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 2yt9_1_A DATA FIRST_RESID 355 DATA SEQUENCE GSSGSSGVAC EICGKIFRDV YHLNRHKLSH SGEKPYSCPV CGLRFKRKDR DATA SEQUENCE MSYHVRSHDG SVGKPYICQS CGKGFSRPDH LNGHIKQVHS GPSSG 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 355 G HA2 0.000 nan 3.960 nan 0.000 0.244 355 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 355 G C 0.000 174.892 174.900 -0.013 0.000 0.946 355 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 356 S N 0.885 116.578 115.700 -0.011 0.000 3.587 356 S HA -0.118 4.347 4.470 -0.008 0.000 0.337 356 S C -1.004 173.589 174.600 -0.011 0.000 1.119 356 S CA 0.402 58.596 58.200 -0.010 0.000 0.976 356 S CB -0.308 62.887 63.200 -0.009 0.000 0.922 356 S HN 0.166 8.471 8.310 -0.009 0.000 0.503 357 S N -0.201 115.491 115.700 -0.013 0.000 2.317 357 S HA 0.117 4.579 4.470 -0.014 0.000 0.144 357 S C -0.317 174.275 174.600 -0.014 0.000 1.660 357 S CA -0.416 57.774 58.200 -0.016 0.000 1.273 357 S CB 0.674 63.860 63.200 -0.023 0.000 1.330 357 S HN -0.494 7.788 8.310 -0.013 0.020 0.395 358 G N 2.080 110.875 108.800 -0.009 0.000 4.232 358 G HA2 0.269 4.225 3.960 -0.007 0.000 0.304 358 G HA3 0.269 4.227 3.960 -0.004 0.000 0.304 358 G C -0.767 174.131 174.900 -0.003 0.000 1.295 358 G CA -0.387 44.710 45.100 -0.006 0.000 1.398 358 G HN 0.056 8.341 8.290 -0.008 0.000 0.571 359 S N 0.860 116.558 115.700 -0.004 0.000 2.681 359 S HA 0.122 4.593 4.470 0.002 0.000 0.270 359 S C -0.243 174.362 174.600 0.007 0.000 1.209 359 S CA -0.825 57.376 58.200 0.001 0.000 0.988 359 S CB 1.161 64.360 63.200 -0.001 0.000 1.006 359 S HN -0.100 8.156 8.310 -0.008 0.049 0.558 360 S N 1.733 117.441 115.700 0.013 0.000 2.430 360 S HA 0.219 4.700 4.470 0.018 0.000 0.289 360 S C -1.067 173.551 174.600 0.030 0.000 1.143 360 S CA 0.011 58.223 58.200 0.020 0.000 1.067 360 S CB 0.198 63.410 63.200 0.019 0.000 0.964 360 S HN 0.116 8.434 8.310 0.012 0.000 0.485 361 G N 2.383 111.204 108.800 0.036 0.000 2.548 361 G HA2 0.382 4.380 3.960 0.064 0.000 0.301 361 G HA3 0.382 4.456 3.960 0.058 -0.079 0.301 361 G C -2.405 172.533 174.900 0.064 0.000 1.349 361 G CA 0.454 45.588 45.100 0.056 0.000 0.792 361 G HN -0.291 8.017 8.290 0.030 0.000 0.481 362 V N -2.772 117.201 119.914 0.098 0.000 3.109 362 V HA 0.464 4.623 4.120 0.066 0.000 0.317 362 V C -1.283 174.889 176.094 0.131 0.000 1.074 362 V CA -2.458 59.900 62.300 0.096 0.000 1.033 362 V CB 2.150 34.022 31.823 0.082 0.000 1.111 362 V HN -0.021 8.247 8.190 0.129 0.000 0.458 363 A N 1.215 124.098 122.820 0.106 0.000 2.357 363 A HA 0.325 4.888 4.320 0.146 -0.155 0.295 363 A C -0.593 177.061 177.584 0.118 0.000 1.121 363 A CA -1.644 50.461 52.037 0.113 0.000 0.742 363 A CB 0.981 20.017 19.000 0.060 0.000 1.181 363 A HN 0.130 8.325 8.150 0.076 0.000 0.454 364 C N 5.295 124.706 119.300 0.184 0.000 2.563 364 C HA -0.128 4.412 4.460 0.132 0.000 0.411 364 C C 0.878 175.938 174.990 0.116 0.000 1.386 364 C CA 0.795 59.920 59.018 0.178 0.000 1.703 364 C CB 0.274 28.195 27.740 0.302 0.000 2.596 364 C HN 0.715 8.993 8.230 0.256 0.106 0.605 365 E N 6.683 126.931 120.200 0.079 0.000 2.370 365 E HA 0.016 4.388 4.350 0.037 0.000 0.194 365 E C -0.941 175.664 176.600 0.008 0.000 1.057 365 E CA 1.673 58.095 56.400 0.036 0.000 1.011 365 E CB -0.433 29.276 29.700 0.014 0.000 1.132 365 E HN 0.671 9.079 8.360 0.079 0.000 0.450 366 I N -2.286 118.302 120.570 0.029 0.000 4.399 366 I HA 0.099 4.208 4.170 -0.102 0.000 0.301 366 I C -0.084 176.040 176.117 0.012 0.000 1.198 366 I CA 0.690 61.944 61.300 -0.077 0.000 1.315 366 I CB 1.825 39.592 38.000 -0.387 0.000 1.452 366 I HN -0.308 7.865 8.210 0.109 0.103 0.457 367 C N -2.296 117.107 119.300 0.171 0.000 2.735 367 C HA 0.352 4.879 4.460 0.112 0.000 0.444 367 C C 0.135 175.187 174.990 0.104 0.000 1.331 367 C CA -0.598 58.525 59.018 0.174 0.000 2.225 367 C CB 1.432 29.358 27.740 0.312 0.000 2.917 367 C HN -0.057 8.326 8.230 0.255 0.000 0.567 368 G N 0.702 109.568 108.800 0.110 0.000 2.145 368 G HA2 -0.340 3.792 3.960 0.061 0.000 0.176 368 G HA3 -0.340 3.642 3.960 0.036 0.000 0.176 368 G C -0.843 174.069 174.900 0.020 0.000 1.013 368 G CA -0.309 44.826 45.100 0.057 0.000 0.689 368 G HN -0.021 8.367 8.290 0.164 0.000 0.506 369 K N 0.166 120.581 120.400 0.024 0.000 2.205 369 K HA 0.229 4.443 4.320 -0.177 0.000 0.279 369 K C -0.872 175.638 176.600 -0.150 0.000 1.027 369 K CA -1.019 55.178 56.287 -0.151 0.000 0.932 369 K CB 1.210 33.514 32.500 -0.326 0.000 1.032 369 K HN -0.676 7.639 8.250 0.108 0.000 0.466 370 I N 1.555 121.945 120.570 -0.299 0.000 2.440 370 I HA 0.554 4.950 4.170 0.038 -0.203 0.294 370 I C 0.065 175.905 176.117 -0.462 0.000 0.995 370 I CA -2.196 58.994 61.300 -0.183 0.000 1.306 370 I CB 0.672 38.602 38.000 -0.118 0.000 1.407 370 I HN 0.219 8.233 8.210 -0.327 0.000 0.501 371 F N 3.751 123.640 119.950 -0.100 0.000 2.529 371 F HA 0.376 4.811 4.527 -0.154 0.000 0.320 371 F C 0.837 176.623 175.800 -0.025 0.000 1.118 371 F CA -1.178 56.762 58.000 -0.100 0.000 0.915 371 F CB 2.913 41.855 39.000 -0.096 0.000 1.161 371 F HN -0.116 8.336 8.300 0.254 0.000 0.445 372 R N 1.203 121.783 120.500 0.134 0.000 2.159 372 R HA -0.264 4.119 4.340 0.070 0.000 0.237 372 R C -0.525 175.858 176.300 0.139 0.000 1.131 372 R CA 1.963 58.127 56.100 0.107 0.000 0.982 372 R CB -0.091 30.261 30.300 0.088 0.000 0.868 372 R HN 0.492 8.815 8.270 0.088 0.000 0.453 373 D N -3.946 116.578 120.400 0.206 0.000 2.732 373 D HA 0.169 4.896 4.640 0.145 0.000 0.292 373 D C 0.226 176.644 176.300 0.195 0.000 1.135 373 D CA -0.970 53.143 54.000 0.189 0.000 1.071 373 D CB 3.272 44.184 40.800 0.186 0.000 1.457 373 D HN -0.751 7.757 8.370 0.280 0.030 0.547 374 V N -3.118 116.905 119.914 0.182 0.000 2.725 374 V HA 0.082 4.211 4.120 0.015 0.000 0.247 374 V C 1.153 177.287 176.094 0.066 0.000 1.058 374 V CA 2.272 64.621 62.300 0.083 0.000 1.080 374 V CB 0.292 32.144 31.823 0.048 0.000 0.713 374 V HN 0.072 8.395 8.190 0.222 0.000 0.465 375 Y N 0.445 120.759 120.300 0.023 0.000 2.097 375 Y HA -0.299 4.250 4.550 -0.001 0.000 0.282 375 Y C 2.195 178.127 175.900 0.054 0.000 1.152 375 Y CA 3.839 61.952 58.100 0.021 0.000 1.136 375 Y CB -1.423 37.049 38.460 0.020 0.000 0.975 375 Y HN -0.156 8.438 8.280 0.523 0.000 0.498 376 H N -1.593 117.583 119.070 0.177 0.000 2.457 376 H HA -0.205 4.449 4.556 0.163 0.000 0.297 376 H C 2.343 177.625 175.328 -0.076 0.000 1.092 376 H CA 3.036 59.181 56.048 0.162 0.000 1.309 376 H CB -0.609 29.343 29.762 0.317 0.000 1.382 376 H HN 0.267 8.786 8.280 0.399 0.000 0.535 377 L N -2.357 118.700 121.223 -0.276 0.000 2.270 377 L HA -0.060 3.242 4.340 -1.730 0.000 0.210 377 L C 1.059 177.732 176.870 -0.328 0.000 1.104 377 L CA 1.952 56.259 54.840 -0.889 0.000 0.804 377 L CB -0.120 41.407 42.059 -0.886 0.000 0.937 377 L HN -0.647 7.381 8.230 -0.082 0.153 0.450 378 N N -0.084 118.519 118.700 -0.162 0.000 2.188 378 N HA -0.310 4.356 4.740 -0.124 0.000 0.184 378 N C 2.175 177.654 175.510 -0.052 0.000 1.018 378 N CA 3.457 56.437 53.050 -0.117 0.000 0.858 378 N CB -0.158 38.230 38.487 -0.164 0.000 0.989 378 N HN -0.061 8.121 8.380 -0.122 0.125 0.426 379 R N -1.827 118.678 120.500 0.009 0.000 2.153 379 R HA -0.174 4.173 4.340 0.011 0.000 0.218 379 R C 1.989 178.327 176.300 0.062 0.000 1.072 379 R CA 2.414 58.542 56.100 0.046 0.000 0.990 379 R CB -0.730 29.625 30.300 0.091 0.000 0.889 379 R HN -0.590 7.700 8.270 0.034 0.000 0.452 380 H N 1.393 120.446 119.070 -0.028 0.000 2.307 380 H HA -0.162 4.398 4.556 0.007 0.000 0.303 380 H C 1.710 177.007 175.328 -0.053 0.000 1.073 380 H CA 3.576 59.602 56.048 -0.036 0.000 1.338 380 H CB 0.207 29.937 29.762 -0.053 0.000 1.389 380 H HN -0.566 7.643 8.280 0.102 0.132 0.503 381 K N -1.820 118.564 120.400 -0.027 0.000 2.218 381 K HA -0.311 4.083 4.320 0.125 0.000 0.205 381 K C 1.820 178.402 176.600 -0.031 0.000 1.046 381 K CA 2.903 59.197 56.287 0.012 0.000 0.933 381 K CB -0.365 32.146 32.500 0.019 0.000 0.728 381 K HN -0.375 7.888 8.250 0.022 0.000 0.454 382 L N -4.467 116.723 121.223 -0.055 0.000 2.179 382 L HA -0.174 4.148 4.340 -0.030 0.000 0.208 382 L C 1.234 178.067 176.870 -0.061 0.000 1.096 382 L CA 1.633 56.447 54.840 -0.043 0.000 0.779 382 L CB 0.036 42.075 42.059 -0.032 0.000 0.922 382 L HN -0.605 7.468 8.230 -0.051 0.126 0.443 383 S N -3.865 111.762 115.700 -0.122 0.000 2.428 383 S HA -0.150 4.272 4.470 -0.080 0.000 0.230 383 S C 0.488 174.994 174.600 -0.156 0.000 1.014 383 S CA 1.249 59.364 58.200 -0.142 0.000 0.957 383 S CB 0.438 63.535 63.200 -0.171 0.000 0.784 383 S HN -0.595 7.510 8.310 -0.150 0.115 0.499 384 H N 1.358 120.284 119.070 -0.240 0.000 3.016 384 H HA -0.105 4.334 4.556 -0.195 0.000 0.345 384 H C -0.228 175.035 175.328 -0.108 0.000 1.066 384 H CA 1.362 57.294 56.048 -0.193 0.000 1.390 384 H CB 0.721 30.368 29.762 -0.192 0.000 1.344 384 H HN -0.537 7.570 8.280 -0.250 0.023 0.605 385 S N 1.528 117.298 115.700 0.116 0.000 2.672 385 S HA 0.045 4.521 4.470 0.010 0.000 0.276 385 S C 0.121 174.719 174.600 -0.004 0.000 1.207 385 S CA -0.577 57.641 58.200 0.029 0.000 1.002 385 S CB 1.718 64.927 63.200 0.014 0.000 0.998 385 S HN -0.008 8.433 8.310 0.219 0.000 0.542 386 G N -0.083 108.705 108.800 -0.019 0.000 3.818 386 G HA2 0.100 4.036 3.960 -0.041 0.000 0.338 386 G HA3 0.100 4.044 3.960 -0.027 0.000 0.338 386 G C -1.346 173.537 174.900 -0.028 0.000 1.318 386 G CA -0.697 44.385 45.100 -0.030 0.000 1.242 386 G HN 0.180 8.459 8.290 -0.019 0.000 0.493 387 E N 0.305 120.487 120.200 -0.030 0.000 3.179 387 E HA -0.480 3.859 4.350 -0.017 0.000 0.148 387 E C -1.451 175.136 176.600 -0.022 0.000 1.916 387 E CA 0.975 57.365 56.400 -0.016 0.000 0.709 387 E CB -1.508 28.192 29.700 -0.001 0.000 1.081 387 E HN 0.119 8.455 8.360 -0.039 0.000 0.351 388 K N -2.238 118.143 120.400 -0.033 0.000 2.703 388 K HA 0.300 4.609 4.320 -0.098 -0.048 0.285 388 K C -2.550 174.008 176.600 -0.070 0.000 1.014 388 K CA -1.529 54.712 56.287 -0.076 0.000 0.858 388 K CB -0.280 32.166 32.500 -0.090 0.000 1.467 388 K HN -0.487 7.746 8.250 -0.028 0.000 0.383 389 P HA -0.051 4.179 4.420 -0.316 0.000 0.216 389 P C -1.006 175.993 177.300 -0.502 0.000 1.153 389 P CA 1.598 64.459 63.100 -0.397 0.000 0.844 389 P CB 0.537 31.883 31.700 -0.591 0.000 0.787 390 Y N -1.586 118.772 120.300 0.098 0.000 2.575 390 Y HA 0.192 4.804 4.550 0.103 0.000 0.326 390 Y C -1.865 174.167 175.900 0.219 0.000 0.979 390 Y CA -1.329 56.853 58.100 0.137 0.000 1.286 390 Y CB -0.589 37.953 38.460 0.137 0.000 1.093 390 Y HN -0.351 7.966 8.280 0.061 0.000 0.501 391 S N 2.740 118.596 115.700 0.261 0.000 2.621 391 S HA 0.305 5.035 4.470 0.299 -0.080 0.302 391 S C -1.146 173.617 174.600 0.273 0.000 1.093 391 S CA -1.915 56.426 58.200 0.236 0.000 1.017 391 S CB 1.729 64.983 63.200 0.090 0.000 1.077 391 S HN 0.186 8.605 8.310 0.181 0.000 0.517 392 C N 5.618 125.110 119.300 0.319 0.000 2.499 392 C HA 0.398 5.063 4.460 0.342 0.000 0.386 392 C C -0.583 174.526 174.990 0.198 0.000 1.293 392 C CA -2.492 56.733 59.018 0.345 0.000 1.884 392 C CB 0.482 28.564 27.740 0.570 0.000 2.509 392 C HN 0.180 8.588 8.230 0.297 0.000 0.566 393 P HA -0.040 4.424 4.420 0.073 0.000 0.226 393 P C -0.717 176.620 177.300 0.061 0.000 1.153 393 P CA 1.736 64.890 63.100 0.090 0.000 0.777 393 P CB 0.349 32.096 31.700 0.077 0.000 0.794 394 V N -2.910 117.043 119.914 0.065 0.000 2.398 394 V HA -0.178 3.937 4.120 -0.009 0.000 0.236 394 V C 1.173 177.260 176.094 -0.012 0.000 1.054 394 V CA 2.208 64.503 62.300 -0.008 0.000 1.060 394 V CB 0.612 32.376 31.823 -0.100 0.000 0.707 394 V HN -0.465 7.750 8.190 0.118 0.045 0.480 395 C N -1.119 118.189 119.300 0.015 0.000 2.548 395 C HA -0.154 4.304 4.460 -0.004 0.000 0.284 395 C C 0.961 175.987 174.990 0.059 0.000 1.252 395 C CA 1.760 60.810 59.018 0.053 0.000 1.725 395 C CB -0.231 27.628 27.740 0.199 0.000 2.098 395 C HN -0.169 8.083 8.230 0.037 0.000 0.471 396 G N -3.772 105.084 108.800 0.093 0.000 2.485 396 G HA2 -0.270 3.820 3.960 0.043 0.000 0.181 396 G HA3 -0.270 3.696 3.960 0.010 0.000 0.181 396 G C -0.880 174.016 174.900 -0.007 0.000 0.999 396 G CA -0.411 44.711 45.100 0.036 0.000 0.721 396 G HN 0.099 8.492 8.290 0.172 0.000 0.486 397 L N -0.342 120.865 121.223 -0.027 0.000 2.473 397 L HA -0.242 3.977 4.340 -0.201 0.000 0.280 397 L C -0.906 175.782 176.870 -0.304 0.000 1.266 397 L CA 1.315 56.020 54.840 -0.225 0.000 0.824 397 L CB 0.667 42.492 42.059 -0.390 0.000 1.091 397 L HN -0.270 7.993 8.230 0.055 0.000 0.534 398 R N -2.076 118.117 120.500 -0.511 0.000 2.561 398 R HA 0.145 4.392 4.340 -0.155 0.000 0.297 398 R C -1.009 174.942 176.300 -0.581 0.000 0.969 398 R CA -0.555 55.333 56.100 -0.354 0.000 0.879 398 R CB 1.603 31.806 30.300 -0.163 0.000 1.178 398 R HN 0.013 7.941 8.270 -0.570 0.000 0.445 399 F N 2.495 122.480 119.950 0.059 0.000 2.546 399 F HA 0.260 4.816 4.527 0.048 0.000 0.320 399 F C -0.259 175.649 175.800 0.180 0.000 1.076 399 F CA -1.120 56.932 58.000 0.087 0.000 0.928 399 F CB 3.556 42.599 39.000 0.071 0.000 1.189 399 F HN 0.737 9.048 8.300 0.207 0.114 0.465 400 K N 2.323 122.920 120.400 0.329 0.000 2.576 400 K HA 0.054 4.568 4.320 0.323 0.000 0.209 400 K C -1.632 175.150 176.600 0.304 0.000 1.049 400 K CA -0.453 56.008 56.287 0.291 0.000 1.140 400 K CB -0.159 32.437 32.500 0.159 0.000 0.871 400 K HN 0.531 8.959 8.250 0.296 0.000 0.479 401 R N -3.965 116.698 120.500 0.271 0.000 2.680 401 R HA 0.204 4.553 4.340 0.016 0.000 0.269 401 R C -1.272 174.844 176.300 -0.306 0.000 1.026 401 R CA -1.498 54.609 56.100 0.011 0.000 0.889 401 R CB 1.435 31.753 30.300 0.029 0.000 1.241 401 R HN -0.741 7.659 8.270 0.363 0.088 0.463 402 K N 0.605 120.714 120.400 -0.484 0.000 2.361 402 K HA -0.083 3.800 4.320 -0.729 0.000 0.196 402 K C 0.969 177.408 176.600 -0.268 0.000 1.039 402 K CA 1.775 57.729 56.287 -0.555 0.000 1.001 402 K CB 0.049 32.230 32.500 -0.532 0.000 0.795 402 K HN 0.591 8.637 8.250 -0.340 0.000 0.495 403 D N -0.446 119.859 120.400 -0.158 0.000 2.277 403 D HA -0.103 4.508 4.640 -0.048 0.000 0.208 403 D C 2.008 178.306 176.300 -0.003 0.000 0.962 403 D CA 2.427 56.397 54.000 -0.049 0.000 0.865 403 D CB -0.488 40.309 40.800 -0.005 0.000 0.939 403 D HN 0.228 8.465 8.370 -0.150 0.042 0.510 404 R N -1.249 119.188 120.500 -0.106 0.000 2.062 404 R HA -0.014 4.278 4.340 -0.079 0.000 0.218 404 R C 1.936 177.998 176.300 -0.396 0.000 1.161 404 R CA 1.702 57.683 56.100 -0.199 0.000 0.994 404 R CB -0.167 30.001 30.300 -0.219 0.000 0.888 404 R HN -0.169 7.992 8.270 -0.130 0.031 0.442 405 M N -1.771 117.518 119.600 -0.519 0.000 2.195 405 M HA -0.326 3.689 4.480 -0.775 0.000 0.260 405 M C 1.724 177.907 176.300 -0.195 0.000 1.066 405 M CA 3.577 58.614 55.300 -0.439 0.000 1.089 405 M CB -1.329 31.200 32.600 -0.118 0.000 1.377 405 M HN -0.581 7.472 8.290 -0.396 0.000 0.411 406 S N 0.157 115.741 115.700 -0.193 0.000 2.368 406 S HA -0.336 4.032 4.470 -0.170 0.000 0.225 406 S C 2.232 176.689 174.600 -0.239 0.000 1.030 406 S CA 2.941 61.017 58.200 -0.207 0.000 0.999 406 S CB -0.144 62.903 63.200 -0.255 0.000 0.844 406 S HN -0.485 7.671 8.310 -0.212 0.027 0.459 407 Y N -0.387 119.813 120.300 -0.166 0.000 2.475 407 Y HA -0.179 4.287 4.550 -0.140 0.000 0.289 407 Y C 2.478 178.262 175.900 -0.193 0.000 1.121 407 Y CA 2.624 60.631 58.100 -0.155 0.000 1.257 407 Y CB 0.121 38.504 38.460 -0.128 0.000 1.026 407 Y HN -0.525 7.660 8.280 -0.007 0.091 0.555 408 H N 0.927 119.881 119.070 -0.192 0.000 2.355 408 H HA -0.190 4.213 4.556 -0.255 0.000 0.303 408 H C 1.936 177.014 175.328 -0.417 0.000 1.061 408 H CA 3.760 59.638 56.048 -0.282 0.000 1.368 408 H CB 0.662 30.217 29.762 -0.344 0.000 1.412 408 H HN -0.083 8.016 8.280 -0.060 0.145 0.523 409 V N -0.236 119.575 119.914 -0.172 0.000 2.223 409 V HA -0.494 3.671 4.120 0.074 0.000 0.244 409 V C 2.432 178.399 176.094 -0.211 0.000 1.045 409 V CA 4.417 66.661 62.300 -0.093 0.000 1.000 409 V CB -0.010 31.831 31.823 0.032 0.000 0.635 409 V HN 0.416 8.465 8.190 -0.045 0.113 0.445 410 R N -2.058 118.332 120.500 -0.183 0.000 2.117 410 R HA -0.349 3.928 4.340 -0.105 0.000 0.243 410 R C 1.710 177.898 176.300 -0.187 0.000 1.143 410 R CA 2.779 58.785 56.100 -0.157 0.000 0.968 410 R CB -0.512 29.686 30.300 -0.171 0.000 0.863 410 R HN -0.552 7.618 8.270 -0.168 0.000 0.444 411 S N -1.292 114.226 115.700 -0.303 0.000 2.402 411 S HA -0.233 4.150 4.470 -0.146 0.000 0.233 411 S C 1.383 175.823 174.600 -0.267 0.000 1.030 411 S CA 2.437 60.456 58.200 -0.301 0.000 1.003 411 S CB -0.010 62.951 63.200 -0.398 0.000 0.813 411 S HN -0.267 7.826 8.310 -0.334 0.017 0.477 412 H N -0.947 118.058 119.070 -0.108 0.000 2.399 412 H HA 0.080 4.591 4.556 -0.076 0.000 0.300 412 H C -0.230 175.066 175.328 -0.052 0.000 1.048 412 H CA 0.795 56.791 56.048 -0.087 0.000 1.370 412 H CB 0.668 30.366 29.762 -0.106 0.000 1.428 412 H HN -0.347 7.420 8.280 -0.596 0.155 0.534 413 D N 0.295 120.723 120.400 0.047 0.000 3.437 413 D HA -0.232 4.406 4.640 -0.003 0.000 0.243 413 D C -0.868 175.450 176.300 0.030 0.000 1.104 413 D CA 1.033 55.043 54.000 0.016 0.000 1.009 413 D CB -0.706 40.093 40.800 -0.002 0.000 0.937 413 D HN -0.444 7.865 8.370 0.010 0.068 0.417 414 G N 1.206 110.027 108.800 0.035 0.000 2.696 414 G HA2 0.168 4.140 3.960 0.020 0.000 0.329 414 G HA3 0.168 4.145 3.960 0.028 0.000 0.329 414 G C -1.198 173.706 174.900 0.007 0.000 0.973 414 G CA -0.009 45.104 45.100 0.023 0.000 1.257 414 G HN 0.284 8.598 8.290 0.039 0.000 0.456 415 S N 2.686 118.385 115.700 -0.001 0.000 2.611 415 S HA 0.132 4.596 4.470 -0.011 0.000 0.270 415 S C -0.741 173.850 174.600 -0.014 0.000 1.131 415 S CA -0.335 57.858 58.200 -0.010 0.000 0.826 415 S CB 1.900 65.091 63.200 -0.015 0.000 1.095 415 S HN -0.183 8.128 8.310 0.001 0.000 0.461 416 V N 0.969 120.870 119.914 -0.022 0.000 3.371 416 V HA 0.067 4.176 4.120 -0.018 0.000 0.246 416 V C 0.927 177.000 176.094 -0.036 0.000 1.303 416 V CA 0.004 62.289 62.300 -0.025 0.000 1.156 416 V CB 0.272 32.078 31.823 -0.028 0.000 0.929 416 V HN 0.074 8.249 8.190 -0.024 0.000 0.459 417 G N 0.418 109.194 108.800 -0.041 0.000 2.609 417 G HA2 -0.379 3.553 3.960 -0.046 0.000 0.288 417 G HA3 -0.379 3.550 3.960 -0.052 0.000 0.288 417 G C -0.194 174.670 174.900 -0.059 0.000 1.211 417 G CA 0.316 45.386 45.100 -0.049 0.000 0.963 417 G HN -0.197 8.071 8.290 -0.037 0.000 0.541 418 K N 3.150 123.514 120.400 -0.061 0.000 2.286 418 K HA 0.033 4.311 4.320 -0.070 0.000 0.256 418 K C -0.125 176.416 176.600 -0.099 0.000 0.999 418 K CA -1.358 54.890 56.287 -0.064 0.000 0.908 418 K CB -1.001 31.481 32.500 -0.031 0.000 0.981 418 K HN -0.082 8.131 8.250 -0.061 0.000 0.500 419 P HA -0.067 4.173 4.420 -0.300 0.000 0.216 419 P C -0.881 176.154 177.300 -0.443 0.000 1.153 419 P CA 1.370 64.233 63.100 -0.396 0.000 0.844 419 P CB 0.562 31.883 31.700 -0.631 0.000 0.787 420 Y N -2.320 118.003 120.300 0.037 0.000 2.352 420 Y HA 0.150 4.723 4.550 0.039 0.000 0.339 420 Y C -1.611 174.346 175.900 0.095 0.000 0.992 420 Y CA -1.454 56.679 58.100 0.056 0.000 1.100 420 Y CB 1.492 39.985 38.460 0.054 0.000 1.192 420 Y HN -0.727 7.503 8.280 -0.084 0.000 0.458 421 I N -3.282 117.426 120.570 0.230 0.000 2.689 421 I HA 0.309 4.613 4.170 0.224 0.000 0.299 421 I C -1.101 175.113 176.117 0.163 0.000 1.059 421 I CA -2.240 59.166 61.300 0.178 0.000 1.055 421 I CB 2.862 40.917 38.000 0.091 0.000 1.243 421 I HN -0.096 8.249 8.210 0.224 0.000 0.425 422 C N 4.125 123.526 119.300 0.169 0.000 2.746 422 C HA -0.095 4.446 4.460 0.135 0.000 0.403 422 C C 1.292 176.334 174.990 0.087 0.000 1.270 422 C CA 1.318 60.421 59.018 0.140 0.000 1.978 422 C CB 1.004 28.850 27.740 0.177 0.000 2.724 422 C HN 0.497 8.844 8.230 0.196 0.000 0.678 423 Q N 3.768 123.598 119.800 0.049 0.000 2.392 423 Q HA -0.001 4.352 4.340 0.021 0.000 0.203 423 Q C -0.287 175.684 176.000 -0.048 0.000 0.917 423 Q CA 2.146 57.951 55.803 0.004 0.000 0.939 423 Q CB 0.354 29.087 28.738 -0.008 0.000 1.063 423 Q HN 0.673 8.980 8.270 0.062 0.000 0.516 424 S N -1.278 114.363 115.700 -0.097 0.000 2.826 424 S HA 0.095 4.479 4.470 -0.143 0.000 0.193 424 S C 0.655 175.254 174.600 -0.002 0.000 0.838 424 S CA 1.442 59.530 58.200 -0.187 0.000 0.844 424 S CB 1.464 64.199 63.200 -0.775 0.000 0.816 424 S HN -0.339 7.890 8.310 -0.039 0.058 0.626 425 C N -1.595 117.797 119.300 0.154 0.000 2.481 425 C HA 0.142 4.687 4.460 0.142 0.000 0.275 425 C C 0.858 175.912 174.990 0.107 0.000 1.419 425 C CA -0.861 58.270 59.018 0.188 0.000 1.773 425 C CB 0.368 28.294 27.740 0.310 0.000 1.862 425 C HN -0.407 7.991 8.230 0.280 0.000 0.530 426 G N 2.397 111.253 108.800 0.094 0.000 2.386 426 G HA2 -0.448 3.830 3.960 0.072 0.000 0.295 426 G HA3 -0.448 3.540 3.960 0.046 0.000 0.295 426 G C -0.496 174.424 174.900 0.034 0.000 0.979 426 G CA 0.797 45.934 45.100 0.061 0.000 1.193 426 G HN 0.120 8.432 8.290 0.112 0.045 0.508 427 K N 1.646 122.056 120.400 0.016 0.000 2.065 427 K HA 0.002 4.287 4.320 -0.057 0.000 0.211 427 K C -1.153 175.383 176.600 -0.106 0.000 1.025 427 K CA 0.792 57.034 56.287 -0.075 0.000 0.948 427 K CB 1.775 34.167 32.500 -0.180 0.000 0.798 427 K HN -0.404 7.874 8.250 0.046 0.000 0.450 428 G N -2.979 105.742 108.800 -0.132 0.000 2.760 428 G HA2 -0.079 4.160 3.960 0.103 0.000 0.540 428 G HA3 -0.079 3.827 3.960 -0.090 0.000 0.540 428 G C -1.353 173.386 174.900 -0.267 0.000 1.476 428 G CA -0.686 44.372 45.100 -0.070 0.000 0.949 428 G HN -0.318 7.897 8.290 -0.124 0.000 0.633 429 F N 2.504 122.469 119.950 0.024 0.000 2.540 429 F HA 0.354 4.904 4.527 0.039 0.000 0.317 429 F C -0.011 175.794 175.800 0.007 0.000 1.104 429 F CA -1.461 56.564 58.000 0.041 0.000 0.913 429 F CB 3.268 42.325 39.000 0.096 0.000 1.170 429 F HN 0.485 8.998 8.300 0.356 0.000 0.450 430 S N 3.058 118.813 115.700 0.092 0.000 2.359 430 S HA -0.292 4.170 4.470 -0.014 0.000 0.222 430 S C 0.294 174.875 174.600 -0.032 0.000 1.038 430 S CA 2.716 60.905 58.200 -0.018 0.000 1.051 430 S CB 0.341 63.498 63.200 -0.070 0.000 0.944 430 S HN 0.472 8.839 8.310 0.095 0.000 0.433 431 R N -2.309 118.068 120.500 -0.206 0.000 2.674 431 R HA 0.402 4.748 4.340 0.010 0.000 0.266 431 R C -1.420 174.909 176.300 0.048 0.000 1.016 431 R CA -3.015 52.998 56.100 -0.147 0.000 1.062 431 R CB 0.381 30.433 30.300 -0.412 0.000 1.142 431 R HN -0.416 7.589 8.270 -0.442 0.000 0.517 432 P HA -0.133 4.223 4.420 -0.108 0.000 0.215 432 P C 1.078 178.351 177.300 -0.046 0.000 1.157 432 P CA 2.767 65.820 63.100 -0.079 0.000 0.859 432 P CB 0.356 31.904 31.700 -0.255 0.000 0.786 433 D N -3.128 117.288 120.400 0.026 0.000 2.190 433 D HA -0.253 4.380 4.640 -0.012 0.000 0.200 433 D C 2.296 178.643 176.300 0.079 0.000 0.992 433 D CA 2.806 56.840 54.000 0.055 0.000 0.854 433 D CB -0.449 40.415 40.800 0.107 0.000 0.936 433 D HN 0.447 8.838 8.370 0.034 0.000 0.462 434 H N -2.131 116.890 119.070 -0.081 0.000 2.387 434 H HA -0.247 4.252 4.556 -0.095 0.000 0.299 434 H C 2.150 177.126 175.328 -0.587 0.000 1.090 434 H CA 2.145 58.101 56.048 -0.153 0.000 1.332 434 H CB -0.051 29.772 29.762 0.102 0.000 1.386 434 H HN 0.021 8.483 8.280 0.345 0.025 0.516 435 L N -0.920 120.048 121.223 -0.425 0.000 2.156 435 L HA -0.152 3.363 4.340 -1.376 0.000 0.208 435 L C 0.718 177.415 176.870 -0.288 0.000 1.095 435 L CA 2.019 56.491 54.840 -0.614 0.000 0.770 435 L CB -0.010 41.915 42.059 -0.223 0.000 0.914 435 L HN -0.020 7.997 8.230 -0.142 0.128 0.439 436 N N -0.777 117.821 118.700 -0.170 0.000 2.166 436 N HA -0.302 4.394 4.740 -0.074 0.000 0.186 436 N C 2.499 177.957 175.510 -0.086 0.000 1.019 436 N CA 3.456 56.448 53.050 -0.097 0.000 0.856 436 N CB -0.210 38.232 38.487 -0.075 0.000 0.993 436 N HN -0.314 7.884 8.380 -0.152 0.091 0.426 437 G N -2.172 106.558 108.800 -0.116 0.000 2.421 437 G HA2 -0.238 3.678 3.960 -0.073 0.000 0.217 437 G HA3 -0.238 3.661 3.960 -0.102 0.000 0.217 437 G C 0.716 175.567 174.900 -0.082 0.000 1.143 437 G CA 1.551 46.595 45.100 -0.094 0.000 0.784 437 G HN -0.465 7.721 8.290 -0.148 0.014 0.541 438 H N 3.508 122.439 119.070 -0.232 0.000 2.307 438 H HA -0.238 4.264 4.556 -0.090 0.000 0.303 438 H C 2.129 177.419 175.328 -0.062 0.000 1.073 438 H CA 3.435 59.389 56.048 -0.155 0.000 1.338 438 H CB 0.277 29.890 29.762 -0.249 0.000 1.389 438 H HN -0.792 7.283 8.280 -0.184 0.094 0.503 439 I N -1.297 119.350 120.570 0.129 0.000 2.315 439 I HA -0.387 4.019 4.170 0.393 0.000 0.251 439 I C 1.655 177.793 176.117 0.036 0.000 1.125 439 I CA 3.645 65.047 61.300 0.172 0.000 1.392 439 I CB -0.031 38.045 38.000 0.127 0.000 1.065 439 I HN -0.051 8.228 8.210 0.115 0.000 0.424 440 K N -2.651 117.730 120.400 -0.031 0.000 2.323 440 K HA -0.090 4.218 4.320 -0.019 0.000 0.197 440 K C 1.110 177.657 176.600 -0.088 0.000 1.043 440 K CA 1.530 57.791 56.287 -0.044 0.000 0.997 440 K CB 0.560 33.037 32.500 -0.038 0.000 0.807 440 K HN -0.489 7.715 8.250 -0.037 0.023 0.497 441 Q N -0.566 119.147 119.800 -0.146 0.000 1.961 441 Q HA -0.168 4.103 4.340 -0.115 0.000 0.197 441 Q C 1.495 177.351 176.000 -0.240 0.000 0.977 441 Q CA 2.710 58.411 55.803 -0.170 0.000 0.830 441 Q CB 0.823 29.462 28.738 -0.166 0.000 0.896 441 Q HN -0.334 7.634 8.270 -0.152 0.210 0.437 442 V N -2.198 117.441 119.914 -0.459 0.000 2.256 442 V HA -0.184 3.734 4.120 -0.336 0.000 0.240 442 V C 0.500 176.346 176.094 -0.412 0.000 1.036 442 V CA 2.598 64.580 62.300 -0.531 0.000 1.008 442 V CB 0.536 31.809 31.823 -0.916 0.000 0.648 442 V HN -0.145 7.665 8.190 -0.634 0.000 0.453 443 H N -1.252 117.719 119.070 -0.165 0.000 2.294 443 H HA 0.155 4.685 4.556 -0.042 0.000 0.318 443 H C -0.506 174.790 175.328 -0.053 0.000 1.644 443 H CA -0.829 55.181 56.048 -0.063 0.000 1.466 443 H CB 0.941 30.698 29.762 -0.009 0.000 1.735 443 H HN -0.770 7.097 8.280 -0.688 0.000 0.676 444 S N -2.973 112.803 115.700 0.127 0.000 3.516 444 S HA -0.195 4.302 4.470 0.045 0.000 0.562 444 S C -0.361 174.252 174.600 0.021 0.000 0.655 444 S CA 0.639 58.869 58.200 0.051 0.000 1.400 444 S CB -0.241 62.978 63.200 0.032 0.000 0.946 444 S HN 0.293 8.706 8.310 0.171 0.000 0.871 445 G N 4.442 113.254 108.800 0.021 0.000 4.377 445 G HA2 -0.044 3.917 3.960 0.002 0.000 0.251 445 G HA3 -0.044 3.920 3.960 0.005 0.000 0.251 445 G C -2.279 172.626 174.900 0.009 0.000 2.912 445 G CA -0.324 44.781 45.100 0.008 0.000 0.606 445 G HN -0.193 8.114 8.290 0.028 0.000 0.282 446 P HA 0.255 4.680 4.420 0.008 0.000 0.274 446 P C -0.529 176.773 177.300 0.003 0.000 1.260 446 P CA -0.994 62.109 63.100 0.006 0.000 0.793 446 P CB 0.941 32.644 31.700 0.004 0.000 1.048 447 S N -1.517 114.185 115.700 0.003 0.000 2.400 447 S HA -0.156 4.315 4.470 0.002 0.000 0.232 447 S C 0.046 174.646 174.600 0.000 0.000 1.025 447 S CA 1.559 59.760 58.200 0.002 0.000 0.993 447 S CB 0.326 63.527 63.200 0.002 0.000 0.808 447 S HN 0.182 8.494 8.310 0.004 0.000 0.478 448 S N 0.381 116.081 115.700 -0.000 0.000 2.730 448 S HA 0.162 4.631 4.470 -0.001 0.000 0.284 448 S C -1.082 173.516 174.600 -0.002 0.000 1.153 448 S CA -0.466 57.733 58.200 -0.001 0.000 0.995 448 S CB 1.327 64.526 63.200 -0.001 0.000 1.058 448 S HN -0.638 7.651 8.310 0.001 0.021 0.552 449 G N 0.000 108.798 108.800 -0.003 0.000 5.446 449 G HA2 0.000 nan 3.960 nan 0.000 0.244 449 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 449 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 449 G HN 0.000 8.288 8.290 -0.003 0.000 0.925