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 2ebt_1_A DATA FIRST_RESID 358 DATA SEQUENCE GSSGSSGPDL EKRRIHYCDY PGCTKVYTKS SHLKAHLRTH TGEKPYKCTW DATA SEQUENCE EGCDWRFARS DELTRHYRKH TGAKPFQCGV CNRSFSRSDH LALHMKRHQN 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 358 G HA2 0.000 nan 3.960 nan 0.000 0.244 358 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 358 G C 0.000 174.902 174.900 0.003 0.000 0.946 358 G CA 0.000 45.102 45.100 0.003 0.000 0.502 359 S N 1.582 117.284 115.700 0.003 0.000 2.930 359 S HA 0.066 4.537 4.470 0.003 0.000 0.253 359 S C 0.859 175.461 174.600 0.003 0.000 1.083 359 S CA -0.105 58.096 58.200 0.003 0.000 0.836 359 S CB 1.070 64.271 63.200 0.003 0.000 0.814 359 S HN -0.024 8.288 8.310 0.003 0.000 0.467 360 S N 1.775 117.477 115.700 0.003 0.000 2.617 360 S HA 0.029 4.501 4.470 0.003 0.000 0.255 360 S C -0.318 174.284 174.600 0.004 0.000 1.318 360 S CA -0.240 57.962 58.200 0.003 0.000 0.978 360 S CB 0.544 63.746 63.200 0.003 0.000 0.961 360 S HN -0.244 8.068 8.310 0.003 0.000 0.582 361 G N -0.182 108.620 108.800 0.004 0.000 2.608 361 G HA2 0.473 4.436 3.960 0.005 0.000 0.291 361 G HA3 0.473 4.436 3.960 0.005 0.000 0.291 361 G C -2.122 172.780 174.900 0.004 0.000 1.425 361 G CA -0.210 44.892 45.100 0.004 0.000 0.787 361 G HN 0.246 8.538 8.290 0.004 0.000 0.484 362 S N -0.703 115.000 115.700 0.005 0.000 2.586 362 S HA 0.270 4.742 4.470 0.005 0.000 0.296 362 S C -0.957 173.647 174.600 0.006 0.000 1.120 362 S CA -0.262 57.941 58.200 0.005 0.000 0.927 362 S CB 0.901 64.104 63.200 0.005 0.000 1.114 362 S HN 0.672 8.985 8.310 0.005 0.000 0.453 363 S N 3.455 119.159 115.700 0.006 0.000 2.709 363 S HA 0.945 5.420 4.470 0.008 0.000 0.302 363 S C -1.276 173.328 174.600 0.007 0.000 1.127 363 S CA -1.132 57.072 58.200 0.007 0.000 0.905 363 S CB 2.890 66.094 63.200 0.008 0.000 1.151 363 S HN 0.399 8.713 8.310 0.005 0.000 0.510 364 G N 0.935 109.740 108.800 0.008 0.000 2.655 364 G HA2 0.422 4.386 3.960 0.006 0.000 0.296 364 G HA3 0.422 4.386 3.960 0.007 0.000 0.296 364 G C -2.914 171.991 174.900 0.009 0.000 1.485 364 G CA -0.808 44.296 45.100 0.007 0.000 0.869 364 G HN 0.479 8.775 8.290 0.009 0.000 0.540 365 P HA 0.497 4.924 4.420 0.012 0.000 0.288 365 P C -1.558 175.749 177.300 0.012 0.000 1.291 365 P CA -0.083 63.023 63.100 0.009 0.000 0.766 365 P CB 1.134 32.837 31.700 0.005 0.000 1.242 366 D N -2.838 117.571 120.400 0.015 0.000 2.643 366 D HA 0.442 5.091 4.640 0.015 0.000 0.283 366 D C -1.357 174.955 176.300 0.021 0.000 1.242 366 D CA -0.659 53.352 54.000 0.019 0.000 0.863 366 D CB 2.679 43.493 40.800 0.024 0.000 1.382 366 D HN 0.345 8.724 8.370 0.015 0.000 0.444 367 L N -4.593 116.643 121.223 0.022 0.000 2.518 367 L HA 0.738 5.096 4.340 0.030 0.000 0.257 367 L C -1.914 174.972 176.870 0.027 0.000 0.980 367 L CA -0.806 54.049 54.840 0.024 0.000 0.837 367 L CB 3.473 45.541 42.059 0.015 0.000 1.410 367 L HN 0.343 8.585 8.230 0.021 0.000 0.410 368 E N -0.368 119.852 120.200 0.032 0.000 2.409 368 E HA 0.082 4.444 4.350 0.020 0.000 0.280 368 E C -1.635 174.981 176.600 0.027 0.000 1.079 368 E CA -0.865 55.551 56.400 0.026 0.000 0.840 368 E CB 1.727 31.443 29.700 0.027 0.000 1.309 368 E HN 0.136 8.519 8.360 0.038 0.000 0.447 369 K N 0.149 120.559 120.400 0.016 0.000 2.584 369 K HA -0.240 4.089 4.320 0.014 0.000 0.277 369 K C -0.126 176.485 176.600 0.019 0.000 0.960 369 K CA 0.518 56.813 56.287 0.013 0.000 0.975 369 K CB 0.533 33.036 32.500 0.006 0.000 0.885 369 K HN 0.152 8.410 8.250 0.013 0.000 0.515 370 R N 1.674 122.187 120.500 0.020 0.000 2.309 370 R HA -0.059 4.319 4.340 0.063 0.000 0.331 370 R C -0.448 175.855 176.300 0.005 0.000 1.116 370 R CA 0.154 56.274 56.100 0.033 0.000 0.970 370 R CB -0.571 29.747 30.300 0.030 0.000 1.024 370 R HN 0.213 8.492 8.270 0.016 0.000 0.472 371 R N 4.228 124.710 120.500 -0.030 0.000 2.923 371 R HA 0.282 4.582 4.340 -0.066 0.000 0.252 371 R C -1.838 174.349 176.300 -0.188 0.000 1.130 371 R CA -2.430 53.600 56.100 -0.116 0.000 1.043 371 R CB 2.306 32.505 30.300 -0.169 0.000 1.205 371 R HN -0.093 8.176 8.270 -0.000 0.000 0.495 372 I N 0.388 120.815 120.570 -0.239 0.000 2.352 372 I HA 0.063 4.134 4.170 -0.165 0.000 0.290 372 I C -0.420 175.290 176.117 -0.678 0.000 1.036 372 I CA -0.739 60.349 61.300 -0.352 0.000 1.336 372 I CB 0.109 37.889 38.000 -0.367 0.000 1.407 372 I HN 0.185 8.290 8.210 -0.175 0.000 0.497 373 H N 7.443 126.271 119.070 -0.403 0.000 2.527 373 H HA 0.231 4.645 4.556 -0.237 0.000 0.321 373 H C -1.052 174.048 175.328 -0.380 0.000 1.087 373 H CA -1.173 54.700 56.048 -0.292 0.000 1.337 373 H CB 1.334 31.070 29.762 -0.042 0.000 1.440 373 H HN -0.144 8.161 8.280 0.041 0.000 0.490 374 Y N 1.118 121.516 120.300 0.163 0.000 2.331 374 Y HA 0.035 4.651 4.550 0.110 0.000 0.338 374 Y C -0.160 175.842 175.900 0.169 0.000 0.976 374 Y CA -1.435 56.740 58.100 0.127 0.000 1.137 374 Y CB 0.332 38.835 38.460 0.071 0.000 1.172 374 Y HN 0.148 8.521 8.280 0.155 0.000 0.478 375 C N 6.654 126.147 119.300 0.321 0.000 2.523 375 C HA -0.192 4.476 4.460 0.348 0.000 0.406 375 C C 1.700 176.863 174.990 0.290 0.000 1.449 375 C CA 0.809 60.033 59.018 0.342 0.000 1.588 375 C CB 0.010 28.006 27.740 0.426 0.000 2.514 375 C HN 0.569 8.967 8.230 0.280 0.000 0.606 376 D N 8.701 129.255 120.400 0.256 0.000 2.856 376 D HA -0.014 4.717 4.640 0.152 0.000 0.242 376 D C -1.750 174.647 176.300 0.161 0.000 1.226 376 D CA -0.122 53.985 54.000 0.179 0.000 0.855 376 D CB -1.350 39.539 40.800 0.148 0.000 1.065 376 D HN 0.460 8.991 8.370 0.268 0.000 0.462 377 Y N 0.423 120.727 120.300 0.007 0.000 2.429 377 Y HA 0.233 4.704 4.550 -0.132 0.000 0.342 377 Y C -2.343 173.512 175.900 -0.074 0.000 1.004 377 Y CA -3.211 54.809 58.100 -0.132 0.000 1.075 377 Y CB 2.822 40.998 38.460 -0.474 0.000 1.214 377 Y HN -0.606 7.711 8.280 0.268 0.124 0.455 378 P HA 0.118 4.483 4.420 -0.092 0.000 0.271 378 P C 0.046 177.335 177.300 -0.018 0.000 1.220 378 P CA 0.116 63.103 63.100 -0.187 0.000 0.768 378 P CB 0.502 32.027 31.700 -0.290 0.000 0.848 379 G N 3.783 112.611 108.800 0.048 0.000 2.640 379 G HA2 -0.367 3.639 3.960 0.076 0.000 0.226 379 G HA3 -0.367 3.666 3.960 0.122 0.000 0.226 379 G C -0.362 174.636 174.900 0.164 0.000 1.222 379 G CA -0.005 45.158 45.100 0.105 0.000 0.729 379 G HN 0.493 8.797 8.290 0.025 0.000 0.516 380 C N 3.168 122.621 119.300 0.254 0.000 2.563 380 C HA -0.067 4.571 4.460 0.297 0.000 0.411 380 C C 0.244 175.359 174.990 0.208 0.000 1.386 380 C CA 0.121 59.321 59.018 0.302 0.000 1.703 380 C CB 0.114 28.127 27.740 0.456 0.000 2.596 380 C HN -0.226 8.084 8.230 0.299 0.099 0.605 381 T N 4.165 118.816 114.554 0.163 0.000 3.415 381 T HA 0.046 4.461 4.350 0.109 0.000 0.282 381 T C -0.797 173.927 174.700 0.040 0.000 1.007 381 T CA -0.734 61.425 62.100 0.099 0.000 0.958 381 T CB 0.012 68.921 68.868 0.069 0.000 1.171 381 T HN 0.049 8.393 8.240 0.173 0.000 0.500 382 K N 3.693 124.113 120.400 0.033 0.000 2.182 382 K HA 0.387 4.577 4.320 -0.216 0.000 0.262 382 K C -1.764 174.707 176.600 -0.216 0.000 0.957 382 K CA -0.815 55.377 56.287 -0.158 0.000 0.842 382 K CB 1.627 34.003 32.500 -0.207 0.000 1.099 382 K HN -0.518 7.749 8.250 0.129 0.060 0.438 383 V N -1.182 118.413 119.914 -0.533 0.000 3.102 383 V HA 0.631 4.748 4.120 -0.124 -0.072 0.312 383 V C -1.168 174.387 176.094 -0.898 0.000 1.135 383 V CA -3.211 58.836 62.300 -0.423 0.000 1.022 383 V CB 3.115 34.809 31.823 -0.216 0.000 1.056 383 V HN 0.088 7.870 8.190 -0.679 0.000 0.436 384 Y N -0.153 120.118 120.300 -0.049 0.000 2.480 384 Y HA 0.186 4.731 4.550 -0.009 0.000 0.329 384 Y C -0.669 175.255 175.900 0.040 0.000 1.127 384 Y CA -0.401 57.694 58.100 -0.008 0.000 1.037 384 Y CB 4.018 42.481 38.460 0.005 0.000 1.320 384 Y HN 0.093 8.389 8.280 0.027 0.000 0.446 385 T N -1.112 113.557 114.554 0.191 0.000 3.406 385 T HA -0.036 4.629 4.350 0.291 -0.140 0.244 385 T C -0.852 173.940 174.700 0.152 0.000 0.949 385 T CA -0.005 62.212 62.100 0.194 0.000 0.926 385 T CB -0.431 68.496 68.868 0.097 0.000 1.089 385 T HN 0.154 8.499 8.240 0.175 0.000 0.604 386 K N 0.917 121.337 120.400 0.033 0.000 2.498 386 K HA 0.175 4.414 4.320 -0.136 0.000 0.254 386 K C -0.122 176.230 176.600 -0.413 0.000 0.933 386 K CA -0.776 55.413 56.287 -0.164 0.000 0.806 386 K CB 3.840 36.239 32.500 -0.169 0.000 1.301 386 K HN -0.987 7.193 8.250 0.091 0.124 0.432 387 S N 1.725 117.173 115.700 -0.420 0.000 2.470 387 S HA -0.119 4.028 4.470 -0.538 0.000 0.225 387 S C 1.184 175.668 174.600 -0.194 0.000 1.006 387 S CA 2.244 60.219 58.200 -0.375 0.000 0.934 387 S CB -0.013 63.055 63.200 -0.220 0.000 0.778 387 S HN 0.526 8.663 8.310 -0.288 0.000 0.517 388 S N 1.826 117.415 115.700 -0.186 0.000 2.388 388 S HA -0.131 4.282 4.470 -0.094 0.000 0.223 388 S C 1.766 176.320 174.600 -0.077 0.000 1.034 388 S CA 2.021 60.139 58.200 -0.135 0.000 0.963 388 S CB -0.163 62.934 63.200 -0.170 0.000 0.827 388 S HN -0.209 7.931 8.310 -0.228 0.033 0.481 389 H N 1.856 120.831 119.070 -0.158 0.000 2.353 389 H HA -0.195 4.242 4.556 -0.198 0.000 0.300 389 H C 2.161 177.298 175.328 -0.319 0.000 1.090 389 H CA 2.368 58.276 56.048 -0.234 0.000 1.327 389 H CB -0.037 29.576 29.762 -0.248 0.000 1.383 389 H HN -0.104 8.056 8.280 -0.201 0.000 0.508 390 L N -0.515 120.635 121.223 -0.120 0.000 1.970 390 L HA -0.304 3.939 4.340 -0.161 0.000 0.212 390 L C 0.925 177.796 176.870 0.001 0.000 1.071 390 L CA 3.379 58.178 54.840 -0.069 0.000 0.751 390 L CB -0.313 41.753 42.059 0.010 0.000 0.889 390 L HN -0.509 7.663 8.230 -0.095 0.000 0.432 391 K N -1.740 118.650 120.400 -0.016 0.000 2.089 391 K HA -0.508 3.823 4.320 0.018 0.000 0.210 391 K C 2.272 178.857 176.600 -0.025 0.000 1.048 391 K CA 3.539 59.822 56.287 -0.006 0.000 0.926 391 K CB -0.442 32.047 32.500 -0.018 0.000 0.714 391 K HN -0.760 7.464 8.250 -0.043 0.000 0.448 392 A N -3.233 119.563 122.820 -0.040 0.000 1.933 392 A HA -0.184 4.105 4.320 -0.051 0.000 0.218 392 A C 1.270 178.806 177.584 -0.079 0.000 1.175 392 A CA 2.688 54.691 52.037 -0.056 0.000 0.628 392 A CB -0.694 18.274 19.000 -0.052 0.000 0.814 392 A HN -0.566 7.549 8.150 -0.041 0.011 0.444 393 H N -0.139 118.819 119.070 -0.186 0.000 2.326 393 H HA -0.222 4.210 4.556 -0.206 0.000 0.301 393 H C 2.368 177.598 175.328 -0.164 0.000 1.081 393 H CA 2.865 58.794 56.048 -0.198 0.000 1.334 393 H CB 0.098 29.720 29.762 -0.233 0.000 1.385 393 H HN -0.533 7.606 8.280 -0.032 0.121 0.504 394 L N -0.485 120.566 121.223 -0.286 0.000 2.089 394 L HA -0.427 3.715 4.340 -0.331 0.000 0.213 394 L C 2.023 178.737 176.870 -0.260 0.000 1.079 394 L CA 3.602 58.294 54.840 -0.247 0.000 0.758 394 L CB -0.579 41.485 42.059 0.009 0.000 0.891 394 L HN 0.192 8.410 8.230 -0.019 0.000 0.433 395 R N -4.024 116.361 120.500 -0.191 0.000 2.174 395 R HA -0.417 3.871 4.340 -0.087 0.000 0.253 395 R C 1.287 177.474 176.300 -0.188 0.000 1.165 395 R CA 3.051 59.067 56.100 -0.139 0.000 0.984 395 R CB -0.359 29.879 30.300 -0.103 0.000 0.873 395 R HN -0.667 7.490 8.270 -0.156 0.019 0.456 396 T N -4.668 109.685 114.554 -0.336 0.000 2.777 396 T HA -0.247 3.973 4.350 -0.216 0.000 0.266 396 T C 1.197 175.683 174.700 -0.356 0.000 1.040 396 T CA 3.195 65.080 62.100 -0.358 0.000 1.141 396 T CB 0.165 68.746 68.868 -0.479 0.000 0.868 396 T HN -0.115 7.715 8.240 -0.432 0.150 0.444 397 H N 0.290 119.129 119.070 -0.385 0.000 2.357 397 H HA -0.099 4.175 4.556 -0.471 0.000 0.301 397 H C 0.943 176.165 175.328 -0.176 0.000 1.082 397 H CA 1.504 57.274 56.048 -0.463 0.000 1.342 397 H CB 0.394 29.624 29.762 -0.886 0.000 1.389 397 H HN -0.144 7.627 8.280 -0.677 0.103 0.511 398 T N -0.950 113.604 114.554 -0.001 0.000 2.780 398 T HA -0.112 4.284 4.350 0.077 0.000 0.294 398 T C -0.577 174.130 174.700 0.011 0.000 0.949 398 T CA 0.597 62.718 62.100 0.034 0.000 1.074 398 T CB -0.079 68.809 68.868 0.033 0.000 0.910 398 T HN -0.506 7.701 8.240 -0.055 0.000 0.501 399 G N 6.430 115.249 108.800 0.032 0.000 2.704 399 G HA2 0.167 4.138 3.960 0.019 0.000 0.118 399 G HA3 0.167 4.141 3.960 0.024 0.000 0.118 399 G C -2.422 172.501 174.900 0.039 0.000 1.197 399 G CA 0.454 45.571 45.100 0.028 0.000 1.152 399 G HN -0.046 8.275 8.290 0.051 0.000 0.571 400 E N -1.043 119.185 120.200 0.048 0.000 2.478 400 E HA 0.049 4.426 4.350 0.045 0.000 0.293 400 E C -2.127 174.514 176.600 0.068 0.000 1.011 400 E CA 0.254 56.683 56.400 0.047 0.000 0.834 400 E CB 1.896 31.615 29.700 0.032 0.000 1.226 400 E HN -0.049 8.342 8.360 0.052 0.000 0.419 401 K N 4.341 124.780 120.400 0.065 0.000 2.687 401 K HA 0.394 4.883 4.320 0.154 -0.077 0.197 401 K C -1.899 174.739 176.600 0.063 0.000 1.049 401 K CA -1.847 54.501 56.287 0.101 0.000 1.030 401 K CB 0.576 33.133 32.500 0.094 0.000 1.261 401 K HN 0.192 8.470 8.250 0.048 0.000 0.565 402 P HA -0.114 4.264 4.420 -0.070 0.000 0.217 402 P C -0.412 176.826 177.300 -0.102 0.000 1.151 402 P CA 0.835 63.860 63.100 -0.125 0.000 0.828 402 P CB 0.450 31.970 31.700 -0.300 0.000 0.788 403 Y N -1.019 119.351 120.300 0.117 0.000 2.605 403 Y HA -0.246 4.386 4.550 0.136 0.000 0.336 403 Y C -0.645 175.372 175.900 0.196 0.000 1.111 403 Y CA 0.679 58.877 58.100 0.162 0.000 1.422 403 Y CB -0.456 38.126 38.460 0.202 0.000 1.193 403 Y HN -0.638 7.646 8.280 0.008 0.000 0.526 404 K N 4.961 125.548 120.400 0.312 0.000 2.316 404 K HA 0.354 4.935 4.320 0.250 -0.111 0.251 404 K C -1.425 175.390 176.600 0.359 0.000 0.934 404 K CA -2.117 54.332 56.287 0.270 0.000 0.802 404 K CB 3.283 35.882 32.500 0.165 0.000 1.171 404 K HN 0.082 8.499 8.250 0.279 0.000 0.426 405 C N 5.459 125.014 119.300 0.424 0.000 2.610 405 C HA 0.058 4.912 4.460 0.656 0.000 0.382 405 C C 1.091 176.361 174.990 0.467 0.000 1.287 405 C CA -0.458 58.901 59.018 0.567 0.000 1.640 405 C CB -1.307 26.852 27.740 0.698 0.000 2.335 405 C HN 0.256 8.703 8.230 0.361 0.000 0.577 406 T N 9.002 123.845 114.554 0.481 0.000 3.624 406 T HA 0.035 4.540 4.350 0.257 0.000 0.231 406 T C -0.725 174.220 174.700 0.409 0.000 0.865 406 T CA -0.784 61.531 62.100 0.357 0.000 0.926 406 T CB -1.513 67.516 68.868 0.268 0.000 1.189 406 T HN 0.331 8.888 8.240 0.527 0.000 0.640 407 W N 2.319 123.706 121.300 0.145 0.000 2.576 407 W HA 0.251 4.906 4.660 -0.008 0.000 0.360 407 W C -1.491 174.997 176.519 -0.052 0.000 1.109 407 W CA -0.675 56.640 57.345 -0.050 0.000 1.237 407 W CB 2.636 31.844 29.460 -0.421 0.000 1.369 407 W HN -0.360 7.989 8.180 0.463 0.109 0.609 408 E N 1.721 121.496 120.200 -0.708 0.000 2.217 408 E HA -0.161 4.066 4.350 -0.205 0.000 0.279 408 E C 0.520 177.096 176.600 -0.040 0.000 1.068 408 E CA 1.064 57.239 56.400 -0.375 0.000 0.882 408 E CB -0.443 28.945 29.700 -0.521 0.000 1.039 408 E HN 0.117 7.394 8.360 -1.805 0.000 0.418 409 G N 5.749 114.585 108.800 0.060 0.000 2.527 409 G HA2 -0.370 3.665 3.960 0.126 0.000 0.218 409 G HA3 -0.370 3.716 3.960 0.211 0.000 0.218 409 G C -0.807 174.211 174.900 0.197 0.000 1.177 409 G CA -0.277 44.916 45.100 0.156 0.000 0.695 409 G HN 0.398 8.700 8.290 0.020 0.000 0.517 410 C N 3.125 122.597 119.300 0.286 0.000 2.634 410 C HA -0.062 4.610 4.460 0.353 0.000 0.418 410 C C -0.718 174.400 174.990 0.213 0.000 1.373 410 C CA 1.125 60.342 59.018 0.331 0.000 1.756 410 C CB -0.137 27.863 27.740 0.433 0.000 2.589 410 C HN -0.487 7.869 8.230 0.352 0.086 0.602 411 D N 5.829 126.275 120.400 0.077 0.000 2.740 411 D HA 0.233 4.898 4.640 0.041 0.000 0.301 411 D C -1.285 174.909 176.300 -0.176 0.000 1.408 411 D CA -0.492 53.476 54.000 -0.053 0.000 0.808 411 D CB 0.190 40.907 40.800 -0.140 0.000 1.128 411 D HN 0.264 8.653 8.370 0.032 0.000 0.465 412 W N -1.297 120.009 121.300 0.010 0.000 2.260 412 W HA 0.098 4.667 4.660 -0.151 0.000 0.366 412 W C -0.885 175.477 176.519 -0.262 0.000 1.315 412 W CA -0.644 56.598 57.345 -0.172 0.000 1.458 412 W CB 1.344 30.628 29.460 -0.292 0.000 1.255 412 W HN -0.771 7.596 8.180 0.311 0.000 0.671 413 R N -3.134 117.257 120.500 -0.182 0.000 2.739 413 R HA 0.509 4.904 4.340 -0.067 -0.095 0.271 413 R C -1.620 174.335 176.300 -0.576 0.000 1.010 413 R CA -0.823 55.141 56.100 -0.227 0.000 0.897 413 R CB 3.800 34.092 30.300 -0.013 0.000 1.236 413 R HN -0.001 8.206 8.270 -0.104 0.000 0.466 414 F N -1.515 118.542 119.950 0.179 0.000 2.640 414 F HA 0.345 4.934 4.527 0.103 0.000 0.324 414 F C -1.008 174.929 175.800 0.228 0.000 1.077 414 F CA -1.252 56.832 58.000 0.141 0.000 0.965 414 F CB 3.037 42.076 39.000 0.065 0.000 1.351 414 F HN 0.629 8.995 8.300 0.295 0.111 0.487 415 A N -1.592 121.457 122.820 0.381 0.000 1.963 415 A HA 0.047 4.603 4.320 0.393 0.000 0.207 415 A C -0.193 177.588 177.584 0.328 0.000 1.243 415 A CA 0.993 53.234 52.037 0.340 0.000 0.728 415 A CB 1.106 20.222 19.000 0.194 0.000 0.895 415 A HN 0.279 8.642 8.150 0.355 0.000 0.467 416 R N -1.205 119.369 120.500 0.123 0.000 2.308 416 R HA 0.065 4.400 4.340 -0.008 0.000 0.305 416 R C 0.745 176.829 176.300 -0.361 0.000 1.053 416 R CA -0.658 55.406 56.100 -0.060 0.000 0.957 416 R CB 0.863 31.136 30.300 -0.046 0.000 1.022 416 R HN -0.120 8.237 8.270 0.145 0.000 0.461 417 S N 5.226 120.567 115.700 -0.598 0.000 2.359 417 S HA -0.384 3.283 4.470 -1.338 0.000 0.224 417 S C 1.508 175.872 174.600 -0.394 0.000 1.035 417 S CA 4.528 62.260 58.200 -0.781 0.000 1.018 417 S CB -0.151 62.746 63.200 -0.505 0.000 0.876 417 S HN 0.675 8.753 8.310 -0.387 0.000 0.448 418 D N -0.332 119.916 120.400 -0.252 0.000 2.123 418 D HA -0.280 4.261 4.640 -0.165 0.000 0.196 418 D C 1.977 178.148 176.300 -0.215 0.000 0.992 418 D CA 3.523 57.413 54.000 -0.184 0.000 0.833 418 D CB -0.351 40.372 40.800 -0.127 0.000 0.954 418 D HN 0.195 8.432 8.370 -0.221 0.000 0.455 419 E N -1.331 118.726 120.200 -0.239 0.000 2.049 419 E HA -0.306 3.896 4.350 -0.248 0.000 0.198 419 E C 2.454 178.725 176.600 -0.549 0.000 1.007 419 E CA 2.792 59.003 56.400 -0.314 0.000 0.809 419 E CB -0.606 28.955 29.700 -0.231 0.000 0.749 419 E HN 0.101 8.335 8.360 -0.209 0.000 0.450 420 L N -0.168 120.707 121.223 -0.580 0.000 1.970 420 L HA -0.350 3.233 4.340 -1.263 0.000 0.212 420 L C 1.567 178.311 176.870 -0.209 0.000 1.071 420 L CA 3.504 58.008 54.840 -0.560 0.000 0.751 420 L CB -0.374 41.610 42.059 -0.126 0.000 0.889 420 L HN -0.535 7.438 8.230 -0.428 0.000 0.432 421 T N 0.787 115.247 114.554 -0.157 0.000 2.624 421 T HA -0.615 3.705 4.350 -0.048 0.000 0.266 421 T C 2.141 176.804 174.700 -0.061 0.000 1.050 421 T CA 5.046 67.095 62.100 -0.085 0.000 1.163 421 T CB -0.441 68.362 68.868 -0.109 0.000 0.861 421 T HN -0.388 7.729 8.240 -0.206 0.000 0.443 422 R N 0.205 120.630 120.500 -0.124 0.000 2.083 422 R HA -0.420 3.861 4.340 -0.099 0.000 0.237 422 R C 2.187 178.406 176.300 -0.135 0.000 1.137 422 R CA 3.302 59.329 56.100 -0.123 0.000 0.951 422 R CB 0.015 30.232 30.300 -0.140 0.000 0.851 422 R HN -0.497 7.679 8.270 -0.164 -0.005 0.434 423 H N -0.421 118.480 119.070 -0.280 0.000 2.319 423 H HA -0.308 4.089 4.556 -0.267 0.000 0.299 423 H C 2.447 177.643 175.328 -0.221 0.000 1.092 423 H CA 3.389 59.270 56.048 -0.279 0.000 1.302 423 H CB -0.048 29.469 29.762 -0.408 0.000 1.373 423 H HN -0.557 7.537 8.280 -0.200 0.066 0.497 424 Y N 0.154 120.287 120.300 -0.278 0.000 2.193 424 Y HA -0.377 4.053 4.550 -0.200 0.000 0.285 424 Y C 1.707 177.391 175.900 -0.360 0.000 1.166 424 Y CA 3.921 61.883 58.100 -0.230 0.000 1.181 424 Y CB -0.044 38.423 38.460 0.012 0.000 0.976 424 Y HN 0.558 8.928 8.280 0.151 0.000 0.520 425 R N -2.672 117.747 120.500 -0.134 0.000 2.119 425 R HA -0.349 3.956 4.340 -0.058 0.000 0.246 425 R C 2.503 178.609 176.300 -0.323 0.000 1.146 425 R CA 2.548 58.552 56.100 -0.159 0.000 0.962 425 R CB -0.850 29.375 30.300 -0.125 0.000 0.863 425 R HN -0.562 7.548 8.270 -0.072 0.117 0.442 426 K N -2.238 117.860 120.400 -0.503 0.000 2.074 426 K HA -0.260 3.837 4.320 -0.371 0.000 0.209 426 K C 2.703 178.923 176.600 -0.633 0.000 1.048 426 K CA 2.593 58.540 56.287 -0.566 0.000 0.926 426 K CB -0.665 31.408 32.500 -0.712 0.000 0.713 426 K HN -0.297 7.533 8.250 -0.526 0.104 0.444 427 H N -3.343 115.266 119.070 -0.767 0.000 2.363 427 H HA -0.062 3.976 4.556 -0.863 0.000 0.301 427 H C 1.226 176.126 175.328 -0.714 0.000 1.074 427 H CA 2.326 57.700 56.048 -1.122 0.000 1.354 427 H CB 0.508 28.794 29.762 -2.460 0.000 1.397 427 H HN -0.187 7.256 8.280 -1.206 0.113 0.516 428 T N -4.271 110.058 114.554 -0.375 0.000 3.366 428 T HA 0.023 4.384 4.350 0.018 0.000 0.249 428 T C -0.499 174.163 174.700 -0.063 0.000 1.028 428 T CA 0.564 62.616 62.100 -0.079 0.000 0.938 428 T CB -0.201 68.711 68.868 0.073 0.000 1.046 428 T HN -0.563 7.341 8.240 -0.434 0.076 0.587 429 G N 2.298 111.028 108.800 -0.117 0.000 3.009 429 G HA2 0.003 3.933 3.960 -0.050 0.000 0.183 429 G HA3 0.003 3.897 3.960 -0.110 0.000 0.183 429 G C -1.966 172.890 174.900 -0.073 0.000 1.613 429 G CA 0.226 45.274 45.100 -0.087 0.000 0.910 429 G HN -0.729 7.325 8.290 -0.183 0.126 0.785 430 A N 0.685 123.446 122.820 -0.098 0.000 2.320 430 A HA 0.258 4.551 4.320 -0.046 0.000 0.334 430 A C -1.228 176.306 177.584 -0.084 0.000 1.147 430 A CA -0.514 51.478 52.037 -0.075 0.000 0.820 430 A CB 1.447 20.401 19.000 -0.076 0.000 1.218 430 A HN -0.052 8.021 8.150 -0.128 0.000 0.482 431 K N 0.629 121.002 120.400 -0.044 0.000 2.378 431 K HA 0.288 4.582 4.320 -0.042 0.000 0.252 431 K C -1.013 175.542 176.600 -0.076 0.000 0.931 431 K CA -3.233 53.043 56.287 -0.018 0.000 0.794 431 K CB 1.721 34.270 32.500 0.083 0.000 1.181 431 K HN 0.105 8.337 8.250 -0.029 0.000 0.425 432 P HA -0.010 4.192 4.420 -0.363 0.000 0.239 432 P C -1.156 175.651 177.300 -0.821 0.000 1.184 432 P CA 0.787 63.573 63.100 -0.524 0.000 0.760 432 P CB 0.345 31.626 31.700 -0.697 0.000 0.884 433 F N -1.473 118.541 119.950 0.108 0.000 2.671 433 F HA 0.226 4.823 4.527 0.116 0.000 0.332 433 F C -2.245 173.673 175.800 0.196 0.000 1.189 433 F CA -0.986 57.104 58.000 0.151 0.000 0.988 433 F CB 1.982 41.100 39.000 0.197 0.000 1.258 433 F HN -0.480 7.737 8.300 0.050 0.113 0.471 434 Q N 4.541 124.527 119.800 0.310 0.000 2.285 434 Q HA 0.561 5.274 4.340 0.290 -0.199 0.269 434 Q C -1.209 174.933 176.000 0.235 0.000 1.030 434 Q CA -1.531 54.420 55.803 0.247 0.000 0.788 434 Q CB 3.290 32.107 28.738 0.131 0.000 1.266 434 Q HN -0.147 8.282 8.270 0.265 0.000 0.438 435 C N 5.289 124.753 119.300 0.273 0.000 2.713 435 C HA 0.222 4.812 4.460 0.216 0.000 0.330 435 C C 0.536 175.617 174.990 0.152 0.000 1.416 435 C CA -0.495 58.666 59.018 0.237 0.000 2.351 435 C CB 1.554 29.490 27.740 0.328 0.000 2.388 435 C HN 0.491 8.912 8.230 0.317 0.000 0.729 436 G N 0.243 109.109 108.800 0.110 0.000 2.789 436 G HA2 0.111 4.102 3.960 0.052 0.000 0.207 436 G HA3 0.111 4.085 3.960 0.023 0.000 0.207 436 G C -0.092 174.806 174.900 -0.003 0.000 1.153 436 G CA 1.237 46.362 45.100 0.043 0.000 0.847 436 G HN 0.587 8.954 8.290 0.130 0.000 0.615 437 V N 1.278 121.125 119.914 -0.113 0.000 2.216 437 V HA -0.326 3.719 4.120 -0.126 0.000 0.243 437 V C 1.533 177.618 176.094 -0.015 0.000 1.044 437 V CA 3.893 66.073 62.300 -0.200 0.000 0.995 437 V CB 0.114 31.512 31.823 -0.708 0.000 0.633 437 V HN -0.026 8.070 8.190 -0.158 0.000 0.446 438 C N -4.307 115.081 119.300 0.146 0.000 2.432 438 C HA -0.073 4.508 4.460 0.200 0.000 0.282 438 C C -0.007 175.071 174.990 0.147 0.000 1.388 438 C CA -0.111 59.056 59.018 0.248 0.000 1.777 438 C CB 0.533 28.531 27.740 0.430 0.000 1.882 438 C HN -0.244 8.090 8.230 0.172 0.000 0.520 439 N N -3.023 115.757 118.700 0.133 0.000 2.735 439 N HA -0.455 4.497 4.740 0.098 -0.152 0.248 439 N C -0.905 174.646 175.510 0.068 0.000 1.083 439 N CA 1.179 54.283 53.050 0.091 0.000 0.703 439 N CB -1.539 36.983 38.487 0.058 0.000 1.005 439 N HN 0.151 8.589 8.380 0.153 0.035 0.550 440 R N -1.831 118.712 120.500 0.070 0.000 2.541 440 R HA 0.117 4.417 4.340 -0.068 0.000 0.254 440 R C -0.927 175.302 176.300 -0.118 0.000 1.130 440 R CA -0.616 55.437 56.100 -0.079 0.000 1.152 440 R CB 2.292 32.458 30.300 -0.223 0.000 1.222 440 R HN -0.538 7.810 8.270 0.148 0.011 0.579 441 S N -0.900 114.613 115.700 -0.313 0.000 2.536 441 S HA 0.842 5.518 4.470 0.052 -0.175 0.298 441 S C -0.840 173.490 174.600 -0.450 0.000 1.083 441 S CA -0.957 57.145 58.200 -0.162 0.000 0.995 441 S CB 2.127 65.323 63.200 -0.006 0.000 1.058 441 S HN 0.070 8.146 8.310 -0.390 0.000 0.488 442 F N 3.000 123.063 119.950 0.190 0.000 2.613 442 F HA 0.243 4.871 4.527 0.167 0.000 0.314 442 F C -0.896 175.102 175.800 0.331 0.000 1.075 442 F CA -1.040 57.081 58.000 0.202 0.000 0.945 442 F CB 3.106 42.173 39.000 0.113 0.000 1.310 442 F HN 0.399 8.941 8.300 0.404 0.000 0.467 443 S N -0.115 115.888 115.700 0.504 0.000 2.387 443 S HA -0.080 4.693 4.470 0.505 0.000 0.221 443 S C 0.359 175.184 174.600 0.375 0.000 1.041 443 S CA 0.843 59.326 58.200 0.471 0.000 0.959 443 S CB 0.876 64.329 63.200 0.422 0.000 0.843 443 S HN 0.304 8.912 8.310 0.498 0.000 0.488 444 R N 0.272 120.864 120.500 0.153 0.000 2.573 444 R HA 0.247 4.475 4.340 -0.187 0.000 0.272 444 R C 0.826 176.637 176.300 -0.815 0.000 1.009 444 R CA -0.779 55.170 56.100 -0.252 0.000 1.059 444 R CB 1.671 31.783 30.300 -0.312 0.000 1.112 444 R HN -0.231 8.238 8.270 0.332 0.000 0.517 445 S N 2.860 117.907 115.700 -1.089 0.000 2.348 445 S HA -0.258 3.274 4.470 -1.565 0.000 0.219 445 S C 1.428 175.738 174.600 -0.483 0.000 1.033 445 S CA 3.419 60.974 58.200 -1.074 0.000 0.974 445 S CB -0.353 62.477 63.200 -0.615 0.000 0.868 445 S HN 0.479 8.347 8.310 -0.737 0.000 0.459 446 D N 1.768 121.948 120.400 -0.366 0.000 2.170 446 D HA -0.303 4.233 4.640 -0.174 0.000 0.193 446 D C 1.959 178.139 176.300 -0.200 0.000 1.004 446 D CA 3.144 56.995 54.000 -0.249 0.000 0.860 446 D CB -0.282 40.367 40.800 -0.250 0.000 0.931 446 D HN 0.512 8.658 8.370 -0.373 0.000 0.448 447 H N -1.165 117.765 119.070 -0.234 0.000 2.319 447 H HA -0.295 4.161 4.556 -0.168 0.000 0.299 447 H C 2.385 177.443 175.328 -0.450 0.000 1.092 447 H CA 2.437 58.330 56.048 -0.259 0.000 1.302 447 H CB -0.139 29.510 29.762 -0.188 0.000 1.373 447 H HN 0.050 8.056 8.280 -0.443 0.007 0.497 448 L N -0.463 120.486 121.223 -0.457 0.000 1.994 448 L HA -0.354 3.322 4.340 -1.106 0.000 0.208 448 L C 0.891 177.641 176.870 -0.199 0.000 1.071 448 L CA 3.190 57.694 54.840 -0.560 0.000 0.745 448 L CB -0.578 41.290 42.059 -0.319 0.000 0.892 448 L HN -0.298 7.612 8.230 -0.392 0.085 0.431 449 A N -0.975 121.768 122.820 -0.128 0.000 1.859 449 A HA -0.360 3.953 4.320 -0.011 0.000 0.217 449 A C 2.319 179.886 177.584 -0.027 0.000 1.198 449 A CA 3.088 55.097 52.037 -0.048 0.000 0.629 449 A CB -0.716 18.254 19.000 -0.050 0.000 0.830 449 A HN -0.324 7.724 8.150 -0.171 0.000 0.446 450 L N -3.839 117.359 121.223 -0.041 0.000 2.083 450 L HA -0.383 3.943 4.340 -0.024 0.000 0.209 450 L C 2.400 179.253 176.870 -0.028 0.000 1.083 450 L CA 3.004 57.828 54.840 -0.025 0.000 0.752 450 L CB -0.427 41.626 42.059 -0.011 0.000 0.899 450 L HN -0.008 8.184 8.230 -0.063 0.000 0.433 451 H N 0.598 119.576 119.070 -0.154 0.000 2.319 451 H HA -0.423 4.052 4.556 -0.134 0.000 0.297 451 H C 2.261 177.530 175.328 -0.098 0.000 1.097 451 H CA 3.571 59.517 56.048 -0.169 0.000 1.285 451 H CB 0.093 29.642 29.762 -0.354 0.000 1.368 451 H HN 0.163 8.231 8.280 -0.020 0.199 0.495 452 M N -2.159 117.465 119.600 0.039 0.000 2.124 452 M HA -0.538 4.128 4.480 0.309 0.000 0.253 452 M C 2.089 178.356 176.300 -0.055 0.000 1.077 452 M CA 3.714 59.071 55.300 0.094 0.000 1.085 452 M CB -0.886 31.788 32.600 0.124 0.000 1.320 452 M HN -0.178 8.195 8.290 0.138 0.000 0.404 453 K N -2.193 118.159 120.400 -0.080 0.000 2.071 453 K HA -0.367 3.932 4.320 -0.035 0.000 0.217 453 K C 2.242 178.766 176.600 -0.127 0.000 1.054 453 K CA 2.517 58.757 56.287 -0.078 0.000 0.937 453 K CB -0.851 31.605 32.500 -0.074 0.000 0.719 453 K HN -0.517 7.691 8.250 -0.059 0.006 0.454 454 R N -2.118 118.223 120.500 -0.265 0.000 2.113 454 R HA -0.356 3.866 4.340 -0.197 0.000 0.244 454 R C 1.786 177.945 176.300 -0.235 0.000 1.142 454 R CA 2.365 58.280 56.100 -0.309 0.000 0.953 454 R CB -0.580 29.408 30.300 -0.521 0.000 0.860 454 R HN -0.050 7.935 8.270 -0.331 0.087 0.438 455 H N -2.523 116.458 119.070 -0.148 0.000 2.253 455 H HA -0.164 4.365 4.556 -0.044 0.000 0.296 455 H C 1.066 176.372 175.328 -0.036 0.000 1.067 455 H CA 2.153 58.164 56.048 -0.061 0.000 1.245 455 H CB 0.195 29.944 29.762 -0.022 0.000 1.364 455 H HN -0.070 7.875 8.280 -0.403 0.093 0.494 456 Q N -0.175 119.690 119.800 0.108 0.000 2.651 456 Q HA -0.210 4.163 4.340 0.055 0.000 0.224 456 Q C -1.059 174.952 176.000 0.019 0.000 1.094 456 Q CA -0.224 55.610 55.803 0.051 0.000 1.018 456 Q CB 0.636 29.396 28.738 0.038 0.000 1.292 456 Q HN -0.589 7.756 8.270 0.126 0.000 0.588 457 N N 0.000 118.708 118.700 0.013 0.000 1.763 457 N HA 0.000 4.741 4.740 0.002 0.000 0.220 457 N CA 0.000 53.051 53.050 0.003 0.000 0.885 457 N CB 0.000 38.489 38.487 0.004 0.000 1.341 457 N HN 0.000 8.390 8.380 0.016 0.000 0.667