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 2e8o_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSNT PSAEADWSPG LELHPDYKTW GPEQVCSFLR RGGFEEPVLL DATA SEQUENCE KNIRENEITG ALLPCLDESR FENLGVSSLG ERKKLLSYIQ RLVQIHVDTM DATA SEQUENCE KVI 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 0.751 116.450 115.700 -0.002 0.000 2.438 2 S HA 0.309 4.778 4.470 -0.001 0.000 0.293 2 S C -0.286 174.313 174.600 -0.002 0.000 1.141 2 S CA -0.482 57.717 58.200 -0.002 0.000 1.080 2 S CB 0.270 63.469 63.200 -0.002 0.000 0.978 2 S HN -0.043 8.266 8.310 -0.002 0.000 0.479 3 S N 4.693 120.392 115.700 -0.001 0.000 2.575 3 S HA 0.286 4.755 4.470 -0.002 0.000 0.278 3 S C -0.826 173.773 174.600 -0.001 0.000 1.139 3 S CA -0.045 58.154 58.200 -0.001 0.000 0.954 3 S CB 1.341 64.540 63.200 -0.001 0.000 1.054 3 S HN 0.379 8.688 8.310 -0.001 0.000 0.483 4 G N 3.143 111.942 108.800 -0.001 0.000 2.634 4 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.568 4 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.568 4 G C -2.204 172.695 174.900 -0.002 0.000 1.495 4 G CA -0.520 44.579 45.100 -0.001 0.000 0.903 4 G HN 0.336 8.625 8.290 -0.002 0.000 0.646 5 S N 0.803 116.502 115.700 -0.001 0.000 2.550 5 S HA 0.053 4.522 4.470 -0.002 0.000 0.274 5 S C -0.939 173.660 174.600 -0.001 0.000 1.110 5 S CA -0.514 57.685 58.200 -0.002 0.000 1.013 5 S CB 1.546 64.745 63.200 -0.002 0.000 1.152 5 S HN -0.013 8.296 8.310 -0.001 0.000 0.450 6 S N 2.717 118.416 115.700 -0.001 0.000 2.537 6 S HA 0.375 4.844 4.470 -0.001 0.000 0.301 6 S C -0.483 174.116 174.600 -0.001 0.000 1.092 6 S CA -0.422 57.778 58.200 -0.001 0.000 1.048 6 S CB 0.866 64.065 63.200 -0.001 0.000 1.053 6 S HN 0.188 8.497 8.310 -0.001 0.000 0.501 7 G N 1.704 110.503 108.800 -0.001 0.000 2.952 7 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.431 7 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.431 7 G C -1.343 173.556 174.900 -0.001 0.000 1.325 7 G CA -0.543 44.557 45.100 -0.001 0.000 1.146 7 G HN 0.146 8.436 8.290 -0.001 0.000 0.581 8 S N 2.087 117.787 115.700 -0.001 0.000 2.572 8 S HA 0.155 4.624 4.470 -0.001 0.000 0.274 8 S C -0.626 173.974 174.600 -0.000 0.000 1.150 8 S CA -0.141 58.059 58.200 -0.001 0.000 0.944 8 S CB 1.870 65.070 63.200 -0.000 0.000 1.071 8 S HN -0.137 8.172 8.310 -0.001 0.000 0.479 9 N N 3.765 122.465 118.700 -0.001 0.000 2.408 9 N HA 0.096 4.836 4.740 -0.000 0.000 0.260 9 N C -0.245 175.265 175.510 0.001 0.000 1.242 9 N CA 0.002 53.052 53.050 -0.000 0.000 0.959 9 N CB 0.662 39.148 38.487 -0.001 0.000 1.201 9 N HN 0.114 8.494 8.380 -0.001 0.000 0.511 10 T N 1.726 116.281 114.554 0.002 0.000 2.851 10 T HA 0.303 4.656 4.350 0.004 0.000 0.298 10 T C -1.667 173.036 174.700 0.005 0.000 0.977 10 T CA -0.860 61.242 62.100 0.003 0.000 1.126 10 T CB -0.159 68.711 68.868 0.004 0.000 0.916 10 T HN 0.038 8.278 8.240 0.001 0.000 0.529 11 P HA 0.258 4.683 4.420 0.007 0.000 0.275 11 P C -1.118 176.188 177.300 0.011 0.000 1.270 11 P CA -0.542 62.563 63.100 0.009 0.000 0.791 11 P CB 1.493 33.200 31.700 0.011 0.000 1.089 12 S N -1.397 114.312 115.700 0.015 0.000 2.641 12 S HA 0.016 4.495 4.470 0.015 0.000 0.239 12 S C -0.074 174.541 174.600 0.025 0.000 1.081 12 S CA 0.663 58.874 58.200 0.018 0.000 0.904 12 S CB 0.916 64.127 63.200 0.018 0.000 0.803 12 S HN 0.112 8.431 8.310 0.015 0.000 0.510 13 A N 1.735 124.574 122.820 0.031 0.000 2.486 13 A HA 0.261 4.604 4.320 0.037 0.000 0.300 13 A C -1.564 176.046 177.584 0.044 0.000 1.048 13 A CA -0.221 51.842 52.037 0.043 0.000 0.696 13 A CB 1.372 20.410 19.000 0.064 0.000 1.278 13 A HN -0.465 7.702 8.150 0.028 0.000 0.405 14 E N 1.153 121.380 120.200 0.045 0.000 2.518 14 E HA 0.201 4.577 4.350 0.043 0.000 0.240 14 E C -1.240 175.393 176.600 0.054 0.000 0.996 14 E CA 0.025 56.451 56.400 0.043 0.000 0.768 14 E CB 0.074 29.791 29.700 0.030 0.000 1.329 14 E HN 0.484 8.870 8.360 0.043 0.000 0.408 15 A N 4.356 127.222 122.820 0.077 0.000 2.567 15 A HA 0.193 4.556 4.320 0.073 0.000 0.289 15 A C -0.953 176.700 177.584 0.115 0.000 1.177 15 A CA -0.632 51.464 52.037 0.098 0.000 0.694 15 A CB 1.360 20.438 19.000 0.129 0.000 1.292 15 A HN 0.205 8.403 8.150 0.080 0.000 0.425 16 D N 0.373 120.853 120.400 0.135 0.000 3.179 16 D HA 0.148 4.846 4.640 0.098 0.000 0.267 16 D C -1.738 174.705 176.300 0.238 0.000 1.348 16 D CA 0.923 55.004 54.000 0.135 0.000 0.897 16 D CB -0.501 40.358 40.800 0.098 0.000 1.062 16 D HN 0.140 8.586 8.370 0.127 0.000 0.494 17 W N 0.743 122.047 121.300 0.007 0.000 3.464 17 W HA -0.046 4.619 4.660 0.010 0.000 0.292 17 W C -2.494 174.029 176.519 0.007 0.000 1.262 17 W CA 0.391 57.740 57.345 0.008 0.000 1.202 17 W CB 1.211 30.675 29.460 0.007 0.000 1.334 17 W HN -0.813 7.447 8.180 0.256 0.073 0.561 18 S N 3.405 118.398 115.700 -1.178 0.000 2.569 18 S HA 0.394 4.394 4.470 -0.783 0.000 0.280 18 S C -2.086 171.419 174.600 -1.825 0.000 1.111 18 S CA -2.149 55.355 58.200 -1.160 0.000 0.887 18 S CB 2.344 65.243 63.200 -0.502 0.000 1.095 18 S HN -0.159 7.270 8.310 -1.468 0.000 0.476 19 P HA 0.039 4.184 4.420 -0.458 0.000 0.234 19 P C -0.706 176.404 177.300 -0.316 0.000 1.167 19 P CA 0.334 63.118 63.100 -0.527 0.000 0.763 19 P CB 0.691 32.322 31.700 -0.115 0.000 0.835 20 G N -0.079 108.512 108.800 -0.348 0.000 2.738 20 G HA2 0.075 3.942 3.960 -0.154 0.000 0.281 20 G HA3 0.075 3.949 3.960 -0.143 0.000 0.281 20 G C -0.897 173.887 174.900 -0.193 0.000 1.527 20 G CA -0.102 44.879 45.100 -0.200 0.000 1.132 20 G HN -0.333 7.609 8.290 -0.452 0.077 0.569 21 L N 2.223 123.346 121.223 -0.166 0.000 2.488 21 L HA 0.203 4.464 4.340 -0.130 0.000 0.186 21 L C 0.321 177.165 176.870 -0.044 0.000 1.124 21 L CA 0.170 54.937 54.840 -0.120 0.000 0.838 21 L CB 0.602 42.584 42.059 -0.128 0.000 1.107 21 L HN 0.188 8.326 8.230 -0.152 0.000 0.494 22 E N -2.394 117.799 120.200 -0.011 0.000 2.388 22 E HA 0.119 4.502 4.350 0.055 0.000 0.269 22 E C -1.619 175.027 176.600 0.077 0.000 1.172 22 E CA -0.637 55.790 56.400 0.046 0.000 0.887 22 E CB 1.151 30.884 29.700 0.056 0.000 1.544 22 E HN -0.351 7.995 8.360 -0.024 0.000 0.451 23 L N -0.928 120.393 121.223 0.163 0.000 2.257 23 L HA 0.308 4.714 4.340 0.110 0.000 0.257 23 L C -0.634 176.467 176.870 0.385 0.000 1.033 23 L CA -0.827 54.144 54.840 0.218 0.000 0.835 23 L CB 2.627 44.813 42.059 0.211 0.000 1.398 23 L HN 0.020 8.368 8.230 0.196 0.000 0.429 24 H N 0.908 120.228 119.070 0.418 0.000 2.815 24 H HA 0.117 4.823 4.556 0.250 0.000 0.350 24 H C 0.031 175.579 175.328 0.366 0.000 1.080 24 H CA -0.271 56.020 56.048 0.405 0.000 1.433 24 H CB 1.183 31.192 29.762 0.413 0.000 1.432 24 H HN 0.013 8.614 8.280 0.535 0.000 0.592 25 P HA 0.028 4.600 4.420 0.253 0.000 0.221 25 P C -0.375 176.735 177.300 -0.316 0.000 1.150 25 P CA 1.194 64.289 63.100 -0.009 0.000 0.800 25 P CB 0.654 32.350 31.700 -0.007 0.000 0.787 26 D N 0.004 120.351 120.400 -0.089 0.000 2.524 26 D HA 0.157 4.703 4.640 -0.156 0.000 0.222 26 D C 0.109 176.211 176.300 -0.331 0.000 1.142 26 D CA -0.846 53.082 54.000 -0.121 0.000 0.973 26 D CB -0.745 40.082 40.800 0.044 0.000 1.025 26 D HN -0.568 7.858 8.370 0.137 0.026 0.519 27 Y N 2.952 122.621 120.300 -1.052 0.000 2.384 27 Y HA -0.404 2.421 4.550 -2.874 0.000 0.289 27 Y C 0.772 176.249 175.900 -0.705 0.000 1.152 27 Y CA 1.407 58.547 58.100 -1.600 0.000 1.258 27 Y CB -0.873 36.570 38.460 -1.695 0.000 0.979 27 Y HN -0.551 7.367 8.280 -0.603 0.000 0.549 28 K N -2.694 117.083 120.400 -1.038 0.000 2.281 28 K HA -0.317 3.361 4.320 -1.071 0.000 0.203 28 K C 0.363 176.738 176.600 -0.375 0.000 1.046 28 K CA 2.641 58.442 56.287 -0.809 0.000 0.938 28 K CB -0.539 31.645 32.500 -0.527 0.000 0.737 28 K HN -0.059 7.716 8.250 -0.718 0.045 0.458 29 T N -2.582 111.833 114.554 -0.231 0.000 3.355 29 T HA 0.100 4.399 4.350 -0.084 0.000 0.276 29 T C -0.474 174.276 174.700 0.084 0.000 1.003 29 T CA -1.332 60.723 62.100 -0.075 0.000 0.943 29 T CB -0.794 68.034 68.868 -0.067 0.000 1.158 29 T HN -0.268 7.639 8.240 -0.271 0.171 0.513 30 W N 2.178 123.401 121.300 -0.129 0.000 2.523 30 W HA 0.084 4.939 4.660 -0.071 -0.237 0.278 30 W C 0.251 176.739 176.519 -0.052 0.000 1.236 30 W CA 0.269 57.571 57.345 -0.071 0.000 1.306 30 W CB 0.799 30.240 29.460 -0.032 0.000 1.101 30 W HN -0.294 7.787 8.180 0.062 0.136 0.577 31 G N -3.351 105.544 108.800 0.158 0.000 2.806 31 G HA2 -0.434 3.557 3.960 0.051 0.000 0.236 31 G HA3 -0.434 3.557 3.960 0.051 0.000 0.236 31 G C -1.977 172.979 174.900 0.094 0.000 1.387 31 G CA -0.164 44.984 45.100 0.080 0.000 0.884 31 G HN -0.259 8.108 8.290 0.127 0.000 0.560 32 P HA 0.070 4.711 4.420 0.084 -0.170 0.234 32 P C 0.335 177.666 177.300 0.051 0.000 1.167 32 P CA 1.433 64.571 63.100 0.063 0.000 0.763 32 P CB 0.339 32.065 31.700 0.044 0.000 0.835 33 E N -0.198 120.020 120.200 0.030 0.000 2.022 33 E HA -0.266 4.090 4.350 0.010 0.000 0.190 33 E C 2.493 179.071 176.600 -0.035 0.000 0.973 33 E CA 2.921 59.321 56.400 0.000 0.000 0.816 33 E CB -0.864 28.827 29.700 -0.015 0.000 0.781 33 E HN -0.436 7.864 8.360 0.033 0.080 0.456 34 Q N -0.314 119.423 119.800 -0.105 0.000 2.112 34 Q HA -0.297 3.845 4.340 -0.329 0.000 0.206 34 Q C 2.687 178.574 176.000 -0.188 0.000 0.987 34 Q CA 3.183 58.790 55.803 -0.327 0.000 0.858 34 Q CB -0.235 28.037 28.738 -0.777 0.000 0.905 34 Q HN -0.538 7.689 8.270 -0.071 0.000 0.420 35 V N -0.474 119.473 119.914 0.055 0.000 2.380 35 V HA -0.464 3.878 4.120 0.369 0.000 0.251 35 V C 1.494 177.711 176.094 0.206 0.000 1.063 35 V CA 4.028 66.469 62.300 0.236 0.000 1.055 35 V CB -0.240 31.735 31.823 0.253 0.000 0.657 35 V HN -0.486 7.754 8.190 0.092 0.005 0.455 36 C N -3.705 115.662 119.300 0.111 0.000 2.437 36 C HA -0.389 4.140 4.460 0.115 0.000 0.283 36 C C 0.866 175.904 174.990 0.079 0.000 1.424 36 C CA 4.366 63.440 59.018 0.093 0.000 1.782 36 C CB -0.406 27.369 27.740 0.057 0.000 1.833 36 C HN -0.188 7.979 8.230 0.077 0.110 0.532 37 S N 0.630 116.361 115.700 0.051 0.000 2.468 37 S HA -0.112 4.375 4.470 0.028 0.000 0.226 37 S C 1.681 176.332 174.600 0.086 0.000 1.051 37 S CA 2.855 61.071 58.200 0.026 0.000 0.943 37 S CB 0.081 63.253 63.200 -0.047 0.000 0.810 37 S HN -0.138 7.995 8.310 0.023 0.190 0.509 38 F N 4.921 124.853 119.950 -0.030 0.000 2.065 38 F HA -0.373 4.190 4.527 0.061 0.000 0.298 38 F C 2.248 178.246 175.800 0.330 0.000 1.112 38 F CA 3.611 61.677 58.000 0.109 0.000 1.212 38 F CB -0.123 38.986 39.000 0.182 0.000 0.975 38 F HN 0.207 8.497 8.300 0.160 0.106 0.476 39 L N -2.645 118.688 121.223 0.183 0.000 2.079 39 L HA -0.464 4.007 4.340 0.218 0.000 0.210 39 L C 1.912 178.817 176.870 0.057 0.000 1.081 39 L CA 3.538 58.480 54.840 0.171 0.000 0.752 39 L CB -0.797 41.395 42.059 0.222 0.000 0.896 39 L HN -0.593 7.856 8.230 0.365 0.000 0.433 40 R N -4.294 116.228 120.500 0.037 0.000 2.193 40 R HA -0.244 4.309 4.340 -0.021 -0.226 0.229 40 R C 2.172 178.415 176.300 -0.095 0.000 1.110 40 R CA 2.001 58.088 56.100 -0.021 0.000 0.988 40 R CB -0.655 29.645 30.300 0.001 0.000 0.871 40 R HN -0.096 8.119 8.270 0.075 0.100 0.458 41 R N -4.238 116.208 120.500 -0.090 0.000 2.153 41 R HA -0.124 4.169 4.340 -0.079 0.000 0.218 41 R C 1.136 177.303 176.300 -0.220 0.000 1.072 41 R CA 1.508 57.555 56.100 -0.088 0.000 0.990 41 R CB -0.197 30.117 30.300 0.023 0.000 0.889 41 R HN -0.233 7.832 8.270 -0.055 0.171 0.452 42 G N -5.195 103.302 108.800 -0.505 0.000 2.551 42 G HA2 0.059 3.517 3.960 -0.836 0.000 0.216 42 G HA3 0.059 2.770 3.960 -2.081 0.000 0.216 42 G C -0.006 174.350 174.900 -0.906 0.000 1.137 42 G CA -0.004 44.441 45.100 -1.093 0.000 0.798 42 G HN -0.460 7.431 8.290 -0.411 0.154 0.536 43 G N -0.896 107.482 108.800 -0.704 0.000 2.551 43 G HA2 -0.173 3.553 3.960 -0.390 0.000 0.186 43 G HA3 -0.173 3.354 3.960 -0.722 0.000 0.186 43 G C -0.473 174.098 174.900 -0.548 0.000 1.002 43 G CA -0.486 44.245 45.100 -0.616 0.000 0.723 43 G HN -0.534 7.423 8.290 -0.509 0.027 0.481 44 F N 2.454 122.265 119.950 -0.232 0.000 2.472 44 F HA -0.007 4.443 4.527 -0.129 0.000 0.364 44 F C -0.710 175.031 175.800 -0.099 0.000 1.090 44 F CA -0.154 57.754 58.000 -0.152 0.000 1.188 44 F CB -0.073 38.836 39.000 -0.152 0.000 1.105 44 F HN -0.756 7.093 8.300 -0.752 0.000 0.536 45 E N 0.846 121.093 120.200 0.079 0.000 2.812 45 E HA 0.125 4.504 4.350 0.048 0.000 0.211 45 E C -1.080 175.549 176.600 0.049 0.000 0.986 45 E CA -0.603 55.822 56.400 0.042 0.000 1.119 45 E CB 1.353 31.052 29.700 -0.001 0.000 1.046 45 E HN 0.462 8.868 8.360 0.077 0.000 0.474 46 E N 2.755 122.999 120.200 0.073 0.000 2.360 46 E HA 0.192 4.568 4.350 0.042 0.000 0.269 46 E C -0.419 176.208 176.600 0.045 0.000 1.022 46 E CA -2.751 53.682 56.400 0.054 0.000 0.887 46 E CB 1.041 30.776 29.700 0.058 0.000 0.990 46 E HN -0.294 8.134 8.360 0.113 0.000 0.426 47 P HA -0.112 4.327 4.420 0.032 0.000 0.215 47 P C 0.362 177.681 177.300 0.033 0.000 1.157 47 P CA 2.217 65.335 63.100 0.031 0.000 0.859 47 P CB 0.131 31.846 31.700 0.025 0.000 0.786 48 V N -1.024 118.909 119.914 0.031 0.000 2.407 48 V HA -0.353 3.784 4.120 0.029 0.000 0.248 48 V C 2.132 178.248 176.094 0.037 0.000 1.055 48 V CA 3.801 66.120 62.300 0.031 0.000 1.049 48 V CB -0.418 31.422 31.823 0.028 0.000 0.662 48 V HN -0.267 7.941 8.190 0.030 0.000 0.455 49 L N 0.055 121.300 121.223 0.037 0.000 1.994 49 L HA -0.100 4.503 4.340 0.042 -0.237 0.208 49 L C 2.097 178.999 176.870 0.054 0.000 1.071 49 L CA 2.723 57.586 54.840 0.038 0.000 0.745 49 L CB -0.261 41.807 42.059 0.016 0.000 0.892 49 L HN -0.290 8.011 8.230 0.036 -0.048 0.431 50 L N -4.350 116.905 121.223 0.055 0.000 2.291 50 L HA -0.376 4.010 4.340 0.077 0.000 0.214 50 L C 2.242 179.144 176.870 0.053 0.000 1.120 50 L CA 2.506 57.383 54.840 0.062 0.000 0.799 50 L CB -0.857 41.237 42.059 0.058 0.000 0.925 50 L HN -0.678 7.582 8.230 0.050 0.000 0.446 51 K N -0.110 120.316 120.400 0.044 0.000 2.025 51 K HA -0.444 3.897 4.320 0.035 0.000 0.207 51 K C 2.064 178.688 176.600 0.039 0.000 1.049 51 K CA 3.622 59.932 56.287 0.037 0.000 0.933 51 K CB -0.256 32.262 32.500 0.031 0.000 0.714 51 K HN 0.086 8.223 8.250 0.043 0.138 0.438 52 N N -0.947 117.779 118.700 0.043 0.000 2.205 52 N HA -0.233 4.527 4.740 0.034 0.000 0.186 52 N C 2.044 177.584 175.510 0.050 0.000 1.015 52 N CA 3.308 56.385 53.050 0.044 0.000 0.862 52 N CB -0.075 38.442 38.487 0.049 0.000 0.986 52 N HN -0.523 7.884 8.380 0.045 0.000 0.429 53 I N -1.534 119.074 120.570 0.064 0.000 2.264 53 I HA -0.417 3.802 4.170 0.081 0.000 0.248 53 I C 1.866 178.016 176.117 0.055 0.000 1.111 53 I CA 2.996 64.340 61.300 0.073 0.000 1.382 53 I CB -1.051 37.004 38.000 0.092 0.000 1.060 53 I HN -0.645 7.487 8.210 0.066 0.117 0.418 54 R N -2.618 117.909 120.500 0.044 0.000 2.210 54 R HA -0.092 4.268 4.340 0.033 0.000 0.203 54 R C 1.892 178.207 176.300 0.026 0.000 1.010 54 R CA 2.084 58.204 56.100 0.033 0.000 1.008 54 R CB 0.171 30.488 30.300 0.029 0.000 0.923 54 R HN -0.500 7.677 8.270 0.045 0.119 0.469 55 E N -1.932 118.284 120.200 0.026 0.000 2.299 55 E HA -0.125 4.235 4.350 0.017 0.000 0.193 55 E C 0.903 177.513 176.600 0.017 0.000 0.998 55 E CA 1.874 58.286 56.400 0.020 0.000 0.851 55 E CB 0.387 30.099 29.700 0.020 0.000 0.795 55 E HN -0.440 7.783 8.360 0.032 0.156 0.492 56 N N -2.665 116.048 118.700 0.021 0.000 2.200 56 N HA 0.115 4.861 4.740 0.009 0.000 0.224 56 N C -1.458 174.062 175.510 0.017 0.000 1.179 56 N CA -0.236 52.823 53.050 0.016 0.000 0.877 56 N CB 0.869 39.365 38.487 0.015 0.000 1.072 56 N HN -0.171 8.195 8.380 0.029 0.032 0.519 57 E N -4.032 116.181 120.200 0.021 0.000 2.539 57 E HA -0.436 3.928 4.350 0.025 0.000 0.253 57 E C -1.277 175.340 176.600 0.029 0.000 1.145 57 E CA 0.814 57.227 56.400 0.021 0.000 0.738 57 E CB -1.760 27.945 29.700 0.009 0.000 1.308 57 E HN 0.083 8.282 8.360 0.023 0.176 0.409 58 I N -1.854 118.742 120.570 0.044 0.000 2.821 58 I HA -0.237 3.958 4.170 0.043 0.000 0.294 58 I C -0.258 175.905 176.117 0.077 0.000 1.210 58 I CA 0.912 62.248 61.300 0.061 0.000 1.430 58 I CB -0.877 37.178 38.000 0.091 0.000 1.356 58 I HN -0.458 7.749 8.210 0.045 0.030 0.563 59 T N 0.143 114.733 114.554 0.059 0.000 2.926 59 T HA 0.413 4.919 4.350 0.116 -0.087 0.289 59 T C 1.296 176.033 174.700 0.061 0.000 1.054 59 T CA -2.495 59.643 62.100 0.064 0.000 1.015 59 T CB 3.279 72.145 68.868 -0.004 0.000 1.167 59 T HN -0.340 7.921 8.240 0.036 0.000 0.526 60 G N 0.409 109.252 108.800 0.072 0.000 2.475 60 G HA2 -0.288 3.774 3.960 0.170 0.000 0.220 60 G HA3 -0.288 3.770 3.960 -0.156 -0.192 0.220 60 G C -0.562 174.186 174.900 -0.253 0.000 1.125 60 G CA 1.875 46.967 45.100 -0.014 0.000 0.755 60 G HN 0.659 9.036 8.290 0.144 0.000 0.565 61 A N -0.860 121.686 122.820 -0.458 0.000 2.121 61 A HA -0.031 3.848 4.320 -0.734 0.000 0.218 61 A C 0.867 178.369 177.584 -0.136 0.000 1.154 61 A CA 1.707 53.470 52.037 -0.456 0.000 0.679 61 A CB 0.011 18.771 19.000 -0.400 0.000 0.795 61 A HN -0.595 7.313 8.150 -0.368 0.021 0.458 62 L N -3.723 117.465 121.223 -0.059 0.000 2.513 62 L HA -0.098 4.232 4.340 -0.016 0.000 0.222 62 L C 1.499 178.404 176.870 0.060 0.000 1.096 62 L CA 0.624 55.462 54.840 -0.003 0.000 0.857 62 L CB 0.063 42.120 42.059 -0.003 0.000 1.026 62 L HN -0.172 7.836 8.230 -0.064 0.184 0.469 63 L N 1.002 122.292 121.223 0.112 0.000 1.978 63 L HA -0.272 4.220 4.340 0.254 0.000 0.218 63 L C -0.459 176.536 176.870 0.208 0.000 1.075 63 L CA 5.589 60.549 54.840 0.200 0.000 0.767 63 L CB -2.498 39.675 42.059 0.191 0.000 0.890 63 L HN -0.340 7.817 8.230 0.083 0.122 0.434 64 P HA -0.093 4.420 4.420 0.154 0.000 0.234 64 P C -0.617 176.735 177.300 0.086 0.000 1.167 64 P CA 1.108 64.286 63.100 0.130 0.000 0.763 64 P CB -0.770 30.994 31.700 0.107 0.000 0.835 65 C N -2.422 116.910 119.300 0.054 0.000 2.507 65 C HA -0.093 4.369 4.460 0.003 0.000 0.280 65 C C 0.373 175.324 174.990 -0.064 0.000 1.345 65 C CA 0.818 59.835 59.018 -0.002 0.000 1.736 65 C CB 1.379 29.110 27.740 -0.015 0.000 2.060 65 C HN -0.406 7.643 8.230 0.069 0.222 0.498 66 L N 1.269 122.424 121.223 -0.113 0.000 2.485 66 L HA -0.182 3.962 4.340 -0.328 0.000 0.275 66 L C -1.449 175.100 176.870 -0.535 0.000 1.207 66 L CA 1.616 56.220 54.840 -0.394 0.000 0.855 66 L CB 0.260 41.970 42.059 -0.582 0.000 1.114 66 L HN -0.459 7.755 8.230 -0.026 0.000 0.485 67 D N 0.329 120.391 120.400 -0.564 0.000 2.616 67 D HA 0.196 4.761 4.640 -0.126 0.000 0.260 67 D C 0.925 177.022 176.300 -0.338 0.000 1.158 67 D CA -1.702 52.112 54.000 -0.310 0.000 1.085 67 D CB 1.562 42.287 40.800 -0.126 0.000 1.222 67 D HN -0.158 7.908 8.370 -0.508 0.000 0.626 68 E N 0.359 120.576 120.200 0.027 0.000 2.033 68 E HA -0.439 4.157 4.350 0.409 0.000 0.199 68 E C 2.185 178.818 176.600 0.056 0.000 1.011 68 E CA 4.905 61.402 56.400 0.162 0.000 0.815 68 E CB -0.132 29.640 29.700 0.121 0.000 0.755 68 E HN 0.511 8.900 8.360 0.049 0.000 0.451 69 S N -1.654 114.038 115.700 -0.014 0.000 2.374 69 S HA -0.301 4.174 4.470 0.008 0.000 0.227 69 S C 1.731 176.293 174.600 -0.063 0.000 1.037 69 S CA 3.808 61.993 58.200 -0.025 0.000 1.024 69 S CB -0.708 62.472 63.200 -0.033 0.000 0.861 69 S HN 0.049 8.349 8.310 -0.018 0.000 0.456 70 R N 0.120 120.513 120.500 -0.178 0.000 2.082 70 R HA -0.269 3.986 4.340 -0.142 0.000 0.234 70 R C 2.603 178.807 176.300 -0.160 0.000 1.136 70 R CA 2.645 58.603 56.100 -0.238 0.000 0.935 70 R CB -0.522 29.521 30.300 -0.428 0.000 0.842 70 R HN -0.170 7.887 8.270 -0.220 0.080 0.430 71 F N -1.597 118.350 119.950 -0.004 0.000 2.154 71 F HA -0.335 4.180 4.527 -0.021 0.000 0.301 71 F C 2.182 177.970 175.800 -0.019 0.000 1.087 71 F CA 2.514 60.502 58.000 -0.020 0.000 1.274 71 F CB -0.961 38.017 39.000 -0.036 0.000 1.009 71 F HN 0.159 8.092 8.300 -0.612 0.000 0.485 72 E N -2.260 118.033 120.200 0.154 0.000 2.265 72 E HA -0.383 4.115 4.350 0.092 -0.093 0.196 72 E C 0.735 177.368 176.600 0.056 0.000 0.996 72 E CA 1.957 58.410 56.400 0.088 0.000 0.832 72 E CB -0.138 29.599 29.700 0.063 0.000 0.756 72 E HN -0.260 8.095 8.360 0.138 0.088 0.491 73 N N -3.173 115.551 118.700 0.040 0.000 2.405 73 N HA -0.077 4.677 4.740 0.023 0.000 0.175 73 N C 1.495 177.026 175.510 0.034 0.000 1.051 73 N CA 0.962 54.026 53.050 0.024 0.000 0.899 73 N CB 0.859 39.346 38.487 0.001 0.000 1.000 73 N HN -0.270 7.955 8.380 0.033 0.175 0.451 74 L N -2.740 118.518 121.223 0.058 0.000 2.610 74 L HA -0.072 4.298 4.340 0.051 0.000 0.232 74 L C -0.137 176.770 176.870 0.061 0.000 1.149 74 L CA 0.672 55.554 54.840 0.070 0.000 0.872 74 L CB -0.240 41.891 42.059 0.119 0.000 0.992 74 L HN -0.317 7.833 8.230 0.075 0.125 0.447 75 G N -2.787 106.045 108.800 0.054 0.000 2.284 75 G HA2 -0.339 3.642 3.960 0.035 0.000 0.201 75 G HA3 -0.339 3.748 3.960 0.038 -0.104 0.201 75 G C 0.046 174.968 174.900 0.037 0.000 0.998 75 G CA -0.024 45.100 45.100 0.041 0.000 0.651 75 G HN -0.559 7.684 8.290 0.058 0.081 0.489 76 V N 3.990 123.931 119.914 0.044 0.000 2.248 76 V HA -0.102 4.021 4.120 0.004 0.000 0.309 76 V C -0.899 175.222 176.094 0.046 0.000 1.722 76 V CA -0.223 62.090 62.300 0.021 0.000 1.693 76 V CB -1.794 30.014 31.823 -0.026 0.000 1.470 76 V HN -0.152 8.017 8.190 0.070 0.063 0.518 77 S N 3.050 118.774 115.700 0.041 0.000 3.811 77 S HA 0.032 4.531 4.470 0.048 0.000 0.205 77 S C -0.502 174.119 174.600 0.036 0.000 1.445 77 S CA 0.077 58.301 58.200 0.040 0.000 1.097 77 S CB -0.570 62.650 63.200 0.033 0.000 1.350 77 S HN -0.204 8.043 8.310 0.036 0.084 0.471 78 S N 1.491 117.214 115.700 0.039 0.000 2.619 78 S HA 0.167 4.657 4.470 0.033 0.000 0.280 78 S C -0.461 174.164 174.600 0.041 0.000 1.150 78 S CA -0.600 57.622 58.200 0.037 0.000 0.978 78 S CB 2.228 65.451 63.200 0.038 0.000 1.041 78 S HN -0.168 8.089 8.310 0.043 0.079 0.485 79 L N 7.305 128.550 121.223 0.038 0.000 2.079 79 L HA -0.199 4.168 4.340 0.045 0.000 0.210 79 L C 1.220 178.115 176.870 0.041 0.000 1.081 79 L CA 3.172 58.035 54.840 0.039 0.000 0.752 79 L CB -0.511 41.567 42.059 0.032 0.000 0.896 79 L HN 0.713 8.963 8.230 0.033 0.000 0.433 80 G N -2.954 105.870 108.800 0.039 0.000 2.395 80 G HA2 -0.194 3.789 3.960 0.039 0.000 0.214 80 G HA3 -0.194 3.787 3.960 0.036 0.000 0.214 80 G C 1.071 176.008 174.900 0.063 0.000 1.177 80 G CA 1.257 46.383 45.100 0.042 0.000 0.794 80 G HN 0.113 8.412 8.290 0.036 0.013 0.532 81 E N 2.335 122.578 120.200 0.071 0.000 2.021 81 E HA -0.339 4.144 4.350 0.223 0.000 0.200 81 E C 2.755 179.370 176.600 0.024 0.000 1.015 81 E CA 3.509 59.974 56.400 0.109 0.000 0.824 81 E CB -0.724 29.017 29.700 0.069 0.000 0.762 81 E HN 0.022 8.417 8.360 0.058 0.000 0.454 82 R N -1.556 118.935 120.500 -0.015 0.000 2.096 82 R HA -0.347 3.874 4.340 -0.197 0.000 0.240 82 R C 2.453 178.751 176.300 -0.004 0.000 1.139 82 R CA 3.337 59.413 56.100 -0.040 0.000 0.952 82 R CB -0.360 29.989 30.300 0.083 0.000 0.854 82 R HN -0.105 8.174 8.270 0.016 0.000 0.436 83 K N -3.276 117.150 120.400 0.045 0.000 2.218 83 K HA -0.240 4.120 4.320 0.067 0.000 0.205 83 K C 2.423 179.064 176.600 0.068 0.000 1.046 83 K CA 2.939 59.261 56.287 0.058 0.000 0.933 83 K CB -0.388 32.144 32.500 0.053 0.000 0.728 83 K HN -0.609 7.670 8.250 0.048 0.000 0.454 84 K N -0.639 119.815 120.400 0.090 0.000 2.099 84 K HA -0.133 4.257 4.320 0.118 0.000 0.203 84 K C 2.210 178.939 176.600 0.214 0.000 1.047 84 K CA 2.321 58.703 56.287 0.158 0.000 0.963 84 K CB 0.155 32.779 32.500 0.205 0.000 0.759 84 K HN -0.431 7.712 8.250 0.085 0.158 0.451 85 L N 0.884 122.141 121.223 0.056 0.000 2.012 85 L HA -0.410 3.941 4.340 0.018 0.000 0.210 85 L C 1.584 178.366 176.870 -0.146 0.000 1.073 85 L CA 3.951 58.644 54.840 -0.246 0.000 0.748 85 L CB -0.024 41.466 42.059 -0.949 0.000 0.891 85 L HN 0.232 8.344 8.230 -0.017 0.108 0.431 86 L N -3.339 117.794 121.223 -0.150 0.000 2.013 86 L HA -0.525 3.905 4.340 0.150 0.000 0.212 86 L C 2.317 179.265 176.870 0.130 0.000 1.073 86 L CA 3.623 58.508 54.840 0.074 0.000 0.753 86 L CB -0.380 41.776 42.059 0.161 0.000 0.890 86 L HN 0.504 8.521 8.230 -0.175 0.109 0.432 87 S N -2.783 112.996 115.700 0.130 0.000 2.428 87 S HA -0.296 4.245 4.470 0.117 0.000 0.230 87 S C 1.961 176.684 174.600 0.204 0.000 1.014 87 S CA 2.321 60.606 58.200 0.141 0.000 0.957 87 S CB -0.066 63.206 63.200 0.119 0.000 0.784 87 S HN -0.637 7.740 8.310 0.112 0.000 0.499 88 Y N 2.861 123.224 120.300 0.105 0.000 2.092 88 Y HA -0.339 4.286 4.550 0.125 0.000 0.282 88 Y C 2.009 178.068 175.900 0.264 0.000 1.126 88 Y CA 2.950 61.144 58.100 0.157 0.000 1.111 88 Y CB 0.021 38.592 38.460 0.185 0.000 0.987 88 Y HN -0.224 8.093 8.280 0.311 0.150 0.489 89 I N -1.975 118.714 120.570 0.198 0.000 2.399 89 I HA -0.618 3.672 4.170 0.201 0.000 0.254 89 I C 1.707 177.852 176.117 0.048 0.000 1.146 89 I CA 3.815 65.211 61.300 0.159 0.000 1.412 89 I CB -0.532 37.608 38.000 0.234 0.000 1.076 89 I HN 0.067 8.449 8.210 0.287 0.000 0.432 90 Q N -2.569 117.275 119.800 0.073 0.000 2.170 90 Q HA -0.313 4.039 4.340 0.019 0.000 0.203 90 Q C 2.324 178.319 176.000 -0.009 0.000 0.976 90 Q CA 3.014 58.837 55.803 0.034 0.000 0.858 90 Q CB -0.457 28.318 28.738 0.061 0.000 0.907 90 Q HN -0.424 7.791 8.270 0.119 0.126 0.433 91 R N -3.304 117.198 120.500 0.004 0.000 2.316 91 R HA -0.151 4.179 4.340 -0.016 0.000 0.202 91 R C 0.640 176.894 176.300 -0.076 0.000 1.029 91 R CA 2.088 58.180 56.100 -0.015 0.000 1.018 91 R CB -0.505 29.817 30.300 0.037 0.000 0.888 91 R HN -0.103 8.046 8.270 0.035 0.142 0.471 92 L N -0.961 120.188 121.223 -0.123 0.000 2.115 92 L HA 0.136 4.343 4.340 -0.222 0.000 0.200 92 L C 1.154 177.824 176.870 -0.334 0.000 1.094 92 L CA 2.446 57.137 54.840 -0.247 0.000 0.769 92 L CB 1.645 43.469 42.059 -0.392 0.000 0.931 92 L HN -0.481 7.485 8.230 -0.094 0.208 0.455 93 V N -2.586 117.117 119.914 -0.353 0.000 2.380 93 V HA -0.506 3.237 4.120 -0.629 0.000 0.251 93 V C 1.594 177.552 176.094 -0.227 0.000 1.063 93 V CA 3.390 65.462 62.300 -0.380 0.000 1.055 93 V CB -0.320 31.360 31.823 -0.239 0.000 0.657 93 V HN -0.611 7.407 8.190 -0.286 0.000 0.455 94 Q N -3.033 116.675 119.800 -0.153 0.000 2.297 94 Q HA -0.292 3.997 4.340 -0.084 0.000 0.208 94 Q C 0.722 176.652 176.000 -0.117 0.000 0.981 94 Q CA 2.523 58.264 55.803 -0.103 0.000 0.876 94 Q CB 0.139 28.837 28.738 -0.066 0.000 0.921 94 Q HN -0.529 7.645 8.270 -0.140 0.012 0.446 95 I N -3.450 117.017 120.570 -0.171 0.000 2.900 95 I HA 0.011 4.102 4.170 -0.132 0.000 0.251 95 I C 0.269 176.270 176.117 -0.194 0.000 1.102 95 I CA 1.232 62.419 61.300 -0.188 0.000 1.457 95 I CB 1.467 39.319 38.000 -0.247 0.000 1.285 95 I HN -0.471 7.433 8.210 -0.208 0.181 0.459 96 H N 1.324 120.236 119.070 -0.263 0.000 2.897 96 H HA -0.235 4.201 4.556 -0.199 0.000 0.347 96 H C -0.026 175.147 175.328 -0.258 0.000 1.068 96 H CA 2.239 58.105 56.048 -0.305 0.000 1.426 96 H CB 0.532 29.959 29.762 -0.558 0.000 1.410 96 H HN -0.021 7.950 8.280 -0.349 0.099 0.597 97 V N 0.397 120.316 119.914 0.009 0.000 4.654 97 V HA -0.429 3.697 4.120 0.009 0.000 0.261 97 V C -1.149 174.929 176.094 -0.026 0.000 0.471 97 V CA 1.235 63.530 62.300 -0.008 0.000 0.802 97 V CB -2.178 29.648 31.823 0.005 0.000 0.768 97 V HN 0.496 8.729 8.190 0.072 0.000 1.286 98 D N -0.328 120.052 120.400 -0.033 0.000 2.163 98 D HA 0.173 4.792 4.640 -0.036 0.000 0.248 98 D C 0.571 176.857 176.300 -0.024 0.000 1.035 98 D CA -0.568 53.409 54.000 -0.037 0.000 0.872 98 D CB 1.769 42.536 40.800 -0.055 0.000 1.183 98 D HN -0.715 7.613 8.370 -0.028 0.025 0.445 99 T N 3.267 117.809 114.554 -0.020 0.000 2.778 99 T HA -0.221 4.122 4.350 -0.011 0.000 0.269 99 T C 0.690 175.381 174.700 -0.015 0.000 1.050 99 T CA 2.008 64.100 62.100 -0.014 0.000 1.137 99 T CB 0.357 69.217 68.868 -0.013 0.000 0.860 99 T HN 0.311 8.538 8.240 -0.021 0.000 0.468 100 M N 1.308 120.896 119.600 -0.020 0.000 2.209 100 M HA 0.103 4.573 4.480 -0.016 0.000 0.355 100 M C -1.435 174.850 176.300 -0.025 0.000 1.171 100 M CA -1.189 54.099 55.300 -0.021 0.000 1.069 100 M CB 1.102 33.689 32.600 -0.022 0.000 1.622 100 M HN -0.769 7.698 8.290 -0.025 -0.192 0.459 101 K N 2.078 122.466 120.400 -0.020 0.000 2.316 101 K HA 0.302 4.604 4.320 -0.030 0.000 0.251 101 K C -1.432 175.156 176.600 -0.020 0.000 0.934 101 K CA -0.820 55.454 56.287 -0.021 0.000 0.802 101 K CB 1.339 33.833 32.500 -0.011 0.000 1.171 101 K HN 0.165 8.406 8.250 -0.016 0.000 0.426 102 V N 4.053 123.952 119.914 -0.026 0.000 2.969 102 V HA 0.255 4.366 4.120 -0.015 0.000 0.304 102 V C 0.150 176.232 176.094 -0.021 0.000 1.192 102 V CA -0.872 61.416 62.300 -0.021 0.000 0.962 102 V CB 1.079 32.888 31.823 -0.023 0.000 1.045 102 V HN 0.137 8.307 8.190 -0.034 0.000 0.428 103 I N 0.000 120.562 120.570 -0.013 0.000 2.984 103 I HA 0.000 4.166 4.170 -0.007 0.000 0.288 103 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 103 I CB 0.000 37.997 38.000 -0.004 0.000 1.214 103 I HN 0.000 8.204 8.210 -0.011 0.000 0.494