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 3mm0_1_A DATA FIRST_RESID 4 DATA SEQUENCE cSLTGKWTND LGSNMTIGAV NSRGEFTGTY ITAVADNPGN ITLSPLLGIQ DATA SEQUENCE HXXKRASQPT FGFTVNWKFS ESTTVFTGQc FIXXXGKEVL KTMWLLRSSV DATA SEQUENCE NDIGDDWKAT RVGYNIFTRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 4 c C 0.000 174.101 174.090 0.018 0.000 1.270 4 c CA 0.000 56.363 56.329 0.057 0.000 1.963 4 c CB 0.000 42.533 42.510 0.039 0.000 2.134 5 S N 0.740 116.450 115.700 0.018 0.000 2.489 5 S HA 0.652 5.123 4.470 0.002 0.000 0.291 5 S C 0.682 175.281 174.600 -0.001 0.000 1.151 5 S CA -0.439 57.739 58.200 -0.036 0.000 1.082 5 S CB 0.686 63.858 63.200 -0.047 0.000 1.019 5 S HN 0.481 8.791 8.310 -0.000 0.000 0.492 6 L N 3.890 125.012 121.223 -0.168 0.000 2.509 6 L HA 0.186 4.527 4.340 0.002 0.000 0.222 6 L C 1.342 178.184 176.870 -0.046 0.000 1.123 6 L CA 0.784 55.532 54.840 -0.154 0.000 0.856 6 L CB -1.192 40.391 42.059 -0.795 0.000 0.985 6 L HN 0.638 8.868 8.230 -0.000 0.000 0.456 7 T N 0.541 115.019 114.554 -0.127 0.000 2.939 7 T HA 0.392 4.743 4.350 0.002 0.000 0.312 7 T C 0.691 175.307 174.700 -0.141 0.000 1.064 7 T CA 0.829 62.869 62.100 -0.100 0.000 1.136 7 T CB 0.145 68.957 68.868 -0.092 0.000 1.035 7 T HN 0.584 8.824 8.240 -0.000 0.000 0.538 8 G N 1.614 110.311 108.800 -0.171 0.000 2.462 8 G HA2 -0.003 3.959 3.960 0.002 0.000 0.685 8 G HA3 -0.003 3.959 3.960 0.002 0.000 0.685 8 G C -1.271 173.420 174.900 -0.348 0.000 1.295 8 G CA -1.080 43.835 45.100 -0.308 0.000 0.941 8 G HN 0.686 8.976 8.290 -0.000 0.000 0.554 9 K N 0.453 120.616 120.400 -0.394 0.000 2.354 9 K HA 0.443 4.764 4.320 0.002 0.000 0.257 9 K C -0.454 175.996 176.600 -0.250 0.000 1.062 9 K CA -0.347 55.801 56.287 -0.232 0.000 0.971 9 K CB 0.584 33.001 32.500 -0.138 0.000 1.305 9 K HN 0.422 8.672 8.250 -0.000 0.000 0.449 10 W N 0.750 122.030 121.300 -0.033 0.000 2.298 10 W HA 0.442 5.103 4.660 0.001 0.000 0.358 10 W C 0.643 177.250 176.519 0.146 0.000 1.241 10 W CA -0.522 56.862 57.345 0.066 0.000 1.385 10 W CB 1.056 30.547 29.460 0.051 0.000 1.225 10 W HN 0.218 8.398 8.180 -0.000 0.000 0.654 11 T N 0.993 115.886 114.554 0.565 0.000 3.032 11 T HA 0.317 4.668 4.350 0.002 0.000 0.312 11 T C -0.569 174.305 174.700 0.291 0.000 1.078 11 T CA -0.895 61.422 62.100 0.361 0.000 1.028 11 T CB 0.219 69.192 68.868 0.175 0.000 1.091 11 T HN 0.493 8.733 8.240 -0.000 0.000 0.457 12 N N 3.000 121.686 118.700 -0.023 0.000 2.418 12 N HA 0.279 5.020 4.740 0.002 0.000 0.283 12 N C 1.019 176.438 175.510 -0.152 0.000 1.267 12 N CA -0.039 52.728 53.050 -0.472 0.000 0.975 12 N CB 0.392 38.270 38.487 -1.016 0.000 1.167 12 N HN 0.660 9.040 8.380 -0.000 0.000 0.581 13 D N -0.650 119.667 120.400 -0.139 0.000 2.149 13 D HA -0.118 4.524 4.640 0.002 0.000 0.201 13 D C 1.482 177.774 176.300 -0.013 0.000 0.972 13 D CA 0.673 54.654 54.000 -0.030 0.000 0.835 13 D CB -0.296 40.510 40.800 0.010 0.000 0.966 13 D HN 0.259 8.629 8.370 -0.000 0.000 0.476 14 L N 0.247 121.457 121.223 -0.022 0.000 2.456 14 L HA 0.152 4.493 4.340 0.002 0.000 0.224 14 L C 2.016 178.895 176.870 0.015 0.000 1.148 14 L CA 1.486 56.330 54.840 0.007 0.000 0.825 14 L CB -0.829 41.247 42.059 0.028 0.000 0.937 14 L HN 0.490 8.720 8.230 -0.000 0.000 0.450 15 G N -2.505 106.300 108.800 0.009 0.000 2.184 15 G HA2 -0.225 3.737 3.960 0.002 0.000 0.206 15 G HA3 -0.225 3.737 3.960 0.002 0.000 0.206 15 G C 0.546 175.451 174.900 0.008 0.000 0.995 15 G CA 0.242 45.349 45.100 0.012 0.000 0.651 15 G HN 0.306 8.596 8.290 -0.000 0.000 0.511 16 S N 0.287 115.991 115.700 0.007 0.000 2.632 16 S HA 0.661 5.132 4.470 0.002 0.000 0.267 16 S C 0.019 174.564 174.600 -0.091 0.000 1.276 16 S CA -0.269 57.902 58.200 -0.048 0.000 0.998 16 S CB 1.185 64.375 63.200 -0.018 0.000 0.953 16 S HN 0.390 8.700 8.310 -0.000 0.000 0.547 17 N N 1.275 119.842 118.700 -0.222 0.000 2.249 17 N HA 0.595 5.336 4.740 0.002 0.000 0.296 17 N C -0.870 174.510 175.510 -0.217 0.000 1.051 17 N CA -0.507 52.470 53.050 -0.122 0.000 0.815 17 N CB 1.623 40.078 38.487 -0.054 0.000 1.487 17 N HN 0.734 9.114 8.380 -0.000 0.000 0.475 18 M N -0.739 118.836 119.600 -0.042 0.000 2.593 18 M HA 0.706 5.187 4.480 0.002 0.000 0.290 18 M C -1.304 175.020 176.300 0.040 0.000 1.244 18 M CA -0.476 54.808 55.300 -0.027 0.000 0.857 18 M CB 2.441 35.020 32.600 -0.035 0.000 1.738 18 M HN 0.172 8.462 8.290 -0.000 0.000 0.461 19 T N 2.391 116.948 114.554 0.006 0.000 2.928 19 T HA 0.668 5.019 4.350 0.002 0.000 0.296 19 T C -0.844 173.844 174.700 -0.019 0.000 1.000 19 T CA -0.448 61.647 62.100 -0.009 0.000 0.989 19 T CB 1.373 70.225 68.868 -0.026 0.000 1.005 19 T HN 0.614 8.854 8.240 -0.000 0.000 0.442 20 I N 1.740 122.303 120.570 -0.011 0.000 2.603 20 I HA 0.653 4.824 4.170 0.002 0.000 0.300 20 I C 1.044 177.150 176.117 -0.019 0.000 1.017 20 I CA -0.637 60.657 61.300 -0.009 0.000 1.098 20 I CB 1.974 39.953 38.000 -0.035 0.000 1.279 20 I HN 0.760 8.970 8.210 -0.000 0.000 0.437 21 G N 2.638 111.442 108.800 0.007 0.000 2.543 21 G HA2 0.604 4.565 3.960 0.002 0.000 0.267 21 G HA3 0.604 4.565 3.960 0.002 0.000 0.267 21 G C -0.366 174.533 174.900 -0.002 0.000 1.406 21 G CA -0.559 44.538 45.100 -0.004 0.000 1.048 21 G HN 0.782 9.072 8.290 -0.000 0.000 0.548 22 A N -1.023 121.795 122.820 -0.002 0.000 2.546 22 A HA 0.386 4.707 4.320 0.002 0.000 0.243 22 A C 0.432 178.035 177.584 0.031 0.000 1.063 22 A CA 0.199 52.235 52.037 -0.001 0.000 0.757 22 A CB 0.126 19.124 19.000 -0.003 0.000 0.991 22 A HN 1.734 9.884 8.150 -0.000 0.000 0.503 23 V N 5.127 125.051 119.914 0.017 0.000 2.364 23 V HA 0.395 4.516 4.120 0.002 0.000 0.272 23 V C 0.362 176.481 176.094 0.042 0.000 1.036 23 V CA -0.891 61.444 62.300 0.058 0.000 0.880 23 V CB 0.418 32.254 31.823 0.022 0.000 0.991 23 V HN 1.092 9.282 8.190 -0.000 0.000 0.460 24 N N 5.096 123.827 118.700 0.051 0.000 2.231 24 N HA -0.018 4.723 4.740 0.002 0.000 0.223 24 N C 1.294 176.822 175.510 0.031 0.000 1.329 24 N CA 0.655 53.724 53.050 0.031 0.000 0.889 24 N CB 0.424 38.925 38.487 0.024 0.000 1.125 24 N HN 0.876 9.256 8.380 -0.000 0.000 0.447 25 S N -0.707 115.006 115.700 0.022 0.000 2.469 25 S HA -0.092 4.379 4.470 0.002 0.000 0.238 25 S C 1.142 175.757 174.600 0.026 0.000 0.998 25 S CA 0.587 58.799 58.200 0.021 0.000 0.957 25 S CB -0.277 62.932 63.200 0.015 0.000 0.764 25 S HN 0.650 8.960 8.310 -0.000 0.000 0.514 26 R N 0.392 120.908 120.500 0.026 0.000 2.507 26 R HA 0.314 4.656 4.340 0.002 0.000 0.298 26 R C 1.293 177.612 176.300 0.031 0.000 0.999 26 R CA 0.380 56.494 56.100 0.024 0.000 1.082 26 R CB 0.280 30.588 30.300 0.013 0.000 1.246 26 R HN 0.578 8.848 8.270 -0.000 0.000 0.553 27 G N 1.169 110.003 108.800 0.056 0.000 2.194 27 G HA2 -0.271 3.690 3.960 0.002 0.000 0.236 27 G HA3 -0.271 3.690 3.960 0.002 0.000 0.236 27 G C -0.105 174.917 174.900 0.202 0.000 0.987 27 G CA -0.299 44.861 45.100 0.099 0.000 0.635 27 G HN 0.394 8.684 8.290 -0.000 0.000 0.520 28 E N 0.175 120.456 120.200 0.134 0.000 2.313 28 E HA 0.571 4.922 4.350 0.002 0.000 0.276 28 E C -0.009 176.696 176.600 0.174 0.000 1.031 28 E CA -0.093 56.366 56.400 0.098 0.000 0.857 28 E CB 0.575 30.274 29.700 -0.001 0.000 1.040 28 E HN 0.638 8.998 8.360 -0.000 0.000 0.408 29 F N -1.173 118.746 119.950 -0.051 0.000 2.626 29 F HA 0.689 5.217 4.527 0.002 0.000 0.311 29 F C -0.711 175.027 175.800 -0.102 0.000 1.088 29 F CA -0.900 57.053 58.000 -0.078 0.000 0.949 29 F CB 1.657 40.598 39.000 -0.098 0.000 1.322 29 F HN 0.105 8.405 8.300 -0.000 0.000 0.461 30 T N 0.250 114.809 114.554 0.009 0.000 2.906 30 T HA 0.891 5.242 4.350 0.002 0.000 0.295 30 T C -0.421 174.266 174.700 -0.022 0.000 1.075 30 T CA -0.471 61.574 62.100 -0.092 0.000 1.005 30 T CB 1.787 70.602 68.868 -0.090 0.000 1.136 30 T HN 1.288 9.528 8.240 -0.000 0.000 0.498 31 G N 0.472 109.221 108.800 -0.085 0.000 2.490 31 G HA2 0.617 4.578 3.960 0.002 0.000 0.308 31 G HA3 0.617 4.578 3.960 0.002 0.000 0.308 31 G C -0.955 173.899 174.900 -0.077 0.000 1.286 31 G CA -0.143 44.917 45.100 -0.066 0.000 0.825 31 G HN 0.943 9.233 8.290 -0.000 0.000 0.479 32 T N -2.755 111.774 114.554 -0.041 0.000 2.932 32 T HA 0.707 5.059 4.350 0.002 0.000 0.289 32 T C -1.520 173.221 174.700 0.068 0.000 1.039 32 T CA -0.725 61.379 62.100 0.006 0.000 1.024 32 T CB 2.223 71.102 68.868 0.019 0.000 1.090 32 T HN 0.992 9.232 8.240 -0.000 0.000 0.496 33 Y N 1.582 121.875 120.300 -0.011 0.000 2.373 33 Y HA 0.546 5.097 4.550 0.001 0.000 0.327 33 Y C -1.015 175.000 175.900 0.192 0.000 1.036 33 Y CA -1.144 56.995 58.100 0.065 0.000 1.265 33 Y CB 0.822 39.287 38.460 0.009 0.000 1.108 33 Y HN 0.711 8.991 8.280 -0.000 0.000 0.471 34 I N 5.023 125.616 120.570 0.038 0.000 2.337 34 I HA 0.151 4.323 4.170 0.002 0.000 0.291 34 I C 0.476 176.619 176.117 0.043 0.000 1.046 34 I CA -0.094 61.264 61.300 0.098 0.000 1.324 34 I CB 1.233 39.252 38.000 0.033 0.000 1.409 34 I HN 0.514 8.724 8.210 -0.000 0.000 0.494 35 T N 4.889 119.603 114.554 0.266 0.000 2.845 35 T HA 0.432 4.783 4.350 0.002 0.000 0.288 35 T C 1.090 175.848 174.700 0.097 0.000 0.980 35 T CA -0.190 62.068 62.100 0.263 0.000 1.071 35 T CB 1.439 70.621 68.868 0.524 0.000 0.941 35 T HN 0.701 8.941 8.240 -0.000 0.000 0.487 36 A N 4.885 127.747 122.820 0.069 0.000 1.865 36 A HA 0.152 4.473 4.320 0.002 0.000 0.217 36 A C 1.208 178.797 177.584 0.009 0.000 1.191 36 A CA 1.957 54.010 52.037 0.028 0.000 0.623 36 A CB -0.957 18.061 19.000 0.030 0.000 0.826 36 A HN 1.076 9.226 8.150 -0.000 0.000 0.444 37 V N -5.334 114.595 119.914 0.025 0.000 3.093 37 V HA 0.917 5.038 4.120 0.002 0.000 0.320 37 V C -0.227 175.833 176.094 -0.057 0.000 1.093 37 V CA -0.480 61.812 62.300 -0.014 0.000 1.016 37 V CB 0.988 32.813 31.823 0.002 0.000 1.096 37 V HN 1.780 9.970 8.190 -0.000 0.000 0.452 38 A N 0.657 123.428 122.820 -0.081 0.000 2.517 38 A HA 0.400 4.721 4.320 0.002 0.000 0.296 38 A C -0.285 177.255 177.584 -0.074 0.000 0.983 38 A CA 0.048 52.020 52.037 -0.108 0.000 0.634 38 A CB 0.114 19.074 19.000 -0.067 0.000 1.341 38 A HN 0.860 9.010 8.150 -0.000 0.000 0.438 39 D N 0.693 121.054 120.400 -0.065 0.000 2.363 39 D HA 0.029 4.670 4.640 0.002 0.000 0.226 39 D C -0.188 176.096 176.300 -0.025 0.000 1.020 39 D CA 0.678 54.653 54.000 -0.042 0.000 0.892 39 D CB 0.168 40.941 40.800 -0.045 0.000 0.900 39 D HN 0.416 8.786 8.370 -0.000 0.000 0.531 40 N N 0.582 119.266 118.700 -0.026 0.000 2.732 40 N HA 0.058 4.800 4.740 0.002 0.000 0.230 40 N C -2.165 173.287 175.510 -0.097 0.000 1.487 40 N CA -0.759 52.271 53.050 -0.034 0.000 0.765 40 N CB 1.936 40.428 38.487 0.008 0.000 1.384 40 N HN -0.157 8.223 8.380 -0.000 0.000 0.530 41 P HA -0.126 4.294 4.420 -0.000 0.000 0.217 41 P C 1.413 178.599 177.300 -0.190 0.000 1.148 41 P CA 1.190 64.198 63.100 -0.153 0.000 0.834 41 P CB 0.147 31.789 31.700 -0.096 0.000 0.783 42 G N -0.864 107.853 108.800 -0.138 0.000 2.625 42 G HA2 -0.185 3.776 3.960 0.002 0.000 0.214 42 G HA3 -0.185 3.776 3.960 0.002 0.000 0.214 42 G C 1.358 176.160 174.900 -0.163 0.000 1.132 42 G CA 0.266 45.291 45.100 -0.124 0.000 0.782 42 G HN 0.248 8.538 8.290 -0.000 0.000 0.538 43 N N 0.320 118.877 118.700 -0.239 0.000 2.395 43 N HA 0.082 4.823 4.740 0.002 0.000 0.175 43 N C 0.931 176.002 175.510 -0.732 0.000 1.029 43 N CA -0.218 52.652 53.050 -0.301 0.000 0.897 43 N CB 0.064 38.485 38.487 -0.109 0.000 0.991 43 N HN 0.274 8.654 8.380 -0.000 0.000 0.441 44 I N 2.218 122.164 120.570 -1.041 0.000 3.045 44 I HA -0.156 4.015 4.170 0.002 0.000 0.306 44 I C 0.711 176.470 176.117 -0.597 0.000 1.232 44 I CA 0.474 60.952 61.300 -1.370 0.000 1.415 44 I CB -0.449 37.186 38.000 -0.608 0.000 1.364 44 I HN 0.171 8.381 8.210 -0.000 0.000 0.538 45 T N 4.376 118.780 114.554 -0.250 0.000 2.858 45 T HA 0.427 4.778 4.350 0.002 0.000 0.285 45 T C -0.220 174.691 174.700 0.352 0.000 1.052 45 T CA -1.107 61.089 62.100 0.160 0.000 1.009 45 T CB 1.511 70.504 68.868 0.208 0.000 1.241 45 T HN 0.268 8.508 8.240 -0.000 0.000 0.542 46 L N 2.302 123.664 121.223 0.233 0.000 2.559 46 L HA 0.370 4.712 4.340 0.002 0.000 0.274 46 L C -0.303 176.718 176.870 0.252 0.000 1.205 46 L CA 0.830 55.799 54.840 0.215 0.000 0.907 46 L CB -0.149 41.983 42.059 0.122 0.000 1.153 46 L HN 0.910 9.140 8.230 -0.000 0.000 0.490 47 S N 6.729 122.586 115.700 0.263 0.000 2.536 47 S HA 0.712 5.183 4.470 0.002 0.000 0.298 47 S C -2.498 172.114 174.600 0.019 0.000 1.083 47 S CA -0.927 57.359 58.200 0.143 0.000 0.995 47 S CB 2.311 65.608 63.200 0.162 0.000 1.058 47 S HN 0.550 8.860 8.310 -0.000 0.000 0.488 48 P HA 0.523 4.943 4.420 -0.000 0.000 0.282 48 P C -1.159 176.034 177.300 -0.177 0.000 1.259 48 P CA -0.751 62.293 63.100 -0.092 0.000 0.826 48 P CB 0.692 32.343 31.700 -0.080 0.000 1.064 49 L N -0.193 120.910 121.223 -0.201 0.000 2.327 49 L HA 0.748 5.089 4.340 0.002 0.000 0.258 49 L C -1.554 175.139 176.870 -0.295 0.000 1.024 49 L CA -1.318 53.357 54.840 -0.276 0.000 0.825 49 L CB 1.693 43.487 42.059 -0.442 0.000 1.386 49 L HN 0.323 8.553 8.230 -0.000 0.000 0.417 50 L N 0.768 121.805 121.223 -0.310 0.000 2.562 50 L HA 0.756 5.097 4.340 0.002 0.000 0.266 50 L C -0.236 176.366 176.870 -0.447 0.000 0.949 50 L CA -0.078 54.525 54.840 -0.395 0.000 0.879 50 L CB 2.039 43.952 42.059 -0.242 0.000 1.278 50 L HN 1.066 9.296 8.230 -0.000 0.000 0.404 51 G N 3.776 111.996 108.800 -0.966 0.000 3.021 51 G HA2 0.773 4.734 3.960 0.002 0.000 0.290 51 G HA3 0.773 4.734 3.960 0.002 0.000 0.290 51 G C -1.309 173.266 174.900 -0.542 0.000 1.291 51 G CA -0.502 44.191 45.100 -0.678 0.000 0.834 51 G HN 0.332 8.622 8.290 -0.000 0.000 0.564 52 I N -0.307 120.258 120.570 -0.009 0.000 2.865 52 I HA 0.494 4.665 4.170 0.002 0.000 0.302 52 I C -1.124 175.263 176.117 0.451 0.000 1.140 52 I CA -0.721 60.691 61.300 0.187 0.000 1.021 52 I CB 2.417 40.436 38.000 0.033 0.000 1.233 52 I HN 0.581 8.791 8.210 -0.000 0.000 0.427 53 Q N 4.652 124.649 119.800 0.328 0.000 2.269 53 Q HA 0.333 4.674 4.340 0.002 0.000 0.263 53 Q C -0.963 175.102 176.000 0.108 0.000 0.983 53 Q CA -0.604 55.344 55.803 0.243 0.000 0.777 53 Q CB 1.675 30.471 28.738 0.097 0.000 1.273 53 Q HN 0.661 8.931 8.270 -0.000 0.000 0.440 58 R N 0.988 121.544 120.500 0.092 0.000 2.153 58 R HA 0.227 4.568 4.340 0.002 0.000 0.218 58 R C 0.903 177.228 176.300 0.042 0.000 1.072 58 R CA 0.920 57.057 56.100 0.061 0.000 0.990 58 R CB 0.014 30.351 30.300 0.062 0.000 0.889 58 R HN 0.040 8.310 8.270 -0.000 0.000 0.452 59 A N 1.056 123.905 122.820 0.047 0.000 2.401 59 A HA 0.160 4.481 4.320 0.002 0.000 0.259 59 A C 1.239 178.834 177.584 0.017 0.000 1.103 59 A CA -0.118 51.928 52.037 0.016 0.000 0.789 59 A CB 0.752 19.749 19.000 -0.005 0.000 1.035 59 A HN 0.304 8.454 8.150 -0.000 0.000 0.491 60 S N 1.755 117.460 115.700 0.009 0.000 2.406 60 S HA -0.086 4.385 4.470 0.002 0.000 0.228 60 S C 0.697 175.299 174.600 0.005 0.000 1.020 60 S CA 1.159 59.367 58.200 0.014 0.000 0.965 60 S CB -0.187 63.025 63.200 0.021 0.000 0.798 60 S HN 0.732 9.042 8.310 -0.000 0.000 0.488 61 Q N 2.823 122.610 119.800 -0.022 0.000 2.626 61 Q HA 0.418 4.759 4.340 0.002 0.000 0.239 61 Q C -2.735 173.195 176.000 -0.115 0.000 1.101 61 Q CA -2.394 53.352 55.803 -0.095 0.000 0.918 61 Q CB 1.512 30.164 28.738 -0.144 0.000 1.151 61 Q HN 0.456 8.726 8.270 -0.000 0.000 0.531 62 P HA 0.007 4.427 4.420 -0.000 0.000 0.275 62 P C -0.074 177.287 177.300 0.101 0.000 1.227 62 P CA -0.084 63.050 63.100 0.057 0.000 0.781 62 P CB 1.187 32.954 31.700 0.111 0.000 0.906 63 T N 3.226 117.846 114.554 0.110 0.000 2.860 63 T HA 0.490 4.841 4.350 0.002 0.000 0.299 63 T C -0.037 174.844 174.700 0.301 0.000 1.045 63 T CA 0.565 62.727 62.100 0.103 0.000 1.071 63 T CB -0.323 68.606 68.868 0.101 0.000 0.985 63 T HN 0.458 8.698 8.240 -0.000 0.000 0.537 64 F N -1.690 118.329 119.950 0.114 0.000 2.770 64 F HA 0.706 5.234 4.527 0.002 0.000 0.313 64 F C -0.497 175.388 175.800 0.140 0.000 1.154 64 F CA -1.283 56.806 58.000 0.148 0.000 0.923 64 F CB 0.908 40.006 39.000 0.163 0.000 1.301 64 F HN 0.764 9.064 8.300 -0.000 0.000 0.449 65 G N 0.678 109.712 108.800 0.390 0.000 2.659 65 G HA2 0.781 4.742 3.960 0.002 0.000 0.296 65 G HA3 0.781 4.742 3.960 0.002 0.000 0.296 65 G C -2.186 172.944 174.900 0.384 0.000 1.369 65 G CA -0.772 44.456 45.100 0.215 0.000 0.937 65 G HN 1.419 9.709 8.290 -0.000 0.000 0.485 66 F N -1.352 118.720 119.950 0.204 0.000 2.741 66 F HA 0.852 5.381 4.527 0.002 0.000 0.313 66 F C -0.901 174.911 175.800 0.020 0.000 1.153 66 F CA -1.417 56.597 58.000 0.024 0.000 0.931 66 F CB 1.406 40.381 39.000 -0.043 0.000 1.335 66 F HN 0.479 8.779 8.300 -0.000 0.000 0.460 67 T N 1.899 116.622 114.554 0.282 0.000 2.840 67 T HA 0.576 4.927 4.350 0.002 0.000 0.287 67 T C -1.084 173.624 174.700 0.013 0.000 0.991 67 T CA -0.614 61.546 62.100 0.100 0.000 0.964 67 T CB 1.543 70.400 68.868 -0.018 0.000 0.954 67 T HN 0.624 8.864 8.240 -0.000 0.000 0.438 68 V N 4.387 124.226 119.914 -0.125 0.000 2.432 68 V HA 0.291 4.412 4.120 0.002 0.000 0.271 68 V C 0.666 176.374 176.094 -0.643 0.000 1.046 68 V CA -0.800 61.180 62.300 -0.534 0.000 0.945 68 V CB 0.887 32.064 31.823 -1.076 0.000 0.992 68 V HN 0.830 9.020 8.190 -0.000 0.000 0.471 69 N N 5.020 123.426 118.700 -0.491 0.000 2.462 69 N HA 0.180 4.922 4.740 0.002 0.000 0.242 69 N C -1.045 174.251 175.510 -0.358 0.000 1.010 69 N CA -0.509 52.324 53.050 -0.363 0.000 0.939 69 N CB 0.670 39.041 38.487 -0.194 0.000 1.127 69 N HN 0.640 9.020 8.380 -0.000 0.000 0.509 70 W N 4.846 126.025 121.300 -0.201 0.000 2.388 70 W HA 0.220 4.881 4.660 0.000 0.000 0.308 70 W C 1.466 177.769 176.519 -0.359 0.000 1.263 70 W CA -0.981 56.134 57.345 -0.383 0.000 1.286 70 W CB 0.868 29.942 29.460 -0.644 0.000 1.294 70 W HN 0.373 8.553 8.180 -0.000 0.000 0.493 71 K N 2.317 122.723 120.400 0.010 0.000 2.001 71 K HA -0.193 4.129 4.320 0.002 0.000 0.214 71 K C 1.230 177.878 176.600 0.081 0.000 1.050 71 K CA 1.510 57.847 56.287 0.083 0.000 0.934 71 K CB -0.999 31.633 32.500 0.219 0.000 0.718 71 K HN 0.626 8.876 8.250 -0.000 0.000 0.443 72 F N 0.192 120.226 119.950 0.141 0.000 2.703 72 F HA 0.298 4.825 4.527 0.000 0.000 0.299 72 F C 0.082 175.913 175.800 0.052 0.000 1.229 72 F CA -0.438 57.608 58.000 0.076 0.000 1.430 72 F CB -0.599 38.432 39.000 0.052 0.000 1.053 72 F HN -0.055 8.245 8.300 -0.000 0.000 0.513 73 S N -2.246 113.429 115.700 -0.041 0.000 2.701 73 S HA 0.113 4.585 4.470 0.002 0.000 0.267 73 S C -0.011 174.566 174.600 -0.039 0.000 1.034 73 S CA -0.967 57.209 58.200 -0.041 0.000 0.867 73 S CB 0.405 63.551 63.200 -0.090 0.000 1.123 73 S HN 0.252 8.562 8.310 -0.000 0.000 0.470 74 E N 0.800 120.987 120.200 -0.020 0.000 2.472 74 E HA 0.035 4.386 4.350 0.002 0.000 0.200 74 E C 0.847 177.450 176.600 0.005 0.000 1.046 74 E CA 1.047 57.442 56.400 -0.008 0.000 0.871 74 E CB -0.025 29.670 29.700 -0.009 0.000 0.806 74 E HN 0.676 9.036 8.360 -0.000 0.000 0.533 75 S N -0.259 115.456 115.700 0.026 0.000 2.704 75 S HA 0.546 5.017 4.470 0.002 0.000 0.305 75 S C -0.127 174.623 174.600 0.250 0.000 1.107 75 S CA -0.740 57.510 58.200 0.084 0.000 0.993 75 S CB 2.412 65.627 63.200 0.026 0.000 1.110 75 S HN -0.149 8.161 8.310 -0.000 0.000 0.534 76 T N 1.465 116.135 114.554 0.193 0.000 2.916 76 T HA 0.596 4.947 4.350 0.002 0.000 0.298 76 T C -1.113 173.673 174.700 0.142 0.000 1.031 76 T CA -0.509 61.656 62.100 0.110 0.000 0.993 76 T CB 1.789 70.651 68.868 -0.011 0.000 1.045 76 T HN 0.713 8.953 8.240 -0.000 0.000 0.454 77 T N 2.610 117.223 114.554 0.099 0.000 2.797 77 T HA 0.655 5.006 4.350 0.002 0.000 0.279 77 T C 0.054 174.768 174.700 0.023 0.000 0.991 77 T CA -0.682 61.461 62.100 0.072 0.000 0.979 77 T CB 1.080 70.042 68.868 0.156 0.000 0.943 77 T HN 0.583 8.823 8.240 -0.000 0.000 0.444 78 V N 0.684 120.602 119.914 0.006 0.000 2.667 78 V HA 0.849 4.970 4.120 0.002 0.000 0.308 78 V C -1.191 174.878 176.094 -0.042 0.000 1.048 78 V CA -1.074 61.247 62.300 0.034 0.000 0.928 78 V CB 1.190 33.015 31.823 0.003 0.000 1.004 78 V HN 0.680 8.870 8.190 -0.000 0.000 0.444 79 F N 1.392 121.130 119.950 -0.355 0.000 2.532 79 F HA 0.830 5.358 4.527 0.002 0.000 0.321 79 F C 0.678 176.271 175.800 -0.344 0.000 1.089 79 F CA -0.288 57.486 58.000 -0.377 0.000 0.926 79 F CB 2.516 41.002 39.000 -0.856 0.000 1.168 79 F HN 0.845 9.145 8.300 -0.000 0.000 0.459 80 T N -0.711 113.794 114.554 -0.081 0.000 2.910 80 T HA 1.003 5.355 4.350 0.002 0.000 0.287 80 T C -0.179 174.308 174.700 -0.355 0.000 1.050 80 T CA -0.809 61.142 62.100 -0.248 0.000 1.011 80 T CB 2.038 70.791 68.868 -0.192 0.000 1.195 80 T HN 1.051 9.291 8.240 -0.000 0.000 0.540 81 G N -0.661 107.696 108.800 -0.740 0.000 2.317 81 G HA2 0.480 4.442 3.960 0.002 0.000 0.293 81 G HA3 0.480 4.442 3.960 0.002 0.000 0.293 81 G C -2.306 172.074 174.900 -0.865 0.000 1.287 81 G CA -0.761 43.957 45.100 -0.637 0.000 0.850 81 G HN 0.847 9.137 8.290 -0.000 0.000 0.515 82 Q N -1.569 118.050 119.800 -0.301 0.000 2.416 82 Q HA 0.555 4.896 4.340 0.002 0.000 0.281 82 Q C -1.502 174.428 176.000 -0.116 0.000 1.067 82 Q CA -0.773 54.911 55.803 -0.199 0.000 0.809 82 Q CB 2.743 31.289 28.738 -0.320 0.000 1.418 82 Q HN 0.923 9.193 8.270 -0.000 0.000 0.411 83 c N 3.816 122.269 118.600 -0.244 0.000 2.271 83 c HA 0.712 5.283 4.570 0.002 0.000 0.323 83 c C -1.159 172.753 174.090 -0.296 0.000 1.245 83 c CA -0.422 55.834 56.329 -0.122 0.000 1.548 83 c CB -1.123 41.387 42.510 0.001 0.000 2.214 83 c HN 0.674 8.904 8.230 -0.000 0.000 0.477 84 F N 5.495 125.534 119.950 0.149 0.000 2.497 84 F HA 0.791 5.319 4.527 0.002 0.000 0.331 84 F C 0.601 176.470 175.800 0.116 0.000 1.060 84 F CA -0.709 57.362 58.000 0.117 0.000 0.989 84 F CB 0.992 40.052 39.000 0.100 0.000 1.245 84 F HN 0.359 8.659 8.300 -0.000 0.000 0.486 90 K N -0.200 120.248 120.400 0.080 0.000 2.098 90 K HA 0.772 5.093 4.320 0.002 0.000 0.261 90 K C -0.189 176.497 176.600 0.144 0.000 0.987 90 K CA -0.738 55.604 56.287 0.092 0.000 0.916 90 K CB 1.756 34.305 32.500 0.081 0.000 1.039 90 K HN 0.196 8.446 8.250 -0.000 0.000 0.455 91 E N 1.043 121.347 120.200 0.174 0.000 2.204 91 E HA 0.455 4.806 4.350 0.002 0.000 0.276 91 E C -1.279 175.548 176.600 0.377 0.000 0.974 91 E CA -1.324 55.236 56.400 0.266 0.000 0.815 91 E CB 2.172 32.040 29.700 0.281 0.000 1.119 91 E HN 0.333 8.693 8.360 -0.000 0.000 0.393 92 V N 4.185 124.329 119.914 0.383 0.000 2.777 92 V HA 0.341 4.462 4.120 0.002 0.000 0.306 92 V C -1.750 174.548 176.094 0.339 0.000 1.112 92 V CA -0.658 61.871 62.300 0.382 0.000 0.917 92 V CB 1.330 33.341 31.823 0.314 0.000 1.018 92 V HN 0.585 8.775 8.190 -0.000 0.000 0.426 93 L N 7.182 128.562 121.223 0.262 0.000 2.272 93 L HA 0.632 4.973 4.340 0.002 0.000 0.289 93 L C -0.163 176.959 176.870 0.419 0.000 1.032 93 L CA -0.720 54.281 54.840 0.268 0.000 0.810 93 L CB 1.376 43.452 42.059 0.029 0.000 1.205 93 L HN 0.427 8.657 8.230 -0.000 0.000 0.422 94 K N 3.136 123.796 120.400 0.432 0.000 2.253 94 K HA 0.439 4.760 4.320 0.002 0.000 0.277 94 K C -0.000 176.786 176.600 0.311 0.000 1.053 94 K CA -0.246 56.266 56.287 0.375 0.000 0.892 94 K CB 1.549 34.276 32.500 0.378 0.000 1.102 94 K HN 0.711 8.961 8.250 -0.000 0.000 0.469 95 T N 0.361 115.134 114.554 0.364 0.000 2.900 95 T HA 0.705 5.056 4.350 0.002 0.000 0.295 95 T C 0.116 174.973 174.700 0.261 0.000 1.044 95 T CA -0.933 61.369 62.100 0.335 0.000 0.995 95 T CB 1.456 70.707 68.868 0.639 0.000 1.072 95 T HN 0.330 8.570 8.240 -0.000 0.000 0.473 96 M N 2.331 121.997 119.600 0.109 0.000 2.716 96 M HA 0.678 5.159 4.480 0.002 0.000 0.307 96 M C -1.110 175.138 176.300 -0.086 0.000 1.223 96 M CA -0.867 54.409 55.300 -0.040 0.000 0.871 96 M CB 2.546 35.088 32.600 -0.097 0.000 1.739 96 M HN 0.867 9.157 8.290 -0.000 0.000 0.475 97 W N 0.937 122.090 121.300 -0.244 0.000 3.083 97 W HA 0.735 5.397 4.660 0.003 0.000 0.333 97 W C -2.803 173.550 176.519 -0.277 0.000 1.217 97 W CA -0.961 56.108 57.345 -0.461 0.000 1.170 97 W CB 1.024 29.869 29.460 -1.026 0.000 1.437 97 W HN 0.498 8.678 8.180 -0.000 0.000 0.557 98 L N 3.738 125.093 121.223 0.221 0.000 2.372 98 L HA 0.327 4.668 4.340 0.002 0.000 0.274 98 L C -0.773 176.241 176.870 0.239 0.000 0.988 98 L CA -1.029 53.949 54.840 0.229 0.000 0.833 98 L CB 1.812 43.914 42.059 0.071 0.000 1.236 98 L HN 0.262 8.492 8.230 -0.000 0.000 0.410 99 L N 4.679 126.098 121.223 0.326 0.000 2.264 99 L HA 0.497 4.838 4.340 0.002 0.000 0.289 99 L C -0.221 176.710 176.870 0.102 0.000 1.044 99 L CA -0.121 54.806 54.840 0.145 0.000 0.807 99 L CB 1.006 43.104 42.059 0.066 0.000 1.192 99 L HN 0.502 8.732 8.230 -0.000 0.000 0.425 100 R N 3.037 123.581 120.500 0.073 0.000 2.445 100 R HA 0.679 5.021 4.340 0.002 0.000 0.308 100 R C -0.969 175.345 176.300 0.023 0.000 0.961 100 R CA -0.163 55.959 56.100 0.037 0.000 0.862 100 R CB 1.337 31.653 30.300 0.027 0.000 1.144 100 R HN 0.752 9.022 8.270 -0.000 0.000 0.447 101 S N 1.333 117.027 115.700 -0.009 0.000 2.593 101 S HA 0.411 4.883 4.470 0.002 0.000 0.297 101 S C -0.777 173.802 174.600 -0.034 0.000 1.112 101 S CA -0.657 57.527 58.200 -0.027 0.000 1.043 101 S CB 1.583 64.753 63.200 -0.050 0.000 1.054 101 S HN 0.630 8.940 8.310 -0.000 0.000 0.516 102 S N 2.217 117.899 115.700 -0.031 0.000 2.481 102 S HA 0.231 4.702 4.470 0.002 0.000 0.282 102 S C 0.357 174.928 174.600 -0.049 0.000 1.243 102 S CA -0.659 57.521 58.200 -0.032 0.000 1.078 102 S CB -0.321 62.865 63.200 -0.023 0.000 0.916 102 S HN 0.527 8.837 8.310 -0.000 0.000 0.495 103 V N 2.514 122.393 119.914 -0.059 0.000 3.134 103 V HA 0.445 4.566 4.120 0.002 0.000 0.313 103 V C 0.874 176.945 176.094 -0.038 0.000 1.069 103 V CA -0.665 61.596 62.300 -0.066 0.000 1.048 103 V CB 1.083 32.845 31.823 -0.101 0.000 1.119 103 V HN 0.950 9.140 8.190 -0.000 0.000 0.461 104 N N -0.955 117.728 118.700 -0.029 0.000 2.322 104 N HA 0.102 4.843 4.740 0.002 0.000 0.181 104 N C -0.259 175.247 175.510 -0.006 0.000 1.088 104 N CA -0.256 52.786 53.050 -0.014 0.000 0.885 104 N CB 0.447 38.929 38.487 -0.009 0.000 1.013 104 N HN 0.735 9.115 8.380 -0.000 0.000 0.472 105 D N 0.665 121.061 120.400 -0.007 0.000 2.256 105 D HA 0.211 4.853 4.640 0.002 0.000 0.246 105 D C 0.399 176.706 176.300 0.011 0.000 1.042 105 D CA -0.719 53.286 54.000 0.009 0.000 0.841 105 D CB 2.172 42.987 40.800 0.025 0.000 1.223 105 D HN 0.097 8.467 8.370 -0.000 0.000 0.470 106 I N 2.352 122.936 120.570 0.023 0.000 2.830 106 I HA 0.041 4.213 4.170 0.002 0.000 0.263 106 I C 1.566 177.727 176.117 0.074 0.000 1.230 106 I CA 0.742 62.062 61.300 0.034 0.000 1.480 106 I CB 0.163 38.181 38.000 0.029 0.000 1.095 106 I HN 0.523 8.733 8.210 -0.000 0.000 0.455 107 G N -0.170 108.683 108.800 0.088 0.000 2.534 107 G HA2 -0.195 3.766 3.960 0.002 0.000 0.217 107 G HA3 -0.195 3.766 3.960 0.002 0.000 0.217 107 G C 1.007 176.059 174.900 0.254 0.000 1.128 107 G CA 0.418 45.605 45.100 0.144 0.000 0.784 107 G HN 0.328 8.618 8.290 -0.000 0.000 0.542 108 D N -0.252 120.232 120.400 0.140 0.000 2.358 108 D HA 0.082 4.724 4.640 0.002 0.000 0.224 108 D C 1.369 177.513 176.300 -0.260 0.000 1.123 108 D CA -0.059 53.945 54.000 0.007 0.000 0.833 108 D CB 0.475 41.244 40.800 -0.051 0.000 0.946 108 D HN 0.260 8.630 8.370 -0.000 0.000 0.505 109 D N 0.004 120.370 120.400 -0.056 0.000 2.103 109 D HA -0.146 4.496 4.640 0.002 0.000 0.199 109 D C 2.042 178.250 176.300 -0.154 0.000 0.978 109 D CA 0.799 54.754 54.000 -0.076 0.000 0.829 109 D CB -0.114 40.712 40.800 0.042 0.000 0.981 109 D HN 0.291 8.661 8.370 -0.000 0.000 0.464 110 W N 1.798 123.102 121.300 0.007 0.000 2.401 110 W HA -0.174 4.488 4.660 0.003 0.000 0.264 110 W C 0.732 177.256 176.519 0.008 0.000 1.209 110 W CA 1.132 58.480 57.345 0.006 0.000 1.170 110 W CB -0.831 28.631 29.460 0.004 0.000 1.134 110 W HN 0.245 8.425 8.180 -0.000 0.000 0.587 111 K N -0.031 119.770 120.400 -0.997 0.000 2.413 111 K HA 0.547 4.868 4.320 0.002 0.000 0.204 111 K C 1.290 177.642 176.600 -0.413 0.000 1.041 111 K CA 0.485 56.268 56.287 -0.840 0.000 1.082 111 K CB 0.110 31.686 32.500 -1.540 0.000 0.871 111 K HN -0.095 8.155 8.250 -0.000 0.000 0.535 112 A N 1.050 123.699 122.820 -0.284 0.000 2.337 112 A HA 0.184 4.505 4.320 0.002 0.000 0.227 112 A C -0.177 177.362 177.584 -0.076 0.000 1.259 112 A CA -0.076 51.865 52.037 -0.161 0.000 0.870 112 A CB -0.108 18.814 19.000 -0.129 0.000 0.927 112 A HN 0.286 8.436 8.150 -0.000 0.000 0.497 113 T N -0.274 114.246 114.554 -0.057 0.000 2.886 113 T HA 0.686 5.038 4.350 0.002 0.000 0.292 113 T C -0.492 174.223 174.700 0.026 0.000 1.012 113 T CA -0.569 61.532 62.100 0.002 0.000 0.982 113 T CB 1.904 70.778 68.868 0.011 0.000 1.018 113 T HN 0.368 8.608 8.240 -0.000 0.000 0.451 114 R N 0.780 121.326 120.500 0.077 0.000 2.707 114 R HA 0.812 5.153 4.340 0.002 0.000 0.272 114 R C -1.680 174.702 176.300 0.137 0.000 1.011 114 R CA -0.852 55.311 56.100 0.105 0.000 0.893 114 R CB 2.718 33.111 30.300 0.154 0.000 1.233 114 R HN 0.464 8.734 8.270 -0.000 0.000 0.464 115 V N 0.767 120.645 119.914 -0.060 0.000 2.962 115 V HA 0.965 5.086 4.120 0.002 0.000 0.313 115 V C -0.568 174.931 176.094 -0.992 0.000 1.099 115 V CA -0.039 62.012 62.300 -0.415 0.000 0.971 115 V CB 2.034 33.703 31.823 -0.257 0.000 1.028 115 V HN 0.961 9.151 8.190 -0.000 0.000 0.430 116 G N 3.031 110.742 108.800 -1.816 0.000 2.500 116 G HA2 0.603 4.564 3.960 0.002 0.000 0.299 116 G HA3 0.603 4.564 3.960 0.002 0.000 0.299 116 G C -1.684 172.384 174.900 -1.386 0.000 1.242 116 G CA 0.126 44.260 45.100 -1.611 0.000 0.859 116 G HN 1.552 9.842 8.290 -0.000 0.000 0.481 117 Y N -1.713 118.093 120.300 -0.823 0.000 2.728 117 Y HA 0.836 5.387 4.550 0.002 0.000 0.330 117 Y C -0.977 175.042 175.900 0.198 0.000 1.234 117 Y CA -1.474 56.452 58.100 -0.290 0.000 1.070 117 Y CB 1.498 39.862 38.460 -0.160 0.000 1.300 117 Y HN 0.667 8.947 8.280 -0.000 0.000 0.467 118 N N -0.022 118.868 118.700 0.317 0.000 2.846 118 N HA 0.481 5.222 4.740 0.002 0.000 0.248 118 N C -2.259 173.397 175.510 0.243 0.000 1.097 118 N CA -0.502 52.668 53.050 0.200 0.000 1.013 118 N CB 2.214 40.869 38.487 0.279 0.000 1.686 118 N HN 0.635 9.015 8.380 -0.000 0.000 0.520 119 I N 2.240 122.873 120.570 0.106 0.000 2.377 119 I HA 0.463 4.634 4.170 0.002 0.000 0.293 119 I C -1.025 175.097 176.117 0.008 0.000 0.987 119 I CA -0.349 61.049 61.300 0.163 0.000 1.185 119 I CB 0.754 38.864 38.000 0.183 0.000 1.341 119 I HN 0.354 8.564 8.210 -0.000 0.000 0.455 120 F N 3.528 123.613 119.950 0.225 0.000 2.495 120 F HA 0.564 5.092 4.527 0.002 0.000 0.327 120 F C 0.352 176.347 175.800 0.325 0.000 1.103 120 F CA -0.394 57.736 58.000 0.217 0.000 0.949 120 F CB 2.212 41.232 39.000 0.033 0.000 1.142 120 F HN 0.214 8.514 8.300 -0.000 0.000 0.457 121 T N 3.677 118.612 114.554 0.634 0.000 2.886 121 T HA 0.407 4.758 4.350 0.002 0.000 0.292 121 T C -0.268 174.739 174.700 0.511 0.000 1.012 121 T CA -0.893 61.529 62.100 0.537 0.000 0.982 121 T CB 1.219 70.259 68.868 0.286 0.000 1.018 121 T HN 0.415 8.655 8.240 -0.000 0.000 0.451 122 R N 1.695 122.327 120.500 0.219 0.000 2.811 122 R HA 0.350 4.691 4.340 0.002 0.000 0.265 122 R C -0.550 175.711 176.300 -0.065 0.000 1.026 122 R CA -0.483 55.486 56.100 -0.219 0.000 1.142 122 R CB 0.186 30.248 30.300 -0.397 0.000 1.027 122 R HN 0.215 8.485 8.270 -0.000 0.000 0.465 123 L N 0.000 121.146 121.223 -0.128 0.000 2.949 123 L HA 0.000 4.341 4.340 0.002 0.000 0.249 123 L CA 0.000 54.799 54.840 -0.068 0.000 0.813 123 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 123 L HN 0.000 8.230 8.230 -0.000 0.000 0.502