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 1k5o_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARVTVKYDRR ELQRRLDVEK WIDGRLEELY RGREADMPDE VNIDELLELE DATA SEQUENCE SEEERSRKIQ GLLKSCTNPT ENFVQELLVK LRGLHK 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 4.094 4.320 -0.376 0.000 0.244 1 A C 0.000 176.775 177.584 -1.349 0.000 1.274 1 A CA 0.000 nan 52.037 nan 0.000 0.836 1 A CB 0.000 18.837 19.000 -0.272 0.000 0.831 2 R N -1.051 118.200 120.500 -2.082 0.000 0.855 2 R HA -0.102 3.882 4.340 -0.593 0.000 0.046 2 R C -0.262 175.482 176.300 -0.926 0.000 0.423 2 R CA 1.782 57.216 56.100 -1.110 0.000 2.157 2 R CB 0.337 30.304 30.300 -0.555 0.000 0.469 2 R HN 0.307 7.029 8.270 -2.580 0.000 0.801 3 V N -0.554 119.104 119.914 -0.426 0.000 2.558 3 V HA 0.165 4.283 4.120 -0.003 0.000 0.261 3 V C -2.054 174.026 176.094 -0.023 0.000 0.958 3 V CA -1.202 61.045 62.300 -0.088 0.000 0.852 3 V CB -0.420 31.423 31.823 0.033 0.000 1.067 3 V HN 0.030 8.080 8.190 -0.233 0.000 0.468 4 T N 3.628 118.195 114.554 0.022 0.000 3.566 4 T HA 0.205 4.606 4.350 -0.255 -0.204 0.330 4 T C -2.021 172.580 174.700 -0.165 0.000 0.877 4 T CA -1.266 60.742 62.100 -0.154 0.000 1.030 4 T CB 1.623 70.478 68.868 -0.021 0.000 1.033 4 T HN -0.603 7.719 8.240 0.137 0.000 0.463 5 V N 4.636 124.463 119.914 -0.145 0.000 2.715 5 V HA 0.214 4.343 4.120 0.015 0.000 0.310 5 V C -0.182 175.930 176.094 0.028 0.000 1.054 5 V CA -2.430 59.852 62.300 -0.029 0.000 0.928 5 V CB 3.100 34.896 31.823 -0.045 0.000 1.007 5 V HN 0.005 8.237 8.190 -0.182 -0.151 0.437 6 K N 2.474 122.961 120.400 0.146 0.000 10.062 6 K HA -0.486 3.929 4.320 0.158 0.000 0.515 6 K C -0.501 176.267 176.600 0.279 0.000 0.373 6 K CA 2.728 59.110 56.287 0.158 0.000 1.953 6 K CB -1.631 30.912 32.500 0.072 0.000 0.729 6 K HN 0.492 8.855 8.250 0.189 0.000 1.124 7 Y N -2.699 117.670 120.300 0.114 0.000 2.500 7 Y HA -0.484 4.270 4.550 0.110 -0.138 0.365 7 Y C -0.284 175.654 175.900 0.064 0.000 1.690 7 Y CA 1.651 59.814 58.100 0.106 0.000 1.429 7 Y CB -0.658 37.880 38.460 0.131 0.000 2.068 7 Y HN 0.282 8.918 8.280 0.046 -0.328 0.255 8 D N 0.551 121.177 120.400 0.376 0.000 2.045 8 D HA -0.033 4.697 4.640 0.150 0.000 0.280 8 D C 0.396 176.757 176.300 0.102 0.000 1.117 8 D CA 0.770 54.874 54.000 0.174 0.000 1.001 8 D CB 1.493 42.378 40.800 0.141 0.000 1.159 8 D HN 0.238 8.918 8.370 0.556 0.023 0.477 9 R N -2.308 118.223 120.500 0.051 0.000 3.404 9 R HA 0.051 4.407 4.340 0.026 0.000 0.243 9 R C -1.777 174.519 176.300 -0.007 0.000 1.474 9 R CA -1.016 55.098 56.100 0.023 0.000 1.018 9 R CB 2.421 32.737 30.300 0.027 0.000 1.568 9 R HN -0.111 8.188 8.270 0.049 0.000 0.498 10 R N -2.582 117.912 120.500 -0.009 0.000 1.466 10 R HA -0.400 3.929 4.340 -0.017 0.000 0.485 10 R C -1.670 174.603 176.300 -0.045 0.000 1.341 10 R CA 1.297 57.384 56.100 -0.022 0.000 1.448 10 R CB 0.208 30.499 30.300 -0.015 0.000 3.640 10 R HN 0.225 8.494 8.270 -0.001 0.000 0.528 11 E N -3.082 117.090 120.200 -0.047 0.000 2.183 11 E HA -0.288 4.027 4.350 -0.059 0.000 0.196 11 E C 0.150 176.700 176.600 -0.083 0.000 1.364 11 E CA 0.905 57.265 56.400 -0.068 0.000 0.700 11 E CB -1.138 28.513 29.700 -0.083 0.000 1.106 11 E HN 0.218 8.557 8.360 -0.036 0.000 0.347 12 L N 0.296 121.482 121.223 -0.062 0.000 2.341 12 L HA -0.124 4.170 4.340 -0.076 0.000 0.214 12 L C 1.721 178.549 176.870 -0.070 0.000 1.115 12 L CA 2.816 57.619 54.840 -0.061 0.000 0.820 12 L CB -0.295 41.745 42.059 -0.031 0.000 0.944 12 L HN 0.338 8.541 8.230 -0.046 0.000 0.452 13 Q N -1.131 118.630 119.800 -0.064 0.000 2.291 13 Q HA -0.207 4.100 4.340 -0.055 0.000 0.206 13 Q C 1.320 177.263 176.000 -0.096 0.000 0.976 13 Q CA 2.921 58.685 55.803 -0.065 0.000 0.875 13 Q CB -0.304 28.402 28.738 -0.054 0.000 0.927 13 Q HN 0.367 8.577 8.270 -0.057 0.025 0.450 14 R N -2.416 118.013 120.500 -0.118 0.000 2.048 14 R HA -0.054 4.187 4.340 -0.164 0.000 0.221 14 R C 1.986 178.148 176.300 -0.231 0.000 1.174 14 R CA 1.797 57.796 56.100 -0.169 0.000 0.971 14 R CB -0.224 29.977 30.300 -0.165 0.000 0.863 14 R HN -0.293 7.820 8.270 -0.105 0.094 0.439 15 R N -0.602 119.766 120.500 -0.219 0.000 2.249 15 R HA -0.280 3.833 4.340 -0.379 0.000 0.230 15 R C 1.668 177.861 176.300 -0.178 0.000 1.121 15 R CA 3.103 59.055 56.100 -0.246 0.000 0.997 15 R CB -0.413 29.793 30.300 -0.158 0.000 0.867 15 R HN 0.174 8.224 8.270 -0.179 0.113 0.465 16 L N -2.142 119.002 121.223 -0.131 0.000 2.191 16 L HA -0.197 4.123 4.340 -0.035 0.000 0.212 16 L C 1.813 178.612 176.870 -0.118 0.000 1.103 16 L CA 2.594 57.386 54.840 -0.080 0.000 0.769 16 L CB -0.611 41.411 42.059 -0.061 0.000 0.908 16 L HN 0.487 8.457 8.230 -0.129 0.182 0.438 17 D N -0.896 119.376 120.400 -0.214 0.000 2.289 17 D HA -0.066 4.478 4.640 -0.161 0.000 0.207 17 D C 1.797 177.739 176.300 -0.596 0.000 0.966 17 D CA 3.525 57.360 54.000 -0.275 0.000 0.868 17 D CB 0.641 41.281 40.800 -0.267 0.000 0.943 17 D HN 0.313 8.383 8.370 -0.231 0.162 0.514 18 V N -2.556 116.894 119.914 -0.773 0.000 3.421 18 V HA -0.054 1.857 4.120 -3.681 0.000 0.316 18 V C -0.804 175.161 176.094 -0.214 0.000 1.347 18 V CA 1.783 63.120 62.300 -1.605 0.000 1.183 18 V CB -0.102 31.062 31.823 -1.099 0.000 1.092 18 V HN -0.550 7.223 8.190 -0.499 0.117 0.433 19 E N 0.640 120.861 120.200 0.036 0.000 2.453 19 E HA 0.009 4.628 4.350 0.449 0.000 0.211 19 E C 0.655 177.456 176.600 0.335 0.000 0.897 19 E CA 1.403 57.983 56.400 0.300 0.000 1.063 19 E CB 0.401 30.173 29.700 0.119 0.000 1.080 19 E HN -0.401 7.721 8.360 -0.146 0.151 0.512 20 K N 0.873 121.444 120.400 0.286 0.000 2.168 20 K HA -0.020 4.405 4.320 0.175 0.000 0.201 20 K C 2.062 178.868 176.600 0.344 0.000 1.049 20 K CA 3.083 59.509 56.287 0.231 0.000 0.974 20 K CB 0.508 33.073 32.500 0.109 0.000 0.792 20 K HN -0.488 7.744 8.250 0.138 0.101 0.463 21 W N -1.062 120.184 121.300 -0.090 0.000 2.325 21 W HA -0.321 4.318 4.660 -0.035 0.000 0.299 21 W C 1.416 177.927 176.519 -0.014 0.000 1.215 21 W CA 2.279 59.555 57.345 -0.115 0.000 1.244 21 W CB -1.791 27.451 29.460 -0.363 0.000 1.140 21 W HN -0.440 8.050 8.180 0.517 0.000 0.523 22 I N -4.028 116.289 120.570 -0.423 0.000 2.556 22 I HA -0.150 3.931 4.170 -0.149 0.000 0.251 22 I C 1.155 177.264 176.117 -0.013 0.000 1.105 22 I CA 1.417 62.519 61.300 -0.330 0.000 1.436 22 I CB 0.263 37.920 38.000 -0.571 0.000 1.139 22 I HN -1.054 7.181 8.210 0.073 0.019 0.438 23 D N 0.762 121.203 120.400 0.068 0.000 2.218 23 D HA -0.411 4.267 4.640 0.063 0.000 0.194 23 D C 1.499 177.836 176.300 0.061 0.000 1.007 23 D CA 3.545 57.590 54.000 0.075 0.000 0.879 23 D CB -0.118 40.741 40.800 0.099 0.000 0.918 23 D HN -0.417 8.035 8.370 0.137 0.000 0.449 24 G N -2.905 105.937 108.800 0.070 0.000 2.447 24 G HA2 0.013 4.002 3.960 0.049 0.000 0.211 24 G HA3 0.013 4.013 3.960 0.066 0.000 0.211 24 G C 1.125 176.055 174.900 0.049 0.000 1.184 24 G CA 0.874 46.009 45.100 0.059 0.000 0.813 24 G HN -0.561 7.768 8.290 0.089 0.014 0.540 25 R N 1.142 121.679 120.500 0.062 0.000 2.075 25 R HA -0.192 4.162 4.340 0.024 0.000 0.230 25 R C 2.349 178.661 176.300 0.019 0.000 1.140 25 R CA 1.798 57.924 56.100 0.044 0.000 0.928 25 R CB -0.997 29.372 30.300 0.115 0.000 0.834 25 R HN -0.694 7.623 8.270 0.080 0.000 0.429 26 L N -0.286 120.963 121.223 0.044 0.000 2.081 26 L HA -0.320 4.099 4.340 0.131 0.000 0.212 26 L C 2.438 179.348 176.870 0.067 0.000 1.080 26 L CA 2.605 57.494 54.840 0.083 0.000 0.754 26 L CB -1.750 40.351 42.059 0.069 0.000 0.893 26 L HN 0.475 8.601 8.230 0.043 0.130 0.433 27 E N -2.028 118.199 120.200 0.045 0.000 2.164 27 E HA -0.430 3.942 4.350 0.038 0.000 0.206 27 E C 1.259 177.877 176.600 0.030 0.000 1.032 27 E CA 3.312 59.734 56.400 0.037 0.000 0.832 27 E CB -0.052 29.668 29.700 0.033 0.000 0.742 27 E HN -0.456 7.742 8.360 0.044 0.188 0.460 28 E N -3.261 116.949 120.200 0.017 0.000 2.475 28 E HA -0.024 4.331 4.350 0.008 0.000 0.205 28 E C 2.681 179.261 176.600 -0.033 0.000 0.822 28 E CA 0.646 57.045 56.400 -0.002 0.000 1.240 28 E CB 1.393 31.087 29.700 -0.011 0.000 1.222 28 E HN -0.240 8.005 8.360 0.013 0.123 0.581 29 L N -0.601 120.578 121.223 -0.073 0.000 2.447 29 L HA -0.196 4.011 4.340 -0.222 0.000 0.225 29 L C -0.671 176.018 176.870 -0.302 0.000 1.148 29 L CA 2.274 56.985 54.840 -0.214 0.000 0.808 29 L CB 0.154 42.068 42.059 -0.242 0.000 0.928 29 L HN 0.584 8.683 8.230 -0.048 0.102 0.448 30 Y N -7.161 113.100 120.300 -0.065 0.000 3.022 30 Y HA 0.105 4.617 4.550 -0.063 0.000 0.275 30 Y C 0.435 176.308 175.900 -0.044 0.000 1.071 30 Y CA -2.170 55.892 58.100 -0.063 0.000 1.276 30 Y CB 0.669 39.081 38.460 -0.081 0.000 1.325 30 Y HN -0.670 7.487 8.280 0.063 0.160 0.594 31 R N 3.136 123.706 120.500 0.117 0.000 2.249 31 R HA -0.457 4.004 4.340 0.055 -0.088 0.229 31 R C 1.620 177.952 176.300 0.053 0.000 1.104 31 R CA 4.407 60.545 56.100 0.063 0.000 0.876 31 R CB -0.225 30.097 30.300 0.036 0.000 0.871 31 R HN -0.847 7.317 8.270 0.079 0.153 0.426 32 G N -5.060 103.769 108.800 0.048 0.000 2.990 32 G HA2 -0.011 3.960 3.960 0.018 0.000 0.206 32 G HA3 -0.011 3.965 3.960 0.026 0.000 0.206 32 G C 0.116 175.036 174.900 0.033 0.000 1.169 32 G CA 0.074 45.192 45.100 0.031 0.000 0.819 32 G HN 0.439 8.758 8.290 0.048 0.000 0.517 33 R N -1.819 118.717 120.500 0.060 0.000 2.565 33 R HA 0.250 4.577 4.340 -0.021 0.000 0.347 33 R C 0.440 176.656 176.300 -0.140 0.000 1.010 33 R CA -1.052 55.053 56.100 0.008 0.000 1.126 33 R CB 0.406 30.869 30.300 0.271 0.000 1.331 33 R HN 0.185 8.292 8.270 0.094 0.219 0.552 34 E N 0.457 120.617 120.200 -0.068 0.000 2.253 34 E HA -0.378 3.915 4.350 -0.095 0.000 0.202 34 E C -0.438 176.069 176.600 -0.154 0.000 1.014 34 E CA 3.110 59.453 56.400 -0.096 0.000 0.823 34 E CB -0.000 29.677 29.700 -0.038 0.000 0.736 34 E HN -0.639 7.652 8.360 -0.014 0.061 0.478 35 A N -5.858 116.875 122.820 -0.145 0.000 2.430 35 A HA 0.077 4.317 4.320 -0.134 0.000 0.243 35 A C -0.670 176.801 177.584 -0.189 0.000 1.254 35 A CA 0.110 52.063 52.037 -0.140 0.000 0.914 35 A CB -0.142 18.808 19.000 -0.083 0.000 0.998 35 A HN -0.197 7.836 8.150 -0.116 0.048 0.515 36 D N -0.943 119.284 120.400 -0.289 0.000 2.360 36 D HA 0.112 4.638 4.640 -0.190 0.000 0.210 36 D C -0.907 175.087 176.300 -0.510 0.000 1.047 36 D CA 1.040 54.852 54.000 -0.313 0.000 0.854 36 D CB 1.367 42.023 40.800 -0.241 0.000 0.936 36 D HN 0.528 8.468 8.370 -0.326 0.234 0.514 37 M N -1.507 117.692 119.600 -0.668 0.000 2.267 37 M HA 0.512 4.736 4.480 -0.426 0.000 0.289 37 M C -3.429 172.671 176.300 -0.333 0.000 1.043 37 M CA -3.029 51.896 55.300 -0.626 0.000 0.928 37 M CB 1.556 33.344 32.600 -1.353 0.000 1.613 37 M HN -0.867 7.020 8.290 -0.583 0.054 0.450 38 P HA 0.316 4.641 4.420 -0.158 0.000 0.285 38 P C -1.522 175.664 177.300 -0.189 0.000 1.285 38 P CA -0.946 62.057 63.100 -0.161 0.000 0.854 38 P CB 2.023 33.659 31.700 -0.106 0.000 1.180 39 D N -1.527 118.720 120.400 -0.256 0.000 3.123 39 D HA 0.154 4.484 4.640 -0.517 0.000 0.305 39 D C -0.984 175.126 176.300 -0.316 0.000 1.373 39 D CA -0.519 53.141 54.000 -0.568 0.000 0.889 39 D CB -1.052 39.129 40.800 -1.033 0.000 1.070 39 D HN 0.303 8.556 8.370 -0.195 0.000 0.494 40 E N -1.281 118.868 120.200 -0.086 0.000 3.990 40 E HA 0.171 4.604 4.350 0.140 0.000 0.246 40 E C -1.780 174.860 176.600 0.066 0.000 1.179 40 E CA -0.337 56.095 56.400 0.053 0.000 1.287 40 E CB 0.498 30.221 29.700 0.038 0.000 1.241 40 E HN -0.456 7.779 8.360 -0.091 0.070 0.406 41 V N -2.531 117.434 119.914 0.085 0.000 3.221 41 V HA 0.388 4.548 4.120 0.066 0.000 0.305 41 V C 0.568 176.728 176.094 0.111 0.000 1.263 41 V CA -3.019 59.329 62.300 0.080 0.000 1.048 41 V CB 1.234 33.092 31.823 0.058 0.000 1.203 41 V HN -0.554 7.699 8.190 0.105 0.000 0.476 42 N N 0.724 119.480 118.700 0.093 0.000 2.364 42 N HA -0.329 4.475 4.740 0.106 0.000 0.183 42 N C 1.876 177.458 175.510 0.119 0.000 1.022 42 N CA 3.231 56.341 53.050 0.099 0.000 0.883 42 N CB -0.234 38.297 38.487 0.074 0.000 0.965 42 N HN 0.381 8.805 8.380 0.074 0.000 0.438 43 I N -2.438 118.217 120.570 0.142 0.000 2.231 43 I HA -0.517 3.759 4.170 0.176 0.000 0.251 43 I C 1.085 177.301 176.117 0.166 0.000 1.076 43 I CA 2.519 63.935 61.300 0.193 0.000 1.347 43 I CB -1.560 36.620 38.000 0.300 0.000 1.038 43 I HN -0.289 7.961 8.210 0.129 0.038 0.429 44 D N -0.735 119.749 120.400 0.141 0.000 2.085 44 D HA -0.256 4.366 4.640 -0.030 0.000 0.199 44 D C 1.991 178.328 176.300 0.063 0.000 0.981 44 D CA 3.570 57.585 54.000 0.026 0.000 0.834 44 D CB 0.198 40.977 40.800 -0.034 0.000 0.992 44 D HN -0.644 7.805 8.370 0.165 0.021 0.457 45 E N -0.339 119.935 120.200 0.123 0.000 2.028 45 E HA -0.257 4.183 4.350 0.150 0.000 0.191 45 E C 2.892 179.545 176.600 0.088 0.000 0.988 45 E CA 2.598 59.072 56.400 0.124 0.000 0.799 45 E CB 0.079 29.851 29.700 0.120 0.000 0.755 45 E HN -0.219 8.170 8.360 0.137 0.053 0.447 46 L N -0.526 120.747 121.223 0.084 0.000 2.129 46 L HA -0.328 4.049 4.340 0.061 0.000 0.212 46 L C 2.548 179.460 176.870 0.069 0.000 1.087 46 L CA 2.750 57.633 54.840 0.071 0.000 0.757 46 L CB -0.462 41.642 42.059 0.076 0.000 0.896 46 L HN 0.424 8.595 8.230 0.092 0.115 0.434 47 L N -3.081 118.186 121.223 0.073 0.000 2.141 47 L HA -0.205 4.173 4.340 0.063 0.000 0.209 47 L C 1.027 177.922 176.870 0.043 0.000 1.094 47 L CA 2.167 57.041 54.840 0.057 0.000 0.763 47 L CB -1.205 40.879 42.059 0.041 0.000 0.908 47 L HN -0.534 7.531 8.230 0.082 0.214 0.437 48 E N -3.874 116.358 120.200 0.053 0.000 2.445 48 E HA -0.060 4.314 4.350 0.039 0.000 0.189 48 E C -0.285 176.342 176.600 0.045 0.000 1.069 48 E CA -0.373 56.058 56.400 0.051 0.000 0.871 48 E CB 0.194 29.940 29.700 0.078 0.000 0.991 48 E HN -0.165 8.076 8.360 0.066 0.159 0.481 49 L N -0.347 120.903 121.223 0.044 0.000 2.418 49 L HA 0.006 4.368 4.340 0.037 0.000 0.265 49 L C 0.493 177.381 176.870 0.030 0.000 1.143 49 L CA 0.199 55.061 54.840 0.037 0.000 0.809 49 L CB 0.809 42.892 42.059 0.040 0.000 1.124 49 L HN -0.646 7.399 8.230 0.048 0.213 0.456 50 E N 2.063 122.279 120.200 0.025 0.000 2.481 50 E HA -0.149 4.212 4.350 0.020 0.000 0.195 50 E C 0.115 176.727 176.600 0.020 0.000 1.047 50 E CA 1.048 57.461 56.400 0.021 0.000 0.867 50 E CB 0.075 29.786 29.700 0.018 0.000 0.858 50 E HN 0.342 8.717 8.360 0.025 0.000 0.513 51 S N 0.319 116.033 115.700 0.023 0.000 2.536 51 S HA -0.138 4.343 4.470 0.019 0.000 0.248 51 S C 0.292 174.906 174.600 0.023 0.000 1.287 51 S CA 0.780 58.993 58.200 0.022 0.000 0.978 51 S CB 1.157 64.371 63.200 0.024 0.000 0.992 51 S HN -0.322 7.945 8.310 0.025 0.058 0.539 52 E N -1.515 118.700 120.200 0.024 0.000 2.717 52 E HA 0.083 4.448 4.350 0.026 0.000 0.204 52 E C 0.541 177.159 176.600 0.030 0.000 0.911 52 E CA 0.953 57.368 56.400 0.025 0.000 1.370 52 E CB 1.218 30.930 29.700 0.020 0.000 1.315 52 E HN 0.166 8.540 8.360 0.023 0.000 0.643 53 E N -1.587 118.629 120.200 0.027 0.000 2.606 53 E HA 0.033 4.404 4.350 0.036 0.000 0.224 53 E C 0.546 177.163 176.600 0.028 0.000 0.930 53 E CA 0.193 56.610 56.400 0.029 0.000 1.125 53 E CB 0.609 30.322 29.700 0.023 0.000 1.123 53 E HN 0.348 8.722 8.360 0.023 0.000 0.522 54 E N 1.183 121.399 120.200 0.026 0.000 2.204 54 E HA -0.376 3.987 4.350 0.021 0.000 0.195 54 E C 1.709 178.328 176.600 0.032 0.000 0.990 54 E CA 3.213 59.628 56.400 0.025 0.000 0.821 54 E CB -0.135 29.579 29.700 0.023 0.000 0.750 54 E HN -0.306 8.069 8.360 0.025 0.000 0.477 55 R N -2.920 117.604 120.500 0.040 0.000 2.075 55 R HA -0.279 4.092 4.340 0.052 0.000 0.232 55 R C 1.975 178.308 176.300 0.055 0.000 1.126 55 R CA 3.370 59.502 56.100 0.052 0.000 0.963 55 R CB -0.737 29.599 30.300 0.060 0.000 0.858 55 R HN -0.523 7.740 8.270 0.038 0.031 0.435 56 S N -1.073 114.657 115.700 0.050 0.000 2.461 56 S HA -0.201 4.301 4.470 0.053 0.000 0.228 56 S C 1.549 176.161 174.600 0.021 0.000 1.005 56 S CA 2.229 60.455 58.200 0.042 0.000 0.942 56 S CB -0.342 62.884 63.200 0.043 0.000 0.776 56 S HN -0.654 7.581 8.310 0.047 0.103 0.514 57 R N 2.509 123.022 120.500 0.020 0.000 2.081 57 R HA -0.295 4.048 4.340 0.004 0.000 0.235 57 R C 2.139 178.445 176.300 0.009 0.000 1.131 57 R CA 3.698 59.804 56.100 0.011 0.000 0.960 57 R CB -0.214 30.094 30.300 0.013 0.000 0.856 57 R HN 0.406 8.435 8.270 0.026 0.257 0.436 58 K N -1.076 119.335 120.400 0.018 0.000 2.116 58 K HA -0.162 4.166 4.320 0.013 0.000 0.203 58 K C 2.764 179.374 176.600 0.015 0.000 1.052 58 K CA 2.778 59.076 56.287 0.018 0.000 0.952 58 K CB -0.312 32.205 32.500 0.028 0.000 0.729 58 K HN -0.612 7.653 8.250 0.025 0.000 0.446 59 I N -1.416 119.167 120.570 0.022 0.000 2.493 59 I HA -0.309 3.871 4.170 0.017 0.000 0.254 59 I C 1.517 177.619 176.117 -0.026 0.000 1.160 59 I CA 1.345 62.652 61.300 0.012 0.000 1.445 59 I CB -1.410 36.614 38.000 0.040 0.000 1.086 59 I HN -0.612 7.617 8.210 0.031 0.000 0.433 60 Q N 1.666 121.452 119.800 -0.025 0.000 2.079 60 Q HA -0.227 4.067 4.340 -0.077 0.000 0.200 60 Q C 2.650 178.624 176.000 -0.045 0.000 0.974 60 Q CA 3.161 58.935 55.803 -0.048 0.000 0.840 60 Q CB 0.033 28.752 28.738 -0.031 0.000 0.898 60 Q HN 0.476 8.509 8.270 -0.007 0.232 0.430 61 G N -2.157 106.628 108.800 -0.025 0.000 2.650 61 G HA2 -0.122 3.822 3.960 -0.027 0.000 0.214 61 G HA3 -0.122 3.831 3.960 -0.012 0.000 0.214 61 G C 0.575 175.466 174.900 -0.015 0.000 1.136 61 G CA 0.746 45.834 45.100 -0.020 0.000 0.789 61 G HN -0.606 7.675 8.290 -0.015 0.000 0.536 62 L N -0.495 120.720 121.223 -0.013 0.000 1.976 62 L HA -0.217 4.125 4.340 0.004 0.000 0.209 62 L C 1.055 177.927 176.870 0.003 0.000 1.071 62 L CA 2.362 57.201 54.840 -0.002 0.000 0.746 62 L CB 0.384 42.444 42.059 0.001 0.000 0.890 62 L HN -0.652 7.394 8.230 -0.016 0.174 0.432 63 L N -10.943 110.274 121.223 -0.010 0.000 2.616 63 L HA 0.309 4.703 4.340 0.091 0.000 0.229 63 L C -0.229 176.611 176.870 -0.050 0.000 1.110 63 L CA -0.384 54.472 54.840 0.027 0.000 0.884 63 L CB 1.226 43.317 42.059 0.053 0.000 1.115 63 L HN -0.866 7.340 8.230 -0.040 0.000 0.481 64 K N -1.980 118.377 120.400 -0.072 0.000 1.200 64 K HA -0.450 3.901 4.320 -0.067 -0.071 0.773 64 K C 0.149 176.668 176.600 -0.134 0.000 2.023 64 K CA 1.247 57.484 56.287 -0.083 0.000 1.213 64 K CB -0.915 31.550 32.500 -0.058 0.000 2.254 64 K HN -0.554 7.614 8.250 -0.061 0.045 0.392 65 S N 0.073 115.701 115.700 -0.120 0.000 2.429 65 S HA -0.386 4.013 4.470 -0.118 0.000 0.251 65 S C 0.756 175.224 174.600 -0.220 0.000 1.104 65 S CA 2.977 61.092 58.200 -0.141 0.000 1.130 65 S CB -0.358 62.771 63.200 -0.119 0.000 1.000 65 S HN 0.531 8.786 8.310 -0.091 0.000 0.449 66 C N -2.250 116.865 119.300 -0.309 0.000 2.397 66 C HA -0.181 3.977 4.460 -0.504 0.000 0.286 66 C C 0.779 175.497 174.990 -0.454 0.000 1.308 66 C CA 2.215 60.916 59.018 -0.528 0.000 1.805 66 C CB -0.224 26.955 27.740 -0.936 0.000 1.952 66 C HN 0.012 8.073 8.230 -0.267 0.009 0.518 67 T N -2.004 112.356 114.554 -0.322 0.000 2.901 67 T HA -0.049 4.207 4.350 -0.407 -0.151 0.252 67 T C -0.009 174.558 174.700 -0.221 0.000 1.035 67 T CA 2.186 64.109 62.100 -0.295 0.000 1.142 67 T CB 0.584 69.334 68.868 -0.198 0.000 0.869 67 T HN 0.347 8.190 8.240 -0.260 0.240 0.442 68 N N 0.469 119.071 118.700 -0.163 0.000 1.454 68 N HA -0.369 4.317 4.740 -0.090 0.000 0.096 68 N C -2.523 172.934 175.510 -0.088 0.000 0.754 68 N CA 0.499 53.482 53.050 -0.112 0.000 0.834 68 N CB -2.337 36.079 38.487 -0.118 0.000 0.859 68 N HN -0.595 7.612 8.380 -0.162 0.076 0.752 69 P HA -0.023 4.385 4.420 -0.020 0.000 0.266 69 P C -1.428 175.860 177.300 -0.019 0.000 1.215 69 P CA 0.894 63.977 63.100 -0.027 0.000 0.763 69 P CB 0.102 31.794 31.700 -0.012 0.000 0.806 70 T N -0.038 114.518 114.554 0.003 0.000 3.198 70 T HA 0.238 4.634 4.350 0.076 0.000 0.352 70 T C -1.272 173.501 174.700 0.122 0.000 1.197 70 T CA -1.016 61.114 62.100 0.050 0.000 1.427 70 T CB 0.787 69.624 68.868 -0.051 0.000 0.983 70 T HN -0.174 8.069 8.240 0.004 0.000 0.560 71 E N 2.791 123.069 120.200 0.131 0.000 2.290 71 E HA -0.126 4.297 4.350 0.122 0.000 0.199 71 E C 1.070 177.766 176.600 0.161 0.000 0.912 71 E CA 1.723 58.198 56.400 0.126 0.000 0.924 71 E CB 0.621 30.369 29.700 0.081 0.000 0.901 71 E HN 0.284 8.715 8.360 0.118 0.000 0.487 72 N N -0.872 117.936 118.700 0.181 0.000 2.416 72 N HA -0.130 4.685 4.740 0.124 0.000 0.177 72 N C 1.592 177.279 175.510 0.295 0.000 1.036 72 N CA 1.642 54.800 53.050 0.181 0.000 0.901 72 N CB -0.234 38.345 38.487 0.153 0.000 0.976 72 N HN 0.185 8.667 8.380 0.170 0.000 0.444 73 F N 0.240 120.339 119.950 0.248 0.000 2.187 73 F HA -0.113 5.005 4.527 0.796 -0.114 0.295 73 F C 1.657 177.798 175.800 0.569 0.000 1.091 73 F CA 2.491 60.792 58.000 0.501 0.000 1.308 73 F CB 0.196 39.324 39.000 0.212 0.000 1.030 73 F HN -0.226 8.316 8.300 0.451 0.029 0.487 74 V N -1.242 119.047 119.914 0.624 0.000 2.515 74 V HA -0.584 3.881 4.120 0.575 0.000 0.250 74 V C 0.988 177.212 176.094 0.217 0.000 1.058 74 V CA 3.351 65.912 62.300 0.434 0.000 1.064 74 V CB 0.162 32.147 31.823 0.271 0.000 0.675 74 V HN -0.425 8.066 8.190 0.502 0.000 0.461 75 Q N -0.335 119.555 119.800 0.149 0.000 2.084 75 Q HA -0.410 3.938 4.340 0.013 0.000 0.202 75 Q C 2.200 178.129 176.000 -0.118 0.000 0.978 75 Q CA 3.537 59.351 55.803 0.019 0.000 0.844 75 Q CB -0.251 28.504 28.738 0.028 0.000 0.898 75 Q HN -0.503 7.781 8.270 0.205 0.109 0.426 76 E N 0.150 120.219 120.200 -0.218 0.000 2.038 76 E HA -0.358 3.661 4.350 -0.551 0.000 0.195 76 E C 2.347 178.500 176.600 -0.744 0.000 1.000 76 E CA 3.256 59.247 56.400 -0.682 0.000 0.803 76 E CB -0.402 28.513 29.700 -1.308 0.000 0.750 76 E HN -0.736 7.505 8.360 -0.043 0.093 0.448 77 L N -0.799 120.092 121.223 -0.553 0.000 2.103 77 L HA -0.359 3.817 4.340 -0.274 0.000 0.215 77 L C 1.652 178.367 176.870 -0.259 0.000 1.080 77 L CA 3.304 58.010 54.840 -0.224 0.000 0.764 77 L CB -1.112 41.067 42.059 0.201 0.000 0.890 77 L HN -0.550 7.499 8.230 -0.300 0.000 0.435 78 L N -2.161 118.948 121.223 -0.190 0.000 1.970 78 L HA -0.331 3.937 4.340 -0.120 0.000 0.212 78 L C 1.789 178.529 176.870 -0.217 0.000 1.071 78 L CA 3.434 58.179 54.840 -0.158 0.000 0.751 78 L CB -0.691 41.304 42.059 -0.107 0.000 0.889 78 L HN -0.784 7.239 8.230 -0.148 0.119 0.432 79 V N -4.055 115.699 119.914 -0.267 0.000 3.186 79 V HA -0.345 3.658 4.120 -0.195 0.000 0.270 79 V C 0.417 176.317 176.094 -0.323 0.000 1.149 79 V CA 2.414 64.556 62.300 -0.263 0.000 1.160 79 V CB -0.558 31.098 31.823 -0.279 0.000 0.758 79 V HN -0.387 7.568 8.190 -0.286 0.064 0.516 80 K N -1.763 118.380 120.400 -0.428 0.000 2.367 80 K HA 0.064 4.124 4.320 -0.433 0.000 0.198 80 K C 2.217 178.527 176.600 -0.484 0.000 1.132 80 K CA 0.395 56.363 56.287 -0.532 0.000 0.941 80 K CB 0.778 32.761 32.500 -0.863 0.000 1.052 80 K HN -0.607 7.165 8.250 -0.438 0.215 0.507 81 L N 0.780 121.743 121.223 -0.434 0.000 2.283 81 L HA -0.274 3.954 4.340 -0.607 -0.252 0.217 81 L C 1.092 177.770 176.870 -0.320 0.000 1.104 81 L CA 3.059 57.619 54.840 -0.467 0.000 0.772 81 L CB -0.576 41.281 42.059 -0.337 0.000 0.899 81 L HN 0.912 8.772 8.230 -0.392 0.134 0.439 82 R N -3.083 117.309 120.500 -0.180 0.000 2.200 82 R HA -0.294 4.075 4.340 0.047 0.000 0.208 82 R C 2.009 178.287 176.300 -0.036 0.000 1.033 82 R CA 1.286 57.358 56.100 -0.047 0.000 1.000 82 R CB -0.236 30.025 30.300 -0.065 0.000 0.906 82 R HN -0.403 7.679 8.270 -0.219 0.057 0.462 83 G N 0.650 109.380 108.800 -0.116 0.000 2.910 83 G HA2 -0.231 3.689 3.960 -0.067 0.000 0.206 83 G HA3 -0.231 3.648 3.960 -0.136 0.000 0.206 83 G C 0.043 174.945 174.900 0.004 0.000 1.406 83 G CA 1.651 46.701 45.100 -0.083 0.000 0.816 83 G HN 0.291 8.279 8.290 -0.208 0.177 0.669 84 L N -2.439 118.803 121.223 0.032 0.000 3.386 84 L HA 0.168 4.573 4.340 0.108 0.000 0.307 84 L C -1.038 175.971 176.870 0.232 0.000 1.235 84 L CA -0.987 53.921 54.840 0.113 0.000 1.056 84 L CB 0.953 43.061 42.059 0.082 0.000 1.453 84 L HN -0.279 7.935 8.230 -0.026 0.000 0.615 85 H N -4.845 114.238 119.070 0.022 0.000 2.936 85 H HA -0.386 4.505 4.556 0.080 -0.287 0.276 85 H C -1.787 173.653 175.328 0.186 0.000 1.216 85 H CA 1.905 58.005 56.048 0.087 0.000 1.132 85 H CB -1.690 28.107 29.762 0.059 0.000 1.303 85 H HN 0.192 8.492 8.280 0.034 0.000 0.370 86 K N 0.000 120.592 120.400 0.321 0.000 2.780 86 K HA 0.000 4.722 4.320 0.343 -0.196 0.191 86 K CA 0.000 56.479 56.287 0.320 0.000 0.838 86 K CB 0.000 32.618 32.500 0.196 0.000 1.064 86 K HN 0.000 8.381 8.250 0.255 0.022 0.543