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 2stw_1_A DATA FIRST_RESID 10 DATA SEQUENCE VIPAAALAGY TGSGPIQLWQ FLLELLTDKS CQSFISWTGD GWEFKLSDPD DATA SEQUENCE EVARRWGKRK NKPKMNYEKL SRGLRYYYDK NIIHKTAGKR YVYRFV 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 10 V HA 0.000 4.111 4.120 -0.015 0.000 0.244 10 V C 0.000 176.019 176.094 -0.124 0.000 1.182 10 V CA 0.000 62.275 62.300 -0.042 0.000 1.235 10 V CB 0.000 31.824 31.823 0.002 0.000 1.184 11 I N 2.359 122.883 120.570 -0.076 0.000 2.944 11 I HA 0.605 4.709 4.170 -0.109 0.000 0.334 11 I C -1.936 174.160 176.117 -0.035 0.000 1.420 11 I CA -3.861 57.394 61.300 -0.075 0.000 0.856 11 I CB -0.329 37.636 38.000 -0.058 0.000 2.091 11 I HN -0.432 7.752 8.210 -0.043 0.000 0.571 12 P HA -0.010 4.405 4.420 -0.008 0.000 0.236 12 P C 0.616 177.908 177.300 -0.013 0.000 1.172 12 P CA 1.167 64.257 63.100 -0.017 0.000 0.759 12 P CB -0.547 31.143 31.700 -0.016 0.000 0.843 13 A N 0.998 123.807 122.820 -0.019 0.000 1.842 13 A HA -0.321 3.972 4.320 -0.045 0.000 0.217 13 A C 1.712 179.323 177.584 0.045 0.000 1.206 13 A CA 3.300 55.334 52.037 -0.006 0.000 0.630 13 A CB -0.932 18.079 19.000 0.019 0.000 0.839 13 A HN 0.255 8.279 8.150 -0.030 0.108 0.447 14 A N -2.181 120.675 122.820 0.059 0.000 2.024 14 A HA -0.379 4.002 4.320 0.101 0.000 0.220 14 A C 1.536 179.147 177.584 0.045 0.000 1.164 14 A CA 2.556 54.633 52.037 0.066 0.000 0.643 14 A CB -0.769 18.257 19.000 0.044 0.000 0.806 14 A HN 0.245 8.424 8.150 0.049 0.000 0.451 15 A N -2.012 120.824 122.820 0.026 0.000 1.975 15 A HA -0.116 4.216 4.320 0.019 0.000 0.215 15 A C 2.032 179.629 177.584 0.021 0.000 1.170 15 A CA 2.112 54.160 52.037 0.018 0.000 0.656 15 A CB -0.244 18.761 19.000 0.008 0.000 0.821 15 A HN -0.493 7.534 8.150 0.019 0.135 0.449 16 L N -1.859 119.374 121.223 0.017 0.000 2.068 16 L HA -0.301 4.044 4.340 0.009 0.000 0.204 16 L C 1.643 178.532 176.870 0.032 0.000 1.076 16 L CA 2.356 57.203 54.840 0.011 0.000 0.753 16 L CB 0.211 42.263 42.059 -0.012 0.000 0.910 16 L HN 0.495 8.508 8.230 0.013 0.225 0.439 17 A N -3.453 119.399 122.820 0.053 0.000 1.824 17 A HA -0.244 4.127 4.320 0.085 0.000 0.215 17 A C 0.752 178.426 177.584 0.149 0.000 1.209 17 A CA 1.851 53.960 52.037 0.121 0.000 0.614 17 A CB 0.477 19.596 19.000 0.198 0.000 0.852 17 A HN 0.380 8.432 8.150 0.043 0.124 0.447 18 G N -2.733 106.139 108.800 0.119 0.000 2.219 18 G HA2 -0.388 3.623 3.960 0.035 0.000 0.271 18 G HA3 -0.388 3.599 3.960 0.046 0.000 0.271 18 G C -0.980 173.959 174.900 0.064 0.000 0.991 18 G CA 1.023 46.160 45.100 0.063 0.000 0.685 18 G HN -0.441 7.829 8.290 0.117 0.090 0.531 19 Y N 1.460 121.753 120.300 -0.010 0.000 2.587 19 Y HA -0.170 4.370 4.550 -0.017 0.000 0.344 19 Y C -0.981 174.905 175.900 -0.022 0.000 1.061 19 Y CA -0.576 57.515 58.100 -0.016 0.000 1.370 19 Y CB -1.148 37.303 38.460 -0.015 0.000 1.163 19 Y HN -0.370 7.941 8.280 0.315 0.159 0.527 20 T N 7.528 121.802 114.554 -0.466 0.000 2.689 20 T HA 0.002 4.148 4.350 -0.340 0.000 0.308 20 T C 1.169 175.488 174.700 -0.635 0.000 1.021 20 T CA -1.292 60.546 62.100 -0.437 0.000 0.973 20 T CB 0.485 69.219 68.868 -0.223 0.000 1.113 20 T HN -0.175 7.920 8.240 -0.241 0.000 0.522 21 G N 0.255 108.835 108.800 -0.368 0.000 3.180 21 G HA2 -0.102 3.656 3.960 -0.337 0.000 0.246 21 G HA3 -0.102 3.741 3.960 -0.194 0.000 0.246 21 G C -0.181 174.582 174.900 -0.229 0.000 0.939 21 G CA 0.256 45.183 45.100 -0.289 0.000 1.920 21 G HN 0.241 8.374 8.290 -0.262 0.000 0.612 22 S N 2.821 118.343 115.700 -0.296 0.000 2.994 22 S HA -0.087 4.327 4.470 -0.093 0.000 0.247 22 S C -0.717 173.858 174.600 -0.041 0.000 1.323 22 S CA -0.781 57.342 58.200 -0.128 0.000 1.246 22 S CB -0.812 62.335 63.200 -0.088 0.000 0.994 22 S HN 0.382 8.240 8.310 -0.537 0.129 0.484 23 G N 1.489 110.258 108.800 -0.053 0.000 2.692 23 G HA2 -0.246 3.706 3.960 -0.013 0.000 0.686 23 G HA3 -0.246 3.732 3.960 0.030 0.000 0.686 23 G C -3.054 171.875 174.900 0.048 0.000 1.243 23 G CA -0.985 44.118 45.100 0.004 0.000 0.782 23 G HN -0.504 7.603 8.290 -0.095 0.127 0.625 24 P HA -0.079 4.364 4.420 0.039 0.000 0.266 24 P C -0.225 177.150 177.300 0.125 0.000 1.193 24 P CA -0.374 62.755 63.100 0.049 0.000 0.770 24 P CB 0.723 32.419 31.700 -0.008 0.000 0.836 25 I N 1.365 122.018 120.570 0.138 0.000 3.004 25 I HA -0.199 3.948 4.170 -0.039 0.000 0.287 25 I C -0.466 175.567 176.117 -0.139 0.000 1.144 25 I CA -0.590 60.677 61.300 -0.055 0.000 1.353 25 I CB 1.649 39.479 38.000 -0.284 0.000 1.417 25 I HN -0.035 8.239 8.210 0.106 0.000 0.602 26 Q N 3.455 123.115 119.800 -0.233 0.000 2.288 26 Q HA 0.124 4.419 4.340 -0.075 0.000 0.254 26 Q C 0.456 176.311 176.000 -0.242 0.000 0.932 26 Q CA -0.706 54.965 55.803 -0.220 0.000 0.902 26 Q CB 1.043 29.553 28.738 -0.379 0.000 1.203 26 Q HN 0.099 8.172 8.270 -0.327 0.000 0.415 27 L N 6.521 127.710 121.223 -0.056 0.000 1.952 27 L HA -0.365 3.909 4.340 -0.110 0.000 0.231 27 L C 1.293 178.196 176.870 0.054 0.000 1.088 27 L CA 3.683 58.517 54.840 -0.010 0.000 0.802 27 L CB 0.047 42.120 42.059 0.023 0.000 0.903 27 L HN 0.734 9.004 8.230 0.066 0.000 0.439 28 W N -4.434 116.953 121.300 0.145 0.000 2.338 28 W HA -0.496 4.311 4.660 0.245 0.000 0.304 28 W C 1.634 178.249 176.519 0.161 0.000 1.212 28 W CA 2.336 59.809 57.345 0.213 0.000 1.264 28 W CB -1.497 28.143 29.460 0.300 0.000 1.142 28 W HN -0.313 8.237 8.180 0.491 -0.076 0.512 29 Q N 1.779 120.884 119.800 -1.158 0.000 2.077 29 Q HA -0.507 3.275 4.340 -0.929 0.000 0.206 29 Q C 2.238 178.013 176.000 -0.375 0.000 0.989 29 Q CA 3.460 58.667 55.803 -0.993 0.000 0.853 29 Q CB -0.351 27.715 28.738 -1.121 0.000 0.907 29 Q HN -0.662 6.607 8.270 -1.999 -0.198 0.418 30 F N 1.042 120.745 119.950 -0.411 0.000 2.051 30 F HA -0.345 3.991 4.527 -0.319 0.000 0.296 30 F C 1.703 177.425 175.800 -0.131 0.000 1.122 30 F CA 3.260 61.087 58.000 -0.288 0.000 1.201 30 F CB -0.015 38.795 39.000 -0.315 0.000 0.978 30 F HN -0.098 8.085 8.300 -0.200 -0.003 0.472 31 L N -0.664 120.546 121.223 -0.021 0.000 2.042 31 L HA -0.341 3.864 4.340 -0.226 0.000 0.210 31 L C 1.852 178.597 176.870 -0.208 0.000 1.076 31 L CA 3.079 57.901 54.840 -0.031 0.000 0.749 31 L CB -0.591 41.714 42.059 0.410 0.000 0.893 31 L HN -0.344 8.085 8.230 0.331 0.000 0.432 32 L N -1.685 119.484 121.223 -0.089 0.000 2.093 32 L HA -0.366 3.745 4.340 -0.383 0.000 0.208 32 L C 1.798 178.564 176.870 -0.173 0.000 1.085 32 L CA 3.143 57.894 54.840 -0.148 0.000 0.755 32 L CB -0.562 41.594 42.059 0.162 0.000 0.904 32 L HN 0.791 8.920 8.230 0.060 0.136 0.435 33 E N -1.595 118.471 120.200 -0.224 0.000 2.072 33 E HA -0.318 3.959 4.350 -0.122 0.000 0.191 33 E C 1.224 177.671 176.600 -0.255 0.000 0.985 33 E CA 2.715 58.987 56.400 -0.214 0.000 0.801 33 E CB 0.278 29.827 29.700 -0.251 0.000 0.750 33 E HN -0.057 7.938 8.360 -0.257 0.211 0.452 34 L N -2.308 118.664 121.223 -0.418 0.000 2.291 34 L HA -0.183 3.993 4.340 -0.272 0.000 0.214 34 L C 1.713 178.449 176.870 -0.224 0.000 1.120 34 L CA 1.846 56.471 54.840 -0.359 0.000 0.799 34 L CB 0.144 41.874 42.059 -0.549 0.000 0.925 34 L HN -0.170 7.719 8.230 -0.570 0.000 0.446 35 L N -0.770 120.273 121.223 -0.300 0.000 1.950 35 L HA -0.221 3.813 4.340 -0.510 0.000 0.210 35 L C 1.312 178.237 176.870 0.092 0.000 1.079 35 L CA 3.451 58.064 54.840 -0.379 0.000 0.754 35 L CB 0.107 41.733 42.059 -0.722 0.000 0.889 35 L HN -0.183 7.686 8.230 -0.340 0.157 0.433 36 T N -4.458 110.152 114.554 0.094 0.000 4.492 36 T HA -0.084 4.396 4.350 0.217 0.000 0.222 36 T C -0.608 174.125 174.700 0.055 0.000 0.836 36 T CA 0.542 62.726 62.100 0.141 0.000 0.900 36 T CB -1.606 67.330 68.868 0.112 0.000 1.399 36 T HN -0.401 7.833 8.240 -0.010 0.000 0.877 37 D N 3.174 123.622 120.400 0.080 0.000 2.730 37 D HA -0.000 4.637 4.640 -0.005 0.000 0.202 37 D C -0.056 176.265 176.300 0.034 0.000 1.283 37 D CA -0.500 53.512 54.000 0.020 0.000 1.159 37 D CB 1.825 42.613 40.800 -0.021 0.000 1.167 37 D HN 0.110 8.497 8.370 0.178 0.090 0.557 38 K N 0.812 121.231 120.400 0.032 0.000 2.943 38 K HA -0.080 4.252 4.320 0.021 0.000 0.332 38 K C 0.399 177.045 176.600 0.076 0.000 1.060 38 K CA 0.465 56.776 56.287 0.038 0.000 1.052 38 K CB 0.060 32.574 32.500 0.022 0.000 1.033 38 K HN 0.196 8.454 8.250 0.014 0.000 0.440 39 S N 0.459 116.217 115.700 0.096 0.000 2.349 39 S HA -0.128 4.386 4.470 0.073 0.000 0.216 39 S C 0.736 175.452 174.600 0.193 0.000 1.033 39 S CA 2.143 60.414 58.200 0.118 0.000 1.021 39 S CB 0.211 63.488 63.200 0.129 0.000 0.968 39 S HN -0.013 8.350 8.310 0.090 0.000 0.426 40 C N -3.879 115.569 119.300 0.248 0.000 4.912 40 C HA -0.116 4.529 4.460 0.309 0.000 0.241 40 C C 0.063 175.187 174.990 0.224 0.000 1.248 40 C CA 0.736 59.930 59.018 0.293 0.000 1.473 40 C CB -1.865 26.127 27.740 0.420 0.000 1.735 40 C HN 0.352 8.739 8.230 0.261 0.000 0.666 41 Q N -1.077 118.828 119.800 0.175 0.000 2.297 41 Q HA -0.003 4.478 4.340 0.062 -0.103 0.203 41 Q C 0.383 176.382 176.000 -0.003 0.000 0.931 41 Q CA 2.049 57.897 55.803 0.075 0.000 0.885 41 Q CB 0.520 29.287 28.738 0.049 0.000 0.991 41 Q HN 0.076 8.394 8.270 0.191 0.066 0.498 42 S N -2.180 113.513 115.700 -0.012 0.000 2.496 42 S HA -0.015 4.264 4.470 -0.317 0.000 0.224 42 S C 0.133 174.285 174.600 -0.746 0.000 0.996 42 S CA 1.677 59.640 58.200 -0.395 0.000 0.927 42 S CB 0.500 63.388 63.200 -0.520 0.000 0.774 42 S HN -0.113 8.281 8.310 0.140 0.000 0.524 43 F N -2.110 117.836 119.950 -0.006 0.000 2.746 43 F HA 0.209 4.721 4.527 -0.025 0.000 0.320 43 F C -1.409 174.363 175.800 -0.046 0.000 1.097 43 F CA -0.685 57.305 58.000 -0.016 0.000 1.195 43 F CB 0.871 39.878 39.000 0.011 0.000 1.056 43 F HN -0.590 7.880 8.300 0.337 0.032 0.562 44 I N -3.411 117.212 120.570 0.089 0.000 3.299 44 I HA 0.115 4.226 4.170 -0.099 0.000 0.322 44 I C -2.883 173.169 176.117 -0.108 0.000 1.338 44 I CA -0.841 60.426 61.300 -0.055 0.000 0.905 44 I CB 3.516 41.480 38.000 -0.061 0.000 1.277 44 I HN -0.957 7.312 8.210 0.099 0.000 0.482 45 S N 0.501 116.045 115.700 -0.259 0.000 2.659 45 S HA 0.343 4.779 4.470 -0.057 0.000 0.312 45 S C -2.121 172.343 174.600 -0.227 0.000 1.114 45 S CA -0.961 57.134 58.200 -0.176 0.000 1.063 45 S CB 1.660 64.763 63.200 -0.161 0.000 0.996 45 S HN -0.323 7.724 8.310 -0.439 0.000 0.478 46 W N 9.112 130.310 121.300 -0.170 0.000 2.338 46 W HA 0.236 4.834 4.660 -0.103 0.000 0.315 46 W C -0.479 176.003 176.519 -0.062 0.000 1.005 46 W CA -1.516 55.778 57.345 -0.085 0.000 1.380 46 W CB 1.592 31.066 29.460 0.022 0.000 1.235 46 W HN 0.464 8.755 8.180 0.186 0.000 0.409 47 T N 4.074 118.919 114.554 0.486 0.000 2.855 47 T HA -0.047 4.390 4.350 0.145 0.000 0.322 47 T C 0.594 175.365 174.700 0.120 0.000 1.088 47 T CA 0.194 62.440 62.100 0.243 0.000 1.104 47 T CB 1.133 70.125 68.868 0.208 0.000 0.996 47 T HN -0.217 8.298 8.240 0.459 0.000 0.549 48 G N 2.917 111.725 108.800 0.013 0.000 4.486 48 G HA2 0.082 3.907 3.960 -0.224 0.000 0.306 48 G HA3 0.082 3.991 3.960 -0.084 0.000 0.306 48 G C -1.879 172.993 174.900 -0.047 0.000 1.331 48 G CA -0.297 44.746 45.100 -0.094 0.000 1.113 48 G HN 0.414 8.726 8.290 0.037 0.000 0.594 49 D N 0.548 120.948 120.400 0.001 0.000 3.506 49 D HA 0.222 4.875 4.640 0.022 0.000 0.184 49 D C 1.010 177.360 176.300 0.083 0.000 1.138 49 D CA -0.461 53.565 54.000 0.044 0.000 1.427 49 D CB 1.451 42.295 40.800 0.074 0.000 1.012 49 D HN -0.650 7.670 8.370 0.027 0.067 0.177 50 G N 1.317 110.210 108.800 0.155 0.000 2.535 50 G HA2 -0.104 3.978 3.960 0.202 0.000 0.210 50 G HA3 -0.104 3.997 3.960 0.235 0.000 0.210 50 G C -0.197 174.947 174.900 0.406 0.000 1.593 50 G CA 0.041 45.283 45.100 0.237 0.000 0.948 50 G HN 0.058 8.440 8.290 0.153 0.000 0.476 51 W N 1.685 123.138 121.300 0.254 0.000 2.073 51 W HA 0.148 5.164 4.660 0.594 0.000 0.295 51 W C -2.324 174.423 176.519 0.381 0.000 1.005 51 W CA -0.126 57.457 57.345 0.396 0.000 1.451 51 W CB 0.408 30.047 29.460 0.297 0.000 1.515 51 W HN -0.190 8.252 8.180 0.437 0.000 0.341 52 E N 2.891 123.322 120.200 0.384 0.000 2.210 52 E HA 0.248 4.790 4.350 0.320 0.000 0.266 52 E C -2.788 173.880 176.600 0.113 0.000 0.883 52 E CA -0.748 55.815 56.400 0.272 0.000 0.761 52 E CB 3.764 33.597 29.700 0.223 0.000 1.156 52 E HN -0.022 8.629 8.360 0.484 0.000 0.412 53 F N 6.190 126.072 119.950 -0.112 0.000 2.539 53 F HA 0.430 4.646 4.527 -0.518 0.000 0.328 53 F C -2.682 173.092 175.800 -0.042 0.000 1.148 53 F CA -1.172 56.630 58.000 -0.330 0.000 0.940 53 F CB 3.637 42.345 39.000 -0.487 0.000 1.194 53 F HN -0.250 8.217 8.300 0.278 0.000 0.438 54 K N 5.667 125.755 120.400 -0.520 0.000 2.203 54 K HA 0.555 5.030 4.320 0.044 -0.128 0.251 54 K C -1.420 174.928 176.600 -0.420 0.000 0.944 54 K CA -2.136 54.014 56.287 -0.229 0.000 0.829 54 K CB 2.595 35.034 32.500 -0.101 0.000 1.125 54 K HN 0.014 7.824 8.250 -0.734 0.000 0.430 55 L N 2.782 123.935 121.223 -0.116 0.000 2.328 55 L HA 0.113 4.283 4.340 -0.283 0.000 0.280 55 L C -0.373 176.377 176.870 -0.200 0.000 1.111 55 L CA -0.729 54.006 54.840 -0.175 0.000 0.909 55 L CB -1.725 40.268 42.059 -0.110 0.000 1.277 55 L HN 0.550 8.746 8.230 0.131 0.113 0.433 56 S N 3.935 119.497 115.700 -0.229 0.000 2.336 56 S HA -0.118 4.191 4.470 -0.267 0.000 0.216 56 S C 0.381 174.829 174.600 -0.253 0.000 1.032 56 S CA 1.928 59.987 58.200 -0.235 0.000 0.973 56 S CB 0.828 63.920 63.200 -0.180 0.000 0.888 56 S HN 0.036 8.194 8.310 -0.252 0.000 0.455 57 D N -0.126 120.172 120.400 -0.172 0.000 2.468 57 D HA 0.505 5.037 4.640 -0.181 0.000 0.272 57 D C -2.151 174.123 176.300 -0.044 0.000 1.221 57 D CA -1.901 52.023 54.000 -0.128 0.000 0.860 57 D CB 1.749 42.495 40.800 -0.091 0.000 1.190 57 D HN -0.475 7.814 8.370 -0.136 0.000 0.509 58 P HA 0.207 4.666 4.420 0.065 0.000 0.238 58 P C -0.804 176.536 177.300 0.066 0.000 1.714 58 P CA -0.177 62.931 63.100 0.014 0.000 0.908 58 P CB -0.978 30.709 31.700 -0.023 0.000 1.893 59 D N 1.852 122.299 120.400 0.079 0.000 2.123 59 D HA -0.198 4.487 4.640 0.075 0.000 0.200 59 D C 1.634 178.004 176.300 0.117 0.000 0.976 59 D CA 3.438 57.493 54.000 0.092 0.000 0.831 59 D CB 0.031 40.885 40.800 0.091 0.000 0.974 59 D HN 0.541 8.865 8.370 0.085 0.098 0.469 60 E N -1.413 118.866 120.200 0.132 0.000 2.122 60 E HA -0.085 4.319 4.350 0.090 0.000 0.190 60 E C 1.912 178.583 176.600 0.118 0.000 0.977 60 E CA 2.673 59.130 56.400 0.094 0.000 0.820 60 E CB 0.088 29.794 29.700 0.011 0.000 0.770 60 E HN -0.018 8.441 8.360 0.165 0.000 0.462 61 V N 0.072 120.071 119.914 0.143 0.000 2.270 61 V HA -0.316 3.955 4.120 0.251 0.000 0.245 61 V C 1.987 178.248 176.094 0.279 0.000 1.043 61 V CA 3.614 66.049 62.300 0.225 0.000 1.014 61 V CB -0.929 31.020 31.823 0.210 0.000 0.645 61 V HN -0.181 8.086 8.190 0.129 0.000 0.447 62 A N -0.813 122.139 122.820 0.220 0.000 1.908 62 A HA -0.395 4.061 4.320 0.226 0.000 0.218 62 A C 1.752 179.469 177.584 0.222 0.000 1.181 62 A CA 3.377 55.550 52.037 0.226 0.000 0.627 62 A CB -0.662 18.465 19.000 0.211 0.000 0.818 62 A HN 0.071 8.203 8.150 0.179 0.125 0.445 63 R N -3.328 117.275 120.500 0.172 0.000 2.153 63 R HA -0.237 4.185 4.340 0.137 0.000 0.218 63 R C 2.434 178.817 176.300 0.139 0.000 1.072 63 R CA 2.637 58.820 56.100 0.137 0.000 0.990 63 R CB 0.086 30.444 30.300 0.097 0.000 0.889 63 R HN -0.657 7.706 8.270 0.155 0.000 0.452 64 R N 0.340 120.938 120.500 0.164 0.000 2.075 64 R HA -0.332 4.049 4.340 0.068 0.000 0.232 64 R C 1.980 178.346 176.300 0.110 0.000 1.126 64 R CA 3.679 59.853 56.100 0.124 0.000 0.963 64 R CB -0.344 30.052 30.300 0.161 0.000 0.858 64 R HN -0.139 8.150 8.270 0.186 0.092 0.435 65 W N -0.421 120.890 121.300 0.018 0.000 2.318 65 W HA -0.326 4.283 4.660 -0.085 0.000 0.313 65 W C 1.109 177.601 176.519 -0.046 0.000 1.221 65 W CA 3.418 60.746 57.345 -0.028 0.000 1.266 65 W CB 0.051 29.516 29.460 0.009 0.000 1.150 65 W HN 0.141 8.581 8.180 0.432 0.000 0.496 66 G N -4.824 104.109 108.800 0.221 0.000 2.551 66 G HA2 -0.261 3.770 3.960 0.118 0.000 0.216 66 G HA3 -0.261 3.773 3.960 0.123 0.000 0.216 66 G C 0.505 175.423 174.900 0.031 0.000 1.137 66 G CA 0.602 45.772 45.100 0.116 0.000 0.798 66 G HN -0.699 7.751 8.290 0.266 0.000 0.536 67 K N 2.698 123.110 120.400 0.019 0.000 2.057 67 K HA -0.178 4.263 4.320 -0.001 -0.122 0.206 67 K C 2.661 179.224 176.600 -0.062 0.000 1.050 67 K CA 2.640 58.920 56.287 -0.012 0.000 0.935 67 K CB -0.004 32.495 32.500 -0.002 0.000 0.715 67 K HN -0.137 8.004 8.250 0.050 0.139 0.439 68 R N -3.462 116.964 120.500 -0.124 0.000 2.211 68 R HA -0.208 4.038 4.340 -0.155 0.000 0.240 68 R C 1.367 177.585 176.300 -0.138 0.000 1.144 68 R CA 2.542 58.533 56.100 -0.181 0.000 0.992 68 R CB -0.114 29.982 30.300 -0.340 0.000 0.869 68 R HN -0.385 7.804 8.270 -0.135 0.000 0.462 69 K N -3.254 117.084 120.400 -0.103 0.000 2.493 69 K HA 0.146 4.419 4.320 -0.077 0.000 0.207 69 K C -1.117 175.460 176.600 -0.039 0.000 1.033 69 K CA -0.851 55.396 56.287 -0.068 0.000 1.161 69 K CB -0.458 32.014 32.500 -0.048 0.000 0.873 69 K HN -0.727 7.308 8.250 -0.092 0.160 0.491 70 N N -3.409 115.268 118.700 -0.039 0.000 2.678 70 N HA -0.377 4.350 4.740 -0.022 0.000 0.250 70 N C -0.962 174.543 175.510 -0.009 0.000 1.136 70 N CA 1.726 54.762 53.050 -0.023 0.000 0.757 70 N CB -1.448 37.025 38.487 -0.024 0.000 1.135 70 N HN 0.451 8.611 8.380 -0.052 0.189 0.565 71 K N -0.885 119.513 120.400 -0.002 0.000 2.234 71 K HA 0.411 4.737 4.320 0.010 0.000 0.277 71 K C -1.471 175.142 176.600 0.022 0.000 1.038 71 K CA -2.564 53.730 56.287 0.013 0.000 0.888 71 K CB 0.673 33.186 32.500 0.022 0.000 1.091 71 K HN -0.515 7.672 8.250 -0.008 0.058 0.467 72 P HA -0.217 4.217 4.420 0.023 0.000 0.213 72 P C -0.255 177.069 177.300 0.039 0.000 1.170 72 P CA 1.757 64.873 63.100 0.026 0.000 0.898 72 P CB 0.337 32.050 31.700 0.022 0.000 0.787 73 K N -1.740 118.685 120.400 0.042 0.000 2.427 73 K HA 0.113 4.471 4.320 0.063 0.000 0.252 73 K C -1.308 175.328 176.600 0.060 0.000 0.931 73 K CA -0.678 55.641 56.287 0.054 0.000 0.793 73 K CB 1.926 34.455 32.500 0.047 0.000 1.211 73 K HN -0.378 7.894 8.250 0.036 0.000 0.426 74 M N 2.809 122.455 119.600 0.077 0.000 2.151 74 M HA 0.112 4.629 4.480 0.061 0.000 0.290 74 M C -0.769 175.580 176.300 0.081 0.000 0.965 74 M CA -2.755 52.591 55.300 0.077 0.000 0.930 74 M CB 1.959 34.619 32.600 0.100 0.000 1.560 74 M HN 0.233 8.575 8.290 0.087 0.000 0.438 75 N N 5.418 124.160 118.700 0.070 0.000 2.297 75 N HA -0.187 4.622 4.740 0.114 0.000 0.232 75 N C 0.455 176.026 175.510 0.102 0.000 1.311 75 N CA -0.269 52.839 53.050 0.096 0.000 0.897 75 N CB 0.564 39.101 38.487 0.084 0.000 1.137 75 N HN 0.091 8.505 8.380 0.058 0.000 0.449 76 Y N 0.435 120.751 120.300 0.026 0.000 2.509 76 Y HA -0.258 4.269 4.550 -0.039 0.000 0.293 76 Y C 1.188 177.093 175.900 0.009 0.000 1.133 76 Y CA 2.256 60.361 58.100 0.008 0.000 1.283 76 Y CB 0.217 38.711 38.460 0.057 0.000 1.001 76 Y HN 0.392 8.838 8.280 0.276 0.000 0.555 77 E N 0.061 120.280 120.200 0.031 0.000 2.171 77 E HA -0.404 3.954 4.350 0.012 0.000 0.197 77 E C 2.256 178.773 176.600 -0.138 0.000 0.997 77 E CA 3.047 59.432 56.400 -0.024 0.000 0.810 77 E CB -0.413 29.304 29.700 0.028 0.000 0.738 77 E HN 0.349 8.794 8.360 0.114 -0.016 0.467 78 K N -1.080 119.230 120.400 -0.151 0.000 2.001 78 K HA -0.331 3.941 4.320 -0.079 0.000 0.214 78 K C 2.348 178.794 176.600 -0.257 0.000 1.050 78 K CA 3.323 59.522 56.287 -0.148 0.000 0.934 78 K CB -0.339 32.093 32.500 -0.112 0.000 0.718 78 K HN -0.625 7.752 8.250 -0.106 -0.191 0.443 79 L N -1.841 119.079 121.223 -0.505 0.000 2.012 79 L HA -0.358 3.679 4.340 -0.505 0.000 0.210 79 L C 2.303 178.955 176.870 -0.362 0.000 1.073 79 L CA 2.971 57.443 54.840 -0.612 0.000 0.748 79 L CB -0.342 41.069 42.059 -1.079 0.000 0.891 79 L HN -0.572 7.302 8.230 -0.593 0.000 0.431 80 S N -4.617 110.869 115.700 -0.356 0.000 2.465 80 S HA -0.298 4.157 4.470 -0.024 0.000 0.241 80 S C 0.401 174.970 174.600 -0.052 0.000 1.000 80 S CA 2.741 60.879 58.200 -0.105 0.000 0.964 80 S CB -0.327 62.842 63.200 -0.050 0.000 0.763 80 S HN -0.505 7.468 8.310 -0.561 0.000 0.512 81 R N 0.710 121.164 120.500 -0.076 0.000 2.033 81 R HA 0.082 4.434 4.340 0.020 0.000 0.219 81 R C 1.897 178.223 176.300 0.043 0.000 1.223 81 R CA 1.986 58.081 56.100 -0.008 0.000 0.971 81 R CB 0.831 31.116 30.300 -0.026 0.000 0.855 81 R HN -0.092 7.932 8.270 -0.151 0.155 0.452 82 G N -1.282 107.532 108.800 0.025 0.000 2.408 82 G HA2 -0.195 3.857 3.960 0.152 0.000 0.217 82 G HA3 -0.195 3.828 3.960 0.104 0.000 0.217 82 G C 1.304 176.291 174.900 0.145 0.000 1.150 82 G CA 1.657 46.823 45.100 0.111 0.000 0.776 82 G HN 0.326 8.507 8.290 -0.026 0.093 0.542 83 L N 1.119 122.347 121.223 0.009 0.000 2.056 83 L HA -0.242 4.076 4.340 -0.036 0.000 0.207 83 L C 2.177 179.041 176.870 -0.009 0.000 1.078 83 L CA 2.440 57.262 54.840 -0.030 0.000 0.749 83 L CB -0.681 41.311 42.059 -0.112 0.000 0.901 83 L HN -0.340 7.747 8.230 -0.074 0.098 0.433 84 R N 0.232 120.745 120.500 0.021 0.000 2.096 84 R HA -0.464 3.849 4.340 -0.045 0.000 0.229 84 R C 1.865 178.256 176.300 0.153 0.000 1.134 84 R CA 3.666 59.807 56.100 0.068 0.000 0.917 84 R CB -0.283 30.106 30.300 0.148 0.000 0.832 84 R HN -0.675 7.611 8.270 0.026 0.000 0.430 85 Y N -1.639 118.727 120.300 0.110 0.000 2.617 85 Y HA -0.346 4.291 4.550 0.145 0.000 0.284 85 Y C 0.162 176.130 175.900 0.114 0.000 1.162 85 Y CA 2.032 60.206 58.100 0.125 0.000 1.399 85 Y CB -0.194 38.324 38.460 0.097 0.000 0.962 85 Y HN -0.608 7.858 8.280 0.309 0.000 0.576 86 Y N -2.259 118.012 120.300 -0.049 0.000 2.519 86 Y HA -0.252 4.300 4.550 0.004 0.000 0.311 86 Y C 0.205 175.929 175.900 -0.293 0.000 1.207 86 Y CA 0.549 58.578 58.100 -0.119 0.000 1.289 86 Y CB -0.416 37.995 38.460 -0.082 0.000 1.059 86 Y HN -0.614 7.615 8.280 0.201 0.172 0.507 87 Y N -0.891 119.269 120.300 -0.234 0.000 2.487 87 Y HA -0.035 4.313 4.550 -0.338 0.000 0.339 87 Y C 0.152 175.850 175.900 -0.336 0.000 1.191 87 Y CA 0.315 58.222 58.100 -0.321 0.000 1.279 87 Y CB -2.184 36.081 38.460 -0.326 0.000 1.122 87 Y HN -0.379 7.725 8.280 -0.125 0.101 0.500 88 D N -1.179 119.036 120.400 -0.308 0.000 2.194 88 D HA -0.036 4.469 4.640 -0.225 0.000 0.204 88 D C -0.340 175.843 176.300 -0.195 0.000 0.964 88 D CA 2.043 55.880 54.000 -0.273 0.000 0.846 88 D CB 0.360 40.966 40.800 -0.323 0.000 0.962 88 D HN -0.520 7.440 8.370 -0.440 0.145 0.490 89 K N -1.655 118.607 120.400 -0.231 0.000 2.328 89 K HA 0.261 4.521 4.320 -0.100 0.000 0.246 89 K C -1.311 175.250 176.600 -0.065 0.000 0.955 89 K CA -1.220 54.980 56.287 -0.145 0.000 0.817 89 K CB 2.368 34.759 32.500 -0.183 0.000 1.208 89 K HN -0.746 7.298 8.250 -0.344 0.000 0.432 90 N N 2.008 120.695 118.700 -0.022 0.000 2.549 90 N HA -0.110 4.833 4.740 0.338 0.000 0.267 90 N C -0.969 174.503 175.510 -0.063 0.000 1.182 90 N CA 1.280 54.370 53.050 0.067 0.000 1.019 90 N CB -0.211 38.270 38.487 -0.011 0.000 1.380 90 N HN 0.364 8.712 8.380 -0.053 0.000 0.505 91 I N 2.572 123.129 120.570 -0.022 0.000 3.680 91 I HA 0.159 4.170 4.170 -0.265 0.000 0.261 91 I C -1.859 174.277 176.117 0.032 0.000 1.121 91 I CA -0.207 60.989 61.300 -0.173 0.000 1.429 91 I CB 2.911 40.633 38.000 -0.464 0.000 1.719 91 I HN -0.120 8.156 8.210 0.111 0.000 0.413 92 I N -1.276 119.332 120.570 0.064 0.000 2.447 92 I HA 0.218 4.233 4.170 -0.260 0.000 0.287 92 I C -2.447 173.609 176.117 -0.102 0.000 1.023 92 I CA -1.562 59.637 61.300 -0.168 0.000 1.083 92 I CB 1.400 39.161 38.000 -0.398 0.000 1.245 92 I HN -0.131 8.117 8.210 0.064 0.000 0.434 93 H N 7.887 126.816 119.070 -0.235 0.000 2.524 93 H HA 0.351 4.906 4.556 -0.000 0.000 0.353 93 H C -0.935 174.336 175.328 -0.096 0.000 1.136 93 H CA -1.391 54.636 56.048 -0.035 0.000 1.193 93 H CB 3.535 33.357 29.762 0.100 0.000 1.558 93 H HN -0.166 8.122 8.280 0.014 0.000 0.515 94 K N 2.502 122.923 120.400 0.034 0.000 2.118 94 K HA 0.068 4.230 4.320 -0.263 0.000 0.264 94 K C -0.315 176.254 176.600 -0.051 0.000 1.000 94 K CA -0.704 55.489 56.287 -0.157 0.000 0.929 94 K CB 0.702 33.017 32.500 -0.307 0.000 1.021 94 K HN -0.073 8.286 8.250 0.181 0.000 0.463 95 T N 3.498 117.993 114.554 -0.098 0.000 2.856 95 T HA 0.024 4.382 4.350 0.014 0.000 0.292 95 T C -0.155 174.516 174.700 -0.049 0.000 0.980 95 T CA 0.285 62.369 62.100 -0.027 0.000 1.091 95 T CB 0.744 69.615 68.868 0.006 0.000 0.936 95 T HN -0.248 7.881 8.240 -0.185 0.000 0.503 96 A N 5.954 128.760 122.820 -0.023 0.000 2.291 96 A HA 0.007 4.297 4.320 -0.050 0.000 0.220 96 A C 0.305 177.874 177.584 -0.025 0.000 1.262 96 A CA 0.916 52.933 52.037 -0.033 0.000 0.867 96 A CB -0.234 18.752 19.000 -0.024 0.000 0.888 96 A HN 0.274 8.421 8.150 -0.004 0.000 0.487 97 G N 0.697 109.487 108.800 -0.017 0.000 2.607 97 G HA2 -0.147 3.813 3.960 0.000 0.000 0.215 97 G HA3 -0.147 3.819 3.960 0.009 0.000 0.215 97 G C 0.226 175.118 174.900 -0.013 0.000 1.275 97 G CA 0.857 45.955 45.100 -0.004 0.000 0.842 97 G HN 0.209 8.369 8.290 -0.018 0.119 0.555 98 K N -1.378 119.012 120.400 -0.016 0.000 2.066 98 K HA 0.271 4.580 4.320 -0.018 0.000 0.261 98 K C -0.248 176.294 176.600 -0.096 0.000 0.992 98 K CA -1.052 55.223 56.287 -0.021 0.000 1.309 98 K CB 1.227 33.749 32.500 0.038 0.000 2.459 98 K HN -0.503 7.741 8.250 -0.011 0.000 0.942 99 R N -3.735 116.662 120.500 -0.171 0.000 2.350 99 R HA 0.085 4.261 4.340 -0.274 0.000 0.199 99 R C 0.208 176.269 176.300 -0.399 0.000 0.876 99 R CA 0.403 56.282 56.100 -0.369 0.000 1.062 99 R CB 1.151 31.108 30.300 -0.572 0.000 1.263 99 R HN 0.004 8.216 8.270 -0.097 0.000 0.641 100 Y N -3.041 117.296 120.300 0.060 0.000 2.462 100 Y HA 0.028 4.781 4.550 0.340 0.000 0.293 100 Y C -0.439 175.587 175.900 0.210 0.000 1.195 100 Y CA -1.013 57.179 58.100 0.154 0.000 1.276 100 Y CB -0.812 37.647 38.460 -0.002 0.000 1.082 100 Y HN -0.374 7.813 8.280 -0.156 0.000 0.514 101 V N -3.135 116.864 119.914 0.141 0.000 2.385 101 V HA 0.087 4.322 4.120 0.192 0.000 0.269 101 V C -1.304 174.810 176.094 0.032 0.000 1.043 101 V CA -0.914 61.462 62.300 0.126 0.000 0.906 101 V CB -0.865 30.987 31.823 0.049 0.000 0.995 101 V HN -0.658 7.432 8.190 0.003 0.102 0.467 102 Y N 7.990 128.379 120.300 0.148 0.000 2.528 102 Y HA 0.220 4.807 4.550 0.060 0.000 0.335 102 Y C -1.549 174.473 175.900 0.203 0.000 1.093 102 Y CA -0.011 58.178 58.100 0.149 0.000 1.134 102 Y CB 4.284 42.886 38.460 0.238 0.000 1.253 102 Y HN 0.639 9.218 8.280 0.499 0.000 0.478 103 R N -2.997 117.601 120.500 0.163 0.000 2.734 103 R HA 0.243 4.970 4.340 0.645 0.000 0.271 103 R C -2.571 173.735 176.300 0.010 0.000 1.021 103 R CA -0.736 55.555 56.100 0.318 0.000 0.893 103 R CB 4.503 34.950 30.300 0.246 0.000 1.244 103 R HN -0.193 8.041 8.270 -0.059 0.000 0.464 104 F N -1.152 119.012 119.950 0.355 0.000 2.599 104 F HA 0.412 5.030 4.527 0.152 0.000 0.311 104 F C -0.779 174.961 175.800 -0.101 0.000 1.076 104 F CA -1.379 56.714 58.000 0.155 0.000 0.937 104 F CB 2.964 42.104 39.000 0.233 0.000 1.282 104 F HN 0.187 9.037 8.300 0.917 0.000 0.460 105 V N 0.000 119.914 119.914 0.000 0.000 2.409 105 V HA 0.000 4.016 4.120 -0.174 0.000 0.244 105 V CA 0.000 62.208 62.300 -0.153 0.000 1.235 105 V CB 0.000 31.697 31.823 -0.211 0.000 1.184 105 V HN 0.000 8.221 8.190 0.051 0.000 0.556