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 1ylb_1_B DATA FIRST_RESID 1 DATA SEQUENCE VEVLLGGGDG SLAFLPGDFS VASGEEIVFK NNAGFPHNVV FDEDEIPSGV DATA SEQUENCE DAAKISMSEE DLLNAPGETY KVTLTEKGTY KFYCSPHQGA GMVGKVTVN 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 1 V HA 0.000 4.027 4.120 -0.156 0.000 0.244 1 V C 0.000 175.970 176.094 -0.206 0.000 1.182 1 V CA 0.000 62.198 62.300 -0.170 0.000 1.235 1 V CB 0.000 31.610 31.823 -0.356 0.000 1.184 2 E N 5.827 125.920 120.200 -0.178 0.000 2.028 2 E HA 0.522 4.993 4.350 -0.145 -0.208 0.266 2 E C -0.270 176.269 176.600 -0.101 0.000 0.962 2 E CA -1.685 54.640 56.400 -0.125 0.000 0.784 2 E CB -0.104 29.559 29.700 -0.062 0.000 1.114 2 E HN 0.097 8.357 8.360 -0.166 0.000 0.414 3 V N 2.086 121.949 119.914 -0.085 0.000 2.421 3 V HA -0.192 4.007 4.120 -0.112 -0.146 0.271 3 V C -0.924 175.346 176.094 0.294 0.000 1.031 3 V CA -0.176 62.137 62.300 0.022 0.000 1.032 3 V CB -0.023 31.792 31.823 -0.013 0.000 1.009 3 V HN 0.771 8.897 8.190 -0.106 0.000 0.477 4 L N 9.036 130.401 121.223 0.236 0.000 2.312 4 L HA 0.229 4.792 4.340 0.175 -0.118 0.287 4 L C -1.066 175.934 176.870 0.215 0.000 1.091 4 L CA -1.132 53.826 54.840 0.198 0.000 0.846 4 L CB 0.375 42.492 42.059 0.096 0.000 1.219 4 L HN 0.525 8.734 8.230 0.123 0.094 0.439 5 L N 8.290 129.579 121.223 0.110 0.000 2.515 5 L HA -0.144 3.920 4.340 -0.461 0.000 0.281 5 L C -0.761 175.904 176.870 -0.342 0.000 1.131 5 L CA 0.790 55.458 54.840 -0.286 0.000 0.905 5 L CB -1.122 40.695 42.059 -0.403 0.000 1.246 5 L HN 0.989 9.324 8.230 0.175 0.000 0.463 6 G N 3.042 111.663 108.800 -0.298 0.000 2.330 6 G HA2 -0.247 3.556 3.960 -0.263 0.000 0.125 6 G HA3 -0.247 3.595 3.960 -0.197 0.000 0.125 6 G C -0.120 174.719 174.900 -0.102 0.000 1.060 6 G CA -0.419 44.545 45.100 -0.225 0.000 0.743 6 G HN 0.909 9.052 8.290 -0.244 0.000 0.480 7 G N 0.455 109.215 108.800 -0.067 0.000 2.689 7 G HA2 -0.464 3.496 3.960 -0.001 0.000 0.298 7 G HA3 -0.464 3.487 3.960 -0.016 0.000 0.298 7 G C -0.238 174.643 174.900 -0.030 0.000 0.527 7 G CA 1.019 46.104 45.100 -0.025 0.000 1.247 7 G HN 0.274 8.406 8.290 -0.082 0.110 0.232 8 G N 4.415 113.203 108.800 -0.020 0.000 2.187 8 G HA2 -0.420 3.535 3.960 -0.008 0.000 0.261 8 G HA3 -0.420 3.530 3.960 -0.016 0.000 0.261 8 G C 0.170 175.049 174.900 -0.035 0.000 1.000 8 G CA 0.609 45.698 45.100 -0.019 0.000 0.718 8 G HN 0.139 8.425 8.290 -0.007 0.000 0.519 9 D N -0.843 119.522 120.400 -0.058 0.000 2.845 9 D HA -0.340 4.230 4.640 -0.117 0.000 0.167 9 D C 0.404 176.655 176.300 -0.081 0.000 1.672 9 D CA 2.574 56.522 54.000 -0.086 0.000 1.924 9 D CB -0.989 39.763 40.800 -0.079 0.000 1.372 9 D HN 0.513 8.686 8.370 -0.061 0.161 0.423 10 G N -2.462 106.304 108.800 -0.058 0.000 2.985 10 G HA2 -0.009 3.917 3.960 -0.056 0.000 0.209 10 G HA3 -0.009 3.928 3.960 -0.039 0.000 0.209 10 G C 0.152 175.023 174.900 -0.048 0.000 1.165 10 G CA 0.062 45.132 45.100 -0.050 0.000 0.776 10 G HN -0.161 7.987 8.290 -0.046 0.114 0.541 11 S N 0.897 116.564 115.700 -0.054 0.000 2.789 11 S HA 0.150 4.590 4.470 -0.051 0.000 0.286 11 S C -1.221 173.333 174.600 -0.077 0.000 1.153 11 S CA -0.556 57.613 58.200 -0.052 0.000 1.084 11 S CB 2.153 65.335 63.200 -0.030 0.000 1.036 11 S HN -0.365 7.850 8.310 -0.059 0.059 0.484 12 L N 8.083 129.246 121.223 -0.099 0.000 2.388 12 L HA -0.157 4.083 4.340 -0.167 0.000 0.252 12 L C -2.200 174.591 176.870 -0.132 0.000 1.357 12 L CA 0.197 54.948 54.840 -0.148 0.000 1.214 12 L CB -1.894 40.051 42.059 -0.191 0.000 1.392 12 L HN 0.624 8.801 8.230 -0.089 0.000 0.432 13 A N 1.347 124.090 122.820 -0.129 0.000 2.588 13 A HA 0.386 4.656 4.320 -0.083 0.000 0.290 13 A C -1.770 175.774 177.584 -0.068 0.000 1.136 13 A CA -0.765 51.227 52.037 -0.075 0.000 0.681 13 A CB 2.869 21.868 19.000 -0.001 0.000 1.282 13 A HN -0.039 7.992 8.150 -0.128 0.042 0.421 14 F N -1.782 118.139 119.950 -0.048 0.000 2.378 14 F HA 0.544 5.258 4.527 -0.040 -0.211 0.319 14 F C 0.539 176.324 175.800 -0.026 0.000 1.155 14 F CA 0.465 58.446 58.000 -0.031 0.000 1.157 14 F CB 1.784 40.783 39.000 -0.001 0.000 1.252 14 F HN 0.294 8.747 8.300 0.256 0.000 0.550 15 L N 1.163 122.519 121.223 0.221 0.000 2.404 15 L HA 0.435 4.815 4.340 0.067 0.000 0.272 15 L C -2.138 174.725 176.870 -0.011 0.000 0.980 15 L CA -2.949 51.938 54.840 0.079 0.000 0.836 15 L CB 2.881 44.965 42.059 0.042 0.000 1.238 15 L HN 0.162 8.470 8.230 0.294 0.099 0.408 16 P HA 0.152 4.562 4.420 -0.016 0.000 0.274 16 P C -0.676 176.614 177.300 -0.017 0.000 1.246 16 P CA -0.333 62.727 63.100 -0.068 0.000 0.795 16 P CB 1.453 33.077 31.700 -0.126 0.000 1.006 17 G N -3.706 105.123 108.800 0.048 0.000 2.921 17 G HA2 -0.030 3.972 3.960 0.069 0.000 0.213 17 G HA3 -0.030 3.985 3.960 0.092 0.000 0.213 17 G C -1.744 173.205 174.900 0.083 0.000 1.143 17 G CA 0.167 45.311 45.100 0.073 0.000 0.764 17 G HN 0.244 8.563 8.290 0.048 0.000 0.542 18 D N -0.407 120.064 120.400 0.118 0.000 2.936 18 D HA 0.630 5.583 4.640 0.193 -0.197 0.238 18 D C -1.864 174.602 176.300 0.276 0.000 1.248 18 D CA -0.974 53.129 54.000 0.173 0.000 0.903 18 D CB 2.121 42.988 40.800 0.112 0.000 1.544 18 D HN -0.610 7.818 8.370 0.096 0.000 0.543 19 F N 3.307 123.280 119.950 0.037 0.000 2.789 19 F HA 0.495 5.033 4.527 0.018 0.000 0.319 19 F C -2.645 173.174 175.800 0.032 0.000 1.168 19 F CA -1.683 56.331 58.000 0.023 0.000 0.934 19 F CB 2.981 41.982 39.000 0.001 0.000 1.375 19 F HN 0.621 9.132 8.300 0.352 0.000 0.480 20 S N 0.596 116.269 115.700 -0.045 0.000 2.599 20 S HA 0.713 5.121 4.470 -0.346 -0.146 0.287 20 S C -1.675 172.754 174.600 -0.284 0.000 1.105 20 S CA -0.978 57.082 58.200 -0.233 0.000 0.899 20 S CB 2.899 66.066 63.200 -0.054 0.000 1.100 20 S HN -0.071 8.389 8.310 0.250 0.000 0.482 21 V N -4.555 115.190 119.914 -0.281 0.000 3.181 21 V HA 0.617 4.677 4.120 -0.100 0.000 0.308 21 V C -2.223 173.804 176.094 -0.111 0.000 1.214 21 V CA -2.386 59.796 62.300 -0.196 0.000 1.053 21 V CB 3.687 35.328 31.823 -0.304 0.000 1.069 21 V HN 0.806 8.850 8.190 -0.243 0.000 0.441 22 A N -0.812 121.962 122.820 -0.077 0.000 2.269 22 A HA 0.467 4.760 4.320 -0.046 0.000 0.319 22 A C -0.632 176.914 177.584 -0.064 0.000 1.110 22 A CA -1.952 50.052 52.037 -0.055 0.000 0.847 22 A CB 1.428 20.406 19.000 -0.037 0.000 1.161 22 A HN 0.111 8.220 8.150 -0.067 0.000 0.497 23 S N 0.685 116.358 115.700 -0.045 0.000 2.531 23 S HA -0.418 4.018 4.470 -0.056 0.000 0.279 23 S C 1.524 176.094 174.600 -0.050 0.000 1.305 23 S CA 1.001 59.174 58.200 -0.044 0.000 1.058 23 S CB 0.010 63.197 63.200 -0.023 0.000 0.899 23 S HN 0.353 8.643 8.310 -0.033 0.000 0.493 24 G N 6.958 115.719 108.800 -0.064 0.000 2.175 24 G HA2 -0.420 3.502 3.960 -0.064 0.000 0.244 24 G HA3 -0.420 3.511 3.960 -0.049 0.000 0.244 24 G C -0.423 174.435 174.900 -0.071 0.000 0.982 24 G CA -0.071 44.992 45.100 -0.062 0.000 0.641 24 G HN 0.927 9.064 8.290 -0.078 0.106 0.527 25 E N 0.426 120.576 120.200 -0.083 0.000 2.351 25 E HA 0.085 4.392 4.350 -0.072 0.000 0.255 25 E C -1.661 174.868 176.600 -0.118 0.000 1.188 25 E CA -1.326 55.022 56.400 -0.086 0.000 0.940 25 E CB 1.270 30.925 29.700 -0.076 0.000 1.094 25 E HN -0.592 7.656 8.360 -0.090 0.058 0.474 26 E N 0.141 120.268 120.200 -0.120 0.000 2.176 26 E HA 0.580 5.013 4.350 -0.193 -0.199 0.267 26 E C -0.401 176.075 176.600 -0.208 0.000 0.893 26 E CA -1.620 54.678 56.400 -0.169 0.000 0.761 26 E CB 2.004 31.614 29.700 -0.149 0.000 1.133 26 E HN 0.167 8.470 8.360 -0.095 0.000 0.409 27 I N 6.569 126.941 120.570 -0.331 0.000 2.365 27 I HA 0.023 4.032 4.170 -0.269 0.000 0.291 27 I C -1.041 174.611 176.117 -0.775 0.000 1.004 27 I CA -0.239 60.768 61.300 -0.489 0.000 1.311 27 I CB 1.537 39.177 38.000 -0.599 0.000 1.401 27 I HN 0.916 8.914 8.210 -0.354 0.000 0.491 28 V N 6.714 126.275 119.914 -0.588 0.000 2.334 28 V HA 0.265 4.208 4.120 -0.495 -0.120 0.281 28 V C -1.179 174.714 176.094 -0.334 0.000 1.016 28 V CA -0.999 61.031 62.300 -0.450 0.000 0.832 28 V CB 0.961 32.665 31.823 -0.200 0.000 0.999 28 V HN 0.302 8.248 8.190 -0.406 0.000 0.439 29 F N 7.722 127.728 119.950 0.092 0.000 2.411 29 F HA 0.483 5.328 4.527 0.262 -0.161 0.355 29 F C -0.897 175.028 175.800 0.208 0.000 1.117 29 F CA -1.741 56.401 58.000 0.237 0.000 1.139 29 F CB 0.526 39.760 39.000 0.390 0.000 1.120 29 F HN 0.959 9.170 8.300 -0.148 0.000 0.493 30 K N 1.478 122.079 120.400 0.336 0.000 2.435 30 K HA 0.607 5.185 4.320 0.231 -0.120 0.251 30 K C -1.092 175.628 176.600 0.200 0.000 0.954 30 K CA -2.155 54.266 56.287 0.223 0.000 0.820 30 K CB 3.736 36.317 32.500 0.136 0.000 1.292 30 K HN 0.598 9.059 8.250 0.351 0.000 0.436 31 N N 0.347 119.156 118.700 0.181 0.000 2.424 31 N HA -0.009 4.950 4.740 0.205 -0.096 0.257 31 N C -0.472 175.182 175.510 0.239 0.000 1.250 31 N CA 0.831 54.023 53.050 0.236 0.000 0.946 31 N CB 0.947 39.580 38.487 0.243 0.000 1.175 31 N HN -0.284 8.186 8.380 0.151 0.000 0.477 32 N N 0.699 119.582 118.700 0.305 0.000 2.354 32 N HA 0.061 4.949 4.740 0.246 0.000 0.253 32 N C -1.376 174.308 175.510 0.290 0.000 1.096 32 N CA 0.571 53.770 53.050 0.250 0.000 0.820 32 N CB 3.387 41.931 38.487 0.096 0.000 1.610 32 N HN 0.321 8.861 8.380 0.266 0.000 0.501 33 A N -2.872 119.969 122.820 0.034 0.000 2.581 33 A HA 0.364 4.298 4.320 -0.644 0.000 0.290 33 A C -1.353 175.773 177.584 -0.764 0.000 1.119 33 A CA -0.381 51.380 52.037 -0.461 0.000 0.670 33 A CB 1.841 20.724 19.000 -0.194 0.000 1.280 33 A HN -0.769 7.418 8.150 0.061 0.000 0.425 34 G N -2.852 105.448 108.800 -0.833 0.000 2.198 34 G HA2 -0.350 3.374 3.960 -0.394 0.000 0.260 34 G HA3 -0.350 3.458 3.960 -0.253 0.000 0.260 34 G C -0.874 173.733 174.900 -0.490 0.000 1.025 34 G CA 0.280 45.098 45.100 -0.471 0.000 0.769 34 G HN 0.374 8.214 8.290 -0.750 0.000 0.507 35 F N -1.115 118.815 119.950 -0.034 0.000 2.586 35 F HA -0.017 4.344 4.527 -0.276 0.000 0.335 35 F C -0.329 175.353 175.800 -0.197 0.000 1.210 35 F CA -2.863 55.051 58.000 -0.144 0.000 1.359 35 F CB -0.687 38.306 39.000 -0.011 0.000 1.142 35 F HN -0.498 6.735 8.300 -1.778 0.000 0.606 36 P HA 0.273 4.945 4.420 0.225 -0.117 0.281 36 P C -2.041 175.096 177.300 -0.273 0.000 1.281 36 P CA -0.620 62.483 63.100 0.005 0.000 0.811 36 P CB 2.074 33.783 31.700 0.014 0.000 1.154 37 H N -3.895 115.270 119.070 0.157 0.000 2.943 37 H HA 0.462 5.053 4.556 0.059 0.000 0.323 37 H C -1.307 174.041 175.328 0.033 0.000 1.296 37 H CA -0.575 55.529 56.048 0.093 0.000 1.155 37 H CB 5.184 35.011 29.762 0.109 0.000 1.882 37 H HN 0.311 8.715 8.280 0.207 0.000 0.553 38 N N -2.519 116.269 118.700 0.147 0.000 3.277 38 N HA 0.171 4.943 4.740 0.054 0.000 0.278 38 N C -2.303 173.226 175.510 0.031 0.000 1.544 38 N CA -0.950 52.127 53.050 0.046 0.000 0.869 38 N CB 2.332 40.805 38.487 -0.023 0.000 1.584 38 N HN -0.088 8.387 8.380 0.158 0.000 0.564 39 V N -1.929 117.969 119.914 -0.027 0.000 2.588 39 V HA 0.234 4.527 4.120 0.050 -0.143 0.304 39 V C -1.975 174.141 176.094 0.036 0.000 1.042 39 V CA -1.313 60.973 62.300 -0.024 0.000 0.877 39 V CB 3.195 34.825 31.823 -0.322 0.000 0.996 39 V HN -0.286 7.839 8.190 -0.108 0.000 0.425 40 V N 6.224 126.209 119.914 0.117 0.000 2.525 40 V HA 0.321 4.583 4.120 0.238 0.000 0.299 40 V C -1.756 174.400 176.094 0.104 0.000 1.034 40 V CA -1.762 60.662 62.300 0.206 0.000 0.863 40 V CB 2.238 34.233 31.823 0.286 0.000 0.999 40 V HN 1.076 9.345 8.190 0.133 0.000 0.423 41 F N 7.108 127.129 119.950 0.117 0.000 2.443 41 F HA 0.004 4.718 4.527 0.065 -0.148 0.353 41 F C 0.196 175.939 175.800 -0.095 0.000 1.101 41 F CA 1.000 59.040 58.000 0.067 0.000 1.226 41 F CB 1.072 40.186 39.000 0.189 0.000 1.140 41 F HN 0.768 9.411 8.300 0.570 0.000 0.557 42 D N 2.157 122.450 120.400 -0.178 0.000 2.344 42 D HA 0.004 4.544 4.640 -0.168 0.000 0.253 42 D C 1.105 177.420 176.300 0.024 0.000 1.255 42 D CA -0.793 53.067 54.000 -0.233 0.000 0.894 42 D CB 0.698 41.202 40.800 -0.493 0.000 1.067 42 D HN 0.129 8.361 8.370 -0.230 0.000 0.492 43 E N 6.019 126.270 120.200 0.086 0.000 2.396 43 E HA -0.290 4.114 4.350 0.089 0.000 0.200 43 E C -0.157 176.476 176.600 0.055 0.000 1.023 43 E CA 2.234 58.684 56.400 0.083 0.000 0.857 43 E CB -0.467 29.285 29.700 0.087 0.000 0.775 43 E HN 0.253 8.684 8.360 0.117 0.000 0.525 44 D N -1.896 118.534 120.400 0.051 0.000 2.389 44 D HA 0.109 4.767 4.640 0.030 0.000 0.206 44 D C 0.511 176.822 176.300 0.018 0.000 1.055 44 D CA 1.153 55.175 54.000 0.036 0.000 0.856 44 D CB 1.024 41.854 40.800 0.049 0.000 0.957 44 D HN -0.528 7.800 8.370 0.060 0.078 0.509 45 E N -2.268 117.940 120.200 0.012 0.000 2.571 45 E HA 0.123 4.467 4.350 -0.010 0.000 0.222 45 E C 0.904 177.488 176.600 -0.027 0.000 0.904 45 E CA -0.331 56.066 56.400 -0.004 0.000 1.157 45 E CB 2.530 32.232 29.700 0.003 0.000 1.158 45 E HN -0.126 8.131 8.360 0.020 0.115 0.540 46 I N -0.931 119.634 120.570 -0.009 0.000 3.161 46 I HA -0.059 4.015 4.170 -0.159 0.000 0.284 46 I C -1.645 174.342 176.117 -0.216 0.000 1.252 46 I CA -1.018 60.222 61.300 -0.100 0.000 1.374 46 I CB -0.896 37.121 38.000 0.030 0.000 1.359 46 I HN -0.645 7.583 8.210 0.030 0.000 0.606 47 P HA 0.131 4.425 4.420 -0.211 0.000 0.274 47 P C 0.659 177.865 177.300 -0.157 0.000 1.256 47 P CA -0.813 62.114 63.100 -0.288 0.000 0.795 47 P CB 0.997 32.468 31.700 -0.382 0.000 1.038 48 S N 0.681 116.320 115.700 -0.102 0.000 2.436 48 S HA -0.169 4.271 4.470 -0.049 0.000 0.228 48 S C 1.741 176.314 174.600 -0.045 0.000 1.014 48 S CA 2.652 60.817 58.200 -0.058 0.000 0.950 48 S CB -0.222 62.952 63.200 -0.044 0.000 0.784 48 S HN 0.484 8.732 8.310 -0.103 0.000 0.504 49 G N 0.689 109.460 108.800 -0.049 0.000 3.155 49 G HA2 0.021 3.969 3.960 -0.021 0.000 0.213 49 G HA3 0.021 3.966 3.960 -0.025 0.000 0.213 49 G C -1.257 173.635 174.900 -0.015 0.000 1.196 49 G CA 0.018 45.102 45.100 -0.027 0.000 0.846 49 G HN 0.214 8.465 8.290 -0.065 0.000 0.516 50 V N -1.667 118.238 119.914 -0.015 0.000 3.206 50 V HA 0.204 4.325 4.120 0.001 0.000 0.305 50 V C -2.074 174.022 176.094 0.003 0.000 1.257 50 V CA -2.125 60.176 62.300 0.002 0.000 1.057 50 V CB 2.972 34.813 31.823 0.030 0.000 1.075 50 V HN -1.045 7.026 8.190 -0.028 0.102 0.443 51 D N 0.515 120.920 120.400 0.008 0.000 2.391 51 D HA 0.235 4.889 4.640 0.024 0.000 0.245 51 D C 0.311 176.627 176.300 0.026 0.000 1.069 51 D CA -1.248 52.764 54.000 0.020 0.000 0.831 51 D CB 1.485 42.297 40.800 0.020 0.000 1.204 51 D HN 0.056 8.428 8.370 0.003 0.000 0.503 52 A N 6.279 129.133 122.820 0.057 0.000 2.032 52 A HA -0.270 4.082 4.320 0.053 0.000 0.221 52 A C 1.023 178.660 177.584 0.088 0.000 1.165 52 A CA 2.616 54.709 52.037 0.094 0.000 0.645 52 A CB -0.232 18.869 19.000 0.170 0.000 0.807 52 A HN 0.651 8.839 8.150 0.063 0.000 0.453 53 A N -3.911 118.950 122.820 0.069 0.000 2.225 53 A HA -0.256 4.110 4.320 0.077 0.000 0.215 53 A C 1.161 178.779 177.584 0.057 0.000 1.164 53 A CA 1.904 53.979 52.037 0.064 0.000 0.710 53 A CB -0.400 18.629 19.000 0.048 0.000 0.780 53 A HN 0.230 8.816 8.150 0.059 -0.401 0.473 54 K N -5.087 115.335 120.400 0.038 0.000 2.367 54 K HA 0.075 4.425 4.320 0.050 0.000 0.194 54 K C 0.422 177.044 176.600 0.037 0.000 1.027 54 K CA 0.018 56.324 56.287 0.032 0.000 1.075 54 K CB 0.627 33.129 32.500 0.003 0.000 0.845 54 K HN -0.097 7.995 8.250 0.024 0.172 0.529 55 I N -10.017 110.568 120.570 0.025 0.000 4.770 55 I HA 0.357 4.585 4.170 0.097 0.000 0.327 55 I C 0.158 176.481 176.117 0.343 0.000 1.271 55 I CA -0.376 60.921 61.300 -0.004 0.000 1.320 55 I CB 2.476 40.142 38.000 -0.557 0.000 1.319 55 I HN -0.252 7.800 8.210 0.032 0.177 0.462 56 S N 2.574 118.485 115.700 0.352 0.000 2.600 56 S HA -0.066 4.803 4.470 0.465 -0.121 0.265 56 S C 0.078 174.743 174.600 0.109 0.000 1.325 56 S CA 1.365 59.769 58.200 0.339 0.000 1.002 56 S CB 1.040 64.385 63.200 0.242 0.000 0.921 56 S HN -0.248 8.087 8.310 0.221 0.107 0.554 57 M N 1.508 121.013 119.600 -0.157 0.000 2.157 57 M HA -0.050 4.163 4.480 -0.445 0.000 0.304 57 M C 0.384 176.615 176.300 -0.115 0.000 1.171 57 M CA 0.932 56.024 55.300 -0.346 0.000 1.157 57 M CB 1.140 33.445 32.600 -0.492 0.000 1.403 57 M HN 0.205 8.434 8.290 -0.102 0.000 0.473 58 S N 0.289 115.931 115.700 -0.097 0.000 2.593 58 S HA -0.000 4.462 4.470 -0.013 0.000 0.269 58 S C 0.947 175.524 174.600 -0.039 0.000 1.334 58 S CA -0.107 58.069 58.200 -0.040 0.000 1.015 58 S CB 0.757 63.940 63.200 -0.028 0.000 0.912 58 S HN 0.143 8.373 8.310 -0.133 0.000 0.541 59 E N 2.551 122.741 120.200 -0.018 0.000 2.204 59 E HA -0.286 4.054 4.350 -0.017 0.000 0.195 59 E C 0.367 176.949 176.600 -0.030 0.000 0.990 59 E CA 2.284 58.673 56.400 -0.018 0.000 0.821 59 E CB 0.095 29.791 29.700 -0.007 0.000 0.750 59 E HN 0.594 8.950 8.360 -0.007 0.000 0.477 60 E N -3.094 117.089 120.200 -0.028 0.000 2.558 60 E HA 0.102 4.433 4.350 -0.033 0.000 0.205 60 E C -1.308 175.274 176.600 -0.032 0.000 1.006 60 E CA -0.843 55.540 56.400 -0.029 0.000 0.961 60 E CB 0.185 29.873 29.700 -0.020 0.000 1.044 60 E HN -0.321 8.002 8.360 -0.024 0.023 0.465 61 D N 0.824 121.197 120.400 -0.044 0.000 2.373 61 D HA 0.155 4.776 4.640 -0.033 0.000 0.227 61 D C -1.417 174.847 176.300 -0.059 0.000 1.091 61 D CA -0.045 53.925 54.000 -0.051 0.000 0.840 61 D CB 0.344 41.102 40.800 -0.069 0.000 1.060 61 D HN -0.352 7.810 8.370 -0.051 0.178 0.502 62 L N 1.857 123.061 121.223 -0.031 0.000 2.393 62 L HA 0.118 4.511 4.340 -0.016 -0.062 0.260 62 L C -0.783 176.098 176.870 0.019 0.000 1.002 62 L CA -1.184 53.650 54.840 -0.011 0.000 0.818 62 L CB 3.695 45.744 42.059 -0.016 0.000 1.369 62 L HN 0.096 8.313 8.230 -0.021 0.000 0.412 63 L N 0.645 121.905 121.223 0.061 0.000 2.325 63 L HA 0.063 4.429 4.340 0.043 0.000 0.284 63 L C -0.953 175.949 176.870 0.053 0.000 1.089 63 L CA 0.167 55.050 54.840 0.072 0.000 0.836 63 L CB -0.892 41.251 42.059 0.140 0.000 1.184 63 L HN 0.882 9.062 8.230 0.083 0.100 0.444 64 N N 5.319 124.006 118.700 -0.021 0.000 2.273 64 N HA 0.077 4.851 4.740 0.056 0.000 0.192 64 N C -0.730 174.660 175.510 -0.200 0.000 1.132 64 N CA -0.102 52.930 53.050 -0.030 0.000 0.887 64 N CB 1.253 39.737 38.487 -0.004 0.000 1.048 64 N HN 0.708 9.405 8.380 -0.034 -0.337 0.490 65 A N 0.953 123.584 122.820 -0.315 0.000 2.288 65 A HA 0.559 4.552 4.320 -0.546 0.000 0.328 65 A C -1.486 175.592 177.584 -0.844 0.000 1.123 65 A CA -2.512 49.224 52.037 -0.502 0.000 0.861 65 A CB -0.066 18.794 19.000 -0.233 0.000 1.272 65 A HN -0.033 8.394 8.150 -0.196 -0.394 0.490 66 P HA -0.248 3.653 4.420 -0.865 0.000 0.215 66 P C 0.420 177.588 177.300 -0.221 0.000 1.163 66 P CA 2.240 65.001 63.100 -0.565 0.000 0.894 66 P CB 0.253 31.862 31.700 -0.152 0.000 0.791 67 G N -6.051 102.665 108.800 -0.140 0.000 2.985 67 G HA2 -0.021 3.931 3.960 -0.012 0.000 0.209 67 G HA3 -0.021 3.918 3.960 -0.034 0.000 0.209 67 G C -0.673 174.214 174.900 -0.022 0.000 1.165 67 G CA -0.524 44.548 45.100 -0.046 0.000 0.776 67 G HN 0.043 8.241 8.290 -0.154 0.000 0.541 68 E N 0.827 121.001 120.200 -0.044 0.000 2.392 68 E HA 0.020 4.381 4.350 0.019 0.000 0.259 68 E C -0.954 175.696 176.600 0.082 0.000 1.108 68 E CA 0.675 57.083 56.400 0.013 0.000 0.916 68 E CB 0.706 30.403 29.700 -0.004 0.000 0.989 68 E HN -0.631 7.591 8.360 -0.119 0.066 0.432 69 T N -4.087 110.542 114.554 0.125 0.000 2.864 69 T HA 0.718 5.333 4.350 0.221 -0.132 0.299 69 T C -1.640 173.242 174.700 0.304 0.000 1.166 69 T CA -2.190 60.025 62.100 0.192 0.000 1.007 69 T CB 2.594 71.539 68.868 0.128 0.000 1.219 69 T HN -0.097 8.207 8.240 0.107 0.000 0.506 70 Y N 0.632 121.077 120.300 0.242 0.000 2.553 70 Y HA 0.250 4.922 4.550 0.204 0.000 0.347 70 Y C -2.471 173.642 175.900 0.355 0.000 1.019 70 Y CA -1.315 56.966 58.100 0.302 0.000 1.032 70 Y CB 4.203 42.871 38.460 0.347 0.000 1.284 70 Y HN 0.861 9.392 8.280 0.418 0.000 0.466 71 K N 4.730 124.848 120.400 -0.471 0.000 2.502 71 K HA 0.866 5.050 4.320 -0.504 -0.167 0.257 71 K C -1.984 174.307 176.600 -0.515 0.000 0.938 71 K CA -1.706 54.318 56.287 -0.438 0.000 0.819 71 K CB 3.899 36.271 32.500 -0.214 0.000 1.333 71 K HN -0.022 7.858 8.250 -0.616 0.000 0.434 72 V N 2.260 121.933 119.914 -0.402 0.000 2.752 72 V HA 0.277 4.286 4.120 -0.185 0.000 0.302 72 V C -2.171 173.792 176.094 -0.218 0.000 1.133 72 V CA -2.064 60.095 62.300 -0.234 0.000 0.919 72 V CB 3.996 35.772 31.823 -0.079 0.000 1.026 72 V HN 0.969 8.857 8.190 -0.503 0.000 0.429 73 T N 9.461 123.920 114.554 -0.159 0.000 2.814 73 T HA 0.249 4.705 4.350 -0.158 -0.200 0.297 73 T C -1.007 173.596 174.700 -0.162 0.000 0.956 73 T CA 1.452 63.465 62.100 -0.145 0.000 1.123 73 T CB 0.230 69.036 68.868 -0.102 0.000 0.902 73 T HN 0.203 8.367 8.240 -0.127 0.000 0.528 74 L N 8.586 129.694 121.223 -0.192 0.000 2.333 74 L HA 0.408 4.598 4.340 -0.250 0.000 0.269 74 L C -2.179 174.592 176.870 -0.164 0.000 1.010 74 L CA -1.318 53.374 54.840 -0.246 0.000 0.818 74 L CB 3.994 45.821 42.059 -0.387 0.000 1.306 74 L HN 0.709 8.830 8.230 -0.182 0.000 0.430 75 T N -1.611 112.876 114.554 -0.110 0.000 2.731 75 T HA 0.493 4.825 4.350 -0.031 0.000 0.300 75 T C -1.469 173.282 174.700 0.086 0.000 1.283 75 T CA -1.157 60.930 62.100 -0.022 0.000 1.005 75 T CB 2.871 71.725 68.868 -0.023 0.000 1.420 75 T HN 0.416 8.582 8.240 -0.124 0.000 0.503 76 E N -2.993 117.249 120.200 0.071 0.000 7.504 76 E HA -0.402 3.967 4.350 0.031 0.000 0.337 76 E C -1.558 175.099 176.600 0.095 0.000 0.701 76 E CA 0.680 57.124 56.400 0.073 0.000 1.302 76 E CB -0.311 29.426 29.700 0.062 0.000 0.927 76 E HN -0.116 8.262 8.360 0.030 0.000 0.263 77 K N 2.547 122.967 120.400 0.034 0.000 2.294 77 K HA -0.156 4.363 4.320 0.049 -0.170 0.288 77 K C -0.069 176.523 176.600 -0.013 0.000 1.072 77 K CA 0.263 56.563 56.287 0.023 0.000 0.960 77 K CB -0.369 32.133 32.500 0.003 0.000 1.043 77 K HN 0.206 8.464 8.250 0.013 0.000 0.455 78 G N 2.719 111.511 108.800 -0.012 0.000 2.495 78 G HA2 0.174 4.099 3.960 -0.058 0.000 0.294 78 G HA3 0.174 4.019 3.960 -0.192 0.000 0.294 78 G C -2.483 172.384 174.900 -0.055 0.000 1.397 78 G CA -0.087 44.958 45.100 -0.092 0.000 0.790 78 G HN -0.645 7.692 8.290 0.079 0.000 0.486 79 T N 1.320 115.829 114.554 -0.075 0.000 2.930 79 T HA -0.002 4.399 4.350 0.085 0.000 0.306 79 T C -1.064 173.655 174.700 0.033 0.000 1.045 79 T CA 1.175 63.283 62.100 0.013 0.000 1.134 79 T CB 0.526 69.395 68.868 0.000 0.000 0.961 79 T HN 0.044 8.232 8.240 -0.087 0.000 0.545 80 Y N 3.400 123.774 120.300 0.123 0.000 2.628 80 Y HA 0.121 4.866 4.550 0.326 0.000 0.354 80 Y C -1.374 174.698 175.900 0.287 0.000 1.061 80 Y CA -1.353 56.912 58.100 0.275 0.000 1.251 80 Y CB 1.058 39.715 38.460 0.329 0.000 1.098 80 Y HN 0.649 9.119 8.280 0.317 0.000 0.626 81 K N 4.584 125.145 120.400 0.267 0.000 2.378 81 K HA 0.352 4.865 4.320 -0.054 -0.226 0.288 81 K C -0.630 175.862 176.600 -0.181 0.000 1.057 81 K CA 0.696 56.983 56.287 -0.001 0.000 0.971 81 K CB 0.183 32.636 32.500 -0.078 0.000 0.975 81 K HN 0.243 8.620 8.250 0.212 0.000 0.475 82 F N 3.030 122.751 119.950 -0.383 0.000 2.540 82 F HA 0.964 5.210 4.527 -0.702 -0.140 0.317 82 F C -2.057 173.668 175.800 -0.126 0.000 1.104 82 F CA -3.687 53.940 58.000 -0.622 0.000 0.913 82 F CB 2.052 40.205 39.000 -1.411 0.000 1.170 82 F HN 0.534 8.232 8.300 -1.003 0.000 0.450 83 Y N -2.594 117.536 120.300 -0.282 0.000 2.698 83 Y HA 0.502 5.004 4.550 -0.079 0.000 0.332 83 Y C -2.527 173.321 175.900 -0.086 0.000 1.119 83 Y CA -4.357 53.664 58.100 -0.131 0.000 1.109 83 Y CB 1.158 39.565 38.460 -0.088 0.000 1.308 83 Y HN 0.963 8.988 8.280 -0.255 0.102 0.499 84 C N 1.889 121.256 119.300 0.112 0.000 2.264 84 C HA 0.658 5.237 4.460 0.042 -0.093 0.322 84 C C 1.177 176.106 174.990 -0.102 0.000 1.210 84 C CA -2.304 56.718 59.018 0.008 0.000 1.539 84 C CB -0.653 27.064 27.740 -0.039 0.000 2.167 84 C HN -0.072 8.197 8.230 0.065 0.000 0.463 85 S N 10.024 125.656 115.700 -0.113 0.000 2.400 85 S HA -0.227 4.013 4.470 -0.383 0.000 0.232 85 S C -0.901 173.535 174.600 -0.273 0.000 1.025 85 S CA 3.450 61.516 58.200 -0.224 0.000 0.993 85 S CB -2.085 61.047 63.200 -0.115 0.000 0.808 85 S HN 0.691 9.064 8.310 -0.020 -0.075 0.478 86 P HA -0.090 4.129 4.420 -0.334 0.000 0.220 86 P C 0.357 177.363 177.300 -0.490 0.000 1.148 86 P CA 1.737 64.530 63.100 -0.512 0.000 0.803 86 P CB 0.083 31.285 31.700 -0.830 0.000 0.782 87 H N -5.600 113.405 119.070 -0.109 0.000 3.058 87 H HA 0.336 4.840 4.556 -0.087 0.000 0.266 87 H C 1.557 176.809 175.328 -0.126 0.000 1.135 87 H CA -0.109 55.882 56.048 -0.095 0.000 1.174 87 H CB 1.496 31.228 29.762 -0.049 0.000 1.581 87 H HN 0.068 8.006 8.280 -0.321 0.150 0.553 88 Q N 1.945 121.663 119.800 -0.137 0.000 2.135 88 Q HA -0.212 4.250 4.340 -0.096 -0.180 0.204 88 Q C 2.285 178.201 176.000 -0.141 0.000 0.981 88 Q CA 2.974 58.644 55.803 -0.222 0.000 0.856 88 Q CB -0.906 27.391 28.738 -0.735 0.000 0.902 88 Q HN 0.004 8.145 8.270 -0.216 0.000 0.425 89 G N -1.181 107.539 108.800 -0.133 0.000 2.430 89 G HA2 -0.164 3.756 3.960 -0.067 0.000 0.216 89 G HA3 -0.164 3.750 3.960 -0.077 0.000 0.216 89 G C -0.295 174.586 174.900 -0.032 0.000 1.146 89 G CA 0.517 45.572 45.100 -0.075 0.000 0.793 89 G HN 0.413 8.595 8.290 -0.156 0.014 0.537 90 A N -1.105 121.708 122.820 -0.011 0.000 2.209 90 A HA -0.051 4.266 4.320 -0.005 0.000 0.212 90 A C 0.290 177.873 177.584 -0.003 0.000 1.158 90 A CA 0.284 52.324 52.037 0.003 0.000 0.742 90 A CB -0.545 18.476 19.000 0.035 0.000 0.790 90 A HN -0.124 7.947 8.150 -0.009 0.074 0.472 91 G N -4.538 104.262 108.800 -0.000 0.000 2.260 91 G HA2 -0.295 3.673 3.960 0.013 0.000 0.179 91 G HA3 -0.295 3.667 3.960 0.003 0.000 0.179 91 G C -0.986 173.925 174.900 0.019 0.000 1.002 91 G CA -0.506 44.598 45.100 0.007 0.000 0.677 91 G HN -0.589 7.507 8.290 -0.008 0.189 0.486 92 M N 4.723 124.330 119.600 0.012 0.000 2.869 92 M HA -0.075 4.402 4.480 -0.005 0.000 0.299 92 M C -2.216 174.116 176.300 0.054 0.000 1.508 92 M CA 1.330 56.630 55.300 -0.001 0.000 1.551 92 M CB -0.888 31.693 32.600 -0.033 0.000 1.384 92 M HN -0.128 8.092 8.290 0.018 0.082 0.491 93 V N 4.620 124.603 119.914 0.115 0.000 2.735 93 V HA 0.260 4.492 4.120 0.188 0.000 0.310 93 V C -0.943 175.229 176.094 0.131 0.000 1.061 93 V CA -2.107 60.280 62.300 0.145 0.000 0.913 93 V CB 3.412 35.313 31.823 0.131 0.000 1.005 93 V HN -0.219 8.000 8.190 0.097 0.029 0.428 94 G N 3.016 111.759 108.800 -0.096 0.000 2.519 94 G HA2 0.448 4.551 3.960 -0.068 0.000 0.307 94 G HA3 0.448 3.964 3.960 -0.740 0.000 0.307 94 G C -2.978 171.741 174.900 -0.302 0.000 1.266 94 G CA -1.067 43.848 45.100 -0.308 0.000 0.970 94 G HN 0.663 8.687 8.290 -0.270 0.105 0.481 95 K N 3.532 123.941 120.400 0.016 0.000 2.530 95 K HA 0.561 5.160 4.320 0.169 -0.177 0.230 95 K C -1.423 175.346 176.600 0.283 0.000 1.002 95 K CA -1.306 55.075 56.287 0.157 0.000 1.014 95 K CB 2.431 34.988 32.500 0.095 0.000 1.286 95 K HN 0.591 8.755 8.250 0.054 0.118 0.480 96 V N 7.092 127.273 119.914 0.446 0.000 3.133 96 V HA 0.326 4.455 4.120 -0.290 -0.183 0.305 96 V C -1.393 174.721 176.094 0.033 0.000 1.084 96 V CA -1.446 60.841 62.300 -0.022 0.000 1.089 96 V CB 2.262 33.890 31.823 -0.326 0.000 1.073 96 V HN 0.787 9.349 8.190 0.757 0.081 0.477 97 T N 6.617 121.099 114.554 -0.120 0.000 3.105 97 T HA 0.304 4.916 4.350 0.202 -0.142 0.321 97 T C -1.450 173.233 174.700 -0.029 0.000 1.135 97 T CA 0.052 62.173 62.100 0.036 0.000 1.053 97 T CB 2.981 71.862 68.868 0.022 0.000 1.133 97 T HN -0.442 7.566 8.240 -0.387 0.000 0.463 98 V N 8.007 127.973 119.914 0.086 0.000 2.389 98 V HA 0.163 4.428 4.120 -0.062 -0.183 0.264 98 V C -1.404 174.696 176.094 0.010 0.000 1.049 98 V CA -0.208 62.104 62.300 0.021 0.000 0.932 98 V CB -0.048 31.831 31.823 0.093 0.000 1.011 98 V HN 0.560 8.888 8.190 0.231 0.000 0.475 99 N N 0.000 118.689 118.700 -0.019 0.000 1.763 99 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 99 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 99 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 99 N HN 0.000 8.354 8.380 -0.043 0.000 0.667