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 2qdw_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE APHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTPHPFMRG DATA SEQUENCE KVVVE 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 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1 D C 0.000 176.266 176.300 -0.057 0.000 2.045 1 D CA 0.000 53.971 54.000 -0.049 0.000 0.868 1 D CB 0.000 40.748 40.800 -0.086 0.000 0.688 2 K N -0.297 120.040 120.400 -0.104 0.000 2.374 2 K HA 0.580 4.868 4.320 -0.053 0.000 0.202 2 K C -0.145 176.287 176.600 -0.280 0.000 1.040 2 K CA -0.040 56.176 56.287 -0.119 0.000 1.085 2 K CB 1.507 33.982 32.500 -0.042 0.000 0.873 2 K HN 0.352 8.602 8.250 -0.000 0.000 0.539 3 A N 0.280 122.883 122.820 -0.361 0.000 2.594 3 A HA 0.600 4.888 4.320 -0.053 0.000 0.295 3 A C -0.709 176.664 177.584 -0.351 0.000 1.071 3 A CA -0.763 50.966 52.037 -0.513 0.000 0.685 3 A CB 1.049 19.479 19.000 -0.949 0.000 1.285 3 A HN 0.087 8.237 8.150 -0.000 0.000 0.405 4 T N -1.137 113.227 114.554 -0.318 0.000 2.940 4 T HA 0.764 5.082 4.350 -0.053 0.000 0.288 4 T C -0.448 174.102 174.700 -0.249 0.000 1.033 4 T CA -0.542 61.423 62.100 -0.226 0.000 1.033 4 T CB 0.984 69.758 68.868 -0.156 0.000 1.079 4 T HN 0.509 8.749 8.240 -0.000 0.000 0.496 5 I N 3.052 123.512 120.570 -0.184 0.000 2.371 5 I HA 0.282 4.420 4.170 -0.053 0.000 0.282 5 I C -1.610 174.428 176.117 -0.131 0.000 1.031 5 I CA -2.392 58.802 61.300 -0.176 0.000 1.180 5 I CB 1.799 39.744 38.000 -0.091 0.000 1.336 5 I HN 0.527 8.737 8.210 -0.000 0.000 0.467 6 P HA -0.091 4.329 4.420 -0.000 0.000 0.217 6 P C 0.482 177.731 177.300 -0.084 0.000 1.150 6 P CA 0.983 64.013 63.100 -0.117 0.000 0.832 6 P CB 0.323 31.941 31.700 -0.137 0.000 0.787 7 S N -0.572 115.106 115.700 -0.038 0.000 2.707 7 S HA 0.184 4.623 4.470 -0.053 0.000 0.303 7 S C 0.897 175.602 174.600 0.176 0.000 1.132 7 S CA -0.602 57.633 58.200 0.059 0.000 1.046 7 S CB 0.673 63.939 63.200 0.110 0.000 1.004 7 S HN -0.136 8.174 8.310 -0.000 0.000 0.483 8 E N 2.263 122.549 120.200 0.143 0.000 2.153 8 E HA 0.003 4.322 4.350 -0.053 0.000 0.194 8 E C 0.312 177.044 176.600 0.221 0.000 0.988 8 E CA 0.790 57.297 56.400 0.178 0.000 0.811 8 E CB 0.127 29.875 29.700 0.081 0.000 0.746 8 E HN 0.508 8.868 8.360 -0.000 0.000 0.466 9 S N 0.608 116.426 115.700 0.197 0.000 2.664 9 S HA 0.435 4.873 4.470 -0.053 0.000 0.304 9 S C -2.470 172.293 174.600 0.272 0.000 1.099 9 S CA -1.370 56.926 58.200 0.161 0.000 1.003 9 S CB 1.860 65.118 63.200 0.096 0.000 1.092 9 S HN -0.105 8.205 8.310 -0.000 0.000 0.525 10 P HA 0.389 4.809 4.420 -0.000 0.000 0.272 10 P C -0.958 176.473 177.300 0.218 0.000 1.240 10 P CA -0.266 62.921 63.100 0.145 0.000 0.791 10 P CB 0.257 31.967 31.700 0.016 0.000 0.978 11 F N -1.975 118.040 119.950 0.109 0.000 2.675 11 F HA 0.831 5.327 4.527 -0.050 0.000 0.324 11 F C -0.720 175.123 175.800 0.071 0.000 1.106 11 F CA -2.077 55.968 58.000 0.074 0.000 0.970 11 F CB 0.350 39.386 39.000 0.060 0.000 1.385 11 F HN 0.277 8.577 8.300 -0.000 0.000 0.489 12 A N 0.685 123.653 122.820 0.245 0.000 2.425 12 A HA 0.564 4.852 4.320 -0.053 0.000 0.249 12 A C 1.269 178.918 177.584 0.108 0.000 1.084 12 A CA 0.007 52.117 52.037 0.122 0.000 0.781 12 A CB 0.060 19.136 19.000 0.128 0.000 1.019 12 A HN 1.530 9.680 8.150 -0.000 0.000 0.490 13 A N 2.479 125.319 122.820 0.034 0.000 1.948 13 A HA 0.032 4.320 4.320 -0.053 0.000 0.220 13 A C 2.210 179.846 177.584 0.087 0.000 1.177 13 A CA 2.382 54.441 52.037 0.037 0.000 0.636 13 A CB -0.855 18.161 19.000 0.027 0.000 0.815 13 A HN 1.792 9.942 8.150 -0.000 0.000 0.449 14 A N -0.576 122.296 122.820 0.087 0.000 2.216 14 A HA -0.023 4.265 4.320 -0.053 0.000 0.214 14 A C 1.560 179.206 177.584 0.104 0.000 1.160 14 A CA 1.168 53.254 52.037 0.081 0.000 0.725 14 A CB -0.387 18.650 19.000 0.062 0.000 0.784 14 A HN 0.667 8.817 8.150 -0.000 0.000 0.472 15 E N -0.353 119.947 120.200 0.167 0.000 2.465 15 E HA 0.120 4.439 4.350 -0.053 0.000 0.191 15 E C 0.218 176.943 176.600 0.208 0.000 1.053 15 E CA -0.331 56.176 56.400 0.177 0.000 0.869 15 E CB 0.222 30.054 29.700 0.219 0.000 0.977 15 E HN 0.332 8.692 8.360 -0.000 0.000 0.483 16 V N 1.688 121.742 119.914 0.232 0.000 2.644 16 V HA 0.071 4.159 4.120 -0.053 0.000 0.305 16 V C 0.199 176.357 176.094 0.107 0.000 1.053 16 V CA -0.142 62.294 62.300 0.227 0.000 1.186 16 V CB 0.287 32.207 31.823 0.161 0.000 0.895 16 V HN 0.217 8.407 8.190 -0.000 0.000 0.490 17 A N 5.179 128.042 122.820 0.071 0.000 2.445 17 A HA 0.314 4.602 4.320 -0.053 0.000 0.242 17 A C 0.121 177.713 177.584 0.014 0.000 1.075 17 A CA -0.328 51.717 52.037 0.013 0.000 0.777 17 A CB -0.136 18.855 19.000 -0.016 0.000 1.013 17 A HN 1.001 9.151 8.150 -0.000 0.000 0.493 18 D N 0.640 121.042 120.400 0.003 0.000 2.455 18 D HA 0.395 5.004 4.640 -0.053 0.000 0.241 18 D C 1.364 177.661 176.300 -0.004 0.000 1.138 18 D CA 1.840 55.840 54.000 0.001 0.000 0.877 18 D CB 0.464 41.262 40.800 -0.003 0.000 1.187 18 D HN 1.041 9.411 8.370 -0.000 0.000 0.451 19 G N 1.044 109.842 108.800 -0.004 0.000 2.234 19 G HA2 -0.239 3.690 3.960 -0.053 0.000 0.260 19 G HA3 -0.239 3.690 3.960 -0.053 0.000 0.260 19 G C 0.588 175.483 174.900 -0.010 0.000 0.987 19 G CA 0.189 45.285 45.100 -0.007 0.000 0.625 19 G HN 0.887 9.177 8.290 -0.000 0.000 0.532 20 A N 0.890 123.706 122.820 -0.007 0.000 2.483 20 A HA 0.554 4.842 4.320 -0.053 0.000 0.238 20 A C 0.597 178.160 177.584 -0.034 0.000 1.070 20 A CA 0.286 52.314 52.037 -0.016 0.000 0.770 20 A CB 0.218 19.220 19.000 0.003 0.000 1.008 20 A HN 0.637 8.787 8.150 -0.000 0.000 0.497 21 I N 2.494 123.025 120.570 -0.064 0.000 2.331 21 I HA 0.254 4.393 4.170 -0.053 0.000 0.292 21 I C 0.024 176.058 176.117 -0.139 0.000 0.998 21 I CA -0.267 60.982 61.300 -0.085 0.000 1.267 21 I CB 0.994 38.940 38.000 -0.090 0.000 1.386 21 I HN 0.261 8.471 8.210 -0.000 0.000 0.476 22 V N 7.304 127.152 119.914 -0.109 0.000 2.427 22 V HA 0.359 4.447 4.120 -0.053 0.000 0.286 22 V C 0.118 176.123 176.094 -0.148 0.000 1.034 22 V CA -0.657 61.568 62.300 -0.125 0.000 0.893 22 V CB 2.159 33.955 31.823 -0.047 0.000 0.982 22 V HN 0.421 8.611 8.190 -0.000 0.000 0.452 23 V N 4.338 124.111 119.914 -0.235 0.000 2.357 23 V HA 0.365 4.453 4.120 -0.053 0.000 0.284 23 V C -0.212 175.910 176.094 0.046 0.000 1.018 23 V CA -0.790 61.431 62.300 -0.131 0.000 0.841 23 V CB 1.473 33.112 31.823 -0.307 0.000 0.991 23 V HN 0.800 8.990 8.190 -0.000 0.000 0.437 24 D N 4.462 124.915 120.400 0.089 0.000 2.302 24 D HA 0.395 5.003 4.640 -0.053 0.000 0.248 24 D C -0.118 176.281 176.300 0.166 0.000 1.094 24 D CA 0.077 54.145 54.000 0.113 0.000 0.897 24 D CB 2.179 43.018 40.800 0.066 0.000 1.200 24 D HN 0.365 8.735 8.370 -0.000 0.000 0.429 25 I N 1.825 122.476 120.570 0.135 0.000 2.306 25 I HA 0.476 4.614 4.170 -0.053 0.000 0.288 25 I C 0.144 176.223 176.117 -0.064 0.000 1.036 25 I CA -0.247 61.057 61.300 0.006 0.000 1.221 25 I CB 0.964 38.931 38.000 -0.055 0.000 1.385 25 I HN 0.251 8.461 8.210 -0.000 0.000 0.472 26 A N 4.899 127.676 122.820 -0.072 0.000 2.612 26 A HA 0.570 4.859 4.320 -0.053 0.000 0.293 26 A C 0.052 177.610 177.584 -0.044 0.000 1.075 26 A CA -0.787 51.226 52.037 -0.040 0.000 0.680 26 A CB 1.168 20.169 19.000 0.002 0.000 1.279 26 A HN 0.681 8.831 8.150 -0.000 0.000 0.411 27 K N 1.342 121.728 120.400 -0.023 0.000 2.975 27 K HA -0.200 4.089 4.320 -0.053 0.000 0.257 27 K C 0.162 176.754 176.600 -0.014 0.000 1.005 27 K CA 0.869 57.149 56.287 -0.011 0.000 0.738 27 K CB -1.342 31.158 32.500 -0.000 0.000 1.236 27 K HN 1.050 9.300 8.250 -0.000 0.000 0.483 28 M N -1.992 117.569 119.600 -0.065 0.000 2.682 28 M HA -0.236 4.213 4.480 -0.053 0.000 0.196 28 M C 0.078 176.349 176.300 -0.049 0.000 0.542 28 M CA 1.905 57.180 55.300 -0.041 0.000 0.593 28 M CB -2.068 30.597 32.600 0.109 0.000 2.183 28 M HN 0.558 8.848 8.290 -0.000 0.000 0.663 29 K N -1.678 118.639 120.400 -0.139 0.000 2.482 29 K HA 0.616 4.904 4.320 -0.053 0.000 0.257 29 K C -1.047 175.447 176.600 -0.177 0.000 0.969 29 K CA -0.941 55.265 56.287 -0.134 0.000 0.842 29 K CB 1.396 33.903 32.500 0.010 0.000 1.359 29 K HN -0.095 8.155 8.250 -0.000 0.000 0.441 30 Y N 1.857 122.195 120.300 0.063 0.000 2.531 30 Y HA 0.074 4.597 4.550 -0.045 0.000 0.347 30 Y C 1.128 177.094 175.900 0.109 0.000 1.024 30 Y CA -0.102 58.085 58.100 0.145 0.000 1.306 30 Y CB 0.841 39.447 38.460 0.244 0.000 1.149 30 Y HN 0.704 8.984 8.280 -0.000 0.000 0.527 31 E N 1.359 121.692 120.200 0.222 0.000 2.347 31 E HA -0.053 4.266 4.350 -0.053 0.000 0.196 31 E C -0.072 176.603 176.600 0.126 0.000 1.008 31 E CA 0.799 57.278 56.400 0.132 0.000 0.852 31 E CB 0.201 29.954 29.700 0.087 0.000 0.783 31 E HN 0.504 8.864 8.360 -0.000 0.000 0.505 32 T N 2.420 117.068 114.554 0.157 0.000 3.154 32 T HA 0.139 4.458 4.350 -0.053 0.000 0.381 32 T C -1.990 172.808 174.700 0.163 0.000 1.368 32 T CA -1.268 60.906 62.100 0.124 0.000 1.155 32 T CB 1.428 70.342 68.868 0.077 0.000 1.120 32 T HN 0.037 8.277 8.240 -0.000 0.000 0.570 33 P HA 0.057 4.477 4.420 -0.000 0.000 0.236 33 P C 0.179 177.518 177.300 0.065 0.000 1.177 33 P CA 0.545 63.721 63.100 0.128 0.000 0.773 33 P CB 0.656 32.420 31.700 0.106 0.000 0.878 34 E N 0.322 120.566 120.200 0.074 0.000 2.325 34 E HA 0.394 4.712 4.350 -0.053 0.000 0.248 34 E C -1.597 175.039 176.600 0.061 0.000 0.912 34 E CA -0.885 55.540 56.400 0.042 0.000 0.782 34 E CB 0.691 30.429 29.700 0.063 0.000 1.264 34 E HN -0.135 8.225 8.360 -0.000 0.000 0.417 35 L N 4.811 126.036 121.223 0.004 0.000 2.307 35 L HA 0.424 4.732 4.340 -0.053 0.000 0.284 35 L C -1.256 175.542 176.870 -0.121 0.000 1.023 35 L CA -0.432 54.412 54.840 0.007 0.000 0.810 35 L CB 1.222 43.271 42.059 -0.016 0.000 1.231 35 L HN 0.582 8.812 8.230 -0.000 0.000 0.423 36 H N 4.972 124.025 119.070 -0.027 0.000 2.476 36 H HA 0.644 5.168 4.556 -0.054 0.000 0.328 36 H C -0.579 174.720 175.328 -0.047 0.000 1.073 36 H CA -0.465 55.562 56.048 -0.034 0.000 1.229 36 H CB 1.791 31.541 29.762 -0.019 0.000 1.432 36 H HN 0.595 8.875 8.280 -0.000 0.000 0.477 37 V N 0.351 120.271 119.914 0.009 0.000 3.158 37 V HA 0.570 4.659 4.120 -0.053 0.000 0.311 37 V C -0.489 175.614 176.094 0.014 0.000 1.181 37 V CA -1.176 61.119 62.300 -0.008 0.000 1.054 37 V CB 2.601 34.385 31.823 -0.066 0.000 1.085 37 V HN 0.551 8.741 8.190 -0.000 0.000 0.446 38 K N 0.550 120.964 120.400 0.023 0.000 2.123 38 K HA 0.690 4.978 4.320 -0.053 0.000 0.248 38 K C -0.864 175.769 176.600 0.055 0.000 0.969 38 K CA -0.879 55.430 56.287 0.038 0.000 0.882 38 K CB 2.130 34.648 32.500 0.031 0.000 1.080 38 K HN 0.573 8.823 8.250 -0.000 0.000 0.441 39 V N 1.758 121.711 119.914 0.065 0.000 2.617 39 V HA 0.007 4.095 4.120 -0.053 0.000 0.304 39 V C 1.376 177.507 176.094 0.060 0.000 1.040 39 V CA 1.980 64.327 62.300 0.079 0.000 1.149 39 V CB 0.255 32.119 31.823 0.068 0.000 0.914 39 V HN 1.160 9.350 8.190 -0.000 0.000 0.487 40 G N 3.738 112.577 108.800 0.066 0.000 2.217 40 G HA2 -0.188 3.741 3.960 -0.053 0.000 0.246 40 G HA3 -0.188 3.741 3.960 -0.053 0.000 0.246 40 G C -0.037 174.887 174.900 0.040 0.000 0.990 40 G CA 0.068 45.190 45.100 0.038 0.000 0.627 40 G HN 0.674 8.964 8.290 -0.000 0.000 0.522 41 D N 1.228 121.667 120.400 0.066 0.000 2.341 41 D HA 0.520 5.129 4.640 -0.053 0.000 0.245 41 D C 0.437 176.789 176.300 0.086 0.000 1.106 41 D CA 0.619 54.653 54.000 0.056 0.000 0.905 41 D CB 1.051 41.878 40.800 0.045 0.000 1.202 41 D HN 0.072 8.442 8.370 -0.000 0.000 0.426 42 T N 1.231 115.807 114.554 0.036 0.000 2.767 42 T HA 0.372 4.690 4.350 -0.053 0.000 0.284 42 T C -0.002 174.698 174.700 -0.000 0.000 0.973 42 T CA -0.606 61.505 62.100 0.018 0.000 0.996 42 T CB 0.977 69.833 68.868 -0.019 0.000 0.927 42 T HN -0.038 8.202 8.240 -0.000 0.000 0.456 43 V N 4.152 124.068 119.914 0.002 0.000 2.427 43 V HA 0.488 4.576 4.120 -0.053 0.000 0.286 43 V C 0.346 176.273 176.094 -0.278 0.000 1.034 43 V CA -0.598 61.576 62.300 -0.211 0.000 0.893 43 V CB 1.696 33.327 31.823 -0.320 0.000 0.982 43 V HN 0.941 9.131 8.190 -0.000 0.000 0.452 44 T N 4.551 118.917 114.554 -0.314 0.000 2.812 44 T HA 0.408 4.726 4.350 -0.053 0.000 0.282 44 T C -0.695 173.883 174.700 -0.202 0.000 0.990 44 T CA -0.317 61.716 62.100 -0.111 0.000 0.960 44 T CB 0.780 69.664 68.868 0.027 0.000 0.948 44 T HN 0.567 8.807 8.240 -0.000 0.000 0.438 45 W N 3.451 124.786 121.300 0.057 0.000 2.376 45 W HA 0.583 5.209 4.660 -0.057 0.000 0.322 45 W C -0.344 176.201 176.519 0.042 0.000 1.160 45 W CA -0.902 56.492 57.345 0.083 0.000 1.218 45 W CB 0.824 30.363 29.460 0.131 0.000 1.205 45 W HN 0.404 8.584 8.180 -0.000 0.000 0.559 46 I N 3.205 123.912 120.570 0.227 0.000 2.447 46 I HA 0.067 4.205 4.170 -0.053 0.000 0.287 46 I C -0.012 176.185 176.117 0.133 0.000 1.023 46 I CA -0.829 60.543 61.300 0.120 0.000 1.083 46 I CB 1.623 39.659 38.000 0.060 0.000 1.245 46 I HN 0.234 8.444 8.210 -0.000 0.000 0.434 47 N N 5.858 124.626 118.700 0.112 0.000 2.401 47 N HA 0.164 4.873 4.740 -0.053 0.000 0.255 47 N C 0.611 176.170 175.510 0.081 0.000 1.110 47 N CA -0.132 52.985 53.050 0.112 0.000 0.949 47 N CB 0.790 39.366 38.487 0.148 0.000 1.110 47 N HN 0.364 8.744 8.380 -0.000 0.000 0.490 48 R N 1.842 122.379 120.500 0.062 0.000 2.317 48 R HA 0.192 4.500 4.340 -0.053 0.000 0.208 48 R C -0.210 176.123 176.300 0.056 0.000 0.914 48 R CA 0.232 56.362 56.100 0.049 0.000 1.060 48 R CB 0.060 30.381 30.300 0.035 0.000 1.015 48 R HN 0.658 8.928 8.270 -0.000 0.000 0.498 49 E N -0.638 119.615 120.200 0.088 0.000 2.232 49 E HA 0.449 4.767 4.350 -0.053 0.000 0.264 49 E C 0.293 176.951 176.600 0.097 0.000 0.973 49 E CA -0.320 56.140 56.400 0.101 0.000 0.849 49 E CB 1.479 31.276 29.700 0.162 0.000 1.198 49 E HN -0.097 8.263 8.360 -0.000 0.000 0.407 50 A N 1.414 124.272 122.820 0.065 0.000 1.930 50 A HA 0.052 4.340 4.320 -0.053 0.000 0.217 50 A C 1.176 178.776 177.584 0.026 0.000 1.175 50 A CA 1.190 53.251 52.037 0.040 0.000 0.627 50 A CB -0.308 18.708 19.000 0.026 0.000 0.815 50 A HN 0.578 8.728 8.150 -0.000 0.000 0.443 51 A N 0.791 123.621 122.820 0.015 0.000 2.407 51 A HA 0.531 4.819 4.320 -0.053 0.000 0.248 51 A C -2.333 175.171 177.584 -0.133 0.000 1.082 51 A CA -1.339 50.663 52.037 -0.060 0.000 0.785 51 A CB -0.131 18.797 19.000 -0.120 0.000 1.020 51 A HN 0.299 8.449 8.150 -0.000 0.000 0.489 52 P HA 0.311 4.731 4.420 -0.000 0.000 0.275 52 P C -0.844 176.266 177.300 -0.316 0.000 1.228 52 P CA 0.298 63.321 63.100 -0.128 0.000 0.786 52 P CB 0.734 32.382 31.700 -0.086 0.000 0.927 53 H N 1.076 120.177 119.070 0.052 0.000 2.980 53 H HA 0.385 4.907 4.556 -0.056 0.000 0.367 53 H C 0.058 175.372 175.328 -0.023 0.000 1.206 53 H CA -0.326 55.749 56.048 0.046 0.000 1.126 53 H CB 2.563 32.354 29.762 0.049 0.000 1.838 53 H HN 0.552 8.832 8.280 -0.000 0.000 0.552 54 N N -0.258 118.496 118.700 0.090 0.000 3.278 54 N HA 0.372 5.081 4.740 -0.053 0.000 0.307 54 N C -1.162 174.313 175.510 -0.058 0.000 1.551 54 N CA -0.586 52.427 53.050 -0.060 0.000 0.794 54 N CB 1.412 39.799 38.487 -0.166 0.000 1.770 54 N HN 0.339 8.719 8.380 -0.000 0.000 0.612 55 V N -3.104 116.654 119.914 -0.259 0.000 2.680 55 V HA 0.663 4.752 4.120 -0.053 0.000 0.309 55 V C -0.963 174.987 176.094 -0.239 0.000 1.052 55 V CA -0.583 61.483 62.300 -0.390 0.000 0.908 55 V CB 1.258 32.468 31.823 -1.022 0.000 1.001 55 V HN 0.984 9.174 8.190 -0.000 0.000 0.431 56 H N 3.839 122.637 119.070 -0.453 0.000 2.934 56 H HA 0.662 5.187 4.556 -0.052 0.000 0.340 56 H C -2.070 173.023 175.328 -0.392 0.000 1.008 56 H CA -0.870 54.952 56.048 -0.376 0.000 1.317 56 H CB 1.575 30.989 29.762 -0.580 0.000 1.670 56 H HN 0.678 8.958 8.280 -0.000 0.000 0.516 57 F N 5.466 125.549 119.950 0.222 0.000 2.411 57 F HA 0.229 4.727 4.527 -0.048 0.000 0.352 57 F C 0.385 176.348 175.800 0.271 0.000 1.123 57 F CA -0.845 57.284 58.000 0.215 0.000 1.044 57 F CB 1.296 40.391 39.000 0.159 0.000 1.135 57 F HN 0.292 8.592 8.300 -0.000 0.000 0.461 58 V N 1.106 121.229 119.914 0.349 0.000 3.185 58 V HA 0.693 4.782 4.120 -0.053 0.000 0.305 58 V C 0.619 176.855 176.094 0.236 0.000 1.090 58 V CA -1.190 61.276 62.300 0.277 0.000 1.107 58 V CB 0.354 32.278 31.823 0.167 0.000 1.061 58 V HN 0.948 9.138 8.190 -0.000 0.000 0.480 59 A N 2.127 125.054 122.820 0.179 0.000 2.531 59 A HA 0.499 4.788 4.320 -0.053 0.000 0.236 59 A C 1.575 179.234 177.584 0.124 0.000 1.062 59 A CA 0.580 52.695 52.037 0.131 0.000 0.760 59 A CB -0.779 18.280 19.000 0.097 0.000 0.995 59 A HN 2.840 10.990 8.150 -0.000 0.000 0.501 60 G N 0.612 109.479 108.800 0.113 0.000 2.175 60 G HA2 -0.237 3.691 3.960 -0.053 0.000 0.244 60 G HA3 -0.237 3.691 3.960 -0.053 0.000 0.244 60 G C 0.767 175.756 174.900 0.149 0.000 0.982 60 G CA 0.632 45.797 45.100 0.109 0.000 0.641 60 G HN 1.191 9.481 8.290 -0.000 0.000 0.527 61 V N 0.412 120.447 119.914 0.203 0.000 2.403 61 V HA 0.253 4.342 4.120 -0.053 0.000 0.239 61 V C 2.479 178.773 176.094 0.334 0.000 1.041 61 V CA 1.835 64.320 62.300 0.308 0.000 1.051 61 V CB -0.204 31.860 31.823 0.403 0.000 0.704 61 V HN 0.302 8.492 8.190 -0.000 0.000 0.472 62 L N -0.454 120.863 121.223 0.156 0.000 2.592 62 L HA 0.513 4.822 4.340 -0.053 0.000 0.227 62 L C 0.843 177.691 176.870 -0.038 0.000 1.127 62 L CA 0.697 55.499 54.840 -0.062 0.000 0.884 62 L CB 0.115 41.971 42.059 -0.338 0.000 1.065 62 L HN 0.538 8.768 8.230 -0.000 0.000 0.457 63 G N -0.815 108.006 108.800 0.035 0.000 2.333 63 G HA2 -0.003 3.926 3.960 -0.053 0.000 0.288 63 G HA3 -0.003 3.926 3.960 -0.053 0.000 0.288 63 G C -0.246 174.679 174.900 0.042 0.000 1.286 63 G CA -0.544 44.569 45.100 0.021 0.000 0.865 63 G HN -0.041 8.249 8.290 -0.000 0.000 0.506 64 E N -0.244 119.972 120.200 0.028 0.000 2.047 64 E HA 0.158 4.477 4.350 -0.053 0.000 0.191 64 E C 1.646 178.270 176.600 0.040 0.000 0.987 64 E CA 1.165 57.585 56.400 0.034 0.000 0.799 64 E CB -0.007 29.707 29.700 0.022 0.000 0.752 64 E HN 0.704 9.064 8.360 -0.000 0.000 0.449 65 A N 1.054 123.891 122.820 0.029 0.000 2.286 65 A HA 0.572 4.861 4.320 -0.053 0.000 0.286 65 A C -0.018 177.599 177.584 0.056 0.000 1.097 65 A CA -0.135 51.922 52.037 0.034 0.000 0.821 65 A CB 0.597 19.604 19.000 0.011 0.000 1.076 65 A HN 0.210 8.360 8.150 -0.000 0.000 0.490 66 A N 0.224 123.088 122.820 0.074 0.000 2.483 66 A HA 0.421 4.709 4.320 -0.053 0.000 0.238 66 A C -0.176 177.439 177.584 0.051 0.000 1.070 66 A CA -0.020 52.085 52.037 0.114 0.000 0.770 66 A CB -0.133 18.953 19.000 0.143 0.000 1.008 66 A HN 1.206 9.356 8.150 -0.000 0.000 0.497 67 L N 2.197 123.477 121.223 0.095 0.000 2.283 67 L HA 0.363 4.672 4.340 -0.053 0.000 0.281 67 L C 0.229 177.086 176.870 -0.023 0.000 1.033 67 L CA 0.061 54.921 54.840 0.034 0.000 0.848 67 L CB 0.618 42.682 42.059 0.009 0.000 1.226 67 L HN 0.691 8.921 8.230 -0.000 0.000 0.429 68 K N 3.989 124.267 120.400 -0.204 0.000 2.300 68 K HA 0.522 4.810 4.320 -0.053 0.000 0.264 68 K C 0.246 176.678 176.600 -0.280 0.000 1.083 68 K CA -0.440 55.599 56.287 -0.415 0.000 0.958 68 K CB 0.518 32.685 32.500 -0.553 0.000 1.318 68 K HN 0.798 9.048 8.250 -0.000 0.000 0.448 69 G N 4.419 113.048 108.800 -0.285 0.000 2.594 69 G HA2 0.143 4.072 3.960 -0.053 0.000 0.243 69 G HA3 0.143 4.072 3.960 -0.053 0.000 0.243 69 G C -2.324 172.290 174.900 -0.476 0.000 1.229 69 G CA -0.977 43.827 45.100 -0.494 0.000 0.843 69 G HN 0.478 8.768 8.290 -0.000 0.000 0.578 70 P HA 0.105 4.525 4.420 -0.000 0.000 0.272 70 P C -0.178 176.948 177.300 -0.289 0.000 1.223 70 P CA -0.384 62.512 63.100 -0.341 0.000 0.784 70 P CB 0.717 32.250 31.700 -0.278 0.000 0.923 71 M N 2.250 121.745 119.600 -0.175 0.000 2.227 71 M HA 0.212 4.660 4.480 -0.053 0.000 0.349 71 M C 0.522 176.771 176.300 -0.086 0.000 1.443 71 M CA 0.486 55.713 55.300 -0.121 0.000 1.110 71 M CB -0.818 31.723 32.600 -0.097 0.000 1.773 71 M HN 0.357 8.647 8.290 -0.000 0.000 0.463 72 M N 3.765 123.334 119.600 -0.052 0.000 2.144 72 M HA 0.236 4.684 4.480 -0.053 0.000 0.356 72 M C 0.619 176.927 176.300 0.014 0.000 1.217 72 M CA -0.394 54.898 55.300 -0.012 0.000 1.087 72 M CB 0.955 33.572 32.600 0.029 0.000 1.609 72 M HN 0.397 8.687 8.290 -0.000 0.000 0.467 73 K N 2.210 122.614 120.400 0.008 0.000 2.118 73 K HA 0.230 4.519 4.320 -0.053 0.000 0.240 73 K C -0.165 176.457 176.600 0.037 0.000 1.035 73 K CA -0.418 55.880 56.287 0.018 0.000 0.899 73 K CB 0.392 32.898 32.500 0.011 0.000 1.085 73 K HN 0.531 8.781 8.250 -0.000 0.000 0.498 74 K N 1.839 122.263 120.400 0.040 0.000 2.484 74 K HA -0.130 4.159 4.320 -0.053 0.000 0.280 74 K C -0.348 176.274 176.600 0.036 0.000 1.013 74 K CA 0.664 56.980 56.287 0.048 0.000 1.029 74 K CB 0.238 32.763 32.500 0.040 0.000 0.902 74 K HN 0.411 8.661 8.250 -0.000 0.000 0.481 75 E N 1.092 121.315 120.200 0.038 0.000 2.791 75 E HA -0.245 4.073 4.350 -0.053 0.000 0.271 75 E C -0.896 175.711 176.600 0.011 0.000 1.044 75 E CA 1.039 57.456 56.400 0.028 0.000 0.814 75 E CB -1.335 28.383 29.700 0.030 0.000 1.400 75 E HN 0.702 9.062 8.360 -0.000 0.000 0.423 76 Q N -0.863 118.937 119.800 -0.000 0.000 2.241 76 Q HA 0.794 5.103 4.340 -0.053 0.000 0.262 76 Q C -0.204 175.734 176.000 -0.103 0.000 1.014 76 Q CA -0.268 55.502 55.803 -0.055 0.000 0.885 76 Q CB 2.269 30.986 28.738 -0.035 0.000 1.311 76 Q HN 0.199 8.469 8.270 -0.000 0.000 0.461 77 A N 1.032 123.668 122.820 -0.306 0.000 2.479 77 A HA 0.754 5.042 4.320 -0.053 0.000 0.296 77 A C -2.107 175.160 177.584 -0.528 0.000 1.121 77 A CA -0.429 51.357 52.037 -0.419 0.000 0.743 77 A CB 1.572 20.190 19.000 -0.636 0.000 1.323 77 A HN 0.655 8.805 8.150 -0.000 0.000 0.415 78 Y N 0.211 120.339 120.300 -0.286 0.000 2.482 78 Y HA 0.602 5.120 4.550 -0.053 0.000 0.334 78 Y C -0.705 175.361 175.900 0.278 0.000 1.091 78 Y CA -0.464 57.636 58.100 0.000 0.000 1.027 78 Y CB 2.052 40.539 38.460 0.045 0.000 1.306 78 Y HN 0.690 8.970 8.280 -0.000 0.000 0.446 79 S N 5.441 120.996 115.700 -0.241 0.000 2.566 79 S HA 0.819 5.257 4.470 -0.053 0.000 0.298 79 S C -1.444 172.936 174.600 -0.367 0.000 1.083 79 S CA -0.788 57.347 58.200 -0.108 0.000 0.978 79 S CB 1.571 64.801 63.200 0.050 0.000 1.073 79 S HN 0.579 8.889 8.310 -0.000 0.000 0.491 80 L N 1.613 122.762 121.223 -0.123 0.000 2.408 80 L HA 0.531 4.839 4.340 -0.053 0.000 0.268 80 L C -0.647 176.043 176.870 -0.300 0.000 0.986 80 L CA -0.615 54.040 54.840 -0.307 0.000 0.820 80 L CB 2.458 44.265 42.059 -0.420 0.000 1.303 80 L HN 0.532 8.762 8.230 -0.000 0.000 0.411 81 T N 2.261 116.599 114.554 -0.359 0.000 2.756 81 T HA 0.491 4.810 4.350 -0.053 0.000 0.290 81 T C -0.452 174.048 174.700 -0.333 0.000 0.985 81 T CA -0.233 61.733 62.100 -0.222 0.000 0.955 81 T CB 0.147 68.929 68.868 -0.144 0.000 0.930 81 T HN 0.075 8.315 8.240 -0.000 0.000 0.451 82 F N 2.572 122.453 119.950 -0.115 0.000 2.410 82 F HA 0.320 4.815 4.527 -0.053 0.000 0.348 82 F C 1.892 177.643 175.800 -0.082 0.000 1.106 82 F CA -0.556 57.361 58.000 -0.139 0.000 1.163 82 F CB 1.249 40.184 39.000 -0.108 0.000 1.129 82 F HN 0.600 8.900 8.300 -0.000 0.000 0.516 83 T N -1.735 112.838 114.554 0.032 0.000 3.040 83 T HA 0.226 4.544 4.350 -0.053 0.000 0.266 83 T C 0.045 174.785 174.700 0.068 0.000 1.005 83 T CA -0.234 61.881 62.100 0.026 0.000 0.906 83 T CB -0.026 68.824 68.868 -0.031 0.000 1.082 83 T HN 0.607 8.847 8.240 -0.000 0.000 0.531 84 E N 0.493 120.771 120.200 0.130 0.000 2.343 84 E HA 0.634 4.952 4.350 -0.053 0.000 0.278 84 E C -0.959 175.793 176.600 0.254 0.000 0.910 84 E CA -1.018 55.479 56.400 0.161 0.000 0.757 84 E CB 2.089 31.882 29.700 0.154 0.000 1.218 84 E HN 0.310 8.670 8.360 -0.000 0.000 0.435 85 A N 2.119 125.045 122.820 0.177 0.000 2.483 85 A HA 0.616 4.904 4.320 -0.053 0.000 0.238 85 A C 0.568 178.229 177.584 0.129 0.000 1.070 85 A CA 1.015 53.140 52.037 0.148 0.000 0.770 85 A CB 0.161 19.206 19.000 0.075 0.000 1.008 85 A HN 0.826 8.976 8.150 -0.000 0.000 0.497 86 G N -0.474 108.318 108.800 -0.013 0.000 2.324 86 G HA2 0.473 4.401 3.960 -0.053 0.000 0.293 86 G HA3 0.473 4.401 3.960 -0.053 0.000 0.293 86 G C -0.925 173.643 174.900 -0.554 0.000 1.297 86 G CA -0.111 44.781 45.100 -0.347 0.000 0.853 86 G HN 0.947 9.237 8.290 -0.000 0.000 0.535 87 T N 0.882 115.030 114.554 -0.676 0.000 2.815 87 T HA 0.592 4.911 4.350 -0.053 0.000 0.289 87 T C -1.561 172.858 174.700 -0.469 0.000 1.000 87 T CA -0.030 61.805 62.100 -0.442 0.000 0.958 87 T CB 0.735 69.483 68.868 -0.199 0.000 0.944 87 T HN 0.387 8.627 8.240 -0.000 0.000 0.442 88 Y N 1.999 122.391 120.300 0.155 0.000 2.447 88 Y HA 0.324 4.841 4.550 -0.054 0.000 0.325 88 Y C 0.456 176.602 175.900 0.409 0.000 0.976 88 Y CA -1.309 56.999 58.100 0.348 0.000 1.280 88 Y CB 0.645 39.392 38.460 0.478 0.000 1.104 88 Y HN 0.524 8.804 8.280 -0.000 0.000 0.486 89 D N 2.949 123.565 120.400 0.360 0.000 2.341 89 D HA 0.210 4.818 4.640 -0.053 0.000 0.245 89 D C -0.501 175.826 176.300 0.046 0.000 1.106 89 D CA 0.379 54.463 54.000 0.139 0.000 0.905 89 D CB 1.387 42.217 40.800 0.051 0.000 1.202 89 D HN 0.573 8.943 8.370 -0.000 0.000 0.426 90 Y N -1.503 118.607 120.300 -0.317 0.000 2.655 90 Y HA 0.535 5.054 4.550 -0.051 0.000 0.336 90 Y C -0.583 175.147 175.900 -0.283 0.000 1.154 90 Y CA -1.071 56.632 58.100 -0.661 0.000 1.055 90 Y CB 1.491 39.005 38.460 -1.576 0.000 1.295 90 Y HN 0.462 8.742 8.280 -0.000 0.000 0.465 91 H N -0.434 118.532 119.070 -0.174 0.000 2.966 91 H HA 0.550 5.074 4.556 -0.055 0.000 0.330 91 H C -1.504 173.886 175.328 0.103 0.000 1.292 91 H CA -1.281 54.741 56.048 -0.043 0.000 1.127 91 H CB 1.558 31.241 29.762 -0.131 0.000 1.863 91 H HN 1.071 9.351 8.280 -0.000 0.000 0.543 92 C N 2.264 121.661 119.300 0.162 0.000 2.285 92 C HA 0.280 4.708 4.460 -0.053 0.000 0.335 92 C C 1.784 176.803 174.990 0.047 0.000 1.267 92 C CA 0.341 59.404 59.018 0.075 0.000 1.762 92 C CB -0.400 27.373 27.740 0.056 0.000 2.365 92 C HN 0.875 9.105 8.230 -0.000 0.000 0.527 93 T N 6.229 120.777 114.554 -0.010 0.000 2.652 93 T HA -0.076 4.243 4.350 -0.053 0.000 0.267 93 T C -0.686 173.969 174.700 -0.075 0.000 1.039 93 T CA 2.217 64.356 62.100 0.065 0.000 1.153 93 T CB -0.863 68.047 68.868 0.071 0.000 0.863 93 T HN 0.769 9.009 8.240 -0.000 0.000 0.428 94 P HA -0.039 4.381 4.420 -0.000 0.000 0.221 94 P C -0.249 176.668 177.300 -0.638 0.000 1.150 94 P CA 1.255 64.032 63.100 -0.538 0.000 0.800 94 P CB -0.129 31.059 31.700 -0.854 0.000 0.787 95 H N -0.137 118.871 119.070 -0.103 0.000 2.380 95 H HA 0.235 4.764 4.556 -0.045 0.000 0.231 95 H C -1.895 173.149 175.328 -0.474 0.000 1.415 95 H CA -1.778 54.099 56.048 -0.285 0.000 1.433 95 H CB 0.692 30.211 29.762 -0.405 0.000 1.544 95 H HN 0.107 8.387 8.280 -0.000 0.000 0.503 96 P HA -0.154 4.266 4.420 -0.000 0.000 0.237 96 P C 1.170 178.420 177.300 -0.084 0.000 1.178 96 P CA 0.475 63.538 63.100 -0.061 0.000 0.766 96 P CB -0.195 31.473 31.700 -0.054 0.000 0.876 97 F N -1.274 118.709 119.950 0.054 0.000 2.408 97 F HA 0.071 4.592 4.527 -0.010 0.000 0.300 97 F C 1.068 176.889 175.800 0.035 0.000 1.090 97 F CA -0.067 57.949 58.000 0.027 0.000 1.427 97 F CB -1.618 37.394 39.000 0.021 0.000 1.070 97 F HN -0.266 8.034 8.300 -0.000 0.000 0.549 98 M N 2.867 122.181 119.600 -0.478 0.000 2.143 98 M HA 0.315 4.764 4.480 -0.053 0.000 0.348 98 M C -0.391 175.944 176.300 0.059 0.000 1.375 98 M CA 0.312 55.454 55.300 -0.262 0.000 1.124 98 M CB 0.624 32.889 32.600 -0.559 0.000 1.669 98 M HN -0.009 8.281 8.290 -0.000 0.000 0.469 99 R N 2.003 122.582 120.500 0.131 0.000 2.686 99 R HA 0.846 5.155 4.340 -0.053 0.000 0.286 99 R C -0.365 175.883 176.300 -0.087 0.000 0.969 99 R CA -0.671 55.443 56.100 0.022 0.000 0.898 99 R CB 2.279 32.563 30.300 -0.026 0.000 1.183 99 R HN 0.886 9.156 8.270 -0.000 0.000 0.456 100 G N 0.745 109.149 108.800 -0.658 0.000 2.687 100 G HA2 0.621 4.549 3.960 -0.053 0.000 0.291 100 G HA3 0.621 4.549 3.960 -0.053 0.000 0.291 100 G C -1.535 172.858 174.900 -0.846 0.000 1.420 100 G CA -0.736 43.857 45.100 -0.845 0.000 0.796 100 G HN 0.476 8.766 8.290 -0.000 0.000 0.485 101 K N -1.372 118.849 120.400 -0.298 0.000 2.527 101 K HA 0.703 4.991 4.320 -0.053 0.000 0.260 101 K C -1.816 174.927 176.600 0.239 0.000 0.937 101 K CA -0.876 55.436 56.287 0.042 0.000 0.826 101 K CB 2.405 34.897 32.500 -0.014 0.000 1.359 101 K HN 0.366 8.616 8.250 -0.000 0.000 0.434 102 V N 2.160 122.260 119.914 0.309 0.000 2.384 102 V HA 0.312 4.401 4.120 -0.053 0.000 0.287 102 V C -0.604 175.457 176.094 -0.055 0.000 1.020 102 V CA -0.875 61.460 62.300 0.058 0.000 0.850 102 V CB 1.528 33.269 31.823 -0.137 0.000 0.987 102 V HN 0.589 8.779 8.190 -0.000 0.000 0.436 103 V N 5.947 125.719 119.914 -0.236 0.000 2.350 103 V HA 0.390 4.478 4.120 -0.053 0.000 0.276 103 V C -0.046 175.949 176.094 -0.165 0.000 1.028 103 V CA -0.489 61.656 62.300 -0.259 0.000 0.860 103 V CB 1.647 33.166 31.823 -0.507 0.000 0.990 103 V HN 0.621 8.811 8.190 -0.000 0.000 0.453 104 V N 5.390 125.272 119.914 -0.054 0.000 2.370 104 V HA 0.443 4.531 4.120 -0.053 0.000 0.283 104 V C 0.261 176.382 176.094 0.044 0.000 1.023 104 V CA -0.621 61.688 62.300 0.015 0.000 0.857 104 V CB 1.345 33.255 31.823 0.146 0.000 0.985 104 V HN 0.832 9.022 8.190 -0.000 0.000 0.443 105 E N 0.000 120.229 120.200 0.049 0.000 2.725 105 E HA 0.000 4.318 4.350 -0.053 0.000 0.291 105 E CA 0.000 56.432 56.400 0.054 0.000 0.976 105 E CB 0.000 29.739 29.700 0.065 0.000 0.812 105 E HN 0.000 8.360 8.360 -0.000 0.000 0.440