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 1ghh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRIEVTIAKT SPLPAGAIDA LAGELSRRIQ YAFPDNEGHV SVRYAAANNL DATA SEQUENCE SVIGATKEDK QRISEILQET WESADDWFVS E 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 M HA 0.000 4.423 4.480 -0.095 0.000 0.227 1 M C 0.000 176.249 176.300 -0.085 0.000 1.140 1 M CA 0.000 55.226 55.300 -0.123 0.000 0.988 1 M CB 0.000 32.451 32.600 -0.248 0.000 1.302 2 R N 0.688 121.153 120.500 -0.058 0.000 2.534 2 R HA 0.467 4.823 4.340 0.026 0.000 0.301 2 R C -1.896 174.375 176.300 -0.049 0.000 0.961 2 R CA -0.827 55.265 56.100 -0.014 0.000 0.871 2 R CB 3.163 33.469 30.300 0.010 0.000 1.170 2 R HN 0.343 8.571 8.270 -0.069 0.000 0.446 3 I N 4.336 124.880 120.570 -0.043 0.000 2.406 3 I HA 0.407 4.537 4.170 -0.067 0.000 0.290 3 I C -1.584 174.508 176.117 -0.042 0.000 0.999 3 I CA -0.817 60.449 61.300 -0.058 0.000 1.124 3 I CB 2.594 40.547 38.000 -0.079 0.000 1.289 3 I HN 0.712 8.914 8.210 -0.013 0.000 0.441 4 E N 7.415 127.587 120.200 -0.047 0.000 2.199 4 E HA 0.506 4.946 4.350 -0.046 -0.117 0.265 4 E C -1.617 174.947 176.600 -0.060 0.000 0.882 4 E CA -1.305 55.066 56.400 -0.048 0.000 0.759 4 E CB 3.348 33.023 29.700 -0.041 0.000 1.148 4 E HN 0.521 8.851 8.360 -0.050 0.000 0.412 5 V N 4.845 124.715 119.914 -0.072 0.000 2.495 5 V HA 0.591 4.661 4.120 -0.084 0.000 0.298 5 V C -0.937 175.097 176.094 -0.101 0.000 1.031 5 V CA -1.849 60.397 62.300 -0.091 0.000 0.871 5 V CB 2.162 33.920 31.823 -0.108 0.000 0.988 5 V HN 0.849 8.996 8.190 -0.072 0.000 0.432 6 T N 4.251 118.749 114.554 -0.092 0.000 2.824 6 T HA 0.797 5.287 4.350 -0.099 -0.199 0.282 6 T C -0.482 174.169 174.700 -0.082 0.000 0.993 6 T CA -2.359 59.692 62.100 -0.082 0.000 0.967 6 T CB 2.434 71.275 68.868 -0.046 0.000 0.960 6 T HN 0.735 8.923 8.240 -0.086 0.000 0.441 7 I N 6.142 126.668 120.570 -0.074 0.000 2.433 7 I HA 0.352 4.663 4.170 -0.053 -0.172 0.292 7 I C -0.812 175.370 176.117 0.110 0.000 1.001 7 I CA -1.784 59.502 61.300 -0.024 0.000 1.119 7 I CB 4.232 42.189 38.000 -0.071 0.000 1.289 7 I HN 0.230 8.380 8.210 -0.100 0.000 0.438 8 A N 7.353 130.219 122.820 0.077 0.000 2.488 8 A HA 0.139 4.747 4.320 0.080 -0.240 0.249 8 A C 0.884 178.540 177.584 0.121 0.000 1.083 8 A CA -0.178 51.910 52.037 0.084 0.000 0.768 8 A CB 0.492 19.514 19.000 0.037 0.000 1.017 8 A HN 0.464 8.631 8.150 0.029 0.000 0.496 9 K N 6.671 127.119 120.400 0.080 0.000 2.281 9 K HA -0.284 3.926 4.320 -0.182 0.000 0.203 9 K C 1.030 177.580 176.600 -0.084 0.000 1.046 9 K CA 2.501 58.744 56.287 -0.072 0.000 0.938 9 K CB -0.085 32.349 32.500 -0.109 0.000 0.737 9 K HN 0.053 8.351 8.250 0.080 0.000 0.458 10 T N -6.728 107.812 114.554 -0.023 0.000 3.025 10 T HA -0.136 4.194 4.350 -0.034 0.000 0.270 10 T C 0.637 175.333 174.700 -0.006 0.000 1.126 10 T CA 1.427 63.516 62.100 -0.019 0.000 1.105 10 T CB -0.155 68.712 68.868 -0.002 0.000 0.884 10 T HN -0.019 8.182 8.240 0.001 0.040 0.522 11 S N 2.745 118.453 115.700 0.014 0.000 2.269 11 S HA 0.368 4.858 4.470 0.034 0.000 0.194 11 S C -2.673 171.965 174.600 0.064 0.000 1.547 11 S CA -1.959 56.267 58.200 0.045 0.000 1.186 11 S CB 0.664 63.906 63.200 0.069 0.000 1.069 11 S HN -0.401 7.720 8.310 0.023 0.202 0.473 12 P HA -0.000 4.405 4.420 -0.025 0.000 0.276 12 P C -0.967 176.382 177.300 0.082 0.000 1.235 12 P CA -0.338 62.757 63.100 -0.009 0.000 0.772 12 P CB 0.407 32.056 31.700 -0.085 0.000 0.871 13 L N 4.819 126.140 121.223 0.164 0.000 2.331 13 L HA 0.452 4.846 4.340 0.090 0.000 0.275 13 L C -1.318 175.621 176.870 0.115 0.000 1.022 13 L CA -3.028 51.889 54.840 0.128 0.000 0.812 13 L CB -0.127 42.011 42.059 0.132 0.000 1.257 13 L HN -0.377 8.016 8.230 0.272 0.000 0.435 14 P HA -0.114 4.357 4.420 0.086 0.000 0.267 14 P C -0.448 176.927 177.300 0.125 0.000 1.195 14 P CA -0.347 62.816 63.100 0.104 0.000 0.773 14 P CB 0.601 32.380 31.700 0.133 0.000 0.837 15 A N 1.893 124.779 122.820 0.110 0.000 2.510 15 A HA -0.257 4.133 4.320 0.117 0.000 0.232 15 A C -0.465 177.193 177.584 0.123 0.000 1.715 15 A CA 1.265 53.368 52.037 0.109 0.000 1.612 15 A CB -1.859 17.190 19.000 0.081 0.000 0.795 15 A HN 0.473 8.678 8.150 0.093 0.000 0.637 16 G N -2.637 106.254 108.800 0.153 0.000 4.452 16 G HA2 -0.133 3.916 3.960 0.148 0.000 0.157 16 G HA3 -0.133 3.946 3.960 0.198 0.000 0.157 16 G C -0.122 174.918 174.900 0.233 0.000 0.823 16 G CA 0.999 46.208 45.100 0.182 0.000 0.808 16 G HN 0.402 8.678 8.290 0.153 0.106 0.443 17 A N 2.754 125.686 122.820 0.186 0.000 1.930 17 A HA -0.217 4.187 4.320 0.141 0.000 0.217 17 A C 0.755 178.398 177.584 0.097 0.000 1.175 17 A CA 3.036 55.117 52.037 0.073 0.000 0.627 17 A CB 0.075 18.988 19.000 -0.145 0.000 0.815 17 A HN 0.097 8.231 8.150 0.163 0.113 0.443 18 I N -1.549 119.066 120.570 0.075 0.000 2.163 18 I HA -0.526 3.636 4.170 -0.014 0.000 0.243 18 I C 1.298 177.445 176.117 0.049 0.000 1.085 18 I CA 3.728 65.035 61.300 0.012 0.000 1.347 18 I CB -0.991 36.967 38.000 -0.069 0.000 1.044 18 I HN -0.206 8.059 8.210 0.092 0.000 0.408 19 D N -0.840 119.609 120.400 0.082 0.000 2.144 19 D HA -0.308 4.365 4.640 0.055 0.000 0.199 19 D C 1.998 178.386 176.300 0.146 0.000 0.984 19 D CA 3.667 57.722 54.000 0.092 0.000 0.834 19 D CB -0.739 40.118 40.800 0.096 0.000 0.955 19 D HN -0.019 8.407 8.370 0.092 0.000 0.465 20 A N -0.319 122.648 122.820 0.246 0.000 1.898 20 A HA -0.183 4.339 4.320 0.336 0.000 0.216 20 A C 2.110 179.918 177.584 0.374 0.000 1.181 20 A CA 2.868 55.148 52.037 0.406 0.000 0.620 20 A CB -0.457 18.944 19.000 0.668 0.000 0.819 20 A HN -0.459 7.749 8.150 0.244 0.089 0.442 21 L N -0.603 120.807 121.223 0.311 0.000 2.017 21 L HA -0.369 4.099 4.340 0.213 0.000 0.208 21 L C 1.647 178.507 176.870 -0.017 0.000 1.073 21 L CA 2.817 57.763 54.840 0.177 0.000 0.745 21 L CB -0.689 41.462 42.059 0.154 0.000 0.894 21 L HN 0.342 8.547 8.230 0.268 0.186 0.432 22 A N -2.279 120.544 122.820 0.004 0.000 1.933 22 A HA -0.326 3.965 4.320 -0.049 0.000 0.218 22 A C 2.272 179.835 177.584 -0.034 0.000 1.175 22 A CA 3.439 55.460 52.037 -0.027 0.000 0.628 22 A CB -1.026 17.966 19.000 -0.014 0.000 0.814 22 A HN 0.359 8.532 8.150 0.037 0.000 0.444 23 G N -2.120 106.676 108.800 -0.007 0.000 2.402 23 G HA2 -0.350 3.606 3.960 -0.006 0.000 0.216 23 G HA3 -0.350 3.629 3.960 0.032 0.000 0.216 23 G C 1.294 176.137 174.900 -0.094 0.000 1.162 23 G CA 1.819 46.912 45.100 -0.012 0.000 0.777 23 G HN -0.212 8.093 8.290 0.037 0.007 0.539 24 E N 2.646 122.709 120.200 -0.229 0.000 2.072 24 E HA -0.257 3.899 4.350 -0.324 0.000 0.191 24 E C 2.395 178.794 176.600 -0.335 0.000 0.985 24 E CA 2.344 58.468 56.400 -0.459 0.000 0.801 24 E CB -0.286 28.646 29.700 -1.281 0.000 0.750 24 E HN -0.211 8.028 8.360 -0.202 0.000 0.452 25 L N -1.875 119.195 121.223 -0.256 0.000 2.046 25 L HA -0.372 3.871 4.340 -0.161 0.000 0.208 25 L C 2.122 178.941 176.870 -0.085 0.000 1.077 25 L CA 3.169 57.919 54.840 -0.151 0.000 0.747 25 L CB -0.291 41.703 42.059 -0.108 0.000 0.896 25 L HN 0.237 8.317 8.230 -0.251 0.000 0.432 26 S N -0.636 115.022 115.700 -0.070 0.000 2.356 26 S HA -0.424 4.028 4.470 -0.030 0.000 0.223 26 S C 2.329 176.918 174.600 -0.018 0.000 1.032 26 S CA 3.462 61.642 58.200 -0.035 0.000 1.005 26 S CB -0.376 62.811 63.200 -0.021 0.000 0.867 26 S HN -0.074 8.187 8.310 -0.081 0.000 0.449 27 R N 1.480 121.959 120.500 -0.034 0.000 2.081 27 R HA -0.315 4.035 4.340 0.017 0.000 0.235 27 R C 2.709 179.022 176.300 0.021 0.000 1.131 27 R CA 3.367 59.462 56.100 -0.009 0.000 0.960 27 R CB -0.309 29.969 30.300 -0.036 0.000 0.856 27 R HN -0.586 7.647 8.270 -0.063 0.000 0.436 28 R N -1.831 118.659 120.500 -0.018 0.000 2.081 28 R HA -0.262 4.092 4.340 0.023 0.000 0.235 28 R C 2.347 178.717 176.300 0.117 0.000 1.131 28 R CA 2.259 58.373 56.100 0.022 0.000 0.960 28 R CB -0.737 29.543 30.300 -0.034 0.000 0.856 28 R HN -0.512 7.711 8.270 -0.071 0.005 0.436 29 I N 0.451 121.083 120.570 0.103 0.000 2.202 29 I HA -0.368 3.987 4.170 0.309 0.000 0.242 29 I C 1.980 178.235 176.117 0.229 0.000 1.091 29 I CA 2.288 63.703 61.300 0.192 0.000 1.368 29 I CB -1.246 36.797 38.000 0.072 0.000 1.058 29 I HN 0.129 8.281 8.210 0.043 0.084 0.410 30 Q N 0.512 120.386 119.800 0.124 0.000 2.084 30 Q HA -0.387 4.006 4.340 0.088 0.000 0.202 30 Q C 2.192 178.251 176.000 0.098 0.000 0.978 30 Q CA 3.242 59.102 55.803 0.095 0.000 0.844 30 Q CB -0.058 28.712 28.738 0.053 0.000 0.898 30 Q HN -0.025 8.295 8.270 0.083 0.000 0.426 31 Y N -0.893 119.412 120.300 0.009 0.000 2.200 31 Y HA -0.373 4.163 4.550 -0.023 0.000 0.290 31 Y C 1.083 176.941 175.900 -0.069 0.000 1.137 31 Y CA 2.483 60.569 58.100 -0.024 0.000 1.163 31 Y CB 0.134 38.576 38.460 -0.030 0.000 0.988 31 Y HN -0.483 7.939 8.280 0.237 0.000 0.518 32 A N -1.226 121.612 122.820 0.029 0.000 1.929 32 A HA -0.181 3.976 4.320 -0.273 0.000 0.216 32 A C 0.180 177.367 177.584 -0.662 0.000 1.176 32 A CA 1.879 53.744 52.037 -0.286 0.000 0.628 32 A CB 0.800 19.667 19.000 -0.223 0.000 0.816 32 A HN -0.562 7.627 8.150 0.188 0.074 0.444 33 F N -2.776 117.130 119.950 -0.074 0.000 2.363 33 F HA 0.392 4.870 4.527 -0.082 0.000 0.366 33 F C -1.807 173.936 175.800 -0.095 0.000 1.083 33 F CA -2.807 55.144 58.000 -0.080 0.000 1.176 33 F CB 0.728 39.691 39.000 -0.062 0.000 1.432 33 F HN -0.127 8.171 8.300 0.169 0.104 0.482 34 P HA 0.032 4.425 4.420 -0.046 0.000 0.220 34 P C -0.041 177.253 177.300 -0.010 0.000 1.152 34 P CA 1.256 64.326 63.100 -0.050 0.000 0.812 34 P CB 0.457 32.084 31.700 -0.121 0.000 0.792 35 D N -4.072 116.336 120.400 0.014 0.000 2.350 35 D HA -0.021 4.618 4.640 -0.000 0.000 0.213 35 D C -1.441 174.875 176.300 0.028 0.000 1.031 35 D CA -0.371 53.638 54.000 0.016 0.000 0.861 35 D CB 0.203 41.011 40.800 0.013 0.000 0.926 35 D HN 0.363 8.746 8.370 0.020 0.000 0.520 36 N N -0.299 118.433 118.700 0.053 0.000 2.314 36 N HA 0.065 4.800 4.740 -0.007 0.000 0.294 36 N C -1.211 174.269 175.510 -0.050 0.000 1.029 36 N CA -0.438 52.616 53.050 0.005 0.000 0.845 36 N CB 1.827 40.316 38.487 0.003 0.000 1.321 36 N HN -0.762 7.678 8.380 0.101 0.000 0.481 37 E N 3.097 123.243 120.200 -0.090 0.000 2.415 37 E HA -0.119 4.122 4.350 -0.182 0.000 0.260 37 E C -0.556 175.856 176.600 -0.312 0.000 1.016 37 E CA 0.416 56.699 56.400 -0.194 0.000 0.924 37 E CB 0.607 30.213 29.700 -0.158 0.000 0.961 37 E HN 0.103 8.426 8.360 -0.062 0.000 0.459 38 G N 3.678 112.260 108.800 -0.363 0.000 2.370 38 G HA2 0.193 4.120 3.960 -0.292 0.000 0.317 38 G HA3 0.193 4.015 3.960 -0.230 0.000 0.317 38 G C -1.307 173.326 174.900 -0.446 0.000 1.162 38 G CA -0.641 44.257 45.100 -0.336 0.000 0.922 38 G HN -0.014 8.091 8.290 -0.308 0.000 0.454 39 H N 5.075 124.107 119.070 -0.064 0.000 2.539 39 H HA 0.362 4.896 4.556 -0.038 0.000 0.332 39 H C -1.720 173.574 175.328 -0.056 0.000 1.031 39 H CA -0.760 55.259 56.048 -0.049 0.000 1.206 39 H CB 2.102 31.837 29.762 -0.044 0.000 1.446 39 H HN -0.283 7.935 8.280 -0.103 0.000 0.496 40 V N 5.459 125.410 119.914 0.062 0.000 2.417 40 V HA 0.689 5.033 4.120 -0.009 -0.229 0.291 40 V C -0.383 175.711 176.094 -0.000 0.000 1.024 40 V CA -1.418 60.885 62.300 0.005 0.000 0.861 40 V CB 1.833 33.642 31.823 -0.023 0.000 0.985 40 V HN 0.346 8.581 8.190 0.074 0.000 0.436 41 S N 8.598 124.284 115.700 -0.022 0.000 2.526 41 S HA 0.360 4.811 4.470 -0.032 0.000 0.293 41 S C -2.222 172.339 174.600 -0.066 0.000 1.092 41 S CA -0.826 57.351 58.200 -0.038 0.000 0.980 41 S CB 2.765 65.944 63.200 -0.035 0.000 1.048 41 S HN 0.084 8.378 8.310 -0.028 0.000 0.483 42 V N 3.840 123.703 119.914 -0.085 0.000 2.531 42 V HA 0.848 5.138 4.120 -0.133 -0.250 0.301 42 V C -0.526 175.459 176.094 -0.182 0.000 1.034 42 V CA -1.030 61.189 62.300 -0.136 0.000 0.865 42 V CB 2.563 34.300 31.823 -0.143 0.000 0.995 42 V HN 0.376 8.522 8.190 -0.073 0.000 0.424 43 R N 4.757 125.128 120.500 -0.215 0.000 2.739 43 R HA 0.376 4.533 4.340 -0.305 0.000 0.271 43 R C -1.969 174.176 176.300 -0.258 0.000 1.010 43 R CA -1.433 54.528 56.100 -0.233 0.000 0.897 43 R CB 2.719 32.963 30.300 -0.093 0.000 1.236 43 R HN 0.079 8.236 8.270 -0.188 0.000 0.466 44 Y N 1.075 121.366 120.300 -0.015 0.000 2.319 44 Y HA 0.782 5.542 4.550 -0.022 -0.223 0.328 44 Y C 0.434 176.324 175.900 -0.017 0.000 1.133 44 Y CA 0.058 58.148 58.100 -0.016 0.000 1.265 44 Y CB 0.670 39.124 38.460 -0.010 0.000 1.218 44 Y HN 0.256 8.500 8.280 -0.061 0.000 0.508 45 A N 3.172 126.083 122.820 0.152 0.000 2.569 45 A HA 0.407 4.768 4.320 0.069 0.000 0.290 45 A C -1.121 176.499 177.584 0.060 0.000 1.136 45 A CA -1.264 50.818 52.037 0.074 0.000 0.710 45 A CB 1.941 20.959 19.000 0.030 0.000 1.303 45 A HN 0.399 8.657 8.150 0.180 0.000 0.413 46 A N -1.719 121.121 122.820 0.033 0.000 2.019 46 A HA -0.087 4.245 4.320 0.021 0.000 0.219 46 A C -0.331 177.264 177.584 0.018 0.000 1.164 46 A CA 2.514 54.563 52.037 0.021 0.000 0.644 46 A CB -0.036 18.971 19.000 0.012 0.000 0.805 46 A HN 0.466 8.632 8.150 0.027 0.000 0.449 47 A N -3.029 119.800 122.820 0.016 0.000 2.539 47 A HA 0.109 4.434 4.320 0.009 0.000 0.296 47 A C -2.010 175.574 177.584 -0.000 0.000 1.073 47 A CA -1.182 50.859 52.037 0.007 0.000 0.700 47 A CB 2.061 21.061 19.000 0.000 0.000 1.296 47 A HN -0.446 7.691 8.150 0.016 0.023 0.405 48 N N 0.362 119.057 118.700 -0.009 0.000 2.475 48 N HA -0.172 4.751 4.740 -0.035 -0.204 0.267 48 N C -0.886 174.603 175.510 -0.036 0.000 1.169 48 N CA 0.272 53.303 53.050 -0.031 0.000 0.947 48 N CB 0.385 38.846 38.487 -0.043 0.000 1.061 48 N HN 0.196 8.573 8.380 -0.006 0.000 0.466 49 N N 4.067 122.739 118.700 -0.046 0.000 2.405 49 N HA 0.188 4.905 4.740 -0.039 0.000 0.274 49 N C -2.914 172.564 175.510 -0.054 0.000 1.170 49 N CA -0.302 52.722 53.050 -0.042 0.000 0.848 49 N CB 3.976 42.445 38.487 -0.030 0.000 1.629 49 N HN 0.311 8.658 8.380 -0.054 0.000 0.481 50 L N 1.527 122.720 121.223 -0.049 0.000 2.376 50 L HA 0.673 5.111 4.340 -0.061 -0.135 0.275 50 L C -1.409 175.435 176.870 -0.042 0.000 0.987 50 L CA -0.719 54.089 54.840 -0.053 0.000 0.828 50 L CB 2.931 44.957 42.059 -0.055 0.000 1.249 50 L HN 0.210 8.415 8.230 -0.041 0.000 0.409 51 S N 6.922 122.596 115.700 -0.043 0.000 2.519 51 S HA 0.418 4.867 4.470 -0.034 0.000 0.309 51 S C -2.028 172.546 174.600 -0.043 0.000 1.100 51 S CA -1.039 57.138 58.200 -0.038 0.000 1.059 51 S CB 1.568 64.747 63.200 -0.034 0.000 1.008 51 S HN 0.668 8.949 8.310 -0.048 0.000 0.478 52 V N 7.276 127.164 119.914 -0.043 0.000 2.487 52 V HA 0.487 4.706 4.120 -0.063 -0.136 0.298 52 V C -0.983 175.081 176.094 -0.050 0.000 1.028 52 V CA -1.190 61.077 62.300 -0.055 0.000 0.860 52 V CB 1.792 33.578 31.823 -0.061 0.000 0.991 52 V HN 0.356 8.524 8.190 -0.037 0.000 0.427 53 I N 5.705 126.243 120.570 -0.054 0.000 2.436 53 I HA 0.253 4.400 4.170 -0.038 0.000 0.289 53 I C -0.282 175.803 176.117 -0.054 0.000 1.010 53 I CA -1.395 59.878 61.300 -0.044 0.000 1.098 53 I CB 1.222 39.202 38.000 -0.034 0.000 1.266 53 I HN 0.535 8.709 8.210 -0.060 0.000 0.434 54 G N 5.982 114.754 108.800 -0.047 0.000 2.131 54 G HA2 -0.343 3.595 3.960 -0.036 0.000 0.223 54 G HA3 -0.343 3.585 3.960 -0.053 0.000 0.223 54 G C -1.734 173.127 174.900 -0.065 0.000 0.990 54 G CA -0.108 44.963 45.100 -0.049 0.000 0.671 54 G HN 0.620 8.887 8.290 -0.038 0.000 0.521 55 A N -0.257 122.524 122.820 -0.065 0.000 2.386 55 A HA 0.356 4.635 4.320 -0.069 0.000 0.308 55 A C -0.857 176.711 177.584 -0.026 0.000 1.128 55 A CA -0.975 51.021 52.037 -0.067 0.000 0.789 55 A CB 2.407 21.341 19.000 -0.110 0.000 1.325 55 A HN -0.614 7.502 8.150 -0.056 0.000 0.437 56 T N -1.942 112.611 114.554 -0.002 0.000 2.918 56 T HA 0.332 4.686 4.350 0.007 0.000 0.283 56 T C 0.966 175.679 174.700 0.021 0.000 1.001 56 T CA -2.065 60.044 62.100 0.015 0.000 1.041 56 T CB 1.451 70.338 68.868 0.032 0.000 1.028 56 T HN -0.008 8.396 8.240 0.007 -0.160 0.511 57 K N 1.318 121.729 120.400 0.018 0.000 2.063 57 K HA -0.429 3.899 4.320 0.014 0.000 0.208 57 K C 1.942 178.562 176.600 0.032 0.000 1.048 57 K CA 3.920 60.218 56.287 0.019 0.000 0.928 57 K CB -0.542 31.967 32.500 0.014 0.000 0.713 57 K HN 0.474 8.733 8.250 0.014 0.000 0.442 58 E N -1.945 118.279 120.200 0.040 0.000 2.106 58 E HA -0.211 4.163 4.350 0.040 0.000 0.192 58 E C 2.214 178.864 176.600 0.082 0.000 0.984 58 E CA 2.991 59.420 56.400 0.049 0.000 0.806 58 E CB -0.509 29.216 29.700 0.041 0.000 0.750 58 E HN 0.198 8.580 8.360 0.036 0.000 0.458 59 D N 0.099 120.569 120.400 0.116 0.000 2.117 59 D HA -0.226 4.596 4.640 0.304 0.000 0.197 59 D C 2.175 178.575 176.300 0.165 0.000 0.987 59 D CA 3.161 57.295 54.000 0.224 0.000 0.829 59 D CB -0.331 40.603 40.800 0.223 0.000 0.961 59 D HN -0.655 7.691 8.370 0.092 0.080 0.460 60 K N 0.240 120.684 120.400 0.073 0.000 2.057 60 K HA -0.417 3.919 4.320 0.027 0.000 0.207 60 K C 2.284 178.914 176.600 0.049 0.000 1.049 60 K CA 3.272 59.582 56.287 0.039 0.000 0.931 60 K CB 0.005 32.511 32.500 0.011 0.000 0.714 60 K HN -0.075 8.209 8.250 0.057 0.000 0.440 61 Q N -1.551 118.280 119.800 0.051 0.000 2.084 61 Q HA -0.363 3.997 4.340 0.034 0.000 0.202 61 Q C 2.602 178.636 176.000 0.057 0.000 0.978 61 Q CA 3.258 59.087 55.803 0.044 0.000 0.844 61 Q CB -0.081 28.679 28.738 0.036 0.000 0.898 61 Q HN -0.248 7.971 8.270 0.051 0.082 0.426 62 R N 0.325 120.873 120.500 0.079 0.000 2.091 62 R HA -0.221 4.313 4.340 0.058 -0.160 0.238 62 R C 2.398 178.761 176.300 0.105 0.000 1.136 62 R CA 2.142 58.293 56.100 0.084 0.000 0.959 62 R CB -0.787 29.565 30.300 0.086 0.000 0.856 62 R HN -0.331 7.993 8.270 0.089 0.000 0.437 63 I N -0.307 120.346 120.570 0.139 0.000 2.226 63 I HA -0.570 3.688 4.170 0.147 0.000 0.245 63 I C 1.891 178.045 176.117 0.061 0.000 1.100 63 I CA 4.261 65.631 61.300 0.117 0.000 1.374 63 I CB -0.430 37.620 38.000 0.083 0.000 1.057 63 I HN 0.374 8.678 8.210 0.156 0.000 0.413 64 S N 0.244 115.970 115.700 0.045 0.000 2.368 64 S HA -0.374 4.105 4.470 0.014 0.000 0.225 64 S C 2.526 177.152 174.600 0.043 0.000 1.030 64 S CA 4.332 62.550 58.200 0.029 0.000 0.999 64 S CB -0.552 62.662 63.200 0.022 0.000 0.844 64 S HN 0.084 8.351 8.310 0.049 0.073 0.459 65 E N 2.763 122.994 120.200 0.051 0.000 2.077 65 E HA -0.225 4.375 4.350 0.056 -0.217 0.193 65 E C 2.863 179.500 176.600 0.062 0.000 0.989 65 E CA 2.931 59.364 56.400 0.054 0.000 0.800 65 E CB -0.055 29.674 29.700 0.047 0.000 0.746 65 E HN -0.199 8.112 8.360 0.052 0.080 0.452 66 I N 0.193 120.800 120.570 0.062 0.000 2.163 66 I HA -0.401 3.800 4.170 0.052 0.000 0.243 66 I C 2.217 178.370 176.117 0.060 0.000 1.085 66 I CA 4.109 65.444 61.300 0.058 0.000 1.347 66 I CB -0.031 38.009 38.000 0.068 0.000 1.044 66 I HN 0.452 8.522 8.210 0.066 0.181 0.408 67 L N -0.585 120.670 121.223 0.053 0.000 2.042 67 L HA -0.456 3.911 4.340 0.046 0.000 0.210 67 L C 1.693 178.643 176.870 0.132 0.000 1.076 67 L CA 3.648 58.520 54.840 0.053 0.000 0.749 67 L CB -0.488 41.570 42.059 -0.002 0.000 0.893 67 L HN 0.182 8.441 8.230 0.047 0.000 0.432 68 Q N -1.357 118.517 119.800 0.123 0.000 2.020 68 Q HA -0.462 4.031 4.340 0.254 0.000 0.202 68 Q C 2.631 178.754 176.000 0.204 0.000 0.982 68 Q CA 3.757 59.669 55.803 0.182 0.000 0.838 68 Q CB -0.236 28.575 28.738 0.123 0.000 0.899 68 Q HN 0.103 8.342 8.270 0.085 0.083 0.423 69 E N -0.901 119.381 120.200 0.137 0.000 2.077 69 E HA -0.309 4.107 4.350 0.110 0.000 0.193 69 E C 2.710 179.404 176.600 0.157 0.000 0.989 69 E CA 2.876 59.347 56.400 0.119 0.000 0.800 69 E CB 0.031 29.775 29.700 0.073 0.000 0.746 69 E HN 0.113 8.538 8.360 0.107 0.000 0.452 70 T N 2.623 117.271 114.554 0.158 0.000 2.708 70 T HA -0.366 4.063 4.350 0.132 0.000 0.266 70 T C 1.594 176.552 174.700 0.431 0.000 1.037 70 T CA 4.664 66.871 62.100 0.178 0.000 1.146 70 T CB -0.027 68.849 68.868 0.014 0.000 0.865 70 T HN 0.230 8.544 8.240 0.123 0.000 0.435 71 W N 1.153 122.553 121.300 0.167 0.000 2.338 71 W HA -0.400 4.415 4.660 0.258 0.000 0.304 71 W C 1.840 178.455 176.519 0.159 0.000 1.212 71 W CA 2.507 59.962 57.345 0.182 0.000 1.264 71 W CB 0.291 29.810 29.460 0.098 0.000 1.142 71 W HN -0.083 8.369 8.180 0.453 0.000 0.512 72 E N -4.302 115.965 120.200 0.112 0.000 2.358 72 E HA -0.185 4.050 4.350 -0.191 0.000 0.195 72 E C 0.480 177.076 176.600 -0.007 0.000 1.010 72 E CA 1.844 58.224 56.400 -0.033 0.000 0.856 72 E CB 0.213 29.933 29.700 0.035 0.000 0.795 72 E HN -0.339 8.070 8.360 0.240 0.095 0.504 73 S N -2.936 112.836 115.700 0.120 0.000 2.574 73 S HA 0.229 4.732 4.470 0.054 0.000 0.242 73 S C 0.553 175.243 174.600 0.149 0.000 0.982 73 S CA -1.561 56.726 58.200 0.145 0.000 0.977 73 S CB 0.550 63.878 63.200 0.213 0.000 0.814 73 S HN -0.504 7.767 8.310 0.214 0.168 0.464 74 A N 2.445 125.265 122.820 0.000 0.000 1.948 74 A HA -0.378 3.562 4.320 -0.632 0.000 0.220 74 A C 0.985 178.294 177.584 -0.458 0.000 1.177 74 A CA 3.436 55.262 52.037 -0.351 0.000 0.636 74 A CB -0.235 18.535 19.000 -0.383 0.000 0.815 74 A HN -0.743 7.315 8.150 -0.024 0.078 0.449 75 D N -5.698 114.560 120.400 -0.236 0.000 2.310 75 D HA -0.245 4.297 4.640 -0.162 0.000 0.212 75 D C 0.492 176.703 176.300 -0.148 0.000 0.965 75 D CA 1.751 55.650 54.000 -0.170 0.000 0.879 75 D CB -1.110 39.622 40.800 -0.113 0.000 0.921 75 D HN 0.386 8.626 8.370 -0.183 0.020 0.510 76 D N -0.726 119.608 120.400 -0.110 0.000 2.269 76 D HA 0.060 4.680 4.640 -0.034 0.000 0.220 76 D C 1.031 177.347 176.300 0.026 0.000 0.962 76 D CA 2.064 56.051 54.000 -0.021 0.000 0.884 76 D CB 0.930 41.764 40.800 0.057 0.000 1.023 76 D HN -0.431 7.728 8.370 -0.100 0.151 0.484 77 W N -1.977 119.357 121.300 0.057 0.000 2.812 77 W HA -0.089 4.594 4.660 0.039 0.000 0.263 77 W C -0.913 175.683 176.519 0.129 0.000 1.284 77 W CA -0.490 56.898 57.345 0.073 0.000 1.430 77 W CB 0.543 30.050 29.460 0.078 0.000 1.088 77 W HN -0.791 7.391 8.180 0.003 0.000 0.623 78 F N 2.604 121.952 119.950 -1.002 0.000 2.420 78 F HA 0.044 4.169 4.527 -0.671 0.000 0.352 78 F C -1.248 174.338 175.800 -0.358 0.000 1.108 78 F CA -0.111 57.336 58.000 -0.922 0.000 1.162 78 F CB 0.932 39.169 39.000 -1.272 0.000 1.118 78 F HN -0.694 7.035 8.300 -0.952 0.000 0.510 79 V N 6.437 125.715 119.914 -1.061 0.000 2.604 79 V HA 0.307 4.017 4.120 -0.682 0.000 0.305 79 V C -1.378 174.031 176.094 -1.141 0.000 1.043 79 V CA -1.069 60.729 62.300 -0.838 0.000 0.888 79 V CB 1.957 33.573 31.823 -0.345 0.000 0.995 79 V HN 0.062 7.775 8.190 -0.795 0.000 0.429 80 S N 4.435 119.687 115.700 -0.746 0.000 2.513 80 S HA 0.195 4.435 4.470 -0.383 0.000 0.299 80 S C -0.620 173.864 174.600 -0.194 0.000 1.087 80 S CA -0.857 57.086 58.200 -0.428 0.000 1.012 80 S CB 1.786 64.840 63.200 -0.243 0.000 1.044 80 S HN 0.010 7.991 8.310 -0.548 0.000 0.485 81 E N 0.000 120.142 120.200 -0.097 0.000 0.000 81 E HA 0.000 4.311 4.350 -0.066 0.000 0.000 81 E CA 0.000 56.367 56.400 -0.054 0.000 0.000 81 E CB 0.000 29.690 29.700 -0.017 0.000 0.000 81 E HN 0.000 8.321 8.360 -0.065 0.000 0.000