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 2h45_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSHLVAT SESVTEITAS SFVVSWVSAS DTVSGFRVEY ELSEEGDEPQ DATA SEQUENCE YLDLPSTATS VNIPDLLPGR KYIVNVYQIS EDGEQSLILS TSQTT 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 1 G C 0.000 174.885 174.900 -0.025 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 P HA -0.042 4.339 4.420 -0.065 0.000 0.265 2 P C -0.992 176.223 177.300 -0.142 0.000 1.193 2 P CA -0.724 62.318 63.100 -0.096 0.000 0.765 2 P CB 0.817 32.444 31.700 -0.121 0.000 0.823 3 L N 3.203 124.370 121.223 -0.094 0.000 2.307 3 L HA 0.086 4.399 4.340 -0.045 0.000 0.282 3 L C 1.003 177.820 176.870 -0.090 0.000 1.051 3 L CA 0.193 54.994 54.840 -0.065 0.000 0.804 3 L CB 1.048 43.100 42.059 -0.012 0.000 1.197 3 L HN -0.073 8.116 8.230 -0.067 0.000 0.431 4 G N 4.566 113.331 108.800 -0.058 0.000 2.234 4 G HA2 -0.368 3.631 3.960 0.066 0.000 0.260 4 G HA3 -0.368 3.580 3.960 -0.020 0.000 0.260 4 G C -1.302 173.533 174.900 -0.109 0.000 0.987 4 G CA 0.016 45.103 45.100 -0.022 0.000 0.625 4 G HN 0.786 9.096 8.290 0.033 0.000 0.532 5 S N 0.816 116.303 115.700 -0.355 0.000 2.472 5 S HA 0.141 4.511 4.470 -0.167 0.000 0.303 5 S C -0.772 173.347 174.600 -0.802 0.000 1.099 5 S CA -0.682 57.301 58.200 -0.362 0.000 1.077 5 S CB 0.939 64.003 63.200 -0.226 0.000 1.031 5 S HN -0.462 7.488 8.310 -0.411 0.113 0.487 6 H N 3.123 122.191 119.070 -0.003 0.000 3.723 6 H HA 0.137 4.691 4.556 -0.003 0.000 0.254 6 H C -0.819 174.507 175.328 -0.004 0.000 1.097 6 H CA -0.467 55.579 56.048 -0.003 0.000 1.170 6 H CB 1.679 31.438 29.762 -0.004 0.000 1.378 6 H HN 0.364 8.622 8.280 -0.037 0.000 0.834 7 L N 0.160 121.433 121.223 0.084 0.000 2.865 7 L HA -0.099 4.275 4.340 0.057 0.000 0.283 7 L C -0.102 176.788 176.870 0.034 0.000 1.101 7 L CA 1.162 56.032 54.840 0.050 0.000 1.061 7 L CB -0.934 41.140 42.059 0.025 0.000 1.437 7 L HN -0.537 7.728 8.230 0.059 0.000 0.460 8 V N 5.456 125.393 119.914 0.038 0.000 3.307 8 V HA -0.084 4.047 4.120 0.019 0.000 0.244 8 V C 0.119 176.223 176.094 0.016 0.000 1.196 8 V CA -0.151 62.163 62.300 0.025 0.000 1.132 8 V CB 0.424 32.265 31.823 0.030 0.000 0.875 8 V HN 0.367 8.585 8.190 0.046 0.000 0.468 9 A N -1.390 121.440 122.820 0.016 0.000 3.420 9 A HA -0.372 3.953 4.320 0.009 0.000 0.269 9 A C 1.028 178.616 177.584 0.006 0.000 1.122 9 A CA 1.366 53.409 52.037 0.010 0.000 1.023 9 A CB -1.457 17.548 19.000 0.008 0.000 1.099 9 A HN 0.402 8.565 8.150 0.022 0.000 0.860 10 T N -1.529 113.029 114.554 0.007 0.000 3.037 10 T HA -0.549 3.804 4.350 0.004 0.000 0.123 10 T C 0.516 175.216 174.700 0.000 0.000 1.771 10 T CA 3.004 65.106 62.100 0.003 0.000 0.871 10 T CB -0.702 68.167 68.868 0.001 0.000 0.921 10 T HN 0.176 8.295 8.240 0.011 0.128 0.425 11 S N 1.946 117.644 115.700 -0.003 0.000 2.526 11 S HA 0.173 4.641 4.470 -0.003 0.000 0.220 11 S C -1.983 172.614 174.600 -0.005 0.000 1.159 11 S CA -0.540 57.657 58.200 -0.004 0.000 1.196 11 S CB 0.029 63.225 63.200 -0.007 0.000 1.225 11 S HN -0.058 8.250 8.310 -0.003 0.000 0.432 12 E N 2.409 122.607 120.200 -0.003 0.000 1.121 12 E HA -0.410 3.939 4.350 -0.001 0.000 0.340 12 E C -0.581 176.015 176.600 -0.006 0.000 1.411 12 E CA 0.777 57.176 56.400 -0.002 0.000 1.268 12 E CB 0.232 29.932 29.700 -0.000 0.000 0.516 12 E HN 0.020 8.379 8.360 -0.001 0.000 0.350 13 S N 3.357 119.052 115.700 -0.008 0.000 2.631 13 S HA -0.093 4.368 4.470 -0.015 0.000 0.217 13 S C 0.111 174.704 174.600 -0.012 0.000 0.958 13 S CA 1.163 59.355 58.200 -0.013 0.000 0.920 13 S CB 0.327 63.517 63.200 -0.018 0.000 0.776 13 S HN 0.204 8.510 8.310 -0.007 0.000 0.517 14 V N 2.274 122.186 119.914 -0.004 0.000 2.847 14 V HA 0.067 4.187 4.120 0.002 0.000 0.364 14 V C -1.150 174.949 176.094 0.009 0.000 1.374 14 V CA -0.730 61.572 62.300 0.005 0.000 1.542 14 V CB -1.561 30.269 31.823 0.012 0.000 1.471 14 V HN -0.210 7.891 8.190 -0.002 0.088 0.557 15 T N 3.752 118.305 114.554 -0.002 0.000 2.856 15 T HA 0.062 4.409 4.350 -0.004 0.000 0.292 15 T C -0.644 174.051 174.700 -0.008 0.000 0.980 15 T CA 0.788 62.884 62.100 -0.007 0.000 1.091 15 T CB 0.863 69.721 68.868 -0.016 0.000 0.936 15 T HN -0.623 7.539 8.240 -0.008 0.073 0.503 16 E N 2.479 122.668 120.200 -0.017 0.000 1.631 16 E HA -0.071 4.252 4.350 -0.046 0.000 0.211 16 E C 0.421 176.967 176.600 -0.090 0.000 1.030 16 E CA 0.456 56.834 56.400 -0.037 0.000 1.203 16 E CB -0.872 28.838 29.700 0.016 0.000 4.325 16 E HN 0.177 8.525 8.360 -0.020 0.000 0.835 17 I N 1.863 122.389 120.570 -0.073 0.000 3.187 17 I HA -0.497 3.589 4.170 -0.140 0.000 0.193 17 I C 0.593 176.625 176.117 -0.142 0.000 0.840 17 I CA 3.636 64.872 61.300 -0.107 0.000 1.121 17 I CB -0.823 37.143 38.000 -0.057 0.000 0.859 17 I HN 0.242 8.433 8.210 -0.032 0.000 0.334 18 T N -2.231 112.265 114.554 -0.096 0.000 2.076 18 T HA -0.404 3.902 4.350 -0.072 0.000 0.264 18 T C -0.048 174.577 174.700 -0.126 0.000 1.051 18 T CA 1.041 63.086 62.100 -0.091 0.000 2.020 18 T CB 0.377 69.200 68.868 -0.075 0.000 1.024 18 T HN -0.181 8.016 8.240 -0.072 0.000 0.392 19 A N 3.513 126.267 122.820 -0.110 0.000 2.887 19 A HA -0.389 3.876 4.320 -0.091 0.000 0.257 19 A C -0.675 176.789 177.584 -0.199 0.000 1.372 19 A CA 1.089 53.052 52.037 -0.124 0.000 0.879 19 A CB -1.118 17.813 19.000 -0.115 0.000 1.082 19 A HN 0.627 8.726 8.150 -0.085 0.000 0.703 20 S N -8.052 107.515 115.700 -0.222 0.000 3.445 20 S HA -0.386 3.885 4.470 -0.286 0.027 0.319 20 S C -0.283 173.910 174.600 -0.678 0.000 1.209 20 S CA 0.883 58.876 58.200 -0.346 0.000 0.934 20 S CB -1.152 61.895 63.200 -0.255 0.000 0.999 20 S HN 0.240 8.371 8.310 -0.166 0.080 0.582 21 S N 0.206 115.589 115.700 -0.529 0.000 2.634 21 S HA 0.065 4.275 4.470 -0.702 -0.162 0.254 21 S C -0.588 173.555 174.600 -0.762 0.000 1.299 21 S CA 1.249 59.086 58.200 -0.604 0.000 0.974 21 S CB 1.541 64.559 63.200 -0.303 0.000 1.001 21 S HN -0.030 7.836 8.310 -0.344 0.238 0.584 22 F N -3.438 116.400 119.950 -0.187 0.000 2.591 22 F HA 0.192 4.777 4.527 -0.105 -0.122 0.309 22 F C -1.404 174.334 175.800 -0.102 0.000 1.098 22 F CA -1.093 56.825 58.000 -0.136 0.000 0.937 22 F CB 4.319 43.230 39.000 -0.150 0.000 1.250 22 F HN -0.603 7.545 8.300 -0.253 0.000 0.447 23 V N 3.940 123.942 119.914 0.146 0.000 2.293 23 V HA 0.254 4.549 4.120 0.043 -0.149 0.275 23 V C -1.303 174.823 176.094 0.054 0.000 1.021 23 V CA -0.527 61.807 62.300 0.057 0.000 0.815 23 V CB 1.056 32.885 31.823 0.009 0.000 1.025 23 V HN 0.195 8.494 8.190 0.181 0.000 0.448 24 V N 8.978 128.941 119.914 0.081 0.000 2.459 24 V HA 0.303 4.456 4.120 0.055 0.000 0.295 24 V C -1.535 174.611 176.094 0.087 0.000 1.029 24 V CA -1.353 61.011 62.300 0.107 0.000 0.874 24 V CB 2.081 34.002 31.823 0.164 0.000 0.985 24 V HN 0.130 8.384 8.190 0.106 0.000 0.438 25 S N 4.871 120.571 115.700 -0.001 0.000 2.566 25 S HA 0.631 4.791 4.470 -0.689 -0.104 0.298 25 S C -1.060 173.521 174.600 -0.031 0.000 1.083 25 S CA -1.432 56.607 58.200 -0.268 0.000 0.978 25 S CB 2.612 65.635 63.200 -0.295 0.000 1.073 25 S HN 0.047 8.371 8.310 0.023 0.000 0.491 26 W N 0.357 121.579 121.300 -0.130 0.000 3.179 26 W HA 0.259 4.866 4.660 -0.088 0.000 0.372 26 W C -2.183 174.264 176.519 -0.121 0.000 1.137 26 W CA -1.176 56.098 57.345 -0.119 0.000 1.100 26 W CB 0.832 30.212 29.460 -0.132 0.000 1.503 26 W HN 0.549 7.968 8.180 -1.269 0.000 0.601 27 V N 0.956 121.013 119.914 0.239 0.000 2.487 27 V HA 0.172 4.292 4.120 -0.000 0.000 0.298 27 V C -0.254 176.005 176.094 0.275 0.000 1.028 27 V CA -1.316 61.063 62.300 0.131 0.000 0.860 27 V CB 1.229 33.101 31.823 0.081 0.000 0.991 27 V HN -0.056 8.347 8.190 0.355 0.000 0.427 28 S N 6.859 122.712 115.700 0.255 0.000 2.575 28 S HA -0.210 4.651 4.470 0.651 0.000 0.295 28 S C -0.049 174.716 174.600 0.275 0.000 1.267 28 S CA 1.317 59.764 58.200 0.411 0.000 1.074 28 S CB 0.333 63.777 63.200 0.408 0.000 0.829 28 S HN 0.269 8.658 8.310 0.131 0.000 0.497 29 A N 4.558 127.541 122.820 0.272 0.000 2.278 29 A HA -0.042 4.355 4.320 0.128 0.000 0.212 29 A C -1.503 176.150 177.584 0.114 0.000 1.213 29 A CA 0.210 52.339 52.037 0.153 0.000 0.840 29 A CB -0.128 18.944 19.000 0.120 0.000 0.866 29 A HN 0.396 8.769 8.150 0.371 0.000 0.489 30 S N -3.301 112.478 115.700 0.133 0.000 2.579 30 S HA 0.110 4.620 4.470 0.067 0.000 0.290 30 S C -1.212 173.439 174.600 0.085 0.000 1.123 30 S CA -0.099 58.148 58.200 0.079 0.000 0.894 30 S CB 1.800 65.022 63.200 0.036 0.000 1.095 30 S HN -0.778 7.564 8.310 0.202 0.089 0.450 31 D N 2.149 122.588 120.400 0.065 0.000 2.340 31 D HA 0.091 4.788 4.640 0.095 0.000 0.220 31 D C 0.642 176.961 176.300 0.032 0.000 1.039 31 D CA 0.863 54.902 54.000 0.064 0.000 0.866 31 D CB -0.050 40.783 40.800 0.054 0.000 0.913 31 D HN 0.375 8.778 8.370 0.054 0.000 0.523 32 T N -6.532 108.029 114.554 0.012 0.000 3.129 32 T HA -0.153 4.196 4.350 -0.002 0.000 0.251 32 T C -0.294 174.381 174.700 -0.042 0.000 1.117 32 T CA 0.081 62.176 62.100 -0.009 0.000 1.034 32 T CB 0.183 69.046 68.868 -0.008 0.000 0.968 32 T HN -0.470 7.707 8.240 0.017 0.073 0.526 33 V N 1.343 121.213 119.914 -0.072 0.000 2.694 33 V HA -0.365 3.785 4.120 -0.179 -0.137 0.306 33 V C -0.371 175.630 176.094 -0.155 0.000 1.054 33 V CA 1.119 63.307 62.300 -0.186 0.000 1.161 33 V CB 0.361 31.949 31.823 -0.393 0.000 0.916 33 V HN -0.765 7.336 8.190 -0.038 0.066 0.490 34 S N 5.296 120.901 115.700 -0.158 0.000 2.503 34 S HA 0.056 4.495 4.470 -0.053 0.000 0.217 34 S C -0.694 173.853 174.600 -0.090 0.000 0.999 34 S CA 1.934 60.080 58.200 -0.090 0.000 0.914 34 S CB 1.436 64.597 63.200 -0.064 0.000 0.782 34 S HN 1.181 9.241 8.310 -0.180 0.141 0.520 35 G N -1.249 107.425 108.800 -0.209 0.000 2.342 35 G HA2 0.226 4.218 3.960 0.016 0.000 0.297 35 G HA3 0.226 4.173 3.960 -0.018 0.002 0.297 35 G C -3.369 171.302 174.900 -0.383 0.000 1.313 35 G CA 0.628 45.651 45.100 -0.129 0.000 0.830 35 G HN -0.778 7.269 8.290 -0.335 0.043 0.506 36 F N -2.522 117.497 119.950 0.115 0.000 2.577 36 F HA 0.858 5.550 4.527 0.060 -0.129 0.318 36 F C -1.558 174.293 175.800 0.085 0.000 1.065 36 F CA -1.418 56.639 58.000 0.095 0.000 0.929 36 F CB 5.572 44.673 39.000 0.168 0.000 1.237 36 F HN 1.035 9.406 8.300 0.334 0.129 0.468 37 R N 1.469 122.124 120.500 0.260 0.000 2.502 37 R HA 0.915 5.645 4.340 0.239 -0.246 0.300 37 R C -1.797 174.657 176.300 0.256 0.000 0.984 37 R CA -1.283 54.961 56.100 0.241 0.000 0.882 37 R CB 3.808 34.217 30.300 0.183 0.000 1.180 37 R HN 1.074 9.395 8.270 0.258 0.103 0.444 38 V N 6.535 126.597 119.914 0.246 0.000 2.483 38 V HA 0.433 4.744 4.120 0.086 -0.140 0.295 38 V C -1.775 174.518 176.094 0.332 0.000 1.035 38 V CA -0.696 61.722 62.300 0.197 0.000 0.896 38 V CB 2.259 34.166 31.823 0.140 0.000 0.986 38 V HN 1.015 9.250 8.190 0.268 0.116 0.447 39 E N 6.765 127.146 120.200 0.301 0.000 2.224 39 E HA 1.024 5.598 4.350 -0.077 -0.270 0.265 39 E C -1.725 174.986 176.600 0.184 0.000 0.878 39 E CA -2.785 53.692 56.400 0.129 0.000 0.759 39 E CB 3.852 33.657 29.700 0.174 0.000 1.164 39 E HN 0.338 8.847 8.360 0.247 0.000 0.414 40 Y N 2.384 122.665 120.300 -0.033 0.000 2.421 40 Y HA 1.121 6.017 4.550 0.101 -0.286 0.339 40 Y C -2.116 173.851 175.900 0.112 0.000 0.996 40 Y CA -2.906 55.247 58.100 0.089 0.000 1.046 40 Y CB 2.847 41.398 38.460 0.153 0.000 1.226 40 Y HN -0.105 7.895 8.280 -0.466 0.000 0.445 41 E N 1.478 121.761 120.200 0.138 0.000 2.429 41 E HA 0.453 4.781 4.350 -0.038 0.000 0.276 41 E C -2.243 174.339 176.600 -0.031 0.000 0.953 41 E CA -2.398 54.004 56.400 0.003 0.000 0.787 41 E CB 4.434 34.075 29.700 -0.097 0.000 1.307 41 E HN -0.077 8.418 8.360 0.225 0.000 0.458 42 L N 1.229 122.318 121.223 -0.223 0.000 2.410 42 L HA 0.283 4.414 4.340 -0.679 -0.198 0.273 42 L C 1.178 177.938 176.870 -0.183 0.000 1.144 42 L CA 0.032 54.636 54.840 -0.392 0.000 0.863 42 L CB 0.183 42.016 42.059 -0.378 0.000 1.140 42 L HN 0.604 8.729 8.230 -0.175 0.000 0.463 43 S N 4.738 120.352 115.700 -0.144 0.000 2.453 43 S HA -0.187 4.254 4.470 -0.047 0.000 0.231 43 S C 0.803 175.365 174.600 -0.064 0.000 1.005 43 S CA 2.374 60.534 58.200 -0.066 0.000 0.949 43 S CB 0.144 63.326 63.200 -0.030 0.000 0.774 43 S HN 0.952 9.022 8.310 -0.184 0.130 0.510 44 E N 2.043 122.189 120.200 -0.090 0.000 2.034 44 E HA -0.171 4.152 4.350 -0.044 0.000 0.192 44 E C 1.710 178.272 176.600 -0.064 0.000 0.963 44 E CA 1.403 57.764 56.400 -0.065 0.000 0.831 44 E CB -0.185 29.477 29.700 -0.064 0.000 0.801 44 E HN -0.471 7.768 8.360 -0.135 0.040 0.463 45 E N -1.992 118.159 120.200 -0.082 0.000 2.118 45 E HA -0.244 4.077 4.350 -0.048 0.000 0.195 45 E C 0.887 177.451 176.600 -0.060 0.000 0.992 45 E CA 0.921 57.281 56.400 -0.066 0.000 0.804 45 E CB 0.079 29.734 29.700 -0.075 0.000 0.741 45 E HN 0.151 8.446 8.360 -0.108 0.000 0.458 46 G N -0.070 108.686 108.800 -0.074 0.000 2.147 46 G HA2 -0.316 3.722 3.960 -0.061 0.000 0.244 46 G HA3 -0.316 3.618 3.960 -0.044 0.000 0.244 46 G C -1.117 173.748 174.900 -0.059 0.000 1.005 46 G CA -0.036 45.029 45.100 -0.058 0.000 0.713 46 G HN -0.538 7.677 8.290 -0.098 0.016 0.515 47 D N -0.706 119.651 120.400 -0.072 0.000 2.341 47 D HA -0.144 4.467 4.640 -0.048 0.000 0.235 47 D C 0.186 176.443 176.300 -0.071 0.000 1.265 47 D CA 0.080 54.041 54.000 -0.064 0.000 0.888 47 D CB 0.593 41.353 40.800 -0.066 0.000 1.192 47 D HN -0.296 7.984 8.370 -0.088 0.036 0.462 48 E N -1.865 118.296 120.200 -0.065 0.000 2.415 48 E HA -0.104 4.211 4.350 -0.058 0.000 0.262 48 E C -1.499 175.013 176.600 -0.146 0.000 1.038 48 E CA -0.953 55.402 56.400 -0.075 0.000 0.921 48 E CB -0.533 29.138 29.700 -0.048 0.000 0.950 48 E HN 0.140 8.469 8.360 -0.051 0.000 0.438 49 P HA -0.045 4.134 4.420 -0.401 0.000 0.277 49 P C -1.085 175.861 177.300 -0.591 0.000 1.240 49 P CA -0.649 62.206 63.100 -0.408 0.000 0.798 49 P CB 0.969 32.429 31.700 -0.400 0.000 0.979 50 Q N 0.493 119.772 119.800 -0.869 0.000 2.306 50 Q HA 0.353 4.442 4.340 -0.419 0.000 0.265 50 Q C -1.182 174.353 176.000 -0.775 0.000 1.022 50 Q CA -0.868 54.495 55.803 -0.733 0.000 0.853 50 Q CB 3.861 32.121 28.738 -0.796 0.000 1.327 50 Q HN -0.089 7.588 8.270 -0.988 0.000 0.449 51 Y N -0.252 120.042 120.300 -0.009 0.000 2.409 51 Y HA 0.876 5.732 4.550 0.119 -0.234 0.343 51 Y C 0.063 176.053 175.900 0.151 0.000 0.973 51 Y CA -1.402 56.748 58.100 0.083 0.000 1.064 51 Y CB 2.741 41.222 38.460 0.035 0.000 1.207 51 Y HN 0.097 8.406 8.280 0.048 0.000 0.452 52 L N 2.575 124.006 121.223 0.347 0.000 2.365 52 L HA 0.293 4.772 4.340 0.232 0.000 0.273 52 L C -1.730 175.284 176.870 0.240 0.000 1.000 52 L CA -1.267 53.733 54.840 0.266 0.000 0.819 52 L CB 2.813 45.024 42.059 0.254 0.000 1.284 52 L HN 0.747 9.203 8.230 0.377 0.000 0.418 53 D N 3.206 123.723 120.400 0.195 0.000 2.217 53 D HA 0.878 5.864 4.640 0.205 -0.223 0.243 53 D C -0.863 175.557 176.300 0.199 0.000 1.054 53 D CA -0.790 53.320 54.000 0.184 0.000 0.838 53 D CB 1.957 42.835 40.800 0.129 0.000 1.162 53 D HN 0.034 8.508 8.370 0.173 0.000 0.472 54 L N 0.978 122.359 121.223 0.264 0.000 2.354 54 L HA 0.637 5.104 4.340 0.213 0.000 0.264 54 L C -2.121 174.940 176.870 0.318 0.000 1.008 54 L CA -3.487 51.526 54.840 0.288 0.000 0.819 54 L CB 2.573 44.853 42.059 0.369 0.000 1.339 54 L HN 0.737 9.027 8.230 0.299 0.120 0.420 55 P HA 0.149 4.667 4.420 0.164 0.000 0.270 55 P C 1.075 178.595 177.300 0.367 0.000 1.223 55 P CA -0.682 62.553 63.100 0.225 0.000 0.785 55 P CB 0.458 32.249 31.700 0.151 0.000 0.923 56 S N -0.217 115.625 115.700 0.237 0.000 2.465 56 S HA -0.372 4.223 4.470 0.208 0.000 0.241 56 S C 0.728 175.589 174.600 0.434 0.000 1.000 56 S CA 3.914 62.278 58.200 0.273 0.000 0.964 56 S CB -0.463 62.779 63.200 0.070 0.000 0.763 56 S HN 0.366 8.757 8.310 0.136 0.000 0.512 57 T N -3.395 111.323 114.554 0.274 0.000 3.081 57 T HA -0.056 4.396 4.350 0.170 0.000 0.250 57 T C -0.700 174.072 174.700 0.119 0.000 1.100 57 T CA -0.481 61.723 62.100 0.173 0.000 1.038 57 T CB -0.206 68.721 68.868 0.098 0.000 0.962 57 T HN -0.293 8.016 8.240 0.226 0.066 0.516 58 A N 1.328 124.254 122.820 0.176 0.000 2.363 58 A HA 0.167 4.451 4.320 -0.060 0.000 0.270 58 A C -0.513 176.902 177.584 -0.281 0.000 1.121 58 A CA 0.043 52.085 52.037 0.008 0.000 0.800 58 A CB 0.982 20.064 19.000 0.136 0.000 1.052 58 A HN 0.001 8.149 8.150 0.331 0.201 0.493 59 T N -3.778 110.439 114.554 -0.561 0.000 3.209 59 T HA 0.081 3.564 4.350 -1.445 0.000 0.295 59 T C -1.691 171.907 174.700 -1.836 0.000 0.977 59 T CA -0.670 60.718 62.100 -1.187 0.000 0.922 59 T CB 0.511 68.953 68.868 -0.710 0.000 1.152 59 T HN 0.216 8.194 8.240 -0.436 0.000 0.527 60 S N -0.057 114.851 115.700 -1.320 0.000 2.543 60 S HA 0.697 4.409 4.470 -1.514 -0.150 0.274 60 S C -2.533 171.825 174.600 -0.402 0.000 1.149 60 S CA -0.746 56.841 58.200 -1.022 0.000 0.866 60 S CB 2.732 65.592 63.200 -0.566 0.000 1.111 60 S HN -0.824 7.002 8.310 -0.807 0.000 0.457 61 V N 0.729 120.573 119.914 -0.116 0.000 3.120 61 V HA 0.289 4.409 4.120 -0.000 0.000 0.303 61 V C -2.708 173.417 176.094 0.051 0.000 1.238 61 V CA -1.273 61.061 62.300 0.057 0.000 1.008 61 V CB 3.880 35.844 31.823 0.235 0.000 1.064 61 V HN 0.452 8.588 8.190 -0.091 0.000 0.434 62 N N 5.038 123.744 118.700 0.009 0.000 2.419 62 N HA 0.550 5.523 4.740 -0.005 -0.236 0.277 62 N C -0.696 174.770 175.510 -0.074 0.000 1.006 62 N CA -1.148 51.888 53.050 -0.024 0.000 0.923 62 N CB 1.339 39.800 38.487 -0.043 0.000 1.140 62 N HN 0.068 8.451 8.380 0.005 0.000 0.488 63 I N 5.429 125.914 120.570 -0.141 0.000 2.287 63 I HA 0.432 4.417 4.170 -0.309 0.000 0.290 63 I C -2.409 173.499 176.117 -0.348 0.000 1.069 63 I CA -2.807 58.293 61.300 -0.333 0.000 1.237 63 I CB -0.222 37.444 38.000 -0.556 0.000 1.418 63 I HN 0.482 8.641 8.210 -0.086 0.000 0.481 64 P HA 0.311 4.596 4.420 -0.225 0.000 0.284 64 P C -0.598 176.606 177.300 -0.160 0.000 1.292 64 P CA -1.164 61.819 63.100 -0.193 0.000 0.800 64 P CB 1.272 32.907 31.700 -0.108 0.000 1.188 65 D N -5.366 114.969 120.400 -0.109 0.000 2.772 65 D HA -0.324 4.293 4.640 -0.038 0.000 0.233 65 D C -0.903 175.378 176.300 -0.031 0.000 1.143 65 D CA 1.121 55.096 54.000 -0.042 0.000 0.700 65 D CB -1.559 39.252 40.800 0.019 0.000 1.076 65 D HN 0.204 8.506 8.370 -0.113 0.000 0.430 66 L N -3.904 117.227 121.223 -0.153 0.000 2.379 66 L HA 0.062 4.394 4.340 -0.013 0.000 0.269 66 L C 0.395 177.252 176.870 -0.022 0.000 1.084 66 L CA -0.935 53.793 54.840 -0.185 0.000 0.802 66 L CB 1.270 42.925 42.059 -0.674 0.000 1.175 66 L HN -0.546 7.537 8.230 -0.219 0.015 0.448 67 L N 3.245 124.608 121.223 0.235 0.000 2.283 67 L HA 0.357 4.754 4.340 0.095 0.000 0.287 67 L C -1.979 174.998 176.870 0.178 0.000 1.073 67 L CA -2.106 52.849 54.840 0.191 0.000 0.822 67 L CB -0.046 42.138 42.059 0.209 0.000 1.186 67 L HN 1.289 9.864 8.230 0.575 0.000 0.436 68 P HA -0.228 4.218 4.420 0.043 0.000 0.266 68 P C 0.425 177.779 177.300 0.090 0.000 1.195 68 P CA 0.356 63.489 63.100 0.055 0.000 0.768 68 P CB 0.259 31.965 31.700 0.011 0.000 0.838 69 G N 0.576 109.439 108.800 0.105 0.000 2.143 69 G HA2 -0.428 3.583 3.960 0.085 0.000 0.249 69 G HA3 -0.428 3.571 3.960 0.064 0.000 0.249 69 G C -0.995 173.967 174.900 0.103 0.000 0.981 69 G CA 0.283 45.437 45.100 0.090 0.000 0.665 69 G HN 0.112 8.469 8.290 0.111 0.000 0.528 70 R N -0.691 119.913 120.500 0.173 0.000 2.740 70 R HA 0.383 4.745 4.340 0.036 0.000 0.282 70 R C -1.509 174.909 176.300 0.197 0.000 0.969 70 R CA -2.670 53.492 56.100 0.104 0.000 0.918 70 R CB 2.455 32.752 30.300 -0.005 0.000 1.175 70 R HN -0.235 8.134 8.270 0.249 0.050 0.464 71 K N 2.591 123.015 120.400 0.040 0.000 2.183 71 K HA 0.515 5.178 4.320 0.320 -0.151 0.274 71 K C -0.734 175.869 176.600 0.005 0.000 1.009 71 K CA -0.561 55.806 56.287 0.132 0.000 0.888 71 K CB 1.697 34.231 32.500 0.058 0.000 1.078 71 K HN 0.390 8.614 8.250 -0.042 0.000 0.459 72 Y N 4.007 124.390 120.300 0.139 0.000 2.509 72 Y HA 0.832 5.671 4.550 0.129 -0.212 0.341 72 Y C -0.361 175.562 175.900 0.037 0.000 1.038 72 Y CA -2.022 56.164 58.100 0.143 0.000 1.089 72 Y CB 4.107 42.765 38.460 0.330 0.000 1.241 72 Y HN 1.043 9.539 8.280 0.535 0.106 0.468 73 I N 0.908 121.593 120.570 0.193 0.000 2.339 73 I HA 0.044 4.246 4.170 0.052 0.000 0.290 73 I C -1.469 174.723 176.117 0.126 0.000 0.994 73 I CA -0.376 60.983 61.300 0.098 0.000 1.191 73 I CB 1.219 39.253 38.000 0.057 0.000 1.343 73 I HN 0.921 9.149 8.210 0.206 0.105 0.458 74 V N 8.646 128.598 119.914 0.064 0.000 2.459 74 V HA 0.797 5.268 4.120 0.150 -0.260 0.295 74 V C -1.374 174.717 176.094 -0.005 0.000 1.029 74 V CA -2.103 60.239 62.300 0.070 0.000 0.874 74 V CB 1.835 33.675 31.823 0.028 0.000 0.985 74 V HN 1.133 9.221 8.190 0.010 0.108 0.438 75 N N 6.690 125.383 118.700 -0.011 0.000 2.295 75 N HA 0.717 5.499 4.740 -0.243 -0.187 0.293 75 N C -1.710 173.563 175.510 -0.396 0.000 1.040 75 N CA -0.828 52.098 53.050 -0.206 0.000 0.840 75 N CB 4.140 42.560 38.487 -0.111 0.000 1.468 75 N HN 0.501 8.927 8.380 0.077 0.000 0.478 76 V N 3.127 122.665 119.914 -0.625 0.000 2.435 76 V HA 0.354 4.322 4.120 -0.478 -0.134 0.290 76 V C -1.260 174.369 176.094 -0.775 0.000 1.030 76 V CA -1.351 60.538 62.300 -0.684 0.000 0.881 76 V CB 0.677 31.924 31.823 -0.960 0.000 0.983 76 V HN 1.044 8.790 8.190 -0.553 0.112 0.445 77 Y N 5.133 125.362 120.300 -0.119 0.000 2.409 77 Y HA 0.594 5.340 4.550 -0.043 -0.221 0.343 77 Y C -1.192 174.704 175.900 -0.008 0.000 0.973 77 Y CA -2.359 55.715 58.100 -0.044 0.000 1.064 77 Y CB 3.581 42.026 38.460 -0.026 0.000 1.207 77 Y HN 0.951 9.237 8.280 0.010 0.000 0.452 78 Q N 1.897 121.750 119.800 0.088 0.000 2.256 78 Q HA 0.585 4.781 4.340 -0.407 -0.101 0.257 78 Q C -1.230 174.664 176.000 -0.177 0.000 0.936 78 Q CA -1.469 54.218 55.803 -0.192 0.000 0.903 78 Q CB 2.740 31.360 28.738 -0.197 0.000 1.263 78 Q HN 0.258 8.588 8.270 0.099 0.000 0.440 79 I N 6.118 126.521 120.570 -0.279 0.000 2.331 79 I HA 0.723 5.078 4.170 -0.106 -0.249 0.292 79 I C -0.264 175.754 176.117 -0.165 0.000 0.998 79 I CA -1.526 59.675 61.300 -0.164 0.000 1.267 79 I CB 1.262 39.186 38.000 -0.128 0.000 1.386 79 I HN 1.091 8.915 8.210 -0.460 0.111 0.476 80 S N 7.069 122.706 115.700 -0.105 0.000 2.645 80 S HA 0.337 4.751 4.470 -0.094 0.000 0.266 80 S C 1.754 176.315 174.600 -0.065 0.000 1.258 80 S CA -1.396 56.756 58.200 -0.081 0.000 0.990 80 S CB 1.847 65.015 63.200 -0.053 0.000 0.967 80 S HN 0.639 8.792 8.310 -0.084 0.107 0.556 81 E N 0.465 120.635 120.200 -0.049 0.000 2.331 81 E HA -0.269 4.058 4.350 -0.039 0.000 0.199 81 E C 0.279 176.859 176.600 -0.033 0.000 1.008 81 E CA 2.112 58.490 56.400 -0.037 0.000 0.843 81 E CB -0.125 29.559 29.700 -0.026 0.000 0.761 81 E HN 0.550 8.883 8.360 -0.045 0.000 0.507 82 D N -3.821 116.558 120.400 -0.035 0.000 2.349 82 D HA -0.011 4.612 4.640 -0.028 0.000 0.214 82 D C 0.744 177.021 176.300 -0.039 0.000 1.063 82 D CA -0.879 53.102 54.000 -0.032 0.000 0.847 82 D CB -0.426 40.358 40.800 -0.028 0.000 0.933 82 D HN -0.609 7.680 8.370 -0.038 0.059 0.513 83 G N -0.485 108.286 108.800 -0.047 0.000 2.132 83 G HA2 -0.491 3.433 3.960 -0.061 0.000 0.234 83 G HA3 -0.491 3.437 3.960 -0.053 0.000 0.234 83 G C -0.449 174.414 174.900 -0.062 0.000 0.989 83 G CA 0.077 45.143 45.100 -0.056 0.000 0.676 83 G HN -0.159 7.904 8.290 -0.050 0.197 0.522 84 E N 0.558 120.725 120.200 -0.055 0.000 2.331 84 E HA 0.111 4.429 4.350 -0.054 0.000 0.272 84 E C -0.847 175.724 176.600 -0.049 0.000 1.036 84 E CA -0.783 55.587 56.400 -0.049 0.000 0.864 84 E CB 1.285 30.965 29.700 -0.035 0.000 1.035 84 E HN 0.295 8.890 8.360 -0.051 -0.265 0.408 85 Q N 2.400 122.174 119.800 -0.043 0.000 2.309 85 Q HA 0.769 5.366 4.340 0.003 -0.255 0.264 85 Q C -0.580 175.459 176.000 0.065 0.000 1.008 85 Q CA -1.356 54.444 55.803 -0.005 0.000 0.853 85 Q CB 3.067 31.757 28.738 -0.080 0.000 1.314 85 Q HN 0.210 8.448 8.270 -0.053 0.000 0.448 86 S N 2.813 118.595 115.700 0.136 0.000 2.571 86 S HA 0.217 4.771 4.470 0.140 0.000 0.284 86 S C -1.633 173.071 174.600 0.173 0.000 1.128 86 S CA -1.290 56.994 58.200 0.140 0.000 0.970 86 S CB 1.748 64.985 63.200 0.063 0.000 1.039 86 S HN 0.049 8.439 8.310 0.134 0.000 0.485 87 L N 8.922 130.237 121.223 0.153 0.000 2.433 87 L HA 0.090 4.351 4.340 -0.400 -0.161 0.275 87 L C 0.263 177.075 176.870 -0.098 0.000 1.128 87 L CA 0.801 55.588 54.840 -0.089 0.000 0.875 87 L CB 0.501 42.543 42.059 -0.029 0.000 1.171 87 L HN 0.586 8.921 8.230 0.175 0.000 0.463 88 I N 2.777 123.248 120.570 -0.166 0.000 3.939 88 I HA 0.208 4.363 4.170 -0.025 0.000 0.313 88 I C -1.448 174.615 176.117 -0.091 0.000 1.274 88 I CA -0.065 61.191 61.300 -0.074 0.000 1.301 88 I CB 1.572 39.568 38.000 -0.006 0.000 1.105 88 I HN 0.353 8.385 8.210 -0.296 0.000 0.427 89 L N 1.029 122.137 121.223 -0.192 0.000 2.588 89 L HA 0.282 4.577 4.340 -0.075 0.000 0.263 89 L C -2.628 174.129 176.870 -0.189 0.000 0.935 89 L CA 0.481 55.240 54.840 -0.136 0.000 0.891 89 L CB 3.714 45.733 42.059 -0.068 0.000 1.318 89 L HN -0.852 7.189 8.230 -0.316 0.000 0.409 90 S N 6.204 121.834 115.700 -0.116 0.000 2.647 90 S HA 0.707 5.331 4.470 -0.129 -0.232 0.300 90 S C -1.276 173.289 174.600 -0.058 0.000 1.129 90 S CA -0.976 57.164 58.200 -0.100 0.000 1.029 90 S CB 0.972 64.126 63.200 -0.077 0.000 1.007 90 S HN 0.212 8.476 8.310 -0.078 0.000 0.484 91 T N 6.424 120.945 114.554 -0.055 0.000 2.889 91 T HA 0.286 4.611 4.350 -0.043 0.000 0.315 91 T C -2.210 172.451 174.700 -0.065 0.000 1.291 91 T CA -1.062 61.006 62.100 -0.054 0.000 1.028 91 T CB 1.682 70.515 68.868 -0.058 0.000 1.235 91 T HN 1.036 9.240 8.240 -0.060 0.000 0.491 92 S N 3.905 119.564 115.700 -0.068 0.000 2.578 92 S HA 0.678 5.230 4.470 -0.063 -0.120 0.301 92 S C -0.870 173.639 174.600 -0.151 0.000 1.091 92 S CA -0.947 57.208 58.200 -0.074 0.000 1.032 92 S CB 2.899 66.084 63.200 -0.024 0.000 1.064 92 S HN 0.026 8.301 8.310 -0.058 0.000 0.508 93 Q N -0.885 118.785 119.800 -0.216 0.000 2.456 93 Q HA 0.332 4.547 4.340 -0.208 0.000 0.284 93 Q C -1.870 174.118 176.000 -0.020 0.000 1.061 93 Q CA -0.829 54.770 55.803 -0.341 0.000 0.799 93 Q CB 5.224 33.273 28.738 -1.148 0.000 1.445 93 Q HN 0.891 8.979 8.270 -0.126 0.106 0.411 94 T N 3.530 118.157 114.554 0.121 0.000 2.842 94 T HA 0.325 4.887 4.350 0.354 0.000 0.308 94 T C 0.493 175.442 174.700 0.414 0.000 1.041 94 T CA -1.152 61.118 62.100 0.284 0.000 0.964 94 T CB 0.371 69.330 68.868 0.152 0.000 0.972 94 T HN 0.321 8.591 8.240 0.050 0.000 0.460 95 T N 0.000 114.882 114.554 0.547 0.000 3.816 95 T HA 0.000 4.449 4.350 0.165 0.000 0.228 95 T CA 0.000 62.240 62.100 0.233 0.000 1.349 95 T CB 0.000 68.899 68.868 0.052 0.000 0.612 95 T HN 0.000 8.655 8.240 0.691 0.000 0.658