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 3d0f_1_B DATA FIRST_RESID 316 DATA SEQUENCE NAYRGPEAFL KLPKDLKDRE ALQDIXQDIG NSDDILAAVV LSATPGAVEA DATA SEQUENCE FRKNGETIRI TGDGLKAAHR FLSNDPKIGE KRIRPGALIR VKKTEKGSWQ DATA SEQUENCE IVQLP 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 316 N HA 0.000 4.740 4.740 0.000 0.000 0.220 316 N C 0.000 175.542 175.510 0.053 0.000 1.280 316 N CA 0.000 53.070 53.050 0.033 0.000 0.885 316 N CB 0.000 38.505 38.487 0.030 0.000 1.341 317 A N 0.720 123.569 122.820 0.048 0.000 2.531 317 A HA 0.205 4.534 4.320 0.015 0.000 0.236 317 A C -0.342 177.303 177.584 0.102 0.000 1.062 317 A CA 0.105 52.185 52.037 0.071 0.000 0.760 317 A CB -0.199 18.830 19.000 0.048 0.000 0.995 317 A HN 0.396 8.546 8.150 0.000 0.000 0.501 318 Y N 1.541 121.842 120.300 0.002 0.000 2.526 318 Y HA 0.189 4.746 4.550 0.012 0.000 0.330 318 Y C 1.316 177.217 175.900 0.002 0.000 1.156 318 Y CA 0.392 58.492 58.100 -0.000 0.000 1.419 318 Y CB 0.512 38.973 38.460 0.000 0.000 1.250 318 Y HN 0.721 9.001 8.280 0.000 0.000 0.540 319 R N 3.639 123.796 120.500 -0.572 0.000 2.362 319 R HA 0.286 4.635 4.340 0.015 0.000 0.227 319 R C 0.545 176.514 176.300 -0.552 0.000 0.905 319 R CA 0.409 56.257 56.100 -0.419 0.000 1.067 319 R CB 0.074 30.222 30.300 -0.254 0.000 1.078 319 R HN 1.041 9.311 8.270 0.000 0.000 0.516 320 G N 1.818 109.924 108.800 -1.157 0.000 2.710 320 G HA2 -0.181 3.788 3.960 0.015 0.000 0.668 320 G HA3 -0.181 3.788 3.960 0.015 0.000 0.668 320 G C -2.636 172.032 174.900 -0.387 0.000 1.320 320 G CA -1.287 43.461 45.100 -0.586 0.000 0.860 320 G HN -0.003 8.287 8.290 0.000 0.000 0.538 321 P HA 0.242 4.662 4.420 0.000 0.000 0.268 321 P C 0.979 178.115 177.300 -0.272 0.000 1.205 321 P CA 0.273 63.234 63.100 -0.232 0.000 0.771 321 P CB 0.565 31.997 31.700 -0.446 0.000 0.858 322 E N 1.885 121.947 120.200 -0.230 0.000 2.371 322 E HA 0.222 4.580 4.350 0.015 0.000 0.194 322 E C 0.234 176.730 176.600 -0.173 0.000 1.012 322 E CA 0.050 56.350 56.400 -0.167 0.000 0.860 322 E CB 0.194 29.826 29.700 -0.113 0.000 0.811 322 E HN 0.425 8.785 8.360 0.000 0.000 0.502 323 A N 0.213 122.844 122.820 -0.314 0.000 2.586 323 A HA 0.570 4.899 4.320 0.015 0.000 0.291 323 A C -1.941 175.325 177.584 -0.530 0.000 1.062 323 A CA -0.872 51.020 52.037 -0.241 0.000 0.666 323 A CB 0.746 19.686 19.000 -0.099 0.000 1.281 323 A HN 0.128 8.278 8.150 0.000 0.000 0.421 324 F N 0.468 120.419 119.950 0.002 0.000 2.507 324 F HA 0.678 5.206 4.527 0.001 0.000 0.325 324 F C 0.021 175.823 175.800 0.004 0.000 1.116 324 F CA -0.456 57.546 58.000 0.004 0.000 0.930 324 F CB 1.888 40.891 39.000 0.004 0.000 1.146 324 F HN 0.453 8.753 8.300 0.000 0.000 0.447 325 L N 2.350 123.656 121.223 0.139 0.000 2.334 325 L HA 0.506 4.854 4.340 0.015 0.000 0.270 325 L C -0.077 176.845 176.870 0.086 0.000 1.018 325 L CA -1.221 53.669 54.840 0.084 0.000 0.811 325 L CB 1.844 43.925 42.059 0.038 0.000 1.271 325 L HN 0.523 8.753 8.230 0.000 0.000 0.443 326 K N 2.072 122.507 120.400 0.058 0.000 2.339 326 K HA 0.436 4.765 4.320 0.015 0.000 0.286 326 K C -1.041 175.581 176.600 0.036 0.000 1.050 326 K CA -0.362 55.951 56.287 0.044 0.000 0.956 326 K CB 0.598 33.117 32.500 0.031 0.000 0.990 326 K HN 0.469 8.719 8.250 0.000 0.000 0.475 327 L N 5.958 127.201 121.223 0.035 0.000 2.360 327 L HA 0.469 4.817 4.340 0.015 0.000 0.271 327 L C -1.670 175.212 176.870 0.019 0.000 1.057 327 L CA -2.322 52.534 54.840 0.027 0.000 0.803 327 L CB 1.269 43.346 42.059 0.030 0.000 1.207 327 L HN 0.718 8.948 8.230 0.000 0.000 0.445 328 P HA 0.053 4.473 4.420 0.000 0.000 0.272 328 P C -0.090 177.216 177.300 0.011 0.000 1.230 328 P CA -0.450 62.657 63.100 0.011 0.000 0.788 328 P CB 1.044 32.750 31.700 0.009 0.000 0.949 329 K N 0.298 120.703 120.400 0.009 0.000 2.147 329 K HA -0.155 4.174 4.320 0.015 0.000 0.205 329 K C 0.468 177.073 176.600 0.007 0.000 1.049 329 K CA 1.187 57.479 56.287 0.008 0.000 0.936 329 K CB -0.124 32.379 32.500 0.006 0.000 0.722 329 K HN 0.446 8.696 8.250 0.000 0.000 0.446 330 D N 0.469 120.873 120.400 0.006 0.000 2.396 330 D HA 0.063 4.712 4.640 0.015 0.000 0.225 330 D C 0.435 176.739 176.300 0.006 0.000 1.121 330 D CA -0.140 53.863 54.000 0.005 0.000 0.853 330 D CB 0.873 41.675 40.800 0.004 0.000 1.043 330 D HN 0.107 8.477 8.370 0.000 0.000 0.500 331 L N 3.030 124.257 121.223 0.007 0.000 2.599 331 L HA 0.110 4.458 4.340 0.015 0.000 0.230 331 L C 1.688 178.561 176.870 0.005 0.000 1.141 331 L CA 0.380 55.224 54.840 0.007 0.000 0.877 331 L CB -0.001 42.064 42.059 0.010 0.000 1.009 331 L HN 0.221 8.451 8.230 0.000 0.000 0.447 332 K N -0.449 119.953 120.400 0.003 0.000 2.397 332 K HA 0.059 4.387 4.320 0.015 0.000 0.202 332 K C 0.018 176.618 176.600 0.001 0.000 1.022 332 K CA -0.119 56.169 56.287 0.001 0.000 1.141 332 K CB 0.281 32.781 32.500 0.001 0.000 0.857 332 K HN 0.001 8.251 8.250 0.000 0.000 0.514 333 D N 1.783 122.184 120.400 0.002 0.000 2.453 333 D HA 0.070 4.719 4.640 0.015 0.000 0.223 333 D C 0.806 177.107 176.300 0.000 0.000 1.183 333 D CA -0.070 53.931 54.000 0.001 0.000 0.933 333 D CB 0.490 41.291 40.800 0.002 0.000 1.038 333 D HN 0.035 8.405 8.370 0.000 0.000 0.513 334 R N 2.268 122.768 120.500 -0.001 0.000 2.096 334 R HA -0.089 4.259 4.340 0.015 0.000 0.235 334 R C 1.594 177.892 176.300 -0.002 0.000 1.127 334 R CA 0.796 56.895 56.100 -0.002 0.000 0.968 334 R CB 0.170 30.467 30.300 -0.005 0.000 0.861 334 R HN 0.495 8.765 8.270 0.000 0.000 0.440 335 E N 0.869 121.068 120.200 -0.002 0.000 2.072 335 E HA -0.145 4.214 4.350 0.015 0.000 0.191 335 E C 2.126 178.726 176.600 -0.000 0.000 0.985 335 E CA 1.161 57.560 56.400 -0.002 0.000 0.801 335 E CB -0.052 29.647 29.700 -0.002 0.000 0.750 335 E HN 0.364 8.724 8.360 0.000 0.000 0.452 336 A N 1.222 124.043 122.820 0.001 0.000 1.902 336 A HA -0.150 4.179 4.320 0.015 0.000 0.217 336 A C 2.235 179.821 177.584 0.003 0.000 1.181 336 A CA 1.011 53.050 52.037 0.003 0.000 0.623 336 A CB -0.623 18.379 19.000 0.004 0.000 0.818 336 A HN 0.127 8.277 8.150 0.000 0.000 0.443 337 L N -0.779 120.446 121.223 0.003 0.000 2.056 337 L HA -0.214 4.134 4.340 0.015 0.000 0.207 337 L C 2.888 179.759 176.870 0.001 0.000 1.078 337 L CA 1.133 55.975 54.840 0.003 0.000 0.749 337 L CB -0.544 41.516 42.059 0.002 0.000 0.901 337 L HN 0.380 8.610 8.230 0.000 0.000 0.433 338 Q N 0.036 119.835 119.800 -0.001 0.000 2.096 338 Q HA -0.232 4.117 4.340 0.015 0.000 0.204 338 Q C 1.850 177.849 176.000 -0.001 0.000 0.982 338 Q CA 1.626 57.428 55.803 -0.002 0.000 0.850 338 Q CB -0.399 28.336 28.738 -0.004 0.000 0.901 338 Q HN 0.519 8.789 8.270 0.000 0.000 0.422 339 D N 0.857 121.257 120.400 0.000 0.000 2.144 339 D HA -0.068 4.581 4.640 0.015 0.000 0.199 339 D C 1.470 177.772 176.300 0.003 0.000 0.984 339 D CA 0.541 54.541 54.000 0.001 0.000 0.834 339 D CB -0.301 40.500 40.800 0.002 0.000 0.955 339 D HN 0.411 8.781 8.370 0.000 0.000 0.465 343 D N 1.047 121.446 120.400 -0.002 0.000 2.402 343 D HA 0.402 5.051 4.640 0.015 0.000 0.216 343 D C -0.210 176.088 176.300 -0.004 0.000 1.128 343 D CA 0.177 54.175 54.000 -0.003 0.000 0.833 343 D CB 1.113 41.912 40.800 -0.002 0.000 0.971 343 D HN 0.323 8.693 8.370 0.000 0.000 0.503 344 I N -0.612 119.955 120.570 -0.005 0.000 2.509 344 I HA 0.350 4.529 4.170 0.015 0.000 0.293 344 I C 1.061 177.174 176.117 -0.007 0.000 1.020 344 I CA -0.771 60.525 61.300 -0.008 0.000 1.088 344 I CB 2.302 40.295 38.000 -0.011 0.000 1.267 344 I HN -0.005 8.205 8.210 0.000 0.000 0.430 345 G N 3.862 112.659 108.800 -0.006 0.000 2.225 345 G HA2 -0.283 3.685 3.960 0.015 0.000 0.267 345 G HA3 -0.283 3.685 3.960 0.015 0.000 0.267 345 G C 0.702 175.600 174.900 -0.003 0.000 1.024 345 G CA 0.205 45.303 45.100 -0.005 0.000 0.784 345 G HN 0.717 9.007 8.290 0.000 0.000 0.507 346 N N 0.177 118.876 118.700 -0.002 0.000 2.459 346 N HA -0.035 4.714 4.740 0.015 0.000 0.181 346 N C 2.217 177.727 175.510 0.000 0.000 1.046 346 N CA 1.479 54.528 53.050 -0.002 0.000 0.904 346 N CB 0.037 38.523 38.487 -0.002 0.000 0.964 346 N HN 0.808 9.188 8.380 0.000 0.000 0.444 347 S N -1.036 114.666 115.700 0.002 0.000 2.602 347 S HA 0.175 4.653 4.470 0.015 0.000 0.240 347 S C 0.717 175.323 174.600 0.010 0.000 0.992 347 S CA -0.512 57.692 58.200 0.007 0.000 0.971 347 S CB 0.475 63.679 63.200 0.007 0.000 0.855 347 S HN -0.145 8.165 8.310 0.000 0.000 0.481 348 D N 3.374 123.778 120.400 0.007 0.000 2.228 348 D HA -0.122 4.527 4.640 0.015 0.000 0.203 348 D C 1.207 177.516 176.300 0.015 0.000 0.988 348 D CA 1.584 55.589 54.000 0.009 0.000 0.864 348 D CB -0.172 40.629 40.800 0.003 0.000 0.928 348 D HN 0.793 9.163 8.370 0.000 0.000 0.469 349 D N -0.586 119.822 120.400 0.013 0.000 2.328 349 D HA -0.001 4.648 4.640 0.015 0.000 0.221 349 D C 0.417 176.744 176.300 0.045 0.000 1.072 349 D CA -0.116 53.894 54.000 0.017 0.000 0.850 349 D CB -0.123 40.673 40.800 -0.007 0.000 0.922 349 D HN 0.199 8.569 8.370 0.000 0.000 0.516 350 I N 0.868 121.467 120.570 0.048 0.000 2.378 350 I HA 0.319 4.498 4.170 0.015 0.000 0.291 350 I C -0.395 175.761 176.117 0.064 0.000 0.992 350 I CA -0.834 60.505 61.300 0.064 0.000 1.154 350 I CB 1.799 39.822 38.000 0.039 0.000 1.315 350 I HN -0.229 7.981 8.210 0.000 0.000 0.448 351 L N 5.113 126.388 121.223 0.086 0.000 2.341 351 L HA 0.720 5.069 4.340 0.015 0.000 0.267 351 L C 0.259 177.137 176.870 0.014 0.000 1.009 351 L CA -0.860 54.012 54.840 0.054 0.000 0.819 351 L CB 1.938 44.043 42.059 0.077 0.000 1.323 351 L HN 0.612 8.842 8.230 0.000 0.000 0.425 352 A N 1.706 124.522 122.820 -0.007 0.000 2.407 352 A HA 0.775 5.104 4.320 0.015 0.000 0.248 352 A C -0.158 177.396 177.584 -0.050 0.000 1.082 352 A CA 0.098 52.123 52.037 -0.019 0.000 0.785 352 A CB 0.547 19.541 19.000 -0.008 0.000 1.020 352 A HN 0.840 8.990 8.150 0.000 0.000 0.489 353 A N 1.190 123.982 122.820 -0.046 0.000 2.547 353 A HA 0.592 4.921 4.320 0.015 0.000 0.297 353 A C -0.925 176.654 177.584 -0.007 0.000 1.056 353 A CA -0.328 51.676 52.037 -0.055 0.000 0.688 353 A CB 1.196 20.111 19.000 -0.142 0.000 1.282 353 A HN 1.904 10.054 8.150 0.000 0.000 0.400 354 V N 2.957 122.900 119.914 0.047 0.000 2.439 354 V HA 0.498 4.627 4.120 0.015 0.000 0.282 354 V C -0.120 175.993 176.094 0.032 0.000 1.039 354 V CA -0.327 61.999 62.300 0.042 0.000 0.913 354 V CB 1.388 33.243 31.823 0.054 0.000 0.983 354 V HN 0.789 8.979 8.190 0.000 0.000 0.460 355 V N 8.474 128.393 119.914 0.008 0.000 2.521 355 V HA 0.090 4.219 4.120 0.015 0.000 0.286 355 V C 1.100 177.194 176.094 0.001 0.000 1.034 355 V CA 0.401 62.703 62.300 0.002 0.000 1.045 355 V CB 1.017 32.841 31.823 0.001 0.000 0.974 355 V HN 0.864 9.054 8.190 0.000 0.000 0.480 356 L N 3.759 124.983 121.223 0.002 0.000 2.253 356 L HA 0.195 4.544 4.340 0.015 0.000 0.205 356 L C 0.905 177.771 176.870 -0.007 0.000 1.078 356 L CA 0.623 55.458 54.840 -0.009 0.000 0.805 356 L CB 0.098 42.155 42.059 -0.005 0.000 0.963 356 L HN 0.801 9.031 8.230 0.000 0.000 0.459 357 S N -0.823 114.877 115.700 -0.000 0.000 2.556 357 S HA 0.832 5.311 4.470 0.015 0.000 0.271 357 S C -0.923 173.683 174.600 0.010 0.000 1.135 357 S CA -0.456 57.746 58.200 0.003 0.000 0.858 357 S CB 2.772 65.974 63.200 0.004 0.000 1.114 357 S HN 0.106 8.416 8.310 0.000 0.000 0.468 358 A N 1.329 124.157 122.820 0.014 0.000 2.488 358 A HA 0.894 5.223 4.320 0.015 0.000 0.295 358 A C -0.259 177.340 177.584 0.025 0.000 1.045 358 A CA -0.324 51.726 52.037 0.023 0.000 0.703 358 A CB 1.295 20.312 19.000 0.028 0.000 1.271 358 A HN 1.822 9.972 8.150 0.000 0.000 0.400 359 T N -0.631 113.941 114.554 0.029 0.000 2.865 359 T HA 0.726 5.085 4.350 0.015 0.000 0.294 359 T C -2.479 172.245 174.700 0.040 0.000 1.119 359 T CA -1.675 60.443 62.100 0.030 0.000 1.007 359 T CB 1.488 70.370 68.868 0.024 0.000 1.225 359 T HN 0.115 8.355 8.240 0.000 0.000 0.515 360 P HA 0.072 4.492 4.420 0.000 0.000 0.218 360 P C 1.424 178.753 177.300 0.048 0.000 1.146 360 P CA 1.207 64.338 63.100 0.052 0.000 0.813 360 P CB -0.229 31.497 31.700 0.044 0.000 0.778 361 G N -2.102 106.720 108.800 0.037 0.000 2.887 361 G HA2 0.419 4.388 3.960 0.015 0.000 0.211 361 G HA3 0.419 4.388 3.960 0.015 0.000 0.211 361 G C 0.180 175.102 174.900 0.036 0.000 1.152 361 G CA 0.578 45.698 45.100 0.033 0.000 0.769 361 G HN 0.460 8.750 8.290 0.000 0.000 0.541 362 A N -0.465 122.376 122.820 0.036 0.000 2.532 362 A HA 0.605 4.934 4.320 0.015 0.000 0.296 362 A C -1.697 175.906 177.584 0.031 0.000 1.058 362 A CA -0.316 51.741 52.037 0.034 0.000 0.729 362 A CB 1.628 20.645 19.000 0.028 0.000 1.285 362 A HN 0.307 8.457 8.150 0.000 0.000 0.396 363 V N 2.093 122.025 119.914 0.030 0.000 2.448 363 V HA 0.497 4.626 4.120 0.015 0.000 0.295 363 V C 0.019 176.113 176.094 0.001 0.000 1.025 363 V CA -0.416 61.895 62.300 0.018 0.000 0.859 363 V CB 1.676 33.512 31.823 0.021 0.000 0.988 363 V HN 0.938 9.128 8.190 0.000 0.000 0.431 364 E N 3.194 123.391 120.200 -0.004 0.000 2.166 364 E HA 0.770 5.129 4.350 0.015 0.000 0.275 364 E C -0.645 175.942 176.600 -0.021 0.000 0.941 364 E CA -0.386 56.005 56.400 -0.015 0.000 0.784 364 E CB 1.740 31.440 29.700 0.000 0.000 1.115 364 E HN 0.873 9.233 8.360 0.000 0.000 0.399 365 A N 3.821 126.610 122.820 -0.052 0.000 2.566 365 A HA 0.641 4.969 4.320 0.015 0.000 0.292 365 A C -1.903 175.675 177.584 -0.011 0.000 1.112 365 A CA -0.697 51.318 52.037 -0.037 0.000 0.707 365 A CB 1.079 20.024 19.000 -0.092 0.000 1.302 365 A HN 0.618 8.768 8.150 0.000 0.000 0.409 366 F N 1.103 120.973 119.950 -0.132 0.000 2.477 366 F HA 0.658 5.195 4.527 0.016 0.000 0.335 366 F C 0.329 176.055 175.800 -0.124 0.000 1.130 366 F CA -0.411 57.518 58.000 -0.120 0.000 0.948 366 F CB 1.404 40.357 39.000 -0.078 0.000 1.154 366 F HN 0.675 8.975 8.300 0.000 0.000 0.439 367 R N 4.022 124.157 120.500 -0.608 0.000 2.543 367 R HA 0.295 4.643 4.340 0.015 0.000 0.268 367 R C 1.176 177.182 176.300 -0.489 0.000 1.067 367 R CA -0.866 54.968 56.100 -0.444 0.000 1.142 367 R CB 0.859 30.921 30.300 -0.398 0.000 1.110 367 R HN 0.597 8.867 8.270 0.000 0.000 0.549 368 K N 1.419 121.691 120.400 -0.213 0.000 2.147 368 K HA -0.141 4.187 4.320 0.015 0.000 0.205 368 K C 1.241 177.752 176.600 -0.149 0.000 1.049 368 K CA 1.368 57.588 56.287 -0.111 0.000 0.936 368 K CB -0.216 32.258 32.500 -0.044 0.000 0.722 368 K HN 0.570 8.820 8.250 0.000 0.000 0.446 369 N N 0.106 118.691 118.700 -0.193 0.000 2.521 369 N HA -0.070 4.678 4.740 0.015 0.000 0.188 369 N C 1.006 176.390 175.510 -0.210 0.000 1.146 369 N CA 1.223 54.183 53.050 -0.150 0.000 0.893 369 N CB 0.039 38.468 38.487 -0.097 0.000 0.975 369 N HN 0.240 8.620 8.380 0.000 0.000 0.451 370 G N -0.584 107.946 108.800 -0.450 0.000 2.176 370 G HA2 -0.264 3.705 3.960 0.015 0.000 0.253 370 G HA3 -0.264 3.705 3.960 0.015 0.000 0.253 370 G C -0.495 174.105 174.900 -0.500 0.000 0.979 370 G CA 0.122 44.922 45.100 -0.500 0.000 0.641 370 G HN 0.531 8.821 8.290 0.000 0.000 0.530 371 E N 0.903 120.817 120.200 -0.477 0.000 2.301 371 E HA 0.471 4.830 4.350 0.015 0.000 0.275 371 E C -0.162 176.232 176.600 -0.343 0.000 1.030 371 E CA -0.137 56.094 56.400 -0.283 0.000 0.852 371 E CB 0.950 30.552 29.700 -0.163 0.000 1.060 371 E HN 0.130 8.490 8.360 0.000 0.000 0.401 372 T N 3.433 117.908 114.554 -0.130 0.000 2.806 372 T HA 0.429 4.788 4.350 0.015 0.000 0.290 372 T C 0.271 174.890 174.700 -0.134 0.000 0.966 372 T CA -0.485 61.575 62.100 -0.066 0.000 1.060 372 T CB 0.167 69.071 68.868 0.060 0.000 0.927 372 T HN 0.371 8.611 8.240 0.000 0.000 0.485 373 I N 0.332 120.765 120.570 -0.228 0.000 2.740 373 I HA 0.788 4.967 4.170 0.015 0.000 0.303 373 I C -0.487 175.517 176.117 -0.188 0.000 1.044 373 I CA -1.422 59.679 61.300 -0.331 0.000 1.064 373 I CB 2.227 39.668 38.000 -0.932 0.000 1.249 373 I HN 0.419 8.629 8.210 0.000 0.000 0.433 374 R N 4.731 125.182 120.500 -0.080 0.000 2.534 374 R HA 0.741 5.090 4.340 0.015 0.000 0.301 374 R C -1.818 174.522 176.300 0.066 0.000 0.961 374 R CA -0.615 55.486 56.100 0.001 0.000 0.871 374 R CB 1.757 32.079 30.300 0.037 0.000 1.170 374 R HN 0.804 9.074 8.270 0.000 0.000 0.446 375 I N 3.862 124.465 120.570 0.055 0.000 2.406 375 I HA 0.387 4.565 4.170 0.015 0.000 0.290 375 I C -0.170 175.994 176.117 0.079 0.000 0.999 375 I CA -0.467 60.895 61.300 0.102 0.000 1.124 375 I CB 2.201 40.254 38.000 0.088 0.000 1.289 375 I HN 0.746 8.956 8.210 0.000 0.000 0.441 376 T N 1.247 115.852 114.554 0.085 0.000 2.812 376 T HA 0.803 5.162 4.350 0.015 0.000 0.294 376 T C 0.467 175.201 174.700 0.057 0.000 1.159 376 T CA -0.179 61.958 62.100 0.062 0.000 1.008 376 T CB 1.468 70.367 68.868 0.052 0.000 1.289 376 T HN 1.057 9.297 8.240 0.000 0.000 0.514 377 G N 1.455 110.281 108.800 0.042 0.000 2.651 377 G HA2 -0.344 3.624 3.960 0.015 0.000 0.315 377 G HA3 -0.344 3.624 3.960 0.015 0.000 0.315 377 G C 0.545 175.466 174.900 0.034 0.000 1.258 377 G CA 0.964 46.083 45.100 0.031 0.000 1.002 377 G HN 0.849 9.139 8.290 0.000 0.000 0.551 378 D N 1.214 121.632 120.400 0.029 0.000 2.218 378 D HA 0.014 4.662 4.640 0.015 0.000 0.204 378 D C 2.484 178.813 176.300 0.048 0.000 0.976 378 D CA 1.758 55.776 54.000 0.030 0.000 0.853 378 D CB -0.978 39.834 40.800 0.020 0.000 0.939 378 D HN 0.677 9.047 8.370 0.000 0.000 0.481 379 G N 0.071 108.908 108.800 0.061 0.000 2.498 379 G HA2 -0.146 3.823 3.960 0.015 0.000 0.219 379 G HA3 -0.146 3.823 3.960 0.015 0.000 0.219 379 G C 1.480 176.433 174.900 0.088 0.000 1.119 379 G CA 0.178 45.328 45.100 0.083 0.000 0.766 379 G HN 0.296 8.586 8.290 0.000 0.000 0.552 380 L N -0.617 120.656 121.223 0.084 0.000 2.616 380 L HA 0.252 4.601 4.340 0.015 0.000 0.229 380 L C 2.410 179.362 176.870 0.135 0.000 1.110 380 L CA 0.142 55.042 54.840 0.101 0.000 0.884 380 L CB 0.103 42.218 42.059 0.092 0.000 1.115 380 L HN 0.160 8.390 8.230 0.000 0.000 0.481 381 K N 1.607 122.076 120.400 0.115 0.000 2.032 381 K HA -0.199 4.129 4.320 0.015 0.000 0.209 381 K C 2.158 178.917 176.600 0.266 0.000 1.048 381 K CA 1.741 58.119 56.287 0.152 0.000 0.927 381 K CB -0.116 32.428 32.500 0.074 0.000 0.712 381 K HN 0.220 8.470 8.250 0.000 0.000 0.441 382 A N 0.521 123.438 122.820 0.162 0.000 1.940 382 A HA -0.099 4.230 4.320 0.015 0.000 0.219 382 A C 2.179 179.842 177.584 0.131 0.000 1.176 382 A CA 1.998 54.115 52.037 0.134 0.000 0.631 382 A CB -0.758 18.286 19.000 0.073 0.000 0.814 382 A HN 0.501 8.651 8.150 0.000 0.000 0.446 383 A N -0.487 122.414 122.820 0.135 0.000 2.308 383 A HA 0.149 4.477 4.320 0.015 0.000 0.217 383 A C 1.632 179.339 177.584 0.205 0.000 1.216 383 A CA 0.649 52.768 52.037 0.135 0.000 0.864 383 A CB -0.853 18.192 19.000 0.075 0.000 0.902 383 A HN 0.851 9.001 8.150 0.000 0.000 0.499 384 H N 0.126 119.285 119.070 0.148 0.000 2.422 384 H HA -0.060 4.504 4.556 0.014 0.000 0.298 384 H C 1.410 176.795 175.328 0.094 0.000 1.098 384 H CA 1.437 57.548 56.048 0.106 0.000 1.315 384 H CB -0.267 29.533 29.762 0.064 0.000 1.382 384 H HN 0.492 8.772 8.280 0.000 0.000 0.523 385 R N -0.302 119.951 120.500 -0.411 0.000 2.316 385 R HA 0.001 4.350 4.340 0.015 0.000 0.202 385 R C 0.759 176.797 176.300 -0.436 0.000 1.029 385 R CA 0.762 56.620 56.100 -0.403 0.000 1.018 385 R CB -0.027 29.966 30.300 -0.510 0.000 0.888 385 R HN 0.299 8.569 8.270 0.000 0.000 0.471 386 F N -0.910 118.990 119.950 -0.083 0.000 2.678 386 F HA 0.198 4.734 4.527 0.015 0.000 0.305 386 F C 1.378 177.173 175.800 -0.009 0.000 1.090 386 F CA 0.134 58.111 58.000 -0.037 0.000 1.272 386 F CB 0.446 39.426 39.000 -0.033 0.000 1.060 386 F HN -0.122 8.178 8.300 0.000 0.000 0.576 387 L N -0.882 120.417 121.223 0.127 0.000 2.731 387 L HA 0.182 4.531 4.340 0.015 0.000 0.240 387 L C 1.192 178.097 176.870 0.059 0.000 1.120 387 L CA -0.126 54.772 54.840 0.098 0.000 0.913 387 L CB -0.004 42.122 42.059 0.112 0.000 1.213 387 L HN 0.017 8.247 8.230 0.000 0.000 0.515 388 S N -0.949 114.771 115.700 0.033 0.000 2.584 388 S HA 0.048 4.527 4.470 0.015 0.000 0.270 388 S C 0.305 174.910 174.600 0.008 0.000 1.346 388 S CA -0.449 57.763 58.200 0.021 0.000 1.018 388 S CB 0.289 63.492 63.200 0.005 0.000 0.899 388 S HN 0.258 8.568 8.310 0.000 0.000 0.542 389 N N 1.720 120.425 118.700 0.009 0.000 3.050 389 N HA 0.188 4.937 4.740 0.015 0.000 0.289 389 N C -1.246 174.261 175.510 -0.006 0.000 1.209 389 N CA -0.025 53.028 53.050 0.004 0.000 1.154 389 N CB 0.050 38.541 38.487 0.007 0.000 1.444 389 N HN 0.547 8.927 8.380 0.000 0.000 0.529 390 D N 0.684 121.075 120.400 -0.015 0.000 2.358 390 D HA 0.214 4.862 4.640 0.015 0.000 0.253 390 D C -2.118 174.166 176.300 -0.027 0.000 1.288 390 D CA -2.288 51.696 54.000 -0.026 0.000 0.950 390 D CB 1.571 42.345 40.800 -0.044 0.000 1.197 390 D HN 0.062 8.432 8.370 0.000 0.000 0.550 391 P HA -0.069 4.351 4.420 0.000 0.000 0.225 391 P C 0.795 178.084 177.300 -0.019 0.000 1.148 391 P CA 0.647 63.739 63.100 -0.013 0.000 0.779 391 P CB 0.395 32.090 31.700 -0.008 0.000 0.780 392 K N -0.922 119.461 120.400 -0.028 0.000 2.487 392 K HA 0.153 4.482 4.320 0.015 0.000 0.192 392 K C 1.714 178.284 176.600 -0.049 0.000 1.027 392 K CA 0.002 56.270 56.287 -0.032 0.000 1.054 392 K CB -0.899 31.582 32.500 -0.031 0.000 0.824 392 K HN 0.267 8.517 8.250 0.000 0.000 0.510 393 I N 0.357 120.887 120.570 -0.067 0.000 2.194 393 I HA -0.276 3.903 4.170 0.015 0.000 0.246 393 I C 1.300 177.388 176.117 -0.049 0.000 1.093 393 I CA 1.381 62.617 61.300 -0.108 0.000 1.355 393 I CB -0.252 37.668 38.000 -0.134 0.000 1.046 393 I HN 0.382 8.592 8.210 0.000 0.000 0.413 394 G N 0.056 108.848 108.800 -0.014 0.000 2.428 394 G HA2 -0.177 3.792 3.960 0.015 0.000 0.202 394 G HA3 -0.177 3.792 3.960 0.015 0.000 0.202 394 G C 0.237 175.156 174.900 0.032 0.000 1.247 394 G CA -0.169 44.937 45.100 0.009 0.000 1.020 394 G HN 0.122 8.412 8.290 0.000 0.000 0.529 395 E N 0.465 120.687 120.200 0.038 0.000 2.516 395 E HA -0.016 4.342 4.350 0.015 0.000 0.199 395 E C 2.013 178.654 176.600 0.067 0.000 1.069 395 E CA 0.869 57.294 56.400 0.042 0.000 0.876 395 E CB -0.023 29.695 29.700 0.030 0.000 0.843 395 E HN 0.571 8.931 8.360 0.000 0.000 0.530 396 K N 0.620 121.088 120.400 0.113 0.000 2.444 396 K HA 0.061 4.390 4.320 0.015 0.000 0.193 396 K C 1.010 177.768 176.600 0.264 0.000 1.024 396 K CA -0.230 56.170 56.287 0.189 0.000 1.077 396 K CB 0.331 33.031 32.500 0.333 0.000 0.833 396 K HN -0.094 8.156 8.250 0.000 0.000 0.517 397 R N 1.956 122.564 120.500 0.180 0.000 2.570 397 R HA 0.069 4.418 4.340 0.015 0.000 0.277 397 R C -0.367 176.011 176.300 0.130 0.000 1.039 397 R CA -0.027 56.173 56.100 0.168 0.000 1.065 397 R CB 0.271 30.616 30.300 0.075 0.000 0.964 397 R HN 0.006 8.276 8.270 0.000 0.000 0.428 398 I N 5.852 126.507 120.570 0.142 0.000 2.598 398 I HA 0.081 4.259 4.170 0.015 0.000 0.284 398 I C 0.580 176.731 176.117 0.057 0.000 1.140 398 I CA 0.604 61.952 61.300 0.080 0.000 1.420 398 I CB 0.278 38.325 38.000 0.079 0.000 1.387 398 I HN 0.713 8.923 8.210 0.000 0.000 0.553 399 R N 5.384 125.905 120.500 0.036 0.000 2.733 399 R HA 0.569 4.918 4.340 0.015 0.000 0.272 399 R C -3.116 173.192 176.300 0.013 0.000 1.029 399 R CA -2.068 54.047 56.100 0.024 0.000 0.888 399 R CB 0.390 30.704 30.300 0.023 0.000 1.251 399 R HN 0.073 8.343 8.270 0.000 0.000 0.464 400 P HA 0.020 4.440 4.420 0.000 0.000 0.260 400 P C 0.497 177.794 177.300 -0.005 0.000 1.172 400 P CA 2.010 65.109 63.100 -0.002 0.000 0.760 400 P CB 0.540 32.236 31.700 -0.006 0.000 0.773 401 G N 2.291 111.086 108.800 -0.008 0.000 2.213 401 G HA2 -0.190 3.779 3.960 0.015 0.000 0.236 401 G HA3 -0.190 3.779 3.960 0.015 0.000 0.236 401 G C 0.457 175.355 174.900 -0.004 0.000 0.991 401 G CA -0.089 45.005 45.100 -0.010 0.000 0.629 401 G HN 0.841 9.131 8.290 0.000 0.000 0.517 402 A N 0.220 123.039 122.820 -0.000 0.000 2.567 402 A HA 0.506 4.835 4.320 0.015 0.000 0.240 402 A C 0.377 177.958 177.584 -0.006 0.000 1.053 402 A CA 0.770 52.806 52.037 -0.002 0.000 0.755 402 A CB 0.421 19.422 19.000 0.001 0.000 0.978 402 A HN 1.500 9.650 8.150 0.000 0.000 0.507 403 L N 5.075 126.292 121.223 -0.009 0.000 2.261 403 L HA 0.564 4.913 4.340 0.015 0.000 0.289 403 L C -0.006 176.851 176.870 -0.022 0.000 1.059 403 L CA -0.079 54.755 54.840 -0.010 0.000 0.816 403 L CB 0.086 42.140 42.059 -0.008 0.000 1.191 403 L HN 0.612 8.842 8.230 0.000 0.000 0.431 404 I N 1.860 122.416 120.570 -0.023 0.000 3.100 404 I HA 0.714 4.892 4.170 0.015 0.000 0.312 404 I C -0.486 175.617 176.117 -0.024 0.000 1.063 404 I CA -1.097 60.185 61.300 -0.031 0.000 1.031 404 I CB 1.545 39.527 38.000 -0.029 0.000 1.243 404 I HN 0.355 8.565 8.210 0.000 0.000 0.483 405 R N 2.268 122.757 120.500 -0.017 0.000 2.562 405 R HA 0.734 5.083 4.340 0.015 0.000 0.298 405 R C -0.989 175.329 176.300 0.030 0.000 0.961 405 R CA -0.736 55.366 56.100 0.003 0.000 0.881 405 R CB 2.120 32.421 30.300 0.002 0.000 1.159 405 R HN 0.739 9.009 8.270 0.000 0.000 0.450 406 V N -1.352 118.602 119.914 0.066 0.000 3.078 406 V HA 0.756 4.885 4.120 0.015 0.000 0.311 406 V C -0.672 175.589 176.094 0.278 0.000 1.138 406 V CA -1.015 61.380 62.300 0.158 0.000 1.007 406 V CB 2.685 34.569 31.823 0.101 0.000 1.045 406 V HN 0.728 8.918 8.190 0.000 0.000 0.432 407 K N 1.693 122.298 120.400 0.342 0.000 2.498 407 K HA 0.524 4.853 4.320 0.015 0.000 0.254 407 K C -1.263 175.357 176.600 0.033 0.000 0.933 407 K CA -0.747 55.661 56.287 0.203 0.000 0.806 407 K CB 2.566 35.112 32.500 0.078 0.000 1.301 407 K HN 0.930 9.180 8.250 0.000 0.000 0.432 408 K N 2.514 122.668 120.400 -0.410 0.000 2.201 408 K HA 0.168 4.497 4.320 0.015 0.000 0.278 408 K C -0.272 176.108 176.600 -0.367 0.000 1.027 408 K CA -0.400 55.408 56.287 -0.798 0.000 0.909 408 K CB 1.006 32.733 32.500 -1.287 0.000 1.062 408 K HN 0.791 9.041 8.250 0.000 0.000 0.465 409 T N 0.369 114.760 114.554 -0.271 0.000 2.788 409 T HA 0.001 4.360 4.350 0.015 0.000 0.287 409 T C 1.459 176.066 174.700 -0.155 0.000 1.007 409 T CA -0.401 61.606 62.100 -0.154 0.000 1.005 409 T CB 1.010 69.820 68.868 -0.097 0.000 1.012 409 T HN 0.733 8.973 8.240 0.000 0.000 0.530 410 E N 1.032 121.170 120.200 -0.103 0.000 2.147 410 E HA -0.250 4.109 4.350 0.015 0.000 0.199 410 E C 1.411 177.959 176.600 -0.087 0.000 1.005 410 E CA 1.549 57.897 56.400 -0.086 0.000 0.810 410 E CB -0.479 29.186 29.700 -0.058 0.000 0.736 410 E HN 0.672 9.032 8.360 0.000 0.000 0.460 411 K N -0.229 120.120 120.400 -0.084 0.000 2.525 411 K HA 0.154 4.482 4.320 0.015 0.000 0.192 411 K C 1.120 177.662 176.600 -0.097 0.000 1.029 411 K CA 0.822 57.064 56.287 -0.074 0.000 1.029 411 K CB 0.100 32.568 32.500 -0.054 0.000 0.814 411 K HN 0.434 8.684 8.250 0.000 0.000 0.503 412 G N -0.754 107.955 108.800 -0.151 0.000 2.176 412 G HA2 -0.225 3.744 3.960 0.015 0.000 0.232 412 G HA3 -0.225 3.744 3.960 0.015 0.000 0.232 412 G C 0.015 174.760 174.900 -0.259 0.000 0.986 412 G CA 0.132 45.111 45.100 -0.203 0.000 0.643 412 G HN 0.228 8.518 8.290 0.000 0.000 0.522 413 S N -0.225 115.348 115.700 -0.211 0.000 2.525 413 S HA 0.613 5.092 4.470 0.015 0.000 0.290 413 S C -0.091 174.389 174.600 -0.199 0.000 1.152 413 S CA -0.577 57.539 58.200 -0.140 0.000 1.072 413 S CB 0.791 63.972 63.200 -0.032 0.000 1.027 413 S HN 0.336 8.646 8.310 0.000 0.000 0.500 414 W N 2.662 123.961 121.300 -0.001 0.000 2.202 414 W HA 0.387 5.056 4.660 0.015 0.000 0.332 414 W C 0.674 177.195 176.519 0.003 0.000 1.263 414 W CA -0.322 57.022 57.345 -0.002 0.000 1.223 414 W CB 0.402 29.860 29.460 -0.002 0.000 1.128 414 W HN 0.529 8.709 8.180 0.000 0.000 0.573 415 Q N 1.763 121.735 119.800 0.287 0.000 2.389 415 Q HA 0.624 4.972 4.340 0.015 0.000 0.277 415 Q C -1.124 174.972 176.000 0.161 0.000 1.082 415 Q CA -1.055 54.850 55.803 0.169 0.000 0.810 415 Q CB 1.869 30.663 28.738 0.094 0.000 1.374 415 Q HN 0.472 8.742 8.270 0.000 0.000 0.422 416 I N 2.830 123.464 120.570 0.107 0.000 2.352 416 I HA 0.327 4.506 4.170 0.015 0.000 0.290 416 I C 0.257 176.403 176.117 0.048 0.000 1.036 416 I CA -0.630 60.711 61.300 0.068 0.000 1.336 416 I CB 0.879 38.905 38.000 0.044 0.000 1.407 416 I HN 0.604 8.814 8.210 0.000 0.000 0.497 417 V N 3.438 123.374 119.914 0.037 0.000 3.139 417 V HA 0.638 4.767 4.120 0.015 0.000 0.310 417 V C -0.875 175.217 176.094 -0.004 0.000 1.260 417 V CA -0.758 61.555 62.300 0.022 0.000 1.064 417 V CB 1.956 33.801 31.823 0.036 0.000 1.160 417 V HN 0.714 8.904 8.190 0.000 0.000 0.470 418 Q N 0.278 120.073 119.800 -0.008 0.000 2.397 418 Q HA 0.649 4.998 4.340 0.015 0.000 0.275 418 Q C -1.458 174.537 176.000 -0.009 0.000 1.090 418 Q CA -0.793 54.998 55.803 -0.021 0.000 0.809 418 Q CB 2.889 31.605 28.738 -0.037 0.000 1.362 418 Q HN 0.676 8.946 8.270 0.000 0.000 0.431 419 L N 2.906 124.123 121.223 -0.010 0.000 2.439 419 L HA 0.325 4.674 4.340 0.015 0.000 0.269 419 L C -1.473 175.393 176.870 -0.007 0.000 1.179 419 L CA -1.304 53.533 54.840 -0.005 0.000 0.828 419 L CB -0.089 41.967 42.059 -0.005 0.000 1.106 419 L HN 0.509 8.739 8.230 0.000 0.000 0.467 420 P HA 0.000 4.420 4.420 0.000 0.000 0.216 420 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 420 P CB 0.000 31.699 31.700 -0.001 0.000 0.726