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 2jps_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSQEQYTENL KVIVAEKLAG IPNFNEDIKY VAEYIVLLIV NGGTVESVVD DATA SEQUENCE ELASLFDSVS RDTLANVVQT AFFALEALQQ GESAENIVSK IRMMNAQSLG DATA SEQUENCE QSDIA 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 0.022 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 S N -0.173 115.542 115.700 0.024 0.000 2.979 2 S HA 0.091 4.570 4.470 0.015 0.000 0.243 2 S C -0.414 174.204 174.600 0.030 0.000 1.036 2 S CA 0.587 58.798 58.200 0.018 0.000 0.846 2 S CB 0.565 63.768 63.200 0.005 0.000 0.806 2 S HN 0.324 8.650 8.310 0.028 0.000 0.568 3 Q N 1.708 121.532 119.800 0.039 0.000 3.064 3 Q HA 0.297 4.711 4.340 0.124 0.000 0.258 3 Q C -1.429 174.641 176.000 0.116 0.000 0.972 3 Q CA -0.026 55.825 55.803 0.081 0.000 0.761 3 Q CB 0.634 29.372 28.738 0.001 0.000 1.281 3 Q HN 0.009 8.299 8.270 0.033 0.000 0.455 4 E N 2.689 122.955 120.200 0.109 0.000 2.162 4 E HA -0.248 4.148 4.350 0.077 0.000 0.193 4 E C 0.647 177.295 176.600 0.079 0.000 0.953 4 E CA 2.484 58.933 56.400 0.082 0.000 0.849 4 E CB 0.299 30.031 29.700 0.053 0.000 0.810 4 E HN 0.370 8.792 8.360 0.103 0.000 0.470 5 Q N -0.247 119.597 119.800 0.073 0.000 2.152 5 Q HA -0.312 4.003 4.340 -0.042 0.000 0.206 5 Q C 2.166 178.110 176.000 -0.094 0.000 0.985 5 Q CA 3.178 58.961 55.803 -0.034 0.000 0.863 5 Q CB -0.881 27.805 28.738 -0.086 0.000 0.904 5 Q HN 0.446 8.774 8.270 0.097 0.000 0.422 6 Y N -1.982 118.314 120.300 -0.007 0.000 2.263 6 Y HA -0.177 4.367 4.550 -0.011 0.000 0.292 6 Y C 2.305 178.200 175.900 -0.008 0.000 1.130 6 Y CA 3.429 61.522 58.100 -0.011 0.000 1.179 6 Y CB -0.320 38.129 38.460 -0.019 0.000 0.998 6 Y HN 0.010 8.506 8.280 0.379 0.011 0.532 7 T N 2.383 117.028 114.554 0.151 0.000 2.777 7 T HA -0.422 3.979 4.350 0.085 0.000 0.266 7 T C 1.665 176.392 174.700 0.045 0.000 1.040 7 T CA 5.979 68.131 62.100 0.086 0.000 1.141 7 T CB -0.468 68.446 68.868 0.077 0.000 0.868 7 T HN -0.317 7.936 8.240 0.175 0.092 0.444 8 E N 1.091 121.307 120.200 0.026 0.000 2.106 8 E HA -0.373 3.979 4.350 0.004 0.000 0.192 8 E C 2.487 179.077 176.600 -0.015 0.000 0.984 8 E CA 3.399 59.799 56.400 0.000 0.000 0.806 8 E CB -0.135 29.558 29.700 -0.010 0.000 0.750 8 E HN 0.414 8.685 8.360 0.033 0.109 0.458 9 N N -0.184 118.498 118.700 -0.031 0.000 2.207 9 N HA -0.160 4.556 4.740 -0.041 0.000 0.182 9 N C 2.104 177.608 175.510 -0.009 0.000 1.020 9 N CA 3.069 56.095 53.050 -0.041 0.000 0.858 9 N CB 0.025 38.456 38.487 -0.093 0.000 0.991 9 N HN -0.498 7.859 8.380 -0.038 0.000 0.427 10 L N 1.286 122.520 121.223 0.019 0.000 2.093 10 L HA -0.253 4.110 4.340 0.038 0.000 0.208 10 L C 0.798 177.679 176.870 0.019 0.000 1.085 10 L CA 2.889 57.751 54.840 0.037 0.000 0.755 10 L CB -0.205 41.893 42.059 0.065 0.000 0.904 10 L HN 0.662 8.786 8.230 0.030 0.124 0.435 11 K N -1.214 119.194 120.400 0.013 0.000 2.152 11 K HA -0.354 3.966 4.320 -0.001 0.000 0.206 11 K C 1.946 178.531 176.600 -0.024 0.000 1.048 11 K CA 3.809 60.094 56.287 -0.004 0.000 0.933 11 K CB -0.283 32.215 32.500 -0.003 0.000 0.721 11 K HN 0.286 8.428 8.250 0.018 0.119 0.447 12 V N -1.015 118.885 119.914 -0.023 0.000 2.307 12 V HA -0.433 3.661 4.120 -0.042 0.000 0.245 12 V C 1.993 178.070 176.094 -0.030 0.000 1.045 12 V CA 3.697 65.978 62.300 -0.032 0.000 1.024 12 V CB 0.139 31.945 31.823 -0.029 0.000 0.651 12 V HN -0.852 7.223 8.190 -0.016 0.106 0.449 13 I N -0.949 119.613 120.570 -0.014 0.000 2.286 13 I HA -0.430 3.733 4.170 -0.011 0.000 0.248 13 I C 2.203 178.312 176.117 -0.013 0.000 1.115 13 I CA 3.972 65.269 61.300 -0.005 0.000 1.392 13 I CB -0.277 37.736 38.000 0.021 0.000 1.065 13 I HN -0.805 7.401 8.210 -0.008 0.000 0.418 14 V N 0.002 119.907 119.914 -0.015 0.000 2.343 14 V HA -0.477 3.630 4.120 -0.022 0.000 0.247 14 V C 2.028 178.067 176.094 -0.092 0.000 1.051 14 V CA 4.216 66.493 62.300 -0.037 0.000 1.036 14 V CB -0.621 31.186 31.823 -0.026 0.000 0.654 14 V HN 0.307 8.387 8.190 -0.007 0.106 0.451 15 A N -0.345 122.419 122.820 -0.093 0.000 1.969 15 A HA -0.304 3.906 4.320 -0.182 0.000 0.218 15 A C 1.684 179.198 177.584 -0.117 0.000 1.169 15 A CA 2.986 54.945 52.037 -0.130 0.000 0.635 15 A CB -0.780 18.157 19.000 -0.105 0.000 0.810 15 A HN -0.091 8.018 8.150 -0.068 0.000 0.445 16 E N -2.605 117.547 120.200 -0.079 0.000 2.130 16 E HA -0.441 3.873 4.350 -0.060 0.000 0.196 16 E C 1.415 177.970 176.600 -0.075 0.000 0.998 16 E CA 3.221 59.582 56.400 -0.064 0.000 0.806 16 E CB -0.157 29.518 29.700 -0.042 0.000 0.738 16 E HN -0.355 7.857 8.360 -0.064 0.109 0.459 17 K N -2.412 117.935 120.400 -0.089 0.000 2.128 17 K HA -0.122 4.159 4.320 -0.066 0.000 0.202 17 K C 2.720 179.220 176.600 -0.167 0.000 1.050 17 K CA 1.877 58.107 56.287 -0.094 0.000 0.966 17 K CB 0.135 32.591 32.500 -0.073 0.000 0.759 17 K HN -0.791 7.392 8.250 -0.088 0.015 0.454 18 L N -0.637 120.415 121.223 -0.285 0.000 2.017 18 L HA -0.304 3.590 4.340 -0.744 0.000 0.208 18 L C 2.317 178.971 176.870 -0.360 0.000 1.073 18 L CA 3.126 57.617 54.840 -0.582 0.000 0.745 18 L CB -0.203 41.410 42.059 -0.744 0.000 0.894 18 L HN -0.379 7.704 8.230 -0.245 0.000 0.432 19 A N -3.675 119.018 122.820 -0.213 0.000 2.015 19 A HA -0.159 4.121 4.320 -0.067 0.000 0.219 19 A C 1.221 178.778 177.584 -0.045 0.000 1.163 19 A CA 2.185 54.165 52.037 -0.095 0.000 0.646 19 A CB 0.009 18.961 19.000 -0.080 0.000 0.806 19 A HN 0.440 8.344 8.150 -0.209 0.121 0.448 20 G N -2.514 106.253 108.800 -0.055 0.000 2.408 20 G HA2 -0.085 3.867 3.960 -0.014 0.000 0.215 20 G HA3 -0.085 3.858 3.960 -0.028 0.000 0.215 20 G C 0.190 175.095 174.900 0.007 0.000 1.156 20 G CA -0.133 44.953 45.100 -0.022 0.000 0.793 20 G HN -0.794 7.329 8.290 -0.085 0.116 0.535 21 I N 2.290 122.870 120.570 0.018 0.000 2.826 21 I HA -0.205 4.002 4.170 0.062 0.000 0.295 21 I C -0.510 175.670 176.117 0.105 0.000 1.213 21 I CA -0.614 60.738 61.300 0.086 0.000 1.436 21 I CB 0.201 38.311 38.000 0.183 0.000 1.348 21 I HN -0.405 7.787 8.210 -0.030 0.000 0.570 22 P HA -0.071 4.378 4.420 0.049 0.000 0.223 22 P C -0.731 176.604 177.300 0.058 0.000 1.151 22 P CA 1.496 64.629 63.100 0.055 0.000 0.787 22 P CB 0.250 31.970 31.700 0.034 0.000 0.788 23 N N -2.397 116.344 118.700 0.068 0.000 2.376 23 N HA 0.017 4.754 4.740 -0.005 0.000 0.249 23 N C -1.726 173.765 175.510 -0.032 0.000 1.140 23 N CA 0.012 53.066 53.050 0.007 0.000 0.870 23 N CB 0.257 38.730 38.487 -0.023 0.000 1.124 23 N HN -0.053 8.352 8.380 0.093 0.031 0.505 24 F N 1.084 121.021 119.950 -0.022 0.000 2.686 24 F HA 0.228 4.731 4.527 -0.040 0.000 0.365 24 F C -1.722 174.062 175.800 -0.026 0.000 1.196 24 F CA -0.873 57.106 58.000 -0.035 0.000 1.198 24 F CB 0.404 39.373 39.000 -0.051 0.000 1.454 24 F HN -0.873 7.463 8.300 0.192 0.079 0.539 25 N N 1.926 120.703 118.700 0.129 0.000 2.499 25 N HA 0.020 4.826 4.740 0.110 0.000 0.182 25 N C -0.305 175.274 175.510 0.115 0.000 1.034 25 N CA 0.974 54.086 53.050 0.104 0.000 0.882 25 N CB 1.396 39.913 38.487 0.050 0.000 1.125 25 N HN 0.108 8.501 8.380 0.022 0.000 0.436 26 E N -0.676 119.581 120.200 0.095 0.000 2.232 26 E HA 0.075 4.498 4.350 0.122 0.000 0.264 26 E C -1.311 175.393 176.600 0.174 0.000 0.973 26 E CA -0.300 56.168 56.400 0.114 0.000 0.849 26 E CB 1.182 30.923 29.700 0.068 0.000 1.198 26 E HN -0.273 8.112 8.360 0.041 0.000 0.407 27 D N -0.276 120.260 120.400 0.227 0.000 2.708 27 D HA -0.204 4.704 4.640 0.447 0.000 0.236 27 D C -0.441 176.041 176.300 0.303 0.000 1.146 27 D CA 1.470 55.652 54.000 0.303 0.000 0.662 27 D CB -0.433 40.498 40.800 0.218 0.000 1.059 27 D HN 0.374 8.883 8.370 0.231 0.000 0.428 28 I N -3.545 117.148 120.570 0.204 0.000 2.927 28 I HA -0.147 4.002 4.170 -0.036 0.000 0.268 28 I C 0.771 176.822 176.117 -0.109 0.000 1.153 28 I CA 1.241 62.556 61.300 0.024 0.000 1.459 28 I CB 0.442 38.460 38.000 0.029 0.000 1.149 28 I HN 0.245 8.559 8.210 0.173 0.000 0.443 29 K N -0.251 120.056 120.400 -0.155 0.000 2.116 29 K HA -0.225 3.975 4.320 -0.201 0.000 0.203 29 K C 2.133 178.576 176.600 -0.263 0.000 1.052 29 K CA 3.655 59.774 56.287 -0.280 0.000 0.952 29 K CB -0.553 31.682 32.500 -0.441 0.000 0.729 29 K HN 0.132 8.305 8.250 -0.128 0.000 0.446 30 Y N -2.978 117.357 120.300 0.058 0.000 2.373 30 Y HA -0.182 4.424 4.550 0.093 0.000 0.293 30 Y C 2.156 178.144 175.900 0.148 0.000 1.129 30 Y CA 1.990 60.151 58.100 0.103 0.000 1.226 30 Y CB -0.906 37.626 38.460 0.121 0.000 1.000 30 Y HN -0.190 7.957 8.280 -0.222 0.000 0.549 31 V N -1.294 118.751 119.914 0.220 0.000 2.667 31 V HA -0.404 3.954 4.120 0.397 0.000 0.252 31 V C 1.034 177.191 176.094 0.105 0.000 1.065 31 V CA 1.516 63.909 62.300 0.156 0.000 1.083 31 V CB -0.593 31.134 31.823 -0.159 0.000 0.692 31 V HN -0.339 7.931 8.190 0.162 0.017 0.468 32 A N -0.925 121.900 122.820 0.009 0.000 1.929 32 A HA -0.258 4.040 4.320 -0.038 0.000 0.216 32 A C 1.974 179.600 177.584 0.070 0.000 1.176 32 A CA 3.066 55.097 52.037 -0.010 0.000 0.628 32 A CB -0.682 18.278 19.000 -0.066 0.000 0.816 32 A HN -0.560 7.554 8.150 -0.026 0.021 0.444 33 E N -0.767 119.504 120.200 0.117 0.000 2.058 33 E HA -0.426 3.988 4.350 0.107 0.000 0.194 33 E C 1.998 178.740 176.600 0.236 0.000 0.997 33 E CA 3.361 59.853 56.400 0.153 0.000 0.801 33 E CB -0.088 29.715 29.700 0.172 0.000 0.746 33 E HN -0.554 7.872 8.360 0.110 0.000 0.450 34 Y N 0.241 120.628 120.300 0.145 0.000 2.224 34 Y HA -0.290 4.334 4.550 0.124 0.000 0.289 34 Y C 1.664 177.646 175.900 0.137 0.000 1.146 34 Y CA 1.394 59.587 58.100 0.155 0.000 1.182 34 Y CB -0.361 38.243 38.460 0.240 0.000 0.983 34 Y HN -0.879 7.645 8.280 0.406 0.000 0.524 35 I N -0.632 119.952 120.570 0.024 0.000 2.179 35 I HA -0.665 3.358 4.170 -0.245 0.000 0.242 35 I C 1.906 178.018 176.117 -0.007 0.000 1.088 35 I CA 4.710 65.956 61.300 -0.091 0.000 1.357 35 I CB -0.076 37.905 38.000 -0.033 0.000 1.051 35 I HN -0.547 7.672 8.210 0.138 0.074 0.409 36 V N -0.077 119.864 119.914 0.045 0.000 2.343 36 V HA -0.539 3.600 4.120 0.033 0.000 0.247 36 V C 1.932 178.060 176.094 0.057 0.000 1.051 36 V CA 4.757 67.086 62.300 0.048 0.000 1.036 36 V CB -0.424 31.434 31.823 0.059 0.000 0.654 36 V HN 0.182 8.409 8.190 0.062 0.000 0.451 37 L N 0.459 121.748 121.223 0.109 0.000 2.042 37 L HA -0.374 4.024 4.340 0.097 0.000 0.210 37 L C 1.947 178.876 176.870 0.097 0.000 1.076 37 L CA 3.796 58.715 54.840 0.131 0.000 0.749 37 L CB -0.135 42.069 42.059 0.241 0.000 0.893 37 L HN 0.136 8.380 8.230 0.143 0.071 0.432 38 L N -2.415 118.849 121.223 0.068 0.000 2.056 38 L HA -0.443 3.938 4.340 0.069 0.000 0.207 38 L C 2.401 179.273 176.870 0.003 0.000 1.078 38 L CA 3.243 58.100 54.840 0.027 0.000 0.749 38 L CB -0.477 41.538 42.059 -0.072 0.000 0.901 38 L HN -0.148 8.031 8.230 0.043 0.077 0.433 39 I N -1.252 119.309 120.570 -0.015 0.000 2.179 39 I HA -0.433 3.635 4.170 -0.169 0.000 0.242 39 I C 2.746 178.797 176.117 -0.110 0.000 1.088 39 I CA 2.962 64.201 61.300 -0.100 0.000 1.357 39 I CB -0.998 36.954 38.000 -0.080 0.000 1.051 39 I HN -0.129 8.005 8.210 0.000 0.076 0.409 40 V N -0.214 119.668 119.914 -0.053 0.000 2.407 40 V HA -0.643 3.420 4.120 -0.095 0.000 0.248 40 V C 1.941 178.002 176.094 -0.056 0.000 1.055 40 V CA 3.583 65.849 62.300 -0.058 0.000 1.049 40 V CB -0.323 31.493 31.823 -0.011 0.000 0.662 40 V HN 0.630 8.693 8.190 -0.016 0.117 0.455 41 N N -1.866 116.820 118.700 -0.024 0.000 2.149 41 N HA -0.251 4.482 4.740 -0.011 0.000 0.188 41 N C 0.530 176.016 175.510 -0.041 0.000 1.019 41 N CA 2.770 55.811 53.050 -0.015 0.000 0.857 41 N CB 0.420 38.918 38.487 0.018 0.000 0.997 41 N HN -0.168 8.120 8.380 -0.004 0.089 0.426 42 G N -4.482 104.277 108.800 -0.068 0.000 4.234 42 G HA2 0.056 3.958 3.960 -0.096 0.000 0.206 42 G HA3 0.056 3.982 3.960 -0.056 0.000 0.206 42 G C -0.917 173.883 174.900 -0.166 0.000 1.204 42 G CA 0.140 45.186 45.100 -0.090 0.000 0.998 42 G HN -0.686 7.458 8.290 -0.075 0.100 0.417 43 G N 2.204 110.902 108.800 -0.170 0.000 2.618 43 G HA2 -0.246 3.399 3.960 -0.525 0.000 0.180 43 G HA3 -0.246 3.307 3.960 -0.678 0.000 0.180 43 G C -1.328 173.544 174.900 -0.047 0.000 1.092 43 G CA -0.183 44.650 45.100 -0.445 0.000 0.856 43 G HN -0.299 7.945 8.290 -0.077 0.000 0.496 44 T N -2.838 111.871 114.554 0.258 0.000 2.874 44 T HA 0.287 4.836 4.350 0.333 0.000 0.321 44 T C 0.509 175.401 174.700 0.321 0.000 1.075 44 T CA -2.178 60.107 62.100 0.308 0.000 0.966 44 T CB 1.297 70.239 68.868 0.124 0.000 1.001 44 T HN -0.629 7.714 8.240 0.172 0.000 0.476 45 V N 7.107 127.121 119.914 0.168 0.000 2.370 45 V HA -0.574 3.371 4.120 -0.292 0.000 0.252 45 V C 1.881 177.932 176.094 -0.070 0.000 1.068 45 V CA 4.340 66.503 62.300 -0.229 0.000 1.061 45 V CB -0.445 31.070 31.823 -0.514 0.000 0.656 45 V HN 0.755 9.086 8.190 0.235 0.000 0.455 46 E N -0.135 120.054 120.200 -0.018 0.000 2.028 46 E HA -0.136 4.202 4.350 -0.020 0.000 0.191 46 E C 2.611 179.222 176.600 0.018 0.000 0.988 46 E CA 3.611 60.008 56.400 -0.005 0.000 0.799 46 E CB -0.930 28.773 29.700 0.005 0.000 0.755 46 E HN 0.492 8.838 8.360 0.002 0.016 0.447 47 S N -0.237 115.487 115.700 0.040 0.000 2.402 47 S HA -0.251 4.243 4.470 0.039 0.000 0.229 47 S C 2.198 176.826 174.600 0.047 0.000 1.021 47 S CA 3.096 61.323 58.200 0.046 0.000 0.974 47 S CB -0.237 62.995 63.200 0.053 0.000 0.800 47 S HN -0.060 8.281 8.310 0.051 0.000 0.484 48 V N 2.767 122.716 119.914 0.058 0.000 2.453 48 V HA -0.295 3.826 4.120 0.002 0.000 0.247 48 V C 1.649 177.739 176.094 -0.007 0.000 1.048 48 V CA 3.590 65.908 62.300 0.031 0.000 1.049 48 V CB -0.697 31.198 31.823 0.120 0.000 0.672 48 V HN 0.694 8.806 8.190 0.084 0.128 0.457 49 V N 1.154 121.065 119.914 -0.005 0.000 2.488 49 V HA -0.577 3.546 4.120 0.005 0.000 0.246 49 V C 1.557 177.669 176.094 0.029 0.000 1.046 49 V CA 5.114 67.415 62.300 0.001 0.000 1.053 49 V CB -0.226 31.584 31.823 -0.021 0.000 0.679 49 V HN 0.437 8.509 8.190 -0.007 0.115 0.458 50 D N 0.146 120.563 120.400 0.029 0.000 2.144 50 D HA -0.264 4.400 4.640 0.040 0.000 0.200 50 D C 2.410 178.748 176.300 0.063 0.000 0.978 50 D CA 3.936 57.961 54.000 0.041 0.000 0.833 50 D CB -0.454 40.367 40.800 0.034 0.000 0.961 50 D HN 0.092 8.475 8.370 0.022 0.000 0.470 51 E N 0.514 120.757 120.200 0.073 0.000 2.072 51 E HA -0.206 4.232 4.350 0.146 0.000 0.190 51 E C 2.526 179.243 176.600 0.194 0.000 0.982 51 E CA 2.678 59.167 56.400 0.148 0.000 0.803 51 E CB 0.223 30.027 29.700 0.174 0.000 0.755 51 E HN -0.390 8.001 8.360 0.052 0.000 0.453 52 L N -0.999 120.277 121.223 0.088 0.000 2.109 52 L HA -0.318 4.229 4.340 0.345 0.000 0.207 52 L C 1.869 178.879 176.870 0.235 0.000 1.086 52 L CA 3.041 58.002 54.840 0.202 0.000 0.760 52 L CB -0.198 41.937 42.059 0.128 0.000 0.910 52 L HN -0.330 7.911 8.230 0.019 0.000 0.437 53 A N -0.971 121.937 122.820 0.148 0.000 1.930 53 A HA -0.107 4.482 4.320 0.164 -0.171 0.217 53 A C 1.311 178.940 177.584 0.074 0.000 1.175 53 A CA 2.344 54.455 52.037 0.122 0.000 0.627 53 A CB -0.225 18.823 19.000 0.079 0.000 0.815 53 A HN 0.313 8.421 8.150 0.110 0.108 0.443 54 S N -0.965 114.767 115.700 0.053 0.000 2.383 54 S HA -0.242 4.234 4.470 0.009 0.000 0.229 54 S C 1.140 175.705 174.600 -0.057 0.000 1.030 54 S CA 2.486 60.692 58.200 0.009 0.000 1.002 54 S CB 0.055 63.268 63.200 0.021 0.000 0.829 54 S HN -0.297 8.057 8.310 0.073 0.000 0.467 55 L N -0.967 120.177 121.223 -0.132 0.000 2.221 55 L HA -0.024 4.137 4.340 -0.300 0.000 0.202 55 L C 0.458 177.035 176.870 -0.489 0.000 1.074 55 L CA 1.616 56.207 54.840 -0.416 0.000 0.795 55 L CB 1.017 42.662 42.059 -0.690 0.000 0.960 55 L HN -0.917 7.182 8.230 -0.046 0.104 0.458 56 F N -1.984 118.041 119.950 0.125 0.000 2.344 56 F HA 0.179 4.741 4.527 0.058 0.000 0.344 56 F C -0.778 175.054 175.800 0.053 0.000 1.140 56 F CA -2.106 55.946 58.000 0.088 0.000 1.256 56 F CB -1.385 37.701 39.000 0.142 0.000 1.573 56 F HN 0.464 8.597 8.300 -0.079 0.119 0.547 57 D N 0.282 120.768 120.400 0.143 0.000 2.491 57 D HA 0.132 4.833 4.640 0.101 0.000 0.228 57 D C -0.083 176.257 176.300 0.066 0.000 1.183 57 D CA -0.226 53.828 54.000 0.090 0.000 0.827 57 D CB 0.067 40.896 40.800 0.049 0.000 0.989 57 D HN -0.394 8.034 8.370 0.098 0.000 0.494 58 S N -1.162 114.580 115.700 0.071 0.000 2.468 58 S HA -0.024 4.458 4.470 0.020 0.000 0.226 58 S C 0.263 174.864 174.600 0.002 0.000 1.051 58 S CA 0.663 58.878 58.200 0.024 0.000 0.943 58 S CB 0.688 63.895 63.200 0.010 0.000 0.810 58 S HN -0.069 8.231 8.310 0.115 0.080 0.509 59 V N 1.972 121.883 119.914 -0.004 0.000 2.904 59 V HA 0.057 4.162 4.120 -0.026 0.000 0.305 59 V C -0.872 175.237 176.094 0.025 0.000 1.067 59 V CA -0.841 61.451 62.300 -0.014 0.000 1.044 59 V CB 1.608 33.396 31.823 -0.058 0.000 1.050 59 V HN -0.648 7.551 8.190 0.015 0.000 0.475 60 S N 4.445 120.159 115.700 0.023 0.000 2.558 60 S HA -0.139 4.346 4.470 0.025 0.000 0.291 60 S C 1.023 175.648 174.600 0.043 0.000 1.306 60 S CA 1.082 59.299 58.200 0.029 0.000 1.056 60 S CB 0.895 64.109 63.200 0.023 0.000 0.836 60 S HN 0.237 8.555 8.310 0.013 0.000 0.504 61 R N 3.405 123.928 120.500 0.039 0.000 2.117 61 R HA -0.393 3.983 4.340 0.059 0.000 0.243 61 R C 1.517 177.839 176.300 0.036 0.000 1.143 61 R CA 3.857 59.983 56.100 0.043 0.000 0.968 61 R CB -0.465 29.853 30.300 0.029 0.000 0.863 61 R HN 0.638 8.927 8.270 0.032 0.000 0.444 62 D N -2.409 118.008 120.400 0.027 0.000 2.149 62 D HA -0.269 4.378 4.640 0.010 0.000 0.198 62 D C 2.413 178.732 176.300 0.033 0.000 0.990 62 D CA 3.690 57.703 54.000 0.021 0.000 0.839 62 D CB -0.622 40.188 40.800 0.017 0.000 0.948 62 D HN 0.367 8.735 8.370 0.025 0.017 0.460 63 T N 2.314 116.900 114.554 0.053 0.000 2.746 63 T HA -0.261 4.235 4.350 0.069 -0.104 0.267 63 T C 1.768 176.525 174.700 0.095 0.000 1.039 63 T CA 4.431 66.582 62.100 0.084 0.000 1.142 63 T CB -0.094 68.843 68.868 0.114 0.000 0.866 63 T HN -0.372 7.791 8.240 0.051 0.107 0.444 64 L N 0.048 121.332 121.223 0.103 0.000 2.027 64 L HA -0.322 4.094 4.340 0.127 0.000 0.206 64 L C 1.721 178.612 176.870 0.034 0.000 1.074 64 L CA 3.684 58.585 54.840 0.100 0.000 0.745 64 L CB -0.712 41.421 42.059 0.124 0.000 0.898 64 L HN -0.804 7.483 8.230 0.096 0.000 0.433 65 A N -1.381 121.447 122.820 0.012 0.000 1.978 65 A HA -0.420 3.861 4.320 -0.066 0.000 0.220 65 A C 1.794 179.355 177.584 -0.038 0.000 1.170 65 A CA 3.183 55.198 52.037 -0.037 0.000 0.636 65 A CB -0.757 18.220 19.000 -0.038 0.000 0.810 65 A HN 0.548 8.714 8.150 0.026 0.000 0.448 66 N N -1.027 117.668 118.700 -0.008 0.000 2.120 66 N HA -0.335 4.404 4.740 -0.002 0.000 0.188 66 N C 2.202 177.707 175.510 -0.007 0.000 1.024 66 N CA 3.672 56.720 53.050 -0.003 0.000 0.852 66 N CB -0.016 38.476 38.487 0.009 0.000 1.003 66 N HN -0.195 8.088 8.380 0.009 0.102 0.424 67 V N -0.129 119.774 119.914 -0.019 0.000 2.453 67 V HA -0.370 3.727 4.120 -0.039 0.000 0.247 67 V C 1.602 177.695 176.094 -0.002 0.000 1.048 67 V CA 4.310 66.588 62.300 -0.037 0.000 1.049 67 V CB -0.195 31.573 31.823 -0.093 0.000 0.672 67 V HN -0.721 7.464 8.190 -0.010 0.000 0.457 68 V N 0.153 120.059 119.914 -0.015 0.000 2.427 68 V HA -0.513 3.661 4.120 0.089 0.000 0.248 68 V C 1.863 177.935 176.094 -0.036 0.000 1.051 68 V CA 3.933 66.232 62.300 -0.002 0.000 1.048 68 V CB -0.648 31.119 31.823 -0.092 0.000 0.666 68 V HN -0.381 7.793 8.190 -0.028 0.000 0.456 69 Q N -0.865 118.886 119.800 -0.083 0.000 2.084 69 Q HA -0.310 3.895 4.340 -0.225 0.000 0.202 69 Q C 2.202 178.330 176.000 0.214 0.000 0.978 69 Q CA 3.515 59.302 55.803 -0.027 0.000 0.844 69 Q CB -0.409 28.346 28.738 0.028 0.000 0.898 69 Q HN 0.376 8.411 8.270 -0.071 0.192 0.426 70 T N 0.166 114.825 114.554 0.175 0.000 2.867 70 T HA -0.296 4.227 4.350 0.289 0.000 0.268 70 T C 1.524 176.357 174.700 0.221 0.000 1.057 70 T CA 3.612 65.835 62.100 0.206 0.000 1.136 70 T CB -0.259 68.662 68.868 0.087 0.000 0.874 70 T HN -0.596 7.701 8.240 0.096 0.000 0.466 71 A N 1.325 124.270 122.820 0.209 0.000 1.929 71 A HA -0.238 4.162 4.320 0.134 0.000 0.216 71 A C 1.660 179.390 177.584 0.244 0.000 1.176 71 A CA 3.012 55.168 52.037 0.199 0.000 0.628 71 A CB -0.905 18.208 19.000 0.188 0.000 0.816 71 A HN -0.448 7.699 8.150 0.183 0.113 0.444 72 F N -1.101 118.843 119.950 -0.010 0.000 2.084 72 F HA -0.338 4.137 4.527 -0.086 0.000 0.296 72 F C 1.996 177.727 175.800 -0.115 0.000 1.111 72 F CA 2.928 60.865 58.000 -0.106 0.000 1.224 72 F CB -0.402 38.472 39.000 -0.210 0.000 0.991 72 F HN -0.438 8.140 8.300 0.604 0.085 0.471 73 F N -1.714 118.357 119.950 0.203 0.000 2.171 73 F HA -0.398 4.187 4.527 0.096 0.000 0.300 73 F C 2.005 177.845 175.800 0.067 0.000 1.090 73 F CA 3.692 61.754 58.000 0.103 0.000 1.293 73 F CB -0.661 38.383 39.000 0.074 0.000 1.013 73 F HN -0.396 8.105 8.300 0.335 0.000 0.486 74 A N 0.389 123.359 122.820 0.250 0.000 1.940 74 A HA -0.365 4.036 4.320 0.135 0.000 0.219 74 A C 1.714 179.364 177.584 0.109 0.000 1.176 74 A CA 3.131 55.255 52.037 0.145 0.000 0.631 74 A CB -0.773 18.294 19.000 0.111 0.000 0.814 74 A HN 0.308 8.623 8.150 0.275 0.000 0.446 75 L N -2.371 118.897 121.223 0.074 0.000 2.042 75 L HA -0.439 3.964 4.340 0.105 0.000 0.210 75 L C 1.990 178.896 176.870 0.060 0.000 1.076 75 L CA 3.459 58.326 54.840 0.046 0.000 0.749 75 L CB -0.219 41.789 42.059 -0.085 0.000 0.893 75 L HN -0.093 8.084 8.230 0.067 0.094 0.432 76 E N -1.055 119.176 120.200 0.052 0.000 2.072 76 E HA -0.337 4.037 4.350 0.039 0.000 0.190 76 E C 1.962 178.615 176.600 0.088 0.000 0.982 76 E CA 3.036 59.473 56.400 0.062 0.000 0.803 76 E CB -0.168 29.574 29.700 0.070 0.000 0.755 76 E HN -0.597 7.788 8.360 0.051 0.006 0.453 77 A N -0.256 122.629 122.820 0.107 0.000 1.930 77 A HA -0.176 4.188 4.320 0.074 0.000 0.217 77 A C 2.138 179.759 177.584 0.060 0.000 1.175 77 A CA 2.933 55.020 52.037 0.082 0.000 0.627 77 A CB -0.444 18.607 19.000 0.085 0.000 0.815 77 A HN -0.097 8.064 8.150 0.132 0.068 0.443 78 L N -1.635 119.631 121.223 0.071 0.000 2.093 78 L HA -0.366 3.969 4.340 -0.008 0.000 0.208 78 L C 2.095 179.011 176.870 0.077 0.000 1.085 78 L CA 3.208 58.073 54.840 0.041 0.000 0.755 78 L CB 0.023 42.120 42.059 0.064 0.000 0.904 78 L HN 0.485 8.656 8.230 0.090 0.113 0.435 79 Q N -2.694 117.198 119.800 0.154 0.000 2.170 79 Q HA -0.360 4.140 4.340 0.266 0.000 0.203 79 Q C 2.024 178.074 176.000 0.084 0.000 0.976 79 Q CA 2.415 58.317 55.803 0.166 0.000 0.858 79 Q CB -0.152 28.657 28.738 0.118 0.000 0.907 79 Q HN -0.489 7.869 8.270 0.147 0.000 0.433 80 Q N -2.069 117.766 119.800 0.058 0.000 2.163 80 Q HA -0.007 4.354 4.340 0.036 0.000 0.198 80 Q C 0.182 176.194 176.000 0.020 0.000 0.954 80 Q CA 0.566 56.391 55.803 0.037 0.000 0.851 80 Q CB 1.987 30.747 28.738 0.036 0.000 0.928 80 Q HN -0.645 7.551 8.270 0.063 0.112 0.459 81 G N -1.796 107.011 108.800 0.011 0.000 2.243 81 G HA2 -0.143 3.801 3.960 -0.026 0.000 0.231 81 G HA3 -0.143 3.813 3.960 -0.006 0.000 0.231 81 G C -2.134 172.760 174.900 -0.010 0.000 2.559 81 G CA -0.265 44.830 45.100 -0.009 0.000 1.110 81 G HN -0.330 7.972 8.290 0.019 0.000 0.618 82 E N 2.028 122.219 120.200 -0.017 0.000 2.339 82 E HA 0.315 4.660 4.350 -0.009 0.000 0.262 82 E C -1.146 175.438 176.600 -0.026 0.000 0.934 82 E CA -1.452 54.940 56.400 -0.012 0.000 0.802 82 E CB 2.622 32.324 29.700 0.003 0.000 1.275 82 E HN 0.067 8.410 8.360 -0.027 0.000 0.427 83 S N 1.198 116.885 115.700 -0.022 0.000 2.472 83 S HA 0.364 4.812 4.470 -0.037 0.000 0.303 83 S C -0.847 173.738 174.600 -0.025 0.000 1.099 83 S CA -0.603 57.580 58.200 -0.028 0.000 1.077 83 S CB 1.297 64.482 63.200 -0.024 0.000 1.031 83 S HN 0.173 8.473 8.310 -0.016 0.000 0.487 84 A N 4.169 126.971 122.820 -0.030 0.000 2.014 84 A HA 0.057 4.365 4.320 -0.020 0.000 0.210 84 A C 1.162 178.730 177.584 -0.026 0.000 1.188 84 A CA 1.612 53.634 52.037 -0.026 0.000 0.731 84 A CB 0.095 19.078 19.000 -0.029 0.000 0.858 84 A HN 0.612 8.740 8.150 -0.037 0.000 0.464 85 E N -0.333 119.850 120.200 -0.027 0.000 2.118 85 E HA -0.335 3.999 4.350 -0.026 0.000 0.195 85 E C 1.800 178.386 176.600 -0.023 0.000 0.992 85 E CA 3.146 59.531 56.400 -0.025 0.000 0.804 85 E CB -0.574 29.111 29.700 -0.024 0.000 0.741 85 E HN 0.234 8.576 8.360 -0.030 0.000 0.458 86 N N -2.282 116.405 118.700 -0.022 0.000 2.149 86 N HA -0.228 4.501 4.740 -0.019 0.000 0.188 86 N C 2.287 177.785 175.510 -0.021 0.000 1.019 86 N CA 3.111 56.149 53.050 -0.020 0.000 0.857 86 N CB -0.580 37.896 38.487 -0.018 0.000 0.997 86 N HN 0.188 8.545 8.380 -0.022 0.010 0.426 87 I N -1.090 119.467 120.570 -0.022 0.000 2.286 87 I HA -0.350 3.807 4.170 -0.023 0.000 0.248 87 I C 1.365 177.467 176.117 -0.026 0.000 1.115 87 I CA 3.459 64.745 61.300 -0.023 0.000 1.392 87 I CB -0.144 37.842 38.000 -0.023 0.000 1.065 87 I HN -0.611 7.485 8.210 -0.022 0.101 0.418 88 V N -0.507 119.391 119.914 -0.027 0.000 2.392 88 V HA -0.479 3.621 4.120 -0.033 0.000 0.249 88 V C 1.925 178.004 176.094 -0.025 0.000 1.059 88 V CA 4.408 66.691 62.300 -0.029 0.000 1.051 88 V CB -0.813 30.993 31.823 -0.029 0.000 0.658 88 V HN -0.599 7.474 8.190 -0.026 0.101 0.455 89 S N -1.110 114.577 115.700 -0.021 0.000 2.370 89 S HA -0.366 4.093 4.470 -0.017 0.000 0.226 89 S C 1.793 176.382 174.600 -0.018 0.000 1.033 89 S CA 4.761 62.950 58.200 -0.018 0.000 1.011 89 S CB -0.452 62.738 63.200 -0.017 0.000 0.852 89 S HN -0.394 7.893 8.310 -0.022 0.009 0.457 90 K N 1.275 121.664 120.400 -0.020 0.000 2.097 90 K HA -0.172 4.137 4.320 -0.017 0.000 0.205 90 K C 2.201 178.789 176.600 -0.020 0.000 1.050 90 K CA 2.607 58.883 56.287 -0.019 0.000 0.938 90 K CB -0.309 32.179 32.500 -0.021 0.000 0.718 90 K HN -0.859 7.291 8.250 -0.021 0.087 0.442 91 I N -0.440 120.115 120.570 -0.024 0.000 2.353 91 I HA -0.314 3.841 4.170 -0.025 0.000 0.248 91 I C 2.016 178.120 176.117 -0.021 0.000 1.119 91 I CA 1.784 63.068 61.300 -0.026 0.000 1.417 91 I CB -1.286 36.693 38.000 -0.035 0.000 1.078 91 I HN -0.291 7.811 8.210 -0.025 0.093 0.421 92 R N -0.562 119.926 120.500 -0.020 0.000 2.096 92 R HA -0.346 3.985 4.340 -0.016 0.000 0.235 92 R C 2.648 178.940 176.300 -0.012 0.000 1.127 92 R CA 4.041 60.131 56.100 -0.016 0.000 0.968 92 R CB -0.221 30.070 30.300 -0.016 0.000 0.861 92 R HN 0.420 8.570 8.270 -0.022 0.107 0.440 93 M N 0.240 119.833 119.600 -0.012 0.000 2.156 93 M HA -0.266 4.209 4.480 -0.008 0.000 0.264 93 M C 1.777 178.072 176.300 -0.009 0.000 1.067 93 M CA 3.562 58.856 55.300 -0.010 0.000 1.131 93 M CB 0.163 32.757 32.600 -0.010 0.000 1.368 93 M HN -0.519 7.755 8.290 -0.014 0.008 0.416 94 M N 0.184 119.778 119.600 -0.010 0.000 2.200 94 M HA -0.381 4.095 4.480 -0.007 0.000 0.265 94 M C 1.693 177.989 176.300 -0.006 0.000 1.066 94 M CA 2.847 58.142 55.300 -0.008 0.000 1.127 94 M CB -0.143 32.451 32.600 -0.011 0.000 1.379 94 M HN -0.139 8.143 8.290 -0.013 0.000 0.420 95 N N -0.358 118.338 118.700 -0.007 0.000 2.188 95 N HA -0.320 4.421 4.740 0.000 0.000 0.184 95 N C 1.900 177.409 175.510 -0.001 0.000 1.018 95 N CA 3.751 56.799 53.050 -0.003 0.000 0.858 95 N CB 0.438 38.921 38.487 -0.008 0.000 0.989 95 N HN 0.456 8.709 8.380 -0.011 0.120 0.426 96 A N -0.420 122.398 122.820 -0.003 0.000 1.933 96 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 96 A C 1.376 178.960 177.584 0.000 0.000 1.175 96 A CA 2.630 54.667 52.037 -0.001 0.000 0.628 96 A CB -0.515 18.483 19.000 -0.003 0.000 0.814 96 A HN -0.274 7.873 8.150 -0.005 0.000 0.444 97 Q N -1.895 117.905 119.800 -0.001 0.000 2.084 97 Q HA -0.336 4.004 4.340 0.000 0.000 0.202 97 Q C 2.759 178.760 176.000 0.003 0.000 0.978 97 Q CA 2.798 58.601 55.803 0.000 0.000 0.844 97 Q CB -0.178 28.560 28.738 -0.001 0.000 0.898 97 Q HN -0.495 7.773 8.270 -0.002 0.000 0.426 98 S N 0.026 115.729 115.700 0.004 0.000 2.383 98 S HA -0.215 4.260 4.470 0.007 0.000 0.229 98 S C 0.533 175.137 174.600 0.007 0.000 1.030 98 S CA 2.763 60.967 58.200 0.007 0.000 1.002 98 S CB 0.034 63.241 63.200 0.011 0.000 0.829 98 S HN -0.614 7.698 8.310 0.003 0.000 0.467 99 L N -1.045 120.182 121.223 0.007 0.000 3.154 99 L HA 0.320 4.665 4.340 0.007 0.000 0.266 99 L C -0.484 176.389 176.870 0.005 0.000 1.300 99 L CA -0.695 54.149 54.840 0.007 0.000 1.028 99 L CB 0.435 42.499 42.059 0.008 0.000 1.412 99 L HN -0.851 7.283 8.230 0.006 0.100 0.564 100 G N -0.012 108.790 108.800 0.004 0.000 4.477 100 G HA2 0.298 4.259 3.960 0.002 0.000 0.319 100 G HA3 0.298 4.296 3.960 0.002 -0.038 0.319 100 G C -1.066 173.836 174.900 0.002 0.000 1.391 100 G CA -0.242 44.859 45.100 0.002 0.000 1.261 100 G HN -0.557 7.588 8.290 0.004 0.147 0.556 101 Q N 0.986 120.788 119.800 0.003 0.000 2.204 101 Q HA 0.108 4.450 4.340 0.002 0.000 0.254 101 Q C 0.286 176.287 176.000 0.002 0.000 0.981 101 Q CA -0.682 55.122 55.803 0.003 0.000 0.897 101 Q CB 0.975 29.715 28.738 0.003 0.000 1.273 101 Q HN -0.311 7.962 8.270 0.004 0.000 0.464 102 S N -0.413 115.289 115.700 0.002 0.000 3.581 102 S HA -0.312 4.159 4.470 0.002 0.000 0.354 102 S C -1.389 173.211 174.600 0.001 0.000 1.059 102 S CA 0.761 58.962 58.200 0.002 0.000 1.060 102 S CB -0.517 62.684 63.200 0.002 0.000 0.908 102 S HN 0.529 8.840 8.310 0.002 0.000 0.475 103 D N -0.816 119.584 120.400 0.001 0.000 2.895 103 D HA 0.181 4.822 4.640 0.001 0.000 0.350 103 D C -0.714 175.586 176.300 0.000 0.000 1.389 103 D CA -0.003 53.997 54.000 0.001 0.000 0.812 103 D CB 0.702 41.502 40.800 0.001 0.000 1.164 103 D HN 0.170 8.531 8.370 0.001 0.010 0.455 104 I N -3.074 117.496 120.570 0.000 0.000 3.239 104 I HA 0.406 4.576 4.170 -0.000 0.000 0.314 104 I C -0.865 175.252 176.117 -0.000 0.000 1.126 104 I CA -1.075 60.225 61.300 -0.000 0.000 0.973 104 I CB 0.934 38.934 38.000 -0.000 0.000 1.252 104 I HN -0.737 7.474 8.210 0.000 0.000 0.463 105 A N 0.000 122.820 122.820 -0.000 0.000 2.254 105 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 105 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 105 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 105 A HN 0.000 8.150 8.150 -0.000 0.000 0.486