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 2d9t_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKVW KPGDECFALY WEDNKFYRAE VEALHSSGMT AVVKFTDYGN DATA SEQUENCE YEEVLLSNIK PVQTEAWVRD PNSGPSSG 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 3.960 3.960 -0.000 0.000 0.000 1 G HA3 0.000 3.955 3.960 -0.008 0.000 0.000 1 G C 0.000 174.896 174.900 -0.007 0.000 0.000 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.000 2 S N 1.084 116.778 115.700 -0.009 0.000 2.619 2 S HA 0.231 4.696 4.470 -0.008 0.000 0.280 2 S C -1.275 173.318 174.600 -0.011 0.000 1.150 2 S CA -0.074 58.120 58.200 -0.009 0.000 0.978 2 S CB 2.154 65.348 63.200 -0.009 0.000 1.041 2 S HN -0.036 8.268 8.310 -0.010 0.000 0.485 3 S N 2.790 118.483 115.700 -0.011 0.000 2.525 3 S HA 0.143 4.605 4.470 -0.014 0.000 0.278 3 S C 0.160 174.753 174.600 -0.013 0.000 1.234 3 S CA 0.248 58.441 58.200 -0.012 0.000 1.058 3 S CB 0.236 63.430 63.200 -0.011 0.000 0.983 3 S HN 0.426 8.731 8.310 -0.009 0.000 0.495 4 G N 4.047 112.838 108.800 -0.016 0.000 2.798 4 G HA2 -0.173 3.777 3.960 -0.017 0.000 0.167 4 G HA3 -0.173 3.779 3.960 -0.013 0.000 0.167 4 G C -1.430 173.459 174.900 -0.018 0.000 1.082 4 G CA -0.441 44.650 45.100 -0.016 0.000 0.905 4 G HN 0.408 8.687 8.290 -0.018 0.000 0.514 5 S N 0.301 115.988 115.700 -0.022 0.000 2.614 5 S HA 0.191 4.648 4.470 -0.021 0.000 0.288 5 S C -0.335 174.247 174.600 -0.031 0.000 1.137 5 S CA -0.972 57.214 58.200 -0.024 0.000 0.992 5 S CB 1.125 64.311 63.200 -0.024 0.000 1.026 5 S HN -0.149 8.147 8.310 -0.024 0.000 0.486 6 S N 4.824 120.506 115.700 -0.030 0.000 2.576 6 S HA 0.150 4.596 4.470 -0.040 0.000 0.276 6 S C -0.025 174.548 174.600 -0.045 0.000 1.339 6 S CA 0.218 58.396 58.200 -0.036 0.000 1.039 6 S CB 0.632 63.814 63.200 -0.029 0.000 0.902 6 S HN 0.245 8.540 8.310 -0.025 0.000 0.516 7 G N 0.536 109.299 108.800 -0.061 0.000 2.369 7 G HA2 -0.169 3.747 3.960 -0.072 0.000 0.307 7 G HA3 -0.169 3.748 3.960 -0.072 0.000 0.307 7 G C -2.200 172.624 174.900 -0.126 0.000 1.327 7 G CA -0.700 44.352 45.100 -0.080 0.000 0.963 7 G HN -0.036 8.216 8.290 -0.063 0.000 0.590 8 K N 0.258 120.552 120.400 -0.177 0.000 2.571 8 K HA 0.197 4.359 4.320 -0.264 0.000 0.252 8 K C -2.182 174.180 176.600 -0.396 0.000 0.956 8 K CA -0.581 55.523 56.287 -0.304 0.000 0.822 8 K CB 1.518 33.787 32.500 -0.386 0.000 1.286 8 K HN -0.098 8.061 8.250 -0.151 0.000 0.439 9 V N 4.713 124.403 119.914 -0.374 0.000 2.628 9 V HA 0.404 4.352 4.120 -0.286 0.000 0.306 9 V C -1.252 174.640 176.094 -0.336 0.000 1.045 9 V CA -1.496 60.625 62.300 -0.298 0.000 0.905 9 V CB 1.396 33.150 31.823 -0.116 0.000 0.997 9 V HN 0.203 8.205 8.190 -0.312 0.000 0.436 10 W N 6.940 128.252 121.300 0.020 0.000 2.332 10 W HA 0.233 4.906 4.660 0.022 0.000 0.351 10 W C -1.525 175.004 176.519 0.017 0.000 1.195 10 W CA -0.755 56.603 57.345 0.021 0.000 1.334 10 W CB 1.539 31.015 29.460 0.027 0.000 1.206 10 W HN -0.168 8.034 8.180 0.037 0.000 0.637 11 K N -1.455 119.139 120.400 0.324 0.000 2.551 11 K HA 0.178 4.586 4.320 0.146 0.000 0.269 11 K C -2.418 174.262 176.600 0.133 0.000 0.949 11 K CA -2.664 53.726 56.287 0.172 0.000 0.849 11 K CB 2.493 35.063 32.500 0.116 0.000 1.411 11 K HN -0.232 8.277 8.250 0.432 0.000 0.432 12 P HA -0.102 4.559 4.420 0.039 -0.218 0.267 12 P C -0.130 177.199 177.300 0.050 0.000 1.328 12 P CA -0.141 62.989 63.100 0.050 0.000 0.990 12 P CB -0.764 30.954 31.700 0.030 0.000 1.168 13 G N 5.084 113.915 108.800 0.053 0.000 2.192 13 G HA2 -0.265 3.829 3.960 0.042 0.000 0.152 13 G HA3 -0.265 3.724 3.960 0.047 0.000 0.152 13 G C -1.871 173.069 174.900 0.067 0.000 1.057 13 G CA -0.138 44.992 45.100 0.051 0.000 0.748 13 G HN 0.258 8.622 8.290 0.051 -0.043 0.488 14 D N 0.687 121.138 120.400 0.084 0.000 2.757 14 D HA 0.287 4.989 4.640 0.103 0.000 0.249 14 D C -1.326 175.029 176.300 0.092 0.000 1.168 14 D CA -0.914 53.157 54.000 0.120 0.000 0.870 14 D CB 3.043 43.970 40.800 0.212 0.000 1.411 14 D HN -0.625 7.789 8.370 0.073 0.000 0.525 15 E N 3.732 123.982 120.200 0.084 0.000 2.324 15 E HA 0.126 4.625 4.350 -0.014 -0.157 0.271 15 E C -0.638 176.015 176.600 0.088 0.000 1.028 15 E CA 0.147 56.573 56.400 0.043 0.000 0.890 15 E CB -0.229 29.498 29.700 0.045 0.000 1.004 15 E HN 0.417 8.833 8.360 0.093 0.000 0.431 16 C N -0.531 118.757 119.300 -0.021 0.000 3.323 16 C HA 0.562 5.221 4.460 0.242 -0.054 0.324 16 C C -2.322 172.642 174.990 -0.043 0.000 1.428 16 C CA -3.223 55.809 59.018 0.024 0.000 1.368 16 C CB 3.664 31.218 27.740 -0.310 0.000 1.731 16 C HN 0.778 8.802 8.230 -0.111 0.139 0.455 17 F N -0.449 119.486 119.950 -0.026 0.000 2.385 17 F HA 0.429 5.227 4.527 0.123 -0.197 0.360 17 F C -0.554 175.316 175.800 0.117 0.000 1.122 17 F CA -0.912 57.133 58.000 0.076 0.000 1.090 17 F CB 2.205 41.247 39.000 0.071 0.000 1.150 17 F HN 0.188 8.698 8.300 0.349 0.000 0.472 18 A N 4.436 127.413 122.820 0.261 0.000 2.337 18 A HA 0.645 5.268 4.320 0.256 -0.150 0.329 18 A C -1.918 176.005 177.584 0.564 0.000 1.146 18 A CA -2.512 49.690 52.037 0.274 0.000 0.800 18 A CB 3.225 22.165 19.000 -0.100 0.000 1.220 18 A HN 0.715 8.981 8.150 0.193 0.000 0.472 19 L N 4.136 125.598 121.223 0.399 0.000 2.369 19 L HA 0.032 4.606 4.340 0.034 -0.214 0.279 19 L C -0.461 176.612 176.870 0.338 0.000 1.108 19 L CA -0.289 54.656 54.840 0.175 0.000 0.852 19 L CB 0.215 42.225 42.059 -0.081 0.000 1.169 19 L HN -0.051 8.380 8.230 0.335 0.000 0.452 20 Y N 7.799 128.154 120.300 0.091 0.000 2.757 20 Y HA -0.247 4.375 4.550 0.120 0.000 0.344 20 Y C 0.910 176.843 175.900 0.055 0.000 1.263 20 Y CA 0.382 58.483 58.100 0.002 0.000 1.493 20 Y CB 1.696 40.043 38.460 -0.188 0.000 1.342 20 Y HN -0.200 8.180 8.280 0.166 0.000 0.627 21 W N 2.548 123.589 121.300 -0.431 0.000 3.290 21 W HA 0.021 4.595 4.660 -0.144 0.000 0.287 21 W C -1.112 175.212 176.519 -0.325 0.000 1.288 21 W CA 0.465 57.627 57.345 -0.305 0.000 1.725 21 W CB -0.251 29.051 29.460 -0.264 0.000 1.103 21 W HN 0.327 7.944 8.180 -0.938 0.000 0.670 22 E N -2.625 116.889 120.200 -1.143 0.000 2.541 22 E HA -0.012 3.995 4.350 -0.572 0.000 0.219 22 E C -0.879 175.596 176.600 -0.208 0.000 0.922 22 E CA 0.944 56.850 56.400 -0.822 0.000 1.095 22 E CB 0.358 29.277 29.700 -1.301 0.000 1.112 22 E HN -0.494 6.895 8.360 -1.516 0.062 0.516 23 D N -2.903 117.524 120.400 0.046 0.000 2.489 23 D HA -0.036 4.629 4.640 0.042 0.000 0.231 23 D C -0.254 176.041 176.300 -0.008 0.000 1.114 23 D CA -0.023 54.043 54.000 0.110 0.000 0.842 23 D CB 0.831 41.809 40.800 0.298 0.000 1.133 23 D HN -0.116 8.276 8.370 0.037 0.000 0.506 24 N N -1.855 116.824 118.700 -0.034 0.000 2.693 24 N HA -0.438 4.392 4.740 -0.092 -0.145 0.249 24 N C -1.848 173.497 175.510 -0.275 0.000 1.119 24 N CA 1.260 54.239 53.050 -0.119 0.000 0.717 24 N CB -1.485 36.944 38.487 -0.098 0.000 1.071 24 N HN -0.547 7.733 8.380 0.001 0.100 0.555 25 K N -3.063 117.112 120.400 -0.374 0.000 2.203 25 K HA 0.193 4.192 4.320 -0.536 0.000 0.251 25 K C -0.799 175.292 176.600 -0.847 0.000 0.944 25 K CA -1.681 54.216 56.287 -0.650 0.000 0.829 25 K CB 1.850 33.951 32.500 -0.664 0.000 1.125 25 K HN -0.560 7.497 8.250 -0.259 0.038 0.430 26 F N 1.152 120.877 119.950 -0.374 0.000 2.533 26 F HA -0.137 4.425 4.527 0.059 0.000 0.378 26 F C -0.513 175.313 175.800 0.042 0.000 1.070 26 F CA 0.948 58.913 58.000 -0.058 0.000 1.172 26 F CB -0.466 38.576 39.000 0.071 0.000 1.085 26 F HN 0.289 8.350 8.300 -0.398 0.000 0.552 27 Y N 5.068 125.741 120.300 0.622 0.000 2.536 27 Y HA 0.168 4.928 4.550 0.349 0.000 0.347 27 Y C -0.576 175.260 175.900 -0.106 0.000 1.000 27 Y CA -1.912 56.384 58.100 0.326 0.000 1.051 27 Y CB 3.815 42.348 38.460 0.123 0.000 1.259 27 Y HN 0.193 8.824 8.280 0.585 0.000 0.468 28 R N 0.841 121.068 120.500 -0.456 0.000 2.756 28 R HA -0.266 2.904 4.340 -1.950 0.000 0.264 28 R C -0.606 175.508 176.300 -0.311 0.000 1.026 28 R CA 1.574 57.133 56.100 -0.902 0.000 1.121 28 R CB 0.590 30.573 30.300 -0.529 0.000 0.999 28 R HN 0.503 8.691 8.270 -0.136 0.000 0.449 29 A N 0.973 123.575 122.820 -0.364 0.000 2.438 29 A HA 0.521 4.850 4.320 -0.210 -0.135 0.301 29 A C -2.510 174.947 177.584 -0.212 0.000 1.101 29 A CA -0.495 51.367 52.037 -0.293 0.000 0.621 29 A CB 3.374 22.051 19.000 -0.539 0.000 1.350 29 A HN 0.259 8.138 8.150 -0.451 0.000 0.496 30 E N -0.339 119.753 120.200 -0.180 0.000 2.287 30 E HA 0.405 4.871 4.350 -0.091 -0.171 0.274 30 E C -1.021 175.520 176.600 -0.098 0.000 0.896 30 E CA -1.543 54.798 56.400 -0.099 0.000 0.788 30 E CB 3.870 33.549 29.700 -0.034 0.000 1.244 30 E HN 0.024 8.256 8.360 -0.214 0.000 0.408 31 V N 9.536 129.388 119.914 -0.104 0.000 2.484 31 V HA -0.399 3.624 4.120 -0.163 0.000 0.276 31 V C -0.542 175.532 176.094 -0.033 0.000 0.976 31 V CA 2.274 64.516 62.300 -0.098 0.000 1.141 31 V CB -0.806 30.989 31.823 -0.046 0.000 0.975 31 V HN 0.839 8.975 8.190 -0.090 0.000 0.466 32 E N 10.130 130.307 120.200 -0.039 0.000 2.028 32 E HA -0.241 4.222 4.350 0.002 -0.113 0.190 32 E C -0.633 175.932 176.600 -0.059 0.000 0.984 32 E CA 1.494 57.872 56.400 -0.037 0.000 0.800 32 E CB 1.231 30.878 29.700 -0.089 0.000 0.758 32 E HN 0.348 8.587 8.360 -0.059 0.085 0.448 33 A N -3.662 119.121 122.820 -0.063 0.000 2.547 33 A HA 0.182 4.496 4.320 -0.011 0.000 0.298 33 A C -2.754 174.825 177.584 -0.008 0.000 1.062 33 A CA -0.421 51.594 52.037 -0.035 0.000 0.748 33 A CB 1.876 20.839 19.000 -0.062 0.000 1.288 33 A HN -0.303 7.804 8.150 -0.072 0.000 0.396 34 L N 1.311 122.554 121.223 0.034 0.000 2.479 34 L HA 0.074 4.452 4.340 0.063 0.000 0.248 34 L C -0.447 176.492 176.870 0.116 0.000 1.205 34 L CA -0.595 54.289 54.840 0.073 0.000 0.817 34 L CB 0.821 42.936 42.059 0.094 0.000 1.162 34 L HN 0.184 8.436 8.230 0.037 0.000 0.486 35 H N 1.047 120.122 119.070 0.009 0.000 2.488 35 H HA 0.194 4.745 4.556 -0.008 0.000 0.322 35 H C 0.486 175.821 175.328 0.011 0.000 1.078 35 H CA -1.102 54.947 56.048 0.002 0.000 1.260 35 H CB 2.255 32.018 29.762 0.001 0.000 1.425 35 H HN -0.132 8.260 8.280 0.186 0.000 0.471 36 S N 6.345 121.927 115.700 -0.197 0.000 2.378 36 S HA -0.350 4.057 4.470 -0.104 0.000 0.229 36 S C 1.381 175.790 174.600 -0.318 0.000 1.052 36 S CA 2.909 60.974 58.200 -0.226 0.000 1.084 36 S CB -0.228 62.864 63.200 -0.179 0.000 0.950 36 S HN 0.625 8.931 8.310 -0.008 0.000 0.440 37 S N 2.223 117.530 115.700 -0.655 0.000 2.369 37 S HA -0.207 4.116 4.470 -0.245 0.000 0.225 37 S C 0.907 175.409 174.600 -0.163 0.000 1.043 37 S CA 1.801 59.773 58.200 -0.381 0.000 1.074 37 S CB 0.315 63.276 63.200 -0.399 0.000 0.962 37 S HN -0.137 7.402 8.310 -1.285 0.000 0.433 38 G N -2.488 106.251 108.800 -0.101 0.000 2.337 38 G HA2 -0.275 3.758 3.960 0.040 0.000 0.134 38 G HA3 -0.275 3.687 3.960 0.002 0.000 0.134 38 G C -0.929 174.013 174.900 0.070 0.000 1.052 38 G CA 0.076 45.184 45.100 0.014 0.000 0.737 38 G HN -0.126 8.072 8.290 -0.155 0.000 0.485 39 M N -2.288 117.385 119.600 0.123 0.000 2.394 39 M HA 0.276 4.819 4.480 0.105 0.000 0.203 39 M C -1.184 175.194 176.300 0.129 0.000 1.713 39 M CA 0.898 56.274 55.300 0.126 0.000 1.063 39 M CB 2.567 35.241 32.600 0.124 0.000 1.431 39 M HN -0.121 8.271 8.290 0.170 0.000 0.572 40 T N -4.282 110.363 114.554 0.153 0.000 2.950 40 T HA 0.388 4.864 4.350 0.060 -0.090 0.288 40 T C -2.099 172.643 174.700 0.070 0.000 1.035 40 T CA -2.085 60.059 62.100 0.073 0.000 1.028 40 T CB 2.806 71.674 68.868 -0.001 0.000 1.109 40 T HN -0.421 7.970 8.240 0.252 0.000 0.514 41 A N -0.931 121.891 122.820 0.003 0.000 2.594 41 A HA 0.289 4.617 4.320 0.013 0.000 0.295 41 A C -2.501 175.047 177.584 -0.061 0.000 1.071 41 A CA -0.818 51.209 52.037 -0.017 0.000 0.685 41 A CB 3.412 22.394 19.000 -0.029 0.000 1.285 41 A HN 0.639 8.780 8.150 -0.015 0.000 0.405 42 V N 2.624 122.498 119.914 -0.068 0.000 2.389 42 V HA 0.156 4.392 4.120 -0.045 -0.143 0.264 42 V C -0.606 175.447 176.094 -0.068 0.000 1.049 42 V CA -0.965 61.292 62.300 -0.071 0.000 0.932 42 V CB -0.584 31.165 31.823 -0.122 0.000 1.011 42 V HN 0.455 8.610 8.190 -0.058 0.000 0.475 43 V N 3.514 123.386 119.914 -0.070 0.000 2.555 43 V HA 0.660 4.948 4.120 -0.107 -0.233 0.302 43 V C -1.764 174.277 176.094 -0.090 0.000 1.038 43 V CA -2.827 59.387 62.300 -0.143 0.000 0.887 43 V CB 3.027 34.658 31.823 -0.321 0.000 0.991 43 V HN 0.097 8.255 8.190 -0.052 0.000 0.434 44 K N 4.949 125.338 120.400 -0.019 0.000 2.227 44 K HA 0.293 4.831 4.320 0.092 -0.163 0.280 44 K C -0.835 175.684 176.600 -0.135 0.000 1.041 44 K CA -1.141 55.157 56.287 0.018 0.000 0.905 44 K CB 1.759 34.316 32.500 0.095 0.000 1.068 44 K HN 0.177 8.411 8.250 -0.025 0.000 0.470 45 F N 7.833 127.810 119.950 0.046 0.000 2.420 45 F HA 0.186 4.859 4.527 -0.010 -0.152 0.352 45 F C 0.828 176.590 175.800 -0.063 0.000 1.108 45 F CA 0.133 58.141 58.000 0.014 0.000 1.162 45 F CB 0.678 39.738 39.000 0.099 0.000 1.118 45 F HN 0.663 9.088 8.300 0.208 0.000 0.510 46 T N 5.355 119.952 114.554 0.073 0.000 2.821 46 T HA -0.365 3.964 4.350 -0.035 0.000 0.267 46 T C 1.068 175.684 174.700 -0.139 0.000 1.046 46 T CA 3.262 65.336 62.100 -0.043 0.000 1.139 46 T CB 0.053 68.872 68.868 -0.081 0.000 0.871 46 T HN 0.044 8.329 8.240 0.076 0.000 0.454 47 D N -0.516 119.735 120.400 -0.249 0.000 2.242 47 D HA -0.293 3.989 4.640 -0.598 0.000 0.190 47 D C 0.846 176.636 176.300 -0.850 0.000 1.012 47 D CA 2.736 56.328 54.000 -0.681 0.000 0.875 47 D CB 0.001 40.199 40.800 -1.003 0.000 0.922 47 D HN 0.426 8.706 8.370 -0.125 0.015 0.448 48 Y N -4.786 115.464 120.300 -0.083 0.000 2.640 48 Y HA 0.079 4.584 4.550 -0.074 0.000 0.274 48 Y C 0.451 176.319 175.900 -0.053 0.000 1.164 48 Y CA -0.474 57.585 58.100 -0.068 0.000 1.189 48 Y CB 1.917 40.336 38.460 -0.068 0.000 1.333 48 Y HN -0.898 7.334 8.280 -0.072 0.005 0.494 49 G N -0.270 108.603 108.800 0.121 0.000 2.186 49 G HA2 -0.237 3.794 3.960 -0.027 0.000 0.130 49 G HA3 -0.237 3.705 3.960 -0.029 0.000 0.130 49 G C -1.605 173.226 174.900 -0.115 0.000 1.031 49 G CA -0.294 44.801 45.100 -0.009 0.000 0.697 49 G HN 0.085 8.492 8.290 0.194 0.000 0.494 50 N N -1.113 117.589 118.700 0.003 0.000 2.370 50 N HA 0.185 4.747 4.740 -0.295 0.000 0.303 50 N C -1.013 174.488 175.510 -0.014 0.000 1.103 50 N CA -1.274 51.733 53.050 -0.072 0.000 0.848 50 N CB 2.156 40.711 38.487 0.113 0.000 1.235 50 N HN -0.724 7.763 8.380 0.178 0.000 0.496 51 Y N -0.471 119.927 120.300 0.163 0.000 2.304 51 Y HA 0.213 4.973 4.550 0.087 -0.158 0.327 51 Y C 0.673 176.677 175.900 0.174 0.000 1.209 51 Y CA -0.003 58.167 58.100 0.118 0.000 1.299 51 Y CB 0.860 39.348 38.460 0.047 0.000 1.249 51 Y HN 0.252 8.423 8.280 -0.181 0.000 0.519 52 E N 1.316 121.706 120.200 0.316 0.000 2.321 52 E HA 0.260 4.730 4.350 0.199 0.000 0.278 52 E C -1.901 174.778 176.600 0.131 0.000 0.902 52 E CA -1.632 54.935 56.400 0.278 0.000 0.758 52 E CB 4.313 34.371 29.700 0.597 0.000 1.213 52 E HN 0.006 8.519 8.360 0.256 0.000 0.426 53 E N 5.913 126.136 120.200 0.037 0.000 2.070 53 E HA -0.012 4.323 4.350 -0.025 0.000 0.282 53 E C -0.948 175.665 176.600 0.020 0.000 1.104 53 E CA 0.276 56.665 56.400 -0.017 0.000 0.876 53 E CB 0.000 29.649 29.700 -0.085 0.000 1.055 53 E HN 0.290 8.643 8.360 -0.012 0.000 0.401 54 V N 5.730 125.660 119.914 0.026 0.000 2.823 54 V HA 0.343 4.508 4.120 0.075 0.000 0.312 54 V C -1.071 175.039 176.094 0.026 0.000 1.072 54 V CA -1.570 60.763 62.300 0.055 0.000 0.937 54 V CB 3.189 35.068 31.823 0.094 0.000 1.013 54 V HN 0.120 8.307 8.190 -0.004 0.000 0.430 55 L N 2.515 123.769 121.223 0.052 0.000 2.467 55 L HA -0.130 4.352 4.340 0.056 -0.108 0.270 55 L C 1.908 178.818 176.870 0.066 0.000 1.205 55 L CA 0.641 55.518 54.840 0.062 0.000 0.828 55 L CB 0.382 42.487 42.059 0.077 0.000 1.101 55 L HN 0.430 8.701 8.230 0.068 0.000 0.479 56 L N 2.102 123.381 121.223 0.094 0.000 2.217 56 L HA -0.242 4.110 4.340 0.020 0.000 0.211 56 L C 1.885 178.897 176.870 0.237 0.000 1.107 56 L CA 2.910 57.839 54.840 0.147 0.000 0.783 56 L CB -0.391 41.817 42.059 0.248 0.000 0.919 56 L HN 0.617 8.909 8.230 0.102 0.000 0.442 57 S N -2.974 112.836 115.700 0.184 0.000 2.607 57 S HA -0.200 4.396 4.470 0.210 0.000 0.224 57 S C -0.629 174.090 174.600 0.199 0.000 0.969 57 S CA 2.263 60.574 58.200 0.184 0.000 0.927 57 S CB -0.177 63.103 63.200 0.134 0.000 0.772 57 S HN 0.304 8.673 8.310 0.147 0.029 0.533 58 N N -0.495 118.322 118.700 0.195 0.000 2.328 58 N HA 0.183 5.101 4.740 0.298 0.000 0.247 58 N C -2.104 173.586 175.510 0.299 0.000 1.165 58 N CA -1.206 51.994 53.050 0.249 0.000 0.873 58 N CB 0.487 39.083 38.487 0.181 0.000 1.125 58 N HN -0.619 7.657 8.380 0.162 0.201 0.513 59 I N -1.207 119.504 120.570 0.236 0.000 2.569 59 I HA 0.832 5.347 4.170 0.166 -0.245 0.296 59 I C -0.851 175.452 176.117 0.310 0.000 1.028 59 I CA -1.516 59.867 61.300 0.138 0.000 1.082 59 I CB 3.296 41.105 38.000 -0.318 0.000 1.264 59 I HN -0.818 7.474 8.210 0.263 0.076 0.429 60 K N 3.584 124.124 120.400 0.234 0.000 2.316 60 K HA 0.621 5.139 4.320 0.330 0.000 0.251 60 K C -2.451 174.426 176.600 0.462 0.000 0.934 60 K CA -4.278 52.161 56.287 0.254 0.000 0.802 60 K CB 1.114 33.533 32.500 -0.134 0.000 1.171 60 K HN 0.273 8.625 8.250 0.171 0.000 0.426 61 P HA -0.007 4.825 4.420 0.685 0.000 0.271 61 P C -1.150 176.301 177.300 0.251 0.000 1.220 61 P CA -0.342 63.005 63.100 0.411 0.000 0.768 61 P CB 0.304 32.074 31.700 0.116 0.000 0.848 62 V N 4.487 124.583 119.914 0.303 0.000 2.530 62 V HA -0.081 4.193 4.120 0.257 0.000 0.282 62 V C 0.372 176.564 176.094 0.164 0.000 1.048 62 V CA -0.516 61.947 62.300 0.271 0.000 0.997 62 V CB 0.386 32.408 31.823 0.331 0.000 0.987 62 V HN -0.174 8.230 8.190 0.357 0.000 0.477 63 Q N 4.770 124.639 119.800 0.115 0.000 2.474 63 Q HA 0.008 4.386 4.340 0.063 0.000 0.256 63 Q C -0.401 175.662 176.000 0.105 0.000 1.048 63 Q CA 0.198 56.049 55.803 0.081 0.000 0.922 63 Q CB 0.840 29.606 28.738 0.047 0.000 1.288 63 Q HN 0.056 8.387 8.270 0.102 0.000 0.484 64 T N 0.980 115.589 114.554 0.090 0.000 2.943 64 T HA 0.173 4.590 4.350 0.112 0.000 0.284 64 T C 0.251 175.034 174.700 0.137 0.000 1.015 64 T CA -1.032 61.131 62.100 0.104 0.000 1.042 64 T CB 1.039 69.957 68.868 0.083 0.000 1.055 64 T HN -0.049 8.233 8.240 0.070 0.000 0.500 65 E N 5.061 125.366 120.200 0.175 0.000 1.795 65 E HA -0.031 4.554 4.350 0.391 0.000 0.261 65 E C -0.488 176.300 176.600 0.312 0.000 1.238 65 E CA 0.208 56.797 56.400 0.314 0.000 1.001 65 E CB -1.303 28.545 29.700 0.246 0.000 1.065 65 E HN 0.440 8.884 8.360 0.140 0.000 0.418 66 A N 4.005 126.965 122.820 0.233 0.000 2.929 66 A HA 0.191 4.602 4.320 0.151 0.000 0.279 66 A C -0.500 177.188 177.584 0.173 0.000 1.418 66 A CA -0.742 51.389 52.037 0.155 0.000 1.035 66 A CB -0.626 18.414 19.000 0.068 0.000 1.047 66 A HN 0.217 8.454 8.150 0.179 0.020 0.609 67 W N -0.333 120.972 121.300 0.009 0.000 2.253 67 W HA -0.197 4.467 4.660 0.007 0.000 0.348 67 W C -0.199 176.323 176.519 0.006 0.000 1.267 67 W CA 1.347 58.697 57.345 0.008 0.000 1.298 67 W CB 0.375 29.840 29.460 0.009 0.000 1.181 67 W HN -0.719 7.754 8.180 0.662 0.105 0.585 68 V N 4.548 124.573 119.914 0.184 0.000 2.623 68 V HA 0.200 4.392 4.120 0.120 0.000 0.304 68 V C -0.880 175.281 176.094 0.113 0.000 1.054 68 V CA -1.300 61.068 62.300 0.112 0.000 0.882 68 V CB 1.935 33.783 31.823 0.042 0.000 1.002 68 V HN -0.084 8.183 8.190 0.129 0.000 0.424 69 R N 5.226 125.788 120.500 0.103 0.000 2.500 69 R HA 0.244 4.647 4.340 0.105 0.000 0.277 69 R C -0.985 175.347 176.300 0.053 0.000 1.026 69 R CA 0.128 56.280 56.100 0.087 0.000 1.058 69 R CB 0.918 31.264 30.300 0.077 0.000 1.078 69 R HN 0.237 8.564 8.270 0.095 0.000 0.509 70 D N 0.417 120.844 120.400 0.045 0.000 2.734 70 D HA 0.105 4.761 4.640 0.027 0.000 0.224 70 D C -1.580 174.736 176.300 0.026 0.000 1.222 70 D CA -0.855 53.163 54.000 0.030 0.000 0.761 70 D CB 2.437 43.249 40.800 0.021 0.000 1.569 70 D HN -0.095 8.306 8.370 0.053 0.000 0.477 71 P HA -0.052 4.380 4.420 0.020 0.000 0.234 71 P C -1.190 176.119 177.300 0.014 0.000 1.167 71 P CA 0.542 63.653 63.100 0.017 0.000 0.763 71 P CB 0.468 32.176 31.700 0.014 0.000 0.835 72 N N 0.934 119.641 118.700 0.012 0.000 2.437 72 N HA -0.047 4.697 4.740 0.007 0.000 0.243 72 N C -0.583 174.931 175.510 0.007 0.000 1.041 72 N CA -0.602 52.453 53.050 0.008 0.000 0.940 72 N CB 0.152 38.642 38.487 0.005 0.000 1.133 72 N HN -0.642 7.878 8.380 0.013 -0.132 0.506 73 S N 5.262 120.967 115.700 0.008 0.000 2.575 73 S HA -0.090 4.387 4.470 0.011 0.000 0.295 73 S C -0.025 174.575 174.600 -0.000 0.000 1.267 73 S CA 1.720 59.925 58.200 0.007 0.000 1.074 73 S CB 0.817 64.022 63.200 0.007 0.000 0.829 73 S HN 0.231 8.546 8.310 0.008 0.000 0.497 74 G N 5.869 114.667 108.800 -0.004 0.000 2.583 74 G HA2 0.261 4.213 3.960 -0.014 0.000 0.215 74 G HA3 0.261 4.207 3.960 -0.023 0.000 0.215 74 G C -1.937 172.954 174.900 -0.016 0.000 1.481 74 G CA -0.130 44.961 45.100 -0.015 0.000 0.948 74 G HN 0.157 8.446 8.290 -0.001 0.000 0.511 75 P HA 0.117 4.525 4.420 -0.020 0.000 0.271 75 P C -1.329 175.965 177.300 -0.010 0.000 1.216 75 P CA 0.102 63.191 63.100 -0.020 0.000 0.776 75 P CB 0.595 32.278 31.700 -0.028 0.000 0.881 76 S N 0.130 115.825 115.700 -0.008 0.000 2.667 76 S HA 0.263 4.733 4.470 -0.001 0.000 0.292 76 S C -0.742 173.856 174.600 -0.003 0.000 1.126 76 S CA -0.836 57.362 58.200 -0.004 0.000 0.881 76 S CB 2.319 65.517 63.200 -0.003 0.000 1.132 76 S HN -0.188 8.115 8.310 -0.011 0.000 0.492 77 S N 1.532 117.231 115.700 -0.001 0.000 2.563 77 S HA 0.006 4.476 4.470 -0.000 0.000 0.294 77 S C 0.544 175.143 174.600 -0.002 0.000 1.279 77 S CA -0.046 58.154 58.200 -0.000 0.000 1.069 77 S CB 0.717 63.917 63.200 0.001 0.000 0.828 77 S HN -0.078 8.232 8.310 0.001 0.000 0.497 78 G N 0.000 108.799 108.800 -0.002 0.000 5.446 78 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 78 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 78 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 78 G HN 0.000 8.289 8.290 -0.002 0.000 0.925