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 2aq0_20_A DATA FIRST_RESID 1 DATA SEQUENCE MDSETLPESE KYNPGPQDFL LKMPGVNAKN CRSLMHHVKN IAELAALSQD DATA SEQUENCE ELTSILGNAA NAKQLYDFIH TSFAEVVSKG KGKK 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 4.451 4.480 -0.048 0.000 0.227 1 M C 0.000 176.280 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.046 0.000 1.302 2 D N 2.932 123.309 120.400 -0.038 0.000 2.566 2 D HA 0.338 4.962 4.640 -0.028 0.000 0.254 2 D C -0.061 176.216 176.300 -0.039 0.000 1.090 2 D CA -1.037 52.944 54.000 -0.032 0.000 1.034 2 D CB 2.663 43.449 40.800 -0.024 0.000 1.434 2 D HN -0.281 8.062 8.370 -0.045 0.000 0.509 3 S N 1.106 116.787 115.700 -0.032 0.000 2.402 3 S HA -0.221 4.228 4.470 -0.036 0.000 0.229 3 S C 1.911 176.490 174.600 -0.035 0.000 1.021 3 S CA 2.921 61.102 58.200 -0.032 0.000 0.974 3 S CB -0.035 63.151 63.200 -0.024 0.000 0.800 3 S HN 0.330 8.624 8.310 -0.026 0.000 0.484 4 E N -1.194 118.986 120.200 -0.034 0.000 2.204 4 E HA -0.192 4.139 4.350 -0.033 0.000 0.195 4 E C 0.849 177.419 176.600 -0.050 0.000 0.990 4 E CA 2.042 58.420 56.400 -0.036 0.000 0.821 4 E CB -0.778 28.904 29.700 -0.030 0.000 0.750 4 E HN 0.195 8.523 8.360 -0.029 0.014 0.477 5 T N -1.403 113.117 114.554 -0.057 0.000 3.129 5 T HA -0.085 4.216 4.350 -0.081 0.000 0.251 5 T C 0.242 174.884 174.700 -0.097 0.000 1.117 5 T CA 0.253 62.306 62.100 -0.077 0.000 1.034 5 T CB 0.381 69.207 68.868 -0.070 0.000 0.968 5 T HN -0.601 7.449 8.240 -0.050 0.159 0.526 6 L N 3.502 124.680 121.223 -0.076 0.000 2.325 6 L HA 0.212 4.498 4.340 -0.090 0.000 0.284 6 L C -1.534 175.305 176.870 -0.052 0.000 1.089 6 L CA -1.948 52.850 54.840 -0.069 0.000 0.836 6 L CB -0.295 41.733 42.059 -0.050 0.000 1.184 6 L HN -0.798 7.199 8.230 -0.062 0.197 0.444 7 P HA 0.124 4.517 4.420 -0.046 0.000 0.268 7 P C -0.643 176.681 177.300 0.040 0.000 1.541 7 P CA -0.567 62.526 63.100 -0.011 0.000 1.093 7 P CB -0.735 30.983 31.700 0.030 0.000 1.551 8 E N 3.586 123.797 120.200 0.018 0.000 2.047 8 E HA -0.247 4.117 4.350 0.024 0.000 0.191 8 E C 0.956 177.581 176.600 0.041 0.000 0.987 8 E CA 2.180 58.594 56.400 0.024 0.000 0.799 8 E CB -0.200 29.506 29.700 0.010 0.000 0.752 8 E HN 0.081 8.439 8.360 -0.003 0.000 0.449 9 S N -1.706 114.020 115.700 0.044 0.000 2.446 9 S HA -0.149 4.347 4.470 0.043 0.000 0.225 9 S C -0.516 174.141 174.600 0.095 0.000 1.016 9 S CA 0.352 58.584 58.200 0.054 0.000 0.943 9 S CB 0.236 63.460 63.200 0.041 0.000 0.786 9 S HN -0.424 7.905 8.310 0.032 0.000 0.508 10 E N -0.522 119.770 120.200 0.154 0.000 2.476 10 E HA -0.197 4.459 4.350 0.510 0.000 0.251 10 E C -0.720 176.085 176.600 0.341 0.000 1.130 10 E CA 0.288 56.875 56.400 0.311 0.000 0.736 10 E CB -0.661 29.147 29.700 0.180 0.000 1.298 10 E HN -0.126 8.167 8.360 0.119 0.138 0.400 11 K N -1.086 119.469 120.400 0.258 0.000 1.984 11 K HA -0.226 4.177 4.320 0.139 0.000 0.209 11 K C -0.268 176.512 176.600 0.298 0.000 1.046 11 K CA 2.152 58.552 56.287 0.188 0.000 0.934 11 K CB 0.129 32.684 32.500 0.092 0.000 0.717 11 K HN -0.248 8.093 8.250 0.182 0.018 0.438 12 Y N -2.494 117.820 120.300 0.023 0.000 2.872 12 Y HA -0.095 4.475 4.550 0.032 0.000 0.080 12 Y C -1.782 174.135 175.900 0.027 0.000 2.012 12 Y CA -0.496 57.623 58.100 0.030 0.000 1.094 12 Y CB -1.643 36.839 38.460 0.037 0.000 1.753 12 Y HN -0.128 8.215 8.280 0.106 0.000 0.311 13 N N 2.802 121.539 118.700 0.061 0.000 2.468 13 N HA 0.146 4.919 4.740 0.056 0.000 0.265 13 N C -0.813 174.738 175.510 0.067 0.000 1.199 13 N CA -1.218 51.859 53.050 0.046 0.000 0.928 13 N CB 0.560 39.048 38.487 0.001 0.000 1.059 13 N HN -0.004 8.362 8.380 -0.023 0.000 0.467 14 P HA -0.046 4.433 4.420 0.099 0.000 0.218 14 P C 1.483 178.829 177.300 0.078 0.000 1.149 14 P CA 2.094 65.242 63.100 0.079 0.000 0.817 14 P CB 0.372 32.111 31.700 0.064 0.000 0.785 15 G N -0.026 108.801 108.800 0.045 0.000 2.679 15 G HA2 -0.238 3.738 3.960 0.027 0.000 0.217 15 G HA3 -0.238 3.711 3.960 -0.017 0.000 0.217 15 G C -0.220 174.701 174.900 0.035 0.000 1.267 15 G CA 2.300 47.412 45.100 0.019 0.000 0.799 15 G HN 0.451 8.733 8.290 0.033 0.028 0.606 16 P HA -0.162 4.277 4.420 0.031 0.000 0.218 16 P C 0.969 178.370 177.300 0.168 0.000 1.152 16 P CA 1.698 64.835 63.100 0.062 0.000 0.826 16 P CB -0.347 31.357 31.700 0.007 0.000 0.790 17 Q N -0.593 119.285 119.800 0.131 0.000 2.016 17 Q HA -0.374 4.056 4.340 0.151 0.000 0.200 17 Q C 2.051 178.142 176.000 0.153 0.000 0.978 17 Q CA 3.559 59.453 55.803 0.151 0.000 0.833 17 Q CB -0.214 28.627 28.738 0.171 0.000 0.895 17 Q HN -0.479 7.849 8.270 0.096 0.000 0.427 18 D N -1.122 119.367 120.400 0.148 0.000 2.219 18 D HA -0.249 4.446 4.640 0.093 0.000 0.205 18 D C 1.883 178.277 176.300 0.156 0.000 0.970 18 D CA 2.827 56.903 54.000 0.126 0.000 0.851 18 D CB -0.121 40.745 40.800 0.109 0.000 0.943 18 D HN -0.042 8.296 8.370 0.141 0.118 0.488 19 F N -0.930 119.041 119.950 0.036 0.000 2.171 19 F HA -0.271 4.277 4.527 0.036 0.000 0.300 19 F C 0.486 176.308 175.800 0.037 0.000 1.090 19 F CA 2.791 60.813 58.000 0.038 0.000 1.293 19 F CB 0.172 39.197 39.000 0.042 0.000 1.013 19 F HN -0.783 7.572 8.300 0.329 0.142 0.486 20 L N -2.911 118.379 121.223 0.112 0.000 2.005 20 L HA -0.353 3.973 4.340 -0.024 0.000 0.207 20 L C 2.195 179.042 176.870 -0.038 0.000 1.072 20 L CA 2.439 57.291 54.840 0.021 0.000 0.744 20 L CB -0.140 41.968 42.059 0.081 0.000 0.895 20 L HN -0.815 7.440 8.230 0.211 0.101 0.433 21 L N -5.187 116.035 121.223 -0.002 0.000 2.261 21 L HA -0.304 4.023 4.340 -0.022 0.000 0.216 21 L C 1.169 177.999 176.870 -0.066 0.000 1.114 21 L CA 2.239 57.066 54.840 -0.021 0.000 0.777 21 L CB -0.614 41.450 42.059 0.008 0.000 0.910 21 L HN -0.648 7.607 8.230 0.043 0.000 0.440 22 K N -6.202 114.135 120.400 -0.104 0.000 2.404 22 K HA -0.035 4.217 4.320 -0.114 0.000 0.194 22 K C 0.184 176.635 176.600 -0.248 0.000 1.023 22 K CA -0.206 55.993 56.287 -0.147 0.000 1.094 22 K CB 0.195 32.619 32.500 -0.127 0.000 0.841 22 K HN -0.793 7.335 8.250 -0.101 0.061 0.523 23 M N 2.741 122.182 119.600 -0.266 0.000 2.235 23 M HA 0.272 4.426 4.480 -0.544 0.000 0.351 23 M C -1.988 174.119 176.300 -0.321 0.000 1.178 23 M CA -2.153 52.925 55.300 -0.370 0.000 1.143 23 M CB -0.295 32.152 32.600 -0.254 0.000 1.530 23 M HN 0.061 8.047 8.290 -0.200 0.184 0.461 24 P HA -0.052 4.243 4.420 -0.209 0.000 0.271 24 P C -0.444 176.769 177.300 -0.145 0.000 1.233 24 P CA 0.710 63.647 63.100 -0.273 0.000 0.764 24 P CB 0.126 31.635 31.700 -0.318 0.000 0.825 25 G N 0.969 109.715 108.800 -0.091 0.000 2.163 25 G HA2 -0.355 3.712 3.960 -0.034 0.000 0.213 25 G HA3 -0.355 3.782 3.960 -0.022 -0.190 0.213 25 G C -1.234 173.642 174.900 -0.041 0.000 0.991 25 G CA -0.150 44.923 45.100 -0.044 0.000 0.653 25 G HN 0.175 8.408 8.290 -0.095 0.000 0.518 26 V N 1.596 121.474 119.914 -0.060 0.000 2.513 26 V HA 0.087 4.190 4.120 -0.028 0.000 0.299 26 V C -1.565 174.505 176.094 -0.040 0.000 1.035 26 V CA -0.941 61.333 62.300 -0.044 0.000 0.889 26 V CB 1.804 33.597 31.823 -0.050 0.000 0.988 26 V HN -0.575 7.510 8.190 -0.087 0.053 0.440 27 N N 4.916 123.600 118.700 -0.026 0.000 2.321 27 N HA 0.163 4.888 4.740 -0.025 0.000 0.290 27 N C -0.208 175.294 175.510 -0.013 0.000 1.212 27 N CA -1.067 51.970 53.050 -0.022 0.000 0.767 27 N CB 3.442 41.916 38.487 -0.022 0.000 1.494 27 N HN -0.020 8.451 8.380 -0.020 -0.103 0.479 28 A N 1.032 123.845 122.820 -0.011 0.000 1.978 28 A HA -0.278 4.044 4.320 0.005 0.000 0.220 28 A C 1.248 178.826 177.584 -0.011 0.000 1.170 28 A CA 3.672 55.706 52.037 -0.006 0.000 0.636 28 A CB -0.454 18.541 19.000 -0.009 0.000 0.810 28 A HN 0.543 8.685 8.150 -0.014 0.000 0.448 29 K N -3.902 116.487 120.400 -0.018 0.000 2.057 29 K HA -0.311 3.991 4.320 -0.030 0.000 0.206 29 K C 1.268 177.853 176.600 -0.024 0.000 1.050 29 K CA 2.838 59.111 56.287 -0.024 0.000 0.935 29 K CB -0.753 31.733 32.500 -0.023 0.000 0.715 29 K HN 0.267 8.478 8.250 -0.017 0.029 0.439 30 N N -2.165 116.524 118.700 -0.017 0.000 2.422 30 N HA -0.121 4.607 4.740 -0.020 0.000 0.181 30 N C 1.480 176.991 175.510 0.002 0.000 1.080 30 N CA 1.677 54.718 53.050 -0.015 0.000 0.893 30 N CB -0.143 38.332 38.487 -0.020 0.000 0.973 30 N HN -0.577 7.793 8.380 -0.016 0.000 0.456 31 C N 2.443 121.749 119.300 0.010 0.000 2.466 31 C HA -0.203 4.284 4.460 0.045 0.000 0.278 31 C C 1.185 176.211 174.990 0.059 0.000 1.288 31 C CA 2.652 61.693 59.018 0.039 0.000 1.722 31 C CB -0.425 27.340 27.740 0.042 0.000 2.017 31 C HN 0.333 8.416 8.230 0.002 0.148 0.488 32 R N 0.096 120.611 120.500 0.025 0.000 2.075 32 R HA -0.224 4.176 4.340 0.101 0.000 0.232 32 R C 2.154 178.393 176.300 -0.102 0.000 1.126 32 R CA 2.763 58.861 56.100 -0.004 0.000 0.963 32 R CB -1.284 28.978 30.300 -0.063 0.000 0.858 32 R HN -0.357 7.916 8.270 0.005 0.000 0.435 33 S N 0.595 116.250 115.700 -0.074 0.000 2.383 33 S HA -0.298 4.104 4.470 -0.113 0.000 0.227 33 S C 1.758 176.452 174.600 0.157 0.000 1.026 33 S CA 3.155 61.347 58.200 -0.012 0.000 0.981 33 S CB -0.079 63.123 63.200 0.004 0.000 0.818 33 S HN -0.644 7.635 8.310 -0.052 0.000 0.472 34 L N 2.214 123.499 121.223 0.103 0.000 2.056 34 L HA -0.289 4.119 4.340 0.113 0.000 0.207 34 L C 1.112 178.100 176.870 0.198 0.000 1.078 34 L CA 3.078 57.996 54.840 0.129 0.000 0.749 34 L CB 0.072 42.179 42.059 0.081 0.000 0.901 34 L HN -0.258 7.797 8.230 0.055 0.208 0.433 35 M N -3.387 116.332 119.600 0.199 0.000 2.296 35 M HA -0.453 4.133 4.480 0.176 0.000 0.265 35 M C 0.986 177.470 176.300 0.307 0.000 1.064 35 M CA 3.237 58.679 55.300 0.236 0.000 1.109 35 M CB 0.027 32.791 32.600 0.272 0.000 1.396 35 M HN -0.248 7.931 8.290 0.161 0.207 0.430 36 H N -5.344 113.797 119.070 0.119 0.000 2.535 36 H HA -0.097 4.482 4.556 0.038 0.000 0.273 36 H C 1.121 176.455 175.328 0.010 0.000 0.983 36 H CA 0.832 56.916 56.048 0.059 0.000 1.238 36 H CB 0.827 30.616 29.762 0.045 0.000 1.412 36 H HN -0.643 7.729 8.280 0.376 0.134 0.562 37 H N -3.841 115.323 119.070 0.157 0.000 2.582 37 H HA 0.035 4.643 4.556 0.087 0.000 0.269 37 H C -0.093 175.279 175.328 0.075 0.000 0.962 37 H CA 1.686 57.791 56.048 0.096 0.000 1.230 37 H CB 2.440 32.249 29.762 0.077 0.000 1.445 37 H HN -0.476 7.861 8.280 0.387 0.175 0.528 38 V N -0.787 119.243 119.914 0.194 0.000 2.628 38 V HA 0.166 4.358 4.120 0.120 0.000 0.306 38 V C -0.764 175.383 176.094 0.088 0.000 1.045 38 V CA -2.180 60.198 62.300 0.131 0.000 0.905 38 V CB 1.986 33.886 31.823 0.129 0.000 0.997 38 V HN -0.065 8.251 8.190 0.210 0.000 0.436 39 K N 5.918 126.355 120.400 0.062 0.000 1.980 39 K HA -0.291 4.040 4.320 0.019 0.000 0.208 39 K C -0.405 176.217 176.600 0.036 0.000 1.043 39 K CA 2.452 58.759 56.287 0.034 0.000 0.938 39 K CB 0.637 33.152 32.500 0.025 0.000 0.724 39 K HN 0.395 8.684 8.250 0.066 0.000 0.438 40 N N -6.465 112.265 118.700 0.049 0.000 3.339 40 N HA 0.037 4.821 4.740 0.072 0.000 0.275 40 N C -0.412 175.146 175.510 0.079 0.000 1.514 40 N CA -0.472 52.613 53.050 0.058 0.000 0.879 40 N CB 0.978 39.481 38.487 0.027 0.000 1.557 40 N HN -0.733 7.678 8.380 0.053 0.000 0.524 41 I N -0.585 120.048 120.570 0.105 0.000 2.404 41 I HA -0.642 3.635 4.170 0.179 0.000 0.236 41 I C 1.174 177.345 176.117 0.090 0.000 0.953 41 I CA 4.537 65.918 61.300 0.134 0.000 1.253 41 I CB -0.427 37.657 38.000 0.140 0.000 0.960 41 I HN 0.207 8.483 8.210 0.109 0.000 0.402 42 A N -1.850 121.007 122.820 0.062 0.000 1.892 42 A HA -0.312 4.032 4.320 0.041 0.000 0.218 42 A C 2.402 180.017 177.584 0.053 0.000 1.188 42 A CA 3.038 55.102 52.037 0.046 0.000 0.631 42 A CB -1.084 17.936 19.000 0.033 0.000 0.822 42 A HN 0.121 8.294 8.150 0.053 0.009 0.447 43 E N -2.950 117.286 120.200 0.060 0.000 2.152 43 E HA -0.235 4.154 4.350 0.065 0.000 0.192 43 E C 2.363 179.014 176.600 0.085 0.000 0.983 43 E CA 1.809 58.250 56.400 0.069 0.000 0.818 43 E CB -0.498 29.243 29.700 0.070 0.000 0.758 43 E HN -0.294 8.102 8.360 0.059 0.000 0.467 44 L N -0.255 121.022 121.223 0.090 0.000 2.017 44 L HA -0.239 4.164 4.340 0.104 0.000 0.208 44 L C 1.585 178.512 176.870 0.096 0.000 1.073 44 L CA 2.897 57.797 54.840 0.099 0.000 0.745 44 L CB -0.350 41.773 42.059 0.106 0.000 0.894 44 L HN -0.684 7.502 8.230 0.087 0.097 0.432 45 A N -3.621 119.238 122.820 0.065 0.000 2.167 45 A HA -0.161 4.157 4.320 -0.003 0.000 0.214 45 A C 0.191 177.806 177.584 0.050 0.000 1.151 45 A CA 1.507 53.553 52.037 0.014 0.000 0.735 45 A CB 0.194 19.170 19.000 -0.040 0.000 0.802 45 A HN 0.104 8.294 8.150 0.066 0.000 0.467 46 A N -3.318 119.550 122.820 0.080 0.000 2.030 46 A HA -0.039 4.338 4.320 0.096 0.000 0.215 46 A C 0.081 177.746 177.584 0.136 0.000 1.164 46 A CA 0.474 52.569 52.037 0.097 0.000 0.697 46 A CB 0.630 19.674 19.000 0.073 0.000 0.827 46 A HN -0.644 7.360 8.150 0.077 0.192 0.457 47 L N -1.200 120.109 121.223 0.143 0.000 2.461 47 L HA -0.137 4.275 4.340 0.119 0.000 0.272 47 L C -1.149 175.859 176.870 0.230 0.000 1.197 47 L CA -0.034 54.895 54.840 0.149 0.000 0.836 47 L CB 0.386 42.518 42.059 0.121 0.000 1.105 47 L HN -0.578 7.619 8.230 0.127 0.109 0.477 48 S N 0.527 116.315 115.700 0.147 0.000 2.652 48 S HA 0.101 4.738 4.470 0.279 0.000 0.270 48 S C 0.871 175.416 174.600 -0.093 0.000 1.243 48 S CA -0.703 57.543 58.200 0.076 0.000 0.999 48 S CB 1.077 64.268 63.200 -0.016 0.000 0.973 48 S HN -0.059 8.307 8.310 0.093 0.000 0.544 49 Q N 2.097 121.569 119.800 -0.546 0.000 2.170 49 Q HA -0.331 3.890 4.340 -0.198 0.000 0.203 49 Q C 1.466 177.330 176.000 -0.226 0.000 0.976 49 Q CA 3.959 59.483 55.803 -0.465 0.000 0.858 49 Q CB 0.005 28.240 28.738 -0.838 0.000 0.907 49 Q HN 0.717 8.371 8.270 -1.027 0.000 0.433 50 D N -2.725 117.548 120.400 -0.212 0.000 2.178 50 D HA -0.248 4.322 4.640 -0.117 0.000 0.202 50 D C 2.074 178.325 176.300 -0.081 0.000 0.974 50 D CA 3.598 57.524 54.000 -0.123 0.000 0.841 50 D CB -0.665 40.073 40.800 -0.103 0.000 0.953 50 D HN 0.426 8.610 8.370 -0.276 0.021 0.478 51 E N -0.040 120.120 120.200 -0.066 0.000 2.107 51 E HA -0.158 4.166 4.350 -0.044 0.000 0.191 51 E C 2.525 179.083 176.600 -0.070 0.000 0.982 51 E CA 1.965 58.338 56.400 -0.045 0.000 0.809 51 E CB -0.408 29.290 29.700 -0.003 0.000 0.756 51 E HN -0.590 7.598 8.360 -0.073 0.128 0.459 52 L N -1.556 119.639 121.223 -0.047 0.000 2.131 52 L HA -0.369 3.940 4.340 -0.052 0.000 0.210 52 L C 2.170 179.003 176.870 -0.061 0.000 1.092 52 L CA 3.301 58.117 54.840 -0.039 0.000 0.759 52 L CB -0.756 41.312 42.059 0.016 0.000 0.903 52 L HN 0.208 8.344 8.230 -0.037 0.072 0.435 53 T N 0.380 114.895 114.554 -0.065 0.000 2.867 53 T HA -0.309 4.011 4.350 -0.050 0.000 0.268 53 T C 1.480 176.141 174.700 -0.065 0.000 1.057 53 T CA 4.590 66.654 62.100 -0.060 0.000 1.136 53 T CB -0.692 68.140 68.868 -0.060 0.000 0.874 53 T HN 0.188 8.276 8.240 -0.073 0.108 0.466 54 S N 0.755 116.406 115.700 -0.080 0.000 2.387 54 S HA -0.209 4.227 4.470 -0.056 0.000 0.226 54 S C 1.322 175.838 174.600 -0.139 0.000 1.026 54 S CA 2.948 61.096 58.200 -0.086 0.000 0.972 54 S CB 0.010 63.164 63.200 -0.076 0.000 0.814 54 S HN -0.618 7.518 8.310 -0.081 0.125 0.477 55 I N -0.473 119.970 120.570 -0.211 0.000 2.235 55 I HA -0.320 3.626 4.170 -0.374 0.000 0.241 55 I C 1.351 177.394 176.117 -0.123 0.000 1.085 55 I CA 3.078 64.213 61.300 -0.276 0.000 1.378 55 I CB 0.680 38.482 38.000 -0.330 0.000 1.076 55 I HN -0.404 7.608 8.210 -0.184 0.088 0.415 56 L N -6.560 114.612 121.223 -0.084 0.000 2.209 56 L HA -0.177 4.137 4.340 -0.043 0.000 0.207 56 L C 0.720 177.566 176.870 -0.040 0.000 1.094 56 L CA 0.749 55.560 54.840 -0.049 0.000 0.790 56 L CB 0.512 42.551 42.059 -0.034 0.000 0.932 56 L HN 0.164 8.228 8.230 -0.089 0.113 0.447 57 G N -4.296 104.478 108.800 -0.044 0.000 2.159 57 G HA2 -0.343 3.709 3.960 -0.035 0.000 0.256 57 G HA3 -0.343 3.600 3.960 -0.028 0.000 0.256 57 G C -1.148 173.735 174.900 -0.027 0.000 0.977 57 G CA 0.135 45.215 45.100 -0.033 0.000 0.652 57 G HN -0.158 7.994 8.290 -0.055 0.105 0.531 58 N N -0.521 118.162 118.700 -0.028 0.000 2.310 58 N HA 0.181 4.908 4.740 -0.022 0.000 0.292 58 N C -0.939 174.556 175.510 -0.024 0.000 1.049 58 N CA -0.848 52.188 53.050 -0.023 0.000 0.849 58 N CB 2.363 40.839 38.487 -0.019 0.000 1.532 58 N HN -0.519 7.783 8.380 -0.031 0.059 0.479 59 A N 3.957 126.763 122.820 -0.024 0.000 2.067 59 A HA -0.159 4.140 4.320 -0.034 0.000 0.219 59 A C 1.311 178.887 177.584 -0.014 0.000 1.158 59 A CA 2.695 54.716 52.037 -0.026 0.000 0.661 59 A CB -0.339 18.645 19.000 -0.028 0.000 0.801 59 A HN 0.709 8.846 8.150 -0.022 0.000 0.452 60 A N -0.371 122.443 122.820 -0.010 0.000 1.845 60 A HA -0.225 4.095 4.320 0.000 0.000 0.215 60 A C 1.652 179.238 177.584 0.002 0.000 1.195 60 A CA 3.031 55.066 52.037 -0.003 0.000 0.616 60 A CB -1.165 17.830 19.000 -0.007 0.000 0.832 60 A HN 0.514 8.617 8.150 -0.013 0.039 0.443 61 N N -1.893 116.804 118.700 -0.004 0.000 2.188 61 N HA -0.267 4.470 4.740 -0.005 0.000 0.184 61 N C 2.240 177.759 175.510 0.015 0.000 1.018 61 N CA 3.261 56.309 53.050 -0.003 0.000 0.858 61 N CB -0.224 38.255 38.487 -0.013 0.000 0.989 61 N HN 0.096 8.470 8.380 -0.010 0.000 0.426 62 A N 0.532 123.358 122.820 0.010 0.000 1.902 62 A HA -0.332 4.010 4.320 0.036 0.000 0.217 62 A C 1.451 179.076 177.584 0.068 0.000 1.181 62 A CA 3.378 55.429 52.037 0.023 0.000 0.623 62 A CB -0.608 18.380 19.000 -0.020 0.000 0.818 62 A HN 0.016 8.150 8.150 -0.004 0.013 0.443 63 K N -1.208 119.223 120.400 0.051 0.000 2.031 63 K HA -0.317 4.074 4.320 0.118 0.000 0.205 63 K C 2.133 178.810 176.600 0.128 0.000 1.049 63 K CA 3.149 59.489 56.287 0.089 0.000 0.939 63 K CB -0.123 32.404 32.500 0.046 0.000 0.717 63 K HN 0.014 8.086 8.250 0.024 0.193 0.438 64 Q N -1.253 118.595 119.800 0.079 0.000 2.112 64 Q HA -0.353 4.032 4.340 0.075 0.000 0.206 64 Q C 2.758 178.821 176.000 0.106 0.000 0.987 64 Q CA 3.236 59.080 55.803 0.068 0.000 0.858 64 Q CB -0.064 28.681 28.738 0.012 0.000 0.905 64 Q HN 0.221 8.413 8.270 0.051 0.109 0.420 65 L N -0.204 121.085 121.223 0.111 0.000 2.023 65 L HA -0.168 4.322 4.340 0.112 -0.083 0.205 65 L C 1.591 178.602 176.870 0.235 0.000 1.073 65 L CA 2.248 57.173 54.840 0.141 0.000 0.745 65 L CB -0.297 41.820 42.059 0.098 0.000 0.900 65 L HN -0.144 8.133 8.230 0.090 0.006 0.435 66 Y N 0.375 120.747 120.300 0.121 0.000 2.165 66 Y HA -0.547 4.130 4.550 0.211 0.000 0.286 66 Y C 1.715 177.760 175.900 0.243 0.000 1.155 66 Y CA 4.179 62.387 58.100 0.180 0.000 1.164 66 Y CB -0.112 38.414 38.460 0.111 0.000 0.978 66 Y HN 0.206 8.678 8.280 0.320 0.000 0.513 67 D N -0.497 120.061 120.400 0.263 0.000 2.104 67 D HA -0.398 4.313 4.640 0.119 0.000 0.194 67 D C 1.848 178.215 176.300 0.111 0.000 0.994 67 D CA 3.899 57.994 54.000 0.158 0.000 0.830 67 D CB -0.091 40.802 40.800 0.155 0.000 0.959 67 D HN 0.430 8.877 8.370 0.307 0.107 0.452 68 F N 0.846 120.789 119.950 -0.011 0.000 2.102 68 F HA -0.280 4.214 4.527 -0.055 0.000 0.298 68 F C 2.151 177.876 175.800 -0.126 0.000 1.105 68 F CA 3.274 61.240 58.000 -0.057 0.000 1.239 68 F CB 0.316 39.289 39.000 -0.046 0.000 0.991 68 F HN -0.692 7.703 8.300 0.295 0.083 0.474 69 I N -3.562 116.947 120.570 -0.100 0.000 2.315 69 I HA -0.483 3.488 4.170 -0.331 0.000 0.251 69 I C 0.749 176.485 176.117 -0.635 0.000 1.125 69 I CA 2.921 64.009 61.300 -0.355 0.000 1.392 69 I CB -0.206 37.609 38.000 -0.307 0.000 1.065 69 I HN -0.082 8.199 8.210 0.118 0.000 0.424 70 H N -4.778 114.083 119.070 -0.349 0.000 2.652 70 H HA 0.204 4.562 4.556 -0.329 0.000 0.274 70 H C -0.317 174.827 175.328 -0.307 0.000 1.021 70 H CA -0.189 55.654 56.048 -0.342 0.000 1.187 70 H CB 1.038 30.570 29.762 -0.384 0.000 1.505 70 H HN -0.670 7.354 8.280 -0.196 0.138 0.530 71 T N 4.445 118.844 114.554 -0.257 0.000 2.727 71 T HA 0.006 4.259 4.350 -0.161 0.000 0.295 71 T C -0.717 173.741 174.700 -0.402 0.000 0.915 71 T CA 0.506 62.458 62.100 -0.246 0.000 1.066 71 T CB 0.067 68.830 68.868 -0.174 0.000 0.891 71 T HN -0.533 7.397 8.240 -0.309 0.124 0.516 72 S N 7.812 123.310 115.700 -0.336 0.000 2.558 72 S HA -0.243 3.831 4.470 -0.659 0.000 0.291 72 S C 1.829 176.205 174.600 -0.373 0.000 1.306 72 S CA 0.565 58.512 58.200 -0.423 0.000 1.056 72 S CB 0.467 63.546 63.200 -0.201 0.000 0.836 72 S HN 0.362 8.536 8.310 -0.228 0.000 0.504 73 F N 2.609 122.499 119.950 -0.100 0.000 2.250 73 F HA -0.260 4.205 4.527 -0.104 0.000 0.301 73 F C 1.032 176.805 175.800 -0.045 0.000 1.077 73 F CA 2.414 60.365 58.000 -0.081 0.000 1.348 73 F CB -0.455 38.507 39.000 -0.064 0.000 1.040 73 F HN 0.456 8.139 8.300 -1.027 0.000 0.509 74 A N -4.198 118.684 122.820 0.103 0.000 2.535 74 A HA 0.364 4.726 4.320 0.069 0.000 0.273 74 A C 0.210 177.803 177.584 0.015 0.000 1.267 74 A CA -0.456 51.619 52.037 0.063 0.000 0.940 74 A CB -0.546 18.497 19.000 0.071 0.000 1.101 74 A HN -0.238 7.913 8.150 0.069 0.040 0.521 75 E N 0.982 121.170 120.200 -0.020 0.000 2.001 75 E HA -0.211 4.123 4.350 -0.028 0.000 0.193 75 E C 2.439 179.033 176.600 -0.010 0.000 0.994 75 E CA 2.887 59.269 56.400 -0.031 0.000 0.815 75 E CB -0.030 29.631 29.700 -0.065 0.000 0.770 75 E HN -0.202 7.941 8.360 -0.040 0.193 0.453 76 V N -1.396 118.514 119.914 -0.005 0.000 3.510 76 V HA -0.224 3.900 4.120 0.006 0.000 0.270 76 V C 1.739 177.843 176.094 0.016 0.000 1.201 76 V CA 2.729 65.034 62.300 0.008 0.000 1.166 76 V CB -0.413 31.419 31.823 0.016 0.000 0.825 76 V HN 0.098 8.279 8.190 -0.014 0.000 0.484 77 V N -1.082 118.843 119.914 0.018 0.000 2.788 77 V HA -0.253 3.883 4.120 0.026 0.000 0.251 77 V C 0.285 176.390 176.094 0.017 0.000 1.068 77 V CA 1.807 64.121 62.300 0.023 0.000 1.090 77 V CB 0.078 31.921 31.823 0.033 0.000 0.710 77 V HN -0.116 7.879 8.190 0.015 0.204 0.467 78 S N 0.415 116.122 115.700 0.013 0.000 2.566 78 S HA 0.127 4.603 4.470 0.011 0.000 0.277 78 S C -1.168 173.437 174.600 0.008 0.000 1.150 78 S CA -0.529 57.677 58.200 0.010 0.000 1.032 78 S CB 0.900 64.104 63.200 0.007 0.000 1.157 78 S HN -0.705 7.484 8.310 0.011 0.128 0.507 79 K N 2.590 122.994 120.400 0.006 0.000 2.021 79 K HA -0.181 4.143 4.320 0.006 0.000 0.238 79 K C -0.290 176.313 176.600 0.004 0.000 1.149 79 K CA 0.602 56.892 56.287 0.005 0.000 1.105 79 K CB -1.202 31.300 32.500 0.004 0.000 1.246 79 K HN 0.236 8.490 8.250 0.006 0.000 0.307 80 G N 4.207 113.010 108.800 0.005 0.000 4.519 80 G HA2 0.383 4.345 3.960 0.003 0.000 0.336 80 G HA3 0.383 4.345 3.960 0.004 0.000 0.336 80 G C -0.789 174.115 174.900 0.008 0.000 1.491 80 G CA -0.297 44.806 45.100 0.005 0.000 1.008 80 G HN 0.024 8.290 8.290 0.007 0.028 0.515 81 K N 1.691 122.095 120.400 0.007 0.000 2.329 81 K HA 0.123 4.449 4.320 0.010 0.000 0.198 81 K C 0.471 177.075 176.600 0.008 0.000 1.085 81 K CA 0.114 56.406 56.287 0.008 0.000 0.961 81 K CB 0.633 33.138 32.500 0.007 0.000 0.971 81 K HN 0.002 8.255 8.250 0.006 0.000 0.502 82 G N 0.851 109.654 108.800 0.006 0.000 2.459 82 G HA2 -0.254 3.709 3.960 0.005 0.000 0.273 82 G HA3 -0.254 3.710 3.960 0.006 0.000 0.273 82 G C -1.012 173.890 174.900 0.004 0.000 1.070 82 G CA -0.539 44.564 45.100 0.005 0.000 1.287 82 G HN -0.054 8.239 8.290 0.005 0.000 0.642 83 K N -0.760 119.642 120.400 0.003 0.000 2.450 83 K HA 0.468 4.789 4.320 0.003 0.000 0.248 83 K C -0.881 175.720 176.600 0.002 0.000 1.056 83 K CA -0.758 55.531 56.287 0.002 0.000 0.974 83 K CB 1.936 34.437 32.500 0.002 0.000 1.334 83 K HN -0.136 8.115 8.250 0.003 0.000 0.516 84 K N 0.000 120.401 120.400 0.001 0.000 2.780 84 K HA 0.000 4.320 4.320 0.001 0.000 0.191 84 K CA 0.000 56.288 56.287 0.001 0.000 0.838 84 K CB 0.000 32.500 32.500 0.001 0.000 1.064 84 K HN 0.000 8.251 8.250 0.001 0.000 0.543