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 1lac_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFEFKLPDIG EGIHEGEIVK WFVKPGDEVN EDDVLCEVQN DKAVVEIPSP DATA SEQUENCE VKGKVLEILV PEGTVATVGQ TLITLDAPGY 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 A HA 0.000 4.370 4.320 0.084 0.000 0.244 1 A C 0.000 177.663 177.584 0.131 0.000 1.274 1 A CA 0.000 52.094 52.037 0.095 0.000 0.836 1 A CB 0.000 19.065 19.000 0.109 0.000 0.831 2 F N 0.249 120.232 119.950 0.055 0.000 2.536 2 F HA 0.466 5.022 4.527 0.047 0.000 0.322 2 F C -1.847 174.001 175.800 0.080 0.000 1.144 2 F CA -1.916 56.118 58.000 0.057 0.000 0.924 2 F CB 3.698 42.727 39.000 0.050 0.000 1.181 2 F HN -0.013 8.452 8.300 0.274 0.000 0.438 3 E N 6.002 126.506 120.200 0.506 0.000 2.961 3 E HA 0.165 4.664 4.350 0.249 0.000 0.254 3 E C -0.974 175.811 176.600 0.309 0.000 1.192 3 E CA -0.757 55.829 56.400 0.310 0.000 1.069 3 E CB 0.959 30.797 29.700 0.230 0.000 1.338 3 E HN 0.136 8.871 8.360 0.624 0.000 0.596 4 F N -0.636 119.370 119.950 0.093 0.000 2.592 4 F HA 0.057 4.576 4.527 -0.013 0.000 0.280 4 F C -0.694 175.135 175.800 0.048 0.000 1.083 4 F CA 1.210 59.236 58.000 0.043 0.000 1.365 4 F CB 1.236 40.274 39.000 0.063 0.000 1.100 4 F HN 0.264 8.751 8.300 0.312 0.000 0.633 5 K N -1.382 119.015 120.400 -0.006 0.000 2.378 5 K HA 0.354 4.547 4.320 -0.212 0.000 0.244 5 K C -1.792 174.813 176.600 0.008 0.000 1.039 5 K CA -1.254 54.966 56.287 -0.111 0.000 0.863 5 K CB 2.863 35.318 32.500 -0.075 0.000 1.326 5 K HN -0.499 7.837 8.250 0.143 0.000 0.460 6 L N 0.143 121.364 121.223 -0.004 0.000 2.421 6 L HA 0.510 4.876 4.340 0.043 0.000 0.267 6 L C -1.743 175.141 176.870 0.023 0.000 1.036 6 L CA -3.048 51.805 54.840 0.022 0.000 0.829 6 L CB 0.400 42.465 42.059 0.010 0.000 1.437 6 L HN -0.009 8.200 8.230 -0.034 0.000 0.488 7 P HA -0.164 4.271 4.420 0.026 0.000 0.245 7 P C -1.670 175.639 177.300 0.017 0.000 1.347 7 P CA 0.962 64.075 63.100 0.021 0.000 1.314 7 P CB -0.798 30.913 31.700 0.018 0.000 1.679 8 D N 2.190 122.602 120.400 0.020 0.000 3.074 8 D HA 0.029 4.678 4.640 0.014 0.000 0.227 8 D C -0.128 176.196 176.300 0.040 0.000 1.553 8 D CA -0.065 53.946 54.000 0.019 0.000 1.347 8 D CB 1.897 42.700 40.800 0.005 0.000 1.021 8 D HN -0.108 8.270 8.370 0.025 0.008 0.260 9 I N -4.390 116.218 120.570 0.064 0.000 5.239 9 I HA -0.414 3.850 4.170 0.157 0.000 0.126 9 I C -0.874 175.317 176.117 0.123 0.000 1.406 9 I CA 0.965 62.326 61.300 0.102 0.000 2.630 9 I CB -2.489 35.541 38.000 0.051 0.000 2.481 9 I HN 0.162 8.406 8.210 0.056 0.000 0.319 10 G N 1.214 110.073 108.800 0.099 0.000 3.434 10 G HA2 0.186 4.193 3.960 0.079 0.000 0.197 10 G HA3 0.186 4.164 3.960 0.030 0.000 0.197 10 G C -1.542 173.368 174.900 0.017 0.000 1.559 10 G CA -0.254 44.884 45.100 0.064 0.000 0.852 10 G HN -0.047 8.638 8.290 0.076 -0.349 0.682 11 E N 0.815 120.995 120.200 -0.034 0.000 2.204 11 E HA 0.113 4.383 4.350 -0.132 0.000 0.276 11 E C 0.469 176.996 176.600 -0.121 0.000 0.974 11 E CA -0.249 56.097 56.400 -0.091 0.000 0.815 11 E CB 0.453 30.124 29.700 -0.049 0.000 1.119 11 E HN 0.004 8.352 8.360 -0.020 0.000 0.393 12 G N 4.848 113.545 108.800 -0.173 0.000 3.626 12 G HA2 -0.217 3.674 3.960 -0.114 0.000 0.241 12 G HA3 -0.217 3.680 3.960 -0.104 0.000 0.241 12 G C -0.864 173.926 174.900 -0.183 0.000 1.824 12 G CA -0.241 44.775 45.100 -0.141 0.000 1.511 12 G HN 0.509 8.671 8.290 -0.212 0.000 0.600 13 I N 2.871 123.342 120.570 -0.164 0.000 2.714 13 I HA 0.424 4.652 4.170 -0.131 -0.137 0.276 13 I C -0.828 175.259 176.117 -0.050 0.000 1.196 13 I CA -1.344 59.885 61.300 -0.119 0.000 1.068 13 I CB -0.277 37.683 38.000 -0.066 0.000 1.291 13 I HN -0.020 8.110 8.210 -0.132 0.000 0.530 14 H N 1.442 120.506 119.070 -0.009 0.000 2.533 14 H HA 0.206 4.752 4.556 -0.015 0.000 0.271 14 H C -0.358 174.976 175.328 0.009 0.000 1.000 14 H CA -1.863 54.182 56.048 -0.005 0.000 1.149 14 H CB 0.113 29.877 29.762 0.003 0.000 1.375 14 H HN 0.248 8.257 8.280 -0.451 0.000 0.582 15 E N -2.041 118.296 120.200 0.229 0.000 2.412 15 E HA 0.385 4.910 4.350 0.141 -0.090 0.255 15 E C -1.002 175.672 176.600 0.123 0.000 0.933 15 E CA -1.918 54.577 56.400 0.158 0.000 0.823 15 E CB 3.321 33.119 29.700 0.163 0.000 1.352 15 E HN -0.562 7.827 8.360 0.192 0.086 0.406 16 G N -2.580 106.316 108.800 0.161 0.000 2.782 16 G HA2 0.191 4.243 3.960 0.154 0.000 0.280 16 G HA3 0.191 4.375 3.960 0.374 0.000 0.280 16 G C -2.432 172.553 174.900 0.141 0.000 1.526 16 G CA -0.034 45.191 45.100 0.208 0.000 1.083 16 G HN 0.656 8.956 8.290 0.153 0.081 0.552 17 E N 7.220 127.475 120.200 0.092 0.000 1.924 17 E HA 0.248 4.634 4.350 0.060 0.000 0.261 17 E C -1.544 175.078 176.600 0.036 0.000 1.088 17 E CA -2.106 54.328 56.400 0.057 0.000 0.909 17 E CB 0.850 30.573 29.700 0.040 0.000 1.112 17 E HN 0.162 8.571 8.360 0.080 0.000 0.425 18 I N 6.636 127.224 120.570 0.031 0.000 2.347 18 I HA -0.167 4.080 4.170 -0.079 -0.124 0.294 18 I C -0.241 175.866 176.117 -0.018 0.000 1.090 18 I CA 0.871 62.150 61.300 -0.035 0.000 1.314 18 I CB -0.762 37.218 38.000 -0.034 0.000 1.423 18 I HN -0.155 8.087 8.210 0.053 0.000 0.503 19 V N 8.614 128.505 119.914 -0.039 0.000 2.374 19 V HA -0.164 3.954 4.120 -0.003 0.000 0.241 19 V C -0.207 175.867 176.094 -0.032 0.000 1.034 19 V CA 2.631 64.918 62.300 -0.022 0.000 1.037 19 V CB 0.416 32.225 31.823 -0.022 0.000 0.682 19 V HN 0.291 8.445 8.190 -0.059 0.000 0.463 20 K N -2.922 117.430 120.400 -0.079 0.000 2.444 20 K HA 0.309 4.614 4.320 -0.025 0.000 0.252 20 K C -2.655 173.848 176.600 -0.162 0.000 0.993 20 K CA -1.672 54.557 56.287 -0.096 0.000 0.847 20 K CB 3.585 35.987 32.500 -0.163 0.000 1.340 20 K HN -0.541 7.652 8.250 -0.096 0.000 0.446 21 W N -1.337 119.906 121.300 -0.094 0.000 2.929 21 W HA 0.278 5.172 4.660 0.207 -0.110 0.345 21 W C -0.515 175.942 176.519 -0.102 0.000 1.151 21 W CA -0.877 56.487 57.345 0.033 0.000 1.111 21 W CB 3.530 32.988 29.460 -0.005 0.000 1.449 21 W HN 0.055 8.262 8.180 0.044 0.000 0.572 22 F N -1.340 118.848 119.950 0.396 0.000 2.640 22 F HA 0.183 4.793 4.527 0.137 0.000 0.285 22 F C -0.286 175.620 175.800 0.175 0.000 1.031 22 F CA 1.000 59.119 58.000 0.199 0.000 1.240 22 F CB 1.617 40.691 39.000 0.124 0.000 1.011 22 F HN -0.087 8.887 8.300 1.123 0.000 0.656 23 V N -2.813 117.360 119.914 0.433 0.000 3.302 23 V HA 0.077 4.281 4.120 0.139 0.000 0.316 23 V C -2.034 174.064 176.094 0.007 0.000 1.111 23 V CA -2.457 59.947 62.300 0.173 0.000 1.029 23 V CB 1.908 33.815 31.823 0.141 0.000 1.170 23 V HN -0.599 8.001 8.190 0.684 0.000 0.452 24 K N -1.617 118.749 120.400 -0.058 0.000 2.385 24 K HA 0.508 4.708 4.320 -0.200 0.000 0.248 24 K C -2.275 174.235 176.600 -0.151 0.000 0.955 24 K CA -3.265 52.945 56.287 -0.129 0.000 0.816 24 K CB 0.042 32.501 32.500 -0.070 0.000 1.250 24 K HN -0.212 8.025 8.250 -0.021 0.000 0.434 25 P HA -0.017 4.390 4.420 -0.178 -0.094 0.276 25 P C -0.014 177.230 177.300 -0.094 0.000 1.235 25 P CA 0.215 63.217 63.100 -0.162 0.000 0.772 25 P CB -0.045 31.546 31.700 -0.182 0.000 0.871 26 G N 5.436 114.195 108.800 -0.069 0.000 2.211 26 G HA2 -0.380 3.561 3.960 -0.033 0.000 0.201 26 G HA3 -0.380 3.556 3.960 -0.041 0.000 0.201 26 G C -0.795 174.090 174.900 -0.025 0.000 0.997 26 G CA -0.275 44.800 45.100 -0.040 0.000 0.652 26 G HN 0.726 8.862 8.290 -0.072 0.110 0.500 27 D N 0.014 120.399 120.400 -0.025 0.000 2.478 27 D HA 0.189 4.826 4.640 -0.005 0.000 0.269 27 D C -1.442 174.861 176.300 0.005 0.000 1.232 27 D CA -0.530 53.467 54.000 -0.006 0.000 1.059 27 D CB 2.082 42.881 40.800 -0.000 0.000 1.104 27 D HN -0.645 7.651 8.370 -0.039 0.050 0.566 28 E N -1.780 118.428 120.200 0.014 0.000 2.134 28 E HA 0.151 4.516 4.350 0.025 0.000 0.278 28 E C -0.836 175.781 176.600 0.029 0.000 0.959 28 E CA -0.879 55.534 56.400 0.023 0.000 0.783 28 E CB 0.555 30.268 29.700 0.022 0.000 1.095 28 E HN 0.098 8.466 8.360 0.013 0.000 0.399 29 V N 5.372 125.308 119.914 0.035 0.000 2.966 29 V HA 0.175 4.317 4.120 0.037 0.000 0.317 29 V C -1.570 174.548 176.094 0.040 0.000 1.070 29 V CA -2.250 60.073 62.300 0.039 0.000 1.008 29 V CB 3.044 34.892 31.823 0.041 0.000 1.070 29 V HN 0.610 8.823 8.190 0.039 0.000 0.457 30 N N 3.618 122.339 118.700 0.035 0.000 2.620 30 N HA 0.065 4.828 4.740 0.040 0.000 0.307 30 N C -1.531 173.999 175.510 0.033 0.000 1.316 30 N CA -0.515 52.555 53.050 0.034 0.000 0.931 30 N CB 2.076 40.579 38.487 0.027 0.000 1.116 30 N HN 0.075 8.475 8.380 0.033 0.000 0.573 31 E N -1.779 118.439 120.200 0.030 0.000 3.582 31 E HA 0.091 4.454 4.350 0.022 0.000 0.217 31 E C -1.771 174.836 176.600 0.011 0.000 1.092 31 E CA -1.079 55.337 56.400 0.027 0.000 1.365 31 E CB -0.640 29.086 29.700 0.044 0.000 1.278 31 E HN 0.237 8.614 8.360 0.029 0.000 0.439 32 D N -4.247 116.153 120.400 0.000 0.000 3.783 32 D HA -0.008 4.619 4.640 -0.021 0.000 0.249 32 D C -1.330 174.954 176.300 -0.026 0.000 1.271 32 D CA 0.194 54.186 54.000 -0.013 0.000 0.818 32 D CB -0.753 40.045 40.800 -0.003 0.000 1.715 32 D HN -0.144 8.148 8.370 0.002 0.080 0.497 33 D N -0.561 119.821 120.400 -0.031 0.000 2.588 33 D HA 0.253 4.870 4.640 -0.038 0.000 0.268 33 D C -1.041 175.190 176.300 -0.116 0.000 1.176 33 D CA -1.570 52.404 54.000 -0.043 0.000 1.080 33 D CB 2.701 43.502 40.800 0.002 0.000 1.186 33 D HN -0.611 7.745 8.370 -0.023 0.000 0.619 34 V N -2.261 117.544 119.914 -0.182 0.000 3.369 34 V HA 0.101 4.013 4.120 -0.346 0.000 0.301 34 V C -0.394 175.603 176.094 -0.161 0.000 1.184 34 V CA -1.500 60.566 62.300 -0.390 0.000 1.013 34 V CB 1.879 33.041 31.823 -1.101 0.000 1.230 34 V HN 0.026 8.146 8.190 -0.117 0.000 0.464 35 L N -2.381 118.704 121.223 -0.230 0.000 3.878 35 L HA 0.280 4.833 4.340 0.356 0.000 0.207 35 L C -1.330 175.368 176.870 -0.287 0.000 1.209 35 L CA 0.261 55.096 54.840 -0.009 0.000 1.453 35 L CB 1.677 43.689 42.059 -0.079 0.000 1.818 35 L HN -0.016 7.920 8.230 -0.489 0.000 0.806 36 C N -5.134 113.754 119.300 -0.686 0.000 2.668 36 C HA 0.520 4.664 4.460 -0.674 -0.088 0.355 36 C C -1.364 173.493 174.990 -0.222 0.000 1.277 36 C CA -2.986 55.537 59.018 -0.825 0.000 1.787 36 C CB 4.008 30.926 27.740 -1.371 0.000 2.233 36 C HN -0.023 7.907 8.230 -0.501 0.000 0.495 37 E N 0.557 120.689 120.200 -0.114 0.000 2.235 37 E HA 0.710 5.283 4.350 0.015 -0.214 0.252 37 E C -1.390 175.171 176.600 -0.066 0.000 0.886 37 E CA -1.262 55.153 56.400 0.025 0.000 0.767 37 E CB 2.253 32.044 29.700 0.150 0.000 1.205 37 E HN 0.593 8.697 8.360 -0.280 0.087 0.421 38 V N 5.113 125.000 119.914 -0.046 0.000 2.769 38 V HA 0.864 5.172 4.120 -0.026 -0.204 0.312 38 V C -1.839 174.252 176.094 -0.005 0.000 1.058 38 V CA -2.745 59.545 62.300 -0.018 0.000 0.952 38 V CB 3.332 35.172 31.823 0.028 0.000 1.019 38 V HN 0.894 9.061 8.190 -0.039 0.000 0.445 39 Q N 3.331 123.133 119.800 0.003 0.000 2.301 39 Q HA 0.811 5.320 4.340 -0.002 -0.171 0.267 39 Q C -1.564 174.440 176.000 0.006 0.000 1.035 39 Q CA -1.493 54.311 55.803 0.002 0.000 0.856 39 Q CB 3.688 32.428 28.738 0.003 0.000 1.337 39 Q HN 0.514 8.789 8.270 0.010 0.000 0.450 40 N N 3.003 121.702 118.700 -0.001 0.000 3.106 40 N HA 0.214 4.955 4.740 0.003 0.000 0.253 40 N C -0.688 174.817 175.510 -0.008 0.000 1.506 40 N CA -0.959 52.089 53.050 -0.004 0.000 0.876 40 N CB 2.065 40.544 38.487 -0.014 0.000 1.452 40 N HN 0.606 8.984 8.380 -0.004 0.000 0.542 41 D N 0.019 120.412 120.400 -0.012 0.000 3.691 41 D HA -0.414 4.220 4.640 -0.011 0.000 0.228 41 D C -0.117 176.177 176.300 -0.011 0.000 1.236 41 D CA 2.514 56.506 54.000 -0.013 0.000 0.888 41 D CB -0.593 40.195 40.800 -0.021 0.000 0.969 41 D HN 0.253 8.614 8.370 -0.015 0.000 0.560 42 K N -3.686 116.707 120.400 -0.012 0.000 2.562 42 K HA 0.048 4.363 4.320 -0.008 0.000 0.218 42 K C -1.553 175.041 176.600 -0.010 0.000 1.374 42 K CA -0.636 55.645 56.287 -0.010 0.000 0.996 42 K CB 1.796 34.289 32.500 -0.011 0.000 1.127 42 K HN -0.250 7.981 8.250 -0.015 0.010 0.603 43 A N 0.288 123.100 122.820 -0.013 0.000 2.320 43 A HA 0.283 4.597 4.320 -0.011 0.000 0.334 43 A C -2.205 175.372 177.584 -0.010 0.000 1.147 43 A CA -0.972 51.057 52.037 -0.013 0.000 0.820 43 A CB 2.399 21.388 19.000 -0.018 0.000 1.218 43 A HN -0.612 7.692 8.150 -0.014 -0.162 0.482 44 V N 1.535 121.444 119.914 -0.009 0.000 2.398 44 V HA 0.721 5.027 4.120 -0.005 -0.189 0.282 44 V C -1.165 174.925 176.094 -0.007 0.000 1.014 44 V CA -1.119 61.179 62.300 -0.005 0.000 0.838 44 V CB 0.071 31.895 31.823 0.001 0.000 1.018 44 V HN 0.125 8.309 8.190 -0.009 0.000 0.432 45 V N 7.119 127.024 119.914 -0.015 0.000 3.149 45 V HA 0.655 4.764 4.120 -0.019 0.000 0.310 45 V C -1.570 174.498 176.094 -0.043 0.000 1.353 45 V CA -2.142 60.142 62.300 -0.026 0.000 1.040 45 V CB 3.038 34.840 31.823 -0.035 0.000 1.136 45 V HN 0.889 9.069 8.190 -0.016 0.000 0.477 46 E N -1.303 118.856 120.200 -0.070 0.000 2.370 46 E HA 0.831 5.282 4.350 -0.121 -0.173 0.259 46 E C -1.246 175.291 176.600 -0.105 0.000 0.947 46 E CA -2.521 53.810 56.400 -0.114 0.000 0.809 46 E CB 2.867 32.464 29.700 -0.171 0.000 1.300 46 E HN -0.038 8.283 8.360 -0.064 0.000 0.419 47 I N 0.652 121.145 120.570 -0.129 0.000 2.476 47 I HA 0.378 4.490 4.170 -0.096 0.000 0.281 47 I C -2.248 173.783 176.117 -0.143 0.000 1.040 47 I CA -3.321 57.916 61.300 -0.106 0.000 1.094 47 I CB 1.943 39.915 38.000 -0.047 0.000 1.219 47 I HN 0.273 8.376 8.210 -0.178 0.000 0.450 48 P HA 0.319 4.773 4.420 -0.158 -0.129 0.302 48 P C -0.779 176.460 177.300 -0.102 0.000 1.307 48 P CA -1.252 61.773 63.100 -0.125 0.000 0.754 48 P CB 1.259 32.898 31.700 -0.101 0.000 1.298 49 S N -0.415 115.240 115.700 -0.076 0.000 2.489 49 S HA 0.208 4.629 4.470 -0.082 0.000 0.277 49 S C -0.784 173.797 174.600 -0.033 0.000 1.230 49 S CA -1.158 57.009 58.200 -0.054 0.000 1.053 49 S CB -0.473 62.715 63.200 -0.020 0.000 0.955 49 S HN -0.140 8.125 8.310 -0.074 0.000 0.488 50 P HA 0.021 4.436 4.420 -0.008 0.000 0.217 50 P C -1.612 175.671 177.300 -0.028 0.000 1.154 50 P CA 0.771 63.882 63.100 0.018 0.000 0.841 50 P CB 0.537 32.317 31.700 0.132 0.000 0.788 51 V N -6.531 113.399 119.914 0.026 0.000 3.130 51 V HA 0.149 4.680 4.120 -0.002 -0.412 0.310 51 V C -2.187 173.950 176.094 0.072 0.000 1.158 51 V CA -3.694 58.612 62.300 0.010 0.000 1.029 51 V CB 3.973 35.730 31.823 -0.111 0.000 1.057 51 V HN -0.869 7.377 8.190 0.093 0.000 0.436 52 K N 1.669 122.126 120.400 0.095 0.000 2.156 52 K HA 0.402 4.811 4.320 0.071 -0.047 0.250 52 K C -1.180 175.490 176.600 0.116 0.000 0.955 52 K CA -1.752 54.589 56.287 0.090 0.000 0.855 52 K CB 2.483 35.029 32.500 0.077 0.000 1.101 52 K HN -0.123 8.367 8.250 0.114 -0.171 0.434 53 G N -0.000 108.856 108.800 0.094 0.000 2.441 53 G HA2 -0.025 3.986 3.960 0.086 0.000 0.225 53 G HA3 -0.025 4.267 3.960 0.115 -0.264 0.225 53 G C -2.539 172.401 174.900 0.067 0.000 1.200 53 G CA 0.609 45.765 45.100 0.093 0.000 0.947 53 G HN -0.646 7.689 8.290 0.075 0.000 0.484 54 K N 0.291 120.728 120.400 0.060 0.000 2.240 54 K HA 0.784 5.270 4.320 0.031 -0.148 0.237 54 K C -0.708 175.913 176.600 0.034 0.000 1.027 54 K CA -2.726 53.584 56.287 0.038 0.000 0.937 54 K CB 2.619 35.137 32.500 0.029 0.000 1.171 54 K HN 0.221 8.834 8.250 0.070 -0.321 0.479 55 V N 1.284 121.204 119.914 0.009 0.000 2.454 55 V HA 0.237 4.356 4.120 -0.002 0.000 0.255 55 V C 0.531 176.604 176.094 -0.035 0.000 1.009 55 V CA -1.231 61.060 62.300 -0.015 0.000 1.149 55 V CB -0.876 30.926 31.823 -0.034 0.000 1.418 55 V HN -0.339 7.853 8.190 0.003 0.000 0.567 56 L N 2.558 123.775 121.223 -0.010 0.000 2.059 56 L HA -0.458 3.876 4.340 -0.011 0.000 0.242 56 L C 0.261 177.106 176.870 -0.042 0.000 1.107 56 L CA 3.859 58.690 54.840 -0.014 0.000 0.836 56 L CB -0.320 41.743 42.059 0.006 0.000 0.933 56 L HN 0.348 8.520 8.230 0.011 0.065 0.446 57 E N -7.081 113.088 120.200 -0.052 0.000 2.416 57 E HA 0.257 4.549 4.350 -0.096 0.000 0.273 57 E C -2.029 174.496 176.600 -0.126 0.000 0.935 57 E CA -1.294 55.057 56.400 -0.082 0.000 0.784 57 E CB 3.755 33.422 29.700 -0.054 0.000 1.301 57 E HN -0.311 8.029 8.360 -0.034 0.000 0.454 58 I N -0.295 120.172 120.570 -0.172 0.000 2.534 58 I HA 0.240 4.436 4.170 -0.216 -0.156 0.288 58 I C -0.696 175.323 176.117 -0.164 0.000 1.077 58 I CA -0.735 60.415 61.300 -0.250 0.000 1.051 58 I CB 2.131 39.853 38.000 -0.464 0.000 1.234 58 I HN 0.291 8.409 8.210 -0.154 0.000 0.425 59 L N 7.737 128.894 121.223 -0.111 0.000 2.262 59 L HA 0.162 4.462 4.340 -0.068 0.000 0.197 59 L C -0.109 176.725 176.870 -0.062 0.000 1.073 59 L CA 1.448 56.248 54.840 -0.067 0.000 0.800 59 L CB 0.764 42.805 42.059 -0.031 0.000 0.987 59 L HN 0.946 9.114 8.230 -0.102 0.000 0.470 60 V N -2.597 117.287 119.914 -0.050 0.000 2.384 60 V HA 0.325 4.433 4.120 -0.019 0.000 0.287 60 V C -1.637 174.445 176.094 -0.019 0.000 1.020 60 V CA -3.170 59.120 62.300 -0.016 0.000 0.850 60 V CB 0.903 32.737 31.823 0.018 0.000 0.987 60 V HN -0.647 7.512 8.190 -0.052 0.000 0.436 61 P HA 0.088 4.315 4.420 -0.323 0.000 0.195 61 P C -1.135 176.390 177.300 0.375 0.000 1.086 61 P CA 1.074 64.143 63.100 -0.051 0.000 0.798 61 P CB 0.652 32.269 31.700 -0.137 0.000 0.679 62 E N -2.024 118.359 120.200 0.305 0.000 2.449 62 E HA 0.047 4.604 4.350 0.204 -0.084 0.254 62 E C 1.198 177.866 176.600 0.113 0.000 0.907 62 E CA -1.793 54.757 56.400 0.249 0.000 0.840 62 E CB 1.586 31.450 29.700 0.273 0.000 1.459 62 E HN -0.597 7.866 8.360 0.172 0.000 0.407 63 G N -0.978 107.866 108.800 0.073 0.000 2.550 63 G HA2 -0.430 3.549 3.960 0.031 0.000 0.233 63 G HA3 -0.430 3.554 3.960 0.038 0.000 0.233 63 G C -0.355 174.568 174.900 0.039 0.000 1.170 63 G CA 1.637 46.762 45.100 0.043 0.000 0.693 63 G HN 0.328 8.658 8.290 0.068 0.000 0.512 64 T N 3.811 118.394 114.554 0.048 0.000 2.897 64 T HA 0.215 4.585 4.350 0.034 0.000 0.278 64 T C -1.373 173.359 174.700 0.052 0.000 0.981 64 T CA -0.811 61.314 62.100 0.042 0.000 0.973 64 T CB 1.460 70.350 68.868 0.037 0.000 1.092 64 T HN -0.436 7.718 8.240 0.061 0.123 0.543 65 V N 0.118 120.062 119.914 0.051 0.000 2.732 65 V HA 0.561 4.891 4.120 0.073 -0.166 0.310 65 V C -0.916 175.223 176.094 0.075 0.000 1.053 65 V CA -2.202 60.137 62.300 0.065 0.000 0.957 65 V CB 2.109 33.966 31.823 0.056 0.000 1.018 65 V HN 0.116 8.331 8.190 0.042 0.000 0.452 66 A N 5.021 127.906 122.820 0.108 0.000 2.386 66 A HA 0.404 4.778 4.320 0.090 0.000 0.308 66 A C -2.064 175.600 177.584 0.134 0.000 1.128 66 A CA -1.695 50.417 52.037 0.125 0.000 0.789 66 A CB 3.190 22.292 19.000 0.170 0.000 1.325 66 A HN 0.800 8.914 8.150 0.130 0.114 0.437 67 T N -1.645 112.978 114.554 0.115 0.000 2.780 67 T HA 0.635 5.149 4.350 0.087 -0.112 0.263 67 T C -0.957 173.814 174.700 0.118 0.000 0.993 67 T CA -1.895 60.256 62.100 0.085 0.000 1.010 67 T CB 1.446 70.324 68.868 0.017 0.000 1.642 67 T HN 0.141 8.446 8.240 0.108 0.000 0.587 68 V N -0.995 118.968 119.914 0.082 0.000 3.019 68 V HA 0.168 4.345 4.120 0.095 0.000 0.317 68 V C 1.154 177.284 176.094 0.060 0.000 1.094 68 V CA -2.000 60.345 62.300 0.074 0.000 1.000 68 V CB 1.910 33.767 31.823 0.057 0.000 1.060 68 V HN -0.275 7.948 8.190 0.054 0.000 0.443 69 G N 4.161 112.997 108.800 0.060 0.000 2.527 69 G HA2 -0.397 3.589 3.960 0.044 0.000 0.218 69 G HA3 -0.397 3.584 3.960 0.035 0.000 0.218 69 G C -1.026 173.908 174.900 0.058 0.000 1.177 69 G CA 0.531 45.659 45.100 0.047 0.000 0.695 69 G HN 0.575 8.904 8.290 0.066 0.000 0.517 70 Q N 1.755 121.596 119.800 0.068 0.000 2.317 70 Q HA 0.257 4.633 4.340 0.060 0.000 0.229 70 Q C -0.886 175.182 176.000 0.113 0.000 0.984 70 Q CA -0.469 55.379 55.803 0.075 0.000 0.911 70 Q CB 1.343 30.123 28.738 0.071 0.000 1.217 70 Q HN -0.261 7.913 8.270 0.068 0.137 0.501 71 T N 1.226 115.843 114.554 0.106 0.000 2.893 71 T HA 0.100 4.564 4.350 0.190 0.000 0.279 71 T C -1.304 173.472 174.700 0.127 0.000 0.991 71 T CA -0.312 61.871 62.100 0.138 0.000 0.950 71 T CB 1.157 70.085 68.868 0.100 0.000 1.223 71 T HN 0.053 8.340 8.240 0.079 0.000 0.585 72 L N -2.077 119.209 121.223 0.104 0.000 2.865 72 L HA 0.396 4.732 4.340 -0.006 0.000 0.167 72 L C -1.723 175.118 176.870 -0.049 0.000 1.135 72 L CA 0.818 55.645 54.840 -0.021 0.000 0.895 72 L CB 2.624 44.502 42.059 -0.302 0.000 1.643 72 L HN -0.096 8.215 8.230 0.136 0.000 0.518 73 I N -6.380 114.171 120.570 -0.031 0.000 3.042 73 I HA 0.750 5.054 4.170 -0.069 -0.176 0.310 73 I C -2.307 173.841 176.117 0.052 0.000 1.117 73 I CA -2.590 58.690 61.300 -0.034 0.000 1.003 73 I CB 3.708 41.677 38.000 -0.051 0.000 1.228 73 I HN -0.605 7.607 8.210 0.003 0.000 0.443 74 T N 2.896 117.475 114.554 0.042 0.000 2.883 74 T HA 0.769 5.381 4.350 0.141 -0.177 0.296 74 T C -2.317 172.437 174.700 0.090 0.000 1.117 74 T CA -2.133 60.025 62.100 0.097 0.000 1.006 74 T CB 2.768 71.689 68.868 0.089 0.000 1.191 74 T HN -0.250 7.990 8.240 -0.001 0.000 0.508 75 L N 1.637 122.954 121.223 0.157 0.000 2.388 75 L HA 0.557 5.115 4.340 0.106 -0.155 0.264 75 L C -2.589 174.389 176.870 0.181 0.000 0.998 75 L CA -1.853 53.085 54.840 0.164 0.000 0.817 75 L CB 4.690 46.870 42.059 0.201 0.000 1.338 75 L HN 0.495 8.824 8.230 0.216 0.031 0.414 76 D N 0.428 120.909 120.400 0.136 0.000 2.217 76 D HA 0.199 4.907 4.640 0.115 0.000 0.243 76 D C -1.744 174.640 176.300 0.140 0.000 1.054 76 D CA -0.970 53.100 54.000 0.116 0.000 0.838 76 D CB 2.053 42.899 40.800 0.077 0.000 1.162 76 D HN -0.170 8.269 8.370 0.115 0.000 0.472 77 A N 1.328 124.235 122.820 0.145 0.000 3.410 77 A HA 0.516 4.957 4.320 0.201 0.000 0.276 77 A C -1.997 175.679 177.584 0.152 0.000 0.995 77 A CA -2.736 49.422 52.037 0.201 0.000 0.934 77 A CB 0.425 19.585 19.000 0.266 0.000 1.191 77 A HN 0.451 8.673 8.150 0.120 0.000 0.511 78 P HA -0.220 4.220 4.420 0.033 0.000 0.208 78 P C -0.491 176.801 177.300 -0.013 0.000 1.341 78 P CA 0.802 63.922 63.100 0.034 0.000 1.235 78 P CB -1.720 29.995 31.700 0.024 0.000 1.764 79 G N -0.525 108.257 108.800 -0.029 0.000 2.542 79 G HA2 -0.172 3.727 3.960 -0.102 0.000 0.223 79 G HA3 -0.172 3.671 3.960 -0.195 0.000 0.223 79 G C -1.877 172.857 174.900 -0.277 0.000 1.041 79 G CA 0.028 45.041 45.100 -0.145 0.000 0.928 79 G HN 0.304 8.583 8.290 0.025 0.027 0.558 80 Y N 0.000 120.278 120.300 -0.036 0.000 2.660 80 Y HA 0.000 4.519 4.550 -0.052 0.000 0.201 80 Y CA 0.000 58.062 58.100 -0.063 0.000 1.940 80 Y CB 0.000 38.415 38.460 -0.075 0.000 1.050 80 Y HN 0.000 8.321 8.280 0.069 0.000 0.758