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 2ega_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLEQ YVVVSNYKKQ ENSELSLQAG EVVDVIEKNE SGWWFVSTSE DATA SEQUENCE EQGWVPATYL EAQNSGPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.000 1 G C 0.000 174.899 174.900 -0.002 0.000 0.000 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.000 2 S N 2.835 118.534 115.700 -0.002 0.000 2.891 2 S HA 0.415 4.884 4.470 -0.002 0.000 0.186 2 S C -0.115 174.485 174.600 -0.001 0.000 1.401 2 S CA -0.550 57.649 58.200 -0.002 0.000 1.035 2 S CB -0.389 62.811 63.200 -0.001 0.000 1.293 2 S HN 0.142 8.452 8.310 -0.002 0.000 0.493 3 S N 2.682 118.380 115.700 -0.002 0.000 2.830 3 S HA 0.107 4.576 4.470 -0.001 0.000 0.249 3 S C 0.165 174.764 174.600 -0.002 0.000 1.084 3 S CA 0.416 58.615 58.200 -0.002 0.000 0.852 3 S CB 1.384 64.583 63.200 -0.002 0.000 0.802 3 S HN 0.313 8.622 8.310 -0.002 0.000 0.481 4 G N 3.438 112.236 108.800 -0.002 0.000 2.897 4 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.436 4 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.436 4 G C -0.552 174.346 174.900 -0.003 0.000 1.079 4 G CA -0.373 44.726 45.100 -0.002 0.000 1.090 4 G HN 0.015 8.304 8.290 -0.002 0.000 0.480 5 S N 1.559 117.257 115.700 -0.003 0.000 2.558 5 S HA -0.112 4.355 4.470 -0.006 0.000 0.287 5 S C 0.726 175.324 174.600 -0.005 0.000 1.321 5 S CA 0.235 58.432 58.200 -0.005 0.000 1.048 5 S CB 0.945 64.143 63.200 -0.004 0.000 0.844 5 S HN -0.022 8.286 8.310 -0.003 0.000 0.512 6 S N 2.254 117.950 115.700 -0.006 0.000 2.399 6 S HA -0.132 4.335 4.470 -0.005 0.000 0.231 6 S C 0.071 174.668 174.600 -0.006 0.000 1.022 6 S CA 1.397 59.593 58.200 -0.007 0.000 0.983 6 S CB 0.267 63.462 63.200 -0.009 0.000 0.803 6 S HN 0.147 8.452 8.310 -0.008 0.000 0.480 7 G N -0.532 108.265 108.800 -0.006 0.000 2.662 7 G HA2 -0.277 3.683 3.960 0.001 0.000 0.558 7 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.558 7 G C -1.558 173.340 174.900 -0.004 0.000 1.081 7 G CA -0.386 44.713 45.100 -0.002 0.000 1.261 7 G HN -0.050 8.218 8.290 -0.007 0.018 0.559 8 L N 0.287 121.511 121.223 0.001 0.000 2.401 8 L HA 0.204 4.541 4.340 -0.006 0.000 0.266 8 L C -0.817 176.076 176.870 0.038 0.000 0.991 8 L CA -1.441 53.400 54.840 0.002 0.000 0.818 8 L CB 2.325 44.371 42.059 -0.021 0.000 1.321 8 L HN -0.304 7.928 8.230 0.003 0.000 0.413 9 E N 2.336 122.581 120.200 0.074 0.000 2.292 9 E HA 0.003 4.440 4.350 0.146 0.000 0.265 9 E C -0.956 175.795 176.600 0.252 0.000 1.093 9 E CA -0.186 56.325 56.400 0.186 0.000 0.922 9 E CB 0.207 30.087 29.700 0.299 0.000 1.001 9 E HN 0.395 8.779 8.360 0.040 0.000 0.444 10 Q N 4.851 124.754 119.800 0.172 0.000 2.337 10 Q HA 0.331 4.952 4.340 0.150 -0.190 0.255 10 Q C -0.861 175.241 176.000 0.170 0.000 0.997 10 Q CA -0.728 55.162 55.803 0.145 0.000 0.925 10 Q CB 0.712 29.480 28.738 0.050 0.000 1.212 10 Q HN 0.342 8.676 8.270 0.107 0.000 0.436 11 Y N 3.619 123.937 120.300 0.029 0.000 2.420 11 Y HA 0.170 4.733 4.550 0.020 0.000 0.334 11 Y C -1.041 174.859 175.900 0.000 0.000 1.094 11 Y CA -0.591 57.522 58.100 0.023 0.000 1.126 11 Y CB 2.800 41.284 38.460 0.039 0.000 1.217 11 Y HN -0.352 8.140 8.280 0.354 0.000 0.462 12 V N 2.111 122.066 119.914 0.068 0.000 2.481 12 V HA 0.452 4.735 4.120 0.045 -0.136 0.286 12 V C -1.150 174.977 176.094 0.056 0.000 1.042 12 V CA -1.895 60.428 62.300 0.038 0.000 0.928 12 V CB 2.369 34.185 31.823 -0.012 0.000 0.986 12 V HN 0.095 8.273 8.190 -0.021 0.000 0.462 13 V N 8.460 128.408 119.914 0.056 0.000 2.811 13 V HA -0.046 4.308 4.120 0.085 -0.184 0.302 13 V C 1.170 177.285 176.094 0.036 0.000 1.063 13 V CA 0.569 62.910 62.300 0.069 0.000 1.088 13 V CB 0.012 31.890 31.823 0.091 0.000 0.982 13 V HN 0.625 8.845 8.190 0.050 0.000 0.485 14 V N 0.189 120.113 119.914 0.017 0.000 3.455 14 V HA 0.250 4.354 4.120 -0.028 0.000 0.250 14 V C -0.631 175.434 176.094 -0.049 0.000 1.230 14 V CA -1.135 61.141 62.300 -0.041 0.000 1.105 14 V CB 1.128 32.890 31.823 -0.101 0.000 0.850 14 V HN -0.071 8.144 8.190 0.042 0.000 0.461 15 S N -0.207 115.489 115.700 -0.007 0.000 2.549 15 S HA 0.097 4.579 4.470 0.022 0.000 0.280 15 S C -1.152 173.615 174.600 0.278 0.000 1.109 15 S CA -1.582 56.647 58.200 0.048 0.000 0.905 15 S CB 1.721 64.802 63.200 -0.197 0.000 1.081 15 S HN -0.486 7.860 8.310 0.059 0.000 0.477 16 N N 4.586 123.412 118.700 0.210 0.000 2.421 16 N HA -0.092 4.936 4.740 0.193 -0.172 0.260 16 N C -0.831 174.821 175.510 0.237 0.000 1.173 16 N CA -0.411 52.757 53.050 0.197 0.000 0.960 16 N CB -1.058 37.495 38.487 0.109 0.000 1.273 16 N HN 0.219 8.681 8.380 0.137 0.000 0.497 17 Y N 5.937 126.302 120.300 0.109 0.000 2.497 17 Y HA -0.244 4.193 4.550 -0.189 0.000 0.334 17 Y C -0.979 174.893 175.900 -0.046 0.000 1.199 17 Y CA 1.317 59.349 58.100 -0.113 0.000 1.425 17 Y CB 1.352 39.632 38.460 -0.301 0.000 1.291 17 Y HN -0.310 8.184 8.280 0.358 0.000 0.562 18 K N 8.202 128.373 120.400 -0.382 0.000 2.281 18 K HA 0.126 4.451 4.320 0.008 0.000 0.272 18 K C -1.648 174.943 176.600 -0.016 0.000 1.048 18 K CA -1.257 54.947 56.287 -0.139 0.000 0.898 18 K CB 0.580 32.978 32.500 -0.169 0.000 1.128 18 K HN 0.376 8.042 8.250 -0.974 0.000 0.460 19 K N 4.601 125.112 120.400 0.186 0.000 2.436 19 K HA -0.130 4.431 4.320 0.402 0.000 0.275 19 K C -0.617 176.064 176.600 0.135 0.000 0.999 19 K CA 1.162 57.590 56.287 0.234 0.000 0.980 19 K CB 0.455 33.056 32.500 0.168 0.000 0.919 19 K HN 0.261 8.609 8.250 0.163 0.000 0.484 20 Q N 1.502 121.394 119.800 0.153 0.000 2.477 20 Q HA 0.025 4.403 4.340 0.063 0.000 0.252 20 Q C -1.053 174.992 176.000 0.074 0.000 0.869 20 Q CA 1.977 57.835 55.803 0.091 0.000 0.969 20 Q CB 1.309 30.102 28.738 0.091 0.000 1.144 20 Q HN 0.218 8.616 8.270 0.214 0.000 0.577 21 E N -1.667 118.585 120.200 0.087 0.000 2.396 21 E HA 0.186 4.562 4.350 0.044 0.000 0.251 21 E C -0.564 176.076 176.600 0.067 0.000 0.949 21 E CA -1.229 55.206 56.400 0.058 0.000 0.834 21 E CB 1.133 30.854 29.700 0.035 0.000 1.309 21 E HN -0.500 7.933 8.360 0.122 0.000 0.405 22 N N -0.966 117.765 118.700 0.051 0.000 2.188 22 N HA -0.237 4.538 4.740 0.058 0.000 0.184 22 N C 1.763 177.322 175.510 0.080 0.000 1.018 22 N CA 2.567 55.652 53.050 0.057 0.000 0.858 22 N CB 0.041 38.553 38.487 0.041 0.000 0.989 22 N HN 0.387 8.789 8.380 0.036 0.000 0.426 23 S N -1.007 114.743 115.700 0.084 0.000 2.345 23 S HA -0.263 4.299 4.470 0.154 0.000 0.220 23 S C 0.100 174.805 174.600 0.175 0.000 1.031 23 S CA 2.269 60.550 58.200 0.135 0.000 0.996 23 S CB 0.065 63.325 63.200 0.099 0.000 0.882 23 S HN 0.123 8.454 8.310 0.058 0.013 0.445 24 E N -0.328 119.964 120.200 0.154 0.000 2.458 24 E HA -0.242 4.221 4.350 0.189 0.000 0.264 24 E C -0.626 176.053 176.600 0.132 0.000 1.097 24 E CA 0.649 57.151 56.400 0.171 0.000 0.973 24 E CB 0.286 30.125 29.700 0.231 0.000 0.963 24 E HN -0.437 7.995 8.360 0.121 0.000 0.451 25 L N -1.178 120.088 121.223 0.071 0.000 2.323 25 L HA 0.399 4.789 4.340 0.084 0.000 0.265 25 L C 0.033 176.969 176.870 0.109 0.000 1.012 25 L CA -1.354 53.522 54.840 0.060 0.000 0.820 25 L CB 2.772 44.836 42.059 0.008 0.000 1.334 25 L HN 0.330 8.549 8.230 -0.018 0.000 0.427 26 S N 0.526 116.296 115.700 0.117 0.000 2.891 26 S HA 0.137 4.918 4.470 0.258 -0.156 0.186 26 S C -0.280 174.388 174.600 0.113 0.000 1.401 26 S CA -1.362 56.931 58.200 0.155 0.000 1.035 26 S CB -0.541 62.729 63.200 0.116 0.000 1.293 26 S HN 0.106 8.466 8.310 0.085 0.000 0.493 27 L N 3.052 124.343 121.223 0.113 0.000 2.467 27 L HA -0.002 4.375 4.340 0.061 0.000 0.270 27 L C -0.320 176.619 176.870 0.114 0.000 1.205 27 L CA -0.002 54.892 54.840 0.090 0.000 0.828 27 L CB 0.561 42.664 42.059 0.073 0.000 1.101 27 L HN -0.016 8.287 8.230 0.120 0.000 0.479 28 Q N -1.105 118.746 119.800 0.085 0.000 2.266 28 Q HA 0.158 4.553 4.340 0.092 0.000 0.261 28 Q C -0.487 175.559 176.000 0.075 0.000 0.985 28 Q CA -1.783 54.068 55.803 0.078 0.000 0.873 28 Q CB 3.437 32.207 28.738 0.053 0.000 1.306 28 Q HN 0.290 8.600 8.270 0.066 0.000 0.447 29 A N 4.366 127.229 122.820 0.071 0.000 2.537 29 A HA -0.270 4.089 4.320 0.064 0.000 0.260 29 A C 0.014 177.618 177.584 0.033 0.000 1.082 29 A CA 1.678 53.747 52.037 0.053 0.000 0.765 29 A CB -1.171 17.851 19.000 0.037 0.000 1.019 29 A HN 0.527 8.720 8.150 0.072 0.000 0.507 30 G N 4.745 113.562 108.800 0.028 0.000 2.254 30 G HA2 -0.396 3.570 3.960 0.009 0.000 0.225 30 G HA3 -0.396 3.572 3.960 0.013 0.000 0.225 30 G C 0.039 174.951 174.900 0.020 0.000 1.003 30 G CA -0.391 44.719 45.100 0.016 0.000 0.622 30 G HN 0.101 8.299 8.290 0.034 0.113 0.507 31 E N 1.722 121.940 120.200 0.030 0.000 2.436 31 E HA -0.077 4.285 4.350 0.020 0.000 0.262 31 E C -0.980 175.636 176.600 0.027 0.000 1.063 31 E CA 0.717 57.133 56.400 0.027 0.000 0.944 31 E CB 1.107 30.827 29.700 0.033 0.000 0.950 31 E HN -0.278 7.908 8.360 0.038 0.196 0.444 32 V N 3.086 123.012 119.914 0.020 0.000 2.513 32 V HA 0.385 4.659 4.120 0.034 -0.134 0.299 32 V C -0.537 175.569 176.094 0.019 0.000 1.035 32 V CA -1.319 60.995 62.300 0.023 0.000 0.889 32 V CB 1.450 33.280 31.823 0.013 0.000 0.988 32 V HN 0.050 8.249 8.190 0.015 0.000 0.440 33 V N 0.821 120.755 119.914 0.033 0.000 3.145 33 V HA 0.529 4.638 4.120 -0.018 0.000 0.311 33 V C -2.061 174.043 176.094 0.016 0.000 1.238 33 V CA -3.525 58.779 62.300 0.005 0.000 1.066 33 V CB 2.926 34.742 31.823 -0.012 0.000 1.144 33 V HN 0.575 8.802 8.190 0.062 0.000 0.465 34 D N 0.182 120.560 120.400 -0.038 0.000 2.473 34 D HA 0.291 5.069 4.640 0.028 -0.121 0.253 34 D C -0.427 175.814 176.300 -0.098 0.000 1.233 34 D CA -0.543 53.434 54.000 -0.038 0.000 0.908 34 D CB 2.085 42.846 40.800 -0.065 0.000 1.170 34 D HN -0.371 7.946 8.370 -0.088 0.000 0.558 35 V N 4.619 124.516 119.914 -0.028 0.000 2.425 35 V HA -0.243 3.911 4.120 -0.141 -0.119 0.276 35 V C -0.401 175.596 176.094 -0.162 0.000 1.017 35 V CA 0.638 62.880 62.300 -0.096 0.000 1.062 35 V CB -1.622 30.176 31.823 -0.042 0.000 0.997 35 V HN 0.695 8.928 8.190 0.072 0.000 0.476 36 I N 9.152 129.575 120.570 -0.244 0.000 2.385 36 I HA -0.116 3.975 4.170 -0.131 0.000 0.244 36 I C 0.636 176.674 176.117 -0.131 0.000 1.089 36 I CA 2.652 63.848 61.300 -0.173 0.000 1.410 36 I CB 0.797 38.686 38.000 -0.185 0.000 1.117 36 I HN 0.801 8.804 8.210 -0.345 0.000 0.429 37 E N -2.433 117.675 120.200 -0.152 0.000 2.431 37 E HA 0.292 4.532 4.350 -0.183 0.000 0.268 37 E C -2.007 174.380 176.600 -0.355 0.000 0.953 37 E CA -1.969 54.328 56.400 -0.172 0.000 0.810 37 E CB 4.231 33.918 29.700 -0.020 0.000 1.369 37 E HN -0.667 7.588 8.360 -0.175 0.000 0.440 38 K N -1.788 118.417 120.400 -0.326 0.000 2.502 38 K HA 0.217 4.174 4.320 -0.605 0.000 0.257 38 K C -1.613 174.958 176.600 -0.050 0.000 0.938 38 K CA -0.900 55.087 56.287 -0.501 0.000 0.819 38 K CB 2.562 34.484 32.500 -0.963 0.000 1.333 38 K HN 0.103 8.241 8.250 -0.186 0.000 0.434 39 N N 1.613 120.415 118.700 0.169 0.000 2.362 39 N HA 0.192 5.040 4.740 0.180 0.000 0.298 39 N C 1.067 176.717 175.510 0.234 0.000 1.048 39 N CA -1.664 51.542 53.050 0.259 0.000 0.858 39 N CB 1.997 40.724 38.487 0.400 0.000 1.218 39 N HN -0.013 8.507 8.380 0.233 0.000 0.488 40 E N 4.269 124.564 120.200 0.157 0.000 2.130 40 E HA -0.283 4.150 4.350 0.138 0.000 0.196 40 E C 0.651 177.357 176.600 0.177 0.000 0.998 40 E CA 2.652 59.137 56.400 0.142 0.000 0.806 40 E CB -0.216 29.540 29.700 0.093 0.000 0.738 40 E HN 0.640 9.073 8.360 0.122 0.000 0.459 41 S N -3.519 112.304 115.700 0.206 0.000 2.399 41 S HA -0.207 4.368 4.470 0.176 0.000 0.231 41 S C 1.235 175.996 174.600 0.268 0.000 1.022 41 S CA 1.182 59.523 58.200 0.235 0.000 0.983 41 S CB 0.790 64.159 63.200 0.282 0.000 0.803 41 S HN -0.483 8.098 8.310 0.197 -0.153 0.480 42 G N 0.083 109.085 108.800 0.336 0.000 2.480 42 G HA2 -0.097 4.055 3.960 0.320 0.000 0.193 42 G HA3 -0.097 3.938 3.960 0.125 0.000 0.193 42 G C -1.259 173.849 174.900 0.346 0.000 1.004 42 G CA -0.585 44.680 45.100 0.275 0.000 0.696 42 G HN -0.248 8.128 8.290 0.383 0.144 0.478 43 W N 2.400 123.910 121.300 0.351 0.000 2.368 43 W HA -0.102 4.754 4.660 0.328 0.000 0.316 43 W C -0.757 176.172 176.519 0.683 0.000 1.375 43 W CA 1.547 59.150 57.345 0.430 0.000 1.261 43 W CB -0.105 29.569 29.460 0.356 0.000 1.298 43 W HN -0.718 7.881 8.180 0.698 0.000 0.539 44 W N 3.327 124.822 121.300 0.324 0.000 2.512 44 W HA 0.134 4.885 4.660 0.152 0.000 0.335 44 W C -1.439 175.066 176.519 -0.024 0.000 1.088 44 W CA -2.247 55.169 57.345 0.118 0.000 1.236 44 W CB 1.852 31.265 29.460 -0.077 0.000 1.307 44 W HN 0.901 9.415 8.180 0.556 0.000 0.567 45 F N 4.067 123.733 119.950 -0.472 0.000 2.350 45 F HA 0.355 4.189 4.527 -1.156 0.000 0.365 45 F C -1.734 173.773 175.800 -0.488 0.000 1.122 45 F CA -2.510 54.873 58.000 -1.030 0.000 1.139 45 F CB 0.972 38.908 39.000 -1.773 0.000 1.220 45 F HN 0.030 8.219 8.300 -0.186 0.000 0.499 46 V N 1.404 120.930 119.914 -0.646 0.000 3.093 46 V HA 0.847 4.881 4.120 -0.464 -0.192 0.320 46 V C -1.860 173.821 176.094 -0.690 0.000 1.093 46 V CA -3.267 58.720 62.300 -0.522 0.000 1.016 46 V CB 3.564 35.253 31.823 -0.222 0.000 1.096 46 V HN -0.124 7.790 8.190 -0.459 0.000 0.452 47 S N 0.071 115.504 115.700 -0.444 0.000 2.619 47 S HA 0.316 4.574 4.470 -0.354 0.000 0.280 47 S C -0.705 173.789 174.600 -0.176 0.000 1.150 47 S CA -1.009 56.983 58.200 -0.347 0.000 0.978 47 S CB 1.124 64.107 63.200 -0.360 0.000 1.041 47 S HN -0.127 7.989 8.310 -0.323 0.000 0.485 48 T N 2.796 117.278 114.554 -0.120 0.000 2.950 48 T HA 0.437 4.750 4.350 -0.062 0.000 0.288 48 T C -0.140 174.533 174.700 -0.045 0.000 1.035 48 T CA -2.113 59.948 62.100 -0.066 0.000 1.028 48 T CB 2.867 71.710 68.868 -0.042 0.000 1.109 48 T HN 0.368 8.534 8.240 -0.123 0.000 0.514 49 S N -0.285 115.398 115.700 -0.028 0.000 2.400 49 S HA -0.277 4.180 4.470 -0.021 0.000 0.232 49 S C 1.451 176.045 174.600 -0.010 0.000 1.025 49 S CA 3.154 61.343 58.200 -0.018 0.000 0.993 49 S CB 0.056 63.249 63.200 -0.010 0.000 0.808 49 S HN 0.399 8.695 8.310 -0.025 0.000 0.478 50 E N -0.476 119.719 120.200 -0.007 0.000 2.014 50 E HA -0.103 4.250 4.350 0.005 0.000 0.190 50 E C 0.477 177.080 176.600 0.004 0.000 0.980 50 E CA 1.621 58.022 56.400 0.002 0.000 0.807 50 E CB 0.694 30.398 29.700 0.008 0.000 0.770 50 E HN -0.164 8.165 8.360 -0.010 0.025 0.451 51 E N -4.932 115.268 120.200 -0.000 0.000 2.456 51 E HA 0.442 4.799 4.350 0.011 0.000 0.278 51 E C -2.240 174.351 176.600 -0.015 0.000 1.034 51 E CA -1.431 54.974 56.400 0.008 0.000 0.846 51 E CB 3.886 33.605 29.700 0.030 0.000 1.460 51 E HN -0.435 7.921 8.360 -0.007 0.000 0.463 52 Q N -2.263 117.542 119.800 0.008 0.000 2.342 52 Q HA 0.274 4.529 4.340 -0.141 0.000 0.267 52 Q C -1.055 175.007 176.000 0.103 0.000 1.038 52 Q CA -1.184 54.596 55.803 -0.039 0.000 0.832 52 Q CB 3.017 31.723 28.738 -0.054 0.000 1.323 52 Q HN 0.271 8.569 8.270 0.047 0.000 0.448 53 G N -0.535 108.307 108.800 0.070 0.000 2.606 53 G HA2 0.425 4.687 3.960 0.490 0.000 0.300 53 G HA3 0.425 4.629 3.960 0.205 -0.121 0.300 53 G C -3.329 171.745 174.900 0.289 0.000 1.360 53 G CA 0.128 45.401 45.100 0.288 0.000 0.783 53 G HN -0.185 8.005 8.290 -0.165 0.000 0.484 54 W N -1.281 120.187 121.300 0.279 0.000 2.529 54 W HA 0.553 5.610 4.660 0.443 -0.131 0.321 54 W C -0.624 176.075 176.519 0.302 0.000 1.047 54 W CA -0.497 57.059 57.345 0.352 0.000 1.216 54 W CB 2.144 31.774 29.460 0.284 0.000 1.357 54 W HN 0.169 8.705 8.180 0.592 0.000 0.489 55 V N -4.169 115.980 119.914 0.392 0.000 3.078 55 V HA 0.619 4.698 4.120 -0.069 0.000 0.311 55 V C -2.316 173.696 176.094 -0.136 0.000 1.138 55 V CA -4.224 58.059 62.300 -0.028 0.000 1.007 55 V CB 2.772 34.391 31.823 -0.340 0.000 1.045 55 V HN 0.774 9.185 8.190 0.368 0.000 0.432 56 P HA 0.038 3.981 4.420 -0.794 0.000 0.271 56 P C 0.158 177.254 177.300 -0.340 0.000 1.216 56 P CA -0.638 62.090 63.100 -0.620 0.000 0.776 56 P CB 0.322 31.659 31.700 -0.605 0.000 0.881 57 A N 4.161 126.697 122.820 -0.473 0.000 2.019 57 A HA -0.299 3.506 4.320 -0.859 0.000 0.219 57 A C 1.740 179.093 177.584 -0.386 0.000 1.164 57 A CA 3.468 55.078 52.037 -0.711 0.000 0.644 57 A CB -0.721 17.637 19.000 -1.069 0.000 0.805 57 A HN 0.131 8.008 8.150 -0.456 0.000 0.449 58 T N -5.169 109.253 114.554 -0.221 0.000 2.849 58 T HA -0.274 3.973 4.350 -0.173 0.000 0.270 58 T C 0.300 174.924 174.700 -0.127 0.000 1.066 58 T CA 2.337 64.354 62.100 -0.138 0.000 1.130 58 T CB -0.263 68.560 68.868 -0.075 0.000 0.864 58 T HN 0.055 8.125 8.240 -0.232 0.031 0.481 59 Y N 0.235 120.443 120.300 -0.152 0.000 2.645 59 Y HA 0.120 4.646 4.550 -0.041 0.000 0.307 59 Y C -1.764 174.088 175.900 -0.081 0.000 1.151 59 Y CA 0.070 58.128 58.100 -0.071 0.000 1.291 59 Y CB -0.196 38.269 38.460 0.007 0.000 1.135 59 Y HN -0.606 7.607 8.280 0.145 0.154 0.523 60 L N -3.290 117.915 121.223 -0.030 0.000 2.445 60 L HA 0.506 5.028 4.340 0.075 -0.137 0.262 60 L C -1.367 175.543 176.870 0.066 0.000 0.974 60 L CA -1.251 53.601 54.840 0.019 0.000 0.822 60 L CB 4.099 46.102 42.059 -0.094 0.000 1.339 60 L HN -0.436 7.560 8.230 -0.100 0.174 0.409 61 E N 0.952 121.233 120.200 0.135 0.000 2.266 61 E HA 0.291 4.663 4.350 0.036 0.000 0.268 61 E C -1.450 175.046 176.600 -0.173 0.000 0.879 61 E CA -2.380 54.035 56.400 0.025 0.000 0.762 61 E CB 4.765 34.442 29.700 -0.039 0.000 1.199 61 E HN 0.444 8.893 8.360 0.148 0.000 0.422 62 A N 5.686 128.330 122.820 -0.293 0.000 2.475 62 A HA -0.022 3.443 4.320 -1.426 0.000 0.293 62 A C -0.099 177.265 177.584 -0.365 0.000 1.252 62 A CA 0.781 52.447 52.037 -0.618 0.000 0.920 62 A CB -0.342 18.474 19.000 -0.305 0.000 1.125 62 A HN 0.616 8.700 8.150 -0.109 0.000 0.528 63 Q N 4.593 124.162 119.800 -0.386 0.000 2.045 63 Q HA -0.342 3.907 4.340 -0.153 0.000 0.206 63 Q C 0.555 176.465 176.000 -0.150 0.000 0.991 63 Q CA 2.199 57.881 55.803 -0.202 0.000 0.851 63 Q CB 0.264 28.906 28.738 -0.160 0.000 0.911 63 Q HN 0.334 8.262 8.270 -0.570 0.000 0.418 64 N N -1.665 116.940 118.700 -0.157 0.000 2.479 64 N HA -0.063 4.632 4.740 -0.075 0.000 0.257 64 N C -0.372 175.088 175.510 -0.083 0.000 1.232 64 N CA 0.374 53.366 53.050 -0.097 0.000 0.920 64 N CB 1.303 39.745 38.487 -0.076 0.000 1.105 64 N HN -0.283 7.971 8.380 -0.210 0.000 0.444 65 S N 0.435 116.103 115.700 -0.054 0.000 2.398 65 S HA -0.032 4.411 4.470 -0.046 0.000 0.220 65 S C 0.009 174.594 174.600 -0.026 0.000 1.046 65 S CA 0.997 59.173 58.200 -0.040 0.000 0.953 65 S CB 0.871 64.052 63.200 -0.032 0.000 0.856 65 S HN 0.229 8.511 8.310 -0.046 0.000 0.506 66 G N 2.271 111.059 108.800 -0.020 0.000 3.716 66 G HA2 0.003 3.960 3.960 -0.006 0.000 0.243 66 G HA3 0.003 3.959 3.960 -0.006 0.000 0.243 66 G C -2.755 172.141 174.900 -0.007 0.000 3.921 66 G CA -0.434 44.661 45.100 -0.009 0.000 0.492 66 G HN -0.321 7.956 8.290 -0.023 0.000 0.256 67 P HA 0.282 4.697 4.420 -0.007 0.000 0.273 67 P C -0.160 177.140 177.300 -0.001 0.000 1.250 67 P CA -0.957 62.139 63.100 -0.006 0.000 0.793 67 P CB 0.844 32.539 31.700 -0.007 0.000 1.011 68 S N 2.497 118.197 115.700 -0.001 0.000 3.072 68 S HA 0.083 4.554 4.470 0.002 0.000 0.306 68 S C -0.188 174.414 174.600 0.002 0.000 1.207 68 S CA -0.058 58.142 58.200 0.001 0.000 1.008 68 S CB -1.012 62.188 63.200 -0.000 0.000 1.390 68 S HN 0.008 8.316 8.310 -0.003 0.000 0.523 69 S N 4.205 119.908 115.700 0.004 0.000 2.549 69 S HA -0.014 4.459 4.470 0.005 0.000 0.283 69 S C 0.418 175.021 174.600 0.005 0.000 1.320 69 S CA 0.811 59.015 58.200 0.006 0.000 1.058 69 S CB 0.797 64.002 63.200 0.009 0.000 0.882 69 S HN 0.044 8.357 8.310 0.005 0.000 0.498 70 G N 0.000 108.803 108.800 0.004 0.000 5.446 70 G HA2 0.000 nan 3.960 nan 0.000 0.244 70 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 70 G CA 0.000 45.102 45.100 0.004 0.000 0.502 70 G HN 0.000 8.293 8.290 0.004 0.000 0.925