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 4rnt_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI TATGASGNNF DATA SEQUENCE VEcT 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 A HA 0.000 4.320 4.320 0.000 0.000 0.244 1 A C 0.000 177.571 177.584 -0.021 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 2 c N 0.887 119.472 118.600 -0.024 0.000 2.431 2 c HA 0.603 5.168 4.570 -0.007 0.000 0.321 2 c C 0.800 174.871 174.090 -0.032 0.000 1.202 2 c CA -0.626 55.695 56.329 -0.014 0.000 1.398 2 c CB 1.051 43.555 42.510 -0.010 0.000 2.047 2 c HN 0.715 8.945 8.230 0.000 0.000 0.465 3 D N 0.571 120.957 120.400 -0.023 0.000 2.092 3 D HA -0.094 4.541 4.640 -0.007 0.000 0.193 3 D C -0.112 175.999 176.300 -0.315 0.000 0.994 3 D CA 2.004 55.904 54.000 -0.166 0.000 0.828 3 D CB 0.091 40.829 40.800 -0.104 0.000 0.963 3 D HN 0.684 9.054 8.370 0.000 0.000 0.450 4 Y N -1.170 119.170 120.300 0.066 0.000 2.446 4 Y HA 0.343 4.889 4.550 -0.007 0.000 0.345 4 Y C 0.300 176.252 175.900 0.086 0.000 0.984 4 Y CA -0.876 57.273 58.100 0.083 0.000 1.058 4 Y CB 2.308 40.842 38.460 0.124 0.000 1.220 4 Y HN -0.352 7.928 8.280 0.000 0.000 0.455 5 T N 1.682 116.354 114.554 0.197 0.000 2.815 5 T HA 0.457 4.803 4.350 -0.007 0.000 0.289 5 T C -1.236 173.538 174.700 0.123 0.000 1.000 5 T CA -0.447 61.713 62.100 0.099 0.000 0.958 5 T CB -0.140 68.742 68.868 0.023 0.000 0.944 5 T HN 0.750 8.990 8.240 0.000 0.000 0.442 6 c N 5.325 123.997 118.600 0.121 0.000 2.288 6 c HA 0.798 5.363 4.570 -0.007 0.000 0.328 6 c C 1.730 175.865 174.090 0.075 0.000 1.071 6 c CA 0.126 56.535 56.329 0.134 0.000 1.594 6 c CB -1.230 41.427 42.510 0.245 0.000 1.700 6 c HN 1.397 9.627 8.230 0.000 0.000 0.436 7 G N 3.311 112.146 108.800 0.058 0.000 2.609 7 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.288 7 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.288 7 G C 1.243 176.148 174.900 0.009 0.000 1.211 7 G CA 0.644 45.766 45.100 0.037 0.000 0.963 7 G HN 0.507 8.797 8.290 0.000 0.000 0.541 8 S N 1.857 117.555 115.700 -0.004 0.000 2.486 8 S HA 0.164 4.629 4.470 -0.007 0.000 0.220 8 S C 0.849 175.403 174.600 -0.076 0.000 1.011 8 S CA 0.347 58.528 58.200 -0.031 0.000 0.921 8 S CB -0.084 63.101 63.200 -0.025 0.000 0.785 8 S HN 0.637 8.947 8.310 0.000 0.000 0.517 9 N N 1.187 119.819 118.700 -0.113 0.000 2.518 9 N HA 0.140 4.876 4.740 -0.007 0.000 0.266 9 N C -0.802 174.494 175.510 -0.356 0.000 1.196 9 N CA 0.051 52.924 53.050 -0.295 0.000 0.947 9 N CB 0.765 39.043 38.487 -0.348 0.000 1.098 9 N HN 0.114 8.494 8.380 0.000 0.000 0.450 10 c N 3.718 122.049 118.600 -0.448 0.000 2.264 10 c HA 0.502 5.068 4.570 -0.007 0.000 0.322 10 c C -1.111 172.739 174.090 -0.399 0.000 1.210 10 c CA -0.604 55.540 56.329 -0.307 0.000 1.539 10 c CB -1.945 40.459 42.510 -0.175 0.000 2.167 10 c HN 0.582 8.812 8.230 0.000 0.000 0.463 11 Y N 3.630 123.979 120.300 0.081 0.000 2.409 11 Y HA 0.542 5.088 4.550 -0.006 0.000 0.343 11 Y C 0.687 176.674 175.900 0.145 0.000 0.973 11 Y CA -0.546 57.612 58.100 0.097 0.000 1.064 11 Y CB 1.745 40.256 38.460 0.085 0.000 1.207 11 Y HN 0.649 8.929 8.280 0.000 0.000 0.452 12 S N -0.086 115.782 115.700 0.281 0.000 2.654 12 S HA 0.251 4.717 4.470 -0.007 0.000 0.283 12 S C 0.733 175.468 174.600 0.225 0.000 1.180 12 S CA -0.624 57.693 58.200 0.194 0.000 1.021 12 S CB 1.626 64.893 63.200 0.111 0.000 1.018 12 S HN 0.670 8.980 8.310 0.000 0.000 0.532 13 S N 1.470 117.285 115.700 0.192 0.000 2.440 13 S HA -0.097 4.369 4.470 -0.007 0.000 0.240 13 S C 1.878 176.537 174.600 0.098 0.000 1.014 13 S CA 1.459 59.770 58.200 0.185 0.000 0.980 13 S CB -0.599 62.675 63.200 0.122 0.000 0.775 13 S HN 0.749 9.059 8.310 0.000 0.000 0.499 14 S N 1.493 117.242 115.700 0.082 0.000 2.387 14 S HA -0.066 4.400 4.470 -0.007 0.000 0.226 14 S C 1.465 176.095 174.600 0.050 0.000 1.026 14 S CA 0.796 59.027 58.200 0.052 0.000 0.972 14 S CB -0.303 62.926 63.200 0.049 0.000 0.814 14 S HN 0.485 8.795 8.310 0.000 0.000 0.477 15 D N 1.533 121.984 120.400 0.085 0.000 2.097 15 D HA -0.061 4.575 4.640 -0.007 0.000 0.195 15 D C 2.100 178.393 176.300 -0.012 0.000 0.989 15 D CA 0.869 54.919 54.000 0.083 0.000 0.827 15 D CB -0.565 40.362 40.800 0.211 0.000 0.966 15 D HN 0.183 8.553 8.370 0.000 0.000 0.456 16 V N 0.886 120.772 119.914 -0.045 0.000 2.343 16 V HA -0.214 3.902 4.120 -0.007 0.000 0.247 16 V C 2.610 178.649 176.094 -0.092 0.000 1.051 16 V CA 2.006 64.216 62.300 -0.150 0.000 1.036 16 V CB -0.499 31.186 31.823 -0.230 0.000 0.654 16 V HN 0.234 8.424 8.190 0.000 0.000 0.451 17 S N -0.760 114.912 115.700 -0.047 0.000 2.395 17 S HA -0.174 4.291 4.470 -0.007 0.000 0.225 17 S C 2.021 176.590 174.600 -0.050 0.000 1.027 17 S CA 1.943 60.109 58.200 -0.056 0.000 0.965 17 S CB -0.346 62.833 63.200 -0.034 0.000 0.812 17 S HN 0.629 8.939 8.310 0.000 0.000 0.482 18 T N 2.245 116.789 114.554 -0.016 0.000 2.708 18 T HA 0.074 4.420 4.350 -0.007 0.000 0.266 18 T C 2.152 176.866 174.700 0.023 0.000 1.037 18 T CA 1.408 63.511 62.100 0.004 0.000 1.146 18 T CB -0.800 68.086 68.868 0.030 0.000 0.865 18 T HN 0.574 8.814 8.240 0.000 0.000 0.435 19 A N 1.048 123.898 122.820 0.051 0.000 1.898 19 A HA -0.146 4.170 4.320 -0.007 0.000 0.216 19 A C 2.278 179.900 177.584 0.063 0.000 1.181 19 A CA 1.768 53.913 52.037 0.180 0.000 0.620 19 A CB -0.694 18.378 19.000 0.120 0.000 0.819 19 A HN 0.549 8.699 8.150 0.000 0.000 0.442 20 Q N -0.621 119.137 119.800 -0.070 0.000 2.046 20 Q HA -0.098 4.237 4.340 -0.007 0.000 0.200 20 Q C 2.249 178.010 176.000 -0.399 0.000 0.975 20 Q CA 1.450 57.115 55.803 -0.230 0.000 0.836 20 Q CB -0.331 28.290 28.738 -0.196 0.000 0.896 20 Q HN 0.595 8.865 8.270 0.000 0.000 0.428 21 A N 0.904 123.568 122.820 -0.259 0.000 1.883 21 A HA -0.172 4.144 4.320 -0.007 0.000 0.217 21 A C 2.301 179.722 177.584 -0.271 0.000 1.186 21 A CA 1.824 53.726 52.037 -0.225 0.000 0.624 21 A CB -1.086 17.835 19.000 -0.133 0.000 0.822 21 A HN 0.562 8.712 8.150 0.000 0.000 0.444 22 A N -0.485 122.159 122.820 -0.293 0.000 1.908 22 A HA 0.068 4.384 4.320 -0.007 0.000 0.218 22 A C 2.408 179.534 177.584 -0.765 0.000 1.181 22 A CA 2.173 53.988 52.037 -0.370 0.000 0.627 22 A CB -1.477 17.435 19.000 -0.148 0.000 0.818 22 A HN 0.743 8.893 8.150 0.000 0.000 0.445 23 G N -1.721 106.363 108.800 -1.193 0.000 2.524 23 G HA2 -0.277 3.679 3.960 -0.007 0.000 0.215 23 G HA3 -0.277 3.679 3.960 -0.007 0.000 0.215 23 G C 1.590 176.023 174.900 -0.778 0.000 1.239 23 G CA 1.228 45.412 45.100 -1.526 0.000 0.798 23 G HN 0.573 8.863 8.290 0.000 0.000 0.557 24 Y N 1.779 121.451 120.300 -1.047 0.000 2.224 24 Y HA -0.102 4.443 4.550 -0.010 0.000 0.289 24 Y C 2.846 178.522 175.900 -0.374 0.000 1.146 24 Y CA 2.322 59.947 58.100 -0.791 0.000 1.182 24 Y CB -0.004 37.932 38.460 -0.873 0.000 0.983 24 Y HN 0.209 8.489 8.280 0.000 0.000 0.524 25 K N 0.432 120.633 120.400 -0.333 0.000 2.057 25 K HA -0.194 4.121 4.320 -0.007 0.000 0.207 25 K C 1.891 178.311 176.600 -0.300 0.000 1.049 25 K CA 1.878 57.998 56.287 -0.278 0.000 0.931 25 K CB -0.483 31.909 32.500 -0.180 0.000 0.714 25 K HN 0.474 8.724 8.250 0.000 0.000 0.440 26 L N 0.642 121.688 121.223 -0.296 0.000 2.027 26 L HA -0.196 4.140 4.340 -0.007 0.000 0.206 26 L C 3.002 179.758 176.870 -0.189 0.000 1.074 26 L CA 1.589 56.309 54.840 -0.198 0.000 0.745 26 L CB -0.835 41.123 42.059 -0.168 0.000 0.898 26 L HN 0.453 8.683 8.230 0.000 0.000 0.433 27 H N 1.296 120.195 119.070 -0.285 0.000 2.319 27 H HA -0.218 4.335 4.556 -0.005 0.000 0.297 27 H C 1.824 176.933 175.328 -0.365 0.000 1.097 27 H CA 2.288 58.159 56.048 -0.296 0.000 1.285 27 H CB 0.121 29.689 29.762 -0.323 0.000 1.368 27 H HN 0.487 8.767 8.280 0.000 0.000 0.495 28 E N 0.083 119.898 120.200 -0.642 0.000 2.338 28 E HA -0.108 4.237 4.350 -0.007 0.000 0.197 28 E C 1.006 177.400 176.600 -0.344 0.000 1.007 28 E CA 1.102 57.166 56.400 -0.559 0.000 0.849 28 E CB 0.081 29.492 29.700 -0.482 0.000 0.774 28 E HN 0.493 8.853 8.360 0.000 0.000 0.506 29 D N -0.234 120.000 120.400 -0.276 0.000 2.349 29 D HA 0.108 4.743 4.640 -0.007 0.000 0.214 29 D C 0.930 177.141 176.300 -0.148 0.000 1.063 29 D CA 0.659 54.553 54.000 -0.177 0.000 0.847 29 D CB 0.458 41.176 40.800 -0.136 0.000 0.933 29 D HN 0.251 8.621 8.370 0.000 0.000 0.513 30 G N 1.101 109.793 108.800 -0.179 0.000 2.249 30 G HA2 -0.327 3.628 3.960 -0.007 0.000 0.273 30 G HA3 -0.327 3.628 3.960 -0.007 0.000 0.273 30 G C 0.185 175.052 174.900 -0.056 0.000 1.036 30 G CA 0.496 45.523 45.100 -0.121 0.000 0.824 30 G HN 0.356 8.646 8.290 0.000 0.000 0.504 31 E N -1.341 118.830 120.200 -0.049 0.000 2.339 31 E HA 0.838 5.184 4.350 -0.007 0.000 0.262 31 E C -0.015 176.622 176.600 0.062 0.000 0.934 31 E CA -0.424 55.979 56.400 0.006 0.000 0.802 31 E CB 1.907 31.600 29.700 -0.011 0.000 1.275 31 E HN 0.112 8.472 8.360 0.000 0.000 0.427 32 T N -0.029 114.590 114.554 0.108 0.000 2.821 32 T HA 0.507 4.853 4.350 -0.007 0.000 0.306 32 T C -1.851 172.986 174.700 0.228 0.000 1.313 32 T CA -0.511 61.709 62.100 0.200 0.000 1.012 32 T CB 1.660 70.632 68.868 0.174 0.000 1.298 32 T HN 0.177 8.417 8.240 0.000 0.000 0.502 33 V N 1.304 121.424 119.914 0.343 0.000 2.841 33 V HA 0.857 4.973 4.120 -0.007 0.000 0.310 33 V C 0.055 176.339 176.094 0.316 0.000 1.090 33 V CA 0.959 63.430 62.300 0.284 0.000 0.930 33 V CB 1.156 33.166 31.823 0.313 0.000 1.014 33 V HN 1.510 9.700 8.190 0.000 0.000 0.425 34 G N 4.342 113.254 108.800 0.187 0.000 2.795 34 G HA2 -0.165 3.791 3.960 -0.007 0.000 0.664 34 G HA3 -0.165 3.791 3.960 -0.007 0.000 0.664 34 G C 0.666 175.682 174.900 0.194 0.000 1.381 34 G CA 0.024 45.247 45.100 0.204 0.000 0.853 34 G HN 1.575 9.865 8.290 0.000 0.000 0.545 35 S N -0.123 115.679 115.700 0.171 0.000 2.402 35 S HA -0.194 4.272 4.470 -0.007 0.000 0.233 35 S C 1.712 176.383 174.600 0.118 0.000 1.030 35 S CA 1.839 60.116 58.200 0.130 0.000 1.003 35 S CB -0.125 63.146 63.200 0.119 0.000 0.813 35 S HN 0.893 9.203 8.310 0.000 0.000 0.477 36 N N 0.832 119.624 118.700 0.153 0.000 2.214 36 N HA 0.152 4.888 4.740 -0.007 0.000 0.214 36 N C -0.949 174.546 175.510 -0.025 0.000 1.132 36 N CA -0.070 53.009 53.050 0.049 0.000 0.856 36 N CB -0.246 38.289 38.487 0.081 0.000 1.020 36 N HN 0.124 8.504 8.380 0.000 0.000 0.509 37 S N 0.790 116.550 115.700 0.101 0.000 3.371 37 S HA -0.240 4.226 4.470 -0.007 0.000 0.353 37 S C -0.715 173.974 174.600 0.149 0.000 0.849 37 S CA 0.472 58.767 58.200 0.158 0.000 1.356 37 S CB -1.527 61.749 63.200 0.126 0.000 1.217 37 S HN 0.318 8.628 8.310 0.000 0.000 0.559 38 Y N 2.814 123.308 120.300 0.324 0.000 2.376 38 Y HA 0.540 5.085 4.550 -0.008 0.000 0.325 38 Y C -1.602 174.607 175.900 0.515 0.000 1.199 38 Y CA -2.158 56.121 58.100 0.299 0.000 1.206 38 Y CB 0.823 39.357 38.460 0.123 0.000 1.229 38 Y HN 0.232 8.512 8.280 0.000 0.000 0.480 39 P HA 0.196 4.616 4.420 0.000 0.000 0.276 39 P C -1.266 176.261 177.300 0.379 0.000 1.252 39 P CA 0.027 63.484 63.100 0.595 0.000 0.802 39 P CB 1.327 33.356 31.700 0.549 0.000 1.035 40 H N -2.354 116.949 119.070 0.389 0.000 2.990 40 H HA 0.481 5.032 4.556 -0.008 0.000 0.343 40 H C -0.487 175.015 175.328 0.290 0.000 1.270 40 H CA -1.216 55.000 56.048 0.279 0.000 1.118 40 H CB 0.315 30.130 29.762 0.088 0.000 1.861 40 H HN 0.033 8.313 8.280 0.000 0.000 0.544 41 K N 0.968 121.627 120.400 0.432 0.000 2.489 41 K HA 0.009 4.325 4.320 -0.007 0.000 0.278 41 K C -1.038 175.678 176.600 0.192 0.000 1.000 41 K CA 0.159 56.507 56.287 0.101 0.000 1.012 41 K CB 0.096 32.588 32.500 -0.013 0.000 0.903 41 K HN 0.757 9.007 8.250 0.000 0.000 0.485 42 Y N 2.830 123.111 120.300 -0.031 0.000 2.330 42 Y HA 0.104 4.649 4.550 -0.008 0.000 0.336 42 Y C 0.854 176.778 175.900 0.040 0.000 1.036 42 Y CA 0.081 58.219 58.100 0.062 0.000 1.125 42 Y CB 0.918 39.405 38.460 0.044 0.000 1.194 42 Y HN 0.660 8.940 8.280 0.000 0.000 0.469 43 N N 2.544 120.700 118.700 -0.906 0.000 2.368 43 N HA -0.036 4.699 4.740 -0.007 0.000 0.178 43 N C -0.410 174.547 175.510 -0.921 0.000 1.021 43 N CA 0.579 53.157 53.050 -0.786 0.000 0.875 43 N CB 0.120 38.253 38.487 -0.590 0.000 1.020 43 N HN 0.709 9.089 8.380 0.000 0.000 0.433 44 N N -1.242 116.861 118.700 -0.995 0.000 2.929 44 N HA -0.165 4.571 4.740 -0.007 0.000 0.246 44 N C -0.911 174.376 175.510 -0.373 0.000 1.111 44 N CA 0.140 52.983 53.050 -0.346 0.000 0.679 44 N CB -1.650 36.817 38.487 -0.034 0.000 1.008 44 N HN 0.298 8.678 8.380 0.000 0.000 0.559 45 Y N -0.227 119.945 120.300 -0.214 0.000 2.523 45 Y HA 0.176 4.722 4.550 -0.007 0.000 0.279 45 Y C 1.763 177.535 175.900 -0.213 0.000 1.139 45 Y CA 0.463 58.464 58.100 -0.166 0.000 1.296 45 Y CB 0.441 38.830 38.460 -0.119 0.000 1.045 45 Y HN 0.196 8.476 8.280 0.000 0.000 0.538 46 E N -0.482 119.586 120.200 -0.221 0.000 2.158 46 E HA 0.117 4.463 4.350 -0.007 0.000 0.191 46 E C 1.760 178.036 176.600 -0.541 0.000 0.982 46 E CA 0.840 56.931 56.400 -0.515 0.000 0.823 46 E CB -0.401 28.637 29.700 -1.104 0.000 0.766 46 E HN 0.257 8.617 8.360 0.000 0.000 0.468 47 G N 0.884 109.398 108.800 -0.475 0.000 2.248 47 G HA2 -0.260 3.695 3.960 -0.007 0.000 0.263 47 G HA3 -0.260 3.695 3.960 -0.007 0.000 0.263 47 G C -0.378 174.344 174.900 -0.297 0.000 1.082 47 G CA -0.292 44.629 45.100 -0.298 0.000 0.863 47 G HN 0.066 8.356 8.290 0.000 0.000 0.495 48 F N 0.162 119.916 119.950 -0.326 0.000 2.563 48 F HA 0.271 4.793 4.527 -0.008 0.000 0.363 48 F C 1.251 176.790 175.800 -0.435 0.000 1.123 48 F CA -0.479 57.222 58.000 -0.498 0.000 1.307 48 F CB 0.525 38.879 39.000 -1.076 0.000 1.115 48 F HN 0.112 8.412 8.300 0.000 0.000 0.592 49 D N 2.612 123.005 120.400 -0.011 0.000 2.845 49 D HA 0.125 4.761 4.640 -0.007 0.000 0.235 49 D C -0.742 175.627 176.300 0.116 0.000 1.158 49 D CA 0.007 54.022 54.000 0.024 0.000 0.990 49 D CB -0.613 40.215 40.800 0.047 0.000 1.094 49 D HN 0.048 8.418 8.370 0.000 0.000 0.486 50 F N 0.722 120.701 119.950 0.049 0.000 2.502 50 F HA 0.073 4.597 4.527 -0.006 0.000 0.371 50 F C 1.853 177.693 175.800 0.067 0.000 1.083 50 F CA -1.034 56.960 58.000 -0.011 0.000 1.174 50 F CB 0.436 39.328 39.000 -0.180 0.000 1.096 50 F HN 0.081 8.381 8.300 0.000 0.000 0.545 51 S N 0.636 116.480 115.700 0.241 0.000 2.593 51 S HA 0.138 4.604 4.470 -0.007 0.000 0.217 51 S C 0.483 175.183 174.600 0.167 0.000 0.966 51 S CA -0.240 58.065 58.200 0.175 0.000 0.914 51 S CB -0.225 63.045 63.200 0.116 0.000 0.776 51 S HN 0.287 8.597 8.310 0.000 0.000 0.523 52 V N 3.226 123.258 119.914 0.197 0.000 2.743 52 V HA 0.448 4.564 4.120 -0.007 0.000 0.301 52 V C 0.529 176.786 176.094 0.271 0.000 1.057 52 V CA -0.631 61.776 62.300 0.177 0.000 1.006 52 V CB 1.661 33.558 31.823 0.124 0.000 1.024 52 V HN 0.635 8.825 8.190 0.000 0.000 0.473 53 S N 3.529 119.325 115.700 0.159 0.000 2.593 53 S HA 0.369 4.834 4.470 -0.007 0.000 0.269 53 S C 0.161 174.681 174.600 -0.133 0.000 1.334 53 S CA -0.197 58.043 58.200 0.067 0.000 1.015 53 S CB 1.062 64.270 63.200 0.013 0.000 0.912 53 S HN 1.075 9.385 8.310 0.000 0.000 0.541 54 S N 1.083 116.546 115.700 -0.395 0.000 2.693 54 S HA 0.625 5.090 4.470 -0.007 0.000 0.276 54 S C -2.543 171.819 174.600 -0.398 0.000 1.192 54 S CA -1.253 56.400 58.200 -0.911 0.000 0.994 54 S CB -0.088 62.650 63.200 -0.770 0.000 1.012 54 S HN 0.722 9.032 8.310 0.000 0.000 0.550 55 P HA 0.305 4.725 4.420 0.000 0.000 0.276 55 P C -1.406 175.503 177.300 -0.653 0.000 1.244 55 P CA -0.325 62.448 63.100 -0.544 0.000 0.801 55 P CB 0.129 31.607 31.700 -0.370 0.000 1.006 56 Y N 0.266 120.358 120.300 -0.345 0.000 2.387 56 Y HA 0.448 4.993 4.550 -0.007 0.000 0.330 56 Y C 0.281 175.746 175.900 -0.725 0.000 1.133 56 Y CA -0.154 57.737 58.100 -0.349 0.000 1.152 56 Y CB 0.991 39.475 38.460 0.039 0.000 1.215 56 Y HN 0.287 8.567 8.280 0.000 0.000 0.466 57 Y N 0.030 120.188 120.300 -0.237 0.000 2.536 57 Y HA 0.475 5.022 4.550 -0.005 0.000 0.347 57 Y C -0.334 175.270 175.900 -0.494 0.000 1.000 57 Y CA -1.463 56.374 58.100 -0.438 0.000 1.051 57 Y CB 2.039 39.989 38.460 -0.849 0.000 1.259 57 Y HN 0.554 8.834 8.280 0.000 0.000 0.468 58 E N 1.777 121.946 120.200 -0.050 0.000 2.256 58 E HA 0.381 4.726 4.350 -0.007 0.000 0.267 58 E C -1.754 174.944 176.600 0.165 0.000 0.892 58 E CA -0.917 55.455 56.400 -0.047 0.000 0.775 58 E CB 3.084 32.778 29.700 -0.011 0.000 1.207 58 E HN 0.715 9.075 8.360 0.000 0.000 0.420 59 W N 3.245 124.466 121.300 -0.132 0.000 3.097 59 W HA 0.348 5.006 4.660 -0.003 0.000 0.335 59 W C -3.132 173.185 176.519 -0.337 0.000 1.114 59 W CA -2.228 55.038 57.345 -0.131 0.000 1.231 59 W CB 2.058 31.630 29.460 0.188 0.000 1.388 59 W HN 0.395 8.575 8.180 0.000 0.000 0.485 60 P HA 0.105 4.525 4.420 0.000 0.000 0.266 60 P C -0.641 176.196 177.300 -0.771 0.000 1.195 60 P CA 0.568 63.035 63.100 -1.055 0.000 0.768 60 P CB 0.915 31.673 31.700 -1.570 0.000 0.838 61 I N 3.662 123.954 120.570 -0.464 0.000 2.436 61 I HA 0.334 4.499 4.170 -0.007 0.000 0.289 61 I C -1.251 174.736 176.117 -0.216 0.000 1.010 61 I CA -0.844 60.242 61.300 -0.356 0.000 1.098 61 I CB 0.750 38.419 38.000 -0.552 0.000 1.266 61 I HN 0.107 8.317 8.210 0.000 0.000 0.434 62 L N 6.490 127.664 121.223 -0.083 0.000 2.317 62 L HA 0.393 4.728 4.340 -0.007 0.000 0.281 62 L C 1.400 178.409 176.870 0.231 0.000 1.024 62 L CA -0.518 54.360 54.840 0.064 0.000 0.810 62 L CB 1.959 44.040 42.059 0.035 0.000 1.240 62 L HN 0.746 8.976 8.230 0.000 0.000 0.427 63 S N -0.418 115.412 115.700 0.217 0.000 2.469 63 S HA -0.156 4.310 4.470 -0.007 0.000 0.238 63 S C 1.694 176.344 174.600 0.083 0.000 0.998 63 S CA 1.053 59.343 58.200 0.150 0.000 0.957 63 S CB -0.252 62.973 63.200 0.042 0.000 0.764 63 S HN 0.809 9.119 8.310 0.000 0.000 0.514 64 S N 0.511 116.261 115.700 0.083 0.000 2.461 64 S HA 0.372 4.837 4.470 -0.007 0.000 0.228 64 S C 1.779 176.421 174.600 0.070 0.000 1.005 64 S CA 0.639 58.873 58.200 0.056 0.000 0.942 64 S CB -0.843 62.384 63.200 0.045 0.000 0.776 64 S HN 1.543 9.853 8.310 0.000 0.000 0.514 65 G N 0.596 109.458 108.800 0.103 0.000 2.176 65 G HA2 -0.166 3.790 3.960 -0.007 0.000 0.232 65 G HA3 -0.166 3.790 3.960 -0.007 0.000 0.232 65 G C -0.450 174.497 174.900 0.079 0.000 0.986 65 G CA 0.069 45.228 45.100 0.099 0.000 0.643 65 G HN 0.531 8.821 8.290 0.000 0.000 0.522 66 D N -0.275 120.167 120.400 0.071 0.000 2.294 66 D HA 0.559 5.195 4.640 -0.007 0.000 0.250 66 D C 0.550 176.899 176.300 0.082 0.000 1.058 66 D CA -0.310 53.728 54.000 0.064 0.000 0.950 66 D CB 1.800 42.628 40.800 0.046 0.000 1.158 66 D HN 0.084 8.454 8.370 0.000 0.000 0.453 67 V N 2.533 122.509 119.914 0.102 0.000 2.461 67 V HA 0.027 4.143 4.120 -0.007 0.000 0.275 67 V C -0.114 176.082 176.094 0.170 0.000 1.047 67 V CA -0.615 61.793 62.300 0.180 0.000 0.955 67 V CB 0.389 32.331 31.823 0.198 0.000 0.988 67 V HN 0.428 8.618 8.190 0.000 0.000 0.471 68 Y N 4.752 125.037 120.300 -0.025 0.000 2.721 68 Y HA 0.080 4.625 4.550 -0.008 0.000 0.329 68 Y C 1.282 177.186 175.900 0.006 0.000 1.211 68 Y CA 1.016 58.984 58.100 -0.220 0.000 1.512 68 Y CB 0.842 38.841 38.460 -0.769 0.000 1.249 68 Y HN 0.746 9.026 8.280 0.000 0.000 0.549 69 S N 3.439 118.806 115.700 -0.555 0.000 2.952 69 S HA 0.601 5.066 4.470 -0.007 0.000 0.251 69 S C 0.166 174.456 174.600 -0.517 0.000 1.021 69 S CA -0.066 57.921 58.200 -0.356 0.000 1.067 69 S CB 0.008 63.122 63.200 -0.143 0.000 1.002 69 S HN 1.529 9.839 8.310 0.000 0.000 0.574 70 G N -0.522 107.625 108.800 -1.089 0.000 2.497 70 G HA2 0.464 4.420 3.960 -0.007 0.000 0.686 70 G HA3 0.464 4.420 3.960 -0.007 0.000 0.686 70 G C 0.147 174.807 174.900 -0.400 0.000 1.288 70 G CA -0.234 44.533 45.100 -0.555 0.000 0.899 70 G HN 1.994 10.284 8.290 0.000 0.000 0.608 71 G N -1.040 107.740 108.800 -0.034 0.000 2.587 71 G HA2 0.307 4.262 3.960 -0.007 0.000 0.212 71 G HA3 0.307 4.262 3.960 -0.007 0.000 0.212 71 G C 0.634 175.667 174.900 0.221 0.000 1.327 71 G CA 0.871 46.012 45.100 0.067 0.000 0.898 71 G HN 2.392 10.682 8.290 0.000 0.000 0.551 72 S N 1.622 117.409 115.700 0.146 0.000 2.670 72 S HA 0.348 4.813 4.470 -0.007 0.000 0.308 72 S C 0.085 174.781 174.600 0.159 0.000 1.232 72 S CA 0.260 58.541 58.200 0.134 0.000 1.126 72 S CB 0.606 63.851 63.200 0.076 0.000 0.897 72 S HN 0.568 8.878 8.310 0.000 0.000 0.508 73 P HA 0.177 4.597 4.420 0.000 0.000 0.221 73 P C 0.929 178.068 177.300 -0.268 0.000 1.150 73 P CA 1.084 63.987 63.100 -0.328 0.000 0.800 73 P CB -0.621 30.848 31.700 -0.385 0.000 0.787 74 G N -0.472 108.273 108.800 -0.092 0.000 2.756 74 G HA2 0.005 3.960 3.960 -0.007 0.000 0.678 74 G HA3 0.005 3.960 3.960 -0.007 0.000 0.678 74 G C 0.614 175.492 174.900 -0.036 0.000 1.349 74 G CA -0.307 44.759 45.100 -0.057 0.000 0.847 74 G HN 0.332 8.622 8.290 0.000 0.000 0.548 75 A N -0.514 122.314 122.820 0.014 0.000 2.267 75 A HA 0.469 4.784 4.320 -0.007 0.000 0.213 75 A C 0.668 178.329 177.584 0.128 0.000 1.192 75 A CA 1.403 53.482 52.037 0.070 0.000 0.851 75 A CB 0.111 19.154 19.000 0.071 0.000 0.881 75 A HN 0.633 8.783 8.150 0.000 0.000 0.494 76 D N 0.398 120.827 120.400 0.048 0.000 2.175 76 D HA 0.594 5.230 4.640 -0.007 0.000 0.248 76 D C 0.170 176.372 176.300 -0.163 0.000 1.047 76 D CA 0.042 54.041 54.000 -0.001 0.000 0.883 76 D CB 1.011 41.843 40.800 0.054 0.000 1.180 76 D HN 0.007 8.377 8.370 0.000 0.000 0.438 77 R N 0.343 120.702 120.500 -0.235 0.000 2.817 77 R HA 0.617 4.952 4.340 -0.007 0.000 0.268 77 R C -1.141 174.956 176.300 -0.338 0.000 1.027 77 R CA -0.970 54.931 56.100 -0.331 0.000 0.928 77 R CB 1.441 31.495 30.300 -0.410 0.000 1.228 77 R HN 0.214 8.484 8.270 0.000 0.000 0.469 78 V N 1.142 120.913 119.914 -0.238 0.000 2.667 78 V HA 0.545 4.660 4.120 -0.007 0.000 0.308 78 V C -0.640 175.350 176.094 -0.174 0.000 1.048 78 V CA -0.661 61.526 62.300 -0.188 0.000 0.928 78 V CB 2.259 34.053 31.823 -0.048 0.000 1.004 78 V HN 0.396 8.586 8.190 0.000 0.000 0.444 79 V N 6.051 125.796 119.914 -0.282 0.000 2.483 79 V HA 0.610 4.725 4.120 -0.007 0.000 0.297 79 V C -0.676 175.284 176.094 -0.223 0.000 1.027 79 V CA -0.580 61.478 62.300 -0.403 0.000 0.855 79 V CB 1.242 32.650 31.823 -0.692 0.000 0.995 79 V HN 0.763 8.953 8.190 0.000 0.000 0.424 80 F N 2.768 122.687 119.950 -0.051 0.000 2.613 80 F HA 0.872 5.395 4.527 -0.007 0.000 0.314 80 F C -0.223 175.687 175.800 0.183 0.000 1.075 80 F CA -0.956 57.046 58.000 0.004 0.000 0.945 80 F CB 1.468 40.458 39.000 -0.016 0.000 1.310 80 F HN 0.497 8.797 8.300 0.000 0.000 0.467 81 N N -0.061 118.866 118.700 0.379 0.000 2.717 81 N HA 0.259 4.994 4.740 -0.007 0.000 0.314 81 N C 0.157 175.936 175.510 0.447 0.000 1.324 81 N CA -0.396 52.850 53.050 0.326 0.000 0.902 81 N CB 0.143 38.737 38.487 0.178 0.000 1.126 81 N HN 0.822 9.202 8.380 0.000 0.000 0.579 82 E N -1.440 118.967 120.200 0.345 0.000 2.274 82 E HA 0.019 4.365 4.350 -0.007 0.000 0.194 82 E C 0.248 177.041 176.600 0.322 0.000 0.996 82 E CA 0.648 57.279 56.400 0.386 0.000 0.840 82 E CB -0.289 29.599 29.700 0.313 0.000 0.772 82 E HN 0.581 8.941 8.360 0.000 0.000 0.491 83 N N 0.660 119.453 118.700 0.156 0.000 2.336 83 N HA -0.017 4.718 4.740 -0.007 0.000 0.189 83 N C -0.168 175.241 175.510 -0.168 0.000 1.113 83 N CA 0.013 53.080 53.050 0.028 0.000 0.858 83 N CB 0.360 38.860 38.487 0.023 0.000 0.970 83 N HN -0.032 8.348 8.380 0.000 0.000 0.471 84 N N 1.494 120.035 118.700 -0.264 0.000 2.756 84 N HA -0.199 4.536 4.740 -0.007 0.000 0.248 84 N C -1.359 174.000 175.510 -0.252 0.000 1.062 84 N CA 0.570 53.283 53.050 -0.561 0.000 0.696 84 N CB -1.173 36.577 38.487 -1.229 0.000 0.946 84 N HN 0.443 8.823 8.380 0.000 0.000 0.548 85 Q N 0.260 120.022 119.800 -0.064 0.000 2.256 85 Q HA 0.390 4.725 4.340 -0.007 0.000 0.257 85 Q C -0.018 175.977 176.000 -0.007 0.000 0.936 85 Q CA -1.044 54.737 55.803 -0.037 0.000 0.903 85 Q CB 1.496 30.234 28.738 -0.001 0.000 1.263 85 Q HN 0.337 8.607 8.270 0.000 0.000 0.440 86 L N 2.336 123.530 121.223 -0.048 0.000 2.562 86 L HA 0.061 4.396 4.340 -0.007 0.000 0.271 86 L C 0.545 177.316 176.870 -0.165 0.000 1.167 86 L CA 0.760 55.551 54.840 -0.082 0.000 0.917 86 L CB 0.400 42.405 42.059 -0.090 0.000 1.187 86 L HN 0.858 9.088 8.230 0.000 0.000 0.482 87 A N 3.889 126.508 122.820 -0.335 0.000 1.903 87 A HA 0.590 4.906 4.320 -0.007 0.000 0.213 87 A C 1.011 178.122 177.584 -0.788 0.000 1.185 87 A CA 0.968 52.582 52.037 -0.705 0.000 0.628 87 A CB -0.529 17.725 19.000 -1.244 0.000 0.830 87 A HN 1.063 9.213 8.150 0.000 0.000 0.446 88 G N -2.769 105.607 108.800 -0.705 0.000 2.316 88 G HA2 0.428 4.383 3.960 -0.007 0.000 0.296 88 G HA3 0.428 4.383 3.960 -0.007 0.000 0.296 88 G C -1.657 172.978 174.900 -0.442 0.000 1.399 88 G CA -0.093 44.747 45.100 -0.434 0.000 0.833 88 G HN 0.560 8.850 8.290 0.000 0.000 0.565 89 V N 1.257 120.963 119.914 -0.347 0.000 2.347 89 V HA 0.648 4.764 4.120 -0.007 0.000 0.280 89 V C 0.554 176.484 176.094 -0.273 0.000 1.021 89 V CA -0.518 61.552 62.300 -0.383 0.000 0.847 89 V CB 0.639 32.095 31.823 -0.612 0.000 0.990 89 V HN 0.868 9.058 8.190 0.000 0.000 0.444 90 I N 1.638 122.016 120.570 -0.319 0.000 2.797 90 I HA 0.947 5.112 4.170 -0.007 0.000 0.307 90 I C -0.347 175.720 176.117 -0.083 0.000 1.033 90 I CA -0.405 60.741 61.300 -0.256 0.000 1.071 90 I CB 2.577 40.302 38.000 -0.458 0.000 1.255 90 I HN 0.531 8.741 8.210 0.000 0.000 0.445 91 T N 1.812 116.460 114.554 0.157 0.000 2.916 91 T HA 0.629 4.975 4.350 -0.007 0.000 0.305 91 T C 0.419 175.411 174.700 0.486 0.000 1.119 91 T CA 0.050 62.329 62.100 0.298 0.000 1.008 91 T CB 1.850 70.815 68.868 0.162 0.000 1.129 91 T HN 0.860 9.100 8.240 0.000 0.000 0.480 92 A N 2.220 125.251 122.820 0.352 0.000 2.119 92 A HA 0.223 4.539 4.320 -0.007 0.000 0.216 92 A C 1.163 178.767 177.584 0.033 0.000 1.152 92 A CA 0.649 52.695 52.037 0.016 0.000 0.708 92 A CB -0.567 18.357 19.000 -0.128 0.000 0.805 92 A HN 0.784 8.934 8.150 0.000 0.000 0.460 93 T N 1.018 115.623 114.554 0.085 0.000 2.754 93 T HA 0.415 4.760 4.350 -0.007 0.000 0.282 93 T C 1.160 175.903 174.700 0.071 0.000 0.923 93 T CA 0.890 63.029 62.100 0.066 0.000 1.164 93 T CB 0.108 69.015 68.868 0.064 0.000 0.873 93 T HN 1.293 9.533 8.240 0.000 0.000 0.537 94 G N 1.968 110.797 108.800 0.048 0.000 2.131 94 G HA2 0.033 3.988 3.960 -0.007 0.000 0.223 94 G HA3 0.033 3.988 3.960 -0.007 0.000 0.223 94 G C 0.115 175.045 174.900 0.051 0.000 0.990 94 G CA -0.219 44.909 45.100 0.047 0.000 0.671 94 G HN 1.098 9.388 8.290 0.000 0.000 0.521 95 A N -0.200 122.646 122.820 0.044 0.000 2.313 95 A HA 0.902 5.217 4.320 -0.007 0.000 0.323 95 A C 0.748 178.338 177.584 0.009 0.000 1.133 95 A CA 0.530 52.593 52.037 0.043 0.000 0.847 95 A CB 1.039 20.069 19.000 0.049 0.000 1.308 95 A HN 1.741 9.891 8.150 0.000 0.000 0.475 96 S N 0.358 116.060 115.700 0.005 0.000 2.681 96 S HA 0.536 5.001 4.470 -0.007 0.000 0.313 96 S C 0.807 175.388 174.600 -0.032 0.000 1.137 96 S CA 0.316 58.508 58.200 -0.013 0.000 1.045 96 S CB -0.604 62.590 63.200 -0.009 0.000 1.208 96 S HN 2.590 10.900 8.310 0.000 0.000 0.523 97 G N 4.170 112.943 108.800 -0.045 0.000 2.936 97 G HA2 -0.324 3.632 3.960 -0.007 0.000 0.237 97 G HA3 -0.324 3.632 3.960 -0.007 0.000 0.237 97 G C 0.517 175.360 174.900 -0.096 0.000 1.403 97 G CA 0.030 45.095 45.100 -0.060 0.000 1.011 97 G HN 0.854 9.144 8.290 0.000 0.000 0.568 98 N N 1.046 119.680 118.700 -0.110 0.000 2.398 98 N HA 0.043 4.779 4.740 -0.007 0.000 0.188 98 N C 0.729 176.129 175.510 -0.184 0.000 1.122 98 N CA 0.681 53.633 53.050 -0.163 0.000 0.866 98 N CB -0.100 38.326 38.487 -0.102 0.000 0.970 98 N HN 0.610 8.990 8.380 0.000 0.000 0.462 99 N N -0.088 118.555 118.700 -0.095 0.000 2.381 99 N HA -0.006 4.730 4.740 -0.007 0.000 0.241 99 N C -1.124 174.365 175.510 -0.035 0.000 1.279 99 N CA 0.454 53.502 53.050 -0.002 0.000 0.896 99 N CB 0.413 38.903 38.487 0.004 0.000 1.118 99 N HN 0.020 8.400 8.380 0.000 0.000 0.438 100 F N 0.194 120.284 119.950 0.233 0.000 2.579 100 F HA 0.461 4.984 4.527 -0.007 0.000 0.324 100 F C 0.252 176.310 175.800 0.430 0.000 1.058 100 F CA -0.885 57.304 58.000 0.316 0.000 0.944 100 F CB 1.569 40.789 39.000 0.366 0.000 1.245 100 F HN 0.099 8.399 8.300 0.000 0.000 0.477 101 V N -0.919 119.322 119.914 0.546 0.000 2.876 101 V HA 0.670 4.786 4.120 -0.007 0.000 0.312 101 V C -0.853 175.330 176.094 0.148 0.000 1.085 101 V CA -0.892 61.629 62.300 0.368 0.000 0.945 101 V CB 1.778 33.729 31.823 0.214 0.000 1.017 101 V HN 0.777 8.967 8.190 0.000 0.000 0.428 102 E N 1.995 122.174 120.200 -0.036 0.000 2.343 102 E HA 0.445 4.791 4.350 -0.007 0.000 0.269 102 E C -0.367 176.212 176.600 -0.036 0.000 1.047 102 E CA -0.182 56.070 56.400 -0.247 0.000 0.874 102 E CB 1.048 30.577 29.700 -0.285 0.000 1.033 102 E HN 1.011 9.371 8.360 0.000 0.000 0.409 103 c N 2.574 121.164 118.600 -0.017 0.000 2.595 103 c HA 0.304 4.870 4.570 -0.007 0.000 0.384 103 c C 0.704 174.850 174.090 0.094 0.000 1.289 103 c CA -0.544 55.831 56.329 0.077 0.000 2.372 103 c CB 0.541 43.138 42.510 0.146 0.000 2.593 103 c HN 0.731 8.961 8.230 0.000 0.000 0.639 104 T N 0.000 114.608 114.554 0.090 0.000 3.816 104 T HA 0.000 4.346 4.350 -0.007 0.000 0.228 104 T CA 0.000 62.130 62.100 0.051 0.000 1.349 104 T CB 0.000 68.887 68.868 0.032 0.000 0.612 104 T HN 0.000 8.240 8.240 0.000 0.000 0.658