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 1x48_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGYIG LVNSFAQKKK LSVNYEQCEP NSELPQRFIC KCKIGQTMYG DATA SEQUENCE TGSGVTKQEA KQLAAKEAYQ KLLKSPPKTA GTSGPSSG 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 0.244 1 G HA3 0.000 3.943 3.960 -0.029 0.000 0.244 1 G C 0.000 174.887 174.900 -0.021 0.000 0.946 1 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 2 S N -0.536 115.149 115.700 -0.025 0.000 2.656 2 S HA 0.246 4.705 4.470 -0.018 0.000 0.273 2 S C -0.943 173.638 174.600 -0.031 0.000 1.168 2 S CA -0.250 57.939 58.200 -0.019 0.000 0.817 2 S CB 1.784 64.981 63.200 -0.004 0.000 1.146 2 S HN 0.071 8.364 8.310 -0.030 0.000 0.475 3 S N 0.728 116.419 115.700 -0.016 0.000 3.550 3 S HA -0.372 4.112 4.470 0.022 0.000 0.372 3 S C -1.236 173.274 174.600 -0.149 0.000 0.966 3 S CA 0.427 58.615 58.200 -0.019 0.000 1.229 3 S CB -0.957 62.268 63.200 0.043 0.000 0.917 3 S HN 0.340 8.650 8.310 -0.000 0.000 0.496 4 G N -3.205 105.512 108.800 -0.139 0.000 2.705 4 G HA2 -0.273 3.596 3.960 -0.152 0.000 0.686 4 G HA3 -0.273 3.486 3.960 -0.335 0.000 0.686 4 G C -0.531 174.283 174.900 -0.144 0.000 1.285 4 G CA -0.665 44.316 45.100 -0.197 0.000 0.800 4 G HN -0.395 7.847 8.290 -0.079 0.000 0.611 5 S N 0.225 115.855 115.700 -0.118 0.000 2.400 5 S HA -0.146 4.283 4.470 -0.067 0.000 0.232 5 S C 0.557 175.102 174.600 -0.093 0.000 1.025 5 S CA 2.274 60.423 58.200 -0.085 0.000 0.993 5 S CB 0.303 63.463 63.200 -0.066 0.000 0.808 5 S HN 0.182 8.421 8.310 -0.118 0.000 0.478 6 S N -2.157 113.466 115.700 -0.129 0.000 2.930 6 S HA 0.064 4.480 4.470 -0.090 0.000 0.253 6 S C -0.012 174.491 174.600 -0.162 0.000 1.083 6 S CA 0.011 58.139 58.200 -0.120 0.000 0.836 6 S CB 1.834 64.973 63.200 -0.101 0.000 0.814 6 S HN -0.580 7.609 8.310 -0.165 0.022 0.467 7 G N 1.245 109.877 108.800 -0.280 0.000 2.440 7 G HA2 -0.128 3.603 3.960 -0.645 0.000 0.684 7 G HA3 -0.128 3.694 3.960 -0.230 0.000 0.684 7 G C -0.243 174.393 174.900 -0.440 0.000 1.309 7 G CA -0.635 44.220 45.100 -0.407 0.000 0.931 7 G HN -0.627 7.482 8.290 -0.302 0.000 0.612 8 Y N -0.704 119.488 120.300 -0.179 0.000 2.337 8 Y HA -0.289 3.990 4.550 -0.452 0.000 0.293 8 Y C 1.756 177.566 175.900 -0.151 0.000 1.123 8 Y CA 1.988 59.910 58.100 -0.296 0.000 1.201 8 Y CB -0.131 38.134 38.460 -0.324 0.000 1.011 8 Y HN 0.422 8.406 8.280 -0.492 0.000 0.545 9 I N -1.790 118.834 120.570 0.089 0.000 2.191 9 I HA -0.427 3.800 4.170 0.095 0.000 0.248 9 I C 2.236 178.380 176.117 0.045 0.000 1.061 9 I CA 1.994 63.333 61.300 0.064 0.000 1.329 9 I CB -1.268 36.748 38.000 0.027 0.000 1.024 9 I HN -0.077 8.201 8.210 0.114 0.000 0.423 10 G N -4.159 104.644 108.800 0.005 0.000 2.545 10 G HA2 -0.063 3.920 3.960 0.038 0.000 0.212 10 G HA3 -0.063 3.894 3.960 -0.006 0.000 0.212 10 G C 0.817 175.742 174.900 0.041 0.000 1.144 10 G CA 0.620 45.731 45.100 0.017 0.000 0.813 10 G HN -0.723 7.531 8.290 -0.031 0.017 0.531 11 L N 2.478 123.695 121.223 -0.010 0.000 2.011 11 L HA -0.514 3.858 4.340 0.054 0.000 0.225 11 L C 2.381 179.381 176.870 0.218 0.000 1.084 11 L CA 2.811 57.666 54.840 0.026 0.000 0.791 11 L CB -0.280 41.588 42.059 -0.318 0.000 0.898 11 L HN -0.840 7.244 8.230 -0.070 0.103 0.440 12 V N -2.440 117.595 119.914 0.202 0.000 2.219 12 V HA -0.703 3.583 4.120 0.276 0.000 0.248 12 V C 1.568 177.794 176.094 0.220 0.000 1.053 12 V CA 4.888 67.325 62.300 0.227 0.000 1.009 12 V CB -0.309 31.604 31.823 0.149 0.000 0.636 12 V HN -0.574 7.696 8.190 0.133 0.000 0.445 13 N N -1.788 117.015 118.700 0.171 0.000 2.073 13 N HA -0.443 4.386 4.740 0.150 0.000 0.199 13 N C 2.298 177.884 175.510 0.127 0.000 1.023 13 N CA 3.280 56.416 53.050 0.143 0.000 0.880 13 N CB -0.223 38.331 38.487 0.112 0.000 1.052 13 N HN 0.004 8.483 8.380 0.164 0.000 0.449 14 S N -0.386 115.392 115.700 0.131 0.000 2.414 14 S HA -0.203 4.307 4.470 0.066 0.000 0.227 14 S C 1.958 176.632 174.600 0.123 0.000 1.022 14 S CA 3.240 61.501 58.200 0.102 0.000 0.958 14 S CB 0.137 63.385 63.200 0.081 0.000 0.797 14 S HN -0.326 8.067 8.310 0.134 -0.002 0.493 15 F N 4.465 124.455 119.950 0.065 0.000 2.075 15 F HA -0.416 4.154 4.527 0.071 0.000 0.297 15 F C 0.816 176.628 175.800 0.021 0.000 1.113 15 F CA 3.980 62.020 58.000 0.067 0.000 1.218 15 F CB -0.035 39.036 39.000 0.118 0.000 0.984 15 F HN 0.288 8.566 8.300 0.358 0.236 0.472 16 A N -2.205 120.769 122.820 0.256 0.000 1.859 16 A HA -0.469 3.934 4.320 0.139 0.000 0.217 16 A C 2.243 179.848 177.584 0.036 0.000 1.198 16 A CA 3.494 55.602 52.037 0.118 0.000 0.629 16 A CB -1.187 17.849 19.000 0.061 0.000 0.830 16 A HN 0.535 8.857 8.150 0.286 0.000 0.446 17 Q N -1.294 118.524 119.800 0.031 0.000 2.096 17 Q HA -0.380 3.963 4.340 0.004 0.000 0.208 17 Q C 2.983 178.964 176.000 -0.032 0.000 0.993 17 Q CA 3.045 58.849 55.803 0.003 0.000 0.862 17 Q CB -0.398 28.347 28.738 0.011 0.000 0.915 17 Q HN -0.455 7.850 8.270 0.057 0.000 0.416 18 K N -0.739 119.619 120.400 -0.070 0.000 2.063 18 K HA -0.244 4.021 4.320 -0.091 0.000 0.208 18 K C 1.921 178.443 176.600 -0.131 0.000 1.048 18 K CA 2.656 58.867 56.287 -0.127 0.000 0.928 18 K CB 0.046 32.407 32.500 -0.231 0.000 0.713 18 K HN -0.531 7.684 8.250 -0.057 0.000 0.442 19 K N -3.758 116.562 120.400 -0.134 0.000 2.520 19 K HA 0.069 4.334 4.320 -0.092 0.000 0.205 19 K C -0.996 175.585 176.600 -0.031 0.000 1.035 19 K CA -0.455 55.782 56.287 -0.083 0.000 1.188 19 K CB -0.309 32.159 32.500 -0.054 0.000 0.894 19 K HN -0.365 7.714 8.250 -0.136 0.089 0.497 20 K N -3.674 116.709 120.400 -0.029 0.000 3.010 20 K HA -0.451 3.917 4.320 -0.012 -0.055 0.255 20 K C -0.748 175.849 176.600 -0.005 0.000 0.929 20 K CA 1.114 57.393 56.287 -0.014 0.000 0.687 20 K CB -2.738 29.754 32.500 -0.014 0.000 1.304 20 K HN -0.200 7.808 8.250 -0.042 0.217 0.479 21 L N -3.171 118.051 121.223 -0.001 0.000 2.416 21 L HA 0.151 4.489 4.340 -0.002 0.000 0.263 21 L C 0.224 177.086 176.870 -0.012 0.000 1.065 21 L CA -0.875 53.963 54.840 -0.004 0.000 0.798 21 L CB 1.891 43.948 42.059 -0.003 0.000 1.267 21 L HN -0.301 7.802 8.230 0.001 0.128 0.467 22 S N 0.914 116.597 115.700 -0.027 0.000 2.530 22 S HA 0.174 4.633 4.470 -0.019 0.000 0.322 22 S C -1.749 172.809 174.600 -0.070 0.000 1.085 22 S CA -0.510 57.671 58.200 -0.031 0.000 1.096 22 S CB 0.692 63.880 63.200 -0.019 0.000 0.988 22 S HN 0.020 8.312 8.310 -0.031 0.000 0.466 23 V N 6.025 125.894 119.914 -0.075 0.000 2.435 23 V HA 0.174 4.292 4.120 -0.208 -0.123 0.290 23 V C -1.307 174.683 176.094 -0.172 0.000 1.030 23 V CA -1.384 60.820 62.300 -0.159 0.000 0.881 23 V CB 1.478 33.216 31.823 -0.141 0.000 0.983 23 V HN 0.365 8.532 8.190 -0.038 0.000 0.445 24 N N 7.804 126.337 118.700 -0.278 0.000 2.262 24 N HA 0.366 5.062 4.740 -0.074 0.000 0.295 24 N C -2.153 173.135 175.510 -0.370 0.000 1.161 24 N CA -1.404 51.530 53.050 -0.194 0.000 0.767 24 N CB 3.954 42.395 38.487 -0.077 0.000 1.499 24 N HN 0.389 8.575 8.380 -0.323 0.000 0.476 25 Y N 0.023 120.339 120.300 0.026 0.000 2.363 25 Y HA 0.420 5.188 4.550 0.035 -0.197 0.325 25 Y C -0.355 175.567 175.900 0.037 0.000 0.984 25 Y CA -0.917 57.203 58.100 0.032 0.000 1.248 25 Y CB 1.208 39.686 38.460 0.030 0.000 1.116 25 Y HN 0.323 8.689 8.280 0.144 0.000 0.470 26 E N 4.831 125.120 120.200 0.149 0.000 2.283 26 E HA 0.194 4.605 4.350 0.102 0.000 0.278 26 E C -1.556 175.118 176.600 0.122 0.000 1.027 26 E CA -1.370 55.095 56.400 0.109 0.000 0.843 26 E CB 2.416 32.156 29.700 0.067 0.000 1.062 26 E HN 0.245 8.673 8.360 0.113 0.000 0.401 27 Q N 6.410 126.274 119.800 0.107 0.000 2.368 27 Q HA 0.449 5.085 4.340 0.124 -0.221 0.263 27 Q C -0.965 175.077 176.000 0.070 0.000 1.009 27 Q CA -1.374 54.495 55.803 0.111 0.000 0.818 27 Q CB 1.558 30.379 28.738 0.139 0.000 1.239 27 Q HN 0.328 8.654 8.270 0.094 0.000 0.464 28 C N 7.037 126.367 119.300 0.050 0.000 2.379 28 C HA 0.215 4.681 4.460 0.010 0.000 0.323 28 C C -0.810 174.164 174.990 -0.026 0.000 1.262 28 C CA -1.683 57.343 59.018 0.013 0.000 1.581 28 C CB 1.591 29.340 27.740 0.016 0.000 2.221 28 C HN 0.062 8.331 8.230 0.064 0.000 0.497 29 E N 7.097 127.261 120.200 -0.060 0.000 2.266 29 E HA 0.300 4.553 4.350 -0.162 0.000 0.277 29 E C -1.861 174.691 176.600 -0.080 0.000 1.018 29 E CA -2.885 53.445 56.400 -0.117 0.000 0.840 29 E CB -0.166 29.444 29.700 -0.150 0.000 1.082 29 E HN 0.074 8.408 8.360 -0.043 0.000 0.395 30 P HA 0.109 4.504 4.420 -0.040 0.000 0.271 30 P C -0.595 176.674 177.300 -0.052 0.000 1.233 30 P CA -0.461 62.604 63.100 -0.057 0.000 0.764 30 P CB 0.970 32.636 31.700 -0.056 0.000 0.825 31 N N 1.886 120.565 118.700 -0.036 0.000 2.036 31 N HA -0.401 4.320 4.740 -0.032 0.000 0.199 31 N C 0.518 176.010 175.510 -0.031 0.000 1.036 31 N CA 2.136 55.168 53.050 -0.030 0.000 0.870 31 N CB -0.129 38.346 38.487 -0.021 0.000 1.055 31 N HN 0.279 8.641 8.380 -0.030 0.000 0.436 32 S N 0.251 115.935 115.700 -0.027 0.000 2.673 32 S HA -0.127 4.331 4.470 -0.020 0.000 0.308 32 S C 0.692 175.273 174.600 -0.031 0.000 1.246 32 S CA -0.023 58.162 58.200 -0.024 0.000 1.077 32 S CB 0.409 63.597 63.200 -0.020 0.000 0.814 32 S HN -0.351 7.944 8.310 -0.025 0.000 0.503 33 E N 4.795 124.980 120.200 -0.026 0.000 2.063 33 E HA -0.357 3.973 4.350 -0.034 0.000 0.221 33 E C -0.038 176.543 176.600 -0.032 0.000 1.052 33 E CA 2.648 59.030 56.400 -0.029 0.000 0.891 33 E CB 0.241 29.929 29.700 -0.020 0.000 0.792 33 E HN 0.248 8.595 8.360 -0.022 0.000 0.482 34 L N -4.529 116.681 121.223 -0.022 0.000 2.301 34 L HA 0.299 4.624 4.340 -0.025 0.000 0.264 34 L C -1.875 174.986 176.870 -0.015 0.000 1.016 34 L CA -1.948 52.881 54.840 -0.019 0.000 0.821 34 L CB 1.026 43.078 42.059 -0.011 0.000 1.346 34 L HN -0.148 8.071 8.230 -0.018 0.000 0.429 35 P HA 0.104 4.520 4.420 -0.007 0.000 0.282 35 P C -1.933 175.354 177.300 -0.022 0.000 1.286 35 P CA -0.706 62.388 63.100 -0.009 0.000 0.777 35 P CB 0.782 32.482 31.700 -0.000 0.000 1.184 36 Q N -0.421 119.370 119.800 -0.016 0.000 2.372 36 Q HA 0.183 4.475 4.340 -0.080 0.000 0.259 36 Q C -0.499 175.493 176.000 -0.013 0.000 0.993 36 Q CA -0.650 55.129 55.803 -0.041 0.000 0.854 36 Q CB 0.773 29.495 28.738 -0.026 0.000 1.231 36 Q HN 0.172 8.442 8.270 0.000 0.000 0.462 37 R N 2.218 122.687 120.500 -0.052 0.000 2.538 37 R HA 0.239 4.643 4.340 0.107 0.000 0.292 37 R C -1.326 174.956 176.300 -0.029 0.000 1.008 37 R CA -0.831 55.282 56.100 0.021 0.000 0.896 37 R CB 1.472 31.789 30.300 0.028 0.000 1.187 37 R HN 0.059 8.268 8.270 -0.101 0.000 0.440 38 F N 3.694 123.648 119.950 0.006 0.000 2.418 38 F HA 0.031 4.564 4.527 0.009 0.000 0.341 38 F C -1.019 174.789 175.800 0.013 0.000 1.120 38 F CA 0.483 58.488 58.000 0.008 0.000 1.232 38 F CB 2.088 41.091 39.000 0.004 0.000 1.175 38 F HN -0.206 8.340 8.300 0.411 0.000 0.569 39 I N -0.759 119.921 120.570 0.182 0.000 2.619 39 I HA 0.391 4.746 4.170 0.122 -0.112 0.292 39 I C -1.435 174.765 176.117 0.138 0.000 1.100 39 I CA -0.712 60.662 61.300 0.124 0.000 1.043 39 I CB 4.170 42.208 38.000 0.064 0.000 1.239 39 I HN 0.154 8.469 8.210 0.175 0.000 0.420 40 C N 5.971 125.350 119.300 0.131 0.000 2.381 40 C HA 0.780 5.569 4.460 0.158 -0.234 0.328 40 C C -1.373 173.722 174.990 0.174 0.000 1.190 40 C CA -2.134 56.979 59.018 0.158 0.000 1.369 40 C CB 2.704 30.532 27.740 0.147 0.000 2.029 40 C HN 0.928 9.229 8.230 0.118 0.000 0.448 41 K N 5.954 126.449 120.400 0.158 0.000 2.240 41 K HA 0.366 4.841 4.320 0.117 -0.084 0.271 41 K C -0.816 175.841 176.600 0.096 0.000 1.018 41 K CA -1.353 55.005 56.287 0.118 0.000 0.874 41 K CB 1.337 33.881 32.500 0.072 0.000 1.098 41 K HN 1.050 9.388 8.250 0.147 0.000 0.458 42 C N 4.591 123.925 119.300 0.056 0.000 2.373 42 C HA 0.673 5.073 4.460 -0.434 -0.201 0.354 42 C C -0.478 174.449 174.990 -0.104 0.000 1.249 42 C CA -2.325 56.592 59.018 -0.170 0.000 1.784 42 C CB 0.501 28.165 27.740 -0.126 0.000 2.408 42 C HN 0.688 8.880 8.230 0.098 0.097 0.542 43 K N 6.451 126.754 120.400 -0.161 0.000 2.323 43 K HA 0.782 5.305 4.320 0.073 -0.159 0.259 43 K C -1.190 175.349 176.600 -0.102 0.000 0.947 43 K CA -1.391 54.872 56.287 -0.041 0.000 0.819 43 K CB 3.391 35.884 32.500 -0.012 0.000 1.109 43 K HN 0.767 8.744 8.250 -0.274 0.108 0.429 44 I N 4.564 125.100 120.570 -0.058 0.000 2.307 44 I HA 0.442 4.700 4.170 -0.191 -0.202 0.287 44 I C 0.123 176.231 176.117 -0.015 0.000 1.054 44 I CA -2.621 58.570 61.300 -0.181 0.000 1.218 44 I CB -1.351 36.274 38.000 -0.625 0.000 1.398 44 I HN 0.393 8.698 8.210 0.158 0.000 0.475 45 G N 7.252 116.040 108.800 -0.021 0.000 2.324 45 G HA2 -0.315 3.646 3.960 0.001 0.000 0.292 45 G HA3 -0.315 3.660 3.960 0.024 0.000 0.292 45 G C 0.109 175.031 174.900 0.036 0.000 1.079 45 G CA 0.209 45.317 45.100 0.013 0.000 1.026 45 G HN 0.304 8.563 8.290 -0.052 0.000 0.506 46 Q N -5.149 114.666 119.800 0.026 0.000 2.494 46 Q HA -0.534 3.818 4.340 0.021 0.000 0.266 46 Q C -1.612 174.417 176.000 0.050 0.000 1.053 46 Q CA 0.853 56.673 55.803 0.030 0.000 1.029 46 Q CB -0.772 27.980 28.738 0.022 0.000 1.423 46 Q HN 0.309 8.585 8.270 0.008 0.000 0.516 47 T N -0.822 113.789 114.554 0.095 0.000 2.812 47 T HA 0.158 4.542 4.350 0.057 0.000 0.282 47 T C -1.702 173.103 174.700 0.174 0.000 0.990 47 T CA -1.499 60.677 62.100 0.127 0.000 0.960 47 T CB 2.058 71.055 68.868 0.216 0.000 0.948 47 T HN -0.337 7.827 8.240 0.098 0.135 0.438 48 M N 7.662 127.295 119.600 0.056 0.000 2.251 48 M HA -0.169 4.362 4.480 0.086 0.000 0.346 48 M C -1.440 174.858 176.300 -0.003 0.000 1.499 48 M CA 1.679 57.006 55.300 0.045 0.000 1.128 48 M CB 0.127 32.724 32.600 -0.005 0.000 1.809 48 M HN 0.627 8.921 8.290 0.007 0.000 0.464 49 Y N 5.612 125.886 120.300 -0.043 0.000 2.583 49 Y HA 0.201 4.723 4.550 -0.046 0.000 0.270 49 Y C 0.053 175.931 175.900 -0.035 0.000 1.113 49 Y CA 1.146 59.218 58.100 -0.046 0.000 1.307 49 Y CB 2.666 41.090 38.460 -0.060 0.000 1.369 49 Y HN -0.077 8.347 8.280 0.241 0.000 0.506 50 G N -5.108 103.784 108.800 0.153 0.000 2.605 50 G HA2 0.390 4.387 3.960 0.062 0.000 0.296 50 G HA3 0.390 4.584 3.960 0.098 -0.174 0.296 50 G C -2.766 172.181 174.900 0.080 0.000 1.304 50 G CA -0.891 44.264 45.100 0.091 0.000 0.941 50 G HN -0.596 7.797 8.290 0.172 0.000 0.475 51 T N 2.464 117.059 114.554 0.067 0.000 3.050 51 T HA 0.153 4.556 4.350 0.089 0.000 0.310 51 T C -1.050 173.692 174.700 0.070 0.000 0.978 51 T CA 0.052 62.194 62.100 0.070 0.000 1.013 51 T CB 2.506 71.402 68.868 0.048 0.000 1.000 51 T HN -0.508 7.946 8.240 0.055 -0.181 0.447 52 G N 4.665 113.520 108.800 0.090 0.000 2.389 52 G HA2 0.376 4.373 3.960 0.062 0.000 0.328 52 G HA3 0.376 4.639 3.960 0.085 -0.252 0.328 52 G C -2.380 172.565 174.900 0.074 0.000 1.133 52 G CA -1.226 43.921 45.100 0.078 0.000 0.891 52 G HN 0.700 9.059 8.290 0.115 0.000 0.485 53 S N 1.359 117.097 115.700 0.062 0.000 2.677 53 S HA 0.497 5.140 4.470 0.082 -0.124 0.283 53 S C -1.110 173.528 174.600 0.063 0.000 1.159 53 S CA -1.318 56.921 58.200 0.065 0.000 1.001 53 S CB 2.804 66.034 63.200 0.049 0.000 1.032 53 S HN 0.082 8.424 8.310 0.053 0.000 0.487 54 G N 1.401 110.252 108.800 0.084 0.000 2.721 54 G HA2 0.418 4.413 3.960 0.059 0.000 0.296 54 G HA3 0.418 4.416 3.960 0.063 0.000 0.296 54 G C -1.597 173.371 174.900 0.113 0.000 1.383 54 G CA -0.153 44.993 45.100 0.077 0.000 0.788 54 G HN 0.387 8.744 8.290 0.113 0.000 0.500 55 V N -7.383 112.588 119.914 0.094 0.000 2.809 55 V HA -0.029 4.172 4.120 0.134 0.000 0.256 55 V C -1.317 174.895 176.094 0.195 0.000 1.080 55 V CA 1.781 64.155 62.300 0.125 0.000 1.102 55 V CB 0.378 32.246 31.823 0.075 0.000 0.705 55 V HN 0.186 8.414 8.190 0.064 0.000 0.475 56 T N -1.178 113.435 114.554 0.099 0.000 2.900 56 T HA 0.175 4.439 4.350 -0.143 0.000 0.295 56 T C -0.196 174.417 174.700 -0.145 0.000 1.044 56 T CA -1.358 60.690 62.100 -0.087 0.000 0.995 56 T CB 3.558 72.338 68.868 -0.147 0.000 1.072 56 T HN -0.910 7.334 8.240 0.069 0.037 0.473 57 K N 5.590 125.685 120.400 -0.509 0.000 2.015 57 K HA -0.538 3.806 4.320 0.040 0.000 0.220 57 K C 1.640 178.156 176.600 -0.139 0.000 1.055 57 K CA 4.903 61.043 56.287 -0.244 0.000 0.951 57 K CB -0.095 32.169 32.500 -0.394 0.000 0.725 57 K HN 0.551 8.042 8.250 -1.264 0.000 0.449 58 Q N -2.063 117.625 119.800 -0.186 0.000 1.991 58 Q HA -0.359 3.894 4.340 -0.144 0.000 0.213 58 Q C 1.773 177.721 176.000 -0.086 0.000 1.022 58 Q CA 3.926 59.649 55.803 -0.134 0.000 0.877 58 Q CB -0.540 28.122 28.738 -0.127 0.000 0.970 58 Q HN 0.140 8.254 8.270 -0.260 0.000 0.414 59 E N -2.681 117.481 120.200 -0.063 0.000 2.147 59 E HA -0.367 3.969 4.350 -0.024 0.000 0.199 59 E C 1.537 178.137 176.600 -0.001 0.000 1.005 59 E CA 3.284 59.669 56.400 -0.024 0.000 0.810 59 E CB -0.670 29.026 29.700 -0.007 0.000 0.736 59 E HN 0.462 8.774 8.360 -0.080 0.000 0.460 60 A N -0.694 122.133 122.820 0.011 0.000 1.821 60 A HA -0.345 4.007 4.320 0.053 0.000 0.215 60 A C 1.658 179.260 177.584 0.031 0.000 1.214 60 A CA 3.098 55.162 52.037 0.044 0.000 0.608 60 A CB -0.679 18.374 19.000 0.089 0.000 0.862 60 A HN -0.217 7.820 8.150 0.000 0.113 0.448 61 K N -0.571 119.823 120.400 -0.011 0.000 2.097 61 K HA -0.525 3.813 4.320 0.030 0.000 0.214 61 K C 2.474 179.028 176.600 -0.078 0.000 1.052 61 K CA 3.369 59.599 56.287 -0.093 0.000 0.932 61 K CB -0.245 32.069 32.500 -0.309 0.000 0.716 61 K HN -0.267 7.973 8.250 -0.016 0.000 0.455 62 Q N -2.533 117.225 119.800 -0.071 0.000 1.956 62 Q HA -0.382 3.930 4.340 -0.048 0.000 0.208 62 Q C 2.707 178.732 176.000 0.042 0.000 0.998 62 Q CA 3.139 58.926 55.803 -0.027 0.000 0.855 62 Q CB 0.035 28.758 28.738 -0.025 0.000 0.928 62 Q HN -0.160 8.056 8.270 -0.080 0.006 0.418 63 L N -1.394 119.856 121.223 0.045 0.000 2.021 63 L HA -0.511 3.867 4.340 0.063 0.000 0.215 63 L C 1.845 178.766 176.870 0.085 0.000 1.074 63 L CA 2.896 57.773 54.840 0.061 0.000 0.760 63 L CB -0.634 41.454 42.059 0.048 0.000 0.889 63 L HN -0.665 7.582 8.230 0.028 0.000 0.433 64 A N -2.138 120.750 122.820 0.113 0.000 1.923 64 A HA -0.511 3.927 4.320 0.121 -0.046 0.222 64 A C 1.591 179.274 177.584 0.165 0.000 1.258 64 A CA 3.090 55.222 52.037 0.159 0.000 0.670 64 A CB -1.087 18.071 19.000 0.264 0.000 0.834 64 A HN -0.011 8.198 8.150 0.100 0.000 0.470 65 A N -1.861 121.081 122.820 0.204 0.000 1.851 65 A HA -0.453 3.975 4.320 0.179 0.000 0.216 65 A C 1.738 179.400 177.584 0.131 0.000 1.195 65 A CA 3.321 55.467 52.037 0.182 0.000 0.622 65 A CB -1.114 18.001 19.000 0.192 0.000 0.831 65 A HN -0.283 7.998 8.150 0.216 -0.001 0.444 66 K N -0.822 119.641 120.400 0.104 0.000 2.097 66 K HA -0.448 3.893 4.320 0.034 0.000 0.214 66 K C 2.333 178.924 176.600 -0.015 0.000 1.052 66 K CA 3.582 59.881 56.287 0.020 0.000 0.932 66 K CB -0.453 32.040 32.500 -0.011 0.000 0.716 66 K HN -0.454 7.863 8.250 0.112 0.000 0.455 67 E N -2.397 117.815 120.200 0.021 0.000 2.047 67 E HA -0.244 4.093 4.350 -0.023 0.000 0.191 67 E C 2.333 178.966 176.600 0.055 0.000 0.987 67 E CA 2.707 59.118 56.400 0.018 0.000 0.799 67 E CB -0.005 29.713 29.700 0.030 0.000 0.752 67 E HN -0.737 7.644 8.360 0.045 0.005 0.449 68 A N 0.103 122.980 122.820 0.095 0.000 1.940 68 A HA -0.322 4.139 4.320 0.235 0.000 0.219 68 A C 1.586 179.202 177.584 0.054 0.000 1.176 68 A CA 3.039 55.149 52.037 0.121 0.000 0.631 68 A CB -0.579 18.449 19.000 0.046 0.000 0.814 68 A HN -0.313 7.822 8.150 0.096 0.073 0.446 69 Y N -0.343 119.898 120.300 -0.098 0.000 2.036 69 Y HA -0.569 3.783 4.550 -0.329 0.000 0.273 69 Y C 1.634 177.433 175.900 -0.169 0.000 1.135 69 Y CA 3.752 61.741 58.100 -0.184 0.000 1.106 69 Y CB 0.042 38.450 38.460 -0.086 0.000 0.976 69 Y HN 0.232 8.598 8.280 0.170 0.016 0.483 70 Q N -2.481 117.268 119.800 -0.085 0.000 2.173 70 Q HA -0.498 3.702 4.340 -0.233 0.000 0.208 70 Q C 2.545 178.453 176.000 -0.153 0.000 0.989 70 Q CA 2.999 58.709 55.803 -0.155 0.000 0.872 70 Q CB -0.585 28.104 28.738 -0.081 0.000 0.909 70 Q HN -0.471 7.847 8.270 0.080 0.000 0.420 71 K N -1.088 119.266 120.400 -0.077 0.000 2.103 71 K HA -0.249 4.027 4.320 -0.073 0.000 0.207 71 K C 2.525 179.108 176.600 -0.029 0.000 1.048 71 K CA 2.237 58.503 56.287 -0.036 0.000 0.930 71 K CB -0.506 32.031 32.500 0.062 0.000 0.716 71 K HN -0.357 7.855 8.250 -0.036 0.016 0.444 72 L N -0.654 120.512 121.223 -0.096 0.000 2.044 72 L HA -0.226 4.307 4.340 0.059 -0.157 0.205 72 L C 2.386 179.147 176.870 -0.182 0.000 1.075 72 L CA 2.492 57.244 54.840 -0.146 0.000 0.747 72 L CB 0.018 41.775 42.059 -0.504 0.000 0.903 72 L HN -0.034 7.959 8.230 -0.174 0.133 0.435 73 L N -2.203 118.831 121.223 -0.314 0.000 2.127 73 L HA -0.396 3.847 4.340 -0.161 0.000 0.211 73 L C 1.554 178.363 176.870 -0.103 0.000 1.089 73 L CA 2.634 57.345 54.840 -0.215 0.000 0.757 73 L CB -0.182 41.711 42.059 -0.275 0.000 0.899 73 L HN -0.432 7.519 8.230 -0.466 0.000 0.434 74 K N -2.655 117.687 120.400 -0.097 0.000 2.099 74 K HA -0.068 4.222 4.320 -0.049 0.000 0.203 74 K C 0.200 176.774 176.600 -0.044 0.000 1.047 74 K CA 1.680 57.931 56.287 -0.062 0.000 0.963 74 K CB 1.188 33.648 32.500 -0.066 0.000 0.759 74 K HN -0.472 7.679 8.250 -0.124 0.025 0.451 75 S N -1.161 114.513 115.700 -0.043 0.000 2.395 75 S HA 0.455 4.915 4.470 -0.016 0.000 0.207 75 S C -2.142 172.475 174.600 0.030 0.000 1.454 75 S CA -3.359 54.827 58.200 -0.024 0.000 1.211 75 S CB 0.514 63.675 63.200 -0.065 0.000 1.093 75 S HN -0.205 7.960 8.310 -0.054 0.113 0.472 76 P HA 0.302 4.827 4.420 0.125 -0.030 0.273 76 P C -1.874 175.495 177.300 0.114 0.000 1.250 76 P CA -1.444 61.716 63.100 0.100 0.000 0.793 76 P CB -0.257 31.500 31.700 0.094 0.000 1.011 77 P HA -0.062 4.438 4.420 0.134 0.000 0.268 77 P C -0.730 176.614 177.300 0.073 0.000 1.282 77 P CA -0.468 62.702 63.100 0.116 0.000 0.880 77 P CB -0.099 31.667 31.700 0.111 0.000 0.971 78 K N 4.388 124.822 120.400 0.057 0.000 2.320 78 K HA -0.272 4.068 4.320 0.034 0.000 0.269 78 K C -0.509 176.110 176.600 0.032 0.000 1.182 78 K CA 0.872 57.181 56.287 0.037 0.000 1.190 78 K CB -0.137 32.379 32.500 0.027 0.000 0.850 78 K HN 0.131 8.418 8.250 0.062 0.000 0.467 79 T N 2.287 116.858 114.554 0.028 0.000 2.918 79 T HA 0.143 4.505 4.350 0.021 0.000 0.286 79 T C 0.317 175.025 174.700 0.014 0.000 1.026 79 T CA -0.988 61.125 62.100 0.021 0.000 1.031 79 T CB 1.401 70.280 68.868 0.019 0.000 1.046 79 T HN -0.284 7.974 8.240 0.029 0.000 0.479 80 A N 5.038 127.865 122.820 0.011 0.000 1.855 80 A HA 0.047 4.372 4.320 0.008 0.000 0.215 80 A C -0.273 177.314 177.584 0.006 0.000 1.191 80 A CA 0.748 52.789 52.037 0.008 0.000 0.613 80 A CB 0.283 19.287 19.000 0.006 0.000 0.829 80 A HN 0.435 8.591 8.150 0.011 0.000 0.442 81 G N -2.704 106.099 108.800 0.004 0.000 2.322 81 G HA2 -0.081 3.880 3.960 0.002 0.000 0.289 81 G HA3 -0.081 3.880 3.960 0.002 0.000 0.289 81 G C -1.918 172.982 174.900 -0.000 0.000 1.687 81 G CA -0.711 44.390 45.100 0.002 0.000 0.944 81 G HN -0.314 7.979 8.290 0.004 0.000 0.718 82 T N 1.597 116.150 114.554 -0.003 0.000 2.829 82 T HA 0.414 4.761 4.350 -0.005 0.000 0.282 82 T C -0.822 173.875 174.700 -0.005 0.000 0.990 82 T CA -0.029 62.068 62.100 -0.005 0.000 1.028 82 T CB 0.963 69.825 68.868 -0.010 0.000 0.951 82 T HN -0.103 8.135 8.240 -0.003 0.000 0.460 83 S N 3.081 118.778 115.700 -0.005 0.000 2.548 83 S HA 0.143 4.610 4.470 -0.005 0.000 0.278 83 S C -1.521 173.077 174.600 -0.004 0.000 1.150 83 S CA 0.601 58.799 58.200 -0.004 0.000 0.907 83 S CB 0.778 63.976 63.200 -0.002 0.000 1.108 83 S HN 0.142 8.449 8.310 -0.005 0.000 0.459 84 G N 4.018 112.815 108.800 -0.004 0.000 2.368 84 G HA2 0.076 4.034 3.960 -0.003 0.000 0.301 84 G HA3 0.076 4.033 3.960 -0.004 0.000 0.301 84 G C -1.948 172.949 174.900 -0.004 0.000 1.640 84 G CA 0.327 45.424 45.100 -0.004 0.000 0.941 84 G HN -0.093 8.195 8.290 -0.004 0.000 0.695 85 P HA 0.018 4.436 4.420 -0.004 0.000 0.226 85 P C 0.696 177.993 177.300 -0.004 0.000 1.153 85 P CA 0.396 63.494 63.100 -0.004 0.000 0.777 85 P CB 0.432 32.131 31.700 -0.003 0.000 0.794 86 S N -1.391 114.306 115.700 -0.005 0.000 2.413 86 S HA -0.196 4.271 4.470 -0.005 0.000 0.237 86 S C 0.235 174.831 174.600 -0.006 0.000 1.044 86 S CA 2.056 60.253 58.200 -0.005 0.000 1.024 86 S CB -0.101 63.096 63.200 -0.006 0.000 0.829 86 S HN -0.075 8.181 8.310 -0.005 0.052 0.475 87 S N 0.452 116.148 115.700 -0.007 0.000 2.563 87 S HA 0.168 4.634 4.470 -0.007 0.000 0.279 87 S C -1.682 172.913 174.600 -0.008 0.000 1.155 87 S CA -0.026 58.169 58.200 -0.008 0.000 0.928 87 S CB 2.576 65.770 63.200 -0.010 0.000 1.107 87 S HN -0.852 7.426 8.310 -0.007 0.028 0.462 88 G N 0.000 108.796 108.800 -0.007 0.000 5.446 88 G HA2 0.000 nan 3.960 nan 0.000 0.244 88 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 88 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 88 G HN 0.000 8.286 8.290 -0.006 0.000 0.925