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 2jz8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MADYNIPHFQ NDLGYKIIEI GVKEFMCVGA TQPFDHPHIF IDMGSTDEKI DATA SEQUENCE CPYCSTLYRY DPSLSYNQTN PTGCLYNPKL EHHHHHH 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 M HA 0.000 4.503 4.480 0.039 0.000 0.227 1 M C 0.000 176.335 176.300 0.058 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.644 32.600 0.073 0.000 1.302 2 A N 1.386 124.248 122.820 0.069 0.000 2.343 2 A HA 0.248 4.602 4.320 0.056 0.000 0.316 2 A C -0.367 177.309 177.584 0.154 0.000 1.104 2 A CA 0.198 52.283 52.037 0.081 0.000 0.768 2 A CB 1.292 20.311 19.000 0.032 0.000 1.213 2 A HN 0.229 8.420 8.150 0.069 0.000 0.456 3 D N -0.401 120.095 120.400 0.161 0.000 2.978 3 D HA -0.378 4.361 4.640 0.165 0.000 0.205 3 D C -1.471 174.960 176.300 0.218 0.000 1.093 3 D CA 1.488 55.599 54.000 0.185 0.000 1.006 3 D CB -0.364 40.559 40.800 0.204 0.000 1.116 3 D HN 0.318 8.760 8.370 0.120 0.000 0.419 4 Y N -3.608 116.717 120.300 0.042 0.000 2.970 4 Y HA -0.474 4.083 4.550 0.012 0.000 0.164 4 Y C -1.801 174.113 175.900 0.023 0.000 1.661 4 Y CA 0.564 58.676 58.100 0.021 0.000 0.895 4 Y CB -1.772 36.694 38.460 0.010 0.000 1.437 4 Y HN -0.216 8.093 8.280 0.210 0.096 0.371 5 N N 1.960 120.565 118.700 -0.159 0.000 2.664 5 N HA 0.202 4.811 4.740 -0.218 0.000 0.257 5 N C -1.115 174.258 175.510 -0.229 0.000 1.108 5 N CA -0.567 52.381 53.050 -0.170 0.000 0.822 5 N CB 0.772 39.244 38.487 -0.024 0.000 1.199 5 N HN 0.035 8.369 8.380 -0.077 0.000 0.529 6 I N -1.494 118.837 120.570 -0.397 0.000 2.612 6 I HA 0.486 4.521 4.170 -0.225 0.000 0.295 6 I C -1.879 173.947 176.117 -0.484 0.000 1.011 6 I CA -3.014 58.068 61.300 -0.364 0.000 1.326 6 I CB -0.840 36.933 38.000 -0.379 0.000 1.427 6 I HN -0.120 7.780 8.210 -0.516 0.000 0.537 7 P HA 0.043 4.346 4.420 -0.194 0.000 0.266 7 P C -1.927 175.151 177.300 -0.370 0.000 1.193 7 P CA 0.250 63.213 63.100 -0.228 0.000 0.770 7 P CB 0.647 32.336 31.700 -0.017 0.000 0.836 8 H N -0.587 118.445 119.070 -0.063 0.000 2.637 8 H HA 0.397 4.990 4.556 0.063 0.000 0.363 8 H C -0.670 174.681 175.328 0.039 0.000 1.131 8 H CA -0.877 55.183 56.048 0.019 0.000 1.183 8 H CB 3.876 33.569 29.762 -0.115 0.000 1.637 8 H HN 0.260 8.479 8.280 -0.101 0.000 0.531 9 F N 0.233 120.552 119.950 0.615 0.000 2.538 9 F HA 0.168 4.985 4.527 0.340 -0.086 0.325 9 F C -1.164 174.834 175.800 0.329 0.000 1.066 9 F CA -0.821 57.423 58.000 0.406 0.000 0.946 9 F CB 2.770 41.928 39.000 0.264 0.000 1.199 9 F HN 0.367 9.397 8.300 1.218 0.000 0.473 10 Q N 1.084 121.140 119.800 0.426 0.000 2.331 10 Q HA 0.250 4.738 4.340 0.245 0.000 0.267 10 Q C -0.921 175.167 176.000 0.148 0.000 1.006 10 Q CA -1.352 54.624 55.803 0.289 0.000 0.818 10 Q CB 1.904 30.858 28.738 0.360 0.000 1.276 10 Q HN 0.949 9.353 8.270 0.433 0.126 0.450 11 N N 5.736 124.480 118.700 0.074 0.000 2.406 11 N HA 0.019 4.664 4.740 -0.158 0.000 0.251 11 N C -0.080 175.385 175.510 -0.075 0.000 1.069 11 N CA -0.160 52.853 53.050 -0.061 0.000 0.947 11 N CB 0.513 38.968 38.487 -0.053 0.000 1.111 11 N HN 0.352 8.791 8.380 0.098 0.000 0.497 12 D N 3.519 123.829 120.400 -0.151 0.000 2.077 12 D HA -0.197 4.427 4.640 -0.027 0.000 0.196 12 D C -0.034 176.227 176.300 -0.064 0.000 0.986 12 D CA 2.556 56.505 54.000 -0.084 0.000 0.829 12 D CB -0.303 40.453 40.800 -0.074 0.000 0.983 12 D HN 0.486 8.693 8.370 -0.272 0.000 0.453 13 L N -4.435 116.724 121.223 -0.105 0.000 2.766 13 L HA 0.366 4.697 4.340 -0.015 0.000 0.241 13 L C 0.404 177.241 176.870 -0.055 0.000 1.080 13 L CA -0.094 54.727 54.840 -0.032 0.000 0.909 13 L CB 1.835 43.923 42.059 0.049 0.000 1.277 13 L HN -0.789 7.306 8.230 -0.226 0.000 0.510 14 G N -0.514 108.181 108.800 -0.175 0.000 2.798 14 G HA2 -0.294 3.545 3.960 -0.201 0.000 0.658 14 G HA3 -0.294 3.629 3.960 -0.061 0.000 0.658 14 G C -1.332 173.564 174.900 -0.006 0.000 1.148 14 G CA -0.484 44.535 45.100 -0.135 0.000 1.200 14 G HN -0.837 7.438 8.290 -0.366 -0.204 0.519 15 Y N 1.447 121.717 120.300 -0.049 0.000 2.319 15 Y HA 0.013 4.530 4.550 -0.055 0.000 0.328 15 Y C 0.977 176.806 175.900 -0.118 0.000 1.133 15 Y CA -3.376 54.681 58.100 -0.073 0.000 1.265 15 Y CB 0.244 38.661 38.460 -0.071 0.000 1.218 15 Y HN 0.082 8.127 8.280 -0.392 0.000 0.508 16 K N 1.050 121.487 120.400 0.062 0.000 2.148 16 K HA -0.175 4.240 4.320 -0.054 -0.127 0.204 16 K C -0.332 176.209 176.600 -0.098 0.000 1.050 16 K CA 2.429 58.694 56.287 -0.036 0.000 0.942 16 K CB 0.574 33.057 32.500 -0.029 0.000 0.724 16 K HN 0.463 8.765 8.250 0.088 0.000 0.446 17 I N -2.416 118.105 120.570 -0.082 0.000 2.439 17 I HA 0.071 4.309 4.170 -0.188 -0.182 0.283 17 I C -1.732 174.307 176.117 -0.129 0.000 1.023 17 I CA -1.401 59.821 61.300 -0.131 0.000 1.100 17 I CB 1.415 39.357 38.000 -0.097 0.000 1.238 17 I HN -0.578 7.599 8.210 -0.030 0.015 0.445 18 I N 7.521 127.944 120.570 -0.245 0.000 2.377 18 I HA 0.132 4.247 4.170 -0.092 0.000 0.293 18 I C -1.243 174.760 176.117 -0.191 0.000 0.987 18 I CA -2.524 58.648 61.300 -0.213 0.000 1.185 18 I CB 1.738 39.539 38.000 -0.331 0.000 1.341 18 I HN 0.248 8.195 8.210 -0.380 0.035 0.455 19 E N 7.198 127.316 120.200 -0.137 0.000 2.167 19 E HA 0.419 4.883 4.350 -0.123 -0.189 0.284 19 E C -0.654 175.837 176.600 -0.182 0.000 1.016 19 E CA -1.627 54.693 56.400 -0.133 0.000 0.817 19 E CB -0.051 29.589 29.700 -0.101 0.000 1.080 19 E HN 0.526 8.828 8.360 -0.096 0.000 0.397 20 I N -2.024 118.429 120.570 -0.196 0.000 2.689 20 I HA 0.609 4.657 4.170 -0.204 0.000 0.299 20 I C -0.916 175.132 176.117 -0.114 0.000 1.059 20 I CA -2.514 58.648 61.300 -0.229 0.000 1.055 20 I CB 3.433 41.146 38.000 -0.478 0.000 1.243 20 I HN -0.036 8.091 8.210 -0.139 0.000 0.425 21 G N 0.404 109.167 108.800 -0.062 0.000 3.337 21 G HA2 0.121 3.841 3.960 -0.400 0.000 0.246 21 G HA3 0.121 4.138 3.960 -0.157 -0.151 0.246 21 G C -1.161 173.624 174.900 -0.192 0.000 1.131 21 G CA -0.498 44.500 45.100 -0.170 0.000 0.773 21 G HN 0.472 8.787 8.290 0.043 0.000 0.544 22 V N -6.448 113.453 119.914 -0.023 0.000 2.769 22 V HA 0.365 4.241 4.120 -0.406 0.000 0.312 22 V C -0.984 175.091 176.094 -0.032 0.000 1.061 22 V CA -2.622 59.629 62.300 -0.081 0.000 0.931 22 V CB 2.600 34.501 31.823 0.129 0.000 1.010 22 V HN -0.691 7.452 8.190 0.053 0.079 0.433 23 K N 0.831 121.181 120.400 -0.083 0.000 2.358 23 K HA 0.126 4.373 4.320 -0.122 0.000 0.197 23 K C -1.084 175.514 176.600 -0.003 0.000 1.025 23 K CA 0.205 56.430 56.287 -0.103 0.000 1.104 23 K CB 0.826 33.210 32.500 -0.194 0.000 0.855 23 K HN 0.328 8.548 8.250 -0.051 0.000 0.531 24 E N -1.193 119.037 120.200 0.050 0.000 2.165 24 E HA 0.230 4.608 4.350 0.047 0.000 0.266 24 E C -1.308 175.360 176.600 0.112 0.000 0.889 24 E CA -0.850 55.583 56.400 0.055 0.000 0.756 24 E CB 1.058 30.772 29.700 0.024 0.000 1.131 24 E HN -0.545 7.799 8.360 0.067 0.057 0.411 25 F N 6.138 126.025 119.950 -0.106 0.000 2.619 25 F HA 0.356 4.952 4.527 -0.143 -0.155 0.308 25 F C -2.922 172.800 175.800 -0.130 0.000 1.097 25 F CA -1.108 56.806 58.000 -0.144 0.000 0.953 25 F CB 4.954 43.812 39.000 -0.236 0.000 1.287 25 F HN 0.334 8.689 8.300 0.091 0.000 0.446 26 M N 7.121 125.998 119.600 -1.207 0.000 2.151 26 M HA 0.433 4.590 4.480 -0.538 0.000 0.290 26 M C -2.084 173.581 176.300 -1.059 0.000 0.965 26 M CA -1.885 52.917 55.300 -0.830 0.000 0.930 26 M CB 2.759 35.148 32.600 -0.352 0.000 1.560 26 M HN -0.085 7.378 8.290 -1.379 0.000 0.438 27 C N 8.997 127.883 119.300 -0.690 0.000 2.653 27 C HA -0.015 4.325 4.460 -0.199 0.000 0.421 27 C C -1.555 173.414 174.990 -0.035 0.000 1.334 27 C CA 0.261 59.166 59.018 -0.188 0.000 1.885 27 C CB 0.114 28.008 27.740 0.256 0.000 2.645 27 C HN 0.058 8.036 8.230 -0.419 0.000 0.601 28 V N 5.095 125.008 119.914 -0.002 0.000 3.170 28 V HA 0.073 4.100 4.120 -0.154 0.000 0.309 28 V C 0.239 176.288 176.094 -0.074 0.000 1.071 28 V CA -0.110 62.128 62.300 -0.102 0.000 1.063 28 V CB 0.967 32.669 31.823 -0.202 0.000 1.123 28 V HN 0.374 8.630 8.190 0.109 0.000 0.464 29 G N -0.092 108.657 108.800 -0.086 0.000 3.847 29 G HA2 -0.148 3.751 3.960 -0.101 0.000 0.189 29 G HA3 -0.148 3.886 3.960 -0.034 -0.094 0.189 29 G C -1.122 173.764 174.900 -0.023 0.000 0.907 29 G CA 0.549 45.611 45.100 -0.062 0.000 0.893 29 G HN 0.338 8.555 8.290 -0.121 0.000 0.379 30 A N 1.411 124.219 122.820 -0.019 0.000 3.102 30 A HA -0.347 3.956 4.320 -0.029 0.000 0.332 30 A C -0.099 177.495 177.584 0.016 0.000 1.862 30 A CA 1.895 53.919 52.037 -0.020 0.000 0.967 30 A CB -1.885 17.087 19.000 -0.047 0.000 1.442 30 A HN -0.319 7.819 8.150 -0.019 0.000 0.640 31 T N 2.260 116.822 114.554 0.014 0.000 2.997 31 T HA 0.068 4.429 4.350 0.018 0.000 0.311 31 T C -0.623 174.105 174.700 0.047 0.000 1.079 31 T CA -0.279 61.833 62.100 0.020 0.000 0.982 31 T CB -1.249 67.621 68.868 0.004 0.000 1.032 31 T HN -0.250 7.990 8.240 0.000 0.000 0.581 32 Q N 5.192 125.042 119.800 0.083 0.000 2.433 32 Q HA 0.451 4.860 4.340 0.115 0.000 0.279 32 Q C -1.566 174.456 176.000 0.036 0.000 1.105 32 Q CA -3.145 52.743 55.803 0.142 0.000 0.815 32 Q CB 1.322 30.285 28.738 0.375 0.000 1.403 32 Q HN -0.435 7.880 8.270 0.076 0.000 0.435 33 P HA 0.001 4.308 4.420 -0.188 0.000 0.233 33 P C -0.922 176.153 177.300 -0.375 0.000 1.167 33 P CA 0.541 63.459 63.100 -0.302 0.000 0.770 33 P CB 0.287 31.693 31.700 -0.490 0.000 0.837 34 F N -1.363 118.557 119.950 -0.050 0.000 2.382 34 F HA 0.006 4.483 4.527 -0.083 0.000 0.331 34 F C -0.165 175.626 175.800 -0.015 0.000 1.121 34 F CA -0.401 57.558 58.000 -0.068 0.000 1.183 34 F CB 0.775 39.683 39.000 -0.154 0.000 1.207 34 F HN -0.715 7.542 8.300 0.018 0.054 0.555 35 D N 1.106 121.621 120.400 0.192 0.000 2.345 35 D HA -0.039 4.609 4.640 0.013 0.000 0.247 35 D C -0.758 175.665 176.300 0.205 0.000 1.108 35 D CA 0.300 54.357 54.000 0.095 0.000 0.894 35 D CB 0.808 41.645 40.800 0.061 0.000 1.203 35 D HN -0.082 8.421 8.370 0.222 0.000 0.430 36 H N -0.030 119.118 119.070 0.131 0.000 3.880 36 H HA -0.277 4.340 4.556 0.101 0.000 0.207 36 H C -1.309 174.086 175.328 0.111 0.000 0.855 36 H CA 0.227 56.351 56.048 0.127 0.000 1.269 36 H CB -1.706 28.171 29.762 0.190 0.000 1.534 36 H HN -0.003 8.173 8.280 -0.174 0.000 0.314 37 P HA -0.237 4.226 4.420 0.072 0.000 0.218 37 P C -0.827 176.595 177.300 0.204 0.000 1.154 37 P CA 2.375 65.546 63.100 0.119 0.000 0.872 37 P CB 0.437 32.157 31.700 0.033 0.000 0.790 38 H N -7.181 111.934 119.070 0.074 0.000 3.845 38 H HA -0.012 4.612 4.556 0.112 0.000 0.115 38 H C -1.921 173.386 175.328 -0.034 0.000 1.246 38 H CA -0.198 55.871 56.048 0.035 0.000 1.107 38 H CB 2.124 31.875 29.762 -0.018 0.000 0.926 38 H HN -0.312 8.088 8.280 0.211 0.006 0.195 39 I N -2.409 118.076 120.570 -0.141 0.000 2.913 39 I HA 0.088 4.051 4.170 -0.345 0.000 0.302 39 I C -2.317 173.676 176.117 -0.206 0.000 1.246 39 I CA -1.935 59.163 61.300 -0.337 0.000 1.010 39 I CB 3.628 41.307 38.000 -0.535 0.000 1.259 39 I HN -0.656 7.585 8.210 0.050 0.000 0.434 40 F N 3.873 123.770 119.950 -0.087 0.000 2.404 40 F HA 0.687 5.123 4.527 -0.152 0.000 0.345 40 F C -1.111 174.664 175.800 -0.042 0.000 1.110 40 F CA -2.039 55.895 58.000 -0.109 0.000 1.130 40 F CB 0.677 39.588 39.000 -0.149 0.000 1.129 40 F HN -0.015 7.527 8.300 -1.264 0.000 0.500 41 I N 3.049 123.699 120.570 0.133 0.000 2.498 41 I HA 0.272 4.513 4.170 0.118 0.000 0.290 41 I C -1.960 174.236 176.117 0.131 0.000 1.032 41 I CA -0.927 60.456 61.300 0.139 0.000 1.073 41 I CB 3.167 41.291 38.000 0.208 0.000 1.251 41 I HN 0.131 8.386 8.210 0.075 0.000 0.426 42 D N 4.661 125.127 120.400 0.110 0.000 2.601 42 D HA 0.563 5.372 4.640 0.062 -0.133 0.230 42 D C -1.249 175.073 176.300 0.038 0.000 1.106 42 D CA -1.584 52.458 54.000 0.070 0.000 0.873 42 D CB 3.506 44.347 40.800 0.070 0.000 1.515 42 D HN 0.047 8.485 8.370 0.113 0.000 0.468 43 M N -0.309 119.290 119.600 -0.002 0.000 2.508 43 M HA 0.178 4.739 4.480 -0.014 -0.089 0.238 43 M C 1.767 178.041 176.300 -0.042 0.000 1.210 43 M CA 2.201 57.479 55.300 -0.038 0.000 1.231 43 M CB 1.882 34.414 32.600 -0.112 0.000 1.201 43 M HN 0.480 8.765 8.290 -0.007 0.000 0.491 44 G N -0.945 107.818 108.800 -0.062 0.000 2.675 44 G HA2 -0.490 3.443 3.960 -0.045 0.000 0.312 44 G HA3 -0.490 3.457 3.960 -0.022 0.000 0.312 44 G C 0.217 175.082 174.900 -0.058 0.000 1.186 44 G CA 1.833 46.906 45.100 -0.046 0.000 0.965 44 G HN 0.067 8.309 8.290 -0.080 0.000 0.548 45 S N 4.610 120.291 115.700 -0.032 0.000 2.524 45 S HA -0.005 4.446 4.470 -0.033 0.000 0.216 45 S C -0.963 173.622 174.600 -0.024 0.000 0.987 45 S CA 0.677 58.862 58.200 -0.026 0.000 0.909 45 S CB 0.788 63.982 63.200 -0.010 0.000 0.781 45 S HN 0.161 8.460 8.310 -0.018 0.000 0.521 46 T N 0.600 115.140 114.554 -0.024 0.000 2.853 46 T HA 0.206 4.646 4.350 -0.007 -0.094 0.317 46 T C -1.149 173.536 174.700 -0.025 0.000 1.059 46 T CA -1.497 60.595 62.100 -0.013 0.000 0.954 46 T CB 0.673 69.542 68.868 0.001 0.000 0.994 46 T HN -0.500 7.592 8.240 -0.025 0.133 0.479 47 D N 4.154 124.542 120.400 -0.019 0.000 2.349 47 D HA -0.093 4.500 4.640 -0.078 0.000 0.224 47 D C -1.446 174.885 176.300 0.052 0.000 1.029 47 D CA 2.045 56.042 54.000 -0.005 0.000 0.879 47 D CB 0.761 41.594 40.800 0.055 0.000 0.906 47 D HN 0.324 8.690 8.370 -0.007 0.000 0.528 48 E N -2.977 117.241 120.200 0.031 0.000 2.141 48 E HA 0.420 4.792 4.350 0.038 0.000 0.259 48 E C -1.134 175.482 176.600 0.027 0.000 0.883 48 E CA -1.952 54.465 56.400 0.028 0.000 0.744 48 E CB 0.132 29.841 29.700 0.014 0.000 1.150 48 E HN -0.468 7.827 8.360 0.017 0.076 0.420 49 K N 5.143 125.572 120.400 0.048 0.000 2.601 49 K HA 0.356 4.701 4.320 0.041 0.000 0.249 49 K C -1.950 174.713 176.600 0.104 0.000 0.966 49 K CA -1.384 54.944 56.287 0.068 0.000 0.827 49 K CB 2.497 35.046 32.500 0.083 0.000 1.178 49 K HN 0.334 8.619 8.250 0.059 0.000 0.437 50 I N 1.671 122.268 120.570 0.044 0.000 2.577 50 I HA -0.085 4.054 4.170 -0.052 0.000 0.300 50 I C -1.524 174.643 176.117 0.084 0.000 0.990 50 I CA -0.691 60.613 61.300 0.006 0.000 1.283 50 I CB 1.892 39.856 38.000 -0.059 0.000 1.411 50 I HN 0.072 8.293 8.210 0.020 0.000 0.515 51 C N 8.386 127.751 119.300 0.108 0.000 2.325 51 C HA 0.403 4.972 4.460 0.181 0.000 0.347 51 C C -2.122 172.899 174.990 0.053 0.000 1.263 51 C CA -4.359 54.773 59.018 0.189 0.000 1.806 51 C CB -0.254 27.745 27.740 0.432 0.000 2.405 51 C HN 0.306 8.524 8.230 -0.020 0.000 0.537 52 P HA -0.104 4.184 4.420 -0.220 0.000 0.261 52 P C -1.837 175.475 177.300 0.019 0.000 1.183 52 P CA 1.183 64.212 63.100 -0.118 0.000 0.761 52 P CB 0.279 31.911 31.700 -0.113 0.000 0.785 53 Y N -4.096 116.191 120.300 -0.021 0.000 3.091 53 Y HA -0.409 4.185 4.550 0.074 0.000 0.189 53 Y C -1.175 174.805 175.900 0.133 0.000 1.520 53 Y CA 1.186 59.325 58.100 0.065 0.000 1.121 53 Y CB -2.732 35.770 38.460 0.069 0.000 1.411 53 Y HN 0.136 8.166 8.280 -0.417 0.000 0.459 54 C N -3.521 115.863 119.300 0.139 0.000 4.177 54 C HA -0.004 4.505 4.460 0.081 0.000 0.503 54 C C -0.846 174.147 174.990 0.005 0.000 1.058 54 C CA 0.597 59.666 59.018 0.085 0.000 2.443 54 C CB 2.161 29.970 27.740 0.115 0.000 3.256 54 C HN 0.122 8.380 8.230 0.047 0.000 0.403 55 S N 1.293 116.972 115.700 -0.036 0.000 3.551 55 S HA -0.330 4.083 4.470 -0.095 0.000 0.547 55 S C -1.421 173.102 174.600 -0.128 0.000 0.699 55 S CA 1.209 59.362 58.200 -0.077 0.000 1.399 55 S CB -1.080 62.094 63.200 -0.044 0.000 0.922 55 S HN 0.128 8.419 8.310 -0.032 0.000 0.818 56 T N 0.874 115.280 114.554 -0.247 0.000 4.734 56 T HA 0.103 4.591 4.350 -0.322 -0.331 0.261 56 T C -0.397 173.824 174.700 -0.799 0.000 0.927 56 T CA -0.768 61.059 62.100 -0.455 0.000 1.109 56 T CB 0.963 69.553 68.868 -0.464 0.000 0.866 56 T HN 0.104 8.199 8.240 -0.242 0.000 0.473 57 L N 4.433 125.389 121.223 -0.445 0.000 2.745 57 L HA -0.243 3.921 4.340 -0.294 0.000 0.273 57 L C -1.221 175.410 176.870 -0.398 0.000 1.156 57 L CA 0.727 55.360 54.840 -0.345 0.000 0.982 57 L CB 0.317 42.271 42.059 -0.175 0.000 1.295 57 L HN 0.279 8.235 8.230 -0.293 0.098 0.483 58 Y N 6.120 126.319 120.300 -0.167 0.000 2.624 58 Y HA 0.116 4.794 4.550 -0.284 -0.298 0.354 58 Y C -0.532 175.283 175.900 -0.142 0.000 1.051 58 Y CA -0.381 57.578 58.100 -0.236 0.000 1.377 58 Y CB -0.566 37.687 38.460 -0.344 0.000 1.168 58 Y HN 0.207 8.350 8.280 -0.229 0.000 0.525 59 R N 4.631 125.118 120.500 -0.022 0.000 2.338 59 R HA 0.421 4.896 4.340 0.032 -0.115 0.317 59 R C -1.788 174.526 176.300 0.025 0.000 0.968 59 R CA -1.841 54.259 56.100 0.001 0.000 0.849 59 R CB 3.515 33.791 30.300 -0.039 0.000 1.128 59 R HN 0.713 8.829 8.270 -0.080 0.106 0.448 60 Y N 8.150 128.411 120.300 -0.065 0.000 2.341 60 Y HA 0.285 4.949 4.550 -0.094 -0.170 0.340 60 Y C -1.306 174.562 175.900 -0.054 0.000 0.997 60 Y CA -0.710 57.346 58.100 -0.074 0.000 1.149 60 Y CB 1.221 39.636 38.460 -0.076 0.000 1.171 60 Y HN 0.542 8.924 8.280 0.171 0.000 0.494 61 D N 8.042 128.244 120.400 -0.331 0.000 2.505 61 D HA 0.363 4.964 4.640 -0.066 0.000 0.249 61 D C -1.472 174.660 176.300 -0.280 0.000 1.082 61 D CA -4.015 49.867 54.000 -0.197 0.000 0.839 61 D CB 2.599 43.316 40.800 -0.138 0.000 1.317 61 D HN 0.040 8.084 8.370 -0.543 0.000 0.497 62 P HA -0.123 4.278 4.420 -0.033 0.000 0.218 62 P C 0.006 177.258 177.300 -0.080 0.000 1.146 62 P CA 1.445 64.509 63.100 -0.059 0.000 0.813 62 P CB 0.369 32.076 31.700 0.011 0.000 0.778 63 S N -4.051 111.595 115.700 -0.089 0.000 2.489 63 S HA -0.141 4.304 4.470 -0.041 0.000 0.228 63 S C 0.271 174.819 174.600 -0.085 0.000 0.995 63 S CA 1.419 59.579 58.200 -0.067 0.000 0.934 63 S CB 0.594 63.762 63.200 -0.053 0.000 0.771 63 S HN -0.040 8.519 8.310 -0.095 -0.305 0.522 64 L N -3.697 117.434 121.223 -0.155 0.000 2.346 64 L HA 0.480 4.948 4.340 -0.089 -0.181 0.274 64 L C -1.491 175.244 176.870 -0.224 0.000 1.007 64 L CA -0.637 54.107 54.840 -0.159 0.000 0.818 64 L CB 2.946 44.905 42.059 -0.166 0.000 1.284 64 L HN -0.513 7.430 8.230 -0.211 0.161 0.424 65 S N -1.799 113.842 115.700 -0.099 0.000 2.837 65 S HA 0.319 4.735 4.470 -0.091 0.000 0.314 65 S C 1.392 176.025 174.600 0.055 0.000 1.098 65 S CA -1.776 56.423 58.200 -0.002 0.000 0.903 65 S CB 2.929 66.210 63.200 0.135 0.000 1.310 65 S HN -0.224 8.057 8.310 -0.048 0.000 0.581 66 Y N 1.701 122.045 120.300 0.073 0.000 2.403 66 Y HA -0.092 4.611 4.550 0.140 -0.069 0.291 66 Y C 0.389 176.336 175.900 0.079 0.000 1.143 66 Y CA 2.590 60.752 58.100 0.104 0.000 1.257 66 Y CB -0.144 38.378 38.460 0.104 0.000 0.984 66 Y HN 0.422 9.112 8.280 0.684 0.000 0.550 67 N N -2.067 116.756 118.700 0.205 0.000 2.322 67 N HA 0.079 4.898 4.740 0.131 0.000 0.194 67 N C -0.906 174.658 175.510 0.090 0.000 1.126 67 N CA 0.363 53.489 53.050 0.128 0.000 0.845 67 N CB 0.169 38.714 38.487 0.097 0.000 0.976 67 N HN 0.059 8.516 8.380 0.211 0.049 0.475 68 Q N -2.138 117.708 119.800 0.078 0.000 2.668 68 Q HA 0.338 4.713 4.340 0.058 0.000 0.298 68 Q C -1.787 174.249 176.000 0.060 0.000 1.071 68 Q CA -0.853 54.980 55.803 0.050 0.000 0.789 68 Q CB 4.176 32.919 28.738 0.009 0.000 1.497 68 Q HN -0.051 8.074 8.270 0.085 0.195 0.460 69 T N -2.555 112.029 114.554 0.051 0.000 2.641 69 T HA 0.047 4.409 4.350 0.021 0.000 0.278 69 T C -1.802 172.911 174.700 0.023 0.000 1.295 69 T CA -1.489 60.649 62.100 0.064 0.000 1.102 69 T CB 0.742 69.734 68.868 0.205 0.000 1.820 69 T HN -0.079 8.184 8.240 0.037 0.000 0.444 70 N N 0.938 119.663 118.700 0.042 0.000 2.485 70 N HA 0.320 5.055 4.740 -0.007 0.000 0.280 70 N C -2.070 173.475 175.510 0.058 0.000 1.205 70 N CA -1.786 51.279 53.050 0.025 0.000 0.959 70 N CB -0.965 37.534 38.487 0.020 0.000 1.206 70 N HN 0.139 8.570 8.380 0.084 0.000 0.545 71 P HA -0.138 4.299 4.420 0.028 0.000 0.264 71 P C -1.034 176.324 177.300 0.098 0.000 1.193 71 P CA 0.667 63.786 63.100 0.032 0.000 0.763 71 P CB -0.043 31.640 31.700 -0.027 0.000 0.810 72 T N 2.309 116.923 114.554 0.099 0.000 0.542 72 T HA -0.183 4.231 4.350 0.107 0.000 0.774 72 T C 0.550 175.345 174.700 0.159 0.000 0.992 72 T CA 0.640 62.829 62.100 0.148 0.000 4.076 72 T CB 0.757 69.778 68.868 0.254 0.000 2.303 72 T HN -0.074 8.205 8.240 0.065 0.000 0.398 73 G N 2.042 110.916 108.800 0.122 0.000 2.778 73 G HA2 -0.060 3.978 3.960 0.129 0.000 0.287 73 G HA3 -0.060 3.950 3.960 0.084 0.000 0.287 73 G C -0.157 174.823 174.900 0.133 0.000 0.747 73 G CA -0.131 45.038 45.100 0.116 0.000 1.961 73 G HN 0.211 8.562 8.290 0.103 0.000 0.539 74 C N 1.899 121.312 119.300 0.189 0.000 2.578 74 C HA 0.081 4.611 4.460 0.115 0.000 0.285 74 C C -0.683 174.530 174.990 0.371 0.000 1.297 74 C CA -0.804 58.336 59.018 0.203 0.000 1.690 74 C CB -0.294 27.537 27.740 0.151 0.000 1.773 74 C HN -0.281 8.047 8.230 0.211 0.029 0.594 75 L N -4.419 116.969 121.223 0.274 0.000 2.326 75 L HA 0.157 4.468 4.340 -0.048 0.000 0.278 75 L C -1.633 175.261 176.870 0.040 0.000 1.092 75 L CA -1.077 53.798 54.840 0.057 0.000 0.810 75 L CB 0.649 42.664 42.059 -0.075 0.000 1.153 75 L HN -0.894 7.360 8.230 0.206 0.099 0.439 76 Y N 5.076 125.319 120.300 -0.095 0.000 2.393 76 Y HA -0.088 4.645 4.550 -0.006 -0.187 0.338 76 Y C -1.069 174.799 175.900 -0.053 0.000 1.029 76 Y CA 0.221 58.301 58.100 -0.034 0.000 1.239 76 Y CB 1.461 39.925 38.460 0.007 0.000 1.170 76 Y HN -0.202 8.080 8.280 0.003 0.000 0.515 77 N N 7.198 125.603 118.700 -0.492 0.000 2.446 77 N HA 0.300 4.952 4.740 -0.146 0.000 0.265 77 N C -2.466 172.798 175.510 -0.409 0.000 0.975 77 N CA -2.866 50.001 53.050 -0.305 0.000 0.928 77 N CB 0.831 39.208 38.487 -0.184 0.000 1.160 77 N HN -0.077 7.873 8.380 -0.717 0.000 0.495 78 P HA 0.042 4.307 4.420 -0.258 0.000 0.276 78 P C -1.391 175.818 177.300 -0.152 0.000 1.243 78 P CA -0.322 62.643 63.100 -0.226 0.000 0.768 78 P CB 0.614 32.162 31.700 -0.253 0.000 0.856 79 K N 3.437 123.735 120.400 -0.170 0.000 2.216 79 K HA -0.008 4.322 4.320 0.016 0.000 0.207 79 K C 1.050 177.659 176.600 0.015 0.000 1.041 79 K CA 1.521 57.780 56.287 -0.047 0.000 0.966 79 K CB 0.631 33.087 32.500 -0.073 0.000 0.955 79 K HN 0.671 9.139 8.250 -0.217 -0.348 0.468 80 L N -4.127 117.058 121.223 -0.063 0.000 2.717 80 L HA 0.115 4.516 4.340 0.101 0.000 0.239 80 L C -0.819 176.008 176.870 -0.071 0.000 1.086 80 L CA 0.179 55.020 54.840 0.001 0.000 0.897 80 L CB 0.894 42.951 42.059 -0.003 0.000 1.214 80 L HN -0.237 7.923 8.230 -0.118 0.000 0.508 81 E N 0.494 120.552 120.200 -0.237 0.000 1.791 81 E HA -0.080 4.160 4.350 -0.183 0.000 0.263 81 E C -1.191 175.119 176.600 -0.484 0.000 1.213 81 E CA -0.272 55.954 56.400 -0.291 0.000 0.991 81 E CB -1.970 27.579 29.700 -0.252 0.000 1.068 81 E HN -0.045 8.166 8.360 -0.247 0.000 0.417 82 H N 3.085 122.099 119.070 -0.092 0.000 2.759 82 H HA 0.279 4.769 4.556 -0.111 0.000 0.354 82 H C -1.113 174.243 175.328 0.046 0.000 1.074 82 H CA -0.121 55.892 56.048 -0.059 0.000 1.226 82 H CB 2.504 32.268 29.762 0.004 0.000 1.648 82 H HN -0.338 7.915 8.280 -0.010 0.021 0.529 83 H N 2.223 121.342 119.070 0.081 0.000 2.466 83 H HA 0.215 4.814 4.556 0.072 0.000 0.338 83 H C 0.157 175.477 175.328 -0.013 0.000 1.091 83 H CA -0.895 55.172 56.048 0.033 0.000 1.207 83 H CB 1.461 31.214 29.762 -0.015 0.000 1.466 83 H HN 0.318 8.639 8.280 0.068 0.000 0.493 84 H N 6.009 125.136 119.070 0.096 0.000 2.813 84 H HA -0.073 4.508 4.556 0.040 0.000 0.312 84 H C -1.038 174.363 175.328 0.123 0.000 1.228 84 H CA -0.846 55.246 56.048 0.075 0.000 1.154 84 H CB -0.926 28.899 29.762 0.104 0.000 1.418 84 H HN 0.421 8.880 8.280 0.298 0.000 0.525 85 H N -2.271 116.798 119.070 -0.000 0.000 2.983 85 H HA -0.401 4.126 4.556 -0.047 0.000 0.327 85 H C -1.615 173.613 175.328 -0.167 0.000 1.031 85 H CA 0.481 56.464 56.048 -0.109 0.000 1.053 85 H CB -2.506 27.122 29.762 -0.223 0.000 1.609 85 H HN -0.540 7.481 8.280 -0.235 0.118 0.369 86 H N 2.312 121.326 119.070 -0.094 0.000 2.690 86 H HA 0.065 4.592 4.556 -0.048 0.000 0.314 86 H C -0.633 174.608 175.328 -0.145 0.000 1.069 86 H CA 0.043 56.031 56.048 -0.101 0.000 1.436 86 H CB 0.460 30.156 29.762 -0.110 0.000 1.462 86 H HN -0.057 8.283 8.280 0.100 0.000 0.511 87 H N 0.000 118.812 119.070 -0.431 0.000 2.539 87 H HA 0.000 4.492 4.556 -0.106 0.000 0.296 87 H CA 0.000 55.888 56.048 -0.266 0.000 1.023 87 H CB 0.000 29.647 29.762 -0.192 0.000 1.292 87 H HN 0.000 7.965 8.280 -0.525 0.000 0.496