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 2kzr_1_A DATA FIRST_RESID 1 DATA SEQUENCE WRVRCKAKGG THLLQGLSSR TRLRELQGQI AAITGIAPGS QRILVGYPPE DATA SEQUENCE CLDLSDRDIT LGDLPIQSGD MLIVEEDQTR PKASPS 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 W HA 0.000 4.669 4.660 0.015 0.000 0.303 1 W C 0.000 176.529 176.519 0.016 0.000 1.175 1 W CA 0.000 57.354 57.345 0.015 0.000 1.226 1 W CB 0.000 29.470 29.460 0.017 0.000 1.126 2 R N 2.430 123.034 120.500 0.174 0.000 3.710 2 R HA 0.030 4.584 4.340 0.110 -0.148 0.201 2 R C -0.172 176.177 176.300 0.082 0.000 1.641 2 R CA -0.317 55.846 56.100 0.105 0.000 1.390 2 R CB -1.099 29.240 30.300 0.065 0.000 1.341 2 R HN 0.303 8.657 8.270 0.140 0.000 0.728 3 V N 4.151 124.131 119.914 0.110 0.000 2.614 3 V HA -0.154 4.001 4.120 0.059 0.000 0.291 3 V C -1.112 175.022 176.094 0.066 0.000 1.049 3 V CA 0.516 62.869 62.300 0.089 0.000 1.038 3 V CB 0.863 32.764 31.823 0.130 0.000 0.980 3 V HN 0.069 8.319 8.190 0.138 0.022 0.481 4 R N 5.891 126.418 120.500 0.046 0.000 2.308 4 R HA 0.074 4.443 4.340 0.048 0.000 0.325 4 R C -1.010 175.321 176.300 0.051 0.000 1.161 4 R CA -0.786 55.339 56.100 0.042 0.000 1.022 4 R CB -0.726 29.588 30.300 0.022 0.000 1.091 4 R HN 0.101 8.392 8.270 0.035 0.000 0.497 5 C N 7.018 126.365 119.300 0.077 0.000 2.383 5 C HA 0.199 4.841 4.460 0.054 -0.149 0.350 5 C C -0.807 174.248 174.990 0.109 0.000 1.173 5 C CA -2.330 56.737 59.018 0.082 0.000 1.645 5 C CB -0.342 27.449 27.740 0.085 0.000 2.221 5 C HN 0.516 8.801 8.230 0.091 0.000 0.528 6 K N 9.687 130.127 120.400 0.067 0.000 2.336 6 K HA -0.130 4.239 4.320 0.082 0.000 0.290 6 K C -2.046 174.596 176.600 0.070 0.000 1.067 6 K CA 0.110 56.437 56.287 0.066 0.000 0.962 6 K CB -0.954 31.563 32.500 0.028 0.000 1.008 6 K HN 0.098 8.373 8.250 0.042 0.000 0.467 7 A N 4.885 127.777 122.820 0.121 0.000 2.525 7 A HA 0.828 5.373 4.320 0.037 -0.203 0.291 7 A C -1.559 176.089 177.584 0.107 0.000 1.268 7 A CA -1.734 50.351 52.037 0.079 0.000 0.712 7 A CB 3.542 22.544 19.000 0.003 0.000 1.320 7 A HN 0.253 8.510 8.150 0.179 0.000 0.456 8 K N 0.569 121.007 120.400 0.064 0.000 2.416 8 K HA -0.109 4.245 4.320 0.057 0.000 0.283 8 K C 1.052 177.735 176.600 0.139 0.000 1.037 8 K CA 0.582 56.910 56.287 0.068 0.000 0.995 8 K CB -0.723 31.794 32.500 0.028 0.000 0.938 8 K HN 0.620 8.881 8.250 0.017 0.000 0.475 9 G N 1.374 110.238 108.800 0.106 0.000 2.213 9 G HA2 -0.279 3.715 3.960 0.056 0.000 0.236 9 G HA3 -0.279 3.768 3.960 0.144 0.000 0.236 9 G C -0.722 174.206 174.900 0.048 0.000 0.991 9 G CA -0.361 44.798 45.100 0.098 0.000 0.629 9 G HN 0.372 8.704 8.290 0.069 0.000 0.517 10 G N -0.571 108.272 108.800 0.071 0.000 2.306 10 G HA2 -0.233 3.735 3.960 0.013 0.000 0.262 10 G HA3 -0.233 3.689 3.960 -0.065 0.000 0.262 10 G C -2.064 172.828 174.900 -0.013 0.000 1.263 10 G CA -0.588 44.507 45.100 -0.008 0.000 1.088 10 G HN -0.372 7.914 8.290 0.135 0.085 0.489 11 T N -1.118 113.386 114.554 -0.084 0.000 2.918 11 T HA 0.006 4.558 4.350 0.055 -0.169 0.302 11 T C -0.503 174.049 174.700 -0.248 0.000 1.045 11 T CA 0.509 62.575 62.100 -0.057 0.000 1.114 11 T CB 0.639 69.482 68.868 -0.042 0.000 0.965 11 T HN 0.000 8.189 8.240 -0.085 0.000 0.540 12 H N 3.179 122.254 119.070 0.008 0.000 2.744 12 H HA 0.191 4.752 4.556 0.009 0.000 0.339 12 H C -1.370 173.967 175.328 0.015 0.000 1.004 12 H CA -0.850 55.204 56.048 0.010 0.000 1.257 12 H CB 2.672 32.440 29.762 0.010 0.000 1.552 12 H HN 0.153 8.424 8.280 0.148 0.097 0.522 13 L N 6.093 127.369 121.223 0.089 0.000 2.282 13 L HA 0.251 4.764 4.340 0.064 -0.135 0.287 13 L C -1.096 175.819 176.870 0.076 0.000 1.075 13 L CA -0.630 54.249 54.840 0.065 0.000 0.839 13 L CB -0.419 41.661 42.059 0.034 0.000 1.219 13 L HN 0.542 8.809 8.230 0.063 0.000 0.434 14 L N 8.222 129.494 121.223 0.081 0.000 2.268 14 L HA 0.225 4.605 4.340 0.066 0.000 0.289 14 L C -1.407 175.509 176.870 0.077 0.000 1.064 14 L CA -0.534 54.350 54.840 0.073 0.000 0.824 14 L CB -0.407 41.694 42.059 0.070 0.000 1.202 14 L HN 0.493 8.773 8.230 0.083 0.000 0.433 15 Q N 3.281 123.120 119.800 0.065 0.000 2.162 15 Q HA 0.089 4.481 4.340 0.088 0.000 0.197 15 Q C 1.281 177.312 176.000 0.052 0.000 1.013 15 Q CA -0.520 55.323 55.803 0.066 0.000 1.040 15 Q CB 1.218 29.988 28.738 0.053 0.000 1.114 15 Q HN 0.056 8.360 8.270 0.056 0.000 0.547 16 G N -2.899 105.927 108.800 0.043 0.000 2.253 16 G HA2 -0.266 3.701 3.960 0.012 0.000 0.251 16 G HA3 -0.266 3.702 3.960 0.014 0.000 0.251 16 G C -0.404 174.496 174.900 -0.001 0.000 0.998 16 G CA 0.383 45.494 45.100 0.018 0.000 0.621 16 G HN 0.217 8.538 8.290 0.052 0.000 0.524 17 L N 1.610 122.847 121.223 0.023 0.000 2.456 17 L HA -0.125 4.187 4.340 -0.046 0.000 0.277 17 L C 0.102 176.894 176.870 -0.129 0.000 1.124 17 L CA 0.145 54.977 54.840 -0.013 0.000 0.880 17 L CB -0.418 41.690 42.059 0.082 0.000 1.192 17 L HN -0.211 7.942 8.230 0.059 0.112 0.463 18 S N 4.326 119.872 115.700 -0.257 0.000 2.693 18 S HA 0.249 4.414 4.470 -0.509 0.000 0.276 18 S C 0.920 175.016 174.600 -0.840 0.000 1.192 18 S CA -0.987 56.934 58.200 -0.467 0.000 0.994 18 S CB 2.383 65.418 63.200 -0.275 0.000 1.012 18 S HN 0.412 8.611 8.310 -0.186 0.000 0.550 19 S N -0.225 114.814 115.700 -1.102 0.000 2.400 19 S HA -0.339 2.824 4.470 -2.179 0.000 0.232 19 S C 0.541 174.821 174.600 -0.534 0.000 1.025 19 S CA 2.645 60.137 58.200 -1.180 0.000 0.993 19 S CB -0.182 62.639 63.200 -0.632 0.000 0.808 19 S HN 0.515 8.308 8.310 -0.862 0.000 0.478 20 R N -3.840 116.452 120.500 -0.346 0.000 2.515 20 R HA 0.183 4.428 4.340 -0.158 0.000 0.294 20 R C -0.657 175.549 176.300 -0.156 0.000 1.021 20 R CA -1.191 54.794 56.100 -0.190 0.000 1.081 20 R CB -0.716 29.505 30.300 -0.133 0.000 1.263 20 R HN -0.313 7.712 8.270 -0.361 0.028 0.557 21 T N 5.157 119.596 114.554 -0.191 0.000 2.834 21 T HA -0.088 4.202 4.350 -0.100 0.000 0.298 21 T C -0.567 174.087 174.700 -0.076 0.000 0.966 21 T CA 2.216 64.243 62.100 -0.121 0.000 1.141 21 T CB 0.696 69.492 68.868 -0.121 0.000 0.905 21 T HN -0.633 7.257 8.240 -0.285 0.178 0.535 22 R N 5.332 125.802 120.500 -0.051 0.000 2.649 22 R HA 0.081 4.571 4.340 -0.031 -0.169 0.270 22 R C 1.507 177.796 176.300 -0.019 0.000 1.105 22 R CA -0.461 55.620 56.100 -0.032 0.000 1.193 22 R CB 0.745 31.029 30.300 -0.027 0.000 1.120 22 R HN 0.298 8.537 8.270 -0.052 0.000 0.561 23 L N 1.775 122.992 121.223 -0.010 0.000 1.990 23 L HA -0.333 4.008 4.340 0.002 0.000 0.213 23 L C 1.286 178.153 176.870 -0.005 0.000 1.072 23 L CA 4.231 59.069 54.840 -0.003 0.000 0.755 23 L CB 0.089 42.147 42.059 -0.001 0.000 0.889 23 L HN 0.173 8.396 8.230 -0.010 0.000 0.432 24 R N -2.321 118.174 120.500 -0.008 0.000 2.152 24 R HA -0.357 3.978 4.340 -0.007 0.000 0.232 24 R C 2.053 178.347 176.300 -0.010 0.000 1.117 24 R CA 3.046 59.140 56.100 -0.009 0.000 0.981 24 R CB -0.742 29.553 30.300 -0.009 0.000 0.870 24 R HN -0.652 7.612 8.270 -0.009 0.000 0.451 25 E N -0.486 119.706 120.200 -0.013 0.000 2.076 25 E HA -0.198 4.144 4.350 -0.013 0.000 0.190 25 E C 2.353 178.947 176.600 -0.009 0.000 0.979 25 E CA 2.029 58.420 56.400 -0.015 0.000 0.807 25 E CB -0.796 28.889 29.700 -0.024 0.000 0.761 25 E HN -0.324 7.901 8.360 -0.015 0.126 0.454 26 L N 1.288 122.507 121.223 -0.006 0.000 1.961 26 L HA -0.371 3.974 4.340 0.009 0.000 0.209 26 L C 1.535 178.408 176.870 0.004 0.000 1.075 26 L CA 3.544 58.388 54.840 0.006 0.000 0.749 26 L CB -0.515 41.552 42.059 0.014 0.000 0.890 26 L HN 0.094 8.237 8.230 -0.008 0.082 0.433 27 Q N -2.952 116.849 119.800 0.001 0.000 2.291 27 Q HA -0.282 4.056 4.340 -0.004 0.000 0.206 27 Q C 2.764 178.759 176.000 -0.009 0.000 0.976 27 Q CA 2.758 58.559 55.803 -0.004 0.000 0.875 27 Q CB -0.453 28.282 28.738 -0.004 0.000 0.927 27 Q HN 0.139 8.410 8.270 0.001 0.000 0.450 28 G N -1.106 107.689 108.800 -0.008 0.000 2.402 28 G HA2 -0.306 3.647 3.960 -0.011 0.000 0.216 28 G HA3 -0.306 3.796 3.960 -0.009 -0.148 0.216 28 G C 0.941 175.835 174.900 -0.010 0.000 1.162 28 G CA 1.312 46.406 45.100 -0.009 0.000 0.777 28 G HN -0.186 8.062 8.290 -0.006 0.039 0.539 29 Q N 1.599 121.395 119.800 -0.006 0.000 2.119 29 Q HA -0.325 4.012 4.340 -0.005 0.000 0.201 29 Q C 2.623 178.615 176.000 -0.012 0.000 0.972 29 Q CA 2.744 58.544 55.803 -0.004 0.000 0.847 29 Q CB -0.058 28.683 28.738 0.005 0.000 0.903 29 Q HN -0.548 7.631 8.270 -0.004 0.089 0.433 30 I N -0.618 119.943 120.570 -0.015 0.000 2.264 30 I HA -0.523 3.624 4.170 -0.040 0.000 0.248 30 I C 1.714 177.803 176.117 -0.047 0.000 1.111 30 I CA 3.829 65.110 61.300 -0.032 0.000 1.382 30 I CB -0.365 37.620 38.000 -0.024 0.000 1.060 30 I HN -0.196 8.009 8.210 -0.008 0.000 0.418 31 A N -2.295 120.505 122.820 -0.032 0.000 2.070 31 A HA -0.197 4.165 4.320 -0.037 -0.065 0.220 31 A C 1.231 178.796 177.584 -0.032 0.000 1.159 31 A CA 2.581 54.599 52.037 -0.032 0.000 0.656 31 A CB -0.762 18.225 19.000 -0.021 0.000 0.800 31 A HN -0.251 7.885 8.150 -0.023 0.000 0.453 32 A N -1.403 121.400 122.820 -0.028 0.000 1.956 32 A HA 0.078 4.385 4.320 -0.020 0.000 0.212 32 A C 1.234 178.800 177.584 -0.031 0.000 1.188 32 A CA 1.843 53.867 52.037 -0.023 0.000 0.675 32 A CB -0.147 18.846 19.000 -0.012 0.000 0.845 32 A HN -0.551 7.426 8.150 -0.025 0.159 0.455 33 I N -2.000 118.543 120.570 -0.045 0.000 2.185 33 I HA -0.156 4.003 4.170 -0.019 0.000 0.235 33 I C 1.632 177.658 176.117 -0.151 0.000 1.069 33 I CA 2.115 63.379 61.300 -0.061 0.000 1.354 33 I CB 0.006 37.977 38.000 -0.049 0.000 1.093 33 I HN -0.052 8.041 8.210 -0.044 0.090 0.411 34 T N -3.581 110.829 114.554 -0.241 0.000 3.060 34 T HA -0.019 4.077 4.350 -0.422 0.000 0.249 34 T C 0.676 175.281 174.700 -0.159 0.000 1.079 34 T CA 0.094 61.989 62.100 -0.340 0.000 1.013 34 T CB 1.346 69.937 68.868 -0.462 0.000 0.975 34 T HN -0.401 7.728 8.240 -0.184 0.000 0.518 35 G N 0.769 109.508 108.800 -0.101 0.000 2.159 35 G HA2 -0.287 3.871 3.960 -0.047 0.000 0.256 35 G HA3 -0.287 3.641 3.960 -0.052 0.000 0.256 35 G C -0.427 174.444 174.900 -0.049 0.000 0.977 35 G CA 0.219 45.284 45.100 -0.059 0.000 0.652 35 G HN -0.582 7.603 8.290 -0.101 0.044 0.531 36 I N 2.150 122.685 120.570 -0.058 0.000 2.363 36 I HA -0.023 4.126 4.170 -0.035 0.000 0.292 36 I C -0.216 175.882 176.117 -0.031 0.000 1.075 36 I CA -2.430 58.845 61.300 -0.042 0.000 1.333 36 I CB -1.844 36.129 38.000 -0.044 0.000 1.415 36 I HN -0.783 7.327 8.210 -0.077 0.053 0.502 37 A N 9.523 132.329 122.820 -0.023 0.000 2.531 37 A HA 0.012 4.321 4.320 -0.018 0.000 0.236 37 A C -0.224 177.351 177.584 -0.016 0.000 1.062 37 A CA -1.063 50.963 52.037 -0.018 0.000 0.760 37 A CB -0.743 18.249 19.000 -0.014 0.000 0.995 37 A HN 0.374 8.510 8.150 -0.022 0.000 0.501 38 P HA -0.182 4.231 4.420 -0.012 0.000 0.221 38 P C -0.037 177.257 177.300 -0.010 0.000 1.145 38 P CA 1.700 64.793 63.100 -0.011 0.000 0.795 38 P CB 0.397 32.092 31.700 -0.009 0.000 0.775 39 G N -4.722 104.073 108.800 -0.009 0.000 2.603 39 G HA2 -0.041 3.915 3.960 -0.007 0.000 0.214 39 G HA3 -0.041 3.915 3.960 -0.007 0.000 0.214 39 G C 0.759 175.654 174.900 -0.009 0.000 1.140 39 G CA 0.261 45.356 45.100 -0.008 0.000 0.800 39 G HN -0.109 8.127 8.290 -0.010 0.048 0.533 40 S N 0.180 115.873 115.700 -0.011 0.000 2.503 40 S HA 0.037 4.501 4.470 -0.010 0.000 0.217 40 S C -0.779 173.813 174.600 -0.013 0.000 0.999 40 S CA 0.640 58.834 58.200 -0.011 0.000 0.914 40 S CB 0.917 64.109 63.200 -0.013 0.000 0.782 40 S HN -0.192 7.994 8.310 -0.012 0.117 0.520 41 Q N -1.072 118.720 119.800 -0.014 0.000 2.257 41 Q HA 0.264 4.716 4.340 -0.014 -0.121 0.262 41 Q C -1.454 174.538 176.000 -0.012 0.000 0.997 41 Q CA -1.161 54.633 55.803 -0.014 0.000 0.873 41 Q CB 2.613 31.341 28.738 -0.017 0.000 1.312 41 Q HN -0.871 7.350 8.270 -0.013 0.041 0.450 42 R N -0.948 119.544 120.500 -0.013 0.000 2.744 42 R HA 0.268 4.602 4.340 -0.010 0.000 0.279 42 R C -0.872 175.418 176.300 -0.016 0.000 0.977 42 R CA -1.689 54.403 56.100 -0.013 0.000 0.906 42 R CB 3.077 33.369 30.300 -0.014 0.000 1.197 42 R HN 0.287 8.548 8.270 -0.014 0.000 0.463 43 I N 3.385 123.945 120.570 -0.015 0.000 2.311 43 I HA -0.053 4.106 4.170 -0.018 0.000 0.297 43 I C -2.055 174.038 176.117 -0.040 0.000 1.131 43 I CA -0.935 60.353 61.300 -0.020 0.000 1.289 43 I CB -2.501 35.495 38.000 -0.007 0.000 1.446 43 I HN 0.492 8.695 8.210 -0.012 0.000 0.524 44 L N 5.568 126.758 121.223 -0.054 0.000 2.346 44 L HA 0.517 4.799 4.340 -0.097 0.000 0.276 44 L C -1.345 175.448 176.870 -0.128 0.000 1.006 44 L CA -1.207 53.581 54.840 -0.086 0.000 0.817 44 L CB 2.295 44.317 42.059 -0.062 0.000 1.272 44 L HN -0.403 7.801 8.230 -0.043 0.000 0.421 45 V N -1.905 117.870 119.914 -0.231 0.000 2.994 45 V HA 0.965 5.159 4.120 -0.217 -0.204 0.318 45 V C -0.137 175.763 176.094 -0.322 0.000 1.085 45 V CA -3.545 58.546 62.300 -0.348 0.000 0.998 45 V CB 2.278 33.675 31.823 -0.710 0.000 1.063 45 V HN 0.017 8.058 8.190 -0.248 0.000 0.447 46 G N 0.026 108.686 108.800 -0.232 0.000 2.421 46 G HA2 -0.275 3.646 3.960 -0.065 0.000 0.216 46 G HA3 -0.275 3.675 3.960 -0.017 0.000 0.216 46 G C -0.441 174.432 174.900 -0.046 0.000 1.171 46 G CA 1.674 46.722 45.100 -0.086 0.000 0.775 46 G HN -0.208 7.960 8.290 -0.203 0.000 0.543 47 Y N -2.276 118.020 120.300 -0.007 0.000 2.480 47 Y HA 0.107 4.653 4.550 -0.006 0.000 0.338 47 Y C -2.526 173.372 175.900 -0.002 0.000 1.220 47 Y CA -4.437 53.659 58.100 -0.006 0.000 1.430 47 Y CB -0.796 37.658 38.460 -0.010 0.000 1.311 47 Y HN -0.747 7.521 8.280 -0.021 0.000 0.575 48 P HA -0.025 4.396 4.420 0.001 0.000 0.247 48 P C -2.237 175.063 177.300 0.000 0.000 1.141 48 P CA -0.536 62.587 63.100 0.039 0.000 0.858 48 P CB -0.499 31.243 31.700 0.069 0.000 0.804 49 P HA 0.092 4.452 4.420 -0.098 0.000 0.278 49 P C -0.392 176.893 177.300 -0.025 0.000 1.238 49 P CA -0.678 62.369 63.100 -0.088 0.000 0.794 49 P CB 0.888 32.513 31.700 -0.125 0.000 0.955 50 E N 0.414 120.611 120.200 -0.006 0.000 2.403 50 E HA 0.067 4.422 4.350 0.007 0.000 0.188 50 E C 0.287 176.887 176.600 -0.001 0.000 1.056 50 E CA -0.720 55.684 56.400 0.006 0.000 0.892 50 E CB -0.579 29.134 29.700 0.021 0.000 1.049 50 E HN 0.369 8.727 8.360 -0.004 0.000 0.465 51 C N -3.150 116.142 119.300 -0.013 0.000 4.300 51 C HA -0.314 4.134 4.460 -0.020 0.000 0.304 51 C C 0.133 175.119 174.990 -0.006 0.000 1.367 51 C CA -0.123 58.887 59.018 -0.013 0.000 2.032 51 C CB -2.093 25.642 27.740 -0.009 0.000 1.285 51 C HN 0.105 8.218 8.230 -0.024 0.103 0.737 52 L N -3.812 117.408 121.223 -0.005 0.000 2.540 52 L HA 0.024 4.368 4.340 0.006 0.000 0.276 52 L C -0.729 176.142 176.870 0.002 0.000 1.212 52 L CA 0.398 55.239 54.840 0.003 0.000 0.893 52 L CB 0.181 42.245 42.059 0.008 0.000 1.138 52 L HN -0.555 7.668 8.230 -0.011 0.000 0.491 53 D N 3.156 123.558 120.400 0.004 0.000 2.347 53 D HA -0.003 4.637 4.640 0.001 0.000 0.235 53 D C -0.063 176.240 176.300 0.005 0.000 1.149 53 D CA -0.546 53.456 54.000 0.003 0.000 0.850 53 D CB 0.825 41.626 40.800 0.003 0.000 1.061 53 D HN -0.030 8.343 8.370 0.006 0.000 0.487 54 L N 6.809 128.035 121.223 0.004 0.000 2.505 54 L HA 0.014 4.359 4.340 0.008 0.000 0.279 54 L C 0.409 177.281 176.870 0.004 0.000 1.211 54 L CA 0.159 55.002 54.840 0.005 0.000 1.059 54 L CB -0.645 41.417 42.059 0.005 0.000 1.340 54 L HN 0.397 8.628 8.230 0.002 0.000 0.447 55 S N 0.421 116.123 115.700 0.005 0.000 2.763 55 S HA -0.067 4.404 4.470 0.002 0.000 0.237 55 S C -0.759 173.843 174.600 0.003 0.000 0.966 55 S CA 0.372 58.574 58.200 0.003 0.000 1.017 55 S CB 0.583 63.785 63.200 0.004 0.000 0.780 55 S HN -0.065 8.249 8.310 0.006 0.000 0.476 56 D N 0.874 121.275 120.400 0.002 0.000 2.895 56 D HA 0.123 4.763 4.640 0.000 0.000 0.320 56 D C -1.387 174.913 176.300 -0.001 0.000 1.249 56 D CA -0.337 53.663 54.000 0.001 0.000 0.997 56 D CB 2.132 42.933 40.800 0.002 0.000 1.430 56 D HN -0.835 7.431 8.370 0.003 0.106 0.558 57 R N -2.684 117.815 120.500 -0.002 0.000 2.702 57 R HA 0.015 4.353 4.340 -0.004 0.000 0.223 57 R C -0.472 175.824 176.300 -0.007 0.000 0.953 57 R CA 1.622 57.719 56.100 -0.004 0.000 1.068 57 R CB 1.417 31.715 30.300 -0.005 0.000 1.600 57 R HN -0.113 8.155 8.270 -0.003 0.000 0.602 58 D N 0.611 121.007 120.400 -0.007 0.000 2.350 58 D HA 0.063 4.696 4.640 -0.013 0.000 0.213 58 D C -0.010 176.283 176.300 -0.011 0.000 1.031 58 D CA 0.518 54.512 54.000 -0.011 0.000 0.861 58 D CB 1.005 41.799 40.800 -0.010 0.000 0.926 58 D HN -0.390 8.170 8.370 -0.005 -0.193 0.520 59 I N 0.778 121.344 120.570 -0.006 0.000 2.752 59 I HA -0.131 4.037 4.170 -0.003 0.000 0.289 59 I C -1.972 174.141 176.117 -0.006 0.000 1.197 59 I CA 0.705 62.003 61.300 -0.002 0.000 1.432 59 I CB 0.738 38.740 38.000 0.005 0.000 1.359 59 I HN -0.746 7.537 8.210 -0.004 -0.075 0.571 60 T N 3.940 118.489 114.554 -0.009 0.000 2.912 60 T HA 0.168 4.688 4.350 -0.035 -0.191 0.280 60 T C 1.099 175.797 174.700 -0.003 0.000 0.989 60 T CA -1.990 60.095 62.100 -0.025 0.000 0.995 60 T CB 2.392 71.233 68.868 -0.045 0.000 1.077 60 T HN -0.421 7.816 8.240 -0.005 0.000 0.531 61 L N -0.715 120.495 121.223 -0.023 0.000 2.275 61 L HA -0.143 4.254 4.340 0.095 0.000 0.215 61 L C 1.344 178.292 176.870 0.130 0.000 1.119 61 L CA 2.184 57.058 54.840 0.056 0.000 0.790 61 L CB -0.717 41.355 42.059 0.020 0.000 0.919 61 L HN 0.115 8.298 8.230 -0.079 0.000 0.443 62 G N -2.952 105.875 108.800 0.045 0.000 2.443 62 G HA2 -0.247 3.837 3.960 0.206 0.000 0.219 62 G HA3 -0.247 3.741 3.960 0.047 0.000 0.219 62 G C -0.289 174.669 174.900 0.097 0.000 1.131 62 G CA 1.010 46.170 45.100 0.100 0.000 0.775 62 G HN -0.503 7.729 8.290 -0.037 0.035 0.547 63 D N -0.423 120.017 120.400 0.066 0.000 2.216 63 D HA -0.021 4.653 4.640 0.057 0.000 0.208 63 D C 0.337 176.680 176.300 0.072 0.000 0.960 63 D CA 0.475 54.510 54.000 0.058 0.000 0.861 63 D CB 1.161 41.982 40.800 0.035 0.000 0.985 63 D HN -0.587 7.678 8.370 0.047 0.133 0.493 64 L N 0.434 121.705 121.223 0.081 0.000 2.453 64 L HA 0.162 4.543 4.340 0.069 0.000 0.261 64 L C -1.649 175.296 176.870 0.125 0.000 1.179 64 L CA -1.989 52.903 54.840 0.086 0.000 0.813 64 L CB 0.017 42.120 42.059 0.073 0.000 1.110 64 L HN -0.625 7.650 8.230 0.076 0.000 0.466 65 P HA 0.005 4.542 4.420 0.196 0.000 0.258 65 P C -0.776 176.616 177.300 0.155 0.000 1.319 65 P CA -0.358 62.838 63.100 0.160 0.000 0.785 65 P CB -0.397 31.380 31.700 0.127 0.000 1.252 66 I N 0.469 121.139 120.570 0.166 0.000 2.517 66 I HA -0.225 4.020 4.170 0.126 0.000 0.285 66 I C -0.963 175.274 176.117 0.201 0.000 1.106 66 I CA 0.491 61.908 61.300 0.195 0.000 1.402 66 I CB -0.434 37.719 38.000 0.256 0.000 1.399 66 I HN -0.148 8.049 8.210 0.169 0.114 0.535 67 Q N 5.196 124.991 119.800 -0.007 0.000 2.378 67 Q HA 0.316 4.235 4.340 -0.702 0.000 0.276 67 Q C -0.791 174.866 176.000 -0.572 0.000 1.083 67 Q CA -2.259 53.310 55.803 -0.389 0.000 0.856 67 Q CB 3.693 32.304 28.738 -0.212 0.000 1.383 67 Q HN 0.132 8.420 8.270 0.030 0.000 0.458 68 S N 0.223 115.311 115.700 -1.019 0.000 2.519 68 S HA -0.147 3.900 4.470 -0.706 0.000 0.320 68 S C 0.787 175.205 174.600 -0.304 0.000 1.179 68 S CA 0.957 58.673 58.200 -0.807 0.000 1.173 68 S CB -1.342 61.287 63.200 -0.953 0.000 1.224 68 S HN 0.400 8.029 8.310 -1.135 0.000 0.542 69 G N 5.146 113.867 108.800 -0.133 0.000 2.132 69 G HA2 -0.451 3.668 3.960 -0.010 0.000 0.228 69 G HA3 -0.451 3.472 3.960 -0.061 0.000 0.228 69 G C -1.240 173.636 174.900 -0.039 0.000 1.000 69 G CA -0.206 44.861 45.100 -0.054 0.000 0.693 69 G HN 0.029 8.271 8.290 -0.078 0.000 0.515 70 D N -0.716 119.662 120.400 -0.036 0.000 2.329 70 D HA 0.055 4.698 4.640 0.005 0.000 0.246 70 D C -1.097 175.210 176.300 0.012 0.000 1.111 70 D CA -0.477 53.523 54.000 -0.000 0.000 0.941 70 D CB 2.256 43.068 40.800 0.020 0.000 1.169 70 D HN -0.595 7.744 8.370 -0.051 0.000 0.441 71 M N 3.481 123.087 119.600 0.010 0.000 2.319 71 M HA 0.082 4.753 4.480 0.009 -0.185 0.343 71 M C -1.587 174.700 176.300 -0.023 0.000 1.364 71 M CA -0.352 54.948 55.300 -0.001 0.000 1.292 71 M CB 0.207 32.806 32.600 -0.002 0.000 1.432 71 M HN 0.274 8.578 8.290 0.023 0.000 0.448 72 L N 7.371 128.590 121.223 -0.005 0.000 2.268 72 L HA 0.411 4.911 4.340 -0.043 -0.185 0.289 72 L C -0.254 176.611 176.870 -0.008 0.000 1.064 72 L CA -1.570 53.262 54.840 -0.014 0.000 0.824 72 L CB -0.490 41.575 42.059 0.011 0.000 1.202 72 L HN 0.362 8.600 8.230 0.013 0.000 0.433 73 I N 6.617 127.172 120.570 -0.026 0.000 2.357 73 I HA -0.160 4.157 4.170 -0.003 -0.149 0.300 73 I C -0.218 175.891 176.117 -0.013 0.000 1.159 73 I CA -0.435 60.855 61.300 -0.017 0.000 1.339 73 I CB -1.122 36.862 38.000 -0.027 0.000 1.458 73 I HN 0.601 8.685 8.210 -0.048 0.098 0.577 74 V N 9.676 129.587 119.914 -0.004 0.000 2.370 74 V HA -0.028 4.084 4.120 -0.012 0.000 0.257 74 V C -0.444 175.644 176.094 -0.009 0.000 1.064 74 V CA -0.701 61.593 62.300 -0.009 0.000 0.975 74 V CB -1.388 30.426 31.823 -0.014 0.000 1.067 74 V HN 0.165 8.359 8.190 0.006 0.000 0.485 75 E N 9.007 129.200 120.200 -0.011 0.000 2.376 75 E HA 0.079 4.426 4.350 -0.005 0.000 0.254 75 E C -1.159 175.434 176.600 -0.012 0.000 1.213 75 E CA -1.142 55.253 56.400 -0.009 0.000 0.945 75 E CB 0.977 30.671 29.700 -0.010 0.000 1.057 75 E HN -0.052 8.300 8.360 -0.013 0.000 0.479 76 E N -0.092 120.103 120.200 -0.010 0.000 2.235 76 E HA 0.124 4.465 4.350 -0.015 0.000 0.252 76 E C -1.516 175.079 176.600 -0.008 0.000 0.886 76 E CA -1.112 55.282 56.400 -0.011 0.000 0.767 76 E CB 1.093 30.786 29.700 -0.011 0.000 1.205 76 E HN 0.188 8.544 8.360 -0.007 0.000 0.421 77 D N 6.774 127.168 120.400 -0.009 0.000 2.349 77 D HA -0.122 4.515 4.640 -0.006 0.000 0.224 77 D C 0.821 177.117 176.300 -0.006 0.000 1.029 77 D CA 1.181 55.176 54.000 -0.007 0.000 0.879 77 D CB 0.793 41.589 40.800 -0.007 0.000 0.906 77 D HN 0.027 8.391 8.370 -0.011 0.000 0.528 78 Q N -4.818 114.977 119.800 -0.007 0.000 3.458 78 Q HA -0.368 3.968 4.340 -0.007 0.000 0.210 78 Q C 0.249 176.245 176.000 -0.006 0.000 2.737 78 Q CA 2.128 57.927 55.803 -0.006 0.000 0.294 78 Q CB -1.999 26.736 28.738 -0.004 0.000 0.233 78 Q HN 0.317 8.518 8.270 -0.009 0.064 0.500 79 T N 4.975 119.526 114.554 -0.006 0.000 2.840 79 T HA -0.148 4.199 4.350 -0.005 0.000 0.276 79 T C -1.026 173.670 174.700 -0.007 0.000 0.912 79 T CA 0.963 63.059 62.100 -0.005 0.000 1.116 79 T CB -0.746 68.120 68.868 -0.005 0.000 0.895 79 T HN -0.179 7.963 8.240 -0.006 0.095 0.570 80 R N 5.076 125.572 120.500 -0.007 0.000 2.739 80 R HA 0.429 4.765 4.340 -0.007 0.000 0.271 80 R C -2.463 173.833 176.300 -0.007 0.000 1.010 80 R CA -2.748 53.348 56.100 -0.008 0.000 0.897 80 R CB -0.500 29.794 30.300 -0.010 0.000 1.236 80 R HN -0.767 7.499 8.270 -0.006 0.000 0.466 81 P HA -0.146 4.271 4.420 -0.005 0.000 0.257 81 P C -1.214 176.082 177.300 -0.006 0.000 1.359 81 P CA 0.067 63.164 63.100 -0.006 0.000 1.239 81 P CB -0.607 31.090 31.700 -0.006 0.000 1.549 82 K N 4.768 125.164 120.400 -0.006 0.000 2.299 82 K HA 0.094 4.411 4.320 -0.006 0.000 0.268 82 K C -0.857 175.740 176.600 -0.004 0.000 1.075 82 K CA -0.746 55.537 56.287 -0.006 0.000 0.936 82 K CB -0.307 32.190 32.500 -0.005 0.000 1.228 82 K HN -0.118 8.129 8.250 -0.005 0.000 0.454 83 A N 5.689 128.506 122.820 -0.004 0.000 2.606 83 A HA 0.186 4.504 4.320 -0.003 0.000 0.230 83 A C -0.888 176.694 177.584 -0.003 0.000 1.279 83 A CA 0.485 52.520 52.037 -0.004 0.000 1.010 83 A CB 0.782 19.780 19.000 -0.003 0.000 1.271 83 A HN 0.632 8.779 8.150 -0.005 0.000 0.584 84 S N -0.526 115.172 115.700 -0.004 0.000 2.548 84 S HA 0.462 4.931 4.470 -0.003 0.000 0.286 84 S C -1.781 172.817 174.600 -0.004 0.000 1.098 84 S CA -2.240 55.958 58.200 -0.003 0.000 0.930 84 S CB 1.377 64.575 63.200 -0.004 0.000 1.070 84 S HN -0.618 7.689 8.310 -0.005 0.000 0.480 85 P HA 0.256 4.674 4.420 -0.002 0.000 0.236 85 P C -0.892 176.406 177.300 -0.003 0.000 1.177 85 P CA 0.486 63.585 63.100 -0.002 0.000 0.773 85 P CB 0.663 32.362 31.700 -0.001 0.000 0.878 86 S N 0.000 115.698 115.700 -0.003 0.000 2.498 86 S HA 0.000 4.467 4.470 -0.004 0.000 0.327 86 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 86 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 86 S HN 0.000 8.261 8.310 -0.003 0.047 0.517