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 1wwv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMEP VETWTPGKVA TWLRGLDDSL QDYPFEDWQL PGKNLLQLCP DATA SEQUENCE QSLEALAVRS LGHQELILGG VEQLQALSSR LQTENSGPSS G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.892 174.900 -0.014 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 2 S N 0.376 116.065 115.700 -0.017 0.000 2.677 2 S HA 0.202 4.653 4.470 -0.031 0.000 0.283 2 S C -1.030 173.554 174.600 -0.027 0.000 1.159 2 S CA -0.258 57.926 58.200 -0.026 0.000 1.001 2 S CB 1.747 64.931 63.200 -0.026 0.000 1.032 2 S HN -0.017 8.285 8.310 -0.014 0.000 0.487 3 S N 4.164 119.844 115.700 -0.034 0.000 2.601 3 S HA 0.098 4.555 4.470 -0.023 0.000 0.271 3 S C 0.643 175.220 174.600 -0.038 0.000 1.305 3 S CA -0.076 58.105 58.200 -0.032 0.000 1.022 3 S CB 1.045 64.226 63.200 -0.033 0.000 0.940 3 S HN 0.259 8.544 8.310 -0.042 0.000 0.525 4 G N 0.839 109.622 108.800 -0.029 0.000 3.288 4 G HA2 0.215 4.154 3.960 -0.035 0.000 0.337 4 G HA3 0.215 4.162 3.960 -0.022 0.000 0.337 4 G C -0.870 174.012 174.900 -0.029 0.000 1.142 4 G CA -0.660 44.422 45.100 -0.029 0.000 1.304 4 G HN 0.367 8.644 8.290 -0.023 0.000 0.475 5 S N 1.090 116.766 115.700 -0.041 0.000 3.462 5 S HA -0.469 3.969 4.470 -0.052 0.000 0.370 5 S C -0.993 173.596 174.600 -0.019 0.000 1.028 5 S CA 0.790 58.968 58.200 -0.037 0.000 1.119 5 S CB -0.327 62.856 63.200 -0.029 0.000 0.906 5 S HN 0.246 8.523 8.310 -0.054 0.000 0.471 6 S N 0.946 116.635 115.700 -0.018 0.000 2.566 6 S HA 0.097 4.567 4.470 -0.001 0.000 0.324 6 S C -0.457 174.145 174.600 0.002 0.000 1.081 6 S CA 0.306 58.503 58.200 -0.006 0.000 1.105 6 S CB 0.789 63.985 63.200 -0.006 0.000 0.981 6 S HN -0.419 7.857 8.310 -0.026 0.019 0.464 7 G N 4.711 113.519 108.800 0.013 0.000 2.690 7 G HA2 -0.249 3.727 3.960 0.027 0.000 0.686 7 G HA3 -0.249 3.725 3.960 0.023 0.000 0.686 7 G C -1.155 173.772 174.900 0.044 0.000 1.277 7 G CA -0.753 44.362 45.100 0.026 0.000 0.799 7 G HN -0.042 8.256 8.290 0.013 0.000 0.613 8 M N 2.874 122.513 119.600 0.064 0.000 2.480 8 M HA 0.232 4.790 4.480 0.129 0.000 0.320 8 M C -0.748 175.636 176.300 0.140 0.000 1.141 8 M CA -1.996 53.370 55.300 0.110 0.000 1.102 8 M CB -0.414 32.243 32.600 0.095 0.000 1.249 8 M HN 0.001 8.322 8.290 0.052 0.000 0.446 9 E N 5.954 126.268 120.200 0.191 0.000 2.404 9 E HA 0.191 4.620 4.350 0.133 0.000 0.261 9 E C -1.288 175.498 176.600 0.309 0.000 1.074 9 E CA -2.030 54.506 56.400 0.226 0.000 0.917 9 E CB -0.353 29.482 29.700 0.224 0.000 0.965 9 E HN 0.036 8.495 8.360 0.164 0.000 0.433 10 P HA 0.093 4.408 4.420 -0.175 0.000 0.271 10 P C 0.271 177.320 177.300 -0.418 0.000 1.218 10 P CA -0.593 62.441 63.100 -0.111 0.000 0.780 10 P CB 0.971 32.620 31.700 -0.085 0.000 0.901 11 V N 1.247 120.596 119.914 -0.943 0.000 2.626 11 V HA -0.406 1.863 4.120 -3.085 0.000 0.252 11 V C 1.180 176.908 176.094 -0.610 0.000 1.067 11 V CA 3.610 64.997 62.300 -1.522 0.000 1.081 11 V CB -0.068 30.896 31.823 -1.432 0.000 0.686 11 V HN 0.445 8.195 8.190 -0.734 0.000 0.468 12 E N -3.015 116.967 120.200 -0.363 0.000 2.401 12 E HA -0.270 3.973 4.350 -0.179 0.000 0.199 12 E C 0.934 177.490 176.600 -0.073 0.000 1.023 12 E CA 2.448 58.740 56.400 -0.180 0.000 0.859 12 E CB -0.479 29.139 29.700 -0.137 0.000 0.780 12 E HN -0.376 7.734 8.360 -0.376 0.025 0.523 13 T N -4.653 109.890 114.554 -0.019 0.000 2.990 13 T HA 0.014 4.394 4.350 0.051 0.000 0.249 13 T C 0.440 175.267 174.700 0.212 0.000 1.039 13 T CA -0.466 61.688 62.100 0.089 0.000 1.036 13 T CB 0.659 69.589 68.868 0.103 0.000 0.994 13 T HN -0.631 7.369 8.240 -0.083 0.190 0.489 14 W N 4.066 125.328 121.300 -0.063 0.000 2.430 14 W HA -0.220 4.412 4.660 -0.048 0.000 0.346 14 W C 0.670 177.167 176.519 -0.037 0.000 1.230 14 W CA 0.191 57.501 57.345 -0.059 0.000 1.367 14 W CB -0.778 28.625 29.460 -0.095 0.000 1.204 14 W HN -0.686 7.547 8.180 0.288 0.120 0.599 15 T N -2.685 111.967 114.554 0.163 0.000 2.899 15 T HA 0.266 4.672 4.350 0.093 0.000 0.284 15 T C -0.801 173.967 174.700 0.112 0.000 1.004 15 T CA -2.794 59.364 62.100 0.097 0.000 1.043 15 T CB 0.080 68.971 68.868 0.039 0.000 1.013 15 T HN -0.089 8.205 8.240 0.090 0.000 0.518 16 P HA 0.149 4.823 4.420 0.135 -0.173 0.239 16 P C 0.342 177.709 177.300 0.111 0.000 1.184 16 P CA 0.793 63.961 63.100 0.114 0.000 0.760 16 P CB 0.149 31.909 31.700 0.100 0.000 0.884 17 G N -2.076 106.771 108.800 0.079 0.000 2.833 17 G HA2 0.062 4.070 3.960 0.080 0.000 0.210 17 G HA3 0.062 4.048 3.960 0.042 0.000 0.210 17 G C 0.251 175.177 174.900 0.044 0.000 1.139 17 G CA 0.091 45.228 45.100 0.061 0.000 0.771 17 G HN 0.051 8.268 8.290 0.067 0.113 0.535 18 K N 0.252 120.673 120.400 0.034 0.000 2.202 18 K HA 0.027 4.329 4.320 -0.030 0.000 0.201 18 K C 2.043 178.695 176.600 0.087 0.000 1.051 18 K CA 1.674 57.956 56.287 -0.008 0.000 0.977 18 K CB 0.506 32.914 32.500 -0.153 0.000 0.792 18 K HN -0.691 7.481 8.250 0.051 0.109 0.469 19 V N 0.467 120.483 119.914 0.171 0.000 2.277 19 V HA -0.577 3.755 4.120 0.354 0.000 0.253 19 V C 1.227 177.384 176.094 0.105 0.000 1.067 19 V CA 4.342 66.777 62.300 0.225 0.000 1.047 19 V CB -0.755 31.186 31.823 0.196 0.000 0.649 19 V HN -0.552 7.738 8.190 0.166 0.000 0.447 20 A N -3.122 119.724 122.820 0.043 0.000 1.958 20 A HA -0.380 3.800 4.320 -0.233 0.000 0.221 20 A C 2.269 179.794 177.584 -0.097 0.000 1.178 20 A CA 3.142 55.148 52.037 -0.052 0.000 0.642 20 A CB -0.989 18.067 19.000 0.094 0.000 0.816 20 A HN 0.353 8.558 8.150 0.095 0.001 0.453 21 T N 0.245 114.801 114.554 0.004 0.000 2.942 21 T HA -0.225 4.117 4.350 -0.012 0.000 0.265 21 T C 1.238 175.955 174.700 0.028 0.000 1.062 21 T CA 5.067 67.173 62.100 0.009 0.000 1.139 21 T CB 0.048 68.928 68.868 0.018 0.000 0.883 21 T HN 0.314 8.433 8.240 0.041 0.146 0.468 22 W N 1.617 122.868 121.300 -0.081 0.000 2.658 22 W HA -0.112 4.546 4.660 -0.004 0.000 0.263 22 W C 0.766 177.184 176.519 -0.167 0.000 1.274 22 W CA 3.376 60.702 57.345 -0.032 0.000 1.343 22 W CB 0.206 29.757 29.460 0.151 0.000 1.106 22 W HN -0.226 7.993 8.180 0.261 0.118 0.615 23 L N -1.204 119.845 121.223 -0.291 0.000 2.168 23 L HA -0.310 3.672 4.340 -0.598 0.000 0.203 23 L C 1.543 178.000 176.870 -0.688 0.000 1.078 23 L CA 2.713 57.098 54.840 -0.758 0.000 0.780 23 L CB -0.036 41.056 42.059 -1.612 0.000 0.939 23 L HN 0.227 8.182 8.230 -0.219 0.144 0.451 24 R N -1.690 118.525 120.500 -0.475 0.000 2.148 24 R HA -0.210 4.242 4.340 0.187 0.000 0.227 24 R C 1.620 177.858 176.300 -0.103 0.000 1.103 24 R CA 2.228 58.290 56.100 -0.063 0.000 0.983 24 R CB -1.003 29.325 30.300 0.047 0.000 0.874 24 R HN -0.417 7.564 8.270 -0.482 0.000 0.451 25 G N -2.255 106.426 108.800 -0.198 0.000 2.408 25 G HA2 -0.104 3.786 3.960 -0.117 0.000 0.215 25 G HA3 -0.104 3.733 3.960 -0.205 0.000 0.215 25 G C 0.941 175.694 174.900 -0.246 0.000 1.156 25 G CA 0.598 45.583 45.100 -0.191 0.000 0.793 25 G HN -0.707 7.409 8.290 -0.247 0.025 0.535 26 L N -0.480 120.502 121.223 -0.401 0.000 2.030 26 L HA -0.349 3.727 4.340 -0.439 0.000 0.222 26 L C 0.122 176.881 176.870 -0.186 0.000 1.082 26 L CA 2.560 57.166 54.840 -0.389 0.000 0.785 26 L CB 0.170 41.944 42.059 -0.475 0.000 0.895 26 L HN -0.758 7.163 8.230 -0.515 0.000 0.439 27 D N -6.847 113.486 120.400 -0.112 0.000 2.742 27 D HA 0.131 4.745 4.640 -0.044 0.000 0.262 27 D C -0.989 175.315 176.300 0.006 0.000 1.240 27 D CA -0.652 53.326 54.000 -0.037 0.000 0.752 27 D CB 2.174 42.972 40.800 -0.003 0.000 1.290 27 D HN -0.857 7.444 8.370 -0.120 -0.003 0.420 28 D N -0.599 119.810 120.400 0.014 0.000 2.149 28 D HA -0.264 4.387 4.640 0.018 0.000 0.201 28 D C 1.504 177.822 176.300 0.031 0.000 0.972 28 D CA 2.583 56.594 54.000 0.019 0.000 0.835 28 D CB -0.228 40.577 40.800 0.008 0.000 0.966 28 D HN 0.178 8.553 8.370 0.008 0.000 0.476 29 S N -2.100 113.640 115.700 0.067 0.000 2.440 29 S HA -0.200 4.335 4.470 0.109 0.000 0.240 29 S C 0.582 175.205 174.600 0.038 0.000 1.014 29 S CA 2.574 60.852 58.200 0.130 0.000 0.980 29 S CB -0.438 62.918 63.200 0.259 0.000 0.775 29 S HN 0.282 8.631 8.310 0.066 0.000 0.499 30 L N -3.502 117.755 121.223 0.058 0.000 2.575 30 L HA 0.159 4.555 4.340 0.093 0.000 0.228 30 L C 1.416 178.356 176.870 0.116 0.000 1.075 30 L CA 0.430 55.349 54.840 0.132 0.000 0.867 30 L CB 0.400 42.604 42.059 0.241 0.000 1.097 30 L HN -0.898 7.208 8.230 0.079 0.171 0.485 31 Q N -1.015 118.848 119.800 0.104 0.000 2.368 31 Q HA -0.353 4.195 4.340 0.345 0.000 0.210 31 Q C 1.262 177.167 176.000 -0.159 0.000 0.982 31 Q CA 2.690 58.544 55.803 0.085 0.000 0.884 31 Q CB -0.590 28.177 28.738 0.048 0.000 0.933 31 Q HN -0.582 7.601 8.270 0.079 0.135 0.460 32 D N -2.459 117.794 120.400 -0.245 0.000 2.103 32 D HA -0.113 4.383 4.640 -0.241 0.000 0.199 32 D C 0.199 176.202 176.300 -0.495 0.000 0.978 32 D CA 1.426 55.226 54.000 -0.334 0.000 0.829 32 D CB 0.558 41.149 40.800 -0.348 0.000 0.981 32 D HN -0.588 7.594 8.370 -0.192 0.073 0.464 33 Y N -0.685 119.225 120.300 -0.650 0.000 2.811 33 Y HA -0.238 4.058 4.550 -0.423 0.000 0.334 33 Y C -0.952 174.301 175.900 -1.078 0.000 1.247 33 Y CA -1.171 56.444 58.100 -0.810 0.000 1.526 33 Y CB -0.555 37.309 38.460 -0.994 0.000 1.284 33 Y HN -0.640 7.298 8.280 -0.570 0.000 0.586 34 P HA 0.034 4.305 4.420 -0.249 0.000 0.259 34 P C -1.191 175.902 177.300 -0.346 0.000 1.635 34 P CA 0.107 63.051 63.100 -0.260 0.000 1.199 34 P CB -1.309 30.411 31.700 0.033 0.000 1.850 35 F N 3.548 123.298 119.950 -0.334 0.000 2.113 35 F HA -0.392 3.703 4.527 -0.720 0.000 0.297 35 F C 1.660 177.445 175.800 -0.026 0.000 1.103 35 F CA 3.200 60.985 58.000 -0.358 0.000 1.248 35 F CB -0.671 38.156 39.000 -0.288 0.000 0.999 35 F HN -0.072 7.791 8.300 -0.683 0.027 0.475 36 E N -4.045 116.260 120.200 0.175 0.000 2.273 36 E HA -0.353 4.087 4.350 0.150 0.000 0.198 36 E C 0.106 176.802 176.600 0.160 0.000 1.002 36 E CA 2.300 58.786 56.400 0.144 0.000 0.828 36 E CB -0.621 29.133 29.700 0.090 0.000 0.747 36 E HN 0.294 8.734 8.360 0.134 0.000 0.491 37 D N -3.021 117.494 120.400 0.193 0.000 2.262 37 D HA -0.055 4.681 4.640 0.160 0.000 0.212 37 D C 0.934 177.431 176.300 0.328 0.000 0.964 37 D CA 0.882 55.012 54.000 0.218 0.000 0.875 37 D CB 0.301 41.218 40.800 0.195 0.000 0.996 37 D HN -0.913 7.393 8.370 0.171 0.166 0.497 38 W N -1.553 119.814 121.300 0.113 0.000 2.313 38 W HA -0.357 4.357 4.660 0.090 0.000 0.293 38 W C 0.128 176.703 176.519 0.093 0.000 1.216 38 W CA 2.145 59.560 57.345 0.117 0.000 1.223 38 W CB -0.288 29.286 29.460 0.190 0.000 1.138 38 W HN -0.556 7.869 8.180 0.572 0.098 0.535 39 Q N -6.203 113.788 119.800 0.319 0.000 2.378 39 Q HA -0.477 4.103 4.340 0.181 -0.132 0.296 39 Q C -0.392 175.710 176.000 0.169 0.000 1.209 39 Q CA 0.382 56.302 55.803 0.195 0.000 0.910 39 Q CB -2.040 26.778 28.738 0.132 0.000 1.240 39 Q HN -0.706 7.740 8.270 0.340 0.028 0.499 40 L N -0.912 120.449 121.223 0.230 0.000 2.281 40 L HA 0.369 4.769 4.340 0.101 0.000 0.285 40 L C -1.958 174.997 176.870 0.142 0.000 1.074 40 L CA -2.584 52.355 54.840 0.166 0.000 0.817 40 L CB 2.028 44.214 42.059 0.213 0.000 1.168 40 L HN -0.391 8.022 8.230 0.339 0.020 0.434 41 P HA 0.109 4.687 4.420 0.097 -0.100 0.272 41 P C 0.351 177.689 177.300 0.063 0.000 1.230 41 P CA -0.726 62.421 63.100 0.079 0.000 0.788 41 P CB 1.040 32.772 31.700 0.052 0.000 0.949 42 G N -0.356 108.487 108.800 0.071 0.000 2.459 42 G HA2 -0.415 3.531 3.960 -0.023 0.000 0.217 42 G HA3 -0.415 3.829 3.960 0.025 -0.269 0.217 42 G C 0.854 175.717 174.900 -0.061 0.000 1.183 42 G CA 1.985 47.086 45.100 0.002 0.000 0.776 42 G HN 0.065 8.418 8.290 0.106 0.000 0.552 43 K N -1.203 119.177 120.400 -0.034 0.000 2.189 43 K HA -0.393 3.936 4.320 -0.073 -0.052 0.207 43 K C 0.986 177.557 176.600 -0.048 0.000 1.046 43 K CA 2.791 59.050 56.287 -0.047 0.000 0.928 43 K CB -0.791 31.696 32.500 -0.022 0.000 0.720 43 K HN 0.243 8.493 8.250 -0.000 0.000 0.458 44 N N -2.493 116.190 118.700 -0.028 0.000 2.409 44 N HA -0.054 4.667 4.740 -0.031 0.000 0.174 44 N C 0.234 175.728 175.510 -0.027 0.000 1.037 44 N CA 1.171 54.207 53.050 -0.024 0.000 0.898 44 N CB 0.184 38.666 38.487 -0.009 0.000 1.010 44 N HN -0.534 7.698 8.380 -0.011 0.142 0.445 45 L N -0.517 120.685 121.223 -0.034 0.000 2.141 45 L HA -0.232 4.122 4.340 0.022 0.000 0.209 45 L C 1.478 178.287 176.870 -0.102 0.000 1.094 45 L CA 2.612 57.425 54.840 -0.045 0.000 0.763 45 L CB 0.022 42.028 42.059 -0.089 0.000 0.908 45 L HN -0.151 7.914 8.230 -0.035 0.144 0.437 46 L N -3.922 117.216 121.223 -0.143 0.000 2.446 46 L HA -0.113 4.126 4.340 -0.168 0.000 0.219 46 L C 0.413 177.229 176.870 -0.090 0.000 1.116 46 L CA 1.420 56.169 54.840 -0.152 0.000 0.844 46 L CB 0.027 41.969 42.059 -0.195 0.000 0.970 46 L HN -0.498 7.631 8.230 -0.140 0.016 0.457 47 Q N -4.300 115.460 119.800 -0.066 0.000 2.189 47 Q HA 0.073 4.386 4.340 -0.046 0.000 0.221 47 Q C -0.440 175.540 176.000 -0.033 0.000 0.848 47 Q CA -1.629 54.146 55.803 -0.046 0.000 1.007 47 Q CB -0.594 28.118 28.738 -0.043 0.000 1.116 47 Q HN -0.161 7.901 8.270 -0.067 0.168 0.481 48 L N -0.149 121.059 121.223 -0.024 0.000 2.468 48 L HA -0.192 4.135 4.340 -0.022 0.000 0.253 48 L C -0.215 176.650 176.870 -0.008 0.000 1.237 48 L CA 1.103 55.937 54.840 -0.011 0.000 0.823 48 L CB 0.901 42.972 42.059 0.020 0.000 1.124 48 L HN -0.461 7.670 8.230 -0.030 0.081 0.504 49 C N -5.651 113.645 119.300 -0.007 0.000 3.312 49 C HA 0.416 4.878 4.460 0.004 0.000 0.332 49 C C -1.828 173.162 174.990 0.000 0.000 1.340 49 C CA -3.190 55.826 59.018 -0.003 0.000 1.265 49 C CB 1.852 29.585 27.740 -0.012 0.000 1.563 49 C HN -0.028 8.194 8.230 -0.013 0.000 0.471 50 P HA -0.116 4.317 4.420 0.023 0.000 0.230 50 P C 0.178 177.480 177.300 0.003 0.000 1.158 50 P CA 1.897 65.005 63.100 0.014 0.000 0.769 50 P CB 0.351 32.062 31.700 0.019 0.000 0.807 51 Q N -3.738 116.058 119.800 -0.007 0.000 2.302 51 Q HA 0.097 4.696 4.340 -0.007 -0.262 0.202 51 Q C 1.399 177.382 176.000 -0.028 0.000 0.936 51 Q CA 1.721 57.516 55.803 -0.013 0.000 0.886 51 Q CB 0.145 28.876 28.738 -0.012 0.000 0.986 51 Q HN 0.357 8.561 8.270 -0.007 0.061 0.487 52 S N -0.012 115.664 115.700 -0.040 0.000 2.355 52 S HA -0.103 4.326 4.470 -0.068 0.000 0.216 52 S C 1.713 176.251 174.600 -0.104 0.000 1.037 52 S CA 2.493 60.651 58.200 -0.071 0.000 0.955 52 S CB 0.602 63.757 63.200 -0.076 0.000 0.877 52 S HN -0.690 7.493 8.310 -0.032 0.108 0.488 53 L N 1.487 122.653 121.223 -0.095 0.000 2.085 53 L HA -0.497 3.701 4.340 -0.237 0.000 0.218 53 L C 2.336 179.144 176.870 -0.104 0.000 1.080 53 L CA 3.457 58.224 54.840 -0.122 0.000 0.776 53 L CB -0.400 41.645 42.059 -0.024 0.000 0.891 53 L HN -0.115 8.078 8.230 -0.062 0.000 0.437 54 E N -1.439 118.734 120.200 -0.044 0.000 2.086 54 E HA -0.567 3.832 4.350 0.023 -0.035 0.200 54 E C 2.134 178.714 176.600 -0.032 0.000 1.012 54 E CA 2.991 59.385 56.400 -0.011 0.000 0.812 54 E CB -0.706 28.993 29.700 -0.001 0.000 0.743 54 E HN -0.107 8.220 8.360 -0.033 0.013 0.453 55 A N -0.843 121.933 122.820 -0.073 0.000 1.986 55 A HA -0.190 4.100 4.320 -0.050 0.000 0.220 55 A C 1.148 178.663 177.584 -0.115 0.000 1.171 55 A CA 2.597 54.582 52.037 -0.087 0.000 0.640 55 A CB -0.375 18.559 19.000 -0.110 0.000 0.811 55 A HN 0.129 8.136 8.150 -0.080 0.095 0.451 56 L N -3.872 117.228 121.223 -0.205 0.000 2.682 56 L HA 0.028 4.224 4.340 -0.240 0.000 0.240 56 L C -0.618 176.288 176.870 0.060 0.000 1.178 56 L CA -0.830 53.855 54.840 -0.259 0.000 0.970 56 L CB -0.776 40.770 42.059 -0.856 0.000 1.179 56 L HN -0.435 7.511 8.230 -0.231 0.145 0.435 57 A N -3.403 119.469 122.820 0.088 0.000 2.925 57 A HA -0.306 4.111 4.320 0.139 -0.013 0.265 57 A C -1.004 176.770 177.584 0.317 0.000 1.419 57 A CA 0.815 52.974 52.037 0.204 0.000 0.807 57 A CB -1.513 17.645 19.000 0.263 0.000 1.043 57 A HN 0.167 8.125 8.150 0.020 0.204 0.600 58 V N -1.144 118.872 119.914 0.169 0.000 2.233 58 V HA 0.133 4.453 4.120 0.335 0.000 0.261 58 V C -0.654 175.523 176.094 0.139 0.000 1.076 58 V CA -1.660 60.737 62.300 0.161 0.000 1.001 58 V CB -1.169 30.644 31.823 -0.017 0.000 1.206 58 V HN -0.689 7.421 8.190 0.077 0.126 0.468 59 R N 0.794 121.391 120.500 0.161 0.000 2.090 59 R HA -0.013 4.374 4.340 0.079 0.000 0.219 59 R C 0.647 177.013 176.300 0.111 0.000 1.100 59 R CA 0.690 56.855 56.100 0.108 0.000 0.991 59 R CB 0.430 30.782 30.300 0.088 0.000 0.893 59 R HN -0.404 7.988 8.270 0.204 0.000 0.443 60 S N -1.029 114.760 115.700 0.147 0.000 2.554 60 S HA -0.153 4.353 4.470 0.061 0.000 0.290 60 S C 1.465 176.122 174.600 0.094 0.000 1.309 60 S CA 0.182 58.443 58.200 0.101 0.000 1.047 60 S CB 0.873 64.124 63.200 0.086 0.000 0.828 60 S HN -0.288 8.138 8.310 0.195 0.000 0.509 61 L N 6.143 127.393 121.223 0.046 0.000 2.084 61 L HA 0.076 4.454 4.340 0.063 0.000 0.202 61 L C 1.342 178.241 176.870 0.048 0.000 1.074 61 L CA 2.248 57.117 54.840 0.047 0.000 0.757 61 L CB -0.387 41.688 42.059 0.027 0.000 0.918 61 L HN 0.323 8.567 8.230 0.023 0.000 0.444 62 G N -1.960 106.839 108.800 -0.002 0.000 2.556 62 G HA2 -0.502 3.461 3.960 0.006 0.000 0.220 62 G HA3 -0.502 3.407 3.960 -0.084 0.000 0.220 62 G C 1.289 176.226 174.900 0.061 0.000 1.156 62 G CA 2.638 47.728 45.100 -0.017 0.000 0.766 62 G HN 0.511 8.786 8.290 -0.024 0.000 0.583 63 H N 1.450 120.579 119.070 0.098 0.000 2.353 63 H HA -0.338 4.293 4.556 0.125 0.000 0.300 63 H C 2.466 177.851 175.328 0.095 0.000 1.090 63 H CA 2.443 58.567 56.048 0.128 0.000 1.327 63 H CB -0.171 29.722 29.762 0.218 0.000 1.383 63 H HN 0.009 8.284 8.280 -0.006 0.002 0.508 64 Q N -0.974 118.949 119.800 0.206 0.000 2.050 64 Q HA -0.368 4.053 4.340 0.136 0.000 0.202 64 Q C 2.475 178.540 176.000 0.108 0.000 0.980 64 Q CA 3.160 59.043 55.803 0.134 0.000 0.840 64 Q CB -0.185 28.612 28.738 0.099 0.000 0.898 64 Q HN -0.321 7.976 8.270 0.197 0.092 0.424 65 E N -0.500 119.755 120.200 0.091 0.000 2.118 65 E HA -0.289 4.098 4.350 0.062 0.000 0.195 65 E C 2.837 179.481 176.600 0.073 0.000 0.992 65 E CA 2.809 59.251 56.400 0.069 0.000 0.804 65 E CB -0.352 29.379 29.700 0.051 0.000 0.741 65 E HN -0.011 8.403 8.360 0.091 0.000 0.458 66 L N -0.920 120.356 121.223 0.089 0.000 1.989 66 L HA -0.418 3.952 4.340 0.050 0.000 0.211 66 L C 2.480 179.382 176.870 0.055 0.000 1.071 66 L CA 3.393 58.276 54.840 0.072 0.000 0.749 66 L CB -0.176 41.946 42.059 0.106 0.000 0.890 66 L HN -0.560 7.728 8.230 0.112 0.009 0.431 67 I N -1.898 118.723 120.570 0.084 0.000 2.130 67 I HA -0.574 3.629 4.170 0.055 0.000 0.234 67 I C 1.980 178.182 176.117 0.142 0.000 1.067 67 I CA 3.896 65.259 61.300 0.106 0.000 1.339 67 I CB -0.142 37.945 38.000 0.144 0.000 1.073 67 I HN -0.790 7.486 8.210 0.109 0.000 0.405 68 L N -1.243 120.053 121.223 0.121 0.000 2.085 68 L HA -0.552 3.849 4.340 0.102 0.000 0.218 68 L C 2.649 179.573 176.870 0.091 0.000 1.080 68 L CA 3.060 57.959 54.840 0.098 0.000 0.776 68 L CB -1.058 41.044 42.059 0.072 0.000 0.891 68 L HN 0.086 8.386 8.230 0.117 0.000 0.437 69 G N -3.201 105.648 108.800 0.082 0.000 2.459 69 G HA2 -0.347 3.647 3.960 0.056 0.000 0.217 69 G HA3 -0.347 3.718 3.960 0.057 -0.071 0.217 69 G C 1.031 175.987 174.900 0.093 0.000 1.183 69 G CA 2.118 47.259 45.100 0.069 0.000 0.776 69 G HN -0.079 8.143 8.290 0.080 0.116 0.552 70 G N 1.074 109.950 108.800 0.127 0.000 2.408 70 G HA2 -0.162 3.889 3.960 0.152 0.000 0.217 70 G HA3 -0.162 3.927 3.960 0.215 0.000 0.217 70 G C 1.729 176.809 174.900 0.299 0.000 1.150 70 G CA 1.548 46.774 45.100 0.209 0.000 0.776 70 G HN -0.359 7.922 8.290 0.107 0.073 0.542 71 V N 2.317 122.400 119.914 0.281 0.000 2.332 71 V HA -0.528 3.611 4.120 0.033 0.000 0.248 71 V C 1.750 177.855 176.094 0.020 0.000 1.055 71 V CA 2.925 65.292 62.300 0.112 0.000 1.038 71 V CB -1.106 30.761 31.823 0.072 0.000 0.651 71 V HN -0.054 8.300 8.190 0.273 0.000 0.450 72 E N -2.343 117.883 120.200 0.042 0.000 2.130 72 E HA -0.489 3.858 4.350 -0.006 0.000 0.196 72 E C 2.561 179.163 176.600 0.003 0.000 0.998 72 E CA 3.250 59.658 56.400 0.013 0.000 0.806 72 E CB -0.672 29.042 29.700 0.024 0.000 0.738 72 E HN -0.495 7.899 8.360 0.070 0.008 0.459 73 Q N -1.917 117.901 119.800 0.029 0.000 2.123 73 Q HA -0.181 4.166 4.340 0.012 0.000 0.199 73 Q C 2.430 178.417 176.000 -0.022 0.000 0.966 73 Q CA 2.443 58.260 55.803 0.023 0.000 0.845 73 Q CB -0.062 28.716 28.738 0.066 0.000 0.907 73 Q HN -0.526 7.660 8.270 0.064 0.123 0.439 74 L N 0.274 121.458 121.223 -0.065 0.000 2.005 74 L HA -0.418 3.812 4.340 -0.184 0.000 0.207 74 L C 2.001 178.753 176.870 -0.196 0.000 1.072 74 L CA 3.001 57.721 54.840 -0.201 0.000 0.744 74 L CB -0.437 41.375 42.059 -0.412 0.000 0.895 74 L HN -0.724 7.387 8.230 -0.024 0.104 0.433 75 Q N -2.538 117.164 119.800 -0.164 0.000 2.290 75 Q HA -0.455 3.784 4.340 -0.168 0.000 0.211 75 Q C 2.377 178.316 176.000 -0.102 0.000 0.991 75 Q CA 3.133 58.855 55.803 -0.135 0.000 0.893 75 Q CB -0.346 28.336 28.738 -0.093 0.000 0.913 75 Q HN 0.075 8.257 8.270 -0.146 0.000 0.428 76 A N -1.368 121.404 122.820 -0.080 0.000 1.831 76 A HA -0.203 4.087 4.320 -0.049 0.000 0.213 76 A C 1.095 178.642 177.584 -0.061 0.000 1.223 76 A CA 2.542 54.546 52.037 -0.055 0.000 0.604 76 A CB -0.337 18.643 19.000 -0.033 0.000 0.878 76 A HN -0.827 7.122 8.150 -0.077 0.155 0.450 77 L N -5.013 116.171 121.223 -0.064 0.000 2.081 77 L HA -0.377 3.942 4.340 -0.034 0.000 0.212 77 L C 2.242 179.065 176.870 -0.079 0.000 1.080 77 L CA 2.692 57.498 54.840 -0.056 0.000 0.754 77 L CB -0.776 41.255 42.059 -0.047 0.000 0.893 77 L HN -0.803 7.390 8.230 -0.062 0.000 0.433 78 S N -0.169 115.451 115.700 -0.133 0.000 2.345 78 S HA -0.245 4.141 4.470 -0.141 0.000 0.219 78 S C 0.919 175.459 174.600 -0.101 0.000 1.031 78 S CA 2.226 60.334 58.200 -0.154 0.000 0.984 78 S CB 0.319 63.369 63.200 -0.249 0.000 0.874 78 S HN 0.360 8.560 8.310 -0.155 0.018 0.451 79 S N 4.573 120.218 115.700 -0.092 0.000 2.700 79 S HA -0.086 4.347 4.470 -0.062 0.000 0.321 79 S C -0.734 173.839 174.600 -0.045 0.000 1.161 79 S CA 0.952 59.113 58.200 -0.065 0.000 1.078 79 S CB -0.381 62.782 63.200 -0.062 0.000 1.302 79 S HN -0.518 7.617 8.310 -0.104 0.112 0.540 80 R N 3.398 123.876 120.500 -0.037 0.000 2.691 80 R HA 0.130 4.456 4.340 -0.024 0.000 0.259 80 R C -0.181 176.108 176.300 -0.020 0.000 1.048 80 R CA -0.943 55.143 56.100 -0.025 0.000 1.086 80 R CB 1.560 31.849 30.300 -0.018 0.000 1.166 80 R HN -0.439 7.808 8.270 -0.039 0.000 0.526 81 L N 2.170 123.384 121.223 -0.014 0.000 2.272 81 L HA 0.155 4.487 4.340 -0.013 0.000 0.284 81 L C -0.976 175.889 176.870 -0.009 0.000 1.045 81 L CA -0.392 54.441 54.840 -0.012 0.000 0.842 81 L CB 0.175 42.227 42.059 -0.010 0.000 1.224 81 L HN 0.078 8.301 8.230 -0.013 0.000 0.430 82 Q N 2.542 122.337 119.800 -0.009 0.000 2.406 82 Q HA -0.383 3.953 4.340 -0.007 0.000 0.339 82 Q C -0.018 175.979 176.000 -0.005 0.000 1.337 82 Q CA 0.674 56.473 55.803 -0.006 0.000 0.985 82 Q CB -1.567 27.168 28.738 -0.005 0.000 1.216 82 Q HN 0.658 8.922 8.270 -0.011 0.000 0.415 83 T N -2.404 112.147 114.554 -0.005 0.000 2.951 83 T HA -0.241 4.287 4.350 -0.002 -0.179 0.268 83 T C 1.186 175.886 174.700 0.000 0.000 1.073 83 T CA 2.364 64.462 62.100 -0.002 0.000 1.134 83 T CB -0.087 68.779 68.868 -0.002 0.000 0.884 83 T HN -0.130 8.109 8.240 -0.007 -0.003 0.479 84 E N -0.172 120.028 120.200 -0.000 0.000 2.086 84 E HA -0.263 4.089 4.350 0.003 0.000 0.200 84 E C 1.130 177.731 176.600 0.001 0.000 1.012 84 E CA 2.580 58.980 56.400 0.001 0.000 0.812 84 E CB -0.309 29.391 29.700 0.000 0.000 0.743 84 E HN 0.168 8.502 8.360 -0.002 0.025 0.453 85 N N -3.512 115.188 118.700 0.000 0.000 2.197 85 N HA -0.075 4.666 4.740 0.001 0.000 0.184 85 N C 0.507 176.017 175.510 0.001 0.000 1.030 85 N CA 0.740 53.790 53.050 0.000 0.000 0.851 85 N CB 0.635 39.121 38.487 -0.001 0.000 1.003 85 N HN -0.168 8.208 8.380 -0.001 0.003 0.430 86 S N -0.185 115.515 115.700 0.000 0.000 2.535 86 S HA 0.164 4.635 4.470 0.002 0.000 0.272 86 S C -1.436 173.164 174.600 0.000 0.000 1.149 86 S CA -0.077 58.123 58.200 0.001 0.000 0.888 86 S CB 1.539 64.739 63.200 0.000 0.000 1.110 86 S HN -0.634 7.675 8.310 -0.000 0.000 0.463 87 G N 3.096 111.896 108.800 0.001 0.000 3.176 87 G HA2 0.468 4.427 3.960 -0.001 0.000 0.272 87 G HA3 0.468 4.429 3.960 0.001 0.000 0.272 87 G C -2.514 172.387 174.900 0.002 0.000 1.349 87 G CA -1.372 43.728 45.100 0.001 0.000 0.953 87 G HN 0.017 8.309 8.290 0.002 0.000 0.559 88 P HA 0.192 4.613 4.420 0.002 0.000 0.272 88 P C -1.089 176.213 177.300 0.004 0.000 1.223 88 P CA -0.507 62.594 63.100 0.002 0.000 0.784 88 P CB 0.988 32.690 31.700 0.002 0.000 0.923 89 S N 0.714 116.417 115.700 0.004 0.000 2.530 89 S HA 0.185 4.659 4.470 0.006 0.000 0.322 89 S C -0.185 174.419 174.600 0.006 0.000 1.085 89 S CA -0.671 57.532 58.200 0.005 0.000 1.096 89 S CB 0.810 64.012 63.200 0.005 0.000 0.988 89 S HN -0.049 8.264 8.310 0.004 0.000 0.466 90 S N 6.847 122.551 115.700 0.008 0.000 2.464 90 S HA 0.245 4.720 4.470 0.008 0.000 0.313 90 S C -0.296 174.308 174.600 0.008 0.000 1.078 90 S CA 0.187 58.392 58.200 0.008 0.000 1.096 90 S CB 0.041 63.247 63.200 0.011 0.000 1.032 90 S HN 0.547 8.862 8.310 0.008 0.000 0.498 91 G N 0.000 108.804 108.800 0.007 0.000 5.446 91 G HA2 0.000 nan 3.960 nan 0.000 0.244 91 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 91 G CA 0.000 45.104 45.100 0.006 0.000 0.502 91 G HN 0.000 8.294 8.290 0.006 0.000 0.925