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 1j3d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKDPNAPKR PPSAFFLFCS EHRPKIKSEH PGLSIGDTAK KLGEMWSEQS DATA SEQUENCE AKDKQPYEQK AAKLKEKYEK DIAAYRAK 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 4.489 4.480 0.014 0.000 0.000 1 M C 0.000 176.312 176.300 0.020 0.000 0.000 1 M CA 0.000 55.310 55.300 0.016 0.000 0.000 1 M CB 0.000 32.608 32.600 0.014 0.000 0.000 2 K N 2.316 122.730 120.400 0.023 0.000 2.811 2 K HA 0.104 4.438 4.320 0.024 0.000 0.217 2 K C -1.186 175.436 176.600 0.037 0.000 1.115 2 K CA -0.138 56.165 56.287 0.027 0.000 1.179 2 K CB 0.398 32.913 32.500 0.023 0.000 0.994 2 K HN 0.050 8.314 8.250 0.024 0.000 0.464 3 K N 0.171 120.595 120.400 0.039 0.000 2.267 3 K HA 0.196 4.553 4.320 0.062 0.000 0.246 3 K C -1.405 175.226 176.600 0.051 0.000 0.954 3 K CA -0.618 55.700 56.287 0.052 0.000 0.824 3 K CB 1.232 33.762 32.500 0.050 0.000 1.167 3 K HN -0.629 7.557 8.250 0.033 0.083 0.431 4 D N 2.749 123.189 120.400 0.066 0.000 2.449 4 D HA 0.310 4.981 4.640 0.052 0.000 0.250 4 D C -0.969 175.367 176.300 0.060 0.000 1.050 4 D CA -2.409 51.632 54.000 0.067 0.000 1.024 4 D CB 2.070 42.929 40.800 0.097 0.000 1.218 4 D HN 0.072 8.489 8.370 0.079 0.000 0.566 5 P HA -0.012 4.426 4.420 0.030 0.000 0.222 5 P C -0.499 176.830 177.300 0.049 0.000 1.153 5 P CA 1.325 64.450 63.100 0.042 0.000 0.798 5 P CB 0.692 32.414 31.700 0.038 0.000 0.796 6 N N -2.103 116.653 118.700 0.094 0.000 2.376 6 N HA -0.089 4.704 4.740 0.090 0.000 0.177 6 N C -0.101 175.421 175.510 0.019 0.000 1.024 6 N CA 0.314 53.446 53.050 0.135 0.000 0.893 6 N CB -0.300 38.346 38.487 0.265 0.000 0.980 6 N HN -0.202 8.222 8.380 0.110 0.022 0.439 7 A N 1.450 124.293 122.820 0.037 0.000 2.475 7 A HA -0.012 3.961 4.320 -0.578 0.000 0.239 7 A C -2.295 175.161 177.584 -0.213 0.000 1.087 7 A CA -0.885 51.040 52.037 -0.186 0.000 0.779 7 A CB -0.773 18.249 19.000 0.038 0.000 1.036 7 A HN -0.467 7.637 8.150 0.122 0.119 0.506 8 P HA 0.060 4.430 4.420 -0.084 0.000 0.277 8 P C -0.844 176.551 177.300 0.158 0.000 1.240 8 P CA -0.897 62.201 63.100 -0.004 0.000 0.798 8 P CB 0.568 32.311 31.700 0.072 0.000 0.979 9 K N 0.657 121.070 120.400 0.022 0.000 2.380 9 K HA -0.125 4.165 4.320 -0.050 0.000 0.267 9 K C 0.195 176.573 176.600 -0.369 0.000 0.990 9 K CA -0.012 56.221 56.287 -0.090 0.000 0.946 9 K CB 0.762 33.205 32.500 -0.095 0.000 0.937 9 K HN 0.027 8.275 8.250 -0.003 0.000 0.491 10 R N 1.203 121.477 120.500 -0.377 0.000 2.861 10 R HA -0.160 3.643 4.340 -0.895 0.000 0.268 10 R C -1.278 174.555 176.300 -0.778 0.000 1.027 10 R CA -0.598 55.113 56.100 -0.649 0.000 1.163 10 R CB -0.887 29.216 30.300 -0.328 0.000 1.060 10 R HN 0.171 8.317 8.270 -0.207 0.000 0.483 11 P HA 0.190 4.334 4.420 -0.460 0.000 0.275 11 P C -1.504 175.605 177.300 -0.318 0.000 1.276 11 P CA -1.664 61.157 63.100 -0.465 0.000 0.782 11 P CB -0.520 31.017 31.700 -0.270 0.000 0.851 12 P HA 0.034 4.247 4.420 -0.345 0.000 0.274 12 P C -1.623 175.635 177.300 -0.070 0.000 1.231 12 P CA -0.903 62.099 63.100 -0.164 0.000 0.790 12 P CB 1.006 32.703 31.700 -0.005 0.000 0.951 13 S N -1.106 114.585 115.700 -0.015 0.000 2.578 13 S HA 0.060 4.567 4.470 0.063 0.000 0.301 13 S C 1.046 175.724 174.600 0.131 0.000 1.091 13 S CA -1.922 56.323 58.200 0.074 0.000 1.032 13 S CB 2.182 65.427 63.200 0.076 0.000 1.064 13 S HN -0.067 8.230 8.310 -0.023 0.000 0.508 14 A N 7.046 129.966 122.820 0.166 0.000 1.883 14 A HA -0.214 4.220 4.320 0.191 0.000 0.217 14 A C 1.231 178.642 177.584 -0.289 0.000 1.186 14 A CA 3.022 55.159 52.037 0.167 0.000 0.624 14 A CB -0.511 18.793 19.000 0.506 0.000 0.822 14 A HN 0.666 8.931 8.150 0.192 0.000 0.444 15 F N -2.008 117.689 119.950 -0.423 0.000 2.269 15 F HA -0.303 3.091 4.527 -1.889 0.000 0.301 15 F C 1.071 176.627 175.800 -0.407 0.000 1.082 15 F CA 1.237 58.746 58.000 -0.818 0.000 1.360 15 F CB -0.039 38.764 39.000 -0.329 0.000 1.041 15 F HN -0.073 8.345 8.300 0.197 0.000 0.512 16 F N -0.471 119.230 119.950 -0.415 0.000 2.206 16 F HA -0.314 3.910 4.527 -0.505 0.000 0.298 16 F C 1.061 176.612 175.800 -0.414 0.000 1.090 16 F CA 3.576 61.334 58.000 -0.404 0.000 1.323 16 F CB 0.137 39.017 39.000 -0.201 0.000 1.028 16 F HN -0.921 7.279 8.300 0.088 0.152 0.492 17 L N -0.422 120.631 121.223 -0.284 0.000 1.937 17 L HA -0.427 3.757 4.340 -0.260 0.000 0.213 17 L C 1.391 177.879 176.870 -0.636 0.000 1.077 17 L CA 3.968 58.597 54.840 -0.352 0.000 0.758 17 L CB -0.668 41.315 42.059 -0.127 0.000 0.888 17 L HN -0.285 7.747 8.230 -0.168 0.098 0.433 18 F N -0.305 119.029 119.950 -1.027 0.000 2.063 18 F HA -0.448 3.822 4.527 -0.806 -0.227 0.297 18 F C 2.225 177.715 175.800 -0.518 0.000 1.099 18 F CA 3.240 60.750 58.000 -0.817 0.000 1.220 18 F CB -0.353 38.089 39.000 -0.929 0.000 0.972 18 F HN -0.645 7.137 8.300 -0.863 0.000 0.487 19 C N -1.968 116.893 119.300 -0.732 0.000 2.446 19 C HA -0.602 3.452 4.460 -0.676 0.000 0.277 19 C C 1.708 176.296 174.990 -0.671 0.000 1.275 19 C CA 3.603 62.175 59.018 -0.744 0.000 1.727 19 C CB 0.078 27.248 27.740 -0.950 0.000 2.010 19 C HN -0.189 7.591 8.230 -0.750 0.000 0.486 20 S N -0.258 114.994 115.700 -0.747 0.000 2.400 20 S HA -0.303 3.779 4.470 -0.647 0.000 0.232 20 S C 1.738 176.048 174.600 -0.483 0.000 1.025 20 S CA 3.429 61.241 58.200 -0.646 0.000 0.993 20 S CB -0.083 62.713 63.200 -0.674 0.000 0.808 20 S HN 0.057 7.686 8.310 -0.820 0.190 0.478 21 E N -1.638 118.235 120.200 -0.544 0.000 2.276 21 E HA -0.031 4.084 4.350 -0.393 0.000 0.193 21 E C 1.367 177.574 176.600 -0.655 0.000 0.983 21 E CA 1.365 57.438 56.400 -0.546 0.000 0.861 21 E CB 0.470 29.817 29.700 -0.588 0.000 0.817 21 E HN -0.340 7.526 8.360 -0.623 0.121 0.485 22 H N -1.491 117.280 119.070 -0.499 0.000 2.505 22 H HA 0.259 4.625 4.556 -0.316 0.000 0.289 22 H C 0.339 175.467 175.328 -0.333 0.000 1.052 22 H CA -0.135 55.653 56.048 -0.433 0.000 1.156 22 H CB 0.052 29.408 29.762 -0.678 0.000 1.507 22 H HN -0.381 7.420 8.280 -0.634 0.099 0.548 23 R N 1.731 122.083 120.500 -0.247 0.000 2.080 23 R HA 0.164 4.396 4.340 -0.180 0.000 0.222 23 R C -1.304 174.918 176.300 -0.131 0.000 1.107 23 R CA 4.281 60.261 56.100 -0.199 0.000 0.980 23 R CB -0.810 29.338 30.300 -0.253 0.000 0.879 23 R HN -0.529 7.469 8.270 -0.318 0.081 0.439 24 P HA 0.025 4.402 4.420 -0.073 0.000 0.241 24 P C 0.215 177.481 177.300 -0.055 0.000 1.191 24 P CA 1.492 64.540 63.100 -0.087 0.000 0.771 24 P CB -0.745 30.898 31.700 -0.095 0.000 0.929 25 K N -2.117 118.252 120.400 -0.051 0.000 2.166 25 K HA -0.031 4.285 4.320 -0.007 0.000 0.201 25 K C 1.412 178.027 176.600 0.024 0.000 1.052 25 K CA 1.982 58.265 56.287 -0.008 0.000 0.969 25 K CB 0.056 32.565 32.500 0.015 0.000 0.761 25 K HN -0.257 7.878 8.250 -0.077 0.068 0.459 26 I N -3.358 117.219 120.570 0.010 0.000 2.676 26 I HA -0.244 3.991 4.170 0.109 0.000 0.259 26 I C 1.037 177.211 176.117 0.096 0.000 1.194 26 I CA 1.099 62.428 61.300 0.048 0.000 1.473 26 I CB -0.709 37.267 38.000 -0.040 0.000 1.096 26 I HN -0.785 7.409 8.210 -0.026 0.000 0.443 27 K N -3.752 116.673 120.400 0.040 0.000 2.366 27 K HA -0.104 4.398 4.320 0.066 -0.142 0.198 27 K C 1.218 177.844 176.600 0.044 0.000 1.044 27 K CA 1.683 57.995 56.287 0.043 0.000 0.973 27 K CB 0.202 32.701 32.500 -0.001 0.000 0.767 27 K HN -0.685 7.531 8.250 0.005 0.037 0.475 28 S N -0.650 115.071 115.700 0.036 0.000 2.362 28 S HA -0.163 4.305 4.470 -0.003 0.000 0.221 28 S C 1.290 175.882 174.600 -0.013 0.000 1.032 28 S CA 2.861 61.066 58.200 0.008 0.000 0.973 28 S CB 0.056 63.258 63.200 0.003 0.000 0.849 28 S HN -0.674 7.509 8.310 0.039 0.151 0.465 29 E N -1.512 118.688 120.200 0.000 0.000 2.476 29 E HA -0.039 4.199 4.350 -0.187 0.000 0.191 29 E C -1.109 175.158 176.600 -0.554 0.000 1.064 29 E CA 0.807 57.092 56.400 -0.192 0.000 0.866 29 E CB 0.595 30.229 29.700 -0.110 0.000 0.952 29 E HN -0.483 7.923 8.360 0.076 0.000 0.492 30 H N -1.991 117.074 119.070 -0.010 0.000 2.750 30 H HA 0.338 4.890 4.556 -0.005 0.000 0.261 30 H C -2.211 173.111 175.328 -0.010 0.000 1.387 30 H CA -2.875 53.169 56.048 -0.008 0.000 1.557 30 H CB 0.835 30.593 29.762 -0.007 0.000 1.756 30 H HN -0.605 7.520 8.280 0.079 0.202 0.580 31 P HA 0.121 4.557 4.420 0.026 0.000 0.271 31 P C 0.684 178.006 177.300 0.037 0.000 1.226 31 P CA 0.576 63.693 63.100 0.028 0.000 0.765 31 P CB -0.109 31.593 31.700 0.003 0.000 0.835 32 G N 3.582 112.400 108.800 0.029 0.000 2.234 32 G HA2 -0.234 3.734 3.960 0.014 0.000 0.235 32 G HA3 -0.234 3.740 3.960 0.024 0.000 0.235 32 G C -0.156 174.761 174.900 0.027 0.000 0.997 32 G CA -0.386 44.729 45.100 0.024 0.000 0.623 32 G HN 0.117 8.421 8.290 0.024 0.000 0.514 33 L N 4.282 125.533 121.223 0.046 0.000 2.791 33 L HA -0.130 4.224 4.340 0.024 0.000 0.276 33 L C 0.308 177.180 176.870 0.003 0.000 1.136 33 L CA 0.102 54.959 54.840 0.028 0.000 1.008 33 L CB -1.064 41.022 42.059 0.045 0.000 1.348 33 L HN -0.471 7.605 8.230 0.070 0.196 0.476 34 S N 6.462 122.162 115.700 -0.000 0.000 2.680 34 S HA -0.119 4.348 4.470 -0.005 0.000 0.249 34 S C 0.956 175.548 174.600 -0.014 0.000 1.358 34 S CA 0.223 58.420 58.200 -0.005 0.000 0.963 34 S CB 0.590 63.791 63.200 0.001 0.000 0.984 34 S HN -0.275 8.037 8.310 0.004 0.000 0.584 35 I N -2.549 118.014 120.570 -0.011 0.000 3.806 35 I HA 0.044 4.194 4.170 -0.035 0.000 0.321 35 I C 0.255 176.375 176.117 0.005 0.000 1.315 35 I CA -1.189 60.101 61.300 -0.017 0.000 1.148 35 I CB -2.107 35.882 38.000 -0.018 0.000 1.028 35 I HN 0.323 8.529 8.210 -0.005 0.000 0.415 36 G N -0.601 108.204 108.800 0.008 0.000 2.662 36 G HA2 0.059 4.044 3.960 0.041 0.000 0.207 36 G HA3 0.059 4.031 3.960 0.020 0.000 0.207 36 G C 0.077 174.988 174.900 0.018 0.000 1.154 36 G CA 0.577 45.691 45.100 0.023 0.000 0.837 36 G HN -0.670 7.527 8.290 0.001 0.093 0.580 37 D N 1.229 121.626 120.400 -0.004 0.000 2.097 37 D HA -0.243 4.392 4.640 -0.010 0.000 0.195 37 D C 2.058 178.338 176.300 -0.034 0.000 0.989 37 D CA 4.216 58.203 54.000 -0.023 0.000 0.827 37 D CB 0.021 40.793 40.800 -0.047 0.000 0.966 37 D HN -0.431 7.934 8.370 -0.008 0.000 0.456 38 T N -0.157 114.368 114.554 -0.048 0.000 2.915 38 T HA -0.263 4.039 4.350 -0.082 0.000 0.269 38 T C 0.842 175.552 174.700 0.016 0.000 1.071 38 T CA 3.250 65.318 62.100 -0.053 0.000 1.132 38 T CB -0.526 68.297 68.868 -0.075 0.000 0.878 38 T HN -0.500 7.712 8.240 -0.047 0.000 0.479 39 A N 0.069 122.918 122.820 0.047 0.000 2.014 39 A HA -0.156 4.262 4.320 0.163 0.000 0.218 39 A C 1.817 179.537 177.584 0.226 0.000 1.163 39 A CA 2.760 54.893 52.037 0.159 0.000 0.652 39 A CB -0.744 18.341 19.000 0.143 0.000 0.808 39 A HN 0.382 8.429 8.150 0.024 0.118 0.449 40 K N -1.400 119.072 120.400 0.119 0.000 2.076 40 K HA -0.255 4.120 4.320 0.092 0.000 0.204 40 K C 2.461 179.119 176.600 0.097 0.000 1.051 40 K CA 3.052 59.393 56.287 0.090 0.000 0.949 40 K CB -0.041 32.485 32.500 0.043 0.000 0.726 40 K HN -0.317 7.836 8.250 0.073 0.141 0.443 41 K N 0.088 120.534 120.400 0.077 0.000 2.001 41 K HA -0.288 4.067 4.320 0.058 0.000 0.208 41 K C 2.456 179.153 176.600 0.162 0.000 1.048 41 K CA 3.178 59.509 56.287 0.074 0.000 0.932 41 K CB 0.036 32.543 32.500 0.012 0.000 0.715 41 K HN -0.508 7.773 8.250 0.051 0.000 0.437 42 L N -1.633 119.723 121.223 0.222 0.000 2.013 42 L HA -0.303 4.313 4.340 0.460 0.000 0.212 42 L C 2.062 179.311 176.870 0.631 0.000 1.073 42 L CA 3.725 58.846 54.840 0.467 0.000 0.753 42 L CB -0.416 41.853 42.059 0.350 0.000 0.890 42 L HN 0.144 8.465 8.230 0.152 0.000 0.432 43 G N -3.890 105.242 108.800 0.554 0.000 2.462 43 G HA2 -0.425 3.825 3.960 0.484 0.000 0.220 43 G HA3 -0.425 3.567 3.960 0.054 0.000 0.220 43 G C 1.149 176.144 174.900 0.158 0.000 1.121 43 G CA 2.212 47.502 45.100 0.317 0.000 0.758 43 G HN -0.286 8.304 8.290 0.500 0.000 0.559 44 E N 1.113 121.396 120.200 0.139 0.000 2.107 44 E HA -0.121 4.240 4.350 0.018 0.000 0.191 44 E C 0.995 177.624 176.600 0.048 0.000 0.982 44 E CA 2.325 58.761 56.400 0.060 0.000 0.809 44 E CB -0.140 29.594 29.700 0.056 0.000 0.756 44 E HN -0.204 8.106 8.360 0.176 0.155 0.459 45 M N -2.207 117.463 119.600 0.118 0.000 2.287 45 M HA -0.147 4.356 4.480 0.038 0.000 0.266 45 M C 1.741 177.965 176.300 -0.126 0.000 1.079 45 M CA 2.721 58.071 55.300 0.083 0.000 1.146 45 M CB 0.684 33.449 32.600 0.276 0.000 1.374 45 M HN -0.653 7.657 8.290 0.206 0.104 0.435 46 W N 0.674 121.626 121.300 -0.581 0.000 2.333 46 W HA -0.449 3.194 4.660 -1.696 0.000 0.316 46 W C 2.342 178.616 176.519 -0.409 0.000 1.215 46 W CA 2.731 59.483 57.345 -0.989 0.000 1.278 46 W CB 0.149 29.223 29.460 -0.642 0.000 1.154 46 W HN 0.905 9.006 8.180 0.069 0.120 0.486 47 S N -3.773 111.707 115.700 -0.367 0.000 2.547 47 S HA -0.194 3.932 4.470 -0.575 0.000 0.235 47 S C 0.631 175.050 174.600 -0.301 0.000 0.980 47 S CA 2.072 60.035 58.200 -0.394 0.000 0.941 47 S CB -0.425 62.658 63.200 -0.195 0.000 0.763 47 S HN -0.596 7.652 8.310 -0.104 0.000 0.532 48 E N -1.476 118.580 120.200 -0.241 0.000 2.473 48 E HA 0.108 4.373 4.350 -0.142 0.000 0.204 48 E C 0.106 176.610 176.600 -0.160 0.000 0.994 48 E CA -0.332 55.974 56.400 -0.156 0.000 0.945 48 E CB 0.671 30.323 29.700 -0.080 0.000 0.990 48 E HN -0.486 7.512 8.360 -0.236 0.220 0.493 49 Q N 0.341 119.998 119.800 -0.238 0.000 2.392 49 Q HA -0.033 4.281 4.340 -0.044 0.000 0.262 49 Q C -0.599 175.303 176.000 -0.163 0.000 1.003 49 Q CA 0.817 56.530 55.803 -0.151 0.000 0.888 49 Q CB 0.766 29.400 28.738 -0.174 0.000 1.260 49 Q HN -0.419 7.510 8.270 -0.355 0.128 0.435 50 S N 3.151 118.811 115.700 -0.068 0.000 2.337 50 S HA 0.038 4.449 4.470 -0.097 0.000 0.258 50 S C 0.556 175.130 174.600 -0.042 0.000 1.178 50 S CA -0.924 57.237 58.200 -0.064 0.000 1.023 50 S CB 1.302 64.487 63.200 -0.025 0.000 1.136 50 S HN -0.135 8.168 8.310 -0.013 0.000 0.458 51 A N -2.225 120.585 122.820 -0.017 0.000 2.119 51 A HA -0.083 4.233 4.320 -0.006 0.000 0.216 51 A C 2.110 179.716 177.584 0.036 0.000 1.152 51 A CA 1.871 53.909 52.037 0.001 0.000 0.708 51 A CB -0.559 18.437 19.000 -0.005 0.000 0.805 51 A HN 0.286 8.426 8.150 -0.018 0.000 0.460 52 K N -0.246 120.186 120.400 0.054 0.000 2.026 52 K HA -0.244 4.109 4.320 0.055 0.000 0.208 52 K C 0.336 177.035 176.600 0.166 0.000 1.048 52 K CA 2.185 58.523 56.287 0.085 0.000 0.929 52 K CB 0.292 32.847 32.500 0.092 0.000 0.713 52 K HN -0.609 7.626 8.250 0.040 0.039 0.439 53 D N -2.899 117.663 120.400 0.270 0.000 2.749 53 D HA 0.187 5.253 4.640 0.709 0.000 0.338 53 D C -1.980 174.728 176.300 0.680 0.000 1.236 53 D CA 0.480 54.845 54.000 0.608 0.000 0.845 53 D CB -0.444 40.746 40.800 0.650 0.000 1.080 53 D HN 0.053 8.540 8.370 0.195 0.000 0.497 54 K N -2.553 118.158 120.400 0.517 0.000 2.325 54 K HA 0.022 4.738 4.320 0.661 0.000 0.139 54 K C 0.570 177.324 176.600 0.255 0.000 2.050 54 K CA 1.590 58.066 56.287 0.316 0.000 1.231 54 K CB 1.672 34.030 32.500 -0.237 0.000 2.204 54 K HN -0.501 7.955 8.250 0.344 0.000 0.512 55 Q N -0.076 119.797 119.800 0.122 0.000 2.020 55 Q HA 0.022 4.400 4.340 0.064 0.000 0.198 55 Q C -0.799 175.233 176.000 0.054 0.000 0.974 55 Q CA 4.252 60.094 55.803 0.065 0.000 0.829 55 Q CB -1.534 27.214 28.738 0.017 0.000 0.894 55 Q HN -0.634 7.695 8.270 0.099 0.000 0.433 56 P HA -0.032 4.350 4.420 -0.063 0.000 0.237 56 P C -0.948 176.269 177.300 -0.138 0.000 1.178 56 P CA 2.050 65.065 63.100 -0.142 0.000 0.766 56 P CB -0.552 30.981 31.700 -0.278 0.000 0.876 57 Y N -2.700 117.722 120.300 0.205 0.000 2.436 57 Y HA -0.022 4.621 4.550 0.155 0.000 0.288 57 Y C 1.306 177.340 175.900 0.223 0.000 1.112 57 Y CA 1.468 59.706 58.100 0.230 0.000 1.220 57 Y CB 0.408 39.101 38.460 0.388 0.000 1.073 57 Y HN -0.474 7.754 8.280 0.206 0.175 0.552 58 E N -0.941 119.501 120.200 0.403 0.000 2.230 58 E HA -0.229 4.304 4.350 0.305 0.000 0.192 58 E C 2.226 178.930 176.600 0.173 0.000 0.987 58 E CA 2.421 58.995 56.400 0.291 0.000 0.841 58 E CB -0.828 29.037 29.700 0.275 0.000 0.783 58 E HN -0.553 8.049 8.360 0.404 0.000 0.481 59 Q N -2.276 117.605 119.800 0.134 0.000 2.444 59 Q HA -0.134 4.251 4.340 0.076 0.000 0.206 59 Q C 0.490 176.533 176.000 0.072 0.000 0.948 59 Q CA 1.519 57.371 55.803 0.081 0.000 0.946 59 Q CB -0.028 28.742 28.738 0.052 0.000 1.027 59 Q HN -0.607 7.725 8.270 0.143 0.023 0.513 60 K N -3.090 117.367 120.400 0.096 0.000 2.365 60 K HA 0.071 4.423 4.320 0.054 0.000 0.195 60 K C 0.246 176.895 176.600 0.081 0.000 1.079 60 K CA 0.550 56.885 56.287 0.079 0.000 0.979 60 K CB 0.518 33.073 32.500 0.092 0.000 0.929 60 K HN -0.665 7.485 8.250 0.136 0.181 0.523 61 A N -2.320 120.563 122.820 0.105 0.000 2.035 61 A HA 0.048 4.396 4.320 0.046 0.000 0.208 61 A C 0.884 178.505 177.584 0.062 0.000 1.206 61 A CA 1.560 53.642 52.037 0.076 0.000 0.773 61 A CB 1.101 20.165 19.000 0.106 0.000 0.878 61 A HN -0.665 7.567 8.150 0.137 0.000 0.469 62 A N -0.657 122.213 122.820 0.083 0.000 1.898 62 A HA -0.372 3.987 4.320 0.065 0.000 0.216 62 A C 1.232 178.849 177.584 0.055 0.000 1.181 62 A CA 3.591 55.670 52.037 0.070 0.000 0.620 62 A CB -0.560 18.489 19.000 0.081 0.000 0.819 62 A HN -0.060 8.153 8.150 0.105 0.000 0.442 63 K N -4.575 115.857 120.400 0.053 0.000 2.487 63 K HA -0.095 4.251 4.320 0.044 0.000 0.192 63 K C 0.302 176.928 176.600 0.043 0.000 1.027 63 K CA 1.486 57.800 56.287 0.045 0.000 1.054 63 K CB -0.065 32.459 32.500 0.041 0.000 0.824 63 K HN 0.133 8.419 8.250 0.060 0.000 0.510 64 L N -2.079 119.167 121.223 0.038 0.000 2.515 64 L HA 0.104 4.467 4.340 0.039 0.000 0.223 64 L C 1.068 177.956 176.870 0.030 0.000 1.079 64 L CA 0.846 55.703 54.840 0.027 0.000 0.857 64 L CB 0.372 42.432 42.059 0.002 0.000 1.050 64 L HN -0.632 7.411 8.230 0.039 0.210 0.476 65 K N 1.151 121.568 120.400 0.027 0.000 2.044 65 K HA -0.329 3.994 4.320 0.005 0.000 0.204 65 K C 1.988 178.648 176.600 0.100 0.000 1.049 65 K CA 3.839 60.150 56.287 0.040 0.000 0.945 65 K CB 0.117 32.630 32.500 0.022 0.000 0.724 65 K HN 0.013 8.281 8.250 0.030 0.000 0.440 66 E N -2.185 118.060 120.200 0.075 0.000 2.106 66 E HA -0.274 4.117 4.350 0.068 0.000 0.192 66 E C 2.055 178.703 176.600 0.080 0.000 0.984 66 E CA 2.425 58.867 56.400 0.070 0.000 0.806 66 E CB -0.109 29.622 29.700 0.051 0.000 0.750 66 E HN -0.746 7.649 8.360 0.060 0.000 0.458 67 K N -2.485 117.967 120.400 0.087 0.000 2.288 67 K HA -0.209 4.146 4.320 0.059 0.000 0.201 67 K C 1.531 178.205 176.600 0.124 0.000 1.048 67 K CA 1.828 58.165 56.287 0.084 0.000 0.956 67 K CB -0.442 32.103 32.500 0.074 0.000 0.746 67 K HN -0.114 8.172 8.250 0.080 0.011 0.461 68 Y N -0.256 120.038 120.300 -0.009 0.000 2.314 68 Y HA -0.334 4.200 4.550 -0.028 0.000 0.293 68 Y C 1.546 177.442 175.900 -0.007 0.000 1.129 68 Y CA 2.982 61.071 58.100 -0.018 0.000 1.201 68 Y CB -0.017 38.428 38.460 -0.025 0.000 0.999 68 Y HN -0.657 7.610 8.280 0.246 0.160 0.541 69 E N -2.043 118.185 120.200 0.047 0.000 2.153 69 E HA -0.359 3.958 4.350 -0.056 0.000 0.194 69 E C 2.258 178.825 176.600 -0.054 0.000 0.988 69 E CA 3.467 59.854 56.400 -0.023 0.000 0.811 69 E CB -0.518 29.198 29.700 0.027 0.000 0.746 69 E HN -0.400 8.014 8.360 0.124 0.021 0.466 70 K N -1.520 118.863 120.400 -0.030 0.000 2.242 70 K HA -0.056 4.251 4.320 -0.022 0.000 0.200 70 K C 1.995 178.572 176.600 -0.038 0.000 1.050 70 K CA 2.425 58.698 56.287 -0.023 0.000 0.981 70 K CB 0.064 32.565 32.500 0.003 0.000 0.795 70 K HN -0.699 7.532 8.250 -0.002 0.018 0.477 71 D N 1.534 121.899 120.400 -0.059 0.000 2.078 71 D HA -0.245 4.390 4.640 -0.007 0.000 0.193 71 D C 2.253 178.476 176.300 -0.128 0.000 0.990 71 D CA 4.393 58.351 54.000 -0.071 0.000 0.827 71 D CB -0.014 40.744 40.800 -0.070 0.000 0.975 71 D HN -0.212 8.065 8.370 -0.045 0.066 0.451 72 I N -1.461 118.905 120.570 -0.339 0.000 2.194 72 I HA -0.487 3.511 4.170 -0.287 0.000 0.246 72 I C 1.600 177.652 176.117 -0.109 0.000 1.093 72 I CA 2.720 63.820 61.300 -0.333 0.000 1.355 72 I CB -1.016 36.616 38.000 -0.613 0.000 1.046 72 I HN 0.142 7.951 8.210 -0.477 0.115 0.413 73 A N -0.911 121.853 122.820 -0.093 0.000 1.845 73 A HA -0.348 3.949 4.320 -0.039 0.000 0.215 73 A C 1.832 179.414 177.584 -0.003 0.000 1.195 73 A CA 3.197 55.211 52.037 -0.039 0.000 0.616 73 A CB -1.007 17.972 19.000 -0.036 0.000 0.832 73 A HN -0.673 7.396 8.150 -0.126 0.005 0.443 74 A N -2.202 120.627 122.820 0.015 0.000 1.978 74 A HA -0.264 4.062 4.320 0.011 0.000 0.220 74 A C 2.193 179.814 177.584 0.063 0.000 1.170 74 A CA 2.708 54.767 52.037 0.037 0.000 0.636 74 A CB -0.532 18.503 19.000 0.058 0.000 0.810 74 A HN -0.127 8.023 8.150 0.002 0.000 0.448 75 Y N -2.172 118.091 120.300 -0.062 0.000 2.475 75 Y HA -0.184 4.344 4.550 -0.035 0.000 0.289 75 Y C 1.259 177.128 175.900 -0.050 0.000 1.121 75 Y CA 2.405 60.474 58.100 -0.051 0.000 1.257 75 Y CB 0.368 38.790 38.460 -0.063 0.000 1.026 75 Y HN -0.012 8.273 8.280 0.180 0.103 0.555 76 R N -0.558 119.970 120.500 0.046 0.000 2.082 76 R HA -0.237 4.114 4.340 0.018 0.000 0.228 76 R C 0.186 176.462 176.300 -0.040 0.000 1.140 76 R CA 1.998 58.098 56.100 0.000 0.000 0.920 76 R CB 0.913 31.207 30.300 -0.011 0.000 0.828 76 R HN -0.184 7.868 8.270 0.053 0.250 0.430 77 A N -2.580 120.215 122.820 -0.042 0.000 3.426 77 A HA 0.189 4.467 4.320 -0.071 0.000 0.222 77 A C -1.159 176.399 177.584 -0.044 0.000 1.090 77 A CA -0.125 51.882 52.037 -0.051 0.000 1.026 77 A CB 0.104 19.083 19.000 -0.036 0.000 1.342 77 A HN -0.362 7.769 8.150 -0.031 0.000 0.695 78 K N 0.000 120.370 120.400 -0.050 0.000 2.780 78 K HA 0.000 4.305 4.320 -0.026 0.000 0.191 78 K CA 0.000 56.266 56.287 -0.036 0.000 0.838 78 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 78 K HN 0.000 8.210 8.250 -0.067 0.000 0.543