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 1aw3_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKDVKYYTLE EIQKHKDSKS TWVILHHKVY DLTKFLEEHP GGEEVLREQA DATA SEQUENCE GGDATENFED VGHSTDAREL SKTYIIGELH PDDRSKIAKP SETL 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 D HA 0.000 4.651 4.640 0.019 0.000 0.175 1 D C 0.000 176.301 176.300 0.002 0.000 2.045 1 D CA 0.000 54.010 54.000 0.017 0.000 0.868 1 D CB 0.000 40.809 40.800 0.014 0.000 0.688 2 K N -2.775 117.621 120.400 -0.007 0.000 11.019 2 K HA -0.352 3.961 4.320 -0.013 0.000 0.526 2 K C -0.225 176.355 176.600 -0.033 0.000 0.390 2 K CA 2.082 58.363 56.287 -0.011 0.000 1.933 2 K CB -0.793 31.709 32.500 0.004 0.000 0.774 2 K HN 0.215 8.462 8.250 -0.004 0.000 1.230 3 D N -1.458 118.919 120.400 -0.037 0.000 2.584 3 D HA 0.093 4.714 4.640 -0.032 0.000 0.254 3 D C 0.705 176.926 176.300 -0.132 0.000 1.085 3 D CA 1.489 55.463 54.000 -0.044 0.000 0.971 3 D CB 1.536 42.366 40.800 0.051 0.000 1.103 3 D HN 0.016 8.310 8.370 -0.008 0.072 0.453 4 V N -2.844 116.924 119.914 -0.244 0.000 4.306 4 V HA 0.207 4.156 4.120 -0.285 0.000 0.303 4 V C -1.175 174.667 176.094 -0.421 0.000 1.454 4 V CA -2.242 59.829 62.300 -0.382 0.000 0.910 4 V CB 1.011 32.483 31.823 -0.586 0.000 1.241 4 V HN -0.208 7.856 8.190 -0.210 0.000 0.466 5 K N -0.073 119.983 120.400 -0.573 0.000 2.624 5 K HA 0.207 4.162 4.320 -0.608 0.000 0.200 5 K C -1.335 174.770 176.600 -0.825 0.000 1.036 5 K CA -1.175 54.666 56.287 -0.743 0.000 1.029 5 K CB -0.108 31.899 32.500 -0.823 0.000 1.317 5 K HN 0.116 7.997 8.250 -0.615 0.000 0.555 6 Y N 2.744 122.820 120.300 -0.374 0.000 2.784 6 Y HA -0.134 4.555 4.550 -0.107 -0.203 0.355 6 Y C 0.295 176.158 175.900 -0.061 0.000 1.198 6 Y CA 1.200 59.210 58.100 -0.150 0.000 1.588 6 Y CB -1.273 37.147 38.460 -0.067 0.000 1.220 6 Y HN 0.023 8.094 8.280 -0.349 0.000 0.517 7 Y N 4.612 125.048 120.300 0.226 0.000 2.387 7 Y HA 0.223 4.877 4.550 0.173 0.000 0.336 7 Y C 0.297 176.303 175.900 0.177 0.000 1.067 7 Y CA -1.181 57.029 58.100 0.184 0.000 1.114 7 Y CB 2.556 41.116 38.460 0.168 0.000 1.208 7 Y HN 0.680 9.091 8.280 0.219 0.000 0.458 8 T N -0.939 113.767 114.554 0.253 0.000 2.849 8 T HA 0.082 4.527 4.350 0.158 0.000 0.284 8 T C 0.834 175.616 174.700 0.135 0.000 1.004 8 T CA -1.766 60.403 62.100 0.114 0.000 1.021 8 T CB 1.750 70.580 68.868 -0.063 0.000 1.013 8 T HN 0.136 8.527 8.240 0.250 0.000 0.527 9 L N 0.634 121.918 121.223 0.101 0.000 1.989 9 L HA -0.385 4.016 4.340 0.101 0.000 0.211 9 L C 2.276 179.184 176.870 0.063 0.000 1.071 9 L CA 4.468 59.358 54.840 0.084 0.000 0.749 9 L CB -1.003 41.092 42.059 0.061 0.000 0.890 9 L HN 0.578 8.863 8.230 0.092 0.000 0.431 10 E N -1.186 119.038 120.200 0.040 0.000 2.058 10 E HA -0.379 3.979 4.350 0.014 0.000 0.194 10 E C 2.617 179.229 176.600 0.019 0.000 0.997 10 E CA 3.427 59.839 56.400 0.019 0.000 0.801 10 E CB -0.289 29.414 29.700 0.005 0.000 0.746 10 E HN 0.276 8.657 8.360 0.034 0.000 0.450 11 E N -0.527 119.698 120.200 0.042 0.000 2.033 11 E HA -0.288 4.071 4.350 0.016 0.000 0.199 11 E C 2.874 179.506 176.600 0.055 0.000 1.011 11 E CA 2.808 59.236 56.400 0.048 0.000 0.815 11 E CB -0.286 29.477 29.700 0.105 0.000 0.755 11 E HN -0.824 7.567 8.360 0.052 0.000 0.451 12 I N -0.141 120.489 120.570 0.099 0.000 2.264 12 I HA -0.564 3.694 4.170 0.147 0.000 0.248 12 I C 1.955 178.121 176.117 0.082 0.000 1.111 12 I CA 3.929 65.316 61.300 0.145 0.000 1.382 12 I CB -0.055 38.072 38.000 0.213 0.000 1.060 12 I HN 0.008 8.295 8.210 0.127 0.000 0.418 13 Q N -1.585 118.242 119.800 0.045 0.000 2.226 13 Q HA -0.265 4.321 4.340 0.024 -0.232 0.204 13 Q C 2.108 178.082 176.000 -0.043 0.000 0.975 13 Q CA 2.366 58.175 55.803 0.010 0.000 0.866 13 Q CB -0.042 28.701 28.738 0.008 0.000 0.915 13 Q HN 0.175 8.292 8.270 0.053 0.186 0.440 14 K N -1.883 118.467 120.400 -0.083 0.000 2.057 14 K HA -0.155 4.071 4.320 -0.156 0.000 0.206 14 K C 1.060 177.482 176.600 -0.298 0.000 1.050 14 K CA 1.596 57.770 56.287 -0.189 0.000 0.935 14 K CB 0.206 32.563 32.500 -0.240 0.000 0.715 14 K HN -0.496 7.558 8.250 -0.049 0.166 0.439 15 H N -0.578 118.260 119.070 -0.387 0.000 3.563 15 H HA 0.036 4.247 4.556 -0.574 0.000 0.219 15 H C -0.458 174.705 175.328 -0.276 0.000 1.771 15 H CA 0.548 56.255 56.048 -0.569 0.000 1.458 15 H CB -2.134 26.860 29.762 -1.280 0.000 1.796 15 H HN -0.628 7.486 8.280 -0.114 0.098 0.652 16 K N -1.248 119.079 120.400 -0.121 0.000 2.554 16 K HA 0.231 4.549 4.320 -0.003 0.000 0.211 16 K C -0.835 175.726 176.600 -0.064 0.000 1.226 16 K CA -0.424 55.835 56.287 -0.048 0.000 1.025 16 K CB 1.775 34.263 32.500 -0.019 0.000 1.021 16 K HN 0.007 8.064 8.250 -0.182 0.084 0.600 17 D N 0.669 121.001 120.400 -0.114 0.000 2.325 17 D HA -0.018 4.579 4.640 -0.073 0.000 0.262 17 D C 1.353 177.612 176.300 -0.069 0.000 1.263 17 D CA -0.211 53.731 54.000 -0.096 0.000 1.020 17 D CB 1.130 41.850 40.800 -0.134 0.000 1.117 17 D HN -0.777 7.487 8.370 -0.178 0.000 0.545 18 S N -0.266 115.398 115.700 -0.059 0.000 2.615 18 S HA -0.373 4.079 4.470 -0.031 0.000 0.330 18 S C -0.243 174.339 174.600 -0.030 0.000 1.300 18 S CA 2.677 60.852 58.200 -0.042 0.000 1.166 18 S CB -0.021 63.150 63.200 -0.047 0.000 1.246 18 S HN 0.403 8.675 8.310 -0.063 0.000 0.442 19 K N -4.349 116.027 120.400 -0.040 0.000 3.147 19 K HA 0.084 4.409 4.320 0.008 0.000 0.190 19 K C -2.031 174.565 176.600 -0.006 0.000 1.094 19 K CA -0.221 56.059 56.287 -0.012 0.000 1.024 19 K CB 0.054 32.549 32.500 -0.009 0.000 0.700 19 K HN -0.018 8.168 8.250 -0.070 0.022 0.424 20 S N 0.077 115.760 115.700 -0.029 0.000 2.440 20 S HA 0.293 4.830 4.470 0.112 0.000 0.142 20 S C -0.845 173.772 174.600 0.029 0.000 1.578 20 S CA -0.144 58.050 58.200 -0.009 0.000 1.260 20 S CB 1.380 64.484 63.200 -0.160 0.000 1.407 20 S HN -0.473 7.811 8.310 -0.043 0.000 0.392 21 T N 8.052 122.698 114.554 0.153 0.000 3.182 21 T HA 0.044 4.465 4.350 0.118 0.000 0.274 21 T C -0.897 174.029 174.700 0.377 0.000 0.997 21 T CA 0.960 63.167 62.100 0.179 0.000 1.082 21 T CB -0.781 68.153 68.868 0.110 0.000 1.005 21 T HN -0.384 7.948 8.240 0.152 0.000 0.688 22 W N 7.150 128.471 121.300 0.036 0.000 2.359 22 W HA 0.654 5.505 4.660 0.012 -0.184 0.344 22 W C -0.870 175.661 176.519 0.021 0.000 1.170 22 W CA -2.147 55.203 57.345 0.010 0.000 1.296 22 W CB 1.535 30.962 29.460 -0.055 0.000 1.197 22 W HN 0.190 8.562 8.180 0.320 0.000 0.618 23 V N -6.688 113.364 119.914 0.229 0.000 3.120 23 V HA 0.595 4.907 4.120 0.143 -0.107 0.303 23 V C -2.175 174.000 176.094 0.135 0.000 1.238 23 V CA -2.455 59.936 62.300 0.151 0.000 1.008 23 V CB 3.699 35.582 31.823 0.101 0.000 1.064 23 V HN 0.696 8.992 8.190 0.177 0.000 0.434 24 I N -1.845 118.777 120.570 0.088 0.000 2.354 24 I HA 0.759 5.175 4.170 0.072 -0.203 0.286 24 I C -1.322 174.803 176.117 0.014 0.000 1.007 24 I CA -1.714 59.621 61.300 0.059 0.000 1.167 24 I CB 1.114 39.134 38.000 0.033 0.000 1.320 24 I HN 0.083 8.334 8.210 0.068 0.000 0.458 25 L N 7.698 128.974 121.223 0.088 0.000 2.324 25 L HA 0.604 4.780 4.340 -0.273 0.000 0.274 25 L C -0.619 176.307 176.870 0.094 0.000 1.012 25 L CA -1.363 53.422 54.840 -0.091 0.000 0.859 25 L CB 0.218 42.042 42.059 -0.392 0.000 1.224 25 L HN 0.627 9.017 8.230 0.266 0.000 0.429 26 H N 4.534 123.576 119.070 -0.047 0.000 2.794 26 H HA -0.383 4.160 4.556 -0.022 0.000 0.334 26 H C -0.512 174.937 175.328 0.202 0.000 1.154 26 H CA 1.189 57.269 56.048 0.053 0.000 1.129 26 H CB -2.512 27.302 29.762 0.085 0.000 1.600 26 H HN 0.746 8.761 8.280 -0.442 0.000 0.410 27 H N -8.907 110.202 119.070 0.066 0.000 3.898 27 H HA -0.480 4.100 4.556 0.039 0.000 0.171 27 H C -1.067 174.256 175.328 -0.008 0.000 0.920 27 H CA 2.397 58.471 56.048 0.043 0.000 1.238 27 H CB -0.867 28.929 29.762 0.057 0.000 0.997 27 H HN 0.595 8.790 8.280 -0.142 0.000 0.380 28 K N -0.698 119.741 120.400 0.064 0.000 2.221 28 K HA 0.413 4.698 4.320 -0.220 -0.096 0.258 28 K C -1.658 174.685 176.600 -0.429 0.000 0.944 28 K CA -0.817 55.344 56.287 -0.211 0.000 0.823 28 K CB 2.769 35.131 32.500 -0.230 0.000 1.113 28 K HN -0.834 7.403 8.250 0.144 0.099 0.431 29 V N 3.387 122.979 119.914 -0.537 0.000 2.383 29 V HA 0.325 4.463 4.120 -0.241 -0.163 0.275 29 V C -0.722 174.906 176.094 -0.776 0.000 1.036 29 V CA -1.283 60.748 62.300 -0.449 0.000 0.889 29 V CB -0.072 31.608 31.823 -0.238 0.000 0.985 29 V HN 0.744 8.510 8.190 -0.504 0.121 0.459 30 Y N 6.295 126.456 120.300 -0.231 0.000 2.341 30 Y HA 0.318 4.895 4.550 -0.224 -0.162 0.338 30 Y C -1.296 174.405 175.900 -0.332 0.000 0.965 30 Y CA -1.574 56.388 58.100 -0.230 0.000 1.108 30 Y CB 2.589 40.969 38.460 -0.133 0.000 1.180 30 Y HN 1.026 9.254 8.280 -0.086 0.000 0.458 31 D N 2.329 122.545 120.400 -0.307 0.000 2.312 31 D HA 0.060 4.582 4.640 -0.197 0.000 0.252 31 D C -1.101 175.209 176.300 0.017 0.000 1.150 31 D CA 0.267 54.137 54.000 -0.216 0.000 0.870 31 D CB 1.254 41.949 40.800 -0.176 0.000 1.153 31 D HN -0.198 8.054 8.370 -0.197 0.000 0.457 32 L N 3.422 124.690 121.223 0.074 0.000 3.168 32 L HA 0.458 4.680 4.340 -0.196 0.000 0.277 32 L C 1.748 178.672 176.870 0.089 0.000 1.245 32 L CA -1.281 53.556 54.840 -0.004 0.000 1.035 32 L CB 0.206 42.277 42.059 0.020 0.000 1.399 32 L HN 0.561 8.900 8.230 0.183 0.000 0.580 33 T N 4.359 119.004 114.554 0.152 0.000 2.684 33 T HA -0.297 4.129 4.350 0.128 0.000 0.267 33 T C 1.362 176.131 174.700 0.114 0.000 1.036 33 T CA 4.886 67.075 62.100 0.148 0.000 1.148 33 T CB -0.131 68.856 68.868 0.198 0.000 0.863 33 T HN 0.607 9.323 8.240 0.193 -0.360 0.436 34 K N -1.295 119.186 120.400 0.136 0.000 2.417 34 K HA 0.071 4.458 4.320 0.112 0.000 0.196 34 K C -0.057 176.651 176.600 0.179 0.000 1.023 34 K CA 0.383 56.756 56.287 0.143 0.000 1.122 34 K CB 0.068 32.667 32.500 0.165 0.000 0.850 34 K HN -0.209 8.132 8.250 0.152 0.000 0.521 35 F N 0.357 120.248 119.950 -0.099 0.000 2.720 35 F HA 0.188 4.674 4.527 -0.069 0.000 0.301 35 F C -0.131 175.623 175.800 -0.077 0.000 1.103 35 F CA -1.189 56.701 58.000 -0.184 0.000 1.291 35 F CB 1.771 40.364 39.000 -0.678 0.000 1.086 35 F HN -0.257 7.904 8.300 0.131 0.217 0.592 36 L N 0.069 121.225 121.223 -0.112 0.000 1.976 36 L HA -0.538 3.689 4.340 -0.188 0.000 0.223 36 L C 2.296 179.065 176.870 -0.168 0.000 1.081 36 L CA 4.225 58.979 54.840 -0.143 0.000 0.784 36 L CB -0.916 41.120 42.059 -0.039 0.000 0.896 36 L HN -0.597 7.635 8.230 0.002 0.000 0.438 37 E N -3.168 116.972 120.200 -0.101 0.000 2.107 37 E HA -0.304 4.004 4.350 -0.070 0.000 0.191 37 E C 1.655 178.186 176.600 -0.115 0.000 0.982 37 E CA 2.479 58.833 56.400 -0.078 0.000 0.809 37 E CB -0.287 29.396 29.700 -0.027 0.000 0.756 37 E HN 0.258 8.585 8.360 -0.056 0.000 0.459 38 E N -2.174 117.946 120.200 -0.134 0.000 2.110 38 E HA -0.282 4.059 4.350 -0.014 0.000 0.193 38 E C 0.347 176.795 176.600 -0.253 0.000 0.988 38 E CA 1.686 58.032 56.400 -0.090 0.000 0.804 38 E CB 0.216 29.993 29.700 0.129 0.000 0.745 38 E HN -0.180 8.113 8.360 -0.113 0.000 0.458 39 H N 1.731 120.256 119.070 -0.909 0.000 3.237 39 H HA -0.050 3.801 4.556 -1.175 0.000 0.270 39 H C -1.030 174.114 175.328 -0.307 0.000 0.900 39 H CA -1.494 53.969 56.048 -0.975 0.000 1.415 39 H CB 0.653 29.764 29.762 -1.085 0.000 1.484 39 H HN -0.115 7.510 8.280 -0.902 0.114 0.540 40 P HA -0.073 4.231 4.420 -0.195 0.000 0.249 40 P C -1.105 175.921 177.300 -0.456 0.000 1.737 40 P CA 0.451 63.395 63.100 -0.259 0.000 1.128 40 P CB -1.752 29.891 31.700 -0.095 0.000 1.942 41 G N 1.370 109.858 108.800 -0.520 0.000 3.751 41 G HA2 -0.079 3.706 3.960 -0.291 0.000 0.216 41 G HA3 -0.079 3.405 3.960 -0.793 0.000 0.216 41 G C -1.355 173.405 174.900 -0.233 0.000 0.911 41 G CA 0.243 45.041 45.100 -0.503 0.000 0.869 41 G HN 0.334 8.347 8.290 -0.399 0.038 0.462 42 G N -0.230 108.485 108.800 -0.141 0.000 2.497 42 G HA2 -0.213 3.718 3.960 -0.048 0.000 0.686 42 G HA3 -0.213 3.749 3.960 0.002 0.000 0.686 42 G C -0.615 174.355 174.900 0.116 0.000 1.288 42 G CA -0.429 44.676 45.100 0.009 0.000 0.899 42 G HN -0.292 7.669 8.290 -0.334 0.129 0.608 43 E N 1.676 121.888 120.200 0.020 0.000 2.051 43 E HA -0.363 4.068 4.350 -0.029 -0.098 0.189 43 E C 1.389 178.000 176.600 0.019 0.000 0.979 43 E CA 2.623 59.023 56.400 -0.001 0.000 0.803 43 E CB 0.011 29.702 29.700 -0.015 0.000 0.761 43 E HN 0.362 8.719 8.360 -0.004 0.000 0.451 44 E N -1.198 119.016 120.200 0.023 0.000 2.038 44 E HA -0.273 4.086 4.350 0.016 0.000 0.195 44 E C 2.146 178.768 176.600 0.037 0.000 1.000 44 E CA 3.285 59.699 56.400 0.023 0.000 0.803 44 E CB -0.439 29.271 29.700 0.016 0.000 0.750 44 E HN 0.323 8.693 8.360 0.016 0.000 0.448 45 V N -2.702 117.249 119.914 0.061 0.000 2.380 45 V HA -0.320 3.839 4.120 0.064 0.000 0.251 45 V C 1.733 177.873 176.094 0.076 0.000 1.063 45 V CA 3.379 65.728 62.300 0.083 0.000 1.055 45 V CB -1.038 30.860 31.823 0.124 0.000 0.657 45 V HN 0.039 8.268 8.190 0.065 0.000 0.455 46 L N -0.362 120.890 121.223 0.048 0.000 1.994 46 L HA -0.336 4.003 4.340 -0.001 0.000 0.208 46 L C 2.246 179.129 176.870 0.022 0.000 1.071 46 L CA 2.953 57.791 54.840 -0.004 0.000 0.745 46 L CB -0.922 41.086 42.059 -0.084 0.000 0.892 46 L HN -0.774 7.391 8.230 0.060 0.102 0.431 47 R N -3.664 116.848 120.500 0.020 0.000 2.235 47 R HA -0.268 4.088 4.340 0.026 0.000 0.213 47 R C 2.284 178.598 176.300 0.023 0.000 1.059 47 R CA 1.474 57.587 56.100 0.021 0.000 0.997 47 R CB -0.429 29.879 30.300 0.013 0.000 0.884 47 R HN 0.122 8.225 8.270 0.017 0.178 0.462 48 E N -1.233 118.984 120.200 0.028 0.000 2.035 48 E HA -0.252 4.110 4.350 0.020 0.000 0.204 48 E C 1.032 177.648 176.600 0.027 0.000 1.025 48 E CA 2.544 58.960 56.400 0.027 0.000 0.835 48 E CB -0.098 29.623 29.700 0.035 0.000 0.764 48 E HN -0.009 8.333 8.360 0.031 0.036 0.457 49 Q N -2.699 117.122 119.800 0.035 0.000 1.911 49 Q HA 0.029 4.386 4.340 0.028 0.000 0.202 49 Q C 0.257 176.278 176.000 0.036 0.000 0.976 49 Q CA 0.363 56.187 55.803 0.035 0.000 0.845 49 Q CB 1.309 30.073 28.738 0.043 0.000 0.903 49 Q HN -0.393 7.902 8.270 0.042 0.000 0.437 50 A N -3.587 119.263 122.820 0.049 0.000 5.228 50 A HA -0.398 4.089 4.320 0.085 -0.116 0.518 50 A C 0.161 177.785 177.584 0.067 0.000 1.331 50 A CA 0.634 52.710 52.037 0.065 0.000 0.942 50 A CB -0.304 18.727 19.000 0.052 0.000 2.757 50 A HN -0.508 7.673 8.150 0.051 0.000 0.505 51 G N -0.836 108.026 108.800 0.103 0.000 2.396 51 G HA2 -0.454 3.665 3.960 0.176 0.000 0.288 51 G HA3 -0.454 3.617 3.960 0.063 -0.073 0.288 51 G C -0.830 174.118 174.900 0.080 0.000 0.926 51 G CA 1.109 46.273 45.100 0.106 0.000 1.211 51 G HN 0.304 8.591 8.290 0.146 0.091 0.496 52 G N -1.885 106.966 108.800 0.084 0.000 2.333 52 G HA2 -0.100 3.893 3.960 0.055 0.000 0.288 52 G HA3 -0.100 3.884 3.960 0.041 0.000 0.288 52 G C -2.887 172.036 174.900 0.039 0.000 1.286 52 G CA -0.313 44.820 45.100 0.054 0.000 0.865 52 G HN -0.766 7.585 8.290 0.101 0.000 0.506 53 D N 0.753 121.162 120.400 0.015 0.000 2.598 53 D HA -0.081 4.540 4.640 -0.031 0.000 0.231 53 D C 0.125 176.423 176.300 -0.004 0.000 1.127 53 D CA 0.673 54.665 54.000 -0.013 0.000 1.126 53 D CB -1.717 39.068 40.800 -0.025 0.000 1.124 53 D HN 0.179 8.558 8.370 0.014 0.000 0.485 54 A N 2.137 124.962 122.820 0.008 0.000 2.235 54 A HA -0.132 4.218 4.320 0.050 0.000 0.208 54 A C 0.851 178.449 177.584 0.024 0.000 1.172 54 A CA 1.302 53.359 52.037 0.033 0.000 0.786 54 A CB -0.241 18.788 19.000 0.050 0.000 0.804 54 A HN 0.181 8.291 8.150 0.011 0.046 0.479 55 T N 2.026 116.536 114.554 -0.073 0.000 2.635 55 T HA -0.514 3.696 4.350 -0.232 0.000 0.267 55 T C 1.617 176.314 174.700 -0.005 0.000 1.040 55 T CA 5.874 67.873 62.100 -0.168 0.000 1.156 55 T CB -0.580 68.074 68.868 -0.356 0.000 0.863 55 T HN -0.340 7.773 8.240 -0.086 0.076 0.430 56 E N 0.708 120.908 120.200 0.001 0.000 2.035 56 E HA -0.488 3.886 4.350 0.040 0.000 0.204 56 E C 2.045 178.708 176.600 0.104 0.000 1.025 56 E CA 3.389 59.815 56.400 0.044 0.000 0.835 56 E CB -0.442 29.274 29.700 0.027 0.000 0.764 56 E HN -0.423 7.920 8.360 -0.028 0.000 0.457 57 N N -1.213 117.557 118.700 0.117 0.000 2.120 57 N HA -0.265 4.541 4.740 0.110 0.000 0.188 57 N C 2.075 177.725 175.510 0.233 0.000 1.024 57 N CA 2.622 55.758 53.050 0.144 0.000 0.852 57 N CB -0.087 38.475 38.487 0.126 0.000 1.003 57 N HN -0.289 8.145 8.380 0.089 0.000 0.424 58 F N 1.676 121.687 119.950 0.102 0.000 2.091 58 F HA -0.400 4.310 4.527 0.305 0.000 0.299 58 F C 2.154 178.108 175.800 0.257 0.000 1.103 58 F CA 4.004 62.102 58.000 0.163 0.000 1.228 58 F CB 0.275 39.262 39.000 -0.021 0.000 0.984 58 F HN 0.491 8.985 8.300 0.324 0.000 0.477 59 E N -1.938 118.513 120.200 0.417 0.000 2.230 59 E HA -0.256 4.273 4.350 0.299 0.000 0.192 59 E C 2.279 178.968 176.600 0.148 0.000 0.987 59 E CA 2.104 58.684 56.400 0.300 0.000 0.841 59 E CB -0.605 29.278 29.700 0.305 0.000 0.783 59 E HN 0.113 8.703 8.360 0.383 0.000 0.481 60 D N 0.679 121.152 120.400 0.122 0.000 2.106 60 D HA -0.265 4.411 4.640 0.060 0.000 0.191 60 D C 1.741 178.060 176.300 0.032 0.000 0.997 60 D CA 3.143 57.185 54.000 0.069 0.000 0.834 60 D CB 0.266 41.105 40.800 0.065 0.000 0.956 60 D HN -0.043 8.416 8.370 0.148 0.000 0.448 61 V N -1.727 118.198 119.914 0.018 0.000 2.667 61 V HA -0.206 3.866 4.120 -0.080 0.000 0.252 61 V C 1.499 177.520 176.094 -0.123 0.000 1.065 61 V CA 1.633 63.883 62.300 -0.083 0.000 1.083 61 V CB 0.751 32.480 31.823 -0.157 0.000 0.692 61 V HN -0.443 7.788 8.190 0.069 0.000 0.468 62 G N -2.744 106.023 108.800 -0.055 0.000 2.812 62 G HA2 -0.408 3.830 3.960 0.055 0.000 0.219 62 G HA3 -0.408 3.532 3.960 -0.033 0.000 0.219 62 G C -1.451 173.373 174.900 -0.127 0.000 1.275 62 G CA 0.055 45.133 45.100 -0.036 0.000 0.769 62 G HN 0.113 8.215 8.290 0.016 0.198 0.527 63 H N -0.981 117.876 119.070 -0.355 0.000 4.358 63 H HA -0.338 4.053 4.556 -0.274 0.000 0.268 63 H C -1.289 173.941 175.328 -0.164 0.000 0.606 63 H CA 0.368 56.187 56.048 -0.383 0.000 0.739 63 H CB 0.162 29.384 29.762 -0.901 0.000 1.122 63 H HN -0.366 7.653 8.280 -0.291 0.086 0.308 64 S N 4.166 119.877 115.700 0.018 0.000 2.593 64 S HA 0.038 4.516 4.470 0.013 0.000 0.269 64 S C 1.399 176.041 174.600 0.071 0.000 1.334 64 S CA -0.372 57.847 58.200 0.031 0.000 1.015 64 S CB 0.637 63.847 63.200 0.016 0.000 0.912 64 S HN 0.093 8.391 8.310 -0.020 0.000 0.541 65 T N 4.527 119.112 114.554 0.052 0.000 2.620 65 T HA -0.452 3.931 4.350 0.056 0.000 0.267 65 T C 1.330 176.065 174.700 0.058 0.000 1.044 65 T CA 4.770 66.900 62.100 0.051 0.000 1.161 65 T CB -0.441 68.445 68.868 0.030 0.000 0.862 65 T HN 0.530 8.791 8.240 0.035 0.000 0.438 66 D N 0.156 120.590 120.400 0.056 0.000 2.126 66 D HA -0.360 4.306 4.640 0.043 0.000 0.190 66 D C 2.054 178.408 176.300 0.089 0.000 1.001 66 D CA 4.236 58.273 54.000 0.062 0.000 0.841 66 D CB -0.851 39.987 40.800 0.064 0.000 0.949 66 D HN 0.243 8.641 8.370 0.046 0.000 0.446 67 A N -0.810 122.094 122.820 0.140 0.000 1.908 67 A HA -0.296 4.151 4.320 0.211 0.000 0.218 67 A C 2.445 180.120 177.584 0.153 0.000 1.181 67 A CA 2.839 54.998 52.037 0.203 0.000 0.627 67 A CB -0.622 18.576 19.000 0.329 0.000 0.818 67 A HN -0.363 7.776 8.150 0.131 0.090 0.445 68 R N -1.516 119.074 120.500 0.151 0.000 2.094 68 R HA -0.367 4.041 4.340 0.114 0.000 0.239 68 R C 2.814 179.126 176.300 0.020 0.000 1.137 68 R CA 3.473 59.632 56.100 0.098 0.000 0.943 68 R CB -0.262 30.091 30.300 0.089 0.000 0.850 68 R HN -0.331 7.942 8.270 0.148 0.086 0.433 69 E N -1.045 119.165 120.200 0.017 0.000 2.077 69 E HA -0.321 4.020 4.350 -0.015 0.000 0.193 69 E C 2.658 179.228 176.600 -0.050 0.000 0.989 69 E CA 2.720 59.111 56.400 -0.014 0.000 0.800 69 E CB -0.186 29.508 29.700 -0.012 0.000 0.746 69 E HN -0.305 8.076 8.360 0.035 0.000 0.452 70 L N -0.326 120.872 121.223 -0.042 0.000 2.131 70 L HA -0.252 3.980 4.340 -0.180 0.000 0.210 70 L C 1.616 178.393 176.870 -0.155 0.000 1.092 70 L CA 2.460 57.234 54.840 -0.110 0.000 0.759 70 L CB -0.062 41.992 42.059 -0.008 0.000 0.903 70 L HN 0.286 8.412 8.230 0.005 0.106 0.435 71 S N -0.962 114.669 115.700 -0.115 0.000 2.365 71 S HA -0.422 3.880 4.470 -0.279 0.000 0.225 71 S C 2.381 176.978 174.600 -0.005 0.000 1.039 71 S CA 3.732 61.774 58.200 -0.263 0.000 1.033 71 S CB -0.713 62.143 63.200 -0.574 0.000 0.887 71 S HN 0.324 8.388 8.310 -0.069 0.204 0.447 72 K N 1.600 122.010 120.400 0.016 0.000 2.063 72 K HA -0.276 4.154 4.320 0.183 0.000 0.208 72 K C 2.788 179.354 176.600 -0.058 0.000 1.048 72 K CA 3.191 59.508 56.287 0.050 0.000 0.928 72 K CB -0.203 32.295 32.500 -0.005 0.000 0.713 72 K HN -0.339 7.767 8.250 -0.040 0.120 0.442 73 T N -0.360 114.068 114.554 -0.211 0.000 2.822 73 T HA -0.203 3.994 4.350 -0.256 0.000 0.270 73 T C 1.008 175.437 174.700 -0.451 0.000 1.064 73 T CA 3.475 65.347 62.100 -0.379 0.000 1.131 73 T CB -0.141 68.397 68.868 -0.550 0.000 0.858 73 T HN -0.513 7.596 8.240 -0.218 0.000 0.483 74 Y N -2.927 117.343 120.300 -0.050 0.000 2.458 74 Y HA 0.120 4.631 4.550 -0.064 0.000 0.256 74 Y C -1.220 174.702 175.900 0.037 0.000 1.159 74 Y CA -0.998 57.083 58.100 -0.031 0.000 1.261 74 Y CB 0.308 38.703 38.460 -0.109 0.000 1.119 74 Y HN -0.240 7.778 8.280 -0.118 0.191 0.524 75 I N 0.509 121.156 120.570 0.128 0.000 2.587 75 I HA -0.334 3.722 4.170 -0.385 -0.117 0.284 75 I C 0.278 176.259 176.117 -0.226 0.000 1.134 75 I CA 1.361 62.574 61.300 -0.145 0.000 1.410 75 I CB 0.352 38.263 38.000 -0.148 0.000 1.392 75 I HN -0.573 7.493 8.210 0.086 0.196 0.545 76 I N 3.279 123.635 120.570 -0.356 0.000 2.810 76 I HA 0.205 4.237 4.170 -0.229 0.000 0.262 76 I C -0.754 175.157 176.117 -0.343 0.000 1.131 76 I CA 0.232 61.338 61.300 -0.323 0.000 1.453 76 I CB 1.493 39.231 38.000 -0.436 0.000 1.161 76 I HN 0.731 8.641 8.210 -0.499 0.000 0.444 77 G N -3.034 105.516 108.800 -0.417 0.000 2.510 77 G HA2 0.264 3.956 3.960 -0.472 0.000 0.277 77 G HA3 0.264 4.072 3.960 -0.501 -0.148 0.277 77 G C -2.903 171.740 174.900 -0.430 0.000 1.223 77 G CA 0.332 45.158 45.100 -0.457 0.000 0.887 77 G HN -0.588 7.410 8.290 -0.487 0.000 0.485 78 E N -1.685 118.270 120.200 -0.408 0.000 2.410 78 E HA 0.526 4.857 4.350 -0.183 -0.092 0.269 78 E C -0.909 175.714 176.600 0.038 0.000 0.937 78 E CA -2.146 54.125 56.400 -0.214 0.000 0.793 78 E CB 4.514 34.066 29.700 -0.247 0.000 1.314 78 E HN -0.165 7.778 8.360 -0.495 0.120 0.447 79 L N 0.122 121.432 121.223 0.145 0.000 2.455 79 L HA -0.087 4.545 4.340 0.233 -0.153 0.272 79 L C 0.083 177.160 176.870 0.345 0.000 1.174 79 L CA 0.108 55.086 54.840 0.229 0.000 0.869 79 L CB 0.302 42.473 42.059 0.186 0.000 1.130 79 L HN 0.246 8.550 8.230 0.123 0.000 0.474 80 H N 6.429 125.635 119.070 0.226 0.000 3.140 80 H HA -0.151 4.535 4.556 0.216 0.000 0.316 80 H C -0.270 175.078 175.328 0.034 0.000 0.986 80 H CA 1.231 57.370 56.048 0.151 0.000 1.397 80 H CB 1.834 31.662 29.762 0.110 0.000 1.377 80 H HN 0.388 8.817 8.280 0.410 0.096 0.585 81 P HA -0.226 4.079 4.420 -0.193 0.000 0.218 81 P C 1.268 178.473 177.300 -0.158 0.000 1.148 81 P CA 2.495 65.395 63.100 -0.333 0.000 0.822 81 P CB 0.318 31.688 31.700 -0.549 0.000 0.784 82 D N -0.650 119.675 120.400 -0.126 0.000 2.205 82 D HA -0.420 4.217 4.640 -0.005 0.000 0.190 82 D C 1.506 177.842 176.300 0.061 0.000 1.002 82 D CA 3.229 57.252 54.000 0.039 0.000 0.848 82 D CB -0.311 40.635 40.800 0.243 0.000 0.975 82 D HN -0.481 7.678 8.370 -0.316 0.021 0.449 83 D N -1.799 118.667 120.400 0.110 0.000 2.144 83 D HA -0.270 4.413 4.640 0.071 0.000 0.200 83 D C 2.389 178.738 176.300 0.081 0.000 0.978 83 D CA 2.719 56.773 54.000 0.090 0.000 0.833 83 D CB 0.315 41.178 40.800 0.104 0.000 0.961 83 D HN 0.063 8.539 8.370 0.177 0.000 0.470 84 R N 0.182 120.736 120.500 0.090 0.000 2.113 84 R HA -0.379 4.067 4.340 0.176 0.000 0.244 84 R C 2.272 178.618 176.300 0.077 0.000 1.142 84 R CA 2.955 59.123 56.100 0.114 0.000 0.953 84 R CB -0.294 30.063 30.300 0.095 0.000 0.860 84 R HN -0.014 8.312 8.270 0.093 0.000 0.438 85 S N -2.221 113.495 115.700 0.027 0.000 2.442 85 S HA -0.137 4.340 4.470 0.012 0.000 0.236 85 S C 0.132 174.750 174.600 0.029 0.000 1.007 85 S CA 2.428 60.636 58.200 0.014 0.000 0.965 85 S CB 0.297 63.490 63.200 -0.012 0.000 0.773 85 S HN -0.292 8.021 8.310 0.006 0.000 0.504 86 K N 0.365 120.788 120.400 0.040 0.000 3.207 86 K HA 0.198 4.539 4.320 0.035 0.000 0.166 86 K C -1.152 175.475 176.600 0.045 0.000 1.079 86 K CA -0.861 55.448 56.287 0.037 0.000 0.818 86 K CB 0.733 33.250 32.500 0.028 0.000 0.967 86 K HN -0.322 7.765 8.250 0.047 0.191 0.594 87 I N 3.977 124.582 120.570 0.057 0.000 2.532 87 I HA -0.183 4.009 4.170 0.036 0.000 0.302 87 I C -0.557 175.578 176.117 0.031 0.000 1.176 87 I CA 0.008 61.333 61.300 0.043 0.000 1.975 87 I CB -2.230 35.795 38.000 0.042 0.000 1.536 87 I HN 0.121 8.374 8.210 0.071 0.000 0.919 88 A N 5.712 128.548 122.820 0.027 0.000 2.531 88 A HA -0.140 4.192 4.320 0.020 0.000 0.236 88 A C -0.959 176.633 177.584 0.014 0.000 1.062 88 A CA 0.281 52.331 52.037 0.020 0.000 0.760 88 A CB 0.471 19.483 19.000 0.019 0.000 0.995 88 A HN -0.051 8.060 8.150 0.030 0.057 0.501 89 K N 2.618 123.025 120.400 0.012 0.000 2.276 89 K HA 0.114 4.436 4.320 0.004 0.000 0.283 89 K C -1.321 175.281 176.600 0.003 0.000 1.044 89 K CA -2.702 53.589 56.287 0.007 0.000 0.944 89 K CB -0.155 32.351 32.500 0.010 0.000 1.012 89 K HN -0.084 8.174 8.250 0.013 0.000 0.472 90 P HA 0.015 4.434 4.420 -0.001 0.000 0.264 90 P C -0.907 176.394 177.300 0.001 0.000 1.183 90 P CA -0.241 62.857 63.100 -0.004 0.000 0.763 90 P CB 0.961 32.653 31.700 -0.013 0.000 0.807 91 S N 4.399 120.101 115.700 0.003 0.000 3.944 91 S HA -0.197 4.277 4.470 0.005 0.000 0.215 91 S C -0.502 174.101 174.600 0.004 0.000 1.220 91 S CA 0.450 58.653 58.200 0.005 0.000 0.950 91 S CB -1.348 61.855 63.200 0.005 0.000 1.615 91 S HN 0.120 8.432 8.310 0.004 0.000 0.466 92 E N 2.308 122.510 120.200 0.003 0.000 8.052 92 E HA -0.436 3.917 4.350 0.004 0.000 0.466 92 E C -1.814 174.790 176.600 0.007 0.000 0.765 92 E CA 1.636 58.039 56.400 0.005 0.000 1.332 92 E CB 0.344 30.049 29.700 0.007 0.000 0.986 92 E HN 0.066 8.326 8.360 0.002 0.101 0.275 93 T N -1.503 113.056 114.554 0.009 0.000 3.012 93 T HA -0.174 4.184 4.350 0.014 0.000 0.422 93 T C -1.688 173.023 174.700 0.018 0.000 1.287 93 T CA -0.013 62.095 62.100 0.013 0.000 0.993 93 T CB 0.443 69.318 68.868 0.011 0.000 1.542 93 T HN 0.555 9.309 8.240 0.009 -0.508 0.429 94 L N 0.000 121.236 121.223 0.021 0.000 2.949 94 L HA 0.000 4.354 4.340 0.023 0.000 0.249 94 L CA 0.000 54.855 54.840 0.025 0.000 0.813 94 L CB 0.000 42.072 42.059 0.022 0.000 0.961 94 L HN 0.000 8.242 8.230 0.020 0.000 0.502