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 1blv_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKDVKYYTLE EIQKHKDSKS TWVILHHKVY DLTKFLEEHP GGEEVLREQA DATA SEQUENCE GGDATENFED VGHSTDAREL SKTYIIGELH PDDRSKIAKP SETL 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 D HA 0.000 4.633 4.640 -0.012 0.000 0.175 1 D C 0.000 176.289 176.300 -0.018 0.000 2.045 1 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 1 D CB 0.000 40.788 40.800 -0.021 0.000 0.688 2 K N -1.092 119.292 120.400 -0.028 0.000 2.533 2 K HA 0.403 4.705 4.320 -0.029 0.000 0.284 2 K C -1.701 174.869 176.600 -0.049 0.000 1.025 2 K CA -0.280 55.983 56.287 -0.040 0.000 0.900 2 K CB 1.333 33.799 32.500 -0.056 0.000 1.519 2 K HN 0.009 8.241 8.250 -0.029 0.000 0.432 3 D N -0.509 119.851 120.400 -0.067 0.000 2.661 3 D HA 0.122 4.718 4.640 -0.074 0.000 0.228 3 D C -1.137 175.074 176.300 -0.148 0.000 1.210 3 D CA -0.409 53.543 54.000 -0.079 0.000 0.826 3 D CB 2.627 43.404 40.800 -0.039 0.000 1.542 3 D HN -0.139 8.187 8.370 -0.073 0.000 0.447 4 V N 0.756 120.533 119.914 -0.228 0.000 2.715 4 V HA -0.112 3.772 4.120 -0.393 0.000 0.299 4 V C 0.426 176.310 176.094 -0.350 0.000 1.054 4 V CA -0.106 61.936 62.300 -0.430 0.000 1.077 4 V CB 0.642 32.008 31.823 -0.762 0.000 0.972 4 V HN 0.242 8.318 8.190 -0.189 0.000 0.484 5 K N 7.345 127.539 120.400 -0.343 0.000 2.877 5 K HA 0.197 4.581 4.320 0.106 0.000 0.176 5 K C -1.140 175.462 176.600 0.003 0.000 1.075 5 K CA -1.067 55.170 56.287 -0.085 0.000 0.939 5 K CB 0.322 32.741 32.500 -0.134 0.000 1.237 5 K HN 0.303 8.278 8.250 -0.457 0.000 0.607 6 Y N 1.314 121.704 120.300 0.150 0.000 2.802 6 Y HA -0.198 4.707 4.550 0.073 -0.311 0.351 6 Y C 0.348 176.544 175.900 0.494 0.000 1.237 6 Y CA 0.614 58.828 58.100 0.190 0.000 1.599 6 Y CB -1.096 37.411 38.460 0.078 0.000 1.214 6 Y HN -0.137 8.184 8.280 0.068 0.000 0.520 7 Y N 4.968 125.431 120.300 0.271 0.000 2.468 7 Y HA 0.285 4.947 4.550 0.186 0.000 0.342 7 Y C -0.096 175.908 175.900 0.174 0.000 1.021 7 Y CA -2.107 56.115 58.100 0.203 0.000 1.079 7 Y CB 3.750 42.324 38.460 0.191 0.000 1.226 7 Y HN -0.052 8.468 8.280 0.400 0.000 0.460 8 T N 0.059 114.752 114.554 0.231 0.000 2.868 8 T HA -0.038 4.513 4.350 0.176 -0.096 0.292 8 T C 1.037 175.820 174.700 0.138 0.000 1.028 8 T CA -0.137 62.042 62.100 0.132 0.000 1.059 8 T CB 1.614 70.473 68.868 -0.015 0.000 0.991 8 T HN 0.069 8.384 8.240 0.124 0.000 0.531 9 L N 2.655 123.939 121.223 0.102 0.000 1.990 9 L HA -0.454 3.956 4.340 0.117 0.000 0.213 9 L C 1.815 178.735 176.870 0.083 0.000 1.072 9 L CA 4.726 59.622 54.840 0.093 0.000 0.755 9 L CB -0.154 41.942 42.059 0.061 0.000 0.889 9 L HN 0.781 9.517 8.230 0.086 -0.454 0.432 10 E N -1.527 118.702 120.200 0.049 0.000 2.065 10 E HA -0.455 3.914 4.350 0.032 0.000 0.201 10 E C 1.681 178.305 176.600 0.039 0.000 1.016 10 E CA 2.758 59.176 56.400 0.030 0.000 0.818 10 E CB -0.361 29.338 29.700 -0.001 0.000 0.749 10 E HN -0.020 8.360 8.360 0.034 0.000 0.453 11 E N -1.355 118.866 120.200 0.036 0.000 2.070 11 E HA -0.270 4.068 4.350 -0.019 0.000 0.197 11 E C 2.404 179.052 176.600 0.081 0.000 1.004 11 E CA 2.658 59.073 56.400 0.025 0.000 0.805 11 E CB 0.133 29.831 29.700 -0.003 0.000 0.744 11 E HN -0.699 7.679 8.360 0.030 0.000 0.451 12 I N -0.720 119.949 120.570 0.164 0.000 2.546 12 I HA -0.344 3.942 4.170 0.194 0.000 0.255 12 I C 1.745 178.005 176.117 0.239 0.000 1.163 12 I CA 3.108 64.553 61.300 0.242 0.000 1.457 12 I CB 0.005 38.192 38.000 0.312 0.000 1.092 12 I HN -0.436 7.876 8.210 0.174 0.003 0.434 13 Q N -2.759 117.127 119.800 0.144 0.000 2.515 13 Q HA -0.197 4.393 4.340 0.106 -0.187 0.212 13 Q C 0.793 176.843 176.000 0.084 0.000 0.970 13 Q CA 1.462 57.326 55.803 0.102 0.000 0.941 13 Q CB -0.654 28.124 28.738 0.067 0.000 0.998 13 Q HN -0.036 8.197 8.270 0.120 0.109 0.518 14 K N -2.654 117.805 120.400 0.098 0.000 2.020 14 K HA -0.010 4.334 4.320 0.040 0.000 0.206 14 K C 0.876 177.535 176.600 0.098 0.000 1.038 14 K CA 0.668 56.996 56.287 0.069 0.000 0.947 14 K CB 0.343 32.864 32.500 0.035 0.000 0.744 14 K HN -0.102 8.028 8.250 0.120 0.192 0.442 15 H N -1.552 117.477 119.070 -0.069 0.000 2.505 15 H HA 0.166 4.664 4.556 -0.098 0.000 0.355 15 H C -0.734 174.536 175.328 -0.097 0.000 1.179 15 H CA -0.605 55.372 56.048 -0.118 0.000 1.343 15 H CB 1.823 31.453 29.762 -0.220 0.000 1.501 15 H HN -0.558 7.915 8.280 0.322 0.000 0.569 16 K N -0.956 119.207 120.400 -0.396 0.000 3.074 16 K HA -0.037 4.122 4.320 -0.269 0.000 0.199 16 K C -1.478 174.988 176.600 -0.224 0.000 2.101 16 K CA 1.190 57.322 56.287 -0.258 0.000 1.479 16 K CB 1.962 34.395 32.500 -0.112 0.000 2.392 16 K HN 0.105 8.152 8.250 -0.339 0.000 0.591 17 D N -2.097 118.202 120.400 -0.167 0.000 2.507 17 D HA 0.009 4.593 4.640 -0.093 0.000 0.280 17 D C 0.035 176.268 176.300 -0.110 0.000 1.219 17 D CA 0.208 54.143 54.000 -0.109 0.000 1.085 17 D CB 0.697 41.456 40.800 -0.069 0.000 1.134 17 D HN -0.331 7.950 8.370 -0.148 0.000 0.583 18 S N -1.522 114.140 115.700 -0.064 0.000 3.783 18 S HA -0.300 4.153 4.470 -0.029 0.000 0.360 18 S C -1.105 173.471 174.600 -0.041 0.000 1.006 18 S CA 1.305 59.478 58.200 -0.045 0.000 1.115 18 S CB -0.905 62.270 63.200 -0.042 0.000 0.893 18 S HN 0.337 8.617 8.310 -0.051 0.000 0.475 19 K N -3.246 117.136 120.400 -0.030 0.000 3.096 19 K HA -0.300 4.026 4.320 0.011 0.000 0.266 19 K C -1.488 175.099 176.600 -0.020 0.000 1.043 19 K CA 1.232 57.517 56.287 -0.002 0.000 0.758 19 K CB -1.808 30.708 32.500 0.026 0.000 1.260 19 K HN 0.392 8.622 8.250 -0.033 0.000 0.481 20 S N -3.553 112.076 115.700 -0.119 0.000 2.413 20 S HA 0.217 4.624 4.470 -0.105 0.000 0.170 20 S C -0.830 173.465 174.600 -0.509 0.000 1.294 20 S CA -0.030 58.007 58.200 -0.272 0.000 1.201 20 S CB 1.248 64.281 63.200 -0.279 0.000 1.328 20 S HN -0.198 7.895 8.310 -0.143 0.131 0.418 21 T N 7.639 122.095 114.554 -0.164 0.000 3.145 21 T HA 0.219 4.426 4.350 -0.240 0.000 0.362 21 T C -1.727 173.102 174.700 0.215 0.000 1.340 21 T CA -0.217 61.829 62.100 -0.091 0.000 1.069 21 T CB 0.408 69.262 68.868 -0.024 0.000 1.129 21 T HN 0.765 9.030 8.240 0.042 0.000 0.585 22 W N 5.943 127.229 121.300 -0.024 0.000 2.438 22 W HA 0.570 5.489 4.660 0.099 -0.199 0.324 22 W C -0.613 175.957 176.519 0.085 0.000 1.119 22 W CA -2.849 54.577 57.345 0.135 0.000 1.221 22 W CB 1.183 30.826 29.460 0.306 0.000 1.253 22 W HN 0.044 8.165 8.180 -0.099 0.000 0.555 23 V N -5.668 114.411 119.914 0.274 0.000 3.001 23 V HA 0.395 4.597 4.120 0.137 0.000 0.314 23 V C -0.978 175.186 176.094 0.117 0.000 1.099 23 V CA -2.466 59.924 62.300 0.150 0.000 0.989 23 V CB 2.846 34.707 31.823 0.064 0.000 1.040 23 V HN 0.836 9.079 8.190 0.266 0.106 0.434 24 I N 2.832 123.454 120.570 0.086 0.000 2.417 24 I HA 0.262 4.664 4.170 0.019 -0.222 0.283 24 I C -0.913 175.254 176.117 0.084 0.000 1.121 24 I CA -1.169 60.173 61.300 0.069 0.000 1.211 24 I CB -0.425 37.624 38.000 0.080 0.000 1.492 24 I HN 0.487 8.744 8.210 0.078 0.000 0.522 25 L N 1.737 123.031 121.223 0.119 0.000 2.397 25 L HA 0.126 4.466 4.340 -0.000 0.000 0.271 25 L C 0.313 177.334 176.870 0.251 0.000 1.148 25 L CA -0.481 54.397 54.840 0.065 0.000 0.825 25 L CB 0.272 42.166 42.059 -0.274 0.000 1.117 25 L HN -0.376 8.012 8.230 0.264 0.000 0.456 26 H N 0.465 119.516 119.070 -0.031 0.000 2.355 26 H HA -0.363 3.864 4.556 -0.549 0.000 0.324 26 H C -0.659 174.533 175.328 -0.226 0.000 1.015 26 H CA 1.318 57.219 56.048 -0.246 0.000 1.101 26 H CB -2.066 27.631 29.762 -0.108 0.000 1.555 26 H HN 0.790 9.250 8.280 0.299 0.000 0.386 27 H N -8.499 110.612 119.070 0.068 0.000 2.756 27 H HA -0.420 4.130 4.556 -0.010 0.000 0.315 27 H C -1.052 174.235 175.328 -0.069 0.000 1.210 27 H CA 0.631 56.679 56.048 -0.000 0.000 1.150 27 H CB -1.987 27.776 29.762 0.000 0.000 1.463 27 H HN 0.399 8.796 8.280 0.215 0.012 0.427 28 K N -3.342 116.977 120.400 -0.135 0.000 2.557 28 K HA 0.271 4.439 4.320 -0.252 0.000 0.257 28 K C -1.971 174.192 176.600 -0.729 0.000 0.933 28 K CA -0.972 55.035 56.287 -0.467 0.000 0.820 28 K CB 4.488 36.583 32.500 -0.676 0.000 1.330 28 K HN -0.739 7.452 8.250 -0.097 0.000 0.432 29 V N 5.040 124.652 119.914 -0.504 0.000 2.390 29 V HA 0.025 4.201 4.120 -0.195 -0.172 0.260 29 V C -0.629 175.147 176.094 -0.530 0.000 1.043 29 V CA 0.843 62.917 62.300 -0.376 0.000 1.047 29 V CB -0.831 30.831 31.823 -0.268 0.000 1.066 29 V HN 0.453 8.403 8.190 -0.360 0.024 0.481 30 Y N 8.082 128.313 120.300 -0.115 0.000 2.331 30 Y HA 0.252 4.892 4.550 -0.144 -0.177 0.338 30 Y C -0.991 174.835 175.900 -0.123 0.000 0.976 30 Y CA -2.355 55.681 58.100 -0.107 0.000 1.137 30 Y CB 1.487 39.922 38.460 -0.041 0.000 1.172 30 Y HN 0.957 9.178 8.280 -0.098 0.000 0.478 31 D N 3.342 123.707 120.400 -0.058 0.000 2.343 31 D HA 0.065 4.748 4.640 0.071 0.000 0.255 31 D C -0.457 175.951 176.300 0.180 0.000 1.187 31 D CA 0.454 54.447 54.000 -0.011 0.000 0.875 31 D CB 0.889 41.624 40.800 -0.108 0.000 1.136 31 D HN 0.274 8.625 8.370 -0.032 0.000 0.469 32 L N 4.637 125.975 121.223 0.192 0.000 2.463 32 L HA 0.224 4.514 4.340 -0.083 0.000 0.219 32 L C 1.605 178.561 176.870 0.143 0.000 1.088 32 L CA 0.582 55.459 54.840 0.062 0.000 0.849 32 L CB 0.554 42.603 42.059 -0.016 0.000 1.012 32 L HN 0.950 9.267 8.230 0.325 0.108 0.468 33 T N 3.257 117.939 114.554 0.213 0.000 2.684 33 T HA -0.524 3.899 4.350 0.122 0.000 0.267 33 T C 1.623 176.436 174.700 0.188 0.000 1.032 33 T CA 4.705 66.917 62.100 0.186 0.000 1.155 33 T CB -0.492 68.519 68.868 0.239 0.000 0.857 33 T HN -0.397 8.027 8.240 0.306 0.000 0.457 34 K N -0.223 120.317 120.400 0.234 0.000 1.991 34 K HA -0.301 4.143 4.320 0.207 0.000 0.212 34 K C 2.515 179.301 176.600 0.310 0.000 1.049 34 K CA 3.046 59.488 56.287 0.257 0.000 0.932 34 K CB -0.238 32.443 32.500 0.301 0.000 0.717 34 K HN 0.282 9.127 8.250 0.258 -0.440 0.441 35 F N 0.343 120.315 119.950 0.036 0.000 2.365 35 F HA -0.130 4.430 4.527 0.055 0.000 0.300 35 F C 2.207 178.008 175.800 0.002 0.000 1.090 35 F CA 0.363 58.346 58.000 -0.029 0.000 1.408 35 F CB -0.645 38.175 39.000 -0.300 0.000 1.060 35 F HN -0.365 8.047 8.300 0.322 0.081 0.534 36 L N -2.344 118.938 121.223 0.098 0.000 2.197 36 L HA -0.364 3.977 4.340 0.001 0.000 0.215 36 L C 0.051 176.942 176.870 0.034 0.000 1.095 36 L CA 3.132 57.995 54.840 0.038 0.000 0.764 36 L CB -0.203 41.882 42.059 0.043 0.000 0.897 36 L HN 0.336 8.430 8.230 0.136 0.218 0.436 37 E N -4.270 115.968 120.200 0.063 0.000 2.815 37 E HA 0.045 4.410 4.350 0.024 0.000 0.211 37 E C -0.680 175.946 176.600 0.044 0.000 1.004 37 E CA 0.029 56.458 56.400 0.048 0.000 1.173 37 E CB 0.168 29.905 29.700 0.063 0.000 1.163 37 E HN -0.573 7.715 8.360 0.109 0.138 0.449 38 E N -1.618 118.572 120.200 -0.018 0.000 2.714 38 E HA 0.068 4.400 4.350 -0.031 0.000 0.240 38 E C -1.162 175.229 176.600 -0.348 0.000 1.102 38 E CA 0.766 57.118 56.400 -0.080 0.000 1.758 38 E CB 2.722 32.501 29.700 0.132 0.000 2.849 38 E HN 0.064 8.247 8.360 -0.048 0.148 1.071 39 H N 4.138 122.691 119.070 -0.861 0.000 3.140 39 H HA -0.113 3.383 4.556 -1.766 0.000 0.316 39 H C -1.948 173.104 175.328 -0.460 0.000 0.986 39 H CA -0.304 55.084 56.048 -1.100 0.000 1.397 39 H CB 0.589 29.804 29.762 -0.911 0.000 1.377 39 H HN -0.009 7.808 8.280 -0.556 0.130 0.585 40 P HA 0.063 4.301 4.420 -0.304 0.000 0.275 40 P C -0.128 176.851 177.300 -0.535 0.000 1.227 40 P CA 0.151 62.961 63.100 -0.483 0.000 0.781 40 P CB 0.756 32.242 31.700 -0.357 0.000 0.906 41 G N 2.083 110.737 108.800 -0.244 0.000 3.400 41 G HA2 -0.224 3.679 3.960 -0.094 0.000 0.209 41 G HA3 -0.224 3.665 3.960 -0.119 0.000 0.209 41 G C -1.214 173.670 174.900 -0.027 0.000 1.411 41 G CA -0.490 44.537 45.100 -0.122 0.000 0.917 41 G HN 0.457 8.636 8.290 -0.185 0.000 0.570 42 G N -0.190 108.645 108.800 0.058 0.000 2.355 42 G HA2 0.006 3.985 3.960 0.032 0.000 0.296 42 G HA3 0.006 4.001 3.960 0.059 0.000 0.296 42 G C -1.780 173.212 174.900 0.152 0.000 1.507 42 G CA 0.202 45.350 45.100 0.080 0.000 0.823 42 G HN -0.873 7.437 8.290 0.117 0.050 0.569 43 E N 0.894 121.128 120.200 0.056 0.000 2.290 43 E HA -0.202 4.134 4.350 -0.022 0.000 0.197 43 E C 1.198 177.793 176.600 -0.008 0.000 0.948 43 E CA 0.973 57.378 56.400 0.009 0.000 0.895 43 E CB 0.377 30.078 29.700 0.002 0.000 0.865 43 E HN 0.413 8.793 8.360 0.033 0.000 0.486 44 E N 0.886 121.089 120.200 0.005 0.000 2.070 44 E HA -0.412 3.934 4.350 -0.007 0.000 0.197 44 E C 1.506 178.105 176.600 -0.003 0.000 1.004 44 E CA 3.697 60.097 56.400 -0.000 0.000 0.805 44 E CB -0.281 29.423 29.700 0.006 0.000 0.744 44 E HN 0.227 8.595 8.360 0.013 0.000 0.451 45 V N -3.875 116.046 119.914 0.012 0.000 2.392 45 V HA -0.245 4.079 4.120 0.016 -0.194 0.249 45 V C 1.430 177.512 176.094 -0.020 0.000 1.059 45 V CA 3.377 65.686 62.300 0.015 0.000 1.051 45 V CB -0.750 31.107 31.823 0.056 0.000 0.658 45 V HN 0.021 8.227 8.190 0.027 0.000 0.455 46 L N -0.670 120.513 121.223 -0.066 0.000 2.017 46 L HA -0.385 3.876 4.340 -0.131 0.000 0.208 46 L C 2.148 178.978 176.870 -0.066 0.000 1.073 46 L CA 2.675 57.446 54.840 -0.115 0.000 0.745 46 L CB -0.820 41.128 42.059 -0.185 0.000 0.894 46 L HN -0.550 7.487 8.230 -0.055 0.159 0.432 47 R N -1.628 118.843 120.500 -0.049 0.000 2.115 47 R HA -0.299 4.008 4.340 -0.054 0.000 0.230 47 R C 1.413 177.691 176.300 -0.037 0.000 1.111 47 R CA 2.082 58.155 56.100 -0.045 0.000 0.976 47 R CB -0.379 29.898 30.300 -0.039 0.000 0.870 47 R HN -0.033 8.210 8.270 -0.046 0.000 0.445 48 E N -2.230 117.956 120.200 -0.024 0.000 2.048 48 E HA -0.359 3.983 4.350 -0.014 0.000 0.202 48 E C 1.656 178.248 176.600 -0.014 0.000 1.021 48 E CA 2.720 59.111 56.400 -0.014 0.000 0.825 48 E CB 0.024 29.723 29.700 -0.002 0.000 0.756 48 E HN -0.048 8.300 8.360 -0.021 0.000 0.454 49 Q N -3.416 116.377 119.800 -0.012 0.000 1.984 49 Q HA -0.126 4.215 4.340 0.001 0.000 0.196 49 Q C 1.231 177.223 176.000 -0.013 0.000 0.975 49 Q CA 0.683 56.482 55.803 -0.006 0.000 0.827 49 Q CB 0.262 29.000 28.738 -0.001 0.000 0.894 49 Q HN -0.330 7.931 8.270 -0.015 0.000 0.438 50 A N -2.319 120.488 122.820 -0.022 0.000 5.391 50 A HA -0.340 3.971 4.320 -0.015 0.000 0.315 50 A C 0.693 178.285 177.584 0.013 0.000 1.874 50 A CA 1.276 53.297 52.037 -0.027 0.000 0.714 50 A CB -1.724 17.228 19.000 -0.081 0.000 1.335 50 A HN -0.519 7.614 8.150 -0.027 0.000 0.382 51 G N 0.907 109.710 108.800 0.005 0.000 2.789 51 G HA2 -0.155 3.986 3.960 0.138 0.000 0.281 51 G HA3 -0.155 4.157 3.960 0.091 -0.298 0.281 51 G C -0.728 174.207 174.900 0.059 0.000 0.708 51 G CA 0.115 45.261 45.100 0.077 0.000 2.067 51 G HN 0.439 8.688 8.290 -0.068 0.000 0.554 52 G N 1.329 110.163 108.800 0.055 0.000 3.226 52 G HA2 0.123 4.110 3.960 0.046 0.000 0.175 52 G HA3 0.123 4.102 3.960 0.032 0.000 0.175 52 G C -2.631 172.299 174.900 0.050 0.000 1.509 52 G CA 0.565 45.692 45.100 0.045 0.000 1.046 52 G HN 0.046 8.320 8.290 0.059 0.051 0.768 53 D N 1.592 122.016 120.400 0.041 0.000 3.250 53 D HA 0.022 4.692 4.640 0.050 0.000 0.252 53 D C -0.884 175.435 176.300 0.032 0.000 1.342 53 D CA 0.198 54.224 54.000 0.044 0.000 0.807 53 D CB 0.134 40.965 40.800 0.051 0.000 1.449 53 D HN -0.148 8.242 8.370 0.032 0.000 0.610 54 A N 2.503 125.325 122.820 0.003 0.000 2.958 54 A HA 0.152 4.483 4.320 0.018 0.000 0.247 54 A C -0.329 177.227 177.584 -0.047 0.000 1.679 54 A CA 0.314 52.340 52.037 -0.018 0.000 1.345 54 A CB -1.526 17.441 19.000 -0.055 0.000 1.013 54 A HN 0.578 8.729 8.150 0.002 0.000 0.641 55 T N 1.444 116.018 114.554 0.033 0.000 3.031 55 T HA -0.050 4.299 4.350 -0.003 0.000 0.236 55 T C 1.163 176.008 174.700 0.243 0.000 1.005 55 T CA 2.655 64.820 62.100 0.107 0.000 1.230 55 T CB 0.859 69.807 68.868 0.133 0.000 0.913 55 T HN 0.046 8.223 8.240 0.052 0.095 0.419 56 E N 2.448 122.750 120.200 0.170 0.000 2.049 56 E HA -0.510 3.945 4.350 0.176 0.000 0.198 56 E C 1.837 178.537 176.600 0.166 0.000 1.007 56 E CA 3.847 60.342 56.400 0.158 0.000 0.809 56 E CB -0.341 29.422 29.700 0.106 0.000 0.749 56 E HN 0.223 8.658 8.360 0.126 0.000 0.450 57 N N -1.531 117.256 118.700 0.145 0.000 2.069 57 N HA -0.299 4.506 4.740 0.108 0.000 0.191 57 N C 1.495 177.115 175.510 0.184 0.000 1.031 57 N CA 3.073 56.203 53.050 0.133 0.000 0.852 57 N CB -0.747 37.801 38.487 0.102 0.000 1.018 57 N HN 0.283 8.737 8.380 0.124 0.000 0.423 58 F N 0.306 120.251 119.950 -0.007 0.000 2.120 58 F HA -0.326 4.122 4.527 -0.132 0.000 0.300 58 F C 1.398 177.236 175.800 0.064 0.000 1.095 58 F CA 3.324 61.267 58.000 -0.094 0.000 1.249 58 F CB 0.144 39.008 39.000 -0.225 0.000 0.995 58 F HN -0.165 8.239 8.300 0.297 0.074 0.480 59 E N -0.823 119.488 120.200 0.186 0.000 2.112 59 E HA -0.308 3.917 4.350 -0.209 0.000 0.190 59 E C 2.600 179.218 176.600 0.031 0.000 0.979 59 E CA 2.769 59.188 56.400 0.031 0.000 0.814 59 E CB -0.311 29.502 29.700 0.188 0.000 0.762 59 E HN -0.077 8.356 8.360 0.342 0.133 0.460 60 D N 1.351 121.798 120.400 0.078 0.000 2.116 60 D HA -0.267 4.401 4.640 0.048 0.000 0.193 60 D C 1.888 178.213 176.300 0.041 0.000 0.998 60 D CA 3.096 57.132 54.000 0.059 0.000 0.836 60 D CB 0.015 40.858 40.800 0.072 0.000 0.951 60 D HN 0.143 8.477 8.370 0.120 0.108 0.449 61 V N -2.169 117.787 119.914 0.070 0.000 2.720 61 V HA -0.214 3.926 4.120 0.034 0.000 0.256 61 V C 0.649 176.726 176.094 -0.029 0.000 1.082 61 V CA 1.721 64.057 62.300 0.060 0.000 1.101 61 V CB 0.343 32.268 31.823 0.170 0.000 0.693 61 V HN -0.394 7.859 8.190 0.104 0.000 0.479 62 G N -2.280 106.486 108.800 -0.058 0.000 2.173 62 G HA2 -0.281 3.689 3.960 -0.095 0.000 0.174 62 G HA3 -0.281 3.605 3.960 -0.123 0.000 0.174 62 G C -0.724 174.030 174.900 -0.243 0.000 1.025 62 G CA -0.443 44.580 45.100 -0.129 0.000 0.706 62 G HN -0.347 7.726 8.290 -0.027 0.200 0.499 63 H N 1.801 120.565 119.070 -0.511 0.000 3.195 63 H HA -0.042 4.258 4.556 -0.427 0.000 0.241 63 H C -1.332 173.678 175.328 -0.530 0.000 1.823 63 H CA 0.701 56.315 56.048 -0.723 0.000 1.466 63 H CB -2.011 26.680 29.762 -1.784 0.000 1.819 63 H HN -0.438 7.699 8.280 -0.239 0.000 0.575 64 S N 0.760 116.349 115.700 -0.185 0.000 2.753 64 S HA 0.173 4.590 4.470 -0.089 0.000 0.302 64 S C 0.093 174.652 174.600 -0.069 0.000 1.104 64 S CA -1.080 57.059 58.200 -0.101 0.000 0.968 64 S CB 1.026 64.185 63.200 -0.069 0.000 1.278 64 S HN -0.051 8.098 8.310 -0.191 0.046 0.549 65 T N 0.077 114.606 114.554 -0.042 0.000 11.211 65 T HA -0.469 3.868 4.350 -0.021 0.000 0.581 65 T C -0.004 174.686 174.700 -0.015 0.000 1.288 65 T CA 1.966 64.049 62.100 -0.029 0.000 3.104 65 T CB -1.504 67.341 68.868 -0.039 0.000 2.594 65 T HN 0.174 8.392 8.240 -0.036 0.000 0.303 66 D N 1.663 122.057 120.400 -0.011 0.000 2.355 66 D HA -0.494 4.150 4.640 0.007 0.000 0.192 66 D C 1.840 178.163 176.300 0.039 0.000 1.014 66 D CA 3.677 57.682 54.000 0.008 0.000 0.862 66 D CB -0.264 40.540 40.800 0.006 0.000 0.986 66 D HN 0.199 8.557 8.370 -0.019 0.000 0.456 67 A N -1.046 121.808 122.820 0.057 0.000 1.917 67 A HA -0.312 4.135 4.320 0.212 0.000 0.219 67 A C 2.612 180.290 177.584 0.157 0.000 1.182 67 A CA 3.045 55.175 52.037 0.154 0.000 0.633 67 A CB -0.803 18.296 19.000 0.165 0.000 0.819 67 A HN 0.147 8.305 8.150 0.013 0.000 0.448 68 R N -1.239 119.314 120.500 0.087 0.000 2.083 68 R HA -0.263 4.171 4.340 0.157 0.000 0.237 68 R C 2.789 179.089 176.300 0.001 0.000 1.137 68 R CA 2.498 58.634 56.100 0.061 0.000 0.951 68 R CB -0.650 29.646 30.300 -0.007 0.000 0.851 68 R HN -0.306 7.886 8.270 0.035 0.099 0.434 69 E N -0.667 119.532 120.200 -0.002 0.000 2.028 69 E HA -0.348 3.985 4.350 -0.028 0.000 0.191 69 E C 2.641 179.211 176.600 -0.051 0.000 0.988 69 E CA 2.848 59.234 56.400 -0.024 0.000 0.799 69 E CB -0.165 29.526 29.700 -0.015 0.000 0.755 69 E HN -0.458 7.826 8.360 0.008 0.081 0.447 70 L N -0.792 120.420 121.223 -0.018 0.000 2.129 70 L HA -0.329 3.941 4.340 -0.116 0.000 0.212 70 L C 2.630 179.444 176.870 -0.093 0.000 1.087 70 L CA 2.979 57.796 54.840 -0.038 0.000 0.757 70 L CB -1.261 40.855 42.059 0.095 0.000 0.896 70 L HN 0.569 8.811 8.230 0.020 0.000 0.434 71 S N 0.122 115.783 115.700 -0.065 0.000 2.372 71 S HA -0.388 4.018 4.470 -0.106 0.000 0.227 71 S C 2.003 176.256 174.600 -0.578 0.000 1.044 71 S CA 3.885 61.892 58.200 -0.323 0.000 1.050 71 S CB -0.734 62.181 63.200 -0.474 0.000 0.901 71 S HN 0.391 8.495 8.310 0.003 0.208 0.447 72 K N 0.929 121.145 120.400 -0.307 0.000 2.280 72 K HA -0.214 4.194 4.320 0.147 0.000 0.202 72 K C 2.420 178.933 176.600 -0.145 0.000 1.047 72 K CA 2.669 58.906 56.287 -0.083 0.000 0.942 72 K CB -0.225 32.264 32.500 -0.019 0.000 0.739 72 K HN -0.129 7.872 8.250 -0.205 0.126 0.457 73 T N 0.723 115.061 114.554 -0.361 0.000 2.995 73 T HA -0.208 3.948 4.350 -0.323 0.000 0.269 73 T C 0.473 174.731 174.700 -0.737 0.000 1.091 73 T CA 2.524 64.316 62.100 -0.513 0.000 1.128 73 T CB 0.209 68.741 68.868 -0.559 0.000 0.891 73 T HN -0.033 7.784 8.240 -0.394 0.186 0.492 74 Y N -3.233 116.966 120.300 -0.167 0.000 2.553 74 Y HA -0.038 4.418 4.550 -0.157 0.000 0.303 74 Y C -0.332 175.582 175.900 0.024 0.000 1.194 74 Y CA -0.445 57.588 58.100 -0.111 0.000 1.305 74 Y CB -0.768 37.594 38.460 -0.163 0.000 1.045 74 Y HN -0.558 7.137 8.280 -0.726 0.149 0.514 75 I N 0.897 121.485 120.570 0.031 0.000 2.671 75 I HA -0.259 4.035 4.170 -0.069 -0.165 0.285 75 I C 0.197 176.191 176.117 -0.205 0.000 1.148 75 I CA 0.857 62.126 61.300 -0.053 0.000 1.386 75 I CB -0.113 37.872 38.000 -0.026 0.000 1.406 75 I HN -0.899 7.090 8.210 -0.056 0.188 0.540 76 I N 4.777 125.144 120.570 -0.337 0.000 3.445 76 I HA 0.223 4.210 4.170 -0.305 0.000 0.288 76 I C -0.151 175.698 176.117 -0.447 0.000 1.198 76 I CA -0.309 60.741 61.300 -0.417 0.000 1.417 76 I CB 0.972 38.603 38.000 -0.616 0.000 1.205 76 I HN -0.470 7.507 8.210 -0.389 0.000 0.448 77 G N -4.002 104.502 108.800 -0.494 0.000 3.193 77 G HA2 0.139 3.866 3.960 -0.459 0.000 0.183 77 G HA3 0.139 3.908 3.960 -0.515 -0.118 0.183 77 G C -1.715 172.982 174.900 -0.338 0.000 1.254 77 G CA 0.095 44.919 45.100 -0.460 0.000 0.898 77 G HN -0.560 7.412 8.290 -0.531 0.000 0.816 78 E N -1.857 118.177 120.200 -0.278 0.000 9.216 78 E HA -0.489 3.784 4.350 -0.244 -0.070 0.459 78 E C -1.393 175.222 176.600 0.024 0.000 1.406 78 E CA 0.545 56.869 56.400 -0.126 0.000 2.442 78 E CB -0.873 28.842 29.700 0.025 0.000 1.033 78 E HN -0.803 7.337 8.360 -0.367 0.000 0.376 79 L N -1.190 120.066 121.223 0.055 0.000 2.482 79 L HA -0.087 4.477 4.340 0.137 -0.142 0.273 79 L C 0.876 177.872 176.870 0.209 0.000 1.228 79 L CA 0.107 55.022 54.840 0.124 0.000 0.827 79 L CB 0.671 42.772 42.059 0.070 0.000 1.099 79 L HN 0.301 8.534 8.230 0.006 0.000 0.494 80 H N 2.970 122.111 119.070 0.118 0.000 3.094 80 H HA -0.024 4.560 4.556 0.048 0.000 0.320 80 H C -0.185 175.086 175.328 -0.095 0.000 1.000 80 H CA 0.033 56.097 56.048 0.026 0.000 1.413 80 H CB 1.960 31.742 29.762 0.033 0.000 1.405 80 H HN -0.004 8.384 8.280 0.314 0.080 0.586 81 P HA -0.240 4.006 4.420 -0.289 0.000 0.221 81 P C 0.786 177.961 177.300 -0.208 0.000 1.145 81 P CA 2.084 64.934 63.100 -0.417 0.000 0.795 81 P CB 0.168 31.518 31.700 -0.583 0.000 0.775 82 D N -0.575 119.760 120.400 -0.107 0.000 2.096 82 D HA -0.317 4.317 4.640 -0.011 0.000 0.200 82 D C 2.198 178.509 176.300 0.019 0.000 0.980 82 D CA 2.900 56.924 54.000 0.039 0.000 0.860 82 D CB -0.250 40.689 40.800 0.233 0.000 1.005 82 D HN -0.722 7.496 8.370 -0.174 0.047 0.449 83 D N -0.085 120.349 120.400 0.057 0.000 2.204 83 D HA -0.371 4.272 4.640 0.005 0.000 0.189 83 D C 2.547 178.834 176.300 -0.023 0.000 1.006 83 D CA 3.018 57.029 54.000 0.019 0.000 0.855 83 D CB -0.397 40.430 40.800 0.045 0.000 0.946 83 D HN 0.229 8.676 8.370 0.129 0.000 0.448 84 R N -1.728 118.758 120.500 -0.023 0.000 2.127 84 R HA -0.331 3.981 4.340 -0.047 0.000 0.238 84 R C 2.382 178.649 176.300 -0.055 0.000 1.134 84 R CA 2.757 58.833 56.100 -0.040 0.000 0.975 84 R CB -0.428 29.854 30.300 -0.030 0.000 0.865 84 R HN -0.167 8.103 8.270 -0.001 -0.000 0.447 85 S N -1.244 114.422 115.700 -0.057 0.000 2.402 85 S HA -0.170 4.271 4.470 -0.048 0.000 0.229 85 S C 0.821 175.391 174.600 -0.050 0.000 1.021 85 S CA 2.632 60.801 58.200 -0.052 0.000 0.974 85 S CB 0.036 63.204 63.200 -0.054 0.000 0.800 85 S HN -0.219 7.924 8.310 -0.058 0.132 0.484 86 K N -0.590 119.778 120.400 -0.054 0.000 2.493 86 K HA -0.010 4.280 4.320 -0.051 0.000 0.207 86 K C -0.635 175.910 176.600 -0.093 0.000 1.033 86 K CA -1.296 54.957 56.287 -0.057 0.000 1.161 86 K CB 0.527 33.003 32.500 -0.041 0.000 0.873 86 K HN -0.472 7.609 8.250 -0.050 0.139 0.491 87 I N 2.876 123.363 120.570 -0.138 0.000 2.680 87 I HA -0.274 3.754 4.170 -0.237 0.000 0.286 87 I C -0.852 175.112 176.117 -0.254 0.000 1.144 87 I CA -1.161 59.976 61.300 -0.271 0.000 1.370 87 I CB -1.079 36.651 38.000 -0.451 0.000 1.420 87 I HN -0.815 7.147 8.210 -0.113 0.181 0.540 88 A N 8.218 130.923 122.820 -0.191 0.000 2.445 88 A HA -0.054 4.216 4.320 -0.084 0.000 0.242 88 A C -0.922 176.594 177.584 -0.113 0.000 1.075 88 A CA -0.297 51.672 52.037 -0.114 0.000 0.777 88 A CB 0.679 19.637 19.000 -0.070 0.000 1.013 88 A HN -0.139 7.907 8.150 -0.174 0.000 0.493 89 K N 2.947 123.323 120.400 -0.040 0.000 2.402 89 K HA -0.063 4.288 4.320 0.052 0.000 0.279 89 K C -0.686 175.931 176.600 0.027 0.000 1.082 89 K CA -1.163 55.133 56.287 0.015 0.000 1.080 89 K CB -0.058 32.454 32.500 0.020 0.000 0.899 89 K HN 0.146 8.377 8.250 -0.032 0.000 0.469 90 P HA 0.014 4.464 4.420 0.049 0.000 0.206 90 P C -0.575 176.751 177.300 0.044 0.000 1.209 90 P CA 0.529 63.672 63.100 0.073 0.000 0.923 90 P CB 0.721 32.502 31.700 0.136 0.000 0.761 91 S N -2.390 113.333 115.700 0.039 0.000 2.715 91 S HA 0.010 4.501 4.470 0.035 0.000 0.290 91 S C -2.128 172.495 174.600 0.039 0.000 1.008 91 S CA -0.277 57.946 58.200 0.039 0.000 0.850 91 S CB 1.033 64.260 63.200 0.045 0.000 1.059 91 S HN -0.543 7.784 8.310 0.028 0.000 0.455 92 E N 1.316 121.545 120.200 0.048 0.000 6.839 92 E HA -0.253 4.134 4.350 0.062 0.000 0.448 92 E C -1.368 175.293 176.600 0.101 0.000 0.321 92 E CA 1.306 57.745 56.400 0.066 0.000 0.792 92 E CB -0.136 29.598 29.700 0.057 0.000 0.879 92 E HN 0.401 8.787 8.360 0.043 0.000 0.364 93 T N 1.283 115.908 114.554 0.118 0.000 3.868 93 T HA 0.051 4.447 4.350 0.077 0.000 0.334 93 T C -0.302 174.443 174.700 0.076 0.000 0.878 93 T CA 0.644 62.794 62.100 0.083 0.000 1.165 93 T CB 0.909 69.814 68.868 0.062 0.000 1.025 93 T HN 0.436 9.075 8.240 0.160 -0.303 0.578 94 L N 0.000 121.267 121.223 0.073 0.000 2.949 94 L HA 0.000 4.357 4.340 0.029 0.000 0.249 94 L CA 0.000 54.862 54.840 0.037 0.000 0.813 94 L CB 0.000 42.076 42.059 0.029 0.000 0.961 94 L HN 0.000 8.370 8.230 0.094 -0.083 0.502