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 2pmj_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 S HA 0.000 4.470 4.470 0.000 0.000 0.327 1 S C 0.000 174.685 174.600 0.141 0.000 1.055 1 S CA 0.000 58.230 58.200 0.049 0.000 1.107 1 S CB 0.000 63.200 63.200 0.001 0.000 0.593 2 L N 0.588 121.923 121.223 0.188 0.000 2.447 2 L HA -0.016 4.323 4.340 -0.002 0.000 0.225 2 L C 2.162 179.153 176.870 0.202 0.000 1.148 2 L CA 0.878 55.881 54.840 0.271 0.000 0.808 2 L CB -0.498 41.701 42.059 0.234 0.000 0.928 2 L HN 0.699 8.929 8.230 0.000 0.000 0.448 3 L N -0.860 120.432 121.223 0.115 0.000 2.095 3 L HA -0.149 4.190 4.340 -0.002 0.000 0.204 3 L C 2.339 179.257 176.870 0.081 0.000 1.080 3 L CA 1.274 56.157 54.840 0.072 0.000 0.759 3 L CB 0.057 42.130 42.059 0.023 0.000 0.914 3 L HN 0.124 8.354 8.230 0.000 0.000 0.439 4 E N -1.145 119.081 120.200 0.044 0.000 2.112 4 E HA -0.174 4.175 4.350 -0.002 0.000 0.190 4 E C 1.774 178.547 176.600 0.290 0.000 0.979 4 E CA 0.821 57.280 56.400 0.098 0.000 0.814 4 E CB -0.271 29.249 29.700 -0.300 0.000 0.762 4 E HN 0.320 8.680 8.360 0.000 0.000 0.460 5 F N 1.021 121.052 119.950 0.134 0.000 2.134 5 F HA -0.030 4.496 4.527 -0.002 0.000 0.299 5 F C 2.138 178.002 175.800 0.107 0.000 1.097 5 F CA 1.692 59.787 58.000 0.158 0.000 1.264 5 F CB -0.827 38.301 39.000 0.214 0.000 1.001 5 F HN 0.068 8.368 8.300 0.000 0.000 0.479 6 G N -0.422 108.408 108.800 0.049 0.000 2.448 6 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.219 6 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.219 6 G C 1.775 176.661 174.900 -0.023 0.000 1.127 6 G CA 0.814 45.871 45.100 -0.072 0.000 0.766 6 G HN 0.409 8.698 8.290 0.000 0.000 0.552 7 K N -0.407 120.035 120.400 0.069 0.000 2.103 7 K HA 0.129 4.448 4.320 -0.002 0.000 0.204 7 K C 2.516 179.191 176.600 0.125 0.000 1.052 7 K CA 0.561 56.913 56.287 0.109 0.000 0.945 7 K CB -0.187 32.415 32.500 0.171 0.000 0.722 7 K HN 0.259 8.509 8.250 0.000 0.000 0.443 8 M N 0.686 120.354 119.600 0.114 0.000 2.086 8 M HA -0.176 4.303 4.480 -0.002 0.000 0.261 8 M C 1.944 178.233 176.300 -0.018 0.000 1.067 8 M CA 1.173 56.495 55.300 0.038 0.000 1.116 8 M CB -0.272 32.314 32.600 -0.024 0.000 1.348 8 M HN 0.134 8.424 8.290 0.000 0.000 0.407 9 I N 0.429 120.930 120.570 -0.114 0.000 2.151 9 I HA -0.290 3.879 4.170 -0.002 0.000 0.243 9 I C 2.488 178.573 176.117 -0.054 0.000 1.080 9 I CA 1.536 62.748 61.300 -0.147 0.000 1.339 9 I CB -1.557 36.263 38.000 -0.300 0.000 1.039 9 I HN 0.319 8.529 8.210 0.000 0.000 0.409 10 L N 1.108 122.313 121.223 -0.031 0.000 2.046 10 L HA -0.181 4.157 4.340 -0.002 0.000 0.208 10 L C 2.439 179.315 176.870 0.009 0.000 1.077 10 L CA 1.803 56.639 54.840 -0.006 0.000 0.747 10 L CB -0.710 41.351 42.059 0.003 0.000 0.896 10 L HN 0.262 8.492 8.230 0.000 0.000 0.432 11 E N -0.911 119.307 120.200 0.030 0.000 2.106 11 E HA -0.182 4.167 4.350 -0.002 0.000 0.192 11 E C 1.981 178.599 176.600 0.031 0.000 0.984 11 E CA 1.092 57.518 56.400 0.044 0.000 0.806 11 E CB -0.048 29.704 29.700 0.085 0.000 0.750 11 E HN 0.536 8.896 8.360 0.000 0.000 0.458 12 E N 0.043 120.256 120.200 0.021 0.000 2.021 12 E HA -0.100 4.249 4.350 -0.002 0.000 0.189 12 E C 2.420 179.029 176.600 0.015 0.000 0.980 12 E CA 1.834 58.245 56.400 0.018 0.000 0.803 12 E CB -0.295 29.413 29.700 0.013 0.000 0.766 12 E HN 0.350 8.710 8.360 0.000 0.000 0.449 13 T N -2.136 112.425 114.554 0.011 0.000 3.044 13 T HA 0.311 4.660 4.350 -0.002 0.000 0.255 13 T C 1.082 175.770 174.700 -0.021 0.000 1.073 13 T CA 0.788 62.891 62.100 0.006 0.000 1.125 13 T CB 0.331 69.218 68.868 0.032 0.000 0.908 13 T HN 0.343 8.583 8.240 0.000 0.000 0.480 17 L N 1.933 123.116 121.223 -0.066 0.000 2.292 17 L HA 0.323 4.662 4.340 -0.002 0.000 0.284 17 L C 1.421 178.286 176.870 -0.008 0.000 1.065 17 L CA 0.052 54.873 54.840 -0.031 0.000 0.806 17 L CB 1.456 43.497 42.059 -0.030 0.000 1.175 17 L HN 0.984 9.214 8.230 0.000 0.000 0.431 18 A N 4.918 127.747 122.820 0.015 0.000 1.869 18 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 18 A C 0.983 178.600 177.584 0.056 0.000 1.203 18 A CA 1.376 53.441 52.037 0.047 0.000 0.638 18 A CB -0.575 18.409 19.000 -0.026 0.000 0.831 18 A HN 0.588 8.738 8.150 0.000 0.000 0.450 19 I N 0.662 121.253 120.570 0.035 0.000 2.315 19 I HA 0.226 4.395 4.170 -0.002 0.000 0.291 19 I C -1.735 174.385 176.117 0.006 0.000 1.006 19 I CA -1.540 59.781 61.300 0.036 0.000 1.265 19 I CB 1.847 39.872 38.000 0.042 0.000 1.387 19 I HN 0.201 8.411 8.210 0.000 0.000 0.475 20 P HA 0.206 4.626 4.420 0.000 0.000 0.278 20 P C 0.708 178.010 177.300 0.003 0.000 1.502 20 P CA -0.042 63.069 63.100 0.018 0.000 1.114 20 P CB 0.786 32.497 31.700 0.018 0.000 1.541 21 S N -0.312 115.338 115.700 -0.085 0.000 2.382 21 S HA -0.094 4.374 4.470 -0.002 0.000 0.228 21 S C 0.685 175.052 174.600 -0.388 0.000 1.027 21 S CA 1.261 59.306 58.200 -0.258 0.000 0.991 21 S CB -0.551 62.327 63.200 -0.537 0.000 0.823 21 S HN 0.301 8.611 8.310 0.000 0.000 0.469 22 Y N -0.064 120.224 120.300 -0.021 0.000 2.675 22 Y HA 0.271 4.819 4.550 -0.004 0.000 0.248 22 Y C 1.830 177.772 175.900 0.072 0.000 1.161 22 Y CA -0.322 57.743 58.100 -0.060 0.000 1.203 22 Y CB 0.151 38.403 38.460 -0.347 0.000 1.262 22 Y HN 0.240 8.520 8.280 0.000 0.000 0.544 23 S N -1.534 114.284 115.700 0.197 0.000 2.535 23 S HA 0.059 4.528 4.470 -0.002 0.000 0.214 23 S C 1.011 175.718 174.600 0.178 0.000 0.980 23 S CA 0.472 58.787 58.200 0.193 0.000 0.907 23 S CB -0.131 63.151 63.200 0.137 0.000 0.790 23 S HN 0.186 8.496 8.310 0.000 0.000 0.510 24 S N -0.529 115.277 115.700 0.177 0.000 3.093 24 S HA 0.330 4.799 4.470 -0.002 0.000 0.251 24 S C -0.680 174.026 174.600 0.176 0.000 0.905 24 S CA -0.680 57.604 58.200 0.141 0.000 1.124 24 S CB -0.709 62.531 63.200 0.067 0.000 1.124 24 S HN 0.411 8.721 8.310 0.000 0.000 0.574 25 Y N 3.005 123.365 120.300 0.100 0.000 2.313 25 Y HA 0.552 5.101 4.550 -0.002 0.000 0.332 25 Y C 1.123 177.059 175.900 0.060 0.000 1.071 25 Y CA 1.134 59.271 58.100 0.062 0.000 1.169 25 Y CB 0.504 38.979 38.460 0.025 0.000 1.192 25 Y HN 0.637 8.917 8.280 0.000 0.000 0.487 26 G N 3.161 111.787 108.800 -0.290 0.000 2.574 26 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.282 26 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.282 26 G C 0.720 175.596 174.900 -0.040 0.000 1.257 26 G CA 0.136 45.048 45.100 -0.314 0.000 0.956 26 G HN 0.863 9.153 8.290 0.000 0.000 0.560 27 c N -1.357 117.231 118.600 -0.020 0.000 2.780 27 c HA 0.462 5.031 4.570 -0.002 0.000 0.267 27 c C 1.769 175.713 174.090 -0.243 0.000 1.266 27 c CA 1.133 57.431 56.329 -0.052 0.000 1.709 27 c CB -0.933 41.520 42.510 -0.096 0.000 1.975 27 c HN 0.495 8.725 8.230 0.000 0.000 0.582 28 Y N -1.545 118.881 120.300 0.210 0.000 2.432 28 Y HA 0.258 4.806 4.550 -0.003 0.000 0.252 28 Y C 1.208 177.284 175.900 0.292 0.000 1.097 28 Y CA -0.379 57.875 58.100 0.257 0.000 1.250 28 Y CB -0.105 38.523 38.460 0.280 0.000 1.245 28 Y HN 0.086 8.366 8.280 0.000 0.000 0.522 29 c N 1.894 120.747 118.600 0.421 0.000 2.345 29 c HA 0.571 5.140 4.570 -0.002 0.000 0.349 29 c C 1.578 175.888 174.090 0.366 0.000 1.130 29 c CA 0.582 57.162 56.329 0.418 0.000 1.574 29 c CB -0.941 41.840 42.510 0.451 0.000 2.108 29 c HN 0.937 9.167 8.230 0.000 0.000 0.516 30 G N 2.227 111.251 108.800 0.373 0.000 2.424 30 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.207 30 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.207 30 G C 0.802 175.977 174.900 0.459 0.000 1.061 30 G CA 0.367 45.682 45.100 0.358 0.000 0.657 30 G HN 0.640 8.930 8.290 0.000 0.000 0.508 31 W N 2.350 123.734 121.300 0.140 0.000 3.211 31 W HA 0.352 5.011 4.660 -0.003 0.000 0.292 31 W C 1.611 178.186 176.519 0.094 0.000 1.268 31 W CA 0.749 58.154 57.345 0.099 0.000 1.702 31 W CB 0.400 29.897 29.460 0.061 0.000 1.092 31 W HN 1.082 9.262 8.180 0.000 0.000 0.643 32 G N 1.550 110.497 108.800 0.244 0.000 2.552 32 G HA2 0.060 4.019 3.960 -0.002 0.000 0.267 32 G HA3 0.060 4.019 3.960 -0.002 0.000 0.267 32 G C 0.289 175.190 174.900 0.002 0.000 1.174 32 G CA 0.006 45.177 45.100 0.118 0.000 0.955 32 G HN 1.139 9.429 8.290 0.000 0.000 0.546 33 G N -0.902 107.808 108.800 -0.151 0.000 2.373 33 G HA2 0.557 4.516 3.960 -0.002 0.000 0.634 33 G HA3 0.557 4.516 3.960 -0.002 0.000 0.634 33 G C -0.483 174.278 174.900 -0.232 0.000 1.267 33 G CA 0.774 45.721 45.100 -0.256 0.000 1.008 33 G HN 2.231 10.521 8.290 0.000 0.000 0.497 34 K N -0.699 119.529 120.400 -0.287 0.000 2.469 34 K HA 0.849 5.167 4.320 -0.002 0.000 0.268 34 K C 0.402 176.960 176.600 -0.070 0.000 1.027 34 K CA 0.086 56.337 56.287 -0.059 0.000 0.893 34 K CB 1.790 34.300 32.500 0.016 0.000 1.460 34 K HN 2.828 11.078 8.250 0.000 0.000 0.449 35 G N -0.015 108.857 108.800 0.120 0.000 2.631 35 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.504 35 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.504 35 G C -1.179 173.837 174.900 0.194 0.000 1.306 35 G CA -0.484 44.683 45.100 0.112 0.000 0.897 35 G HN 0.643 8.933 8.290 0.000 0.000 0.520 36 T N 3.276 117.881 114.554 0.086 0.000 2.771 36 T HA 0.575 4.924 4.350 -0.002 0.000 0.291 36 T C -2.113 172.597 174.700 0.018 0.000 0.954 36 T CA -0.424 61.675 62.100 -0.001 0.000 1.045 36 T CB 1.459 70.302 68.868 -0.042 0.000 0.917 36 T HN 0.489 8.729 8.240 0.000 0.000 0.484 37 P HA 0.055 4.475 4.420 0.000 0.000 0.264 37 P C 0.717 177.938 177.300 -0.132 0.000 1.183 37 P CA -0.203 62.881 63.100 -0.028 0.000 0.763 37 P CB 0.583 32.185 31.700 -0.164 0.000 0.807 38 K N 1.923 122.170 120.400 -0.255 0.000 2.228 38 K HA -0.002 4.317 4.320 -0.002 0.000 0.202 38 K C 0.722 177.068 176.600 -0.424 0.000 1.051 38 K CA 1.408 57.402 56.287 -0.488 0.000 0.960 38 K CB -0.369 31.466 32.500 -1.108 0.000 0.743 38 K HN 0.666 8.916 8.250 0.000 0.000 0.458 39 D N -2.975 117.254 120.400 -0.285 0.000 2.851 39 D HA 0.215 4.854 4.640 -0.002 0.000 0.339 39 D C 0.662 176.947 176.300 -0.024 0.000 1.347 39 D CA -0.021 53.903 54.000 -0.126 0.000 0.888 39 D CB 0.140 40.882 40.800 -0.096 0.000 1.431 39 D HN -0.161 8.209 8.370 0.000 0.000 0.509 40 A N -0.061 122.775 122.820 0.025 0.000 1.883 40 A HA -0.125 4.193 4.320 -0.002 0.000 0.217 40 A C 1.998 179.638 177.584 0.093 0.000 1.186 40 A CA 2.954 55.021 52.037 0.049 0.000 0.624 40 A CB -1.463 17.574 19.000 0.061 0.000 0.822 40 A HN 0.634 8.784 8.150 0.000 0.000 0.444 41 T N -0.380 114.251 114.554 0.129 0.000 2.788 41 T HA -0.141 4.207 4.350 -0.002 0.000 0.268 41 T C 1.675 176.521 174.700 0.244 0.000 1.044 41 T CA 1.655 63.874 62.100 0.199 0.000 1.139 41 T CB -0.383 68.492 68.868 0.012 0.000 0.867 41 T HN 0.551 8.791 8.240 0.000 0.000 0.454 42 D N 0.667 121.187 120.400 0.201 0.000 2.219 42 D HA -0.010 4.629 4.640 -0.002 0.000 0.205 42 D C 2.315 178.733 176.300 0.198 0.000 0.970 42 D CA 0.716 54.864 54.000 0.246 0.000 0.851 42 D CB -0.014 40.859 40.800 0.123 0.000 0.943 42 D HN 0.257 8.627 8.370 0.000 0.000 0.488 43 R N -0.602 119.961 120.500 0.104 0.000 2.115 43 R HA -0.025 4.314 4.340 -0.002 0.000 0.226 43 R C 2.467 178.824 176.300 0.095 0.000 1.100 43 R CA 0.866 57.005 56.100 0.066 0.000 0.980 43 R CB -0.418 29.886 30.300 0.008 0.000 0.875 43 R HN 0.287 8.557 8.270 0.000 0.000 0.445 44 c N -0.168 118.478 118.600 0.077 0.000 2.429 44 c HA -0.146 4.423 4.570 -0.002 0.000 0.277 44 c C 2.893 176.969 174.090 -0.023 0.000 1.262 44 c CA 0.307 56.600 56.329 -0.059 0.000 1.733 44 c CB -0.816 41.562 42.510 -0.219 0.000 2.010 44 c HN 0.606 8.836 8.230 0.000 0.000 0.483 45 c N -0.200 118.508 118.600 0.180 0.000 2.446 45 c HA -0.079 4.490 4.570 -0.002 0.000 0.277 45 c C 2.413 176.621 174.090 0.195 0.000 1.275 45 c CA 0.723 57.212 56.329 0.267 0.000 1.727 45 c CB -1.615 41.157 42.510 0.435 0.000 2.010 45 c HN 0.667 8.897 8.230 0.000 0.000 0.486 46 F N 1.992 121.918 119.950 -0.040 0.000 2.069 46 F HA -0.175 4.351 4.527 -0.002 0.000 0.298 46 F C 2.238 177.918 175.800 -0.200 0.000 1.113 46 F CA 1.962 59.760 58.000 -0.336 0.000 1.214 46 F CB -0.651 37.979 39.000 -0.616 0.000 0.978 46 F HN 0.039 8.339 8.300 0.000 0.000 0.474 47 V N 0.489 120.303 119.914 -0.166 0.000 2.407 47 V HA -0.337 3.781 4.120 -0.002 0.000 0.248 47 V C 2.588 178.521 176.094 -0.268 0.000 1.055 47 V CA 2.308 64.463 62.300 -0.241 0.000 1.049 47 V CB -1.133 30.638 31.823 -0.086 0.000 0.662 47 V HN 0.551 8.741 8.190 0.000 0.000 0.455 48 H N 0.087 118.971 119.070 -0.311 0.000 2.353 48 H HA -0.192 4.363 4.556 -0.002 0.000 0.300 48 H C 2.128 177.159 175.328 -0.496 0.000 1.090 48 H CA 2.048 57.843 56.048 -0.421 0.000 1.327 48 H CB 0.085 29.611 29.762 -0.393 0.000 1.383 48 H HN 0.398 8.678 8.280 0.000 0.000 0.508 49 D N -0.045 120.143 120.400 -0.353 0.000 2.117 49 D HA -0.128 4.511 4.640 -0.002 0.000 0.197 49 D C 2.511 178.618 176.300 -0.321 0.000 0.987 49 D CA 1.062 54.884 54.000 -0.297 0.000 0.829 49 D CB -0.637 40.106 40.800 -0.096 0.000 0.961 49 D HN 0.351 8.721 8.370 0.000 0.000 0.460 50 c N -0.140 118.194 118.600 -0.443 0.000 2.425 50 c HA -0.110 4.458 4.570 -0.002 0.000 0.277 50 c C 3.009 176.948 174.090 -0.253 0.000 1.280 50 c CA 0.009 56.107 56.329 -0.384 0.000 1.744 50 c CB -0.933 41.277 42.510 -0.500 0.000 1.989 50 c HN 0.492 8.722 8.230 0.000 0.000 0.491 51 c N -0.173 118.256 118.600 -0.286 0.000 2.432 51 c HA -0.121 4.448 4.570 -0.002 0.000 0.277 51 c C 2.653 176.687 174.090 -0.093 0.000 1.249 51 c CA 0.973 57.175 56.329 -0.211 0.000 1.725 51 c CB -1.453 40.889 42.510 -0.280 0.000 2.028 51 c HN 0.648 8.878 8.230 0.000 0.000 0.477 52 Y N 1.216 121.316 120.300 -0.333 0.000 2.224 52 Y HA 0.007 4.555 4.550 -0.003 0.000 0.289 52 Y C 2.707 178.497 175.900 -0.183 0.000 1.146 52 Y CA 1.310 59.249 58.100 -0.269 0.000 1.182 52 Y CB -1.558 36.728 38.460 -0.291 0.000 0.983 52 Y HN 0.446 8.726 8.280 0.000 0.000 0.524 53 G N -0.225 108.566 108.800 -0.014 0.000 2.470 53 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.220 53 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.220 53 G C 1.460 176.327 174.900 -0.056 0.000 1.121 53 G CA 0.743 45.814 45.100 -0.049 0.000 0.766 53 G HN 0.311 8.601 8.290 0.000 0.000 0.553 54 N N 0.109 118.772 118.700 -0.062 0.000 2.398 54 N HA 0.090 4.828 4.740 -0.002 0.000 0.188 54 N C 0.432 175.909 175.510 -0.055 0.000 1.122 54 N CA 0.258 53.273 53.050 -0.059 0.000 0.866 54 N CB 0.327 38.774 38.487 -0.066 0.000 0.970 54 N HN 0.284 8.664 8.380 0.000 0.000 0.462 55 L N 1.199 122.387 121.223 -0.058 0.000 2.679 55 L HA 0.418 4.757 4.340 -0.002 0.000 0.238 55 L C -2.369 174.457 176.870 -0.073 0.000 1.330 55 L CA -1.576 53.222 54.840 -0.070 0.000 0.935 55 L CB 0.960 42.963 42.059 -0.093 0.000 1.243 55 L HN -0.293 7.937 8.230 0.000 0.000 0.484 68 P HA -0.137 4.283 4.420 0.000 0.000 0.216 68 P C 1.299 178.498 177.300 -0.169 0.000 1.150 68 P CA 1.327 64.172 63.100 -0.425 0.000 0.843 68 P CB 0.539 31.455 31.700 -1.307 0.000 0.787 69 K N -0.524 119.815 120.400 -0.102 0.000 2.097 69 K HA -0.059 4.260 4.320 -0.002 0.000 0.206 69 K C 1.976 178.601 176.600 0.042 0.000 1.049 69 K CA 1.942 58.250 56.287 0.034 0.000 0.933 69 K CB -0.263 32.269 32.500 0.053 0.000 0.717 69 K HN 0.263 8.513 8.250 0.000 0.000 0.442 70 S N -0.630 115.076 115.700 0.009 0.000 2.559 70 S HA 0.036 4.505 4.470 -0.002 0.000 0.226 70 S C 0.175 174.779 174.600 0.007 0.000 1.030 70 S CA -0.481 57.728 58.200 0.014 0.000 0.956 70 S CB 0.299 63.506 63.200 0.012 0.000 0.900 70 S HN 0.029 8.339 8.310 0.000 0.000 0.510 71 D N 2.792 123.195 120.400 0.005 0.000 2.325 71 D HA 0.242 4.881 4.640 -0.002 0.000 0.251 71 D C -0.201 176.125 176.300 0.044 0.000 1.196 71 D CA -0.047 53.966 54.000 0.022 0.000 0.866 71 D CB 0.602 41.415 40.800 0.021 0.000 1.101 71 D HN 0.236 8.606 8.370 0.000 0.000 0.476 72 R N 3.004 123.512 120.500 0.012 0.000 2.410 72 R HA 0.352 4.691 4.340 -0.002 0.000 0.288 72 R C -0.453 175.868 176.300 0.035 0.000 1.051 72 R CA -0.556 55.512 56.100 -0.053 0.000 1.021 72 R CB 0.918 31.181 30.300 -0.060 0.000 1.032 72 R HN 0.487 8.757 8.270 0.000 0.000 0.481 73 Y N -1.220 119.126 120.300 0.076 0.000 2.634 73 Y HA 0.596 5.148 4.550 0.002 0.000 0.340 73 Y C -0.855 175.110 175.900 0.108 0.000 1.058 73 Y CA -1.524 56.625 58.100 0.082 0.000 1.081 73 Y CB 1.072 39.585 38.460 0.088 0.000 1.295 73 Y HN 0.087 8.367 8.280 0.000 0.000 0.487 74 K N 1.435 122.044 120.400 0.347 0.000 2.203 74 K HA 0.443 4.762 4.320 -0.002 0.000 0.251 74 K C -1.664 175.154 176.600 0.362 0.000 0.944 74 K CA -0.701 55.716 56.287 0.217 0.000 0.829 74 K CB 2.200 34.755 32.500 0.092 0.000 1.125 74 K HN 0.946 9.196 8.250 0.000 0.000 0.430 75 Y N -1.075 119.339 120.300 0.189 0.000 2.581 75 Y HA 0.565 5.116 4.550 0.001 0.000 0.337 75 Y C -0.918 175.041 175.900 0.098 0.000 1.108 75 Y CA -1.221 56.972 58.100 0.156 0.000 1.033 75 Y CB 1.355 39.947 38.460 0.220 0.000 1.318 75 Y HN 0.562 8.842 8.280 0.000 0.000 0.459 76 K N 1.744 122.260 120.400 0.193 0.000 2.349 76 K HA 0.783 5.101 4.320 -0.002 0.000 0.243 76 K C -1.367 175.348 176.600 0.192 0.000 1.058 76 K CA -1.411 54.924 56.287 0.079 0.000 0.871 76 K CB 2.408 34.930 32.500 0.037 0.000 1.337 76 K HN 0.800 9.050 8.250 0.000 0.000 0.469 77 R N 0.979 121.550 120.500 0.118 0.000 2.409 77 R HA 0.353 4.692 4.340 -0.002 0.000 0.313 77 R C -1.238 175.103 176.300 0.068 0.000 0.953 77 R CA -0.937 55.234 56.100 0.117 0.000 0.849 77 R CB 1.902 32.276 30.300 0.123 0.000 1.171 77 R HN 0.298 8.568 8.270 0.000 0.000 0.458 78 V N 4.346 124.296 119.914 0.060 0.000 2.318 78 V HA 0.128 4.247 4.120 -0.002 0.000 0.271 78 V C 0.512 176.627 176.094 0.034 0.000 1.030 78 V CA -0.644 61.680 62.300 0.040 0.000 0.844 78 V CB 0.758 32.602 31.823 0.035 0.000 1.015 78 V HN 0.883 9.073 8.190 0.000 0.000 0.460 79 N N 4.343 123.061 118.700 0.029 0.000 2.776 79 N HA -0.216 4.523 4.740 -0.002 0.000 0.249 79 N C 1.209 176.735 175.510 0.028 0.000 1.111 79 N CA 1.306 54.370 53.050 0.024 0.000 0.711 79 N CB -1.003 37.496 38.487 0.019 0.000 1.065 79 N HN 1.359 9.739 8.380 0.000 0.000 0.556 80 G N -1.559 107.263 108.800 0.037 0.000 2.253 80 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.251 80 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.251 80 G C 0.267 175.195 174.900 0.047 0.000 0.998 80 G CA 0.877 46.002 45.100 0.041 0.000 0.621 80 G HN 1.197 9.487 8.290 0.000 0.000 0.524 81 A N 0.564 123.409 122.820 0.042 0.000 2.401 81 A HA 0.673 4.992 4.320 -0.002 0.000 0.259 81 A C 0.621 178.242 177.584 0.062 0.000 1.103 81 A CA -0.177 51.883 52.037 0.038 0.000 0.789 81 A CB 0.202 19.218 19.000 0.026 0.000 1.035 81 A HN 0.775 8.925 8.150 0.000 0.000 0.491 82 I N 2.448 123.048 120.570 0.051 0.000 2.533 82 I HA 0.183 4.352 4.170 -0.002 0.000 0.284 82 I C -0.514 175.647 176.117 0.073 0.000 1.109 82 I CA 0.106 61.451 61.300 0.075 0.000 1.412 82 I CB 0.824 38.802 38.000 -0.036 0.000 1.396 82 I HN 0.247 8.457 8.210 0.000 0.000 0.543 83 V N 6.381 126.380 119.914 0.142 0.000 2.443 83 V HA 0.206 4.325 4.120 -0.002 0.000 0.293 83 V C -0.208 175.976 176.094 0.149 0.000 1.021 83 V CA -0.681 61.681 62.300 0.104 0.000 0.848 83 V CB 1.561 33.435 31.823 0.085 0.000 0.998 83 V HN 0.816 9.006 8.190 0.000 0.000 0.424 84 c N 4.662 123.313 118.600 0.085 0.000 2.566 84 c HA 0.321 4.890 4.570 -0.002 0.000 0.393 84 c C 0.871 175.009 174.090 0.080 0.000 1.309 84 c CA -0.562 55.819 56.329 0.087 0.000 1.801 84 c CB -0.858 41.635 42.510 -0.029 0.000 2.493 84 c HN 0.816 9.046 8.230 0.000 0.000 0.575 85 E N 2.244 122.514 120.200 0.116 0.000 2.313 85 E HA 0.230 4.578 4.350 -0.002 0.000 0.272 85 E C 0.114 176.752 176.600 0.063 0.000 1.038 85 E CA -0.389 56.059 56.400 0.080 0.000 0.863 85 E CB 0.981 30.731 29.700 0.084 0.000 1.060 85 E HN 0.668 9.028 8.360 0.000 0.000 0.402 89 T N -1.252 113.318 114.554 0.027 0.000 2.754 89 T HA 0.460 4.809 4.350 -0.002 0.000 0.286 89 T C 1.650 176.352 174.700 0.002 0.000 0.997 89 T CA 1.085 63.193 62.100 0.012 0.000 0.982 89 T CB 1.355 70.230 68.868 0.011 0.000 1.027 89 T HN 1.023 9.263 8.240 0.000 0.000 0.529 90 S N -0.878 114.817 115.700 -0.007 0.000 2.368 90 S HA -0.139 4.330 4.470 -0.002 0.000 0.225 90 S C 2.157 176.741 174.600 -0.027 0.000 1.030 90 S CA 1.330 59.519 58.200 -0.018 0.000 0.999 90 S CB -1.057 62.132 63.200 -0.020 0.000 0.844 90 S HN 0.778 9.088 8.310 0.000 0.000 0.459 91 c N 1.290 119.875 118.600 -0.024 0.000 2.425 91 c HA 0.009 4.578 4.570 -0.002 0.000 0.277 91 c C 2.592 176.664 174.090 -0.031 0.000 1.280 91 c CA 0.919 57.227 56.329 -0.035 0.000 1.744 91 c CB -1.414 41.076 42.510 -0.033 0.000 1.989 91 c HN 0.690 8.920 8.230 0.000 0.000 0.491 92 E N 0.738 120.939 120.200 0.003 0.000 2.106 92 E HA -0.152 4.196 4.350 -0.002 0.000 0.192 92 E C 1.870 178.441 176.600 -0.047 0.000 0.984 92 E CA 1.011 57.435 56.400 0.041 0.000 0.806 92 E CB -0.124 29.636 29.700 0.100 0.000 0.750 92 E HN 0.611 8.971 8.360 0.000 0.000 0.458 93 N N 0.804 119.475 118.700 -0.048 0.000 2.084 93 N HA -0.136 4.603 4.740 -0.002 0.000 0.190 93 N C 1.704 177.137 175.510 -0.128 0.000 1.030 93 N CA 1.102 54.103 53.050 -0.080 0.000 0.849 93 N CB -0.210 38.249 38.487 -0.046 0.000 1.012 93 N HN 0.114 8.494 8.380 0.000 0.000 0.423 94 R N 0.362 120.800 120.500 -0.103 0.000 2.115 94 R HA 0.164 4.503 4.340 -0.002 0.000 0.226 94 R C 2.245 178.467 176.300 -0.130 0.000 1.100 94 R CA 0.527 56.564 56.100 -0.106 0.000 0.980 94 R CB -0.151 30.102 30.300 -0.078 0.000 0.875 94 R HN 0.232 8.502 8.270 0.000 0.000 0.445 95 I N -0.189 120.292 120.570 -0.148 0.000 2.252 95 I HA -0.328 3.841 4.170 -0.002 0.000 0.245 95 I C 2.611 178.561 176.117 -0.279 0.000 1.102 95 I CA 0.831 62.051 61.300 -0.133 0.000 1.385 95 I CB -0.353 37.600 38.000 -0.078 0.000 1.064 95 I HN 0.309 8.519 8.210 0.000 0.000 0.414 96 c N 1.329 119.554 118.600 -0.624 0.000 2.401 96 c HA -0.180 4.389 4.570 -0.002 0.000 0.276 96 c C 2.830 176.678 174.090 -0.403 0.000 1.233 96 c CA 1.286 57.051 56.329 -0.940 0.000 1.753 96 c CB -0.936 41.008 42.510 -0.942 0.000 2.029 96 c HN 0.445 8.675 8.230 0.000 0.000 0.478 97 E N -0.258 119.787 120.200 -0.259 0.000 2.106 97 E HA -0.154 4.195 4.350 -0.002 0.000 0.192 97 E C 2.286 178.801 176.600 -0.141 0.000 0.984 97 E CA 1.445 57.746 56.400 -0.165 0.000 0.806 97 E CB -0.713 28.913 29.700 -0.125 0.000 0.750 97 E HN 0.764 9.124 8.360 0.000 0.000 0.458 98 c N 1.277 119.797 118.600 -0.134 0.000 2.432 98 c HA -0.124 4.445 4.570 -0.002 0.000 0.277 98 c C 2.265 176.301 174.090 -0.090 0.000 1.249 98 c CA 0.691 56.944 56.329 -0.128 0.000 1.725 98 c CB -0.701 41.738 42.510 -0.118 0.000 2.028 98 c HN 0.396 8.626 8.230 0.000 0.000 0.477 99 D N 0.489 120.823 120.400 -0.109 0.000 2.097 99 D HA -0.116 4.523 4.640 -0.002 0.000 0.197 99 D C 2.150 178.432 176.300 -0.029 0.000 0.984 99 D CA 0.960 54.861 54.000 -0.165 0.000 0.826 99 D CB -0.541 40.217 40.800 -0.070 0.000 0.973 99 D HN 0.508 8.878 8.370 0.000 0.000 0.460 100 K N 0.837 121.183 120.400 -0.091 0.000 2.074 100 K HA -0.180 4.139 4.320 -0.002 0.000 0.209 100 K C 1.966 178.506 176.600 -0.100 0.000 1.048 100 K CA 1.527 57.751 56.287 -0.105 0.000 0.926 100 K CB -0.078 32.342 32.500 -0.133 0.000 0.713 100 K HN 0.044 8.294 8.250 0.000 0.000 0.444 101 A N 0.951 123.704 122.820 -0.112 0.000 1.902 101 A HA -0.079 4.239 4.320 -0.002 0.000 0.217 101 A C 2.345 179.809 177.584 -0.200 0.000 1.181 101 A CA 1.854 53.813 52.037 -0.130 0.000 0.623 101 A CB -0.800 18.128 19.000 -0.120 0.000 0.818 101 A HN 0.513 8.663 8.150 0.000 0.000 0.443 102 A N -0.114 122.560 122.820 -0.243 0.000 1.902 102 A HA 0.153 4.472 4.320 -0.002 0.000 0.217 102 A C 2.507 179.673 177.584 -0.696 0.000 1.181 102 A CA 2.117 53.830 52.037 -0.541 0.000 0.623 102 A CB -1.027 17.617 19.000 -0.593 0.000 0.818 102 A HN 1.049 9.199 8.150 0.000 0.000 0.443 103 A N 0.013 122.681 122.820 -0.254 0.000 1.883 103 A HA -0.121 4.198 4.320 -0.002 0.000 0.217 103 A C 2.133 179.651 177.584 -0.110 0.000 1.186 103 A CA 1.632 53.599 52.037 -0.117 0.000 0.624 103 A CB -0.643 18.342 19.000 -0.026 0.000 0.822 103 A HN 0.496 8.646 8.150 0.000 0.000 0.444 104 I N -0.979 119.519 120.570 -0.119 0.000 2.226 104 I HA -0.294 3.875 4.170 -0.002 0.000 0.245 104 I C 2.690 178.754 176.117 -0.088 0.000 1.100 104 I CA 1.229 62.482 61.300 -0.079 0.000 1.374 104 I CB -0.393 37.563 38.000 -0.074 0.000 1.057 104 I HN 0.564 8.774 8.210 0.000 0.000 0.413 105 c N 0.793 119.285 118.600 -0.179 0.000 2.429 105 c HA -0.213 4.356 4.570 -0.002 0.000 0.277 105 c C 2.795 176.846 174.090 -0.065 0.000 1.262 105 c CA 0.722 56.951 56.329 -0.167 0.000 1.733 105 c CB -1.077 41.261 42.510 -0.287 0.000 2.010 105 c HN 0.424 8.654 8.230 0.000 0.000 0.483 106 F N 1.356 121.239 119.950 -0.112 0.000 2.134 106 F HA 0.000 4.526 4.527 -0.003 0.000 0.299 106 F C 2.520 178.289 175.800 -0.052 0.000 1.097 106 F CA 1.782 59.702 58.000 -0.133 0.000 1.264 106 F CB -1.228 37.556 39.000 -0.360 0.000 1.001 106 F HN 0.183 8.482 8.300 0.000 0.000 0.479 107 R N 0.858 121.437 120.500 0.131 0.000 2.081 107 R HA -0.181 4.158 4.340 -0.002 0.000 0.235 107 R C 2.097 178.435 176.300 0.065 0.000 1.131 107 R CA 1.668 57.813 56.100 0.076 0.000 0.960 107 R CB -0.887 29.435 30.300 0.036 0.000 0.856 107 R HN 0.377 8.647 8.270 0.000 0.000 0.436 108 Q N -0.424 119.406 119.800 0.050 0.000 2.291 108 Q HA -0.033 4.305 4.340 -0.002 0.000 0.205 108 Q C 0.271 176.308 176.000 0.062 0.000 0.970 108 Q CA 1.417 57.244 55.803 0.040 0.000 0.876 108 Q CB 0.175 28.922 28.738 0.015 0.000 0.935 108 Q HN 0.366 8.636 8.270 0.000 0.000 0.455 109 N N -0.405 118.354 118.700 0.099 0.000 2.235 109 N HA 0.091 4.829 4.740 -0.002 0.000 0.231 109 N C 0.791 176.392 175.510 0.152 0.000 1.177 109 N CA -0.022 53.100 53.050 0.120 0.000 0.874 109 N CB 0.564 39.131 38.487 0.134 0.000 1.097 109 N HN 0.266 8.646 8.380 0.000 0.000 0.518 110 L N 1.474 122.776 121.223 0.132 0.000 2.042 110 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 110 L C 2.101 179.045 176.870 0.123 0.000 1.076 110 L CA 1.255 56.167 54.840 0.120 0.000 0.749 110 L CB -0.240 41.856 42.059 0.061 0.000 0.893 110 L HN 0.260 8.490 8.230 0.000 0.000 0.432 111 N N -1.860 116.897 118.700 0.095 0.000 2.430 111 N HA -0.182 4.557 4.740 -0.002 0.000 0.186 111 N C 1.334 176.910 175.510 0.110 0.000 1.032 111 N CA 1.645 54.746 53.050 0.085 0.000 0.893 111 N CB -0.615 37.909 38.487 0.063 0.000 0.957 111 N HN 0.140 8.520 8.380 0.000 0.000 0.442 112 T N -0.794 113.844 114.554 0.139 0.000 3.044 112 T HA 0.060 4.409 4.350 -0.002 0.000 0.260 112 T C -0.614 174.212 174.700 0.210 0.000 1.019 112 T CA -0.589 61.601 62.100 0.149 0.000 0.921 112 T CB -0.288 68.652 68.868 0.120 0.000 1.053 112 T HN 0.275 8.515 8.240 0.000 0.000 0.533 113 Y N 2.768 123.126 120.300 0.097 0.000 2.632 113 Y HA 0.350 4.900 4.550 0.000 0.000 0.329 113 Y C 0.297 176.306 175.900 0.181 0.000 1.174 113 Y CA -0.228 57.940 58.100 0.114 0.000 1.469 113 Y CB 0.309 38.766 38.460 -0.006 0.000 1.242 113 Y HN -0.045 8.235 8.280 0.000 0.000 0.540 114 S N 5.588 121.306 115.700 0.030 0.000 2.519 114 S HA 0.319 4.787 4.470 -0.002 0.000 0.309 114 S C 0.536 175.078 174.600 -0.096 0.000 1.100 114 S CA -0.882 57.342 58.200 0.039 0.000 1.059 114 S CB 1.084 64.305 63.200 0.034 0.000 1.008 114 S HN 0.881 9.191 8.310 0.000 0.000 0.478 115 K N 2.579 122.976 120.400 -0.004 0.000 2.362 115 K HA -0.063 4.255 4.320 -0.002 0.000 0.200 115 K C 1.773 178.295 176.600 -0.130 0.000 1.046 115 K CA 0.941 57.225 56.287 -0.005 0.000 0.952 115 K CB -0.007 32.531 32.500 0.065 0.000 0.753 115 K HN 0.692 8.942 8.250 0.000 0.000 0.466 116 K N -0.500 119.749 120.400 -0.252 0.000 2.504 116 K HA -0.114 4.205 4.320 -0.002 0.000 0.195 116 K C 0.663 177.033 176.600 -0.384 0.000 1.036 116 K CA 1.140 57.236 56.287 -0.319 0.000 0.984 116 K CB 0.054 32.316 32.500 -0.397 0.000 0.788 116 K HN 0.048 8.298 8.250 0.000 0.000 0.488 117 Y N 0.970 121.071 120.300 -0.332 0.000 2.457 117 Y HA 0.322 4.871 4.550 -0.003 0.000 0.263 117 Y C 0.535 176.094 175.900 -0.568 0.000 1.164 117 Y CA -0.467 57.279 58.100 -0.590 0.000 1.274 117 Y CB 0.054 37.789 38.460 -1.208 0.000 1.097 117 Y HN -0.027 8.253 8.280 0.000 0.000 0.523 118 M N 0.557 120.028 119.600 -0.216 0.000 2.217 118 M HA 0.107 4.586 4.480 -0.002 0.000 0.354 118 M C 0.520 176.826 176.300 0.011 0.000 1.225 118 M CA 0.225 55.487 55.300 -0.063 0.000 1.137 118 M CB 0.575 33.186 32.600 0.018 0.000 1.576 118 M HN 0.177 8.467 8.290 0.000 0.000 0.461 119 L N 1.792 123.040 121.223 0.041 0.000 3.843 119 L HA -0.278 4.061 4.340 -0.002 0.000 0.411 119 L C -0.460 176.453 176.870 0.072 0.000 1.205 119 L CA 0.010 54.874 54.840 0.040 0.000 0.945 119 L CB -2.140 39.926 42.059 0.011 0.000 1.929 119 L HN 0.640 8.870 8.230 0.000 0.000 0.934 120 Y N 3.743 124.019 120.300 -0.040 0.000 2.717 120 Y HA 0.160 4.708 4.550 -0.002 0.000 0.330 120 Y C -0.949 174.962 175.900 0.018 0.000 1.217 120 Y CA -1.534 56.556 58.100 -0.018 0.000 1.506 120 Y CB 0.520 38.966 38.460 -0.023 0.000 1.268 120 Y HN 0.033 8.313 8.280 0.000 0.000 0.561 121 P HA -0.020 4.400 4.420 0.000 0.000 0.271 121 P C -0.203 177.089 177.300 -0.013 0.000 1.216 121 P CA -0.223 62.841 63.100 -0.060 0.000 0.771 121 P CB 0.881 32.646 31.700 0.108 0.000 0.864 125 L N 1.269 121.997 121.223 -0.826 0.000 2.599 125 L HA 0.192 4.530 4.340 -0.002 0.000 0.230 125 L C 0.020 176.814 176.870 -0.126 0.000 1.141 125 L CA 0.252 54.679 54.840 -0.688 0.000 0.877 125 L CB -0.190 41.359 42.059 -0.851 0.000 1.009 125 L HN 0.293 8.523 8.230 0.000 0.000 0.447 126 c N 1.650 120.233 118.600 -0.028 0.000 2.116 126 c HA 0.313 4.882 4.570 -0.002 0.000 0.367 126 c C 0.486 174.592 174.090 0.027 0.000 1.039 126 c CA -0.847 55.515 56.329 0.056 0.000 1.465 126 c CB -1.230 41.320 42.510 0.066 0.000 1.783 126 c HN 0.275 8.505 8.230 0.000 0.000 0.470 127 K N 1.393 121.804 120.400 0.018 0.000 2.295 127 K HA 0.922 5.241 4.320 -0.002 0.000 0.239 127 K C 0.241 176.856 176.600 0.024 0.000 0.991 127 K CA -0.150 56.148 56.287 0.020 0.000 0.845 127 K CB 1.171 33.675 32.500 0.005 0.000 1.197 127 K HN 0.795 9.045 8.250 0.000 0.000 0.441 128 G N 0.196 109.011 108.800 0.025 0.000 2.603 128 G HA2 0.016 3.975 3.960 -0.002 0.000 0.686 128 G HA3 0.016 3.975 3.960 -0.002 0.000 0.686 128 G C -1.454 173.465 174.900 0.031 0.000 1.286 128 G CA -0.846 44.265 45.100 0.019 0.000 0.871 128 G HN 0.408 8.698 8.290 0.000 0.000 0.568 129 E N -1.261 118.951 120.200 0.019 0.000 2.369 129 E HA 0.821 5.170 4.350 -0.002 0.000 0.270 129 E C -1.103 175.496 176.600 -0.000 0.000 0.909 129 E CA -0.838 55.582 56.400 0.033 0.000 0.775 129 E CB 2.067 31.789 29.700 0.038 0.000 1.270 129 E HN 1.181 9.541 8.360 0.000 0.000 0.445 130 L N 1.733 122.970 121.223 0.023 0.000 2.753 130 L HA 0.315 4.654 4.340 -0.002 0.000 0.259 130 L C -0.700 176.256 176.870 0.144 0.000 0.958 130 L CA -0.208 54.613 54.840 -0.033 0.000 0.955 130 L CB 1.132 42.997 42.059 -0.323 0.000 1.317 130 L HN 0.319 8.549 8.230 0.000 0.000 0.436 133 c N 0.000 118.681 118.600 0.135 0.000 2.653 133 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 133 c CA 0.000 56.346 56.329 0.028 0.000 1.963 133 c CB 0.000 42.429 42.510 -0.135 0.000 2.134 133 c HN 0.000 8.230 8.230 0.000 0.000 0.568