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 1wvz_20_A DATA FIRST_RESID 4 DATA SEQUENCE NNKRAPYWTN TEKMEKRLHA VPAANTVKFR cPAGGNPMPT MRWLKNGKEF DATA SEQUENCE KQEHRIGGYK VRNQHWSLIM ESVVPSDKGN YTcVVENEYG SINHTYHLDV DATA SEQUENCE V 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 N HA 0.000 4.728 4.740 -0.020 0.000 0.220 4 N C 0.000 175.508 175.510 -0.004 0.000 1.280 4 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 4 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 5 N N 0.051 118.747 118.700 -0.006 0.000 3.178 5 N HA 0.120 4.864 4.740 0.007 0.000 0.352 5 N C -1.178 174.333 175.510 0.002 0.000 1.423 5 N CA -1.113 51.939 53.050 0.004 0.000 0.698 5 N CB 1.301 39.794 38.487 0.010 0.000 1.400 5 N HN -0.242 8.130 8.380 -0.015 0.000 0.586 6 K N 1.488 121.897 120.400 0.016 0.000 2.312 6 K HA 0.045 4.631 4.320 0.007 -0.262 0.287 6 K C -0.326 176.292 176.600 0.030 0.000 1.062 6 K CA 0.093 56.393 56.287 0.022 0.000 0.934 6 K CB -0.072 32.449 32.500 0.036 0.000 1.027 6 K HN 0.207 8.470 8.250 0.023 0.000 0.478 7 R N 4.940 125.439 120.500 -0.000 0.000 2.510 7 R HA 0.126 4.465 4.340 -0.001 0.000 0.287 7 R C -1.343 174.946 176.300 -0.018 0.000 1.084 7 R CA -1.280 54.802 56.100 -0.030 0.000 0.934 7 R CB 3.491 33.732 30.300 -0.099 0.000 1.201 7 R HN -0.252 8.285 8.270 -0.015 -0.276 0.431 8 A N 4.544 127.386 122.820 0.037 0.000 2.589 8 A HA -0.188 4.369 4.320 0.106 -0.173 0.259 8 A C -1.733 175.918 177.584 0.111 0.000 1.000 8 A CA -0.433 51.663 52.037 0.099 0.000 0.847 8 A CB -0.591 18.499 19.000 0.150 0.000 0.885 8 A HN 0.320 8.502 8.150 0.053 0.000 0.508 9 P HA -0.130 4.295 4.420 0.008 0.000 0.271 9 P C -1.756 175.664 177.300 0.201 0.000 1.226 9 P CA -0.381 62.767 63.100 0.080 0.000 0.765 9 P CB 0.398 32.115 31.700 0.029 0.000 0.835 10 Y N 4.127 124.335 120.300 -0.154 0.000 2.319 10 Y HA -0.022 4.252 4.550 -0.459 0.000 0.328 10 Y C -0.178 175.615 175.900 -0.177 0.000 1.133 10 Y CA -1.190 56.705 58.100 -0.341 0.000 1.265 10 Y CB 1.029 39.219 38.460 -0.450 0.000 1.218 10 Y HN 0.769 9.045 8.280 0.160 0.099 0.508 11 W N 0.990 122.378 121.300 0.146 0.000 2.322 11 W HA -0.065 4.677 4.660 0.137 0.000 0.328 11 W C -0.742 175.856 176.519 0.131 0.000 1.395 11 W CA -0.900 56.522 57.345 0.129 0.000 1.267 11 W CB -0.797 28.729 29.460 0.109 0.000 1.259 11 W HN 0.210 8.053 8.180 -0.562 0.000 0.560 12 T N 5.895 120.637 114.554 0.314 0.000 3.115 12 T HA -0.074 4.396 4.350 0.200 0.000 0.235 12 T C 0.214 175.062 174.700 0.247 0.000 0.999 12 T CA 1.125 63.369 62.100 0.240 0.000 1.276 12 T CB 0.678 69.671 68.868 0.209 0.000 0.967 12 T HN -0.120 8.305 8.240 0.309 0.000 0.420 13 N N 1.734 120.562 118.700 0.214 0.000 2.430 13 N HA 0.205 5.037 4.740 0.154 0.000 0.292 13 N C -0.895 174.682 175.510 0.112 0.000 1.051 13 N CA -0.363 52.781 53.050 0.156 0.000 0.917 13 N CB 2.011 40.580 38.487 0.137 0.000 1.164 13 N HN -0.214 8.300 8.380 0.223 0.000 0.484 14 T N 2.624 117.228 114.554 0.083 0.000 2.853 14 T HA 0.002 4.374 4.350 0.037 0.000 0.298 14 T C 0.883 175.580 174.700 -0.006 0.000 0.978 14 T CA 0.418 62.541 62.100 0.039 0.000 1.152 14 T CB 0.831 69.718 68.868 0.032 0.000 0.914 14 T HN 0.221 8.515 8.240 0.091 0.000 0.539 15 E N 6.008 126.192 120.200 -0.027 0.000 2.358 15 E HA -0.169 4.052 4.350 -0.215 0.000 0.195 15 E C 1.345 177.922 176.600 -0.038 0.000 1.010 15 E CA 2.810 59.138 56.400 -0.120 0.000 0.856 15 E CB -0.626 29.012 29.700 -0.102 0.000 0.795 15 E HN 0.624 8.985 8.360 0.002 0.000 0.504 16 K N -1.707 118.718 120.400 0.042 0.000 2.365 16 K HA -0.155 4.221 4.320 0.094 0.000 0.199 16 K C 0.332 176.951 176.600 0.031 0.000 1.045 16 K CA 2.091 58.413 56.287 0.060 0.000 0.962 16 K CB -0.284 32.249 32.500 0.056 0.000 0.759 16 K HN 0.162 8.394 8.250 0.043 0.045 0.469 17 M N -4.697 114.913 119.600 0.016 0.000 2.405 17 M HA 0.151 4.639 4.480 0.014 0.000 0.292 17 M C -0.990 175.329 176.300 0.030 0.000 1.111 17 M CA -0.107 55.203 55.300 0.018 0.000 0.979 17 M CB 0.569 33.181 32.600 0.019 0.000 1.426 17 M HN -0.821 7.314 8.290 0.008 0.160 0.509 18 E N -1.830 118.382 120.200 0.021 0.000 3.432 18 E HA 0.147 4.632 4.350 0.226 0.000 0.228 18 E C -1.193 175.304 176.600 -0.172 0.000 1.063 18 E CA 0.600 57.019 56.400 0.031 0.000 1.389 18 E CB 0.499 30.191 29.700 -0.014 0.000 1.172 18 E HN -0.585 7.591 8.360 -0.012 0.177 0.383 19 K N -2.104 118.207 120.400 -0.148 0.000 2.432 19 K HA 0.024 3.990 4.320 -0.590 0.000 0.143 19 K C -0.675 175.775 176.600 -0.250 0.000 2.184 19 K CA 1.270 57.270 56.287 -0.478 0.000 1.300 19 K CB 0.540 32.474 32.500 -0.944 0.000 2.435 19 K HN -0.307 7.973 8.250 0.051 0.000 0.512 20 R N -0.542 119.947 120.500 -0.018 0.000 2.147 20 R HA -0.205 4.281 4.340 0.320 0.046 0.209 20 R C -0.144 176.266 176.300 0.183 0.000 1.129 20 R CA 1.660 57.877 56.100 0.195 0.000 0.914 20 R CB 0.356 30.793 30.300 0.229 0.000 0.771 20 R HN -0.011 8.142 8.270 -0.033 0.097 0.474 21 L N -0.423 120.884 121.223 0.141 0.000 2.536 21 L HA 0.045 4.721 4.340 0.137 -0.254 0.282 21 L C -0.284 176.611 176.870 0.042 0.000 1.147 21 L CA 0.183 55.079 54.840 0.093 0.000 0.936 21 L CB -1.278 40.796 42.059 0.026 0.000 1.279 21 L HN 0.143 8.442 8.230 0.116 0.000 0.461 22 H N 5.989 125.054 119.070 -0.008 0.000 2.949 22 H HA 0.239 4.769 4.556 -0.044 0.000 0.356 22 H C -2.034 173.277 175.328 -0.029 0.000 1.212 22 H CA -0.874 55.146 56.048 -0.046 0.000 1.136 22 H CB 4.712 34.410 29.762 -0.107 0.000 1.869 22 H HN -0.390 7.986 8.280 0.159 0.000 0.556 23 A N 1.059 123.938 122.820 0.099 0.000 2.260 23 A HA 0.176 4.525 4.320 0.049 0.000 0.314 23 A C -1.163 176.462 177.584 0.070 0.000 1.257 23 A CA -0.965 51.108 52.037 0.060 0.000 0.871 23 A CB 1.121 20.129 19.000 0.014 0.000 1.166 23 A HN 0.215 8.435 8.150 0.117 0.000 0.522 24 V N 4.239 124.181 119.914 0.047 0.000 2.409 24 V HA 0.473 4.598 4.120 0.007 0.000 0.291 24 V C -2.259 173.852 176.094 0.028 0.000 1.020 24 V CA -3.957 58.358 62.300 0.025 0.000 0.848 24 V CB 2.022 33.861 31.823 0.027 0.000 0.990 24 V HN -0.062 8.160 8.190 0.053 0.000 0.430 25 P HA 0.397 4.986 4.420 0.017 -0.159 0.284 25 P C -0.860 176.451 177.300 0.018 0.000 1.253 25 P CA -1.526 61.583 63.100 0.015 0.000 0.800 25 P CB 0.808 32.512 31.700 0.006 0.000 0.961 26 A N 2.014 124.846 122.820 0.019 0.000 2.407 26 A HA -0.194 4.142 4.320 0.027 0.000 0.248 26 A C 0.292 177.884 177.584 0.013 0.000 1.082 26 A CA -0.878 51.171 52.037 0.020 0.000 0.785 26 A CB 0.455 19.466 19.000 0.019 0.000 1.020 26 A HN -0.226 7.934 8.150 0.017 0.000 0.489 27 A N 0.623 123.450 122.820 0.012 0.000 3.172 27 A HA -0.448 3.962 4.320 0.006 -0.086 0.263 27 A C -1.062 176.523 177.584 0.002 0.000 1.215 27 A CA 0.848 52.889 52.037 0.006 0.000 1.065 27 A CB -1.084 17.918 19.000 0.004 0.000 1.148 27 A HN 0.425 8.585 8.150 0.017 0.000 0.904 28 N N -1.894 116.808 118.700 0.004 0.000 2.471 28 N HA 0.258 4.994 4.740 -0.008 0.000 0.288 28 N C -1.600 173.907 175.510 -0.005 0.000 1.220 28 N CA -1.481 51.567 53.050 -0.004 0.000 0.893 28 N CB 3.225 41.708 38.487 -0.007 0.000 1.256 28 N HN -0.701 7.621 8.380 0.010 0.064 0.534 29 T N -3.043 111.501 114.554 -0.016 0.000 2.897 29 T HA -0.084 4.303 4.350 -0.013 -0.045 0.294 29 T C -0.398 174.285 174.700 -0.029 0.000 1.004 29 T CA -0.146 61.941 62.100 -0.021 0.000 1.106 29 T CB 0.937 69.787 68.868 -0.031 0.000 0.949 29 T HN -0.056 8.172 8.240 -0.020 0.000 0.520 30 V N 3.949 123.853 119.914 -0.015 0.000 2.383 30 V HA 0.058 4.128 4.120 -0.084 0.000 0.275 30 V C -1.096 174.951 176.094 -0.078 0.000 1.036 30 V CA -0.624 61.651 62.300 -0.043 0.000 0.889 30 V CB 0.742 32.606 31.823 0.068 0.000 0.985 30 V HN 0.981 9.080 8.190 -0.000 0.091 0.459 31 K N 8.539 128.842 120.400 -0.161 0.000 2.312 31 K HA 0.060 4.320 4.320 -0.100 0.000 0.287 31 K C -1.848 174.632 176.600 -0.200 0.000 1.062 31 K CA -0.044 56.144 56.287 -0.165 0.000 0.934 31 K CB 0.620 32.992 32.500 -0.213 0.000 1.027 31 K HN 0.468 8.602 8.250 -0.194 0.000 0.478 32 F N 8.464 128.296 119.950 -0.197 0.000 2.402 32 F HA 0.219 4.618 4.527 -0.212 0.000 0.355 32 F C -2.180 173.541 175.800 -0.131 0.000 1.123 32 F CA -2.274 55.647 58.000 -0.131 0.000 1.021 32 F CB 2.822 41.852 39.000 0.050 0.000 1.160 32 F HN 1.078 9.319 8.300 0.074 0.104 0.451 33 R N 7.025 127.520 120.500 -0.007 0.000 2.445 33 R HA 0.278 4.604 4.340 -0.023 0.000 0.308 33 R C -2.037 174.333 176.300 0.117 0.000 0.961 33 R CA -2.076 53.997 56.100 -0.045 0.000 0.862 33 R CB 0.628 30.761 30.300 -0.278 0.000 1.144 33 R HN 0.335 8.369 8.270 -0.393 0.000 0.447 34 c N 3.514 122.247 118.600 0.222 0.000 3.392 34 c HA 0.598 5.558 4.570 0.205 -0.266 0.217 34 c C -2.623 171.632 174.090 0.276 0.000 1.222 34 c CA -2.031 54.477 56.329 0.298 0.000 1.200 34 c CB 0.741 43.557 42.510 0.509 0.000 1.818 34 c HN 0.003 8.328 8.230 0.157 0.000 0.586 35 P HA 0.036 4.745 4.420 0.481 0.000 0.276 35 P C -1.970 175.513 177.300 0.305 0.000 1.243 35 P CA 0.012 63.332 63.100 0.366 0.000 0.768 35 P CB 0.677 32.621 31.700 0.406 0.000 0.856 36 A N 3.807 126.819 122.820 0.321 0.000 2.599 36 A HA 0.463 5.059 4.320 0.245 -0.129 0.281 36 A C -1.386 176.304 177.584 0.176 0.000 1.137 36 A CA -0.653 51.529 52.037 0.242 0.000 0.767 36 A CB 2.264 21.398 19.000 0.224 0.000 1.266 36 A HN -0.299 8.091 8.150 0.399 0.000 0.420 37 G N 1.590 110.478 108.800 0.146 0.000 2.361 37 G HA2 0.021 4.055 3.960 0.123 0.000 0.260 37 G HA3 0.021 4.018 3.960 0.061 0.000 0.260 37 G C -1.345 173.545 174.900 -0.017 0.000 1.261 37 G CA 0.218 45.364 45.100 0.077 0.000 0.897 37 G HN 0.099 8.484 8.290 0.157 0.000 0.499 38 G N 4.542 113.291 108.800 -0.085 0.000 2.623 38 G HA2 0.144 3.982 3.960 -0.203 0.000 0.085 38 G HA3 0.144 4.027 3.960 -0.129 0.000 0.085 38 G C -1.708 173.103 174.900 -0.147 0.000 1.116 38 G CA 0.211 45.221 45.100 -0.149 0.000 1.200 38 G HN 0.010 8.265 8.290 -0.059 0.000 0.556 39 N N 2.000 120.612 118.700 -0.147 0.000 2.326 39 N HA 0.061 4.751 4.740 -0.084 0.000 0.239 39 N C -1.118 174.326 175.510 -0.111 0.000 1.301 39 N CA -1.239 51.748 53.050 -0.106 0.000 0.909 39 N CB 0.564 39.007 38.487 -0.074 0.000 1.156 39 N HN -0.307 7.991 8.380 -0.135 0.000 0.462 40 P HA 0.115 4.636 4.420 0.168 0.000 0.261 40 P C -1.313 176.025 177.300 0.064 0.000 1.268 40 P CA 0.175 63.314 63.100 0.066 0.000 0.833 40 P CB 0.667 32.404 31.700 0.061 0.000 1.231 41 M N 0.863 120.471 119.600 0.013 0.000 2.634 41 M HA 0.350 4.864 4.480 0.056 0.000 0.211 41 M C -2.841 173.462 176.300 0.005 0.000 1.019 41 M CA -2.817 52.499 55.300 0.027 0.000 0.834 41 M CB 1.892 34.505 32.600 0.022 0.000 1.376 41 M HN -0.439 7.925 8.290 -0.019 -0.085 0.465 42 P HA 0.283 4.688 4.420 -0.024 0.000 0.301 42 P C -1.151 176.157 177.300 0.013 0.000 1.348 42 P CA -1.013 62.082 63.100 -0.008 0.000 0.826 42 P CB 1.223 32.898 31.700 -0.041 0.000 0.945 43 T N 8.954 123.494 114.554 -0.023 0.000 2.801 43 T HA 0.320 4.636 4.350 -0.056 0.000 0.306 43 T C -1.419 173.189 174.700 -0.153 0.000 1.020 43 T CA -0.111 61.948 62.100 -0.069 0.000 0.948 43 T CB 0.654 69.486 68.868 -0.060 0.000 0.962 43 T HN 0.023 8.250 8.240 -0.020 0.000 0.465 44 M N 5.442 124.865 119.600 -0.294 0.000 2.598 44 M HA 0.589 4.993 4.480 -0.329 -0.121 0.317 44 M C -0.785 174.946 176.300 -0.948 0.000 1.179 44 M CA -0.989 54.004 55.300 -0.511 0.000 0.936 44 M CB 3.132 35.430 32.600 -0.503 0.000 1.713 44 M HN 0.168 8.297 8.290 -0.268 0.000 0.460 45 R N -0.047 119.964 120.500 -0.816 0.000 2.664 45 R HA 0.407 4.065 4.340 -1.137 0.000 0.286 45 R C -1.369 174.434 176.300 -0.828 0.000 0.967 45 R CA -2.522 53.054 56.100 -0.873 0.000 0.933 45 R CB 2.049 32.100 30.300 -0.415 0.000 1.146 45 R HN 1.103 8.932 8.270 -0.530 0.123 0.468 46 W N -0.293 120.820 121.300 -0.311 0.000 2.361 46 W HA 0.381 4.957 4.660 -0.139 0.000 0.314 46 W C -0.934 175.513 176.519 -0.120 0.000 1.041 46 W CA -1.847 55.332 57.345 -0.277 0.000 1.241 46 W CB 0.654 29.697 29.460 -0.695 0.000 1.279 46 W HN 0.258 7.920 8.180 -0.863 0.000 0.436 47 L N 1.968 123.306 121.223 0.193 0.000 2.439 47 L HA 0.823 5.433 4.340 0.103 -0.209 0.270 47 L C -1.467 175.477 176.870 0.122 0.000 0.972 47 L CA -0.944 53.965 54.840 0.115 0.000 0.836 47 L CB 2.207 44.283 42.059 0.028 0.000 1.255 47 L HN 0.272 8.655 8.230 0.254 0.000 0.404 48 K N 0.595 121.019 120.400 0.040 0.000 2.463 48 K HA 0.594 4.942 4.320 -0.125 -0.103 0.255 48 K C 0.082 176.602 176.600 -0.133 0.000 0.942 48 K CA -2.043 54.164 56.287 -0.135 0.000 0.814 48 K CB 1.687 33.957 32.500 -0.382 0.000 1.122 48 K HN 1.229 9.378 8.250 0.052 0.132 0.425 49 N N 5.228 123.850 118.700 -0.129 0.000 2.710 49 N HA -0.359 4.331 4.740 -0.084 0.000 0.249 49 N C -0.057 175.420 175.510 -0.055 0.000 1.059 49 N CA 1.258 54.254 53.050 -0.090 0.000 0.720 49 N CB -0.754 37.677 38.487 -0.093 0.000 0.983 49 N HN 0.787 9.002 8.380 -0.135 0.084 0.544 50 G N -6.022 102.753 108.800 -0.043 0.000 2.136 50 G HA2 -0.356 3.590 3.960 -0.024 0.000 0.242 50 G HA3 -0.356 3.590 3.960 -0.025 0.000 0.242 50 G C -0.973 173.917 174.900 -0.016 0.000 0.989 50 G CA 0.269 45.353 45.100 -0.026 0.000 0.682 50 G HN 0.343 8.590 8.290 -0.046 0.016 0.522 51 K N 1.046 121.439 120.400 -0.012 0.000 2.376 51 K HA 0.368 4.693 4.320 0.008 0.000 0.257 51 K C -1.834 174.794 176.600 0.047 0.000 0.939 51 K CA -1.369 54.923 56.287 0.009 0.000 0.809 51 K CB 2.588 35.089 32.500 0.001 0.000 1.121 51 K HN -0.143 7.909 8.250 -0.024 0.184 0.425 52 E N 4.113 124.342 120.200 0.049 0.000 2.214 52 E HA 0.768 5.403 4.350 0.090 -0.231 0.274 52 E C -0.988 175.690 176.600 0.130 0.000 0.977 52 E CA -2.166 54.273 56.400 0.066 0.000 0.827 52 E CB 1.896 31.598 29.700 0.003 0.000 1.130 52 E HN 0.279 8.657 8.360 0.031 0.000 0.394 53 F N 2.178 122.181 119.950 0.088 0.000 2.477 53 F HA 0.467 4.974 4.527 -0.034 0.000 0.335 53 F C -1.840 173.973 175.800 0.022 0.000 1.130 53 F CA -1.407 56.591 58.000 -0.003 0.000 0.948 53 F CB 2.129 41.064 39.000 -0.108 0.000 1.154 53 F HN -0.326 8.004 8.300 0.049 0.000 0.439 54 K N 2.188 122.656 120.400 0.114 0.000 2.828 54 K HA -0.019 4.341 4.320 0.067 0.000 0.299 54 K C 0.604 177.178 176.600 -0.042 0.000 2.714 54 K CA 0.138 56.444 56.287 0.032 0.000 1.435 54 K CB -0.444 32.052 32.500 -0.007 0.000 3.131 54 K HN 0.006 8.328 8.250 0.120 0.000 0.496 55 Q N 1.200 120.953 119.800 -0.078 0.000 2.234 55 Q HA -0.246 3.964 4.340 -0.216 0.000 0.206 55 Q C 1.405 177.231 176.000 -0.289 0.000 0.980 55 Q CA 2.882 58.581 55.803 -0.175 0.000 0.869 55 Q CB 0.089 28.766 28.738 -0.102 0.000 0.912 55 Q HN 0.292 8.534 8.270 -0.046 0.000 0.436 56 E N -1.153 118.972 120.200 -0.124 0.000 2.364 56 E HA 0.107 4.421 4.350 -0.059 0.000 0.270 56 E C -1.109 175.529 176.600 0.064 0.000 1.398 56 E CA -1.374 55.003 56.400 -0.037 0.000 1.721 56 E CB -1.776 27.937 29.700 0.022 0.000 1.525 56 E HN 0.240 8.532 8.360 -0.054 0.035 0.446 57 H N -1.704 117.353 119.070 -0.021 0.000 3.095 57 H HA -0.259 4.167 4.556 -0.217 0.000 0.351 57 H C -0.379 174.864 175.328 -0.141 0.000 1.123 57 H CA -0.018 55.950 56.048 -0.132 0.000 1.368 57 H CB 0.158 29.872 29.762 -0.081 0.000 1.293 57 H HN -0.637 7.243 8.280 -0.521 0.087 0.606 58 R N -0.779 119.641 120.500 -0.133 0.000 2.490 58 R HA 0.037 4.327 4.340 -0.083 0.000 0.280 58 R C 0.647 176.898 176.300 -0.081 0.000 1.077 58 R CA -0.637 55.383 56.100 -0.133 0.000 1.065 58 R CB 0.392 30.543 30.300 -0.247 0.000 1.003 58 R HN 0.178 8.233 8.270 -0.358 0.000 0.470 59 I N 0.925 121.461 120.570 -0.057 0.000 2.752 59 I HA -0.349 3.772 4.170 -0.081 0.000 0.287 59 I C 0.696 176.784 176.117 -0.049 0.000 1.188 59 I CA 1.548 62.814 61.300 -0.056 0.000 1.427 59 I CB -0.274 37.708 38.000 -0.031 0.000 1.365 59 I HN 0.294 8.478 8.210 -0.043 0.000 0.585 60 G N 4.870 113.639 108.800 -0.052 0.000 2.363 60 G HA2 -0.223 3.715 3.960 -0.037 0.000 0.238 60 G HA3 -0.223 3.889 3.960 -0.031 -0.170 0.238 60 G C -1.068 173.814 174.900 -0.031 0.000 1.062 60 G CA -0.299 44.778 45.100 -0.038 0.000 0.629 60 G HN 0.461 8.711 8.290 -0.066 0.000 0.514 61 G N -1.521 107.273 108.800 -0.010 0.000 2.592 61 G HA2 -0.187 3.820 3.960 0.078 0.000 0.685 61 G HA3 -0.187 3.767 3.960 -0.010 0.000 0.685 61 G C -3.305 171.650 174.900 0.092 0.000 1.278 61 G CA -0.527 44.594 45.100 0.035 0.000 0.822 61 G HN -0.680 7.512 8.290 -0.017 0.087 0.652 62 Y N -1.778 118.453 120.300 -0.115 0.000 2.581 62 Y HA 0.804 5.349 4.550 -0.149 -0.084 0.345 62 Y C -2.186 173.649 175.900 -0.108 0.000 1.036 62 Y CA -2.421 55.591 58.100 -0.148 0.000 1.042 62 Y CB 3.011 41.325 38.460 -0.243 0.000 1.289 62 Y HN -0.113 8.241 8.280 0.124 0.000 0.471 63 K N 0.779 121.061 120.400 -0.197 0.000 2.464 63 K HA 0.541 4.630 4.320 -0.386 0.000 0.253 63 K C -1.989 174.540 176.600 -0.118 0.000 0.933 63 K CA -0.796 55.352 56.287 -0.233 0.000 0.801 63 K CB 3.818 36.234 32.500 -0.140 0.000 1.271 63 K HN 0.809 9.027 8.250 -0.054 0.000 0.430 64 V N -1.711 118.143 119.914 -0.099 0.000 2.760 64 V HA 0.360 4.477 4.120 -0.005 0.000 0.309 64 V C -1.311 174.799 176.094 0.028 0.000 1.077 64 V CA -2.277 60.017 62.300 -0.009 0.000 0.910 64 V CB 2.593 34.438 31.823 0.038 0.000 1.008 64 V HN 0.160 8.263 8.190 -0.145 0.000 0.424 65 R N 3.603 124.147 120.500 0.073 0.000 2.389 65 R HA 0.063 4.447 4.340 0.073 0.000 0.295 65 R C 0.542 176.904 176.300 0.104 0.000 1.075 65 R CA -1.034 55.127 56.100 0.102 0.000 1.005 65 R CB 0.555 30.965 30.300 0.183 0.000 0.987 65 R HN -0.169 8.148 8.270 0.078 0.000 0.452 66 N N 5.597 124.338 118.700 0.068 0.000 3.243 66 N HA 0.012 4.809 4.740 0.095 0.000 0.310 66 N C -0.701 174.813 175.510 0.006 0.000 1.313 66 N CA 0.890 53.977 53.050 0.060 0.000 1.204 66 N CB -1.100 37.414 38.487 0.046 0.000 1.483 66 N HN 0.457 8.870 8.380 0.055 0.000 0.553 67 Q N -1.814 117.960 119.800 -0.043 0.000 1.924 67 Q HA 0.073 4.163 4.340 -0.416 0.000 0.207 67 Q C -1.470 174.085 176.000 -0.742 0.000 0.831 67 Q CA -0.292 55.290 55.803 -0.369 0.000 0.940 67 Q CB 0.408 28.990 28.738 -0.260 0.000 1.263 67 Q HN -0.285 7.926 8.270 0.045 0.086 0.397 68 H N -5.098 114.100 119.070 0.214 0.000 2.496 68 H HA -0.389 4.327 4.556 0.266 0.000 0.323 68 H C -2.339 173.195 175.328 0.343 0.000 1.054 68 H CA 0.559 56.756 56.048 0.249 0.000 1.095 68 H CB -3.195 26.680 29.762 0.189 0.000 1.595 68 H HN -0.166 8.183 8.280 0.116 0.000 0.388 69 W N 0.157 121.524 121.300 0.112 0.000 4.386 69 W HA 0.099 4.842 4.660 0.138 0.000 0.195 69 W C -1.980 174.617 176.519 0.131 0.000 1.368 69 W CA 0.954 58.360 57.345 0.101 0.000 2.422 69 W CB 2.053 31.524 29.460 0.020 0.000 1.149 69 W HN 0.145 8.540 8.180 0.358 0.000 0.805 70 S N -1.677 114.018 115.700 -0.008 0.000 2.632 70 S HA 0.685 5.185 4.470 -0.111 -0.096 0.289 70 S C -1.736 172.858 174.600 -0.010 0.000 1.115 70 S CA -1.436 56.656 58.200 -0.180 0.000 0.889 70 S CB 2.995 65.861 63.200 -0.557 0.000 1.116 70 S HN -0.632 7.796 8.310 0.197 0.000 0.486 71 L N -5.424 115.803 121.223 0.007 0.000 2.434 71 L HA 0.729 5.147 4.340 -0.017 -0.089 0.260 71 L C -2.324 174.538 176.870 -0.014 0.000 0.983 71 L CA -0.850 53.987 54.840 -0.005 0.000 0.820 71 L CB 3.589 45.611 42.059 -0.061 0.000 1.361 71 L HN 0.973 9.115 8.230 0.018 0.099 0.410 72 I N 2.196 122.739 120.570 -0.045 0.000 2.447 72 I HA 0.626 4.906 4.170 -0.038 -0.132 0.287 72 I C -2.259 173.826 176.117 -0.055 0.000 1.023 72 I CA -2.030 59.241 61.300 -0.049 0.000 1.083 72 I CB 3.313 41.278 38.000 -0.058 0.000 1.245 72 I HN 1.023 9.097 8.210 -0.048 0.107 0.434 73 M N 6.775 126.332 119.600 -0.073 0.000 2.535 73 M HA 0.561 4.994 4.480 -0.077 0.000 0.314 73 M C -2.362 173.900 176.300 -0.063 0.000 1.153 73 M CA -1.438 53.789 55.300 -0.121 0.000 0.924 73 M CB 3.782 36.194 32.600 -0.313 0.000 1.710 73 M HN 0.745 9.009 8.290 -0.043 0.000 0.451 74 E N 1.933 122.099 120.200 -0.057 0.000 2.081 74 E HA 0.154 4.489 4.350 -0.025 0.000 0.276 74 E C -1.649 174.930 176.600 -0.034 0.000 0.950 74 E CA -1.140 55.239 56.400 -0.035 0.000 0.776 74 E CB 1.267 30.950 29.700 -0.027 0.000 1.094 74 E HN 0.118 8.442 8.360 -0.061 0.000 0.402 75 S N 6.520 122.214 115.700 -0.009 0.000 2.664 75 S HA 0.274 4.737 4.470 -0.012 0.000 0.262 75 S C 0.420 175.027 174.600 0.013 0.000 1.229 75 S CA -1.467 56.734 58.200 0.002 0.000 1.151 75 S CB 0.772 63.987 63.200 0.025 0.000 1.054 75 S HN 0.142 8.453 8.310 0.002 0.000 0.483 76 V N -1.380 118.536 119.914 0.004 0.000 2.446 76 V HA -0.146 3.979 4.120 0.009 0.000 0.244 76 V C 0.645 176.746 176.094 0.011 0.000 1.039 76 V CA 2.081 64.385 62.300 0.006 0.000 1.045 76 V CB 0.380 32.202 31.823 -0.000 0.000 0.681 76 V HN 0.241 8.428 8.190 -0.004 0.000 0.459 77 V N -0.909 119.010 119.914 0.008 0.000 2.492 77 V HA 0.116 4.243 4.120 0.011 0.000 0.241 77 V C -0.465 175.637 176.094 0.013 0.000 1.041 77 V CA 3.927 66.233 62.300 0.010 0.000 1.057 77 V CB -2.800 29.027 31.823 0.007 0.000 0.711 77 V HN -0.311 7.882 8.190 0.005 0.000 0.468 78 P HA -0.106 4.315 4.420 0.002 0.000 0.223 78 P C 1.462 178.776 177.300 0.022 0.000 1.144 78 P CA 2.685 65.790 63.100 0.008 0.000 0.783 78 P CB -0.762 30.937 31.700 -0.001 0.000 0.771 79 S N -2.327 113.399 115.700 0.042 0.000 2.440 79 S HA -0.374 4.166 4.470 0.117 0.000 0.240 79 S C 0.850 175.488 174.600 0.063 0.000 1.014 79 S CA 2.776 61.019 58.200 0.073 0.000 0.980 79 S CB -0.729 62.507 63.200 0.060 0.000 0.775 79 S HN -0.183 8.092 8.310 0.033 0.056 0.499 80 D N 0.806 121.229 120.400 0.038 0.000 2.158 80 D HA -0.229 4.433 4.640 0.037 0.000 0.197 80 D C 0.273 176.594 176.300 0.035 0.000 0.995 80 D CA 2.552 56.572 54.000 0.033 0.000 0.846 80 D CB 0.482 41.294 40.800 0.021 0.000 0.941 80 D HN -0.587 7.754 8.370 0.029 0.047 0.456 81 K N -2.084 118.329 120.400 0.022 0.000 2.263 81 K HA 0.185 4.513 4.320 0.014 0.000 0.282 81 K C 0.058 176.674 176.600 0.027 0.000 1.089 81 K CA -0.335 55.955 56.287 0.004 0.000 0.907 81 K CB -0.594 31.884 32.500 -0.038 0.000 1.148 81 K HN -0.311 7.820 8.250 0.015 0.129 0.470 82 G N 5.023 113.869 108.800 0.077 0.000 3.943 82 G HA2 0.121 4.280 3.960 0.330 0.000 0.275 82 G HA3 0.121 4.251 3.960 0.175 -0.065 0.275 82 G C -2.246 172.752 174.900 0.162 0.000 1.234 82 G CA -0.753 44.459 45.100 0.186 0.000 1.522 82 G HN 0.403 8.730 8.290 0.062 0.000 0.636 83 N N 1.468 120.181 118.700 0.022 0.000 2.491 83 N HA 0.517 5.388 4.740 -0.013 -0.139 0.274 83 N C -1.728 173.716 175.510 -0.111 0.000 1.023 83 N CA -0.784 52.240 53.050 -0.044 0.000 0.902 83 N CB 3.070 41.484 38.487 -0.122 0.000 1.267 83 N HN -0.769 7.476 8.380 -0.100 0.075 0.503 84 Y N 5.118 125.425 120.300 0.012 0.000 2.341 84 Y HA 0.165 4.832 4.550 0.196 0.000 0.338 84 Y C -1.274 174.586 175.900 -0.067 0.000 0.965 84 Y CA -0.972 57.189 58.100 0.103 0.000 1.108 84 Y CB 3.369 41.880 38.460 0.085 0.000 1.180 84 Y HN 0.600 9.067 8.280 0.311 0.000 0.458 85 T N 5.192 119.830 114.554 0.141 0.000 2.809 85 T HA 0.554 4.882 4.350 -0.356 -0.192 0.284 85 T C -1.917 172.895 174.700 0.186 0.000 0.992 85 T CA -0.603 61.469 62.100 -0.046 0.000 0.957 85 T CB 1.041 69.887 68.868 -0.037 0.000 0.942 85 T HN 1.047 9.344 8.240 0.262 0.100 0.439 86 c N 9.008 127.668 118.600 0.100 0.000 2.239 86 c HA 0.375 5.187 4.570 0.404 0.000 0.323 86 c C -1.138 173.069 174.090 0.195 0.000 1.205 86 c CA -1.757 54.793 56.329 0.368 0.000 1.584 86 c CB -0.288 42.658 42.510 0.727 0.000 2.201 86 c HN 1.137 9.071 8.230 -0.300 0.116 0.475 87 V N 10.408 130.351 119.914 0.049 0.000 2.294 87 V HA 0.435 4.745 4.120 0.021 -0.177 0.272 87 V C -1.656 174.400 176.094 -0.063 0.000 1.027 87 V CA -0.894 61.395 62.300 -0.017 0.000 0.823 87 V CB 1.151 32.927 31.823 -0.079 0.000 1.030 87 V HN 0.201 8.388 8.190 -0.006 0.000 0.457 88 V N 8.793 128.724 119.914 0.029 0.000 2.333 88 V HA 0.173 4.240 4.120 -0.088 0.000 0.274 88 V C -2.189 173.905 176.094 -0.000 0.000 1.028 88 V CA -1.311 60.992 62.300 0.005 0.000 0.851 88 V CB 1.721 33.610 31.823 0.110 0.000 1.000 88 V HN 0.068 8.322 8.190 0.106 0.000 0.456 89 E N 9.961 130.131 120.200 -0.050 0.000 2.214 89 E HA 0.426 4.884 4.350 -0.005 -0.112 0.274 89 E C -1.814 174.780 176.600 -0.011 0.000 0.977 89 E CA -1.800 54.582 56.400 -0.030 0.000 0.827 89 E CB 3.518 33.182 29.700 -0.059 0.000 1.130 89 E HN 0.856 9.072 8.360 -0.102 0.083 0.394 90 N N 2.973 121.683 118.700 0.017 0.000 2.902 90 N HA 0.383 5.131 4.740 0.014 0.000 0.268 90 N C 0.554 176.090 175.510 0.043 0.000 1.450 90 N CA -1.242 51.828 53.050 0.034 0.000 0.819 90 N CB 2.186 40.709 38.487 0.061 0.000 1.540 90 N HN 0.719 9.007 8.380 0.024 0.106 0.545 91 E N -0.753 119.481 120.200 0.058 0.000 2.338 91 E HA -0.257 4.106 4.350 0.020 0.000 0.197 91 E C 0.130 176.777 176.600 0.078 0.000 1.007 91 E CA 2.166 58.598 56.400 0.054 0.000 0.849 91 E CB 0.070 29.807 29.700 0.060 0.000 0.774 91 E HN 0.611 9.005 8.360 0.057 0.000 0.506 92 Y N -3.253 117.049 120.300 0.003 0.000 2.467 92 Y HA 0.227 4.781 4.550 0.007 0.000 0.250 92 Y C -1.545 174.365 175.900 0.016 0.000 1.155 92 Y CA -0.150 57.956 58.100 0.011 0.000 1.249 92 Y CB 0.968 39.440 38.460 0.019 0.000 1.146 92 Y HN -0.426 7.935 8.280 0.208 0.044 0.524 93 G N -1.832 107.033 108.800 0.109 0.000 2.352 93 G HA2 -0.164 3.804 3.960 0.014 0.000 0.302 93 G HA3 -0.164 3.868 3.960 0.121 0.000 0.302 93 G C -3.141 171.793 174.900 0.056 0.000 1.370 93 G CA -0.344 44.799 45.100 0.072 0.000 0.918 93 G HN -0.798 7.377 8.290 0.093 0.171 0.610 94 S N 0.269 115.988 115.700 0.032 0.000 2.521 94 S HA 0.657 5.290 4.470 0.022 -0.150 0.295 94 S C -0.851 173.756 174.600 0.011 0.000 1.098 94 S CA -1.089 57.118 58.200 0.013 0.000 0.999 94 S CB 2.900 66.089 63.200 -0.019 0.000 1.034 94 S HN 0.135 8.461 8.310 0.025 0.000 0.483 95 I N 0.649 121.226 120.570 0.011 0.000 2.740 95 I HA 0.283 4.423 4.170 -0.050 0.000 0.303 95 I C -1.660 174.402 176.117 -0.092 0.000 1.044 95 I CA -1.352 59.929 61.300 -0.032 0.000 1.064 95 I CB 2.965 40.981 38.000 0.028 0.000 1.249 95 I HN 0.618 8.731 8.210 0.024 0.112 0.433 96 N N 1.961 120.533 118.700 -0.214 0.000 2.284 96 N HA 0.252 5.028 4.740 -0.101 -0.096 0.300 96 N C -1.647 173.636 175.510 -0.378 0.000 1.047 96 N CA -0.806 52.125 53.050 -0.198 0.000 0.821 96 N CB 3.819 42.227 38.487 -0.131 0.000 1.337 96 N HN 0.176 8.405 8.380 -0.252 0.000 0.482 97 H N 2.106 121.144 119.070 -0.053 0.000 2.689 97 H HA 0.312 4.841 4.556 -0.045 0.000 0.346 97 H C -1.266 173.805 175.328 -0.427 0.000 1.037 97 H CA -0.955 55.025 56.048 -0.114 0.000 1.234 97 H CB 4.139 33.943 29.762 0.068 0.000 1.572 97 H HN 0.374 8.556 8.280 -0.015 0.089 0.524 98 T N 5.306 119.728 114.554 -0.219 0.000 2.855 98 T HA 0.443 4.643 4.350 -0.423 -0.104 0.281 98 T C -1.498 173.103 174.700 -0.166 0.000 1.007 98 T CA -0.564 61.361 62.100 -0.291 0.000 1.009 98 T CB 1.516 70.341 68.868 -0.072 0.000 0.983 98 T HN 0.278 8.508 8.240 -0.017 0.000 0.455 99 Y N 2.587 122.933 120.300 0.077 0.000 2.391 99 Y HA 0.262 4.866 4.550 0.090 0.000 0.341 99 Y C -1.544 174.375 175.900 0.032 0.000 0.965 99 Y CA -2.248 55.887 58.100 0.058 0.000 1.067 99 Y CB 3.117 41.562 38.460 -0.026 0.000 1.199 99 Y HN 0.950 9.011 8.280 -0.217 0.088 0.450 100 H N 4.909 124.107 119.070 0.213 0.000 2.724 100 H HA 0.219 4.867 4.556 0.152 0.000 0.278 100 H C -1.180 174.228 175.328 0.134 0.000 1.159 100 H CA 0.096 56.232 56.048 0.148 0.000 1.254 100 H CB 0.090 29.910 29.762 0.097 0.000 1.412 100 H HN 0.544 8.973 8.280 0.383 0.081 0.488 101 L N 4.394 125.746 121.223 0.215 0.000 2.344 101 L HA 0.364 4.933 4.340 0.153 -0.138 0.272 101 L C 0.056 177.021 176.870 0.159 0.000 1.035 101 L CA -0.825 54.120 54.840 0.175 0.000 0.807 101 L CB 1.861 44.022 42.059 0.171 0.000 1.237 101 L HN 0.539 8.804 8.230 0.190 0.079 0.442 102 D N 1.534 122.005 120.400 0.119 0.000 2.375 102 D HA 0.335 5.038 4.640 0.105 0.000 0.247 102 D C -1.552 174.794 176.300 0.076 0.000 1.061 102 D CA -0.719 53.338 54.000 0.095 0.000 0.834 102 D CB 2.906 43.750 40.800 0.072 0.000 1.247 102 D HN -0.061 8.372 8.370 0.105 0.000 0.489 103 V N 5.121 125.077 119.914 0.070 0.000 2.455 103 V HA 0.161 4.454 4.120 0.061 -0.137 0.273 103 V C -0.818 175.300 176.094 0.040 0.000 1.045 103 V CA 0.211 62.545 62.300 0.057 0.000 0.976 103 V CB 0.512 32.367 31.823 0.053 0.000 0.993 103 V HN 0.331 8.564 8.190 0.072 0.000 0.475 104 V N 0.000 119.934 119.914 0.033 0.000 2.409 104 V HA 0.000 4.133 4.120 0.022 0.000 0.244 104 V CA 0.000 62.314 62.300 0.023 0.000 1.235 104 V CB 0.000 31.835 31.823 0.019 0.000 1.184 104 V HN 0.000 8.211 8.190 0.036 0.000 0.556