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 2ogh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSIENLKSFD PFADTGDDET ATSNYIHIRI QQRNGRKTLT TVQGVPEEYD DATA SEQUENCE LKRILKVLKK DFACNGNIVK DPEMGEIIQL QGDQRAKVCE FMISQLGLQK DATA SEQUENCE KNIKIHGF 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 4.478 4.480 -0.003 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 S N -0.296 115.403 115.700 -0.002 0.000 2.806 2 S HA 0.550 5.020 4.470 -0.000 0.000 0.315 2 S C -1.322 173.278 174.600 0.000 0.000 1.127 2 S CA -0.380 57.820 58.200 -0.001 0.000 0.918 2 S CB 1.447 64.646 63.200 -0.002 0.000 1.240 2 S HN 0.001 8.310 8.310 -0.002 0.000 0.552 3 I N 1.928 122.500 120.570 0.002 0.000 2.668 3 I HA 0.094 4.266 4.170 0.003 0.000 0.276 3 I C -1.210 174.910 176.117 0.006 0.000 1.139 3 I CA 0.249 61.551 61.300 0.004 0.000 1.133 3 I CB -0.215 37.788 38.000 0.005 0.000 1.327 3 I HN 0.176 8.388 8.210 0.002 0.000 0.520 4 E N 4.215 124.418 120.200 0.005 0.000 2.393 4 E HA -0.281 4.072 4.350 0.005 0.000 0.169 4 E C -1.032 175.573 176.600 0.008 0.000 1.591 4 E CA 0.578 56.982 56.400 0.008 0.000 0.661 4 E CB -0.567 29.141 29.700 0.013 0.000 1.097 4 E HN 0.236 8.598 8.360 0.003 0.000 0.356 5 N N -0.260 118.441 118.700 0.001 0.000 2.387 5 N HA 0.055 4.799 4.740 0.006 0.000 0.259 5 N C -1.696 173.806 175.510 -0.013 0.000 1.369 5 N CA -0.399 52.651 53.050 -0.001 0.000 0.867 5 N CB 0.626 39.113 38.487 0.000 0.000 1.341 5 N HN -0.147 8.232 8.380 -0.002 0.000 0.495 6 L N -0.065 121.146 121.223 -0.020 0.000 2.334 6 L HA 0.168 4.485 4.340 -0.039 0.000 0.272 6 L C -0.197 176.631 176.870 -0.070 0.000 1.020 6 L CA -0.421 54.396 54.840 -0.039 0.000 0.812 6 L CB 1.310 43.348 42.059 -0.034 0.000 1.264 6 L HN -0.532 7.690 8.230 -0.013 0.000 0.439 7 K N 1.177 121.514 120.400 -0.105 0.000 4.361 7 K HA -0.269 3.933 4.320 -0.198 0.000 0.294 7 K C -1.301 175.141 176.600 -0.264 0.000 0.970 7 K CA 0.284 56.452 56.287 -0.197 0.000 0.913 7 K CB -1.861 30.514 32.500 -0.209 0.000 1.583 7 K HN 0.367 8.565 8.250 -0.086 0.000 0.438 8 S N -0.393 115.195 115.700 -0.187 0.000 2.545 8 S HA -0.032 4.399 4.470 -0.064 0.000 0.275 8 S C -0.125 174.363 174.600 -0.185 0.000 1.299 8 S CA -0.297 57.831 58.200 -0.120 0.000 1.048 8 S CB 0.807 63.987 63.200 -0.034 0.000 0.938 8 S HN -0.291 7.934 8.310 -0.142 0.000 0.496 9 F N 2.370 122.322 119.950 0.004 0.000 2.371 9 F HA 0.100 4.628 4.527 0.002 0.000 0.329 9 F C 0.014 175.824 175.800 0.016 0.000 1.107 9 F CA 0.512 58.516 58.000 0.006 0.000 1.137 9 F CB 1.058 40.060 39.000 0.002 0.000 1.214 9 F HN 0.249 8.670 8.300 0.201 0.000 0.536 10 D N 0.952 121.503 120.400 0.251 0.000 2.552 10 D HA 0.355 5.080 4.640 0.141 0.000 0.239 10 D C -1.968 174.436 176.300 0.173 0.000 1.139 10 D CA -1.160 52.938 54.000 0.164 0.000 0.914 10 D CB 1.154 42.025 40.800 0.118 0.000 1.461 10 D HN -0.217 8.341 8.370 0.314 0.000 0.462 11 P HA 0.287 4.792 4.420 0.142 0.000 0.282 11 P C -1.511 175.948 177.300 0.266 0.000 1.286 11 P CA -0.166 63.027 63.100 0.155 0.000 0.777 11 P CB 1.207 32.966 31.700 0.099 0.000 1.184 12 F N -1.224 118.741 119.950 0.026 0.000 2.229 12 F HA -0.076 4.464 4.527 0.023 0.000 0.319 12 F C -0.725 175.084 175.800 0.014 0.000 0.865 12 F CA 0.253 58.266 58.000 0.022 0.000 1.087 12 F CB 0.542 39.556 39.000 0.024 0.000 1.159 12 F HN -0.105 8.321 8.300 0.211 0.000 0.669 13 A N 0.831 123.702 122.820 0.084 0.000 6.507 13 A HA -0.226 4.114 4.320 0.034 0.000 0.242 13 A C -1.548 175.994 177.584 -0.070 0.000 2.201 13 A CA 0.146 52.176 52.037 -0.012 0.000 0.699 13 A CB -0.686 18.279 19.000 -0.059 0.000 0.971 13 A HN -0.404 7.859 8.150 0.188 0.000 0.369 14 D N -2.380 117.981 120.400 -0.065 0.000 2.610 14 D HA 0.156 4.732 4.640 -0.107 0.000 0.271 14 D C -0.782 175.478 176.300 -0.067 0.000 1.174 14 D CA -0.599 53.364 54.000 -0.062 0.000 0.949 14 D CB 1.383 42.184 40.800 0.002 0.000 1.430 14 D HN -0.031 8.310 8.370 -0.048 0.000 0.467 15 T N 0.582 115.104 114.554 -0.052 0.000 2.852 15 T HA 0.171 4.490 4.350 -0.051 0.000 0.281 15 T C -0.140 174.546 174.700 -0.022 0.000 0.993 15 T CA -0.802 61.272 62.100 -0.042 0.000 0.933 15 T CB 0.620 69.464 68.868 -0.039 0.000 1.187 15 T HN 0.148 8.363 8.240 -0.042 0.000 0.559 16 G N 0.677 109.467 108.800 -0.017 0.000 2.730 16 G HA2 0.112 4.068 3.960 -0.006 0.000 0.291 16 G HA3 0.112 4.068 3.960 -0.008 0.000 0.291 16 G C -1.328 173.570 174.900 -0.003 0.000 1.456 16 G CA -0.098 44.997 45.100 -0.008 0.000 0.996 16 G HN 0.045 8.323 8.290 -0.019 0.000 0.528 17 D N 1.500 121.900 120.400 0.000 0.000 2.369 17 D HA -0.057 4.585 4.640 0.003 0.000 0.241 17 D C -0.673 175.633 176.300 0.009 0.000 1.271 17 D CA 0.616 54.619 54.000 0.004 0.000 0.942 17 D CB 0.716 41.518 40.800 0.004 0.000 1.129 17 D HN 0.038 8.408 8.370 -0.000 0.000 0.476 18 D N -1.138 119.272 120.400 0.016 0.000 2.530 18 D HA 0.037 4.689 4.640 0.019 0.000 0.193 18 D C -1.665 174.656 176.300 0.036 0.000 1.243 18 D CA -0.140 53.873 54.000 0.022 0.000 0.803 18 D CB 1.245 42.057 40.800 0.020 0.000 1.955 18 D HN -0.110 8.270 8.370 0.017 0.000 0.529 19 E N 3.282 123.505 120.200 0.037 0.000 2.151 19 E HA 0.286 4.680 4.350 0.074 0.000 0.275 19 E C 0.467 177.096 176.600 0.049 0.000 0.936 19 E CA -0.591 55.841 56.400 0.054 0.000 0.777 19 E CB 1.536 31.266 29.700 0.049 0.000 1.108 19 E HN 0.240 8.617 8.360 0.029 0.000 0.401 20 T N 0.034 114.624 114.554 0.059 0.000 2.904 20 T HA -0.046 4.320 4.350 0.028 0.000 0.243 20 T C -0.227 174.492 174.700 0.031 0.000 1.024 20 T CA 0.626 62.748 62.100 0.037 0.000 1.158 20 T CB 0.472 69.356 68.868 0.026 0.000 0.867 20 T HN 0.355 8.646 8.240 0.085 0.000 0.429 21 A N 3.411 126.256 122.820 0.041 0.000 2.518 21 A HA 0.258 4.600 4.320 0.036 0.000 0.295 21 A C -1.704 175.913 177.584 0.056 0.000 1.052 21 A CA 0.158 52.214 52.037 0.033 0.000 0.824 21 A CB 1.303 20.306 19.000 0.005 0.000 1.325 21 A HN -0.294 7.892 8.150 0.060 0.000 0.394 22 T N 2.176 116.775 114.554 0.075 0.000 2.829 22 T HA 0.300 4.753 4.350 0.171 0.000 0.282 22 T C -0.766 173.980 174.700 0.075 0.000 0.990 22 T CA -0.425 61.742 62.100 0.111 0.000 1.028 22 T CB 0.516 69.448 68.868 0.106 0.000 0.951 22 T HN -0.221 8.054 8.240 0.060 0.000 0.460 23 S N 0.712 116.465 115.700 0.088 0.000 1.962 23 S HA -0.030 4.476 4.470 0.060 0.000 0.193 23 S C -1.828 172.819 174.600 0.079 0.000 0.756 23 S CA 0.306 58.544 58.200 0.064 0.000 1.439 23 S CB 0.748 63.969 63.200 0.036 0.000 0.887 23 S HN 0.574 8.963 8.310 0.132 0.000 0.347 24 N N -2.023 116.730 118.700 0.088 0.000 3.392 24 N HA 0.101 5.126 4.740 0.140 -0.201 0.223 24 N C -1.782 173.781 175.510 0.087 0.000 1.137 24 N CA 0.426 53.541 53.050 0.108 0.000 0.991 24 N CB 0.758 39.300 38.487 0.091 0.000 1.602 24 N HN -0.635 7.787 8.380 0.070 0.000 0.702 25 Y N 0.686 121.013 120.300 0.044 0.000 2.503 25 Y HA -0.022 4.551 4.550 0.039 0.000 0.277 25 Y C -0.956 174.975 175.900 0.053 0.000 1.102 25 Y CA 1.986 60.111 58.100 0.041 0.000 1.261 25 Y CB 2.536 41.013 38.460 0.029 0.000 1.096 25 Y HN -0.296 8.006 8.280 0.304 0.161 0.546 26 I N -8.946 111.742 120.570 0.198 0.000 2.627 26 I HA 0.480 4.877 4.170 0.147 -0.139 0.288 26 I C -2.144 174.060 176.117 0.146 0.000 1.202 26 I CA -1.549 59.843 61.300 0.154 0.000 1.050 26 I CB 2.845 40.925 38.000 0.133 0.000 1.264 26 I HN -0.847 7.481 8.210 0.197 0.000 0.429 27 H N 8.469 127.577 119.070 0.062 0.000 2.487 27 H HA 0.484 5.168 4.556 0.065 -0.089 0.333 27 H C -1.341 174.022 175.328 0.057 0.000 1.114 27 H CA -1.096 54.987 56.048 0.059 0.000 1.310 27 H CB 2.190 31.980 29.762 0.048 0.000 1.462 27 H HN 0.024 8.443 8.280 0.233 0.000 0.516 28 I N 5.627 125.863 120.570 -0.556 0.000 2.529 28 I HA 0.369 4.648 4.170 -0.133 -0.188 0.284 28 I C -2.042 173.854 176.117 -0.369 0.000 1.088 28 I CA -0.978 60.140 61.300 -0.304 0.000 1.062 28 I CB 2.131 40.064 38.000 -0.111 0.000 1.218 28 I HN 0.941 8.586 8.210 -0.762 0.108 0.442 29 R N 7.480 127.864 120.500 -0.193 0.000 2.439 29 R HA 0.472 4.824 4.340 0.019 0.000 0.310 29 R C -2.403 173.901 176.300 0.006 0.000 0.955 29 R CA -2.000 54.085 56.100 -0.024 0.000 0.853 29 R CB 3.063 33.406 30.300 0.072 0.000 1.171 29 R HN 0.069 8.293 8.270 -0.076 0.000 0.449 30 I N 1.796 122.381 120.570 0.024 0.000 2.577 30 I HA 0.555 4.705 4.170 -0.032 0.000 0.305 30 I C -0.980 175.092 176.117 -0.075 0.000 0.986 30 I CA -1.967 59.319 61.300 -0.023 0.000 1.189 30 I CB 2.176 40.159 38.000 -0.028 0.000 1.355 30 I HN 0.421 8.672 8.210 0.069 0.000 0.476 31 Q N 3.524 123.239 119.800 -0.141 0.000 2.284 31 Q HA 0.373 4.433 4.340 -0.468 0.000 0.269 31 Q C -1.877 173.975 176.000 -0.247 0.000 1.026 31 Q CA -0.614 55.029 55.803 -0.267 0.000 0.831 31 Q CB 3.484 32.120 28.738 -0.170 0.000 1.322 31 Q HN 0.151 8.358 8.270 -0.106 0.000 0.419 32 Q N 2.187 121.774 119.800 -0.355 0.000 2.553 32 Q HA 0.303 4.554 4.340 -0.148 0.000 0.293 32 Q C -0.459 175.425 176.000 -0.194 0.000 1.038 32 Q CA -0.758 54.915 55.803 -0.216 0.000 0.777 32 Q CB 3.507 32.145 28.738 -0.166 0.000 1.487 32 Q HN 0.164 8.069 8.270 -0.608 0.000 0.426 33 R N 0.629 121.072 120.500 -0.095 0.000 2.652 33 R HA 0.143 4.464 4.340 -0.032 0.000 0.372 33 R C -0.861 175.428 176.300 -0.018 0.000 1.104 33 R CA -0.369 55.706 56.100 -0.041 0.000 1.072 33 R CB 0.178 30.465 30.300 -0.020 0.000 1.367 33 R HN 0.699 8.922 8.270 -0.079 0.000 0.577 34 N N -2.219 116.464 118.700 -0.028 0.000 2.727 34 N HA -0.266 4.466 4.740 -0.014 0.000 0.249 34 N C -1.035 174.471 175.510 -0.007 0.000 1.048 34 N CA 0.973 54.018 53.050 -0.009 0.000 0.714 34 N CB -1.161 37.335 38.487 0.015 0.000 0.959 34 N HN -0.087 8.244 8.380 -0.058 0.015 0.544 35 G N -1.908 106.883 108.800 -0.015 0.000 2.573 35 G HA2 0.131 4.088 3.960 -0.006 0.000 0.178 35 G HA3 0.131 4.085 3.960 -0.010 0.000 0.178 35 G C -0.278 174.613 174.900 -0.014 0.000 1.706 35 G CA 1.123 46.216 45.100 -0.011 0.000 0.760 35 G HN -0.008 8.526 8.290 -0.025 -0.259 0.778 36 R N -1.344 119.146 120.500 -0.017 0.000 3.246 36 R HA -0.033 4.297 4.340 -0.017 0.000 0.144 36 R C -0.684 175.604 176.300 -0.021 0.000 0.772 36 R CA 0.123 56.213 56.100 -0.016 0.000 1.364 36 R CB 0.956 31.249 30.300 -0.011 0.000 1.665 36 R HN -0.014 8.246 8.270 -0.018 0.000 0.520 37 K N 2.679 123.067 120.400 -0.021 0.000 2.366 37 K HA -0.129 4.179 4.320 -0.019 0.000 0.279 37 K C -1.047 175.533 176.600 -0.034 0.000 1.098 37 K CA 0.497 56.770 56.287 -0.023 0.000 1.087 37 K CB -0.165 32.323 32.500 -0.021 0.000 0.901 37 K HN -0.084 8.155 8.250 -0.018 0.000 0.463 38 T N 5.583 120.118 114.554 -0.032 0.000 2.837 38 T HA 0.101 4.421 4.350 -0.051 0.000 0.285 38 T C -1.651 173.027 174.700 -0.037 0.000 0.984 38 T CA 0.152 62.228 62.100 -0.040 0.000 1.049 38 T CB 1.464 70.311 68.868 -0.035 0.000 0.947 38 T HN -0.220 8.004 8.240 -0.025 0.000 0.472 39 L N 6.496 127.691 121.223 -0.047 0.000 2.431 39 L HA 0.485 4.808 4.340 -0.027 0.000 0.266 39 L C -2.572 174.275 176.870 -0.039 0.000 0.978 39 L CA -0.573 54.244 54.840 -0.038 0.000 0.822 39 L CB 4.075 46.110 42.059 -0.040 0.000 1.310 39 L HN -0.066 8.127 8.230 -0.061 0.000 0.409 40 T N 2.961 117.502 114.554 -0.022 0.000 2.991 40 T HA 0.542 4.996 4.350 -0.020 -0.116 0.303 40 T C -0.679 174.025 174.700 0.007 0.000 1.015 40 T CA -1.045 61.047 62.100 -0.012 0.000 1.007 40 T CB 2.493 71.355 68.868 -0.010 0.000 1.034 40 T HN 0.434 8.665 8.240 -0.016 0.000 0.446 41 T N 2.342 116.909 114.554 0.022 0.000 2.929 41 T HA 0.680 5.180 4.350 0.043 -0.125 0.284 41 T C -1.266 173.492 174.700 0.096 0.000 1.014 41 T CA -1.932 60.202 62.100 0.057 0.000 1.051 41 T CB 2.118 71.029 68.868 0.072 0.000 1.028 41 T HN 0.927 9.175 8.240 0.014 0.000 0.485 42 V N 0.153 120.139 119.914 0.121 0.000 3.087 42 V HA 0.698 5.149 4.120 0.197 -0.213 0.306 42 V C -3.009 173.178 176.094 0.155 0.000 1.187 42 V CA -2.090 60.301 62.300 0.152 0.000 0.999 42 V CB 4.320 36.202 31.823 0.098 0.000 1.049 42 V HN 0.595 8.735 8.190 0.094 0.106 0.431 43 Q N 4.667 124.576 119.800 0.182 0.000 2.511 43 Q HA 0.307 4.696 4.340 0.082 0.000 0.289 43 Q C -0.870 175.196 176.000 0.110 0.000 1.021 43 Q CA -1.518 54.353 55.803 0.112 0.000 0.785 43 Q CB 3.742 32.506 28.738 0.043 0.000 1.472 43 Q HN 0.213 8.615 8.270 0.221 0.000 0.411 44 G N 0.548 109.391 108.800 0.071 0.000 2.163 44 G HA2 -0.340 3.637 3.960 0.030 0.000 0.213 44 G HA3 -0.340 3.667 3.960 0.079 0.000 0.213 44 G C -1.363 173.581 174.900 0.074 0.000 0.991 44 G CA -0.121 45.016 45.100 0.062 0.000 0.653 44 G HN 0.455 8.775 8.290 0.050 0.000 0.518 45 V N 1.398 121.365 119.914 0.087 0.000 2.599 45 V HA -0.032 4.163 4.120 0.126 0.000 0.300 45 V C -0.690 175.463 176.094 0.098 0.000 1.034 45 V CA -1.019 61.350 62.300 0.115 0.000 1.115 45 V CB 0.315 32.225 31.823 0.145 0.000 0.934 45 V HN -0.183 8.056 8.190 0.081 0.000 0.485 46 P HA 0.155 4.614 4.420 0.065 0.000 0.275 46 P C -0.067 177.291 177.300 0.098 0.000 1.270 46 P CA -0.904 62.250 63.100 0.090 0.000 0.791 46 P CB 0.990 32.745 31.700 0.092 0.000 1.089 47 E N -0.896 119.348 120.200 0.073 0.000 2.152 47 E HA -0.229 4.154 4.350 0.054 0.000 0.192 47 E C 1.181 177.832 176.600 0.085 0.000 0.983 47 E CA 2.131 58.569 56.400 0.063 0.000 0.818 47 E CB -0.291 29.434 29.700 0.042 0.000 0.758 47 E HN 0.234 8.631 8.360 0.062 0.000 0.467 48 E N -3.666 116.598 120.200 0.107 0.000 2.331 48 E HA -0.221 4.190 4.350 0.101 0.000 0.199 48 E C -1.058 175.684 176.600 0.237 0.000 1.008 48 E CA 1.335 57.815 56.400 0.133 0.000 0.843 48 E CB 0.148 29.916 29.700 0.114 0.000 0.761 48 E HN 0.064 8.461 8.360 0.096 0.021 0.507 49 Y N -1.307 119.014 120.300 0.035 0.000 2.426 49 Y HA 0.123 4.695 4.550 0.036 0.000 0.325 49 Y C -1.618 174.299 175.900 0.027 0.000 0.989 49 Y CA -0.842 57.280 58.100 0.038 0.000 1.284 49 Y CB 1.340 39.832 38.460 0.053 0.000 1.104 49 Y HN -0.860 7.394 8.280 0.235 0.168 0.481 50 D N 4.950 125.264 120.400 -0.143 0.000 2.451 50 D HA 0.086 4.700 4.640 -0.044 0.000 0.259 50 D C 0.666 176.850 176.300 -0.194 0.000 1.201 50 D CA -0.659 53.269 54.000 -0.119 0.000 1.028 50 D CB 1.716 42.459 40.800 -0.095 0.000 1.095 50 D HN 0.129 8.380 8.370 -0.199 0.000 0.539 51 L N -0.655 120.501 121.223 -0.113 0.000 2.217 51 L HA -0.200 4.085 4.340 -0.093 0.000 0.211 51 L C 2.065 178.855 176.870 -0.133 0.000 1.107 51 L CA 3.134 57.913 54.840 -0.101 0.000 0.783 51 L CB -0.210 41.817 42.059 -0.054 0.000 0.919 51 L HN 0.425 8.609 8.230 -0.077 0.000 0.442 52 K N -0.600 119.715 120.400 -0.141 0.000 2.167 52 K HA -0.223 4.036 4.320 -0.102 0.000 0.203 52 K C 2.114 178.600 176.600 -0.189 0.000 1.052 52 K CA 2.775 58.984 56.287 -0.130 0.000 0.956 52 K CB -0.191 32.253 32.500 -0.094 0.000 0.735 52 K HN 0.240 8.381 8.250 -0.131 0.031 0.451 53 R N -1.175 119.136 120.500 -0.315 0.000 2.115 53 R HA -0.168 4.019 4.340 -0.254 0.000 0.226 53 R C 2.211 178.148 176.300 -0.604 0.000 1.100 53 R CA 2.414 58.240 56.100 -0.456 0.000 0.980 53 R CB -0.603 29.320 30.300 -0.629 0.000 0.875 53 R HN -0.060 7.929 8.270 -0.317 0.091 0.445 54 I N -0.275 119.893 120.570 -0.669 0.000 2.584 54 I HA -0.204 3.909 4.170 -0.094 0.000 0.255 54 I C 0.727 176.783 176.117 -0.100 0.000 1.145 54 I CA 2.458 63.589 61.300 -0.283 0.000 1.462 54 I CB 0.308 38.269 38.000 -0.066 0.000 1.102 54 I HN -0.370 7.477 8.210 -0.605 0.000 0.433 55 L N -0.017 121.134 121.223 -0.120 0.000 2.240 55 L HA -0.187 4.124 4.340 -0.048 0.000 0.211 55 L C 1.300 178.131 176.870 -0.064 0.000 1.106 55 L CA 2.537 57.334 54.840 -0.070 0.000 0.793 55 L CB -0.083 41.938 42.059 -0.064 0.000 0.927 55 L HN -0.382 7.748 8.230 -0.166 0.000 0.446 56 K N -0.501 119.849 120.400 -0.082 0.000 2.116 56 K HA -0.214 4.076 4.320 -0.050 0.000 0.203 56 K C 2.259 178.831 176.600 -0.047 0.000 1.052 56 K CA 3.174 59.425 56.287 -0.060 0.000 0.952 56 K CB -0.058 32.404 32.500 -0.063 0.000 0.729 56 K HN -0.469 7.689 8.250 -0.117 0.022 0.446 57 V N -0.026 119.865 119.914 -0.039 0.000 2.453 57 V HA -0.319 3.794 4.120 -0.013 0.000 0.247 57 V C 1.894 177.944 176.094 -0.072 0.000 1.048 57 V CA 3.465 65.753 62.300 -0.019 0.000 1.049 57 V CB -0.122 31.747 31.823 0.077 0.000 0.672 57 V HN -0.512 7.642 8.190 -0.059 0.000 0.457 58 L N -1.473 119.708 121.223 -0.071 0.000 2.044 58 L HA -0.417 3.855 4.340 -0.114 0.000 0.205 58 L C 2.497 179.348 176.870 -0.032 0.000 1.075 58 L CA 3.353 58.151 54.840 -0.071 0.000 0.747 58 L CB -0.728 41.303 42.059 -0.048 0.000 0.903 58 L HN -0.094 8.105 8.230 -0.051 0.000 0.435 59 K N -2.356 118.024 120.400 -0.033 0.000 2.148 59 K HA -0.270 4.034 4.320 -0.008 0.011 0.204 59 K C 2.200 178.776 176.600 -0.040 0.000 1.050 59 K CA 2.859 59.132 56.287 -0.025 0.000 0.942 59 K CB -0.364 32.120 32.500 -0.026 0.000 0.724 59 K HN -0.376 7.850 8.250 -0.039 0.000 0.446 60 K N -1.371 118.994 120.400 -0.057 0.000 2.243 60 K HA -0.143 4.134 4.320 -0.072 0.000 0.201 60 K C 1.742 178.258 176.600 -0.141 0.000 1.051 60 K CA 1.807 58.047 56.287 -0.078 0.000 0.970 60 K CB -0.079 32.386 32.500 -0.060 0.000 0.755 60 K HN -0.492 7.621 8.250 -0.053 0.105 0.465 61 D N -0.771 119.541 120.400 -0.147 0.000 2.077 61 D HA -0.161 4.278 4.640 -0.336 0.000 0.197 61 D C 1.140 177.098 176.300 -0.570 0.000 0.983 61 D CA 3.195 57.028 54.000 -0.279 0.000 0.841 61 D CB 0.742 41.487 40.800 -0.090 0.000 0.992 61 D HN -0.262 7.859 8.370 -0.096 0.191 0.450 62 F N -3.809 116.120 119.950 -0.036 0.000 2.671 62 F HA 0.175 4.694 4.527 -0.013 0.000 0.384 62 F C -1.666 174.119 175.800 -0.025 0.000 1.351 62 F CA -0.932 57.055 58.000 -0.022 0.000 1.151 62 F CB 1.014 40.004 39.000 -0.017 0.000 1.147 62 F HN -0.615 7.736 8.300 0.085 0.000 0.513 63 A N -1.158 121.701 122.820 0.066 0.000 2.519 63 A HA -0.382 4.029 4.320 0.010 -0.085 0.297 63 A C -0.809 176.804 177.584 0.048 0.000 1.472 63 A CA 0.626 52.687 52.037 0.040 0.000 0.739 63 A CB -2.152 16.870 19.000 0.037 0.000 1.096 63 A HN -0.345 7.741 8.150 0.001 0.065 0.414 64 C N 0.175 119.500 119.300 0.041 0.000 2.146 64 C HA 0.039 4.516 4.460 0.029 0.000 0.338 64 C C -0.760 174.233 174.990 0.005 0.000 1.074 64 C CA -1.244 57.790 59.018 0.027 0.000 1.527 64 C CB -1.116 26.641 27.740 0.027 0.000 1.915 64 C HN -0.130 8.052 8.230 0.034 0.068 0.453 65 N N 5.175 123.876 118.700 0.003 0.000 2.394 65 N HA -0.265 4.470 4.740 -0.009 0.000 0.277 65 N C -0.623 174.884 175.510 -0.006 0.000 1.346 65 N CA 1.197 54.244 53.050 -0.005 0.000 0.910 65 N CB 0.712 39.196 38.487 -0.005 0.000 1.201 65 N HN -0.183 8.201 8.380 0.007 0.000 0.488 66 G N 3.475 112.268 108.800 -0.011 0.000 3.986 66 G HA2 0.283 4.400 3.960 -0.001 0.000 0.343 66 G HA3 0.283 4.238 3.960 -0.008 0.000 0.343 66 G C -1.535 173.357 174.900 -0.014 0.000 1.413 66 G CA -1.178 43.917 45.100 -0.008 0.000 1.143 66 G HN -0.190 8.091 8.290 -0.016 0.000 0.488 67 N N 1.599 120.293 118.700 -0.011 0.000 2.476 67 N HA 0.194 4.922 4.740 -0.020 0.000 0.287 67 N C -1.256 174.248 175.510 -0.010 0.000 1.262 67 N CA -1.580 51.462 53.050 -0.014 0.000 0.980 67 N CB 2.358 40.837 38.487 -0.013 0.000 1.163 67 N HN -0.266 8.109 8.380 -0.007 0.000 0.592 68 I N -1.344 119.219 120.570 -0.012 0.000 2.740 68 I HA 0.067 4.234 4.170 -0.005 0.000 0.303 68 I C -1.779 174.332 176.117 -0.011 0.000 1.044 68 I CA -1.793 59.501 61.300 -0.010 0.000 1.064 68 I CB 2.945 40.937 38.000 -0.013 0.000 1.249 68 I HN 0.021 8.222 8.210 -0.015 0.000 0.433 69 V N 4.943 124.850 119.914 -0.012 0.000 3.181 69 V HA 0.389 4.500 4.120 -0.014 0.000 0.308 69 V C -2.140 173.942 176.094 -0.020 0.000 1.214 69 V CA -2.179 60.112 62.300 -0.015 0.000 1.053 69 V CB 3.957 35.771 31.823 -0.015 0.000 1.069 69 V HN 0.130 8.220 8.190 -0.011 0.093 0.441 70 K N 1.260 121.647 120.400 -0.021 0.000 2.483 70 K HA 0.266 4.443 4.320 -0.027 0.126 0.256 70 K C -1.834 174.750 176.600 -0.026 0.000 0.961 70 K CA -1.058 55.215 56.287 -0.024 0.000 0.873 70 K CB 1.188 33.676 32.500 -0.019 0.000 1.107 70 K HN 0.153 8.393 8.250 -0.018 0.000 0.432 71 D N 6.846 127.224 120.400 -0.036 0.000 2.268 71 D HA 0.346 4.969 4.640 -0.030 0.000 0.249 71 D C -0.627 175.653 176.300 -0.033 0.000 1.008 71 D CA -3.395 50.582 54.000 -0.038 0.000 0.939 71 D CB 1.282 42.046 40.800 -0.059 0.000 1.170 71 D HN 0.158 8.559 8.370 -0.043 -0.057 0.468 72 P HA -0.031 4.380 4.420 -0.015 0.000 0.234 72 P C -0.253 177.036 177.300 -0.020 0.000 1.167 72 P CA 1.339 64.429 63.100 -0.017 0.000 0.763 72 P CB 0.340 32.035 31.700 -0.008 0.000 0.835 73 E N -3.741 116.440 120.200 -0.031 0.000 2.190 73 E HA -0.037 4.301 4.350 -0.020 0.000 0.191 73 E C -0.072 176.501 176.600 -0.045 0.000 0.978 73 E CA 1.019 57.397 56.400 -0.035 0.000 0.839 73 E CB 0.306 29.976 29.700 -0.050 0.000 0.787 73 E HN 0.250 8.506 8.360 -0.040 0.080 0.473 74 M N -3.434 116.134 119.600 -0.053 0.000 1.836 74 M HA 0.068 4.524 4.480 -0.039 0.000 0.176 74 M C -0.713 175.563 176.300 -0.040 0.000 1.652 74 M CA 0.472 55.742 55.300 -0.050 0.000 0.869 74 M CB 2.673 35.232 32.600 -0.069 0.000 1.562 74 M HN -0.571 7.686 8.290 -0.056 0.000 0.606 75 G N -0.156 108.617 108.800 -0.045 0.000 2.186 75 G HA2 -0.064 3.908 3.960 -0.032 0.000 0.130 75 G HA3 -0.064 3.879 3.960 -0.027 0.000 0.130 75 G C -1.167 173.715 174.900 -0.031 0.000 1.031 75 G CA -0.351 44.729 45.100 -0.033 0.000 0.697 75 G HN -0.342 7.913 8.290 -0.059 0.000 0.494 76 E N -0.591 119.586 120.200 -0.038 0.000 3.640 76 E HA 0.123 4.527 4.350 -0.021 -0.066 0.157 76 E C -1.648 174.936 176.600 -0.027 0.000 0.974 76 E CA -0.841 55.543 56.400 -0.027 0.000 1.465 76 E CB 1.052 30.740 29.700 -0.021 0.000 1.098 76 E HN -0.246 8.083 8.360 -0.052 0.000 0.414 77 I N 1.030 121.578 120.570 -0.036 0.000 2.389 77 I HA -0.039 4.114 4.170 -0.029 0.000 0.295 77 I C -0.220 175.898 176.117 0.001 0.000 1.117 77 I CA -1.533 59.751 61.300 -0.028 0.000 1.317 77 I CB -1.247 36.726 38.000 -0.045 0.000 1.431 77 I HN -0.250 7.936 8.210 -0.040 0.000 0.521 78 I N 9.201 129.784 120.570 0.021 0.000 2.576 78 I HA -0.141 4.137 4.170 0.012 -0.100 0.288 78 I C -0.708 175.426 176.117 0.028 0.000 1.126 78 I CA 0.254 61.569 61.300 0.025 0.000 1.362 78 I CB -0.903 37.122 38.000 0.042 0.000 1.419 78 I HN 0.169 8.397 8.210 0.030 0.000 0.533 79 Q N 7.258 127.066 119.800 0.013 0.000 2.288 79 Q HA 0.073 4.423 4.340 0.016 0.000 0.258 79 Q C -1.723 174.282 176.000 0.009 0.000 0.957 79 Q CA -0.660 55.149 55.803 0.010 0.000 0.919 79 Q CB 0.808 29.546 28.738 -0.001 0.000 1.185 79 Q HN 0.187 8.461 8.270 0.006 0.000 0.408 80 L N 5.098 126.327 121.223 0.010 0.000 2.372 80 L HA 0.673 5.237 4.340 0.004 -0.222 0.273 80 L C -2.065 174.805 176.870 -0.000 0.000 0.989 80 L CA -1.366 53.478 54.840 0.007 0.000 0.841 80 L CB 2.867 44.935 42.059 0.016 0.000 1.225 80 L HN 0.575 8.813 8.230 0.012 0.000 0.414 81 Q N 6.381 126.180 119.800 -0.003 0.000 2.230 81 Q HA 0.163 4.496 4.340 -0.011 0.000 0.248 81 Q C -1.083 174.914 176.000 -0.005 0.000 0.915 81 Q CA -0.702 55.096 55.803 -0.007 0.000 0.900 81 Q CB 2.921 31.654 28.738 -0.008 0.000 1.229 81 Q HN 0.553 8.821 8.270 -0.002 0.000 0.439 82 G N 4.335 113.129 108.800 -0.010 0.000 2.348 82 G HA2 -0.144 3.812 3.960 -0.007 0.000 0.606 82 G HA3 -0.144 3.814 3.960 -0.004 0.000 0.606 82 G C -1.752 173.136 174.900 -0.020 0.000 1.466 82 G CA -0.469 44.625 45.100 -0.009 0.000 0.950 82 G HN -0.384 7.898 8.290 -0.014 0.000 0.657 83 D N 0.703 121.088 120.400 -0.026 0.000 3.085 83 D HA 0.038 4.659 4.640 -0.032 0.000 0.243 83 D C -0.465 175.805 176.300 -0.050 0.000 1.232 83 D CA 0.317 54.296 54.000 -0.035 0.000 0.913 83 D CB -1.405 39.375 40.800 -0.034 0.000 1.108 83 D HN 0.359 8.716 8.370 -0.022 0.000 0.468 84 Q N -0.730 119.043 119.800 -0.046 0.000 2.333 84 Q HA 0.175 4.470 4.340 -0.076 0.000 0.365 84 Q C 0.117 176.099 176.000 -0.030 0.000 0.882 84 Q CA -0.874 54.894 55.803 -0.059 0.000 1.124 84 Q CB 0.772 29.462 28.738 -0.079 0.000 1.345 84 Q HN -0.483 7.673 8.270 -0.033 0.094 0.409 85 R N 2.088 122.573 120.500 -0.024 0.000 2.088 85 R HA -0.379 3.958 4.340 -0.005 0.000 0.232 85 R C 1.682 177.981 176.300 -0.002 0.000 1.136 85 R CA 3.750 59.843 56.100 -0.011 0.000 0.926 85 R CB -0.104 30.187 30.300 -0.015 0.000 0.837 85 R HN 0.332 8.584 8.270 -0.030 0.000 0.429 86 A N -2.069 120.746 122.820 -0.009 0.000 2.032 86 A HA -0.179 4.143 4.320 0.003 0.000 0.221 86 A C 1.917 179.509 177.584 0.013 0.000 1.165 86 A CA 2.647 54.683 52.037 -0.002 0.000 0.645 86 A CB -0.963 18.029 19.000 -0.012 0.000 0.807 86 A HN 0.251 8.391 8.150 -0.018 0.000 0.453 87 K N -1.440 118.965 120.400 0.008 0.000 2.076 87 K HA -0.150 4.206 4.320 0.059 0.000 0.204 87 K C 1.959 178.620 176.600 0.101 0.000 1.051 87 K CA 2.372 58.685 56.287 0.043 0.000 0.949 87 K CB -0.325 32.168 32.500 -0.011 0.000 0.726 87 K HN -0.183 7.912 8.250 -0.013 0.147 0.443 88 V N 0.022 119.974 119.914 0.063 0.000 2.594 88 V HA -0.413 3.762 4.120 0.092 0.000 0.253 88 V C 2.072 178.226 176.094 0.100 0.000 1.069 88 V CA 4.130 66.477 62.300 0.079 0.000 1.082 88 V CB -0.329 31.520 31.823 0.043 0.000 0.680 88 V HN 0.045 8.174 8.190 0.030 0.080 0.469 89 C N -0.723 118.619 119.300 0.071 0.000 2.492 89 C HA -0.335 4.161 4.460 0.060 0.000 0.279 89 C C 1.600 176.627 174.990 0.061 0.000 1.335 89 C CA 3.948 63.000 59.018 0.057 0.000 1.734 89 C CB -0.360 27.398 27.740 0.031 0.000 2.027 89 C HN -0.286 7.949 8.230 0.054 0.026 0.496 90 E N 0.221 120.462 120.200 0.068 0.000 2.152 90 E HA -0.227 4.131 4.350 0.014 0.000 0.192 90 E C 1.729 178.360 176.600 0.051 0.000 0.983 90 E CA 3.334 59.761 56.400 0.044 0.000 0.818 90 E CB -0.142 29.580 29.700 0.037 0.000 0.758 90 E HN -0.517 7.804 8.360 0.073 0.083 0.467 91 F N 0.184 120.131 119.950 -0.006 0.000 2.335 91 F HA -0.223 4.296 4.527 -0.014 0.000 0.296 91 F C 1.547 177.323 175.800 -0.039 0.000 1.091 91 F CA 3.109 61.102 58.000 -0.012 0.000 1.399 91 F CB 0.465 39.473 39.000 0.013 0.000 1.067 91 F HN 0.385 8.842 8.300 0.261 0.000 0.520 92 M N 0.703 120.428 119.600 0.209 0.000 2.132 92 M HA -0.382 4.171 4.480 0.120 0.000 0.263 92 M C 1.761 178.085 176.300 0.039 0.000 1.065 92 M CA 4.053 59.422 55.300 0.115 0.000 1.122 92 M CB 0.068 32.730 32.600 0.103 0.000 1.365 92 M HN -0.478 7.934 8.290 0.203 0.000 0.411 93 I N -1.290 119.293 120.570 0.022 0.000 2.286 93 I HA -0.463 3.706 4.170 -0.002 0.000 0.245 93 I C 1.778 177.864 176.117 -0.052 0.000 1.104 93 I CA 3.841 65.135 61.300 -0.011 0.000 1.397 93 I CB -0.286 37.706 38.000 -0.012 0.000 1.072 93 I HN -0.255 7.978 8.210 0.039 0.000 0.417 94 S N -1.137 114.509 115.700 -0.089 0.000 2.423 94 S HA -0.280 4.121 4.470 -0.115 0.000 0.231 94 S C 1.438 175.931 174.600 -0.179 0.000 1.014 94 S CA 3.432 61.541 58.200 -0.152 0.000 0.965 94 S CB -0.220 62.841 63.200 -0.232 0.000 0.785 94 S HN -0.358 7.908 8.310 -0.073 0.000 0.495 95 Q N 0.269 119.968 119.800 -0.167 0.000 2.339 95 Q HA -0.044 4.188 4.340 -0.181 0.000 0.205 95 Q C 1.001 176.939 176.000 -0.103 0.000 0.925 95 Q CA 1.384 57.091 55.803 -0.161 0.000 0.898 95 Q CB 0.050 28.696 28.738 -0.153 0.000 1.013 95 Q HN -0.538 7.526 8.270 -0.124 0.131 0.504 96 L N -1.979 119.207 121.223 -0.062 0.000 2.313 96 L HA -0.050 4.278 4.340 -0.019 0.000 0.214 96 L C 0.777 177.635 176.870 -0.020 0.000 1.119 96 L CA 1.028 55.855 54.840 -0.021 0.000 0.809 96 L CB 0.987 43.056 42.059 0.016 0.000 0.933 96 L HN -0.199 7.808 8.230 -0.055 0.190 0.449 97 G N -2.660 106.115 108.800 -0.041 0.000 2.327 97 G HA2 -0.283 3.648 3.960 -0.048 0.000 0.159 97 G HA3 -0.283 3.660 3.960 -0.028 0.000 0.159 97 G C -0.235 174.639 174.900 -0.044 0.000 1.056 97 G CA -0.601 44.476 45.100 -0.039 0.000 0.751 97 G HN -0.547 7.680 8.290 -0.055 0.030 0.488 98 L N -4.499 116.694 121.223 -0.051 0.000 3.550 98 L HA -0.480 3.828 4.340 -0.052 0.000 0.523 98 L C -1.674 175.152 176.870 -0.073 0.000 1.312 98 L CA 0.352 55.158 54.840 -0.056 0.000 0.864 98 L CB -2.079 39.948 42.059 -0.053 0.000 1.592 98 L HN 0.372 8.476 8.230 -0.053 0.093 0.859 99 Q N 1.176 120.936 119.800 -0.066 0.000 2.331 99 Q HA 0.042 4.269 4.340 -0.189 0.000 0.257 99 Q C -0.497 175.440 176.000 -0.104 0.000 0.957 99 Q CA -0.004 55.732 55.803 -0.112 0.000 0.923 99 Q CB 0.632 29.351 28.738 -0.031 0.000 1.212 99 Q HN -0.207 8.038 8.270 -0.042 0.000 0.443 100 K N 1.571 121.869 120.400 -0.171 0.000 2.637 100 K HA 0.201 4.488 4.320 -0.054 0.000 0.184 100 K C -0.108 176.409 176.600 -0.138 0.000 1.200 100 K CA -0.239 55.984 56.287 -0.105 0.000 1.122 100 K CB 0.154 32.614 32.500 -0.066 0.000 0.926 100 K HN 0.310 8.410 8.250 -0.249 0.000 0.535 101 K N -0.044 120.168 120.400 -0.313 0.000 2.211 101 K HA -0.234 3.979 4.320 -0.179 0.000 0.204 101 K C -0.243 176.343 176.600 -0.023 0.000 1.047 101 K CA 1.929 58.055 56.287 -0.268 0.000 0.935 101 K CB 0.338 32.445 32.500 -0.655 0.000 0.728 101 K HN -0.119 7.979 8.250 -0.508 -0.154 0.452 102 N N -4.572 114.167 118.700 0.064 0.000 3.521 102 N HA -0.018 4.768 4.740 0.077 0.000 0.228 102 N C -2.533 173.062 175.510 0.141 0.000 1.328 102 N CA -0.214 52.916 53.050 0.133 0.000 0.907 102 N CB 1.780 40.389 38.487 0.203 0.000 1.487 102 N HN -0.647 7.707 8.380 0.020 0.038 0.503 103 I N -0.057 120.571 120.570 0.096 0.000 2.586 103 I HA 0.098 4.503 4.170 0.106 -0.172 0.288 103 I C -1.307 174.847 176.117 0.061 0.000 1.147 103 I CA -0.972 60.376 61.300 0.079 0.000 1.047 103 I CB 3.885 41.911 38.000 0.044 0.000 1.244 103 I HN 0.226 8.484 8.210 0.079 0.000 0.429 104 K N 8.216 128.661 120.400 0.075 0.000 2.231 104 K HA 0.195 4.563 4.320 0.079 0.000 0.275 104 K C -1.734 174.834 176.600 -0.053 0.000 1.105 104 K CA -1.529 54.808 56.287 0.083 0.000 0.931 104 K CB -0.203 32.429 32.500 0.221 0.000 1.296 104 K HN 0.314 8.505 8.250 0.100 0.119 0.446 105 I N 4.814 125.360 120.570 -0.039 0.000 2.396 105 I HA 0.374 4.657 4.170 -0.184 -0.223 0.292 105 I C 0.389 176.503 176.117 -0.005 0.000 0.999 105 I CA -2.749 58.505 61.300 -0.078 0.000 1.310 105 I CB -0.253 37.727 38.000 -0.033 0.000 1.404 105 I HN -0.232 7.980 8.210 0.004 0.000 0.496 106 H N 7.966 126.981 119.070 -0.092 0.000 2.525 106 H HA 0.110 4.707 4.556 0.069 0.000 0.339 106 H C -0.133 175.230 175.328 0.058 0.000 1.109 106 H CA -0.055 56.013 56.048 0.032 0.000 1.352 106 H CB 2.220 32.035 29.762 0.089 0.000 1.461 106 H HN -0.165 8.110 8.280 -0.008 0.000 0.533 107 G N 5.119 113.590 108.800 -0.549 0.000 2.468 107 G HA2 0.070 3.976 3.960 -0.091 0.000 0.320 107 G HA3 0.070 3.893 3.960 -0.229 0.000 0.320 107 G C -1.152 173.575 174.900 -0.288 0.000 1.137 107 G CA -0.290 44.636 45.100 -0.290 0.000 0.984 107 G HN 0.270 8.071 8.290 -0.815 0.000 0.462 108 F N 0.000 119.884 119.950 -0.110 0.000 2.286 108 F HA 0.000 4.572 4.527 0.074 0.000 0.279 108 F CA 0.000 58.013 58.000 0.021 0.000 1.383 108 F CB 0.000 39.058 39.000 0.096 0.000 1.145 108 F HN 0.000 8.430 8.300 0.217 0.000 0.574