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 2rpv_1_A DATA FIRST_RESID 1 DATA SEQUENCE cYVDTNNDGA YEGDELSGTM EYKLILNGKT LKGETTTcAV DAATAEKVFK DATA SEQUENCE QYANDNGVDG EWTYDDATKT FTVTE 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 c HA 0.000 4.337 4.570 -0.389 0.000 0.000 1 c C 0.000 173.764 174.090 -0.544 0.000 0.000 1 c CA 0.000 56.078 56.329 -0.419 0.000 0.000 1 c CB 0.000 42.384 42.510 -0.210 0.000 0.000 2 Y N 3.311 123.316 120.300 -0.490 0.000 2.487 2 Y HA 0.529 4.792 4.550 -0.479 0.000 0.337 2 Y C -0.294 175.262 175.900 -0.573 0.000 1.076 2 Y CA -1.803 55.782 58.100 -0.859 0.000 1.115 2 Y CB 2.431 39.717 38.460 -1.957 0.000 1.235 2 Y HN 0.121 8.114 8.280 -0.478 0.000 0.468 3 V N 1.899 121.826 119.914 0.021 0.000 2.638 3 V HA 0.118 4.542 4.120 0.506 0.000 0.306 3 V C -2.165 174.156 176.094 0.378 0.000 1.052 3 V CA -1.433 61.054 62.300 0.312 0.000 0.885 3 V CB 4.012 35.939 31.823 0.173 0.000 0.999 3 V HN -0.040 8.170 8.190 0.034 0.000 0.424 4 D N 3.440 124.078 120.400 0.398 0.000 2.193 4 D HA 0.124 5.029 4.640 0.241 -0.119 0.249 4 D C -0.355 176.021 176.300 0.126 0.000 1.034 4 D CA -1.047 53.087 54.000 0.223 0.000 0.902 4 D CB 1.682 42.532 40.800 0.085 0.000 1.182 4 D HN 0.228 8.845 8.370 0.411 0.000 0.436 5 T N 0.188 114.795 114.554 0.089 0.000 3.134 5 T HA 0.231 4.621 4.350 0.066 0.000 0.260 5 T C 0.482 175.206 174.700 0.041 0.000 1.027 5 T CA -0.576 61.562 62.100 0.063 0.000 0.913 5 T CB 0.382 69.284 68.868 0.057 0.000 1.046 5 T HN -0.276 8.209 8.240 0.085 -0.195 0.553 6 N N 1.820 120.540 118.700 0.032 0.000 2.332 6 N HA -0.030 4.720 4.740 0.017 0.000 0.190 6 N C -0.083 175.433 175.510 0.009 0.000 1.117 6 N CA 0.437 53.496 53.050 0.015 0.000 0.883 6 N CB 1.284 39.774 38.487 0.005 0.000 1.089 6 N HN 0.097 8.927 8.380 0.037 -0.428 0.480 7 N N -3.449 115.257 118.700 0.009 0.000 2.869 7 N HA -0.274 4.472 4.740 0.009 0.000 0.249 7 N C -1.446 174.053 175.510 -0.019 0.000 1.104 7 N CA 1.267 54.318 53.050 0.003 0.000 0.760 7 N CB -1.231 37.261 38.487 0.010 0.000 1.108 7 N HN 0.046 8.520 8.380 0.018 -0.084 0.555 8 D N -1.513 118.864 120.400 -0.037 0.000 2.388 8 D HA 0.085 4.702 4.640 -0.039 0.000 0.221 8 D C 0.751 176.994 176.300 -0.096 0.000 1.133 8 D CA -0.355 53.613 54.000 -0.053 0.000 0.831 8 D CB -0.321 40.450 40.800 -0.047 0.000 0.962 8 D HN -0.136 8.508 8.370 -0.037 -0.296 0.502 9 G N -2.102 106.626 108.800 -0.120 0.000 2.416 9 G HA2 -0.326 3.503 3.960 -0.219 0.000 0.301 9 G HA3 -0.326 3.550 3.960 -0.140 0.000 0.301 9 G C -1.481 173.223 174.900 -0.327 0.000 0.985 9 G CA 0.250 45.231 45.100 -0.198 0.000 0.934 9 G HN 0.055 8.217 8.290 -0.085 0.077 0.513 10 A N -1.251 121.354 122.820 -0.360 0.000 2.427 10 A HA 0.195 4.242 4.320 -0.455 0.000 0.298 10 A C -2.006 175.388 177.584 -0.318 0.000 1.036 10 A CA -1.111 50.711 52.037 -0.357 0.000 0.701 10 A CB 2.374 21.277 19.000 -0.161 0.000 1.250 10 A HN -0.310 8.033 8.150 -0.269 -0.355 0.412 11 Y N -0.224 120.048 120.300 -0.047 0.000 2.341 11 Y HA 0.408 5.161 4.550 -0.074 -0.248 0.340 11 Y C -0.293 175.521 175.900 -0.143 0.000 0.997 11 Y CA -2.809 55.223 58.100 -0.113 0.000 1.149 11 Y CB 1.678 40.005 38.460 -0.222 0.000 1.171 11 Y HN 0.228 8.338 8.280 -0.283 0.000 0.494 12 E N 4.809 125.029 120.200 0.033 0.000 2.415 12 E HA 0.038 4.362 4.350 -0.043 0.000 0.302 12 E C -0.925 175.669 176.600 -0.010 0.000 0.907 12 E CA -0.929 55.462 56.400 -0.015 0.000 0.798 12 E CB 1.787 31.478 29.700 -0.014 0.000 1.315 12 E HN 0.199 8.814 8.360 0.064 -0.216 0.396 13 G N 7.487 116.270 108.800 -0.028 0.000 2.846 13 G HA2 -0.306 3.645 3.960 -0.015 0.000 0.225 13 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.225 13 G C -0.052 174.839 174.900 -0.014 0.000 1.285 13 G CA 0.207 45.299 45.100 -0.014 0.000 1.055 13 G HN 0.172 8.432 8.290 -0.050 0.000 0.579 14 D N 4.618 125.022 120.400 0.006 0.000 2.317 14 D HA -0.022 4.626 4.640 0.013 0.000 0.211 14 D C 1.043 177.360 176.300 0.027 0.000 0.966 14 D CA 1.361 55.372 54.000 0.017 0.000 0.876 14 D CB 0.017 40.833 40.800 0.027 0.000 0.927 14 D HN 0.366 8.744 8.370 0.013 0.000 0.519 15 E N -1.582 118.637 120.200 0.031 0.000 2.409 15 E HA -0.227 4.258 4.350 0.096 -0.076 0.198 15 E C 0.040 176.612 176.600 -0.046 0.000 1.024 15 E CA 1.385 57.826 56.400 0.068 0.000 0.861 15 E CB -0.191 29.611 29.700 0.170 0.000 0.788 15 E HN 0.108 8.447 8.360 0.027 0.037 0.521 16 L N -3.027 118.113 121.223 -0.138 0.000 3.094 16 L HA 0.273 4.184 4.340 -0.716 0.000 0.254 16 L C -0.005 176.885 176.870 0.034 0.000 1.298 16 L CA -0.878 53.752 54.840 -0.349 0.000 1.050 16 L CB -0.988 40.748 42.059 -0.538 0.000 1.420 16 L HN -0.822 7.189 8.230 -0.079 0.171 0.548 17 S N 0.024 115.784 115.700 0.100 0.000 2.478 17 S HA -0.035 4.481 4.470 0.075 0.000 0.222 17 S C 0.387 175.060 174.600 0.122 0.000 1.008 17 S CA 0.674 58.932 58.200 0.096 0.000 0.928 17 S CB 0.750 63.987 63.200 0.062 0.000 0.781 17 S HN -0.508 7.789 8.310 0.093 0.068 0.518 18 G N 2.172 111.072 108.800 0.167 0.000 3.435 18 G HA2 -0.202 3.720 3.960 -0.065 0.000 0.683 18 G HA3 -0.202 3.770 3.960 0.019 0.000 0.683 18 G C -1.602 173.298 174.900 0.000 0.000 1.189 18 G CA -0.555 44.568 45.100 0.037 0.000 1.069 18 G HN -0.580 7.837 8.290 0.251 0.023 0.508 19 T N 5.275 119.785 114.554 -0.073 0.000 2.919 19 T HA 0.295 4.663 4.350 0.030 0.000 0.282 19 T C -0.860 173.795 174.700 -0.076 0.000 1.020 19 T CA -1.416 60.666 62.100 -0.030 0.000 0.994 19 T CB 2.490 71.350 68.868 -0.013 0.000 1.180 19 T HN 0.535 8.657 8.240 -0.198 0.000 0.566 20 M N 1.951 121.539 119.600 -0.021 0.000 2.263 20 M HA 0.267 4.597 4.480 -0.250 0.000 0.295 20 M C -2.145 173.930 176.300 -0.375 0.000 1.028 20 M CA -0.617 54.558 55.300 -0.207 0.000 0.921 20 M CB 4.226 36.759 32.600 -0.112 0.000 1.601 20 M HN 0.852 9.087 8.290 0.091 0.109 0.440 21 E N 5.163 125.079 120.200 -0.473 0.000 2.227 21 E HA 0.135 4.553 4.350 -0.093 -0.124 0.282 21 E C -1.561 174.729 176.600 -0.517 0.000 1.015 21 E CA -0.810 55.402 56.400 -0.313 0.000 0.823 21 E CB 1.525 31.128 29.700 -0.160 0.000 1.081 21 E HN 0.255 8.368 8.360 -0.412 0.000 0.396 22 Y N 3.573 123.915 120.300 0.070 0.000 2.512 22 Y HA 0.484 5.318 4.550 0.144 -0.198 0.348 22 Y C -1.208 174.725 175.900 0.055 0.000 0.990 22 Y CA -1.826 56.355 58.100 0.135 0.000 1.033 22 Y CB 4.757 43.367 38.460 0.249 0.000 1.259 22 Y HN 0.982 9.295 8.280 0.246 0.115 0.461 23 K N 3.048 123.569 120.400 0.201 0.000 2.263 23 K HA 0.390 4.832 4.320 0.015 -0.113 0.272 23 K C -2.216 174.397 176.600 0.022 0.000 1.033 23 K CA -1.259 55.062 56.287 0.056 0.000 0.884 23 K CB 2.283 34.784 32.500 0.001 0.000 1.107 23 K HN 0.377 8.769 8.250 0.237 0.000 0.460 24 L N 7.499 128.649 121.223 -0.122 0.000 2.255 24 L HA 0.327 4.580 4.340 -0.320 -0.105 0.289 24 L C -2.271 174.477 176.870 -0.203 0.000 1.046 24 L CA -0.908 53.766 54.840 -0.277 0.000 0.816 24 L CB 0.678 42.462 42.059 -0.459 0.000 1.197 24 L HN 0.812 8.840 8.230 -0.144 0.116 0.427 25 I N 6.467 126.942 120.570 -0.157 0.000 2.378 25 I HA 0.141 4.269 4.170 -0.070 0.000 0.291 25 I C -1.677 174.400 176.117 -0.066 0.000 0.992 25 I CA -0.832 60.416 61.300 -0.088 0.000 1.154 25 I CB 2.239 40.197 38.000 -0.069 0.000 1.315 25 I HN 1.152 9.139 8.210 -0.190 0.109 0.448 26 L N 6.807 128.016 121.223 -0.023 0.000 2.294 26 L HA 0.334 4.639 4.340 -0.059 0.000 0.283 26 L C -1.803 175.055 176.870 -0.019 0.000 1.015 26 L CA -0.764 54.067 54.840 -0.015 0.000 0.831 26 L CB 0.228 42.320 42.059 0.055 0.000 1.217 26 L HN 0.683 8.909 8.230 -0.005 0.000 0.420 27 N N 4.545 123.219 118.700 -0.043 0.000 2.527 27 N HA 0.218 4.948 4.740 -0.016 0.000 0.236 27 N C -1.483 174.012 175.510 -0.024 0.000 0.999 27 N CA -0.404 52.629 53.050 -0.028 0.000 0.935 27 N CB 2.031 40.500 38.487 -0.030 0.000 1.132 27 N HN 0.590 8.817 8.380 -0.073 0.109 0.511 28 G N 0.504 109.298 108.800 -0.009 0.000 2.563 28 G HA2 0.228 4.186 3.960 -0.004 0.000 0.302 28 G HA3 0.228 4.268 3.960 0.002 -0.079 0.302 28 G C -0.672 174.231 174.900 0.004 0.000 1.301 28 G CA -1.100 43.999 45.100 -0.002 0.000 0.965 28 G HN -0.174 8.057 8.290 -0.003 0.057 0.480 29 K N 0.324 120.728 120.400 0.007 0.000 2.097 29 K HA -0.219 4.105 4.320 0.006 0.000 0.205 29 K C 1.701 178.306 176.600 0.008 0.000 1.050 29 K CA 2.330 58.622 56.287 0.008 0.000 0.938 29 K CB -0.016 32.490 32.500 0.009 0.000 0.718 29 K HN 0.588 8.843 8.250 0.008 0.000 0.442 30 T N -6.653 107.907 114.554 0.010 0.000 3.015 30 T HA -0.045 4.310 4.350 0.009 0.000 0.250 30 T C -0.396 174.311 174.700 0.011 0.000 1.057 30 T CA 1.116 63.222 62.100 0.010 0.000 1.066 30 T CB 0.659 69.533 68.868 0.011 0.000 0.959 30 T HN -0.502 7.744 8.240 0.011 0.000 0.488 31 L N 2.721 123.952 121.223 0.012 0.000 2.415 31 L HA 0.284 4.634 4.340 0.017 0.000 0.268 31 L C -2.457 174.423 176.870 0.017 0.000 0.984 31 L CA -1.095 53.755 54.840 0.017 0.000 0.853 31 L CB 1.766 43.836 42.059 0.019 0.000 1.215 31 L HN -0.572 7.583 8.230 0.011 0.082 0.419 32 K N 2.045 122.456 120.400 0.018 0.000 2.507 32 K HA 0.906 5.458 4.320 0.013 -0.224 0.252 32 K C -0.854 175.760 176.600 0.024 0.000 0.943 32 K CA -1.713 54.584 56.287 0.016 0.000 0.808 32 K CB 2.497 35.002 32.500 0.008 0.000 1.142 32 K HN -0.004 8.257 8.250 0.019 0.000 0.426 33 G N 2.630 111.448 108.800 0.029 0.000 2.488 33 G HA2 0.084 4.060 3.960 0.027 0.000 0.301 33 G HA3 0.084 4.079 3.960 0.058 0.000 0.301 33 G C -3.028 171.890 174.900 0.030 0.000 1.339 33 G CA 0.703 45.826 45.100 0.038 0.000 0.803 33 G HN 0.645 8.950 8.290 0.024 0.000 0.482 34 E N -2.098 118.120 120.200 0.029 0.000 2.446 34 E HA 0.673 5.112 4.350 -0.023 -0.103 0.276 34 E C -1.846 174.749 176.600 -0.008 0.000 0.969 34 E CA -1.436 54.961 56.400 -0.005 0.000 0.800 34 E CB 3.961 33.651 29.700 -0.016 0.000 1.341 34 E HN 0.122 8.506 8.360 0.040 0.000 0.460 35 T N -0.302 114.209 114.554 -0.071 0.000 2.676 35 T HA 0.220 4.554 4.350 -0.026 0.000 0.308 35 T C -2.430 172.200 174.700 -0.118 0.000 1.740 35 T CA -0.476 61.570 62.100 -0.090 0.000 0.982 35 T CB 0.701 69.487 68.868 -0.136 0.000 1.724 35 T HN 0.338 8.523 8.240 -0.091 0.000 0.497 36 T N -0.809 113.697 114.554 -0.080 0.000 2.923 36 T HA 0.770 5.240 4.350 -0.043 -0.146 0.311 36 T C -1.680 173.019 174.700 -0.002 0.000 1.183 36 T CA -1.443 60.636 62.100 -0.035 0.000 1.020 36 T CB 3.205 72.071 68.868 -0.003 0.000 1.165 36 T HN -0.082 8.129 8.240 -0.047 0.000 0.482 37 T N 1.778 116.363 114.554 0.052 0.000 2.923 37 T HA 0.362 4.765 4.350 0.088 0.000 0.311 37 T C -2.604 172.216 174.700 0.200 0.000 1.183 37 T CA -1.343 60.816 62.100 0.098 0.000 1.020 37 T CB 2.462 71.364 68.868 0.058 0.000 1.165 37 T HN 0.742 8.935 8.240 0.096 0.105 0.482 38 c N 5.416 124.119 118.600 0.171 0.000 2.411 38 c HA 0.908 5.847 4.570 0.258 -0.214 0.330 38 c C -0.789 173.424 174.090 0.205 0.000 1.224 38 c CA -1.475 54.969 56.329 0.192 0.000 1.770 38 c CB 2.096 44.664 42.510 0.098 0.000 2.297 38 c HN 0.366 8.677 8.230 0.135 0.000 0.507 39 A N 5.186 128.168 122.820 0.270 0.000 2.587 39 A HA 0.354 4.758 4.320 0.140 0.000 0.293 39 A C -1.678 176.017 177.584 0.186 0.000 1.087 39 A CA -0.781 51.374 52.037 0.195 0.000 0.692 39 A CB 2.720 21.802 19.000 0.136 0.000 1.291 39 A HN 0.720 8.990 8.150 0.366 0.100 0.407 40 V N 0.089 120.076 119.914 0.122 0.000 2.427 40 V HA -0.134 4.042 4.120 0.093 0.000 0.248 40 V C -0.920 175.241 176.094 0.111 0.000 1.051 40 V CA 2.467 64.827 62.300 0.099 0.000 1.048 40 V CB 0.434 32.301 31.823 0.074 0.000 0.666 40 V HN 0.559 8.808 8.190 0.099 0.000 0.456 41 D N -3.837 116.627 120.400 0.108 0.000 2.732 41 D HA 0.188 4.906 4.640 0.131 0.000 0.229 41 D C -0.226 176.111 176.300 0.063 0.000 1.152 41 D CA -0.939 53.120 54.000 0.098 0.000 0.854 41 D CB 2.129 42.960 40.800 0.051 0.000 1.590 41 D HN -0.604 7.813 8.370 0.089 0.006 0.468 42 A N 1.603 124.467 122.820 0.074 0.000 2.131 42 A HA -0.354 3.703 4.320 -0.439 0.000 0.220 42 A C 0.898 178.387 177.584 -0.159 0.000 1.158 42 A CA 3.029 54.994 52.037 -0.120 0.000 0.665 42 A CB -0.191 18.823 19.000 0.023 0.000 0.795 42 A HN 0.610 8.843 8.150 0.139 0.000 0.460 43 A N -1.845 120.934 122.820 -0.068 0.000 1.873 43 A HA -0.294 3.980 4.320 -0.077 0.000 0.215 43 A C 1.661 179.197 177.584 -0.079 0.000 1.186 43 A CA 2.730 54.727 52.037 -0.066 0.000 0.616 43 A CB -1.237 17.745 19.000 -0.030 0.000 0.823 43 A HN 0.232 8.322 8.150 -0.020 0.048 0.442 44 T N 0.998 115.517 114.554 -0.058 0.000 2.777 44 T HA -0.306 4.022 4.350 -0.037 0.000 0.266 44 T C 1.899 176.550 174.700 -0.082 0.000 1.040 44 T CA 3.886 65.959 62.100 -0.044 0.000 1.141 44 T CB -0.226 68.641 68.868 -0.002 0.000 0.868 44 T HN -0.466 7.664 8.240 -0.034 0.089 0.444 45 A N 0.766 123.489 122.820 -0.162 0.000 1.930 45 A HA -0.291 3.948 4.320 -0.134 0.000 0.217 45 A C 1.221 178.627 177.584 -0.297 0.000 1.175 45 A CA 3.126 54.999 52.037 -0.273 0.000 0.627 45 A CB -0.956 17.656 19.000 -0.647 0.000 0.815 45 A HN -0.116 7.932 8.150 -0.169 0.000 0.443 46 E N -0.910 119.112 120.200 -0.297 0.000 2.038 46 E HA -0.388 3.779 4.350 -0.305 0.000 0.195 46 E C 1.982 178.505 176.600 -0.129 0.000 1.000 46 E CA 3.573 59.840 56.400 -0.221 0.000 0.803 46 E CB -0.239 29.366 29.700 -0.159 0.000 0.750 46 E HN 0.251 8.239 8.360 -0.280 0.204 0.448 47 K N -1.638 118.699 120.400 -0.105 0.000 2.209 47 K HA -0.242 4.018 4.320 -0.100 0.000 0.204 47 K C 2.492 179.076 176.600 -0.028 0.000 1.048 47 K CA 3.043 59.285 56.287 -0.075 0.000 0.940 47 K CB -0.358 32.107 32.500 -0.057 0.000 0.729 47 K HN -0.469 7.717 8.250 -0.106 0.000 0.451 48 V N 0.380 120.290 119.914 -0.008 0.000 2.379 48 V HA -0.336 3.836 4.120 0.087 0.000 0.245 48 V C 2.115 178.312 176.094 0.171 0.000 1.044 48 V CA 3.323 65.667 62.300 0.073 0.000 1.036 48 V CB -0.817 31.039 31.823 0.056 0.000 0.664 48 V HN -0.488 7.534 8.190 -0.049 0.138 0.453 49 F N 1.515 121.402 119.950 -0.104 0.000 2.146 49 F HA -0.327 4.152 4.527 -0.080 0.000 0.298 49 F C 1.172 177.066 175.800 0.157 0.000 1.096 49 F CA 2.473 60.417 58.000 -0.093 0.000 1.275 49 F CB -0.300 38.446 39.000 -0.424 0.000 1.008 49 F HN 0.415 8.553 8.300 0.052 0.193 0.480 50 K N -2.689 117.599 120.400 -0.186 0.000 2.148 50 K HA -0.386 3.806 4.320 -0.214 0.000 0.204 50 K C 2.700 179.307 176.600 0.011 0.000 1.050 50 K CA 3.093 59.253 56.287 -0.212 0.000 0.942 50 K CB -0.698 31.608 32.500 -0.322 0.000 0.724 50 K HN 0.522 8.587 8.250 -0.131 0.107 0.446 51 Q N -0.711 119.117 119.800 0.046 0.000 2.230 51 Q HA -0.218 4.136 4.340 0.023 0.000 0.202 51 Q C 2.526 178.591 176.000 0.108 0.000 0.963 51 Q CA 2.561 58.399 55.803 0.059 0.000 0.866 51 Q CB -0.286 28.478 28.738 0.043 0.000 0.931 51 Q HN -0.292 7.906 8.270 0.043 0.097 0.452 52 Y N 0.971 121.313 120.300 0.070 0.000 2.153 52 Y HA -0.439 4.150 4.550 0.064 0.000 0.289 52 Y C 1.439 177.390 175.900 0.085 0.000 1.127 52 Y CA 3.659 61.813 58.100 0.090 0.000 1.131 52 Y CB 0.122 38.672 38.460 0.150 0.000 0.995 52 Y HN -0.295 8.069 8.280 0.356 0.130 0.505 53 A N -2.758 120.251 122.820 0.315 0.000 1.940 53 A HA -0.476 3.935 4.320 0.152 0.000 0.219 53 A C 1.630 179.309 177.584 0.158 0.000 1.176 53 A CA 3.066 55.209 52.037 0.175 0.000 0.631 53 A CB -0.841 18.142 19.000 -0.030 0.000 0.814 53 A HN 0.142 8.498 8.150 0.344 0.000 0.446 54 N N -2.377 116.419 118.700 0.159 0.000 2.188 54 N HA -0.266 4.545 4.740 0.118 0.000 0.184 54 N C 1.481 177.013 175.510 0.037 0.000 1.018 54 N CA 2.437 55.544 53.050 0.094 0.000 0.858 54 N CB 0.087 38.605 38.487 0.052 0.000 0.989 54 N HN -0.392 8.085 8.380 0.175 0.008 0.426 55 D N -1.284 119.118 120.400 0.004 0.000 2.263 55 D HA -0.151 4.464 4.640 -0.042 0.000 0.208 55 D C 1.321 177.596 176.300 -0.041 0.000 0.971 55 D CA 1.981 55.949 54.000 -0.054 0.000 0.867 55 D CB 0.118 40.822 40.800 -0.158 0.000 0.929 55 D HN -0.227 7.954 8.370 0.016 0.199 0.492 56 N N -3.446 115.253 118.700 -0.002 0.000 2.392 56 N HA -0.040 4.694 4.740 -0.009 0.000 0.177 56 N C 0.123 175.647 175.510 0.023 0.000 1.066 56 N CA 0.231 53.288 53.050 0.012 0.000 0.895 56 N CB 0.740 39.253 38.487 0.042 0.000 0.988 56 N HN -0.748 7.480 8.380 0.030 0.170 0.457 57 G N -0.539 108.283 108.800 0.037 0.000 2.153 57 G HA2 -0.430 3.605 3.960 0.047 0.000 0.252 57 G HA3 -0.430 3.547 3.960 0.028 0.000 0.252 57 G C -0.860 174.073 174.900 0.055 0.000 0.994 57 G CA 0.713 45.838 45.100 0.042 0.000 0.698 57 G HN -0.399 7.736 8.290 0.044 0.182 0.521 58 V N 1.806 121.758 119.914 0.063 0.000 2.427 58 V HA 0.026 4.179 4.120 0.055 0.000 0.286 58 V C -1.724 174.436 176.094 0.110 0.000 1.034 58 V CA -0.182 62.152 62.300 0.057 0.000 0.893 58 V CB 1.154 32.987 31.823 0.017 0.000 0.982 58 V HN -0.652 7.537 8.190 0.063 0.039 0.452 59 D N 6.038 126.521 120.400 0.139 0.000 2.934 59 D HA 0.255 5.154 4.640 0.432 0.000 0.230 59 D C -1.119 175.315 176.300 0.224 0.000 1.204 59 D CA -0.579 53.593 54.000 0.287 0.000 0.873 59 D CB 3.608 44.568 40.800 0.268 0.000 1.645 59 D HN -0.028 8.403 8.370 0.101 0.000 0.502 60 G N 0.851 109.844 108.800 0.321 0.000 3.074 60 G HA2 0.099 4.169 3.960 0.183 0.000 0.127 60 G HA3 0.099 4.367 3.960 0.124 -0.234 0.127 60 G C -2.008 173.087 174.900 0.325 0.000 1.216 60 G CA 0.807 46.038 45.100 0.218 0.000 1.390 60 G HN -0.084 8.558 8.290 0.587 0.000 0.676 61 E N 3.161 123.485 120.200 0.206 0.000 2.115 61 E HA 0.263 4.799 4.350 0.310 0.000 0.282 61 E C -0.752 176.007 176.600 0.266 0.000 0.987 61 E CA -1.713 54.834 56.400 0.245 0.000 0.797 61 E CB 1.319 31.102 29.700 0.137 0.000 1.086 61 E HN 0.185 8.502 8.360 0.107 0.107 0.397 62 W N 5.814 127.195 121.300 0.135 0.000 2.335 62 W HA 0.482 5.462 4.660 0.280 -0.152 0.307 62 W C 0.084 176.733 176.519 0.217 0.000 1.117 62 W CA -1.341 56.140 57.345 0.227 0.000 1.228 62 W CB 0.891 30.488 29.460 0.228 0.000 1.240 62 W HN 0.332 8.898 8.180 0.642 0.000 0.468 63 T N 5.121 119.901 114.554 0.376 0.000 2.921 63 T HA 0.344 4.858 4.350 0.273 0.000 0.297 63 T C -2.461 172.364 174.700 0.208 0.000 1.013 63 T CA -1.658 60.591 62.100 0.249 0.000 0.990 63 T CB 2.113 71.056 68.868 0.125 0.000 1.023 63 T HN 0.550 8.986 8.240 0.327 0.000 0.447 64 Y N 7.896 128.183 120.300 -0.022 0.000 2.462 64 Y HA 0.764 5.276 4.550 -0.439 -0.226 0.346 64 Y C -2.183 173.554 175.900 -0.271 0.000 0.976 64 Y CA -2.105 55.794 58.100 -0.335 0.000 1.044 64 Y CB 3.140 41.294 38.460 -0.510 0.000 1.230 64 Y HN 0.277 8.708 8.280 0.252 0.000 0.455 65 D N 6.889 126.614 120.400 -1.126 0.000 2.453 65 D HA 0.302 4.557 4.640 -0.642 0.000 0.238 65 D C -0.803 174.777 176.300 -1.201 0.000 1.088 65 D CA -0.729 52.740 54.000 -0.885 0.000 0.854 65 D CB 2.123 42.650 40.800 -0.456 0.000 1.076 65 D HN 0.469 8.094 8.370 -1.071 0.103 0.533 66 D N 6.707 126.482 120.400 -1.041 0.000 2.263 66 D HA -0.335 3.978 4.640 -0.545 0.000 0.208 66 D C 0.887 177.030 176.300 -0.262 0.000 0.971 66 D CA 2.947 56.658 54.000 -0.482 0.000 0.867 66 D CB 0.233 41.034 40.800 0.001 0.000 0.929 66 D HN 0.579 8.511 8.370 -0.729 0.000 0.492 67 A N -2.585 120.074 122.820 -0.269 0.000 2.024 67 A HA -0.176 4.070 4.320 -0.123 0.000 0.220 67 A C 0.882 178.364 177.584 -0.170 0.000 1.164 67 A CA 2.407 54.340 52.037 -0.173 0.000 0.643 67 A CB -0.179 18.729 19.000 -0.154 0.000 0.806 67 A HN 0.119 8.039 8.150 -0.323 0.036 0.451 68 T N -4.604 109.811 114.554 -0.232 0.000 3.328 68 T HA 0.024 4.286 4.350 -0.146 0.000 0.305 68 T C -1.386 173.200 174.700 -0.190 0.000 0.939 68 T CA -0.668 61.321 62.100 -0.185 0.000 0.950 68 T CB 0.676 69.447 68.868 -0.162 0.000 1.182 68 T HN -0.400 7.488 8.240 -0.340 0.149 0.545 69 K N -0.463 119.791 120.400 -0.244 0.000 3.777 69 K HA -0.483 3.808 4.320 -0.086 -0.023 0.276 69 K C -1.391 175.215 176.600 0.010 0.000 0.877 69 K CA 1.139 57.406 56.287 -0.033 0.000 0.724 69 K CB -3.391 29.156 32.500 0.079 0.000 1.589 69 K HN -0.146 7.755 8.250 -0.318 0.158 0.444 70 T N -0.042 114.308 114.554 -0.340 0.000 2.886 70 T HA 0.552 5.120 4.350 0.136 -0.136 0.292 70 T C -1.875 172.604 174.700 -0.368 0.000 1.012 70 T CA -0.174 61.827 62.100 -0.165 0.000 0.982 70 T CB 3.504 72.284 68.868 -0.145 0.000 1.018 70 T HN -0.410 7.412 8.240 -0.696 0.000 0.451 71 F N 5.074 124.918 119.950 -0.177 0.000 2.508 71 F HA 0.819 5.503 4.527 -0.050 -0.187 0.325 71 F C -0.638 174.967 175.800 -0.324 0.000 1.090 71 F CA -2.434 55.385 58.000 -0.302 0.000 0.945 71 F CB 3.153 41.544 39.000 -1.015 0.000 1.156 71 F HN 1.049 9.527 8.300 0.297 0.000 0.463 72 T N 3.335 117.885 114.554 -0.007 0.000 2.881 72 T HA 0.659 5.219 4.350 -0.081 -0.259 0.290 72 T C -1.375 173.299 174.700 -0.042 0.000 1.000 72 T CA -0.446 61.629 62.100 -0.041 0.000 0.978 72 T CB 2.595 71.439 68.868 -0.039 0.000 0.997 72 T HN 1.060 9.244 8.240 0.085 0.107 0.443 73 V N 7.432 127.259 119.914 -0.145 0.000 2.347 73 V HA 0.483 4.552 4.120 -0.384 -0.179 0.280 73 V C -1.583 174.409 176.094 -0.170 0.000 1.021 73 V CA -2.058 60.045 62.300 -0.327 0.000 0.847 73 V CB 2.682 34.129 31.823 -0.626 0.000 0.990 73 V HN 0.605 8.721 8.190 -0.123 0.000 0.444 74 T N 11.204 125.694 114.554 -0.106 0.000 2.756 74 T HA 0.463 4.929 4.350 -0.039 -0.140 0.290 74 T C -1.314 173.379 174.700 -0.011 0.000 0.985 74 T CA -0.144 61.934 62.100 -0.037 0.000 0.955 74 T CB 0.998 69.866 68.868 -0.001 0.000 0.930 74 T HN 0.804 8.878 8.240 -0.094 0.109 0.451 75 E N 0.000 120.196 120.200 -0.007 0.000 2.725 75 E HA 0.000 4.371 4.350 0.034 0.000 0.291 75 E CA 0.000 56.410 56.400 0.017 0.000 0.976 75 E CB 0.000 29.708 29.700 0.013 0.000 0.812 75 E HN 0.000 8.351 8.360 -0.015 0.000 0.440