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 2few_1_B DATA FIRST_RESID 375 DATA SEQUENCE SHVRKIIVAX DAGMGSSAMG AGVLRKKIQD AGLSQISVTN SAINNLPPDV DATA SEQUENCE DLVITHRDLT ERAMRQVPQA QHISLTNFLD SGLYTSLTER LVAAQRH 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 375 S HA 0.000 4.492 4.470 0.036 0.000 0.327 375 S C 0.000 174.592 174.600 -0.013 0.000 1.055 375 S CA 0.000 58.211 58.200 0.018 0.000 1.107 375 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 376 H N 3.631 122.701 119.070 -0.001 0.000 2.481 376 H HA 0.291 4.848 4.556 0.002 0.000 0.333 376 H C -1.147 174.181 175.328 -0.001 0.000 1.066 376 H CA -0.415 55.634 56.048 0.001 0.000 1.209 376 H CB 2.152 31.916 29.762 0.003 0.000 1.445 376 H HN -0.036 8.348 8.280 0.173 0.000 0.488 377 V N 5.111 125.075 119.914 0.084 0.000 2.425 377 V HA -0.286 4.112 4.120 0.039 -0.254 0.276 377 V C -0.106 176.044 176.094 0.094 0.000 1.017 377 V CA 0.805 63.143 62.300 0.063 0.000 1.062 377 V CB -0.436 31.402 31.823 0.026 0.000 0.997 377 V HN 0.461 8.650 8.190 -0.001 0.000 0.476 378 R N 3.352 123.891 120.500 0.064 0.000 2.526 378 R HA 0.251 4.621 4.340 0.051 0.000 0.346 378 R C -0.972 175.346 176.300 0.029 0.000 0.926 378 R CA -0.654 55.475 56.100 0.048 0.000 1.147 378 R CB 1.595 31.919 30.300 0.040 0.000 1.629 378 R HN -0.351 8.099 8.270 0.050 -0.150 0.516 379 K N 1.988 122.403 120.400 0.024 0.000 2.307 379 K HA 0.434 4.765 4.320 0.018 0.000 0.263 379 K C -2.444 174.163 176.600 0.013 0.000 0.973 379 K CA -0.619 55.678 56.287 0.017 0.000 0.846 379 K CB 2.200 34.708 32.500 0.014 0.000 1.100 379 K HN -0.571 7.694 8.250 0.025 0.000 0.438 380 I N 5.525 126.107 120.570 0.019 0.000 2.466 380 I HA 0.385 4.734 4.170 0.015 -0.170 0.289 380 I C -1.878 174.258 176.117 0.031 0.000 1.026 380 I CA -0.959 60.356 61.300 0.024 0.000 1.078 380 I CB 3.269 41.289 38.000 0.033 0.000 1.249 380 I HN 0.050 8.272 8.210 0.021 0.000 0.429 381 I N 6.660 127.250 120.570 0.035 0.000 2.619 381 I HA 0.883 5.323 4.170 0.043 -0.244 0.292 381 I C -2.363 173.792 176.117 0.062 0.000 1.100 381 I CA -2.543 58.783 61.300 0.044 0.000 1.043 381 I CB 4.683 42.706 38.000 0.037 0.000 1.239 381 I HN 0.101 8.328 8.210 0.029 0.000 0.420 382 V N 8.501 128.457 119.914 0.071 0.000 2.435 382 V HA 0.799 5.202 4.120 0.102 -0.222 0.290 382 V C -1.527 174.618 176.094 0.086 0.000 1.030 382 V CA -2.134 60.222 62.300 0.093 0.000 0.881 382 V CB 1.392 33.281 31.823 0.110 0.000 0.983 382 V HN -0.139 8.088 8.190 0.061 0.000 0.445 386 A N -0.452 122.378 122.820 0.018 0.000 2.197 386 A HA 0.349 4.675 4.320 0.011 0.000 0.210 386 A C 0.222 177.813 177.584 0.012 0.000 1.180 386 A CA 0.205 52.248 52.037 0.010 0.000 0.846 386 A CB 0.416 19.416 19.000 -0.000 0.000 0.884 386 A HN 0.057 8.218 8.150 0.018 0.000 0.487 387 G N -2.431 106.380 108.800 0.019 0.000 2.249 387 G HA2 -0.295 3.684 3.960 0.032 0.000 0.273 387 G HA3 -0.295 3.680 3.960 0.025 0.000 0.273 387 G C -0.490 174.415 174.900 0.007 0.000 1.036 387 G CA 0.718 45.831 45.100 0.022 0.000 0.824 387 G HN 0.163 8.468 8.290 0.025 0.000 0.504 388 M N -1.717 117.879 119.600 -0.006 0.000 2.414 388 M HA 0.149 4.621 4.480 -0.013 0.000 0.393 388 M C -0.706 175.571 176.300 -0.039 0.000 1.055 388 M CA -0.339 54.950 55.300 -0.018 0.000 0.937 388 M CB 1.158 33.748 32.600 -0.016 0.000 1.631 388 M HN -0.267 7.999 8.290 -0.008 0.019 0.567 389 G N 0.747 109.514 108.800 -0.054 0.000 2.710 389 G HA2 0.296 4.195 3.960 -0.101 0.000 0.198 389 G HA3 0.296 4.176 3.960 -0.133 0.000 0.198 389 G C 0.168 174.985 174.900 -0.139 0.000 1.797 389 G CA 0.633 45.668 45.100 -0.108 0.000 0.759 389 G HN -0.354 7.913 8.290 -0.037 0.000 0.808 390 S N 2.269 117.834 115.700 -0.225 0.000 2.402 390 S HA -0.204 4.054 4.470 -0.353 0.000 0.233 390 S C 1.787 176.389 174.600 0.003 0.000 1.030 390 S CA 2.747 60.807 58.200 -0.233 0.000 1.003 390 S CB -0.779 62.269 63.200 -0.254 0.000 0.813 390 S HN 0.140 8.298 8.310 -0.254 0.000 0.477 391 S N 2.430 118.149 115.700 0.031 0.000 2.400 391 S HA -0.258 4.280 4.470 0.113 0.000 0.232 391 S C 1.801 176.422 174.600 0.035 0.000 1.025 391 S CA 2.483 60.722 58.200 0.065 0.000 0.993 391 S CB -1.257 61.975 63.200 0.053 0.000 0.808 391 S HN 0.042 8.338 8.310 0.009 0.019 0.478 392 A N 1.403 124.222 122.820 -0.002 0.000 1.898 392 A HA -0.287 4.031 4.320 -0.004 0.000 0.216 392 A C 1.760 179.333 177.584 -0.019 0.000 1.181 392 A CA 3.076 55.105 52.037 -0.013 0.000 0.620 392 A CB -0.765 18.217 19.000 -0.031 0.000 0.819 392 A HN -0.005 7.994 8.150 -0.021 0.138 0.442 393 M N -0.380 119.203 119.600 -0.028 0.000 2.123 393 M HA -0.174 4.275 4.480 -0.052 0.000 0.263 393 M C 2.066 178.335 176.300 -0.052 0.000 1.069 393 M CA 1.244 56.520 55.300 -0.041 0.000 1.133 393 M CB -0.489 32.086 32.600 -0.042 0.000 1.356 393 M HN -0.727 7.541 8.290 -0.036 0.000 0.415 394 G N -1.878 106.935 108.800 0.022 0.000 2.476 394 G HA2 -0.474 3.420 3.960 -0.111 0.000 0.218 394 G HA3 -0.474 3.615 3.960 0.215 0.000 0.218 394 G C 0.532 175.439 174.900 0.011 0.000 1.164 394 G CA 2.258 47.389 45.100 0.053 0.000 0.768 394 G HN -0.015 8.316 8.290 0.069 0.000 0.560 395 A N 1.682 124.521 122.820 0.032 0.000 1.883 395 A HA -0.320 4.027 4.320 0.045 0.000 0.217 395 A C 1.954 179.531 177.584 -0.012 0.000 1.186 395 A CA 2.942 54.993 52.037 0.023 0.000 0.624 395 A CB -0.577 18.437 19.000 0.024 0.000 0.822 395 A HN -0.279 7.897 8.150 0.043 0.000 0.444 396 G N -1.407 107.374 108.800 -0.033 0.000 2.446 396 G HA2 -0.323 3.620 3.960 -0.028 0.000 0.217 396 G HA3 -0.323 3.609 3.960 -0.046 0.000 0.217 396 G C 1.411 176.272 174.900 -0.065 0.000 1.168 396 G CA 2.095 47.169 45.100 -0.043 0.000 0.771 396 G HN -0.469 7.803 8.290 -0.030 0.000 0.551 397 V N 3.344 123.186 119.914 -0.119 0.000 2.295 397 V HA -0.441 3.609 4.120 -0.117 0.000 0.246 397 V C 1.838 177.867 176.094 -0.108 0.000 1.049 397 V CA 4.488 66.693 62.300 -0.159 0.000 1.024 397 V CB -0.229 31.393 31.823 -0.335 0.000 0.648 397 V HN -0.200 7.907 8.190 -0.139 0.000 0.447 398 L N -0.976 120.196 121.223 -0.085 0.000 2.046 398 L HA -0.398 3.959 4.340 0.028 0.000 0.208 398 L C 2.312 179.187 176.870 0.008 0.000 1.077 398 L CA 3.297 58.141 54.840 0.007 0.000 0.747 398 L CB -0.616 41.487 42.059 0.073 0.000 0.896 398 L HN -0.350 7.808 8.230 -0.119 0.000 0.432 399 R N -1.049 119.450 120.500 -0.002 0.000 2.083 399 R HA -0.440 3.906 4.340 0.009 0.000 0.237 399 R C 2.123 178.420 176.300 -0.005 0.000 1.137 399 R CA 3.714 59.814 56.100 0.001 0.000 0.951 399 R CB -0.286 30.011 30.300 -0.004 0.000 0.851 399 R HN 0.135 8.399 8.270 -0.010 0.000 0.434 400 K N -1.706 118.684 120.400 -0.016 0.000 2.026 400 K HA -0.316 3.996 4.320 -0.012 0.000 0.208 400 K C 2.521 179.116 176.600 -0.008 0.000 1.048 400 K CA 3.480 59.758 56.287 -0.015 0.000 0.929 400 K CB -0.293 32.192 32.500 -0.025 0.000 0.713 400 K HN -0.170 8.064 8.250 -0.026 0.000 0.439 401 K N -1.062 119.334 120.400 -0.006 0.000 2.057 401 K HA -0.253 4.068 4.320 0.002 0.000 0.207 401 K C 2.708 179.314 176.600 0.009 0.000 1.049 401 K CA 3.279 59.569 56.287 0.004 0.000 0.931 401 K CB -0.137 32.372 32.500 0.015 0.000 0.714 401 K HN -0.494 7.748 8.250 -0.013 0.000 0.440 402 I N 0.079 120.656 120.570 0.012 0.000 2.226 402 I HA -0.611 3.568 4.170 0.016 0.000 0.245 402 I C 1.401 177.522 176.117 0.007 0.000 1.100 402 I CA 4.420 65.728 61.300 0.013 0.000 1.374 402 I CB -0.177 37.833 38.000 0.017 0.000 1.057 402 I HN -0.046 8.171 8.210 0.012 0.000 0.413 403 Q N -1.572 118.230 119.800 0.003 0.000 2.119 403 Q HA -0.365 3.975 4.340 0.000 0.000 0.201 403 Q C 2.919 178.918 176.000 -0.001 0.000 0.972 403 Q CA 3.364 59.167 55.803 0.000 0.000 0.847 403 Q CB -0.441 28.296 28.738 -0.002 0.000 0.903 403 Q HN -0.128 8.143 8.270 0.003 0.000 0.433 404 D N 0.762 121.161 120.400 -0.000 0.000 2.144 404 D HA -0.186 4.453 4.640 -0.002 0.000 0.199 404 D C 1.251 177.551 176.300 0.000 0.000 0.984 404 D CA 2.549 56.549 54.000 -0.001 0.000 0.834 404 D CB -0.240 40.559 40.800 -0.001 0.000 0.955 404 D HN -0.064 8.230 8.370 -0.000 0.076 0.465 405 A N -3.320 119.501 122.820 0.003 0.000 2.239 405 A HA 0.025 4.346 4.320 0.002 0.000 0.209 405 A C 0.422 178.007 177.584 0.001 0.000 1.171 405 A CA 0.116 52.155 52.037 0.003 0.000 0.768 405 A CB -0.144 18.860 19.000 0.006 0.000 0.790 405 A HN -0.446 7.604 8.150 0.004 0.103 0.478 406 G N -2.505 106.294 108.800 -0.001 0.000 2.160 406 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.251 406 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.251 406 G C 0.297 175.195 174.900 -0.003 0.000 1.008 406 G CA 0.198 45.297 45.100 -0.003 0.000 0.724 406 G HN -0.468 7.607 8.290 -0.000 0.214 0.514 407 L N 0.160 121.383 121.223 -0.000 0.000 2.719 407 L HA 0.229 4.566 4.340 -0.004 0.000 0.236 407 L C 0.247 177.116 176.870 -0.002 0.000 1.285 407 L CA -1.762 53.078 54.840 -0.000 0.000 1.222 407 L CB -2.106 39.957 42.059 0.007 0.000 1.493 407 L HN -0.439 7.761 8.230 0.001 0.032 0.415 408 S N 0.984 116.681 115.700 -0.006 0.000 2.469 408 S HA -0.272 4.196 4.470 -0.004 0.000 0.238 408 S C 0.860 175.455 174.600 -0.009 0.000 0.998 408 S CA 2.137 60.334 58.200 -0.007 0.000 0.957 408 S CB 0.325 63.520 63.200 -0.009 0.000 0.764 408 S HN -0.437 7.802 8.310 -0.007 0.067 0.514 409 Q N -0.680 119.112 119.800 -0.014 0.000 2.311 409 Q HA -0.125 4.202 4.340 -0.022 0.000 0.203 409 Q C 0.208 176.203 176.000 -0.009 0.000 0.954 409 Q CA 0.856 56.647 55.803 -0.020 0.000 0.885 409 Q CB 0.356 29.070 28.738 -0.040 0.000 0.963 409 Q HN -0.004 8.199 8.270 -0.014 0.059 0.471 410 I N -0.273 120.297 120.570 0.000 0.000 2.395 410 I HA -0.102 4.237 4.170 0.013 -0.161 0.289 410 I C -0.637 175.486 176.117 0.009 0.000 1.023 410 I CA 0.096 61.402 61.300 0.010 0.000 1.350 410 I CB 1.098 39.108 38.000 0.017 0.000 1.409 410 I HN -0.492 7.564 8.210 -0.000 0.154 0.507 411 S N 6.130 121.837 115.700 0.011 0.000 2.549 411 S HA 0.292 4.767 4.470 0.008 0.000 0.297 411 S C -1.617 172.992 174.600 0.015 0.000 1.115 411 S CA -1.393 56.813 58.200 0.011 0.000 1.059 411 S CB 1.670 64.876 63.200 0.009 0.000 1.046 411 S HN 0.463 8.781 8.310 0.014 0.000 0.506 412 V N 4.878 124.801 119.914 0.014 0.000 2.577 412 V HA 0.873 5.233 4.120 0.023 -0.226 0.303 412 V C -0.144 175.961 176.094 0.017 0.000 1.042 412 V CA -1.294 61.017 62.300 0.019 0.000 0.872 412 V CB 3.271 35.105 31.823 0.019 0.000 0.998 412 V HN 0.378 8.574 8.190 0.011 0.000 0.423 413 T N 5.680 120.248 114.554 0.022 0.000 2.787 413 T HA 0.391 4.751 4.350 0.017 0.000 0.297 413 T C -2.442 172.275 174.700 0.028 0.000 1.221 413 T CA -1.686 60.427 62.100 0.021 0.000 1.006 413 T CB 2.228 71.107 68.868 0.018 0.000 1.328 413 T HN 0.367 8.623 8.240 0.026 0.000 0.509 414 N N -0.164 118.552 118.700 0.026 0.000 2.284 414 N HA 0.800 5.693 4.740 0.042 -0.128 0.289 414 N C -1.737 173.791 175.510 0.029 0.000 1.179 414 N CA -0.880 52.190 53.050 0.033 0.000 0.774 414 N CB 3.190 41.697 38.487 0.033 0.000 1.548 414 N HN 0.130 8.522 8.380 0.020 0.000 0.473 415 S N -0.394 115.327 115.700 0.035 0.000 2.615 415 S HA 0.190 4.674 4.470 0.024 0.000 0.268 415 S C -1.964 172.657 174.600 0.035 0.000 1.146 415 S CA -0.944 57.273 58.200 0.030 0.000 0.818 415 S CB 2.050 65.267 63.200 0.027 0.000 1.111 415 S HN 0.289 8.625 8.310 0.043 0.000 0.465 416 A N 1.647 124.485 122.820 0.029 0.000 2.466 416 A HA 0.057 4.397 4.320 0.034 0.000 0.238 416 A C 1.896 179.502 177.584 0.036 0.000 1.074 416 A CA 0.156 52.211 52.037 0.031 0.000 0.774 416 A CB 0.294 19.307 19.000 0.022 0.000 1.015 416 A HN 0.261 8.425 8.150 0.024 0.000 0.498 417 I N 0.540 121.133 120.570 0.040 0.000 2.208 417 I HA -0.444 3.757 4.170 0.051 0.000 0.245 417 I C 1.331 177.468 176.117 0.034 0.000 1.097 417 I CA 3.021 64.347 61.300 0.042 0.000 1.363 417 I CB 0.066 38.089 38.000 0.039 0.000 1.051 417 I HN 0.508 8.741 8.210 0.039 0.000 0.413 418 N N -3.536 115.180 118.700 0.027 0.000 2.417 418 N HA -0.205 4.547 4.740 0.020 0.000 0.187 418 N C -0.521 175.003 175.510 0.023 0.000 1.027 418 N CA 2.026 55.089 53.050 0.022 0.000 0.891 418 N CB 0.104 38.601 38.487 0.017 0.000 0.956 418 N HN 0.009 8.405 8.380 0.026 0.000 0.442 419 N N -0.795 117.920 118.700 0.026 0.000 2.626 419 N HA 0.125 4.879 4.740 0.023 0.000 0.249 419 N C -2.037 173.492 175.510 0.032 0.000 1.021 419 N CA -0.755 52.311 53.050 0.026 0.000 0.886 419 N CB 0.651 39.151 38.487 0.022 0.000 1.149 419 N HN -0.378 7.820 8.380 0.029 0.199 0.517 420 L N 4.192 125.435 121.223 0.035 0.000 2.446 420 L HA 0.369 4.733 4.340 0.039 0.000 0.268 420 L C -2.568 174.323 176.870 0.035 0.000 0.975 420 L CA -3.065 51.800 54.840 0.041 0.000 0.848 420 L CB 2.244 44.338 42.059 0.059 0.000 1.225 420 L HN -0.078 8.171 8.230 0.032 0.000 0.410 421 P HA 0.272 4.705 4.420 0.021 0.000 0.265 421 P C -0.998 176.316 177.300 0.023 0.000 1.193 421 P CA -1.534 61.579 63.100 0.023 0.000 0.765 421 P CB -0.093 31.618 31.700 0.018 0.000 0.823 422 P HA -0.125 4.312 4.420 0.028 0.000 0.225 422 P C -0.557 176.751 177.300 0.014 0.000 1.148 422 P CA 1.380 64.493 63.100 0.021 0.000 0.779 422 P CB 0.189 31.900 31.700 0.019 0.000 0.780 423 D N -3.394 117.013 120.400 0.012 0.000 2.355 423 D HA -0.074 4.571 4.640 0.007 0.000 0.218 423 D C 0.495 176.797 176.300 0.004 0.000 1.004 423 D CA 0.010 54.015 54.000 0.009 0.000 0.880 423 D CB -0.722 40.084 40.800 0.011 0.000 0.911 423 D HN -0.237 8.088 8.370 0.014 0.053 0.528 424 V N 2.084 121.999 119.914 0.003 0.000 2.673 424 V HA -0.240 3.880 4.120 0.000 0.000 0.303 424 V C -0.883 175.195 176.094 -0.027 0.000 1.046 424 V CA 0.840 63.137 62.300 -0.006 0.000 1.126 424 V CB 0.973 32.795 31.823 -0.001 0.000 0.934 424 V HN -0.587 7.440 8.190 0.009 0.168 0.487 425 D N 6.662 127.045 120.400 -0.028 0.000 2.259 425 D HA 0.021 4.632 4.640 -0.049 0.000 0.216 425 D C -0.262 175.989 176.300 -0.081 0.000 0.961 425 D CA 1.872 55.846 54.000 -0.044 0.000 0.878 425 D CB 1.479 42.268 40.800 -0.017 0.000 1.009 425 D HN -0.020 8.341 8.370 -0.015 0.000 0.490 426 L N -1.877 119.306 121.223 -0.066 0.000 2.362 426 L HA 0.525 4.942 4.340 -0.137 -0.160 0.275 426 L C -1.784 175.043 176.870 -0.071 0.000 0.998 426 L CA -0.752 54.038 54.840 -0.084 0.000 0.820 426 L CB 3.472 45.511 42.059 -0.033 0.000 1.270 426 L HN -0.345 7.862 8.230 -0.037 0.000 0.415 427 V N 3.128 122.974 119.914 -0.112 0.000 2.487 427 V HA 0.598 4.906 4.120 0.030 -0.171 0.298 427 V C -1.519 174.618 176.094 0.073 0.000 1.028 427 V CA -1.347 60.956 62.300 0.003 0.000 0.860 427 V CB 3.326 35.187 31.823 0.064 0.000 0.991 427 V HN 1.039 9.109 8.190 -0.201 0.000 0.427 428 I N 8.201 128.824 120.570 0.088 0.000 2.410 428 I HA 0.710 5.102 4.170 0.074 -0.178 0.286 428 I C -1.039 175.143 176.117 0.109 0.000 1.009 428 I CA -1.248 60.105 61.300 0.088 0.000 1.111 428 I CB 1.650 39.704 38.000 0.089 0.000 1.262 428 I HN 0.750 9.011 8.210 0.085 0.000 0.443 429 T N 5.089 119.700 114.554 0.096 0.000 2.812 429 T HA 0.502 4.940 4.350 0.148 0.000 0.294 429 T C -1.564 173.188 174.700 0.087 0.000 1.159 429 T CA -2.515 59.655 62.100 0.116 0.000 1.008 429 T CB 2.820 71.755 68.868 0.111 0.000 1.289 429 T HN 0.218 8.502 8.240 0.074 0.000 0.514 430 H N 1.114 120.213 119.070 0.049 0.000 2.764 430 H HA -0.015 4.517 4.556 -0.040 0.000 0.341 430 H C 0.901 176.216 175.328 -0.023 0.000 1.072 430 H CA 0.889 56.935 56.048 -0.004 0.000 1.444 430 H CB 1.353 31.120 29.762 0.009 0.000 1.458 430 H HN 0.650 9.085 8.280 0.258 0.000 0.572 431 R N 7.844 128.093 120.500 -0.420 0.000 2.174 431 R HA -0.464 3.799 4.340 -0.128 0.000 0.253 431 R C 1.627 177.946 176.300 0.033 0.000 1.165 431 R CA 3.688 59.678 56.100 -0.182 0.000 0.984 431 R CB -0.209 29.928 30.300 -0.271 0.000 0.873 431 R HN 0.013 7.751 8.270 -0.886 0.000 0.456 432 D N -2.067 118.514 120.400 0.301 0.000 2.264 432 D HA -0.149 4.560 4.640 0.115 0.000 0.208 432 D C 1.252 177.618 176.300 0.109 0.000 0.966 432 D CA 2.366 56.487 54.000 0.202 0.000 0.864 432 D CB 0.287 41.207 40.800 0.200 0.000 0.933 432 D HN -0.322 8.527 8.370 0.835 0.022 0.499 433 L N -5.171 116.123 121.223 0.118 0.000 2.858 433 L HA 0.372 4.736 4.340 0.040 0.000 0.251 433 L C 0.925 177.807 176.870 0.020 0.000 1.149 433 L CA -0.207 54.670 54.840 0.062 0.000 0.955 433 L CB 0.852 42.961 42.059 0.082 0.000 1.289 433 L HN 0.197 8.356 8.230 0.173 0.174 0.542 434 T N 1.080 115.635 114.554 0.003 0.000 2.833 434 T HA -0.307 4.016 4.350 -0.045 0.000 0.269 434 T C 1.761 176.387 174.700 -0.124 0.000 1.054 434 T CA 4.186 66.253 62.100 -0.055 0.000 1.135 434 T CB -0.818 68.018 68.868 -0.052 0.000 0.869 434 T HN -0.194 7.930 8.240 0.021 0.129 0.466 435 E N 1.804 121.957 120.200 -0.078 0.000 2.085 435 E HA -0.348 3.937 4.350 -0.108 0.000 0.194 435 E C 2.397 178.939 176.600 -0.097 0.000 0.994 435 E CA 3.353 59.701 56.400 -0.086 0.000 0.801 435 E CB -0.514 29.159 29.700 -0.045 0.000 0.743 435 E HN -0.020 8.298 8.360 -0.043 0.016 0.453 436 R N -1.334 119.128 120.500 -0.063 0.000 2.073 436 R HA -0.299 4.018 4.340 -0.039 0.000 0.234 436 R C 2.188 178.444 176.300 -0.073 0.000 1.134 436 R CA 2.961 59.033 56.100 -0.047 0.000 0.952 436 R CB -0.335 29.957 30.300 -0.014 0.000 0.850 436 R HN -0.690 7.473 8.270 -0.042 0.082 0.433 437 A N -0.053 122.706 122.820 -0.102 0.000 1.902 437 A HA -0.221 4.095 4.320 -0.006 0.000 0.217 437 A C 2.132 179.536 177.584 -0.299 0.000 1.181 437 A CA 2.848 54.822 52.037 -0.105 0.000 0.623 437 A CB -0.457 18.526 19.000 -0.030 0.000 0.818 437 A HN -0.527 7.570 8.150 -0.089 0.000 0.443 438 M N -2.003 117.233 119.600 -0.607 0.000 2.149 438 M HA -0.339 3.481 4.480 -1.099 0.000 0.261 438 M C 2.024 178.223 176.300 -0.168 0.000 1.064 438 M CA 3.688 58.617 55.300 -0.619 0.000 1.102 438 M CB 0.041 32.405 32.600 -0.393 0.000 1.369 438 M HN -0.046 7.943 8.290 -0.502 0.000 0.408 439 R N -2.949 117.480 120.500 -0.118 0.000 2.073 439 R HA -0.245 4.075 4.340 -0.034 0.000 0.234 439 R C 2.465 178.760 176.300 -0.008 0.000 1.134 439 R CA 2.353 58.426 56.100 -0.044 0.000 0.952 439 R CB 0.137 30.414 30.300 -0.038 0.000 0.850 439 R HN -0.565 7.523 8.270 -0.146 0.094 0.433 440 Q N -1.211 118.589 119.800 0.000 0.000 2.084 440 Q HA -0.193 4.159 4.340 0.021 0.000 0.202 440 Q C 0.426 176.459 176.000 0.054 0.000 0.978 440 Q CA 2.533 58.353 55.803 0.029 0.000 0.844 440 Q CB 0.927 29.688 28.738 0.038 0.000 0.898 440 Q HN -0.521 7.737 8.270 -0.021 0.000 0.426 441 V N -8.796 111.177 119.914 0.098 0.000 2.538 441 V HA 0.545 4.718 4.120 0.088 0.000 0.265 441 V C -2.016 174.221 176.094 0.238 0.000 0.977 441 V CA -3.770 58.613 62.300 0.139 0.000 0.852 441 V CB 0.951 32.858 31.823 0.140 0.000 1.058 441 V HN -0.318 7.931 8.190 0.097 0.000 0.462 442 P HA 0.124 4.651 4.420 0.147 -0.019 0.241 442 P C -0.165 177.208 177.300 0.123 0.000 1.191 442 P CA 0.910 64.084 63.100 0.123 0.000 0.771 442 P CB 0.827 32.553 31.700 0.044 0.000 0.929 443 Q N -2.751 117.106 119.800 0.095 0.000 2.392 443 Q HA 0.079 4.443 4.340 0.041 0.000 0.203 443 Q C -0.261 175.752 176.000 0.022 0.000 0.917 443 Q CA 0.247 56.080 55.803 0.049 0.000 0.939 443 Q CB 0.294 29.050 28.738 0.031 0.000 1.063 443 Q HN -0.006 8.240 8.270 0.099 0.083 0.516 444 A N -0.741 122.094 122.820 0.024 0.000 2.257 444 A HA 0.071 4.328 4.320 -0.105 0.000 0.289 444 A C -1.096 176.315 177.584 -0.289 0.000 1.095 444 A CA -0.958 50.991 52.037 -0.147 0.000 0.836 444 A CB 2.030 20.892 19.000 -0.229 0.000 1.111 444 A HN -0.650 7.396 8.150 0.132 0.183 0.497 445 Q N -0.438 119.156 119.800 -0.345 0.000 2.274 445 Q HA 0.135 4.384 4.340 -0.151 0.000 0.256 445 Q C -1.287 174.434 176.000 -0.464 0.000 0.927 445 Q CA -0.650 54.990 55.803 -0.273 0.000 0.939 445 Q CB 1.672 30.331 28.738 -0.132 0.000 1.201 445 Q HN -0.188 7.909 8.270 -0.289 0.000 0.426 446 H N 4.087 123.155 119.070 -0.004 0.000 2.495 446 H HA 0.852 5.634 4.556 0.000 -0.226 0.348 446 H C -0.534 174.783 175.328 -0.018 0.000 1.113 446 H CA -1.252 54.792 56.048 -0.006 0.000 1.195 446 H CB 2.545 32.303 29.762 -0.007 0.000 1.521 446 H HN 0.305 8.594 8.280 0.015 0.000 0.509 447 I N 5.178 125.799 120.570 0.085 0.000 2.436 447 I HA 0.210 4.385 4.170 0.008 0.000 0.289 447 I C -1.304 174.808 176.117 -0.009 0.000 1.010 447 I CA -2.207 59.103 61.300 0.017 0.000 1.098 447 I CB 1.843 39.837 38.000 -0.011 0.000 1.266 447 I HN 0.644 8.915 8.210 0.101 0.000 0.434 448 S N 6.142 121.809 115.700 -0.054 0.000 2.489 448 S HA 0.760 5.378 4.470 -0.091 -0.203 0.291 448 S C -0.789 173.696 174.600 -0.192 0.000 1.151 448 S CA -1.435 56.698 58.200 -0.112 0.000 1.082 448 S CB 1.531 64.662 63.200 -0.114 0.000 1.019 448 S HN 0.090 8.370 8.310 -0.051 0.000 0.492 449 L N 3.148 124.210 121.223 -0.268 0.000 2.331 449 L HA 0.551 4.699 4.340 -0.320 0.000 0.268 449 L C 0.567 177.142 176.870 -0.491 0.000 1.015 449 L CA -1.673 52.961 54.840 -0.342 0.000 0.807 449 L CB 1.736 43.628 42.059 -0.278 0.000 1.293 449 L HN -0.072 8.004 8.230 -0.255 0.000 0.451 450 T N -3.980 110.346 114.554 -0.379 0.000 3.019 450 T HA 0.093 4.153 4.350 -0.484 0.000 0.247 450 T C -0.239 174.334 174.700 -0.211 0.000 0.992 450 T CA 0.729 62.626 62.100 -0.339 0.000 1.036 450 T CB 1.056 69.810 68.868 -0.190 0.000 1.063 450 T HN 0.236 8.298 8.240 -0.298 0.000 0.476 451 N N -0.169 118.428 118.700 -0.172 0.000 2.284 451 N HA 0.068 4.633 4.740 -0.291 0.000 0.289 451 N C 0.945 176.422 175.510 -0.055 0.000 1.179 451 N CA -1.277 51.679 53.050 -0.156 0.000 0.774 451 N CB 2.137 40.597 38.487 -0.044 0.000 1.548 451 N HN -0.589 7.690 8.380 -0.169 0.000 0.473 452 F N 1.064 121.121 119.950 0.178 0.000 2.171 452 F HA -0.225 4.449 4.527 0.245 0.000 0.300 452 F C 0.824 176.763 175.800 0.231 0.000 1.090 452 F CA 2.308 60.427 58.000 0.197 0.000 1.293 452 F CB 0.070 39.142 39.000 0.120 0.000 1.013 452 F HN 0.438 8.550 8.300 -0.313 0.000 0.486 453 L N -3.835 117.588 121.223 0.335 0.000 2.872 453 L HA 0.182 4.662 4.340 0.234 0.000 0.245 453 L C -1.043 175.967 176.870 0.233 0.000 1.211 453 L CA -1.206 53.780 54.840 0.243 0.000 1.013 453 L CB 0.073 42.228 42.059 0.159 0.000 1.326 453 L HN -0.530 7.867 8.230 0.278 0.000 0.525 454 D N 1.917 122.467 120.400 0.249 0.000 2.542 454 D HA -0.108 4.593 4.640 0.102 0.000 0.242 454 D C 0.659 177.113 176.300 0.258 0.000 1.207 454 D CA 0.446 54.537 54.000 0.153 0.000 1.172 454 D CB -0.779 40.028 40.800 0.011 0.000 1.126 454 D HN -0.677 7.664 8.370 0.265 0.189 0.500 455 S N 5.941 121.771 115.700 0.217 0.000 2.383 455 S HA -0.355 4.298 4.470 0.306 0.000 0.229 455 S C 1.943 176.637 174.600 0.157 0.000 1.030 455 S CA 3.324 61.650 58.200 0.210 0.000 1.002 455 S CB -0.362 62.904 63.200 0.111 0.000 0.829 455 S HN 0.446 8.826 8.310 0.158 0.025 0.467 456 G N 2.897 111.751 108.800 0.089 0.000 2.421 456 G HA2 -0.260 3.729 3.960 0.049 0.000 0.216 456 G HA3 -0.260 3.716 3.960 0.027 0.000 0.216 456 G C 1.190 176.106 174.900 0.026 0.000 1.171 456 G CA 1.853 46.981 45.100 0.047 0.000 0.775 456 G HN -0.235 8.122 8.290 0.080 -0.018 0.543 457 L N 1.720 122.932 121.223 -0.018 0.000 2.017 457 L HA -0.445 3.848 4.340 -0.078 0.000 0.208 457 L C 2.092 178.904 176.870 -0.097 0.000 1.073 457 L CA 2.997 57.775 54.840 -0.105 0.000 0.745 457 L CB -0.207 41.717 42.059 -0.226 0.000 0.894 457 L HN 0.229 8.866 8.230 -0.011 -0.413 0.432 458 Y N -1.859 118.446 120.300 0.008 0.000 2.128 458 Y HA -0.486 4.072 4.550 0.015 0.000 0.284 458 Y C 2.573 178.480 175.900 0.011 0.000 1.154 458 Y CA 4.252 62.361 58.100 0.014 0.000 1.149 458 Y CB -0.611 37.863 38.460 0.023 0.000 0.976 458 Y HN -0.214 8.099 8.280 0.056 0.000 0.505 459 T N 2.351 117.008 114.554 0.171 0.000 2.708 459 T HA -0.494 3.916 4.350 0.099 0.000 0.266 459 T C 2.104 176.840 174.700 0.060 0.000 1.037 459 T CA 5.053 67.212 62.100 0.097 0.000 1.146 459 T CB -0.389 68.522 68.868 0.070 0.000 0.865 459 T HN 0.315 8.556 8.240 0.181 0.107 0.435 460 S N 2.905 118.628 115.700 0.038 0.000 2.368 460 S HA -0.356 4.123 4.470 0.016 0.000 0.225 460 S C 2.085 176.694 174.600 0.015 0.000 1.030 460 S CA 3.838 62.048 58.200 0.015 0.000 0.999 460 S CB -0.178 63.019 63.200 -0.004 0.000 0.844 460 S HN -0.318 8.014 8.310 0.037 0.000 0.459 461 L N 0.664 121.895 121.223 0.013 0.000 2.046 461 L HA -0.384 3.957 4.340 0.001 0.000 0.208 461 L C 1.835 178.727 176.870 0.037 0.000 1.077 461 L CA 3.205 58.053 54.840 0.013 0.000 0.747 461 L CB -0.258 41.801 42.059 -0.001 0.000 0.896 461 L HN 0.154 8.388 8.230 0.007 0.000 0.432 462 T N 1.661 116.251 114.554 0.061 0.000 2.708 462 T HA -0.481 3.904 4.350 0.058 0.000 0.266 462 T C 2.046 176.767 174.700 0.035 0.000 1.037 462 T CA 5.736 67.870 62.100 0.056 0.000 1.146 462 T CB -0.361 68.547 68.868 0.066 0.000 0.865 462 T HN -0.083 8.204 8.240 0.078 0.000 0.435 463 E N 0.875 121.093 120.200 0.029 0.000 2.118 463 E HA -0.415 3.944 4.350 0.015 0.000 0.195 463 E C 2.400 179.009 176.600 0.015 0.000 0.992 463 E CA 3.339 59.749 56.400 0.018 0.000 0.804 463 E CB -0.395 29.313 29.700 0.014 0.000 0.741 463 E HN -0.368 8.013 8.360 0.035 0.000 0.458 464 R N -0.550 119.960 120.500 0.017 0.000 2.073 464 R HA -0.256 4.094 4.340 0.018 0.000 0.234 464 R C 2.658 178.971 176.300 0.023 0.000 1.134 464 R CA 3.291 59.402 56.100 0.018 0.000 0.952 464 R CB -0.018 30.290 30.300 0.014 0.000 0.850 464 R HN -0.433 7.762 8.270 0.019 0.086 0.433 465 L N -0.630 120.607 121.223 0.024 0.000 2.046 465 L HA -0.360 3.997 4.340 0.028 0.000 0.208 465 L C 2.281 179.168 176.870 0.028 0.000 1.077 465 L CA 3.112 57.969 54.840 0.028 0.000 0.747 465 L CB -0.305 41.772 42.059 0.031 0.000 0.896 465 L HN -0.061 8.184 8.230 0.025 0.000 0.432 466 V N -0.685 119.241 119.914 0.021 0.000 2.287 466 V HA -0.526 3.604 4.120 0.016 0.000 0.248 466 V C 1.887 177.982 176.094 0.003 0.000 1.053 466 V CA 3.695 66.002 62.300 0.012 0.000 1.027 466 V CB -1.293 30.534 31.823 0.006 0.000 0.646 466 V HN -0.127 8.068 8.190 0.021 0.008 0.447 467 A N -0.967 121.852 122.820 -0.002 0.000 1.902 467 A HA -0.329 3.949 4.320 -0.071 0.000 0.217 467 A C 1.729 179.326 177.584 0.022 0.000 1.181 467 A CA 3.270 55.294 52.037 -0.022 0.000 0.623 467 A CB -0.821 18.175 19.000 -0.006 0.000 0.818 467 A HN -0.150 7.926 8.150 0.005 0.077 0.443 468 A N -3.665 119.187 122.820 0.054 0.000 2.014 468 A HA -0.174 4.223 4.320 0.127 0.000 0.218 468 A C 1.471 179.104 177.584 0.082 0.000 1.163 468 A CA 2.028 54.114 52.037 0.081 0.000 0.652 468 A CB -0.555 18.476 19.000 0.052 0.000 0.808 468 A HN -0.121 7.974 8.150 0.040 0.079 0.449 469 Q N -1.990 117.848 119.800 0.063 0.000 2.046 469 Q HA -0.226 4.174 4.340 0.100 0.000 0.200 469 Q C 2.153 178.204 176.000 0.085 0.000 0.975 469 Q CA 2.287 58.136 55.803 0.076 0.000 0.836 469 Q CB 0.260 29.029 28.738 0.052 0.000 0.896 469 Q HN -0.314 7.842 8.270 0.045 0.141 0.428 470 R N -2.125 118.403 120.500 0.047 0.000 2.064 470 R HA -0.172 4.193 4.340 0.043 0.000 0.228 470 R C 1.220 177.582 176.300 0.103 0.000 1.144 470 R CA 1.890 58.010 56.100 0.034 0.000 0.932 470 R CB 0.384 30.652 30.300 -0.053 0.000 0.833 470 R HN -0.614 7.669 8.270 0.022 0.000 0.429 471 H N 0.000 119.082 119.070 0.020 0.000 2.539 471 H HA 0.000 4.562 4.556 0.011 0.000 0.296 471 H CA 0.000 56.055 56.048 0.011 0.000 1.023 471 H CB 0.000 29.764 29.762 0.003 0.000 1.292 471 H HN 0.000 8.313 8.280 0.055 0.000 0.496