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 2osg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIGVLLMKSR ANEEYGLRLG SQIFVKEMTR TGLATKDGNL HEGDIILKIN DATA SEQUENCE GTVTENMSLT DARKLIEKSR GKLQLVVLRD SLE 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 4.469 4.480 -0.019 0.000 0.227 1 M C 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 I N -0.914 119.647 120.570 -0.016 0.000 2.548 2 I HA 0.328 4.490 4.170 -0.013 0.000 0.287 2 I C -0.913 175.193 176.117 -0.017 0.000 1.103 2 I CA -0.000 61.291 61.300 -0.014 0.000 1.049 2 I CB 0.994 38.987 38.000 -0.013 0.000 1.232 2 I HN -0.054 8.145 8.210 -0.019 0.000 0.429 3 G N 4.260 113.050 108.800 -0.017 0.000 2.437 3 G HA2 0.266 4.212 3.960 -0.024 0.000 0.319 3 G HA3 0.266 4.214 3.960 -0.020 0.000 0.319 3 G C -0.910 173.978 174.900 -0.020 0.000 1.158 3 G CA -0.772 44.316 45.100 -0.020 0.000 0.899 3 G HN 0.017 8.298 8.290 -0.014 0.000 0.502 4 V N 0.390 120.288 119.914 -0.026 0.000 2.638 4 V HA 0.119 4.229 4.120 -0.016 0.000 0.306 4 V C -0.583 175.491 176.094 -0.032 0.000 1.052 4 V CA -0.515 61.770 62.300 -0.024 0.000 0.885 4 V CB 2.245 34.054 31.823 -0.023 0.000 0.999 4 V HN -0.069 8.102 8.190 -0.032 0.000 0.424 5 L N 5.789 126.999 121.223 -0.020 0.000 2.265 5 L HA 0.273 4.589 4.340 -0.040 0.000 0.289 5 L C -0.665 176.203 176.870 -0.004 0.000 1.033 5 L CA -0.548 54.280 54.840 -0.020 0.000 0.814 5 L CB 0.437 42.493 42.059 -0.004 0.000 1.203 5 L HN 0.177 8.400 8.230 -0.012 0.000 0.423 6 L N 4.897 126.106 121.223 -0.024 0.000 2.282 6 L HA 0.385 4.763 4.340 0.064 0.000 0.288 6 L C -0.779 176.201 176.870 0.182 0.000 1.033 6 L CA -0.289 54.577 54.840 0.045 0.000 0.807 6 L CB 1.203 43.252 42.059 -0.017 0.000 1.209 6 L HN 0.215 8.396 8.230 -0.081 0.000 0.423 7 M N 3.051 122.777 119.600 0.210 0.000 2.471 7 M HA 0.349 4.987 4.480 0.264 0.000 0.309 7 M C -0.784 175.629 176.300 0.188 0.000 1.186 7 M CA -1.187 54.241 55.300 0.215 0.000 1.008 7 M CB 1.262 33.920 32.600 0.097 0.000 1.551 7 M HN 0.082 8.460 8.290 0.146 0.000 0.477 8 K N 1.096 121.503 120.400 0.012 0.000 2.183 8 K HA 0.121 4.244 4.320 -0.330 0.000 0.274 8 K C -0.618 175.916 176.600 -0.110 0.000 1.009 8 K CA 0.105 56.255 56.287 -0.227 0.000 0.888 8 K CB 0.969 33.233 32.500 -0.393 0.000 1.078 8 K HN 0.323 8.606 8.250 0.054 0.000 0.459 9 S N 3.205 118.842 115.700 -0.105 0.000 2.809 9 S HA 0.078 4.519 4.470 -0.049 0.000 0.248 9 S C -1.563 172.998 174.600 -0.066 0.000 1.071 9 S CA 0.458 58.622 58.200 -0.060 0.000 1.059 9 S CB 0.550 63.733 63.200 -0.030 0.000 0.923 9 S HN 0.441 8.669 8.310 -0.137 0.000 0.516 10 R N 0.823 121.267 120.500 -0.093 0.000 2.523 10 R HA 0.071 4.377 4.340 -0.056 0.000 0.278 10 R C -1.307 174.942 176.300 -0.085 0.000 1.150 10 R CA 0.165 56.219 56.100 -0.078 0.000 0.987 10 R CB 1.088 31.343 30.300 -0.076 0.000 1.232 10 R HN -0.569 7.564 8.270 -0.127 0.061 0.424 11 A N 6.645 129.430 122.820 -0.059 0.000 2.988 11 A HA 0.268 4.549 4.320 -0.064 0.000 0.288 11 A C -0.923 176.636 177.584 -0.043 0.000 1.385 11 A CA 0.137 52.142 52.037 -0.052 0.000 1.001 11 A CB -0.716 18.261 19.000 -0.038 0.000 1.071 11 A HN 0.510 8.632 8.150 -0.048 0.000 0.608 12 N N -1.228 117.443 118.700 -0.048 0.000 2.516 12 N HA 0.066 4.789 4.740 -0.028 0.000 0.197 12 N C -0.189 175.300 175.510 -0.035 0.000 1.064 12 N CA 0.595 53.623 53.050 -0.035 0.000 0.866 12 N CB 1.415 39.884 38.487 -0.031 0.000 1.255 12 N HN -0.025 8.223 8.380 -0.061 0.096 0.447 13 E N -1.920 118.250 120.200 -0.049 0.000 2.425 13 E HA 0.137 4.468 4.350 -0.031 0.000 0.272 13 E C -1.648 174.910 176.600 -0.070 0.000 1.061 13 E CA -1.051 55.324 56.400 -0.042 0.000 0.877 13 E CB 2.263 31.948 29.700 -0.025 0.000 1.590 13 E HN -0.248 8.072 8.360 -0.065 0.000 0.462 14 E N -0.275 119.901 120.200 -0.040 0.000 2.605 14 E HA 0.011 4.303 4.350 -0.097 0.000 0.255 14 E C 0.966 177.534 176.600 -0.053 0.000 1.369 14 E CA -0.519 55.859 56.400 -0.037 0.000 1.017 14 E CB 0.469 30.203 29.700 0.056 0.000 1.086 14 E HN 0.220 8.572 8.360 -0.014 0.000 0.605 15 Y N -1.067 119.235 120.300 0.002 0.000 2.384 15 Y HA -0.271 4.280 4.550 0.001 0.000 0.289 15 Y C 0.581 176.482 175.900 0.002 0.000 1.152 15 Y CA 1.160 59.261 58.100 0.002 0.000 1.258 15 Y CB 0.112 38.573 38.460 0.002 0.000 0.979 15 Y HN 0.067 8.498 8.280 0.251 0.000 0.549 16 G N -0.629 108.254 108.800 0.138 0.000 2.176 16 G HA2 -0.226 3.770 3.960 0.061 0.000 0.252 16 G HA3 -0.226 3.770 3.960 0.061 0.000 0.252 16 G C -0.818 174.129 174.900 0.078 0.000 1.024 16 G CA -0.022 45.127 45.100 0.080 0.000 0.755 16 G HN -0.232 8.099 8.290 0.140 0.042 0.507 17 L N -0.720 120.559 121.223 0.093 0.000 2.272 17 L HA 0.098 4.465 4.340 0.044 0.000 0.289 17 L C -0.686 176.204 176.870 0.033 0.000 1.032 17 L CA -0.652 54.219 54.840 0.052 0.000 0.810 17 L CB 0.939 43.017 42.059 0.032 0.000 1.205 17 L HN -0.441 7.843 8.230 0.131 0.025 0.422 18 R N 4.373 124.887 120.500 0.024 0.000 2.198 18 R HA 0.159 4.511 4.340 0.020 0.000 0.339 18 R C -0.720 175.587 176.300 0.011 0.000 1.020 18 R CA -0.604 55.507 56.100 0.018 0.000 0.864 18 R CB 0.556 30.866 30.300 0.018 0.000 1.105 18 R HN 0.274 8.557 8.270 0.023 0.000 0.463 19 L N 4.235 125.463 121.223 0.008 0.000 2.287 19 L HA 0.270 4.612 4.340 0.003 0.000 0.287 19 L C 0.499 177.376 176.870 0.011 0.000 1.022 19 L CA -0.152 54.691 54.840 0.005 0.000 0.814 19 L CB 0.675 42.733 42.059 -0.003 0.000 1.217 19 L HN 0.366 8.602 8.230 0.010 0.000 0.420 20 G N 2.872 111.680 108.800 0.013 0.000 2.667 20 G HA2 0.464 4.435 3.960 0.018 0.000 0.310 20 G HA3 0.464 4.435 3.960 0.019 0.000 0.310 20 G C -1.623 173.293 174.900 0.027 0.000 1.259 20 G CA -0.444 44.667 45.100 0.019 0.000 1.019 20 G HN 0.309 8.606 8.290 0.011 0.000 0.496 21 S N 0.368 116.089 115.700 0.035 0.000 2.541 21 S HA 0.311 4.820 4.470 0.064 0.000 0.280 21 S C -1.307 173.331 174.600 0.064 0.000 1.112 21 S CA -0.046 58.188 58.200 0.056 0.000 0.925 21 S CB 2.464 65.696 63.200 0.054 0.000 1.067 21 S HN 0.199 8.527 8.310 0.030 0.000 0.479 22 Q N 0.271 120.133 119.800 0.104 0.000 2.413 22 Q HA 0.574 5.061 4.340 0.070 -0.106 0.276 22 Q C -1.088 175.007 176.000 0.158 0.000 1.099 22 Q CA -1.667 54.202 55.803 0.109 0.000 0.814 22 Q CB 3.389 32.189 28.738 0.104 0.000 1.379 22 Q HN 0.160 8.513 8.270 0.137 0.000 0.436 23 I N 2.379 122.998 120.570 0.082 0.000 2.325 23 I HA 0.189 4.296 4.170 -0.105 0.000 0.291 23 I C -1.195 174.959 176.117 0.061 0.000 1.019 23 I CA 0.231 61.525 61.300 -0.009 0.000 1.302 23 I CB 0.086 38.054 38.000 -0.054 0.000 1.401 23 I HN -0.110 8.136 8.210 0.060 0.000 0.485 24 F N 4.609 124.562 119.950 0.005 0.000 2.613 24 F HA 0.775 5.403 4.527 0.010 -0.095 0.342 24 F C -0.855 174.949 175.800 0.007 0.000 1.066 24 F CA -3.479 54.526 58.000 0.008 0.000 1.002 24 F CB 2.345 41.351 39.000 0.009 0.000 1.319 24 F HN -0.131 7.781 8.300 -0.646 0.000 0.495 25 V N 1.169 121.210 119.914 0.211 0.000 2.341 25 V HA -0.098 4.017 4.120 -0.009 0.000 0.248 25 V C -0.003 176.178 176.094 0.145 0.000 1.107 25 V CA 0.573 62.930 62.300 0.095 0.000 1.069 25 V CB -1.055 30.829 31.823 0.103 0.000 1.177 25 V HN 0.050 8.431 8.190 0.319 0.000 0.492 26 K N 8.871 129.246 120.400 -0.041 0.000 2.025 26 K HA -0.222 4.242 4.320 0.240 0.000 0.207 26 K C -1.105 175.525 176.600 0.049 0.000 1.049 26 K CA 1.881 58.182 56.287 0.023 0.000 0.933 26 K CB 0.505 32.926 32.500 -0.131 0.000 0.714 26 K HN 0.187 8.327 8.250 -0.183 0.000 0.438 27 E N -5.709 114.492 120.200 0.002 0.000 2.388 27 E HA 0.135 4.635 4.350 0.003 -0.148 0.281 27 E C -1.530 175.062 176.600 -0.012 0.000 1.046 27 E CA -0.944 55.455 56.400 -0.002 0.000 0.825 27 E CB 2.015 31.712 29.700 -0.004 0.000 1.243 27 E HN -0.425 7.920 8.360 -0.025 0.000 0.438 28 M N 0.178 119.770 119.600 -0.013 0.000 2.658 28 M HA 0.324 4.796 4.480 -0.013 0.000 0.295 28 M C -0.350 175.943 176.300 -0.012 0.000 1.248 28 M CA -0.314 54.979 55.300 -0.012 0.000 0.843 28 M CB 1.660 34.255 32.600 -0.007 0.000 1.749 28 M HN 0.227 8.507 8.290 -0.016 0.000 0.464 29 T N 1.925 116.473 114.554 -0.010 0.000 2.901 29 T HA -0.006 4.338 4.350 -0.009 0.000 0.301 29 T C -0.353 174.342 174.700 -0.007 0.000 1.012 29 T CA -0.502 61.593 62.100 -0.008 0.000 1.135 29 T CB 0.904 69.769 68.868 -0.007 0.000 0.936 29 T HN 0.002 8.237 8.240 -0.009 0.000 0.539 30 R N 5.735 126.231 120.500 -0.008 0.000 2.590 30 R HA -0.205 4.130 4.340 -0.008 0.000 0.274 30 R C -0.475 175.823 176.300 -0.003 0.000 1.061 30 R CA 1.284 57.380 56.100 -0.007 0.000 1.081 30 R CB 0.554 30.849 30.300 -0.007 0.000 0.984 30 R HN 0.175 8.440 8.270 -0.008 0.000 0.448 31 T N -2.929 111.624 114.554 -0.001 0.000 4.146 31 T HA -0.400 3.951 4.350 0.003 0.000 0.336 31 T C -1.026 173.674 174.700 0.001 0.000 0.762 31 T CA 0.501 62.602 62.100 0.001 0.000 1.914 31 T CB -1.863 67.005 68.868 0.000 0.000 1.897 31 T HN 0.235 8.474 8.240 -0.002 0.000 0.862 32 G N -1.951 106.850 108.800 0.001 0.000 2.642 32 G HA2 0.235 4.196 3.960 0.001 0.000 0.291 32 G HA3 0.235 4.196 3.960 0.001 0.000 0.291 32 G C -0.509 174.394 174.900 0.005 0.000 1.345 32 G CA -1.816 43.286 45.100 0.002 0.000 1.043 32 G HN -0.611 7.655 8.290 0.001 0.025 0.528 33 L N -0.425 120.801 121.223 0.005 0.000 2.141 33 L HA -0.262 4.083 4.340 0.007 0.000 0.209 33 L C 2.103 178.980 176.870 0.011 0.000 1.094 33 L CA 2.993 57.837 54.840 0.007 0.000 0.763 33 L CB -0.246 41.817 42.059 0.006 0.000 0.908 33 L HN 0.428 8.660 8.230 0.003 0.000 0.437 34 A N -2.664 120.163 122.820 0.011 0.000 1.930 34 A HA -0.117 4.377 4.320 0.020 -0.162 0.215 34 A C 1.946 179.544 177.584 0.023 0.000 1.176 34 A CA 2.593 54.640 52.037 0.017 0.000 0.632 34 A CB -0.367 18.641 19.000 0.014 0.000 0.819 34 A HN 0.197 8.330 8.150 0.008 0.021 0.445 35 T N -3.777 110.786 114.554 0.016 0.000 2.942 35 T HA -0.244 4.121 4.350 0.025 0.000 0.265 35 T C 1.375 176.088 174.700 0.022 0.000 1.062 35 T CA 2.264 64.374 62.100 0.018 0.000 1.139 35 T CB -0.687 68.184 68.868 0.005 0.000 0.883 35 T HN -0.083 8.163 8.240 0.010 0.000 0.468 36 K N 0.193 120.603 120.400 0.017 0.000 2.097 36 K HA -0.237 4.092 4.320 0.015 0.000 0.206 36 K C 1.109 177.721 176.600 0.019 0.000 1.049 36 K CA 2.206 58.502 56.287 0.016 0.000 0.933 36 K CB 0.129 32.636 32.500 0.011 0.000 0.717 36 K HN -0.187 8.072 8.250 0.013 0.000 0.442 37 D N -4.979 115.434 120.400 0.022 0.000 2.379 37 D HA 0.087 4.739 4.640 0.019 0.000 0.218 37 D C 0.268 176.588 176.300 0.033 0.000 1.006 37 D CA -0.486 53.528 54.000 0.023 0.000 0.893 37 D CB 1.267 42.078 40.800 0.019 0.000 1.019 37 D HN -0.705 7.665 8.370 0.021 0.013 0.503 38 G N 1.006 109.834 108.800 0.046 0.000 2.289 38 G HA2 -0.343 3.730 3.960 0.095 0.000 0.280 38 G HA3 -0.343 3.666 3.960 0.082 0.000 0.280 38 G C 0.324 175.265 174.900 0.068 0.000 1.089 38 G CA 0.554 45.700 45.100 0.076 0.000 0.939 38 G HN 0.015 8.221 8.290 0.040 0.107 0.499 39 N N -0.884 117.848 118.700 0.053 0.000 2.084 39 N HA -0.324 4.435 4.740 0.032 0.000 0.190 39 N C -0.240 175.304 175.510 0.057 0.000 1.030 39 N CA 2.026 55.102 53.050 0.043 0.000 0.849 39 N CB 0.400 38.906 38.487 0.032 0.000 1.012 39 N HN -0.228 8.180 8.380 0.047 0.000 0.423 40 L N -1.662 119.609 121.223 0.081 0.000 2.401 40 L HA 0.111 4.509 4.340 0.097 0.000 0.266 40 L C -1.577 175.397 176.870 0.174 0.000 0.991 40 L CA -0.922 53.981 54.840 0.106 0.000 0.818 40 L CB 3.766 45.873 42.059 0.080 0.000 1.321 40 L HN -0.512 7.764 8.230 0.076 0.000 0.413 41 H N 1.989 121.079 119.070 0.032 0.000 2.481 41 H HA 0.245 4.818 4.556 0.028 0.000 0.339 41 H C -0.181 175.179 175.328 0.054 0.000 1.131 41 H CA -1.097 54.971 56.048 0.033 0.000 1.301 41 H CB 3.083 32.858 29.762 0.022 0.000 1.476 41 H HN 0.077 8.785 8.280 0.226 -0.293 0.529 42 E N 3.238 123.424 120.200 -0.024 0.000 2.491 42 E HA -0.443 4.149 4.350 0.085 -0.190 0.250 42 E C 0.044 176.701 176.600 0.095 0.000 1.061 42 E CA 1.918 58.339 56.400 0.035 0.000 0.942 42 E CB -0.770 28.911 29.700 -0.032 0.000 0.957 42 E HN 0.519 8.733 8.360 -0.243 0.000 0.480 43 G N 5.263 114.185 108.800 0.203 0.000 2.253 43 G HA2 -0.376 3.642 3.960 0.098 0.000 0.209 43 G HA3 -0.376 3.572 3.960 -0.020 0.000 0.209 43 G C -0.328 174.605 174.900 0.055 0.000 0.997 43 G CA -0.363 44.791 45.100 0.090 0.000 0.640 43 G HN 0.571 8.923 8.290 0.287 0.110 0.496 44 D N 1.944 122.427 120.400 0.138 0.000 2.458 44 D HA -0.094 4.581 4.640 0.058 0.000 0.243 44 D C -0.512 175.882 176.300 0.156 0.000 1.146 44 D CA 1.414 55.481 54.000 0.111 0.000 0.877 44 D CB 0.274 41.143 40.800 0.115 0.000 1.176 44 D HN -0.257 8.045 8.370 0.165 0.167 0.461 45 I N -3.286 117.343 120.570 0.098 0.000 2.436 45 I HA 0.297 4.599 4.170 0.219 0.000 0.289 45 I C -0.835 175.341 176.117 0.099 0.000 1.083 45 I CA -0.229 61.145 61.300 0.123 0.000 1.372 45 I CB -0.161 37.877 38.000 0.063 0.000 1.408 45 I HN -0.007 8.233 8.210 0.051 0.000 0.516 46 I N 4.194 124.829 120.570 0.109 0.000 2.428 46 I HA 0.070 4.417 4.170 0.058 -0.142 0.289 46 I C -0.898 175.249 176.117 0.050 0.000 1.019 46 I CA -0.025 61.316 61.300 0.067 0.000 1.351 46 I CB 0.694 38.726 38.000 0.054 0.000 1.412 46 I HN 0.006 8.306 8.210 0.150 0.000 0.513 47 L N 5.691 126.936 121.223 0.036 0.000 2.286 47 L HA 0.237 4.595 4.340 0.030 0.000 0.203 47 L C -1.161 175.721 176.870 0.020 0.000 1.068 47 L CA 0.823 55.679 54.840 0.027 0.000 0.811 47 L CB 2.223 44.295 42.059 0.022 0.000 0.989 47 L HN 0.965 9.089 8.230 0.033 0.126 0.467 48 K N -3.910 116.501 120.400 0.018 0.000 2.502 48 K HA 0.435 4.906 4.320 0.011 -0.144 0.257 48 K C -2.045 174.561 176.600 0.011 0.000 0.938 48 K CA -0.850 55.444 56.287 0.012 0.000 0.819 48 K CB 3.739 36.245 32.500 0.010 0.000 1.333 48 K HN -0.868 7.394 8.250 0.020 0.000 0.434 49 I N 1.075 121.649 120.570 0.007 0.000 2.500 49 I HA 0.645 5.044 4.170 0.006 -0.225 0.286 49 I C -0.420 175.698 176.117 0.002 0.000 1.063 49 I CA -0.921 60.381 61.300 0.004 0.000 1.062 49 I CB 2.327 40.327 38.000 -0.000 0.000 1.223 49 I HN 1.070 9.162 8.210 0.005 0.121 0.435 50 N N 6.104 124.805 118.700 0.002 0.000 2.727 50 N HA -0.303 4.439 4.740 0.002 0.000 0.249 50 N C 0.388 175.899 175.510 0.001 0.000 1.048 50 N CA 1.277 54.328 53.050 0.001 0.000 0.714 50 N CB -1.442 37.045 38.487 -0.001 0.000 0.959 50 N HN 1.056 9.310 8.380 0.004 0.128 0.544 51 G N -7.098 101.704 108.800 0.003 0.000 2.153 51 G HA2 -0.402 3.560 3.960 0.004 0.000 0.252 51 G HA3 -0.402 3.559 3.960 0.002 0.000 0.252 51 G C -0.906 173.995 174.900 0.002 0.000 0.994 51 G CA 0.513 45.614 45.100 0.003 0.000 0.698 51 G HN 0.196 8.484 8.290 0.004 0.005 0.521 52 T N 1.910 116.465 114.554 0.002 0.000 2.841 52 T HA 0.267 4.618 4.350 0.002 0.000 0.283 52 T C -0.808 173.894 174.700 0.004 0.000 1.000 52 T CA -1.064 61.037 62.100 0.002 0.000 0.977 52 T CB 2.577 71.445 68.868 -0.000 0.000 0.979 52 T HN -0.419 7.641 8.240 0.003 0.181 0.446 53 V N 5.546 125.463 119.914 0.004 0.000 2.901 53 V HA -0.214 3.911 4.120 0.008 0.000 0.307 53 V C 0.402 176.500 176.094 0.007 0.000 1.084 53 V CA 1.686 63.990 62.300 0.007 0.000 1.184 53 V CB 0.130 31.957 31.823 0.007 0.000 0.941 53 V HN 0.591 8.783 8.190 0.004 0.000 0.493 54 T N 1.838 116.399 114.554 0.012 0.000 3.252 54 T HA 0.122 4.477 4.350 0.007 0.000 0.286 54 T C -1.183 173.531 174.700 0.022 0.000 1.013 54 T CA -0.238 61.870 62.100 0.014 0.000 0.914 54 T CB 0.481 69.360 68.868 0.019 0.000 1.131 54 T HN 0.170 8.418 8.240 0.014 0.000 0.529 55 E N 0.603 120.814 120.200 0.020 0.000 2.176 55 E HA 0.158 4.527 4.350 0.032 0.000 0.267 55 E C -0.337 176.274 176.600 0.019 0.000 0.893 55 E CA -0.677 55.738 56.400 0.024 0.000 0.761 55 E CB 2.221 31.934 29.700 0.022 0.000 1.133 55 E HN -0.260 8.047 8.360 0.015 0.063 0.409 56 N N 0.954 119.667 118.700 0.021 0.000 2.955 56 N HA -0.399 4.396 4.740 0.019 -0.043 0.230 56 N C -0.501 175.015 175.510 0.011 0.000 0.891 56 N CA 1.935 54.995 53.050 0.017 0.000 1.002 56 N CB -1.026 37.469 38.487 0.014 0.000 1.063 56 N HN 0.882 9.279 8.380 0.028 0.000 0.601 57 M N -0.274 119.331 119.600 0.008 0.000 2.245 57 M HA -0.046 4.435 4.480 0.002 0.000 0.330 57 M C -0.672 175.627 176.300 -0.003 0.000 1.098 57 M CA 0.421 55.722 55.300 0.002 0.000 1.172 57 M CB 0.706 33.306 32.600 -0.001 0.000 1.467 57 M HN -0.379 7.798 8.290 0.011 0.120 0.454 58 S N 2.869 118.566 115.700 -0.006 0.000 2.564 58 S HA 0.016 4.482 4.470 -0.008 0.000 0.278 58 S C 1.456 176.043 174.600 -0.021 0.000 1.333 58 S CA -0.422 57.772 58.200 -0.011 0.000 1.048 58 S CB 1.265 64.460 63.200 -0.009 0.000 0.900 58 S HN 0.280 8.587 8.310 -0.005 0.000 0.505 59 L N 6.352 127.558 121.223 -0.028 0.000 2.012 59 L HA -0.259 4.045 4.340 -0.060 0.000 0.210 59 L C 1.605 178.450 176.870 -0.042 0.000 1.073 59 L CA 3.235 58.047 54.840 -0.046 0.000 0.748 59 L CB 0.156 42.184 42.059 -0.051 0.000 0.891 59 L HN 0.692 8.910 8.230 -0.021 0.000 0.431 60 T N -2.231 112.305 114.554 -0.030 0.000 2.720 60 T HA -0.411 3.921 4.350 -0.029 0.000 0.268 60 T C 1.523 176.208 174.700 -0.024 0.000 1.037 60 T CA 4.381 66.466 62.100 -0.026 0.000 1.144 60 T CB -0.714 68.143 68.868 -0.018 0.000 0.864 60 T HN -0.371 7.854 8.240 -0.025 0.000 0.444 61 D N 1.106 121.494 120.400 -0.021 0.000 2.097 61 D HA -0.219 4.412 4.640 -0.015 0.000 0.195 61 D C 1.757 178.045 176.300 -0.021 0.000 0.989 61 D CA 2.808 56.798 54.000 -0.017 0.000 0.827 61 D CB -0.271 40.521 40.800 -0.013 0.000 0.966 61 D HN -0.125 8.141 8.370 -0.020 0.092 0.456 62 A N 0.274 123.077 122.820 -0.028 0.000 1.908 62 A HA -0.323 3.981 4.320 -0.025 0.000 0.218 62 A C 2.052 179.614 177.584 -0.036 0.000 1.181 62 A CA 3.078 55.095 52.037 -0.033 0.000 0.627 62 A CB -0.537 18.435 19.000 -0.047 0.000 0.818 62 A HN -0.124 8.008 8.150 -0.029 0.000 0.445 63 R N -2.147 118.329 120.500 -0.041 0.000 2.092 63 R HA -0.262 4.051 4.340 -0.044 0.000 0.231 63 R C 2.240 178.523 176.300 -0.028 0.000 1.119 63 R CA 3.053 59.129 56.100 -0.039 0.000 0.970 63 R CB -0.079 30.196 30.300 -0.042 0.000 0.864 63 R HN -0.148 8.096 8.270 -0.043 0.000 0.440 64 K N -0.038 120.348 120.400 -0.023 0.000 2.097 64 K HA -0.228 4.082 4.320 -0.017 0.000 0.205 64 K C 2.124 178.715 176.600 -0.015 0.000 1.050 64 K CA 3.271 59.548 56.287 -0.017 0.000 0.938 64 K CB -0.093 32.398 32.500 -0.015 0.000 0.718 64 K HN -0.326 7.826 8.250 -0.024 0.084 0.442 65 L N -0.457 120.757 121.223 -0.016 0.000 2.042 65 L HA -0.338 3.996 4.340 -0.010 0.000 0.210 65 L C 1.775 178.638 176.870 -0.012 0.000 1.076 65 L CA 3.503 58.335 54.840 -0.012 0.000 0.749 65 L CB 0.022 42.074 42.059 -0.012 0.000 0.893 65 L HN 0.106 8.326 8.230 -0.018 0.000 0.432 66 I N -3.702 116.859 120.570 -0.016 0.000 2.315 66 I HA -0.511 3.652 4.170 -0.012 0.000 0.248 66 I C 1.243 177.353 176.117 -0.013 0.000 1.117 66 I CA 3.493 64.784 61.300 -0.015 0.000 1.404 66 I CB -0.267 37.721 38.000 -0.020 0.000 1.071 66 I HN -0.704 7.495 8.210 -0.020 0.000 0.419 67 E N -2.318 117.873 120.200 -0.014 0.000 2.047 67 E HA -0.298 4.045 4.350 -0.012 0.000 0.191 67 E C 1.161 177.756 176.600 -0.009 0.000 0.987 67 E CA 2.232 58.625 56.400 -0.012 0.000 0.799 67 E CB 0.471 30.163 29.700 -0.013 0.000 0.752 67 E HN -0.538 7.732 8.360 -0.016 0.080 0.449 68 K N -4.629 115.766 120.400 -0.009 0.000 2.283 68 K HA -0.138 4.179 4.320 -0.007 0.000 0.202 68 K C 1.700 178.297 176.600 -0.006 0.000 1.048 68 K CA 1.442 57.725 56.287 -0.007 0.000 0.948 68 K CB -0.005 32.491 32.500 -0.007 0.000 0.742 68 K HN 0.010 8.146 8.250 -0.010 0.108 0.458 69 S N 1.418 117.115 115.700 -0.006 0.000 4.051 69 S HA -0.084 4.383 4.470 -0.004 0.000 0.215 69 S C -1.027 173.571 174.600 -0.004 0.000 1.289 69 S CA -0.563 57.634 58.200 -0.005 0.000 0.907 69 S CB -1.139 62.057 63.200 -0.005 0.000 1.603 69 S HN -0.456 7.707 8.310 -0.008 0.142 0.453 70 R N 7.507 128.005 120.500 -0.004 0.000 2.220 70 R HA -0.070 4.268 4.340 -0.004 0.000 0.340 70 R C 0.323 176.622 176.300 -0.002 0.000 1.076 70 R CA 0.270 56.368 56.100 -0.003 0.000 0.920 70 R CB -0.218 30.080 30.300 -0.003 0.000 1.062 70 R HN -0.129 8.094 8.270 -0.004 0.045 0.469 71 G N 7.460 116.259 108.800 -0.002 0.000 1.672 71 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.110 71 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.110 71 G C -1.759 173.141 174.900 -0.000 0.000 1.946 71 G CA -0.258 44.841 45.100 -0.001 0.000 1.302 71 G HN 0.211 8.500 8.290 -0.002 0.000 0.416 72 K N 2.095 122.495 120.400 -0.000 0.000 2.397 72 K HA 0.319 4.640 4.320 0.001 0.000 0.253 72 K C -1.640 174.961 176.600 0.001 0.000 0.932 72 K CA -0.608 55.680 56.287 0.001 0.000 0.795 72 K CB 0.759 33.260 32.500 0.001 0.000 1.159 72 K HN 0.019 8.269 8.250 -0.000 0.000 0.424 73 L N -0.572 120.652 121.223 0.001 0.000 2.362 73 L HA 0.377 4.764 4.340 0.001 -0.046 0.271 73 L C -1.086 175.786 176.870 0.003 0.000 1.002 73 L CA -0.829 54.012 54.840 0.001 0.000 0.818 73 L CB 2.635 44.694 42.059 -0.000 0.000 1.298 73 L HN 0.094 8.325 8.230 0.002 0.000 0.420 74 Q N 1.715 121.517 119.800 0.004 0.000 2.309 74 Q HA 0.359 4.703 4.340 0.007 0.000 0.264 74 Q C -1.617 174.387 176.000 0.007 0.000 1.008 74 Q CA -1.016 54.791 55.803 0.006 0.000 0.853 74 Q CB 2.690 31.431 28.738 0.005 0.000 1.314 74 Q HN 0.178 8.704 8.270 0.002 -0.254 0.448 75 L N 3.920 125.150 121.223 0.011 0.000 2.438 75 L HA 0.674 5.191 4.340 0.013 -0.169 0.270 75 L C -0.676 176.204 176.870 0.017 0.000 0.972 75 L CA -0.929 53.919 54.840 0.014 0.000 0.831 75 L CB 2.516 44.587 42.059 0.018 0.000 1.273 75 L HN 0.247 8.484 8.230 0.011 0.000 0.405 76 V N 4.788 124.713 119.914 0.018 0.000 2.483 76 V HA 0.299 4.428 4.120 0.016 0.000 0.295 76 V C -1.459 174.650 176.094 0.024 0.000 1.035 76 V CA -1.133 61.178 62.300 0.018 0.000 0.896 76 V CB 2.170 34.002 31.823 0.014 0.000 0.986 76 V HN 1.094 9.193 8.190 0.018 0.102 0.447 77 V N 4.121 124.048 119.914 0.022 0.000 2.864 77 V HA 0.543 4.823 4.120 0.034 -0.140 0.314 77 V C -0.860 175.245 176.094 0.018 0.000 1.073 77 V CA -2.237 60.078 62.300 0.026 0.000 0.956 77 V CB 2.490 34.330 31.823 0.027 0.000 1.023 77 V HN 0.116 8.317 8.190 0.018 0.000 0.435 78 L N 4.707 125.941 121.223 0.019 0.000 2.280 78 L HA 0.284 4.630 4.340 0.010 0.000 0.287 78 L C -0.975 175.899 176.870 0.006 0.000 1.023 78 L CA -0.296 54.551 54.840 0.012 0.000 0.819 78 L CB 0.549 42.616 42.059 0.013 0.000 1.212 78 L HN -0.165 8.080 8.230 0.025 0.000 0.420 79 R N 4.506 125.007 120.500 0.002 0.000 3.752 79 R HA -0.241 4.096 4.340 -0.005 0.000 0.536 79 R C -1.280 175.016 176.300 -0.007 0.000 0.241 79 R CA 0.921 57.019 56.100 -0.003 0.000 1.666 79 R CB 0.273 30.570 30.300 -0.005 0.000 1.026 79 R HN 0.382 8.653 8.270 0.002 0.000 0.556 80 D N -1.696 118.696 120.400 -0.013 0.000 6.041 80 D HA -0.161 4.463 4.640 -0.026 0.000 0.239 80 D C -1.227 175.056 176.300 -0.029 0.000 1.667 80 D CA 1.225 55.211 54.000 -0.023 0.000 1.478 80 D CB -0.067 40.721 40.800 -0.020 0.000 0.683 80 D HN 0.246 8.608 8.370 -0.013 0.000 0.375 81 S N 4.309 119.986 115.700 -0.038 0.000 3.608 81 S HA 0.160 4.605 4.470 -0.040 0.000 0.234 81 S C 0.097 174.658 174.600 -0.065 0.000 1.077 81 S CA 1.158 59.333 58.200 -0.043 0.000 0.827 81 S CB 0.977 64.161 63.200 -0.028 0.000 0.964 81 S HN 0.172 8.459 8.310 -0.038 0.000 0.547 82 L N 0.436 121.625 121.223 -0.057 0.000 2.471 82 L HA 0.229 4.521 4.340 -0.079 0.000 0.186 82 L C -0.325 176.500 176.870 -0.075 0.000 1.191 82 L CA 1.024 55.825 54.840 -0.065 0.000 0.835 82 L CB -0.044 41.990 42.059 -0.042 0.000 1.092 82 L HN -0.098 8.106 8.230 -0.044 0.000 0.495 83 E N 0.000 120.169 120.200 -0.051 0.000 2.725 83 E HA 0.000 4.331 4.350 -0.032 0.000 0.291 83 E CA 0.000 56.374 56.400 -0.044 0.000 0.976 83 E CB 0.000 29.669 29.700 -0.052 0.000 0.812 83 E HN 0.000 8.336 8.360 -0.041 0.000 0.440