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 2l1p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGHHHHHHSH MLPPEQWSHT TVRNALKDLL KDMNQSSLAK ECPLSQSMIS DATA SEQUENCE SIVNSTYYAN VSAAKCQEFG RWYKHFKKTK DMM 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 4.529 4.480 0.082 0.000 0.227 1 M C 0.000 176.348 176.300 0.080 0.000 1.140 1 M CA 0.000 55.347 55.300 0.078 0.000 0.988 1 M CB 0.000 32.637 32.600 0.061 0.000 1.302 2 G N 1.099 109.942 108.800 0.072 0.000 3.031 2 G HA2 -0.304 3.707 3.960 0.085 0.000 0.289 2 G HA3 -0.304 3.745 3.960 0.148 0.000 0.289 2 G C -0.549 174.409 174.900 0.098 0.000 1.393 2 G CA 0.212 45.377 45.100 0.107 0.000 1.010 2 G HN 0.308 8.632 8.290 0.058 0.000 0.579 3 H N 5.303 124.290 119.070 -0.139 0.000 3.017 3 H HA -0.009 4.447 4.556 -0.165 0.000 0.276 3 H C -0.357 174.666 175.328 -0.508 0.000 1.062 3 H CA -0.641 55.225 56.048 -0.303 0.000 1.486 3 H CB -0.263 29.285 29.762 -0.356 0.000 1.507 3 H HN 0.064 8.511 8.280 0.278 0.000 0.508 4 H N 6.383 125.287 119.070 -0.277 0.000 3.524 4 H HA -0.222 4.251 4.556 -0.138 0.000 0.242 4 H C -0.567 174.657 175.328 -0.173 0.000 1.328 4 H CA -0.310 55.627 56.048 -0.184 0.000 1.534 4 H CB -0.687 29.016 29.762 -0.099 0.000 1.689 4 H HN 0.422 8.674 8.280 -0.047 0.000 0.537 5 H N 5.382 124.361 119.070 -0.151 0.000 2.548 5 H HA 0.073 4.555 4.556 -0.122 0.000 0.331 5 H C -0.449 174.675 175.328 -0.341 0.000 1.093 5 H CA -0.649 55.279 56.048 -0.200 0.000 1.367 5 H CB 0.987 30.650 29.762 -0.164 0.000 1.455 5 H HN -0.289 7.821 8.280 -0.283 0.000 0.519 6 H N 4.357 123.289 119.070 -0.230 0.000 2.495 6 H HA 0.267 4.628 4.556 -0.326 0.000 0.348 6 H C -1.093 174.109 175.328 -0.209 0.000 1.113 6 H CA -0.444 55.452 56.048 -0.254 0.000 1.195 6 H CB 1.902 31.574 29.762 -0.150 0.000 1.521 6 H HN 0.233 8.537 8.280 0.041 0.000 0.509 7 H N 4.964 123.674 119.070 -0.600 0.000 2.690 7 H HA 0.077 4.511 4.556 -0.204 0.000 0.314 7 H C -0.203 174.879 175.328 -0.410 0.000 1.069 7 H CA -0.444 55.364 56.048 -0.401 0.000 1.436 7 H CB 0.868 30.426 29.762 -0.340 0.000 1.462 7 H HN 0.295 8.048 8.280 -0.878 0.000 0.511 8 H N 4.891 123.881 119.070 -0.133 0.000 2.529 8 H HA -0.078 4.461 4.556 -0.027 0.000 0.277 8 H C -0.299 174.776 175.328 -0.421 0.000 0.999 8 H CA 1.267 57.233 56.048 -0.135 0.000 1.256 8 H CB 0.538 30.266 29.762 -0.057 0.000 1.402 8 H HN 0.481 8.825 8.280 0.107 0.000 0.566 9 S N -1.370 114.126 115.700 -0.340 0.000 2.600 9 S HA -0.128 3.976 4.470 -0.610 0.000 0.265 9 S C -1.414 172.781 174.600 -0.674 0.000 1.325 9 S CA 1.311 59.199 58.200 -0.521 0.000 1.002 9 S CB 0.936 63.967 63.200 -0.282 0.000 0.921 9 S HN -0.554 7.637 8.310 -0.141 0.034 0.554 10 H N 1.332 120.317 119.070 -0.142 0.000 2.727 10 H HA 0.270 4.758 4.556 -0.112 0.000 0.330 10 H C -0.969 174.244 175.328 -0.191 0.000 0.986 10 H CA -0.190 55.778 56.048 -0.134 0.000 1.251 10 H CB 1.495 31.197 29.762 -0.099 0.000 1.493 10 H HN 0.019 8.404 8.280 -0.309 -0.290 0.515 11 M N 3.518 123.061 119.600 -0.095 0.000 2.561 11 M HA -0.030 4.204 4.480 -0.410 0.000 0.238 11 M C 0.234 176.456 176.300 -0.130 0.000 1.131 11 M CA 0.338 55.502 55.300 -0.226 0.000 1.046 11 M CB -0.190 32.300 32.600 -0.185 0.000 1.532 11 M HN 0.588 8.850 8.290 -0.046 0.000 0.497 12 L N -1.877 119.352 121.223 0.010 0.000 2.102 12 L HA 0.209 4.680 4.340 0.218 0.000 0.202 12 L C -1.520 175.431 176.870 0.135 0.000 1.076 12 L CA 1.869 56.781 54.840 0.120 0.000 0.761 12 L CB -2.190 39.932 42.059 0.105 0.000 0.921 12 L HN -0.154 8.026 8.230 0.037 0.072 0.444 13 P HA 0.364 4.867 4.420 0.137 0.000 0.290 13 P C -2.431 174.854 177.300 -0.026 0.000 1.276 13 P CA -3.146 59.989 63.100 0.058 0.000 0.808 13 P CB -0.423 31.293 31.700 0.025 0.000 0.966 14 P HA -0.013 4.325 4.420 -0.137 0.000 0.252 14 P C -0.810 176.485 177.300 -0.009 0.000 1.635 14 P CA 0.219 63.369 63.100 0.084 0.000 1.206 14 P CB -1.043 30.890 31.700 0.388 0.000 1.911 15 E N 3.380 123.492 120.200 -0.146 0.000 2.033 15 E HA -0.188 4.150 4.350 -0.020 0.000 0.189 15 E C 0.111 176.661 176.600 -0.083 0.000 0.979 15 E CA 1.634 57.982 56.400 -0.086 0.000 0.802 15 E CB 0.597 30.240 29.700 -0.094 0.000 0.763 15 E HN 0.335 8.503 8.360 -0.261 0.036 0.449 16 Q N -1.988 117.694 119.800 -0.196 0.000 2.429 16 Q HA 0.097 4.454 4.340 0.027 0.000 0.247 16 Q C -2.272 173.613 176.000 -0.192 0.000 0.915 16 Q CA -0.432 55.313 55.803 -0.097 0.000 0.971 16 Q CB 1.788 30.497 28.738 -0.048 0.000 1.468 16 Q HN -0.367 7.692 8.270 -0.352 0.000 0.439 17 W N 4.580 125.885 121.300 0.007 0.000 2.085 17 W HA 0.221 4.877 4.660 -0.006 0.000 0.392 17 W C -0.597 175.932 176.519 0.017 0.000 0.862 17 W CA -1.040 56.317 57.345 0.019 0.000 1.542 17 W CB -0.396 29.113 29.460 0.082 0.000 1.672 17 W HN 0.474 8.850 8.180 0.327 0.000 0.309 18 S N 2.718 118.487 115.700 0.115 0.000 2.645 18 S HA 0.069 4.612 4.470 0.122 0.000 0.266 18 S C 0.594 175.263 174.600 0.115 0.000 1.258 18 S CA -0.603 57.657 58.200 0.100 0.000 0.990 18 S CB 1.642 64.864 63.200 0.037 0.000 0.967 18 S HN -0.432 7.841 8.310 0.002 0.038 0.556 19 H N 2.756 121.845 119.070 0.032 0.000 2.321 19 H HA -0.355 4.213 4.556 0.020 0.000 0.295 19 H C 1.957 177.290 175.328 0.008 0.000 1.102 19 H CA 4.883 60.941 56.048 0.018 0.000 1.266 19 H CB -0.095 29.672 29.762 0.007 0.000 1.363 19 H HN 0.624 9.025 8.280 0.203 0.000 0.492 20 T N -0.973 113.528 114.554 -0.089 0.000 2.652 20 T HA -0.270 3.937 4.350 -0.239 0.000 0.267 20 T C 2.219 176.836 174.700 -0.138 0.000 1.039 20 T CA 4.698 66.710 62.100 -0.147 0.000 1.153 20 T CB -0.397 68.433 68.868 -0.063 0.000 0.863 20 T HN -0.155 8.131 8.240 0.078 0.000 0.428 21 T N 4.279 118.776 114.554 -0.095 0.000 2.652 21 T HA -0.325 3.928 4.350 -0.162 0.000 0.267 21 T C 2.036 176.783 174.700 0.078 0.000 1.039 21 T CA 4.420 66.460 62.100 -0.100 0.000 1.153 21 T CB -0.578 68.165 68.868 -0.208 0.000 0.863 21 T HN -0.199 7.997 8.240 -0.073 0.000 0.428 22 V N 1.285 121.299 119.914 0.167 0.000 2.358 22 V HA -0.589 3.785 4.120 0.423 0.000 0.246 22 V C 1.387 177.430 176.094 -0.086 0.000 1.047 22 V CA 4.457 66.835 62.300 0.130 0.000 1.035 22 V CB -0.466 31.318 31.823 -0.065 0.000 0.658 22 V HN 0.198 8.458 8.190 0.117 0.000 0.452 23 R N -0.593 119.794 120.500 -0.187 0.000 2.081 23 R HA -0.383 3.830 4.340 -0.211 0.000 0.235 23 R C 2.197 178.435 176.300 -0.103 0.000 1.131 23 R CA 3.085 59.055 56.100 -0.217 0.000 0.960 23 R CB -0.489 29.577 30.300 -0.389 0.000 0.856 23 R HN 0.073 8.202 8.270 -0.235 0.000 0.436 24 N N -1.661 116.998 118.700 -0.069 0.000 2.381 24 N HA -0.194 4.536 4.740 -0.017 0.000 0.182 24 N C 0.874 176.415 175.510 0.050 0.000 1.025 24 N CA 2.495 55.536 53.050 -0.015 0.000 0.888 24 N CB -0.638 37.831 38.487 -0.031 0.000 0.965 24 N HN 0.013 8.335 8.380 -0.096 0.000 0.438 25 A N -1.438 121.447 122.820 0.108 0.000 1.878 25 A HA -0.127 4.323 4.320 0.216 0.000 0.213 25 A C 1.358 179.038 177.584 0.159 0.000 1.192 25 A CA 2.430 54.599 52.037 0.221 0.000 0.619 25 A CB 0.178 19.460 19.000 0.471 0.000 0.837 25 A HN -0.889 7.178 8.150 0.095 0.139 0.446 26 L N -2.144 119.111 121.223 0.053 0.000 2.079 26 L HA -0.490 3.878 4.340 0.046 0.000 0.210 26 L C 2.037 178.917 176.870 0.017 0.000 1.081 26 L CA 2.825 57.664 54.840 -0.002 0.000 0.752 26 L CB -0.355 41.627 42.059 -0.128 0.000 0.896 26 L HN 0.273 8.502 8.230 -0.001 0.000 0.433 27 K N -2.833 117.573 120.400 0.010 0.000 2.280 27 K HA -0.317 4.003 4.320 -0.000 0.000 0.202 27 K C 2.325 178.948 176.600 0.039 0.000 1.047 27 K CA 2.531 58.826 56.287 0.013 0.000 0.942 27 K CB -1.024 31.479 32.500 0.005 0.000 0.739 27 K HN -0.415 7.818 8.250 0.002 0.018 0.457 28 D N -0.229 120.211 120.400 0.066 0.000 2.240 28 D HA -0.044 4.636 4.640 0.066 0.000 0.206 28 D C 1.802 178.155 176.300 0.088 0.000 0.963 28 D CA 2.631 56.679 54.000 0.080 0.000 0.863 28 D CB 0.651 41.512 40.800 0.102 0.000 0.973 28 D HN -0.639 7.745 8.370 0.078 0.033 0.501 29 L N -0.537 120.747 121.223 0.102 0.000 2.027 29 L HA -0.279 4.132 4.340 0.117 0.000 0.206 29 L C 2.215 179.126 176.870 0.069 0.000 1.074 29 L CA 2.709 57.611 54.840 0.104 0.000 0.745 29 L CB 0.036 42.170 42.059 0.124 0.000 0.898 29 L HN -0.831 7.387 8.230 0.110 0.078 0.433 30 L N -1.879 119.371 121.223 0.044 0.000 2.093 30 L HA -0.132 4.392 4.340 0.021 -0.172 0.208 30 L C 0.761 177.646 176.870 0.025 0.000 1.085 30 L CA 2.481 57.334 54.840 0.022 0.000 0.755 30 L CB -0.008 42.050 42.059 -0.001 0.000 0.904 30 L HN 0.293 8.549 8.230 0.043 0.000 0.435 31 K N -3.838 116.580 120.400 0.032 0.000 2.362 31 K HA -0.223 4.110 4.320 0.022 0.000 0.200 31 K C 0.924 177.544 176.600 0.033 0.000 1.046 31 K CA 1.932 58.237 56.287 0.029 0.000 0.952 31 K CB -0.706 31.813 32.500 0.032 0.000 0.753 31 K HN -0.593 7.679 8.250 0.037 0.000 0.466 32 D N -2.944 117.481 120.400 0.042 0.000 2.479 32 D HA 0.119 4.780 4.640 0.036 0.000 0.221 32 D C -1.216 175.112 176.300 0.045 0.000 1.104 32 D CA 0.540 54.566 54.000 0.044 0.000 0.849 32 D CB 1.984 42.815 40.800 0.051 0.000 1.072 32 D HN -0.586 7.774 8.370 0.049 0.039 0.502 33 M N 0.754 120.383 119.600 0.048 0.000 2.167 33 M HA 0.191 4.699 4.480 0.047 0.000 0.333 33 M C -2.107 174.212 176.300 0.031 0.000 1.030 33 M CA -1.719 53.610 55.300 0.048 0.000 0.963 33 M CB 1.837 34.477 32.600 0.068 0.000 1.589 33 M HN -0.262 7.971 8.290 0.050 0.087 0.431 34 N N 6.675 125.390 118.700 0.024 0.000 2.395 34 N HA -0.139 4.606 4.740 0.009 0.000 0.246 34 N C 1.058 176.569 175.510 0.003 0.000 1.246 34 N CA 1.424 54.481 53.050 0.012 0.000 0.879 34 N CB 0.572 39.065 38.487 0.011 0.000 1.098 34 N HN 0.472 8.869 8.380 0.028 0.000 0.444 35 Q N 2.102 121.897 119.800 -0.009 0.000 2.029 35 Q HA -0.477 3.846 4.340 -0.029 0.000 0.209 35 Q C 1.894 177.879 176.000 -0.026 0.000 0.999 35 Q CA 4.544 60.333 55.803 -0.024 0.000 0.857 35 Q CB -0.217 28.502 28.738 -0.032 0.000 0.926 35 Q HN 0.603 8.868 8.270 -0.008 0.000 0.415 36 S N -0.631 115.058 115.700 -0.018 0.000 2.368 36 S HA -0.250 4.356 4.470 -0.027 -0.152 0.224 36 S C 2.318 176.914 174.600 -0.008 0.000 1.029 36 S CA 3.252 61.442 58.200 -0.017 0.000 0.988 36 S CB -0.503 62.690 63.200 -0.011 0.000 0.838 36 S HN 0.200 8.501 8.310 -0.014 0.000 0.462 37 S N 1.714 117.417 115.700 0.005 0.000 2.419 37 S HA -0.155 4.328 4.470 0.022 0.000 0.233 37 S C 2.131 176.748 174.600 0.028 0.000 1.016 37 S CA 2.708 60.920 58.200 0.021 0.000 0.974 37 S CB -0.342 62.876 63.200 0.030 0.000 0.786 37 S HN -0.234 8.079 8.310 0.005 0.000 0.492 38 L N 1.954 123.185 121.223 0.013 0.000 2.049 38 L HA -0.070 4.295 4.340 0.043 0.000 0.203 38 L C 1.178 178.024 176.870 -0.040 0.000 1.074 38 L CA 2.520 57.364 54.840 0.007 0.000 0.749 38 L CB -0.596 41.461 42.059 -0.004 0.000 0.907 38 L HN 0.178 8.298 8.230 0.004 0.112 0.439 39 A N -2.539 120.245 122.820 -0.061 0.000 2.178 39 A HA -0.334 3.899 4.320 -0.145 0.000 0.218 39 A C 0.888 178.428 177.584 -0.074 0.000 1.157 39 A CA 2.407 54.387 52.037 -0.095 0.000 0.689 39 A CB -0.780 18.169 19.000 -0.084 0.000 0.787 39 A HN -0.083 8.038 8.150 -0.047 0.000 0.465 40 K N -3.020 117.362 120.400 -0.030 0.000 2.001 40 K HA -0.236 4.076 4.320 -0.013 0.000 0.208 40 K C 1.431 178.041 176.600 0.016 0.000 1.048 40 K CA 2.551 58.836 56.287 -0.004 0.000 0.932 40 K CB 0.044 32.556 32.500 0.019 0.000 0.715 40 K HN -0.317 7.769 8.250 -0.019 0.153 0.437 41 E N -4.386 115.847 120.200 0.054 0.000 2.385 41 E HA -0.057 4.380 4.350 0.146 0.000 0.194 41 E C -0.092 176.564 176.600 0.093 0.000 1.013 41 E CA 0.114 56.603 56.400 0.148 0.000 0.866 41 E CB 0.476 30.334 29.700 0.265 0.000 0.832 41 E HN -0.488 7.903 8.360 0.052 0.000 0.500 42 C N 1.051 120.247 119.300 -0.174 0.000 2.452 42 C HA 0.041 3.731 4.460 -1.283 0.000 0.379 42 C C -1.722 172.969 174.990 -0.498 0.000 1.275 42 C CA -2.528 56.083 59.018 -0.678 0.000 2.056 42 C CB 1.936 29.288 27.740 -0.646 0.000 2.506 42 C HN -0.409 7.716 8.230 -0.114 0.037 0.560 43 P HA 0.147 4.442 4.420 -0.208 0.000 0.255 43 P C -1.586 175.569 177.300 -0.242 0.000 1.301 43 P CA 0.144 63.049 63.100 -0.326 0.000 0.817 43 P CB -0.434 31.090 31.700 -0.294 0.000 1.259 44 L N -1.553 119.507 121.223 -0.271 0.000 2.431 44 L HA 0.214 4.467 4.340 -0.145 0.000 0.260 44 L C -0.217 176.568 176.870 -0.142 0.000 1.098 44 L CA -1.482 53.248 54.840 -0.184 0.000 0.800 44 L CB 0.938 42.878 42.059 -0.199 0.000 1.210 44 L HN -0.907 6.998 8.230 -0.364 0.107 0.465 45 S N 0.386 116.020 115.700 -0.110 0.000 2.499 45 S HA 0.105 4.526 4.470 -0.081 0.000 0.275 45 S C 0.719 175.261 174.600 -0.097 0.000 1.257 45 S CA -0.099 58.048 58.200 -0.088 0.000 1.050 45 S CB 1.295 64.456 63.200 -0.065 0.000 0.937 45 S HN 0.321 8.569 8.310 -0.103 0.000 0.490 46 Q N 7.984 127.732 119.800 -0.086 0.000 2.014 46 Q HA -0.423 3.860 4.340 -0.094 0.000 0.207 46 Q C 1.890 177.834 176.000 -0.094 0.000 0.993 46 Q CA 4.434 60.186 55.803 -0.085 0.000 0.850 46 Q CB -0.255 28.445 28.738 -0.064 0.000 0.916 46 Q HN 0.824 9.049 8.270 -0.075 0.000 0.417 47 S N -1.022 114.627 115.700 -0.085 0.000 2.399 47 S HA -0.220 4.191 4.470 -0.099 0.000 0.231 47 S C 1.963 176.474 174.600 -0.149 0.000 1.022 47 S CA 2.955 61.095 58.200 -0.100 0.000 0.983 47 S CB -0.577 62.578 63.200 -0.074 0.000 0.803 47 S HN 0.125 8.393 8.310 -0.071 0.000 0.480 48 M N 2.124 121.643 119.600 -0.136 0.000 2.086 48 M HA -0.403 3.938 4.480 -0.233 0.000 0.261 48 M C 1.855 178.029 176.300 -0.209 0.000 1.067 48 M CA 3.755 58.952 55.300 -0.171 0.000 1.116 48 M CB -0.242 32.303 32.600 -0.090 0.000 1.348 48 M HN -0.192 8.027 8.290 -0.103 0.010 0.407 49 I N -0.706 119.764 120.570 -0.167 0.000 2.163 49 I HA -0.647 3.416 4.170 -0.179 0.000 0.243 49 I C 1.815 177.830 176.117 -0.171 0.000 1.085 49 I CA 4.355 65.553 61.300 -0.170 0.000 1.347 49 I CB -0.688 37.220 38.000 -0.154 0.000 1.044 49 I HN 0.062 8.186 8.210 -0.144 0.000 0.408 50 S N -0.276 115.329 115.700 -0.158 0.000 2.383 50 S HA -0.428 3.972 4.470 -0.117 0.000 0.229 50 S C 2.336 176.816 174.600 -0.200 0.000 1.030 50 S CA 3.663 61.776 58.200 -0.145 0.000 1.002 50 S CB -0.182 62.948 63.200 -0.117 0.000 0.829 50 S HN 0.092 8.316 8.310 -0.145 0.000 0.467 51 S N 2.108 117.623 115.700 -0.308 0.000 2.383 51 S HA -0.281 3.957 4.470 -0.387 0.000 0.227 51 S C 1.573 175.873 174.600 -0.500 0.000 1.026 51 S CA 3.953 61.848 58.200 -0.508 0.000 0.981 51 S CB -0.055 62.614 63.200 -0.884 0.000 0.818 51 S HN -0.082 7.848 8.310 -0.296 0.202 0.472 52 I N 1.177 121.527 120.570 -0.367 0.000 2.202 52 I HA -0.459 3.674 4.170 -0.061 0.000 0.242 52 I C 2.190 178.260 176.117 -0.077 0.000 1.091 52 I CA 3.929 65.142 61.300 -0.144 0.000 1.368 52 I CB -0.175 37.776 38.000 -0.081 0.000 1.058 52 I HN -0.223 7.695 8.210 -0.346 0.085 0.410 53 V N 0.513 120.362 119.914 -0.109 0.000 2.407 53 V HA -0.433 3.648 4.120 -0.064 0.000 0.248 53 V C 0.828 176.891 176.094 -0.052 0.000 1.055 53 V CA 4.563 66.819 62.300 -0.074 0.000 1.049 53 V CB -0.180 31.599 31.823 -0.074 0.000 0.662 53 V HN -0.130 7.976 8.190 -0.140 0.000 0.455 54 N N -3.076 115.578 118.700 -0.077 0.000 2.321 54 N HA 0.104 4.829 4.740 -0.025 0.000 0.242 54 N C -1.478 173.997 175.510 -0.059 0.000 1.141 54 N CA -0.440 52.577 53.050 -0.054 0.000 0.864 54 N CB -0.014 38.438 38.487 -0.057 0.000 1.100 54 N HN -0.579 7.731 8.380 -0.117 0.000 0.510 55 S N 0.823 116.496 115.700 -0.045 0.000 2.671 55 S HA -0.173 4.278 4.470 -0.074 -0.025 0.331 55 S C 0.719 175.334 174.600 0.025 0.000 1.182 55 S CA 1.343 59.541 58.200 -0.003 0.000 1.276 55 S CB -1.006 62.271 63.200 0.128 0.000 1.360 55 S HN -0.657 7.452 8.310 -0.033 0.181 0.563 56 T N 4.743 119.299 114.554 0.003 0.000 2.818 56 T HA 0.013 4.407 4.350 0.073 0.000 0.246 56 T C 0.767 175.539 174.700 0.120 0.000 1.036 56 T CA 1.809 63.957 62.100 0.079 0.000 1.160 56 T CB 0.332 69.289 68.868 0.149 0.000 0.869 56 T HN -0.028 8.177 8.240 -0.058 0.000 0.419 57 Y N -1.908 118.435 120.300 0.072 0.000 2.444 57 Y HA 0.182 4.750 4.550 0.030 0.000 0.249 57 Y C 0.071 176.012 175.900 0.069 0.000 1.134 57 Y CA -2.249 55.883 58.100 0.052 0.000 1.261 57 Y CB -0.566 37.916 38.460 0.037 0.000 1.143 57 Y HN -0.359 7.927 8.280 0.010 0.000 0.523 58 Y N 2.098 122.070 120.300 -0.547 0.000 2.006 58 Y HA -0.509 3.760 4.550 -0.467 0.000 0.266 58 Y C 1.062 176.854 175.900 -0.181 0.000 1.133 58 Y CA 2.187 60.042 58.100 -0.409 0.000 1.098 58 Y CB 0.940 39.184 38.460 -0.361 0.000 0.969 58 Y HN -0.688 7.316 8.280 -0.381 0.047 0.482 59 A N -2.993 119.756 122.820 -0.118 0.000 1.283 59 A HA -0.570 3.662 4.320 -0.147 0.000 0.229 59 A C -0.170 177.175 177.584 -0.397 0.000 0.488 59 A CA 1.981 53.891 52.037 -0.212 0.000 1.094 59 A CB -2.081 16.824 19.000 -0.158 0.000 1.470 59 A HN 0.423 8.662 8.150 0.149 0.000 0.723 60 N N 3.482 121.872 118.700 -0.516 0.000 2.360 60 N HA -0.264 4.295 4.740 -0.303 0.000 0.292 60 N C -1.019 174.161 175.510 -0.550 0.000 1.330 60 N CA 0.982 53.754 53.050 -0.463 0.000 1.009 60 N CB -0.807 37.449 38.487 -0.385 0.000 1.419 60 N HN 0.099 8.144 8.380 -0.471 0.052 0.487 61 V N 2.637 122.393 119.914 -0.264 0.000 2.628 61 V HA 0.213 4.332 4.120 -0.003 0.000 0.306 61 V C 0.147 176.229 176.094 -0.020 0.000 1.045 61 V CA -1.390 60.885 62.300 -0.042 0.000 0.905 61 V CB 2.052 33.962 31.823 0.144 0.000 0.997 61 V HN -0.489 7.560 8.190 -0.235 0.000 0.436 62 S N 6.361 122.072 115.700 0.018 0.000 2.576 62 S HA 0.046 4.513 4.470 -0.006 0.000 0.276 62 S C 0.614 175.232 174.600 0.030 0.000 1.339 62 S CA -0.591 57.617 58.200 0.013 0.000 1.039 62 S CB 1.541 64.750 63.200 0.016 0.000 0.902 62 S HN 0.224 8.564 8.310 0.051 0.000 0.516 63 A N 5.877 128.714 122.820 0.028 0.000 2.030 63 A HA 0.078 4.435 4.320 0.063 0.000 0.215 63 A C 1.106 178.721 177.584 0.052 0.000 1.164 63 A CA 1.554 53.620 52.037 0.048 0.000 0.697 63 A CB 0.068 19.094 19.000 0.043 0.000 0.827 63 A HN 0.618 8.778 8.150 0.017 0.000 0.457 64 A N -0.973 121.869 122.820 0.036 0.000 1.865 64 A HA -0.332 4.013 4.320 0.042 0.000 0.217 64 A C 1.151 178.756 177.584 0.035 0.000 1.191 64 A CA 3.315 55.373 52.037 0.034 0.000 0.623 64 A CB -0.373 18.639 19.000 0.021 0.000 0.826 64 A HN -0.410 7.757 8.150 0.027 0.000 0.444 65 K N -2.291 118.121 120.400 0.022 0.000 2.519 65 K HA -0.226 4.098 4.320 0.006 0.000 0.196 65 K C 0.403 177.015 176.600 0.021 0.000 1.041 65 K CA 1.921 58.212 56.287 0.007 0.000 0.954 65 K CB -1.399 31.088 32.500 -0.021 0.000 0.774 65 K HN 0.120 8.381 8.250 0.018 0.000 0.480 66 C N -1.131 118.200 119.300 0.051 0.000 2.520 66 C HA -0.115 4.368 4.460 0.039 0.000 0.291 66 C C 1.307 176.379 174.990 0.136 0.000 1.364 66 C CA 3.336 62.408 59.018 0.090 0.000 1.781 66 C CB 1.746 29.559 27.740 0.121 0.000 2.171 66 C HN -0.313 7.740 8.230 0.054 0.210 0.516 67 Q N 0.931 120.804 119.800 0.122 0.000 2.084 67 Q HA -0.393 4.052 4.340 0.176 0.000 0.202 67 Q C 2.595 178.636 176.000 0.069 0.000 0.978 67 Q CA 3.502 59.377 55.803 0.120 0.000 0.844 67 Q CB -0.083 28.718 28.738 0.105 0.000 0.898 67 Q HN -0.184 8.148 8.270 0.103 0.000 0.426 68 E N -0.830 119.408 120.200 0.062 0.000 2.204 68 E HA -0.265 4.116 4.350 0.051 0.000 0.195 68 E C 1.915 178.551 176.600 0.060 0.000 0.990 68 E CA 2.709 59.141 56.400 0.053 0.000 0.821 68 E CB -0.808 28.914 29.700 0.038 0.000 0.750 68 E HN -0.072 8.326 8.360 0.063 0.000 0.477 69 F N 0.395 120.270 119.950 -0.126 0.000 2.146 69 F HA -0.247 4.240 4.527 -0.067 0.000 0.298 69 F C 1.538 177.133 175.800 -0.341 0.000 1.096 69 F CA 3.148 61.033 58.000 -0.192 0.000 1.275 69 F CB -0.189 38.635 39.000 -0.294 0.000 1.008 69 F HN -0.159 8.107 8.300 0.140 0.118 0.480 70 G N -2.586 105.872 108.800 -0.571 0.000 2.443 70 G HA2 -0.397 2.692 3.960 -1.451 0.000 0.219 70 G HA3 -0.397 3.176 3.960 -0.646 0.000 0.219 70 G C 1.008 175.827 174.900 -0.135 0.000 1.131 70 G CA 1.705 46.334 45.100 -0.786 0.000 0.775 70 G HN -0.003 8.026 8.290 -0.305 0.078 0.547 71 R N 2.476 122.957 120.500 -0.032 0.000 2.062 71 R HA -0.168 4.220 4.340 0.080 0.000 0.229 71 R C 1.483 177.834 176.300 0.084 0.000 1.128 71 R CA 1.451 57.585 56.100 0.057 0.000 0.960 71 R CB -0.409 29.930 30.300 0.065 0.000 0.855 71 R HN -0.557 7.565 8.270 -0.043 0.121 0.432 72 W N 1.420 122.637 121.300 -0.138 0.000 2.342 72 W HA -0.376 4.274 4.660 -0.016 0.000 0.297 72 W C 1.432 177.882 176.519 -0.116 0.000 1.213 72 W CA 4.190 61.461 57.345 -0.123 0.000 1.251 72 W CB -0.209 29.121 29.460 -0.217 0.000 1.136 72 W HN 0.295 8.458 8.180 0.150 0.107 0.526 73 Y N -0.511 119.551 120.300 -0.397 0.000 2.139 73 Y HA -0.673 3.503 4.550 -0.623 0.000 0.282 73 Y C 1.495 177.259 175.900 -0.227 0.000 1.179 73 Y CA 4.700 62.530 58.100 -0.449 0.000 1.161 73 Y CB -0.110 38.103 38.460 -0.412 0.000 0.970 73 Y HN 0.351 8.418 8.280 -0.163 0.115 0.511 74 K N -0.897 119.514 120.400 0.019 0.000 2.026 74 K HA -0.458 3.868 4.320 0.009 0.000 0.208 74 K C 2.070 178.609 176.600 -0.102 0.000 1.048 74 K CA 3.150 59.438 56.287 0.001 0.000 0.929 74 K CB -0.440 32.110 32.500 0.084 0.000 0.713 74 K HN -0.556 7.661 8.250 0.099 0.093 0.439 75 H N -0.103 118.847 119.070 -0.199 0.000 2.462 75 H HA -0.241 4.222 4.556 -0.155 0.000 0.292 75 H C 1.326 176.456 175.328 -0.331 0.000 1.049 75 H CA 2.808 58.728 56.048 -0.213 0.000 1.334 75 H CB 0.345 30.023 29.762 -0.140 0.000 1.404 75 H HN -0.759 7.526 8.280 0.009 0.000 0.544 76 F N -0.487 119.015 119.950 -0.747 0.000 2.118 76 F HA -0.189 3.857 4.527 -0.802 0.000 0.293 76 F C 0.741 176.166 175.800 -0.626 0.000 1.102 76 F CA 2.614 60.079 58.000 -0.892 0.000 1.247 76 F CB 0.948 39.072 39.000 -1.461 0.000 1.017 76 F HN 0.005 7.889 8.300 -0.484 0.125 0.475 77 K N -4.579 115.473 120.400 -0.581 0.000 2.284 77 K HA -0.002 3.940 4.320 -0.630 0.000 0.198 77 K C -0.487 175.889 176.600 -0.373 0.000 1.048 77 K CA 0.189 56.159 56.287 -0.527 0.000 0.987 77 K CB 1.437 33.638 32.500 -0.497 0.000 0.800 77 K HN -0.321 7.626 8.250 -0.506 0.000 0.486 78 K N -1.588 118.627 120.400 -0.308 0.000 3.244 78 K HA -0.276 4.053 4.320 -0.156 -0.103 0.270 78 K C 0.456 176.975 176.600 -0.136 0.000 1.016 78 K CA 0.576 56.743 56.287 -0.200 0.000 0.754 78 K CB -2.340 30.029 32.500 -0.219 0.000 1.326 78 K HN 0.001 7.955 8.250 -0.329 0.099 0.465 79 T N -2.970 111.523 114.554 -0.102 0.000 3.473 79 T HA -0.076 4.235 4.350 -0.066 0.000 0.247 79 T C -0.006 174.686 174.700 -0.014 0.000 1.010 79 T CA -0.570 61.502 62.100 -0.047 0.000 0.940 79 T CB -0.726 68.150 68.868 0.014 0.000 1.068 79 T HN 0.145 8.321 8.240 -0.106 0.000 0.604 80 K N 0.988 121.372 120.400 -0.027 0.000 1.857 80 K HA -0.455 3.853 4.320 -0.019 0.000 0.673 80 K C -1.934 174.672 176.600 0.009 0.000 2.567 80 K CA 1.160 57.440 56.287 -0.012 0.000 1.857 80 K CB 0.358 32.851 32.500 -0.010 0.000 2.792 80 K HN -0.480 7.629 8.250 -0.049 0.112 0.151 81 D N -1.053 119.354 120.400 0.010 0.000 4.669 81 D HA -0.233 4.417 4.640 0.018 0.000 0.240 81 D C -1.737 174.579 176.300 0.027 0.000 1.111 81 D CA 0.998 55.011 54.000 0.022 0.000 1.179 81 D CB -0.010 40.811 40.800 0.035 0.000 0.750 81 D HN -0.204 8.168 8.370 0.003 0.000 0.360 82 M N -0.398 119.214 119.600 0.021 0.000 2.073 82 M HA 0.329 4.829 4.480 0.033 0.000 0.261 82 M C -0.940 175.374 176.300 0.024 0.000 0.928 82 M CA -0.721 54.594 55.300 0.024 0.000 1.006 82 M CB 0.953 33.561 32.600 0.014 0.000 1.893 82 M HN -0.113 8.187 8.290 0.017 0.000 0.440 83 M N 0.000 119.618 119.600 0.030 0.000 2.572 83 M HA 0.000 4.498 4.480 0.030 0.000 0.227 83 M CA 0.000 55.316 55.300 0.026 0.000 0.988 83 M CB 0.000 32.614 32.600 0.023 0.000 1.302 83 M HN 0.000 8.312 8.290 0.037 0.000 0.411