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 1r8u_1_B DATA FIRST_RESID 340 DATA SEQUENCE ATGPTADPEK RKLIQQQLVL LLHAHKCQRR EQANGEVRAC SLPHCRTMKN DATA SEQUENCE VLNHMTHCQA GKACQVAHCA SSRQIISHWK NCTRHDCPVC LPLKNASDKR 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 340 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 340 A C 0.000 177.581 177.584 -0.005 0.000 1.274 340 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 340 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 341 T N -1.044 113.507 114.554 -0.005 0.000 2.962 341 T HA -0.023 4.324 4.350 -0.006 0.000 0.270 341 T C 0.544 175.240 174.700 -0.006 0.000 1.088 341 T CA 0.788 62.885 62.100 -0.006 0.000 1.127 341 T CB 0.436 69.300 68.868 -0.007 0.000 0.883 341 T HN -0.269 7.968 8.240 -0.006 0.000 0.493 342 G N 0.275 109.071 108.800 -0.007 0.000 2.441 342 G HA2 0.012 3.968 3.960 -0.007 0.000 0.294 342 G HA3 0.012 3.967 3.960 -0.008 0.000 0.294 342 G C -3.092 171.803 174.900 -0.007 0.000 1.393 342 G CA -0.618 44.477 45.100 -0.007 0.000 0.796 342 G HN -0.605 7.646 8.290 -0.006 0.035 0.494 343 P HA 0.216 4.632 4.420 -0.006 0.000 0.273 343 P C 0.890 178.185 177.300 -0.008 0.000 1.250 343 P CA -0.795 62.300 63.100 -0.007 0.000 0.793 343 P CB 0.649 32.344 31.700 -0.007 0.000 1.011 344 T N 1.017 115.567 114.554 -0.007 0.000 2.721 344 T HA -0.338 4.008 4.350 -0.006 0.000 0.268 344 T C 0.995 175.689 174.700 -0.009 0.000 1.038 344 T CA 3.236 65.332 62.100 -0.007 0.000 1.145 344 T CB -0.390 68.475 68.868 -0.005 0.000 0.858 344 T HN 0.085 8.321 8.240 -0.006 0.000 0.459 345 A N -0.915 121.898 122.820 -0.011 0.000 2.251 345 A HA 0.118 4.429 4.320 -0.016 0.000 0.209 345 A C -1.232 176.339 177.584 -0.022 0.000 1.187 345 A CA 0.125 52.152 52.037 -0.017 0.000 0.823 345 A CB 0.619 19.608 19.000 -0.018 0.000 0.846 345 A HN -0.266 7.851 8.150 -0.010 0.027 0.486 346 D N -2.151 118.238 120.400 -0.018 0.000 3.010 346 D HA 0.445 5.070 4.640 -0.025 0.000 0.347 346 D C -2.098 174.192 176.300 -0.016 0.000 1.340 346 D CA -2.850 51.139 54.000 -0.020 0.000 0.858 346 D CB 0.612 41.402 40.800 -0.018 0.000 1.111 346 D HN -0.383 7.812 8.370 -0.015 0.167 0.482 347 P HA 0.355 4.768 4.420 -0.012 0.000 0.328 347 P C 0.896 178.187 177.300 -0.014 0.000 1.288 347 P CA -1.207 61.886 63.100 -0.013 0.000 0.786 347 P CB 1.996 33.690 31.700 -0.011 0.000 1.388 348 E N -1.184 119.009 120.200 -0.012 0.000 2.209 348 E HA -0.460 3.881 4.350 -0.015 0.000 0.196 348 E C 1.600 178.193 176.600 -0.013 0.000 0.993 348 E CA 3.593 59.985 56.400 -0.013 0.000 0.819 348 E CB -0.703 28.990 29.700 -0.011 0.000 0.745 348 E HN 0.491 8.845 8.360 -0.011 0.000 0.477 349 K N -1.461 118.933 120.400 -0.011 0.000 2.147 349 K HA -0.268 4.049 4.320 -0.005 0.000 0.205 349 K C 2.331 178.922 176.600 -0.015 0.000 1.049 349 K CA 2.527 58.809 56.287 -0.009 0.000 0.936 349 K CB -0.727 31.770 32.500 -0.006 0.000 0.722 349 K HN 0.180 8.389 8.250 -0.011 0.035 0.446 350 R N -0.815 119.672 120.500 -0.022 0.000 2.090 350 R HA -0.244 4.075 4.340 -0.036 0.000 0.228 350 R C 1.681 177.963 176.300 -0.030 0.000 1.110 350 R CA 3.168 59.249 56.100 -0.032 0.000 0.973 350 R CB -0.023 30.255 30.300 -0.038 0.000 0.869 350 R HN -0.199 7.938 8.270 -0.020 0.121 0.440 351 K N 0.421 120.806 120.400 -0.025 0.000 2.103 351 K HA -0.258 4.243 4.320 -0.028 -0.198 0.207 351 K C 2.497 179.081 176.600 -0.027 0.000 1.048 351 K CA 3.150 59.422 56.287 -0.026 0.000 0.930 351 K CB -0.477 32.009 32.500 -0.023 0.000 0.716 351 K HN -0.789 7.367 8.250 -0.022 0.081 0.444 352 L N -2.021 119.188 121.223 -0.022 0.000 2.093 352 L HA -0.278 4.047 4.340 -0.026 0.000 0.208 352 L C 1.990 178.849 176.870 -0.020 0.000 1.085 352 L CA 2.842 57.670 54.840 -0.019 0.000 0.755 352 L CB -0.542 41.513 42.059 -0.008 0.000 0.904 352 L HN -0.160 7.975 8.230 -0.019 0.084 0.435 353 I N -2.202 118.356 120.570 -0.020 0.000 2.286 353 I HA -0.557 3.607 4.170 -0.010 0.000 0.248 353 I C 1.676 177.773 176.117 -0.033 0.000 1.115 353 I CA 3.766 65.054 61.300 -0.020 0.000 1.392 353 I CB -0.701 37.286 38.000 -0.023 0.000 1.065 353 I HN -0.195 7.911 8.210 -0.021 0.092 0.418 354 Q N -0.516 119.260 119.800 -0.039 0.000 2.124 354 Q HA -0.429 3.878 4.340 -0.055 0.000 0.202 354 Q C 2.636 178.605 176.000 -0.052 0.000 0.977 354 Q CA 3.301 59.075 55.803 -0.047 0.000 0.850 354 Q CB -0.468 28.245 28.738 -0.041 0.000 0.901 354 Q HN -0.193 8.055 8.270 -0.036 0.000 0.429 355 Q N -0.404 119.368 119.800 -0.046 0.000 2.046 355 Q HA -0.316 3.991 4.340 -0.054 0.000 0.200 355 Q C 2.116 178.086 176.000 -0.050 0.000 0.975 355 Q CA 3.216 58.989 55.803 -0.051 0.000 0.836 355 Q CB -0.185 28.522 28.738 -0.051 0.000 0.896 355 Q HN -0.626 7.538 8.270 -0.040 0.081 0.428 356 Q N 0.040 119.816 119.800 -0.041 0.000 2.084 356 Q HA -0.297 4.019 4.340 -0.041 0.000 0.202 356 Q C 2.348 178.327 176.000 -0.036 0.000 0.978 356 Q CA 2.947 58.729 55.803 -0.034 0.000 0.844 356 Q CB -0.010 28.719 28.738 -0.016 0.000 0.898 356 Q HN -0.010 8.239 8.270 -0.035 0.000 0.426 357 L N -0.072 121.120 121.223 -0.051 0.000 1.990 357 L HA -0.374 3.916 4.340 -0.084 0.000 0.213 357 L C 1.364 178.171 176.870 -0.105 0.000 1.072 357 L CA 3.601 58.386 54.840 -0.092 0.000 0.755 357 L CB -0.307 41.679 42.059 -0.123 0.000 0.889 357 L HN 0.224 8.318 8.230 -0.048 0.107 0.432 358 V N -1.579 118.284 119.914 -0.085 0.000 2.343 358 V HA -0.509 3.564 4.120 -0.079 0.000 0.247 358 V C 2.045 178.135 176.094 -0.007 0.000 1.051 358 V CA 4.900 67.164 62.300 -0.060 0.000 1.036 358 V CB -0.276 31.513 31.823 -0.057 0.000 0.654 358 V HN -0.824 7.318 8.190 -0.079 0.000 0.451 359 L N -1.579 119.638 121.223 -0.009 0.000 2.056 359 L HA -0.384 3.981 4.340 0.042 0.000 0.207 359 L C 2.496 179.407 176.870 0.068 0.000 1.078 359 L CA 3.046 57.901 54.840 0.026 0.000 0.749 359 L CB -0.574 41.480 42.059 -0.009 0.000 0.901 359 L HN -0.761 7.450 8.230 -0.031 0.000 0.433 360 L N 0.458 121.699 121.223 0.030 0.000 2.017 360 L HA -0.343 4.034 4.340 0.061 0.000 0.208 360 L C 1.496 178.401 176.870 0.058 0.000 1.073 360 L CA 3.304 58.169 54.840 0.041 0.000 0.745 360 L CB -0.388 41.679 42.059 0.013 0.000 0.894 360 L HN 0.442 8.566 8.230 -0.000 0.105 0.432 361 L N -2.929 118.298 121.223 0.007 0.000 2.093 361 L HA -0.478 3.872 4.340 0.016 0.000 0.208 361 L C 2.117 179.033 176.870 0.078 0.000 1.085 361 L CA 3.773 58.615 54.840 0.003 0.000 0.755 361 L CB -0.407 41.581 42.059 -0.119 0.000 0.904 361 L HN 0.134 8.343 8.230 -0.035 0.000 0.435 362 H N -0.208 118.869 119.070 0.011 0.000 2.321 362 H HA -0.391 4.180 4.556 0.024 0.000 0.300 362 H C 1.540 176.893 175.328 0.041 0.000 1.087 362 H CA 4.134 60.195 56.048 0.022 0.000 1.319 362 H CB 0.274 30.040 29.762 0.006 0.000 1.379 362 H HN -0.109 8.266 8.280 0.157 0.000 0.501 363 A N -0.657 122.247 122.820 0.141 0.000 1.883 363 A HA -0.445 3.934 4.320 0.099 0.000 0.217 363 A C 1.337 178.946 177.584 0.041 0.000 1.186 363 A CA 3.241 55.335 52.037 0.095 0.000 0.624 363 A CB -1.058 18.011 19.000 0.115 0.000 0.822 363 A HN 0.381 8.538 8.150 0.196 0.111 0.444 364 H N -1.161 117.902 119.070 -0.011 0.000 2.352 364 H HA -0.319 4.243 4.556 0.010 0.000 0.299 364 H C 1.854 177.157 175.328 -0.041 0.000 1.097 364 H CA 3.355 59.400 56.048 -0.006 0.000 1.311 364 H CB 0.217 29.992 29.762 0.022 0.000 1.377 364 H HN -0.336 8.060 8.280 0.194 0.000 0.504 365 K N -2.714 117.634 120.400 -0.087 0.000 2.007 365 K HA -0.119 4.107 4.320 -0.157 0.000 0.206 365 K C 2.230 178.705 176.600 -0.209 0.000 1.047 365 K CA 2.015 58.205 56.287 -0.163 0.000 0.937 365 K CB -0.002 32.404 32.500 -0.157 0.000 0.718 365 K HN -0.728 7.516 8.250 -0.010 0.000 0.438 366 C N 0.024 119.156 119.300 -0.280 0.000 2.403 366 C HA -0.224 4.112 4.460 -0.207 0.000 0.279 366 C C 2.249 177.177 174.990 -0.104 0.000 1.269 366 C CA 2.325 61.214 59.018 -0.215 0.000 1.774 366 C CB -1.698 25.898 27.740 -0.240 0.000 1.993 366 C HN 0.331 8.335 8.230 -0.378 0.000 0.496 367 Q N -2.092 117.650 119.800 -0.097 0.000 2.291 367 Q HA -0.319 3.997 4.340 -0.039 0.000 0.206 367 Q C 1.905 177.858 176.000 -0.078 0.000 0.976 367 Q CA 2.706 58.467 55.803 -0.070 0.000 0.875 367 Q CB -0.038 28.659 28.738 -0.068 0.000 0.927 367 Q HN -0.252 7.929 8.270 -0.114 0.021 0.450 368 R N -2.461 117.976 120.500 -0.104 0.000 2.161 368 R HA -0.188 4.109 4.340 -0.071 0.000 0.213 368 R C 1.429 177.695 176.300 -0.056 0.000 1.055 368 R CA 2.708 58.758 56.100 -0.082 0.000 0.996 368 R CB -0.175 30.067 30.300 -0.098 0.000 0.901 368 R HN 0.015 8.057 8.270 -0.133 0.147 0.456 369 R N 0.011 120.478 120.500 -0.056 0.000 2.096 369 R HA -0.302 4.018 4.340 -0.033 0.000 0.235 369 R C 1.568 177.854 176.300 -0.024 0.000 1.127 369 R CA 2.903 58.981 56.100 -0.036 0.000 0.968 369 R CB -0.780 29.499 30.300 -0.035 0.000 0.861 369 R HN -0.457 7.770 8.270 -0.073 0.000 0.440 370 E N -2.218 117.968 120.200 -0.023 0.000 2.107 370 E HA -0.167 4.177 4.350 -0.011 0.000 0.191 370 E C 2.062 178.653 176.600 -0.015 0.000 0.982 370 E CA 2.113 58.504 56.400 -0.015 0.000 0.809 370 E CB -0.399 29.294 29.700 -0.010 0.000 0.756 370 E HN -0.577 7.766 8.360 -0.029 0.000 0.459 371 Q N 0.264 120.052 119.800 -0.020 0.000 2.224 371 Q HA -0.211 4.121 4.340 -0.012 0.000 0.203 371 Q C 2.221 178.212 176.000 -0.016 0.000 0.970 371 Q CA 2.064 57.857 55.803 -0.017 0.000 0.865 371 Q CB -0.316 28.409 28.738 -0.022 0.000 0.922 371 Q HN -0.533 7.721 8.270 -0.026 0.000 0.445 372 A N -1.299 121.510 122.820 -0.018 0.000 2.125 372 A HA -0.173 4.138 4.320 -0.015 0.000 0.219 372 A C 0.242 177.819 177.584 -0.011 0.000 1.156 372 A CA 1.893 53.921 52.037 -0.015 0.000 0.671 372 A CB 0.017 19.006 19.000 -0.018 0.000 0.794 372 A HN -0.036 8.074 8.150 -0.023 0.026 0.459 373 N N -4.708 113.986 118.700 -0.009 0.000 2.026 373 N HA 0.002 4.738 4.740 -0.006 0.000 0.239 373 N C 0.934 176.440 175.510 -0.006 0.000 1.283 373 N CA 0.218 53.264 53.050 -0.007 0.000 0.816 373 N CB 1.837 40.320 38.487 -0.006 0.000 1.263 373 N HN -0.614 7.709 8.380 -0.011 0.050 0.470 374 G N 1.726 110.523 108.800 -0.006 0.000 2.238 374 G HA2 -0.294 3.690 3.960 -0.005 0.000 0.217 374 G HA3 -0.294 3.663 3.960 -0.004 0.000 0.217 374 G C -0.837 174.061 174.900 -0.004 0.000 0.996 374 G CA 0.452 45.549 45.100 -0.005 0.000 0.632 374 G HN 0.465 8.750 8.290 -0.008 0.000 0.503 375 E N -1.167 119.030 120.200 -0.004 0.000 2.743 375 E HA 0.202 4.550 4.350 -0.003 0.000 0.222 375 E C 0.120 176.718 176.600 -0.003 0.000 0.959 375 E CA -1.022 55.376 56.400 -0.003 0.000 1.198 375 E CB 0.985 30.683 29.700 -0.003 0.000 1.100 375 E HN -0.318 7.975 8.360 -0.004 0.064 0.518 376 V N 2.854 122.766 119.914 -0.004 0.000 2.054 376 V HA -0.149 3.970 4.120 -0.002 0.000 0.243 376 V C 0.035 176.128 176.094 -0.001 0.000 1.480 376 V CA 0.659 62.958 62.300 -0.003 0.000 1.440 376 V CB -1.146 30.675 31.823 -0.004 0.000 1.489 376 V HN -0.020 8.167 8.190 -0.005 0.000 0.502 377 R N 2.842 123.342 120.500 -0.001 0.000 2.236 377 R HA -0.077 4.264 4.340 0.001 0.000 0.208 377 R C 0.313 176.614 176.300 0.001 0.000 1.036 377 R CA -0.608 55.492 56.100 -0.000 0.000 1.001 377 R CB -0.655 29.643 30.300 -0.003 0.000 0.896 377 R HN -0.287 7.932 8.270 -0.002 0.050 0.464 378 A N 0.235 123.056 122.820 0.002 0.000 2.445 378 A HA -0.019 4.300 4.320 -0.002 0.000 0.242 378 A C -1.376 176.217 177.584 0.016 0.000 1.075 378 A CA 0.396 52.435 52.037 0.004 0.000 0.777 378 A CB 0.569 19.570 19.000 0.003 0.000 1.013 378 A HN -0.088 8.019 8.150 0.001 0.043 0.493 379 C N -0.356 118.954 119.300 0.018 0.000 3.082 379 C HA 0.196 4.693 4.460 0.063 0.000 0.324 379 C C 0.090 175.092 174.990 0.020 0.000 1.210 379 C CA -0.837 58.207 59.018 0.043 0.000 1.366 379 C CB 1.309 29.088 27.740 0.065 0.000 1.756 379 C HN -0.020 8.212 8.230 0.004 0.000 0.485 380 S N 5.456 121.175 115.700 0.032 0.000 2.561 380 S HA -0.058 4.412 4.470 0.000 0.000 0.225 380 S C -0.078 174.501 174.600 -0.035 0.000 0.977 380 S CA 1.735 59.938 58.200 0.005 0.000 0.926 380 S CB 0.121 63.334 63.200 0.022 0.000 0.769 380 S HN 0.481 8.835 8.310 0.073 0.000 0.533 381 L N 2.718 123.898 121.223 -0.070 0.000 2.475 381 L HA 0.647 4.956 4.340 -0.052 0.000 0.253 381 L C -2.473 174.341 176.870 -0.093 0.000 1.483 381 L CA -2.186 52.587 54.840 -0.113 0.000 0.869 381 L CB 1.193 43.074 42.059 -0.297 0.000 1.086 381 L HN -0.814 7.334 8.230 -0.033 0.062 0.514 382 P HA -0.177 4.184 4.420 -0.098 0.000 0.217 382 P C 1.100 178.268 177.300 -0.221 0.000 1.148 382 P CA 2.343 65.336 63.100 -0.178 0.000 0.834 382 P CB 0.089 31.639 31.700 -0.250 0.000 0.783 383 H N -3.215 115.823 119.070 -0.053 0.000 2.489 383 H HA -0.225 4.304 4.556 -0.045 0.000 0.295 383 H C 2.288 177.585 175.328 -0.052 0.000 1.082 383 H CA 2.837 58.852 56.048 -0.056 0.000 1.295 383 H CB -0.601 29.120 29.762 -0.069 0.000 1.380 383 H HN 0.184 8.294 8.280 -0.232 0.032 0.548 384 C N -1.735 117.586 119.300 0.036 0.000 2.419 384 C HA -0.214 4.280 4.460 0.057 0.000 0.283 384 C C 1.458 176.484 174.990 0.060 0.000 1.373 384 C CA 1.332 60.389 59.018 0.065 0.000 1.781 384 C CB -1.506 26.330 27.740 0.161 0.000 1.886 384 C HN 0.340 8.526 8.230 -0.007 0.040 0.520 385 R N 0.936 121.452 120.500 0.028 0.000 2.117 385 R HA -0.453 3.905 4.340 0.030 0.000 0.243 385 R C 2.258 178.566 176.300 0.014 0.000 1.143 385 R CA 4.096 60.206 56.100 0.017 0.000 0.968 385 R CB -0.533 29.761 30.300 -0.011 0.000 0.863 385 R HN -0.241 7.992 8.270 0.004 0.040 0.444 386 T N 1.615 116.169 114.554 0.001 0.000 2.684 386 T HA -0.341 4.001 4.350 -0.013 0.000 0.267 386 T C 1.863 176.549 174.700 -0.024 0.000 1.036 386 T CA 4.485 66.569 62.100 -0.027 0.000 1.148 386 T CB -0.397 68.423 68.868 -0.080 0.000 0.863 386 T HN -0.593 7.634 8.240 0.004 0.016 0.436 387 M N 0.924 120.518 119.600 -0.011 0.000 2.099 387 M HA -0.277 4.207 4.480 0.006 0.000 0.262 387 M C 1.908 178.240 176.300 0.052 0.000 1.067 387 M CA 2.512 57.823 55.300 0.018 0.000 1.124 387 M CB -0.885 31.734 32.600 0.033 0.000 1.353 387 M HN -0.678 7.610 8.290 -0.003 0.000 0.410 388 K N -0.446 119.988 120.400 0.058 0.000 2.074 388 K HA -0.355 4.176 4.320 0.069 -0.170 0.209 388 K C 3.056 179.694 176.600 0.063 0.000 1.048 388 K CA 3.462 59.785 56.287 0.061 0.000 0.926 388 K CB -0.483 32.047 32.500 0.051 0.000 0.713 388 K HN 0.308 8.592 8.250 0.057 0.000 0.444 389 N N -1.016 117.717 118.700 0.055 0.000 2.106 389 N HA -0.234 4.547 4.740 0.068 0.000 0.188 389 N C 2.324 177.889 175.510 0.092 0.000 1.029 389 N CA 3.224 56.313 53.050 0.065 0.000 0.848 389 N CB 0.321 38.837 38.487 0.049 0.000 1.007 389 N HN -0.273 8.122 8.380 0.043 0.011 0.423 390 V N 1.074 121.035 119.914 0.078 0.000 2.427 390 V HA -0.411 3.757 4.120 0.080 0.000 0.248 390 V C 1.459 177.637 176.094 0.141 0.000 1.051 390 V CA 4.188 66.543 62.300 0.093 0.000 1.048 390 V CB -0.207 31.658 31.823 0.070 0.000 0.666 390 V HN -0.218 8.005 8.190 0.056 0.000 0.456 391 L N -0.582 120.715 121.223 0.123 0.000 2.017 391 L HA -0.446 3.973 4.340 0.131 0.000 0.208 391 L C 2.216 179.180 176.870 0.157 0.000 1.073 391 L CA 3.752 58.672 54.840 0.134 0.000 0.745 391 L CB -1.389 40.745 42.059 0.125 0.000 0.894 391 L HN 0.659 8.950 8.230 0.101 0.000 0.432 392 N N -2.610 116.186 118.700 0.159 0.000 2.289 392 N HA -0.268 4.589 4.740 0.196 0.000 0.184 392 N C 1.341 176.991 175.510 0.234 0.000 1.016 392 N CA 2.862 56.021 53.050 0.181 0.000 0.872 392 N CB -0.084 38.480 38.487 0.129 0.000 0.973 392 N HN -0.590 7.872 8.380 0.135 0.000 0.433 393 H N 0.857 119.998 119.070 0.118 0.000 2.306 393 H HA -0.077 4.548 4.556 0.115 0.000 0.307 393 H C 1.445 176.844 175.328 0.118 0.000 1.061 393 H CA 3.240 59.355 56.048 0.112 0.000 1.359 393 H CB 0.633 30.446 29.762 0.084 0.000 1.407 393 H HN -0.844 7.465 8.280 0.286 0.143 0.517 394 M N -2.280 117.521 119.600 0.335 0.000 2.279 394 M HA -0.164 4.474 4.480 0.264 0.000 0.264 394 M C 1.222 177.578 176.300 0.093 0.000 1.062 394 M CA 2.409 57.843 55.300 0.223 0.000 1.099 394 M CB 0.036 32.747 32.600 0.185 0.000 1.394 394 M HN 0.079 8.567 8.290 0.330 0.000 0.426 395 T N -4.816 109.775 114.554 0.061 0.000 3.051 395 T HA -0.225 4.074 4.350 -0.085 0.000 0.269 395 T C 1.093 175.587 174.700 -0.343 0.000 1.127 395 T CA 1.867 63.905 62.100 -0.104 0.000 1.107 395 T CB 0.180 68.984 68.868 -0.107 0.000 0.898 395 T HN -0.389 7.897 8.240 0.124 0.028 0.517 396 H N -1.783 117.283 119.070 -0.008 0.000 3.457 396 H HA 0.170 4.714 4.556 -0.020 0.000 0.255 396 H C -0.237 175.047 175.328 -0.074 0.000 1.082 396 H CA -0.077 55.947 56.048 -0.040 0.000 1.189 396 H CB 2.183 31.914 29.762 -0.052 0.000 1.511 396 H HN -0.457 7.708 8.280 0.085 0.166 0.527 397 C N 2.063 121.356 119.300 -0.012 0.000 2.703 397 C HA -0.067 4.327 4.460 -0.110 0.000 0.411 397 C C -0.017 174.977 174.990 0.006 0.000 1.290 397 C CA 1.241 60.225 59.018 -0.057 0.000 2.054 397 C CB -0.341 27.372 27.740 -0.045 0.000 2.732 397 C HN -0.171 8.058 8.230 -0.001 0.000 0.650 398 Q N 3.562 123.368 119.800 0.010 0.000 2.036 398 Q HA 0.022 4.375 4.340 0.022 0.000 0.208 398 Q C 0.564 176.580 176.000 0.027 0.000 0.770 398 Q CA -0.078 55.736 55.803 0.019 0.000 0.992 398 Q CB 0.347 29.093 28.738 0.013 0.000 1.209 398 Q HN 0.467 8.737 8.270 -0.001 0.000 0.445 399 A N -0.310 122.533 122.820 0.039 0.000 2.275 399 A HA 0.265 4.604 4.320 0.032 0.000 0.212 399 A C 1.261 178.874 177.584 0.047 0.000 1.201 399 A CA 0.200 52.263 52.037 0.043 0.000 0.843 399 A CB 0.280 19.312 19.000 0.053 0.000 0.873 399 A HN -0.521 7.657 8.150 0.047 0.000 0.492 400 G N 0.442 109.274 108.800 0.053 0.000 2.927 400 G HA2 -0.485 3.512 3.960 0.061 0.000 0.277 400 G HA3 -0.485 3.501 3.960 0.043 0.000 0.277 400 G C 1.252 176.174 174.900 0.036 0.000 1.078 400 G CA 2.412 47.541 45.100 0.049 0.000 0.761 400 G HN 0.568 8.824 8.290 0.056 0.067 0.670 401 K N 0.222 120.639 120.400 0.028 0.000 2.280 401 K HA -0.112 4.219 4.320 0.020 0.000 0.202 401 K C 0.203 176.813 176.600 0.018 0.000 1.047 401 K CA 1.154 57.454 56.287 0.021 0.000 0.942 401 K CB -0.363 32.148 32.500 0.017 0.000 0.739 401 K HN 0.101 8.368 8.250 0.028 0.000 0.457 402 A N -3.216 119.617 122.820 0.021 0.000 2.653 402 A HA 0.138 4.465 4.320 0.012 0.000 0.248 402 A C -1.130 176.468 177.584 0.023 0.000 1.211 402 A CA -0.683 51.365 52.037 0.018 0.000 0.991 402 A CB 0.857 19.867 19.000 0.016 0.000 1.252 402 A HN 0.126 8.140 8.150 0.027 0.152 0.593 403 C N 2.685 122.007 119.300 0.037 0.000 2.616 403 C HA -0.096 4.404 4.460 0.068 0.000 0.402 403 C C 1.275 176.276 174.990 0.019 0.000 1.436 403 C CA 0.669 59.720 59.018 0.056 0.000 1.521 403 C CB -0.291 27.508 27.740 0.098 0.000 2.413 403 C HN -0.306 7.838 8.230 0.039 0.110 0.617 404 Q N 6.328 126.134 119.800 0.010 0.000 2.364 404 Q HA -0.223 4.099 4.340 -0.029 0.000 0.209 404 Q C 0.051 176.007 176.000 -0.074 0.000 0.977 404 Q CA 1.477 57.266 55.803 -0.025 0.000 0.885 404 Q CB -0.191 28.540 28.738 -0.013 0.000 0.941 404 Q HN 0.455 8.744 8.270 0.031 0.000 0.464 405 V N 2.743 122.602 119.914 -0.091 0.000 2.302 405 V HA -0.030 3.965 4.120 -0.209 0.000 0.244 405 V C -0.382 175.610 176.094 -0.171 0.000 1.160 405 V CA -1.351 60.837 62.300 -0.185 0.000 1.127 405 V CB -2.155 29.461 31.823 -0.346 0.000 1.253 405 V HN -0.648 7.462 8.190 -0.037 0.057 0.496 406 A N 7.191 129.868 122.820 -0.239 0.000 1.917 406 A HA -0.356 3.904 4.320 -0.101 0.000 0.219 406 A C 1.260 178.772 177.584 -0.120 0.000 1.182 406 A CA 3.087 55.007 52.037 -0.194 0.000 0.633 406 A CB 0.044 18.896 19.000 -0.246 0.000 0.819 406 A HN -0.384 7.598 8.150 -0.279 0.000 0.448 407 H N -3.099 115.952 119.070 -0.032 0.000 2.421 407 H HA -0.222 4.329 4.556 -0.009 0.000 0.298 407 H C 2.134 177.455 175.328 -0.013 0.000 1.087 407 H CA 2.122 58.156 56.048 -0.022 0.000 1.330 407 H CB -1.375 28.369 29.762 -0.030 0.000 1.388 407 H HN -0.150 7.757 8.280 -0.605 0.010 0.526 408 C N 1.262 120.599 119.300 0.061 0.000 2.473 408 C HA -0.093 4.432 4.460 0.109 0.000 0.279 408 C C 1.517 176.562 174.990 0.092 0.000 1.250 408 C CA 2.777 61.841 59.018 0.077 0.000 1.713 408 C CB -1.697 26.066 27.740 0.038 0.000 2.066 408 C HN -0.227 7.853 8.230 -0.020 0.139 0.474 409 A N -0.598 122.262 122.820 0.066 0.000 1.972 409 A HA -0.398 3.964 4.320 0.071 0.000 0.219 409 A C 1.928 179.548 177.584 0.059 0.000 1.169 409 A CA 3.067 55.140 52.037 0.060 0.000 0.635 409 A CB -1.061 17.963 19.000 0.040 0.000 0.810 409 A HN -0.411 7.763 8.150 0.041 0.000 0.446 410 S N -1.810 113.927 115.700 0.061 0.000 2.335 410 S HA -0.318 4.184 4.470 0.054 0.000 0.216 410 S C 2.318 176.962 174.600 0.074 0.000 1.032 410 S CA 3.144 61.384 58.200 0.066 0.000 1.000 410 S CB -0.049 63.200 63.200 0.082 0.000 0.928 410 S HN -0.235 8.092 8.310 0.057 0.018 0.434 411 S N 2.079 117.830 115.700 0.084 0.000 2.383 411 S HA -0.314 4.198 4.470 0.070 0.000 0.229 411 S C 2.247 176.899 174.600 0.085 0.000 1.030 411 S CA 3.400 61.648 58.200 0.080 0.000 1.002 411 S CB -0.075 63.174 63.200 0.082 0.000 0.829 411 S HN 0.062 8.320 8.310 0.098 0.111 0.467 412 R N 1.005 121.556 120.500 0.086 0.000 2.127 412 R HA -0.229 4.158 4.340 0.079 0.000 0.238 412 R C 2.615 178.963 176.300 0.080 0.000 1.134 412 R CA 2.213 58.362 56.100 0.080 0.000 0.975 412 R CB -0.642 29.705 30.300 0.078 0.000 0.865 412 R HN -0.074 8.249 8.270 0.089 0.000 0.447 413 Q N -1.823 118.027 119.800 0.083 0.000 2.212 413 Q HA -0.148 4.244 4.340 0.087 0.000 0.199 413 Q C 2.129 178.210 176.000 0.135 0.000 0.950 413 Q CA 2.620 58.480 55.803 0.094 0.000 0.863 413 Q CB -0.319 28.467 28.738 0.079 0.000 0.944 413 Q HN -0.590 7.705 8.270 0.079 0.023 0.465 414 I N -0.740 119.910 120.570 0.133 0.000 2.127 414 I HA -0.390 3.900 4.170 0.199 0.000 0.241 414 I C 1.987 178.257 176.117 0.255 0.000 1.075 414 I CA 3.021 64.426 61.300 0.175 0.000 1.334 414 I CB -1.583 36.483 38.000 0.110 0.000 1.040 414 I HN -0.808 7.465 8.210 0.105 0.000 0.405 415 I N -2.734 117.970 120.570 0.223 0.000 2.394 415 I HA -0.388 4.096 4.170 0.524 0.000 0.251 415 I C 1.641 177.846 176.117 0.148 0.000 1.136 415 I CA 3.336 64.811 61.300 0.291 0.000 1.425 415 I CB -1.727 36.421 38.000 0.246 0.000 1.079 415 I HN -0.631 7.678 8.210 0.165 0.000 0.425 416 S N 2.212 117.968 115.700 0.095 0.000 2.382 416 S HA -0.426 4.034 4.470 -0.017 0.000 0.228 416 S C 2.100 176.699 174.600 -0.001 0.000 1.027 416 S CA 3.531 61.749 58.200 0.030 0.000 0.991 416 S CB -0.345 62.881 63.200 0.044 0.000 0.823 416 S HN -0.163 8.214 8.310 0.112 0.000 0.469 417 H N 3.084 122.205 119.070 0.084 0.000 2.276 417 H HA -0.248 4.345 4.556 0.062 0.000 0.301 417 H C 1.201 176.608 175.328 0.131 0.000 1.073 417 H CA 3.461 59.566 56.048 0.094 0.000 1.311 417 H CB 0.161 29.985 29.762 0.103 0.000 1.379 417 H HN -0.569 7.833 8.280 0.203 0.000 0.494 418 W N 0.384 121.474 121.300 -0.351 0.000 2.317 418 W HA -0.298 4.206 4.660 -0.260 0.000 0.318 418 W C 1.671 178.068 176.519 -0.203 0.000 1.227 418 W CA 3.259 60.474 57.345 -0.216 0.000 1.269 418 W CB -0.243 29.215 29.460 -0.005 0.000 1.155 418 W HN 0.089 8.460 8.180 0.319 0.000 0.484 419 K N -3.196 116.876 120.400 -0.546 0.000 2.044 419 K HA -0.582 3.117 4.320 -1.035 0.000 0.210 419 K C 2.141 178.488 176.600 -0.420 0.000 1.049 419 K CA 3.829 59.718 56.287 -0.664 0.000 0.927 419 K CB -0.453 31.776 32.500 -0.453 0.000 0.713 419 K HN 0.054 8.154 8.250 -0.250 0.000 0.443 420 N N -1.768 116.752 118.700 -0.300 0.000 2.300 420 N HA -0.145 4.484 4.740 -0.184 0.000 0.179 420 N C 1.852 177.258 175.510 -0.174 0.000 1.016 420 N CA 2.533 55.460 53.050 -0.205 0.000 0.876 420 N CB -0.567 37.834 38.487 -0.142 0.000 0.979 420 N HN -0.559 7.647 8.380 -0.289 0.000 0.432 421 C N 1.496 120.656 119.300 -0.233 0.000 2.456 421 C HA -0.097 4.363 4.460 -0.000 0.000 0.279 421 C C 1.477 176.455 174.990 -0.020 0.000 1.427 421 C CA 1.821 60.779 59.018 -0.099 0.000 1.778 421 C CB -2.049 25.566 27.740 -0.208 0.000 1.842 421 C HN -0.028 7.979 8.230 -0.371 0.000 0.531 422 T N 1.480 115.973 114.554 -0.101 0.000 2.848 422 T HA -0.416 3.950 4.350 0.027 0.000 0.269 422 T C 0.977 175.623 174.700 -0.090 0.000 1.081 422 T CA 3.557 65.613 62.100 -0.073 0.000 1.125 422 T CB -0.863 67.904 68.868 -0.168 0.000 0.848 422 T HN -0.236 7.838 8.240 -0.207 0.041 0.503 423 R N -0.856 119.547 120.500 -0.162 0.000 2.193 423 R HA -0.192 3.974 4.340 -0.289 0.000 0.229 423 R C 0.759 176.701 176.300 -0.597 0.000 1.110 423 R CA 1.747 57.624 56.100 -0.372 0.000 0.988 423 R CB 0.105 30.134 30.300 -0.452 0.000 0.871 423 R HN -0.131 8.007 8.270 -0.128 0.056 0.458 424 H N -2.442 116.639 119.070 0.019 0.000 2.960 424 H HA 0.185 4.757 4.556 0.027 0.000 0.338 424 H C -1.620 173.741 175.328 0.054 0.000 1.261 424 H CA -1.574 54.493 56.048 0.033 0.000 1.136 424 H CB 2.998 32.779 29.762 0.032 0.000 1.875 424 H HN -0.255 7.982 8.280 0.004 0.046 0.550 425 D N -1.018 119.498 120.400 0.194 0.000 2.341 425 D HA -0.035 4.677 4.640 0.120 0.000 0.245 425 D C -1.201 175.179 176.300 0.134 0.000 1.106 425 D CA 0.076 54.155 54.000 0.132 0.000 0.905 425 D CB 0.587 41.443 40.800 0.094 0.000 1.202 425 D HN 0.087 8.587 8.370 0.217 0.000 0.426 426 C N 1.345 120.719 119.300 0.124 0.000 3.241 426 C HA 0.291 4.809 4.460 0.095 0.000 0.348 426 C C -1.556 173.485 174.990 0.085 0.000 1.180 426 C CA -2.092 56.999 59.018 0.122 0.000 1.273 426 C CB 1.797 29.666 27.740 0.215 0.000 1.620 426 C HN -0.078 8.220 8.230 0.114 0.000 0.510 427 P HA -0.175 4.254 4.420 0.014 0.000 0.219 427 P C -1.097 176.211 177.300 0.013 0.000 1.144 427 P CA 2.611 65.719 63.100 0.015 0.000 0.806 427 P CB 0.152 31.845 31.700 -0.013 0.000 0.771 428 V N -5.235 114.705 119.914 0.043 0.000 2.521 428 V HA -0.162 3.950 4.120 -0.013 0.000 0.239 428 V C 1.225 177.350 176.094 0.053 0.000 1.053 428 V CA 3.296 65.622 62.300 0.042 0.000 1.073 428 V CB 0.865 32.750 31.823 0.103 0.000 0.746 428 V HN -0.457 7.725 8.190 0.077 0.054 0.476 429 C N -0.405 118.998 119.300 0.172 0.000 2.457 429 C HA -0.103 4.477 4.460 0.200 0.000 0.278 429 C C 2.085 177.151 174.990 0.126 0.000 1.309 429 C CA 3.332 62.478 59.018 0.214 0.000 1.735 429 C CB -1.250 26.685 27.740 0.325 0.000 1.992 429 C HN -0.431 7.947 8.230 0.246 0.000 0.493 430 L N 1.040 122.321 121.223 0.096 0.000 1.970 430 L HA -0.124 4.261 4.340 0.075 0.000 0.212 430 L C -1.401 175.492 176.870 0.037 0.000 1.071 430 L CA 4.736 59.615 54.840 0.066 0.000 0.751 430 L CB -2.491 39.603 42.059 0.058 0.000 0.889 430 L HN 0.431 8.723 8.230 0.105 0.000 0.432 431 P HA -0.200 4.222 4.420 0.003 0.000 0.217 431 P C 1.793 179.084 177.300 -0.016 0.000 1.150 431 P CA 2.834 65.932 63.100 -0.004 0.000 0.832 431 P CB -0.722 30.968 31.700 -0.017 0.000 0.787 432 L N -1.138 120.062 121.223 -0.038 0.000 2.046 432 L HA -0.327 3.965 4.340 -0.080 0.000 0.208 432 L C 1.754 178.623 176.870 -0.001 0.000 1.077 432 L CA 3.138 57.937 54.840 -0.069 0.000 0.747 432 L CB -0.228 41.714 42.059 -0.195 0.000 0.896 432 L HN -0.733 7.473 8.230 -0.039 0.000 0.432 433 K N -1.945 118.482 120.400 0.046 0.000 2.057 433 K HA -0.356 4.014 4.320 0.084 0.000 0.207 433 K C 1.754 178.378 176.600 0.041 0.000 1.049 433 K CA 2.853 59.181 56.287 0.067 0.000 0.931 433 K CB -0.291 32.260 32.500 0.086 0.000 0.714 433 K HN -0.235 8.046 8.250 0.052 0.000 0.440 434 N N -1.881 116.836 118.700 0.029 0.000 2.188 434 N HA -0.159 4.595 4.740 0.023 0.000 0.184 434 N C 2.242 177.760 175.510 0.014 0.000 1.018 434 N CA 2.806 55.868 53.050 0.020 0.000 0.858 434 N CB 0.481 38.977 38.487 0.016 0.000 0.989 434 N HN -0.492 7.905 8.380 0.028 0.000 0.426 435 A N 0.585 123.409 122.820 0.007 0.000 1.978 435 A HA -0.297 4.024 4.320 0.003 0.000 0.220 435 A C 1.669 179.260 177.584 0.011 0.000 1.170 435 A CA 2.636 54.675 52.037 0.003 0.000 0.636 435 A CB -0.770 18.224 19.000 -0.009 0.000 0.810 435 A HN 0.274 8.426 8.150 0.003 0.000 0.448 436 S N -1.633 114.078 115.700 0.019 0.000 2.440 436 S HA -0.394 4.091 4.470 0.025 0.000 0.240 436 S C 1.552 176.165 174.600 0.022 0.000 1.014 436 S CA 2.973 61.188 58.200 0.026 0.000 0.980 436 S CB -0.376 62.847 63.200 0.038 0.000 0.775 436 S HN -0.421 7.882 8.310 0.021 0.019 0.499 437 D N 1.421 121.833 120.400 0.019 0.000 2.309 437 D HA -0.163 4.487 4.640 0.017 0.000 0.212 437 D C 1.265 177.573 176.300 0.014 0.000 0.968 437 D CA 1.959 55.969 54.000 0.016 0.000 0.882 437 D CB 0.092 40.901 40.800 0.014 0.000 0.918 437 D HN -0.598 7.735 8.370 0.018 0.048 0.503 438 K N -2.371 118.037 120.400 0.013 0.000 2.283 438 K HA -0.149 4.177 4.320 0.010 0.000 0.202 438 K C 0.381 176.989 176.600 0.013 0.000 1.048 438 K CA 1.132 57.426 56.287 0.012 0.000 0.948 438 K CB 0.544 33.051 32.500 0.011 0.000 0.742 438 K HN -0.340 7.868 8.250 0.014 0.050 0.458 439 R N 0.000 120.509 120.500 0.015 0.000 2.786 439 R HA 0.000 4.348 4.340 0.013 0.000 0.208 439 R CA 0.000 56.109 56.100 0.015 0.000 0.921 439 R CB 0.000 30.310 30.300 0.016 0.000 0.687 439 R HN 0.000 8.250 8.270 0.017 0.030 0.535