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 2edk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPVL IVTPLEDQQV FVGDRVEMAV EVSEEGAQVM WMKNGVELTR DATA SEQUENCE EDSFKARYRF KKDGKRHILI FSDVVQEDRG RYQVITNGGQ CEAELIVEEK DATA SEQUENCE Q 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 0.036 115.737 115.700 0.002 0.000 2.572 2 S HA -0.039 4.432 4.470 0.001 0.000 0.262 2 S C -0.000 174.601 174.600 0.002 0.000 1.375 2 S CA -0.107 58.094 58.200 0.002 0.000 0.996 2 S CB 1.008 64.209 63.200 0.002 0.000 0.892 2 S HN -0.188 8.124 8.310 0.003 0.000 0.562 3 S N 1.475 117.176 115.700 0.001 0.000 2.457 3 S HA -0.003 4.468 4.470 0.001 0.000 0.294 3 S C -0.221 174.380 174.600 0.002 0.000 1.201 3 S CA 0.775 58.976 58.200 0.001 0.000 1.112 3 S CB -0.187 63.014 63.200 0.001 0.000 1.018 3 S HN 0.228 8.538 8.310 0.001 0.000 0.511 4 G N 4.802 113.603 108.800 0.002 0.000 2.789 4 G HA2 0.194 4.155 3.960 0.002 0.000 0.164 4 G HA3 0.194 4.156 3.960 0.003 0.000 0.164 4 G C -0.962 173.939 174.900 0.002 0.000 1.279 4 G CA 0.537 45.639 45.100 0.002 0.000 0.741 4 G HN 0.316 8.607 8.290 0.002 0.000 0.685 5 S N 0.853 116.554 115.700 0.003 0.000 2.614 5 S HA 0.311 4.782 4.470 0.002 0.000 0.275 5 S C -0.954 173.648 174.600 0.003 0.000 1.161 5 S CA -0.115 58.086 58.200 0.003 0.000 0.969 5 S CB 0.791 63.993 63.200 0.004 0.000 1.059 5 S HN 0.077 8.389 8.310 0.003 0.000 0.482 6 S N 2.825 118.526 115.700 0.002 0.000 2.709 6 S HA 0.535 5.006 4.470 0.002 0.000 0.302 6 S C -0.904 173.696 174.600 0.000 0.000 1.127 6 S CA -0.565 57.635 58.200 0.001 0.000 0.905 6 S CB 1.339 64.539 63.200 -0.000 0.000 1.151 6 S HN 0.135 8.446 8.310 0.001 0.000 0.510 7 G N -0.267 108.533 108.800 -0.001 0.000 2.352 7 G HA2 -0.023 3.935 3.960 -0.003 0.000 0.305 7 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.305 7 G C -3.399 171.498 174.900 -0.004 0.000 1.537 7 G CA -0.206 44.893 45.100 -0.002 0.000 0.959 7 G HN -0.041 8.248 8.290 -0.001 0.000 0.668 8 P HA 0.063 4.643 4.420 -0.013 -0.168 0.272 8 P C -1.156 176.138 177.300 -0.010 0.000 1.223 8 P CA -1.046 62.048 63.100 -0.011 0.000 0.784 8 P CB 0.977 32.669 31.700 -0.012 0.000 0.923 9 V N 1.998 121.902 119.914 -0.016 0.000 2.275 9 V HA 0.093 4.210 4.120 -0.005 0.000 0.272 9 V C -0.697 175.382 176.094 -0.024 0.000 1.028 9 V CA -0.722 61.569 62.300 -0.014 0.000 0.810 9 V CB 0.345 32.158 31.823 -0.015 0.000 1.043 9 V HN -0.179 8.053 8.190 -0.022 -0.055 0.453 10 L N 6.535 127.748 121.223 -0.017 0.000 2.397 10 L HA 0.070 4.392 4.340 -0.030 0.000 0.271 10 L C -0.182 176.675 176.870 -0.022 0.000 1.148 10 L CA -0.484 54.343 54.840 -0.022 0.000 0.825 10 L CB 1.033 43.083 42.059 -0.015 0.000 1.117 10 L HN -0.570 7.654 8.230 -0.010 0.000 0.456 11 I N 2.209 122.758 120.570 -0.035 0.000 2.294 11 I HA -0.128 4.104 4.170 -0.029 -0.079 0.295 11 I C 0.341 176.446 176.117 -0.020 0.000 1.098 11 I CA 0.051 61.328 61.300 -0.037 0.000 1.277 11 I CB -0.848 37.112 38.000 -0.067 0.000 1.434 11 I HN 0.033 8.218 8.210 -0.041 0.000 0.498 12 V N 8.428 128.340 119.914 -0.004 0.000 2.237 12 V HA -0.238 3.881 4.120 -0.002 0.000 0.245 12 V C 0.754 176.848 176.094 0.001 0.000 1.046 12 V CA 2.592 64.893 62.300 0.001 0.000 1.007 12 V CB 0.164 31.993 31.823 0.010 0.000 0.638 12 V HN 0.320 8.512 8.190 0.003 0.000 0.445 13 T N -0.612 113.946 114.554 0.007 0.000 3.060 13 T HA 0.434 4.786 4.350 0.003 0.000 0.367 13 T C -2.158 172.543 174.700 0.003 0.000 1.229 13 T CA -2.228 59.877 62.100 0.008 0.000 1.104 13 T CB 0.554 69.434 68.868 0.020 0.000 1.083 13 T HN -0.244 7.878 8.240 0.014 0.127 0.524 14 P HA -0.004 4.379 4.420 -0.063 0.000 0.288 14 P C -1.282 176.011 177.300 -0.012 0.000 1.291 14 P CA -0.693 62.386 63.100 -0.035 0.000 0.766 14 P CB 0.472 32.148 31.700 -0.041 0.000 1.242 15 L N -2.712 118.500 121.223 -0.018 0.000 2.468 15 L HA 0.179 4.543 4.340 0.039 0.000 0.254 15 L C 0.158 177.037 176.870 0.014 0.000 1.171 15 L CA -0.296 54.555 54.840 0.019 0.000 0.809 15 L CB 0.817 42.901 42.059 0.042 0.000 1.155 15 L HN 0.069 8.269 8.230 -0.050 0.000 0.473 16 E N 0.047 120.258 120.200 0.018 0.000 2.390 16 E HA 0.135 4.490 4.350 0.007 0.000 0.277 16 E C -1.210 175.391 176.600 0.002 0.000 0.939 16 E CA -1.514 54.891 56.400 0.008 0.000 0.769 16 E CB 2.747 32.450 29.700 0.004 0.000 1.251 16 E HN -0.075 8.299 8.360 0.024 0.000 0.450 17 D N -0.686 119.713 120.400 -0.002 0.000 2.520 17 D HA -0.269 4.575 4.640 -0.005 -0.207 0.243 17 D C -0.859 175.425 176.300 -0.026 0.000 1.160 17 D CA 0.567 54.561 54.000 -0.011 0.000 0.877 17 D CB -0.233 40.560 40.800 -0.013 0.000 1.150 17 D HN 0.046 8.416 8.370 -0.000 0.000 0.494 18 Q N 2.573 122.348 119.800 -0.041 0.000 2.333 18 Q HA 0.225 4.535 4.340 -0.050 0.000 0.267 18 Q C -1.732 174.216 176.000 -0.085 0.000 1.012 18 Q CA -0.890 54.878 55.803 -0.059 0.000 0.824 18 Q CB 2.988 31.686 28.738 -0.066 0.000 1.290 18 Q HN -0.246 8.001 8.270 -0.039 0.000 0.449 19 Q N 7.391 127.131 119.800 -0.101 0.000 2.400 19 Q HA 0.423 4.849 4.340 -0.163 -0.184 0.255 19 Q C -0.998 174.878 176.000 -0.208 0.000 1.008 19 Q CA -0.754 54.954 55.803 -0.159 0.000 0.841 19 Q CB 0.866 29.511 28.738 -0.155 0.000 1.220 19 Q HN 0.427 8.647 8.270 -0.084 0.000 0.474 20 V N 0.070 119.839 119.914 -0.241 0.000 3.156 20 V HA 0.475 4.461 4.120 -0.223 0.000 0.311 20 V C -2.744 173.153 176.094 -0.328 0.000 1.208 20 V CA -2.552 59.612 62.300 -0.227 0.000 1.063 20 V CB 3.289 35.054 31.823 -0.096 0.000 1.098 20 V HN 0.479 8.538 8.190 -0.218 0.000 0.452 21 F N -1.846 118.091 119.950 -0.022 0.000 2.523 21 F HA 0.663 5.355 4.527 -0.019 -0.177 0.329 21 F C -0.085 175.702 175.800 -0.022 0.000 1.061 21 F CA -1.994 55.995 58.000 -0.019 0.000 0.967 21 F CB 2.621 41.613 39.000 -0.013 0.000 1.218 21 F HN -0.134 8.222 8.300 0.094 0.000 0.480 22 V N 0.880 120.932 119.914 0.230 0.000 2.475 22 V HA -0.346 3.911 4.120 0.064 -0.099 0.292 22 V C 0.632 176.775 176.094 0.082 0.000 1.003 22 V CA 1.111 63.475 62.300 0.106 0.000 1.120 22 V CB -0.645 31.226 31.823 0.081 0.000 0.937 22 V HN 0.275 8.658 8.190 0.323 0.000 0.476 23 G N 7.496 116.329 108.800 0.055 0.000 2.288 23 G HA2 -0.321 3.658 3.960 0.033 0.000 0.205 23 G HA3 -0.321 3.659 3.960 0.034 0.000 0.205 23 G C -1.443 173.487 174.900 0.050 0.000 1.071 23 G CA -0.057 45.068 45.100 0.042 0.000 0.788 23 G HN 0.308 8.624 8.290 0.042 0.000 0.491 24 D N -1.784 118.649 120.400 0.055 0.000 2.687 24 D HA 0.213 4.884 4.640 0.052 0.000 0.264 24 D C -1.778 174.552 176.300 0.050 0.000 1.091 24 D CA -1.210 52.824 54.000 0.056 0.000 1.123 24 D CB 2.757 43.602 40.800 0.074 0.000 1.407 24 D HN -0.415 7.984 8.370 0.048 0.000 0.591 25 R N -0.148 120.380 120.500 0.046 0.000 2.207 25 R HA 0.096 4.477 4.340 0.068 0.000 0.334 25 R C -0.799 175.532 176.300 0.053 0.000 1.013 25 R CA -0.553 55.578 56.100 0.052 0.000 0.858 25 R CB 0.823 31.145 30.300 0.036 0.000 1.094 25 R HN 0.102 8.398 8.270 0.044 0.000 0.457 26 V N 7.137 127.108 119.914 0.094 0.000 2.448 26 V HA 0.217 4.360 4.120 0.037 0.000 0.295 26 V C -1.717 174.464 176.094 0.146 0.000 1.025 26 V CA -1.092 61.263 62.300 0.093 0.000 0.859 26 V CB 2.258 34.099 31.823 0.029 0.000 0.988 26 V HN 0.291 8.568 8.190 0.145 0.000 0.431 27 E N 5.878 126.119 120.200 0.069 0.000 2.267 27 E HA 0.274 4.803 4.350 0.017 -0.169 0.248 27 E C -1.082 175.541 176.600 0.038 0.000 0.899 27 E CA -1.627 54.794 56.400 0.035 0.000 0.764 27 E CB 1.250 30.959 29.700 0.014 0.000 1.227 27 E HN 0.317 8.702 8.360 0.041 0.000 0.421 28 M N 5.667 125.289 119.600 0.037 0.000 2.261 28 M HA 0.093 4.629 4.480 0.093 0.000 0.349 28 M C -1.350 175.079 176.300 0.215 0.000 1.305 28 M CA -0.127 55.237 55.300 0.106 0.000 1.240 28 M CB 0.183 32.850 32.600 0.113 0.000 1.394 28 M HN -0.285 8.007 8.290 0.003 0.000 0.438 29 A N 4.919 127.848 122.820 0.181 0.000 2.295 29 A HA 0.747 5.465 4.320 0.260 -0.242 0.318 29 A C -1.127 176.586 177.584 0.215 0.000 1.134 29 A CA -1.950 50.209 52.037 0.204 0.000 0.827 29 A CB 2.346 21.414 19.000 0.113 0.000 1.136 29 A HN -0.058 8.167 8.150 0.124 0.000 0.493 30 V N -3.329 116.725 119.914 0.232 0.000 2.777 30 V HA 0.488 4.830 4.120 0.093 -0.166 0.306 30 V C -2.069 174.110 176.094 0.141 0.000 1.112 30 V CA -1.471 60.915 62.300 0.144 0.000 0.917 30 V CB 4.244 36.104 31.823 0.061 0.000 1.018 30 V HN -0.315 8.043 8.190 0.279 0.000 0.426 31 E N 6.725 126.974 120.200 0.082 0.000 2.167 31 E HA 0.648 5.236 4.350 0.092 -0.183 0.284 31 E C -0.352 176.285 176.600 0.062 0.000 1.016 31 E CA -1.768 54.676 56.400 0.073 0.000 0.817 31 E CB 2.008 31.734 29.700 0.044 0.000 1.080 31 E HN 0.201 8.483 8.360 0.056 0.112 0.397 32 V N 3.312 123.279 119.914 0.088 0.000 3.345 32 V HA 0.543 4.777 4.120 0.030 -0.096 0.308 32 V C -0.698 175.423 176.094 0.045 0.000 1.168 32 V CA -3.529 58.810 62.300 0.065 0.000 1.024 32 V CB 2.345 34.235 31.823 0.111 0.000 1.211 32 V HN 0.407 8.558 8.190 0.113 0.107 0.461 33 S N -1.925 113.793 115.700 0.031 0.000 2.568 33 S HA 0.030 4.512 4.470 0.021 0.000 0.232 33 S C -0.690 173.925 174.600 0.026 0.000 0.975 33 S CA 0.001 58.214 58.200 0.022 0.000 0.949 33 S CB 0.927 64.133 63.200 0.010 0.000 0.829 33 S HN -0.283 8.043 8.310 0.026 0.000 0.479 34 E N -0.593 119.633 120.200 0.043 0.000 2.347 34 E HA 0.029 4.397 4.350 0.031 0.000 0.285 34 E C -0.519 176.121 176.600 0.067 0.000 0.925 34 E CA -0.565 55.862 56.400 0.044 0.000 0.779 34 E CB 3.026 32.748 29.700 0.036 0.000 1.233 34 E HN -0.720 7.599 8.360 0.060 0.077 0.414 35 E N 4.191 124.417 120.200 0.044 0.000 1.998 35 E HA -0.236 4.268 4.350 0.022 -0.141 0.196 35 E C 1.106 177.744 176.600 0.062 0.000 1.003 35 E CA 2.955 59.375 56.400 0.034 0.000 0.829 35 E CB 0.136 29.844 29.700 0.013 0.000 0.777 35 E HN 0.341 8.719 8.360 0.031 0.000 0.460 36 G N -1.121 107.710 108.800 0.052 0.000 3.003 36 G HA2 -0.026 3.976 3.960 0.071 0.000 0.266 36 G HA3 -0.026 3.960 3.960 0.043 0.000 0.266 36 G C -1.551 173.397 174.900 0.080 0.000 0.755 36 G CA -0.698 44.440 45.100 0.063 0.000 2.061 36 G HN 0.070 8.382 8.290 0.037 0.000 0.599 37 A N 2.254 125.159 122.820 0.141 0.000 2.306 37 A HA 0.184 4.536 4.320 0.053 0.000 0.314 37 A C -0.831 176.792 177.584 0.065 0.000 1.164 37 A CA -0.896 51.200 52.037 0.100 0.000 0.822 37 A CB 1.555 20.626 19.000 0.117 0.000 1.130 37 A HN -0.168 8.047 8.150 0.209 0.060 0.496 38 Q N 3.713 123.514 119.800 0.002 0.000 2.297 38 Q HA 0.075 4.419 4.340 0.006 0.000 0.265 38 Q C -0.304 175.654 176.000 -0.071 0.000 0.904 38 Q CA -0.877 54.915 55.803 -0.018 0.000 0.969 38 Q CB 0.090 28.820 28.738 -0.013 0.000 1.115 38 Q HN 0.233 8.501 8.270 -0.004 0.000 0.433 39 V N 1.283 121.101 119.914 -0.159 0.000 2.752 39 V HA -0.264 3.845 4.120 -0.210 -0.115 0.306 39 V C -1.134 174.880 176.094 -0.134 0.000 1.099 39 V CA 1.315 63.469 62.300 -0.244 0.000 1.240 39 V CB 0.743 32.267 31.823 -0.499 0.000 0.887 39 V HN -0.464 7.512 8.190 -0.182 0.104 0.499 40 M N 9.062 128.579 119.600 -0.139 0.000 2.253 40 M HA 0.404 4.952 4.480 0.114 0.000 0.314 40 M C -1.592 174.690 176.300 -0.029 0.000 1.019 40 M CA -1.012 54.286 55.300 -0.004 0.000 0.932 40 M CB 3.668 36.264 32.600 -0.006 0.000 1.606 40 M HN 0.549 8.721 8.290 -0.196 0.000 0.430 41 W N 4.545 125.849 121.300 0.006 0.000 2.376 41 W HA 0.177 4.870 4.660 0.056 0.000 0.322 41 W C -1.300 175.238 176.519 0.032 0.000 1.160 41 W CA -0.560 56.820 57.345 0.057 0.000 1.218 41 W CB 0.961 30.504 29.460 0.138 0.000 1.205 41 W HN 0.493 9.002 8.180 0.548 0.000 0.559 42 M N 1.197 120.916 119.600 0.198 0.000 2.327 42 M HA 0.687 5.442 4.480 0.084 -0.225 0.298 42 M C -1.879 174.410 176.300 -0.019 0.000 1.065 42 M CA -0.901 54.445 55.300 0.076 0.000 0.916 42 M CB 4.476 37.093 32.600 0.028 0.000 1.630 42 M HN 0.105 8.509 8.290 0.190 0.000 0.442 43 K N 3.466 123.808 120.400 -0.097 0.000 2.413 43 K HA 0.240 4.534 4.320 -0.333 -0.173 0.257 43 K C -0.834 175.687 176.600 -0.132 0.000 0.946 43 K CA -0.673 55.462 56.287 -0.253 0.000 0.823 43 K CB 1.837 34.089 32.500 -0.414 0.000 1.109 43 K HN 0.060 8.287 8.250 -0.038 0.000 0.427 44 N N 5.503 124.135 118.700 -0.113 0.000 2.678 44 N HA -0.366 4.347 4.740 -0.047 0.000 0.249 44 N C -0.244 175.246 175.510 -0.034 0.000 1.119 44 N CA 0.898 53.912 53.050 -0.059 0.000 0.718 44 N CB -1.477 36.978 38.487 -0.053 0.000 1.060 44 N HN 0.739 9.038 8.380 -0.135 0.000 0.552 45 G N -4.074 104.708 108.800 -0.030 0.000 2.303 45 G HA2 -0.453 3.501 3.960 -0.011 0.000 0.260 45 G HA3 -0.453 3.501 3.960 -0.011 0.000 0.260 45 G C -1.918 172.980 174.900 -0.004 0.000 1.106 45 G CA 0.374 45.466 45.100 -0.013 0.000 0.900 45 G HN 0.292 8.518 8.290 -0.041 0.039 0.495 46 V N -1.305 118.608 119.914 -0.001 0.000 2.532 46 V HA 0.056 4.188 4.120 0.021 0.000 0.294 46 V C -1.080 175.039 176.094 0.041 0.000 1.036 46 V CA -0.910 61.401 62.300 0.019 0.000 0.876 46 V CB 2.362 34.198 31.823 0.020 0.000 1.012 46 V HN -0.500 7.760 8.190 -0.012 -0.077 0.432 47 E N 7.943 128.171 120.200 0.048 0.000 2.383 47 E HA -0.155 4.352 4.350 0.072 -0.114 0.257 47 E C 0.068 176.727 176.600 0.099 0.000 1.079 47 E CA 0.306 56.746 56.400 0.066 0.000 0.934 47 E CB -0.531 29.198 29.700 0.047 0.000 0.978 47 E HN 0.469 8.851 8.360 0.037 0.000 0.462 48 L N 9.708 131.017 121.223 0.143 0.000 2.505 48 L HA -0.067 4.394 4.340 0.201 0.000 0.275 48 L C -0.014 176.955 176.870 0.166 0.000 1.264 48 L CA -0.287 54.670 54.840 0.196 0.000 1.148 48 L CB -2.372 39.836 42.059 0.248 0.000 1.377 48 L HN 0.483 8.807 8.230 0.158 0.000 0.442 49 T N 0.969 115.604 114.554 0.135 0.000 2.908 49 T HA -0.224 4.154 4.350 0.046 0.000 0.325 49 T C -0.080 174.660 174.700 0.067 0.000 1.092 49 T CA 0.486 62.635 62.100 0.083 0.000 1.125 49 T CB 0.767 69.683 68.868 0.080 0.000 1.016 49 T HN -0.317 7.984 8.240 0.137 0.021 0.550 50 R N 3.411 123.896 120.500 -0.026 0.000 3.311 50 R HA 0.191 4.452 4.340 -0.131 0.000 0.332 50 R C -0.912 175.383 176.300 -0.009 0.000 1.317 50 R CA -0.398 55.636 56.100 -0.110 0.000 1.192 50 R CB -0.175 29.976 30.300 -0.249 0.000 1.454 50 R HN 0.367 8.623 8.270 -0.022 0.000 0.605 51 E N -0.144 120.091 120.200 0.058 0.000 2.412 51 E HA 0.130 4.505 4.350 0.042 0.000 0.255 51 E C -1.676 174.977 176.600 0.089 0.000 0.933 51 E CA -1.342 55.093 56.400 0.059 0.000 0.823 51 E CB 2.432 32.159 29.700 0.046 0.000 1.352 51 E HN -0.138 8.205 8.360 0.090 0.071 0.406 52 D N -0.580 119.861 120.400 0.069 0.000 2.455 52 D HA -0.178 4.513 4.640 0.084 0.000 0.265 52 D C -0.524 175.834 176.300 0.095 0.000 1.284 52 D CA 1.116 55.161 54.000 0.076 0.000 0.944 52 D CB -0.133 40.695 40.800 0.047 0.000 1.121 52 D HN -0.073 8.328 8.370 0.051 0.000 0.525 53 S N 4.251 120.018 115.700 0.113 0.000 2.112 53 S HA 0.142 4.672 4.470 0.100 0.000 0.151 53 S C -0.807 173.848 174.600 0.092 0.000 1.723 53 S CA -1.130 57.127 58.200 0.095 0.000 1.263 53 S CB 0.578 63.828 63.200 0.084 0.000 1.194 53 S HN -0.054 8.326 8.310 0.118 0.000 0.419 54 F N 3.398 123.326 119.950 -0.036 0.000 2.154 54 F HA -0.357 4.136 4.527 -0.056 0.000 0.301 54 F C 1.299 177.056 175.800 -0.072 0.000 1.087 54 F CA 1.688 59.658 58.000 -0.049 0.000 1.274 54 F CB 0.449 39.431 39.000 -0.029 0.000 1.009 54 F HN 0.146 8.606 8.300 0.266 0.000 0.485 55 K N -1.071 119.295 120.400 -0.056 0.000 1.977 55 K HA -0.290 3.907 4.320 -0.204 0.000 0.218 55 K C -0.387 176.068 176.600 -0.242 0.000 1.051 55 K CA 1.299 57.495 56.287 -0.152 0.000 0.953 55 K CB -0.281 32.190 32.500 -0.048 0.000 0.727 55 K HN 0.045 8.324 8.250 0.075 0.016 0.445 56 A N -2.213 120.449 122.820 -0.262 0.000 2.536 56 A HA -0.066 4.038 4.320 -0.360 0.000 0.234 56 A C -0.502 176.773 177.584 -0.515 0.000 1.076 56 A CA 0.698 52.437 52.037 -0.497 0.000 0.769 56 A CB 0.397 18.811 19.000 -0.977 0.000 1.020 56 A HN -0.117 7.924 8.150 -0.181 0.000 0.508 57 R N -1.300 118.895 120.500 -0.510 0.000 2.487 57 R HA 0.180 4.333 4.340 -0.312 0.000 0.272 57 R C -0.828 175.292 176.300 -0.300 0.000 0.928 57 R CA -0.717 55.190 56.100 -0.322 0.000 1.077 57 R CB 1.543 31.743 30.300 -0.167 0.000 1.265 57 R HN 0.309 8.269 8.270 -0.517 0.000 0.537 58 Y N -2.699 117.460 120.300 -0.237 0.000 2.314 58 Y HA 0.140 4.481 4.550 -0.472 -0.074 0.334 58 Y C -0.037 175.527 175.900 -0.560 0.000 1.266 58 Y CA -1.969 55.817 58.100 -0.522 0.000 1.391 58 Y CB 0.118 38.030 38.460 -0.912 0.000 1.306 58 Y HN -0.710 6.995 8.280 -0.958 0.000 0.558 59 R N -0.311 119.983 120.500 -0.344 0.000 2.740 59 R HA 0.331 4.543 4.340 -0.213 0.000 0.282 59 R C -1.597 174.427 176.300 -0.458 0.000 0.969 59 R CA -1.487 54.434 56.100 -0.297 0.000 0.918 59 R CB 2.747 32.953 30.300 -0.157 0.000 1.175 59 R HN -0.177 7.832 8.270 -0.435 0.000 0.464 60 F N 0.682 120.586 119.950 -0.076 0.000 2.404 60 F HA 0.255 4.651 4.527 -0.219 0.000 0.339 60 F C 0.598 176.356 175.800 -0.069 0.000 1.105 60 F CA -0.257 57.674 58.000 -0.115 0.000 1.087 60 F CB 1.432 40.395 39.000 -0.063 0.000 1.143 60 F HN 0.194 8.533 8.300 0.066 0.000 0.491 61 K N 5.022 125.486 120.400 0.108 0.000 2.545 61 K HA 0.348 4.703 4.320 0.059 0.000 0.252 61 K C -2.043 174.591 176.600 0.056 0.000 0.948 61 K CA -0.764 55.557 56.287 0.056 0.000 0.827 61 K CB 2.801 35.300 32.500 -0.001 0.000 1.128 61 K HN 0.230 8.537 8.250 0.096 0.000 0.429 62 K N 8.998 129.411 120.400 0.021 0.000 2.316 62 K HA 0.245 4.580 4.320 -0.172 -0.118 0.267 62 K C -1.014 175.526 176.600 -0.100 0.000 1.025 62 K CA -0.489 55.748 56.287 -0.083 0.000 0.896 62 K CB 1.078 33.550 32.500 -0.046 0.000 1.124 62 K HN 0.522 8.792 8.250 0.033 0.000 0.451 63 D N 8.290 128.608 120.400 -0.137 0.000 2.930 63 D HA 0.164 4.769 4.640 -0.059 0.000 0.304 63 D C -0.108 176.133 176.300 -0.099 0.000 1.298 63 D CA -1.481 52.468 54.000 -0.084 0.000 0.949 63 D CB -0.337 40.435 40.800 -0.047 0.000 1.013 63 D HN 0.297 8.552 8.370 -0.191 0.000 0.510 64 G N 1.210 109.944 108.800 -0.109 0.000 2.687 64 G HA2 -0.462 3.464 3.960 -0.056 0.000 0.303 64 G HA3 -0.462 3.469 3.960 -0.048 0.000 0.303 64 G C -0.264 174.575 174.900 -0.100 0.000 1.209 64 G CA 0.960 46.014 45.100 -0.078 0.000 0.968 64 G HN -0.560 7.616 8.290 -0.109 0.048 0.549 65 K N 2.699 123.070 120.400 -0.048 0.000 2.596 65 K HA 0.011 4.350 4.320 0.032 0.000 0.211 65 K C -1.155 175.452 176.600 0.011 0.000 1.046 65 K CA -0.561 55.726 56.287 0.001 0.000 1.202 65 K CB 0.370 32.883 32.500 0.022 0.000 0.925 65 K HN 0.046 8.276 8.250 -0.033 0.000 0.486 66 R N -1.511 118.935 120.500 -0.089 0.000 2.533 66 R HA 0.814 5.479 4.340 0.114 -0.256 0.288 66 R C -1.950 174.271 176.300 -0.131 0.000 1.039 66 R CA -0.851 55.242 56.100 -0.012 0.000 0.909 66 R CB 3.684 33.989 30.300 0.009 0.000 1.195 66 R HN -0.254 7.790 8.270 -0.195 0.109 0.438 67 H N 4.288 123.458 119.070 0.167 0.000 2.587 67 H HA 0.684 5.508 4.556 0.183 -0.158 0.325 67 H C -0.525 174.968 175.328 0.274 0.000 1.012 67 H CA -1.099 55.100 56.048 0.252 0.000 1.213 67 H CB 2.026 32.032 29.762 0.406 0.000 1.431 67 H HN 0.209 8.718 8.280 0.381 0.000 0.492 68 I N 4.792 125.482 120.570 0.200 0.000 2.525 68 I HA 0.163 4.625 4.170 0.133 -0.212 0.301 68 I C -1.657 174.386 176.117 -0.124 0.000 0.992 68 I CA -1.304 60.038 61.300 0.071 0.000 1.162 68 I CB 2.372 40.384 38.000 0.020 0.000 1.332 68 I HN 0.856 9.148 8.210 0.137 0.000 0.458 69 L N 5.855 126.908 121.223 -0.284 0.000 2.417 69 L HA 0.567 4.648 4.340 -0.652 -0.133 0.259 69 L C -1.046 175.487 176.870 -0.561 0.000 1.023 69 L CA -1.100 53.371 54.840 -0.615 0.000 0.901 69 L CB 1.493 42.976 42.059 -0.960 0.000 1.227 69 L HN -0.440 7.670 8.230 -0.159 0.024 0.454 70 I N 5.819 126.108 120.570 -0.467 0.000 2.696 70 I HA 0.162 4.428 4.170 -0.148 -0.185 0.284 70 I C -0.727 175.081 176.117 -0.515 0.000 1.129 70 I CA 0.486 61.598 61.300 -0.314 0.000 1.410 70 I CB 0.905 38.795 38.000 -0.184 0.000 1.399 70 I HN -0.183 7.778 8.210 -0.415 0.000 0.579 71 F N 6.067 125.970 119.950 -0.079 0.000 2.564 71 F HA 0.254 4.773 4.527 -0.014 0.000 0.361 71 F C 0.266 176.046 175.800 -0.033 0.000 1.161 71 F CA -1.008 56.968 58.000 -0.040 0.000 1.198 71 F CB 0.022 39.000 39.000 -0.038 0.000 1.424 71 F HN -0.165 8.190 8.300 0.092 0.000 0.517 72 S N 1.648 117.386 115.700 0.062 0.000 2.409 72 S HA -0.349 4.133 4.470 0.021 0.000 0.237 72 S C -0.379 174.257 174.600 0.060 0.000 1.060 72 S CA 2.647 60.868 58.200 0.034 0.000 1.052 72 S CB 0.176 63.370 63.200 -0.011 0.000 0.871 72 S HN 0.432 8.733 8.310 -0.015 0.000 0.465 73 D N -2.252 118.207 120.400 0.098 0.000 2.970 73 D HA 0.078 4.754 4.640 0.060 0.000 0.230 73 D C -1.856 174.501 176.300 0.095 0.000 1.276 73 D CA -0.453 53.592 54.000 0.074 0.000 0.910 73 D CB 2.520 43.340 40.800 0.033 0.000 1.590 73 D HN -0.519 7.910 8.370 0.141 0.025 0.551 74 V N 3.364 123.306 119.914 0.047 0.000 2.715 74 V HA 0.449 4.737 4.120 -0.025 -0.184 0.310 74 V C -2.068 174.020 176.094 -0.010 0.000 1.054 74 V CA -3.028 59.261 62.300 -0.018 0.000 0.928 74 V CB 2.919 34.684 31.823 -0.097 0.000 1.007 74 V HN 0.342 8.558 8.190 0.043 0.000 0.437 75 V N 3.612 123.512 119.914 -0.023 0.000 3.167 75 V HA 0.570 4.695 4.120 0.009 0.000 0.310 75 V C 0.562 176.650 176.094 -0.010 0.000 1.207 75 V CA -2.034 60.264 62.300 -0.004 0.000 1.059 75 V CB 2.611 34.436 31.823 0.005 0.000 1.079 75 V HN -0.288 8.084 8.190 -0.045 -0.209 0.446 76 Q N -0.091 119.712 119.800 0.004 0.000 2.234 76 Q HA -0.355 3.984 4.340 -0.002 0.000 0.206 76 Q C 1.886 177.885 176.000 -0.001 0.000 0.980 76 Q CA 3.454 59.259 55.803 0.003 0.000 0.869 76 Q CB -0.252 28.494 28.738 0.013 0.000 0.912 76 Q HN 0.525 8.802 8.270 0.012 0.000 0.436 77 E N -1.659 118.541 120.200 0.001 0.000 2.285 77 E HA -0.234 4.117 4.350 0.003 0.000 0.194 77 E C 0.873 177.475 176.600 0.003 0.000 0.997 77 E CA 1.890 58.292 56.400 0.003 0.000 0.845 77 E CB -0.319 29.385 29.700 0.007 0.000 0.782 77 E HN 0.258 8.584 8.360 0.002 0.036 0.491 78 D N -2.646 117.749 120.400 -0.008 0.000 2.317 78 D HA -0.057 4.594 4.640 0.018 0.000 0.211 78 D C -0.652 175.653 176.300 0.007 0.000 0.966 78 D CA 1.110 55.100 54.000 -0.016 0.000 0.876 78 D CB 0.580 41.318 40.800 -0.103 0.000 0.927 78 D HN -0.271 7.911 8.370 -0.015 0.179 0.519 79 R N 0.205 120.704 120.500 -0.001 0.000 2.351 79 R HA -0.218 4.217 4.340 0.038 -0.071 0.318 79 R C -0.953 175.367 176.300 0.034 0.000 1.055 79 R CA 0.804 56.917 56.100 0.020 0.000 0.968 79 R CB -0.356 29.941 30.300 -0.004 0.000 0.974 79 R HN -0.936 7.165 8.270 -0.012 0.162 0.439 80 G N 2.766 111.615 108.800 0.081 0.000 2.827 80 G HA2 0.195 4.161 3.960 0.009 0.000 0.202 80 G HA3 0.195 4.203 3.960 -0.050 -0.077 0.202 80 G C -2.499 172.444 174.900 0.072 0.000 1.185 80 G CA 0.084 45.197 45.100 0.023 0.000 0.920 80 G HN -0.276 8.117 8.290 0.171 0.000 0.550 81 R N 1.358 121.861 120.500 0.005 0.000 2.415 81 R HA 0.786 5.417 4.340 0.142 -0.206 0.292 81 R C -0.770 175.559 176.300 0.049 0.000 1.295 81 R CA -1.754 54.385 56.100 0.065 0.000 1.137 81 R CB 1.102 31.416 30.300 0.025 0.000 1.135 81 R HN -0.324 8.058 8.270 -0.083 -0.161 0.560 82 Y N 5.142 125.486 120.300 0.074 0.000 2.640 82 Y HA 0.058 4.924 4.550 0.153 -0.224 0.355 82 Y C 0.038 175.976 175.900 0.063 0.000 1.088 82 Y CA 0.064 58.245 58.100 0.135 0.000 1.443 82 Y CB -0.905 37.707 38.460 0.253 0.000 1.224 82 Y HN 0.026 8.645 8.280 0.565 0.000 0.516 83 Q N 4.043 123.904 119.800 0.102 0.000 2.377 83 Q HA 0.282 4.773 4.340 0.007 -0.147 0.249 83 Q C -0.766 175.196 176.000 -0.063 0.000 1.005 83 Q CA -1.195 54.615 55.803 0.012 0.000 0.912 83 Q CB 1.388 30.123 28.738 -0.006 0.000 1.223 83 Q HN 0.514 8.820 8.270 0.061 0.000 0.459 84 V N 8.359 128.167 119.914 -0.177 0.000 2.488 84 V HA -0.046 3.941 4.120 -0.447 -0.135 0.277 84 V C -1.148 174.798 176.094 -0.246 0.000 1.046 84 V CA 0.586 62.664 62.300 -0.370 0.000 0.986 84 V CB 0.864 32.337 31.823 -0.585 0.000 0.989 84 V HN 0.134 8.237 8.190 -0.145 0.000 0.475 85 I N 7.521 127.954 120.570 -0.228 0.000 2.545 85 I HA 0.392 4.482 4.170 -0.134 0.000 0.292 85 I C -1.335 174.689 176.117 -0.154 0.000 1.040 85 I CA -0.882 60.329 61.300 -0.149 0.000 1.068 85 I CB 3.130 41.075 38.000 -0.092 0.000 1.251 85 I HN 0.727 8.776 8.210 -0.268 0.000 0.424 86 T N 3.046 117.528 114.554 -0.122 0.000 2.742 86 T HA 0.454 4.738 4.350 -0.110 0.000 0.282 86 T C -0.880 173.780 174.700 -0.067 0.000 1.025 86 T CA -2.538 59.499 62.100 -0.105 0.000 1.020 86 T CB 1.718 70.517 68.868 -0.114 0.000 1.317 86 T HN 0.179 8.356 8.240 -0.106 0.000 0.538 87 N N -0.932 117.736 118.700 -0.053 0.000 2.362 87 N HA 0.020 4.740 4.740 -0.034 0.000 0.211 87 N C -0.580 174.911 175.510 -0.031 0.000 1.170 87 N CA -0.237 52.791 53.050 -0.036 0.000 0.828 87 N CB -0.519 37.952 38.487 -0.026 0.000 1.034 87 N HN 0.338 8.685 8.380 -0.055 0.000 0.475 88 G N -1.780 106.997 108.800 -0.038 0.000 2.445 88 G HA2 0.159 4.104 3.960 -0.026 0.000 0.204 88 G HA3 0.159 4.271 3.960 -0.028 -0.169 0.204 88 G C -1.146 173.732 174.900 -0.036 0.000 1.542 88 G CA 0.140 45.221 45.100 -0.032 0.000 0.584 88 G HN -0.666 7.472 8.290 -0.049 0.123 1.127 89 G N -0.826 107.944 108.800 -0.049 0.000 2.694 89 G HA2 0.371 4.304 3.960 -0.044 0.000 0.290 89 G HA3 0.371 4.300 3.960 -0.050 0.000 0.290 89 G C -3.195 171.660 174.900 -0.074 0.000 1.386 89 G CA -0.378 44.690 45.100 -0.053 0.000 0.872 89 G HN 0.047 8.303 8.290 -0.058 0.000 0.475 90 Q N -2.137 117.620 119.800 -0.072 0.000 2.511 90 Q HA 0.879 5.260 4.340 -0.121 -0.114 0.289 90 Q C -1.826 174.126 176.000 -0.080 0.000 1.021 90 Q CA -2.066 53.683 55.803 -0.090 0.000 0.785 90 Q CB 2.984 31.677 28.738 -0.075 0.000 1.472 90 Q HN 0.136 8.372 8.270 -0.058 0.000 0.411 91 C N -0.187 119.058 119.300 -0.093 0.000 3.314 91 C HA 0.271 4.701 4.460 -0.050 0.000 0.344 91 C C -2.653 172.303 174.990 -0.056 0.000 1.461 91 C CA -1.393 57.584 59.018 -0.069 0.000 1.249 91 C CB 2.683 30.378 27.740 -0.075 0.000 1.632 91 C HN 0.915 8.969 8.230 -0.117 0.105 0.452 92 E N -0.175 120.009 120.200 -0.026 0.000 2.390 92 E HA 0.321 4.843 4.350 0.015 -0.163 0.277 92 E C -3.035 173.581 176.600 0.027 0.000 0.939 92 E CA -1.836 54.568 56.400 0.006 0.000 0.769 92 E CB 3.562 33.266 29.700 0.007 0.000 1.251 92 E HN 0.018 8.363 8.360 -0.024 0.000 0.450 93 A N 0.610 123.472 122.820 0.070 0.000 2.594 93 A HA 0.451 4.795 4.320 0.041 0.000 0.291 93 A C -2.593 175.048 177.584 0.095 0.000 1.105 93 A CA -0.516 51.563 52.037 0.071 0.000 0.694 93 A CB 2.972 22.016 19.000 0.074 0.000 1.291 93 A HN -0.459 7.752 8.150 0.102 0.000 0.410 94 E N 0.900 121.137 120.200 0.060 0.000 2.186 94 E HA 0.374 4.927 4.350 0.086 -0.152 0.255 94 E C -1.173 175.448 176.600 0.035 0.000 0.881 94 E CA -1.879 54.554 56.400 0.056 0.000 0.752 94 E CB 2.277 31.993 29.700 0.026 0.000 1.176 94 E HN 0.100 8.483 8.360 0.038 0.000 0.421 95 L N 8.590 129.849 121.223 0.060 0.000 2.312 95 L HA 0.151 4.465 4.340 -0.042 0.000 0.287 95 L C -1.321 175.534 176.870 -0.025 0.000 1.091 95 L CA -0.517 54.320 54.840 -0.005 0.000 0.846 95 L CB 0.174 42.226 42.059 -0.011 0.000 1.219 95 L HN -0.305 8.002 8.230 0.129 0.000 0.439 96 I N 8.981 129.519 120.570 -0.054 0.000 2.363 96 I HA -0.040 4.101 4.170 -0.048 0.000 0.292 96 I C -1.486 174.567 176.117 -0.106 0.000 1.075 96 I CA 0.373 61.630 61.300 -0.071 0.000 1.333 96 I CB -0.038 37.913 38.000 -0.083 0.000 1.415 96 I HN 0.647 8.821 8.210 -0.060 0.000 0.502 97 V N 8.386 128.252 119.914 -0.081 0.000 2.357 97 V HA 0.396 4.606 4.120 -0.119 -0.162 0.284 97 V C -0.872 175.189 176.094 -0.055 0.000 1.018 97 V CA -2.025 60.226 62.300 -0.081 0.000 0.841 97 V CB -0.121 31.672 31.823 -0.050 0.000 0.991 97 V HN 0.293 8.451 8.190 -0.054 0.000 0.437 98 E N 7.240 127.392 120.200 -0.081 0.000 2.249 98 E HA 0.337 4.714 4.350 0.045 0.000 0.263 98 E C -1.329 175.451 176.600 0.299 0.000 0.950 98 E CA -2.502 53.924 56.400 0.043 0.000 0.827 98 E CB 3.481 33.134 29.700 -0.079 0.000 1.220 98 E HN 0.370 8.620 8.360 -0.183 0.000 0.411 99 E N 0.745 121.110 120.200 0.275 0.000 2.349 99 E HA -0.032 4.422 4.350 0.173 0.000 0.262 99 E C -0.753 175.943 176.600 0.160 0.000 1.088 99 E CA 0.043 56.564 56.400 0.203 0.000 0.899 99 E CB 0.803 30.558 29.700 0.092 0.000 1.044 99 E HN 0.293 8.775 8.360 0.204 0.000 0.420 100 K N 0.545 120.918 120.400 -0.045 0.000 2.118 100 K HA -0.018 3.823 4.320 -0.798 0.000 0.240 100 K C -0.175 176.276 176.600 -0.249 0.000 1.035 100 K CA 0.056 56.144 56.287 -0.332 0.000 0.899 100 K CB 0.781 33.148 32.500 -0.221 0.000 1.085 100 K HN 0.011 8.264 8.250 0.004 0.000 0.498 101 Q N 0.000 119.621 119.800 -0.298 0.000 2.315 101 Q HA 0.000 4.258 4.340 -0.136 0.000 0.214 101 Q CA 0.000 55.699 55.803 -0.174 0.000 1.022 101 Q CB 0.000 28.635 28.738 -0.172 0.000 1.108 101 Q HN 0.000 8.029 8.270 -0.402 0.000 0.481