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 1yus_18_A DATA FIRST_RESID 1 DATA SEQUENCE MAAEPLTELE ESIETVVTTF FTFARQEGRK DSLSVNEFKE LVTQQLPHLL DATA SEQUENCE KDVGSLDEKM KSLDVNQDSE LKFNEYWRLI GELAKEIRKK KDLKIRKK 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 4.493 4.480 0.021 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 A N 1.241 124.074 122.820 0.022 0.000 2.322 2 A HA 0.782 5.114 4.320 0.021 0.000 0.269 2 A C -0.909 176.684 177.584 0.016 0.000 1.094 2 A CA 0.398 52.447 52.037 0.021 0.000 0.807 2 A CB 0.862 19.875 19.000 0.023 0.000 1.047 2 A HN 0.457 8.621 8.150 0.022 0.000 0.487 3 A N 1.122 123.951 122.820 0.014 0.000 3.455 3 A HA 0.438 4.765 4.320 0.011 0.000 0.225 3 A C -0.773 176.816 177.584 0.009 0.000 1.052 3 A CA 0.160 52.203 52.037 0.011 0.000 1.005 3 A CB 0.287 19.293 19.000 0.009 0.000 1.318 3 A HN 0.640 8.799 8.150 0.014 0.000 0.639 4 E N 0.181 120.387 120.200 0.011 0.000 2.393 4 E HA 0.393 4.747 4.350 0.007 0.000 0.265 4 E C -2.292 174.315 176.600 0.011 0.000 0.941 4 E CA -2.710 53.695 56.400 0.009 0.000 0.801 4 E CB 0.586 30.291 29.700 0.009 0.000 1.313 4 E HN -0.081 8.287 8.360 0.013 0.000 0.435 5 P HA 0.126 4.553 4.420 0.011 0.000 0.226 5 P C -1.499 175.809 177.300 0.013 0.000 1.783 5 P CA -0.565 62.541 63.100 0.010 0.000 0.980 5 P CB -2.009 29.696 31.700 0.008 0.000 1.967 6 L N -2.265 118.967 121.223 0.016 0.000 2.453 6 L HA 0.297 4.649 4.340 0.021 0.000 0.261 6 L C -1.053 175.830 176.870 0.021 0.000 1.179 6 L CA 0.181 55.033 54.840 0.021 0.000 0.813 6 L CB -0.221 41.853 42.059 0.024 0.000 1.110 6 L HN -0.214 7.934 8.230 0.015 0.091 0.466 7 T N 0.667 115.237 114.554 0.025 0.000 2.868 7 T HA 0.297 4.660 4.350 0.021 0.000 0.306 7 T C 0.311 175.030 174.700 0.031 0.000 1.224 7 T CA -1.891 60.224 62.100 0.025 0.000 1.012 7 T CB 2.735 71.617 68.868 0.022 0.000 1.221 7 T HN -0.360 7.897 8.240 0.029 0.000 0.499 8 E N 2.344 122.561 120.200 0.029 0.000 2.136 8 E HA -0.396 3.972 4.350 0.030 0.000 0.208 8 E C 2.291 178.917 176.600 0.044 0.000 1.035 8 E CA 4.020 60.439 56.400 0.032 0.000 0.838 8 E CB -0.576 29.139 29.700 0.026 0.000 0.748 8 E HN 0.467 8.841 8.360 0.024 0.000 0.459 9 L N -2.945 118.306 121.223 0.046 0.000 1.971 9 L HA -0.307 4.073 4.340 0.067 0.000 0.215 9 L C 2.778 179.697 176.870 0.081 0.000 1.072 9 L CA 3.482 58.359 54.840 0.062 0.000 0.758 9 L CB -0.578 41.513 42.059 0.053 0.000 0.889 9 L HN -0.085 8.152 8.230 0.038 0.016 0.433 10 E N -0.971 119.269 120.200 0.068 0.000 2.107 10 E HA -0.316 4.091 4.350 0.095 0.000 0.191 10 E C 1.983 178.633 176.600 0.083 0.000 0.982 10 E CA 2.549 58.994 56.400 0.076 0.000 0.809 10 E CB -0.824 28.906 29.700 0.051 0.000 0.756 10 E HN -0.191 8.200 8.360 0.052 0.000 0.459 11 E N -1.044 119.194 120.200 0.063 0.000 2.171 11 E HA -0.343 4.038 4.350 0.053 0.000 0.197 11 E C 2.281 178.919 176.600 0.062 0.000 0.997 11 E CA 2.836 59.269 56.400 0.055 0.000 0.810 11 E CB -0.238 29.486 29.700 0.039 0.000 0.738 11 E HN 0.311 8.591 8.360 0.053 0.111 0.467 12 S N -1.135 114.611 115.700 0.076 0.000 2.402 12 S HA -0.248 4.243 4.470 0.035 0.000 0.229 12 S C 1.711 176.375 174.600 0.107 0.000 1.021 12 S CA 3.807 62.050 58.200 0.071 0.000 0.974 12 S CB -0.059 63.190 63.200 0.082 0.000 0.800 12 S HN -0.603 7.598 8.310 0.085 0.160 0.484 13 I N 1.088 121.781 120.570 0.204 0.000 2.296 13 I HA -0.396 4.125 4.170 0.585 0.000 0.242 13 I C 1.181 177.449 176.117 0.251 0.000 1.087 13 I CA 3.399 64.927 61.300 0.379 0.000 1.393 13 I CB -0.046 38.161 38.000 0.345 0.000 1.093 13 I HN -0.060 8.079 8.210 0.170 0.174 0.421 14 E N 0.233 120.520 120.200 0.144 0.000 2.097 14 E HA -0.422 3.991 4.350 0.105 0.000 0.196 14 E C 2.076 178.717 176.600 0.068 0.000 1.000 14 E CA 3.470 59.929 56.400 0.098 0.000 0.804 14 E CB -1.300 28.442 29.700 0.070 0.000 0.740 14 E HN 0.001 8.437 8.360 0.127 0.000 0.454 15 T N 2.008 116.587 114.554 0.041 0.000 2.746 15 T HA -0.319 4.030 4.350 -0.002 0.000 0.267 15 T C 2.284 176.928 174.700 -0.093 0.000 1.039 15 T CA 4.627 66.720 62.100 -0.012 0.000 1.142 15 T CB -0.306 68.554 68.868 -0.013 0.000 0.866 15 T HN -0.464 7.813 8.240 0.055 -0.004 0.444 16 V N 1.792 121.632 119.914 -0.124 0.000 2.261 16 V HA -0.473 3.373 4.120 -0.458 0.000 0.246 16 V C 1.750 177.627 176.094 -0.362 0.000 1.047 16 V CA 4.665 66.762 62.300 -0.339 0.000 1.015 16 V CB -0.120 31.422 31.823 -0.469 0.000 0.642 16 V HN -0.575 7.510 8.190 -0.040 0.081 0.446 17 V N -3.318 116.608 119.914 0.020 0.000 2.343 17 V HA -0.482 3.867 4.120 0.380 0.000 0.247 17 V C 1.842 178.014 176.094 0.130 0.000 1.051 17 V CA 3.850 66.255 62.300 0.175 0.000 1.036 17 V CB -0.682 31.253 31.823 0.187 0.000 0.654 17 V HN -0.018 8.253 8.190 0.134 0.000 0.451 18 T N 0.221 114.826 114.554 0.084 0.000 2.833 18 T HA -0.384 4.157 4.350 0.318 0.000 0.269 18 T C 1.698 176.419 174.700 0.035 0.000 1.054 18 T CA 4.390 66.587 62.100 0.162 0.000 1.135 18 T CB -0.435 68.528 68.868 0.158 0.000 0.869 18 T HN 0.273 8.548 8.240 0.058 0.000 0.466 19 T N 3.417 117.864 114.554 -0.177 0.000 2.594 19 T HA -0.379 3.735 4.350 -0.593 -0.120 0.266 19 T C 1.543 175.999 174.700 -0.407 0.000 1.070 19 T CA 4.567 66.458 62.100 -0.348 0.000 1.166 19 T CB -0.325 68.477 68.868 -0.111 0.000 0.862 19 T HN 0.002 7.939 8.240 -0.187 0.191 0.436 20 F N -3.163 116.674 119.950 -0.188 0.000 2.202 20 F HA -0.284 4.009 4.527 -0.389 0.000 0.301 20 F C 1.554 177.323 175.800 -0.053 0.000 1.082 20 F CA 2.952 60.830 58.000 -0.204 0.000 1.313 20 F CB -1.003 37.932 39.000 -0.108 0.000 1.024 20 F HN -0.636 7.168 8.300 -0.827 0.000 0.495 21 F N -0.568 119.440 119.950 0.097 0.000 2.123 21 F HA 0.011 4.596 4.527 0.097 0.000 0.289 21 F C 0.742 176.614 175.800 0.120 0.000 1.099 21 F CA 1.178 59.235 58.000 0.094 0.000 1.234 21 F CB 0.934 39.981 39.000 0.078 0.000 1.034 21 F HN -0.234 8.072 8.300 0.284 0.164 0.479 22 T N 3.949 118.228 114.554 -0.459 0.000 4.099 22 T HA -0.017 3.730 4.350 -1.005 0.000 0.223 22 T C -1.051 173.646 174.700 -0.005 0.000 0.968 22 T CA 1.637 63.407 62.100 -0.550 0.000 0.966 22 T CB -1.482 67.152 68.868 -0.389 0.000 1.328 22 T HN 0.055 8.070 8.240 -0.190 0.111 0.783 23 F N 1.670 121.477 119.950 -0.239 0.000 2.572 23 F HA 0.160 4.620 4.527 -0.112 0.000 0.342 23 F C -0.781 174.956 175.800 -0.106 0.000 1.064 23 F CA -2.848 55.080 58.000 -0.120 0.000 1.008 23 F CB 2.793 41.767 39.000 -0.043 0.000 1.303 23 F HN -0.249 7.981 8.300 0.014 0.078 0.492 24 A N 1.090 123.874 122.820 -0.060 0.000 2.565 24 A HA -0.075 4.209 4.320 -0.059 0.000 0.237 24 A C 0.588 178.197 177.584 0.042 0.000 1.053 24 A CA 0.509 52.521 52.037 -0.041 0.000 0.755 24 A CB 0.308 19.259 19.000 -0.083 0.000 0.980 24 A HN 0.012 8.017 8.150 -0.243 0.000 0.506 25 R N 2.576 123.095 120.500 0.032 0.000 4.860 25 R HA -0.066 4.326 4.340 0.087 0.000 0.191 25 R C -0.590 175.746 176.300 0.060 0.000 1.936 25 R CA 0.589 56.725 56.100 0.060 0.000 1.609 25 R CB -1.528 28.805 30.300 0.055 0.000 1.392 25 R HN 0.518 8.792 8.270 0.008 0.000 0.844 26 Q N -0.697 119.146 119.800 0.072 0.000 2.903 26 Q HA 0.060 4.437 4.340 0.062 0.000 0.342 26 Q C -1.547 174.509 176.000 0.094 0.000 0.808 26 Q CA -0.054 55.790 55.803 0.068 0.000 1.004 26 Q CB 0.777 29.544 28.738 0.048 0.000 1.470 26 Q HN -0.062 8.176 8.270 0.091 0.086 0.387 27 E N 0.267 120.532 120.200 0.108 0.000 2.446 27 E HA 0.183 4.609 4.350 0.128 0.000 0.276 27 E C -0.297 176.365 176.600 0.103 0.000 0.969 27 E CA -0.954 55.524 56.400 0.130 0.000 0.800 27 E CB 2.652 32.464 29.700 0.187 0.000 1.341 27 E HN -0.329 8.091 8.360 0.101 0.000 0.460 28 G N -0.174 108.681 108.800 0.091 0.000 2.605 28 G HA2 0.351 4.350 3.960 0.066 0.000 0.304 28 G HA3 0.351 4.344 3.960 0.054 0.000 0.304 28 G C -0.651 174.284 174.900 0.059 0.000 1.333 28 G CA -0.286 44.855 45.100 0.067 0.000 0.973 28 G HN 0.316 8.665 8.290 0.098 0.000 0.507 29 R N 4.864 125.404 120.500 0.067 0.000 4.792 29 R HA -0.034 4.343 4.340 0.063 0.000 0.205 29 R C 0.157 176.459 176.300 0.003 0.000 1.875 29 R CA -0.540 55.595 56.100 0.059 0.000 1.588 29 R CB -1.612 28.752 30.300 0.106 0.000 1.401 29 R HN 0.544 8.859 8.270 0.076 0.000 0.834 30 K N 3.571 123.955 120.400 -0.027 0.000 3.165 30 K HA -0.017 4.281 4.320 -0.036 0.000 0.270 30 K C -0.531 175.993 176.600 -0.127 0.000 1.111 30 K CA -0.082 56.173 56.287 -0.054 0.000 1.216 30 K CB -1.440 31.038 32.500 -0.036 0.000 1.229 30 K HN 0.264 8.431 8.250 -0.015 0.074 0.435 31 D N -4.303 116.010 120.400 -0.145 0.000 3.475 31 D HA -0.407 4.172 4.640 -0.100 0.000 0.191 31 D C -1.023 174.858 176.300 -0.697 0.000 1.523 31 D CA 3.201 57.048 54.000 -0.254 0.000 2.228 31 D CB -0.896 39.727 40.800 -0.296 0.000 1.310 31 D HN 0.440 8.658 8.370 -0.077 0.106 0.413 32 S N -3.288 112.121 115.700 -0.486 0.000 3.121 32 S HA 0.093 4.269 4.470 -0.491 0.000 0.324 32 S C -1.890 172.663 174.600 -0.079 0.000 1.192 32 S CA -0.910 57.062 58.200 -0.380 0.000 0.937 32 S CB 1.263 64.292 63.200 -0.286 0.000 1.336 32 S HN -0.067 7.958 8.310 -0.292 0.110 0.664 33 L N -1.750 119.510 121.223 0.062 0.000 2.491 33 L HA 0.288 4.669 4.340 0.069 0.000 0.264 33 L C -0.053 176.869 176.870 0.087 0.000 1.053 33 L CA -2.076 52.828 54.840 0.107 0.000 0.858 33 L CB 1.424 43.605 42.059 0.204 0.000 1.519 33 L HN -0.235 8.072 8.230 0.128 0.000 0.508 34 S N -1.758 114.006 115.700 0.107 0.000 2.603 34 S HA 0.186 4.831 4.470 0.049 -0.146 0.268 34 S C 2.014 176.702 174.600 0.146 0.000 1.317 34 S CA -0.909 57.345 58.200 0.089 0.000 1.012 34 S CB 1.095 64.340 63.200 0.075 0.000 0.926 34 S HN 0.270 9.085 8.310 0.123 -0.431 0.539 35 V N 5.513 125.491 119.914 0.107 0.000 2.270 35 V HA -0.521 3.706 4.120 0.178 0.000 0.245 35 V C 1.393 177.614 176.094 0.213 0.000 1.043 35 V CA 4.607 66.997 62.300 0.151 0.000 1.014 35 V CB -0.387 31.479 31.823 0.071 0.000 0.645 35 V HN 0.735 8.962 8.190 0.062 0.000 0.447 36 N N -1.392 117.386 118.700 0.129 0.000 2.025 36 N HA -0.452 4.347 4.740 0.098 0.000 0.194 36 N C 1.580 177.153 175.510 0.105 0.000 1.044 36 N CA 3.992 57.103 53.050 0.102 0.000 0.851 36 N CB 0.169 38.695 38.487 0.066 0.000 1.036 36 N HN -0.029 8.316 8.380 0.097 0.092 0.422 37 E N 0.528 120.795 120.200 0.112 0.000 2.035 37 E HA -0.406 3.988 4.350 0.074 0.000 0.204 37 E C 1.837 178.508 176.600 0.119 0.000 1.025 37 E CA 2.921 59.386 56.400 0.107 0.000 0.835 37 E CB -0.229 29.543 29.700 0.120 0.000 0.764 37 E HN -0.206 8.220 8.360 0.109 0.000 0.457 38 F N 1.176 121.166 119.950 0.067 0.000 2.063 38 F HA -0.512 4.080 4.527 0.108 0.000 0.298 38 F C 1.575 177.409 175.800 0.056 0.000 1.105 38 F CA 3.466 61.516 58.000 0.084 0.000 1.215 38 F CB -0.032 39.028 39.000 0.099 0.000 0.972 38 F HN 0.270 8.652 8.300 0.327 0.114 0.483 39 K N -1.290 119.027 120.400 -0.138 0.000 2.020 39 K HA -0.451 3.570 4.320 -0.499 0.000 0.212 39 K C 2.636 179.093 176.600 -0.239 0.000 1.050 39 K CA 3.277 59.419 56.287 -0.242 0.000 0.929 39 K CB -0.566 31.936 32.500 0.004 0.000 0.714 39 K HN -0.108 8.264 8.250 0.203 0.000 0.443 40 E N -1.097 119.036 120.200 -0.113 0.000 2.106 40 E HA -0.244 4.060 4.350 -0.076 0.000 0.192 40 E C 2.563 179.109 176.600 -0.090 0.000 0.984 40 E CA 2.903 59.258 56.400 -0.077 0.000 0.806 40 E CB -0.036 29.650 29.700 -0.024 0.000 0.750 40 E HN -0.731 7.598 8.360 -0.051 0.000 0.458 41 L N -0.708 120.458 121.223 -0.095 0.000 1.970 41 L HA -0.354 3.982 4.340 -0.006 0.000 0.212 41 L C 2.210 179.002 176.870 -0.129 0.000 1.071 41 L CA 3.404 58.208 54.840 -0.060 0.000 0.751 41 L CB -0.430 41.637 42.059 0.012 0.000 0.889 41 L HN 0.467 8.537 8.230 -0.087 0.107 0.432 42 V N -3.676 116.047 119.914 -0.317 0.000 2.343 42 V HA -0.480 3.532 4.120 -0.179 0.000 0.247 42 V C 1.828 177.811 176.094 -0.184 0.000 1.051 42 V CA 4.270 66.389 62.300 -0.302 0.000 1.036 42 V CB -1.719 29.778 31.823 -0.543 0.000 0.654 42 V HN 0.435 8.313 8.190 -0.520 0.000 0.451 43 T N 2.482 116.929 114.554 -0.178 0.000 2.620 43 T HA -0.504 3.793 4.350 -0.088 0.000 0.267 43 T C 1.473 176.136 174.700 -0.063 0.000 1.044 43 T CA 5.204 67.244 62.100 -0.100 0.000 1.161 43 T CB -0.488 68.331 68.868 -0.082 0.000 0.862 43 T HN 0.131 8.228 8.240 -0.239 0.000 0.438 44 Q N -0.670 119.096 119.800 -0.056 0.000 2.050 44 Q HA -0.308 4.016 4.340 -0.026 0.000 0.202 44 Q C 2.344 178.330 176.000 -0.022 0.000 0.980 44 Q CA 2.346 58.131 55.803 -0.031 0.000 0.840 44 Q CB 0.205 28.931 28.738 -0.021 0.000 0.898 44 Q HN -0.219 7.904 8.270 -0.070 0.105 0.424 45 Q N -2.876 116.910 119.800 -0.023 0.000 2.291 45 Q HA -0.195 4.147 4.340 0.002 0.000 0.206 45 Q C 1.143 177.137 176.000 -0.011 0.000 0.976 45 Q CA 1.735 57.534 55.803 -0.006 0.000 0.875 45 Q CB 0.426 29.170 28.738 0.010 0.000 0.927 45 Q HN 0.042 8.183 8.270 -0.036 0.108 0.450 46 L N -0.723 120.487 121.223 -0.022 0.000 2.923 46 L HA 0.425 4.769 4.340 0.006 0.000 0.231 46 L C -1.402 175.481 176.870 0.022 0.000 1.300 46 L CA -2.204 52.633 54.840 -0.005 0.000 1.184 46 L CB -1.332 40.708 42.059 -0.032 0.000 1.511 46 L HN -0.230 7.839 8.230 -0.041 0.136 0.448 47 P HA -0.061 4.360 4.420 0.002 0.000 0.233 47 P C 1.008 178.325 177.300 0.029 0.000 1.167 47 P CA 1.137 64.245 63.100 0.014 0.000 0.770 47 P CB -0.118 31.581 31.700 -0.003 0.000 0.837 48 H N -0.935 118.121 119.070 -0.024 0.000 2.362 48 H HA -0.258 4.287 4.556 -0.018 0.000 0.294 48 H C -0.146 175.170 175.328 -0.019 0.000 1.113 48 H CA 3.587 59.623 56.048 -0.020 0.000 1.253 48 H CB 0.247 29.997 29.762 -0.020 0.000 1.363 48 H HN 0.142 8.465 8.280 0.154 0.050 0.494 49 L N -6.842 114.465 121.223 0.141 0.000 4.293 49 L HA 0.011 4.355 4.340 0.007 0.000 0.441 49 L C -1.583 175.315 176.870 0.046 0.000 0.914 49 L CA 0.908 55.792 54.840 0.074 0.000 1.791 49 L CB 1.673 43.809 42.059 0.130 0.000 2.207 49 L HN -0.870 7.419 8.230 0.141 0.026 0.614 50 L N -3.151 118.100 121.223 0.045 0.000 3.941 50 L HA -0.366 4.112 4.340 0.004 -0.135 0.455 50 L C -0.760 176.114 176.870 0.007 0.000 1.179 50 L CA 0.593 55.440 54.840 0.011 0.000 0.782 50 L CB -3.456 38.598 42.059 -0.008 0.000 1.679 50 L HN -0.351 7.923 8.230 0.073 0.000 0.871 51 K N -4.423 115.988 120.400 0.017 0.000 2.186 51 K HA -0.163 4.163 4.320 0.010 0.000 0.202 51 K C -0.748 175.855 176.600 0.005 0.000 1.052 51 K CA -0.035 56.260 56.287 0.013 0.000 0.965 51 K CB 0.692 33.206 32.500 0.024 0.000 0.746 51 K HN -0.219 8.051 8.250 0.028 -0.003 0.457 52 D N -2.786 117.615 120.400 0.000 0.000 3.666 52 D HA -0.242 4.394 4.640 -0.008 0.000 0.220 52 D C -1.463 174.836 176.300 -0.001 0.000 1.105 52 D CA 0.926 54.923 54.000 -0.005 0.000 1.111 52 D CB -1.251 39.542 40.800 -0.011 0.000 0.790 52 D HN -0.247 8.123 8.370 0.000 0.000 0.389 53 V N -3.280 116.634 119.914 0.000 0.000 2.715 53 V HA 0.276 4.398 4.120 0.003 0.000 0.310 53 V C 0.882 176.978 176.094 0.003 0.000 1.054 53 V CA -2.398 59.904 62.300 0.002 0.000 0.928 53 V CB 2.547 34.372 31.823 0.003 0.000 1.007 53 V HN -0.659 7.530 8.190 -0.001 0.000 0.437 54 G N 5.517 114.320 108.800 0.005 0.000 5.431 54 G HA2 -0.493 3.471 3.960 0.006 0.000 0.322 54 G HA3 -0.493 3.471 3.960 0.006 0.000 0.322 54 G C 1.181 176.086 174.900 0.009 0.000 1.370 54 G CA 1.969 47.073 45.100 0.006 0.000 0.963 54 G HN 0.443 8.736 8.290 0.005 0.000 0.797 55 S N 3.036 118.741 115.700 0.009 0.000 2.481 55 S HA -0.097 4.513 4.470 0.014 -0.131 0.231 55 S C 1.987 176.597 174.600 0.016 0.000 0.996 55 S CA 2.393 60.600 58.200 0.013 0.000 0.942 55 S CB -0.052 63.156 63.200 0.013 0.000 0.768 55 S HN -0.123 8.145 8.310 0.007 0.046 0.520 56 L N 3.520 124.750 121.223 0.011 0.000 1.978 56 L HA -0.242 4.190 4.340 0.014 -0.084 0.218 56 L C 1.357 178.236 176.870 0.016 0.000 1.075 56 L CA 3.434 58.281 54.840 0.012 0.000 0.767 56 L CB -1.055 41.007 42.059 0.005 0.000 0.890 56 L HN -0.647 7.557 8.230 0.007 0.030 0.434 57 D N -1.902 118.506 120.400 0.013 0.000 2.097 57 D HA -0.284 4.364 4.640 0.014 0.000 0.197 57 D C 1.680 177.989 176.300 0.016 0.000 0.984 57 D CA 3.219 57.227 54.000 0.013 0.000 0.826 57 D CB -0.044 40.762 40.800 0.010 0.000 0.973 57 D HN -0.322 7.953 8.370 0.011 0.102 0.460 58 E N -0.540 119.669 120.200 0.016 0.000 2.048 58 E HA -0.480 3.879 4.350 0.014 0.000 0.202 58 E C 2.564 179.178 176.600 0.023 0.000 1.021 58 E CA 2.986 59.396 56.400 0.017 0.000 0.825 58 E CB -0.163 29.547 29.700 0.016 0.000 0.756 58 E HN -0.312 8.056 8.360 0.014 0.000 0.454 59 K N -1.217 119.201 120.400 0.031 0.000 2.211 59 K HA -0.234 4.111 4.320 0.042 0.000 0.203 59 K C 2.108 178.738 176.600 0.050 0.000 1.050 59 K CA 2.641 58.956 56.287 0.047 0.000 0.945 59 K CB -0.057 32.483 32.500 0.067 0.000 0.732 59 K HN -0.048 8.107 8.250 0.029 0.113 0.451 60 M N 0.933 120.555 119.600 0.038 0.000 2.108 60 M HA -0.472 4.033 4.480 0.041 0.000 0.261 60 M C 1.405 177.723 176.300 0.029 0.000 1.066 60 M CA 4.595 59.915 55.300 0.033 0.000 1.107 60 M CB -0.181 32.432 32.600 0.023 0.000 1.356 60 M HN 0.345 8.446 8.290 0.031 0.208 0.406 61 K N -1.238 119.176 120.400 0.023 0.000 2.057 61 K HA -0.386 3.944 4.320 0.017 0.000 0.207 61 K C 2.234 178.846 176.600 0.019 0.000 1.049 61 K CA 3.633 59.931 56.287 0.018 0.000 0.931 61 K CB -0.599 31.909 32.500 0.013 0.000 0.714 61 K HN -0.356 7.817 8.250 0.022 0.090 0.440 62 S N -0.480 115.234 115.700 0.022 0.000 2.387 62 S HA -0.270 4.206 4.470 0.009 0.000 0.230 62 S C 2.021 176.637 174.600 0.028 0.000 1.035 62 S CA 3.201 61.413 58.200 0.019 0.000 1.014 62 S CB -0.232 62.979 63.200 0.019 0.000 0.836 62 S HN -0.660 7.605 8.310 0.024 0.060 0.466 63 L N 0.118 121.369 121.223 0.046 0.000 1.973 63 L HA -0.312 4.062 4.340 0.056 0.000 0.208 63 L C 1.449 178.339 176.870 0.033 0.000 1.073 63 L CA 3.280 58.151 54.840 0.052 0.000 0.746 63 L CB -0.129 41.971 42.059 0.067 0.000 0.891 63 L HN -0.065 8.101 8.230 0.050 0.094 0.433 64 D N -1.136 119.280 120.400 0.028 0.000 2.157 64 D HA -0.343 4.310 4.640 0.022 0.000 0.191 64 D C 2.762 179.071 176.300 0.015 0.000 1.004 64 D CA 3.243 57.255 54.000 0.020 0.000 0.854 64 D CB 0.068 40.878 40.800 0.017 0.000 0.936 64 D HN 0.102 8.381 8.370 0.030 0.109 0.446 65 V N -0.916 119.005 119.914 0.012 0.000 2.282 65 V HA -0.325 3.799 4.120 0.006 0.000 0.249 65 V C -0.108 175.990 176.094 0.006 0.000 1.057 65 V CA 2.432 64.737 62.300 0.007 0.000 1.032 65 V CB 0.485 32.310 31.823 0.004 0.000 0.645 65 V HN -0.047 8.137 8.190 0.014 0.015 0.447 66 N N -4.033 114.671 118.700 0.008 0.000 2.820 66 N HA 0.095 4.841 4.740 0.009 0.000 0.209 66 N C -0.268 175.250 175.510 0.012 0.000 1.406 66 N CA 0.523 53.577 53.050 0.007 0.000 0.916 66 N CB 0.369 38.856 38.487 0.000 0.000 1.532 66 N HN -0.436 7.939 8.380 0.011 0.012 0.559 67 Q N 1.185 120.998 119.800 0.022 0.000 2.368 67 Q HA -0.385 3.978 4.340 0.037 0.000 0.210 67 Q C 0.595 176.616 176.000 0.036 0.000 0.982 67 Q CA 3.200 59.024 55.803 0.036 0.000 0.884 67 Q CB -0.538 28.227 28.738 0.046 0.000 0.933 67 Q HN 0.112 8.395 8.270 0.022 0.000 0.460 68 D N 0.799 121.215 120.400 0.026 0.000 2.133 68 D HA -0.285 4.373 4.640 0.030 0.000 0.195 68 D C 0.917 177.228 176.300 0.020 0.000 0.997 68 D CA 2.698 56.712 54.000 0.023 0.000 0.840 68 D CB -0.372 40.438 40.800 0.016 0.000 0.947 68 D HN 0.260 8.590 8.370 0.021 0.051 0.452 69 S N 0.747 116.453 115.700 0.010 0.000 2.602 69 S HA -0.036 4.432 4.470 -0.004 0.000 0.257 69 S C -1.301 173.295 174.600 -0.006 0.000 1.250 69 S CA 0.814 59.012 58.200 -0.004 0.000 0.986 69 S CB 0.669 63.860 63.200 -0.015 0.000 1.040 69 S HN -0.272 8.026 8.310 0.008 0.017 0.562 70 E N -0.256 119.926 120.200 -0.031 0.000 2.281 70 E HA 0.648 5.140 4.350 -0.022 -0.155 0.262 70 E C -1.476 175.068 176.600 -0.092 0.000 0.933 70 E CA -1.898 54.473 56.400 -0.048 0.000 0.809 70 E CB 3.644 33.310 29.700 -0.056 0.000 1.242 70 E HN -0.172 8.164 8.360 -0.040 0.000 0.418 71 L N -0.839 120.309 121.223 -0.126 0.000 2.472 71 L HA 0.359 4.593 4.340 -0.177 0.000 0.256 71 L C -0.445 176.280 176.870 -0.243 0.000 1.111 71 L CA -1.328 53.400 54.840 -0.187 0.000 0.800 71 L CB 0.600 42.514 42.059 -0.241 0.000 1.286 71 L HN 0.098 8.270 8.230 -0.097 0.000 0.479 72 K N -3.326 116.889 120.400 -0.309 0.000 2.340 72 K HA 0.267 4.230 4.320 -0.594 0.000 0.244 72 K C 1.381 177.691 176.600 -0.482 0.000 0.973 72 K CA -1.555 54.398 56.287 -0.557 0.000 0.828 72 K CB 1.918 34.011 32.500 -0.680 0.000 1.226 72 K HN -0.143 7.959 8.250 -0.247 0.000 0.437 73 F N 0.955 120.824 119.950 -0.135 0.000 2.115 73 F HA -0.474 4.073 4.527 0.033 0.000 0.300 73 F C 0.832 176.882 175.800 0.416 0.000 1.092 73 F CA 3.523 61.569 58.000 0.077 0.000 1.245 73 F CB -1.274 37.760 39.000 0.058 0.000 0.995 73 F HN 0.367 7.727 8.300 -1.567 0.000 0.481 74 N N -0.924 117.919 118.700 0.239 0.000 2.188 74 N HA -0.314 4.652 4.740 0.376 0.000 0.184 74 N C 2.153 177.800 175.510 0.228 0.000 1.018 74 N CA 3.240 56.446 53.050 0.259 0.000 0.858 74 N CB -1.381 37.150 38.487 0.074 0.000 0.989 74 N HN 0.284 8.457 8.380 -0.316 0.017 0.426 75 E N 1.081 121.319 120.200 0.064 0.000 2.046 75 E HA -0.260 4.102 4.350 0.019 0.000 0.190 75 E C 1.867 178.473 176.600 0.011 0.000 0.982 75 E CA 2.173 58.575 56.400 0.003 0.000 0.800 75 E CB -0.379 29.260 29.700 -0.101 0.000 0.756 75 E HN -0.344 7.854 8.360 -0.051 0.132 0.449 76 Y N 1.764 121.997 120.300 -0.111 0.000 2.062 76 Y HA -0.477 3.770 4.550 -0.506 0.000 0.276 76 Y C 1.637 177.600 175.900 0.106 0.000 1.189 76 Y CA 3.719 61.750 58.100 -0.114 0.000 1.130 76 Y CB -0.216 38.317 38.460 0.121 0.000 0.959 76 Y HN 0.166 8.517 8.280 0.118 0.000 0.499 77 W N -2.420 119.023 121.300 0.238 0.000 2.304 77 W HA -0.554 4.204 4.660 0.164 0.000 0.328 77 W C 2.139 178.656 176.519 -0.002 0.000 1.242 77 W CA 4.137 61.574 57.345 0.154 0.000 1.243 77 W CB -0.082 29.518 29.460 0.233 0.000 1.170 77 W HN 0.134 8.649 8.180 0.848 0.174 0.460 78 R N -3.075 117.589 120.500 0.273 0.000 2.162 78 R HA -0.526 3.912 4.340 0.163 0.000 0.245 78 R C 2.610 178.936 176.300 0.042 0.000 1.129 78 R CA 3.552 59.732 56.100 0.132 0.000 0.940 78 R CB -0.524 29.823 30.300 0.079 0.000 0.875 78 R HN -0.254 8.214 8.270 0.330 0.000 0.437 79 L N -2.220 118.992 121.223 -0.019 0.000 2.012 79 L HA -0.270 4.090 4.340 0.033 0.000 0.210 79 L C 2.493 179.366 176.870 0.004 0.000 1.073 79 L CA 3.175 58.016 54.840 0.001 0.000 0.748 79 L CB -0.845 41.189 42.059 -0.042 0.000 0.891 79 L HN 0.135 8.339 8.230 -0.043 0.000 0.431 80 I N -3.890 116.597 120.570 -0.138 0.000 2.546 80 I HA -0.284 3.824 4.170 -0.102 0.000 0.255 80 I C 1.754 177.800 176.117 -0.118 0.000 1.163 80 I CA 3.592 64.778 61.300 -0.190 0.000 1.457 80 I CB -0.881 36.856 38.000 -0.438 0.000 1.092 80 I HN 0.379 8.425 8.210 -0.274 0.000 0.434 81 G N 0.854 109.614 108.800 -0.068 0.000 2.476 81 G HA2 -0.458 3.504 3.960 0.003 0.000 0.218 81 G HA3 -0.458 3.576 3.960 0.060 -0.038 0.218 81 G C 1.009 175.911 174.900 0.004 0.000 1.164 81 G CA 2.376 47.480 45.100 0.006 0.000 0.768 81 G HN 0.429 8.675 8.290 -0.073 0.000 0.560 82 E N 2.574 122.778 120.200 0.007 0.000 2.038 82 E HA -0.394 3.963 4.350 0.012 0.000 0.195 82 E C 2.434 179.029 176.600 -0.008 0.000 1.000 82 E CA 2.590 58.995 56.400 0.008 0.000 0.803 82 E CB -0.239 29.474 29.700 0.021 0.000 0.750 82 E HN -0.326 7.951 8.360 0.011 0.090 0.448 83 L N -0.691 120.519 121.223 -0.022 0.000 2.010 83 L HA -0.491 3.827 4.340 -0.036 0.000 0.219 83 L C 2.005 178.848 176.870 -0.047 0.000 1.077 83 L CA 3.457 58.271 54.840 -0.043 0.000 0.773 83 L CB -0.799 41.217 42.059 -0.072 0.000 0.892 83 L HN -0.132 8.089 8.230 -0.015 0.000 0.436 84 A N -3.216 119.575 122.820 -0.049 0.000 1.903 84 A HA -0.434 3.849 4.320 -0.062 0.000 0.219 84 A C 1.350 178.912 177.584 -0.037 0.000 1.191 84 A CA 3.370 55.380 52.037 -0.046 0.000 0.638 84 A CB -0.576 18.405 19.000 -0.032 0.000 0.823 84 A HN 0.310 8.428 8.150 -0.054 0.000 0.451 85 K N -4.134 116.253 120.400 -0.021 0.000 2.186 85 K HA -0.149 4.161 4.320 -0.018 0.000 0.202 85 K C 2.049 178.639 176.600 -0.016 0.000 1.052 85 K CA 1.908 58.186 56.287 -0.015 0.000 0.965 85 K CB -0.540 31.958 32.500 -0.003 0.000 0.746 85 K HN -0.443 7.681 8.250 -0.016 0.116 0.457 86 E N 0.367 120.557 120.200 -0.017 0.000 2.001 86 E HA -0.289 4.056 4.350 -0.008 0.000 0.195 86 E C 1.292 177.881 176.600 -0.019 0.000 1.002 86 E CA 2.471 58.862 56.400 -0.015 0.000 0.819 86 E CB 0.455 30.146 29.700 -0.015 0.000 0.769 86 E HN -0.212 8.048 8.360 -0.018 0.088 0.454 87 I N 0.392 120.943 120.570 -0.032 0.000 2.270 87 I HA -0.055 4.107 4.170 -0.013 0.000 0.300 87 I C -1.503 174.572 176.117 -0.069 0.000 1.186 87 I CA -1.528 59.749 61.300 -0.038 0.000 1.431 87 I CB -0.818 37.155 38.000 -0.044 0.000 1.485 87 I HN -0.159 8.028 8.210 -0.038 0.000 0.650 88 R N 9.914 130.388 120.500 -0.043 0.000 4.164 88 R HA -0.016 4.289 4.340 -0.058 0.000 0.195 88 R C -0.274 175.988 176.300 -0.063 0.000 1.712 88 R CA -0.687 55.385 56.100 -0.047 0.000 1.457 88 R CB -1.326 28.963 30.300 -0.019 0.000 1.387 88 R HN 0.028 8.242 8.270 -0.021 0.044 0.785 89 K N 2.558 122.857 120.400 -0.168 0.000 2.652 89 K HA -0.043 4.166 4.320 -0.186 0.000 0.239 89 K C -0.711 175.804 176.600 -0.141 0.000 1.235 89 K CA 0.034 56.124 56.287 -0.329 0.000 1.191 89 K CB -1.945 30.026 32.500 -0.882 0.000 1.348 89 K HN 0.362 8.427 8.250 -0.190 0.071 0.239 90 K N 2.544 122.926 120.400 -0.030 0.000 2.847 90 K HA 0.074 4.384 4.320 -0.017 0.000 0.213 90 K C -0.915 175.701 176.600 0.027 0.000 1.174 90 K CA -0.107 56.176 56.287 -0.006 0.000 1.095 90 K CB -0.822 31.672 32.500 -0.010 0.000 1.581 90 K HN 0.104 8.279 8.250 -0.009 0.069 0.514 91 K N 0.266 120.699 120.400 0.055 0.000 3.095 91 K HA 0.055 4.397 4.320 0.036 0.000 0.220 91 K C -1.357 175.280 176.600 0.062 0.000 1.926 91 K CA 0.831 57.152 56.287 0.056 0.000 1.367 91 K CB 1.043 33.579 32.500 0.060 0.000 2.243 91 K HN 0.131 8.423 8.250 0.070 0.000 0.554 92 D N 0.434 120.895 120.400 0.101 0.000 2.527 92 D HA 0.091 4.766 4.640 0.058 0.000 0.242 92 D C -0.770 175.610 176.300 0.133 0.000 1.285 92 D CA -0.590 53.458 54.000 0.079 0.000 0.886 92 D CB -0.314 40.506 40.800 0.034 0.000 1.402 92 D HN -0.109 8.352 8.370 0.152 0.000 0.528 93 L N 1.808 123.117 121.223 0.142 0.000 1.982 93 L HA 0.073 4.699 4.340 0.478 0.000 0.206 93 L C 1.635 178.610 176.870 0.174 0.000 1.078 93 L CA 2.519 57.489 54.840 0.216 0.000 0.749 93 L CB 0.335 42.440 42.059 0.076 0.000 0.894 93 L HN 0.154 8.440 8.230 0.093 0.000 0.436 94 K N -1.764 118.686 120.400 0.085 0.000 2.365 94 K HA -0.157 4.204 4.320 0.068 0.000 0.199 94 K C 1.832 178.447 176.600 0.026 0.000 1.045 94 K CA 1.867 58.186 56.287 0.054 0.000 0.962 94 K CB -0.884 31.634 32.500 0.031 0.000 0.759 94 K HN 0.265 8.553 8.250 0.064 0.000 0.469 95 I N -2.757 117.825 120.570 0.021 0.000 2.423 95 I HA -0.316 3.852 4.170 -0.004 0.000 0.254 95 I C 1.020 177.118 176.117 -0.033 0.000 1.151 95 I CA 1.573 62.871 61.300 -0.003 0.000 1.421 95 I CB -0.218 37.783 38.000 0.002 0.000 1.079 95 I HN -0.343 7.839 8.210 0.040 0.052 0.431 96 R N -2.835 117.625 120.500 -0.067 0.000 1.373 96 R HA -0.436 3.790 4.340 -0.189 0.000 0.053 96 R C -0.900 175.315 176.300 -0.142 0.000 0.951 96 R CA 2.654 58.680 56.100 -0.122 0.000 1.972 96 R CB -1.868 28.391 30.300 -0.068 0.000 0.285 96 R HN -0.348 7.864 8.270 -0.044 0.032 0.723 97 K N -3.132 117.216 120.400 -0.086 0.000 2.782 97 K HA 0.138 4.406 4.320 -0.086 0.000 0.193 97 K C -1.054 175.517 176.600 -0.047 0.000 1.592 97 K CA 0.272 56.516 56.287 -0.071 0.000 1.247 97 K CB 3.429 35.895 32.500 -0.058 0.000 1.691 97 K HN 0.291 8.418 8.250 -0.063 0.085 0.605 98 K N 0.000 120.379 120.400 -0.036 0.000 2.780 98 K HA 0.000 4.307 4.320 -0.022 0.000 0.191 98 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 98 K CB 0.000 32.488 32.500 -0.021 0.000 1.064 98 K HN 0.000 8.229 8.250 -0.036 0.000 0.543