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 2f3v_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATSTKKLHKE PATLIKAIDG DTVKLMYKGQ PMTFRLLLVD TPETKHPKKG DATA SEQUENCE VEKYGPEASA FTKKMWENAK KIEVEFDKGQ RTDKYGRGLA YIYADGKMVN DATA SEQUENCE EALVRQGLAK 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 A HA 0.000 4.315 4.320 -0.009 0.000 0.244 1 A C 0.000 177.579 177.584 -0.009 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 2 T N 3.983 118.531 114.554 -0.010 0.000 2.723 2 T HA 0.067 4.412 4.350 -0.009 0.000 0.297 2 T C -0.316 174.375 174.700 -0.014 0.000 0.925 2 T CA 0.013 62.106 62.100 -0.011 0.000 1.030 2 T CB 0.563 69.425 68.868 -0.011 0.000 0.905 2 T HN 0.031 8.265 8.240 -0.011 0.000 0.502 3 S N 6.998 122.691 115.700 -0.013 0.000 2.430 3 S HA 0.030 4.490 4.470 -0.017 0.000 0.282 3 S C -0.270 174.319 174.600 -0.017 0.000 1.186 3 S CA -0.150 58.041 58.200 -0.015 0.000 1.060 3 S CB 0.704 63.897 63.200 -0.012 0.000 0.966 3 S HN 0.233 8.537 8.310 -0.010 0.000 0.501 4 T N 6.881 121.420 114.554 -0.025 0.000 2.761 4 T HA 0.033 4.367 4.350 -0.027 0.000 0.296 4 T C 0.082 174.764 174.700 -0.029 0.000 0.934 4 T CA -0.232 61.849 62.100 -0.033 0.000 1.091 4 T CB 0.432 69.268 68.868 -0.053 0.000 0.896 4 T HN 0.178 8.402 8.240 -0.027 0.000 0.515 5 K N 6.867 127.256 120.400 -0.020 0.000 2.336 5 K HA -0.144 4.173 4.320 -0.005 0.000 0.290 5 K C -0.462 176.133 176.600 -0.010 0.000 1.067 5 K CA 0.502 56.784 56.287 -0.008 0.000 0.962 5 K CB 0.234 32.735 32.500 0.001 0.000 1.008 5 K HN 0.413 8.652 8.250 -0.017 0.000 0.467 6 K N 5.084 125.483 120.400 -0.002 0.000 2.265 6 K HA 0.187 4.500 4.320 -0.011 0.000 0.267 6 K C -0.657 175.981 176.600 0.064 0.000 0.994 6 K CA -1.299 54.993 56.287 0.009 0.000 0.860 6 K CB 1.000 33.496 32.500 -0.007 0.000 1.099 6 K HN 0.160 8.412 8.250 0.003 0.000 0.448 7 L N 1.786 123.056 121.223 0.077 0.000 2.281 7 L HA 0.253 4.647 4.340 0.089 0.000 0.285 7 L C -0.201 176.735 176.870 0.109 0.000 1.074 7 L CA -0.050 54.842 54.840 0.088 0.000 0.817 7 L CB 0.770 42.863 42.059 0.056 0.000 1.168 7 L HN 0.262 8.540 8.230 0.080 0.000 0.434 8 H N 5.307 124.389 119.070 0.019 0.000 3.118 8 H HA -0.032 4.534 4.556 0.017 0.000 0.266 8 H C -0.599 174.734 175.328 0.010 0.000 1.465 8 H CA 0.226 56.282 56.048 0.013 0.000 1.460 8 H CB -0.044 29.720 29.762 0.004 0.000 1.661 8 H HN 0.365 8.776 8.280 0.217 0.000 0.516 9 K N 5.763 126.132 120.400 -0.052 0.000 2.098 9 K HA 0.106 4.457 4.320 0.051 0.000 0.257 9 K C -0.295 176.264 176.600 -0.068 0.000 0.999 9 K CA -0.343 55.931 56.287 -0.023 0.000 0.924 9 K CB 1.345 33.814 32.500 -0.051 0.000 1.028 9 K HN -0.415 7.766 8.250 -0.114 0.000 0.466 10 E N 0.573 120.759 120.200 -0.024 0.000 2.239 10 E HA 0.420 4.732 4.350 -0.064 0.000 0.261 10 E C -1.905 174.670 176.600 -0.041 0.000 1.016 10 E CA -2.910 53.462 56.400 -0.047 0.000 0.882 10 E CB 1.187 30.856 29.700 -0.052 0.000 1.190 10 E HN 0.085 8.461 8.360 0.025 0.000 0.415 11 P HA 0.174 4.565 4.420 -0.048 0.000 0.276 11 P C -1.595 175.739 177.300 0.058 0.000 1.252 11 P CA -0.827 62.258 63.100 -0.024 0.000 0.802 11 P CB 1.092 32.755 31.700 -0.061 0.000 1.035 12 A N -1.021 121.879 122.820 0.133 0.000 2.616 12 A HA 0.390 4.809 4.320 0.166 0.000 0.253 12 A C -0.883 176.922 177.584 0.369 0.000 1.239 12 A CA -1.365 50.802 52.037 0.216 0.000 0.914 12 A CB 1.707 20.852 19.000 0.241 0.000 1.454 12 A HN -0.199 8.021 8.150 0.116 0.000 0.460 13 T N -3.165 111.579 114.554 0.317 0.000 2.804 13 T HA 0.058 4.774 4.350 0.610 0.000 0.272 13 T C -1.667 173.052 174.700 0.033 0.000 0.986 13 T CA -1.312 60.948 62.100 0.267 0.000 0.999 13 T CB 2.215 71.120 68.868 0.062 0.000 1.307 13 T HN -0.223 8.233 8.240 0.224 -0.081 0.586 14 L N 0.372 121.318 121.223 -0.462 0.000 2.255 14 L HA 0.216 4.359 4.340 -0.328 0.000 0.289 14 L C -1.051 175.665 176.870 -0.256 0.000 1.046 14 L CA 0.077 54.605 54.840 -0.521 0.000 0.816 14 L CB 1.118 42.586 42.059 -0.985 0.000 1.197 14 L HN 0.152 8.017 8.230 -0.609 0.000 0.427 15 I N 4.368 124.860 120.570 -0.131 0.000 4.228 15 I HA 0.240 4.348 4.170 -0.104 0.000 0.298 15 I C -0.576 175.497 176.117 -0.073 0.000 1.206 15 I CA -0.236 61.011 61.300 -0.089 0.000 1.322 15 I CB 1.307 39.277 38.000 -0.051 0.000 1.411 15 I HN 0.566 8.724 8.210 -0.087 0.000 0.454 16 K N 0.016 120.386 120.400 -0.051 0.000 2.498 16 K HA 0.118 4.410 4.320 -0.048 0.000 0.254 16 K C -2.176 174.416 176.600 -0.012 0.000 0.933 16 K CA -0.511 55.753 56.287 -0.038 0.000 0.806 16 K CB 2.784 35.260 32.500 -0.040 0.000 1.301 16 K HN -0.459 7.770 8.250 -0.035 0.000 0.432 17 A N 3.278 126.090 122.820 -0.013 0.000 2.332 17 A HA 0.355 4.698 4.320 0.039 0.000 0.300 17 A C -1.304 176.279 177.584 -0.001 0.000 1.153 17 A CA -0.693 51.350 52.037 0.010 0.000 0.764 17 A CB 1.016 20.020 19.000 0.007 0.000 1.174 17 A HN 0.239 8.373 8.150 -0.027 0.000 0.467 18 I N 1.321 121.899 120.570 0.013 0.000 2.918 18 I HA 0.080 4.243 4.170 -0.012 0.000 0.301 18 I C -1.374 174.755 176.117 0.020 0.000 1.312 18 I CA -1.194 60.108 61.300 0.003 0.000 1.007 18 I CB 4.190 42.186 38.000 -0.007 0.000 1.281 18 I HN -0.120 8.112 8.210 0.036 0.000 0.440 19 D N 5.446 125.853 120.400 0.010 0.000 2.540 19 D HA -0.075 4.576 4.640 0.018 0.000 0.237 19 D C -0.025 176.307 176.300 0.054 0.000 1.181 19 D CA 0.836 54.849 54.000 0.022 0.000 1.119 19 D CB -1.440 39.366 40.800 0.010 0.000 1.119 19 D HN 0.373 8.742 8.370 -0.002 0.000 0.498 20 G N 3.428 112.271 108.800 0.071 0.000 2.325 20 G HA2 -0.332 3.694 3.960 0.110 0.000 0.274 20 G HA3 -0.332 3.683 3.960 0.091 0.000 0.274 20 G C -0.650 174.324 174.900 0.124 0.000 0.921 20 G CA 0.667 45.825 45.100 0.097 0.000 1.340 20 G HN 0.255 8.554 8.290 0.070 0.033 0.447 21 D N 0.867 121.332 120.400 0.108 0.000 2.119 21 D HA 0.141 4.932 4.640 0.252 0.000 0.311 21 D C -1.290 175.038 176.300 0.048 0.000 1.155 21 D CA 0.727 54.794 54.000 0.112 0.000 1.036 21 D CB 3.052 43.861 40.800 0.016 0.000 1.855 21 D HN 0.025 8.446 8.370 0.085 0.000 0.523 22 T N -1.921 112.641 114.554 0.012 0.000 4.111 22 T HA 0.087 4.436 4.350 -0.001 0.000 0.346 22 T C -2.482 172.207 174.700 -0.018 0.000 0.893 22 T CA -0.573 61.515 62.100 -0.020 0.000 1.011 22 T CB 0.758 69.579 68.868 -0.077 0.000 1.094 22 T HN -0.450 7.801 8.240 0.019 0.000 0.467 23 V N 7.912 127.825 119.914 -0.002 0.000 2.409 23 V HA 0.152 4.270 4.120 -0.002 0.000 0.290 23 V C -1.378 174.695 176.094 -0.036 0.000 1.017 23 V CA -1.560 60.747 62.300 0.012 0.000 0.841 23 V CB 1.985 33.861 31.823 0.087 0.000 1.003 23 V HN 0.185 8.380 8.190 0.009 0.000 0.426 24 K N 7.954 128.316 120.400 -0.063 0.000 2.297 24 K HA 0.036 4.404 4.320 -0.220 -0.181 0.286 24 K C -1.280 175.317 176.600 -0.006 0.000 1.053 24 K CA 0.061 56.287 56.287 -0.103 0.000 0.940 24 K CB 0.581 33.023 32.500 -0.095 0.000 1.019 24 K HN 0.392 8.612 8.250 -0.050 0.000 0.475 25 L N 3.740 124.986 121.223 0.039 0.000 2.329 25 L HA 0.292 4.721 4.340 0.149 0.000 0.279 25 L C -0.152 176.825 176.870 0.179 0.000 1.014 25 L CA -1.190 53.753 54.840 0.172 0.000 0.814 25 L CB 3.184 45.435 42.059 0.321 0.000 1.257 25 L HN 0.755 8.870 8.230 -0.065 0.076 0.424 26 M N 3.909 123.603 119.600 0.156 0.000 2.538 26 M HA -0.131 4.530 4.480 0.116 -0.112 0.327 26 M C -1.569 174.843 176.300 0.187 0.000 1.545 26 M CA 0.471 55.852 55.300 0.135 0.000 1.380 26 M CB -1.480 31.170 32.600 0.082 0.000 1.657 26 M HN 0.555 8.933 8.290 0.147 0.000 0.459 27 Y N 6.224 126.579 120.300 0.092 0.000 2.328 27 Y HA 0.124 4.720 4.550 0.077 0.000 0.333 27 Y C -0.423 175.515 175.900 0.063 0.000 0.958 27 Y CA -0.986 57.168 58.100 0.091 0.000 1.167 27 Y CB 2.427 40.974 38.460 0.144 0.000 1.151 27 Y HN 0.931 9.278 8.280 0.285 0.104 0.470 28 K N 7.568 127.817 120.400 -0.252 0.000 3.160 28 K HA -0.428 3.773 4.320 -0.198 0.000 0.280 28 K C -0.575 176.022 176.600 -0.005 0.000 1.154 28 K CA 0.640 56.846 56.287 -0.135 0.000 0.822 28 K CB -0.906 31.582 32.500 -0.019 0.000 1.239 28 K HN 0.995 8.996 8.250 -0.415 0.000 0.489 29 G N -6.196 102.609 108.800 0.009 0.000 2.217 29 G HA2 -0.345 3.624 3.960 0.015 0.000 0.246 29 G HA3 -0.345 3.624 3.960 0.016 0.000 0.246 29 G C -1.127 173.801 174.900 0.046 0.000 0.990 29 G CA -0.219 44.895 45.100 0.023 0.000 0.627 29 G HN 0.003 8.257 8.290 -0.003 0.034 0.522 30 Q N 0.723 120.573 119.800 0.083 0.000 2.312 30 Q HA 0.470 4.839 4.340 0.048 0.000 0.263 30 Q C -2.454 173.603 176.000 0.095 0.000 0.995 30 Q CA -3.130 52.721 55.803 0.079 0.000 0.853 30 Q CB 1.920 30.710 28.738 0.085 0.000 1.300 30 Q HN -0.483 7.665 8.270 0.113 0.189 0.448 31 P HA 0.240 4.808 4.420 0.048 -0.119 0.280 31 P C -1.310 175.958 177.300 -0.053 0.000 1.244 31 P CA -0.650 62.458 63.100 0.012 0.000 0.784 31 P CB 1.029 32.717 31.700 -0.020 0.000 0.913 32 M N 2.934 122.450 119.600 -0.141 0.000 2.267 32 M HA 0.251 4.516 4.480 -0.359 0.000 0.289 32 M C -0.731 175.000 176.300 -0.947 0.000 1.043 32 M CA -0.608 54.406 55.300 -0.478 0.000 0.928 32 M CB 4.572 36.943 32.600 -0.382 0.000 1.613 32 M HN 0.511 8.737 8.290 -0.065 0.026 0.450 33 T N 7.498 121.576 114.554 -0.793 0.000 2.814 33 T HA 0.068 4.379 4.350 -0.417 -0.211 0.297 33 T C -0.993 173.226 174.700 -0.802 0.000 0.956 33 T CA 1.712 63.454 62.100 -0.597 0.000 1.123 33 T CB 0.132 68.833 68.868 -0.278 0.000 0.902 33 T HN 0.543 8.444 8.240 -0.564 0.000 0.528 34 F N 4.773 124.739 119.950 0.027 0.000 2.574 34 F HA 0.471 5.176 4.527 0.033 -0.159 0.313 34 F C -0.719 175.125 175.800 0.073 0.000 1.130 34 F CA -1.532 56.488 58.000 0.034 0.000 0.936 34 F CB 4.033 43.032 39.000 -0.002 0.000 1.219 34 F HN 0.078 8.216 8.300 -0.108 0.097 0.445 35 R N 2.573 123.238 120.500 0.274 0.000 2.625 35 R HA 0.228 4.723 4.340 0.226 -0.020 0.286 35 R C -1.821 174.609 176.300 0.216 0.000 1.406 35 R CA -0.606 55.625 56.100 0.220 0.000 1.052 35 R CB 1.247 31.650 30.300 0.171 0.000 1.203 35 R HN 0.047 8.487 8.270 0.283 0.000 0.502 36 L N 4.335 125.719 121.223 0.269 0.000 2.514 36 L HA 0.230 4.631 4.340 0.102 0.000 0.257 36 L C -1.981 174.899 176.870 0.017 0.000 1.101 36 L CA 0.483 55.438 54.840 0.192 0.000 0.911 36 L CB 2.059 44.328 42.059 0.350 0.000 1.162 36 L HN 0.382 8.747 8.230 0.323 0.058 0.477 37 L N -0.052 121.160 121.223 -0.018 0.000 2.568 37 L HA 0.342 4.558 4.340 -0.206 0.000 0.262 37 L C -1.606 175.224 176.870 -0.067 0.000 0.980 37 L CA -0.383 54.414 54.840 -0.072 0.000 0.882 37 L CB 1.553 43.632 42.059 0.034 0.000 1.198 37 L HN -0.474 7.769 8.230 0.022 0.000 0.425 38 L N 2.610 123.766 121.223 -0.111 0.000 2.541 38 L HA 0.362 4.676 4.340 -0.043 0.000 0.266 38 L C -1.015 175.813 176.870 -0.071 0.000 0.966 38 L CA 0.177 54.976 54.840 -0.069 0.000 0.871 38 L CB 1.305 43.330 42.059 -0.056 0.000 1.232 38 L HN -0.006 8.115 8.230 -0.181 0.000 0.408 39 V N 2.774 122.659 119.914 -0.049 0.000 2.668 39 V HA 0.213 4.309 4.120 -0.041 0.000 0.304 39 V C -1.738 174.342 176.094 -0.022 0.000 1.071 39 V CA -0.424 61.852 62.300 -0.040 0.000 0.894 39 V CB 2.797 34.592 31.823 -0.047 0.000 1.008 39 V HN -0.021 8.146 8.190 -0.038 0.000 0.425 40 D N 5.716 126.106 120.400 -0.017 0.000 2.402 40 D HA 0.261 4.899 4.640 -0.003 0.000 0.252 40 D C -1.373 174.923 176.300 -0.006 0.000 1.294 40 D CA -0.207 53.789 54.000 -0.007 0.000 0.948 40 D CB 1.813 42.610 40.800 -0.005 0.000 1.202 40 D HN 0.109 8.467 8.370 -0.020 0.000 0.561 41 T N 4.406 118.957 114.554 -0.004 0.000 3.566 41 T HA 0.250 4.598 4.350 -0.003 0.000 0.330 41 T C -2.452 172.249 174.700 0.002 0.000 0.877 41 T CA -1.756 60.342 62.100 -0.003 0.000 1.030 41 T CB 1.783 70.646 68.868 -0.009 0.000 1.033 41 T HN -0.207 8.032 8.240 -0.002 0.000 0.463 42 P HA 0.179 4.607 4.420 0.014 0.000 0.274 42 P C -0.712 176.595 177.300 0.013 0.000 1.246 42 P CA -0.541 62.568 63.100 0.015 0.000 0.795 42 P CB 0.601 32.315 31.700 0.023 0.000 1.006 43 E N -0.787 119.421 120.200 0.014 0.000 2.347 43 E HA -0.204 4.151 4.350 0.009 0.000 0.196 43 E C -0.157 176.454 176.600 0.019 0.000 1.008 43 E CA 0.814 57.221 56.400 0.012 0.000 0.852 43 E CB -0.007 29.699 29.700 0.009 0.000 0.783 43 E HN 0.330 8.698 8.360 0.014 0.000 0.505 44 T N -1.753 112.818 114.554 0.027 0.000 2.903 44 T HA -0.045 4.325 4.350 0.032 0.000 0.314 44 T C 0.235 174.967 174.700 0.052 0.000 1.078 44 T CA 0.002 62.125 62.100 0.038 0.000 1.114 44 T CB 1.180 70.074 68.868 0.044 0.000 0.987 44 T HN -0.597 7.610 8.240 0.026 0.049 0.548 45 K N 1.042 121.483 120.400 0.067 0.000 2.015 45 K HA -0.290 4.067 4.320 0.061 0.000 0.216 45 K C 0.627 177.305 176.600 0.130 0.000 1.052 45 K CA 2.187 58.531 56.287 0.095 0.000 0.937 45 K CB -0.147 32.423 32.500 0.117 0.000 0.719 45 K HN 0.172 8.456 8.250 0.057 0.000 0.446 46 H N -0.053 119.018 119.070 0.002 0.000 2.846 46 H HA 0.191 4.748 4.556 0.001 0.000 0.278 46 H C -1.838 173.491 175.328 0.002 0.000 1.117 46 H CA -3.041 53.008 56.048 0.001 0.000 1.406 46 H CB -0.150 29.613 29.762 0.001 0.000 1.445 46 H HN -0.135 8.289 8.280 0.239 0.000 0.469 47 P HA -0.050 4.381 4.420 0.017 0.000 0.269 47 P C -1.193 176.114 177.300 0.013 0.000 1.263 47 P CA 0.182 63.282 63.100 0.001 0.000 0.813 47 P CB -0.200 31.482 31.700 -0.032 0.000 0.868 48 K N 5.969 126.390 120.400 0.034 0.000 2.575 48 K HA 0.062 4.397 4.320 0.025 0.000 0.236 48 K C -0.912 175.702 176.600 0.023 0.000 0.976 48 K CA -0.831 55.476 56.287 0.033 0.000 0.985 48 K CB 0.647 33.178 32.500 0.052 0.000 1.198 48 K HN -0.050 8.223 8.250 0.039 0.000 0.464 49 K N 2.722 123.131 120.400 0.014 0.000 6.236 49 K HA -0.300 4.130 4.320 0.007 -0.106 0.607 49 K C -0.313 176.296 176.600 0.016 0.000 1.570 49 K CA 0.143 56.437 56.287 0.012 0.000 1.551 49 K CB -0.847 31.661 32.500 0.013 0.000 1.812 49 K HN 0.098 8.354 8.250 0.010 0.000 0.338 50 G N -0.465 108.342 108.800 0.012 0.000 2.467 50 G HA2 -0.148 3.880 3.960 0.017 0.000 0.243 50 G HA3 -0.148 3.841 3.960 0.010 -0.023 0.243 50 G C -0.629 174.286 174.900 0.025 0.000 1.521 50 G CA -0.852 44.257 45.100 0.015 0.000 1.055 50 G HN -0.065 8.196 8.290 0.007 0.033 0.553 51 V N -3.212 116.720 119.914 0.029 0.000 2.715 51 V HA 0.003 4.160 4.120 0.062 0.000 0.299 51 V C -0.544 175.582 176.094 0.052 0.000 1.054 51 V CA 0.117 62.447 62.300 0.051 0.000 1.077 51 V CB 0.719 32.574 31.823 0.054 0.000 0.972 51 V HN -0.074 8.128 8.190 0.020 0.000 0.484 52 E N 2.460 122.703 120.200 0.070 0.000 2.405 52 E HA 0.125 4.500 4.350 0.041 0.000 0.249 52 E C -0.384 176.265 176.600 0.081 0.000 1.028 52 E CA -2.749 53.684 56.400 0.055 0.000 0.897 52 E CB 2.168 31.888 29.700 0.034 0.000 1.262 52 E HN -0.450 7.964 8.360 0.090 0.000 0.442 53 K N -1.109 119.323 120.400 0.055 0.000 2.253 53 K HA -0.207 4.162 4.320 0.080 0.000 0.273 53 K C -0.163 176.483 176.600 0.077 0.000 1.118 53 K CA 0.635 56.960 56.287 0.063 0.000 1.100 53 K CB -1.546 30.972 32.500 0.029 0.000 0.932 53 K HN 0.313 8.584 8.250 0.035 0.000 0.433 54 Y N 5.244 125.552 120.300 0.013 0.000 2.293 54 Y HA -0.280 4.279 4.550 0.015 0.000 0.291 54 Y C -0.041 175.863 175.900 0.006 0.000 1.137 54 Y CA 1.987 60.097 58.100 0.017 0.000 1.202 54 Y CB 0.717 39.198 38.460 0.036 0.000 0.990 54 Y HN -0.245 8.184 8.280 0.249 0.000 0.537 55 G N -4.809 104.080 108.800 0.148 0.000 2.338 55 G HA2 0.097 4.060 3.960 0.006 0.000 0.295 55 G HA3 0.097 4.112 3.960 0.092 0.000 0.295 55 G C -2.490 172.412 174.900 0.002 0.000 1.461 55 G CA -0.314 44.820 45.100 0.058 0.000 0.817 55 G HN -0.868 7.502 8.290 0.160 0.016 0.556 56 P HA 0.293 5.040 4.420 -0.069 -0.369 0.245 56 P C 0.103 177.301 177.300 -0.170 0.000 1.212 56 P CA -0.016 63.037 63.100 -0.079 0.000 0.774 56 P CB 0.587 32.255 31.700 -0.053 0.000 0.999 57 E N -1.149 118.928 120.200 -0.204 0.000 2.253 57 E HA -0.417 3.788 4.350 -0.242 0.000 0.202 57 E C 2.333 178.400 176.600 -0.888 0.000 1.014 57 E CA 3.168 59.337 56.400 -0.386 0.000 0.823 57 E CB -1.127 28.414 29.700 -0.265 0.000 0.736 57 E HN 0.645 8.860 8.360 -0.107 0.081 0.478 58 A N 0.398 122.715 122.820 -0.840 0.000 1.903 58 A HA -0.451 2.934 4.320 -1.559 0.000 0.219 58 A C 1.531 178.870 177.584 -0.408 0.000 1.191 58 A CA 3.227 54.784 52.037 -0.800 0.000 0.638 58 A CB -0.930 17.928 19.000 -0.237 0.000 0.823 58 A HN -0.393 7.413 8.150 -0.501 0.043 0.451 59 S N -1.962 113.600 115.700 -0.230 0.000 2.440 59 S HA -0.295 4.154 4.470 -0.035 0.000 0.240 59 S C 1.005 175.566 174.600 -0.064 0.000 1.014 59 S CA 2.683 60.826 58.200 -0.094 0.000 0.980 59 S CB -0.418 62.739 63.200 -0.072 0.000 0.775 59 S HN -0.302 7.872 8.310 -0.227 0.000 0.499 60 A N 0.114 122.853 122.820 -0.135 0.000 1.984 60 A HA 0.008 4.341 4.320 0.021 0.000 0.214 60 A C 1.616 179.309 177.584 0.183 0.000 1.173 60 A CA 1.757 53.792 52.037 -0.002 0.000 0.673 60 A CB 0.074 19.067 19.000 -0.012 0.000 0.830 60 A HN 0.209 7.984 8.150 -0.302 0.193 0.453 61 F N -0.561 119.437 119.950 0.080 0.000 2.202 61 F HA -0.325 4.255 4.527 0.089 0.000 0.301 61 F C 1.512 177.415 175.800 0.171 0.000 1.082 61 F CA 0.466 58.528 58.000 0.103 0.000 1.313 61 F CB -1.247 37.806 39.000 0.088 0.000 1.024 61 F HN -0.208 7.854 8.300 -0.207 0.114 0.495 62 T N -4.121 110.641 114.554 0.346 0.000 3.025 62 T HA -0.260 4.422 4.350 0.552 0.000 0.270 62 T C 0.990 175.826 174.700 0.225 0.000 1.126 62 T CA 2.134 64.431 62.100 0.329 0.000 1.105 62 T CB -0.715 68.254 68.868 0.167 0.000 0.884 62 T HN -0.519 7.845 8.240 0.254 0.028 0.522 63 K N 0.793 121.307 120.400 0.189 0.000 2.102 63 K HA -0.094 4.253 4.320 0.045 0.000 0.208 63 K C 2.106 178.812 176.600 0.177 0.000 1.027 63 K CA 2.713 59.072 56.287 0.120 0.000 0.958 63 K CB 0.588 33.136 32.500 0.081 0.000 0.819 63 K HN -0.019 8.159 8.250 0.212 0.199 0.453 64 K N -1.325 119.185 120.400 0.183 0.000 2.078 64 K HA -0.067 4.337 4.320 0.141 0.000 0.203 64 K C 2.144 178.844 176.600 0.167 0.000 1.043 64 K CA 2.601 58.981 56.287 0.156 0.000 0.960 64 K CB 0.286 32.858 32.500 0.119 0.000 0.761 64 K HN -0.756 7.608 8.250 0.191 0.000 0.448 65 M N -1.643 118.062 119.600 0.175 0.000 2.539 65 M HA -0.181 4.625 4.480 0.012 -0.319 0.261 65 M C 2.319 178.708 176.300 0.148 0.000 1.069 65 M CA 2.911 58.264 55.300 0.089 0.000 1.081 65 M CB -0.774 31.812 32.600 -0.023 0.000 1.412 65 M HN -0.076 8.350 8.290 0.226 0.000 0.482 66 W N -0.856 120.485 121.300 0.069 0.000 2.523 66 W HA -0.201 4.501 4.660 0.070 0.000 0.278 66 W C 0.535 177.079 176.519 0.042 0.000 1.236 66 W CA 2.372 59.755 57.345 0.065 0.000 1.306 66 W CB 0.649 30.154 29.460 0.074 0.000 1.101 66 W HN -0.222 8.140 8.180 0.404 0.061 0.577 67 E N -3.700 116.764 120.200 0.439 0.000 2.340 67 E HA -0.137 4.437 4.350 0.373 0.000 0.194 67 E C 0.806 177.474 176.600 0.115 0.000 0.996 67 E CA 1.274 57.864 56.400 0.317 0.000 0.869 67 E CB 0.806 30.681 29.700 0.291 0.000 0.835 67 E HN -0.544 7.953 8.360 0.395 0.100 0.493 68 N N -3.382 115.366 118.700 0.079 0.000 2.397 68 N HA 0.036 4.786 4.740 0.017 0.000 0.190 68 N C -0.818 174.678 175.510 -0.024 0.000 1.099 68 N CA 0.452 53.515 53.050 0.022 0.000 0.876 68 N CB 1.660 40.163 38.487 0.027 0.000 1.143 68 N HN -0.062 8.282 8.380 0.114 0.105 0.468 69 A N 0.017 122.815 122.820 -0.037 0.000 2.320 69 A HA 0.202 4.473 4.320 -0.080 0.000 0.334 69 A C -1.107 176.410 177.584 -0.111 0.000 1.147 69 A CA -1.056 50.932 52.037 -0.081 0.000 0.820 69 A CB 2.091 21.020 19.000 -0.117 0.000 1.218 69 A HN -0.937 7.079 8.150 0.001 0.134 0.482 70 K N 1.144 121.483 120.400 -0.102 0.000 2.320 70 K HA -0.216 4.022 4.320 -0.137 0.000 0.273 70 K C 0.067 176.596 176.600 -0.117 0.000 1.146 70 K CA 0.491 56.717 56.287 -0.102 0.000 1.144 70 K CB -1.110 31.369 32.500 -0.035 0.000 0.878 70 K HN 0.233 8.430 8.250 -0.089 0.000 0.458 71 K N 4.472 124.702 120.400 -0.283 0.000 2.117 71 K HA -0.019 4.246 4.320 -0.190 -0.059 0.240 71 K C -0.603 175.842 176.600 -0.257 0.000 1.031 71 K CA -0.757 55.274 56.287 -0.427 0.000 0.909 71 K CB 1.353 33.090 32.500 -1.273 0.000 1.097 71 K HN -0.365 7.670 8.250 -0.359 0.000 0.492 72 I N -5.165 115.335 120.570 -0.117 0.000 2.752 72 I HA -0.088 4.302 4.170 0.169 -0.118 0.287 72 I C -0.980 175.132 176.117 -0.009 0.000 1.188 72 I CA 1.011 62.364 61.300 0.089 0.000 1.427 72 I CB -0.025 38.135 38.000 0.266 0.000 1.365 72 I HN 0.003 8.157 8.210 -0.093 0.000 0.585 73 E N 3.116 123.271 120.200 -0.076 0.000 2.407 73 E HA 0.191 4.516 4.350 -0.041 0.000 0.279 73 E C -2.074 174.376 176.600 -0.250 0.000 1.012 73 E CA -1.216 55.100 56.400 -0.140 0.000 0.800 73 E CB 3.940 33.517 29.700 -0.203 0.000 1.276 73 E HN 0.028 8.336 8.360 -0.087 0.000 0.452 74 V N 0.531 120.316 119.914 -0.215 0.000 2.612 74 V HA 0.248 4.106 4.120 -0.436 0.000 0.301 74 V C -1.238 174.644 176.094 -0.354 0.000 1.046 74 V CA -2.093 60.010 62.300 -0.328 0.000 0.946 74 V CB 1.726 33.386 31.823 -0.271 0.000 1.003 74 V HN 0.011 8.125 8.190 -0.128 0.000 0.459 75 E N 6.321 126.234 120.200 -0.478 0.000 3.249 75 E HA 0.050 4.261 4.350 -0.233 0.000 0.184 75 E C -1.985 174.526 176.600 -0.150 0.000 1.163 75 E CA 0.055 56.269 56.400 -0.310 0.000 1.353 75 E CB 1.879 31.407 29.700 -0.287 0.000 1.466 75 E HN 0.386 8.347 8.360 -0.665 0.000 0.502 76 F N -5.820 113.951 119.950 -0.298 0.000 2.613 76 F HA 0.418 4.836 4.527 -0.181 0.000 0.314 76 F C -2.011 173.615 175.800 -0.290 0.000 1.075 76 F CA -1.946 55.924 58.000 -0.215 0.000 0.945 76 F CB 2.197 41.140 39.000 -0.095 0.000 1.310 76 F HN -0.661 6.918 8.300 -1.203 0.000 0.467 77 D N -0.659 119.729 120.400 -0.020 0.000 2.268 77 D HA 0.333 4.837 4.640 -0.225 0.000 0.249 77 D C 0.650 177.033 176.300 0.137 0.000 1.008 77 D CA -0.675 53.286 54.000 -0.066 0.000 0.939 77 D CB 2.821 43.562 40.800 -0.099 0.000 1.170 77 D HN 0.072 8.488 8.370 0.077 0.000 0.468 78 K N 0.724 121.215 120.400 0.151 0.000 2.128 78 K HA -0.070 4.390 4.320 0.234 0.000 0.202 78 K C 0.894 177.558 176.600 0.106 0.000 1.050 78 K CA 0.760 57.157 56.287 0.183 0.000 0.966 78 K CB 0.771 33.387 32.500 0.194 0.000 0.759 78 K HN 0.306 8.620 8.250 0.107 0.000 0.454 79 G N -2.820 106.023 108.800 0.072 0.000 2.151 79 G HA2 -0.177 3.804 3.960 0.035 0.000 0.156 79 G HA3 -0.177 3.812 3.960 0.049 0.000 0.156 79 G C -0.203 174.725 174.900 0.047 0.000 1.017 79 G CA 0.313 45.443 45.100 0.049 0.000 0.686 79 G HN -0.138 8.192 8.290 0.068 0.000 0.503 80 Q N -1.545 118.289 119.800 0.056 0.000 2.532 80 Q HA -0.030 4.335 4.340 0.042 0.000 0.247 80 Q C 0.776 176.808 176.000 0.054 0.000 0.872 80 Q CA -0.060 55.774 55.803 0.051 0.000 0.963 80 Q CB 1.090 29.860 28.738 0.054 0.000 1.159 80 Q HN 0.080 8.389 8.270 0.066 0.000 0.598 81 R N -3.714 116.826 120.500 0.067 0.000 1.633 81 R HA -0.345 4.053 4.340 0.096 0.000 0.095 81 R C -1.389 174.964 176.300 0.089 0.000 0.926 81 R CA 1.302 57.450 56.100 0.080 0.000 1.938 81 R CB -2.429 27.909 30.300 0.063 0.000 0.482 81 R HN 0.258 8.572 8.270 0.073 0.000 0.704 82 T N 1.347 115.942 114.554 0.068 0.000 2.770 82 T HA 0.118 4.516 4.350 0.081 0.000 0.283 82 T C -0.825 173.903 174.700 0.047 0.000 0.988 82 T CA -0.841 61.296 62.100 0.063 0.000 0.957 82 T CB 0.910 69.808 68.868 0.050 0.000 0.930 82 T HN -0.289 7.899 8.240 0.057 0.086 0.443 83 D N 6.865 127.293 120.400 0.046 0.000 2.929 83 D HA 0.051 4.699 4.640 0.014 0.000 0.291 83 D C 0.308 176.588 176.300 -0.033 0.000 1.086 83 D CA 1.543 55.554 54.000 0.017 0.000 0.971 83 D CB 1.256 42.077 40.800 0.035 0.000 1.275 83 D HN 0.324 8.734 8.370 0.066 0.000 0.469 84 K N -0.815 119.552 120.400 -0.056 0.000 2.313 84 K HA 0.010 4.197 4.320 -0.222 0.000 0.215 84 K C 0.963 177.369 176.600 -0.324 0.000 1.109 84 K CA 1.389 57.538 56.287 -0.231 0.000 0.895 84 K CB 0.381 32.703 32.500 -0.295 0.000 1.234 84 K HN -0.021 8.234 8.250 0.008 0.000 0.463 85 Y N -1.590 118.721 120.300 0.019 0.000 2.500 85 Y HA -0.013 4.544 4.550 0.010 0.000 0.284 85 Y C 0.117 176.025 175.900 0.014 0.000 1.118 85 Y CA 0.293 58.401 58.100 0.013 0.000 1.241 85 Y CB 0.872 39.338 38.460 0.009 0.000 1.171 85 Y HN -0.153 8.187 8.280 0.099 0.000 0.540 86 G N -1.771 107.130 108.800 0.167 0.000 2.618 86 G HA2 -0.303 3.709 3.960 0.088 0.000 0.180 86 G HA3 -0.303 3.710 3.960 0.089 0.000 0.180 86 G C -0.955 174.001 174.900 0.094 0.000 1.092 86 G CA -0.260 44.904 45.100 0.106 0.000 0.856 86 G HN -0.117 8.281 8.290 0.180 0.000 0.496 87 R N -0.471 120.091 120.500 0.103 0.000 2.472 87 R HA 0.206 4.562 4.340 0.028 0.000 0.294 87 R C -0.305 176.042 176.300 0.078 0.000 1.243 87 R CA -1.843 54.289 56.100 0.053 0.000 1.023 87 R CB 0.602 30.914 30.300 0.019 0.000 1.157 87 R HN -0.190 8.159 8.270 0.133 0.000 0.530 88 G N 2.538 111.402 108.800 0.107 0.000 2.992 88 G HA2 -0.359 3.787 3.960 0.310 0.000 0.340 88 G HA3 -0.359 4.062 3.960 0.359 -0.246 0.340 88 G C -1.885 173.242 174.900 0.377 0.000 1.539 88 G CA -0.188 45.104 45.100 0.320 0.000 0.997 88 G HN 0.279 8.613 8.290 0.074 0.000 0.561 89 L N -3.672 117.778 121.223 0.379 0.000 2.401 89 L HA 0.453 4.920 4.340 0.211 0.000 0.263 89 L C -2.550 174.280 176.870 -0.068 0.000 1.004 89 L CA -1.413 53.519 54.840 0.155 0.000 0.881 89 L CB 0.167 42.271 42.059 0.075 0.000 1.219 89 L HN 0.176 8.657 8.230 0.418 0.000 0.441 90 A N 0.835 123.694 122.820 0.064 0.000 2.594 90 A HA 0.219 4.195 4.320 -0.573 0.000 0.296 90 A C -2.189 175.500 177.584 0.174 0.000 1.056 90 A CA -0.298 51.621 52.037 -0.197 0.000 0.693 90 A CB 2.902 21.620 19.000 -0.470 0.000 1.278 90 A HN -0.269 8.034 8.150 0.256 0.000 0.408 91 Y N -1.653 118.629 120.300 -0.029 0.000 2.308 91 Y HA 0.050 4.725 4.550 0.089 -0.072 0.329 91 Y C -0.489 175.518 175.900 0.178 0.000 1.111 91 Y CA -2.883 55.266 58.100 0.082 0.000 1.179 91 Y CB 0.348 38.870 38.460 0.105 0.000 1.201 91 Y HN 0.409 8.206 8.280 -0.806 0.000 0.483 92 I N 3.273 124.052 120.570 0.348 0.000 2.308 92 I HA -0.074 4.268 4.170 0.286 0.000 0.293 92 I C -1.167 175.157 176.117 0.345 0.000 1.078 92 I CA -0.874 60.607 61.300 0.302 0.000 1.292 92 I CB -0.147 37.988 38.000 0.226 0.000 1.423 92 I HN 0.163 8.559 8.210 0.310 0.000 0.493 93 Y N 8.901 129.256 120.300 0.092 0.000 2.404 93 Y HA -0.086 4.507 4.550 0.071 0.000 0.344 93 Y C -1.472 174.467 175.900 0.065 0.000 0.995 93 Y CA -0.770 57.365 58.100 0.059 0.000 1.201 93 Y CB 0.358 38.821 38.460 0.005 0.000 1.151 93 Y HN -0.037 8.500 8.280 0.429 0.000 0.517 94 A N 4.093 126.990 122.820 0.129 0.000 2.287 94 A HA 0.244 4.674 4.320 0.183 0.000 0.317 94 A C -1.031 176.565 177.584 0.019 0.000 1.220 94 A CA -1.416 50.715 52.037 0.157 0.000 0.835 94 A CB 1.872 21.062 19.000 0.317 0.000 1.180 94 A HN 0.204 8.371 8.150 0.029 0.000 0.500 95 D N 2.758 123.137 120.400 -0.035 0.000 2.702 95 D HA -0.481 4.016 4.640 -0.110 0.077 0.233 95 D C 0.298 176.539 176.300 -0.098 0.000 1.164 95 D CA 0.566 54.490 54.000 -0.127 0.000 0.638 95 D CB -2.533 38.090 40.800 -0.295 0.000 1.041 95 D HN 0.847 9.221 8.370 0.008 0.000 0.422 96 G N -3.505 105.273 108.800 -0.037 0.000 2.244 96 G HA2 -0.562 3.445 3.960 0.078 0.000 0.274 96 G HA3 -0.562 3.391 3.960 -0.013 0.000 0.274 96 G C -1.151 173.692 174.900 -0.096 0.000 1.002 96 G CA 0.988 46.078 45.100 -0.016 0.000 0.740 96 G HN 0.718 8.891 8.290 -0.002 0.116 0.516 97 K N -0.500 119.822 120.400 -0.130 0.000 2.541 97 K HA 0.166 4.395 4.320 -0.152 0.000 0.250 97 K C -1.464 175.055 176.600 -0.134 0.000 0.950 97 K CA -1.508 54.696 56.287 -0.138 0.000 0.805 97 K CB 2.266 34.699 32.500 -0.112 0.000 1.166 97 K HN 0.112 8.095 8.250 -0.105 0.204 0.430 98 M N 4.039 123.529 119.600 -0.184 0.000 2.268 98 M HA -0.149 4.240 4.480 -0.151 0.000 0.349 98 M C 1.222 177.504 176.300 -0.030 0.000 1.485 98 M CA 0.731 55.947 55.300 -0.141 0.000 1.094 98 M CB 0.228 32.726 32.600 -0.171 0.000 1.843 98 M HN 0.219 8.383 8.290 -0.209 0.000 0.460 99 V N 5.492 125.427 119.914 0.036 0.000 2.469 99 V HA -0.359 3.834 4.120 0.122 0.000 0.251 99 V C -1.512 174.614 176.094 0.052 0.000 1.064 99 V CA 1.510 63.862 62.300 0.086 0.000 1.066 99 V CB 0.190 32.077 31.823 0.107 0.000 0.667 99 V HN 0.375 8.590 8.190 0.041 0.000 0.461 100 N N -4.413 114.301 118.700 0.022 0.000 2.394 100 N HA -0.319 4.420 4.740 -0.002 0.000 0.288 100 N C -2.036 173.494 175.510 0.032 0.000 1.501 100 N CA 1.378 54.437 53.050 0.015 0.000 0.707 100 N CB -0.790 37.704 38.487 0.011 0.000 0.936 100 N HN 0.021 8.388 8.380 0.010 0.019 0.475 101 E N 3.396 123.610 120.200 0.024 0.000 2.265 101 E HA 0.231 4.601 4.350 0.034 0.000 0.262 101 E C -2.560 174.050 176.600 0.016 0.000 0.889 101 E CA -0.962 55.455 56.400 0.028 0.000 0.789 101 E CB 2.994 32.714 29.700 0.033 0.000 1.221 101 E HN 0.125 8.494 8.360 0.014 0.000 0.414 102 A N 3.437 126.266 122.820 0.014 0.000 2.565 102 A HA 0.185 4.507 4.320 0.003 0.000 0.298 102 A C -1.634 175.952 177.584 0.004 0.000 1.062 102 A CA -0.054 51.986 52.037 0.004 0.000 0.723 102 A CB 1.959 20.957 19.000 -0.002 0.000 1.282 102 A HN 0.241 8.402 8.150 0.018 0.000 0.400 103 L N -1.159 120.064 121.223 -0.000 0.000 0.591 103 L HA -0.276 4.062 4.340 -0.004 0.000 0.356 103 L C -1.347 175.524 176.870 0.001 0.000 1.007 103 L CA 0.076 54.915 54.840 -0.001 0.000 1.223 103 L CB 0.392 42.450 42.059 -0.002 0.000 0.022 103 L HN 0.001 8.229 8.230 -0.003 0.000 0.093 104 V N 1.591 121.504 119.914 -0.002 0.000 2.340 104 V HA 0.252 4.370 4.120 -0.005 0.000 0.277 104 V C -0.106 175.984 176.094 -0.007 0.000 1.017 104 V CA -0.306 61.991 62.300 -0.005 0.000 0.820 104 V CB 0.431 32.251 31.823 -0.005 0.000 1.028 104 V HN 0.092 8.280 8.190 -0.003 0.000 0.436 105 R N 3.626 124.121 120.500 -0.008 0.000 1.207 105 R HA -0.474 3.859 4.340 -0.011 0.000 0.017 105 R C 0.092 176.389 176.300 -0.005 0.000 0.961 105 R CA 3.130 59.224 56.100 -0.009 0.000 1.977 105 R CB -1.315 28.977 30.300 -0.013 0.000 0.138 105 R HN 0.734 9.000 8.270 -0.008 0.000 0.729 106 Q N -2.104 117.694 119.800 -0.005 0.000 2.486 106 Q HA 0.168 4.507 4.340 -0.001 0.000 0.204 106 Q C -0.107 175.892 176.000 -0.003 0.000 0.736 106 Q CA 0.236 56.038 55.803 -0.003 0.000 0.933 106 Q CB 4.052 32.788 28.738 -0.003 0.000 1.308 106 Q HN 0.254 8.482 8.270 -0.006 0.038 0.469 107 G N -0.754 108.043 108.800 -0.004 0.000 4.079 107 G HA2 0.182 4.139 3.960 -0.004 0.000 0.271 107 G HA3 0.182 4.139 3.960 -0.004 0.000 0.271 107 G C -1.485 173.412 174.900 -0.004 0.000 1.144 107 G CA 0.463 45.561 45.100 -0.004 0.000 0.700 107 G HN -0.062 8.225 8.290 -0.005 0.000 0.500 108 L N -0.136 121.085 121.223 -0.004 0.000 3.548 108 L HA -0.459 3.879 4.340 -0.003 0.000 0.443 108 L C -1.017 175.850 176.870 -0.005 0.000 1.286 108 L CA 0.394 55.231 54.840 -0.004 0.000 0.863 108 L CB -0.814 41.243 42.059 -0.002 0.000 1.734 108 L HN -0.244 7.983 8.230 -0.004 0.000 0.873 109 A N -4.539 118.277 122.820 -0.007 0.000 1.888 109 A HA -0.411 3.902 4.320 -0.011 0.000 0.243 109 A C -1.079 176.500 177.584 -0.008 0.000 1.351 109 A CA 1.060 53.091 52.037 -0.009 0.000 0.702 109 A CB -0.517 18.477 19.000 -0.010 0.000 1.185 109 A HN -0.515 7.630 8.150 -0.007 0.000 0.265 110 K N 0.000 120.396 120.400 -0.007 0.000 2.780 110 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 110 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 110 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 110 K HN 0.000 8.245 8.250 -0.008 0.000 0.543