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 1z66_1_A DATA FIRST_RESID 303 DATA SEQUENCE TYTVcDKTKF TWKRAPTDSG HDTVVMEVGF SGTRPcRIPV RAVAHGVPEV DATA SEQUENCE NVAMLITPNP TMENNGGGFI EMQLPPGDNI IYVGDLNHQW FQK 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 303 T HA 0.000 4.304 4.350 -0.077 0.000 0.228 303 T C 0.000 174.690 174.700 -0.017 0.000 1.109 303 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 303 T CB 0.000 68.854 68.868 -0.024 0.000 0.612 304 Y N 0.931 121.227 120.300 -0.007 0.000 2.677 304 Y HA 0.278 4.819 4.550 -0.015 0.000 0.335 304 Y C -0.990 174.904 175.900 -0.010 0.000 1.162 304 Y CA -1.083 57.009 58.100 -0.014 0.000 1.483 304 Y CB -0.215 38.231 38.460 -0.023 0.000 1.209 304 Y HN -0.275 8.179 8.280 0.290 0.000 0.528 305 T N 3.216 117.775 114.554 0.008 0.000 2.669 305 T HA 0.080 4.407 4.350 -0.038 0.000 0.302 305 T C -1.866 172.843 174.700 0.015 0.000 1.659 305 T CA -1.081 60.995 62.100 -0.040 0.000 0.979 305 T CB 1.271 70.075 68.868 -0.107 0.000 1.895 305 T HN -0.105 8.176 8.240 0.068 0.000 0.466 306 V N 2.270 122.190 119.914 0.010 0.000 2.434 306 V HA -0.180 4.234 4.120 0.053 -0.263 0.281 306 V C -0.171 175.953 176.094 0.049 0.000 1.005 306 V CA 1.040 63.363 62.300 0.038 0.000 1.089 306 V CB -0.819 31.023 31.823 0.032 0.000 0.978 306 V HN 0.161 8.345 8.190 -0.010 0.000 0.474 307 c N 8.659 127.314 118.600 0.093 0.000 2.662 307 c HA -0.271 4.311 4.570 0.021 0.000 0.420 307 c C -0.132 173.963 174.090 0.008 0.000 1.314 307 c CA 0.613 56.981 56.329 0.066 0.000 1.963 307 c CB -0.085 42.507 42.510 0.137 0.000 2.686 307 c HN 0.140 8.323 8.230 0.118 0.118 0.609 308 D N 4.488 124.813 120.400 -0.125 0.000 2.472 308 D HA -0.065 4.520 4.640 -0.092 0.000 0.237 308 D C 1.309 177.322 176.300 -0.479 0.000 1.141 308 D CA 0.841 54.724 54.000 -0.194 0.000 0.875 308 D CB 1.952 42.645 40.800 -0.178 0.000 1.192 308 D HN 0.307 8.614 8.370 -0.105 0.000 0.450 309 K N 4.759 125.013 120.400 -0.244 0.000 2.442 309 K HA -0.234 4.142 4.320 0.095 0.000 0.198 309 K C 0.841 177.203 176.600 -0.397 0.000 1.042 309 K CA 1.734 57.927 56.287 -0.156 0.000 0.958 309 K CB -0.433 32.141 32.500 0.123 0.000 0.766 309 K HN 0.485 8.676 8.250 -0.099 0.000 0.474 310 T N -1.695 112.606 114.554 -0.422 0.000 3.054 310 T HA 0.093 4.306 4.350 -0.227 0.000 0.255 310 T C -0.001 174.457 174.700 -0.403 0.000 1.035 310 T CA 0.124 62.039 62.100 -0.308 0.000 0.941 310 T CB -0.319 68.461 68.868 -0.147 0.000 1.026 310 T HN -0.037 8.278 8.240 -0.360 -0.291 0.533 311 K N 0.903 120.909 120.400 -0.655 0.000 2.186 311 K HA -0.072 4.090 4.320 -0.263 0.000 0.202 311 K C -0.054 176.344 176.600 -0.336 0.000 1.052 311 K CA 1.715 57.745 56.287 -0.429 0.000 0.965 311 K CB 1.062 33.376 32.500 -0.311 0.000 0.746 311 K HN -0.316 7.193 8.250 -0.944 0.175 0.457 312 F N -3.512 116.396 119.950 -0.070 0.000 2.375 312 F HA 0.884 5.577 4.527 -0.033 -0.187 0.333 312 F C -0.126 175.543 175.800 -0.218 0.000 1.104 312 F CA -2.852 55.083 58.000 -0.109 0.000 1.149 312 F CB 0.502 39.420 39.000 -0.137 0.000 1.190 312 F HN -0.848 6.324 8.300 -1.880 0.000 0.533 313 T N -5.003 109.568 114.554 0.029 0.000 2.909 313 T HA 0.318 4.522 4.350 -0.243 0.000 0.299 313 T C 0.033 174.715 174.700 -0.030 0.000 1.073 313 T CA -2.213 59.851 62.100 -0.060 0.000 0.999 313 T CB 3.036 71.938 68.868 0.057 0.000 1.098 313 T HN 0.134 8.517 8.240 0.093 -0.087 0.477 314 W N 5.212 126.537 121.300 0.042 0.000 2.879 314 W HA -0.196 4.449 4.660 -0.025 0.000 0.388 314 W C -0.013 176.494 176.519 -0.020 0.000 1.315 314 W CA 1.093 58.427 57.345 -0.018 0.000 1.400 314 W CB -1.673 27.744 29.460 -0.071 0.000 1.537 314 W HN 0.506 8.736 8.180 0.084 0.000 0.554 315 K N 5.218 125.702 120.400 0.141 0.000 2.166 315 K HA -0.059 4.323 4.320 0.103 0.000 0.201 315 K C -0.461 176.182 176.600 0.072 0.000 1.052 315 K CA 1.313 57.659 56.287 0.098 0.000 0.969 315 K CB 1.509 34.055 32.500 0.077 0.000 0.761 315 K HN -0.046 8.256 8.250 0.088 0.000 0.459 316 R N -1.802 118.736 120.500 0.062 0.000 2.585 316 R HA 0.130 4.474 4.340 0.006 0.000 0.288 316 R C -2.376 173.931 176.300 0.011 0.000 1.194 316 R CA -0.315 55.796 56.100 0.018 0.000 1.006 316 R CB 2.390 32.689 30.300 -0.003 0.000 1.229 316 R HN 0.006 8.239 8.270 0.071 0.080 0.412 317 A N 7.297 130.101 122.820 -0.026 0.000 2.466 317 A HA 0.076 4.450 4.320 0.091 0.000 0.238 317 A C -1.855 175.717 177.584 -0.021 0.000 1.074 317 A CA -1.395 50.631 52.037 -0.019 0.000 0.774 317 A CB -0.227 18.614 19.000 -0.265 0.000 1.015 317 A HN 0.347 8.456 8.150 -0.067 0.000 0.498 318 P HA -0.125 4.434 4.420 -0.158 -0.234 0.255 318 P C -1.206 175.774 177.300 -0.533 0.000 1.161 318 P CA 0.730 63.752 63.100 -0.130 0.000 0.768 318 P CB -0.631 31.105 31.700 0.060 0.000 0.746 319 T N 5.153 119.264 114.554 -0.739 0.000 2.912 319 T HA 0.190 3.287 4.350 -2.087 0.000 0.299 319 T C -1.051 173.132 174.700 -0.861 0.000 1.052 319 T CA -1.025 60.410 62.100 -1.108 0.000 0.996 319 T CB 3.808 72.367 68.868 -0.515 0.000 1.070 319 T HN 0.760 8.594 8.240 -0.477 0.120 0.465 320 D N 5.475 125.362 120.400 -0.854 0.000 2.648 320 D HA -0.271 4.424 4.640 -0.168 -0.156 0.229 320 D C 1.094 177.288 176.300 -0.177 0.000 1.119 320 D CA 1.595 55.442 54.000 -0.255 0.000 0.850 320 D CB 0.164 40.977 40.800 0.022 0.000 1.169 320 D HN 0.440 8.005 8.370 -1.342 0.000 0.489 321 S N 5.722 121.362 115.700 -0.100 0.000 2.447 321 S HA -0.243 4.154 4.470 -0.122 0.000 0.233 321 S C 1.132 175.694 174.600 -0.063 0.000 1.006 321 S CA 1.192 59.343 58.200 -0.082 0.000 0.957 321 S CB 1.049 64.232 63.200 -0.028 0.000 0.773 321 S HN 0.692 8.847 8.310 -0.059 0.120 0.507 322 G N 0.454 109.242 108.800 -0.019 0.000 2.192 322 G HA2 -0.335 3.622 3.960 -0.005 0.000 0.193 322 G HA3 -0.335 3.613 3.960 -0.021 0.000 0.193 322 G C -0.918 174.022 174.900 0.066 0.000 0.999 322 G CA -0.011 45.090 45.100 0.002 0.000 0.659 322 G HN 0.398 9.051 8.290 -0.011 -0.370 0.503 323 H N 0.555 119.609 119.070 -0.025 0.000 2.067 323 H HA 0.336 4.887 4.556 -0.009 0.000 0.220 323 H C -0.839 174.493 175.328 0.006 0.000 0.883 323 H CA 1.046 57.088 56.048 -0.011 0.000 1.042 323 H CB 2.114 31.866 29.762 -0.016 0.000 1.305 323 H HN -0.347 7.941 8.280 0.106 0.056 0.430 324 D N -4.988 115.447 120.400 0.057 0.000 1.865 324 D HA 0.039 4.669 4.640 -0.015 0.000 0.724 324 D C -0.005 176.342 176.300 0.077 0.000 0.664 324 D CA 0.621 54.633 54.000 0.019 0.000 1.254 324 D CB 1.744 42.538 40.800 -0.011 0.000 1.302 324 D HN -0.487 7.969 8.370 0.144 0.000 0.400 325 T N -2.072 112.542 114.554 0.099 0.000 2.867 325 T HA 0.170 4.565 4.350 0.075 0.000 0.286 325 T C -1.038 173.683 174.700 0.035 0.000 1.022 325 T CA -1.130 61.013 62.100 0.072 0.000 0.933 325 T CB 2.213 71.121 68.868 0.066 0.000 1.280 325 T HN -0.640 7.682 8.240 0.137 0.000 0.566 326 V N -1.119 118.797 119.914 0.004 0.000 2.823 326 V HA 0.360 4.560 4.120 -0.167 -0.181 0.312 326 V C -1.571 174.467 176.094 -0.093 0.000 1.072 326 V CA -1.476 60.763 62.300 -0.102 0.000 0.937 326 V CB 3.105 34.858 31.823 -0.117 0.000 1.013 326 V HN 0.044 8.248 8.190 0.024 0.000 0.430 327 V N -0.552 119.269 119.914 -0.156 0.000 3.040 327 V HA 1.218 5.618 4.120 -0.010 -0.286 0.312 327 V C -1.884 174.153 176.094 -0.095 0.000 1.115 327 V CA -3.331 58.928 62.300 -0.070 0.000 0.998 327 V CB 3.947 35.748 31.823 -0.037 0.000 1.042 327 V HN 1.212 9.111 8.190 -0.271 0.128 0.433 328 M N -1.128 118.457 119.600 -0.024 0.000 2.631 328 M HA 0.759 5.282 4.480 -0.051 -0.073 0.288 328 M C -2.097 174.214 176.300 0.019 0.000 1.260 328 M CA -0.723 54.562 55.300 -0.024 0.000 0.842 328 M CB 5.186 37.770 32.600 -0.026 0.000 1.743 328 M HN 0.731 8.930 8.290 0.018 0.102 0.461 329 E N 0.272 120.482 120.200 0.016 0.000 2.272 329 E HA 1.070 5.676 4.350 0.051 -0.226 0.269 329 E C -1.138 175.474 176.600 0.020 0.000 0.877 329 E CA -1.591 54.832 56.400 0.039 0.000 0.755 329 E CB 4.471 34.207 29.700 0.059 0.000 1.192 329 E HN 0.585 8.833 8.360 0.007 0.117 0.422 330 V N -0.356 119.569 119.914 0.019 0.000 2.876 330 V HA 1.069 5.414 4.120 0.020 -0.213 0.312 330 V C -1.206 174.946 176.094 0.097 0.000 1.085 330 V CA -3.304 59.012 62.300 0.027 0.000 0.945 330 V CB 3.089 34.896 31.823 -0.026 0.000 1.017 330 V HN -0.227 7.977 8.190 0.024 0.000 0.428 331 G N 1.351 110.226 108.800 0.124 0.000 2.420 331 G HA2 0.513 4.620 3.960 0.246 0.000 0.331 331 G HA3 0.513 4.554 3.960 0.136 0.000 0.331 331 G C -1.740 173.294 174.900 0.224 0.000 1.168 331 G CA -1.616 43.596 45.100 0.187 0.000 0.936 331 G HN 0.082 8.486 8.290 0.093 -0.058 0.479 332 F N 0.398 120.360 119.950 0.020 0.000 2.348 332 F HA 0.519 5.210 4.527 -0.011 -0.170 0.308 332 F C -0.329 175.454 175.800 -0.028 0.000 1.175 332 F CA -2.674 55.323 58.000 -0.005 0.000 1.080 332 F CB 0.947 39.946 39.000 -0.001 0.000 1.341 332 F HN -0.003 8.812 8.300 0.858 0.000 0.518 333 S N -0.529 115.030 115.700 -0.236 0.000 3.093 333 S HA 0.111 4.277 4.470 -0.506 0.000 0.251 333 S C -0.712 173.778 174.600 -0.183 0.000 0.905 333 S CA 0.373 58.380 58.200 -0.322 0.000 1.124 333 S CB 0.818 63.903 63.200 -0.191 0.000 1.124 333 S HN 0.240 8.588 8.310 0.065 0.000 0.574 334 G N 0.485 109.270 108.800 -0.025 0.000 4.314 334 G HA2 -0.088 3.889 3.960 0.028 0.000 0.131 334 G HA3 -0.088 3.890 3.960 0.029 0.000 0.131 334 G C -1.409 173.645 174.900 0.255 0.000 1.870 334 G CA 0.298 45.448 45.100 0.083 0.000 0.933 334 G HN -0.113 8.268 8.290 0.151 0.000 0.294 335 T N 4.220 118.901 114.554 0.212 0.000 2.934 335 T HA 0.011 4.433 4.350 0.119 0.000 0.306 335 T C 0.239 175.022 174.700 0.138 0.000 1.042 335 T CA 1.160 63.352 62.100 0.153 0.000 1.145 335 T CB 0.723 69.644 68.868 0.089 0.000 0.982 335 T HN -0.160 8.173 8.240 0.154 0.000 0.544 336 R N 3.675 124.223 120.500 0.080 0.000 2.738 336 R HA 0.021 4.274 4.340 -0.145 0.000 0.275 336 R C -1.600 174.662 176.300 -0.062 0.000 1.121 336 R CA -1.043 55.036 56.100 -0.034 0.000 1.207 336 R CB -1.597 28.705 30.300 0.004 0.000 1.141 336 R HN 0.046 8.383 8.270 0.112 0.000 0.571 337 P HA -0.284 4.193 4.420 -0.170 -0.159 0.231 337 P C -1.329 175.960 177.300 -0.018 0.000 1.048 337 P CA 0.972 64.001 63.100 -0.118 0.000 0.925 337 P CB -1.811 29.814 31.700 -0.124 0.000 0.852 338 c N 0.028 118.621 118.600 -0.011 0.000 2.454 338 c HA 0.372 5.024 4.570 0.079 -0.034 0.336 338 c C -0.525 173.588 174.090 0.038 0.000 1.189 338 c CA -3.514 52.843 56.329 0.046 0.000 1.877 338 c CB 3.615 46.162 42.510 0.061 0.000 2.348 338 c HN -0.221 8.039 8.230 -0.054 -0.062 0.508 339 R N 1.095 121.624 120.500 0.049 0.000 2.248 339 R HA 0.233 4.581 4.340 0.014 0.000 0.337 339 R C 0.304 176.641 176.300 0.063 0.000 1.085 339 R CA -1.352 54.769 56.100 0.035 0.000 0.934 339 R CB -1.072 29.245 30.300 0.029 0.000 1.034 339 R HN 0.251 8.454 8.270 0.057 0.102 0.465 340 I N 0.072 120.675 120.570 0.056 0.000 2.395 340 I HA 0.488 4.794 4.170 0.226 0.000 0.289 340 I C -1.769 174.345 176.117 -0.004 0.000 1.023 340 I CA -3.234 58.120 61.300 0.090 0.000 1.350 340 I CB 0.395 38.416 38.000 0.037 0.000 1.409 340 I HN -0.180 8.042 8.210 0.019 0.000 0.507 341 P HA 0.141 4.561 4.420 0.000 0.000 0.256 341 P C -1.541 175.711 177.300 -0.081 0.000 1.688 341 P CA -0.434 62.664 63.100 -0.003 0.000 1.162 341 P CB -2.103 29.636 31.700 0.066 0.000 1.870 342 V N -2.363 117.494 119.914 -0.094 0.000 2.407 342 V HA 0.341 4.372 4.120 -0.148 0.000 0.278 342 V C -0.596 175.476 176.094 -0.036 0.000 1.037 342 V CA -2.232 60.005 62.300 -0.105 0.000 0.900 342 V CB 1.143 32.893 31.823 -0.122 0.000 0.983 342 V HN -0.331 7.816 8.190 -0.071 0.000 0.459 343 R N 4.278 124.779 120.500 0.001 0.000 2.962 343 R HA 0.405 4.751 4.340 0.010 0.000 0.256 343 R C -2.013 174.325 176.300 0.064 0.000 1.199 343 R CA -2.215 53.901 56.100 0.028 0.000 1.012 343 R CB 2.508 32.825 30.300 0.028 0.000 1.289 343 R HN 0.147 8.422 8.270 0.009 0.000 0.462 344 A N -2.003 120.856 122.820 0.065 0.000 2.566 344 A HA 0.781 5.365 4.320 0.152 -0.173 0.297 344 A C -2.408 175.213 177.584 0.062 0.000 1.059 344 A CA -0.534 51.558 52.037 0.092 0.000 0.691 344 A CB 3.682 22.726 19.000 0.074 0.000 1.282 344 A HN 0.331 8.769 8.150 0.037 -0.266 0.401 345 V N -3.150 116.815 119.914 0.084 0.000 3.166 345 V HA 0.707 4.819 4.120 -0.013 0.000 0.317 345 V C -2.272 173.815 176.094 -0.012 0.000 1.136 345 V CA -3.886 58.427 62.300 0.021 0.000 1.035 345 V CB 3.832 35.667 31.823 0.019 0.000 1.110 345 V HN 0.754 9.032 8.190 0.147 0.000 0.450 346 A N -0.070 122.674 122.820 -0.127 0.000 2.249 346 A HA 0.735 5.188 4.320 -0.158 -0.228 0.314 346 A C 0.329 177.601 177.584 -0.520 0.000 1.290 346 A CA -2.412 49.440 52.037 -0.309 0.000 0.893 346 A CB 1.325 20.072 19.000 -0.423 0.000 1.165 346 A HN 0.265 8.335 8.150 -0.133 0.000 0.530 347 H N 0.547 119.671 119.070 0.090 0.000 2.496 347 H HA -0.469 4.321 4.556 0.091 -0.179 0.323 347 H C -0.137 175.236 175.328 0.075 0.000 1.054 347 H CA 0.135 56.232 56.048 0.082 0.000 1.095 347 H CB -3.124 26.679 29.762 0.069 0.000 1.595 347 H HN 0.285 8.466 8.280 -0.000 0.099 0.388 348 G N -3.132 105.762 108.800 0.157 0.000 2.196 348 G HA2 -0.467 3.604 3.960 0.186 0.000 0.268 348 G HA3 -0.467 3.586 3.960 0.156 0.000 0.268 348 G C -0.675 174.290 174.900 0.108 0.000 0.975 348 G CA 0.229 45.421 45.100 0.154 0.000 0.648 348 G HN 0.476 8.853 8.290 0.145 0.000 0.538 349 V N 0.999 120.946 119.914 0.055 0.000 2.357 349 V HA 0.247 4.392 4.120 0.041 0.000 0.284 349 V C -1.956 174.114 176.094 -0.039 0.000 1.018 349 V CA -3.621 58.692 62.300 0.022 0.000 0.841 349 V CB 1.539 33.398 31.823 0.060 0.000 0.991 349 V HN -0.149 7.822 8.190 -0.000 0.219 0.437 350 P HA 0.126 4.510 4.420 -0.060 0.000 0.225 350 P C -0.973 176.303 177.300 -0.040 0.000 1.768 350 P CA -0.069 62.998 63.100 -0.055 0.000 0.943 350 P CB -1.972 29.681 31.700 -0.079 0.000 1.936 351 E N -0.211 119.964 120.200 -0.041 0.000 2.140 351 E HA -0.103 4.238 4.350 -0.015 0.000 0.191 351 E C -0.131 176.453 176.600 -0.027 0.000 0.973 351 E CA 0.775 57.159 56.400 -0.026 0.000 0.829 351 E CB 0.572 30.262 29.700 -0.017 0.000 0.781 351 E HN 0.310 8.547 8.360 -0.061 0.086 0.466 352 V N 0.310 120.200 119.914 -0.040 0.000 2.737 352 V HA 0.134 4.240 4.120 -0.023 0.000 0.298 352 V C -2.422 173.653 176.094 -0.031 0.000 1.163 352 V CA -1.287 60.995 62.300 -0.030 0.000 0.925 352 V CB 2.911 34.719 31.823 -0.024 0.000 1.037 352 V HN -0.663 7.492 8.190 -0.057 0.000 0.433 353 N N 8.355 127.041 118.700 -0.022 0.000 2.394 353 N HA -0.213 4.757 4.740 -0.014 -0.238 0.277 353 N C 0.504 176.010 175.510 -0.007 0.000 1.346 353 N CA 0.647 53.688 53.050 -0.014 0.000 0.910 353 N CB -0.042 38.438 38.487 -0.011 0.000 1.201 353 N HN 0.041 8.408 8.380 -0.021 0.000 0.488 354 V N 1.513 121.427 119.914 -0.001 0.000 3.646 354 V HA 0.150 4.271 4.120 0.001 0.000 0.277 354 V C -0.814 175.292 176.094 0.020 0.000 1.274 354 V CA -1.182 61.122 62.300 0.007 0.000 1.164 354 V CB -0.228 31.600 31.823 0.008 0.000 0.926 354 V HN -0.059 8.028 8.190 0.000 0.102 0.442 355 A N 1.274 124.106 122.820 0.019 0.000 2.906 355 A HA 0.067 4.404 4.320 0.027 0.000 0.289 355 A C -0.979 176.613 177.584 0.012 0.000 1.675 355 A CA -0.468 51.581 52.037 0.019 0.000 1.372 355 A CB -1.407 17.603 19.000 0.016 0.000 1.091 355 A HN -0.561 7.734 8.150 0.014 -0.136 0.579 356 M N 3.769 123.379 119.600 0.015 0.000 2.365 356 M HA 0.000 4.485 4.480 0.008 0.000 0.350 356 M C -1.346 174.962 176.300 0.014 0.000 1.274 356 M CA -1.125 54.182 55.300 0.012 0.000 1.252 356 M CB -0.079 32.530 32.600 0.014 0.000 1.297 356 M HN -0.273 7.988 8.290 0.021 0.041 0.438 357 L N 4.309 125.537 121.223 0.007 0.000 2.369 357 L HA -0.048 4.470 4.340 0.010 -0.172 0.279 357 L C 0.705 177.580 176.870 0.009 0.000 1.108 357 L CA 0.131 54.974 54.840 0.006 0.000 0.852 357 L CB -0.204 41.851 42.059 -0.006 0.000 1.169 357 L HN 0.251 8.483 8.230 0.004 0.000 0.452 358 I N 3.992 124.573 120.570 0.018 0.000 2.614 358 I HA -0.126 4.054 4.170 0.018 0.000 0.258 358 I C 0.710 176.840 176.117 0.021 0.000 1.189 358 I CA 1.515 62.828 61.300 0.023 0.000 1.462 358 I CB -0.579 37.442 38.000 0.035 0.000 1.092 358 I HN -0.145 7.967 8.210 0.023 0.111 0.442 359 T N 1.413 115.976 114.554 0.015 0.000 3.141 359 T HA 0.355 4.701 4.350 -0.008 0.000 0.377 359 T C -1.596 173.085 174.700 -0.032 0.000 1.258 359 T CA -1.928 60.168 62.100 -0.007 0.000 1.263 359 T CB 0.920 69.783 68.868 -0.008 0.000 1.066 359 T HN -0.587 7.624 8.240 0.015 0.038 0.546 360 P HA 0.278 4.681 4.420 -0.028 0.000 0.228 360 P C -1.455 175.822 177.300 -0.038 0.000 1.764 360 P CA -0.453 62.630 63.100 -0.029 0.000 0.929 360 P CB -1.278 30.411 31.700 -0.018 0.000 1.675 361 N N -0.125 118.541 118.700 -0.057 0.000 3.029 361 N HA 0.222 4.933 4.740 -0.050 0.000 0.198 361 N C -2.472 172.982 175.510 -0.092 0.000 1.444 361 N CA -1.435 51.578 53.050 -0.062 0.000 0.784 361 N CB 1.373 39.828 38.487 -0.054 0.000 1.539 361 N HN -0.524 7.715 8.380 -0.067 0.101 0.582 362 P HA 0.352 4.672 4.420 -0.166 0.000 0.293 362 P C -1.597 175.649 177.300 -0.090 0.000 1.313 362 P CA -0.563 62.464 63.100 -0.122 0.000 0.787 362 P CB 1.110 32.738 31.700 -0.120 0.000 0.910 363 T N 1.158 115.649 114.554 -0.105 0.000 2.856 363 T HA 0.715 5.293 4.350 -0.046 -0.256 0.283 363 T C -0.026 174.614 174.700 -0.100 0.000 1.008 363 T CA -2.568 59.484 62.100 -0.080 0.000 0.997 363 T CB 2.424 71.242 68.868 -0.083 0.000 0.992 363 T HN 0.065 8.221 8.240 -0.139 0.000 0.454 364 M N 5.438 124.989 119.600 -0.083 0.000 2.063 364 M HA 0.129 4.707 4.480 -0.119 -0.169 0.348 364 M C -0.546 175.559 176.300 -0.325 0.000 1.180 364 M CA 0.254 55.473 55.300 -0.136 0.000 1.059 364 M CB 0.009 32.601 32.600 -0.014 0.000 1.544 364 M HN 0.346 8.666 8.290 -0.046 -0.058 0.447 365 E N 4.205 124.187 120.200 -0.363 0.000 2.803 365 E HA 0.217 4.312 4.350 -0.424 0.000 0.250 365 E C 0.125 176.314 176.600 -0.685 0.000 1.102 365 E CA -1.156 54.988 56.400 -0.427 0.000 1.017 365 E CB 1.496 31.058 29.700 -0.229 0.000 1.346 365 E HN 0.770 8.886 8.360 -0.255 0.091 0.532 366 N N -0.240 118.222 118.700 -0.396 0.000 2.430 366 N HA -0.286 4.333 4.740 -0.203 0.000 0.186 366 N C -0.142 175.440 175.510 0.119 0.000 1.032 366 N CA 2.660 55.619 53.050 -0.153 0.000 0.893 366 N CB -0.386 38.099 38.487 -0.003 0.000 0.957 366 N HN 0.309 8.531 8.380 -0.265 0.000 0.442 367 N N -5.608 113.105 118.700 0.022 0.000 2.205 367 N HA 0.132 4.983 4.740 0.185 0.000 0.201 367 N C -1.022 174.585 175.510 0.162 0.000 1.128 367 N CA -0.660 52.462 53.050 0.120 0.000 0.867 367 N CB 0.285 38.808 38.487 0.059 0.000 0.996 367 N HN -0.236 8.027 8.380 -0.097 0.059 0.503 368 G N -0.340 108.536 108.800 0.127 0.000 2.512 368 G HA2 -0.361 3.852 3.960 0.329 0.000 0.210 368 G HA3 -0.361 3.880 3.960 0.229 -0.143 0.210 368 G C 0.009 174.908 174.900 -0.001 0.000 1.295 368 G CA -0.566 44.641 45.100 0.178 0.000 0.934 368 G HN -0.024 7.994 8.290 -0.105 0.209 0.554 369 G N 0.415 109.231 108.800 0.026 0.000 2.848 369 G HA2 -0.113 4.002 3.960 -0.074 0.000 0.208 369 G HA3 -0.113 3.827 3.960 -0.033 0.000 0.208 369 G C -0.181 174.661 174.900 -0.097 0.000 1.152 369 G CA -0.326 44.748 45.100 -0.045 0.000 0.789 369 G HN 0.288 8.509 8.290 0.082 0.117 0.531 370 G N 0.302 109.076 108.800 -0.044 0.000 2.561 370 G HA2 -0.402 3.667 3.960 0.060 0.000 0.289 370 G HA3 -0.402 3.465 3.960 -0.154 0.000 0.289 370 G C -1.914 173.003 174.900 0.029 0.000 1.169 370 G CA 0.263 45.344 45.100 -0.031 0.000 0.980 370 G HN -0.591 7.651 8.290 0.003 0.050 0.550 371 F N -0.597 119.334 119.950 -0.032 0.000 2.508 371 F HA 1.070 5.795 4.527 -0.045 -0.224 0.325 371 F C -0.573 175.198 175.800 -0.048 0.000 1.090 371 F CA -3.058 54.916 58.000 -0.042 0.000 0.945 371 F CB 2.103 41.078 39.000 -0.042 0.000 1.156 371 F HN -0.308 7.600 8.300 -0.654 0.000 0.463 372 I N 0.714 121.333 120.570 0.083 0.000 2.465 372 I HA 0.325 4.463 4.170 -0.053 0.000 0.291 372 I C -1.187 174.970 176.117 0.067 0.000 1.014 372 I CA -1.242 60.063 61.300 0.008 0.000 1.093 372 I CB 2.842 40.813 38.000 -0.048 0.000 1.267 372 I HN 0.783 8.955 8.210 0.113 0.106 0.431 373 E N 5.760 126.000 120.200 0.068 0.000 2.191 373 E HA 0.875 5.462 4.350 0.052 -0.206 0.278 373 E C -0.473 176.143 176.600 0.027 0.000 0.972 373 E CA -1.110 55.327 56.400 0.061 0.000 0.804 373 E CB 2.469 32.221 29.700 0.088 0.000 1.110 373 E HN 0.413 8.798 8.360 0.042 0.000 0.394 374 M N 1.767 121.380 119.600 0.022 0.000 2.569 374 M HA 0.537 5.188 4.480 0.022 -0.158 0.279 374 M C -2.140 174.183 176.300 0.038 0.000 1.253 374 M CA -1.112 54.203 55.300 0.025 0.000 0.867 374 M CB 4.923 37.538 32.600 0.025 0.000 1.727 374 M HN 1.114 9.304 8.290 0.017 0.109 0.467 375 Q N -2.510 117.315 119.800 0.042 0.000 2.829 375 Q HA 0.492 4.874 4.340 0.071 0.000 0.296 375 Q C -2.554 173.468 176.000 0.037 0.000 0.893 375 Q CA -0.060 55.774 55.803 0.051 0.000 0.772 375 Q CB 5.193 33.961 28.738 0.050 0.000 1.489 375 Q HN -0.061 8.229 8.270 0.034 0.000 0.420 376 L N -1.394 119.849 121.223 0.032 0.000 2.710 376 L HA 0.400 4.748 4.340 0.014 0.000 0.260 376 L C -3.338 173.533 176.870 0.003 0.000 0.993 376 L CA -2.077 52.772 54.840 0.015 0.000 0.877 376 L CB 4.154 46.219 42.059 0.010 0.000 1.461 376 L HN -0.143 8.160 8.230 0.040 -0.050 0.413 377 P HA 0.035 4.447 4.420 -0.012 0.000 0.263 377 P C -2.422 174.855 177.300 -0.039 0.000 1.162 377 P CA -0.458 62.634 63.100 -0.014 0.000 0.758 377 P CB -0.511 31.186 31.700 -0.006 0.000 0.773 378 P HA -0.448 4.054 4.420 -0.210 -0.209 0.264 378 P C -0.346 176.862 177.300 -0.153 0.000 1.156 378 P CA 0.669 63.680 63.100 -0.148 0.000 0.756 378 P CB 0.213 31.842 31.700 -0.118 0.000 0.764 379 G N 4.052 112.670 108.800 -0.304 0.000 2.398 379 G HA2 -0.063 3.877 3.960 -0.032 0.000 0.251 379 G HA3 -0.063 3.885 3.960 -0.019 0.000 0.251 379 G C -3.185 171.608 174.900 -0.178 0.000 1.277 379 G CA 0.350 45.363 45.100 -0.146 0.000 0.927 379 G HN 0.383 8.375 8.290 -0.518 -0.014 0.477 380 D N 2.195 122.654 120.400 0.099 0.000 2.427 380 D HA 0.305 5.132 4.640 0.104 -0.125 0.226 380 D C -1.079 175.274 176.300 0.088 0.000 1.076 380 D CA -0.262 53.835 54.000 0.161 0.000 0.849 380 D CB 0.444 41.459 40.800 0.357 0.000 1.052 380 D HN 0.063 8.535 8.370 0.170 0.000 0.515 381 N N 4.710 123.475 118.700 0.109 0.000 2.419 381 N HA 0.452 5.361 4.740 0.080 -0.121 0.277 381 N C -1.537 174.104 175.510 0.217 0.000 1.006 381 N CA -0.132 53.003 53.050 0.141 0.000 0.923 381 N CB 2.797 41.380 38.487 0.160 0.000 1.140 381 N HN 0.624 9.063 8.380 0.098 0.000 0.488 382 I N 3.999 124.675 120.570 0.176 0.000 2.465 382 I HA 0.561 5.002 4.170 0.254 -0.119 0.291 382 I C -2.568 173.662 176.117 0.189 0.000 1.014 382 I CA -2.600 58.825 61.300 0.210 0.000 1.093 382 I CB 3.358 41.480 38.000 0.202 0.000 1.267 382 I HN 0.837 9.124 8.210 0.127 0.000 0.431 383 I N 8.472 129.145 120.570 0.173 0.000 2.396 383 I HA 0.108 4.475 4.170 0.123 -0.123 0.292 383 I C -1.607 174.575 176.117 0.109 0.000 0.999 383 I CA -0.761 60.611 61.300 0.120 0.000 1.310 383 I CB 0.913 38.946 38.000 0.055 0.000 1.404 383 I HN -0.055 8.273 8.210 0.197 0.000 0.496 384 Y N 8.132 128.435 120.300 0.006 0.000 2.712 384 Y HA 0.503 5.335 4.550 0.027 -0.266 0.328 384 Y C -0.668 175.167 175.900 -0.108 0.000 0.995 384 Y CA -1.950 56.145 58.100 -0.009 0.000 1.283 384 Y CB 1.390 39.860 38.460 0.016 0.000 1.092 384 Y HN 0.758 9.020 8.280 0.192 0.133 0.519 385 V N 6.979 126.770 119.914 -0.205 0.000 2.326 385 V HA -0.064 3.976 4.120 -0.367 -0.141 0.249 385 V C 0.533 176.380 176.094 -0.412 0.000 1.114 385 V CA 0.158 62.169 62.300 -0.482 0.000 1.028 385 V CB -2.007 29.286 31.823 -0.883 0.000 1.170 385 V HN -0.170 7.848 8.190 -0.286 0.000 0.494 386 G N 9.002 117.774 108.800 -0.046 0.000 3.581 386 G HA2 -0.651 3.435 3.960 0.211 0.000 0.336 386 G HA3 -0.651 3.576 3.960 0.446 0.000 0.336 386 G C -0.490 174.612 174.900 0.337 0.000 1.259 386 G CA 2.017 47.259 45.100 0.237 0.000 1.001 386 G HN 0.712 8.978 8.290 -0.040 0.000 0.662 387 D N 3.460 124.045 120.400 0.309 0.000 2.454 387 D HA 0.198 5.126 4.640 0.479 0.000 0.214 387 D C 0.029 176.312 176.300 -0.030 0.000 1.088 387 D CA -0.704 53.452 54.000 0.260 0.000 0.855 387 D CB 1.209 42.134 40.800 0.210 0.000 1.025 387 D HN -0.420 8.208 8.370 0.430 0.000 0.502 388 L N 0.695 121.833 121.223 -0.140 0.000 2.490 388 L HA -0.143 3.980 4.340 -0.361 0.000 0.274 388 L C -2.166 174.414 176.870 -0.482 0.000 1.201 388 L CA 1.447 56.047 54.840 -0.401 0.000 0.869 388 L CB 0.777 42.447 42.059 -0.648 0.000 1.123 388 L HN -0.282 7.892 8.230 0.028 0.073 0.484 389 N N -0.971 117.682 118.700 -0.079 0.000 2.331 389 N HA 0.768 5.618 4.740 -0.286 -0.282 0.280 389 N C -1.645 174.109 175.510 0.406 0.000 1.155 389 N CA -1.011 51.942 53.050 -0.161 0.000 0.822 389 N CB 3.566 41.704 38.487 -0.582 0.000 1.619 389 N HN -0.123 8.563 8.380 0.510 0.000 0.476 390 H N -0.242 118.938 119.070 0.184 0.000 3.159 390 H HA 0.106 4.746 4.556 0.139 0.000 0.313 390 H C -2.400 173.046 175.328 0.196 0.000 1.071 390 H CA 0.607 56.773 56.048 0.197 0.000 1.451 390 H CB 3.461 33.379 29.762 0.261 0.000 2.075 390 H HN -0.137 8.273 8.280 0.218 0.000 0.443 391 Q N 5.616 125.489 119.800 0.123 0.000 2.340 391 Q HA -0.083 4.399 4.340 0.237 0.000 0.249 391 Q C -1.845 174.376 176.000 0.368 0.000 0.957 391 Q CA 0.628 56.558 55.803 0.211 0.000 0.882 391 Q CB 1.530 30.343 28.738 0.125 0.000 1.235 391 Q HN 0.280 8.484 8.270 -0.111 0.000 0.439 392 W N 6.362 127.756 121.300 0.156 0.000 3.042 392 W HA 0.125 4.894 4.660 0.182 0.000 0.337 392 W C -3.336 173.291 176.519 0.180 0.000 1.086 392 W CA -1.157 56.286 57.345 0.164 0.000 1.236 392 W CB 3.406 32.945 29.460 0.131 0.000 1.381 392 W HN 0.572 8.864 8.180 0.368 0.108 0.472 393 F N 8.650 128.149 119.950 -0.752 0.000 2.413 393 F HA 0.222 4.685 4.527 -0.336 -0.137 0.359 393 F C -1.392 173.779 175.800 -1.047 0.000 1.122 393 F CA -0.888 56.709 58.000 -0.671 0.000 1.160 393 F CB 0.571 39.297 39.000 -0.456 0.000 1.146 393 F HN 0.262 8.260 8.300 -0.503 0.000 0.514 394 Q N 8.287 127.512 119.800 -0.958 0.000 2.290 394 Q HA 0.428 4.553 4.340 -0.358 0.000 0.259 394 Q C -1.540 174.058 176.000 -0.669 0.000 0.941 394 Q CA -1.897 53.615 55.803 -0.485 0.000 0.912 394 Q CB 0.917 29.711 28.738 0.093 0.000 1.244 394 Q HN 0.557 8.375 8.270 -0.754 0.000 0.441 395 K N 0.000 120.163 120.400 -0.395 0.000 2.780 395 K HA 0.000 4.024 4.320 -0.493 0.000 0.191 395 K CA 0.000 56.112 56.287 -0.291 0.000 0.838 395 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 395 K HN 0.000 8.144 8.250 -0.177 0.000 0.543