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 1b5b_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 4.649 4.640 0.016 0.000 0.175 1 D C 0.000 176.338 176.300 0.064 0.000 2.045 1 D CA 0.000 54.019 54.000 0.031 0.000 0.868 1 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 2 K N -0.362 120.054 120.400 0.026 0.000 2.316 2 K HA 0.277 4.651 4.320 0.090 0.000 0.234 2 K C -0.503 176.096 176.600 -0.002 0.000 1.054 2 K CA -0.455 55.855 56.287 0.037 0.000 0.879 2 K CB 2.313 34.826 32.500 0.022 0.000 1.252 2 K HN -0.149 8.102 8.250 0.003 0.000 0.471 3 D N -4.910 115.492 120.400 0.003 0.000 3.671 3 D HA -0.443 4.190 4.640 -0.012 0.000 0.204 3 D C -0.302 175.958 176.300 -0.067 0.000 1.267 3 D CA 2.064 56.049 54.000 -0.025 0.000 2.305 3 D CB -1.107 39.672 40.800 -0.036 0.000 1.237 3 D HN 0.272 8.656 8.370 0.024 0.000 0.443 4 V N 4.101 123.939 119.914 -0.127 0.000 3.239 4 V HA -0.292 3.689 4.120 -0.232 0.000 0.297 4 V C -0.774 175.124 176.094 -0.327 0.000 1.206 4 V CA 0.958 63.097 62.300 -0.269 0.000 1.325 4 V CB 0.529 32.120 31.823 -0.387 0.000 0.981 4 V HN -0.039 8.008 8.190 -0.109 0.078 0.513 5 K N 5.450 125.559 120.400 -0.484 0.000 2.207 5 K HA 0.232 4.417 4.320 -0.225 0.000 0.255 5 K C -1.423 174.616 176.600 -0.934 0.000 0.941 5 K CA -1.632 54.344 56.287 -0.518 0.000 0.825 5 K CB 2.314 34.570 32.500 -0.407 0.000 1.119 5 K HN 0.285 8.230 8.250 -0.509 0.000 0.430 6 Y N 1.867 121.851 120.300 -0.527 0.000 2.331 6 Y HA 0.261 4.672 4.550 -0.511 -0.168 0.338 6 Y C 0.054 175.750 175.900 -0.340 0.000 0.976 6 Y CA -0.849 57.002 58.100 -0.415 0.000 1.137 6 Y CB 1.178 39.578 38.460 -0.100 0.000 1.172 6 Y HN 0.293 8.597 8.280 0.040 0.000 0.478 7 Y N 3.965 124.292 120.300 0.044 0.000 2.496 7 Y HA 0.209 4.764 4.550 0.009 0.000 0.331 7 Y C -0.454 175.473 175.900 0.046 0.000 1.140 7 Y CA -2.097 55.997 58.100 -0.010 0.000 1.166 7 Y CB 2.360 40.718 38.460 -0.170 0.000 1.249 7 Y HN 0.873 8.981 8.280 -0.286 0.000 0.479 8 T N -2.141 112.529 114.554 0.193 0.000 2.942 8 T HA 0.277 4.831 4.350 0.150 -0.114 0.289 8 T C 0.284 175.055 174.700 0.118 0.000 1.044 8 T CA -2.250 59.920 62.100 0.116 0.000 1.023 8 T CB 1.870 70.736 68.868 -0.003 0.000 1.123 8 T HN 0.101 8.460 8.240 0.199 0.000 0.512 9 L N 1.934 123.218 121.223 0.101 0.000 2.027 9 L HA -0.132 4.279 4.340 0.118 0.000 0.206 9 L C 0.927 177.858 176.870 0.101 0.000 1.074 9 L CA 3.574 58.476 54.840 0.102 0.000 0.745 9 L CB 0.044 42.154 42.059 0.085 0.000 0.898 9 L HN 0.799 9.708 8.230 0.093 -0.623 0.433 10 E N -1.259 118.986 120.200 0.074 0.000 2.147 10 E HA -0.446 3.938 4.350 0.057 0.000 0.199 10 E C 1.474 178.126 176.600 0.088 0.000 1.005 10 E CA 3.147 59.585 56.400 0.063 0.000 0.810 10 E CB -0.430 29.292 29.700 0.036 0.000 0.736 10 E HN 0.334 8.729 8.360 0.059 0.000 0.460 11 E N -1.842 118.429 120.200 0.119 0.000 2.021 11 E HA -0.152 4.284 4.350 0.144 0.000 0.189 11 E C 2.381 179.152 176.600 0.286 0.000 0.980 11 E CA 1.903 58.410 56.400 0.178 0.000 0.803 11 E CB 0.066 29.877 29.700 0.185 0.000 0.766 11 E HN -0.808 7.502 8.360 0.110 0.116 0.449 12 I N 0.657 121.409 120.570 0.304 0.000 2.185 12 I HA -0.509 4.136 4.170 0.793 0.000 0.246 12 I C 2.273 178.584 176.117 0.324 0.000 1.088 12 I CA 4.262 65.833 61.300 0.451 0.000 1.347 12 I CB -0.135 38.056 38.000 0.318 0.000 1.041 12 I HN -0.039 8.303 8.210 0.219 0.000 0.415 13 Q N -2.259 117.654 119.800 0.188 0.000 2.242 13 Q HA -0.433 3.971 4.340 0.107 0.000 0.211 13 Q C 1.872 177.906 176.000 0.058 0.000 0.992 13 Q CA 2.732 58.599 55.803 0.108 0.000 0.889 13 Q CB 0.127 28.908 28.738 0.072 0.000 0.913 13 Q HN 0.266 8.524 8.270 0.167 0.112 0.422 14 K N -2.437 117.992 120.400 0.048 0.000 1.978 14 K HA -0.247 4.007 4.320 -0.109 0.000 0.214 14 K C 1.920 178.382 176.600 -0.231 0.000 1.049 14 K CA 1.898 58.111 56.287 -0.124 0.000 0.939 14 K CB -0.241 32.131 32.500 -0.213 0.000 0.721 14 K HN 0.211 8.384 8.250 0.121 0.149 0.441 15 H N -1.245 117.734 119.070 -0.152 0.000 3.268 15 H HA 0.103 4.455 4.556 -0.340 0.000 0.213 15 H C -1.153 174.025 175.328 -0.251 0.000 1.858 15 H CA -0.659 55.157 56.048 -0.388 0.000 1.386 15 H CB -2.526 26.598 29.762 -1.063 0.000 1.734 15 H HN -0.668 7.707 8.280 0.159 0.000 0.612 16 K N 0.562 120.923 120.400 -0.066 0.000 2.618 16 K HA 0.142 4.467 4.320 0.009 0.000 0.207 16 K C -1.203 175.374 176.600 -0.039 0.000 1.058 16 K CA -1.064 55.213 56.287 -0.016 0.000 1.086 16 K CB 0.792 33.306 32.500 0.022 0.000 0.827 16 K HN 0.019 8.153 8.250 -0.098 0.057 0.481 17 D N -1.638 118.715 120.400 -0.079 0.000 2.419 17 D HA 0.148 4.763 4.640 -0.042 0.000 0.234 17 D C 0.378 176.637 176.300 -0.068 0.000 1.014 17 D CA -1.242 52.718 54.000 -0.066 0.000 0.919 17 D CB 3.218 43.971 40.800 -0.078 0.000 1.366 17 D HN -0.746 7.486 8.370 -0.122 0.065 0.490 18 S N 1.734 117.409 115.700 -0.042 0.000 2.393 18 S HA -0.384 4.073 4.470 -0.021 0.000 0.235 18 S C 1.894 176.464 174.600 -0.050 0.000 1.061 18 S CA 3.436 61.616 58.200 -0.032 0.000 1.129 18 S CB 0.003 63.191 63.200 -0.020 0.000 1.011 18 S HN 0.246 8.537 8.310 -0.033 0.000 0.436 19 K N -1.103 119.262 120.400 -0.058 0.000 2.071 19 K HA -0.276 4.017 4.320 -0.044 0.000 0.217 19 K C 0.528 177.069 176.600 -0.099 0.000 1.054 19 K CA 2.546 58.794 56.287 -0.065 0.000 0.937 19 K CB 0.229 32.689 32.500 -0.067 0.000 0.719 19 K HN -0.392 8.096 8.250 -0.054 -0.270 0.454 20 S N -3.070 112.535 115.700 -0.159 0.000 2.524 20 S HA 0.366 4.678 4.470 -0.263 0.000 0.227 20 S C -1.677 172.710 174.600 -0.355 0.000 1.304 20 S CA -0.691 57.327 58.200 -0.304 0.000 1.185 20 S CB 1.650 64.627 63.200 -0.371 0.000 1.104 20 S HN -0.371 7.782 8.310 -0.148 0.068 0.475 21 T N 6.072 120.485 114.554 -0.236 0.000 2.767 21 T HA 0.369 4.777 4.350 -0.096 -0.116 0.284 21 T C -2.019 172.692 174.700 0.019 0.000 0.973 21 T CA -1.067 60.975 62.100 -0.098 0.000 0.996 21 T CB 1.295 70.162 68.868 -0.002 0.000 0.927 21 T HN 0.805 8.950 8.240 -0.157 0.000 0.456 22 W N 6.079 127.405 121.300 0.044 0.000 2.799 22 W HA 0.297 4.973 4.660 0.027 0.000 0.349 22 W C -2.011 174.530 176.519 0.037 0.000 1.100 22 W CA -2.610 54.750 57.345 0.026 0.000 1.174 22 W CB 4.156 33.608 29.460 -0.014 0.000 1.427 22 W HN -0.180 8.098 8.180 0.163 0.000 0.547 23 V N -0.354 119.723 119.914 0.272 0.000 2.891 23 V HA 0.211 4.424 4.120 0.156 0.000 0.304 23 V C -2.300 173.861 176.094 0.111 0.000 1.171 23 V CA -1.300 61.097 62.300 0.162 0.000 0.943 23 V CB 3.680 35.581 31.823 0.130 0.000 1.037 23 V HN 0.239 8.586 8.190 0.261 0.000 0.427 24 I N 6.204 126.821 120.570 0.078 0.000 2.359 24 I HA 0.326 4.636 4.170 0.025 -0.125 0.294 24 I C -2.151 173.969 176.117 0.005 0.000 0.987 24 I CA -1.973 59.349 61.300 0.036 0.000 1.225 24 I CB 2.133 40.152 38.000 0.032 0.000 1.366 24 I HN -0.317 7.944 8.210 0.084 0.000 0.466 25 L N 2.568 123.777 121.223 -0.023 0.000 2.526 25 L HA 0.537 4.759 4.340 -0.196 0.000 0.263 25 L C -0.991 175.817 176.870 -0.104 0.000 0.943 25 L CA -1.024 53.704 54.840 -0.188 0.000 0.859 25 L CB 3.332 45.142 42.059 -0.414 0.000 1.313 25 L HN 0.676 8.814 8.230 0.025 0.107 0.406 26 H N 5.234 124.139 119.070 -0.274 0.000 2.750 26 H HA -0.481 4.006 4.556 -0.115 0.000 0.327 26 H C -0.369 174.946 175.328 -0.022 0.000 1.199 26 H CA 1.239 57.197 56.048 -0.149 0.000 1.149 26 H CB -1.699 27.950 29.762 -0.188 0.000 1.543 26 H HN 0.764 8.922 8.280 -0.204 0.000 0.427 27 H N -3.348 115.628 119.070 -0.157 0.000 2.484 27 H HA -0.600 3.902 4.556 -0.091 0.000 0.321 27 H C -2.487 172.798 175.328 -0.072 0.000 1.065 27 H CA 1.821 57.797 56.048 -0.121 0.000 1.118 27 H CB -0.505 29.155 29.762 -0.169 0.000 1.511 27 H HN -0.179 8.095 8.280 -0.010 0.000 0.403 28 K N -3.708 116.588 120.400 -0.172 0.000 2.557 28 K HA 0.160 4.210 4.320 -0.450 0.000 0.257 28 K C -2.761 173.667 176.600 -0.287 0.000 0.933 28 K CA -0.531 55.570 56.287 -0.309 0.000 0.820 28 K CB 3.910 36.275 32.500 -0.224 0.000 1.330 28 K HN -0.986 7.145 8.250 -0.063 0.081 0.432 29 V N 2.992 122.643 119.914 -0.438 0.000 2.612 29 V HA 0.494 4.673 4.120 -0.140 -0.143 0.301 29 V C -1.657 174.066 176.094 -0.618 0.000 1.046 29 V CA -2.808 59.287 62.300 -0.342 0.000 0.946 29 V CB 2.757 34.427 31.823 -0.254 0.000 1.003 29 V HN 0.246 8.149 8.190 -0.479 0.000 0.459 30 Y N 4.139 124.335 120.300 -0.173 0.000 2.677 30 Y HA 0.128 4.595 4.550 -0.138 0.000 0.334 30 Y C -2.110 173.737 175.900 -0.089 0.000 1.154 30 Y CA -0.694 57.325 58.100 -0.134 0.000 1.070 30 Y CB 4.131 42.524 38.460 -0.113 0.000 1.294 30 Y HN -0.283 8.007 8.280 0.018 0.000 0.475 31 D N 0.178 120.709 120.400 0.217 0.000 2.347 31 D HA 0.259 5.156 4.640 0.429 0.000 0.235 31 D C -0.413 176.080 176.300 0.323 0.000 1.149 31 D CA -0.524 53.668 54.000 0.320 0.000 0.850 31 D CB 0.668 41.656 40.800 0.313 0.000 1.061 31 D HN -0.336 8.200 8.370 0.276 0.000 0.487 32 L N 5.155 126.591 121.223 0.355 0.000 2.253 32 L HA 0.170 4.671 4.340 0.269 0.000 0.205 32 L C 1.347 178.356 176.870 0.232 0.000 1.078 32 L CA 1.195 56.195 54.840 0.266 0.000 0.805 32 L CB -0.126 42.060 42.059 0.212 0.000 0.963 32 L HN -0.065 8.467 8.230 0.503 0.000 0.459 33 T N -1.607 113.064 114.554 0.195 0.000 2.685 33 T HA -0.314 4.081 4.350 0.074 0.000 0.268 33 T C 2.268 177.054 174.700 0.144 0.000 1.034 33 T CA 3.709 65.877 62.100 0.113 0.000 1.149 33 T CB -0.076 68.817 68.868 0.041 0.000 0.860 33 T HN -0.631 7.795 8.240 0.230 -0.049 0.449 34 K N 0.120 120.652 120.400 0.220 0.000 2.228 34 K HA -0.131 4.299 4.320 0.183 0.000 0.202 34 K C 0.995 177.761 176.600 0.276 0.000 1.051 34 K CA 2.132 58.570 56.287 0.251 0.000 0.960 34 K CB 0.163 32.853 32.500 0.316 0.000 0.743 34 K HN -0.711 7.922 8.250 0.265 -0.224 0.458 35 F N -1.387 118.600 119.950 0.063 0.000 2.713 35 F HA 0.109 4.572 4.527 -0.106 0.000 0.294 35 F C -0.520 175.273 175.800 -0.011 0.000 1.152 35 F CA -1.550 56.401 58.000 -0.082 0.000 1.385 35 F CB 0.021 38.869 39.000 -0.253 0.000 0.981 35 F HN -0.677 7.691 8.300 0.355 0.145 0.514 36 L N -0.981 120.261 121.223 0.031 0.000 2.068 36 L HA -0.146 4.220 4.340 0.044 0.000 0.204 36 L C 0.474 177.303 176.870 -0.069 0.000 1.076 36 L CA 2.394 57.240 54.840 0.009 0.000 0.753 36 L CB 0.383 42.464 42.059 0.037 0.000 0.910 36 L HN -0.877 7.312 8.230 0.076 0.086 0.439 37 E N -3.572 116.575 120.200 -0.089 0.000 2.423 37 E HA -0.055 4.237 4.350 -0.096 0.000 0.198 37 E C -0.583 175.904 176.600 -0.190 0.000 1.038 37 E CA 0.276 56.613 56.400 -0.105 0.000 1.011 37 E CB -0.340 29.331 29.700 -0.048 0.000 1.118 37 E HN -0.035 8.293 8.360 -0.053 0.000 0.451 38 E N -1.020 118.942 120.200 -0.397 0.000 2.441 38 E HA 0.046 4.200 4.350 -0.327 0.000 0.212 38 E C -0.765 175.286 176.600 -0.915 0.000 0.840 38 E CA 0.232 56.268 56.400 -0.606 0.000 1.143 38 E CB 1.768 31.069 29.700 -0.665 0.000 1.153 38 E HN -0.651 7.246 8.360 -0.466 0.183 0.539 39 H N 2.703 121.089 119.070 -1.140 0.000 2.899 39 H HA 0.186 4.276 4.556 -0.777 0.000 0.303 39 H C -0.733 174.432 175.328 -0.270 0.000 1.042 39 H CA -1.799 53.835 56.048 -0.691 0.000 1.479 39 H CB 1.037 30.651 29.762 -0.246 0.000 1.493 39 H HN -0.592 7.231 8.280 -0.762 0.000 0.534 40 P HA 0.040 4.284 4.420 -0.294 0.000 0.258 40 P C -1.263 175.722 177.300 -0.524 0.000 1.403 40 P CA 0.149 63.018 63.100 -0.386 0.000 0.826 40 P CB -0.804 30.765 31.700 -0.218 0.000 1.414 41 G N -2.199 106.035 108.800 -0.944 0.000 2.739 41 G HA2 0.177 3.924 3.960 -0.354 0.000 0.200 41 G HA3 0.177 3.694 3.960 -0.738 0.000 0.200 41 G C -0.729 174.070 174.900 -0.169 0.000 1.069 41 G CA -0.695 44.048 45.100 -0.595 0.000 0.768 41 G HN -0.417 6.951 8.290 -1.304 0.140 0.565 42 G N 0.046 108.800 108.800 -0.078 0.000 2.270 42 G HA2 -0.122 3.820 3.960 -0.030 0.000 0.268 42 G HA3 -0.122 3.853 3.960 0.025 0.000 0.268 42 G C -2.195 172.778 174.900 0.122 0.000 1.312 42 G CA -0.284 44.830 45.100 0.024 0.000 1.050 42 G HN -0.884 7.313 8.290 -0.155 0.000 0.474 43 E N -0.363 119.883 120.200 0.077 0.000 2.444 43 E HA -0.047 4.362 4.350 0.098 0.000 0.203 43 E C 1.301 177.943 176.600 0.071 0.000 0.847 43 E CA 0.895 57.339 56.400 0.073 0.000 1.142 43 E CB 0.750 30.472 29.700 0.036 0.000 1.125 43 E HN 0.216 8.605 8.360 0.049 0.000 0.521 44 E N 0.618 120.851 120.200 0.055 0.000 2.070 44 E HA -0.327 4.048 4.350 0.040 0.000 0.197 44 E C 1.571 178.210 176.600 0.064 0.000 1.004 44 E CA 3.446 59.875 56.400 0.048 0.000 0.805 44 E CB -0.570 29.151 29.700 0.035 0.000 0.744 44 E HN 0.296 8.682 8.360 0.044 0.000 0.451 45 V N -1.162 118.803 119.914 0.086 0.000 2.282 45 V HA -0.343 3.828 4.120 0.085 0.000 0.249 45 V C 1.712 177.865 176.094 0.098 0.000 1.057 45 V CA 3.379 65.742 62.300 0.105 0.000 1.032 45 V CB -0.393 31.525 31.823 0.157 0.000 0.645 45 V HN 0.040 8.288 8.190 0.091 -0.003 0.447 46 L N -2.576 118.704 121.223 0.095 0.000 1.988 46 L HA -0.424 3.953 4.340 0.062 0.000 0.207 46 L C 2.580 179.493 176.870 0.071 0.000 1.071 46 L CA 2.990 57.872 54.840 0.071 0.000 0.744 46 L CB -0.729 41.368 42.059 0.064 0.000 0.893 46 L HN -0.703 7.511 8.230 0.115 0.085 0.433 47 R N -1.129 119.408 120.500 0.062 0.000 2.113 47 R HA -0.425 3.945 4.340 0.049 0.000 0.244 47 R C 2.882 179.212 176.300 0.051 0.000 1.142 47 R CA 3.068 59.197 56.100 0.050 0.000 0.953 47 R CB -0.434 29.888 30.300 0.036 0.000 0.860 47 R HN 0.333 8.641 8.270 0.063 0.000 0.438 48 E N -1.288 118.944 120.200 0.053 0.000 2.136 48 E HA -0.331 4.045 4.350 0.042 0.000 0.202 48 E C 0.628 177.262 176.600 0.056 0.000 1.019 48 E CA 2.397 58.828 56.400 0.051 0.000 0.819 48 E CB -0.154 29.579 29.700 0.055 0.000 0.739 48 E HN 0.559 8.825 8.360 0.056 0.128 0.458 49 Q N -2.653 117.187 119.800 0.068 0.000 2.462 49 Q HA 0.174 4.554 4.340 0.066 0.000 0.395 49 Q C -1.483 174.566 176.000 0.081 0.000 0.911 49 Q CA -1.676 54.172 55.803 0.074 0.000 1.112 49 Q CB -0.462 28.327 28.738 0.086 0.000 1.350 49 Q HN -0.370 7.839 8.270 0.072 0.105 0.407 50 A N -0.606 122.259 122.820 0.074 0.000 2.340 50 A HA 0.152 4.648 4.320 0.105 -0.113 0.268 50 A C 0.516 178.157 177.584 0.094 0.000 1.100 50 A CA -0.556 51.533 52.037 0.086 0.000 0.803 50 A CB 0.699 19.735 19.000 0.061 0.000 1.043 50 A HN 0.106 8.188 8.150 0.062 0.105 0.488 51 G N 2.529 111.410 108.800 0.135 0.000 2.393 51 G HA2 -0.435 3.646 3.960 0.202 0.000 0.299 51 G HA3 -0.435 3.606 3.960 0.134 0.000 0.299 51 G C -1.047 173.919 174.900 0.110 0.000 0.990 51 G CA 0.969 46.158 45.100 0.148 0.000 1.118 51 G HN 1.011 9.276 8.290 0.171 0.128 0.513 52 G N -3.073 105.789 108.800 0.103 0.000 2.601 52 G HA2 0.098 4.105 3.960 0.078 0.000 0.291 52 G HA3 0.098 4.102 3.960 0.073 0.000 0.291 52 G C -2.926 172.020 174.900 0.077 0.000 1.456 52 G CA -0.721 44.428 45.100 0.082 0.000 0.804 52 G HN -0.826 7.532 8.290 0.114 0.000 0.499 53 D N -1.367 119.072 120.400 0.065 0.000 2.417 53 D HA -0.292 4.379 4.640 0.052 0.000 0.250 53 D C -0.520 175.821 176.300 0.068 0.000 1.166 53 D CA 0.490 54.524 54.000 0.057 0.000 0.881 53 D CB 0.299 41.127 40.800 0.046 0.000 1.164 53 D HN 0.085 8.491 8.370 0.060 0.000 0.467 54 A N 4.858 127.723 122.820 0.075 0.000 2.643 54 A HA 0.420 4.805 4.320 0.108 0.000 0.295 54 A C -0.547 177.127 177.584 0.151 0.000 1.065 54 A CA -1.152 50.953 52.037 0.114 0.000 0.986 54 A CB 1.034 20.113 19.000 0.132 0.000 1.212 54 A HN -0.015 8.168 8.150 0.056 0.000 0.516 55 T N 2.747 117.358 114.554 0.095 0.000 2.580 55 T HA -0.532 3.841 4.350 0.037 0.000 0.265 55 T C 1.322 176.146 174.700 0.207 0.000 1.063 55 T CA 6.061 68.221 62.100 0.099 0.000 1.170 55 T CB -0.204 68.693 68.868 0.048 0.000 0.863 55 T HN -0.173 8.049 8.240 0.064 0.056 0.418 56 E N 0.358 120.649 120.200 0.151 0.000 2.077 56 E HA -0.375 4.068 4.350 0.154 0.000 0.193 56 E C 1.916 178.618 176.600 0.170 0.000 0.989 56 E CA 3.729 60.217 56.400 0.146 0.000 0.800 56 E CB -0.452 29.306 29.700 0.096 0.000 0.746 56 E HN 0.457 8.884 8.360 0.112 0.000 0.452 57 N N -3.028 115.773 118.700 0.168 0.000 2.443 57 N HA -0.280 4.535 4.740 0.125 0.000 0.184 57 N C 1.525 177.180 175.510 0.243 0.000 1.037 57 N CA 3.235 56.385 53.050 0.166 0.000 0.896 57 N CB -0.218 38.356 38.487 0.146 0.000 0.959 57 N HN 0.203 8.673 8.380 0.150 0.000 0.442 58 F N 0.466 120.498 119.950 0.137 0.000 2.315 58 F HA 0.091 4.827 4.527 0.349 0.000 0.284 58 F C 0.746 176.729 175.800 0.305 0.000 1.049 58 F CA 1.903 60.039 58.000 0.227 0.000 1.323 58 F CB 1.380 40.423 39.000 0.071 0.000 1.113 58 F HN -0.041 8.237 8.300 0.393 0.258 0.544 59 E N 0.395 120.896 120.200 0.502 0.000 2.274 59 E HA -0.369 4.138 4.350 0.262 0.000 0.194 59 E C 2.279 178.945 176.600 0.110 0.000 0.996 59 E CA 2.603 59.187 56.400 0.306 0.000 0.840 59 E CB -0.838 29.051 29.700 0.315 0.000 0.772 59 E HN 0.843 9.413 8.360 0.552 0.121 0.491 60 D N 1.439 121.902 120.400 0.104 0.000 2.126 60 D HA -0.280 4.391 4.640 0.052 0.000 0.190 60 D C 1.061 177.348 176.300 -0.021 0.000 1.001 60 D CA 3.064 57.091 54.000 0.045 0.000 0.841 60 D CB -0.077 40.753 40.800 0.051 0.000 0.949 60 D HN 0.595 8.922 8.370 0.159 0.139 0.446 61 V N -0.273 119.585 119.914 -0.094 0.000 3.415 61 V HA 0.147 4.192 4.120 -0.125 0.000 0.325 61 V C -0.434 175.517 176.094 -0.239 0.000 1.313 61 V CA -1.345 60.839 62.300 -0.193 0.000 1.228 61 V CB -0.088 31.558 31.823 -0.296 0.000 1.131 61 V HN -0.717 7.419 8.190 -0.090 0.000 0.433 62 G N 0.694 109.416 108.800 -0.130 0.000 2.332 62 G HA2 -0.497 3.498 3.960 -0.006 0.000 0.277 62 G HA3 -0.497 3.436 3.960 -0.046 0.000 0.277 62 G C -0.248 174.560 174.900 -0.153 0.000 0.884 62 G CA 1.120 46.171 45.100 -0.081 0.000 1.251 62 G HN 0.081 8.094 8.290 -0.060 0.240 0.462 63 H N 0.965 119.817 119.070 -0.364 0.000 3.193 63 H HA -0.290 4.086 4.556 -0.300 0.000 0.306 63 H C 0.013 175.242 175.328 -0.165 0.000 0.960 63 H CA 1.377 57.183 56.048 -0.404 0.000 1.375 63 H CB 0.537 29.724 29.762 -0.958 0.000 1.321 63 H HN -0.763 7.290 8.280 -0.378 0.000 0.578 64 S N 4.092 119.786 115.700 -0.010 0.000 2.568 64 S HA -0.097 4.375 4.470 0.003 0.000 0.282 64 S C 1.750 176.377 174.600 0.044 0.000 1.338 64 S CA 0.558 58.765 58.200 0.012 0.000 1.045 64 S CB 0.894 64.096 63.200 0.003 0.000 0.873 64 S HN -0.030 8.255 8.310 -0.042 0.000 0.516 65 T N 1.178 115.755 114.554 0.037 0.000 2.759 65 T HA -0.408 3.970 4.350 0.047 0.000 0.269 65 T C 1.046 175.759 174.700 0.022 0.000 1.042 65 T CA 3.088 65.208 62.100 0.034 0.000 1.140 65 T CB -0.266 68.618 68.868 0.026 0.000 0.864 65 T HN 0.339 8.596 8.240 0.028 0.000 0.455 66 D N -0.649 119.765 120.400 0.023 0.000 2.228 66 D HA -0.276 4.375 4.640 0.018 0.000 0.203 66 D C 1.613 177.925 176.300 0.021 0.000 0.988 66 D CA 2.757 56.770 54.000 0.023 0.000 0.864 66 D CB -1.273 39.544 40.800 0.028 0.000 0.928 66 D HN 0.178 8.555 8.370 0.023 0.008 0.469 67 A N -0.357 122.478 122.820 0.025 0.000 1.898 67 A HA -0.155 4.163 4.320 -0.003 0.000 0.214 67 A C 1.868 179.415 177.584 -0.061 0.000 1.183 67 A CA 2.686 54.723 52.037 -0.000 0.000 0.622 67 A CB -0.373 18.658 19.000 0.052 0.000 0.824 67 A HN 0.317 8.318 8.150 0.038 0.173 0.444 68 R N -3.412 117.073 120.500 -0.025 0.000 2.200 68 R HA -0.276 3.997 4.340 -0.112 0.000 0.234 68 R C 1.942 178.196 176.300 -0.076 0.000 1.127 68 R CA 2.850 58.907 56.100 -0.072 0.000 0.989 68 R CB -0.252 30.010 30.300 -0.064 0.000 0.869 68 R HN -0.351 7.830 8.270 0.017 0.100 0.459 69 E N -3.208 116.968 120.200 -0.040 0.000 2.201 69 E HA -0.009 4.331 4.350 -0.017 0.000 0.193 69 E C 1.924 178.521 176.600 -0.006 0.000 0.957 69 E CA 1.399 57.789 56.400 -0.017 0.000 0.858 69 E CB 0.400 30.099 29.700 -0.001 0.000 0.816 69 E HN -0.687 7.504 8.360 -0.024 0.155 0.475 70 L N 3.101 124.320 121.223 -0.007 0.000 2.046 70 L HA -0.203 4.179 4.340 0.070 0.000 0.208 70 L C 1.644 178.532 176.870 0.030 0.000 1.077 70 L CA 2.448 57.311 54.840 0.039 0.000 0.747 70 L CB -0.894 41.203 42.059 0.063 0.000 0.896 70 L HN 0.134 8.164 8.230 -0.014 0.192 0.432 71 S N -1.447 114.166 115.700 -0.145 0.000 2.380 71 S HA -0.439 3.806 4.470 -0.376 0.000 0.229 71 S C 1.631 176.265 174.600 0.056 0.000 1.043 71 S CA 3.338 61.351 58.200 -0.312 0.000 1.038 71 S CB -0.374 62.279 63.200 -0.911 0.000 0.872 71 S HN 0.434 8.524 8.310 -0.192 0.105 0.456 72 K N 0.307 120.760 120.400 0.088 0.000 2.097 72 K HA -0.338 4.090 4.320 0.179 0.000 0.214 72 K C 2.465 179.111 176.600 0.078 0.000 1.052 72 K CA 3.018 59.373 56.287 0.114 0.000 0.932 72 K CB -0.069 32.461 32.500 0.049 0.000 0.716 72 K HN -0.649 7.523 8.250 0.026 0.094 0.455 73 T N 0.512 115.090 114.554 0.041 0.000 2.635 73 T HA -0.295 3.994 4.350 -0.102 0.000 0.267 73 T C 2.045 176.646 174.700 -0.164 0.000 1.040 73 T CA 4.277 66.316 62.100 -0.101 0.000 1.156 73 T CB 0.111 68.878 68.868 -0.168 0.000 0.863 73 T HN -0.058 8.126 8.240 0.063 0.094 0.430 74 Y N -0.916 119.400 120.300 0.027 0.000 2.955 74 Y HA 0.043 4.641 4.550 0.081 0.000 0.386 74 Y C -1.519 174.478 175.900 0.163 0.000 1.069 74 Y CA -1.944 56.194 58.100 0.062 0.000 1.764 74 Y CB -2.036 36.409 38.460 -0.025 0.000 1.646 74 Y HN -0.694 7.750 8.280 0.386 0.068 0.486 75 I N -0.809 119.893 120.570 0.219 0.000 2.662 75 I HA -0.132 4.206 4.170 0.280 0.000 0.291 75 I C -0.920 175.205 176.117 0.012 0.000 1.046 75 I CA 0.186 61.571 61.300 0.140 0.000 1.361 75 I CB 1.718 39.745 38.000 0.045 0.000 1.429 75 I HN -0.600 7.593 8.210 0.109 0.082 0.558 76 I N 5.288 125.783 120.570 -0.124 0.000 4.046 76 I HA 0.287 4.431 4.170 -0.043 0.000 0.285 76 I C -1.470 174.620 176.117 -0.045 0.000 1.183 76 I CA -0.905 60.335 61.300 -0.101 0.000 1.337 76 I CB 2.467 40.333 38.000 -0.225 0.000 1.478 76 I HN 0.406 8.444 8.210 -0.287 0.000 0.452 77 G N -2.095 106.599 108.800 -0.178 0.000 2.364 77 G HA2 0.153 3.892 3.960 -0.368 0.000 0.286 77 G HA3 0.153 3.884 3.960 -0.381 0.000 0.286 77 G C -2.964 171.648 174.900 -0.479 0.000 1.241 77 G CA 0.231 45.133 45.100 -0.330 0.000 0.887 77 G HN -0.961 7.128 8.290 -0.335 0.000 0.484 78 E N -1.550 118.270 120.200 -0.633 0.000 2.299 78 E HA 0.459 4.497 4.350 -0.519 0.000 0.260 78 E C -2.212 174.169 176.600 -0.366 0.000 0.944 78 E CA -2.145 53.919 56.400 -0.560 0.000 0.815 78 E CB 4.672 33.963 29.700 -0.681 0.000 1.252 78 E HN 0.081 7.926 8.360 -0.859 0.000 0.418 79 L N 1.693 122.757 121.223 -0.265 0.000 2.282 79 L HA 0.376 4.886 4.340 0.032 -0.150 0.288 79 L C -0.741 176.236 176.870 0.178 0.000 1.033 79 L CA -1.063 53.764 54.840 -0.021 0.000 0.807 79 L CB 1.654 43.708 42.059 -0.009 0.000 1.209 79 L HN 0.506 8.469 8.230 -0.446 0.000 0.423 80 H N 7.852 127.004 119.070 0.136 0.000 3.152 80 H HA -0.190 4.493 4.556 0.211 0.000 0.328 80 H C -0.537 174.885 175.328 0.157 0.000 1.032 80 H CA 2.347 58.486 56.048 0.152 0.000 1.337 80 H CB 1.190 31.002 29.762 0.084 0.000 1.256 80 H HN 1.046 9.389 8.280 0.310 0.122 0.599 81 P HA -0.035 4.379 4.420 -0.011 0.000 0.224 81 P C 0.556 177.809 177.300 -0.079 0.000 1.157 81 P CA 2.298 65.320 63.100 -0.130 0.000 0.799 81 P CB 0.426 31.984 31.700 -0.236 0.000 0.809 82 D N -2.920 117.472 120.400 -0.013 0.000 2.323 82 D HA -0.153 4.506 4.640 0.031 0.000 0.209 82 D C 0.040 176.431 176.300 0.152 0.000 0.973 82 D CA 2.157 56.233 54.000 0.127 0.000 0.874 82 D CB 0.249 41.212 40.800 0.272 0.000 0.930 82 D HN -0.585 7.672 8.370 -0.159 0.017 0.521 83 D N -2.689 117.835 120.400 0.208 0.000 2.149 83 D HA -0.117 4.593 4.640 0.118 0.000 0.206 83 D C 2.407 178.762 176.300 0.091 0.000 0.967 83 D CA 2.874 56.962 54.000 0.147 0.000 0.848 83 D CB 1.048 41.956 40.800 0.180 0.000 0.998 83 D HN -0.248 8.132 8.370 0.278 0.157 0.474 84 R N -1.130 119.422 120.500 0.087 0.000 2.105 84 R HA -0.247 4.128 4.340 0.059 0.000 0.239 84 R C 2.171 178.458 176.300 -0.020 0.000 1.135 84 R CA 2.907 59.025 56.100 0.030 0.000 0.967 84 R CB -0.540 29.733 30.300 -0.044 0.000 0.861 84 R HN -0.281 8.060 8.270 0.119 0.000 0.442 85 S N -2.870 112.816 115.700 -0.023 0.000 2.754 85 S HA -0.019 4.423 4.470 -0.047 0.000 0.223 85 S C 0.274 174.872 174.600 -0.003 0.000 0.951 85 S CA 0.293 58.475 58.200 -0.030 0.000 0.954 85 S CB -0.373 62.803 63.200 -0.039 0.000 0.780 85 S HN -0.525 7.771 8.310 -0.010 0.008 0.509 86 K N 0.142 120.551 120.400 0.014 0.000 2.308 86 K HA 0.041 4.372 4.320 0.018 0.000 0.197 86 K C 0.216 176.826 176.600 0.016 0.000 1.049 86 K CA 1.518 57.818 56.287 0.022 0.000 0.991 86 K CB 1.304 33.826 32.500 0.038 0.000 0.836 86 K HN 0.009 8.055 8.250 0.021 0.217 0.500 87 I N -1.178 119.400 120.570 0.013 0.000 2.998 87 I HA 0.137 4.314 4.170 0.012 0.000 0.338 87 I C -1.531 174.586 176.117 -0.000 0.000 1.413 87 I CA -1.479 59.828 61.300 0.011 0.000 0.880 87 I CB -0.171 37.841 38.000 0.021 0.000 2.051 87 I HN -0.703 7.514 8.210 0.012 0.000 0.561 88 A N 3.413 126.227 122.820 -0.009 0.000 1.315 88 A HA -0.433 3.874 4.320 -0.022 0.000 0.333 88 A C -1.440 176.121 177.584 -0.038 0.000 1.730 88 A CA 2.172 54.197 52.037 -0.020 0.000 1.091 88 A CB -1.162 17.831 19.000 -0.012 0.000 1.471 88 A HN 0.420 8.565 8.150 -0.007 0.000 0.722 89 K N -3.303 117.076 120.400 -0.034 0.000 2.619 89 K HA 0.198 4.607 4.320 -0.064 -0.128 0.279 89 K C -2.972 173.604 176.600 -0.040 0.000 1.071 89 K CA -0.819 55.433 56.287 -0.058 0.000 1.039 89 K CB 1.971 34.418 32.500 -0.089 0.000 1.392 89 K HN -0.013 8.200 8.250 -0.019 0.025 0.427 90 P HA 0.092 4.505 4.420 -0.012 0.000 0.276 90 P C -1.080 176.185 177.300 -0.059 0.000 1.264 90 P CA -0.246 62.840 63.100 -0.024 0.000 0.769 90 P CB 0.354 32.052 31.700 -0.002 0.000 0.840 91 S N 4.011 119.687 115.700 -0.041 0.000 3.312 91 S HA -0.428 4.046 4.470 0.007 0.000 0.667 91 S C -0.659 173.894 174.600 -0.079 0.000 0.777 91 S CA 1.551 59.728 58.200 -0.039 0.000 1.365 91 S CB 0.078 63.238 63.200 -0.066 0.000 1.146 91 S HN 0.331 8.633 8.310 -0.013 0.000 0.726 92 E N 3.290 123.468 120.200 -0.037 0.000 9.129 92 E HA -0.262 4.077 4.350 -0.018 0.000 0.468 92 E C -1.996 174.555 176.600 -0.081 0.000 1.365 92 E CA 1.307 57.677 56.400 -0.050 0.000 2.372 92 E CB 0.304 29.968 29.700 -0.060 0.000 1.025 92 E HN 0.317 8.674 8.360 -0.004 0.000 0.292 93 T N -0.893 113.618 114.554 -0.072 0.000 3.739 93 T HA 0.040 4.317 4.350 -0.122 0.000 0.306 93 T C -0.851 173.805 174.700 -0.073 0.000 0.912 93 T CA 0.985 63.034 62.100 -0.086 0.000 1.117 93 T CB 0.854 69.683 68.868 -0.064 0.000 1.129 93 T HN 0.084 8.293 8.240 -0.052 0.000 0.514 94 L N 0.000 121.195 121.223 -0.046 0.000 2.949 94 L HA 0.000 4.326 4.340 -0.024 0.000 0.249 94 L CA 0.000 54.819 54.840 -0.034 0.000 0.813 94 L CB 0.000 42.044 42.059 -0.026 0.000 0.961 94 L HN 0.000 8.209 8.230 -0.036 0.000 0.502