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 2h73_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDKIIHLTDD SFDTDVLKAD GAILVDFWAE WCGPCKMIAP ILEEIADEYQ DATA SEQUENCE GKLTVAKLNI DQNPGTAPKY GIRGIPTLLL FKNGEVAATK VGALSKGQLK DATA SEQUENCE EFLDANLA 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 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1 S C 0.000 174.685 174.600 0.141 0.000 1.055 1 S CA 0.000 58.288 58.200 0.146 0.000 1.107 1 S CB 0.000 63.208 63.200 0.013 0.000 0.593 2 D N 0.840 121.279 120.400 0.065 0.000 2.133 2 D HA -0.112 4.528 4.640 0.001 0.000 0.192 2 D C 1.191 177.501 176.300 0.016 0.000 1.001 2 D CA 1.789 55.812 54.000 0.038 0.000 0.844 2 D CB 0.127 40.938 40.800 0.018 0.000 0.944 2 D HN 0.494 8.864 8.370 -0.000 0.000 0.447 3 K N -0.734 119.661 120.400 -0.009 0.000 2.354 3 K HA 0.193 4.513 4.320 0.001 0.000 0.194 3 K C 0.656 177.213 176.600 -0.072 0.000 1.045 3 K CA -0.218 56.051 56.287 -0.030 0.000 1.026 3 K CB 1.195 33.682 32.500 -0.022 0.000 0.866 3 K HN 0.194 8.444 8.250 -0.000 0.000 0.530 4 I N 2.568 123.068 120.570 -0.115 0.000 2.474 4 I HA 0.092 4.262 4.170 0.001 0.000 0.287 4 I C 0.363 176.282 176.117 -0.331 0.000 1.048 4 I CA -0.404 60.755 61.300 -0.235 0.000 1.383 4 I CB 0.765 38.577 38.000 -0.314 0.000 1.412 4 I HN -0.090 8.120 8.210 -0.000 0.000 0.531 5 I N 5.868 126.270 120.570 -0.280 0.000 2.474 5 I HA 0.110 4.281 4.170 0.001 0.000 0.287 5 I C 0.086 175.997 176.117 -0.342 0.000 1.048 5 I CA -0.358 60.806 61.300 -0.227 0.000 1.383 5 I CB 0.281 38.193 38.000 -0.148 0.000 1.412 5 I HN 0.451 8.661 8.210 -0.000 0.000 0.531 6 H N 7.376 126.441 119.070 -0.008 0.000 2.641 6 H HA 0.408 4.963 4.556 -0.001 0.000 0.295 6 H C -0.299 175.048 175.328 0.031 0.000 1.070 6 H CA -0.479 55.585 56.048 0.026 0.000 1.257 6 H CB 0.995 30.779 29.762 0.038 0.000 1.393 6 H HN 0.374 8.654 8.280 -0.000 0.000 0.464 7 L N 2.483 123.771 121.223 0.109 0.000 2.421 7 L HA 0.310 4.651 4.340 0.001 0.000 0.263 7 L C 1.126 178.075 176.870 0.131 0.000 1.122 7 L CA -0.410 54.489 54.840 0.098 0.000 0.804 7 L CB 1.240 43.363 42.059 0.106 0.000 1.150 7 L HN 0.600 8.830 8.230 -0.000 0.000 0.457 8 T N -4.207 110.427 114.554 0.133 0.000 2.907 8 T HA 0.265 4.616 4.350 0.001 0.000 0.290 8 T C 0.377 175.171 174.700 0.156 0.000 1.066 8 T CA -0.798 61.374 62.100 0.120 0.000 1.012 8 T CB 1.688 70.606 68.868 0.084 0.000 1.184 8 T HN 0.442 8.682 8.240 -0.000 0.000 0.522 9 D N 0.674 121.138 120.400 0.108 0.000 2.116 9 D HA -0.117 4.523 4.640 0.001 0.000 0.193 9 D C 1.528 177.906 176.300 0.130 0.000 0.998 9 D CA 1.515 55.574 54.000 0.099 0.000 0.836 9 D CB -0.134 40.695 40.800 0.048 0.000 0.951 9 D HN 0.618 8.988 8.370 -0.000 0.000 0.449 10 D N -0.281 120.178 120.400 0.099 0.000 2.183 10 D HA -0.082 4.559 4.640 0.001 0.000 0.203 10 D C 1.928 178.286 176.300 0.097 0.000 0.969 10 D CA 0.921 54.974 54.000 0.087 0.000 0.842 10 D CB -0.210 40.624 40.800 0.057 0.000 0.957 10 D HN 0.227 8.597 8.370 -0.000 0.000 0.484 11 S N -0.568 115.193 115.700 0.102 0.000 2.593 11 S HA -0.005 4.465 4.470 0.001 0.000 0.217 11 S C 1.647 176.289 174.600 0.070 0.000 0.966 11 S CA -0.476 57.764 58.200 0.068 0.000 0.914 11 S CB -0.410 62.816 63.200 0.042 0.000 0.776 11 S HN 0.079 8.389 8.310 -0.000 0.000 0.523 12 F N 4.210 124.161 119.950 0.002 0.000 2.075 12 F HA -0.126 4.402 4.527 0.002 0.000 0.297 12 F C 1.912 177.695 175.800 -0.028 0.000 1.113 12 F CA 2.296 60.288 58.000 -0.014 0.000 1.218 12 F CB -0.598 38.426 39.000 0.041 0.000 0.984 12 F HN 0.363 8.663 8.300 -0.000 0.000 0.472 13 D N -0.911 119.579 120.400 0.150 0.000 2.269 13 D HA -0.284 4.356 4.640 0.001 0.000 0.191 13 D C 1.988 178.248 176.300 -0.068 0.000 1.007 13 D CA 2.597 56.631 54.000 0.057 0.000 0.855 13 D CB -1.504 39.346 40.800 0.083 0.000 0.979 13 D HN 0.271 8.641 8.370 -0.000 0.000 0.452 14 T N -0.077 114.445 114.554 -0.054 0.000 2.708 14 T HA -0.111 4.239 4.350 0.001 0.000 0.266 14 T C 1.303 175.923 174.700 -0.134 0.000 1.037 14 T CA 1.660 63.718 62.100 -0.069 0.000 1.146 14 T CB -0.445 68.402 68.868 -0.036 0.000 0.865 14 T HN 0.176 8.416 8.240 -0.000 0.000 0.435 15 D N 0.136 120.423 120.400 -0.189 0.000 2.183 15 D HA 0.014 4.655 4.640 0.001 0.000 0.203 15 D C 1.991 178.074 176.300 -0.361 0.000 0.969 15 D CA 0.659 54.518 54.000 -0.235 0.000 0.842 15 D CB 0.059 40.728 40.800 -0.219 0.000 0.957 15 D HN 0.273 8.643 8.370 -0.000 0.000 0.484 16 V N -0.074 119.503 119.914 -0.561 0.000 2.854 16 V HA 0.062 4.182 4.120 0.001 0.000 0.236 16 V C 2.327 178.134 176.094 -0.479 0.000 1.157 16 V CA 0.148 61.995 62.300 -0.755 0.000 1.187 16 V CB 0.004 30.870 31.823 -1.596 0.000 0.949 16 V HN 0.038 8.228 8.190 -0.000 0.000 0.488 17 L N 0.000 121.010 121.223 -0.354 0.000 2.291 17 L HA 0.011 4.351 4.340 0.001 0.000 0.214 17 L C 2.002 178.844 176.870 -0.046 0.000 1.120 17 L CA 1.137 55.920 54.840 -0.095 0.000 0.799 17 L CB -0.267 41.812 42.059 0.033 0.000 0.925 17 L HN 0.256 8.486 8.230 -0.000 0.000 0.446 18 K N -0.031 120.319 120.400 -0.083 0.000 2.358 18 K HA 0.309 4.629 4.320 0.001 0.000 0.200 18 K C 0.466 177.033 176.600 -0.055 0.000 1.030 18 K CA 0.009 56.269 56.287 -0.045 0.000 1.097 18 K CB 0.758 33.237 32.500 -0.035 0.000 0.862 18 K HN 0.064 8.314 8.250 -0.000 0.000 0.534 19 A N 1.962 124.730 122.820 -0.087 0.000 2.440 19 A HA 0.042 4.362 4.320 0.001 0.000 0.251 19 A C -0.088 177.474 177.584 -0.036 0.000 1.089 19 A CA -0.084 51.910 52.037 -0.071 0.000 0.779 19 A CB 0.115 19.054 19.000 -0.102 0.000 1.022 19 A HN 0.057 8.207 8.150 -0.000 0.000 0.492 20 D N 1.598 121.982 120.400 -0.026 0.000 2.608 20 D HA 0.467 5.108 4.640 0.001 0.000 0.224 20 D C 0.578 176.872 176.300 -0.009 0.000 1.123 20 D CA 1.561 55.554 54.000 -0.012 0.000 1.030 20 D CB -0.510 40.284 40.800 -0.009 0.000 1.093 20 D HN 0.918 9.288 8.370 -0.000 0.000 0.497 21 G N 0.291 109.089 108.800 -0.005 0.000 2.351 21 G HA2 0.459 4.419 3.960 0.001 0.000 0.279 21 G HA3 0.459 4.419 3.960 0.001 0.000 0.279 21 G C -1.471 173.434 174.900 0.008 0.000 1.297 21 G CA -0.235 44.865 45.100 0.001 0.000 0.886 21 G HN 0.427 8.717 8.290 -0.000 0.000 0.493 22 A N -0.257 122.569 122.820 0.010 0.000 2.301 22 A HA 0.799 5.120 4.320 0.001 0.000 0.312 22 A C -0.346 177.246 177.584 0.013 0.000 1.182 22 A CA -0.477 51.574 52.037 0.022 0.000 0.826 22 A CB 0.483 19.487 19.000 0.008 0.000 1.134 22 A HN 0.911 9.061 8.150 -0.000 0.000 0.501 23 I N 2.704 123.302 120.570 0.048 0.000 2.569 23 I HA 0.254 4.424 4.170 0.001 0.000 0.290 23 I C -1.150 175.021 176.117 0.089 0.000 1.088 23 I CA -0.483 60.823 61.300 0.011 0.000 1.047 23 I CB 1.643 39.592 38.000 -0.084 0.000 1.237 23 I HN 0.578 8.788 8.210 -0.000 0.000 0.421 24 L N 7.805 129.045 121.223 0.029 0.000 2.264 24 L HA 0.460 4.800 4.340 0.001 0.000 0.287 24 L C -0.604 176.275 176.870 0.014 0.000 1.039 24 L CA -0.212 54.663 54.840 0.058 0.000 0.829 24 L CB 1.094 43.154 42.059 0.002 0.000 1.211 24 L HN 0.318 8.548 8.230 -0.000 0.000 0.427 25 V N 4.126 124.082 119.914 0.070 0.000 2.439 25 V HA 0.319 4.439 4.120 0.001 0.000 0.282 25 V C -0.398 175.618 176.094 -0.131 0.000 1.039 25 V CA -0.586 61.658 62.300 -0.093 0.000 0.913 25 V CB 1.574 33.324 31.823 -0.121 0.000 0.983 25 V HN 0.741 8.931 8.190 -0.000 0.000 0.460 26 D N 4.147 124.436 120.400 -0.186 0.000 2.392 26 D HA 0.376 5.016 4.640 0.001 0.000 0.228 26 D C -0.798 175.477 176.300 -0.043 0.000 1.074 26 D CA -0.309 53.648 54.000 -0.071 0.000 0.838 26 D CB 0.563 41.315 40.800 -0.080 0.000 1.067 26 D HN 0.239 8.609 8.370 -0.000 0.000 0.511 27 F N 4.999 125.067 119.950 0.197 0.000 2.420 27 F HA 0.475 5.003 4.527 0.002 0.000 0.352 27 F C 0.327 176.251 175.800 0.207 0.000 1.108 27 F CA -0.464 57.641 58.000 0.175 0.000 1.162 27 F CB 0.623 39.671 39.000 0.079 0.000 1.118 27 F HN 0.328 8.628 8.300 -0.000 0.000 0.510 28 W N 1.715 123.035 121.300 0.034 0.000 2.923 28 W HA 0.867 5.526 4.660 -0.002 0.000 0.373 28 W C -2.079 174.311 176.519 -0.215 0.000 1.205 28 W CA -1.817 55.464 57.345 -0.107 0.000 1.180 28 W CB 1.274 30.668 29.460 -0.109 0.000 1.477 28 W HN 0.707 8.887 8.180 -0.000 0.000 0.581 29 A N 0.493 122.976 122.820 -0.563 0.000 2.594 29 A HA 0.454 4.774 4.320 0.001 0.000 0.295 29 A C 0.217 177.447 177.584 -0.592 0.000 1.071 29 A CA 0.003 51.427 52.037 -1.021 0.000 0.685 29 A CB 1.926 20.083 19.000 -1.405 0.000 1.285 29 A HN 0.701 8.851 8.150 -0.000 0.000 0.405 30 E N 0.817 120.734 120.200 -0.472 0.000 2.204 30 E HA -0.134 4.217 4.350 0.001 0.000 0.195 30 E C 1.352 177.966 176.600 0.024 0.000 0.990 30 E CA 2.458 58.852 56.400 -0.010 0.000 0.821 30 E CB -0.056 29.669 29.700 0.043 0.000 0.750 30 E HN 0.766 9.126 8.360 -0.000 0.000 0.477 31 W N -0.802 120.540 121.300 0.070 0.000 3.256 31 W HA 0.225 4.886 4.660 0.002 0.000 0.269 31 W C 0.077 176.640 176.519 0.072 0.000 1.310 31 W CA -0.242 57.137 57.345 0.057 0.000 1.673 31 W CB -1.055 28.420 29.460 0.024 0.000 1.115 31 W HN 0.096 8.276 8.180 -0.000 0.000 0.686 32 C N 3.621 122.879 119.300 -0.070 0.000 2.225 32 C HA 0.597 5.058 4.460 0.001 0.000 0.328 32 C C 2.108 177.149 174.990 0.085 0.000 1.187 32 C CA 0.365 59.391 59.018 0.014 0.000 1.665 32 C CB -0.163 27.341 27.740 -0.394 0.000 2.253 32 C HN 0.463 8.693 8.230 -0.000 0.000 0.497 33 G N 6.603 115.489 108.800 0.143 0.000 2.491 33 G HA2 -0.132 3.828 3.960 0.001 0.000 0.218 33 G HA3 -0.132 3.828 3.960 0.001 0.000 0.218 33 G C -0.650 174.284 174.900 0.057 0.000 1.180 33 G CA 1.281 46.438 45.100 0.095 0.000 0.774 33 G HN 0.631 8.921 8.290 -0.000 0.000 0.562 34 P HA -0.048 4.372 4.420 -0.000 0.000 0.216 34 P C 1.965 179.272 177.300 0.012 0.000 1.150 34 P CA 1.152 64.270 63.100 0.030 0.000 0.837 34 P CB -0.197 31.527 31.700 0.040 0.000 0.786 35 C N -0.030 119.287 119.300 0.028 0.000 2.385 35 C HA -0.181 4.279 4.460 0.001 0.000 0.275 35 C C 2.472 177.432 174.990 -0.050 0.000 1.207 35 C CA 1.059 60.093 59.018 0.025 0.000 1.760 35 C CB -1.542 26.278 27.740 0.133 0.000 2.051 35 C HN 0.305 8.535 8.230 -0.000 0.000 0.467 36 K N -0.128 120.262 120.400 -0.016 0.000 2.148 36 K HA -0.095 4.225 4.320 0.001 0.000 0.204 36 K C 2.150 178.712 176.600 -0.064 0.000 1.050 36 K CA 1.070 57.324 56.287 -0.055 0.000 0.942 36 K CB -0.272 32.229 32.500 0.003 0.000 0.724 36 K HN 0.543 8.793 8.250 -0.000 0.000 0.446 37 M N 1.192 120.771 119.600 -0.035 0.000 2.132 37 M HA -0.112 4.369 4.480 0.001 0.000 0.263 37 M C 2.134 178.402 176.300 -0.053 0.000 1.065 37 M CA 1.496 56.776 55.300 -0.032 0.000 1.122 37 M CB -0.084 32.508 32.600 -0.013 0.000 1.365 37 M HN 0.180 8.470 8.290 -0.000 0.000 0.411 38 I N -2.302 118.227 120.570 -0.069 0.000 2.761 38 I HA 0.010 4.180 4.170 0.001 0.000 0.261 38 I C 2.196 178.238 176.117 -0.125 0.000 1.198 38 I CA 0.953 62.202 61.300 -0.086 0.000 1.482 38 I CB -0.787 37.164 38.000 -0.082 0.000 1.100 38 I HN 0.129 8.339 8.210 -0.000 0.000 0.445 39 A N 3.106 125.822 122.820 -0.175 0.000 1.869 39 A HA -0.156 4.164 4.320 0.001 0.000 0.218 39 A C 0.444 177.942 177.584 -0.145 0.000 1.203 39 A CA 2.442 54.345 52.037 -0.223 0.000 0.638 39 A CB -2.320 16.512 19.000 -0.281 0.000 0.831 39 A HN 0.471 8.621 8.150 -0.000 0.000 0.450 40 P HA -0.121 4.299 4.420 -0.000 0.000 0.219 40 P C 1.400 178.666 177.300 -0.057 0.000 1.146 40 P CA 1.095 64.154 63.100 -0.069 0.000 0.808 40 P CB -0.176 31.495 31.700 -0.049 0.000 0.779 41 I N -1.019 119.515 120.570 -0.060 0.000 2.333 41 I HA -0.140 4.031 4.170 0.001 0.000 0.246 41 I C 2.522 178.612 176.117 -0.045 0.000 1.106 41 I CA 0.790 62.065 61.300 -0.041 0.000 1.411 41 I CB -0.538 37.440 38.000 -0.038 0.000 1.082 41 I HN -0.182 8.028 8.210 -0.000 0.000 0.420 42 L N 0.423 121.600 121.223 -0.077 0.000 2.127 42 L HA -0.247 4.093 4.340 0.001 0.000 0.211 42 L C 2.400 179.228 176.870 -0.070 0.000 1.089 42 L CA 1.338 56.125 54.840 -0.088 0.000 0.757 42 L CB -0.448 41.528 42.059 -0.138 0.000 0.899 42 L HN 0.275 8.505 8.230 -0.000 0.000 0.434 43 E N 0.107 120.267 120.200 -0.067 0.000 2.047 43 E HA -0.214 4.137 4.350 0.001 0.000 0.191 43 E C 2.095 178.686 176.600 -0.016 0.000 0.987 43 E CA 1.171 57.543 56.400 -0.046 0.000 0.799 43 E CB 0.111 29.783 29.700 -0.046 0.000 0.752 43 E HN 0.405 8.765 8.360 -0.000 0.000 0.449 44 E N 0.013 120.210 120.200 -0.005 0.000 2.051 44 E HA -0.202 4.149 4.350 0.001 0.000 0.192 44 E C 2.025 178.661 176.600 0.060 0.000 0.991 44 E CA 0.891 57.303 56.400 0.020 0.000 0.799 44 E CB -0.068 29.644 29.700 0.021 0.000 0.748 44 E HN 0.236 8.596 8.360 -0.000 0.000 0.449 45 I N 1.270 121.884 120.570 0.072 0.000 2.151 45 I HA -0.281 3.889 4.170 0.001 0.000 0.243 45 I C 2.510 178.727 176.117 0.166 0.000 1.080 45 I CA 1.383 62.775 61.300 0.153 0.000 1.339 45 I CB -1.543 36.465 38.000 0.014 0.000 1.039 45 I HN 0.041 8.251 8.210 -0.000 0.000 0.409 46 A N 0.280 123.134 122.820 0.056 0.000 1.940 46 A HA -0.238 4.083 4.320 0.001 0.000 0.219 46 A C 2.015 179.630 177.584 0.052 0.000 1.176 46 A CA 2.104 54.163 52.037 0.037 0.000 0.631 46 A CB -0.671 18.318 19.000 -0.018 0.000 0.814 46 A HN 0.370 8.520 8.150 -0.000 0.000 0.446 47 D N -0.324 120.101 120.400 0.042 0.000 2.084 47 D HA -0.106 4.534 4.640 0.001 0.000 0.194 47 D C 1.977 178.294 176.300 0.029 0.000 0.990 47 D CA 1.615 55.630 54.000 0.026 0.000 0.826 47 D CB -0.344 40.463 40.800 0.012 0.000 0.971 47 D HN 0.650 9.020 8.370 -0.000 0.000 0.453 48 E N -1.144 119.088 120.200 0.054 0.000 2.274 48 E HA -0.101 4.250 4.350 0.001 0.000 0.194 48 E C 1.052 177.548 176.600 -0.172 0.000 0.996 48 E CA 0.504 56.876 56.400 -0.046 0.000 0.840 48 E CB 0.036 29.711 29.700 -0.042 0.000 0.772 48 E HN 0.425 8.785 8.360 -0.000 0.000 0.491 49 Y N 0.751 121.042 120.300 -0.015 0.000 2.458 49 Y HA 0.125 4.674 4.550 -0.000 0.000 0.256 49 Y C 0.569 176.458 175.900 -0.019 0.000 1.159 49 Y CA -0.405 57.686 58.100 -0.015 0.000 1.261 49 Y CB 0.371 38.824 38.460 -0.012 0.000 1.119 49 Y HN -0.081 8.199 8.280 -0.000 0.000 0.524 50 Q N 0.524 120.369 119.800 0.075 0.000 2.485 50 Q HA -0.022 4.319 4.340 0.001 0.000 0.348 50 Q C 1.358 177.368 176.000 0.018 0.000 1.097 50 Q CA 1.588 57.410 55.803 0.032 0.000 1.079 50 Q CB 0.091 28.832 28.738 0.005 0.000 1.108 50 Q HN 0.762 9.032 8.270 -0.000 0.000 0.400 51 G N 3.355 112.166 108.800 0.018 0.000 2.267 51 G HA2 -0.334 3.627 3.960 0.001 0.000 0.257 51 G HA3 -0.334 3.627 3.960 0.001 0.000 0.257 51 G C 0.760 175.673 174.900 0.021 0.000 0.998 51 G CA 0.668 45.774 45.100 0.010 0.000 0.620 51 G HN 0.655 8.945 8.290 -0.000 0.000 0.529 52 K N -0.520 119.911 120.400 0.051 0.000 2.329 52 K HA 0.503 4.823 4.320 0.001 0.000 0.198 52 K C 1.064 177.712 176.600 0.079 0.000 1.085 52 K CA 1.080 57.413 56.287 0.076 0.000 0.961 52 K CB 0.362 32.943 32.500 0.133 0.000 0.971 52 K HN 0.659 8.909 8.250 -0.000 0.000 0.502 53 L N -2.314 118.963 121.223 0.091 0.000 2.491 53 L HA 0.594 4.935 4.340 0.001 0.000 0.254 53 L C -1.233 175.648 176.870 0.019 0.000 1.048 53 L CA -1.082 53.782 54.840 0.039 0.000 0.855 53 L CB 2.205 44.271 42.059 0.012 0.000 1.466 53 L HN -0.294 7.936 8.230 -0.000 0.000 0.409 54 T N 0.724 115.268 114.554 -0.017 0.000 2.829 54 T HA 0.614 4.964 4.350 0.001 0.000 0.280 54 T C -0.380 174.282 174.700 -0.063 0.000 0.999 54 T CA -0.459 61.616 62.100 -0.042 0.000 0.983 54 T CB 2.133 70.964 68.868 -0.062 0.000 0.968 54 T HN 0.436 8.676 8.240 -0.000 0.000 0.446 55 V N 2.344 122.212 119.914 -0.078 0.000 2.481 55 V HA 0.811 4.932 4.120 0.001 0.000 0.286 55 V C 0.208 176.214 176.094 -0.147 0.000 1.042 55 V CA -0.584 61.654 62.300 -0.103 0.000 0.928 55 V CB 1.102 32.865 31.823 -0.101 0.000 0.986 55 V HN 1.117 9.307 8.190 -0.000 0.000 0.462 56 A N 4.984 127.709 122.820 -0.159 0.000 2.475 56 A HA 0.883 5.203 4.320 0.001 0.000 0.301 56 A C -0.842 176.639 177.584 -0.171 0.000 1.059 56 A CA -0.905 51.019 52.037 -0.188 0.000 0.710 56 A CB 1.720 20.599 19.000 -0.200 0.000 1.288 56 A HN 0.780 8.930 8.150 -0.000 0.000 0.408 57 K N 0.482 120.802 120.400 -0.134 0.000 2.378 57 K HA 0.660 4.980 4.320 0.001 0.000 0.252 57 K C -1.725 174.950 176.600 0.125 0.000 0.931 57 K CA -0.512 55.773 56.287 -0.003 0.000 0.794 57 K CB 2.668 35.164 32.500 -0.006 0.000 1.181 57 K HN 0.486 8.736 8.250 -0.000 0.000 0.425 58 L N 2.692 123.992 121.223 0.128 0.000 2.343 58 L HA 0.340 4.681 4.340 0.001 0.000 0.278 58 L C -0.924 175.953 176.870 0.010 0.000 0.996 58 L CA -0.466 54.425 54.840 0.085 0.000 0.831 58 L CB 1.332 43.376 42.059 -0.024 0.000 1.232 58 L HN 0.587 8.817 8.230 -0.000 0.000 0.413 59 N N 5.352 123.968 118.700 -0.141 0.000 2.411 59 N HA 0.092 4.832 4.740 0.001 0.000 0.259 59 N C 1.026 176.327 175.510 -0.349 0.000 1.103 59 N CA -0.135 52.502 53.050 -0.688 0.000 0.954 59 N CB 0.977 39.048 38.487 -0.693 0.000 1.085 59 N HN 0.848 9.228 8.380 -0.000 0.000 0.485 60 I N 0.108 120.485 120.570 -0.321 0.000 3.428 60 I HA 0.055 4.226 4.170 0.001 0.000 0.286 60 I C 0.388 176.455 176.117 -0.084 0.000 1.287 60 I CA 0.421 61.662 61.300 -0.098 0.000 1.396 60 I CB 0.123 38.109 38.000 -0.022 0.000 1.062 60 I HN 0.205 8.415 8.210 -0.000 0.000 0.471 61 D N 1.353 121.665 120.400 -0.147 0.000 2.201 61 D HA -0.085 4.556 4.640 0.001 0.000 0.209 61 D C 2.114 178.380 176.300 -0.057 0.000 0.961 61 D CA 1.110 55.074 54.000 -0.060 0.000 0.861 61 D CB -0.032 40.743 40.800 -0.042 0.000 0.997 61 D HN 0.511 8.881 8.370 -0.000 0.000 0.486 62 Q N 0.060 119.800 119.800 -0.099 0.000 2.230 62 Q HA 0.043 4.383 4.340 0.001 0.000 0.202 62 Q C -0.018 175.966 176.000 -0.028 0.000 0.963 62 Q CA 0.653 56.422 55.803 -0.057 0.000 0.866 62 Q CB 0.396 29.093 28.738 -0.069 0.000 0.931 62 Q HN 0.111 8.381 8.270 -0.000 0.000 0.452 63 N N 0.436 119.117 118.700 -0.032 0.000 2.762 63 N HA 0.141 4.882 4.740 0.001 0.000 0.252 63 N C -2.400 173.111 175.510 0.002 0.000 1.269 63 N CA -0.908 52.142 53.050 0.000 0.000 0.799 63 N CB 1.541 40.044 38.487 0.027 0.000 1.173 63 N HN 0.059 8.439 8.380 -0.000 0.000 0.516 64 P HA 0.070 4.490 4.420 -0.000 0.000 0.245 64 P C 1.271 178.562 177.300 -0.014 0.000 1.206 64 P CA 0.424 63.520 63.100 -0.005 0.000 0.781 64 P CB 0.441 32.139 31.700 -0.003 0.000 0.994 65 G N -0.012 108.779 108.800 -0.015 0.000 2.426 65 G HA2 -0.120 3.840 3.960 0.001 0.000 0.214 65 G HA3 -0.120 3.840 3.960 0.001 0.000 0.214 65 G C 1.380 176.244 174.900 -0.060 0.000 1.156 65 G CA 0.826 45.907 45.100 -0.031 0.000 0.802 65 G HN 0.169 8.459 8.290 -0.000 0.000 0.534 66 T N 1.516 116.031 114.554 -0.065 0.000 2.896 66 T HA 0.168 4.518 4.350 0.001 0.000 0.263 66 T C 2.815 177.464 174.700 -0.085 0.000 1.050 66 T CA 1.087 63.110 62.100 -0.128 0.000 1.140 66 T CB -0.184 68.528 68.868 -0.260 0.000 0.877 66 T HN 0.321 8.561 8.240 -0.000 0.000 0.457 67 A N 2.502 125.263 122.820 -0.099 0.000 1.865 67 A HA -0.036 4.284 4.320 0.001 0.000 0.217 67 A C 0.137 177.611 177.584 -0.183 0.000 1.191 67 A CA 1.296 53.179 52.037 -0.256 0.000 0.623 67 A CB -1.680 17.189 19.000 -0.219 0.000 0.826 67 A HN 0.350 8.500 8.150 -0.000 0.000 0.444 68 P HA -0.191 4.229 4.420 -0.000 0.000 0.217 68 P C 0.945 178.149 177.300 -0.159 0.000 1.151 68 P CA 1.692 64.722 63.100 -0.116 0.000 0.849 68 P CB -0.164 31.482 31.700 -0.090 0.000 0.787 69 K N -1.880 118.383 120.400 -0.229 0.000 2.209 69 K HA -0.123 4.197 4.320 0.001 0.000 0.204 69 K C 1.182 177.425 176.600 -0.595 0.000 1.048 69 K CA 1.184 57.226 56.287 -0.408 0.000 0.940 69 K CB -0.376 31.811 32.500 -0.523 0.000 0.729 69 K HN 0.313 8.563 8.250 -0.000 0.000 0.451 70 Y N -0.657 119.574 120.300 -0.113 0.000 2.584 70 Y HA 0.218 4.768 4.550 -0.000 0.000 0.254 70 Y C 1.156 176.981 175.900 -0.124 0.000 1.177 70 Y CA -0.142 57.900 58.100 -0.097 0.000 1.216 70 Y CB 1.135 39.530 38.460 -0.109 0.000 1.172 70 Y HN 0.138 8.418 8.280 -0.000 0.000 0.529 71 G N 0.857 109.630 108.800 -0.046 0.000 2.168 71 G HA2 -0.289 3.671 3.960 0.001 0.000 0.257 71 G HA3 -0.289 3.671 3.960 0.001 0.000 0.257 71 G C 0.113 174.979 174.900 -0.056 0.000 0.997 71 G CA -0.053 45.020 45.100 -0.045 0.000 0.708 71 G HN 0.221 8.511 8.290 -0.000 0.000 0.520 72 I N 0.172 120.676 120.570 -0.109 0.000 2.662 72 I HA 0.146 4.316 4.170 0.001 0.000 0.285 72 I C 1.454 177.525 176.117 -0.078 0.000 1.161 72 I CA 0.462 61.676 61.300 -0.143 0.000 1.415 72 I CB 0.903 38.703 38.000 -0.332 0.000 1.385 72 I HN 0.073 8.283 8.210 -0.000 0.000 0.552 73 R N 3.994 124.472 120.500 -0.036 0.000 2.287 73 R HA 0.296 4.636 4.340 0.001 0.000 0.197 73 R C 0.535 176.851 176.300 0.026 0.000 0.900 73 R CA 0.175 56.272 56.100 -0.006 0.000 1.052 73 R CB 0.884 31.183 30.300 -0.002 0.000 1.117 73 R HN 0.766 9.036 8.270 -0.000 0.000 0.568 74 G N 0.703 109.523 108.800 0.033 0.000 2.660 74 G HA2 0.611 4.572 3.960 0.001 0.000 0.294 74 G HA3 0.611 4.572 3.960 0.001 0.000 0.294 74 G C -0.920 174.025 174.900 0.076 0.000 1.369 74 G CA -0.601 44.542 45.100 0.071 0.000 0.912 74 G HN 0.073 8.363 8.290 -0.000 0.000 0.479 75 I N -1.338 119.295 120.570 0.104 0.000 2.892 75 I HA 0.736 4.907 4.170 0.001 0.000 0.306 75 I C -2.450 173.714 176.117 0.078 0.000 1.078 75 I CA -2.811 58.542 61.300 0.089 0.000 1.032 75 I CB 2.575 40.610 38.000 0.058 0.000 1.229 75 I HN 0.268 8.478 8.210 -0.000 0.000 0.435 76 P HA 0.245 4.665 4.420 -0.000 0.000 0.274 76 P C -0.787 176.568 177.300 0.091 0.000 1.231 76 P CA -0.019 63.138 63.100 0.095 0.000 0.790 76 P CB 1.045 32.784 31.700 0.064 0.000 0.951 77 T N 2.508 117.159 114.554 0.161 0.000 2.841 77 T HA 0.469 4.819 4.350 0.001 0.000 0.285 77 T C -0.144 174.691 174.700 0.224 0.000 0.991 77 T CA -0.440 61.755 62.100 0.157 0.000 0.966 77 T CB 0.635 69.593 68.868 0.151 0.000 0.962 77 T HN 0.204 8.444 8.240 -0.000 0.000 0.438 78 L N 4.051 125.327 121.223 0.089 0.000 2.287 78 L HA 0.571 4.911 4.340 0.001 0.000 0.287 78 L C -0.654 176.294 176.870 0.131 0.000 1.022 78 L CA -0.772 54.112 54.840 0.074 0.000 0.814 78 L CB 1.118 43.133 42.059 -0.072 0.000 1.217 78 L HN 0.377 8.607 8.230 -0.000 0.000 0.420 79 L N 4.863 126.216 121.223 0.217 0.000 2.319 79 L HA 0.392 4.733 4.340 0.001 0.000 0.281 79 L C -0.602 176.357 176.870 0.148 0.000 1.005 79 L CA -0.784 54.151 54.840 0.158 0.000 0.828 79 L CB 2.168 44.324 42.059 0.160 0.000 1.227 79 L HN 0.418 8.648 8.230 -0.000 0.000 0.415 80 L N 4.269 125.551 121.223 0.098 0.000 2.315 80 L HA 0.406 4.747 4.340 0.001 0.000 0.283 80 L C -0.859 175.957 176.870 -0.090 0.000 1.089 80 L CA 0.546 55.422 54.840 0.060 0.000 0.833 80 L CB 0.179 42.233 42.059 -0.008 0.000 1.170 80 L HN 0.190 8.420 8.230 -0.000 0.000 0.442 81 F N 4.505 124.448 119.950 -0.012 0.000 2.421 81 F HA 0.515 5.044 4.527 0.003 0.000 0.337 81 F C 0.342 176.125 175.800 -0.028 0.000 1.105 81 F CA -0.535 57.456 58.000 -0.016 0.000 1.049 81 F CB 1.334 40.310 39.000 -0.040 0.000 1.139 81 F HN 0.305 8.605 8.300 -0.000 0.000 0.479 82 K N 2.262 122.742 120.400 0.134 0.000 2.502 82 K HA 0.270 4.590 4.320 0.001 0.000 0.254 82 K C -0.727 175.927 176.600 0.090 0.000 0.947 82 K CA -0.857 55.475 56.287 0.076 0.000 0.834 82 K CB 1.226 33.742 32.500 0.026 0.000 1.112 82 K HN 0.613 8.863 8.250 -0.000 0.000 0.427 83 N N 2.065 120.808 118.700 0.071 0.000 2.707 83 N HA -0.259 4.482 4.740 0.001 0.000 0.253 83 N C 0.591 176.157 175.510 0.094 0.000 0.998 83 N CA 1.316 54.400 53.050 0.057 0.000 0.751 83 N CB -0.798 37.713 38.487 0.040 0.000 0.920 83 N HN 1.079 9.459 8.380 -0.000 0.000 0.539 84 G N -1.159 107.732 108.800 0.150 0.000 2.199 84 G HA2 -0.326 3.634 3.960 0.001 0.000 0.254 84 G HA3 -0.326 3.634 3.960 0.001 0.000 0.254 84 G C -0.257 174.866 174.900 0.371 0.000 0.982 84 G CA 0.463 45.694 45.100 0.219 0.000 0.632 84 G HN 0.784 9.074 8.290 -0.000 0.000 0.529 85 E N 0.130 120.497 120.200 0.279 0.000 2.210 85 E HA 0.654 5.005 4.350 0.001 0.000 0.266 85 E C -0.242 176.352 176.600 -0.010 0.000 0.883 85 E CA -1.203 55.304 56.400 0.178 0.000 0.761 85 E CB 2.684 32.447 29.700 0.106 0.000 1.156 85 E HN 0.148 8.508 8.360 -0.000 0.000 0.412 86 V N 2.957 122.754 119.914 -0.194 0.000 2.485 86 V HA 0.084 4.205 4.120 0.001 0.000 0.287 86 V C 1.020 177.001 176.094 -0.188 0.000 1.022 86 V CA 0.887 62.924 62.300 -0.439 0.000 1.067 86 V CB 0.540 32.115 31.823 -0.413 0.000 0.967 86 V HN 0.987 9.177 8.190 -0.000 0.000 0.479 87 A N 4.421 127.141 122.820 -0.167 0.000 2.044 87 A HA 0.696 5.016 4.320 0.001 0.000 0.213 87 A C 0.998 178.531 177.584 -0.085 0.000 1.169 87 A CA 0.892 52.870 52.037 -0.098 0.000 0.724 87 A CB 0.183 19.127 19.000 -0.093 0.000 0.840 87 A HN 1.256 9.406 8.150 -0.000 0.000 0.463 88 A N -1.737 121.040 122.820 -0.072 0.000 2.566 88 A HA 0.612 4.932 4.320 0.001 0.000 0.297 88 A C -0.660 177.024 177.584 0.167 0.000 1.059 88 A CA -0.249 51.800 52.037 0.020 0.000 0.691 88 A CB 0.696 19.611 19.000 -0.142 0.000 1.282 88 A HN 0.056 8.206 8.150 -0.000 0.000 0.401 89 T N 1.405 116.090 114.554 0.218 0.000 2.863 89 T HA 0.709 5.060 4.350 0.001 0.000 0.285 89 T C -0.670 174.103 174.700 0.122 0.000 1.009 89 T CA -0.425 61.763 62.100 0.148 0.000 0.989 89 T CB 1.508 70.414 68.868 0.064 0.000 1.004 89 T HN 0.787 9.027 8.240 -0.000 0.000 0.455 90 K N 1.984 122.352 120.400 -0.054 0.000 2.501 90 K HA 0.731 5.052 4.320 0.001 0.000 0.252 90 K C -1.977 174.519 176.600 -0.174 0.000 0.934 90 K CA -0.671 55.433 56.287 -0.305 0.000 0.797 90 K CB 1.488 33.390 32.500 -0.996 0.000 1.270 90 K HN 0.380 8.630 8.250 -0.000 0.000 0.431 91 V N 2.510 122.344 119.914 -0.132 0.000 2.789 91 V HA 0.905 5.026 4.120 0.001 0.000 0.311 91 V C -0.042 176.016 176.094 -0.061 0.000 1.073 91 V CA 0.050 62.312 62.300 -0.063 0.000 0.921 91 V CB 1.416 33.227 31.823 -0.022 0.000 1.009 91 V HN 1.087 9.277 8.190 -0.000 0.000 0.426 92 G N 2.877 111.658 108.800 -0.031 0.000 2.712 92 G HA2 0.350 4.310 3.960 0.001 0.000 0.686 92 G HA3 0.350 4.310 3.960 0.001 0.000 0.686 92 G C -0.163 174.708 174.900 -0.048 0.000 1.321 92 G CA -0.275 44.810 45.100 -0.026 0.000 0.813 92 G HN 1.780 10.070 8.290 -0.000 0.000 0.599 93 A N 0.829 123.632 122.820 -0.028 0.000 2.488 93 A HA 0.684 5.005 4.320 0.001 0.000 0.249 93 A C 0.885 178.441 177.584 -0.048 0.000 1.083 93 A CA 0.846 52.861 52.037 -0.036 0.000 0.768 93 A CB -0.076 18.914 19.000 -0.016 0.000 1.017 93 A HN 2.138 10.288 8.150 -0.000 0.000 0.496 94 L N 0.772 121.958 121.223 -0.061 0.000 2.303 94 L HA 0.881 5.222 4.340 0.001 0.000 0.256 94 L C 0.184 177.032 176.870 -0.036 0.000 1.034 94 L CA -0.739 54.069 54.840 -0.052 0.000 0.832 94 L CB 1.665 43.677 42.059 -0.079 0.000 1.403 94 L HN 0.689 8.919 8.230 -0.000 0.000 0.419 95 S N -0.295 115.393 115.700 -0.020 0.000 2.634 95 S HA 0.218 4.688 4.470 0.001 0.000 0.261 95 S C 0.849 175.447 174.600 -0.003 0.000 1.271 95 S CA -0.268 57.926 58.200 -0.010 0.000 0.985 95 S CB 1.216 64.415 63.200 -0.001 0.000 0.968 95 S HN 0.880 9.190 8.310 -0.000 0.000 0.568 96 K N 0.825 121.227 120.400 0.005 0.000 2.044 96 K HA -0.127 4.194 4.320 0.001 0.000 0.210 96 K C 2.166 178.788 176.600 0.038 0.000 1.049 96 K CA 1.673 57.972 56.287 0.020 0.000 0.927 96 K CB -1.268 31.246 32.500 0.023 0.000 0.713 96 K HN 0.850 9.100 8.250 -0.000 0.000 0.443 97 G N 0.750 109.570 108.800 0.033 0.000 2.440 97 G HA2 -0.286 3.674 3.960 0.001 0.000 0.218 97 G HA3 -0.286 3.674 3.960 0.001 0.000 0.218 97 G C 1.339 176.269 174.900 0.050 0.000 1.154 97 G CA 0.717 45.842 45.100 0.042 0.000 0.767 97 G HN 0.435 8.725 8.290 -0.000 0.000 0.552 98 Q N -0.736 119.085 119.800 0.036 0.000 2.119 98 Q HA 0.016 4.356 4.340 0.001 0.000 0.201 98 Q C 2.480 178.521 176.000 0.069 0.000 0.972 98 Q CA 0.805 56.633 55.803 0.041 0.000 0.847 98 Q CB -0.242 28.502 28.738 0.011 0.000 0.903 98 Q HN 0.394 8.664 8.270 -0.000 0.000 0.433 99 L N 1.421 122.672 121.223 0.047 0.000 2.046 99 L HA -0.165 4.176 4.340 0.001 0.000 0.208 99 L C 1.914 178.848 176.870 0.106 0.000 1.077 99 L CA 1.836 56.718 54.840 0.069 0.000 0.747 99 L CB -0.380 41.683 42.059 0.007 0.000 0.896 99 L HN 0.012 8.242 8.230 -0.000 0.000 0.432 100 K N -0.618 119.842 120.400 0.101 0.000 2.044 100 K HA -0.258 4.062 4.320 0.001 0.000 0.210 100 K C 2.127 178.810 176.600 0.138 0.000 1.049 100 K CA 1.998 58.380 56.287 0.158 0.000 0.927 100 K CB -0.161 32.443 32.500 0.173 0.000 0.713 100 K HN 0.461 8.711 8.250 -0.000 0.000 0.443 101 E N -0.105 120.166 120.200 0.119 0.000 2.047 101 E HA -0.190 4.160 4.350 0.001 0.000 0.191 101 E C 1.893 178.558 176.600 0.109 0.000 0.987 101 E CA 0.874 57.334 56.400 0.101 0.000 0.799 101 E CB -0.106 29.646 29.700 0.088 0.000 0.752 101 E HN 0.209 8.569 8.360 -0.000 0.000 0.449 102 F N 1.420 121.363 119.950 -0.011 0.000 2.091 102 F HA -0.254 4.273 4.527 -0.000 0.000 0.299 102 F C 1.871 177.645 175.800 -0.043 0.000 1.103 102 F CA 1.581 59.565 58.000 -0.028 0.000 1.228 102 F CB -0.243 38.734 39.000 -0.038 0.000 0.984 102 F HN -0.015 8.285 8.300 -0.000 0.000 0.477 103 L N -0.235 120.946 121.223 -0.071 0.000 2.005 103 L HA -0.195 4.146 4.340 0.001 0.000 0.207 103 L C 2.204 179.003 176.870 -0.118 0.000 1.072 103 L CA 1.452 56.160 54.840 -0.221 0.000 0.744 103 L CB -0.958 40.886 42.059 -0.358 0.000 0.895 103 L HN 0.030 8.260 8.230 -0.000 0.000 0.433 104 D N 0.444 120.855 120.400 0.018 0.000 2.182 104 D HA -0.175 4.466 4.640 0.001 0.000 0.201 104 D C 2.152 178.441 176.300 -0.019 0.000 0.986 104 D CA 1.519 55.552 54.000 0.055 0.000 0.847 104 D CB -0.056 40.797 40.800 0.089 0.000 0.942 104 D HN 0.345 8.715 8.370 -0.000 0.000 0.467 105 A N 0.335 123.117 122.820 -0.064 0.000 1.970 105 A HA -0.064 4.256 4.320 0.001 0.000 0.216 105 A C 1.884 179.391 177.584 -0.129 0.000 1.170 105 A CA 0.852 52.842 52.037 -0.078 0.000 0.645 105 A CB -0.045 18.918 19.000 -0.063 0.000 0.816 105 A HN 0.112 8.262 8.150 -0.000 0.000 0.447 106 N N -0.721 117.845 118.700 -0.223 0.000 2.282 106 N HA 0.177 4.918 4.740 0.001 0.000 0.185 106 N C 1.230 176.639 175.510 -0.168 0.000 1.099 106 N CA 0.234 53.134 53.050 -0.251 0.000 0.878 106 N CB 0.342 38.544 38.487 -0.476 0.000 0.993 106 N HN 0.397 8.777 8.380 -0.000 0.000 0.481 107 L N 0.666 121.815 121.223 -0.123 0.000 2.446 107 L HA 0.204 4.545 4.340 0.001 0.000 0.219 107 L C 1.251 178.101 176.870 -0.033 0.000 1.116 107 L CA -0.123 54.679 54.840 -0.063 0.000 0.844 107 L CB -0.085 41.964 42.059 -0.017 0.000 0.970 107 L HN -0.012 8.218 8.230 -0.000 0.000 0.457 108 A N 0.000 122.799 122.820 -0.036 0.000 2.254 108 A HA 0.000 4.320 4.320 0.001 0.000 0.244 108 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 108 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 108 A HN 0.000 8.150 8.150 -0.000 0.000 0.486