.062 0.000 2.165 281 Q HA -0.133 4.183 4.340 -0.040 0.000 0.197 281 Q C -0.053 175.923 176.000 -0.040 0.000 0.952 281 Q CA 1.036 56.791 55.803 -0.080 0.000 0.848 281 Q CB 0.728 29.343 28.738 -0.205 0.000 0.931 281 Q HN 0.499 8.712 8.270 -0.095 0.000 0.470 282 N N -4.088 114.592 118.700 -0.033 0.000 2.972 282 N HA 0.136 4.869 4.740 -0.011 0.000 0.262 282 N C -1.346 174.160 175.510 -0.006 0.000 1.478 282 N CA -0.509 52.532 53.050 -0.016 0.000 0.841 282 N CB 1.961 40.437 38.487 -0.019 0.000 1.512 282 N HN -0.708 7.650 8.380 -0.037 0.000 0.548 283 D N -1.400 118.998 120.400 -0.003 0.000 2.213 283 D HA -0.116 4.527 4.640 0.005 0.000 0.205 283 D C 0.412 176.714 176.300 0.003 0.000 0.961 283 D CA 1.815 55.816 54.000 0.002 0.000 0.853 283 D CB 0.590 41.391 40.800 0.000 0.000 0.967 283 D HN 0.313 8.680 8.370 -0.006 0.000 0.496 284 D N -2.331 118.068 120.400 -0.003 0.000 2.355 284 D HA -0.081 4.559 4.640 0.000 0.000 0.218 284 D C -0.433 175.872 176.300 0.009 0.000 1.004 284 D CA 1.055 55.053 54.000 -0.003 0.000 0.880 284 D CB 0.356 41.145 40.800 -0.019 0.000 0.911 284 D HN -0.023 8.342 8.370 -0.008 0.000 0.528 285 E N -2.570 117.639 120.200 0.016 0.000 2.214 285 E HA 0.131 4.517 4.350 0.059 0.000 0.274 285 E C -1.913 174.723 176.600 0.060 0.000 0.977 285 E CA -1.291 55.134 56.400 0.041 0.000 0.827 285 E CB 2.193 31.904 29.700 0.018 0.000 1.130 285 E HN -0.668 7.515 8.360 0.006 0.181 0.394 286 L N 3.039 124.335 121.223 0.122 0.000 2.305 286 L HA 0.215 4.609 4.340 0.090 0.000 0.281 286 L C -0.545 176.375 176.870 0.084 0.000 1.085 286 L CA -0.179 54.739 54.840 0.131 0.000 0.813 286 L CB 1.282 43.486 42.059 0.242 0.000 1.157 286 L HN -0.215 8.117 8.230 0.171 0.000 0.436 287 T N 7.527 122.106 114.554 0.042 0.000 2.744 287 T HA 0.170 4.525 4.350 0.009 0.000 0.291 287 T C -1.335 173.362 174.700 -0.005 0.000 0.957 287 T CA 0.024 62.134 62.100 0.016 0.000 1.002 287 T CB 0.583 69.463 68.868 0.019 0.000 0.919 287 T HN 0.144 8.410 8.240 0.044 0.000 0.468 288 I N 0.278 120.826 120.570 -0.036 0.000 2.608 288 I HA 0.337 4.475 4.170 -0.053 0.000 0.295 288 I C -2.312 173.789 176.117 -0.026 0.000 1.049 288 I CA -1.662 59.593 61.300 -0.074 0.000 1.063 288 I CB 2.618 40.484 38.000 -0.223 0.000 1.248 288 I HN 0.190 8.388 8.210 -0.020 0.000 0.424 289 K N 2.869 123.259 120.400 -0.016 0.000 2.295 289 K HA 0.518 4.850 4.320 0.019 0.000 0.239 289 K C -0.617 175.982 176.600 -0.001 0.000 0.991 289 K CA -2.683 53.606 56.287 0.003 0.000 0.845 289 K CB 3.556 36.060 32.500 0.006 0.000 1.197 289 K HN 0.328 8.563 8.250 -0.025 0.000 0.441 290 E N 0.560 120.761 120.200 0.003 0.000 2.354 290 E HA -0.113 4.244 4.350 0.012 0.000 0.269 290 E C 0.635 177.235 176.600 -0.000 0.000 1.036 290 E CA 0.470 56.872 56.400 0.003 0.000 0.876 290 E CB 0.080 29.774 29.700 -0.010 0.000 1.009 290 E HN 0.258 8.620 8.360 0.002 0.000 0.416 291 G N 4.695 113.499 108.800 0.007 0.000 2.131 291 G HA2 -0.399 3.567 3.960 0.009 0.000 0.201 291 G HA3 -0.399 3.562 3.960 0.000 0.000 0.201 291 G C -1.342 173.562 174.900 0.007 0.000 1.000 291 G CA -0.255 44.848 45.100 0.006 0.000 0.680 291 G HN 0.753 9.052 8.290 0.014 0.000 0.514 292 D N 0.240 120.646 120.400 0.010 0.000 2.601 292 D HA 0.372 5.020 4.640 0.012 0.000 0.230 292 D C -1.430 174.888 176.300 0.031 0.000 1.106 292 D CA -0.877 53.131 54.000 0.013 0.000 0.873 292 D CB 2.711 43.513 40.800 0.004 0.000 1.515 292 D HN -0.624 7.696 8.370 0.007 0.055 0.468 293 I N 0.544 121.144 120.570 0.050 0.000 2.377 293 I HA 0.262 4.510 4.170 0.129 0.000 0.293 293 I C -0.394 175.810 176.117 0.144 0.000 0.987 293 I CA -2.096 59.269 61.300 0.109 0.000 1.185 293 I CB 0.673 38.724 38.000 0.084 0.000 1.341 293 I HN 0.261 8.492 8.210 0.035 0.000 0.455 294 V N 6.382 126.409 119.914 0.188 0.000 2.540 294 V HA 0.200 4.411 4.120 0.152 0.000 0.302 294 V C -0.892 175.306 176.094 0.172 0.000 1.035 294 V CA -1.200 61.199 62.300 0.166 0.000 0.873 294 V CB 2.237 34.130 31.823 0.117 0.000 0.992 294 V HN 0.519 8.837 8.190 0.214 0.000 0.428 295 T N 6.121 120.762 114.554 0.146 0.000 2.780 295 T HA 0.002 4.129 4.350 -0.373 0.000 0.294 295 T C -0.943 173.675 174.700 -0.136 0.000 0.949 295 T CA -0.420 61.651 62.100 -0.047 0.000 1.074 295 T CB 0.804 69.724 68.868 0.087 0.000 0.910 295 T HN 0.242 8.596 8.240 0.190 0.000 0.501 296 L N 9.320 130.349 121.223 -0.323 0.000 2.456 296 L HA -0.078 4.128 4.340 -0.223 0.000 0.277 296 L C -0.377 176.339 176.870 -0.256 0.000 1.124 296 L CA 0.476 55.121 54.840 -0.325 0.000 0.880 296 L CB 0.063 41.783 42.059 -0.565 0.000 1.192 296 L HN 0.312 8.220 8.230 -0.536 0.000 0.463 297 I N 7.251 127.720 120.570 -0.167 0.000 2.193 297 I HA -0.263 3.846 4.170 -0.102 0.000 0.240 297 I C 0.167 176.197 176.117 -0.144 0.000 1.084 297 I CA 2.008 63.237 61.300 -0.119 0.000 1.365 297 I CB 0.450 38.413 38.000 -0.063 0.000 1.064 297 I HN -0.120 8.011 8.210 -0.132 0.000 0.410 298 N N -2.091 116.503 118.700 -0.176 0.000 2.405 298 N HA 0.086 4.730 4.740 -0.160 0.000 0.274 298 N C -2.014 173.371 175.510 -0.209 0.000 1.170 298 N CA -0.556 52.400 53.050 -0.157 0.000 0.848 298 N CB 2.249 40.686 38.487 -0.083 0.000 1.629 298 N HN -0.480 7.787 8.380 -0.189 0.000 0.481 299 K N 0.783 121.083 120.400 -0.167 0.000 2.107 299 K HA -0.037 4.079 4.320 -0.339 0.000 0.251 299 K C -1.199 175.466 176.600 0.109 0.000 1.012 299 K CA 0.231 56.463 56.287 -0.091 0.000 0.920 299 K CB 0.916 33.426 32.500 0.016 0.000 1.033 299 K HN 0.198 8.361 8.250 -0.145 0.000 0.478 300 D N -0.485 120.123 120.400 0.346 0.000 2.423 300 D HA 0.090 4.833 4.640 0.172 0.000 0.255 300 D C 0.994 177.389 176.300 0.159 0.000 1.174 300 D CA -0.398 53.757 54.000 0.259 0.000 1.008 300 D CB 1.680 42.667 40.800 0.313 0.000 1.101 300 D HN 0.180 8.925 8.370 0.625 0.000 0.516 301 C N -0.152 119.208 119.300 0.100 0.000 3.228 301 C HA -0.029 4.464 4.460 0.055 0.000 0.211 301 C C 0.532 175.566 174.990 0.073 0.000 2.958 301 C CA -0.196 58.861 59.018 0.064 0.000 1.772 301 C CB -0.218 27.541 27.740 0.031 0.000 1.873 301 C HN 0.115 8.397 8.230 0.087 0.000 0.280 302 I N -0.241 120.361 120.570 0.054 0.000 2.235 302 I HA -0.072 4.127 4.170 0.048 0.000 0.241 302 I C -0.208 175.940 176.117 0.052 0.000 1.085 302 I CA 0.692 62.020 61.300 0.048 0.000 1.378 302 I CB -0.367 37.653 38.000 0.033 0.000 1.076 302 I HN -0.270 7.965 8.210 0.042 0.000 0.415 303 D N 1.817 122.258 120.400 0.069 0.000 2.479 303 D HA -0.173 4.499 4.640 0.053 0.000 0.257 303 D C -0.487 175.850 176.300 0.061 0.000 1.230 303 D CA 0.370 54.422 54.000 0.086 0.000 0.912 303 D CB 0.009 40.906 40.800 0.162 0.000 1.130 303 D HN 0.107 8.518 8.370 0.068 0.000 0.515 304 V N 2.186 122.090 119.914 -0.018 0.000 2.387 304 V HA -0.181 3.849 4.120 -0.149 0.000 0.260 304 V C 0.044 176.013 176.094 -0.208 0.000 1.054 304 V CA 0.912 63.138 62.300 -0.122 0.000 0.967 304 V CB -0.414 31.341 31.823 -0.114 0.000 1.036 304 V HN 0.084 8.267 8.190 -0.012 0.000 0.481 305 G N 6.059 114.662 108.800 -0.328 0.000 4.248 305 G HA2 0.036 3.729 3.960 -0.446 0.000 0.218 305 G HA3 0.036 3.697 3.960 -0.499 0.000 0.218 305 G C -2.074 172.419 174.900 -0.678 0.000 0.790 305 G CA 0.518 45.323 45.100 -0.490 0.000 0.844 305 G HN 0.025 8.113 8.290 -0.336 0.000 0.588 306 W N -1.240 119.891 121.300 -0.283 0.000 2.799 306 W HA 0.596 5.269 4.660 -0.227 -0.149 0.349 306 W C -1.981 174.390 176.519 -0.247 0.000 1.100 306 W CA -0.690 56.514 57.345 -0.234 0.000 1.174 306 W CB 3.278 32.663 29.460 -0.125 0.000 1.427 306 W HN -0.917 7.185 8.180 -0.129 0.000 0.547 307 W N -3.235 117.996 121.300 -0.114 0.000 2.799 307 W HA 0.162 4.744 4.660 -0.131 0.000 0.416 307 W C -2.453 173.799 176.519 -0.446 0.000 1.108 307 W CA -0.695 56.483 57.345 -0.279 0.000 1.169 307 W CB 3.472 32.726 29.460 -0.343 0.000 1.471 307 W HN -0.160 8.058 8.180 0.064 0.000 0.586 308 E N -2.713 117.420 120.200 -0.112 0.000 2.331 308 E HA 0.589 4.978 4.350 -0.189 -0.152 0.275 308 E C -1.422 175.175 176.600 -0.006 0.000 0.895 308 E CA -1.012 55.319 56.400 -0.115 0.000 0.753 308 E CB 5.144 34.823 29.700 -0.036 0.000 1.216 308 E HN 0.191 8.515 8.360 -0.060 0.000 0.434 309 G N -0.065 108.849 108.800 0.190 0.000 2.684 309 G HA2 0.487 4.593 3.960 0.094 0.000 0.290 309 G HA3 0.487 4.665 3.960 0.364 0.000 0.290 309 G C -3.233 171.781 174.900 0.190 0.000 1.425 309 G CA -0.220 45.015 45.100 0.224 0.000 0.822 309 G HN -0.174 8.265 8.290 0.248 0.000 0.482 310 E N 0.136 120.411 120.200 0.125 0.000 2.158 310 E HA 0.933 5.550 4.350 0.100 -0.206 0.271 310 E C -2.161 174.491 176.600 0.088 0.000 0.911 310 E CA -1.645 54.812 56.400 0.094 0.000 0.767 310 E CB 3.133 32.870 29.700 0.061 0.000 1.120 310 E HN -0.155 8.269 8.360 0.105 0.000 0.405 311 L N 5.013 126.280 121.223 0.074 0.000 2.455 311 L HA 0.411 4.782 4.340 0.052 0.000 0.264 311 L C -1.178 175.716 176.870 0.040 0.000 0.968 311 L CA -0.452 54.419 54.840 0.053 0.000 0.827 311 L CB 3.817 45.898 42.059 0.036 0.000 1.317 311 L HN -0.318 7.958 8.230 0.077 0.000 0.407 312 N N 3.207 121.926 118.700 0.032 0.000 2.735 312 N HA -0.308 4.445 4.740 0.022 0.000 0.248 312 N C -0.103 175.422 175.510 0.026 0.000 1.083 312 N CA 0.743 53.808 53.050 0.025 0.000 0.703 312 N CB -0.839 37.661 38.487 0.021 0.000 1.005 312 N HN 0.624 9.023 8.380 0.032 0.000 0.550 313 G N -7.457 101.361 108.800 0.029 0.000 2.246 313 G HA2 -0.349 3.627 3.960 0.027 0.000 0.273 313 G HA3 -0.349 3.624 3.960 0.021 0.000 0.273 313 G C -1.328 173.589 174.900 0.028 0.000 1.055 313 G CA 0.148 45.264 45.100 0.026 0.000 0.851 313 G HN 0.252 8.538 8.290 0.033 0.024 0.500 314 R N -2.629 117.893 120.500 0.037 0.000 2.867 314 R HA 0.225 4.584 4.340 0.031 0.000 0.268 314 R C -2.057 174.274 176.300 0.052 0.000 1.014 314 R CA -1.729 54.395 56.100 0.040 0.000 0.946 314 R CB 3.904 34.229 30.300 0.042 0.000 1.208 314 R HN -0.883 7.335 8.270 0.043 0.078 0.477 315 R N -0.183 120.347 120.500 0.049 0.000 2.476 315 R HA 0.539 5.081 4.340 0.076 -0.156 0.305 315 R C -1.420 174.917 176.300 0.062 0.000 0.965 315 R CA -1.192 54.942 56.100 0.057 0.000 0.867 315 R CB 2.985 33.305 30.300 0.034 0.000 1.176 315 R HN 0.367 8.660 8.270 0.039 0.000 0.447 316 G N 1.674 110.533 108.800 0.098 0.000 2.646 316 G HA2 0.453 4.540 3.960 0.055 0.000 0.291 316 G HA3 0.453 4.484 3.960 0.109 -0.005 0.291 316 G C -3.230 171.751 174.900 0.135 0.000 1.445 316 G CA 0.173 45.332 45.100 0.099 0.000 0.814 316 G HN -0.242 8.126 8.290 0.130 0.000 0.495 317 V N -2.198 117.772 119.914 0.092 0.000 2.716 317 V HA 1.081 5.298 4.120 -0.111 -0.163 0.304 317 V C -1.382 174.819 176.094 0.178 0.000 1.053 317 V CA -3.416 58.908 62.300 0.040 0.000 0.984 317 V CB 2.176 34.023 31.823 0.039 0.000 1.021 317 V HN -0.319 7.913 8.190 0.070 0.000 0.467 318 F N -1.388 118.699 119.950 0.227 0.000 2.654 318 F HA 0.556 5.122 4.527 0.064 0.000 0.308 318 F C -2.684 173.109 175.800 -0.012 0.000 1.108 318 F CA -2.919 55.134 58.000 0.088 0.000 0.957 318 F CB 0.950 39.962 39.000 0.021 0.000 1.309 318 F HN -0.301 7.589 8.300 -0.683 0.000 0.446 319 P HA 0.370 4.796 4.420 -0.550 -0.336 0.276 319 P C -0.305 177.035 177.300 0.067 0.000 1.253 319 P CA -0.833 62.084 63.100 -0.304 0.000 0.766 319 P CB 0.241 31.628 31.700 -0.520 0.000 0.845 320 D N 4.109 124.463 120.400 -0.077 0.000 2.363 320 D HA -0.156 4.677 4.640 0.321 0.000 0.220 320 D C 1.331 177.620 176.300 -0.019 0.000 0.994 320 D CA 1.899 55.896 54.000 -0.004 0.000 0.890 320 D CB -0.596 39.895 40.800 -0.515 0.000 0.906 320 D HN 0.093 8.150 8.370 -0.321 0.120 0.530 321 N N 1.109 119.800 118.700 -0.014 0.000 2.120 321 N HA -0.275 4.400 4.740 -0.108 0.000 0.188 321 N C 0.747 176.279 175.510 0.036 0.000 1.024 321 N CA 2.487 55.521 53.050 -0.027 0.000 0.852 321 N CB 0.146 38.597 38.487 -0.061 0.000 1.003 321 N HN -0.387 7.895 8.380 -0.061 0.061 0.424 322 F N -3.560 116.344 119.950 -0.077 0.000 2.664 322 F HA -0.180 4.272 4.527 -0.125 0.000 0.297 322 F C -0.896 174.941 175.800 0.061 0.000 1.164 322 F CA 0.988 58.981 58.000 -0.012 0.000 1.472 322 F CB -0.692 38.366 39.000 0.097 0.000 1.108 322 F HN -0.690 8.020 8.300 0.698 0.008 0.596 323 V N -6.676 113.355 119.914 0.195 0.000 3.040 323 V HA 0.355 4.577 4.120 0.171 0.000 0.312 323 V C -2.198 173.957 176.094 0.100 0.000 1.115 323 V CA -2.670 59.728 62.300 0.164 0.000 0.998 323 V CB 3.117 35.064 31.823 0.207 0.000 1.042 323 V HN -0.612 7.434 8.190 0.150 0.233 0.433 324 K N 2.021 122.483 120.400 0.104 0.000 2.295 324 K HA 0.346 4.697 4.320 0.052 0.000 0.239 324 K C -1.313 175.353 176.600 0.111 0.000 0.991 324 K CA -2.234 54.100 56.287 0.078 0.000 0.845 324 K CB 3.079 35.614 32.500 0.059 0.000 1.197 324 K HN -0.340 7.982 8.250 0.120 0.000 0.441 325 L N 1.076 122.358 121.223 0.099 0.000 2.312 325 L HA 0.021 4.455 4.340 0.157 0.000 0.281 325 L C -0.310 176.618 176.870 0.096 0.000 1.070 325 L CA -0.868 54.044 54.840 0.121 0.000 0.805 325 L CB 0.293 42.423 42.059 0.117 0.000 1.174 325 L HN 0.079 8.353 8.230 0.073 0.000 0.434 326 L N 5.212 126.497 121.223 0.104 0.000 2.276 326 L HA 0.184 4.566 4.340 0.070 0.000 0.286 326 L C -0.919 175.996 176.870 0.075 0.000 1.061 326 L CA -1.930 52.960 54.840 0.083 0.000 0.807 326 L CB -0.470 41.640 42.059 0.086 0.000 1.177 326 L HN 0.467 8.772 8.230 0.126 0.000 0.429 327 P HA 0.091 4.544 4.420 0.054 0.000 0.218 327 P C -2.036 175.293 177.300 0.049 0.000 1.149 327 P CA 0.975 64.106 63.100 0.050 0.000 0.817 327 P CB -0.787 30.937 31.700 0.039 0.000 0.785 328 P HA 0.000 4.443 4.420 0.039 0.000 0.000 328 P CA 0.000 63.126 63.100 0.043 0.000 0.000 328 P CB 0.000 31.720 31.700 0.033 0.000 0.000