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 2hvz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVYVGNLGT GAGKGELERA FSYYGPLRTV WIARNPPGFA FVEFEDPRDA DATA SEQUENCE EDAVRGLDGK VICGSRVRVE LSTGMPRRSR FDRPPARRKL LEVLFNGPLE DATA SEQUENCE H 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 M HA 0.000 4.495 4.480 0.026 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.659 32.600 0.098 0.000 1.302 2 K N 3.275 123.666 120.400 -0.015 0.000 2.221 2 K HA 0.375 4.644 4.320 -0.085 0.000 0.258 2 K C -1.586 174.921 176.600 -0.156 0.000 0.944 2 K CA -0.756 55.458 56.287 -0.122 0.000 0.823 2 K CB 2.546 34.910 32.500 -0.226 0.000 1.113 2 K HN 0.462 8.701 8.250 -0.017 0.000 0.431 3 V N 1.596 121.408 119.914 -0.169 0.000 2.876 3 V HA 0.486 4.709 4.120 -0.036 -0.125 0.312 3 V C -1.347 174.687 176.094 -0.100 0.000 1.085 3 V CA -1.854 60.426 62.300 -0.033 0.000 0.945 3 V CB 3.339 35.355 31.823 0.322 0.000 1.017 3 V HN 0.638 8.736 8.190 -0.153 0.000 0.428 4 Y N 4.271 124.712 120.300 0.236 0.000 2.426 4 Y HA 0.239 5.013 4.550 0.373 0.000 0.325 4 Y C -1.144 174.836 175.900 0.133 0.000 0.989 4 Y CA -1.864 56.385 58.100 0.249 0.000 1.284 4 Y CB 0.959 39.559 38.460 0.235 0.000 1.104 4 Y HN 0.668 9.071 8.280 0.206 0.000 0.481 5 V N 0.485 120.523 119.914 0.208 0.000 2.293 5 V HA 0.841 5.188 4.120 0.017 -0.217 0.275 5 V C -0.866 175.079 176.094 -0.249 0.000 1.021 5 V CA -1.994 60.297 62.300 -0.016 0.000 0.815 5 V CB 0.248 32.020 31.823 -0.083 0.000 1.025 5 V HN 0.117 8.477 8.190 0.282 0.000 0.448 6 G N 4.188 112.685 108.800 -0.504 0.000 3.212 6 G HA2 0.535 4.188 3.960 -0.629 0.000 0.188 6 G HA3 0.535 3.316 3.960 -1.965 0.000 0.188 6 G C -1.480 173.160 174.900 -0.433 0.000 1.254 6 G CA -2.142 42.441 45.100 -0.863 0.000 0.957 6 G HN 0.828 8.783 8.290 -0.400 0.095 0.596 7 N N -1.387 117.129 118.700 -0.306 0.000 2.699 7 N HA -0.388 4.363 4.740 0.017 0.000 0.257 7 N C -1.904 173.570 175.510 -0.061 0.000 1.077 7 N CA 0.863 53.866 53.050 -0.078 0.000 0.702 7 N CB -0.845 37.606 38.487 -0.060 0.000 0.886 7 N HN 0.026 8.194 8.380 -0.352 0.000 0.549 8 L N -1.479 119.716 121.223 -0.046 0.000 2.417 8 L HA 0.397 4.825 4.340 -0.049 -0.117 0.258 8 L C 0.194 177.052 176.870 -0.021 0.000 1.088 8 L CA -0.768 54.045 54.840 -0.046 0.000 0.975 8 L CB -0.653 41.363 42.059 -0.072 0.000 1.341 8 L HN -0.753 7.364 8.230 -0.020 0.101 0.431 9 G N 2.091 110.884 108.800 -0.011 0.000 4.831 9 G HA2 0.219 4.174 3.960 -0.009 0.000 0.231 9 G HA3 0.219 4.181 3.960 0.004 0.000 0.231 9 G C -0.627 174.271 174.900 -0.003 0.000 1.006 9 G CA 0.371 45.468 45.100 -0.004 0.000 0.792 9 G HN -0.230 8.052 8.290 -0.012 0.000 0.546 10 T N 0.685 115.235 114.554 -0.007 0.000 5.101 10 T HA 0.040 4.389 4.350 -0.002 0.000 0.314 10 T C 0.330 175.027 174.700 -0.004 0.000 0.900 10 T CA 0.152 62.250 62.100 -0.003 0.000 0.704 10 T CB 0.080 68.949 68.868 0.002 0.000 0.734 10 T HN -0.415 7.818 8.240 -0.013 0.000 0.331 11 G N -0.162 108.632 108.800 -0.010 0.000 2.147 11 G HA2 -0.238 3.714 3.960 -0.014 0.000 0.244 11 G HA3 -0.238 3.719 3.960 -0.004 0.000 0.244 11 G C -1.727 173.167 174.900 -0.010 0.000 1.005 11 G CA -0.159 44.935 45.100 -0.009 0.000 0.713 11 G HN -0.208 8.074 8.290 -0.013 0.000 0.515 12 A N -0.682 122.128 122.820 -0.017 0.000 2.409 12 A HA 0.338 4.651 4.320 -0.012 0.000 0.300 12 A C -2.205 175.352 177.584 -0.045 0.000 1.273 12 A CA -0.376 51.649 52.037 -0.020 0.000 0.774 12 A CB 1.679 20.673 19.000 -0.009 0.000 1.144 12 A HN -0.323 7.784 8.150 -0.020 0.031 0.472 13 G N 0.703 109.469 108.800 -0.056 0.000 3.377 13 G HA2 0.247 4.145 3.960 -0.103 0.000 0.182 13 G HA3 0.247 4.152 3.960 -0.091 0.000 0.182 13 G C -0.894 173.940 174.900 -0.110 0.000 1.166 13 G CA 0.362 45.407 45.100 -0.091 0.000 0.771 13 G HN -0.083 8.180 8.290 -0.044 0.000 0.701 14 K N 1.109 121.433 120.400 -0.125 0.000 2.026 14 K HA -0.259 3.958 4.320 -0.171 0.000 0.208 14 K C 2.472 179.012 176.600 -0.100 0.000 1.048 14 K CA 3.317 59.521 56.287 -0.138 0.000 0.929 14 K CB -0.162 32.252 32.500 -0.145 0.000 0.713 14 K HN 0.265 8.441 8.250 -0.123 0.000 0.439 15 G N -1.411 107.347 108.800 -0.069 0.000 2.418 15 G HA2 -0.219 3.716 3.960 -0.042 0.000 0.217 15 G HA3 -0.219 3.724 3.960 -0.030 0.000 0.217 15 G C 1.479 176.371 174.900 -0.012 0.000 1.158 15 G CA 1.860 46.937 45.100 -0.039 0.000 0.771 15 G HN 0.146 8.394 8.290 -0.071 0.000 0.545 16 E N 2.589 122.783 120.200 -0.011 0.000 2.017 16 E HA -0.227 4.156 4.350 0.054 0.000 0.193 16 E C 2.418 179.045 176.600 0.044 0.000 0.997 16 E CA 2.444 58.860 56.400 0.026 0.000 0.804 16 E CB -0.272 29.436 29.700 0.013 0.000 0.757 16 E HN -0.003 8.340 8.360 -0.029 0.000 0.448 17 L N -2.685 118.526 121.223 -0.019 0.000 2.131 17 L HA -0.236 4.150 4.340 0.077 0.000 0.210 17 L C 1.847 178.689 176.870 -0.047 0.000 1.092 17 L CA 3.618 58.427 54.840 -0.051 0.000 0.759 17 L CB -0.558 41.357 42.059 -0.240 0.000 0.903 17 L HN -0.189 8.008 8.230 -0.056 0.000 0.435 18 E N 0.383 120.546 120.200 -0.062 0.000 2.047 18 E HA -0.430 3.868 4.350 -0.086 0.000 0.191 18 E C 2.160 178.790 176.600 0.051 0.000 0.987 18 E CA 3.333 59.709 56.400 -0.040 0.000 0.799 18 E CB -0.163 29.502 29.700 -0.059 0.000 0.752 18 E HN 0.222 8.336 8.360 -0.069 0.205 0.449 19 R N -0.672 119.869 120.500 0.069 0.000 2.081 19 R HA -0.304 4.000 4.340 -0.060 0.000 0.235 19 R C 2.386 178.865 176.300 0.298 0.000 1.131 19 R CA 3.012 59.167 56.100 0.092 0.000 0.960 19 R CB -0.206 30.186 30.300 0.154 0.000 0.856 19 R HN -0.166 8.136 8.270 0.053 0.000 0.436 20 A N -0.216 122.817 122.820 0.356 0.000 1.835 20 A HA -0.238 4.413 4.320 0.551 0.000 0.215 20 A C 2.098 179.980 177.584 0.497 0.000 1.199 20 A CA 3.108 55.417 52.037 0.452 0.000 0.615 20 A CB -0.913 18.289 19.000 0.337 0.000 0.838 20 A HN -0.146 8.162 8.150 0.263 0.000 0.444 21 F N -2.526 117.511 119.950 0.145 0.000 2.091 21 F HA -0.452 4.204 4.527 0.216 0.000 0.299 21 F C 2.501 178.441 175.800 0.234 0.000 1.103 21 F CA 3.410 61.501 58.000 0.153 0.000 1.228 21 F CB -0.506 38.459 39.000 -0.059 0.000 0.984 21 F HN -0.143 8.565 8.300 0.680 0.000 0.477 22 S N -1.149 114.739 115.700 0.312 0.000 2.368 22 S HA -0.397 4.317 4.470 0.179 -0.136 0.225 22 S C 1.778 176.489 174.600 0.185 0.000 1.030 22 S CA 2.829 61.129 58.200 0.167 0.000 0.999 22 S CB 0.152 63.356 63.200 0.007 0.000 0.844 22 S HN -0.170 8.311 8.310 0.284 0.000 0.459 23 Y N -0.237 120.196 120.300 0.221 0.000 2.165 23 Y HA -0.379 4.231 4.550 0.101 0.000 0.286 23 Y C 2.340 178.325 175.900 0.143 0.000 1.155 23 Y CA 3.202 61.400 58.100 0.163 0.000 1.164 23 Y CB -0.031 38.530 38.460 0.167 0.000 0.978 23 Y HN -0.186 8.100 8.280 0.318 0.185 0.513 24 Y N -3.225 117.219 120.300 0.239 0.000 2.263 24 Y HA -0.220 4.388 4.550 0.098 0.000 0.292 24 Y C 0.399 176.366 175.900 0.111 0.000 1.130 24 Y CA 2.488 60.664 58.100 0.126 0.000 1.179 24 Y CB 1.078 39.571 38.460 0.055 0.000 0.998 24 Y HN -0.462 8.235 8.280 0.707 0.007 0.532 25 G N -4.197 104.805 108.800 0.337 0.000 2.355 25 G HA2 0.104 4.172 3.960 0.180 0.000 0.296 25 G HA3 0.104 4.196 3.960 0.221 0.000 0.296 25 G C -3.394 171.705 174.900 0.331 0.000 1.507 25 G CA -0.482 44.774 45.100 0.261 0.000 0.823 25 G HN -0.473 7.979 8.290 0.404 0.080 0.569 26 P HA 0.126 4.637 4.420 0.152 0.000 0.269 26 P C -1.033 176.436 177.300 0.282 0.000 1.252 26 P CA -0.081 63.138 63.100 0.198 0.000 0.780 26 P CB -0.113 31.661 31.700 0.125 0.000 0.829 27 L N -1.271 120.051 121.223 0.166 0.000 2.642 27 L HA 0.318 4.869 4.340 0.351 0.000 0.229 27 L C 0.288 177.178 176.870 0.033 0.000 1.179 27 L CA -1.369 53.466 54.840 -0.009 0.000 0.834 27 L CB 0.419 42.105 42.059 -0.620 0.000 1.515 27 L HN -0.453 7.834 8.230 0.095 0.000 0.512 28 R N -0.771 119.731 120.500 0.003 0.000 2.075 28 R HA -0.029 4.339 4.340 0.047 0.000 0.220 28 R C 0.437 176.732 176.300 -0.007 0.000 1.118 28 R CA 1.325 57.440 56.100 0.026 0.000 0.986 28 R CB 1.536 31.864 30.300 0.047 0.000 0.884 28 R HN 0.475 8.614 8.270 -0.058 0.097 0.439 29 T N -4.319 110.212 114.554 -0.039 0.000 2.893 29 T HA 0.070 4.408 4.350 -0.019 0.000 0.337 29 T C -3.002 171.674 174.700 -0.040 0.000 1.587 29 T CA -0.413 61.673 62.100 -0.023 0.000 1.066 29 T CB 2.217 71.088 68.868 0.004 0.000 1.414 29 T HN -0.196 8.001 8.240 -0.072 0.000 0.488 30 V N 4.733 124.640 119.914 -0.012 0.000 2.680 30 V HA 0.260 4.340 4.120 -0.067 0.000 0.309 30 V C -2.425 173.757 176.094 0.146 0.000 1.052 30 V CA -1.888 60.397 62.300 -0.025 0.000 0.908 30 V CB 2.770 34.515 31.823 -0.129 0.000 1.001 30 V HN 0.268 8.464 8.190 0.010 0.000 0.431 31 W N 8.239 129.482 121.300 -0.096 0.000 3.167 31 W HA 0.259 4.877 4.660 -0.069 0.000 0.324 31 W C -2.857 173.578 176.519 -0.140 0.000 1.230 31 W CA -0.579 56.727 57.345 -0.066 0.000 1.184 31 W CB 4.793 34.268 29.460 0.025 0.000 1.414 31 W HN 0.746 8.996 8.180 0.117 0.000 0.551 32 I N 0.877 121.017 120.570 -0.717 0.000 2.740 32 I HA 0.221 4.083 4.170 -0.513 0.000 0.303 32 I C -1.703 173.827 176.117 -0.978 0.000 1.044 32 I CA -2.102 58.785 61.300 -0.690 0.000 1.064 32 I CB 2.536 40.226 38.000 -0.518 0.000 1.249 32 I HN 0.086 7.501 8.210 -1.325 0.000 0.433 33 A N 4.096 126.505 122.820 -0.686 0.000 2.273 33 A HA 0.475 4.468 4.320 -0.545 0.000 0.320 33 A C -0.472 176.932 177.584 -0.299 0.000 1.358 33 A CA -1.442 50.297 52.037 -0.498 0.000 0.910 33 A CB 0.460 19.194 19.000 -0.444 0.000 1.159 33 A HN 0.432 8.231 8.150 -0.584 0.000 0.526 34 R N 3.681 124.014 120.500 -0.278 0.000 2.148 34 R HA -0.288 3.950 4.340 -0.170 0.000 0.223 34 R C 0.177 176.424 176.300 -0.089 0.000 1.088 34 R CA 2.233 58.230 56.100 -0.171 0.000 0.985 34 R CB -0.173 30.030 30.300 -0.160 0.000 0.880 34 R HN 0.204 8.261 8.270 -0.356 0.000 0.451 35 N N 0.243 118.911 118.700 -0.054 0.000 2.007 35 N HA -0.144 4.588 4.740 -0.012 0.000 0.197 35 N C -1.103 174.392 175.510 -0.025 0.000 1.050 35 N CA 2.092 55.133 53.050 -0.014 0.000 0.856 35 N CB -1.276 37.229 38.487 0.030 0.000 1.050 35 N HN 0.141 8.457 8.380 -0.059 0.028 0.423 36 P HA 0.181 4.572 4.420 -0.048 0.000 0.273 36 P C -1.426 175.866 177.300 -0.013 0.000 1.250 36 P CA -1.236 61.844 63.100 -0.032 0.000 0.793 36 P CB -0.433 31.245 31.700 -0.036 0.000 1.011 37 P HA -0.086 4.330 4.420 -0.007 0.000 0.221 37 P C -0.622 176.695 177.300 0.029 0.000 1.150 37 P CA 0.683 63.789 63.100 0.010 0.000 0.800 37 P CB 0.686 32.395 31.700 0.015 0.000 0.787 38 G N -2.662 106.193 108.800 0.092 0.000 4.002 38 G HA2 0.043 4.008 3.960 0.008 0.000 0.280 38 G HA3 0.043 4.042 3.960 0.064 0.000 0.280 38 G C -3.062 171.956 174.900 0.196 0.000 3.418 38 G CA 0.214 45.365 45.100 0.084 0.000 0.589 38 G HN -0.544 7.801 8.290 0.139 0.029 0.283 39 F N 0.541 120.409 119.950 -0.137 0.000 2.581 39 F HA 0.292 4.767 4.527 -0.087 0.000 0.311 39 F C -3.152 172.426 175.800 -0.371 0.000 1.113 39 F CA -0.707 57.197 58.000 -0.160 0.000 0.935 39 F CB 4.769 43.718 39.000 -0.084 0.000 1.232 39 F HN -0.659 7.684 8.300 0.071 0.000 0.445 40 A N 1.779 124.381 122.820 -0.363 0.000 2.515 40 A HA 0.778 4.748 4.320 -0.719 -0.081 0.296 40 A C -2.397 175.045 177.584 -0.237 0.000 1.094 40 A CA -1.411 50.340 52.037 -0.476 0.000 0.718 40 A CB 3.530 22.343 19.000 -0.311 0.000 1.307 40 A HN 0.498 8.315 8.150 -0.386 0.101 0.408 41 F N -2.630 117.421 119.950 0.169 0.000 2.546 41 F HA 0.443 5.221 4.527 0.264 -0.092 0.320 41 F C -1.408 174.435 175.800 0.072 0.000 1.076 41 F CA -2.805 55.335 58.000 0.232 0.000 0.928 41 F CB 3.559 42.793 39.000 0.391 0.000 1.189 41 F HN 0.173 8.253 8.300 -0.203 0.099 0.465 42 V N -0.649 119.369 119.914 0.174 0.000 2.925 42 V HA 0.258 4.454 4.120 -0.026 -0.092 0.311 42 V C -2.139 173.968 176.094 0.021 0.000 1.104 42 V CA -1.114 61.166 62.300 -0.033 0.000 0.954 42 V CB 4.528 36.112 31.823 -0.398 0.000 1.022 42 V HN 0.619 8.834 8.190 0.229 0.112 0.427 43 E N 2.998 123.185 120.200 -0.022 0.000 2.165 43 E HA 0.438 4.926 4.350 0.046 -0.111 0.266 43 E C -1.650 174.951 176.600 0.002 0.000 0.889 43 E CA -1.713 54.695 56.400 0.014 0.000 0.756 43 E CB 3.151 32.857 29.700 0.011 0.000 1.131 43 E HN 0.841 9.163 8.360 -0.063 0.000 0.411 44 F N 5.537 125.540 119.950 0.089 0.000 2.385 44 F HA 0.208 4.801 4.527 0.111 0.000 0.360 44 F C -0.345 175.480 175.800 0.042 0.000 1.122 44 F CA -1.471 56.579 58.000 0.083 0.000 1.090 44 F CB 1.867 40.908 39.000 0.068 0.000 1.150 44 F HN -0.289 8.160 8.300 0.248 0.000 0.472 45 E N 3.541 123.924 120.200 0.305 0.000 2.171 45 E HA -0.300 4.122 4.350 0.119 0.000 0.197 45 E C -0.373 176.305 176.600 0.130 0.000 0.997 45 E CA 1.880 58.381 56.400 0.169 0.000 0.810 45 E CB 0.079 29.862 29.700 0.139 0.000 0.738 45 E HN 0.467 9.109 8.360 0.336 -0.080 0.467 46 D N -2.638 117.845 120.400 0.139 0.000 2.575 46 D HA 0.377 5.032 4.640 0.025 0.000 0.236 46 D C -1.295 174.971 176.300 -0.057 0.000 1.075 46 D CA -2.839 51.175 54.000 0.023 0.000 0.860 46 D CB 3.186 43.978 40.800 -0.012 0.000 1.475 46 D HN -0.572 7.921 8.370 0.246 0.024 0.474 47 P HA -0.135 4.238 4.420 -0.079 0.000 0.216 47 P C 1.128 178.316 177.300 -0.187 0.000 1.153 47 P CA 2.437 65.477 63.100 -0.100 0.000 0.844 47 P CB 0.735 32.398 31.700 -0.061 0.000 0.787 48 R N -1.668 118.732 120.500 -0.165 0.000 2.113 48 R HA -0.424 3.830 4.340 -0.143 0.000 0.244 48 R C 1.122 177.245 176.300 -0.296 0.000 1.142 48 R CA 4.277 60.271 56.100 -0.176 0.000 0.953 48 R CB -0.820 29.407 30.300 -0.121 0.000 0.860 48 R HN 0.390 8.588 8.270 -0.120 0.000 0.438 49 D N -3.608 116.520 120.400 -0.453 0.000 2.144 49 D HA -0.224 4.134 4.640 -0.471 0.000 0.199 49 D C 1.964 177.501 176.300 -1.273 0.000 0.984 49 D CA 3.395 56.908 54.000 -0.812 0.000 0.834 49 D CB -1.022 39.178 40.800 -0.999 0.000 0.955 49 D HN 0.404 8.556 8.370 -0.364 0.000 0.465 50 A N -0.142 122.010 122.820 -1.113 0.000 1.897 50 A HA -0.176 3.754 4.320 -0.650 0.000 0.215 50 A C 2.230 179.622 177.584 -0.321 0.000 1.181 50 A CA 2.936 54.611 52.037 -0.603 0.000 0.620 50 A CB -0.477 18.442 19.000 -0.135 0.000 0.821 50 A HN -0.696 6.842 8.150 -0.821 0.119 0.443 51 E N -0.452 119.595 120.200 -0.256 0.000 2.051 51 E HA -0.390 3.889 4.350 -0.118 0.000 0.192 51 E C 2.511 179.022 176.600 -0.148 0.000 0.991 51 E CA 4.003 60.309 56.400 -0.157 0.000 0.799 51 E CB 0.002 29.629 29.700 -0.122 0.000 0.748 51 E HN 0.341 8.533 8.360 -0.280 0.000 0.449 52 D N -0.532 119.772 120.400 -0.160 0.000 2.117 52 D HA -0.212 4.421 4.640 -0.010 0.000 0.198 52 D C 2.333 178.566 176.300 -0.112 0.000 0.982 52 D CA 3.460 57.431 54.000 -0.048 0.000 0.828 52 D CB -0.399 40.416 40.800 0.026 0.000 0.967 52 D HN -0.176 8.067 8.370 -0.211 0.000 0.464 53 A N 0.287 122.896 122.820 -0.351 0.000 1.845 53 A HA -0.340 3.064 4.320 -1.526 0.000 0.215 53 A C 1.562 178.785 177.584 -0.603 0.000 1.195 53 A CA 3.314 54.879 52.037 -0.787 0.000 0.616 53 A CB -0.431 18.124 19.000 -0.742 0.000 0.832 53 A HN -0.212 7.716 8.150 -0.369 0.000 0.443 54 V N -1.402 118.304 119.914 -0.348 0.000 2.255 54 V HA -0.602 3.442 4.120 -0.126 0.000 0.247 54 V C 2.510 178.534 176.094 -0.116 0.000 1.051 54 V CA 4.834 67.038 62.300 -0.160 0.000 1.018 54 V CB -0.701 31.091 31.823 -0.052 0.000 0.641 54 V HN 0.326 8.211 8.190 -0.325 0.111 0.445 55 R N -1.955 118.486 120.500 -0.100 0.000 2.105 55 R HA -0.420 3.907 4.340 -0.022 0.000 0.239 55 R C 2.436 178.719 176.300 -0.028 0.000 1.135 55 R CA 3.515 59.589 56.100 -0.043 0.000 0.967 55 R CB -0.471 29.812 30.300 -0.028 0.000 0.861 55 R HN -0.172 8.027 8.270 -0.118 0.000 0.442 56 G N -1.442 107.322 108.800 -0.060 0.000 2.454 56 G HA2 -0.232 3.798 3.960 0.116 0.000 0.214 56 G HA3 -0.232 3.856 3.960 0.138 -0.045 0.214 56 G C 1.292 176.180 174.900 -0.021 0.000 1.217 56 G CA 1.391 46.514 45.100 0.039 0.000 0.799 56 G HN -0.195 7.818 8.290 -0.138 0.194 0.538 57 L N 1.165 122.278 121.223 -0.183 0.000 1.990 57 L HA -0.423 4.016 4.340 -0.009 -0.105 0.213 57 L C 2.310 179.175 176.870 -0.008 0.000 1.072 57 L CA 2.579 57.375 54.840 -0.074 0.000 0.755 57 L CB -0.342 41.666 42.059 -0.085 0.000 0.889 57 L HN 0.274 8.250 8.230 -0.424 0.000 0.432 58 D N -3.235 117.156 120.400 -0.014 0.000 2.144 58 D HA -0.198 4.457 4.640 0.025 0.000 0.199 58 D C 2.360 178.672 176.300 0.019 0.000 0.984 58 D CA 2.238 56.247 54.000 0.015 0.000 0.834 58 D CB 0.035 40.850 40.800 0.024 0.000 0.955 58 D HN -0.189 8.153 8.370 -0.048 0.000 0.465 59 G N -2.287 106.522 108.800 0.015 0.000 2.534 59 G HA2 -0.235 3.739 3.960 0.024 0.000 0.217 59 G HA3 -0.235 3.867 3.960 0.024 -0.128 0.217 59 G C -0.524 174.394 174.900 0.030 0.000 1.128 59 G CA 0.469 45.583 45.100 0.024 0.000 0.784 59 G HN -0.389 7.705 8.290 0.001 0.196 0.542 60 K N -1.678 118.743 120.400 0.035 0.000 2.579 60 K HA 0.155 4.494 4.320 0.032 0.000 0.257 60 K C -1.800 174.826 176.600 0.044 0.000 0.950 60 K CA -0.841 55.469 56.287 0.039 0.000 0.862 60 K CB 2.304 34.831 32.500 0.046 0.000 1.317 60 K HN -0.447 7.647 8.250 0.031 0.174 0.436 61 V N 1.539 121.475 119.914 0.036 0.000 3.388 61 V HA -0.177 4.050 4.120 0.038 -0.084 0.301 61 V C -0.711 175.412 176.094 0.050 0.000 1.160 61 V CA 0.110 62.433 62.300 0.038 0.000 1.277 61 V CB 0.334 32.174 31.823 0.029 0.000 1.018 61 V HN 0.061 8.269 8.190 0.031 0.000 0.504 62 I N 4.071 124.674 120.570 0.056 0.000 2.410 62 I HA 0.172 4.382 4.170 0.068 0.000 0.286 62 I C -0.604 175.546 176.117 0.054 0.000 1.009 62 I CA -1.979 59.363 61.300 0.070 0.000 1.111 62 I CB 0.755 38.821 38.000 0.109 0.000 1.262 62 I HN -0.091 8.040 8.210 0.050 0.110 0.443 63 C N 10.771 130.094 119.300 0.038 0.000 4.235 63 C HA -0.261 4.209 4.460 0.018 0.000 0.301 63 C C 0.492 175.498 174.990 0.027 0.000 1.409 63 C CA 0.414 59.449 59.018 0.030 0.000 2.024 63 C CB -0.876 26.890 27.740 0.043 0.000 1.286 63 C HN 0.695 8.943 8.230 0.029 0.000 0.746 64 G N -1.432 107.383 108.800 0.024 0.000 2.182 64 G HA2 -0.306 3.665 3.960 0.018 0.000 0.248 64 G HA3 -0.306 3.664 3.960 0.017 0.000 0.248 64 G C -0.949 173.964 174.900 0.021 0.000 1.042 64 G CA -0.027 45.085 45.100 0.020 0.000 0.775 64 G HN 0.098 8.394 8.290 0.024 0.009 0.501 65 S N 0.499 116.215 115.700 0.027 0.000 2.653 65 S HA 0.189 4.669 4.470 0.017 0.000 0.272 65 S C -0.323 174.292 174.600 0.025 0.000 1.221 65 S CA -0.688 57.527 58.200 0.024 0.000 1.149 65 S CB 0.888 64.106 63.200 0.030 0.000 1.029 65 S HN -0.153 8.143 8.310 0.032 0.033 0.481 66 R N 5.571 126.082 120.500 0.019 0.000 4.576 66 R HA 0.001 4.355 4.340 0.024 0.000 0.185 66 R C -1.214 175.093 176.300 0.012 0.000 1.837 66 R CA -0.906 55.206 56.100 0.019 0.000 1.520 66 R CB -2.280 28.031 30.300 0.018 0.000 1.403 66 R HN 0.463 8.742 8.270 0.016 0.000 0.831 67 V N 2.530 122.452 119.914 0.013 0.000 3.096 67 V HA -0.140 3.966 4.120 -0.023 0.000 0.306 67 V C -0.117 175.975 176.094 -0.003 0.000 1.088 67 V CA 0.024 62.321 62.300 -0.004 0.000 1.129 67 V CB 1.005 32.833 31.823 0.007 0.000 1.014 67 V HN -0.139 7.997 8.190 0.023 0.068 0.486 68 R N 3.943 124.418 120.500 -0.040 0.000 2.239 68 R HA 0.267 4.612 4.340 0.009 0.000 0.332 68 R C -1.355 174.937 176.300 -0.013 0.000 0.988 68 R CA -0.982 55.100 56.100 -0.030 0.000 0.859 68 R CB 0.677 30.938 30.300 -0.064 0.000 1.148 68 R HN 0.012 8.231 8.270 -0.085 0.000 0.482 69 V N 7.224 127.173 119.914 0.058 0.000 2.547 69 V HA 0.663 5.078 4.120 0.147 -0.207 0.299 69 V C -0.604 175.575 176.094 0.143 0.000 1.040 69 V CA -1.395 60.982 62.300 0.127 0.000 0.913 69 V CB 2.072 33.987 31.823 0.153 0.000 0.992 69 V HN 0.316 8.538 8.190 0.054 0.000 0.449 70 E N 4.608 124.933 120.200 0.208 0.000 2.449 70 E HA 0.250 4.707 4.350 0.178 0.000 0.278 70 E C -2.546 174.183 176.600 0.215 0.000 0.992 70 E CA -2.084 54.452 56.400 0.227 0.000 0.807 70 E CB 4.789 34.663 29.700 0.291 0.000 1.350 70 E HN 0.451 8.864 8.360 0.252 0.098 0.462 71 L N 1.670 123.008 121.223 0.191 0.000 2.305 71 L HA 0.361 4.733 4.340 0.055 0.000 0.284 71 L C -0.335 176.624 176.870 0.147 0.000 1.013 71 L CA -0.798 54.110 54.840 0.113 0.000 0.819 71 L CB 1.831 43.932 42.059 0.071 0.000 1.227 71 L HN 0.381 8.742 8.230 0.218 0.000 0.417 72 S N 4.822 120.521 115.700 -0.001 0.000 2.387 72 S HA -0.096 4.544 4.470 0.284 0.000 0.226 72 S C 0.325 174.985 174.600 0.100 0.000 1.026 72 S CA 2.136 60.379 58.200 0.071 0.000 0.972 72 S CB 0.624 63.705 63.200 -0.199 0.000 0.814 72 S HN 0.331 8.543 8.310 -0.164 0.000 0.477 73 T N -1.787 112.789 114.554 0.036 0.000 2.956 73 T HA 0.160 4.551 4.350 0.068 0.000 0.312 73 T C -1.538 173.166 174.700 0.007 0.000 1.151 73 T CA 0.099 62.221 62.100 0.037 0.000 1.024 73 T CB 2.473 71.355 68.868 0.023 0.000 1.140 73 T HN -0.707 7.528 8.240 -0.008 0.000 0.473 74 G N 4.121 112.915 108.800 -0.009 0.000 2.131 74 G HA2 -0.228 3.834 3.960 -0.037 0.000 0.201 74 G HA3 -0.228 3.715 3.960 -0.028 0.000 0.201 74 G C -1.427 173.435 174.900 -0.063 0.000 1.000 74 G CA 0.222 45.301 45.100 -0.034 0.000 0.680 74 G HN 0.198 8.518 8.290 -0.003 -0.033 0.514 75 M N 0.774 120.317 119.600 -0.095 0.000 1.960 75 M HA 0.404 4.807 4.480 -0.128 0.000 0.271 75 M C -2.549 173.549 176.300 -0.337 0.000 0.862 75 M CA -3.308 51.896 55.300 -0.160 0.000 0.854 75 M CB 2.475 35.014 32.600 -0.100 0.000 1.575 75 M HN -0.550 7.691 8.290 -0.081 0.000 0.375 76 P HA 0.125 4.337 4.420 -0.346 0.000 0.270 76 P C -1.158 175.941 177.300 -0.334 0.000 1.242 76 P CA -0.195 62.729 63.100 -0.293 0.000 0.768 76 P CB 0.550 32.158 31.700 -0.154 0.000 0.820 77 R N 3.109 123.317 120.500 -0.487 0.000 2.919 77 R HA 0.205 4.434 4.340 -0.185 0.000 0.260 77 R C 0.529 176.775 176.300 -0.091 0.000 1.067 77 R CA -1.467 54.454 56.100 -0.299 0.000 1.003 77 R CB 2.809 32.879 30.300 -0.383 0.000 1.192 77 R HN 0.132 8.016 8.270 -0.643 0.000 0.488 78 R N 0.689 121.193 120.500 0.008 0.000 2.300 78 R HA 0.105 4.462 4.340 0.028 0.000 0.199 78 R C -0.091 176.271 176.300 0.102 0.000 0.920 78 R CA 0.820 56.947 56.100 0.044 0.000 1.046 78 R CB -0.056 30.262 30.300 0.030 0.000 0.984 78 R HN 0.420 8.698 8.270 0.013 0.000 0.493 79 S N 0.983 116.793 115.700 0.183 0.000 2.632 79 S HA -0.019 4.528 4.470 0.128 0.000 0.254 79 S C 0.876 175.600 174.600 0.206 0.000 1.291 79 S CA -0.335 57.986 58.200 0.203 0.000 0.974 79 S CB 0.455 63.811 63.200 0.259 0.000 1.016 79 S HN -0.436 7.944 8.310 0.205 0.052 0.579 80 R N 0.494 121.070 120.500 0.126 0.000 4.779 80 R HA -0.055 4.343 4.340 0.096 0.000 0.217 80 R C -1.286 175.059 176.300 0.074 0.000 1.934 80 R CA -0.551 55.598 56.100 0.082 0.000 1.623 80 R CB -1.902 28.412 30.300 0.024 0.000 1.364 80 R HN 0.413 8.735 8.270 0.087 0.000 0.799 81 F N 1.540 121.503 119.950 0.021 0.000 2.541 81 F HA -0.196 4.347 4.527 0.027 0.000 0.378 81 F C 0.547 176.360 175.800 0.021 0.000 1.068 81 F CA 1.486 59.500 58.000 0.024 0.000 1.199 81 F CB 0.350 39.365 39.000 0.025 0.000 1.091 81 F HN -0.426 8.017 8.300 0.409 0.102 0.555 82 D N 4.900 125.351 120.400 0.086 0.000 2.201 82 D HA -0.017 4.669 4.640 0.076 0.000 0.209 82 D C 0.521 176.886 176.300 0.108 0.000 0.961 82 D CA 1.250 55.294 54.000 0.072 0.000 0.861 82 D CB 0.566 41.373 40.800 0.012 0.000 0.997 82 D HN 0.163 8.503 8.370 -0.049 0.000 0.486 83 R N 1.937 122.520 120.500 0.139 0.000 2.401 83 R HA 0.159 4.557 4.340 0.096 0.000 0.299 83 R C -1.812 174.591 176.300 0.172 0.000 1.064 83 R CA -1.374 54.813 56.100 0.146 0.000 1.000 83 R CB 0.212 30.605 30.300 0.155 0.000 0.973 83 R HN -0.290 8.052 8.270 0.119 0.000 0.438 84 P HA 0.257 4.718 4.420 0.069 0.000 0.269 84 P C -2.096 175.236 177.300 0.053 0.000 1.252 84 P CA -1.530 61.612 63.100 0.070 0.000 0.780 84 P CB -0.341 31.387 31.700 0.046 0.000 0.829 85 P HA 0.067 4.495 4.420 0.013 0.000 0.272 85 P C -1.229 176.063 177.300 -0.013 0.000 1.223 85 P CA -1.129 61.965 63.100 -0.010 0.000 0.784 85 P CB 1.647 33.293 31.700 -0.090 0.000 0.923 86 A N 1.735 124.547 122.820 -0.015 0.000 2.774 86 A HA 0.215 4.529 4.320 -0.009 0.000 0.326 86 A C -0.685 176.884 177.584 -0.026 0.000 1.478 86 A CA -0.887 51.141 52.037 -0.014 0.000 1.099 86 A CB -0.220 18.776 19.000 -0.007 0.000 1.148 86 A HN 0.361 8.637 8.150 -0.014 -0.134 0.519 87 R N 2.127 122.610 120.500 -0.029 0.000 2.072 87 R HA -0.005 4.311 4.340 -0.040 0.000 0.214 87 R C 0.509 176.794 176.300 -0.025 0.000 1.168 87 R CA 0.997 57.076 56.100 -0.034 0.000 1.020 87 R CB 0.581 30.857 30.300 -0.040 0.000 0.914 87 R HN 0.186 8.441 8.270 -0.025 0.000 0.449 88 R N -2.976 117.513 120.500 -0.019 0.000 3.015 88 R HA 0.286 4.617 4.340 -0.014 0.000 0.258 88 R C -0.687 175.609 176.300 -0.008 0.000 1.172 88 R CA -1.060 55.032 56.100 -0.014 0.000 1.003 88 R CB 1.384 31.676 30.300 -0.014 0.000 1.326 88 R HN -0.262 7.997 8.270 -0.017 0.000 0.449 89 K N 0.039 120.436 120.400 -0.005 0.000 2.107 89 K HA 0.044 4.364 4.320 -0.001 0.000 0.211 89 K C -0.324 176.278 176.600 0.002 0.000 1.024 89 K CA 0.268 56.555 56.287 -0.001 0.000 0.953 89 K CB 0.617 33.117 32.500 -0.000 0.000 0.831 89 K HN -0.242 8.004 8.250 -0.006 0.000 0.454 90 L N 0.070 121.295 121.223 0.003 0.000 3.092 90 L HA -0.229 4.117 4.340 0.010 0.000 0.617 90 L C -1.447 175.429 176.870 0.011 0.000 1.006 90 L CA 0.927 55.772 54.840 0.008 0.000 1.302 90 L CB -0.150 41.914 42.059 0.009 0.000 1.573 90 L HN 0.180 8.411 8.230 0.002 0.000 0.771 91 L N 0.771 122.002 121.223 0.012 0.000 2.459 91 L HA 0.098 4.445 4.340 0.013 0.000 0.276 91 L C 0.774 177.652 176.870 0.014 0.000 1.104 91 L CA 0.420 55.267 54.840 0.012 0.000 1.393 91 L CB 0.289 42.353 42.059 0.009 0.000 2.603 91 L HN -0.216 8.021 8.230 0.013 0.000 0.550 92 E N -0.483 119.724 120.200 0.013 0.000 2.107 92 E HA -0.074 4.283 4.350 0.012 0.000 0.191 92 E C -0.072 176.541 176.600 0.021 0.000 0.982 92 E CA 1.193 57.602 56.400 0.014 0.000 0.809 92 E CB 0.519 30.226 29.700 0.011 0.000 0.756 92 E HN 0.036 8.403 8.360 0.011 0.000 0.459 93 V N -0.038 119.892 119.914 0.026 0.000 2.713 93 V HA 0.109 4.256 4.120 0.045 0.000 0.307 93 V C -1.545 174.581 176.094 0.054 0.000 1.052 93 V CA -0.865 61.460 62.300 0.041 0.000 0.967 93 V CB 0.689 32.535 31.823 0.037 0.000 1.019 93 V HN -0.542 7.661 8.190 0.022 0.000 0.459 94 L N 2.431 123.704 121.223 0.084 0.000 2.592 94 L HA 0.285 4.681 4.340 0.093 0.000 0.258 94 L C -1.683 175.290 176.870 0.171 0.000 0.926 94 L CA 0.007 54.904 54.840 0.094 0.000 0.885 94 L CB 2.287 44.372 42.059 0.043 0.000 1.380 94 L HN -0.174 8.116 8.230 0.099 0.000 0.415 95 F N 5.461 125.409 119.950 -0.003 0.000 2.689 95 F HA 0.318 4.842 4.527 -0.005 0.000 0.332 95 F C -1.224 174.575 175.800 -0.002 0.000 1.209 95 F CA 0.813 58.810 58.000 -0.004 0.000 1.028 95 F CB 1.541 40.538 39.000 -0.006 0.000 1.291 95 F HN 0.094 8.505 8.300 0.185 0.000 0.500 96 N N 5.956 124.508 118.700 -0.246 0.000 2.377 96 N HA 0.049 4.815 4.740 0.044 0.000 0.259 96 N C -1.031 174.361 175.510 -0.197 0.000 1.332 96 N CA 0.022 53.009 53.050 -0.105 0.000 0.877 96 N CB 1.428 39.873 38.487 -0.071 0.000 1.299 96 N HN 0.316 8.371 8.380 -0.541 0.000 0.501 97 G N 1.073 109.586 108.800 -0.478 0.000 2.623 97 G HA2 -0.173 3.616 3.960 -0.284 0.000 0.281 97 G HA3 -0.173 3.739 3.960 -0.079 0.000 0.281 97 G C -1.424 173.293 174.900 -0.306 0.000 1.087 97 G CA -0.653 44.265 45.100 -0.303 0.000 1.244 97 G HN -0.333 7.330 8.290 -1.044 0.000 0.544 98 P HA -0.083 4.210 4.420 -0.212 0.000 0.226 98 P C -0.496 176.716 177.300 -0.146 0.000 1.153 98 P CA 0.321 63.261 63.100 -0.268 0.000 0.777 98 P CB 0.601 32.121 31.700 -0.300 0.000 0.794 99 L N 1.640 122.787 121.223 -0.126 0.000 2.410 99 L HA -0.041 4.262 4.340 -0.062 0.000 0.273 99 L C 0.523 177.369 176.870 -0.040 0.000 1.152 99 L CA -0.141 54.653 54.840 -0.076 0.000 0.855 99 L CB 0.925 42.928 42.059 -0.094 0.000 1.129 99 L HN -0.699 7.385 8.230 -0.162 0.049 0.463 100 E N 4.288 124.482 120.200 -0.010 0.000 2.476 100 E HA -0.110 4.266 4.350 0.044 0.000 0.191 100 E C -0.059 176.615 176.600 0.123 0.000 1.064 100 E CA -0.174 56.250 56.400 0.040 0.000 0.866 100 E CB 0.009 29.722 29.700 0.022 0.000 0.952 100 E HN 0.292 8.641 8.360 -0.019 0.000 0.492 101 H N 0.000 119.071 119.070 0.001 0.000 2.539 101 H HA 0.000 4.563 4.556 0.012 0.000 0.296 101 H CA 0.000 56.052 56.048 0.007 0.000 1.023 101 H CB 0.000 29.766 29.762 0.007 0.000 1.292 101 H HN 0.000 8.171 8.280 -0.026 0.093 0.496