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 2stt_1_A DATA FIRST_RESID 10 DATA SEQUENCE VIPAAALAGY TGSGPIQLWQ FLLELLTDKS CQSFISWTGD GWEFKLSDPD DATA SEQUENCE EVARRWGKRK NKPKMNYEKL SRGLRYYYDK NIIHKTAGKR YVYRFV 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 10 V HA 0.000 4.149 4.120 0.049 0.000 0.244 10 V C 0.000 176.085 176.094 -0.014 0.000 1.182 10 V CA 0.000 62.316 62.300 0.026 0.000 1.235 10 V CB 0.000 31.851 31.823 0.047 0.000 1.184 11 I N 2.208 122.766 120.570 -0.019 0.000 2.750 11 I HA 0.513 4.650 4.170 -0.055 0.000 0.279 11 I C -1.935 174.169 176.117 -0.021 0.000 1.206 11 I CA -2.938 58.341 61.300 -0.036 0.000 1.101 11 I CB -0.186 37.791 38.000 -0.039 0.000 1.431 11 I HN -0.428 7.778 8.210 -0.007 0.000 0.551 12 P HA -0.024 4.393 4.420 -0.005 0.000 0.239 12 P C -0.151 177.138 177.300 -0.020 0.000 1.184 12 P CA 0.898 63.991 63.100 -0.012 0.000 0.760 12 P CB -0.327 31.368 31.700 -0.008 0.000 0.884 13 A N 0.707 123.508 122.820 -0.031 0.000 1.935 13 A HA -0.307 3.982 4.320 -0.052 0.000 0.211 13 A C 0.700 178.293 177.584 0.016 0.000 1.388 13 A CA 2.131 54.147 52.037 -0.035 0.000 0.600 13 A CB -0.829 18.134 19.000 -0.061 0.000 1.011 13 A HN -0.160 7.841 8.150 -0.036 0.128 0.481 14 A N -3.113 119.724 122.820 0.028 0.000 2.248 14 A HA -0.107 4.388 4.320 0.167 -0.075 0.210 14 A C 1.678 179.296 177.584 0.055 0.000 1.174 14 A CA 2.299 54.390 52.037 0.090 0.000 0.750 14 A CB -0.977 18.074 19.000 0.084 0.000 0.780 14 A HN 0.285 8.430 8.150 -0.008 0.000 0.478 15 A N -2.493 120.342 122.820 0.026 0.000 1.984 15 A HA -0.117 4.215 4.320 0.020 0.000 0.214 15 A C 0.945 178.538 177.584 0.015 0.000 1.173 15 A CA 1.969 54.017 52.037 0.018 0.000 0.673 15 A CB -0.315 18.690 19.000 0.008 0.000 0.830 15 A HN -0.226 7.921 8.150 0.015 0.011 0.453 16 L N -1.077 120.154 121.223 0.013 0.000 2.116 16 L HA -0.060 4.283 4.340 0.005 0.000 0.200 16 L C 1.930 178.808 176.870 0.013 0.000 1.084 16 L CA 1.921 56.766 54.840 0.008 0.000 0.766 16 L CB 0.434 42.493 42.059 0.000 0.000 0.930 16 L HN -0.558 7.679 8.230 0.013 0.000 0.453 17 A N -3.921 118.912 122.820 0.022 0.000 2.238 17 A HA 0.069 4.393 4.320 0.007 0.000 0.208 17 A C 0.442 178.043 177.584 0.028 0.000 1.177 17 A CA -0.255 51.794 52.037 0.021 0.000 0.804 17 A CB 0.165 19.182 19.000 0.028 0.000 0.823 17 A HN -0.540 7.625 8.150 0.025 0.000 0.482 18 G N -1.949 106.878 108.800 0.045 0.000 2.342 18 G HA2 -0.356 3.838 3.960 0.057 0.000 0.267 18 G HA3 -0.356 3.616 3.960 0.019 0.000 0.267 18 G C -1.121 173.814 174.900 0.059 0.000 0.922 18 G CA 0.215 45.343 45.100 0.045 0.000 1.342 18 G HN -0.202 8.048 8.290 0.045 0.067 0.430 19 Y N 1.436 121.728 120.300 -0.012 0.000 2.442 19 Y HA -0.135 4.405 4.550 -0.016 0.000 0.330 19 Y C -0.289 175.603 175.900 -0.014 0.000 1.129 19 Y CA 1.058 59.151 58.100 -0.012 0.000 1.365 19 Y CB 0.910 39.369 38.460 -0.000 0.000 1.233 19 Y HN -0.393 8.021 8.280 0.224 0.000 0.529 20 T N 5.365 119.654 114.554 -0.443 0.000 2.922 20 T HA 0.098 4.417 4.350 -0.052 0.000 0.285 20 T C 0.714 175.350 174.700 -0.107 0.000 1.005 20 T CA -1.741 60.236 62.100 -0.205 0.000 1.061 20 T CB 2.120 70.852 68.868 -0.227 0.000 1.007 20 T HN -0.030 7.691 8.240 -0.865 0.000 0.502 21 G N 2.797 111.618 108.800 0.036 0.000 2.776 21 G HA2 -0.042 4.056 3.960 0.231 0.000 0.209 21 G HA3 -0.042 3.962 3.960 0.074 0.000 0.209 21 G C -0.669 174.253 174.900 0.037 0.000 1.145 21 G CA 0.027 45.189 45.100 0.102 0.000 0.791 21 G HN 0.344 8.644 8.290 0.018 0.000 0.530 22 S N 0.155 115.830 115.700 -0.043 0.000 2.542 22 S HA 0.106 4.562 4.470 -0.023 0.000 0.293 22 S C -0.323 174.213 174.600 -0.107 0.000 1.089 22 S CA -0.776 57.392 58.200 -0.052 0.000 0.961 22 S CB 1.862 65.035 63.200 -0.044 0.000 1.062 22 S HN -0.704 7.480 8.310 -0.086 0.075 0.483 23 G N 0.734 109.486 108.800 -0.080 0.000 2.799 23 G HA2 -0.230 3.689 3.960 -0.068 0.000 0.271 23 G HA3 -0.230 3.656 3.960 -0.123 0.000 0.271 23 G C -2.138 172.687 174.900 -0.124 0.000 1.067 23 G CA -0.815 44.225 45.100 -0.100 0.000 1.251 23 G HN 0.097 8.358 8.290 -0.049 0.000 0.560 24 P HA -0.070 4.422 4.420 0.120 0.000 0.265 24 P C -0.336 176.946 177.300 -0.030 0.000 1.193 24 P CA -0.529 62.575 63.100 0.007 0.000 0.765 24 P CB 0.787 32.481 31.700 -0.010 0.000 0.823 25 I N 2.355 122.940 120.570 0.026 0.000 3.378 25 I HA -0.079 4.043 4.170 -0.080 0.000 0.284 25 I C -0.187 175.891 176.117 -0.064 0.000 1.157 25 I CA -0.370 60.917 61.300 -0.022 0.000 1.193 25 I CB 1.581 39.629 38.000 0.081 0.000 1.461 25 I HN -0.087 8.235 8.210 0.187 0.000 0.674 26 Q N 1.725 121.435 119.800 -0.151 0.000 2.314 26 Q HA 0.044 4.324 4.340 -0.100 0.000 0.258 26 Q C 0.288 176.148 176.000 -0.234 0.000 0.954 26 Q CA -0.658 55.013 55.803 -0.220 0.000 0.890 26 Q CB 0.905 29.394 28.738 -0.414 0.000 1.210 26 Q HN 0.225 8.384 8.270 -0.185 0.000 0.410 27 L N 7.410 128.574 121.223 -0.098 0.000 1.956 27 L HA -0.265 3.983 4.340 -0.153 0.000 0.216 27 L C 1.144 178.032 176.870 0.029 0.000 1.073 27 L CA 3.460 58.269 54.840 -0.053 0.000 0.762 27 L CB -0.166 41.927 42.059 0.056 0.000 0.889 27 L HN 0.566 8.794 8.230 -0.004 0.000 0.433 28 W N -5.189 116.177 121.300 0.110 0.000 2.392 28 W HA -0.415 4.335 4.660 0.151 0.000 0.279 28 W C 1.430 178.026 176.519 0.128 0.000 1.225 28 W CA 2.592 60.017 57.345 0.134 0.000 1.233 28 W CB -1.580 27.992 29.460 0.188 0.000 1.122 28 W HN 0.717 9.467 8.180 0.278 -0.403 0.561 29 Q N 1.639 120.896 119.800 -0.905 0.000 2.119 29 Q HA -0.359 3.523 4.340 -0.764 0.000 0.201 29 Q C 2.133 177.980 176.000 -0.256 0.000 0.972 29 Q CA 2.951 58.278 55.803 -0.795 0.000 0.847 29 Q CB -0.330 27.860 28.738 -0.913 0.000 0.903 29 Q HN -0.610 6.948 8.270 -1.234 -0.028 0.433 30 F N 1.545 121.341 119.950 -0.258 0.000 2.102 30 F HA -0.351 4.106 4.527 -0.117 0.000 0.298 30 F C 0.942 176.702 175.800 -0.065 0.000 1.105 30 F CA 3.640 61.550 58.000 -0.150 0.000 1.239 30 F CB 0.086 38.960 39.000 -0.210 0.000 0.991 30 F HN 0.341 8.401 8.300 -0.057 0.206 0.474 31 L N -0.967 120.199 121.223 -0.095 0.000 2.017 31 L HA -0.403 3.738 4.340 -0.332 0.000 0.208 31 L C 1.722 178.451 176.870 -0.235 0.000 1.073 31 L CA 3.163 57.948 54.840 -0.092 0.000 0.745 31 L CB -0.173 42.125 42.059 0.399 0.000 0.894 31 L HN -0.162 8.224 8.230 0.261 0.000 0.432 32 L N -1.290 119.851 121.223 -0.138 0.000 2.046 32 L HA -0.420 3.722 4.340 -0.329 0.000 0.208 32 L C 1.844 178.618 176.870 -0.160 0.000 1.077 32 L CA 3.245 57.983 54.840 -0.170 0.000 0.747 32 L CB -0.646 41.438 42.059 0.041 0.000 0.896 32 L HN 0.043 8.273 8.230 0.000 0.000 0.432 33 E N -0.578 119.502 120.200 -0.199 0.000 2.051 33 E HA -0.304 3.987 4.350 -0.099 0.000 0.192 33 E C 2.558 179.030 176.600 -0.214 0.000 0.991 33 E CA 2.622 58.915 56.400 -0.177 0.000 0.799 33 E CB -0.272 29.321 29.700 -0.178 0.000 0.748 33 E HN 0.131 8.154 8.360 -0.223 0.203 0.449 34 L N -1.087 119.910 121.223 -0.376 0.000 2.156 34 L HA -0.184 4.030 4.340 -0.209 0.000 0.208 34 L C 1.522 178.300 176.870 -0.154 0.000 1.095 34 L CA 1.938 56.601 54.840 -0.296 0.000 0.770 34 L CB 0.068 41.852 42.059 -0.458 0.000 0.914 34 L HN -0.246 7.643 8.230 -0.569 0.000 0.439 35 L N -1.268 119.826 121.223 -0.215 0.000 2.021 35 L HA -0.291 3.818 4.340 -0.385 0.000 0.215 35 L C 0.995 177.999 176.870 0.223 0.000 1.074 35 L CA 2.777 57.492 54.840 -0.209 0.000 0.760 35 L CB 0.085 41.892 42.059 -0.419 0.000 0.889 35 L HN 0.446 8.284 8.230 -0.288 0.219 0.433 36 T N -4.706 109.909 114.554 0.101 0.000 4.099 36 T HA -0.075 4.292 4.350 0.028 0.000 0.223 36 T C -1.030 173.689 174.700 0.032 0.000 0.968 36 T CA -0.783 61.351 62.100 0.056 0.000 0.966 36 T CB -1.807 67.062 68.868 0.002 0.000 1.328 36 T HN -0.606 7.637 8.240 0.005 0.000 0.783 37 D N 2.502 122.973 120.400 0.118 0.000 2.193 37 D HA 0.060 4.719 4.640 0.032 0.000 0.244 37 D C 0.014 176.373 176.300 0.098 0.000 1.064 37 D CA -1.584 52.467 54.000 0.085 0.000 0.845 37 D CB 2.291 43.147 40.800 0.094 0.000 1.148 37 D HN -0.208 8.230 8.370 0.264 0.090 0.464 38 K N 3.455 123.886 120.400 0.051 0.000 2.057 38 K HA -0.131 4.195 4.320 0.011 0.000 0.206 38 K C 2.143 178.801 176.600 0.097 0.000 1.050 38 K CA 2.317 58.629 56.287 0.042 0.000 0.935 38 K CB -0.029 32.483 32.500 0.021 0.000 0.715 38 K HN 0.495 8.764 8.250 0.032 0.000 0.439 39 S N -0.885 114.892 115.700 0.128 0.000 2.522 39 S HA -0.122 4.457 4.470 0.181 0.000 0.227 39 S C 1.358 176.143 174.600 0.308 0.000 0.986 39 S CA 1.197 59.526 58.200 0.214 0.000 0.929 39 S CB -1.401 61.942 63.200 0.239 0.000 0.769 39 S HN 0.506 9.189 8.310 0.101 -0.313 0.529 40 C N 2.208 121.670 119.300 0.269 0.000 2.403 40 C HA -0.372 4.289 4.460 0.335 0.000 0.282 40 C C 1.019 176.166 174.990 0.261 0.000 1.297 40 C CA 4.318 63.527 59.018 0.319 0.000 1.785 40 C CB -0.706 27.284 27.740 0.416 0.000 1.963 40 C HN -0.354 7.966 8.230 0.220 0.042 0.507 41 Q N -0.453 119.469 119.800 0.204 0.000 2.170 41 Q HA -0.303 4.244 4.340 0.113 -0.139 0.203 41 Q C 0.746 176.758 176.000 0.019 0.000 0.976 41 Q CA 2.765 58.633 55.803 0.108 0.000 0.858 41 Q CB -0.028 28.756 28.738 0.077 0.000 0.907 41 Q HN -0.544 7.819 8.270 0.203 0.029 0.433 42 S N -3.057 112.642 115.700 -0.000 0.000 2.496 42 S HA -0.080 4.247 4.470 -0.238 0.000 0.224 42 S C 0.689 174.952 174.600 -0.561 0.000 0.996 42 S CA 2.122 60.155 58.200 -0.278 0.000 0.927 42 S CB 0.489 63.471 63.200 -0.364 0.000 0.774 42 S HN -0.041 8.210 8.310 0.111 0.126 0.524 43 F N -1.014 118.935 119.950 -0.001 0.000 2.728 43 F HA 0.162 4.672 4.527 -0.028 0.000 0.314 43 F C -1.559 174.213 175.800 -0.046 0.000 1.094 43 F CA 0.367 58.358 58.000 -0.016 0.000 1.217 43 F CB 2.506 41.511 39.000 0.008 0.000 1.056 43 F HN -0.894 7.378 8.300 0.227 0.165 0.577 44 I N -3.001 117.617 120.570 0.081 0.000 3.339 44 I HA 0.478 4.580 4.170 -0.114 0.000 0.318 44 I C -2.843 173.214 176.117 -0.099 0.000 1.300 44 I CA -1.641 59.623 61.300 -0.060 0.000 0.906 44 I CB 3.785 41.747 38.000 -0.063 0.000 1.317 44 I HN 0.158 8.340 8.210 0.096 0.085 0.492 45 S N 1.246 116.797 115.700 -0.248 0.000 2.474 45 S HA 0.356 4.796 4.470 -0.049 0.000 0.321 45 S C -2.020 172.475 174.600 -0.174 0.000 1.080 45 S CA -0.370 57.732 58.200 -0.164 0.000 1.106 45 S CB 0.944 64.034 63.200 -0.183 0.000 0.984 45 S HN -0.251 7.814 8.310 -0.408 0.000 0.464 46 W N 7.464 128.705 121.300 -0.097 0.000 2.363 46 W HA 0.181 4.850 4.660 0.015 0.000 0.314 46 W C -0.853 175.647 176.519 -0.031 0.000 0.994 46 W CA -1.251 56.088 57.345 -0.009 0.000 1.449 46 W CB 1.505 31.011 29.460 0.077 0.000 1.248 46 W HN 0.476 8.786 8.180 0.217 0.000 0.409 47 T N 4.976 119.815 114.554 0.474 0.000 2.930 47 T HA -0.014 4.431 4.350 0.158 0.000 0.306 47 T C 1.598 176.408 174.700 0.183 0.000 1.045 47 T CA 0.093 62.343 62.100 0.251 0.000 1.134 47 T CB 1.263 70.238 68.868 0.178 0.000 0.961 47 T HN 0.078 8.566 8.240 0.414 0.000 0.545 48 G N 8.009 116.841 108.800 0.054 0.000 3.943 48 G HA2 0.041 3.914 3.960 -0.146 0.000 0.275 48 G HA3 0.041 3.968 3.960 -0.055 0.000 0.275 48 G C -1.360 173.541 174.900 0.002 0.000 1.234 48 G CA -0.162 44.912 45.100 -0.043 0.000 1.522 48 G HN 0.488 8.812 8.290 0.057 0.000 0.636 49 D N 1.087 121.520 120.400 0.055 0.000 3.435 49 D HA 0.156 4.829 4.640 0.054 0.000 0.209 49 D C 0.890 177.257 176.300 0.113 0.000 1.157 49 D CA -0.687 53.359 54.000 0.077 0.000 1.322 49 D CB 1.240 42.097 40.800 0.095 0.000 0.924 49 D HN -0.677 7.668 8.370 0.092 0.080 0.180 50 G N 0.762 109.662 108.800 0.165 0.000 2.620 50 G HA2 -0.109 3.973 3.960 0.203 0.000 0.200 50 G HA3 -0.109 3.989 3.960 0.230 0.000 0.200 50 G C -0.095 175.037 174.900 0.386 0.000 1.710 50 G CA -0.065 45.176 45.100 0.235 0.000 0.919 50 G HN 0.072 8.458 8.290 0.159 0.000 0.455 51 W N 1.712 123.150 121.300 0.230 0.000 2.330 51 W HA 0.232 5.193 4.660 0.500 0.000 0.286 51 W C -2.670 174.062 176.519 0.355 0.000 1.019 51 W CA -0.119 57.439 57.345 0.354 0.000 1.485 51 W CB 0.309 29.931 29.460 0.270 0.000 1.457 51 W HN -0.025 8.408 8.180 0.421 0.000 0.359 52 E N 2.490 122.857 120.200 0.278 0.000 2.256 52 E HA 0.114 4.610 4.350 0.243 0.000 0.268 52 E C -2.821 173.778 176.600 -0.001 0.000 0.877 52 E CA -0.990 55.521 56.400 0.185 0.000 0.757 52 E CB 3.525 33.328 29.700 0.171 0.000 1.183 52 E HN -0.588 7.994 8.360 0.370 0.000 0.418 53 F N 5.999 125.802 119.950 -0.246 0.000 2.460 53 F HA 0.365 4.425 4.527 -0.778 0.000 0.341 53 F C -2.420 173.273 175.800 -0.180 0.000 1.130 53 F CA -1.226 56.481 58.000 -0.489 0.000 0.962 53 F CB 3.000 41.695 39.000 -0.507 0.000 1.171 53 F HN -0.227 8.175 8.300 0.170 0.000 0.436 54 K N 6.454 126.444 120.400 -0.685 0.000 2.221 54 K HA 0.306 4.517 4.320 -0.180 0.000 0.258 54 K C -1.686 174.539 176.600 -0.626 0.000 0.944 54 K CA -1.463 54.575 56.287 -0.416 0.000 0.823 54 K CB 2.776 35.139 32.500 -0.228 0.000 1.113 54 K HN -0.058 7.701 8.250 -0.818 0.000 0.431 55 L N 4.891 125.901 121.223 -0.354 0.000 2.282 55 L HA 0.077 4.125 4.340 -0.485 0.000 0.287 55 L C -0.342 176.352 176.870 -0.294 0.000 1.075 55 L CA -0.691 53.933 54.840 -0.359 0.000 0.839 55 L CB -1.104 40.781 42.059 -0.290 0.000 1.219 55 L HN -0.202 7.954 8.230 -0.124 0.000 0.434 56 S N 5.340 120.859 115.700 -0.301 0.000 2.327 56 S HA -0.066 4.214 4.470 -0.316 0.000 0.213 56 S C 0.278 174.701 174.600 -0.295 0.000 1.032 56 S CA 1.440 59.471 58.200 -0.283 0.000 0.960 56 S CB 0.964 64.034 63.200 -0.216 0.000 0.900 56 S HN 0.197 8.316 8.310 -0.318 0.000 0.469 57 D N 0.698 120.968 120.400 -0.217 0.000 2.429 57 D HA 0.542 5.043 4.640 -0.232 0.000 0.255 57 D C -2.219 174.015 176.300 -0.110 0.000 1.257 57 D CA -1.799 52.095 54.000 -0.177 0.000 0.890 57 D CB 1.442 42.169 40.800 -0.121 0.000 1.267 57 D HN -0.104 8.157 8.370 -0.181 0.000 0.521 58 P HA 0.224 4.638 4.420 -0.009 0.000 0.232 58 P C -0.790 176.495 177.300 -0.024 0.000 1.738 58 P CA -0.231 62.819 63.100 -0.084 0.000 0.948 58 P CB -0.956 30.641 31.700 -0.171 0.000 1.943 59 D N 1.857 122.265 120.400 0.013 0.000 2.123 59 D HA -0.198 4.453 4.640 0.019 0.000 0.200 59 D C 1.650 177.987 176.300 0.062 0.000 0.976 59 D CA 3.480 57.502 54.000 0.037 0.000 0.831 59 D CB -0.054 40.778 40.800 0.054 0.000 0.974 59 D HN 0.595 8.894 8.370 0.027 0.087 0.469 60 E N -1.579 118.660 120.200 0.065 0.000 2.190 60 E HA -0.071 4.297 4.350 0.031 0.000 0.191 60 E C 1.898 178.538 176.600 0.067 0.000 0.978 60 E CA 2.576 58.991 56.400 0.025 0.000 0.839 60 E CB 0.115 29.758 29.700 -0.095 0.000 0.787 60 E HN -0.001 8.413 8.360 0.090 0.000 0.473 61 V N 0.184 120.156 119.914 0.097 0.000 2.343 61 V HA -0.397 3.855 4.120 0.221 0.000 0.247 61 V C 1.594 177.849 176.094 0.268 0.000 1.051 61 V CA 4.226 66.642 62.300 0.194 0.000 1.036 61 V CB -0.547 31.382 31.823 0.177 0.000 0.654 61 V HN -0.244 7.993 8.190 0.078 0.000 0.451 62 A N -0.713 122.227 122.820 0.200 0.000 1.898 62 A HA -0.381 4.099 4.320 0.268 0.000 0.216 62 A C 1.621 179.338 177.584 0.222 0.000 1.181 62 A CA 3.480 55.657 52.037 0.233 0.000 0.620 62 A CB -0.582 18.540 19.000 0.204 0.000 0.819 62 A HN -0.101 8.023 8.150 0.136 0.108 0.442 63 R N -2.249 118.340 120.500 0.149 0.000 2.081 63 R HA -0.409 3.994 4.340 0.105 0.000 0.235 63 R C 2.780 179.145 176.300 0.109 0.000 1.131 63 R CA 3.552 59.718 56.100 0.109 0.000 0.960 63 R CB -0.087 30.254 30.300 0.068 0.000 0.856 63 R HN -0.661 7.684 8.270 0.125 0.000 0.436 64 R N -1.031 119.542 120.500 0.122 0.000 2.096 64 R HA -0.342 4.010 4.340 0.020 0.000 0.235 64 R C 2.156 178.500 176.300 0.072 0.000 1.127 64 R CA 3.311 59.461 56.100 0.084 0.000 0.968 64 R CB -0.444 29.933 30.300 0.128 0.000 0.861 64 R HN 0.067 8.417 8.270 0.134 0.000 0.440 65 W N 0.665 121.958 121.300 -0.011 0.000 2.338 65 W HA -0.301 4.247 4.660 -0.186 0.000 0.304 65 W C 1.350 177.819 176.519 -0.083 0.000 1.212 65 W CA 3.098 60.402 57.345 -0.068 0.000 1.264 65 W CB 0.287 29.761 29.460 0.025 0.000 1.142 65 W HN 0.210 8.436 8.180 0.401 0.195 0.512 66 G N -4.893 104.038 108.800 0.218 0.000 2.623 66 G HA2 -0.316 3.716 3.960 0.120 0.000 0.214 66 G HA3 -0.316 3.720 3.960 0.128 0.000 0.214 66 G C 0.601 175.509 174.900 0.013 0.000 1.138 66 G CA 0.639 45.807 45.100 0.114 0.000 0.794 66 G HN -0.022 8.337 8.290 0.260 0.087 0.535 67 K N 3.113 123.506 120.400 -0.011 0.000 2.057 67 K HA -0.260 4.046 4.320 -0.023 0.000 0.206 67 K C 2.447 178.990 176.600 -0.096 0.000 1.050 67 K CA 2.623 58.883 56.287 -0.045 0.000 0.935 67 K CB -0.062 32.409 32.500 -0.048 0.000 0.715 67 K HN 0.118 8.211 8.250 0.016 0.167 0.439 68 R N -1.632 118.763 120.500 -0.175 0.000 2.193 68 R HA -0.209 4.023 4.340 -0.179 0.000 0.229 68 R C 1.402 177.608 176.300 -0.157 0.000 1.110 68 R CA 2.631 58.600 56.100 -0.218 0.000 0.988 68 R CB -0.173 29.893 30.300 -0.391 0.000 0.871 68 R HN -0.602 7.543 8.270 -0.208 0.000 0.458 69 K N -3.271 117.056 120.400 -0.122 0.000 2.417 69 K HA 0.024 4.297 4.320 -0.078 0.000 0.196 69 K C -1.525 175.052 176.600 -0.038 0.000 1.023 69 K CA -1.400 54.845 56.287 -0.070 0.000 1.122 69 K CB -0.567 31.912 32.500 -0.035 0.000 0.850 69 K HN -0.249 7.764 8.250 -0.118 0.167 0.521 70 N N -2.258 116.418 118.700 -0.040 0.000 2.708 70 N HA -0.416 4.310 4.740 -0.025 0.000 0.255 70 N C -1.178 174.328 175.510 -0.008 0.000 1.046 70 N CA 1.420 54.456 53.050 -0.023 0.000 0.715 70 N CB -2.130 36.344 38.487 -0.021 0.000 0.895 70 N HN -0.049 8.086 8.380 -0.058 0.210 0.545 71 K N -1.727 118.673 120.400 0.000 0.000 2.426 71 K HA 0.572 4.898 4.320 0.011 0.000 0.251 71 K C -1.685 174.925 176.600 0.017 0.000 0.941 71 K CA -3.210 53.085 56.287 0.013 0.000 0.808 71 K CB 1.090 33.606 32.500 0.026 0.000 1.265 71 K HN -0.842 7.406 8.250 -0.003 0.000 0.432 72 P HA -0.173 4.256 4.420 0.015 0.000 0.210 72 P C -0.446 176.871 177.300 0.029 0.000 1.191 72 P CA 1.511 64.623 63.100 0.019 0.000 0.917 72 P CB 0.665 32.376 31.700 0.018 0.000 0.778 73 K N -1.087 119.333 120.400 0.035 0.000 2.443 73 K HA 0.110 4.461 4.320 0.050 0.000 0.252 73 K C -1.353 175.280 176.600 0.056 0.000 0.933 73 K CA -0.549 55.765 56.287 0.046 0.000 0.792 73 K CB 1.205 33.730 32.500 0.041 0.000 1.185 73 K HN -0.382 7.887 8.250 0.031 0.000 0.425 74 M N 3.968 123.613 119.600 0.075 0.000 2.243 74 M HA 0.089 4.611 4.480 0.069 0.000 0.324 74 M C -0.585 175.770 176.300 0.090 0.000 1.031 74 M CA -1.133 54.218 55.300 0.084 0.000 0.949 74 M CB 2.218 34.888 32.600 0.117 0.000 1.615 74 M HN 0.156 8.496 8.290 0.082 0.000 0.430 75 N N 6.220 124.965 118.700 0.075 0.000 2.492 75 N HA -0.108 4.694 4.740 0.103 0.000 0.260 75 N C 0.741 176.308 175.510 0.095 0.000 1.215 75 N CA -0.035 53.067 53.050 0.087 0.000 0.923 75 N CB 0.604 39.130 38.487 0.064 0.000 1.092 75 N HN 0.157 8.574 8.380 0.062 0.000 0.448 76 Y N 2.882 123.185 120.300 0.005 0.000 2.421 76 Y HA -0.363 4.146 4.550 -0.069 0.000 0.292 76 Y C 0.666 176.556 175.900 -0.017 0.000 1.136 76 Y CA 2.854 60.939 58.100 -0.025 0.000 1.255 76 Y CB 0.158 38.618 38.460 0.000 0.000 0.991 76 Y HN 0.556 8.983 8.280 0.244 0.000 0.552 77 E N -2.080 118.131 120.200 0.018 0.000 2.209 77 E HA -0.409 3.916 4.350 -0.042 0.000 0.196 77 E C 2.296 178.825 176.600 -0.117 0.000 0.993 77 E CA 2.943 59.318 56.400 -0.041 0.000 0.819 77 E CB -1.305 28.409 29.700 0.022 0.000 0.745 77 E HN 0.419 8.810 8.360 0.107 0.034 0.477 78 K N -0.111 120.225 120.400 -0.107 0.000 2.103 78 K HA -0.258 4.040 4.320 -0.037 0.000 0.207 78 K C 2.123 178.621 176.600 -0.170 0.000 1.048 78 K CA 2.839 59.076 56.287 -0.083 0.000 0.930 78 K CB -0.234 32.253 32.500 -0.022 0.000 0.716 78 K HN -0.452 7.715 8.250 -0.068 0.042 0.444 79 L N -1.286 119.690 121.223 -0.411 0.000 2.027 79 L HA -0.251 3.844 4.340 -0.410 0.000 0.206 79 L C 2.495 179.172 176.870 -0.321 0.000 1.074 79 L CA 3.139 57.652 54.840 -0.546 0.000 0.745 79 L CB -0.927 40.476 42.059 -1.092 0.000 0.898 79 L HN -0.111 7.696 8.230 -0.501 0.122 0.433 80 S N -0.180 115.323 115.700 -0.328 0.000 2.368 80 S HA -0.373 4.032 4.470 -0.108 0.000 0.225 80 S C 2.432 177.002 174.600 -0.051 0.000 1.030 80 S CA 3.778 61.896 58.200 -0.135 0.000 0.999 80 S CB -0.152 62.996 63.200 -0.087 0.000 0.844 80 S HN -0.490 7.472 8.310 -0.476 0.063 0.459 81 R N 1.393 121.866 120.500 -0.045 0.000 2.075 81 R HA -0.210 4.147 4.340 0.029 0.000 0.232 81 R C 2.724 179.063 176.300 0.065 0.000 1.126 81 R CA 2.999 59.106 56.100 0.012 0.000 0.963 81 R CB 0.059 30.357 30.300 -0.004 0.000 0.858 81 R HN 0.484 8.588 8.270 -0.085 0.115 0.435 82 G N -1.190 107.647 108.800 0.062 0.000 2.437 82 G HA2 -0.083 3.983 3.960 0.176 0.000 0.212 82 G HA3 -0.083 3.976 3.960 0.165 0.000 0.212 82 G C 0.610 175.654 174.900 0.239 0.000 1.174 82 G CA 0.955 46.152 45.100 0.163 0.000 0.811 82 G HN 0.404 8.571 8.290 0.002 0.124 0.537 83 L N 1.004 122.301 121.223 0.123 0.000 2.017 83 L HA -0.187 4.267 4.340 0.191 0.000 0.208 83 L C 2.349 179.281 176.870 0.103 0.000 1.073 83 L CA 2.312 57.219 54.840 0.112 0.000 0.745 83 L CB -0.823 41.226 42.059 -0.016 0.000 0.894 83 L HN 0.157 8.276 8.230 0.019 0.123 0.432 84 R N -0.933 119.605 120.500 0.062 0.000 2.096 84 R HA -0.402 3.929 4.340 -0.015 0.000 0.240 84 R C 2.062 178.470 176.300 0.180 0.000 1.139 84 R CA 3.212 59.358 56.100 0.077 0.000 0.952 84 R CB -0.671 29.685 30.300 0.094 0.000 0.854 84 R HN -0.465 7.828 8.270 0.038 0.000 0.436 85 Y N -1.324 119.044 120.300 0.113 0.000 2.651 85 Y HA -0.327 4.303 4.550 0.132 0.000 0.296 85 Y C -0.243 175.734 175.900 0.129 0.000 1.150 85 Y CA 1.389 59.563 58.100 0.124 0.000 1.348 85 Y CB -0.312 38.205 38.460 0.096 0.000 0.983 85 Y HN -0.783 7.690 8.280 0.322 0.000 0.555 86 Y N -2.471 117.836 120.300 0.012 0.000 2.632 86 Y HA -0.278 4.428 4.550 0.062 -0.119 0.301 86 Y C 0.475 176.277 175.900 -0.162 0.000 1.172 86 Y CA 0.742 58.823 58.100 -0.032 0.000 1.328 86 Y CB -0.104 38.367 38.460 0.019 0.000 1.016 86 Y HN -0.281 7.901 8.280 0.262 0.256 0.529 87 Y N 1.574 121.792 120.300 -0.136 0.000 3.096 87 Y HA -0.138 4.352 4.550 -0.100 0.000 0.377 87 Y C 0.013 175.740 175.900 -0.288 0.000 1.107 87 Y CA 0.728 58.715 58.100 -0.188 0.000 2.045 87 Y CB -2.493 35.839 38.460 -0.214 0.000 2.203 87 Y HN -0.399 7.753 8.280 -0.054 0.095 0.408 88 D N 0.576 120.829 120.400 -0.246 0.000 2.149 88 D HA -0.108 4.384 4.640 -0.246 0.000 0.206 88 D C 0.795 177.017 176.300 -0.130 0.000 0.967 88 D CA 2.487 56.340 54.000 -0.246 0.000 0.848 88 D CB 0.675 41.270 40.800 -0.341 0.000 0.998 88 D HN 0.762 8.830 8.370 -0.365 0.083 0.474 89 K N -1.791 118.551 120.400 -0.098 0.000 3.248 89 K HA 0.255 4.552 4.320 -0.039 0.000 0.255 89 K C -0.713 175.900 176.600 0.021 0.000 1.395 89 K CA -0.054 56.208 56.287 -0.041 0.000 1.139 89 K CB 2.248 34.718 32.500 -0.051 0.000 2.091 89 K HN -0.091 8.079 8.250 -0.132 0.000 0.408 90 N N 0.677 119.394 118.700 0.029 0.000 2.932 90 N HA 0.035 4.967 4.740 0.321 0.000 0.242 90 N C -1.785 173.751 175.510 0.043 0.000 1.351 90 N CA 0.311 53.446 53.050 0.141 0.000 0.785 90 N CB 1.111 39.650 38.487 0.087 0.000 1.501 90 N HN -0.174 8.187 8.380 -0.032 0.000 0.584 91 I N 3.148 123.787 120.570 0.115 0.000 2.966 91 I HA 0.213 4.281 4.170 -0.171 0.000 0.295 91 I C -2.252 173.933 176.117 0.113 0.000 0.731 91 I CA -0.212 61.067 61.300 -0.035 0.000 2.803 91 I CB 2.394 40.294 38.000 -0.167 0.000 1.575 91 I HN 0.313 8.689 8.210 0.276 0.000 0.508 92 I N 0.548 121.238 120.570 0.200 0.000 2.325 92 I HA 0.033 4.208 4.170 0.009 0.000 0.291 92 I C -1.736 174.397 176.117 0.027 0.000 1.019 92 I CA -1.057 60.280 61.300 0.060 0.000 1.302 92 I CB 0.311 38.322 38.000 0.017 0.000 1.401 92 I HN -0.171 8.180 8.210 0.235 0.000 0.485 93 H N 8.461 127.424 119.070 -0.178 0.000 2.533 93 H HA 0.241 4.766 4.556 -0.051 0.000 0.343 93 H C -1.202 174.054 175.328 -0.119 0.000 1.160 93 H CA -1.515 54.520 56.048 -0.021 0.000 1.218 93 H CB 2.958 32.813 29.762 0.154 0.000 1.566 93 H HN -0.135 8.127 8.280 -0.030 0.000 0.522 94 K N 1.985 122.452 120.400 0.111 0.000 2.174 94 K HA 0.103 4.236 4.320 -0.312 0.000 0.275 94 K C -0.185 176.395 176.600 -0.033 0.000 1.015 94 K CA -0.499 55.721 56.287 -0.111 0.000 0.933 94 K CB 1.232 33.666 32.500 -0.111 0.000 1.025 94 K HN 0.796 9.299 8.250 0.421 0.000 0.463 95 T N 6.751 121.256 114.554 -0.082 0.000 2.817 95 T HA 0.009 4.371 4.350 0.020 0.000 0.293 95 T C -0.203 174.481 174.700 -0.028 0.000 0.964 95 T CA 0.390 62.481 62.100 -0.016 0.000 1.085 95 T CB 0.824 69.697 68.868 0.007 0.000 0.921 95 T HN -0.194 7.946 8.240 -0.166 0.000 0.502 96 A N 6.713 129.527 122.820 -0.010 0.000 2.265 96 A HA 0.006 4.306 4.320 -0.033 0.000 0.213 96 A C 0.004 177.581 177.584 -0.011 0.000 1.255 96 A CA 0.556 52.582 52.037 -0.019 0.000 0.862 96 A CB -0.064 18.927 19.000 -0.014 0.000 0.852 96 A HN 0.270 8.423 8.150 0.006 0.000 0.484 97 G N 0.145 108.943 108.800 -0.003 0.000 2.629 97 G HA2 -0.085 3.881 3.960 0.011 0.000 0.213 97 G HA3 -0.085 3.887 3.960 0.021 0.000 0.213 97 G C -0.418 174.484 174.900 0.003 0.000 1.425 97 G CA 0.549 45.655 45.100 0.009 0.000 0.929 97 G HN 0.076 8.228 8.290 -0.003 0.136 0.527 98 K N -0.960 119.447 120.400 0.012 0.000 2.416 98 K HA 0.130 4.449 4.320 -0.002 0.000 0.244 98 K C 1.816 178.377 176.600 -0.065 0.000 1.044 98 K CA -0.624 55.667 56.287 0.007 0.000 0.972 98 K CB 1.044 33.595 32.500 0.086 0.000 1.286 98 K HN -0.335 7.930 8.250 0.025 0.000 0.500 99 R N -1.417 118.968 120.500 -0.190 0.000 2.276 99 R HA -0.091 4.113 4.340 -0.227 0.000 0.196 99 R C 0.013 176.060 176.300 -0.421 0.000 0.961 99 R CA 1.699 57.573 56.100 -0.377 0.000 1.024 99 R CB 0.432 30.379 30.300 -0.588 0.000 0.940 99 R HN 0.472 8.642 8.270 -0.166 0.000 0.480 100 Y N -5.847 114.508 120.300 0.093 0.000 2.507 100 Y HA 0.133 4.846 4.550 0.271 0.000 0.254 100 Y C -0.892 175.133 175.900 0.208 0.000 1.171 100 Y CA -1.979 56.211 58.100 0.149 0.000 1.238 100 Y CB -0.325 38.138 38.460 0.006 0.000 1.148 100 Y HN -0.341 7.880 8.280 -0.022 0.046 0.525 101 V N -1.283 118.769 119.914 0.230 0.000 2.406 101 V HA 0.133 4.366 4.120 0.188 0.000 0.272 101 V C -1.208 174.991 176.094 0.176 0.000 1.043 101 V CA -1.246 61.164 62.300 0.183 0.000 0.915 101 V CB -0.381 31.490 31.823 0.079 0.000 0.988 101 V HN -0.887 7.313 8.190 0.112 0.058 0.466 102 Y N 7.557 127.872 120.300 0.024 0.000 2.446 102 Y HA 0.272 4.782 4.550 -0.067 0.000 0.338 102 Y C -1.454 174.409 175.900 -0.062 0.000 1.055 102 Y CA -0.713 57.373 58.100 -0.024 0.000 1.101 102 Y CB 4.045 42.545 38.460 0.067 0.000 1.221 102 Y HN -0.218 8.286 8.280 0.373 0.000 0.460 103 R N -1.039 119.351 120.500 -0.182 0.000 2.710 103 R HA 0.327 4.786 4.340 0.198 0.000 0.270 103 R C -2.472 173.583 176.300 -0.408 0.000 1.021 103 R CA -1.141 54.917 56.100 -0.070 0.000 0.889 103 R CB 4.557 34.916 30.300 0.099 0.000 1.243 103 R HN -0.232 7.835 8.270 -0.338 0.000 0.464 104 F N -0.078 120.050 119.950 0.297 0.000 2.579 104 F HA 0.523 5.080 4.527 0.050 0.000 0.324 104 F C -1.056 174.684 175.800 -0.100 0.000 1.058 104 F CA -1.439 56.632 58.000 0.117 0.000 0.944 104 F CB 2.898 42.041 39.000 0.239 0.000 1.245 104 F HN 0.122 8.870 8.300 0.746 0.000 0.477 105 V N 0.000 119.849 119.914 -0.109 0.000 2.409 105 V HA 0.000 4.001 4.120 -0.198 0.000 0.244 105 V CA 0.000 62.149 62.300 -0.251 0.000 1.235 105 V CB 0.000 31.534 31.823 -0.483 0.000 1.184 105 V HN 0.000 8.136 8.190 -0.090 0.000 0.556