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 1nct_1_A DATA FIRST_RESID -6 DATA SEQUENCE SKTTLAARIL TKPRSMTVYE GESARFSCDT DGEPVPTVTW LRKGQVLSTS DATA SEQUENCE ARHQVTTTKY KSTFEISSVQ ASDEGNYSVV VENSEGKQEA EFTLTIQK 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 -6 S HA 0.000 4.488 4.470 0.030 0.000 0.327 -6 S C 0.000 174.611 174.600 0.018 0.000 1.055 -6 S CA 0.000 58.212 58.200 0.021 0.000 1.107 -6 S CB 0.000 63.210 63.200 0.017 0.000 0.593 -5 K N 2.613 123.026 120.400 0.021 0.000 2.113 -5 K HA -0.201 4.127 4.320 0.013 0.000 0.208 -5 K C 0.135 176.744 176.600 0.014 0.000 1.047 -5 K CA 2.307 58.604 56.287 0.017 0.000 0.928 -5 K CB -0.167 32.345 32.500 0.020 0.000 0.716 -5 K HN 0.114 8.379 8.250 0.026 0.000 0.446 -4 T N -4.599 109.964 114.554 0.016 0.000 3.000 -4 T HA -0.049 4.306 4.350 0.009 0.000 0.233 -4 T C 0.342 175.048 174.700 0.010 0.000 1.036 -4 T CA 1.757 63.864 62.100 0.012 0.000 1.333 -4 T CB 0.506 69.381 68.868 0.012 0.000 1.048 -4 T HN -0.147 8.096 8.240 0.021 0.010 0.425 -3 T N 0.356 114.918 114.554 0.012 0.000 4.970 -3 T HA -0.008 4.347 4.350 0.009 0.000 0.326 -3 T C -1.472 173.234 174.700 0.011 0.000 0.879 -3 T CA 0.276 62.382 62.100 0.009 0.000 0.672 -3 T CB -0.005 68.867 68.868 0.006 0.000 0.805 -3 T HN -0.213 8.036 8.240 0.015 0.000 0.397 -2 L N 0.924 122.157 121.223 0.017 0.000 2.977 -2 L HA 0.237 4.586 4.340 0.015 0.000 0.175 -2 L C -1.375 175.507 176.870 0.019 0.000 1.360 -2 L CA -0.093 54.760 54.840 0.020 0.000 1.392 -2 L CB 0.938 43.017 42.059 0.033 0.000 2.342 -2 L HN -0.102 8.140 8.230 0.020 0.000 0.524 -1 A N -4.374 118.461 122.820 0.024 0.000 2.163 -1 A HA 0.193 4.654 4.320 0.014 -0.132 0.140 -1 A C -2.829 174.766 177.584 0.019 0.000 1.539 -1 A CA -0.038 52.008 52.037 0.016 0.000 2.785 -1 A CB 0.872 19.877 19.000 0.008 0.000 2.970 -1 A HN -0.260 7.910 8.150 0.032 0.000 1.262 0 A N 0.058 122.884 122.820 0.010 0.000 2.442 0 A HA 0.796 5.307 4.320 0.020 -0.179 0.284 0 A C -2.038 175.548 177.584 0.003 0.000 1.058 0 A CA -0.775 51.266 52.037 0.007 0.000 0.738 0 A CB 2.071 21.064 19.000 -0.011 0.000 1.242 0 A HN -0.065 8.088 8.150 0.005 0.000 0.421 1 R N 0.488 120.995 120.500 0.012 0.000 2.515 1 R HA 0.541 5.144 4.340 -0.001 -0.264 0.291 1 R C -1.132 175.174 176.300 0.011 0.000 1.046 1 R CA -1.582 54.523 56.100 0.008 0.000 0.914 1 R CB 2.071 32.379 30.300 0.013 0.000 1.191 1 R HN -0.209 8.076 8.270 0.026 0.000 0.435 2 I N 4.309 124.879 120.570 -0.000 0.000 2.453 2 I HA -0.175 3.999 4.170 0.007 0.000 0.300 2 I C -0.053 176.075 176.117 0.018 0.000 1.159 2 I CA 0.425 61.727 61.300 0.004 0.000 1.379 2 I CB -1.003 36.989 38.000 -0.014 0.000 1.460 2 I HN 0.534 8.880 8.210 -0.008 -0.140 0.601 3 L N 7.803 129.043 121.223 0.029 0.000 2.089 3 L HA -0.289 4.065 4.340 0.022 0.000 0.213 3 L C -0.551 176.338 176.870 0.032 0.000 1.079 3 L CA 2.311 57.168 54.840 0.029 0.000 0.758 3 L CB 0.547 42.626 42.059 0.035 0.000 0.891 3 L HN 0.190 8.441 8.230 0.036 0.000 0.433 4 T N -3.933 110.644 114.554 0.039 0.000 2.932 4 T HA 0.202 4.577 4.350 0.041 0.000 0.318 4 T C -1.885 172.847 174.700 0.053 0.000 1.265 4 T CA -0.940 61.188 62.100 0.046 0.000 1.036 4 T CB 2.100 70.999 68.868 0.051 0.000 1.209 4 T HN -0.454 7.792 8.240 0.042 0.019 0.484 5 K N 1.384 121.819 120.400 0.058 0.000 2.288 5 K HA 0.575 4.930 4.320 0.057 0.000 0.234 5 K C -2.402 174.245 176.600 0.077 0.000 1.037 5 K CA -3.525 52.803 56.287 0.068 0.000 0.914 5 K CB -0.076 32.471 32.500 0.078 0.000 1.197 5 K HN -0.115 8.169 8.250 0.057 0.000 0.471 6 P HA 0.217 4.801 4.420 0.078 -0.118 0.297 6 P C -0.419 176.803 177.300 -0.130 0.000 1.342 6 P CA -0.884 62.191 63.100 -0.042 0.000 0.801 6 P CB 0.835 32.421 31.700 -0.189 0.000 0.920 7 R N 3.482 123.997 120.500 0.024 0.000 2.980 7 R HA -0.211 4.178 4.340 0.082 0.000 0.285 7 R C -1.077 175.199 176.300 -0.040 0.000 1.072 7 R CA 0.604 56.741 56.100 0.062 0.000 1.203 7 R CB 0.018 30.397 30.300 0.131 0.000 1.163 7 R HN 0.097 8.425 8.270 0.098 0.000 0.545 8 S N -1.299 114.447 115.700 0.078 0.000 2.623 8 S HA 0.043 4.475 4.470 -0.064 0.000 0.287 8 S C -1.154 173.560 174.600 0.191 0.000 1.123 8 S CA 0.457 58.702 58.200 0.074 0.000 1.016 8 S CB 1.533 64.824 63.200 0.153 0.000 1.233 8 S HN -0.179 8.200 8.310 0.115 0.000 0.512 9 M N -1.981 117.746 119.600 0.211 0.000 3.490 9 M HA 0.120 4.724 4.480 0.206 0.000 0.306 9 M C -2.442 173.978 176.300 0.200 0.000 1.248 9 M CA 0.498 55.952 55.300 0.257 0.000 0.875 9 M CB 4.130 37.007 32.600 0.462 0.000 1.761 9 M HN 0.304 8.699 8.290 0.175 0.000 0.529 10 T N 1.830 116.487 114.554 0.172 0.000 3.705 10 T HA 0.239 4.682 4.350 0.154 0.000 0.342 10 T C -1.783 172.998 174.700 0.135 0.000 1.043 10 T CA -0.041 62.145 62.100 0.144 0.000 1.071 10 T CB 1.096 70.033 68.868 0.115 0.000 1.124 10 T HN -0.058 8.280 8.240 0.163 0.000 0.467 11 V N 2.173 122.173 119.914 0.143 0.000 3.156 11 V HA 0.594 4.799 4.120 0.141 0.000 0.311 11 V C -1.231 174.987 176.094 0.207 0.000 1.208 11 V CA -3.420 58.971 62.300 0.151 0.000 1.063 11 V CB 2.725 34.618 31.823 0.117 0.000 1.098 11 V HN 0.380 8.658 8.190 0.146 0.000 0.452 12 Y N 0.747 121.067 120.300 0.034 0.000 2.420 12 Y HA -0.048 4.584 4.550 0.032 -0.062 0.292 12 Y C -1.027 174.893 175.900 0.034 0.000 1.119 12 Y CA 1.896 60.014 58.100 0.030 0.000 1.229 12 Y CB 1.143 39.615 38.460 0.020 0.000 1.026 12 Y HN 0.441 8.891 8.280 0.284 0.000 0.554 13 E N -5.717 114.563 120.200 0.134 0.000 3.501 13 E HA 0.010 4.373 4.350 0.022 0.000 0.101 13 E C -1.062 175.576 176.600 0.064 0.000 1.422 13 E CA -1.281 55.156 56.400 0.061 0.000 0.839 13 E CB 0.542 30.283 29.700 0.067 0.000 1.919 13 E HN -0.943 7.497 8.360 0.171 0.022 0.591 14 G N 0.080 108.906 108.800 0.043 0.000 3.939 14 G HA2 0.105 4.082 3.960 0.028 0.000 0.268 14 G HA3 0.105 4.094 3.960 0.011 -0.022 0.268 14 G C -0.403 174.501 174.900 0.006 0.000 1.172 14 G CA -0.738 44.376 45.100 0.022 0.000 1.614 14 G HN 0.248 8.562 8.290 0.040 0.000 0.639 15 E N 1.587 121.798 120.200 0.018 0.000 1.995 15 E HA -0.226 4.128 4.350 0.006 0.000 0.207 15 E C -0.308 176.267 176.600 -0.042 0.000 1.016 15 E CA 2.593 58.992 56.400 -0.001 0.000 0.865 15 E CB 0.426 30.134 29.700 0.013 0.000 0.797 15 E HN -0.498 7.823 8.360 0.041 0.064 0.491 16 S N -5.157 110.498 115.700 -0.076 0.000 3.202 16 S HA 0.057 4.443 4.470 -0.141 0.000 0.132 16 S C -1.371 173.096 174.600 -0.221 0.000 0.854 16 S CA -0.232 57.887 58.200 -0.134 0.000 0.832 16 S CB -0.289 62.849 63.200 -0.103 0.000 1.430 16 S HN -0.407 7.864 8.310 -0.066 0.000 0.643 17 A N 2.443 125.094 122.820 -0.281 0.000 2.354 17 A HA 0.176 4.250 4.320 -0.409 0.000 0.281 17 A C -1.323 175.645 177.584 -1.027 0.000 1.174 17 A CA -0.224 51.502 52.037 -0.518 0.000 0.828 17 A CB 0.961 19.794 19.000 -0.279 0.000 1.099 17 A HN -0.349 7.677 8.150 -0.207 0.000 0.516 18 R N 2.860 122.742 120.500 -1.031 0.000 2.604 18 R HA 0.276 4.073 4.340 -0.905 0.000 0.287 18 R C -1.439 174.123 176.300 -1.229 0.000 0.970 18 R CA -0.682 54.835 56.100 -0.972 0.000 0.946 18 R CB 3.079 33.103 30.300 -0.460 0.000 1.127 18 R HN 0.309 8.138 8.270 -0.736 0.000 0.473 19 F N 0.758 120.562 119.950 -0.243 0.000 2.706 19 F HA 0.332 4.767 4.527 -0.152 0.000 0.328 19 F C -1.719 174.026 175.800 -0.093 0.000 1.123 19 F CA -1.723 56.159 58.000 -0.198 0.000 0.978 19 F CB 3.380 42.176 39.000 -0.340 0.000 1.404 19 F HN -0.057 7.951 8.300 -0.487 0.000 0.497 20 S N 0.281 116.113 115.700 0.220 0.000 2.602 20 S HA 0.176 4.955 4.470 0.262 -0.151 0.301 20 S C -1.799 172.934 174.600 0.222 0.000 1.091 20 S CA 0.190 58.517 58.200 0.211 0.000 0.895 20 S CB 1.036 64.305 63.200 0.115 0.000 1.090 20 S HN 0.084 8.537 8.310 0.240 0.000 0.449 21 C N 4.160 123.624 119.300 0.272 0.000 2.340 21 C HA 0.435 5.056 4.460 0.125 -0.086 0.323 21 C C -1.463 173.603 174.990 0.126 0.000 1.260 21 C CA -2.678 56.437 59.018 0.162 0.000 1.464 21 C CB 3.303 31.112 27.740 0.115 0.000 2.156 21 C HN 0.437 8.886 8.230 0.365 0.000 0.476 22 D N 6.078 126.535 120.400 0.094 0.000 2.347 22 D HA 0.180 4.887 4.640 0.113 0.000 0.235 22 D C -0.652 175.695 176.300 0.078 0.000 1.149 22 D CA -0.493 53.563 54.000 0.093 0.000 0.850 22 D CB 0.611 41.458 40.800 0.078 0.000 1.061 22 D HN 0.068 8.401 8.370 0.083 0.087 0.487 23 T N 0.777 115.385 114.554 0.090 0.000 2.807 23 T HA 0.536 5.084 4.350 0.053 -0.166 0.279 23 T C -1.575 173.209 174.700 0.140 0.000 0.993 23 T CA -2.155 59.989 62.100 0.073 0.000 0.970 23 T CB 2.467 71.349 68.868 0.024 0.000 0.950 23 T HN -0.047 8.172 8.240 0.108 0.085 0.441 24 D N 4.651 125.128 120.400 0.127 0.000 2.326 24 D HA 0.363 5.231 4.640 0.379 0.000 0.248 24 D C -1.526 174.876 176.300 0.170 0.000 1.001 24 D CA -0.303 53.816 54.000 0.199 0.000 0.961 24 D CB 3.466 44.317 40.800 0.084 0.000 1.183 24 D HN -0.006 8.412 8.370 0.080 0.000 0.502 25 G N -2.763 106.175 108.800 0.230 0.000 2.338 25 G HA2 -0.045 3.999 3.960 0.089 0.000 0.295 25 G HA3 -0.045 4.056 3.960 0.100 -0.080 0.295 25 G C -3.056 171.949 174.900 0.175 0.000 1.461 25 G CA 0.189 45.372 45.100 0.139 0.000 0.817 25 G HN -0.219 8.277 8.290 0.343 0.000 0.556 26 E N -1.686 118.576 120.200 0.103 0.000 2.248 26 E HA 0.548 4.990 4.350 0.153 0.000 0.267 26 E C -2.042 174.592 176.600 0.058 0.000 0.877 26 E CA -3.996 52.463 56.400 0.099 0.000 0.759 26 E CB 2.621 32.361 29.700 0.065 0.000 1.182 26 E HN -0.287 8.114 8.360 0.068 0.000 0.418 27 P HA -0.080 4.402 4.420 0.103 0.000 0.222 27 P C -1.706 175.670 177.300 0.127 0.000 1.153 27 P CA 0.885 64.037 63.100 0.087 0.000 0.798 27 P CB 0.912 32.644 31.700 0.053 0.000 0.796 28 V N -4.288 115.643 119.914 0.028 0.000 2.932 28 V HA 0.364 4.374 4.120 -0.183 0.000 0.307 28 V C -2.648 173.384 176.094 -0.104 0.000 1.147 28 V CA -3.837 58.381 62.300 -0.137 0.000 0.951 28 V CB 3.405 35.087 31.823 -0.235 0.000 1.031 28 V HN -0.616 7.553 8.190 0.013 0.029 0.426 29 P HA 0.155 4.562 4.420 -0.022 0.000 0.297 29 P C -1.412 175.836 177.300 -0.087 0.000 1.303 29 P CA -0.874 62.192 63.100 -0.057 0.000 0.753 29 P CB 1.017 32.715 31.700 -0.003 0.000 1.281 30 T N -1.524 112.991 114.554 -0.065 0.000 2.923 30 T HA 0.282 4.594 4.350 -0.064 0.000 0.311 30 T C -1.763 172.888 174.700 -0.082 0.000 1.183 30 T CA -1.682 60.379 62.100 -0.065 0.000 1.020 30 T CB 3.087 71.922 68.868 -0.055 0.000 1.165 30 T HN 0.043 8.250 8.240 -0.054 0.000 0.482 31 V N 3.224 123.091 119.914 -0.078 0.000 2.588 31 V HA 0.279 4.250 4.120 -0.249 0.000 0.304 31 V C -2.085 173.901 176.094 -0.180 0.000 1.042 31 V CA -1.699 60.492 62.300 -0.182 0.000 0.877 31 V CB 2.706 34.457 31.823 -0.120 0.000 0.996 31 V HN 0.165 8.333 8.190 -0.037 0.000 0.425 32 T N 8.434 122.809 114.554 -0.298 0.000 2.963 32 T HA 0.330 4.665 4.350 -0.025 0.000 0.328 32 T C -1.031 173.519 174.700 -0.250 0.000 1.048 32 T CA -0.576 61.426 62.100 -0.164 0.000 1.033 32 T CB 0.765 69.571 68.868 -0.102 0.000 1.010 32 T HN 0.122 8.135 8.240 -0.379 0.000 0.469 33 W N 7.018 128.241 121.300 -0.127 0.000 2.266 33 W HA -0.018 4.729 4.660 -0.086 -0.139 0.317 33 W C -0.641 175.760 176.519 -0.197 0.000 1.310 33 W CA 0.106 57.343 57.345 -0.181 0.000 1.207 33 W CB 0.012 29.240 29.460 -0.387 0.000 1.199 33 W HN 0.495 8.850 8.180 0.293 0.000 0.544 34 L N -4.434 116.810 121.223 0.034 0.000 2.789 34 L HA 0.367 4.710 4.340 0.005 0.000 0.258 34 L C -2.296 174.594 176.870 0.035 0.000 0.966 34 L CA -0.060 54.788 54.840 0.014 0.000 0.916 34 L CB 3.305 45.354 42.059 -0.016 0.000 1.475 34 L HN -0.099 8.042 8.230 0.040 0.113 0.418 35 R N -0.290 120.253 120.500 0.072 0.000 2.760 35 R HA 0.049 4.369 4.340 -0.033 0.000 0.065 35 R C -1.147 175.146 176.300 -0.012 0.000 0.816 35 R CA 1.268 57.374 56.100 0.009 0.000 2.689 35 R CB 1.597 31.902 30.300 0.009 0.000 1.401 35 R HN 0.265 8.594 8.270 0.098 0.000 0.503 36 K N -2.376 118.051 120.400 0.046 0.000 3.223 36 K HA 0.115 4.442 4.320 0.012 0.000 0.136 36 K C -1.460 175.208 176.600 0.114 0.000 0.971 36 K CA 0.104 56.401 56.287 0.016 0.000 1.041 36 K CB 1.126 33.572 32.500 -0.090 0.000 0.652 36 K HN -0.247 8.106 8.250 0.172 0.000 0.370 37 G N -0.914 108.014 108.800 0.213 0.000 4.552 37 G HA2 0.150 4.270 3.960 0.267 0.000 0.281 37 G HA3 0.150 4.391 3.960 0.469 0.000 0.281 37 G C -1.662 173.336 174.900 0.164 0.000 1.037 37 G CA 0.258 45.533 45.100 0.290 0.000 0.806 37 G HN -0.463 7.933 8.290 0.177 0.000 0.495 38 Q N 0.196 120.054 119.800 0.096 0.000 2.398 38 Q HA -0.280 4.085 4.340 0.042 0.000 0.355 38 Q C -1.373 174.638 176.000 0.019 0.000 1.334 38 Q CA 0.181 56.020 55.803 0.060 0.000 0.993 38 Q CB -0.519 28.272 28.738 0.088 0.000 1.112 38 Q HN -0.229 8.093 8.270 0.087 0.000 0.305 39 V N -5.129 114.778 119.914 -0.013 0.000 5.008 39 V HA -0.510 3.709 4.120 -0.043 -0.125 0.396 39 V C -0.426 175.575 176.094 -0.155 0.000 0.688 39 V CA 0.893 63.163 62.300 -0.050 0.000 1.527 39 V CB -1.839 29.975 31.823 -0.016 0.000 1.817 39 V HN -0.008 8.182 8.190 0.001 0.000 0.473 40 L N 4.737 125.788 121.223 -0.287 0.000 2.151 40 L HA -0.401 3.207 4.340 -1.219 0.000 0.215 40 L C 1.085 177.681 176.870 -0.456 0.000 1.084 40 L CA 2.386 56.813 54.840 -0.688 0.000 0.764 40 L CB -0.288 41.353 42.059 -0.697 0.000 0.891 40 L HN 0.161 8.279 8.230 -0.187 0.000 0.435 41 S N -1.971 113.611 115.700 -0.197 0.000 3.555 41 S HA -0.283 4.137 4.470 -0.084 0.000 0.420 41 S C -0.220 174.368 174.600 -0.021 0.000 0.955 41 S CA 0.095 58.248 58.200 -0.079 0.000 1.808 41 S CB -0.144 63.050 63.200 -0.011 0.000 1.057 41 S HN -0.179 8.015 8.310 -0.129 0.039 0.617 42 T N -1.996 112.559 114.554 0.001 0.000 3.293 42 T HA -0.387 4.231 4.350 0.155 -0.175 0.405 42 T C 0.527 175.313 174.700 0.143 0.000 0.771 42 T CA 1.133 63.293 62.100 0.100 0.000 2.106 42 T CB -1.177 67.719 68.868 0.046 0.000 1.671 42 T HN 0.249 8.449 8.240 -0.067 0.000 0.595 43 S N 1.304 117.162 115.700 0.263 0.000 2.359 43 S HA -0.377 4.168 4.470 0.125 0.000 0.223 43 S C 0.219 174.880 174.600 0.103 0.000 1.039 43 S CA 2.884 61.206 58.200 0.203 0.000 1.042 43 S CB 0.165 63.605 63.200 0.400 0.000 0.915 43 S HN -0.432 8.094 8.310 0.379 0.011 0.439 44 A N -4.284 118.560 122.820 0.040 0.000 2.166 44 A HA -0.060 4.257 4.320 -0.004 0.000 0.178 44 A C -1.761 175.750 177.584 -0.121 0.000 2.314 44 A CA 1.137 53.153 52.037 -0.036 0.000 1.535 44 A CB -0.008 18.974 19.000 -0.031 0.000 1.347 44 A HN 0.061 8.250 8.150 0.065 0.000 0.351 45 R N -2.459 117.840 120.500 -0.335 0.000 2.254 45 R HA 0.075 4.470 4.340 -0.166 -0.155 0.193 45 R C -1.068 175.069 176.300 -0.272 0.000 0.929 45 R CA 0.266 56.166 56.100 -0.334 0.000 1.038 45 R CB 1.339 31.391 30.300 -0.414 0.000 1.009 45 R HN 0.003 7.951 8.270 -0.536 0.000 0.512 46 H N -5.790 113.318 119.070 0.064 0.000 2.737 46 H HA 0.309 4.942 4.556 0.128 0.000 0.358 46 H C -1.672 173.712 175.328 0.094 0.000 1.187 46 H CA -2.486 53.634 56.048 0.120 0.000 1.221 46 H CB 2.795 32.639 29.762 0.136 0.000 1.799 46 H HN -0.790 7.137 8.280 -0.589 0.000 0.568 47 Q N 0.419 120.407 119.800 0.313 0.000 2.444 47 Q HA 0.342 4.746 4.340 0.107 0.000 0.251 47 Q C -2.447 173.639 176.000 0.143 0.000 0.939 47 Q CA -1.078 54.813 55.803 0.147 0.000 0.740 47 Q CB 1.392 30.169 28.738 0.065 0.000 1.308 47 Q HN -0.081 8.460 8.270 0.452 0.000 0.461 48 V N 5.969 125.883 119.914 0.001 0.000 3.406 48 V HA 0.400 4.488 4.120 -0.054 0.000 0.305 48 V C -0.519 175.516 176.094 -0.098 0.000 1.136 48 V CA -2.928 59.273 62.300 -0.166 0.000 1.011 48 V CB 2.857 34.328 31.823 -0.587 0.000 1.221 48 V HN 0.203 8.453 8.190 -0.029 -0.077 0.454 49 T N -0.271 114.223 114.554 -0.099 0.000 2.686 49 T HA 0.213 4.570 4.350 0.013 0.000 0.308 49 T C -2.491 172.259 174.700 0.083 0.000 1.667 49 T CA -0.479 61.624 62.100 0.004 0.000 0.987 49 T CB 1.166 70.031 68.868 -0.005 0.000 1.652 49 T HN 0.402 8.521 8.240 -0.202 0.000 0.496 50 T N 2.832 117.435 114.554 0.082 0.000 2.840 50 T HA 0.326 4.766 4.350 0.150 0.000 0.317 50 T C -1.235 173.499 174.700 0.056 0.000 1.401 50 T CA 0.091 62.256 62.100 0.107 0.000 1.028 50 T CB 3.093 72.033 68.868 0.120 0.000 1.317 50 T HN 0.136 8.406 8.240 0.052 0.000 0.495 51 T N 2.583 117.166 114.554 0.048 0.000 3.518 51 T HA 0.166 4.529 4.350 0.021 0.000 0.211 51 T C 0.186 174.868 174.700 -0.029 0.000 0.940 51 T CA 0.320 62.435 62.100 0.025 0.000 1.307 51 T CB 0.993 69.894 68.868 0.054 0.000 1.392 51 T HN 0.149 8.428 8.240 0.065 0.000 0.382 52 K N -1.597 118.771 120.400 -0.054 0.000 2.755 52 K HA 0.146 4.265 4.320 -0.335 0.000 0.214 52 K C -0.861 175.419 176.600 -0.533 0.000 1.572 52 K CA 0.599 56.698 56.287 -0.313 0.000 1.020 52 K CB 1.680 34.083 32.500 -0.162 0.000 1.905 52 K HN 0.034 8.298 8.250 0.022 0.000 0.467 53 Y N -1.677 118.641 120.300 0.031 0.000 2.720 53 Y HA 0.111 4.711 4.550 0.022 -0.038 0.268 53 Y C -1.512 174.411 175.900 0.037 0.000 1.142 53 Y CA -0.709 57.407 58.100 0.027 0.000 1.193 53 Y CB 0.653 39.125 38.460 0.020 0.000 1.176 53 Y HN -0.255 8.192 8.280 0.278 0.000 0.542 54 K N -2.509 117.975 120.400 0.141 0.000 2.606 54 K HA 0.351 4.985 4.320 0.133 -0.234 0.259 54 K C -1.400 175.288 176.600 0.147 0.000 1.001 54 K CA -0.660 55.710 56.287 0.138 0.000 0.881 54 K CB 2.306 34.889 32.500 0.139 0.000 1.288 54 K HN -0.581 7.641 8.250 0.084 0.078 0.452 55 S N 3.330 119.153 115.700 0.206 0.000 2.738 55 S HA 0.290 4.903 4.470 0.238 0.000 0.284 55 S C -1.505 173.320 174.600 0.375 0.000 1.146 55 S CA -1.053 57.343 58.200 0.326 0.000 0.997 55 S CB 1.858 65.353 63.200 0.493 0.000 1.081 55 S HN 0.383 8.808 8.310 0.191 0.000 0.553 56 T N -1.770 112.970 114.554 0.310 0.000 2.932 56 T HA 0.248 4.796 4.350 0.189 -0.085 0.318 56 T C -2.575 172.009 174.700 -0.192 0.000 1.265 56 T CA -0.831 61.333 62.100 0.107 0.000 1.036 56 T CB 2.318 71.216 68.868 0.051 0.000 1.209 56 T HN 0.221 8.635 8.240 0.289 0.000 0.484 57 F N 3.400 123.035 119.950 -0.525 0.000 2.557 57 F HA 0.453 4.569 4.527 -0.684 0.000 0.316 57 F C -2.797 172.858 175.800 -0.241 0.000 1.141 57 F CA -2.475 55.124 58.000 -0.668 0.000 0.922 57 F CB 3.779 41.982 39.000 -1.329 0.000 1.194 57 F HN -0.430 7.710 8.300 -0.078 0.114 0.443 58 E N 5.968 125.951 120.200 -0.361 0.000 2.266 58 E HA 0.797 4.857 4.350 -0.789 -0.184 0.268 58 E C -1.942 174.370 176.600 -0.479 0.000 0.879 58 E CA -2.120 53.951 56.400 -0.548 0.000 0.762 58 E CB 3.642 33.154 29.700 -0.313 0.000 1.199 58 E HN 0.266 8.635 8.360 0.016 0.000 0.422 59 I N 2.169 122.469 120.570 -0.451 0.000 2.433 59 I HA 0.238 4.366 4.170 -0.071 0.000 0.292 59 I C -1.402 174.652 176.117 -0.106 0.000 1.001 59 I CA -0.449 60.740 61.300 -0.186 0.000 1.119 59 I CB 2.294 40.220 38.000 -0.122 0.000 1.289 59 I HN 0.030 7.929 8.210 -0.518 0.000 0.438 60 S N 5.310 120.983 115.700 -0.045 0.000 2.933 60 S HA 0.069 4.567 4.470 -0.030 -0.046 0.236 60 S C -0.562 174.029 174.600 -0.015 0.000 0.836 60 S CA 0.892 59.070 58.200 -0.036 0.000 1.298 60 S CB 0.705 63.870 63.200 -0.058 0.000 1.243 60 S HN 0.772 9.074 8.310 -0.014 0.000 0.607 61 S N 0.630 116.325 115.700 -0.007 0.000 2.787 61 S HA 0.105 4.566 4.470 -0.015 0.000 0.255 61 S C -0.132 174.452 174.600 -0.027 0.000 1.051 61 S CA -0.553 57.636 58.200 -0.018 0.000 1.124 61 S CB 0.371 63.556 63.200 -0.025 0.000 1.104 61 S HN -0.596 7.716 8.310 0.004 0.000 0.623 62 V N 1.299 121.210 119.914 -0.006 0.000 2.872 62 V HA -0.300 3.799 4.120 -0.035 0.000 0.302 62 V C -0.996 175.092 176.094 -0.010 0.000 1.166 62 V CA 1.068 63.368 62.300 0.000 0.000 1.298 62 V CB 0.755 32.616 31.823 0.064 0.000 0.894 62 V HN -0.578 7.621 8.190 0.015 0.000 0.509 63 Q N 7.806 127.596 119.800 -0.018 0.000 2.619 63 Q HA 0.042 4.373 4.340 -0.015 0.000 0.195 63 Q C -0.659 175.333 176.000 -0.013 0.000 0.910 63 Q CA 1.450 57.243 55.803 -0.017 0.000 0.862 63 Q CB 1.309 30.032 28.738 -0.025 0.000 1.123 63 Q HN 0.342 8.599 8.270 -0.022 0.000 0.636 64 A N -4.041 118.774 122.820 -0.007 0.000 2.556 64 A HA 0.258 4.564 4.320 -0.023 0.000 0.208 64 A C -1.154 176.430 177.584 0.001 0.000 1.156 64 A CA 0.452 52.482 52.037 -0.012 0.000 1.290 64 A CB -0.216 18.773 19.000 -0.019 0.000 1.169 64 A HN 0.183 8.331 8.150 -0.004 0.000 0.468 65 S N -1.450 114.264 115.700 0.023 0.000 3.051 65 S HA 0.116 4.599 4.470 0.022 0.000 0.250 65 S C -0.291 174.365 174.600 0.092 0.000 0.906 65 S CA 0.019 58.243 58.200 0.039 0.000 1.234 65 S CB 0.536 63.756 63.200 0.033 0.000 1.175 65 S HN -0.284 8.043 8.310 0.029 0.000 0.635 66 D N 1.340 121.820 120.400 0.133 0.000 2.348 66 D HA 0.094 4.985 4.640 0.417 0.000 0.211 66 D C -0.016 176.388 176.300 0.173 0.000 0.998 66 D CA -0.071 54.116 54.000 0.311 0.000 0.873 66 D CB 0.331 41.350 40.800 0.366 0.000 0.925 66 D HN -0.259 8.169 8.370 0.097 0.000 0.524 67 E N -3.281 116.945 120.200 0.044 0.000 5.952 67 E HA -0.240 4.083 4.350 -0.045 0.000 0.178 67 E C -0.352 176.186 176.600 -0.102 0.000 1.486 67 E CA 0.832 57.189 56.400 -0.071 0.000 2.534 67 E CB 0.578 30.180 29.700 -0.164 0.000 1.952 67 E HN -0.504 7.847 8.360 0.054 0.042 0.448 68 G N -2.606 106.091 108.800 -0.172 0.000 2.651 68 G HA2 -0.004 4.205 3.960 0.031 0.000 0.226 68 G HA3 -0.004 3.925 3.960 -0.052 0.000 0.226 68 G C -0.541 174.179 174.900 -0.300 0.000 1.542 68 G CA -0.073 44.961 45.100 -0.110 0.000 0.868 68 G HN 0.154 8.341 8.290 -0.172 0.000 0.588 69 N N 2.442 120.983 118.700 -0.265 0.000 1.923 69 N HA -0.293 4.321 4.740 -0.211 0.000 0.305 69 N C -1.295 173.912 175.510 -0.505 0.000 1.339 69 N CA 1.369 54.240 53.050 -0.299 0.000 0.825 69 N CB -1.160 37.186 38.487 -0.234 0.000 1.095 69 N HN 0.039 8.309 8.380 -0.182 0.000 0.498 70 Y N 4.754 124.849 120.300 -0.342 0.000 2.553 70 Y HA 0.207 4.609 4.550 -0.246 0.000 0.347 70 Y C -1.849 173.420 175.900 -1.052 0.000 1.019 70 Y CA -1.075 56.757 58.100 -0.447 0.000 1.032 70 Y CB 4.888 43.278 38.460 -0.117 0.000 1.284 70 Y HN 0.097 8.162 8.280 -0.360 0.000 0.466 71 S N -0.765 114.684 115.700 -0.418 0.000 2.903 71 S HA 0.251 4.195 4.470 -0.877 0.000 0.314 71 S C -2.345 172.276 174.600 0.035 0.000 1.177 71 S CA -1.073 56.882 58.200 -0.409 0.000 0.859 71 S CB 3.065 66.129 63.200 -0.227 0.000 1.265 71 S HN 0.056 8.344 8.310 -0.036 0.000 0.584 72 V N 1.963 121.846 119.914 -0.051 0.000 2.624 72 V HA 0.313 4.362 4.120 -0.374 -0.153 0.294 72 V C -2.308 173.600 176.094 -0.309 0.000 1.077 72 V CA -0.995 61.086 62.300 -0.365 0.000 0.905 72 V CB 3.190 34.463 31.823 -0.917 0.000 1.025 72 V HN 0.115 8.274 8.190 -0.051 0.000 0.440 73 V N 8.454 128.217 119.914 -0.252 0.000 2.223 73 V HA 0.263 4.375 4.120 -0.145 -0.079 0.249 73 V C -1.906 174.070 176.094 -0.197 0.000 1.233 73 V CA -2.180 60.014 62.300 -0.176 0.000 1.131 73 V CB -1.880 29.871 31.823 -0.120 0.000 1.298 73 V HN 0.317 8.362 8.190 -0.241 0.000 0.498 74 V N 7.691 127.478 119.914 -0.211 0.000 2.455 74 V HA 0.163 4.303 4.120 -0.194 -0.137 0.273 74 V C -0.682 175.350 176.094 -0.103 0.000 1.045 74 V CA -0.296 61.897 62.300 -0.177 0.000 0.976 74 V CB -0.197 31.515 31.823 -0.185 0.000 0.993 74 V HN -0.457 7.607 8.190 -0.211 0.000 0.475 75 E N 5.717 125.868 120.200 -0.083 0.000 2.390 75 E HA 0.270 4.593 4.350 -0.045 0.000 0.242 75 E C -2.451 174.125 176.600 -0.040 0.000 0.907 75 E CA -1.717 54.651 56.400 -0.053 0.000 0.884 75 E CB 2.890 32.559 29.700 -0.051 0.000 1.788 75 E HN 0.052 8.357 8.360 -0.091 0.000 0.427 76 N N -1.625 117.058 118.700 -0.029 0.000 3.387 76 N HA 0.162 4.885 4.740 -0.029 0.000 0.294 76 N C -0.965 174.536 175.510 -0.015 0.000 1.519 76 N CA -0.397 52.640 53.050 -0.022 0.000 0.875 76 N CB 2.120 40.600 38.487 -0.011 0.000 1.657 76 N HN -0.101 8.263 8.380 -0.026 0.000 0.527 77 S N -2.079 113.615 115.700 -0.010 0.000 2.421 77 S HA -0.270 4.195 4.470 -0.009 0.000 0.239 77 S C 0.967 175.564 174.600 -0.006 0.000 1.054 77 S CA 2.528 60.724 58.200 -0.006 0.000 1.035 77 S CB 0.202 63.402 63.200 -0.000 0.000 0.840 77 S HN 0.391 8.695 8.310 -0.010 0.000 0.475 78 E N -3.829 116.369 120.200 -0.005 0.000 2.629 78 E HA 0.147 4.492 4.350 -0.007 0.000 0.203 78 E C -0.207 176.389 176.600 -0.007 0.000 0.939 78 E CA -0.279 56.118 56.400 -0.005 0.000 1.439 78 E CB 1.401 31.100 29.700 -0.001 0.000 1.490 78 E HN -0.431 8.192 8.360 -0.004 -0.266 0.804 79 G N 0.802 109.598 108.800 -0.007 0.000 2.528 79 G HA2 -0.006 3.949 3.960 -0.008 0.000 0.289 79 G HA3 -0.006 4.078 3.960 -0.007 -0.128 0.289 79 G C -1.916 172.973 174.900 -0.019 0.000 1.192 79 G CA -0.703 44.391 45.100 -0.010 0.000 0.921 79 G HN -0.318 8.230 8.290 -0.006 -0.262 0.512 80 K N -0.605 119.782 120.400 -0.022 0.000 3.098 80 K HA 0.168 4.465 4.320 -0.037 0.000 0.204 80 K C -1.657 174.922 176.600 -0.034 0.000 1.210 80 K CA -0.426 55.843 56.287 -0.031 0.000 0.899 80 K CB 0.372 32.856 32.500 -0.026 0.000 1.176 80 K HN 0.394 8.633 8.250 -0.018 0.000 0.585 81 Q N 2.538 122.313 119.800 -0.041 0.000 2.385 81 Q HA 0.306 4.625 4.340 -0.035 0.000 0.262 81 Q C -2.268 173.693 176.000 -0.064 0.000 1.050 81 Q CA -1.152 54.626 55.803 -0.042 0.000 0.903 81 Q CB 3.532 32.251 28.738 -0.032 0.000 1.325 81 Q HN -0.011 8.232 8.270 -0.044 0.000 0.485 82 E N -3.383 116.781 120.200 -0.060 0.000 2.425 82 E HA 0.740 5.245 4.350 -0.124 -0.230 0.272 82 E C -2.005 174.564 176.600 -0.051 0.000 1.061 82 E CA -1.412 54.939 56.400 -0.083 0.000 0.877 82 E CB 3.159 32.813 29.700 -0.077 0.000 1.590 82 E HN 0.032 8.367 8.360 -0.043 0.000 0.462 83 A N -3.427 119.370 122.820 -0.038 0.000 2.583 83 A HA 0.283 4.627 4.320 0.040 0.000 0.289 83 A C -2.254 175.386 177.584 0.093 0.000 1.151 83 A CA -0.700 51.367 52.037 0.049 0.000 0.695 83 A CB 2.952 21.996 19.000 0.074 0.000 1.290 83 A HN 0.161 8.174 8.150 -0.071 0.095 0.419 84 E N -2.485 117.816 120.200 0.168 0.000 2.413 84 E HA 0.558 4.781 4.350 -0.210 0.000 0.277 84 E C -1.688 175.040 176.600 0.214 0.000 0.958 84 E CA -0.910 55.502 56.400 0.021 0.000 0.779 84 E CB 4.755 34.429 29.700 -0.043 0.000 1.278 84 E HN 0.012 8.488 8.360 0.194 0.000 0.456 85 F N -4.841 115.128 119.950 0.030 0.000 2.662 85 F HA 0.299 4.820 4.527 -0.009 0.000 0.319 85 F C -1.590 174.217 175.800 0.012 0.000 1.079 85 F CA -0.936 57.059 58.000 -0.008 0.000 1.062 85 F CB 1.636 40.589 39.000 -0.079 0.000 1.299 85 F HN 0.427 8.295 8.300 -0.721 0.000 0.487 86 T N 0.504 115.102 114.554 0.074 0.000 2.743 86 T HA 0.074 4.470 4.350 -0.053 -0.079 0.293 86 T C -1.470 173.324 174.700 0.157 0.000 0.945 86 T CA -0.952 61.170 62.100 0.037 0.000 1.030 86 T CB 0.809 69.679 68.868 0.003 0.000 0.912 86 T HN 0.175 8.477 8.240 0.104 0.000 0.483 87 L N 8.826 130.193 121.223 0.240 0.000 2.435 87 L HA 0.431 5.110 4.340 0.269 -0.178 0.253 87 L C 0.552 177.580 176.870 0.263 0.000 1.087 87 L CA -1.517 53.513 54.840 0.317 0.000 0.950 87 L CB -0.263 42.091 42.059 0.491 0.000 1.304 87 L HN 0.165 8.437 8.230 0.226 0.094 0.453 88 T N 5.008 119.659 114.554 0.161 0.000 2.813 88 T HA 0.040 4.660 4.350 0.080 -0.222 0.297 88 T C 0.004 174.776 174.700 0.120 0.000 1.036 88 T CA -0.478 61.686 62.100 0.106 0.000 1.044 88 T CB 0.841 69.749 68.868 0.066 0.000 0.993 88 T HN -0.037 8.291 8.240 0.147 0.000 0.535 89 I N -3.889 116.723 120.570 0.070 0.000 2.860 89 I HA 0.273 4.573 4.170 0.076 -0.084 0.331 89 I C -1.026 175.041 176.117 -0.083 0.000 1.447 89 I CA -1.889 59.436 61.300 0.041 0.000 0.847 89 I CB 0.192 38.231 38.000 0.065 0.000 1.938 89 I HN -0.021 8.214 8.210 0.041 0.000 0.564 90 Q N 4.213 123.954 119.800 -0.099 0.000 2.751 90 Q HA -0.283 3.933 4.340 -0.207 0.000 0.338 90 Q C -0.046 175.422 176.000 -0.887 0.000 1.085 90 Q CA 1.561 57.189 55.803 -0.292 0.000 1.123 90 Q CB -0.156 28.539 28.738 -0.072 0.000 0.975 90 Q HN -0.124 8.146 8.270 -0.000 0.000 0.399 91 K N 0.000 119.997 120.400 -0.672 0.000 2.780 91 K HA 0.000 4.095 4.320 -0.375 0.000 0.191 91 K CA 0.000 55.850 56.287 -0.729 0.000 0.838 91 K CB 0.000 31.823 32.500 -1.127 0.000 1.064 91 K HN 0.000 8.018 8.250 -0.387 0.000 0.543