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 1qg1_1_E DATA FIRST_RESID 1 DATA SEQUENCE GSHPWFFGKI PRAKAEEMLS KQRHDGAFLI RESESAPGDF SLSVKFGNDV DATA SEQUENCE QHFKVLRDGA GKYFLWVVKF NSLNELVDYH RSTSVSRNQQ IFLRDIEQVP DATA SEQUENCE QQPT 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 3.945 3.960 -0.024 0.000 0.244 1 G C 0.000 174.860 174.900 -0.066 0.000 0.946 1 G CA 0.000 45.071 45.100 -0.048 0.000 0.502 2 S N 0.980 116.586 115.700 -0.156 0.000 3.407 2 S HA 0.320 4.798 4.470 0.013 0.000 0.315 2 S C -1.955 172.372 174.600 -0.455 0.000 1.211 2 S CA -0.400 57.723 58.200 -0.129 0.000 1.148 2 S CB 1.869 65.031 63.200 -0.063 0.000 1.511 2 S HN -0.055 8.128 8.310 -0.212 0.000 0.604 3 H N 1.767 120.688 119.070 -0.247 0.000 3.021 3 H HA 0.239 4.387 4.556 -0.680 0.000 0.293 3 H C -1.959 173.045 175.328 -0.539 0.000 1.244 3 H CA -1.075 54.656 56.048 -0.528 0.000 1.596 3 H CB 0.860 30.330 29.762 -0.487 0.000 1.720 3 H HN -0.031 8.202 8.280 -0.078 0.000 0.537 4 P HA 0.063 4.387 4.420 -0.160 0.000 0.245 4 P C -1.690 175.487 177.300 -0.205 0.000 1.212 4 P CA 0.173 63.166 63.100 -0.178 0.000 0.774 4 P CB 0.769 32.497 31.700 0.047 0.000 0.999 5 W N -8.401 112.730 121.300 -0.282 0.000 3.826 5 W HA 0.154 4.363 4.660 -0.752 0.000 0.176 5 W C -1.717 174.518 176.519 -0.473 0.000 1.041 5 W CA -1.836 55.123 57.345 -0.644 0.000 1.499 5 W CB 0.360 29.101 29.460 -1.198 0.000 0.617 5 W HN -0.638 6.772 8.180 -1.116 0.100 0.918 6 F N 1.737 121.095 119.950 -0.987 0.000 2.496 6 F HA -0.183 4.510 4.527 -0.046 -0.194 0.344 6 F C -0.903 174.578 175.800 -0.532 0.000 1.155 6 F CA 0.464 58.104 58.000 -0.600 0.000 1.302 6 F CB 0.590 39.058 39.000 -0.887 0.000 1.159 6 F HN -0.570 6.615 8.300 -1.858 0.000 0.595 7 F N 2.913 122.237 119.950 -1.044 0.000 2.495 7 F HA 0.070 4.270 4.527 -0.546 0.000 0.271 7 F C -0.014 175.112 175.800 -1.123 0.000 0.889 7 F CA 0.185 57.705 58.000 -0.799 0.000 1.129 7 F CB 2.451 41.202 39.000 -0.416 0.000 1.169 7 F HN 0.282 7.844 8.300 -1.231 0.000 0.781 8 G N -2.939 105.248 108.800 -1.021 0.000 1.701 8 G HA2 -0.138 3.402 3.960 -0.700 0.000 0.057 8 G HA3 -0.138 3.567 3.960 -0.425 0.000 0.057 8 G C -2.012 172.775 174.900 -0.188 0.000 1.314 8 G CA 0.096 44.827 45.100 -0.616 0.000 1.162 8 G HN -0.613 7.167 8.290 -0.850 0.000 0.358 9 K N 1.588 121.901 120.400 -0.145 0.000 2.724 9 K HA 0.314 4.606 4.320 -0.047 0.000 0.198 9 K C -1.592 174.936 176.600 -0.120 0.000 1.099 9 K CA -0.824 55.410 56.287 -0.088 0.000 1.025 9 K CB -1.652 30.805 32.500 -0.072 0.000 1.509 9 K HN 0.066 8.214 8.250 -0.170 0.000 0.564 10 I N -2.613 117.877 120.570 -0.132 0.000 3.023 10 I HA 0.532 4.592 4.170 -0.183 0.000 0.312 10 I C -2.724 173.317 176.117 -0.127 0.000 1.056 10 I CA -4.319 56.869 61.300 -0.186 0.000 1.033 10 I CB 2.314 40.100 38.000 -0.357 0.000 1.233 10 I HN -0.706 7.448 8.210 -0.095 0.000 0.462 11 P HA 0.284 4.647 4.420 -0.095 0.000 0.285 11 P C 0.257 177.495 177.300 -0.104 0.000 1.259 11 P CA -0.659 62.375 63.100 -0.110 0.000 0.794 11 P CB 0.672 32.308 31.700 -0.107 0.000 0.940 12 R N 4.184 124.615 120.500 -0.115 0.000 2.133 12 R HA -0.479 3.807 4.340 -0.091 0.000 0.247 12 R C 1.950 178.214 176.300 -0.059 0.000 1.151 12 R CA 3.537 59.548 56.100 -0.148 0.000 0.971 12 R CB -1.265 28.797 30.300 -0.396 0.000 0.866 12 R HN 0.475 8.672 8.270 -0.122 0.000 0.447 13 A N -1.478 121.306 122.820 -0.062 0.000 1.908 13 A HA -0.241 4.088 4.320 0.015 0.000 0.218 13 A C 1.833 179.393 177.584 -0.040 0.000 1.181 13 A CA 2.925 54.947 52.037 -0.026 0.000 0.627 13 A CB -0.866 18.110 19.000 -0.040 0.000 0.818 13 A HN 0.298 8.388 8.150 -0.085 0.010 0.445 14 K N -0.698 119.650 120.400 -0.088 0.000 2.063 14 K HA -0.309 3.940 4.320 -0.117 0.000 0.208 14 K C 1.834 178.373 176.600 -0.102 0.000 1.048 14 K CA 2.354 58.558 56.287 -0.138 0.000 0.928 14 K CB -0.576 31.775 32.500 -0.249 0.000 0.713 14 K HN -0.400 7.694 8.250 -0.100 0.095 0.442 15 A N -2.620 120.174 122.820 -0.044 0.000 2.066 15 A HA -0.062 4.352 4.320 0.157 0.000 0.218 15 A C 2.402 180.042 177.584 0.094 0.000 1.157 15 A CA 2.738 54.834 52.037 0.097 0.000 0.670 15 A CB -0.820 18.289 19.000 0.182 0.000 0.804 15 A HN -0.273 7.755 8.150 -0.057 0.088 0.453 16 E N -3.781 116.458 120.200 0.066 0.000 2.435 16 E HA -0.161 4.210 4.350 0.035 0.000 0.195 16 E C 1.078 177.688 176.600 0.015 0.000 1.029 16 E CA 2.078 58.507 56.400 0.048 0.000 0.865 16 E CB -0.141 29.601 29.700 0.070 0.000 0.833 16 E HN -0.092 8.108 8.360 0.043 0.185 0.510 17 E N -0.957 119.246 120.200 0.006 0.000 2.079 17 E HA -0.045 4.301 4.350 -0.006 0.000 0.191 17 E C 1.830 178.434 176.600 0.007 0.000 0.961 17 E CA 2.105 58.502 56.400 -0.006 0.000 0.823 17 E CB 0.863 30.546 29.700 -0.029 0.000 0.789 17 E HN -0.584 7.573 8.360 0.001 0.203 0.459 18 M N -1.962 117.653 119.600 0.025 0.000 2.374 18 M HA -0.213 4.289 4.480 0.036 0.000 0.264 18 M C 2.435 178.767 176.300 0.054 0.000 1.067 18 M CA 1.477 56.811 55.300 0.057 0.000 1.103 18 M CB -0.485 32.200 32.600 0.141 0.000 1.402 18 M HN -0.198 8.102 8.290 0.016 0.000 0.444 19 L N -4.721 116.532 121.223 0.050 0.000 2.375 19 L HA -0.126 4.238 4.340 0.040 0.000 0.215 19 L C 0.966 177.843 176.870 0.012 0.000 1.108 19 L CA 0.802 55.662 54.840 0.033 0.000 0.830 19 L CB -0.266 41.806 42.059 0.022 0.000 0.959 19 L HN -0.716 7.500 8.230 0.050 0.044 0.457 20 S N -3.089 112.614 115.700 0.006 0.000 2.428 20 S HA -0.118 4.351 4.470 -0.002 0.000 0.230 20 S C 1.028 175.627 174.600 -0.002 0.000 1.014 20 S CA 2.260 60.459 58.200 -0.001 0.000 0.957 20 S CB 0.479 63.677 63.200 -0.004 0.000 0.784 20 S HN -0.574 7.582 8.310 0.010 0.160 0.499 21 K N -1.814 118.584 120.400 -0.003 0.000 2.393 21 K HA 0.065 4.379 4.320 -0.010 0.000 0.193 21 K C 0.559 177.144 176.600 -0.026 0.000 1.026 21 K CA -0.146 56.135 56.287 -0.011 0.000 1.064 21 K CB -0.399 32.096 32.500 -0.009 0.000 0.833 21 K HN -0.822 7.411 8.250 0.002 0.018 0.521 22 Q N -0.357 119.428 119.800 -0.024 0.000 2.839 22 Q HA -0.247 4.044 4.340 -0.082 0.000 0.229 22 Q C 1.298 177.240 176.000 -0.097 0.000 1.140 22 Q CA 1.241 57.007 55.803 -0.061 0.000 1.077 22 Q CB 0.176 28.902 28.738 -0.020 0.000 1.335 22 Q HN -0.428 7.664 8.270 -0.007 0.173 0.610 23 R N -0.329 120.040 120.500 -0.217 0.000 2.573 23 R HA 0.131 4.423 4.340 -0.080 0.000 0.224 23 R C -1.181 175.051 176.300 -0.114 0.000 0.904 23 R CA 0.558 56.537 56.100 -0.202 0.000 0.995 23 R CB 0.965 31.092 30.300 -0.289 0.000 1.430 23 R HN 0.517 8.592 8.270 -0.325 0.000 0.631 24 H N 1.461 120.576 119.070 0.076 0.000 2.552 24 H HA 0.331 4.934 4.556 0.078 0.000 0.311 24 H C -1.352 174.053 175.328 0.129 0.000 1.071 24 H CA -2.618 53.485 56.048 0.092 0.000 1.307 24 H CB 0.410 30.228 29.762 0.093 0.000 1.416 24 H HN -0.224 7.751 8.280 -0.509 0.000 0.464 25 D N 1.581 122.130 120.400 0.247 0.000 2.367 25 D HA -0.111 4.766 4.640 0.246 -0.089 0.255 25 D C -0.084 176.414 176.300 0.330 0.000 1.300 25 D CA 0.606 54.759 54.000 0.255 0.000 0.959 25 D CB -0.881 40.039 40.800 0.199 0.000 1.064 25 D HN 0.407 8.912 8.370 0.225 0.000 0.509 26 G N 0.319 109.359 108.800 0.399 0.000 3.751 26 G HA2 -0.184 4.165 3.960 0.668 0.000 0.216 26 G HA3 -0.184 4.070 3.960 0.403 -0.052 0.216 26 G C -1.260 173.892 174.900 0.420 0.000 0.911 26 G CA 0.145 45.527 45.100 0.471 0.000 0.869 26 G HN -0.286 8.209 8.290 0.342 0.000 0.462 27 A N 3.401 126.416 122.820 0.324 0.000 2.616 27 A HA -0.186 4.297 4.320 0.276 0.003 0.234 27 A C -1.971 175.794 177.584 0.302 0.000 1.024 27 A CA 1.962 54.154 52.037 0.260 0.000 0.758 27 A CB 0.118 19.201 19.000 0.139 0.000 0.939 27 A HN -0.270 8.060 8.150 0.300 0.000 0.510 28 F N 0.107 120.136 119.950 0.131 0.000 2.662 28 F HA 1.145 5.918 4.527 0.078 -0.199 0.312 28 F C -2.721 173.189 175.800 0.183 0.000 1.113 28 F CA -2.209 55.865 58.000 0.123 0.000 0.951 28 F CB 4.285 43.358 39.000 0.121 0.000 1.344 28 F HN -0.116 8.191 8.300 0.161 0.090 0.462 29 L N -6.751 114.506 121.223 0.056 0.000 2.540 29 L HA 0.654 4.811 4.340 -0.399 -0.056 0.256 29 L C -2.295 174.888 176.870 0.521 0.000 1.001 29 L CA -1.011 53.815 54.840 -0.025 0.000 0.843 29 L CB 4.017 46.067 42.059 -0.015 0.000 1.436 29 L HN 0.353 8.862 8.230 0.464 0.000 0.410 30 I N 0.340 121.333 120.570 0.705 0.000 2.433 30 I HA 0.396 5.070 4.170 0.668 -0.103 0.292 30 I C -1.429 175.150 176.117 0.770 0.000 1.001 30 I CA -1.319 60.494 61.300 0.855 0.000 1.119 30 I CB 3.344 41.990 38.000 1.078 0.000 1.289 30 I HN -0.112 8.362 8.210 0.601 0.096 0.438 31 R N 5.643 126.497 120.500 0.590 0.000 2.711 31 R HA 0.565 5.089 4.340 0.306 0.000 0.284 31 R C -1.436 175.157 176.300 0.488 0.000 0.968 31 R CA -2.398 53.951 56.100 0.414 0.000 0.924 31 R CB 2.048 32.481 30.300 0.222 0.000 1.162 31 R HN 0.406 8.857 8.270 0.515 0.128 0.465 32 E N 1.830 122.257 120.200 0.377 0.000 2.341 32 E HA 0.037 4.674 4.350 0.351 -0.075 0.279 32 E C -0.423 176.219 176.600 0.070 0.000 1.395 32 E CA -1.138 55.422 56.400 0.268 0.000 1.648 32 E CB 0.199 30.030 29.700 0.220 0.000 1.524 32 E HN -0.115 8.384 8.360 0.232 0.000 0.462 33 S N 0.898 116.643 115.700 0.075 0.000 3.755 33 S HA -0.308 4.160 4.470 -0.003 0.000 0.308 33 S C 0.287 174.874 174.600 -0.022 0.000 0.816 33 S CA 1.862 60.065 58.200 0.005 0.000 1.342 33 S CB -0.339 62.852 63.200 -0.014 0.000 1.606 33 S HN 0.015 8.340 8.310 0.141 0.069 0.476 34 E N 3.780 123.960 120.200 -0.034 0.000 2.338 34 E HA -0.242 4.081 4.350 -0.047 0.000 0.197 34 E C 0.614 177.186 176.600 -0.048 0.000 1.007 34 E CA 1.964 58.334 56.400 -0.049 0.000 0.849 34 E CB -0.089 29.572 29.700 -0.066 0.000 0.774 34 E HN 0.130 8.468 8.360 -0.036 0.000 0.506 35 S N -3.578 112.094 115.700 -0.046 0.000 2.458 35 S HA -0.060 4.385 4.470 -0.042 0.000 0.223 35 S C -0.569 174.008 174.600 -0.037 0.000 1.019 35 S CA 0.548 58.723 58.200 -0.042 0.000 0.937 35 S CB 0.518 63.692 63.200 -0.042 0.000 0.788 35 S HN -0.021 8.216 8.310 -0.046 0.045 0.511 36 A N 1.964 124.760 122.820 -0.039 0.000 2.246 36 A HA 0.160 4.460 4.320 -0.034 0.000 0.291 36 A C -1.687 175.869 177.584 -0.046 0.000 1.103 36 A CA -1.937 50.077 52.037 -0.040 0.000 0.844 36 A CB 0.047 19.022 19.000 -0.043 0.000 1.136 36 A HN -0.553 7.469 8.150 -0.039 0.105 0.500 37 P HA -0.066 4.328 4.420 -0.043 0.000 0.245 37 P C -1.172 176.085 177.300 -0.072 0.000 1.212 37 P CA 0.183 63.253 63.100 -0.049 0.000 0.774 37 P CB 0.566 32.242 31.700 -0.040 0.000 0.999 38 G N -2.288 106.453 108.800 -0.098 0.000 3.175 38 G HA2 -0.073 3.789 3.960 -0.163 0.000 0.235 38 G HA3 -0.073 3.776 3.960 -0.186 0.000 0.235 38 G C -2.033 172.719 174.900 -0.246 0.000 3.842 38 G CA -0.342 44.652 45.100 -0.176 0.000 0.513 38 G HN -0.354 7.803 8.290 -0.083 0.083 0.341 39 D N 2.229 122.526 120.400 -0.172 0.000 2.414 39 D HA 0.317 4.861 4.640 -0.159 0.000 0.232 39 D C -1.439 174.836 176.300 -0.041 0.000 1.070 39 D CA -0.814 53.114 54.000 -0.121 0.000 0.839 39 D CB 1.795 42.573 40.800 -0.037 0.000 1.079 39 D HN -0.654 7.649 8.370 -0.113 0.000 0.521 40 F N 2.123 122.120 119.950 0.080 0.000 2.586 40 F HA -0.161 4.581 4.527 0.166 -0.116 0.344 40 F C 0.537 176.405 175.800 0.114 0.000 1.188 40 F CA 1.705 59.770 58.000 0.109 0.000 1.359 40 F CB 0.723 39.758 39.000 0.058 0.000 1.129 40 F HN 0.220 8.407 8.300 -0.188 0.000 0.609 41 S N -2.924 113.031 115.700 0.426 0.000 2.669 41 S HA 0.453 5.277 4.470 0.250 -0.203 0.266 41 S C -1.952 172.851 174.600 0.338 0.000 1.149 41 S CA -0.324 58.047 58.200 0.286 0.000 0.842 41 S CB 3.281 66.587 63.200 0.176 0.000 1.160 41 S HN 0.197 8.839 8.310 0.553 0.000 0.487 42 L N -0.633 120.769 121.223 0.298 0.000 2.611 42 L HA 0.546 5.285 4.340 0.432 -0.139 0.260 42 L C -2.559 174.464 176.870 0.254 0.000 0.924 42 L CA 0.134 55.192 54.840 0.362 0.000 0.901 42 L CB 4.139 46.447 42.059 0.414 0.000 1.369 42 L HN -0.009 8.364 8.230 0.238 0.000 0.415 43 S N 3.651 119.513 115.700 0.270 0.000 2.565 43 S HA 0.442 5.054 4.470 0.049 -0.113 0.290 43 S C -1.954 172.660 174.600 0.022 0.000 1.150 43 S CA -1.279 57.002 58.200 0.135 0.000 1.058 43 S CB 1.755 65.096 63.200 0.235 0.000 1.032 43 S HN 0.296 8.813 8.310 0.345 0.000 0.510 44 V N 1.383 121.139 119.914 -0.263 0.000 2.969 44 V HA 0.590 4.934 4.120 0.007 -0.219 0.304 44 V C -2.756 173.073 176.094 -0.441 0.000 1.192 44 V CA -2.371 59.769 62.300 -0.268 0.000 0.962 44 V CB 4.520 36.108 31.823 -0.390 0.000 1.045 44 V HN 0.526 8.445 8.190 -0.452 0.000 0.428 45 K N 6.932 127.254 120.400 -0.131 0.000 2.284 45 K HA 0.523 5.050 4.320 -0.118 -0.278 0.287 45 K C -1.041 175.707 176.600 0.246 0.000 1.081 45 K CA -1.416 54.855 56.287 -0.026 0.000 0.910 45 K CB 0.397 32.935 32.500 0.063 0.000 1.088 45 K HN -0.072 8.193 8.250 0.025 0.000 0.478 46 F N 6.987 126.925 119.950 -0.020 0.000 2.311 46 F HA 0.116 4.660 4.527 0.029 0.000 0.371 46 F C 0.254 176.056 175.800 0.004 0.000 1.083 46 F CA -3.195 54.805 58.000 -0.000 0.000 1.113 46 F CB -0.848 38.139 39.000 -0.021 0.000 1.349 46 F HN -0.056 8.245 8.300 0.001 0.000 0.470 47 G N 5.783 114.708 108.800 0.208 0.000 2.383 47 G HA2 -0.424 3.594 3.960 0.096 0.000 0.229 47 G HA3 -0.424 3.598 3.960 0.103 0.000 0.229 47 G C -1.270 173.683 174.900 0.089 0.000 1.089 47 G CA 0.986 46.155 45.100 0.116 0.000 0.640 47 G HN 0.164 8.591 8.290 0.229 0.000 0.510 48 N N -2.301 116.450 118.700 0.084 0.000 2.461 48 N HA -0.106 4.663 4.740 0.048 0.000 0.332 48 N C -2.078 173.443 175.510 0.018 0.000 1.574 48 N CA 0.310 53.388 53.050 0.047 0.000 3.096 48 N CB 0.301 38.809 38.487 0.036 0.000 1.662 48 N HN -0.069 8.265 8.380 0.107 0.110 1.135 49 D N 0.111 120.518 120.400 0.011 0.000 2.423 49 D HA 0.244 4.863 4.640 -0.035 0.000 0.255 49 D C -1.538 174.698 176.300 -0.107 0.000 1.174 49 D CA 0.407 54.384 54.000 -0.039 0.000 1.008 49 D CB 1.782 42.558 40.800 -0.040 0.000 1.101 49 D HN -0.805 7.588 8.370 0.039 0.000 0.516 50 V N -0.093 119.716 119.914 -0.176 0.000 2.305 50 V HA 0.340 4.475 4.120 -0.305 -0.198 0.275 50 V C -1.231 174.495 176.094 -0.613 0.000 1.020 50 V CA -2.095 60.025 62.300 -0.300 0.000 0.811 50 V CB -0.359 31.366 31.823 -0.163 0.000 1.031 50 V HN 0.264 8.367 8.190 -0.145 0.000 0.439 51 Q N 7.816 127.164 119.800 -0.753 0.000 2.230 51 Q HA 0.202 3.895 4.340 -1.079 0.000 0.253 51 Q C -1.900 173.400 176.000 -1.167 0.000 0.919 51 Q CA -1.836 53.381 55.803 -0.978 0.000 0.908 51 Q CB 2.819 31.153 28.738 -0.672 0.000 1.245 51 Q HN 0.092 7.936 8.270 -0.711 0.000 0.437 52 H N 1.039 119.785 119.070 -0.539 0.000 2.679 52 H HA 0.725 5.020 4.556 -0.618 -0.110 0.367 52 H C -0.517 174.456 175.328 -0.590 0.000 1.162 52 H CA -2.358 53.377 56.048 -0.520 0.000 1.181 52 H CB 2.846 32.484 29.762 -0.207 0.000 1.693 52 H HN 0.008 7.649 8.280 -1.065 0.000 0.538 53 F N 0.588 120.528 119.950 -0.016 0.000 2.421 53 F HA 0.123 4.486 4.527 -0.273 0.000 0.337 53 F C -0.400 175.392 175.800 -0.014 0.000 1.105 53 F CA -1.315 56.610 58.000 -0.126 0.000 1.049 53 F CB 2.289 41.217 39.000 -0.120 0.000 1.139 53 F HN 0.611 8.765 8.300 -0.090 0.092 0.479 54 K N 2.360 122.857 120.400 0.161 0.000 2.322 54 K HA -0.039 4.356 4.320 0.125 0.000 0.283 54 K C -1.362 175.328 176.600 0.150 0.000 1.042 54 K CA -0.234 56.129 56.287 0.128 0.000 0.958 54 K CB 0.383 32.930 32.500 0.078 0.000 0.984 54 K HN 0.322 8.636 8.250 0.108 0.000 0.473 55 V N 6.572 126.582 119.914 0.160 0.000 2.439 55 V HA 0.709 5.157 4.120 0.093 -0.272 0.282 55 V C -0.604 175.505 176.094 0.025 0.000 1.039 55 V CA -0.685 61.691 62.300 0.127 0.000 0.913 55 V CB 0.952 32.913 31.823 0.231 0.000 0.983 55 V HN -0.490 7.808 8.190 0.180 0.000 0.460 56 L N 3.764 124.826 121.223 -0.269 0.000 2.256 56 L HA 0.515 4.769 4.340 -0.143 0.000 0.261 56 L C -1.625 174.740 176.870 -0.842 0.000 1.022 56 L CA -2.290 52.286 54.840 -0.439 0.000 0.828 56 L CB 2.396 44.237 42.059 -0.364 0.000 1.374 56 L HN 0.327 8.308 8.230 -0.415 0.000 0.436 57 R N -1.747 118.473 120.500 -0.467 0.000 2.621 57 R HA 0.477 4.792 4.340 -0.436 -0.237 0.292 57 R C -0.906 175.527 176.300 0.221 0.000 0.969 57 R CA -1.590 54.360 56.100 -0.249 0.000 0.887 57 R CB 2.339 32.609 30.300 -0.050 0.000 1.180 57 R HN 0.159 8.305 8.270 -0.206 0.000 0.450 58 D N 5.398 126.089 120.400 0.484 0.000 2.378 58 D HA -0.073 4.860 4.640 0.489 0.000 0.227 58 D C 0.508 176.894 176.300 0.143 0.000 1.012 58 D CA -0.145 54.081 54.000 0.377 0.000 0.905 58 D CB 0.160 41.058 40.800 0.164 0.000 0.895 58 D HN 0.223 8.841 8.370 0.412 0.000 0.532 59 G N -2.358 106.497 108.800 0.091 0.000 2.199 59 G HA2 -0.365 3.619 3.960 0.041 0.000 0.254 59 G HA3 -0.365 3.624 3.960 0.049 0.000 0.254 59 G C -0.301 174.610 174.900 0.018 0.000 0.982 59 G CA -0.010 45.117 45.100 0.046 0.000 0.632 59 G HN 0.029 8.275 8.290 0.080 0.092 0.529 60 A N -1.889 120.933 122.820 0.003 0.000 2.259 60 A HA 0.714 5.033 4.320 -0.002 0.000 0.213 60 A C 1.091 178.651 177.584 -0.040 0.000 1.209 60 A CA 2.177 54.206 52.037 -0.012 0.000 0.910 60 A CB 0.811 19.803 19.000 -0.015 0.000 0.946 60 A HN 0.745 8.818 8.150 0.013 0.085 0.497 61 G N -4.219 104.517 108.800 -0.107 0.000 2.370 61 G HA2 -0.165 3.663 3.960 -0.220 0.000 0.174 61 G HA3 -0.165 3.732 3.960 -0.104 0.000 0.174 61 G C -1.045 173.535 174.900 -0.534 0.000 1.002 61 G CA -0.313 44.654 45.100 -0.222 0.000 0.730 61 G HN -0.310 7.921 8.290 -0.098 0.000 0.497 62 K N -1.371 118.829 120.400 -0.332 0.000 2.138 62 K HA 0.102 4.385 4.320 -0.194 -0.079 0.251 62 K C -1.399 174.927 176.600 -0.458 0.000 1.015 62 K CA 0.049 56.198 56.287 -0.229 0.000 0.917 62 K CB 1.070 33.617 32.500 0.078 0.000 1.021 62 K HN -0.552 7.608 8.250 -0.151 0.000 0.485 63 Y N -2.508 117.959 120.300 0.279 0.000 2.406 63 Y HA 0.816 5.438 4.550 -0.253 -0.224 0.340 63 Y C -0.503 175.563 175.900 0.276 0.000 0.975 63 Y CA -1.802 56.328 58.100 0.051 0.000 1.056 63 Y CB 2.821 41.264 38.460 -0.029 0.000 1.210 63 Y HN -0.137 8.204 8.280 0.290 0.113 0.448 64 F N -2.841 117.256 119.950 0.245 0.000 2.675 64 F HA 0.486 5.152 4.527 0.232 0.000 0.324 64 F C -1.660 174.264 175.800 0.206 0.000 1.106 64 F CA -2.658 55.462 58.000 0.200 0.000 0.970 64 F CB 3.344 42.416 39.000 0.120 0.000 1.385 64 F HN 0.214 7.982 8.300 -0.886 0.000 0.489 65 L N -8.072 113.375 121.223 0.374 0.000 2.342 65 L HA 0.418 5.061 4.340 0.237 -0.161 0.272 65 L C -1.707 175.305 176.870 0.238 0.000 1.398 65 L CA 0.793 55.787 54.840 0.257 0.000 0.651 65 L CB 0.405 42.597 42.059 0.222 0.000 0.902 65 L HN 0.335 8.830 8.230 0.442 0.000 0.525 66 W N -2.184 119.190 121.300 0.124 0.000 4.500 66 W HA -0.068 4.629 4.660 0.062 0.000 0.153 66 W C -1.060 175.511 176.519 0.087 0.000 3.466 66 W CA 0.382 57.746 57.345 0.032 0.000 1.166 66 W CB 0.341 29.695 29.460 -0.178 0.000 2.080 66 W HN -0.362 8.090 8.180 0.452 0.000 0.401 67 V N -2.124 118.016 119.914 0.378 0.000 3.914 67 V HA 0.143 4.341 4.120 0.130 0.000 0.187 67 V C -0.963 175.137 176.094 0.011 0.000 1.258 67 V CA 0.485 62.854 62.300 0.115 0.000 1.298 67 V CB 0.792 32.590 31.823 -0.041 0.000 1.453 67 V HN -0.431 8.012 8.190 0.421 0.000 0.553 68 V N 1.570 121.434 119.914 -0.084 0.000 2.834 68 V HA 0.022 3.964 4.120 -0.297 0.000 0.301 68 V C -0.435 175.520 176.094 -0.231 0.000 1.066 68 V CA -0.198 61.922 62.300 -0.300 0.000 1.052 68 V CB 0.304 31.783 31.823 -0.572 0.000 1.021 68 V HN 0.038 8.200 8.190 -0.047 0.000 0.480 69 K N 0.192 120.357 120.400 -0.392 0.000 2.354 69 K HA 0.215 4.725 4.320 0.316 0.000 0.238 69 K C -1.798 174.531 176.600 -0.452 0.000 1.068 69 K CA -1.203 55.025 56.287 -0.099 0.000 0.925 69 K CB 2.858 35.216 32.500 -0.237 0.000 1.286 69 K HN -0.189 7.750 8.250 -0.517 0.000 0.500 70 F N -2.878 117.105 119.950 0.056 0.000 3.129 70 F HA 0.208 4.704 4.527 -0.052 0.000 0.326 70 F C -0.829 175.018 175.800 0.080 0.000 1.202 70 F CA -0.264 57.744 58.000 0.014 0.000 0.929 70 F CB 3.593 42.594 39.000 0.001 0.000 1.473 70 F HN -0.187 8.364 8.300 0.418 0.000 0.512 71 N N -1.730 117.163 118.700 0.321 0.000 2.200 71 N HA 0.078 4.906 4.740 0.147 0.000 0.224 71 N C -1.731 173.979 175.510 0.332 0.000 1.179 71 N CA -0.538 52.645 53.050 0.223 0.000 0.877 71 N CB 1.176 39.742 38.487 0.131 0.000 1.072 71 N HN 0.237 8.856 8.380 0.399 0.000 0.519 72 S N -3.547 112.380 115.700 0.380 0.000 2.547 72 S HA 0.164 4.815 4.470 0.302 0.000 0.270 72 S C -0.566 174.072 174.600 0.063 0.000 1.150 72 S CA -1.370 56.976 58.200 0.243 0.000 0.850 72 S CB 2.105 65.384 63.200 0.132 0.000 1.118 72 S HN -0.686 7.804 8.310 0.398 0.059 0.461 73 L N 3.206 124.324 121.223 -0.176 0.000 1.973 73 L HA -0.287 3.854 4.340 -0.332 0.000 0.208 73 L C 1.238 177.969 176.870 -0.231 0.000 1.073 73 L CA 3.885 58.564 54.840 -0.267 0.000 0.746 73 L CB -0.024 41.875 42.059 -0.265 0.000 0.891 73 L HN 0.512 8.608 8.230 -0.224 0.000 0.433 74 N N -2.761 115.955 118.700 0.027 0.000 2.334 74 N HA -0.367 3.964 4.740 -0.682 0.000 0.187 74 N C 1.511 176.879 175.510 -0.238 0.000 1.016 74 N CA 3.134 56.128 53.050 -0.093 0.000 0.879 74 N CB -0.799 37.910 38.487 0.370 0.000 0.965 74 N HN 0.345 8.883 8.380 0.262 0.000 0.438 75 E N -1.438 118.656 120.200 -0.176 0.000 2.047 75 E HA -0.233 4.007 4.350 -0.183 0.000 0.191 75 E C 2.134 178.353 176.600 -0.636 0.000 0.987 75 E CA 3.421 59.672 56.400 -0.248 0.000 0.799 75 E CB -0.399 29.274 29.700 -0.044 0.000 0.752 75 E HN 0.348 8.567 8.360 -0.090 0.087 0.449 76 L N -1.329 119.519 121.223 -0.625 0.000 2.191 76 L HA -0.305 3.147 4.340 -1.480 0.000 0.212 76 L C 2.121 178.667 176.870 -0.539 0.000 1.103 76 L CA 3.307 57.702 54.840 -0.742 0.000 0.769 76 L CB -0.374 41.521 42.059 -0.273 0.000 0.908 76 L HN -0.291 7.630 8.230 -0.368 0.088 0.438 77 V N 0.989 120.531 119.914 -0.620 0.000 2.221 77 V HA -0.613 2.988 4.120 -0.865 0.000 0.242 77 V C 1.865 177.702 176.094 -0.428 0.000 1.041 77 V CA 4.799 66.656 62.300 -0.738 0.000 0.995 77 V CB -0.395 30.831 31.823 -0.995 0.000 0.635 77 V HN -0.471 7.207 8.190 -0.624 0.137 0.448 78 D N -1.399 118.805 120.400 -0.325 0.000 2.149 78 D HA -0.403 4.160 4.640 -0.129 0.000 0.194 78 D C 2.312 178.513 176.300 -0.165 0.000 1.001 78 D CA 3.607 57.500 54.000 -0.179 0.000 0.849 78 D CB -0.029 40.699 40.800 -0.120 0.000 0.939 78 D HN -0.453 7.708 8.370 -0.348 0.000 0.449 79 Y N 0.271 120.342 120.300 -0.381 0.000 2.070 79 Y HA -0.523 3.943 4.550 -0.139 0.000 0.280 79 Y C 1.575 177.392 175.900 -0.139 0.000 1.148 79 Y CA 3.516 61.429 58.100 -0.313 0.000 1.125 79 Y CB -0.123 37.898 38.460 -0.731 0.000 0.975 79 Y HN -0.317 7.751 8.280 -0.347 0.004 0.492 80 H N -1.591 117.067 119.070 -0.687 0.000 2.563 80 H HA -0.080 3.981 4.556 -1.002 -0.106 0.272 80 H C 2.710 177.931 175.328 -0.179 0.000 1.005 80 H CA 1.878 57.554 56.048 -0.619 0.000 1.171 80 H CB -0.162 29.418 29.762 -0.304 0.000 1.351 80 H HN -0.280 7.811 8.280 -0.314 0.000 0.602 81 R N -2.264 118.216 120.500 -0.034 0.000 2.200 81 R HA -0.090 4.472 4.340 0.172 -0.119 0.208 81 R C 0.269 176.598 176.300 0.049 0.000 1.033 81 R CA 2.496 58.633 56.100 0.063 0.000 1.000 81 R CB 0.311 30.588 30.300 -0.038 0.000 0.906 81 R HN -0.105 7.917 8.270 -0.160 0.152 0.462 82 S N -4.391 111.326 115.700 0.028 0.000 2.520 82 S HA 0.136 4.426 4.470 -0.301 0.000 0.219 82 S C -0.104 174.634 174.600 0.229 0.000 1.028 82 S CA 0.287 58.452 58.200 -0.059 0.000 0.921 82 S CB 1.925 65.088 63.200 -0.062 0.000 0.844 82 S HN -0.516 7.626 8.310 -0.049 0.139 0.495 83 T N 4.859 119.561 114.554 0.247 0.000 2.823 83 T HA 0.286 4.805 4.350 0.281 0.000 0.279 83 T C -0.856 173.675 174.700 -0.282 0.000 0.998 83 T CA -0.634 61.521 62.100 0.092 0.000 0.994 83 T CB 1.577 70.194 68.868 -0.420 0.000 0.960 83 T HN -0.454 7.703 8.240 0.024 0.097 0.448 84 S N 4.461 119.757 115.700 -0.674 0.000 2.731 84 S HA -0.109 2.919 4.470 -2.771 -0.221 0.249 84 S C 0.332 174.504 174.600 -0.714 0.000 1.390 84 S CA 0.831 58.239 58.200 -1.321 0.000 0.964 84 S CB 0.530 63.312 63.200 -0.696 0.000 0.965 84 S HN 0.348 8.537 8.310 -0.201 0.000 0.579 85 V N -8.934 110.613 119.914 -0.613 0.000 3.193 85 V HA 0.379 4.205 4.120 -0.491 0.000 0.237 85 V C -0.378 175.666 176.094 -0.084 0.000 1.447 85 V CA -0.456 61.638 62.300 -0.343 0.000 1.227 85 V CB 1.452 33.259 31.823 -0.027 0.000 1.040 85 V HN 0.240 8.019 8.190 -0.686 0.000 0.458 86 S N -0.326 115.278 115.700 -0.160 0.000 2.578 86 S HA 0.243 4.802 4.470 0.148 0.000 0.301 86 S C 0.544 175.070 174.600 -0.122 0.000 1.091 86 S CA -2.204 55.995 58.200 -0.002 0.000 1.032 86 S CB 0.957 64.189 63.200 0.053 0.000 1.064 86 S HN -0.285 7.793 8.310 -0.387 0.000 0.508 87 R N 4.006 124.460 120.500 -0.077 0.000 2.325 87 R HA 0.020 4.287 4.340 -0.121 0.000 0.214 87 R C -0.437 175.832 176.300 -0.052 0.000 0.961 87 R CA 1.390 57.437 56.100 -0.089 0.000 1.086 87 R CB -0.550 29.702 30.300 -0.080 0.000 1.037 87 R HN 0.475 8.734 8.270 -0.019 0.000 0.493 88 N N -1.478 117.197 118.700 -0.042 0.000 2.414 88 N HA 0.024 4.754 4.740 -0.017 0.000 0.177 88 N C -1.030 174.449 175.510 -0.051 0.000 1.062 88 N CA 0.757 53.791 53.050 -0.026 0.000 0.890 88 N CB 1.012 39.503 38.487 0.007 0.000 1.070 88 N HN 0.021 8.267 8.380 -0.045 0.107 0.454 89 Q N -3.247 116.493 119.800 -0.100 0.000 2.854 89 Q HA 0.234 4.533 4.340 -0.068 0.000 0.331 89 Q C -2.068 173.825 176.000 -0.179 0.000 0.859 89 Q CA -0.731 55.006 55.803 -0.109 0.000 0.787 89 Q CB 3.685 32.361 28.738 -0.102 0.000 1.410 89 Q HN -0.675 7.517 8.270 -0.130 0.000 0.510 90 Q N -0.662 119.059 119.800 -0.131 0.000 2.636 90 Q HA 0.176 4.309 4.340 -0.344 0.000 0.233 90 Q C -1.529 174.356 176.000 -0.192 0.000 1.143 90 Q CA -0.808 54.906 55.803 -0.149 0.000 0.969 90 Q CB -0.589 28.248 28.738 0.166 0.000 1.185 90 Q HN 0.313 8.544 8.270 -0.065 0.000 0.546 91 I N 0.659 120.849 120.570 -0.634 0.000 2.607 91 I HA 0.089 4.244 4.170 -0.026 0.000 0.305 91 I C -1.451 174.216 176.117 -0.749 0.000 0.995 91 I CA -0.859 60.126 61.300 -0.524 0.000 1.148 91 I CB 2.934 40.265 38.000 -1.114 0.000 1.323 91 I HN -0.584 7.180 8.210 -0.743 0.000 0.461 92 F N 0.285 120.201 119.950 -0.056 0.000 2.626 92 F HA 0.410 4.994 4.527 -0.024 -0.072 0.311 92 F C -1.122 174.762 175.800 0.140 0.000 1.088 92 F CA -1.806 56.200 58.000 0.009 0.000 0.949 92 F CB 3.945 42.922 39.000 -0.039 0.000 1.322 92 F HN -0.064 8.461 8.300 0.375 0.000 0.461 93 L N 0.393 121.760 121.223 0.240 0.000 2.490 93 L HA -0.016 4.662 4.340 0.314 -0.150 0.274 93 L C 0.098 177.183 176.870 0.359 0.000 1.201 93 L CA 1.289 56.225 54.840 0.160 0.000 0.869 93 L CB -0.176 41.550 42.059 -0.556 0.000 1.123 93 L HN -0.109 8.111 8.230 0.161 0.106 0.484 94 R N 1.156 122.012 120.500 0.594 0.000 3.003 94 R HA 0.331 4.873 4.340 0.336 0.000 0.251 94 R C -1.973 174.548 176.300 0.367 0.000 1.265 94 R CA -2.095 54.258 56.100 0.421 0.000 1.026 94 R CB 3.437 33.939 30.300 0.337 0.000 1.307 94 R HN 0.358 9.118 8.270 0.745 -0.043 0.475 95 D N -0.633 119.903 120.400 0.227 0.000 2.264 95 D HA 0.090 4.740 4.640 0.016 0.000 0.250 95 D C -1.659 174.668 176.300 0.045 0.000 1.113 95 D CA -0.209 53.849 54.000 0.096 0.000 0.871 95 D CB 0.325 41.191 40.800 0.110 0.000 1.167 95 D HN 0.017 8.532 8.370 0.243 0.000 0.447 96 I N 1.770 122.306 120.570 -0.056 0.000 2.750 96 I HA 0.068 4.240 4.170 0.002 0.000 0.308 96 I C -0.135 175.963 176.117 -0.032 0.000 1.016 96 I CA -1.087 60.193 61.300 -0.032 0.000 1.098 96 I CB 2.387 40.363 38.000 -0.039 0.000 1.279 96 I HN -0.140 7.983 8.210 -0.145 0.000 0.454 97 E N 2.768 122.969 120.200 0.003 0.000 8.287 97 E HA -0.415 3.945 4.350 0.017 0.000 0.160 97 E C 0.025 176.626 176.600 0.001 0.000 1.466 97 E CA 1.764 58.176 56.400 0.019 0.000 2.559 97 E CB 0.308 30.055 29.700 0.077 0.000 1.453 97 E HN -0.027 8.656 8.360 0.007 -0.319 0.419 98 Q N -5.174 114.632 119.800 0.009 0.000 2.258 98 Q HA -0.351 3.992 4.340 0.005 0.000 0.167 98 Q C -1.191 174.812 176.000 0.005 0.000 0.586 98 Q CA 1.089 56.893 55.803 0.001 0.000 1.398 98 Q CB -0.148 28.579 28.738 -0.018 0.000 1.415 98 Q HN 0.363 8.647 8.270 0.022 0.000 0.903 99 V N -9.552 110.366 119.914 0.007 0.000 3.868 99 V HA -0.308 3.819 4.120 0.012 0.000 0.549 99 V C -2.002 174.105 176.094 0.022 0.000 0.697 99 V CA 0.214 62.521 62.300 0.013 0.000 2.118 99 V CB -1.707 30.121 31.823 0.009 0.000 2.500 99 V HN -0.250 7.820 8.190 0.004 0.122 0.523 100 P HA 0.101 4.545 4.420 0.040 0.000 0.249 100 P C -1.012 176.303 177.300 0.024 0.000 1.737 100 P CA -0.729 62.392 63.100 0.036 0.000 1.128 100 P CB -1.095 30.633 31.700 0.047 0.000 1.942 101 Q N 4.693 124.504 119.800 0.018 0.000 3.485 101 Q HA -0.488 3.857 4.340 0.009 0.000 0.311 101 Q C 0.427 176.434 176.000 0.012 0.000 1.507 101 Q CA 1.836 57.646 55.803 0.012 0.000 0.824 101 Q CB -0.960 27.784 28.738 0.010 0.000 1.130 101 Q HN -0.032 8.214 8.270 0.018 0.035 0.512 102 Q N -2.327 117.479 119.800 0.010 0.000 2.422 102 Q HA -0.159 4.185 4.340 0.008 0.000 0.217 102 Q C -2.126 173.881 176.000 0.011 0.000 0.649 102 Q CA 0.632 56.441 55.803 0.010 0.000 1.316 102 Q CB -2.523 26.221 28.738 0.010 0.000 1.159 102 Q HN 0.384 8.660 8.270 0.009 0.000 0.896 103 P HA 0.122 4.550 4.420 0.014 0.000 0.231 103 P C -0.577 176.729 177.300 0.010 0.000 1.811 103 P CA -0.366 62.741 63.100 0.013 0.000 1.051 103 P CB -1.661 30.048 31.700 0.015 0.000 1.951 104 T N 0.000 114.559 114.554 0.008 0.000 3.816 104 T HA 0.000 4.353 4.350 0.006 0.000 0.228 104 T CA 0.000 62.104 62.100 0.006 0.000 1.349 104 T CB 0.000 68.872 68.868 0.006 0.000 0.612 104 T HN 0.000 8.205 8.240 0.009 0.040 0.658