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 1wxs_1_A DATA FIRST_RESID -4 DATA SEQUENCE GPLGSMSKVS FKITLTSDPR LPYKVLSVPE STPFTAVLKF AAEEFKVPAA DATA SEQUENCE TSAIITNDGI GINPAQTAGN VFLKHGSELR IIPRDRVG 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 -4 G C 0.000 174.901 174.900 0.001 0.000 0.946 -4 G CA 0.000 45.101 45.100 0.002 0.000 0.502 -3 P HA 0.134 4.554 4.420 0.000 0.000 0.271 -3 P C -1.164 176.136 177.300 0.001 0.000 1.233 -3 P CA -0.300 62.801 63.100 0.001 0.000 0.764 -3 P CB 0.480 32.181 31.700 0.001 0.000 0.825 -2 L N 2.007 123.230 121.223 0.000 0.000 2.409 -2 L HA 0.258 4.598 4.340 0.001 0.000 0.262 -2 L C -0.607 176.262 176.870 -0.001 0.000 0.992 -2 L CA 0.346 55.186 54.840 0.000 0.000 0.817 -2 L CB 1.879 43.938 42.059 0.000 0.000 1.350 -2 L HN 0.164 8.394 8.230 -0.000 0.000 0.411 -1 G N 2.024 110.824 108.800 -0.001 0.000 1.985 -1 G HA2 0.061 4.019 3.960 -0.003 0.000 0.303 -1 G HA3 0.061 4.020 3.960 -0.002 0.000 0.303 -1 G C -1.521 173.377 174.900 -0.004 0.000 1.730 -1 G CA 0.123 45.222 45.100 -0.003 0.000 1.057 -1 G HN -0.030 8.259 8.290 -0.001 0.000 0.515 0 S N 2.365 118.062 115.700 -0.005 0.000 2.656 0 S HA 0.410 4.875 4.470 -0.008 0.000 0.273 0 S C -0.620 173.973 174.600 -0.010 0.000 1.168 0 S CA -0.085 58.110 58.200 -0.008 0.000 0.817 0 S CB 1.601 64.796 63.200 -0.008 0.000 1.146 0 S HN -0.028 8.279 8.310 -0.005 0.000 0.475 1 M N -1.451 118.140 119.600 -0.015 0.000 1.522 1 M HA 0.061 4.533 4.480 -0.014 0.000 0.255 1 M C -1.237 175.048 176.300 -0.024 0.000 0.862 1 M CA 0.362 55.653 55.300 -0.016 0.000 0.959 1 M CB 0.809 33.402 32.600 -0.013 0.000 1.945 1 M HN 0.092 8.371 8.290 -0.018 0.000 0.749 2 S N 2.102 117.784 115.700 -0.031 0.000 2.603 2 S HA 0.227 4.665 4.470 -0.054 0.000 0.274 2 S C -1.773 172.787 174.600 -0.066 0.000 1.168 2 S CA 0.025 58.195 58.200 -0.050 0.000 0.963 2 S CB 1.394 64.565 63.200 -0.048 0.000 1.078 2 S HN -0.320 7.975 8.310 -0.027 0.000 0.477 3 K N 4.014 124.357 120.400 -0.096 0.000 2.512 3 K HA 0.743 5.002 4.320 -0.102 0.000 0.263 3 K C -1.046 175.425 176.600 -0.215 0.000 0.966 3 K CA -0.872 55.346 56.287 -0.115 0.000 0.851 3 K CB 3.022 35.482 32.500 -0.067 0.000 1.395 3 K HN 0.059 8.250 8.250 -0.098 0.000 0.440 4 V N -3.446 116.305 119.914 -0.272 0.000 3.178 4 V HA 0.390 4.264 4.120 -0.410 0.000 0.302 4 V C -1.705 174.219 176.094 -0.282 0.000 1.262 4 V CA -1.562 60.441 62.300 -0.494 0.000 1.030 4 V CB 3.994 35.080 31.823 -1.229 0.000 1.074 4 V HN 0.154 8.236 8.190 -0.180 0.000 0.438 5 S N 1.723 117.313 115.700 -0.182 0.000 2.420 5 S HA 0.280 4.874 4.470 0.071 -0.081 0.313 5 S C -1.440 173.263 174.600 0.172 0.000 1.079 5 S CA -0.083 58.145 58.200 0.046 0.000 1.104 5 S CB 0.591 63.841 63.200 0.084 0.000 0.969 5 S HN 0.023 8.205 8.310 -0.215 0.000 0.471 6 F N 6.909 126.980 119.950 0.201 0.000 2.404 6 F HA 0.004 4.760 4.527 0.381 0.000 0.339 6 F C -1.542 174.366 175.800 0.181 0.000 1.105 6 F CA -0.769 57.394 58.000 0.273 0.000 1.087 6 F CB 3.185 42.362 39.000 0.295 0.000 1.143 6 F HN 0.232 8.739 8.300 0.345 0.000 0.491 7 K N 4.590 125.278 120.400 0.480 0.000 2.367 7 K HA 0.306 4.736 4.320 0.182 0.000 0.263 7 K C -1.907 174.805 176.600 0.186 0.000 1.000 7 K CA -0.974 55.444 56.287 0.218 0.000 0.891 7 K CB 1.604 34.128 32.500 0.040 0.000 1.117 7 K HN 0.492 9.120 8.250 0.630 0.000 0.443 8 I N 6.825 127.467 120.570 0.119 0.000 2.405 8 I HA 0.374 4.793 4.170 0.068 -0.209 0.280 8 I C -0.344 175.768 176.117 -0.009 0.000 1.027 8 I CA -1.175 60.159 61.300 0.058 0.000 1.161 8 I CB 1.024 39.053 38.000 0.048 0.000 1.300 8 I HN 0.433 8.714 8.210 0.119 0.000 0.463 9 T N 3.516 118.066 114.554 -0.006 0.000 2.743 9 T HA 0.331 4.653 4.350 -0.048 0.000 0.293 9 T C 0.233 174.918 174.700 -0.026 0.000 0.945 9 T CA -1.380 60.708 62.100 -0.019 0.000 1.030 9 T CB 2.023 70.901 68.868 0.017 0.000 0.912 9 T HN 0.659 8.800 8.240 0.008 0.103 0.483 10 L N -0.238 120.948 121.223 -0.062 0.000 2.209 10 L HA 0.174 4.524 4.340 0.017 0.000 0.207 10 L C 0.172 177.041 176.870 -0.001 0.000 1.094 10 L CA 2.377 57.210 54.840 -0.012 0.000 0.790 10 L CB 0.036 42.098 42.059 0.005 0.000 0.932 10 L HN 0.529 8.680 8.230 -0.132 0.000 0.447 11 T N -6.092 108.456 114.554 -0.010 0.000 3.057 11 T HA 0.007 4.360 4.350 0.005 0.000 0.254 11 T C 0.146 174.851 174.700 0.009 0.000 0.965 11 T CA -0.536 61.565 62.100 0.001 0.000 0.978 11 T CB 1.388 70.254 68.868 -0.003 0.000 1.169 11 T HN -0.478 7.746 8.240 -0.026 0.000 0.489 12 S N 0.599 116.311 115.700 0.020 0.000 3.533 12 S HA -0.370 4.155 4.470 0.092 0.000 0.347 12 S C -1.451 173.172 174.600 0.039 0.000 1.101 12 S CA 1.207 59.437 58.200 0.048 0.000 1.009 12 S CB -0.344 62.875 63.200 0.032 0.000 0.916 12 S HN 0.174 8.491 8.310 0.013 0.000 0.496 13 D N -0.507 119.906 120.400 0.022 0.000 2.354 13 D HA 0.266 4.915 4.640 0.015 0.000 0.247 13 D C -1.178 175.130 176.300 0.015 0.000 1.138 13 D CA -1.234 52.774 54.000 0.014 0.000 0.958 13 D CB 1.096 41.898 40.800 0.003 0.000 1.144 13 D HN -0.256 8.092 8.370 0.014 0.030 0.458 14 P HA -0.088 4.341 4.420 0.015 0.000 0.219 14 P C 0.252 177.548 177.300 -0.006 0.000 1.150 14 P CA 1.372 64.476 63.100 0.007 0.000 0.814 14 P CB 0.611 32.315 31.700 0.006 0.000 0.787 15 R N -1.110 119.385 120.500 -0.009 0.000 2.109 15 R HA -0.141 4.190 4.340 -0.015 0.000 0.227 15 R C 0.803 177.086 176.300 -0.028 0.000 1.132 15 R CA 1.424 57.515 56.100 -0.016 0.000 0.907 15 R CB -0.206 30.086 30.300 -0.013 0.000 0.825 15 R HN -0.142 8.104 8.270 -0.005 0.021 0.432 16 L N -1.076 120.128 121.223 -0.032 0.000 2.416 16 L HA 0.340 4.645 4.340 -0.059 0.000 0.262 16 L C -1.694 175.129 176.870 -0.078 0.000 1.093 16 L CA -2.201 52.607 54.840 -0.054 0.000 0.801 16 L CB 0.041 42.071 42.059 -0.048 0.000 1.191 16 L HN -0.438 7.778 8.230 -0.024 0.000 0.459 17 P HA 0.039 4.290 4.420 -0.282 0.000 0.288 17 P C -1.794 175.385 177.300 -0.201 0.000 1.291 17 P CA -0.496 62.444 63.100 -0.266 0.000 0.766 17 P CB 0.709 32.197 31.700 -0.353 0.000 1.242 18 Y N -4.639 115.623 120.300 -0.063 0.000 2.568 18 Y HA 0.247 4.733 4.550 -0.106 0.000 0.327 18 Y C -1.065 174.758 175.900 -0.129 0.000 1.163 18 Y CA -2.869 55.178 58.100 -0.089 0.000 1.219 18 Y CB 0.820 39.248 38.460 -0.053 0.000 1.308 18 Y HN -0.275 7.316 8.280 -1.149 0.000 0.503 19 K N 1.927 122.369 120.400 0.071 0.000 2.281 19 K HA 0.173 4.432 4.320 -0.102 0.000 0.272 19 K C -2.194 174.444 176.600 0.065 0.000 1.048 19 K CA -0.886 55.338 56.287 -0.105 0.000 0.898 19 K CB 0.018 32.170 32.500 -0.579 0.000 1.128 19 K HN 0.334 8.617 8.250 0.055 0.000 0.460 20 V N 5.206 125.212 119.914 0.154 0.000 2.483 20 V HA 0.305 4.615 4.120 0.162 -0.093 0.297 20 V C -1.442 174.752 176.094 0.167 0.000 1.027 20 V CA -1.984 60.422 62.300 0.177 0.000 0.855 20 V CB 1.608 33.563 31.823 0.219 0.000 0.995 20 V HN 0.181 8.456 8.190 0.141 0.000 0.424 21 L N 5.303 126.642 121.223 0.193 0.000 2.235 21 L HA 0.756 5.191 4.340 0.159 0.000 0.260 21 L C -1.638 175.350 176.870 0.197 0.000 1.025 21 L CA -1.571 53.382 54.840 0.188 0.000 0.836 21 L CB 3.553 45.735 42.059 0.204 0.000 1.395 21 L HN 0.628 8.992 8.230 0.223 0.000 0.443 22 S N 0.035 115.831 115.700 0.159 0.000 2.519 22 S HA 0.450 5.100 4.470 0.139 -0.097 0.309 22 S C -1.010 173.664 174.600 0.124 0.000 1.100 22 S CA -1.219 57.058 58.200 0.127 0.000 1.059 22 S CB 1.350 64.597 63.200 0.078 0.000 1.008 22 S HN -0.021 8.376 8.310 0.145 0.000 0.478 23 V N -2.102 117.891 119.914 0.131 0.000 3.147 23 V HA 0.583 4.755 4.120 0.087 0.000 0.306 23 V C -2.443 173.688 176.094 0.062 0.000 1.209 23 V CA -3.902 58.472 62.300 0.123 0.000 1.023 23 V CB 2.269 34.214 31.823 0.202 0.000 1.059 23 V HN 0.501 8.767 8.190 0.126 0.000 0.435 24 P HA 0.072 4.461 4.420 -0.051 0.000 0.275 24 P C -0.707 176.604 177.300 0.017 0.000 1.270 24 P CA -0.290 62.809 63.100 -0.003 0.000 0.791 24 P CB 1.456 33.160 31.700 0.007 0.000 1.089 25 E N -1.876 118.312 120.200 -0.020 0.000 2.190 25 E HA -0.149 4.279 4.350 0.035 -0.057 0.191 25 E C 0.658 177.290 176.600 0.053 0.000 0.978 25 E CA 1.924 58.328 56.400 0.007 0.000 0.839 25 E CB 0.443 30.120 29.700 -0.039 0.000 0.787 25 E HN 0.241 8.577 8.360 -0.041 0.000 0.473 26 S N 0.740 116.460 115.700 0.034 0.000 4.087 26 S HA 0.117 4.613 4.470 0.043 0.000 0.213 26 S C -0.699 173.929 174.600 0.047 0.000 1.415 26 S CA 0.173 58.395 58.200 0.037 0.000 0.893 26 S CB -1.053 62.158 63.200 0.018 0.000 1.529 26 S HN -0.061 8.259 8.310 0.016 0.000 0.457 27 T N 1.931 116.532 114.554 0.077 0.000 2.886 27 T HA 0.303 4.680 4.350 0.044 0.000 0.330 27 T C -3.043 171.721 174.700 0.106 0.000 1.488 27 T CA -2.365 59.779 62.100 0.075 0.000 1.054 27 T CB 1.230 70.144 68.868 0.078 0.000 1.348 27 T HN -0.363 7.894 8.240 0.099 0.043 0.489 28 P HA 0.285 4.766 4.420 0.102 0.000 0.267 28 P C -0.100 177.261 177.300 0.101 0.000 1.328 28 P CA -0.221 62.925 63.100 0.078 0.000 0.990 28 P CB -0.807 30.905 31.700 0.020 0.000 1.168 29 F N 8.205 128.164 119.950 0.015 0.000 2.043 29 F HA -0.431 4.060 4.527 -0.060 0.000 0.297 29 F C 0.880 176.652 175.800 -0.045 0.000 1.121 29 F CA 4.586 62.568 58.000 -0.029 0.000 1.199 29 F CB 0.170 39.168 39.000 -0.003 0.000 0.968 29 F HN -0.254 8.231 8.300 0.309 0.000 0.478 30 T N 0.214 114.754 114.554 -0.024 0.000 2.635 30 T HA -0.578 3.631 4.350 -0.236 0.000 0.267 30 T C 1.634 176.249 174.700 -0.142 0.000 1.040 30 T CA 4.833 66.862 62.100 -0.118 0.000 1.156 30 T CB -1.208 67.673 68.868 0.022 0.000 0.863 30 T HN 0.309 8.673 8.240 0.206 0.000 0.430 31 A N 1.511 124.289 122.820 -0.070 0.000 1.849 31 A HA -0.293 4.007 4.320 -0.033 0.000 0.217 31 A C 2.207 179.758 177.584 -0.056 0.000 1.202 31 A CA 2.912 54.915 52.037 -0.057 0.000 0.629 31 A CB -0.974 17.989 19.000 -0.063 0.000 0.834 31 A HN -0.156 7.975 8.150 -0.030 0.000 0.447 32 V N -1.013 118.844 119.914 -0.093 0.000 2.282 32 V HA -0.617 3.516 4.120 0.022 0.000 0.249 32 V C 2.011 178.064 176.094 -0.067 0.000 1.057 32 V CA 4.028 66.299 62.300 -0.049 0.000 1.032 32 V CB -0.303 31.481 31.823 -0.066 0.000 0.645 32 V HN -0.147 7.985 8.190 -0.096 0.000 0.447 33 L N -0.693 120.346 121.223 -0.307 0.000 1.943 33 L HA -0.454 3.712 4.340 -0.290 0.000 0.215 33 L C 1.577 178.367 176.870 -0.133 0.000 1.074 33 L CA 3.882 58.517 54.840 -0.341 0.000 0.759 33 L CB -0.468 41.194 42.059 -0.662 0.000 0.888 33 L HN 0.373 8.228 8.230 -0.447 0.106 0.433 34 K N -1.464 118.870 120.400 -0.110 0.000 2.160 34 K HA -0.383 3.904 4.320 -0.054 0.000 0.206 34 K C 2.645 179.244 176.600 -0.003 0.000 1.047 34 K CA 3.000 59.261 56.287 -0.044 0.000 0.930 34 K CB -0.645 31.840 32.500 -0.024 0.000 0.720 34 K HN 0.089 8.243 8.250 -0.160 0.000 0.450 35 F N 2.753 122.625 119.950 -0.129 0.000 2.000 35 F HA -0.368 4.089 4.527 -0.117 0.000 0.295 35 F C 1.598 177.286 175.800 -0.186 0.000 1.159 35 F CA 2.735 60.656 58.000 -0.131 0.000 1.171 35 F CB -0.064 38.870 39.000 -0.110 0.000 0.971 35 F HN 0.022 8.296 8.300 0.134 0.106 0.479 36 A N -1.868 120.817 122.820 -0.225 0.000 1.877 36 A HA -0.403 3.416 4.320 -0.834 0.000 0.216 36 A C 2.374 179.597 177.584 -0.602 0.000 1.186 36 A CA 2.719 54.459 52.037 -0.495 0.000 0.620 36 A CB -0.681 18.309 19.000 -0.015 0.000 0.822 36 A HN -0.149 8.058 8.150 0.095 0.000 0.443 37 A N -1.372 121.386 122.820 -0.103 0.000 1.917 37 A HA -0.448 4.110 4.320 0.398 0.000 0.219 37 A C 1.230 178.755 177.584 -0.098 0.000 1.182 37 A CA 3.098 55.172 52.037 0.062 0.000 0.633 37 A CB -0.993 18.033 19.000 0.044 0.000 0.819 37 A HN 0.554 8.680 8.150 -0.040 0.000 0.448 38 E N -2.371 117.712 120.200 -0.194 0.000 2.160 38 E HA -0.309 3.976 4.350 -0.107 0.000 0.195 38 E C 2.671 179.119 176.600 -0.253 0.000 0.991 38 E CA 2.837 59.126 56.400 -0.186 0.000 0.810 38 E CB -0.055 29.534 29.700 -0.184 0.000 0.742 38 E HN -0.170 7.871 8.360 -0.200 0.198 0.466 39 E N -1.980 117.940 120.200 -0.468 0.000 2.479 39 E HA -0.082 4.081 4.350 -0.311 0.000 0.193 39 E C 0.295 176.663 176.600 -0.386 0.000 1.049 39 E CA 0.970 57.077 56.400 -0.488 0.000 0.870 39 E CB 0.279 29.570 29.700 -0.682 0.000 0.944 39 E HN -0.407 7.443 8.360 -0.619 0.138 0.492 40 F N -1.657 118.240 119.950 -0.089 0.000 2.684 40 F HA 0.184 4.680 4.527 -0.052 0.000 0.298 40 F C -0.857 174.916 175.800 -0.044 0.000 1.120 40 F CA -1.491 56.474 58.000 -0.058 0.000 1.332 40 F CB -0.129 38.843 39.000 -0.047 0.000 0.986 40 F HN -0.286 7.635 8.300 -0.256 0.226 0.524 41 K N -1.615 118.831 120.400 0.077 0.000 3.209 41 K HA -0.366 3.959 4.320 0.009 0.000 0.289 41 K C -1.208 175.418 176.600 0.044 0.000 1.191 41 K CA 1.441 57.753 56.287 0.042 0.000 0.851 41 K CB -1.823 30.706 32.500 0.047 0.000 1.242 41 K HN -0.068 8.099 8.250 0.005 0.086 0.480 42 V N -7.057 112.891 119.914 0.056 0.000 2.380 42 V HA 0.484 4.622 4.120 0.030 0.000 0.268 42 V C -2.771 173.333 176.094 0.017 0.000 1.008 42 V CA -4.025 58.302 62.300 0.044 0.000 0.823 42 V CB -0.228 31.639 31.823 0.072 0.000 1.053 42 V HN -0.104 8.076 8.190 0.066 0.049 0.446 43 P HA 0.118 4.522 4.420 -0.027 0.000 0.273 43 P C -0.257 177.038 177.300 -0.008 0.000 1.250 43 P CA -0.536 62.556 63.100 -0.014 0.000 0.793 43 P CB 1.410 33.102 31.700 -0.013 0.000 1.011 44 A N -0.794 122.018 122.820 -0.013 0.000 2.358 44 A HA 0.143 4.559 4.320 -0.005 -0.099 0.223 44 A C 0.644 178.227 177.584 -0.002 0.000 1.218 44 A CA 0.619 52.651 52.037 -0.009 0.000 0.942 44 A CB -0.367 18.620 19.000 -0.022 0.000 1.005 44 A HN 0.411 8.551 8.150 -0.017 0.000 0.514 45 A N -0.188 122.631 122.820 -0.003 0.000 1.855 45 A HA -0.181 4.141 4.320 0.003 0.000 0.215 45 A C 0.869 178.455 177.584 0.003 0.000 1.191 45 A CA 2.795 54.833 52.037 0.001 0.000 0.613 45 A CB -0.701 18.298 19.000 -0.001 0.000 0.829 45 A HN 0.205 8.351 8.150 -0.007 0.000 0.442 46 T N -5.833 108.722 114.554 0.002 0.000 3.015 46 T HA 0.113 4.466 4.350 0.005 0.000 0.250 46 T C 0.549 175.252 174.700 0.006 0.000 1.057 46 T CA 0.338 62.440 62.100 0.004 0.000 1.066 46 T CB 0.512 69.381 68.868 0.002 0.000 0.959 46 T HN -0.299 7.941 8.240 -0.000 0.000 0.488 47 S N 0.809 116.512 115.700 0.005 0.000 2.713 47 S HA 0.021 4.496 4.470 0.008 0.000 0.283 47 S C -0.942 173.664 174.600 0.011 0.000 1.161 47 S CA -1.150 57.055 58.200 0.008 0.000 0.999 47 S CB 1.417 64.621 63.200 0.007 0.000 1.039 47 S HN -0.697 7.615 8.310 0.003 0.000 0.548 48 A N 0.480 123.308 122.820 0.014 0.000 2.313 48 A HA 0.512 4.846 4.320 0.024 0.000 0.323 48 A C -2.333 175.264 177.584 0.022 0.000 1.133 48 A CA -1.609 50.441 52.037 0.021 0.000 0.847 48 A CB 2.700 21.713 19.000 0.023 0.000 1.308 48 A HN 0.344 8.501 8.150 0.013 0.000 0.475 49 I N -3.651 116.941 120.570 0.036 0.000 2.465 49 I HA 0.753 4.938 4.170 0.024 0.000 0.291 49 I C -1.528 174.612 176.117 0.039 0.000 1.014 49 I CA -1.685 59.639 61.300 0.040 0.000 1.093 49 I CB 2.127 40.164 38.000 0.062 0.000 1.267 49 I HN 0.044 8.282 8.210 0.047 0.000 0.431 50 I N -0.554 120.018 120.570 0.003 0.000 3.095 50 I HA 0.837 5.133 4.170 -0.060 -0.162 0.310 50 I C -1.565 174.490 176.117 -0.103 0.000 1.196 50 I CA -2.861 58.410 61.300 -0.048 0.000 0.985 50 I CB 3.746 41.728 38.000 -0.030 0.000 1.250 50 I HN 0.530 8.742 8.210 0.003 0.000 0.446 51 T N -2.031 112.401 114.554 -0.203 0.000 2.771 51 T HA 0.130 4.380 4.350 -0.166 0.000 0.290 51 T C 1.171 175.810 174.700 -0.102 0.000 1.005 51 T CA -1.094 60.884 62.100 -0.204 0.000 0.944 51 T CB 1.614 70.283 68.868 -0.332 0.000 1.147 51 T HN -0.165 8.013 8.240 -0.232 -0.078 0.534 52 N N -0.810 117.840 118.700 -0.082 0.000 2.061 52 N HA -0.337 4.376 4.740 -0.045 0.000 0.193 52 N C 1.502 176.986 175.510 -0.043 0.000 1.030 52 N CA 3.151 56.169 53.050 -0.053 0.000 0.856 52 N CB -0.366 38.090 38.487 -0.051 0.000 1.023 52 N HN 0.316 8.640 8.380 -0.092 0.000 0.424 53 D N -2.534 117.838 120.400 -0.045 0.000 2.234 53 D HA -0.080 4.546 4.640 -0.023 0.000 0.205 53 D C 0.451 176.735 176.300 -0.027 0.000 0.962 53 D CA 0.745 54.728 54.000 -0.029 0.000 0.855 53 D CB 1.074 41.861 40.800 -0.021 0.000 0.951 53 D HN -0.655 7.678 8.370 -0.057 0.003 0.500 54 G N -0.459 108.315 108.800 -0.043 0.000 2.858 54 G HA2 -0.375 3.618 3.960 -0.043 0.000 0.272 54 G HA3 -0.375 3.573 3.960 -0.019 0.000 0.272 54 G C -1.823 173.066 174.900 -0.019 0.000 1.003 54 G CA -0.145 44.935 45.100 -0.033 0.000 1.241 54 G HN -0.576 7.544 8.290 -0.067 0.130 0.569 55 I N -0.386 120.164 120.570 -0.033 0.000 2.769 55 I HA 0.127 4.317 4.170 0.035 0.000 0.298 55 I C -0.186 175.968 176.117 0.063 0.000 1.128 55 I CA -1.266 60.051 61.300 0.029 0.000 1.031 55 I CB 3.723 41.777 38.000 0.089 0.000 1.235 55 I HN -0.752 7.495 8.210 -0.090 -0.091 0.423 56 G N 2.362 111.219 108.800 0.095 0.000 2.594 56 G HA2 -0.055 3.961 3.960 0.092 0.000 0.243 56 G HA3 -0.055 3.957 3.960 0.087 0.000 0.243 56 G C -1.399 173.621 174.900 0.200 0.000 1.229 56 G CA -0.231 44.936 45.100 0.112 0.000 0.843 56 G HN 0.105 8.443 8.290 0.079 0.000 0.578 57 I N -0.630 120.057 120.570 0.195 0.000 2.769 57 I HA 0.089 4.376 4.170 0.195 0.000 0.298 57 I C -1.394 174.802 176.117 0.132 0.000 1.128 57 I CA -1.203 60.234 61.300 0.228 0.000 1.031 57 I CB 3.859 42.076 38.000 0.362 0.000 1.235 57 I HN 0.146 8.446 8.210 0.150 0.000 0.423 58 N N 6.795 125.538 118.700 0.071 0.000 2.437 58 N HA 0.432 5.214 4.740 0.070 0.000 0.243 58 N C -0.791 174.780 175.510 0.102 0.000 1.041 58 N CA -3.107 49.980 53.050 0.063 0.000 0.940 58 N CB 0.400 38.899 38.487 0.020 0.000 1.133 58 N HN 0.242 8.632 8.380 0.017 0.000 0.506 59 P HA 0.029 4.613 4.420 0.273 0.000 0.234 59 P C -0.870 176.501 177.300 0.119 0.000 1.167 59 P CA 0.993 64.193 63.100 0.167 0.000 0.763 59 P CB 0.531 32.304 31.700 0.121 0.000 0.835 60 A N -2.858 120.010 122.820 0.081 0.000 2.278 60 A HA 0.019 4.373 4.320 0.058 0.000 0.212 60 A C -0.343 177.275 177.584 0.056 0.000 1.213 60 A CA -0.069 52.002 52.037 0.058 0.000 0.840 60 A CB -0.437 18.587 19.000 0.039 0.000 0.866 60 A HN 0.133 8.245 8.150 0.073 0.081 0.489 61 Q N -2.453 117.389 119.800 0.070 0.000 2.333 61 Q HA 0.336 4.702 4.340 0.043 0.000 0.266 61 Q C -0.811 175.248 176.000 0.098 0.000 1.053 61 Q CA -2.429 53.407 55.803 0.055 0.000 0.890 61 Q CB 2.862 31.608 28.738 0.013 0.000 1.337 61 Q HN -0.679 7.549 8.270 0.091 0.097 0.474 62 T N -3.985 110.621 114.554 0.087 0.000 2.912 62 T HA 0.437 5.016 4.350 0.156 -0.135 0.280 62 T C 0.797 175.609 174.700 0.186 0.000 0.989 62 T CA -2.276 59.903 62.100 0.131 0.000 0.995 62 T CB 2.571 71.494 68.868 0.092 0.000 1.077 62 T HN -0.075 8.200 8.240 0.058 0.000 0.531 63 A N 1.267 124.262 122.820 0.291 0.000 1.948 63 A HA -0.381 4.352 4.320 0.688 0.000 0.220 63 A C 1.639 179.451 177.584 0.381 0.000 1.177 63 A CA 3.399 55.748 52.037 0.521 0.000 0.636 63 A CB -0.478 18.852 19.000 0.550 0.000 0.815 63 A HN 0.566 8.867 8.150 0.251 0.000 0.449 64 G N -2.617 106.288 108.800 0.175 0.000 2.414 64 G HA2 -0.392 3.603 3.960 0.058 0.000 0.215 64 G HA3 -0.392 3.599 3.960 0.052 0.000 0.215 64 G C 1.265 176.229 174.900 0.107 0.000 1.188 64 G CA 1.871 47.029 45.100 0.097 0.000 0.783 64 G HN -0.081 8.201 8.290 0.148 0.096 0.537 65 N N 1.872 120.607 118.700 0.059 0.000 2.166 65 N HA -0.264 4.475 4.740 -0.002 0.000 0.186 65 N C 2.386 177.863 175.510 -0.055 0.000 1.019 65 N CA 3.636 56.686 53.050 -0.000 0.000 0.856 65 N CB -0.057 38.422 38.487 -0.013 0.000 0.993 65 N HN -0.827 7.592 8.380 0.065 0.000 0.426 66 V N -0.651 119.224 119.914 -0.065 0.000 2.719 66 V HA -0.304 3.635 4.120 -0.302 0.000 0.252 66 V C 1.236 177.349 176.094 0.032 0.000 1.065 66 V CA 3.997 66.173 62.300 -0.208 0.000 1.086 66 V CB -0.260 31.075 31.823 -0.814 0.000 0.700 66 V HN -0.041 8.136 8.190 -0.004 0.011 0.467 67 F N 1.798 121.716 119.950 -0.053 0.000 2.416 67 F HA -0.222 4.091 4.527 -0.357 0.000 0.296 67 F C 0.255 175.944 175.800 -0.185 0.000 1.099 67 F CA 3.292 61.110 58.000 -0.304 0.000 1.427 67 F CB 0.838 39.479 39.000 -0.598 0.000 1.079 67 F HN -0.234 7.978 8.300 0.236 0.229 0.536 68 L N -1.444 119.764 121.223 -0.025 0.000 2.130 68 L HA -0.249 4.015 4.340 -0.126 0.000 0.200 68 L C 1.692 178.473 176.870 -0.150 0.000 1.075 68 L CA 2.939 57.731 54.840 -0.079 0.000 0.768 68 L CB 0.028 42.092 42.059 0.008 0.000 0.933 68 L HN -0.165 7.970 8.230 0.054 0.128 0.451 69 K N -1.902 118.398 120.400 -0.167 0.000 2.001 69 K HA -0.305 3.917 4.320 -0.163 0.000 0.214 69 K C 1.883 178.354 176.600 -0.216 0.000 1.050 69 K CA 2.672 58.821 56.287 -0.229 0.000 0.934 69 K CB -0.128 32.157 32.500 -0.357 0.000 0.718 69 K HN -0.394 7.768 8.250 -0.147 0.000 0.443 70 H N -5.175 113.822 119.070 -0.122 0.000 2.287 70 H HA -0.039 4.463 4.556 -0.090 0.000 0.309 70 H C 1.338 176.546 175.328 -0.201 0.000 1.059 70 H CA 1.120 57.097 56.048 -0.118 0.000 1.357 70 H CB 1.862 31.586 29.762 -0.063 0.000 1.409 70 H HN -0.525 7.596 8.280 -0.266 0.000 0.515 71 G N -1.411 107.257 108.800 -0.221 0.000 3.432 71 G HA2 -0.074 3.542 3.960 -0.675 0.000 0.188 71 G HA3 -0.074 3.683 3.960 -0.338 0.000 0.188 71 G C -1.707 172.651 174.900 -0.904 0.000 2.301 71 G CA -0.005 44.775 45.100 -0.533 0.000 1.337 71 G HN -0.469 7.705 8.290 -0.194 0.000 0.406 72 S N -0.328 115.148 115.700 -0.372 0.000 1.491 72 S HA -0.077 4.294 4.470 -0.164 0.000 0.162 72 S C -1.896 172.764 174.600 0.100 0.000 0.631 72 S CA 0.540 58.637 58.200 -0.171 0.000 1.580 72 S CB 0.319 63.407 63.200 -0.187 0.000 0.891 72 S HN 0.102 8.305 8.310 -0.179 0.000 0.324 73 E N 2.588 122.782 120.200 -0.011 0.000 2.070 73 E HA -0.004 4.336 4.350 -0.017 0.000 0.282 73 E C -1.718 174.889 176.600 0.012 0.000 1.104 73 E CA -0.291 56.097 56.400 -0.019 0.000 0.876 73 E CB -0.742 28.908 29.700 -0.083 0.000 1.055 73 E HN -0.237 8.074 8.360 -0.083 0.000 0.401 74 L N -0.633 120.625 121.223 0.059 0.000 2.434 74 L HA 0.540 4.865 4.340 -0.026 0.000 0.260 74 L C -2.488 174.398 176.870 0.027 0.000 0.983 74 L CA -0.599 54.267 54.840 0.043 0.000 0.820 74 L CB 4.167 46.315 42.059 0.149 0.000 1.361 74 L HN 0.500 8.778 8.230 0.080 0.000 0.410 75 R N -1.140 119.362 120.500 0.003 0.000 2.888 75 R HA 0.966 5.544 4.340 0.007 -0.233 0.266 75 R C -2.526 173.778 176.300 0.007 0.000 1.020 75 R CA -2.441 53.660 56.100 0.003 0.000 0.963 75 R CB 4.353 34.648 30.300 -0.007 0.000 1.197 75 R HN 0.980 9.240 8.270 -0.016 0.000 0.481 76 I N 0.491 121.068 120.570 0.011 0.000 2.569 76 I HA 0.555 4.732 4.170 0.012 0.000 0.296 76 I C -2.167 173.958 176.117 0.013 0.000 1.028 76 I CA -1.380 59.928 61.300 0.013 0.000 1.082 76 I CB 3.051 41.062 38.000 0.018 0.000 1.264 76 I HN 0.006 8.222 8.210 0.010 0.000 0.429 77 I N 0.792 121.369 120.570 0.012 0.000 2.897 77 I HA 0.613 4.791 4.170 0.013 0.000 0.299 77 I C -3.007 173.116 176.117 0.010 0.000 1.527 77 I CA -3.051 58.255 61.300 0.011 0.000 0.979 77 I CB 2.150 40.154 38.000 0.007 0.000 1.360 77 I HN 0.730 8.947 8.210 0.012 0.000 0.495 78 P HA 0.204 4.629 4.420 0.008 0.000 0.275 78 P C -1.044 176.260 177.300 0.008 0.000 1.227 78 P CA -0.177 62.928 63.100 0.008 0.000 0.781 78 P CB 0.702 32.406 31.700 0.007 0.000 0.906 79 R N 2.306 122.811 120.500 0.009 0.000 2.195 79 R HA 0.050 4.395 4.340 0.009 0.000 0.197 79 R C -0.044 176.260 176.300 0.008 0.000 0.990 79 R CA 0.658 56.764 56.100 0.009 0.000 1.048 79 R CB 1.038 31.345 30.300 0.012 0.000 0.997 79 R HN 0.549 8.824 8.270 0.009 0.000 0.502 80 D N -3.143 117.261 120.400 0.007 0.000 2.626 80 D HA 0.314 4.957 4.640 0.006 0.000 0.278 80 D C -2.156 174.147 176.300 0.005 0.000 1.211 80 D CA -0.409 53.595 54.000 0.006 0.000 0.903 80 D CB 2.978 43.782 40.800 0.006 0.000 1.408 80 D HN -0.141 8.234 8.370 0.007 0.000 0.454 81 R N -0.374 120.129 120.500 0.004 0.000 2.707 81 R HA 0.508 4.850 4.340 0.003 0.000 0.272 81 R C -1.133 175.169 176.300 0.003 0.000 1.011 81 R CA -0.563 55.539 56.100 0.003 0.000 0.893 81 R CB 1.522 31.824 30.300 0.003 0.000 1.233 81 R HN -0.179 8.094 8.270 0.004 0.000 0.464 82 V N -0.504 119.411 119.914 0.002 0.000 3.161 82 V HA 0.322 4.443 4.120 0.002 0.000 0.228 82 V C -0.130 175.965 176.094 0.001 0.000 1.415 82 V CA 0.872 63.173 62.300 0.002 0.000 1.285 82 V CB 1.897 33.721 31.823 0.002 0.000 1.100 82 V HN 0.707 8.898 8.190 0.002 0.000 0.478 83 G N 0.000 108.801 108.800 0.001 0.000 5.446 83 G HA2 0.000 nan 3.960 nan 0.000 0.244 83 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 83 G CA 0.000 45.100 45.100 0.001 0.000 0.502 83 G HN 0.000 8.291 8.290 0.001 0.000 0.925