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 2kl6_1_A DATA FIRST_RESID 435 DATA SEQUENCE MEFPDLTVEI KGPDVVGVNK LAEYEVHVKN LGGIGVPSTK VRVYINGTLY DATA SEQUENCE KNWTVSLGPK EEKVLTFSWT PTQEGMYRIN ATVDEENTVV ELNENNNVAT DATA SEQUENCE FDVSVVLE 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 435 M HA 0.000 4.387 4.480 -0.156 0.000 0.227 435 M C 0.000 176.232 176.300 -0.114 0.000 1.140 435 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 435 M CB 0.000 32.701 32.600 0.169 0.000 1.302 436 E N 2.241 122.258 120.200 -0.306 0.000 2.115 436 E HA 0.161 4.478 4.350 -0.055 0.000 0.282 436 E C -1.286 175.044 176.600 -0.450 0.000 0.987 436 E CA -0.266 55.998 56.400 -0.227 0.000 0.797 436 E CB 0.446 30.060 29.700 -0.143 0.000 1.086 436 E HN 0.153 8.308 8.360 -0.341 0.000 0.397 437 F N 4.495 124.449 119.950 0.006 0.000 2.493 437 F HA 0.318 4.850 4.527 0.007 0.000 0.329 437 F C -1.680 174.125 175.800 0.008 0.000 1.126 437 F CA -2.943 55.061 58.000 0.007 0.000 0.937 437 F CB 2.739 41.743 39.000 0.007 0.000 1.146 437 F HN 0.092 8.506 8.300 0.191 0.000 0.442 438 P HA 0.055 4.520 4.420 0.075 0.000 0.279 438 P C -1.902 175.457 177.300 0.099 0.000 1.282 438 P CA -0.307 62.851 63.100 0.097 0.000 0.788 438 P CB 1.327 33.066 31.700 0.065 0.000 1.139 439 D N -1.819 118.621 120.400 0.067 0.000 2.527 439 D HA 0.307 4.981 4.640 0.057 0.000 0.242 439 D C -1.255 175.072 176.300 0.045 0.000 1.285 439 D CA -0.173 53.860 54.000 0.055 0.000 0.886 439 D CB 1.151 41.980 40.800 0.049 0.000 1.402 439 D HN -0.296 8.295 8.370 0.057 -0.186 0.528 440 L N 3.691 124.941 121.223 0.046 0.000 2.395 440 L HA 0.432 4.945 4.340 0.040 -0.149 0.269 440 L C -0.380 176.516 176.870 0.042 0.000 1.133 440 L CA 0.015 54.880 54.840 0.043 0.000 0.812 440 L CB 1.220 43.306 42.059 0.046 0.000 1.125 440 L HN 0.108 8.847 8.230 0.050 -0.479 0.452 441 T N 1.229 115.809 114.554 0.043 0.000 2.868 441 T HA 0.552 5.101 4.350 0.046 -0.172 0.306 441 T C -1.972 172.759 174.700 0.051 0.000 1.224 441 T CA -1.544 60.583 62.100 0.045 0.000 1.012 441 T CB 2.664 71.555 68.868 0.039 0.000 1.221 441 T HN 0.235 8.500 8.240 0.042 0.000 0.499 442 V N -1.610 118.338 119.914 0.057 0.000 2.823 442 V HA 0.899 5.211 4.120 0.065 -0.154 0.312 442 V C -1.704 174.432 176.094 0.069 0.000 1.072 442 V CA -3.352 58.988 62.300 0.066 0.000 0.937 442 V CB 2.850 34.718 31.823 0.076 0.000 1.013 442 V HN -0.140 8.083 8.190 0.056 0.000 0.430 443 E N 3.243 123.492 120.200 0.081 0.000 2.244 443 E HA 0.365 4.751 4.350 0.061 0.000 0.260 443 E C -1.570 175.074 176.600 0.074 0.000 0.884 443 E CA -1.380 55.063 56.400 0.071 0.000 0.777 443 E CB 3.193 32.922 29.700 0.048 0.000 1.197 443 E HN 0.014 8.429 8.360 0.092 0.000 0.416 444 I N 4.940 125.535 120.570 0.042 0.000 2.365 444 I HA 0.220 4.531 4.170 0.021 -0.128 0.291 444 I C -0.363 175.644 176.117 -0.183 0.000 1.004 444 I CA -0.401 60.882 61.300 -0.028 0.000 1.311 444 I CB 1.000 38.987 38.000 -0.022 0.000 1.401 444 I HN 0.411 8.656 8.210 0.057 0.000 0.491 445 K N 7.673 127.948 120.400 -0.209 0.000 2.501 445 K HA 0.357 4.444 4.320 -0.389 0.000 0.252 445 K C -1.969 174.459 176.600 -0.287 0.000 0.934 445 K CA -1.020 55.107 56.287 -0.266 0.000 0.797 445 K CB 3.666 36.113 32.500 -0.088 0.000 1.270 445 K HN 0.521 8.703 8.250 -0.113 0.000 0.431 446 G N 1.955 110.556 108.800 -0.332 0.000 2.351 446 G HA2 0.015 3.816 3.960 -0.266 0.000 0.279 446 G HA3 0.015 3.665 3.960 -0.517 0.000 0.279 446 G C -3.213 171.622 174.900 -0.108 0.000 1.297 446 G CA -0.174 44.734 45.100 -0.319 0.000 0.886 446 G HN -0.011 8.090 8.290 -0.315 0.000 0.493 447 P HA 0.268 4.745 4.420 0.095 0.000 0.276 447 P C -0.310 177.250 177.300 0.432 0.000 1.253 447 P CA -0.348 62.789 63.100 0.062 0.000 0.766 447 P CB 0.621 32.266 31.700 -0.093 0.000 0.845 448 D N 2.386 123.030 120.400 0.407 0.000 2.333 448 D HA -0.149 4.699 4.640 0.348 0.000 0.208 448 D C -1.042 175.362 176.300 0.174 0.000 0.984 448 D CA 1.240 55.397 54.000 0.262 0.000 0.873 448 D CB 0.607 41.423 40.800 0.028 0.000 0.935 448 D HN 0.403 8.946 8.370 0.288 0.000 0.521 449 V N -0.015 120.000 119.914 0.167 0.000 2.577 449 V HA 0.462 4.845 4.120 0.151 -0.172 0.303 449 V C -1.035 175.130 176.094 0.119 0.000 1.042 449 V CA -1.537 60.841 62.300 0.131 0.000 0.872 449 V CB 3.272 35.141 31.823 0.077 0.000 0.998 449 V HN -0.650 7.601 8.190 0.162 0.036 0.423 450 V N 2.152 122.140 119.914 0.123 0.000 3.102 450 V HA 0.583 4.727 4.120 0.040 0.000 0.312 450 V C -1.974 174.133 176.094 0.022 0.000 1.135 450 V CA -3.463 58.874 62.300 0.063 0.000 1.022 450 V CB 3.535 35.397 31.823 0.065 0.000 1.056 450 V HN 0.725 9.003 8.190 0.147 0.000 0.436 451 G N -1.114 107.676 108.800 -0.018 0.000 2.451 451 G HA2 0.400 4.504 3.960 -0.004 0.000 0.303 451 G HA3 0.400 4.343 3.960 -0.027 0.000 0.303 451 G C -1.578 173.283 174.900 -0.064 0.000 1.166 451 G CA -1.733 43.351 45.100 -0.026 0.000 0.884 451 G HN -0.005 8.268 8.290 -0.027 0.000 0.514 452 V N 0.721 120.608 119.914 -0.044 0.000 2.715 452 V HA -0.348 3.855 4.120 -0.099 -0.143 0.299 452 V C 0.594 176.641 176.094 -0.080 0.000 1.054 452 V CA 0.531 62.793 62.300 -0.063 0.000 1.077 452 V CB 1.008 32.820 31.823 -0.018 0.000 0.972 452 V HN 0.141 8.319 8.190 -0.019 0.000 0.484 453 N N 3.554 122.186 118.700 -0.113 0.000 2.741 453 N HA -0.473 4.197 4.740 -0.117 0.000 0.251 453 N C -1.475 173.974 175.510 -0.101 0.000 1.112 453 N CA 1.679 54.669 53.050 -0.100 0.000 0.750 453 N CB -0.819 37.635 38.487 -0.057 0.000 1.119 453 N HN 0.669 8.856 8.380 -0.144 0.107 0.561 454 K N -2.542 117.779 120.400 -0.132 0.000 2.221 454 K HA 0.249 4.521 4.320 -0.080 0.000 0.243 454 K C -1.192 175.323 176.600 -0.141 0.000 0.968 454 K CA -2.333 53.888 56.287 -0.109 0.000 0.846 454 K CB 1.869 34.317 32.500 -0.085 0.000 1.141 454 K HN -0.749 7.354 8.250 -0.168 0.046 0.434 455 L N 1.159 122.328 121.223 -0.090 0.000 2.312 455 L HA 0.166 4.573 4.340 -0.089 -0.121 0.281 455 L C -0.535 176.302 176.870 -0.055 0.000 1.070 455 L CA -0.750 54.050 54.840 -0.066 0.000 0.805 455 L CB 1.512 43.558 42.059 -0.023 0.000 1.174 455 L HN 0.298 8.488 8.230 -0.067 0.000 0.434 456 A N 7.183 129.997 122.820 -0.010 0.000 2.414 456 A HA 0.483 4.744 4.320 -0.099 0.000 0.306 456 A C -2.338 175.222 177.584 -0.040 0.000 1.054 456 A CA -1.057 50.962 52.037 -0.030 0.000 0.724 456 A CB 3.245 22.289 19.000 0.073 0.000 1.267 456 A HN 0.664 8.830 8.150 0.027 0.000 0.418 457 E N 2.416 122.466 120.200 -0.250 0.000 2.158 457 E HA 0.671 5.102 4.350 -0.149 -0.170 0.271 457 E C -1.205 175.059 176.600 -0.559 0.000 0.911 457 E CA -1.191 55.047 56.400 -0.271 0.000 0.767 457 E CB 2.286 31.879 29.700 -0.178 0.000 1.120 457 E HN 0.281 8.460 8.360 -0.302 0.000 0.405 458 Y N 3.537 123.492 120.300 -0.575 0.000 2.524 458 Y HA 0.324 4.730 4.550 -0.418 -0.107 0.344 458 Y C -1.089 174.444 175.900 -0.611 0.000 1.012 458 Y CA -1.315 56.381 58.100 -0.674 0.000 1.068 458 Y CB 3.919 41.805 38.460 -0.958 0.000 1.249 458 Y HN 0.550 8.518 8.280 -0.520 0.000 0.468 459 E N 0.816 120.897 120.200 -0.198 0.000 2.199 459 E HA 0.638 5.054 4.350 -0.165 -0.165 0.265 459 E C -1.253 175.329 176.600 -0.031 0.000 0.882 459 E CA -1.425 54.898 56.400 -0.130 0.000 0.759 459 E CB 3.255 32.898 29.700 -0.095 0.000 1.148 459 E HN 0.818 9.087 8.360 -0.152 0.000 0.412 460 V N 4.528 124.406 119.914 -0.059 0.000 2.328 460 V HA 0.515 4.927 4.120 0.065 -0.252 0.278 460 V C -0.664 175.366 176.094 -0.106 0.000 1.021 460 V CA -1.774 60.516 62.300 -0.018 0.000 0.838 460 V CB 0.517 32.325 31.823 -0.026 0.000 0.999 460 V HN 1.010 9.010 8.190 -0.129 0.113 0.447 461 H N 9.422 128.458 119.070 -0.057 0.000 2.705 461 H HA 0.225 4.741 4.556 -0.067 0.000 0.291 461 H C -0.505 174.802 175.328 -0.035 0.000 1.085 461 H CA -0.367 55.650 56.048 -0.051 0.000 1.357 461 H CB 0.443 30.183 29.762 -0.037 0.000 1.419 461 H HN 0.773 9.099 8.280 0.235 0.096 0.462 462 V N 1.528 121.452 119.914 0.017 0.000 2.370 462 V HA 0.817 5.137 4.120 0.044 -0.174 0.283 462 V C -1.776 174.334 176.094 0.027 0.000 1.023 462 V CA -2.503 59.809 62.300 0.021 0.000 0.857 462 V CB 0.176 31.994 31.823 -0.010 0.000 0.985 462 V HN 0.221 8.378 8.190 -0.056 0.000 0.443 463 K N 3.572 123.996 120.400 0.040 0.000 2.508 463 K HA 0.825 5.375 4.320 0.028 -0.213 0.260 463 K C -1.892 174.728 176.600 0.033 0.000 0.949 463 K CA -2.005 54.304 56.287 0.036 0.000 0.834 463 K CB 3.943 36.470 32.500 0.045 0.000 1.365 463 K HN 0.440 8.717 8.250 0.045 0.000 0.437 464 N N 0.616 119.333 118.700 0.029 0.000 2.430 464 N HA 0.298 5.175 4.740 0.033 -0.117 0.292 464 N C -0.103 175.425 175.510 0.029 0.000 1.051 464 N CA -1.054 52.014 53.050 0.030 0.000 0.917 464 N CB 2.202 40.704 38.487 0.026 0.000 1.164 464 N HN 0.216 8.611 8.380 0.026 0.000 0.484 465 L N 3.518 124.760 121.223 0.032 0.000 2.920 465 L HA 0.359 4.714 4.340 0.026 0.000 0.257 465 L C 0.098 176.989 176.870 0.035 0.000 1.150 465 L CA -0.530 54.328 54.840 0.030 0.000 0.959 465 L CB 0.726 42.802 42.059 0.028 0.000 1.321 465 L HN 0.777 8.908 8.230 0.036 0.121 0.555 466 G N -3.243 105.583 108.800 0.042 0.000 2.464 466 G HA2 -0.040 3.956 3.960 0.061 0.000 0.217 466 G HA3 -0.040 4.006 3.960 0.066 -0.046 0.217 466 G C 0.345 175.271 174.900 0.043 0.000 1.138 466 G CA 0.473 45.606 45.100 0.055 0.000 0.793 466 G HN -0.081 8.553 8.290 0.041 -0.319 0.539 467 G N -0.431 108.387 108.800 0.030 0.000 2.132 467 G HA2 -0.277 3.694 3.960 0.018 0.000 0.234 467 G HA3 -0.277 3.696 3.960 0.022 0.000 0.234 467 G C -0.942 173.965 174.900 0.013 0.000 0.989 467 G CA -0.208 44.905 45.100 0.021 0.000 0.676 467 G HN -0.548 7.859 8.290 0.029 -0.100 0.522 468 I N -0.718 119.859 120.570 0.012 0.000 2.647 468 I HA 0.234 4.401 4.170 -0.005 0.000 0.295 468 I C -1.480 174.638 176.117 0.003 0.000 1.078 468 I CA -1.761 59.539 61.300 -0.001 0.000 1.048 468 I CB 2.586 40.576 38.000 -0.016 0.000 1.239 468 I HN -0.976 7.203 8.210 0.020 0.044 0.421 469 G N 4.553 113.351 108.800 -0.002 0.000 2.441 469 G HA2 0.007 4.053 3.960 0.006 0.000 0.243 469 G HA3 0.007 3.967 3.960 -0.000 0.000 0.243 469 G C -1.230 173.672 174.900 0.004 0.000 1.281 469 G CA 0.171 45.273 45.100 0.002 0.000 0.854 469 G HN 0.134 8.419 8.290 -0.007 0.000 0.560 470 V N 3.619 123.539 119.914 0.011 0.000 2.447 470 V HA 0.305 4.432 4.120 0.011 0.000 0.292 470 V C -1.584 174.520 176.094 0.017 0.000 1.021 470 V CA -3.466 58.843 62.300 0.015 0.000 0.850 470 V CB 3.127 34.964 31.823 0.023 0.000 1.005 470 V HN 0.431 8.514 8.190 0.012 0.114 0.426 471 P HA 0.115 4.546 4.420 0.018 0.000 0.245 471 P C -0.658 176.656 177.300 0.022 0.000 1.203 471 P CA 1.378 64.488 63.100 0.017 0.000 0.792 471 P CB 0.348 32.055 31.700 0.012 0.000 0.997 472 S N -3.318 112.396 115.700 0.024 0.000 2.671 472 S HA -0.035 4.451 4.470 0.026 0.000 0.220 472 S C 0.084 174.706 174.600 0.037 0.000 0.951 472 S CA 0.351 58.568 58.200 0.028 0.000 0.932 472 S CB -0.458 62.758 63.200 0.027 0.000 0.777 472 S HN -0.319 7.944 8.310 0.022 0.060 0.508 473 T N 6.108 120.686 114.554 0.040 0.000 2.992 473 T HA 0.012 4.392 4.350 0.050 0.000 0.299 473 T C -1.454 173.285 174.700 0.064 0.000 1.027 473 T CA 0.545 62.675 62.100 0.049 0.000 1.001 473 T CB -0.549 68.346 68.868 0.044 0.000 1.005 473 T HN -0.559 7.601 8.240 0.036 0.101 0.599 474 K N 7.708 128.150 120.400 0.069 0.000 2.211 474 K HA 0.477 4.995 4.320 0.098 -0.139 0.275 474 K C -1.116 175.550 176.600 0.110 0.000 1.024 474 K CA -0.677 55.662 56.287 0.086 0.000 0.887 474 K CB 1.497 34.035 32.500 0.064 0.000 1.084 474 K HN -0.187 8.099 8.250 0.061 0.000 0.463 475 V N 5.366 125.377 119.914 0.162 0.000 2.417 475 V HA 0.647 5.048 4.120 0.156 -0.187 0.291 475 V C -1.124 175.113 176.094 0.238 0.000 1.024 475 V CA -1.453 60.968 62.300 0.203 0.000 0.861 475 V CB 1.667 33.621 31.823 0.218 0.000 0.985 475 V HN 0.785 8.987 8.190 0.194 0.103 0.436 476 R N 6.158 126.751 120.500 0.155 0.000 2.750 476 R HA 0.669 5.074 4.340 -0.092 -0.121 0.281 476 R C -1.744 174.535 176.300 -0.036 0.000 0.972 476 R CA -1.728 54.364 56.100 -0.012 0.000 0.912 476 R CB 4.297 34.560 30.300 -0.061 0.000 1.187 476 R HN 0.802 9.172 8.270 0.166 0.000 0.464 477 V N 1.452 121.197 119.914 -0.282 0.000 2.487 477 V HA 0.717 5.011 4.120 -0.051 -0.204 0.298 477 V C -1.482 174.336 176.094 -0.460 0.000 1.028 477 V CA -1.109 61.041 62.300 -0.250 0.000 0.860 477 V CB 2.383 34.011 31.823 -0.324 0.000 0.991 477 V HN 0.302 8.232 8.190 -0.432 0.000 0.427 478 Y N 5.723 125.955 120.300 -0.113 0.000 2.409 478 Y HA 0.537 5.215 4.550 -0.091 -0.183 0.343 478 Y C -0.740 175.073 175.900 -0.144 0.000 0.973 478 Y CA -1.994 56.046 58.100 -0.101 0.000 1.064 478 Y CB 3.551 41.976 38.460 -0.059 0.000 1.207 478 Y HN 0.881 9.236 8.280 0.125 0.000 0.452 479 I N 2.752 123.310 120.570 -0.020 0.000 2.330 479 I HA 0.411 4.696 4.170 -0.133 -0.195 0.286 479 I C 0.171 176.320 176.117 0.054 0.000 1.025 479 I CA -0.495 60.748 61.300 -0.093 0.000 1.197 479 I CB 0.339 38.163 38.000 -0.293 0.000 1.358 479 I HN 0.926 9.038 8.210 0.005 0.100 0.467 480 N N 6.924 125.661 118.700 0.062 0.000 2.725 480 N HA -0.327 4.436 4.740 0.037 0.000 0.249 480 N C 0.271 175.817 175.510 0.059 0.000 1.103 480 N CA 1.413 54.503 53.050 0.066 0.000 0.707 480 N CB -1.548 37.000 38.487 0.102 0.000 1.043 480 N HN 1.211 9.611 8.380 0.033 0.000 0.553 481 G N -5.837 103.002 108.800 0.065 0.000 2.199 481 G HA2 -0.400 3.531 3.960 -0.048 0.000 0.254 481 G HA3 -0.400 3.561 3.960 0.002 0.000 0.254 481 G C -0.673 174.320 174.900 0.156 0.000 0.982 481 G CA 0.074 45.197 45.100 0.039 0.000 0.632 481 G HN 0.526 8.848 8.290 0.079 0.016 0.529 482 T N 4.698 119.359 114.554 0.177 0.000 2.771 482 T HA -0.018 4.428 4.350 0.161 0.000 0.291 482 T C -1.045 173.746 174.700 0.151 0.000 0.954 482 T CA -0.124 62.075 62.100 0.164 0.000 1.045 482 T CB 0.940 69.872 68.868 0.107 0.000 0.917 482 T HN -0.402 7.713 8.240 0.138 0.207 0.484 483 L N 8.999 130.280 121.223 0.096 0.000 2.500 483 L HA -0.154 3.904 4.340 -0.673 -0.121 0.272 483 L C -0.591 176.145 176.870 -0.223 0.000 1.149 483 L CA 0.924 55.609 54.840 -0.259 0.000 0.897 483 L CB 0.024 41.941 42.059 -0.236 0.000 1.178 483 L HN 0.622 8.940 8.230 0.147 0.000 0.473 484 Y N 8.227 128.271 120.300 -0.427 0.000 2.262 484 Y HA 0.000 4.407 4.550 -0.239 0.000 0.295 484 Y C -0.989 174.661 175.900 -0.417 0.000 1.121 484 Y CA 0.935 58.816 58.100 -0.364 0.000 1.144 484 Y CB 1.582 39.779 38.460 -0.438 0.000 1.043 484 Y HN 0.797 8.872 8.280 -0.342 0.000 0.528 485 K N -3.474 116.566 120.400 -0.599 0.000 2.642 485 K HA 0.171 4.069 4.320 -0.703 0.000 0.290 485 K C -3.045 173.048 176.600 -0.844 0.000 1.006 485 K CA -0.353 55.451 56.287 -0.804 0.000 0.869 485 K CB 3.204 35.101 32.500 -1.005 0.000 1.499 485 K HN -0.678 7.277 8.250 -0.492 0.000 0.403 486 N N -0.863 117.310 118.700 -0.878 0.000 2.262 486 N HA 0.735 5.304 4.740 -0.493 -0.124 0.295 486 N C -1.493 173.585 175.510 -0.721 0.000 1.161 486 N CA -0.951 51.721 53.050 -0.629 0.000 0.767 486 N CB 3.202 41.489 38.487 -0.332 0.000 1.499 486 N HN 0.113 7.987 8.380 -0.844 0.000 0.476 487 W N -0.310 120.956 121.300 -0.057 0.000 2.936 487 W HA 0.259 4.901 4.660 -0.030 0.000 0.338 487 W C -1.218 175.291 176.519 -0.018 0.000 1.121 487 W CA -0.645 56.682 57.345 -0.029 0.000 1.209 487 W CB 4.263 33.715 29.460 -0.013 0.000 1.420 487 W HN 1.038 9.181 8.180 0.110 0.103 0.516 488 T N 3.451 118.129 114.554 0.208 0.000 2.815 488 T HA 0.457 4.876 4.350 0.115 0.000 0.289 488 T C -0.731 174.034 174.700 0.108 0.000 1.000 488 T CA -0.312 61.861 62.100 0.122 0.000 0.958 488 T CB 0.792 69.701 68.868 0.067 0.000 0.944 488 T HN 0.139 8.510 8.240 0.219 0.000 0.442 489 V N 2.567 122.532 119.914 0.085 0.000 3.167 489 V HA 0.723 4.874 4.120 0.051 0.000 0.310 489 V C -2.418 173.699 176.094 0.038 0.000 1.207 489 V CA -3.075 59.257 62.300 0.054 0.000 1.059 489 V CB 3.894 35.739 31.823 0.037 0.000 1.079 489 V HN 0.624 8.865 8.190 0.084 0.000 0.446 490 S N 0.076 115.791 115.700 0.025 0.000 2.532 490 S HA 0.624 5.247 4.470 0.024 -0.139 0.299 490 S C -0.805 173.803 174.600 0.014 0.000 1.105 490 S CA -1.415 56.797 58.200 0.020 0.000 1.018 490 S CB 2.014 65.223 63.200 0.016 0.000 1.021 490 S HN -0.177 8.146 8.310 0.021 0.000 0.483 491 L N 4.545 125.778 121.223 0.016 0.000 2.319 491 L HA 0.308 4.653 4.340 0.009 0.000 0.281 491 L C -0.675 176.203 176.870 0.012 0.000 1.005 491 L CA -1.141 53.707 54.840 0.013 0.000 0.828 491 L CB 2.359 44.429 42.059 0.018 0.000 1.227 491 L HN 0.477 8.718 8.230 0.019 0.000 0.415 492 G N 2.511 111.317 108.800 0.009 0.000 2.516 492 G HA2 0.271 4.235 3.960 0.006 0.000 0.276 492 G HA3 0.271 4.234 3.960 0.006 0.000 0.276 492 G C -2.159 172.746 174.900 0.009 0.000 1.390 492 G CA -1.746 43.358 45.100 0.007 0.000 1.050 492 G HN 0.389 8.684 8.290 0.007 0.000 0.519 493 P HA -0.203 4.221 4.420 0.012 0.003 0.257 493 P C -1.515 175.792 177.300 0.012 0.000 1.227 493 P CA 0.900 64.005 63.100 0.010 0.000 0.981 493 P CB -1.486 30.218 31.700 0.006 0.000 1.044 494 K N -4.211 116.198 120.400 0.016 0.000 3.161 494 K HA -0.498 4.095 4.320 0.020 -0.260 0.270 494 K C -1.246 175.363 176.600 0.015 0.000 1.115 494 K CA 0.864 57.161 56.287 0.017 0.000 0.789 494 K CB -2.332 30.177 32.500 0.016 0.000 1.256 494 K HN -0.028 8.233 8.250 0.018 0.000 0.492 495 E N -0.680 119.528 120.200 0.014 0.000 2.248 495 E HA 0.082 4.439 4.350 0.011 0.000 0.272 495 E C -1.623 174.986 176.600 0.014 0.000 1.008 495 E CA -1.143 55.264 56.400 0.012 0.000 0.856 495 E CB 2.884 32.589 29.700 0.007 0.000 1.120 495 E HN -0.731 7.638 8.360 0.015 0.000 0.397 496 E N 2.826 123.034 120.200 0.012 0.000 2.272 496 E HA 0.718 5.297 4.350 0.014 -0.220 0.269 496 E C -1.238 175.352 176.600 -0.016 0.000 0.877 496 E CA -1.903 54.505 56.400 0.014 0.000 0.755 496 E CB 2.974 32.703 29.700 0.047 0.000 1.192 496 E HN 0.242 8.608 8.360 0.010 0.000 0.422 497 K N 4.840 125.213 120.400 -0.045 0.000 2.270 497 K HA 0.450 4.721 4.320 -0.082 0.000 0.255 497 K C -1.504 174.991 176.600 -0.175 0.000 0.936 497 K CA -2.600 53.632 56.287 -0.092 0.000 0.809 497 K CB 2.726 35.176 32.500 -0.083 0.000 1.131 497 K HN 0.704 8.934 8.250 -0.035 0.000 0.427 498 V N 4.205 123.983 119.914 -0.227 0.000 2.333 498 V HA 0.284 4.250 4.120 -0.480 -0.134 0.274 498 V C -0.254 175.651 176.094 -0.315 0.000 1.028 498 V CA -0.621 61.462 62.300 -0.362 0.000 0.851 498 V CB 0.214 31.805 31.823 -0.386 0.000 1.000 498 V HN 0.274 8.360 8.190 -0.174 0.000 0.456 499 L N 9.612 130.612 121.223 -0.372 0.000 2.334 499 L HA 0.445 4.545 4.340 -0.400 0.000 0.275 499 L C -0.700 175.987 176.870 -0.305 0.000 1.036 499 L CA -0.979 53.587 54.840 -0.457 0.000 0.807 499 L CB 1.802 43.346 42.059 -0.858 0.000 1.231 499 L HN 0.774 8.778 8.230 -0.377 0.000 0.438 500 T N -2.024 112.424 114.554 -0.178 0.000 2.916 500 T HA 0.937 5.410 4.350 -0.090 -0.177 0.292 500 T C -1.209 173.665 174.700 0.291 0.000 1.055 500 T CA -2.047 60.040 62.100 -0.021 0.000 1.009 500 T CB 3.003 71.848 68.868 -0.038 0.000 1.118 500 T HN -0.013 8.117 8.240 -0.183 0.000 0.497 501 F N -2.363 117.711 119.950 0.206 0.000 2.665 501 F HA 0.390 5.141 4.527 0.374 0.000 0.308 501 F C -2.904 173.080 175.800 0.307 0.000 1.112 501 F CA -1.046 57.173 58.000 0.366 0.000 0.972 501 F CB 1.633 40.997 39.000 0.607 0.000 1.295 501 F HN 0.231 8.395 8.300 -0.227 0.000 0.440 502 S N 2.059 118.042 115.700 0.472 0.000 2.474 502 S HA 0.655 5.466 4.470 0.207 -0.216 0.321 502 S C -1.163 173.741 174.600 0.507 0.000 1.080 502 S CA -0.247 58.153 58.200 0.335 0.000 1.106 502 S CB 1.269 64.598 63.200 0.214 0.000 0.984 502 S HN 0.517 9.173 8.310 0.576 0.000 0.464 503 W N 8.113 129.556 121.300 0.237 0.000 2.520 503 W HA 0.259 5.079 4.660 0.268 0.000 0.323 503 W C -2.485 174.116 176.519 0.136 0.000 1.062 503 W CA -0.686 56.767 57.345 0.180 0.000 1.215 503 W CB 2.506 31.990 29.460 0.040 0.000 1.340 503 W HN 1.034 9.510 8.180 0.494 0.000 0.516 504 T N 9.861 124.214 114.554 -0.334 0.000 2.893 504 T HA 0.585 4.865 4.350 -0.467 -0.210 0.324 504 T C -2.073 172.151 174.700 -0.794 0.000 1.082 504 T CA -2.893 58.918 62.100 -0.482 0.000 0.983 504 T CB 0.637 69.408 68.868 -0.163 0.000 1.005 504 T HN 0.165 8.399 8.240 -0.010 0.000 0.475 505 P HA 0.232 4.190 4.420 -0.770 0.000 0.273 505 P C 0.270 177.337 177.300 -0.390 0.000 1.428 505 P CA -0.450 62.111 63.100 -0.898 0.000 0.995 505 P CB 0.040 31.072 31.700 -1.113 0.000 1.286 506 T N 0.032 114.450 114.554 -0.226 0.000 3.023 506 T HA -0.310 3.974 4.350 -0.111 0.000 0.266 506 T C -0.469 174.207 174.700 -0.040 0.000 1.093 506 T CA 1.964 64.002 62.100 -0.104 0.000 1.129 506 T CB 0.290 69.128 68.868 -0.050 0.000 0.899 506 T HN -0.011 8.104 8.240 -0.209 0.000 0.491 507 Q N 0.944 120.738 119.800 -0.011 0.000 2.282 507 Q HA 0.144 4.530 4.340 0.076 0.000 0.260 507 Q C -0.870 175.240 176.000 0.185 0.000 0.964 507 Q CA -1.020 54.843 55.803 0.101 0.000 0.880 507 Q CB 1.742 30.590 28.738 0.184 0.000 1.286 507 Q HN -0.547 7.654 8.270 -0.065 0.030 0.445 508 E N 4.662 124.963 120.200 0.169 0.000 2.301 508 E HA -0.085 4.384 4.350 0.198 0.000 0.275 508 E C -1.066 175.670 176.600 0.227 0.000 1.030 508 E CA -0.368 56.142 56.400 0.184 0.000 0.852 508 E CB 0.104 29.860 29.700 0.094 0.000 1.060 508 E HN 0.324 8.758 8.360 0.123 0.000 0.401 509 G N 1.221 110.168 108.800 0.246 0.000 2.369 509 G HA2 -0.133 3.844 3.960 0.029 0.000 0.293 509 G HA3 -0.133 3.785 3.960 -0.070 0.000 0.293 509 G C -2.497 172.427 174.900 0.039 0.000 1.301 509 G CA -0.499 44.638 45.100 0.061 0.000 0.913 509 G HN 0.053 8.394 8.290 0.271 0.111 0.540 510 M N 0.478 119.986 119.600 -0.153 0.000 2.144 510 M HA 0.240 4.917 4.480 0.122 -0.123 0.356 510 M C -0.847 175.298 176.300 -0.257 0.000 1.217 510 M CA 0.376 55.635 55.300 -0.069 0.000 1.087 510 M CB 1.172 33.742 32.600 -0.049 0.000 1.609 510 M HN 0.029 8.205 8.290 -0.191 0.000 0.467 511 Y N 2.398 122.772 120.300 0.124 0.000 2.376 511 Y HA 0.210 4.928 4.550 0.066 -0.128 0.340 511 Y C -1.594 174.311 175.900 0.008 0.000 0.965 511 Y CA -1.131 57.024 58.100 0.093 0.000 1.078 511 Y CB 3.010 41.590 38.460 0.200 0.000 1.193 511 Y HN 0.734 9.248 8.280 0.389 0.000 0.452 512 R N 4.162 124.714 120.500 0.087 0.000 2.229 512 R HA 0.433 4.910 4.340 0.021 -0.125 0.328 512 R C -1.441 174.852 176.300 -0.011 0.000 1.009 512 R CA -1.035 55.080 56.100 0.026 0.000 0.864 512 R CB 1.686 31.991 30.300 0.008 0.000 1.085 512 R HN 0.738 9.433 8.270 0.078 -0.378 0.453 513 I N 7.614 128.171 120.570 -0.021 0.000 2.312 513 I HA 0.512 4.775 4.170 -0.149 -0.182 0.290 513 I C -1.490 174.648 176.117 0.035 0.000 1.008 513 I CA -0.826 60.425 61.300 -0.081 0.000 1.226 513 I CB 0.580 38.458 38.000 -0.204 0.000 1.371 513 I HN 0.849 9.081 8.210 0.037 0.000 0.468 514 N N 7.318 126.043 118.700 0.041 0.000 2.335 514 N HA 0.816 5.791 4.740 0.098 -0.177 0.304 514 N C -1.824 173.756 175.510 0.117 0.000 1.135 514 N CA -0.993 52.111 53.050 0.091 0.000 0.817 514 N CB 4.038 42.577 38.487 0.086 0.000 1.294 514 N HN 0.819 9.213 8.380 0.024 0.000 0.497 515 A N 0.570 123.464 122.820 0.123 0.000 2.356 515 A HA 1.124 5.757 4.320 0.157 -0.219 0.310 515 A C -1.688 175.979 177.584 0.139 0.000 1.075 515 A CA -1.881 50.239 52.037 0.139 0.000 0.746 515 A CB 3.336 22.409 19.000 0.123 0.000 1.221 515 A HN 0.573 8.789 8.150 0.110 0.000 0.443 516 T N 1.029 115.685 114.554 0.170 0.000 2.876 516 T HA 1.018 5.642 4.350 0.100 -0.214 0.289 516 T C -1.292 173.485 174.700 0.128 0.000 1.014 516 T CA -2.420 59.761 62.100 0.135 0.000 0.986 516 T CB 3.344 72.293 68.868 0.134 0.000 1.021 516 T HN 0.607 8.971 8.240 0.207 0.000 0.458 517 V N 3.343 123.314 119.914 0.094 0.000 2.628 517 V HA 0.655 5.082 4.120 0.100 -0.247 0.306 517 V C -1.063 175.072 176.094 0.070 0.000 1.045 517 V CA -2.722 59.630 62.300 0.086 0.000 0.905 517 V CB 2.772 34.639 31.823 0.074 0.000 0.997 517 V HN -0.284 7.954 8.190 0.080 0.000 0.436 518 D N 4.673 125.113 120.400 0.067 0.000 2.689 518 D HA -0.394 4.278 4.640 0.053 0.000 0.237 518 D C 0.764 177.092 176.300 0.048 0.000 1.148 518 D CA 1.473 55.505 54.000 0.054 0.000 0.656 518 D CB -0.339 40.490 40.800 0.048 0.000 1.050 518 D HN 0.319 8.734 8.370 0.074 0.000 0.426 519 E N -1.797 118.436 120.200 0.055 0.000 2.219 519 E HA -0.374 3.995 4.350 0.032 0.000 0.198 519 E C 0.552 177.170 176.600 0.029 0.000 0.998 519 E CA 2.271 58.696 56.400 0.041 0.000 0.818 519 E CB -0.204 29.528 29.700 0.054 0.000 0.741 519 E HN 0.547 8.949 8.360 0.070 0.000 0.477 520 E N -4.090 116.130 120.200 0.033 0.000 2.338 520 E HA -0.174 4.189 4.350 0.021 0.000 0.197 520 E C -0.438 176.175 176.600 0.023 0.000 1.007 520 E CA -0.332 56.083 56.400 0.025 0.000 0.849 520 E CB -0.725 28.991 29.700 0.026 0.000 0.774 520 E HN -0.013 8.332 8.360 0.040 0.039 0.506 521 N N -2.125 116.591 118.700 0.026 0.000 2.708 521 N HA -0.297 4.541 4.740 0.030 -0.080 0.255 521 N C 0.308 175.835 175.510 0.029 0.000 1.046 521 N CA 0.675 53.741 53.050 0.027 0.000 0.715 521 N CB -0.705 37.794 38.487 0.020 0.000 0.895 521 N HN -0.058 8.154 8.380 0.030 0.186 0.545 522 T N -4.205 110.367 114.554 0.031 0.000 2.937 522 T HA -0.178 4.187 4.350 0.026 0.000 0.260 522 T C -0.249 174.472 174.700 0.036 0.000 1.051 522 T CA 1.759 63.877 62.100 0.029 0.000 1.141 522 T CB 0.929 69.812 68.868 0.027 0.000 0.879 522 T HN 0.032 8.742 8.240 0.033 -0.450 0.459 523 V N 1.938 121.878 119.914 0.044 0.000 2.628 523 V HA 0.113 4.267 4.120 0.056 0.000 0.306 523 V C -1.482 174.660 176.094 0.081 0.000 1.045 523 V CA -1.787 60.548 62.300 0.058 0.000 0.905 523 V CB 2.278 34.133 31.823 0.053 0.000 0.997 523 V HN -0.716 7.726 8.190 0.043 -0.226 0.436 524 V N 8.072 128.059 119.914 0.122 0.000 2.408 524 V HA -0.003 4.172 4.120 0.092 0.000 0.267 524 V C -0.923 175.299 176.094 0.213 0.000 1.047 524 V CA -0.157 62.233 62.300 0.150 0.000 0.937 524 V CB 0.010 31.949 31.823 0.192 0.000 0.999 524 V HN 0.262 8.528 8.190 0.126 0.000 0.472 525 E N 4.129 124.399 120.200 0.117 0.000 2.316 525 E HA 0.300 4.836 4.350 0.201 -0.066 0.258 525 E C -0.851 175.766 176.600 0.029 0.000 0.952 525 E CA -1.792 54.676 56.400 0.114 0.000 0.818 525 E CB 2.599 32.346 29.700 0.079 0.000 1.260 525 E HN -0.127 8.275 8.360 0.070 0.000 0.416 526 L N -1.593 119.650 121.223 0.034 0.000 2.131 526 L HA -0.093 4.189 4.340 -0.096 0.000 0.206 526 L C 0.799 177.655 176.870 -0.023 0.000 1.087 526 L CA 1.438 56.264 54.840 -0.023 0.000 0.767 526 L CB 0.599 42.667 42.059 0.015 0.000 0.917 526 L HN 0.175 8.451 8.230 0.077 0.000 0.441 527 N N -2.145 116.556 118.700 0.002 0.000 2.442 527 N HA 0.125 4.859 4.740 -0.010 0.000 0.274 527 N C -0.439 175.075 175.510 0.007 0.000 1.002 527 N CA -0.786 52.265 53.050 0.001 0.000 0.910 527 N CB 1.011 39.503 38.487 0.008 0.000 1.244 527 N HN -0.598 7.935 8.380 0.019 -0.141 0.492 528 E N 6.168 126.368 120.200 -0.000 0.000 2.299 528 E HA -0.089 4.356 4.350 0.010 -0.089 0.193 528 E C 0.532 177.136 176.600 0.008 0.000 0.998 528 E CA 1.519 57.921 56.400 0.004 0.000 0.851 528 E CB 0.416 30.113 29.700 -0.004 0.000 0.795 528 E HN 0.571 8.927 8.360 -0.008 0.000 0.492 529 N N -1.125 117.579 118.700 0.007 0.000 2.336 529 N HA -0.026 4.719 4.740 0.009 0.000 0.189 529 N C 1.156 176.676 175.510 0.017 0.000 1.113 529 N CA 0.892 53.948 53.050 0.010 0.000 0.858 529 N CB 0.458 38.949 38.487 0.006 0.000 0.970 529 N HN 0.024 8.645 8.380 0.004 -0.239 0.471 530 N N -0.740 117.972 118.700 0.020 0.000 2.422 530 N HA -0.076 4.679 4.740 0.026 0.000 0.181 530 N C -0.166 175.364 175.510 0.034 0.000 1.080 530 N CA 0.562 53.627 53.050 0.026 0.000 0.893 530 N CB 0.272 38.774 38.487 0.025 0.000 0.973 530 N HN -0.430 7.964 8.380 0.017 -0.004 0.456 531 N N -1.314 117.406 118.700 0.034 0.000 2.398 531 N HA -0.067 4.701 4.740 0.046 0.000 0.188 531 N C -1.458 174.081 175.510 0.049 0.000 1.122 531 N CA 1.436 54.511 53.050 0.042 0.000 0.866 531 N CB 0.665 39.176 38.487 0.039 0.000 0.970 531 N HN -0.408 7.928 8.380 0.028 0.061 0.462 532 V N -1.696 118.244 119.914 0.044 0.000 2.656 532 V HA 0.591 4.937 4.120 0.060 -0.190 0.307 532 V C -1.333 174.795 176.094 0.057 0.000 1.051 532 V CA -1.486 60.844 62.300 0.049 0.000 0.893 532 V CB 3.046 34.889 31.823 0.033 0.000 0.999 532 V HN -0.974 7.159 8.190 0.038 0.080 0.426 533 A N 8.087 130.951 122.820 0.072 0.000 2.386 533 A HA 0.481 4.847 4.320 0.077 0.000 0.311 533 A C -1.821 175.823 177.584 0.099 0.000 1.068 533 A CA -1.186 50.902 52.037 0.085 0.000 0.743 533 A CB 3.144 22.199 19.000 0.092 0.000 1.258 533 A HN 0.826 9.023 8.150 0.079 0.000 0.429 534 T N 3.784 118.406 114.554 0.113 0.000 2.847 534 T HA 0.320 4.737 4.350 0.112 0.000 0.291 534 T C -1.717 173.100 174.700 0.195 0.000 0.998 534 T CA 0.091 62.262 62.100 0.118 0.000 0.967 534 T CB 1.269 70.177 68.868 0.066 0.000 0.954 534 T HN 0.207 8.514 8.240 0.111 0.000 0.441 535 F N 7.999 127.963 119.950 0.023 0.000 2.507 535 F HA 0.242 4.799 4.527 0.049 0.000 0.328 535 F C -2.789 173.031 175.800 0.034 0.000 1.136 535 F CA -1.244 56.779 58.000 0.039 0.000 0.930 535 F CB 4.088 43.121 39.000 0.054 0.000 1.166 535 F HN 0.872 9.309 8.300 0.229 0.000 0.436 536 D N 8.517 128.649 120.400 -0.446 0.000 2.280 536 D HA 0.148 4.718 4.640 -0.116 0.000 0.243 536 D C -1.354 174.747 176.300 -0.331 0.000 1.129 536 D CA 0.083 53.916 54.000 -0.278 0.000 0.848 536 D CB 1.164 41.849 40.800 -0.193 0.000 1.107 536 D HN 0.175 8.183 8.370 -0.603 0.000 0.471 537 V N 4.327 124.218 119.914 -0.037 0.000 2.581 537 V HA 0.316 4.715 4.120 0.074 -0.234 0.303 537 V C -1.233 174.983 176.094 0.203 0.000 1.041 537 V CA -2.253 60.138 62.300 0.151 0.000 0.907 537 V CB 2.837 34.908 31.823 0.414 0.000 0.994 537 V HN 0.628 8.836 8.190 0.031 0.000 0.442 538 S N 4.703 120.514 115.700 0.186 0.000 2.474 538 S HA 0.278 4.851 4.470 0.172 0.000 0.321 538 S C -1.436 173.284 174.600 0.200 0.000 1.080 538 S CA -1.603 56.697 58.200 0.166 0.000 1.106 538 S CB 0.532 63.783 63.200 0.085 0.000 0.984 538 S HN 0.699 9.004 8.310 0.172 0.108 0.464 539 V N 9.556 129.622 119.914 0.253 0.000 2.383 539 V HA 0.697 5.137 4.120 0.134 -0.239 0.275 539 V C -0.307 175.864 176.094 0.129 0.000 1.036 539 V CA -0.884 61.532 62.300 0.193 0.000 0.889 539 V CB 0.515 32.486 31.823 0.247 0.000 0.985 539 V HN 0.678 8.951 8.190 0.310 0.102 0.459 540 V N 4.463 124.422 119.914 0.075 0.000 3.046 540 V HA 0.506 4.662 4.120 0.060 0.000 0.316 540 V C -0.586 175.527 176.094 0.031 0.000 1.104 540 V CA -2.757 59.575 62.300 0.052 0.000 1.006 540 V CB 3.037 34.884 31.823 0.041 0.000 1.058 540 V HN 0.713 8.939 8.190 0.060 0.000 0.440 541 L N -0.756 120.483 121.223 0.026 0.000 2.179 541 L HA -0.143 4.204 4.340 0.013 0.000 0.208 541 L C 0.278 177.153 176.870 0.008 0.000 1.096 541 L CA 1.530 56.380 54.840 0.016 0.000 0.779 541 L CB -0.644 41.425 42.059 0.017 0.000 0.922 541 L HN 0.322 8.569 8.230 0.029 0.000 0.443 542 E N 0.000 120.206 120.200 0.010 0.000 2.725 542 E HA 0.000 4.353 4.350 0.005 0.000 0.291 542 E CA 0.000 56.404 56.400 0.006 0.000 0.976 542 E CB 0.000 29.705 29.700 0.009 0.000 0.812 542 E HN 0.000 8.369 8.360 0.015 0.000 0.440