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 1do9_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKDVKYYTLE EIKKHNHSKS TWLILHHKVY DLTKFLEEHP GGEEVLREQA DATA SEQUENCE GGDATENFED VGHSTDAREL SKTFIIGELH PDDRSKLSKP METL 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 D HA 0.000 4.644 4.640 0.007 0.000 0.175 1 D C 0.000 176.279 176.300 -0.034 0.000 2.045 1 D CA 0.000 54.007 54.000 0.012 0.000 0.868 1 D CB 0.000 40.816 40.800 0.026 0.000 0.688 2 K N 1.586 121.957 120.400 -0.049 0.000 2.827 2 K HA 0.286 4.549 4.320 -0.095 0.000 0.186 2 K C -1.869 174.679 176.600 -0.085 0.000 1.093 2 K CA -0.632 55.612 56.287 -0.072 0.000 0.993 2 K CB 0.717 33.184 32.500 -0.054 0.000 1.199 2 K HN 0.052 8.280 8.250 -0.036 0.000 0.598 3 D N 1.996 122.324 120.400 -0.121 0.000 2.692 3 D HA 0.122 4.691 4.640 -0.118 0.000 0.303 3 D C -1.920 174.259 176.300 -0.202 0.000 1.278 3 D CA -0.194 53.726 54.000 -0.133 0.000 0.852 3 D CB 3.844 44.584 40.800 -0.101 0.000 1.375 3 D HN -0.351 7.930 8.370 -0.147 0.000 0.453 4 V N -0.549 119.224 119.914 -0.236 0.000 2.383 4 V HA 0.229 4.126 4.120 -0.373 0.000 0.261 4 V C -1.695 174.164 176.094 -0.392 0.000 0.987 4 V CA -0.684 61.396 62.300 -0.367 0.000 0.853 4 V CB 0.362 31.917 31.823 -0.446 0.000 1.095 4 V HN 0.056 8.131 8.190 -0.192 0.000 0.461 5 K N 5.377 125.560 120.400 -0.361 0.000 2.111 5 K HA 0.104 4.249 4.320 -0.291 0.000 0.249 5 K C -0.695 175.547 176.600 -0.597 0.000 1.157 5 K CA -1.091 54.925 56.287 -0.451 0.000 1.048 5 K CB -0.747 31.461 32.500 -0.487 0.000 1.498 5 K HN -0.402 7.561 8.250 -0.311 0.101 0.344 6 Y N 4.463 124.589 120.300 -0.290 0.000 2.861 6 Y HA -0.339 4.405 4.550 -0.010 -0.199 0.375 6 Y C -0.105 175.819 175.900 0.041 0.000 1.293 6 Y CA 2.159 60.204 58.100 -0.091 0.000 1.651 6 Y CB -1.159 37.208 38.460 -0.155 0.000 1.156 6 Y HN -0.366 7.712 8.280 -0.265 0.043 0.533 7 Y N 5.524 126.082 120.300 0.430 0.000 2.528 7 Y HA 0.244 4.950 4.550 0.260 0.000 0.335 7 Y C -0.387 175.527 175.900 0.024 0.000 1.093 7 Y CA -1.419 56.837 58.100 0.260 0.000 1.134 7 Y CB 4.244 42.850 38.460 0.244 0.000 1.253 7 Y HN 0.097 8.606 8.280 0.382 0.000 0.478 8 T N -2.920 111.620 114.554 -0.024 0.000 2.922 8 T HA 0.239 4.372 4.350 -0.362 0.000 0.285 8 T C 0.781 175.503 174.700 0.036 0.000 1.005 8 T CA -2.205 59.759 62.100 -0.226 0.000 1.061 8 T CB 2.074 70.771 68.868 -0.286 0.000 1.007 8 T HN 0.021 8.379 8.240 0.196 0.000 0.502 9 L N 2.227 123.472 121.223 0.038 0.000 2.043 9 L HA -0.385 4.023 4.340 0.113 0.000 0.212 9 L C 2.269 179.173 176.870 0.058 0.000 1.075 9 L CA 3.419 58.303 54.840 0.074 0.000 0.752 9 L CB -1.592 40.503 42.059 0.060 0.000 0.891 9 L HN 0.594 8.830 8.230 0.011 0.000 0.432 10 E N -2.569 117.645 120.200 0.024 0.000 2.070 10 E HA -0.394 3.954 4.350 -0.004 0.000 0.197 10 E C 1.423 178.020 176.600 -0.005 0.000 1.004 10 E CA 2.794 59.195 56.400 0.002 0.000 0.805 10 E CB -0.536 29.159 29.700 -0.008 0.000 0.744 10 E HN 0.224 8.587 8.360 0.010 0.003 0.451 11 E N -2.268 117.952 120.200 0.032 0.000 2.038 11 E HA -0.228 4.072 4.350 -0.084 0.000 0.195 11 E C 2.379 179.027 176.600 0.081 0.000 1.000 11 E CA 2.380 58.798 56.400 0.031 0.000 0.803 11 E CB 0.132 29.930 29.700 0.163 0.000 0.750 11 E HN -0.834 7.469 8.360 0.049 0.086 0.448 12 I N -0.601 120.100 120.570 0.218 0.000 2.264 12 I HA -0.458 4.059 4.170 0.577 0.000 0.248 12 I C 1.993 178.184 176.117 0.123 0.000 1.111 12 I CA 4.109 65.600 61.300 0.318 0.000 1.382 12 I CB 0.099 38.284 38.000 0.308 0.000 1.060 12 I HN -0.277 8.059 8.210 0.211 0.000 0.418 13 K N -2.098 118.324 120.400 0.036 0.000 2.546 13 K HA -0.089 4.215 4.320 -0.026 0.000 0.198 13 K C 0.128 176.656 176.600 -0.120 0.000 1.028 13 K CA 1.592 57.860 56.287 -0.032 0.000 1.150 13 K CB -0.457 32.034 32.500 -0.015 0.000 0.876 13 K HN -0.169 8.009 8.250 0.050 0.102 0.508 14 K N -2.375 117.905 120.400 -0.200 0.000 2.564 14 K HA 0.139 4.321 4.320 -0.230 0.000 0.201 14 K C -0.762 175.509 176.600 -0.548 0.000 1.086 14 K CA 0.196 56.296 56.287 -0.312 0.000 1.062 14 K CB 0.817 33.134 32.500 -0.304 0.000 0.849 14 K HN 0.018 7.940 8.250 -0.170 0.226 0.529 15 H N -2.176 116.686 119.070 -0.348 0.000 2.893 15 H HA 0.223 4.607 4.556 -0.287 0.000 0.270 15 H C -0.982 174.159 175.328 -0.310 0.000 1.095 15 H CA 0.300 56.054 56.048 -0.489 0.000 1.186 15 H CB 1.731 30.684 29.762 -1.348 0.000 1.562 15 H HN -0.633 7.501 8.280 -0.243 0.000 0.536 16 N N -0.310 118.220 118.700 -0.283 0.000 2.744 16 N HA -0.190 4.472 4.740 -0.131 0.000 0.290 16 N C -0.783 174.428 175.510 -0.500 0.000 1.206 16 N CA 0.579 53.463 53.050 -0.277 0.000 1.119 16 N CB -1.560 36.799 38.487 -0.213 0.000 1.449 16 N HN 0.126 8.305 8.380 -0.334 0.000 0.514 17 H N 3.216 122.233 119.070 -0.088 0.000 2.074 17 H HA 0.264 4.780 4.556 -0.067 0.000 0.198 17 H C -0.307 174.992 175.328 -0.047 0.000 0.938 17 H CA 1.310 57.313 56.048 -0.074 0.000 1.125 17 H CB 2.414 32.121 29.762 -0.093 0.000 1.195 17 H HN 0.269 8.509 8.280 -0.013 0.032 0.430 18 S N -4.048 111.709 115.700 0.095 0.000 2.365 18 S HA -0.048 4.441 4.470 0.031 0.000 0.126 18 S C 0.033 174.657 174.600 0.039 0.000 0.626 18 S CA 1.093 59.320 58.200 0.046 0.000 1.493 18 S CB 0.267 63.490 63.200 0.038 0.000 0.946 18 S HN 0.197 8.577 8.310 0.118 0.000 0.277 19 K N 2.536 122.959 120.400 0.038 0.000 2.446 19 K HA 0.068 4.406 4.320 0.031 0.000 0.203 19 K C -0.765 175.850 176.600 0.025 0.000 1.027 19 K CA 0.604 56.907 56.287 0.025 0.000 1.166 19 K CB -0.078 32.426 32.500 0.007 0.000 0.869 19 K HN 0.166 8.446 8.250 0.049 0.000 0.504 20 S N -3.033 112.675 115.700 0.014 0.000 3.078 20 S HA 0.153 4.621 4.470 -0.003 0.000 0.248 20 S C -0.941 173.612 174.600 -0.079 0.000 0.857 20 S CA -0.438 57.707 58.200 -0.090 0.000 1.139 20 S CB 0.707 63.794 63.200 -0.190 0.000 1.186 20 S HN -0.277 7.958 8.310 0.031 0.094 0.567 21 T N 6.438 121.035 114.554 0.071 0.000 2.669 21 T HA -0.275 4.118 4.350 0.073 0.000 0.245 21 T C -1.245 173.645 174.700 0.318 0.000 1.053 21 T CA 2.688 64.861 62.100 0.122 0.000 1.387 21 T CB -0.972 67.943 68.868 0.077 0.000 1.045 21 T HN -0.262 8.021 8.240 0.072 0.000 0.531 22 W N 4.599 125.907 121.300 0.013 0.000 2.492 22 W HA 0.660 5.487 4.660 0.016 -0.157 0.373 22 W C -0.579 175.963 176.519 0.037 0.000 1.323 22 W CA -2.128 55.227 57.345 0.017 0.000 1.406 22 W CB 2.637 32.095 29.460 -0.003 0.000 1.398 22 W HN -0.157 8.168 8.180 0.242 0.000 0.671 23 L N -8.060 113.342 121.223 0.299 0.000 3.020 23 L HA 0.306 4.809 4.340 0.170 -0.061 0.273 23 L C -2.318 174.660 176.870 0.182 0.000 1.018 23 L CA 0.395 55.344 54.840 0.183 0.000 0.950 23 L CB 2.583 44.705 42.059 0.105 0.000 1.510 23 L HN 0.241 8.645 8.230 0.291 0.000 0.404 24 I N -0.288 120.351 120.570 0.114 0.000 2.359 24 I HA 0.684 5.216 4.170 0.185 -0.251 0.284 24 I C -1.053 175.062 176.117 -0.004 0.000 1.018 24 I CA -2.629 58.733 61.300 0.105 0.000 1.173 24 I CB -0.229 37.815 38.000 0.073 0.000 1.326 24 I HN 0.468 8.722 8.210 0.073 0.000 0.462 25 L N 6.503 127.729 121.223 0.006 0.000 2.324 25 L HA 0.458 4.622 4.340 -0.293 0.000 0.274 25 L C -0.245 176.622 176.870 -0.006 0.000 1.012 25 L CA -1.007 53.702 54.840 -0.218 0.000 0.859 25 L CB 0.910 42.553 42.059 -0.693 0.000 1.224 25 L HN -0.167 8.229 8.230 0.276 0.000 0.429 26 H N 4.778 123.702 119.070 -0.243 0.000 3.006 26 H HA -0.325 3.917 4.556 -0.524 0.000 0.340 26 H C -0.848 174.373 175.328 -0.178 0.000 1.118 26 H CA 0.483 56.347 56.048 -0.306 0.000 1.110 26 H CB -2.148 27.493 29.762 -0.202 0.000 1.608 26 H HN 0.209 8.195 8.280 -0.490 0.000 0.395 27 H N -5.411 113.723 119.070 0.106 0.000 2.404 27 H HA -0.584 4.023 4.556 0.086 0.000 0.323 27 H C -1.299 174.084 175.328 0.091 0.000 1.029 27 H CA 1.666 57.771 56.048 0.095 0.000 1.111 27 H CB -1.225 28.589 29.762 0.085 0.000 1.524 27 H HN 0.278 8.244 8.280 -0.523 0.000 0.394 28 K N -3.522 116.977 120.400 0.165 0.000 2.536 28 K HA 0.230 4.549 4.320 -0.001 0.000 0.269 28 K C -2.617 174.023 176.600 0.067 0.000 0.965 28 K CA -0.642 55.684 56.287 0.064 0.000 0.860 28 K CB 4.885 37.423 32.500 0.063 0.000 1.423 28 K HN -0.577 7.762 8.250 0.160 0.007 0.438 29 V N 1.585 121.419 119.914 -0.134 0.000 2.350 29 V HA 0.461 4.768 4.120 0.051 -0.157 0.285 29 V C -1.327 174.546 176.094 -0.369 0.000 1.014 29 V CA -0.952 61.271 62.300 -0.127 0.000 0.831 29 V CB 1.082 32.827 31.823 -0.130 0.000 1.000 29 V HN 0.060 8.087 8.190 -0.271 0.000 0.433 30 Y N 7.030 127.204 120.300 -0.210 0.000 2.534 30 Y HA 0.332 4.951 4.550 -0.176 -0.175 0.329 30 Y C -1.411 174.291 175.900 -0.329 0.000 1.154 30 Y CA -1.348 56.640 58.100 -0.187 0.000 1.192 30 Y CB 3.559 42.004 38.460 -0.025 0.000 1.275 30 Y HN 0.799 9.227 8.280 0.247 0.000 0.491 31 D N -0.758 119.565 120.400 -0.129 0.000 2.575 31 D HA 0.401 5.265 4.640 0.111 -0.157 0.250 31 D C -0.967 175.223 176.300 -0.183 0.000 1.279 31 D CA -0.794 53.141 54.000 -0.108 0.000 0.925 31 D CB 1.858 42.535 40.800 -0.205 0.000 1.261 31 D HN 0.218 8.475 8.370 -0.017 0.103 0.567 32 L N 2.002 123.142 121.223 -0.139 0.000 3.110 32 L HA 0.529 4.403 4.340 -0.775 0.000 0.266 32 L C 1.100 177.926 176.870 -0.074 0.000 1.257 32 L CA -1.419 53.224 54.840 -0.329 0.000 1.038 32 L CB -0.764 41.178 42.059 -0.195 0.000 1.395 32 L HN 0.541 8.801 8.230 0.050 0.000 0.566 33 T N 3.503 118.060 114.554 0.006 0.000 2.607 33 T HA -0.376 4.000 4.350 0.043 0.000 0.267 33 T C 2.116 176.832 174.700 0.026 0.000 1.049 33 T CA 5.233 67.358 62.100 0.042 0.000 1.162 33 T CB -0.223 68.697 68.868 0.087 0.000 0.863 33 T HN 0.168 8.739 8.240 0.044 -0.305 0.424 34 K N -1.112 119.303 120.400 0.025 0.000 2.555 34 K HA -0.111 4.241 4.320 0.053 0.000 0.193 34 K C -0.087 176.582 176.600 0.115 0.000 1.032 34 K CA 1.433 57.755 56.287 0.058 0.000 1.004 34 K CB -0.965 31.575 32.500 0.067 0.000 0.804 34 K HN 0.139 8.391 8.250 0.002 0.000 0.496 35 F N -0.315 119.548 119.950 -0.145 0.000 2.721 35 F HA 0.041 4.578 4.527 0.016 0.000 0.301 35 F C -0.117 175.671 175.800 -0.019 0.000 1.096 35 F CA -0.802 57.136 58.000 -0.102 0.000 1.308 35 F CB 1.071 39.831 39.000 -0.400 0.000 1.086 35 F HN -0.566 7.609 8.300 0.048 0.154 0.587 36 L N -0.295 120.879 121.223 -0.083 0.000 1.956 36 L HA -0.508 3.746 4.340 -0.143 0.000 0.216 36 L C 2.114 178.897 176.870 -0.145 0.000 1.073 36 L CA 4.157 58.929 54.840 -0.114 0.000 0.762 36 L CB -0.571 41.466 42.059 -0.036 0.000 0.889 36 L HN -0.076 8.030 8.230 -0.006 0.121 0.433 37 E N -3.815 116.331 120.200 -0.091 0.000 2.358 37 E HA -0.177 4.132 4.350 -0.069 0.000 0.195 37 E C 0.475 177.010 176.600 -0.108 0.000 1.010 37 E CA 1.629 57.983 56.400 -0.075 0.000 0.856 37 E CB -0.612 29.069 29.700 -0.031 0.000 0.795 37 E HN 0.393 8.721 8.360 -0.052 0.000 0.504 38 E N -2.380 117.726 120.200 -0.156 0.000 2.489 38 E HA -0.021 4.311 4.350 -0.031 0.000 0.193 38 E C -0.525 175.822 176.600 -0.421 0.000 1.057 38 E CA 0.155 56.489 56.400 -0.110 0.000 0.866 38 E CB 0.132 29.916 29.700 0.139 0.000 0.916 38 E HN -0.262 7.897 8.360 -0.167 0.101 0.500 39 H N 1.444 119.951 119.070 -0.939 0.000 2.604 39 H HA 0.261 3.920 4.556 -1.495 0.000 0.306 39 H C -1.924 173.214 175.328 -0.317 0.000 1.075 39 H CA -2.908 52.499 56.048 -1.068 0.000 1.357 39 H CB 1.081 30.234 29.762 -1.014 0.000 1.426 39 H HN -0.668 7.227 8.280 -0.522 0.072 0.470 40 P HA 0.005 4.308 4.420 -0.194 0.000 0.268 40 P C -1.053 175.940 177.300 -0.512 0.000 1.485 40 P CA 0.324 63.254 63.100 -0.284 0.000 1.102 40 P CB -0.970 30.665 31.700 -0.107 0.000 1.501 41 G N 4.627 113.185 108.800 -0.403 0.000 4.142 41 G HA2 -0.085 3.755 3.960 -0.199 0.000 0.131 41 G HA3 -0.085 3.631 3.960 -0.406 0.000 0.131 41 G C -1.619 173.208 174.900 -0.121 0.000 2.153 41 G CA 0.163 45.087 45.100 -0.294 0.000 0.993 41 G HN 0.024 8.147 8.290 -0.278 0.000 0.294 42 G N -0.816 107.980 108.800 -0.007 0.000 2.772 42 G HA2 0.184 4.151 3.960 0.011 0.000 0.284 42 G HA3 0.184 4.193 3.960 0.082 0.000 0.284 42 G C -2.100 172.885 174.900 0.143 0.000 1.217 42 G CA 0.545 45.688 45.100 0.072 0.000 0.831 42 G HN -0.746 7.554 8.290 0.016 0.000 0.523 43 E N -0.788 119.460 120.200 0.080 0.000 2.926 43 E HA -0.028 4.398 4.350 -0.006 -0.080 0.232 43 E C 0.670 177.280 176.600 0.017 0.000 1.095 43 E CA 1.233 57.645 56.400 0.021 0.000 1.755 43 E CB 0.813 30.509 29.700 -0.005 0.000 2.411 43 E HN 0.091 8.493 8.360 0.070 0.000 1.046 44 E N 0.172 120.386 120.200 0.024 0.000 2.150 44 E HA -0.341 4.016 4.350 0.011 0.000 0.193 44 E C 1.355 177.970 176.600 0.025 0.000 0.985 44 E CA 3.244 59.654 56.400 0.018 0.000 0.814 44 E CB -0.253 29.456 29.700 0.015 0.000 0.752 44 E HN 0.341 8.715 8.360 0.023 0.000 0.466 45 V N -5.089 114.851 119.914 0.044 0.000 2.392 45 V HA -0.366 3.781 4.120 0.045 0.000 0.249 45 V C 1.167 177.283 176.094 0.036 0.000 1.059 45 V CA 2.879 65.211 62.300 0.054 0.000 1.051 45 V CB -0.497 31.384 31.823 0.097 0.000 0.658 45 V HN -0.237 7.973 8.190 0.057 0.014 0.455 46 L N -3.882 117.347 121.223 0.009 0.000 2.275 46 L HA -0.272 4.073 4.340 0.008 0.000 0.215 46 L C 1.647 178.528 176.870 0.019 0.000 1.119 46 L CA 1.631 56.471 54.840 -0.000 0.000 0.790 46 L CB -1.005 41.033 42.059 -0.036 0.000 0.919 46 L HN -0.400 7.729 8.230 0.001 0.101 0.443 47 R N -1.764 118.745 120.500 0.015 0.000 2.161 47 R HA -0.250 4.097 4.340 0.012 0.000 0.213 47 R C 3.032 179.337 176.300 0.008 0.000 1.055 47 R CA 2.788 58.894 56.100 0.010 0.000 0.996 47 R CB -0.149 30.153 30.300 0.003 0.000 0.901 47 R HN -0.280 7.841 8.270 0.013 0.157 0.456 48 E N -0.793 119.415 120.200 0.014 0.000 2.338 48 E HA -0.213 4.140 4.350 0.006 0.000 0.197 48 E C 0.211 176.819 176.600 0.014 0.000 1.007 48 E CA 2.429 58.837 56.400 0.013 0.000 0.849 48 E CB 0.010 29.722 29.700 0.019 0.000 0.774 48 E HN -0.316 7.948 8.360 0.020 0.108 0.506 49 Q N -5.013 114.799 119.800 0.021 0.000 2.118 49 Q HA 0.213 4.563 4.340 0.017 0.000 0.219 49 Q C -1.187 174.832 176.000 0.033 0.000 0.794 49 Q CA -1.233 54.584 55.803 0.023 0.000 1.035 49 Q CB 0.351 29.106 28.738 0.028 0.000 1.177 49 Q HN -0.372 7.871 8.270 0.024 0.042 0.478 50 A N -0.009 122.828 122.820 0.029 0.000 2.565 50 A HA -0.124 4.453 4.320 0.076 -0.211 0.237 50 A C 1.127 178.737 177.584 0.044 0.000 1.053 50 A CA 1.026 53.089 52.037 0.043 0.000 0.755 50 A CB -0.151 18.855 19.000 0.010 0.000 0.980 50 A HN -0.707 7.250 8.150 0.018 0.203 0.506 51 G N 3.271 112.130 108.800 0.098 0.000 2.269 51 G HA2 -0.424 3.653 3.960 0.195 0.000 0.277 51 G HA3 -0.424 3.656 3.960 0.063 -0.082 0.277 51 G C -0.717 174.230 174.900 0.079 0.000 1.008 51 G CA 0.815 45.981 45.100 0.110 0.000 0.774 51 G HN 0.506 8.753 8.290 0.153 0.134 0.511 52 G N -1.967 106.873 108.800 0.066 0.000 2.766 52 G HA2 0.228 4.211 3.960 0.038 0.000 0.288 52 G HA3 0.228 4.203 3.960 0.025 0.000 0.288 52 G C -2.869 172.047 174.900 0.026 0.000 1.408 52 G CA -1.209 43.914 45.100 0.038 0.000 0.852 52 G HN -0.442 7.854 8.290 0.072 0.038 0.487 53 D N -0.606 119.795 120.400 0.002 0.000 2.453 53 D HA 0.325 5.160 4.640 -0.046 -0.223 0.223 53 D C 0.322 176.601 176.300 -0.034 0.000 1.183 53 D CA -1.102 52.878 54.000 -0.033 0.000 0.933 53 D CB -1.356 39.414 40.800 -0.049 0.000 1.038 53 D HN 0.205 8.577 8.370 0.003 0.000 0.513 54 A N 3.736 126.535 122.820 -0.034 0.000 2.238 54 A HA 0.079 4.409 4.320 0.016 0.000 0.208 54 A C 0.529 178.111 177.584 -0.003 0.000 1.177 54 A CA 0.843 52.878 52.037 -0.002 0.000 0.804 54 A CB -0.215 18.796 19.000 0.018 0.000 0.823 54 A HN -0.147 7.977 8.150 -0.044 0.000 0.482 55 T N 0.837 115.329 114.554 -0.104 0.000 2.737 55 T HA -0.479 3.785 4.350 -0.144 0.000 0.269 55 T C 1.436 176.122 174.700 -0.022 0.000 1.040 55 T CA 5.401 67.397 62.100 -0.173 0.000 1.142 55 T CB -0.513 68.081 68.868 -0.457 0.000 0.861 55 T HN -0.267 7.827 8.240 -0.149 0.057 0.456 56 E N -0.041 120.147 120.200 -0.019 0.000 2.070 56 E HA -0.374 3.989 4.350 0.021 0.000 0.197 56 E C 2.310 178.959 176.600 0.081 0.000 1.004 56 E CA 3.438 59.853 56.400 0.025 0.000 0.805 56 E CB -0.623 29.084 29.700 0.012 0.000 0.744 56 E HN -0.063 8.261 8.360 -0.047 0.008 0.451 57 N N -0.205 118.557 118.700 0.104 0.000 2.092 57 N HA -0.228 4.574 4.740 0.103 0.000 0.189 57 N C 1.984 177.634 175.510 0.232 0.000 1.040 57 N CA 3.284 56.418 53.050 0.140 0.000 0.845 57 N CB 0.062 38.632 38.487 0.139 0.000 1.017 57 N HN -0.506 7.817 8.380 0.083 0.107 0.426 58 F N 1.427 121.451 119.950 0.123 0.000 2.106 58 F HA -0.453 4.324 4.527 0.417 0.000 0.299 58 F C 2.294 178.237 175.800 0.239 0.000 1.082 58 F CA 3.459 61.578 58.000 0.199 0.000 1.244 58 F CB 0.154 39.152 39.000 -0.004 0.000 0.997 58 F HN -0.004 8.481 8.300 0.309 0.000 0.486 59 E N -2.250 118.192 120.200 0.402 0.000 2.122 59 E HA -0.222 4.321 4.350 0.322 0.000 0.190 59 E C 0.724 177.408 176.600 0.141 0.000 0.977 59 E CA 2.211 58.777 56.400 0.278 0.000 0.820 59 E CB 0.027 29.859 29.700 0.220 0.000 0.770 59 E HN -0.296 8.257 8.360 0.342 0.012 0.462 60 D N -1.791 118.675 120.400 0.110 0.000 2.133 60 D HA -0.215 4.456 4.640 0.051 0.000 0.195 60 D C 2.521 178.836 176.300 0.026 0.000 0.997 60 D CA 2.831 56.866 54.000 0.059 0.000 0.840 60 D CB 0.332 41.162 40.800 0.050 0.000 0.947 60 D HN -0.221 8.160 8.370 0.131 0.067 0.452 61 V N -5.994 113.926 119.914 0.010 0.000 2.649 61 V HA 0.030 4.108 4.120 -0.069 0.000 0.248 61 V C 1.123 177.162 176.094 -0.092 0.000 1.054 61 V CA 0.455 62.707 62.300 -0.080 0.000 1.073 61 V CB 0.740 32.450 31.823 -0.189 0.000 0.699 61 V HN -0.415 7.805 8.190 0.056 0.003 0.463 62 G N 1.056 109.836 108.800 -0.033 0.000 2.401 62 G HA2 -0.447 3.547 3.960 0.056 0.000 0.283 62 G HA3 -0.447 3.509 3.960 -0.006 0.000 0.283 62 G C -0.197 174.657 174.900 -0.078 0.000 1.117 62 G CA 0.213 45.306 45.100 -0.011 0.000 1.051 62 G HN -0.490 7.654 8.290 0.025 0.160 0.510 63 H N 1.453 120.324 119.070 -0.332 0.000 2.983 63 H HA -0.217 4.176 4.556 -0.272 0.000 0.361 63 H C 0.424 175.630 175.328 -0.203 0.000 1.145 63 H CA 1.578 57.396 56.048 -0.384 0.000 1.404 63 H CB 0.748 29.995 29.762 -0.858 0.000 1.356 63 H HN -0.552 7.629 8.280 -0.165 0.000 0.612 64 S N 0.749 116.441 115.700 -0.012 0.000 2.617 64 S HA -0.023 4.442 4.470 -0.009 0.000 0.259 64 S C 0.909 175.525 174.600 0.028 0.000 1.301 64 S CA -0.026 58.175 58.200 0.003 0.000 0.984 64 S CB 0.752 63.953 63.200 0.000 0.000 0.954 64 S HN 0.064 8.354 8.310 -0.034 0.000 0.572 65 T N 2.683 117.249 114.554 0.021 0.000 2.857 65 T HA -0.206 4.164 4.350 0.033 0.000 0.266 65 T C 1.398 176.106 174.700 0.014 0.000 1.048 65 T CA 3.484 65.597 62.100 0.021 0.000 1.139 65 T CB -0.412 68.463 68.868 0.011 0.000 0.874 65 T HN 0.397 8.644 8.240 0.012 0.000 0.455 66 D N 0.199 120.608 120.400 0.014 0.000 2.182 66 D HA -0.233 4.401 4.640 -0.010 0.000 0.201 66 D C 2.120 178.419 176.300 -0.002 0.000 0.986 66 D CA 3.614 57.617 54.000 0.006 0.000 0.847 66 D CB -0.375 40.440 40.800 0.024 0.000 0.942 66 D HN 0.220 8.600 8.370 0.017 0.000 0.467 67 A N -1.236 121.608 122.820 0.040 0.000 1.929 67 A HA -0.071 4.257 4.320 0.013 0.000 0.216 67 A C 2.177 179.759 177.584 -0.004 0.000 1.176 67 A CA 2.714 54.775 52.037 0.041 0.000 0.628 67 A CB -0.504 18.597 19.000 0.168 0.000 0.816 67 A HN -0.008 8.152 8.150 0.056 0.024 0.444 68 R N -1.685 118.847 120.500 0.053 0.000 2.159 68 R HA -0.355 4.127 4.340 0.237 0.000 0.237 68 R C 2.501 178.782 176.300 -0.031 0.000 1.131 68 R CA 3.188 59.342 56.100 0.091 0.000 0.982 68 R CB -0.239 30.116 30.300 0.092 0.000 0.868 68 R HN -0.360 7.853 8.270 0.052 0.087 0.453 69 E N -0.493 119.657 120.200 -0.084 0.000 2.028 69 E HA -0.242 4.043 4.350 -0.107 0.000 0.190 69 E C 2.787 179.222 176.600 -0.274 0.000 0.984 69 E CA 2.814 59.133 56.400 -0.135 0.000 0.800 69 E CB -0.025 29.613 29.700 -0.103 0.000 0.758 69 E HN -0.490 7.704 8.360 -0.058 0.131 0.448 70 L N -0.981 119.981 121.223 -0.435 0.000 2.127 70 L HA -0.238 3.663 4.340 -0.731 0.000 0.211 70 L C 2.563 178.662 176.870 -1.286 0.000 1.089 70 L CA 2.162 56.437 54.840 -0.943 0.000 0.757 70 L CB -1.425 39.933 42.059 -1.168 0.000 0.899 70 L HN -0.464 7.570 8.230 -0.326 0.000 0.434 71 S N 0.162 115.469 115.700 -0.655 0.000 2.381 71 S HA -0.496 4.081 4.470 0.178 0.000 0.230 71 S C 1.794 176.360 174.600 -0.056 0.000 1.052 71 S CA 3.642 61.787 58.200 -0.091 0.000 1.068 71 S CB -0.230 63.015 63.200 0.075 0.000 0.918 71 S HN -0.184 7.841 8.310 -0.455 0.011 0.448 72 K N -1.678 118.623 120.400 -0.164 0.000 2.147 72 K HA -0.192 4.045 4.320 -0.138 0.000 0.205 72 K C 1.628 178.132 176.600 -0.159 0.000 1.049 72 K CA 2.184 58.382 56.287 -0.149 0.000 0.936 72 K CB -0.110 32.315 32.500 -0.126 0.000 0.722 72 K HN -0.183 7.826 8.250 -0.199 0.121 0.446 73 T N -2.356 112.077 114.554 -0.202 0.000 3.086 73 T HA 0.083 4.521 4.350 -0.063 -0.125 0.250 73 T C -0.108 174.668 174.700 0.127 0.000 1.074 73 T CA 0.567 62.617 62.100 -0.084 0.000 0.988 73 T CB -0.186 68.632 68.868 -0.083 0.000 0.988 73 T HN -0.583 7.316 8.240 -0.344 0.134 0.530 74 F N -1.262 118.621 119.950 -0.112 0.000 2.717 74 F HA 0.135 4.609 4.527 -0.089 0.000 0.297 74 F C -0.006 175.642 175.800 -0.252 0.000 1.113 74 F CA -1.915 56.029 58.000 -0.094 0.000 1.319 74 F CB 0.971 40.012 39.000 0.067 0.000 1.097 74 F HN -0.492 7.589 8.300 -0.040 0.195 0.595 75 I N 1.803 122.214 120.570 -0.264 0.000 2.752 75 I HA -0.226 3.681 4.170 -0.767 -0.198 0.289 75 I C 0.149 176.060 176.117 -0.343 0.000 1.197 75 I CA 1.685 62.668 61.300 -0.529 0.000 1.432 75 I CB 0.327 37.979 38.000 -0.579 0.000 1.359 75 I HN -0.569 7.501 8.210 -0.233 0.000 0.571 76 I N 2.489 122.809 120.570 -0.416 0.000 4.327 76 I HA 0.459 4.489 4.170 -0.234 0.000 0.331 76 I C -1.092 174.855 176.117 -0.283 0.000 1.348 76 I CA -1.378 59.718 61.300 -0.340 0.000 1.152 76 I CB 1.689 39.405 38.000 -0.474 0.000 1.151 76 I HN 0.546 8.443 8.210 -0.523 0.000 0.410 77 G N -1.400 107.203 108.800 -0.328 0.000 2.428 77 G HA2 0.157 3.876 3.960 -0.369 0.000 0.304 77 G HA3 0.157 4.158 3.960 -0.107 -0.105 0.304 77 G C -3.248 171.472 174.900 -0.300 0.000 1.303 77 G CA 0.437 45.369 45.100 -0.280 0.000 0.825 77 G HN -0.871 7.178 8.290 -0.400 0.000 0.484 78 E N -2.170 117.869 120.200 -0.268 0.000 2.408 78 E HA 0.407 4.698 4.350 -0.099 0.000 0.275 78 E C -1.421 175.270 176.600 0.151 0.000 0.935 78 E CA -2.400 53.914 56.400 -0.144 0.000 0.775 78 E CB 4.471 33.967 29.700 -0.340 0.000 1.277 78 E HN 0.061 8.279 8.360 -0.237 0.000 0.455 79 L N 1.707 123.059 121.223 0.215 0.000 2.559 79 L HA -0.200 4.429 4.340 0.292 -0.115 0.274 79 L C 0.144 177.267 176.870 0.422 0.000 1.205 79 L CA 0.748 55.763 54.840 0.292 0.000 0.907 79 L CB -0.142 42.058 42.059 0.236 0.000 1.153 79 L HN 0.277 8.607 8.230 0.166 0.000 0.490 80 H N 6.270 125.488 119.070 0.245 0.000 3.134 80 H HA -0.178 4.492 4.556 0.191 0.000 0.326 80 H C -0.071 175.278 175.328 0.034 0.000 1.017 80 H CA 0.678 56.813 56.048 0.146 0.000 1.359 80 H CB 0.424 30.237 29.762 0.084 0.000 1.300 80 H HN -0.121 8.448 8.280 0.481 0.000 0.596 81 P HA 0.010 4.404 4.420 -0.044 0.000 0.225 81 P C 0.576 177.831 177.300 -0.074 0.000 1.156 81 P CA 1.680 64.687 63.100 -0.155 0.000 0.787 81 P CB 0.266 31.744 31.700 -0.369 0.000 0.802 82 D N -1.562 118.812 120.400 -0.043 0.000 2.363 82 D HA -0.021 4.607 4.640 -0.019 0.000 0.220 82 D C -0.307 176.023 176.300 0.050 0.000 0.994 82 D CA 2.210 56.213 54.000 0.006 0.000 0.890 82 D CB -0.159 40.656 40.800 0.026 0.000 0.906 82 D HN 0.381 8.686 8.370 -0.067 0.025 0.530 83 D N -3.352 117.100 120.400 0.087 0.000 2.582 83 D HA 0.333 5.092 4.640 0.067 -0.079 0.246 83 D C -0.804 175.548 176.300 0.086 0.000 1.334 83 D CA -0.645 53.412 54.000 0.094 0.000 0.805 83 D CB 1.784 42.661 40.800 0.128 0.000 1.087 83 D HN -0.254 7.980 8.370 0.108 0.201 0.499 84 R N -3.167 117.365 120.500 0.054 0.000 2.175 84 R HA 0.082 4.447 4.340 0.042 0.000 0.202 84 R C 0.749 177.026 176.300 -0.039 0.000 1.018 84 R CA 1.440 57.550 56.100 0.017 0.000 1.029 84 R CB 1.055 31.364 30.300 0.015 0.000 0.959 84 R HN -0.698 7.596 8.270 0.040 0.000 0.480 85 S N -1.977 113.709 115.700 -0.023 0.000 2.977 85 S HA 0.056 4.502 4.470 -0.040 0.000 0.250 85 S C -1.240 173.353 174.600 -0.011 0.000 1.005 85 S CA 0.841 59.023 58.200 -0.031 0.000 1.081 85 S CB 0.645 63.821 63.200 -0.040 0.000 1.018 85 S HN 0.002 8.307 8.310 -0.009 0.000 0.539 86 K N -0.086 120.316 120.400 0.004 0.000 3.060 86 K HA 0.089 4.413 4.320 0.006 0.000 0.250 86 K C -1.040 175.571 176.600 0.019 0.000 2.263 86 K CA 0.441 56.734 56.287 0.009 0.000 1.402 86 K CB 0.948 33.452 32.500 0.007 0.000 2.541 86 K HN -0.620 7.636 8.250 0.010 0.000 0.469 87 L N -1.381 119.860 121.223 0.029 0.000 3.843 87 L HA -0.358 4.248 4.340 0.042 -0.241 0.411 87 L C -0.506 176.380 176.870 0.027 0.000 1.205 87 L CA 0.985 55.846 54.840 0.035 0.000 0.945 87 L CB -1.283 40.800 42.059 0.041 0.000 1.929 87 L HN 0.022 8.271 8.230 0.031 0.000 0.934 88 S N -1.609 114.105 115.700 0.022 0.000 2.413 88 S HA 0.067 4.548 4.470 0.018 0.000 0.170 88 S C -1.655 172.954 174.600 0.015 0.000 1.294 88 S CA 0.164 58.374 58.200 0.017 0.000 1.201 88 S CB 0.154 63.363 63.200 0.014 0.000 1.328 88 S HN 0.144 8.451 8.310 0.022 0.016 0.418 89 K N 3.171 123.582 120.400 0.017 0.000 2.575 89 K HA 0.551 4.878 4.320 0.011 0.000 0.279 89 K C -2.372 174.238 176.600 0.016 0.000 0.969 89 K CA -1.080 55.215 56.287 0.014 0.000 0.868 89 K CB -0.203 32.305 32.500 0.014 0.000 1.457 89 K HN -0.411 7.850 8.250 0.020 0.000 0.426 90 P HA 0.242 4.670 4.420 0.013 0.000 0.307 90 P C -1.358 175.951 177.300 0.016 0.000 1.306 90 P CA -0.707 62.401 63.100 0.013 0.000 0.742 90 P CB 0.887 32.592 31.700 0.010 0.000 1.349 91 M N -0.825 118.784 119.600 0.015 0.000 3.112 91 M HA 0.014 4.507 4.480 0.021 0.000 0.229 91 M C -0.664 175.644 176.300 0.014 0.000 1.673 91 M CA 0.576 55.887 55.300 0.018 0.000 1.303 91 M CB 0.741 33.352 32.600 0.020 0.000 1.159 91 M HN -0.225 8.073 8.290 0.013 0.000 0.588 92 E N 0.445 120.652 120.200 0.011 0.000 7.670 92 E HA -0.139 4.216 4.350 0.008 0.000 0.463 92 E C -1.962 174.644 176.600 0.010 0.000 0.435 92 E CA 0.649 57.055 56.400 0.009 0.000 0.770 92 E CB 0.211 29.916 29.700 0.007 0.000 0.972 92 E HN 0.061 8.428 8.360 0.011 0.000 0.272 93 T N 3.797 118.356 114.554 0.008 0.000 2.991 93 T HA 0.263 4.618 4.350 0.010 0.000 0.303 93 T C -0.362 174.342 174.700 0.007 0.000 1.015 93 T CA -0.180 61.925 62.100 0.009 0.000 1.007 93 T CB 0.553 69.427 68.868 0.010 0.000 1.034 93 T HN 0.191 8.435 8.240 0.007 0.000 0.446 94 L N 0.000 121.227 121.223 0.006 0.000 2.949 94 L HA 0.000 4.343 4.340 0.005 0.000 0.249 94 L CA 0.000 54.843 54.840 0.005 0.000 0.813 94 L CB 0.000 42.062 42.059 0.005 0.000 0.961 94 L HN 0.000 8.234 8.230 0.007 0.000 0.502