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 2klu_1_A DATA FIRST_RESID 364 DATA SEQUENCE GPLVPRGSMA LIVLGGVAGL LLFIGLGIFF SVRSRHRRRQ AERMSQIKRL DATA SEQUENCE LSEKKTSQSP HRFQKTHSPI 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 364 G HA2 0.000 nan 3.960 nan 0.000 0.000 364 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 364 G C 0.000 174.900 174.900 -0.000 0.000 0.000 364 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 365 P HA 0.168 4.588 4.420 -0.000 0.000 0.277 365 P C -0.574 176.725 177.300 -0.001 0.000 1.276 365 P CA -1.018 62.082 63.100 -0.001 0.000 0.788 365 P CB 1.061 32.760 31.700 -0.001 0.000 1.114 366 L N -2.324 118.899 121.223 -0.001 0.000 2.591 366 L HA 0.054 4.394 4.340 -0.001 0.000 0.228 366 L C -0.047 176.822 176.870 -0.001 0.000 1.133 366 L CA 0.380 55.220 54.840 -0.001 0.000 0.880 366 L CB 0.325 42.383 42.059 -0.001 0.000 1.033 366 L HN -0.234 7.995 8.230 -0.001 0.000 0.450 367 V N -4.175 115.738 119.914 -0.001 0.000 2.769 367 V HA 0.411 4.530 4.120 -0.002 0.000 0.312 367 V C -2.265 173.828 176.094 -0.002 0.000 1.058 367 V CA -3.820 58.479 62.300 -0.001 0.000 0.952 367 V CB 1.219 33.041 31.823 -0.001 0.000 1.019 367 V HN -0.583 7.543 8.190 -0.001 0.064 0.445 368 P HA 0.095 4.514 4.420 -0.002 0.000 0.274 368 P C -0.930 176.369 177.300 -0.002 0.000 1.291 368 P CA -0.390 62.709 63.100 -0.002 0.000 0.815 368 P CB -0.143 31.556 31.700 -0.003 0.000 0.897 369 R N 5.002 125.501 120.500 -0.002 0.000 2.347 369 R HA 0.074 4.413 4.340 -0.002 0.000 0.304 369 R C 0.986 177.285 176.300 -0.002 0.000 1.072 369 R CA -0.182 55.917 56.100 -0.001 0.000 0.980 369 R CB 0.819 31.119 30.300 -0.001 0.000 0.986 369 R HN 0.050 8.319 8.270 -0.001 0.000 0.448 370 G N 2.544 111.343 108.800 -0.002 0.000 2.553 370 G HA2 0.041 4.000 3.960 -0.002 0.000 0.278 370 G HA3 0.041 4.000 3.960 -0.002 0.000 0.278 370 G C -1.069 173.830 174.900 -0.001 0.000 1.349 370 G CA -0.375 44.724 45.100 -0.002 0.000 1.037 370 G HN 0.053 8.342 8.290 -0.002 0.000 0.508 371 S N -1.483 114.216 115.700 -0.001 0.000 3.547 371 S HA -0.267 4.202 4.470 -0.001 0.000 0.832 371 S C 0.751 175.351 174.600 -0.000 0.000 1.254 371 S CA 0.837 59.036 58.200 -0.001 0.000 0.991 371 S CB 0.235 63.435 63.200 -0.001 0.000 0.544 371 S HN 0.219 8.528 8.310 -0.002 0.000 0.369 372 M N -1.379 118.221 119.600 0.000 0.000 2.839 372 M HA -0.484 3.996 4.480 0.001 0.000 0.159 372 M C -0.703 175.598 176.300 0.001 0.000 0.680 372 M CA 2.918 58.218 55.300 0.001 0.000 0.608 372 M CB -1.396 31.204 32.600 0.000 0.000 2.220 372 M HN 0.382 8.672 8.290 0.000 0.000 0.264 373 A N -1.325 121.494 122.820 -0.000 0.000 2.067 373 A HA -0.036 4.285 4.320 0.000 0.000 0.217 373 A C 0.932 178.516 177.584 -0.001 0.000 1.156 373 A CA 2.804 54.840 52.037 -0.001 0.000 0.683 373 A CB -0.527 18.472 19.000 -0.001 0.000 0.808 373 A HN -0.015 8.051 8.150 -0.001 0.084 0.455 374 L N -1.451 119.771 121.223 -0.001 0.000 2.017 374 L HA -0.161 4.177 4.340 -0.003 0.000 0.208 374 L C 1.583 178.452 176.870 -0.001 0.000 1.073 374 L CA 3.053 57.892 54.840 -0.002 0.000 0.745 374 L CB -1.140 40.918 42.059 -0.002 0.000 0.894 374 L HN -0.115 8.090 8.230 -0.001 0.024 0.432 375 I N -2.137 118.433 120.570 0.001 0.000 2.252 375 I HA -0.357 3.815 4.170 0.003 0.000 0.245 375 I C 2.021 178.141 176.117 0.004 0.000 1.102 375 I CA 3.759 65.061 61.300 0.003 0.000 1.385 375 I CB -0.844 37.158 38.000 0.003 0.000 1.064 375 I HN -0.438 7.772 8.210 0.001 0.000 0.414 376 V N -0.097 119.819 119.914 0.003 0.000 2.261 376 V HA -0.502 3.622 4.120 0.007 0.000 0.246 376 V C 1.810 177.906 176.094 0.004 0.000 1.047 376 V CA 4.028 66.331 62.300 0.005 0.000 1.015 376 V CB -0.486 31.339 31.823 0.004 0.000 0.642 376 V HN -0.682 7.510 8.190 0.002 0.000 0.446 377 L N -1.370 119.853 121.223 0.000 0.000 2.021 377 L HA -0.506 3.832 4.340 -0.003 0.000 0.215 377 L C 2.270 179.138 176.870 -0.003 0.000 1.074 377 L CA 3.565 58.403 54.840 -0.003 0.000 0.760 377 L CB -0.806 41.249 42.059 -0.006 0.000 0.889 377 L HN 0.849 8.939 8.230 -0.000 0.140 0.433 378 G N -3.429 105.370 108.800 -0.001 0.000 2.442 378 G HA2 -0.331 3.625 3.960 -0.006 0.000 0.219 378 G HA3 -0.331 3.630 3.960 0.002 0.000 0.219 378 G C 0.849 175.754 174.900 0.009 0.000 1.141 378 G CA 2.361 47.461 45.100 0.000 0.000 0.763 378 G HN 0.041 8.339 8.290 -0.001 -0.008 0.554 379 G N -0.403 108.406 108.800 0.013 0.000 2.650 379 G HA2 0.003 3.982 3.960 0.033 0.000 0.214 379 G HA3 0.003 3.976 3.960 0.022 0.000 0.214 379 G C 1.070 175.988 174.900 0.030 0.000 1.136 379 G CA 0.862 45.977 45.100 0.024 0.000 0.789 379 G HN -0.570 7.613 8.290 0.010 0.114 0.536 380 V N 2.543 122.467 119.914 0.017 0.000 2.672 380 V HA -0.216 3.920 4.120 0.027 0.000 0.242 380 V C 0.926 177.022 176.094 0.002 0.000 1.059 380 V CA 2.130 64.439 62.300 0.015 0.000 1.081 380 V CB 0.181 32.007 31.823 0.006 0.000 0.752 380 V HN -0.135 7.862 8.190 0.009 0.199 0.472 381 A N 0.412 123.224 122.820 -0.013 0.000 1.863 381 A HA -0.440 3.852 4.320 -0.046 0.000 0.218 381 A C 1.929 179.470 177.584 -0.072 0.000 1.233 381 A CA 4.023 56.035 52.037 -0.041 0.000 0.655 381 A CB -1.156 17.819 19.000 -0.040 0.000 0.839 381 A HN 0.989 9.008 8.150 -0.009 0.125 0.454 382 G N -2.622 106.147 108.800 -0.052 0.000 2.553 382 G HA2 -0.396 3.407 3.960 -0.263 0.000 0.218 382 G HA3 -0.396 3.588 3.960 0.039 0.000 0.218 382 G C 1.105 175.973 174.900 -0.054 0.000 1.195 382 G CA 2.038 47.080 45.100 -0.096 0.000 0.779 382 G HN -0.583 7.697 8.290 -0.016 0.000 0.577 383 L N 1.767 123.067 121.223 0.129 0.000 1.990 383 L HA -0.315 4.282 4.340 0.427 0.000 0.213 383 L C 2.212 179.132 176.870 0.083 0.000 1.072 383 L CA 2.031 56.990 54.840 0.198 0.000 0.755 383 L CB -0.791 41.338 42.059 0.116 0.000 0.889 383 L HN -0.684 7.609 8.230 0.106 0.000 0.432 384 L N -3.335 117.888 121.223 0.000 0.000 2.081 384 L HA -0.433 3.902 4.340 -0.009 0.000 0.212 384 L C 2.261 179.077 176.870 -0.090 0.000 1.080 384 L CA 3.169 57.988 54.840 -0.034 0.000 0.754 384 L CB -0.826 41.207 42.059 -0.044 0.000 0.893 384 L HN 0.838 8.879 8.230 -0.003 0.188 0.433 385 L N -0.535 120.571 121.223 -0.195 0.000 1.937 385 L HA -0.381 3.813 4.340 -0.243 0.000 0.213 385 L C 1.933 178.634 176.870 -0.282 0.000 1.077 385 L CA 3.053 57.694 54.840 -0.332 0.000 0.758 385 L CB -1.417 40.299 42.059 -0.573 0.000 0.888 385 L HN -0.384 7.596 8.230 -0.209 0.125 0.433 386 F N -2.427 117.468 119.950 -0.092 0.000 2.184 386 F HA -0.436 3.985 4.527 -0.176 0.000 0.301 386 F C 2.834 178.562 175.800 -0.121 0.000 1.076 386 F CA 4.259 62.185 58.000 -0.123 0.000 1.295 386 F CB -1.253 37.698 39.000 -0.083 0.000 1.026 386 F HN -0.591 7.167 8.300 -0.904 0.000 0.494 387 I N -0.130 120.491 120.570 0.086 0.000 2.110 387 I HA -0.562 3.639 4.170 0.051 0.000 0.236 387 I C 1.982 178.101 176.117 0.004 0.000 1.068 387 I CA 4.710 66.035 61.300 0.041 0.000 1.333 387 I CB -0.265 37.758 38.000 0.038 0.000 1.054 387 I HN 0.668 8.729 8.210 0.084 0.200 0.402 388 G N -1.824 106.962 108.800 -0.023 0.000 2.448 388 G HA2 -0.267 3.707 3.960 0.023 0.000 0.219 388 G HA3 -0.267 3.665 3.960 -0.047 0.000 0.219 388 G C 1.335 176.237 174.900 0.003 0.000 1.127 388 G CA 2.213 47.304 45.100 -0.014 0.000 0.766 388 G HN 0.519 8.665 8.290 -0.040 0.120 0.552 389 L N 0.520 121.683 121.223 -0.100 0.000 2.162 389 L HA 0.168 4.478 4.340 -0.050 0.000 0.205 389 L C 1.848 178.466 176.870 -0.419 0.000 1.086 389 L CA 2.237 56.911 54.840 -0.275 0.000 0.778 389 L CB -0.851 40.947 42.059 -0.436 0.000 0.928 389 L HN 0.422 8.351 8.230 -0.117 0.230 0.446 390 G N -0.120 108.556 108.800 -0.208 0.000 2.408 390 G HA2 -0.267 3.579 3.960 -0.189 0.000 0.217 390 G HA3 -0.267 3.691 3.960 -0.043 -0.025 0.217 390 G C 1.476 176.389 174.900 0.021 0.000 1.150 390 G CA 2.142 47.176 45.100 -0.110 0.000 0.776 390 G HN 0.512 8.514 8.290 -0.115 0.219 0.542 391 I N 1.796 122.404 120.570 0.064 0.000 2.188 391 I HA -0.281 3.932 4.170 0.071 0.000 0.237 391 I C 1.822 178.046 176.117 0.178 0.000 1.073 391 I CA 1.920 63.281 61.300 0.102 0.000 1.359 391 I CB -0.766 37.288 38.000 0.089 0.000 1.083 391 I HN -0.075 8.163 8.210 0.048 0.000 0.412 392 F N 1.753 121.757 119.950 0.090 0.000 2.085 392 F HA -0.517 4.067 4.527 0.095 0.000 0.299 392 F C 1.503 177.454 175.800 0.251 0.000 1.096 392 F CA 3.760 61.853 58.000 0.156 0.000 1.227 392 F CB -0.313 38.802 39.000 0.192 0.000 0.983 392 F HN -0.445 8.058 8.300 0.337 0.000 0.482 393 F N -4.206 115.734 119.950 -0.017 0.000 2.134 393 F HA -0.267 4.115 4.527 -0.241 0.000 0.299 393 F C 2.567 178.241 175.800 -0.210 0.000 1.097 393 F CA 2.105 60.021 58.000 -0.140 0.000 1.264 393 F CB -0.375 38.610 39.000 -0.024 0.000 1.001 393 F HN -0.282 8.405 8.300 0.642 -0.002 0.479 394 S N -1.205 114.524 115.700 0.049 0.000 3.456 394 S HA 0.007 4.380 4.470 -0.162 0.000 0.229 394 S C -0.696 173.864 174.600 -0.067 0.000 1.416 394 S CA 0.603 58.762 58.200 -0.068 0.000 1.197 394 S CB -1.810 61.367 63.200 -0.038 0.000 1.201 394 S HN -0.135 8.157 8.310 0.126 0.093 0.479 395 V N -0.623 119.217 119.914 -0.123 0.000 4.138 395 V HA -0.014 4.061 4.120 -0.075 0.000 0.171 395 V C 0.431 176.429 176.094 -0.161 0.000 1.315 395 V CA 0.593 62.819 62.300 -0.123 0.000 1.238 395 V CB 0.789 32.541 31.823 -0.118 0.000 1.358 395 V HN -0.165 7.832 8.190 -0.175 0.089 0.587 396 R N 0.289 120.632 120.500 -0.262 0.000 2.136 396 R HA -0.279 3.943 4.340 -0.196 0.000 0.242 396 R C 0.874 177.079 176.300 -0.159 0.000 1.131 396 R CA 2.837 58.795 56.100 -0.236 0.000 0.937 396 R CB 0.239 30.342 30.300 -0.328 0.000 0.863 396 R HN -0.363 7.676 8.270 -0.385 0.000 0.435 397 S N -3.980 111.620 115.700 -0.165 0.000 2.677 397 S HA 0.311 4.728 4.470 -0.088 0.000 0.304 397 S C -0.805 173.734 174.600 -0.102 0.000 1.108 397 S CA -1.215 56.916 58.200 -0.114 0.000 0.944 397 S CB 2.203 65.338 63.200 -0.108 0.000 1.127 397 S HN -0.458 7.728 8.310 -0.207 0.000 0.511 398 R N 2.691 123.161 120.500 -0.050 0.000 2.056 398 R HA -0.192 4.130 4.340 -0.030 0.000 0.227 398 R C -0.554 175.754 176.300 0.013 0.000 1.149 398 R CA 2.225 58.318 56.100 -0.012 0.000 0.937 398 R CB 0.560 30.877 30.300 0.029 0.000 0.835 398 R HN 0.587 8.837 8.270 -0.033 0.000 0.430 399 H N -3.573 115.491 119.070 -0.010 0.000 5.191 399 H HA 0.140 4.699 4.556 0.004 0.000 0.708 399 H C -2.147 173.178 175.328 -0.005 0.000 1.752 399 H CA -0.050 55.998 56.048 0.000 0.000 1.422 399 H CB 0.060 29.829 29.762 0.012 0.000 3.824 399 H HN 0.186 8.510 8.280 0.074 0.000 0.675 400 R N 1.699 122.262 120.500 0.105 0.000 2.565 400 R HA 0.134 4.602 4.340 0.062 -0.090 0.286 400 R C -0.486 175.849 176.300 0.058 0.000 1.256 400 R CA -0.866 55.270 56.100 0.059 0.000 1.238 400 R CB -0.316 29.993 30.300 0.014 0.000 1.153 400 R HN 0.096 8.392 8.270 0.043 0.000 0.553 401 R N 5.707 126.253 120.500 0.077 0.000 2.471 401 R HA 0.094 4.467 4.340 0.055 0.000 0.292 401 R C -0.127 176.193 176.300 0.032 0.000 1.192 401 R CA -1.025 55.114 56.100 0.064 0.000 1.257 401 R CB -0.210 30.145 30.300 0.092 0.000 1.130 401 R HN 0.157 8.473 8.270 0.078 0.000 0.558 402 R N 1.592 122.104 120.500 0.021 0.000 1.300 402 R HA -0.430 3.915 4.340 0.009 0.000 0.029 402 R C -0.210 176.096 176.300 0.009 0.000 0.959 402 R CA 2.432 58.540 56.100 0.012 0.000 1.961 402 R CB -1.424 28.884 30.300 0.013 0.000 0.177 402 R HN 0.682 8.962 8.270 0.017 0.000 0.727 403 Q N -0.604 119.201 119.800 0.009 0.000 3.484 403 Q HA 0.133 4.476 4.340 0.005 0.000 0.255 403 Q C -1.424 174.577 176.000 0.001 0.000 0.909 403 Q CA -0.075 55.730 55.803 0.004 0.000 0.774 403 Q CB 1.245 29.984 28.738 0.002 0.000 1.431 403 Q HN 0.142 8.391 8.270 0.010 0.026 0.423 404 A N 0.833 123.656 122.820 0.005 0.000 1.761 404 A HA 0.198 4.511 4.320 -0.012 0.000 0.168 404 A C -0.137 177.450 177.584 0.006 0.000 1.884 404 A CA 0.158 52.193 52.037 -0.003 0.000 1.217 404 A CB 1.817 20.810 19.000 -0.012 0.000 0.934 404 A HN -0.247 7.911 8.150 0.012 0.000 0.682 405 E N -1.867 118.348 120.200 0.027 0.000 3.668 405 E HA -0.445 4.018 4.350 0.053 -0.082 0.379 405 E C 0.434 177.050 176.600 0.026 0.000 1.449 405 E CA 2.605 59.024 56.400 0.033 0.000 1.618 405 E CB -1.004 28.706 29.700 0.018 0.000 1.529 405 E HN -0.206 8.179 8.360 0.041 0.000 0.352 406 R N -1.380 119.128 120.500 0.013 0.000 2.522 406 R HA 0.233 4.577 4.340 0.007 0.000 0.373 406 R C -1.541 174.760 176.300 0.002 0.000 1.062 406 R CA -0.765 55.340 56.100 0.008 0.000 1.167 406 R CB 1.540 31.847 30.300 0.012 0.000 1.378 406 R HN 0.107 8.383 8.270 0.009 0.000 0.662 407 M N 0.686 120.286 119.600 -0.001 0.000 2.528 407 M HA 0.292 4.771 4.480 -0.002 0.000 0.321 407 M C 0.062 176.358 176.300 -0.007 0.000 1.153 407 M CA -0.581 54.718 55.300 -0.003 0.000 0.951 407 M CB 2.050 34.649 32.600 -0.002 0.000 1.705 407 M HN 0.238 8.527 8.290 -0.002 0.000 0.451 408 S N 1.478 117.174 115.700 -0.006 0.000 1.537 408 S HA -0.380 4.086 4.470 -0.006 0.000 0.241 408 S C 1.306 175.900 174.600 -0.009 0.000 0.763 408 S CA 2.902 61.098 58.200 -0.008 0.000 1.304 408 S CB -1.382 61.812 63.200 -0.010 0.000 1.584 408 S HN 0.700 9.007 8.310 -0.005 0.000 0.514 409 Q N -0.342 119.451 119.800 -0.011 0.000 2.137 409 Q HA -0.187 4.146 4.340 -0.012 0.000 0.198 409 Q C 1.987 177.983 176.000 -0.006 0.000 0.960 409 Q CA 2.889 58.685 55.803 -0.011 0.000 0.847 409 Q CB 0.304 29.032 28.738 -0.018 0.000 0.915 409 Q HN -0.266 7.903 8.270 -0.012 0.094 0.448 410 I N -0.530 120.037 120.570 -0.004 0.000 2.703 410 I HA -0.218 3.952 4.170 -0.000 0.000 0.259 410 I C 1.345 177.462 176.117 -0.001 0.000 1.151 410 I CA 2.056 63.355 61.300 -0.001 0.000 1.470 410 I CB -0.239 37.762 38.000 0.001 0.000 1.112 410 I HN -0.109 8.098 8.210 -0.005 0.000 0.437 411 K N 0.254 120.653 120.400 -0.002 0.000 2.000 411 K HA -0.506 3.813 4.320 -0.002 0.000 0.218 411 K C 2.081 178.679 176.600 -0.002 0.000 1.053 411 K CA 4.261 60.547 56.287 -0.002 0.000 0.946 411 K CB -0.328 32.170 32.500 -0.003 0.000 0.723 411 K HN 0.184 8.432 8.250 -0.003 0.000 0.446 412 R N -1.889 118.609 120.500 -0.003 0.000 2.070 412 R HA -0.299 4.039 4.340 -0.002 0.000 0.233 412 R C 2.209 178.508 176.300 -0.001 0.000 1.137 412 R CA 1.886 57.984 56.100 -0.003 0.000 0.945 412 R CB -1.070 29.228 30.300 -0.003 0.000 0.845 412 R HN -0.717 7.551 8.270 -0.004 0.000 0.430 413 L N -0.756 120.467 121.223 -0.001 0.000 2.034 413 L HA -0.353 3.988 4.340 0.001 0.000 0.217 413 L C 0.925 177.796 176.870 0.001 0.000 1.077 413 L CA 2.857 57.697 54.840 0.001 0.000 0.769 413 L CB -0.952 41.108 42.059 0.001 0.000 0.890 413 L HN -0.894 7.335 8.230 -0.002 0.000 0.435 414 L N -5.773 115.450 121.223 0.000 0.000 2.127 414 L HA -0.176 4.164 4.340 0.000 0.000 0.203 414 L C 1.928 178.798 176.870 -0.001 0.000 1.080 414 L CA 1.646 56.486 54.840 -0.000 0.000 0.768 414 L CB 0.062 42.121 42.059 -0.000 0.000 0.924 414 L HN -0.030 8.103 8.230 -0.000 0.096 0.444 415 S N -1.382 114.317 115.700 -0.001 0.000 2.421 415 S HA -0.378 4.091 4.470 -0.002 0.000 0.239 415 S C 0.423 175.023 174.600 -0.001 0.000 1.054 415 S CA 2.866 61.065 58.200 -0.001 0.000 1.035 415 S CB 0.349 63.548 63.200 -0.002 0.000 0.840 415 S HN 0.132 8.249 8.310 -0.001 0.192 0.475 416 E N -1.950 118.250 120.200 -0.001 0.000 2.186 416 E HA 0.112 4.462 4.350 -0.001 0.000 0.255 416 E C -0.701 175.899 176.600 -0.000 0.000 0.881 416 E CA -1.085 55.315 56.400 -0.000 0.000 0.752 416 E CB 1.340 31.040 29.700 0.000 0.000 1.176 416 E HN -0.577 7.754 8.360 -0.000 0.028 0.421 417 K N 4.086 124.485 120.400 -0.001 0.000 2.015 417 K HA -0.335 3.983 4.320 -0.002 0.000 0.216 417 K C 0.357 176.956 176.600 -0.001 0.000 1.052 417 K CA 2.453 58.739 56.287 -0.002 0.000 0.937 417 K CB 0.100 32.598 32.500 -0.004 0.000 0.719 417 K HN 0.205 8.454 8.250 -0.002 0.000 0.446 418 K N -1.680 118.719 120.400 -0.001 0.000 2.098 418 K HA 0.020 4.340 4.320 0.001 0.000 0.258 418 K C 0.208 176.811 176.600 0.006 0.000 0.973 418 K CA -0.544 55.744 56.287 0.001 0.000 0.898 418 K CB 0.769 33.268 32.500 -0.001 0.000 1.057 418 K HN -0.395 7.855 8.250 -0.001 0.000 0.447 419 T N 0.282 114.843 114.554 0.011 0.000 2.640 419 T HA -0.156 4.199 4.350 0.010 0.000 0.316 419 T C 0.322 175.029 174.700 0.011 0.000 1.036 419 T CA 0.009 62.117 62.100 0.014 0.000 1.009 419 T CB 0.459 69.341 68.868 0.023 0.000 1.017 419 T HN -0.056 8.192 8.240 0.014 0.000 0.530 420 S N 1.619 117.324 115.700 0.008 0.000 2.506 420 S HA -0.170 4.302 4.470 0.003 0.000 0.291 420 S C 0.172 174.776 174.600 0.006 0.000 1.230 420 S CA 0.715 58.918 58.200 0.004 0.000 1.107 420 S CB -0.098 63.102 63.200 -0.001 0.000 0.942 420 S HN -0.028 8.287 8.310 0.008 0.000 0.502 421 Q N 5.426 125.230 119.800 0.007 0.000 2.375 421 Q HA -0.288 4.065 4.340 0.021 0.000 0.344 421 Q C -1.164 174.839 176.000 0.005 0.000 1.169 421 Q CA 1.813 57.623 55.803 0.012 0.000 1.035 421 Q CB 0.356 29.099 28.738 0.008 0.000 1.222 421 Q HN 0.387 8.661 8.270 0.006 0.000 0.412 422 S N 1.882 117.589 115.700 0.011 0.000 2.578 422 S HA 0.228 4.690 4.470 -0.014 0.000 0.272 422 S C -2.394 172.210 174.600 0.006 0.000 1.145 422 S CA -1.845 56.348 58.200 -0.012 0.000 0.835 422 S CB 0.991 64.158 63.200 -0.054 0.000 1.104 422 S HN -0.323 8.005 8.310 0.030 0.000 0.458 423 P HA 0.315 4.762 4.420 0.046 0.000 0.273 423 P C -1.316 176.006 177.300 0.037 0.000 1.319 423 P CA 0.247 63.359 63.100 0.020 0.000 0.885 423 P CB -0.135 31.567 31.700 0.004 0.000 1.015 424 H N 3.417 122.512 119.070 0.042 0.000 2.317 424 H HA 0.041 4.631 4.556 0.056 0.000 0.291 424 H C -0.376 175.004 175.328 0.086 0.000 0.999 424 H CA -0.388 55.701 56.048 0.069 0.000 1.336 424 H CB 1.514 31.332 29.762 0.093 0.000 1.485 424 H HN 0.014 8.408 8.280 0.191 0.000 0.597 425 R N -0.892 119.757 120.500 0.249 0.000 1.470 425 R HA -0.240 4.188 4.340 0.147 0.000 0.398 425 R C -1.468 174.959 176.300 0.212 0.000 1.311 425 R CA -0.353 55.851 56.100 0.173 0.000 1.214 425 R CB 0.094 30.458 30.300 0.107 0.000 3.485 425 R HN 0.177 8.588 8.270 0.235 0.000 0.483 426 F N 4.832 124.772 119.950 -0.018 0.000 2.462 426 F HA 0.053 4.547 4.527 -0.056 0.000 0.354 426 F C -0.014 175.780 175.800 -0.011 0.000 1.192 426 F CA -0.778 57.199 58.000 -0.037 0.000 1.173 426 F CB -0.658 38.312 39.000 -0.049 0.000 1.402 426 F HN 0.201 8.683 8.300 0.302 0.000 0.595 427 Q N 3.549 123.315 119.800 -0.056 0.000 0.906 427 Q HA -0.472 3.842 4.340 -0.045 0.000 0.405 427 Q C -1.088 174.928 176.000 0.026 0.000 1.047 427 Q CA 1.525 57.302 55.803 -0.044 0.000 0.418 427 Q CB -0.869 27.811 28.738 -0.098 0.000 5.308 427 Q HN 0.100 8.306 8.270 -0.106 0.000 0.447 428 K N 0.465 120.880 120.400 0.025 0.000 2.118 428 K HA 0.050 4.395 4.320 0.043 0.000 0.214 428 K C -0.749 175.906 176.600 0.091 0.000 1.023 428 K CA 0.283 56.600 56.287 0.050 0.000 0.948 428 K CB 0.396 32.921 32.500 0.042 0.000 0.851 428 K HN 0.229 8.484 8.250 0.008 0.000 0.455 429 T N -0.770 113.836 114.554 0.086 0.000 2.964 429 T HA -0.240 4.154 4.350 0.074 0.000 0.458 429 T C -1.290 173.523 174.700 0.189 0.000 0.776 429 T CA 0.739 62.902 62.100 0.104 0.000 2.376 429 T CB -0.513 68.415 68.868 0.100 0.000 1.655 429 T HN -0.112 8.163 8.240 0.058 0.000 0.574 430 H N 2.775 121.857 119.070 0.020 0.000 3.288 430 H HA 0.207 4.774 4.556 0.018 0.000 0.337 430 H C -1.603 173.733 175.328 0.012 0.000 1.363 430 H CA -0.484 55.574 56.048 0.017 0.000 1.641 430 H CB 0.568 30.341 29.762 0.019 0.000 2.077 430 H HN -0.069 8.286 8.280 0.125 0.000 0.522 431 S N 5.257 120.875 115.700 -0.136 0.000 2.564 431 S HA 0.401 4.843 4.470 -0.046 0.000 0.274 431 S C -1.585 172.936 174.600 -0.131 0.000 1.124 431 S CA -1.653 56.495 58.200 -0.086 0.000 0.869 431 S CB 1.728 64.909 63.200 -0.032 0.000 1.105 431 S HN 0.215 8.406 8.310 -0.199 0.000 0.472 432 P HA 0.248 4.610 4.420 -0.097 0.000 0.215 432 P C -0.252 177.016 177.300 -0.052 0.000 1.157 432 P CA 0.725 63.782 63.100 -0.072 0.000 0.856 432 P CB 0.243 31.919 31.700 -0.040 0.000 0.786 433 I N 0.000 120.548 120.570 -0.036 0.000 2.984 433 I HA 0.000 4.155 4.170 -0.025 0.000 0.288 433 I CA 0.000 61.284 61.300 -0.026 0.000 1.566 433 I CB 0.000 37.990 38.000 -0.016 0.000 1.214 433 I HN 0.000 8.191 8.210 -0.031 0.000 0.494