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 1suh_1_A DATA FIRST_RESID 1 DATA SEQUENCE DWVIPPISCP ENEKGEFPKN LVQIKSNRDK ETKVFYSITG QGADKPPVGV DATA SEQUENCE FIIERETGWL KVTQPLDREA IAKYILYSHA VSSNGEAVED PMEIVITVTD DATA SEQUENCE QNDN 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 4.670 4.640 0.051 0.000 0.175 1 D C 0.000 176.462 176.300 0.271 0.000 2.045 1 D CA 0.000 54.067 54.000 0.112 0.000 0.868 1 D CB 0.000 40.844 40.800 0.074 0.000 0.688 2 W N 2.601 123.906 121.300 0.007 0.000 2.430 2 W HA -0.026 4.634 4.660 0.000 0.000 0.380 2 W C -1.276 175.252 176.519 0.015 0.000 1.045 2 W CA -1.081 56.273 57.345 0.014 0.000 1.547 2 W CB -1.131 28.355 29.460 0.043 0.000 1.554 2 W HN 0.325 8.655 8.180 0.251 0.000 0.378 3 V N 0.240 120.246 119.914 0.154 0.000 2.818 3 V HA 0.282 4.449 4.120 0.078 0.000 0.256 3 V C -1.167 174.941 176.094 0.024 0.000 0.925 3 V CA -1.662 60.686 62.300 0.079 0.000 0.908 3 V CB 0.151 32.020 31.823 0.077 0.000 1.052 3 V HN -0.271 8.000 8.190 0.134 0.000 0.498 4 I N 6.840 127.401 120.570 -0.015 0.000 2.605 4 I HA 0.271 4.428 4.170 -0.020 0.000 0.268 4 I C -2.203 173.880 176.117 -0.058 0.000 1.265 4 I CA -2.236 59.042 61.300 -0.037 0.000 1.049 4 I CB 2.094 40.062 38.000 -0.054 0.000 1.329 4 I HN -0.100 8.095 8.210 -0.025 0.000 0.494 5 P HA 0.152 4.536 4.420 -0.059 0.000 0.215 5 P C -1.914 175.350 177.300 -0.059 0.000 1.153 5 P CA 0.703 63.772 63.100 -0.051 0.000 0.853 5 P CB -1.222 30.455 31.700 -0.038 0.000 0.788 6 P HA 0.087 4.604 4.420 -0.040 -0.121 0.275 6 P C -1.353 175.920 177.300 -0.045 0.000 1.228 6 P CA -0.194 62.882 63.100 -0.040 0.000 0.786 6 P CB 0.645 32.329 31.700 -0.027 0.000 0.927 7 I N 1.509 122.058 120.570 -0.034 0.000 3.174 7 I HA 0.284 4.424 4.170 -0.050 0.000 0.313 7 I C -1.856 174.258 176.117 -0.005 0.000 1.155 7 I CA -1.871 59.408 61.300 -0.035 0.000 0.977 7 I CB 4.502 42.477 38.000 -0.043 0.000 1.248 7 I HN 0.524 8.720 8.210 -0.023 0.000 0.453 8 S N 0.963 116.661 115.700 -0.004 0.000 2.532 8 S HA 0.664 5.351 4.470 0.030 -0.200 0.299 8 S C -1.026 173.591 174.600 0.028 0.000 1.105 8 S CA -0.903 57.307 58.200 0.017 0.000 1.018 8 S CB 1.347 64.551 63.200 0.006 0.000 1.021 8 S HN 0.034 8.331 8.310 -0.022 0.000 0.483 9 C N 7.109 126.439 119.300 0.051 0.000 2.397 9 C HA 0.473 4.953 4.460 0.032 0.000 0.325 9 C C -2.044 172.974 174.990 0.046 0.000 1.201 9 C CA -2.750 56.302 59.018 0.056 0.000 1.377 9 C CB 2.217 30.035 27.740 0.130 0.000 2.038 9 C HN 0.669 8.934 8.230 0.058 0.000 0.457 10 P HA 0.146 4.742 4.420 0.036 -0.154 0.271 10 P C -1.217 176.111 177.300 0.047 0.000 1.244 10 P CA -0.467 62.653 63.100 0.034 0.000 0.793 10 P CB 0.767 32.480 31.700 0.022 0.000 0.984 11 E N -2.157 118.074 120.200 0.052 0.000 2.299 11 E HA 0.074 4.625 4.350 0.063 -0.163 0.265 11 E C -0.904 175.735 176.600 0.064 0.000 0.911 11 E CA -1.410 55.027 56.400 0.061 0.000 0.789 11 E CB 2.263 32.002 29.700 0.065 0.000 1.246 11 E HN -0.288 8.100 8.360 0.047 0.000 0.427 12 N N -2.470 116.270 118.700 0.066 0.000 2.725 12 N HA -0.432 4.336 4.740 0.045 0.000 0.249 12 N C -1.220 174.349 175.510 0.098 0.000 1.103 12 N CA 1.401 54.489 53.050 0.062 0.000 0.707 12 N CB -1.814 36.700 38.487 0.045 0.000 1.043 12 N HN 0.335 8.752 8.380 0.062 0.000 0.553 13 E N -1.710 118.583 120.200 0.154 0.000 2.415 13 E HA -0.201 4.209 4.350 0.100 0.000 0.263 13 E C -0.484 176.294 176.600 0.296 0.000 0.995 13 E CA 0.814 57.323 56.400 0.182 0.000 0.915 13 E CB 0.279 30.082 29.700 0.171 0.000 0.951 13 E HN 0.034 8.467 8.360 0.157 0.021 0.449 14 K N 3.028 123.531 120.400 0.172 0.000 2.324 14 K HA 0.268 4.808 4.320 0.368 0.000 0.253 14 K C -1.094 175.561 176.600 0.091 0.000 0.932 14 K CA -0.769 55.636 56.287 0.198 0.000 0.799 14 K CB 1.543 34.106 32.500 0.105 0.000 1.154 14 K HN -0.041 8.265 8.250 0.093 0.000 0.425 15 G N 3.263 112.128 108.800 0.108 0.000 2.294 15 G HA2 -0.167 3.792 3.960 -0.003 0.000 0.061 15 G HA3 -0.167 3.733 3.960 -0.101 0.000 0.061 15 G C -2.241 172.653 174.900 -0.011 0.000 0.835 15 G CA 0.399 45.488 45.100 -0.018 0.000 1.182 15 G HN 0.200 8.639 8.290 0.250 0.000 0.449 16 E N 1.640 121.749 120.200 -0.152 0.000 2.220 16 E HA 0.262 4.627 4.350 0.025 0.000 0.256 16 E C -1.563 174.895 176.600 -0.237 0.000 0.881 16 E CA -1.101 55.239 56.400 -0.100 0.000 0.766 16 E CB 1.218 30.854 29.700 -0.107 0.000 1.187 16 E HN 0.028 8.226 8.360 -0.269 0.000 0.419 17 F N 3.586 123.506 119.950 -0.049 0.000 2.397 17 F HA 0.254 4.826 4.527 -0.069 -0.087 0.331 17 F C -0.913 174.858 175.800 -0.049 0.000 1.090 17 F CA -2.159 55.809 58.000 -0.054 0.000 1.065 17 F CB 0.540 39.515 39.000 -0.041 0.000 1.184 17 F HN 0.179 8.661 8.300 0.303 0.000 0.499 18 P HA 0.090 4.763 4.420 0.272 -0.089 0.272 18 P C -2.051 175.120 177.300 -0.214 0.000 1.230 18 P CA -0.506 62.623 63.100 0.048 0.000 0.788 18 P CB 1.149 32.860 31.700 0.019 0.000 0.949 19 K N 1.314 121.496 120.400 -0.364 0.000 2.435 19 K HA 0.302 4.398 4.320 -0.374 0.000 0.251 19 K C -1.311 175.091 176.600 -0.331 0.000 0.954 19 K CA -1.033 54.984 56.287 -0.450 0.000 0.820 19 K CB 3.898 35.946 32.500 -0.753 0.000 1.292 19 K HN 0.444 8.542 8.250 -0.255 0.000 0.436 20 N N 2.542 121.048 118.700 -0.323 0.000 2.503 20 N HA -0.137 4.493 4.740 -0.182 0.000 0.267 20 N C -0.650 174.775 175.510 -0.141 0.000 1.214 20 N CA 1.458 54.350 53.050 -0.263 0.000 0.959 20 N CB 0.501 38.648 38.487 -0.567 0.000 1.142 20 N HN 0.445 8.612 8.380 -0.356 0.000 0.455 21 L N 0.282 121.523 121.223 0.030 0.000 2.775 21 L HA 0.196 4.526 4.340 -0.016 0.000 0.175 21 L C -1.099 175.870 176.870 0.165 0.000 1.110 21 L CA 0.348 55.204 54.840 0.027 0.000 0.862 21 L CB 1.590 43.589 42.059 -0.101 0.000 1.381 21 L HN 0.548 8.858 8.230 0.133 0.000 0.499 22 V N -2.518 117.485 119.914 0.148 0.000 3.120 22 V HA 0.151 4.251 4.120 -0.033 0.000 0.303 22 V C -2.248 173.593 176.094 -0.420 0.000 1.238 22 V CA -2.150 60.107 62.300 -0.072 0.000 1.008 22 V CB 3.805 35.564 31.823 -0.106 0.000 1.064 22 V HN -0.589 7.668 8.190 0.112 0.000 0.434 23 Q N 3.601 122.908 119.800 -0.822 0.000 2.354 23 Q HA -0.045 3.562 4.340 -1.222 0.000 0.244 23 Q C -1.109 174.489 176.000 -0.669 0.000 0.969 23 Q CA -0.187 55.004 55.803 -1.020 0.000 0.885 23 Q CB 0.834 28.950 28.738 -1.037 0.000 1.241 23 Q HN 0.146 8.005 8.270 -0.686 0.000 0.461 24 I N 2.641 122.760 120.570 -0.751 0.000 2.664 24 I HA 0.061 3.842 4.170 -0.648 0.000 0.308 24 I C -0.796 174.618 176.117 -1.170 0.000 0.984 24 I CA -2.035 58.746 61.300 -0.866 0.000 1.213 24 I CB 1.264 38.573 38.000 -1.153 0.000 1.379 24 I HN 0.302 7.942 8.210 -0.774 0.105 0.501 25 K N 2.281 122.033 120.400 -1.079 0.000 2.565 25 K HA 0.282 2.618 4.320 -3.308 0.000 0.249 25 K C -1.218 175.041 176.600 -0.569 0.000 0.958 25 K CA -1.048 54.308 56.287 -1.552 0.000 0.806 25 K CB 2.774 34.640 32.500 -1.057 0.000 1.194 25 K HN -0.026 7.780 8.250 -0.740 0.000 0.434 26 S N 2.597 118.207 115.700 -0.150 0.000 4.041 26 S HA 0.028 4.594 4.470 0.160 0.000 0.194 26 S C -1.206 173.611 174.600 0.361 0.000 0.942 26 S CA 0.114 58.478 58.200 0.273 0.000 1.642 26 S CB 2.088 65.467 63.200 0.299 0.000 0.665 26 S HN 0.644 8.628 8.310 -0.543 0.000 0.698 27 N N -1.886 117.023 118.700 0.349 0.000 2.228 27 N HA 0.003 4.912 4.740 0.280 0.000 0.299 27 N C 1.379 176.985 175.510 0.159 0.000 0.829 27 N CA 0.825 54.018 53.050 0.237 0.000 0.772 27 N CB 0.637 39.205 38.487 0.135 0.000 2.041 27 N HN 0.155 8.726 8.380 0.319 0.000 1.019 28 R N -0.626 119.946 120.500 0.121 0.000 2.355 28 R HA -0.257 4.107 4.340 0.039 0.000 0.219 28 R C 0.312 176.632 176.300 0.033 0.000 1.107 28 R CA 1.543 57.677 56.100 0.058 0.000 1.021 28 R CB -1.058 29.264 30.300 0.035 0.000 0.852 28 R HN -0.301 8.043 8.270 0.124 0.000 0.475 29 D N -5.533 114.906 120.400 0.065 0.000 2.368 29 D HA -0.124 4.616 4.640 -0.087 -0.152 0.250 29 D C 0.261 176.464 176.300 -0.162 0.000 1.142 29 D CA 0.894 54.828 54.000 -0.110 0.000 0.925 29 D CB -1.721 38.821 40.800 -0.430 0.000 0.896 29 D HN 0.236 8.616 8.370 0.190 0.104 0.525 30 K N -2.292 118.065 120.400 -0.071 0.000 2.358 30 K HA 0.116 4.373 4.320 -0.105 0.000 0.200 30 K C -0.063 176.507 176.600 -0.051 0.000 1.030 30 K CA 0.146 56.392 56.287 -0.069 0.000 1.097 30 K CB 0.549 33.030 32.500 -0.031 0.000 0.862 30 K HN -0.558 7.494 8.250 -0.024 0.184 0.534 31 E N -3.543 116.631 120.200 -0.044 0.000 2.489 31 E HA 0.181 4.510 4.350 -0.034 0.000 0.208 31 E C 0.177 176.754 176.600 -0.038 0.000 0.814 31 E CA 0.127 56.507 56.400 -0.035 0.000 1.348 31 E CB 2.416 32.103 29.700 -0.022 0.000 1.334 31 E HN -0.059 8.214 8.360 -0.045 0.060 0.672 32 T N 0.947 115.477 114.554 -0.042 0.000 3.012 32 T HA 0.082 4.408 4.350 -0.041 0.000 0.330 32 T C -1.556 173.123 174.700 -0.034 0.000 1.321 32 T CA -0.421 61.654 62.100 -0.041 0.000 1.067 32 T CB 1.577 70.419 68.868 -0.043 0.000 1.235 32 T HN -0.732 7.483 8.240 -0.041 0.000 0.479 33 K N 6.609 126.997 120.400 -0.020 0.000 2.366 33 K HA -0.144 4.194 4.320 0.030 0.000 0.272 33 K C -1.580 175.068 176.600 0.080 0.000 1.151 33 K CA 0.985 57.300 56.287 0.047 0.000 1.173 33 K CB 0.381 32.941 32.500 0.099 0.000 0.853 33 K HN 0.318 8.552 8.250 -0.026 0.000 0.473 34 V N 5.142 125.137 119.914 0.135 0.000 2.481 34 V HA 0.527 4.846 4.120 0.046 -0.172 0.286 34 V C -1.223 175.077 176.094 0.343 0.000 1.042 34 V CA -1.290 61.089 62.300 0.131 0.000 0.928 34 V CB 1.627 33.470 31.823 0.035 0.000 0.986 34 V HN -0.288 7.966 8.190 0.106 0.000 0.462 35 F N 6.290 126.194 119.950 -0.077 0.000 2.408 35 F HA 0.304 4.964 4.527 0.108 -0.068 0.325 35 F C -0.396 175.302 175.800 -0.169 0.000 1.082 35 F CA -3.098 54.894 58.000 -0.014 0.000 1.032 35 F CB 1.817 40.846 39.000 0.048 0.000 1.259 35 F HN 1.022 9.334 8.300 0.225 0.123 0.503 36 Y N -0.201 120.228 120.300 0.216 0.000 2.596 36 Y HA 0.623 5.407 4.550 0.161 -0.137 0.326 36 Y C 0.154 176.143 175.900 0.148 0.000 1.167 36 Y CA -1.376 56.811 58.100 0.145 0.000 1.246 36 Y CB 3.634 42.127 38.460 0.055 0.000 1.347 36 Y HN -0.010 8.351 8.280 0.371 0.142 0.515 37 S N -3.466 112.443 115.700 0.347 0.000 2.537 37 S HA 0.237 4.835 4.470 0.213 0.000 0.271 37 S C -2.050 172.733 174.600 0.305 0.000 1.148 37 S CA -0.667 57.693 58.200 0.266 0.000 0.868 37 S CB 2.778 66.112 63.200 0.222 0.000 1.115 37 S HN 0.209 8.768 8.310 0.415 0.000 0.461 38 I N 1.583 122.298 120.570 0.242 0.000 2.828 38 I HA 0.841 5.346 4.170 0.290 -0.161 0.302 38 I C -2.201 174.054 176.117 0.230 0.000 1.101 38 I CA -2.101 59.347 61.300 0.246 0.000 1.031 38 I CB 4.303 42.414 38.000 0.184 0.000 1.231 38 I HN 0.230 8.552 8.210 0.186 0.000 0.427 39 T N 6.385 121.095 114.554 0.260 0.000 2.942 39 T HA 0.286 4.731 4.350 0.159 0.000 0.327 39 T C -2.279 172.559 174.700 0.229 0.000 1.360 39 T CA -0.374 61.858 62.100 0.220 0.000 1.055 39 T CB 1.975 70.996 68.868 0.253 0.000 1.261 39 T HN 0.869 9.274 8.240 0.276 0.000 0.485 40 G N 2.497 111.396 108.800 0.164 0.000 2.347 40 G HA2 -0.201 3.841 3.960 0.138 0.000 0.477 40 G HA3 -0.201 3.905 3.960 0.243 0.000 0.477 40 G C -2.870 172.093 174.900 0.105 0.000 1.349 40 G CA -0.273 44.927 45.100 0.166 0.000 1.000 40 G HN 0.434 9.150 8.290 0.128 -0.349 0.605 41 Q N 1.417 121.268 119.800 0.085 0.000 2.283 41 Q HA -0.515 3.937 4.340 0.047 -0.083 0.301 41 Q C 0.698 176.719 176.000 0.035 0.000 1.063 41 Q CA 1.662 57.495 55.803 0.049 0.000 0.952 41 Q CB -0.724 28.030 28.738 0.028 0.000 1.166 41 Q HN 0.203 8.535 8.270 0.103 0.000 0.381 42 G N 4.086 112.910 108.800 0.040 0.000 2.278 42 G HA2 -0.360 3.725 3.960 0.041 0.000 0.210 42 G HA3 -0.360 3.566 3.960 -0.058 0.000 0.210 42 G C -1.234 173.718 174.900 0.088 0.000 1.000 42 G CA 0.490 45.605 45.100 0.025 0.000 0.635 42 G HN 0.719 9.038 8.290 0.047 0.000 0.495 43 A N 0.810 123.686 122.820 0.092 0.000 2.068 43 A HA 0.490 4.890 4.320 0.132 0.000 0.206 43 A C -0.295 177.340 177.584 0.086 0.000 1.822 43 A CA 0.923 53.027 52.037 0.113 0.000 0.899 43 A CB 1.342 20.419 19.000 0.129 0.000 1.251 43 A HN 0.207 8.317 8.150 0.078 0.087 0.599 44 D N -2.428 118.019 120.400 0.078 0.000 2.422 44 D HA 0.032 4.704 4.640 0.054 0.000 0.218 44 D C 0.274 176.602 176.300 0.048 0.000 1.047 44 D CA 0.735 54.770 54.000 0.058 0.000 0.885 44 D CB 1.678 42.511 40.800 0.055 0.000 1.035 44 D HN -0.391 8.031 8.370 0.087 0.000 0.502 45 K N 0.722 121.152 120.400 0.051 0.000 2.098 45 K HA 0.502 4.840 4.320 0.031 0.000 0.258 45 K C -2.451 174.170 176.600 0.035 0.000 0.973 45 K CA -2.940 53.370 56.287 0.038 0.000 0.898 45 K CB 1.316 33.839 32.500 0.039 0.000 1.057 45 K HN -0.642 7.550 8.250 0.062 0.095 0.447 46 P HA 0.054 4.617 4.420 0.028 -0.126 0.264 46 P C -2.323 174.990 177.300 0.021 0.000 1.193 46 P CA -1.159 61.955 63.100 0.023 0.000 0.763 46 P CB -1.153 30.556 31.700 0.015 0.000 0.810 47 P HA 0.068 4.506 4.420 0.031 0.000 0.269 47 P C -1.888 175.441 177.300 0.048 0.000 1.252 47 P CA -0.613 62.510 63.100 0.039 0.000 0.780 47 P CB 0.641 32.373 31.700 0.053 0.000 0.829 48 V N 2.722 122.662 119.914 0.043 0.000 2.530 48 V HA -0.254 3.985 4.120 0.057 -0.085 0.282 48 V C 0.257 176.386 176.094 0.058 0.000 1.048 48 V CA -0.249 62.081 62.300 0.050 0.000 0.997 48 V CB 0.513 32.359 31.823 0.040 0.000 0.987 48 V HN -0.188 8.023 8.190 0.035 0.000 0.477 49 G N 7.991 116.836 108.800 0.075 0.000 2.756 49 G HA2 -0.271 3.741 3.960 0.087 0.000 0.272 49 G HA3 -0.271 3.727 3.960 0.063 0.000 0.272 49 G C -1.778 173.186 174.900 0.106 0.000 1.128 49 G CA 0.019 45.168 45.100 0.081 0.000 1.145 49 G HN 0.037 8.261 8.290 0.081 0.115 0.545 50 V N -3.247 116.765 119.914 0.163 0.000 3.415 50 V HA 0.375 4.606 4.120 0.185 0.000 0.204 50 V C -1.325 175.024 176.094 0.424 0.000 1.365 50 V CA -0.525 61.926 62.300 0.252 0.000 1.310 50 V CB 1.709 33.672 31.823 0.233 0.000 1.231 50 V HN -0.017 8.275 8.190 0.170 0.000 0.538 51 F N -0.479 119.489 119.950 0.031 0.000 2.458 51 F HA 0.428 4.969 4.527 0.024 0.000 0.330 51 F C -1.088 174.735 175.800 0.038 0.000 1.082 51 F CA -1.168 56.847 58.000 0.026 0.000 0.995 51 F CB 2.909 41.916 39.000 0.013 0.000 1.170 51 F HN -0.203 8.231 8.300 0.407 0.110 0.478 52 I N -3.626 117.003 120.570 0.100 0.000 2.802 52 I HA 0.531 4.769 4.170 0.113 0.000 0.298 52 I C -2.117 174.027 176.117 0.045 0.000 1.176 52 I CA -1.411 59.936 61.300 0.077 0.000 1.025 52 I CB 3.827 41.854 38.000 0.045 0.000 1.243 52 I HN 1.051 9.137 8.210 -0.038 0.101 0.424 53 I N 1.465 122.073 120.570 0.064 0.000 2.730 53 I HA 0.542 4.929 4.170 0.029 -0.199 0.298 53 I C -1.134 175.018 176.117 0.058 0.000 1.089 53 I CA -1.851 59.476 61.300 0.045 0.000 1.041 53 I CB 4.938 42.962 38.000 0.039 0.000 1.235 53 I HN 0.148 8.408 8.210 0.082 0.000 0.423 54 E N 4.758 124.991 120.200 0.055 0.000 2.052 54 E HA 0.139 4.516 4.350 0.044 0.000 0.283 54 E C 0.386 177.013 176.600 0.044 0.000 1.071 54 E CA -1.753 54.677 56.400 0.051 0.000 0.851 54 E CB 0.214 29.961 29.700 0.079 0.000 1.066 54 E HN 0.138 8.532 8.360 0.057 0.000 0.396 55 R N 6.456 126.991 120.500 0.059 0.000 2.249 55 R HA -0.326 4.219 4.340 0.239 -0.062 0.230 55 R C 1.168 177.331 176.300 -0.229 0.000 1.121 55 R CA 2.764 58.918 56.100 0.091 0.000 0.997 55 R CB -0.434 29.957 30.300 0.152 0.000 0.867 55 R HN 0.411 8.719 8.270 0.063 0.000 0.465 56 E N 0.050 120.025 120.200 -0.375 0.000 2.035 56 E HA -0.080 3.011 4.350 -2.098 0.000 0.191 56 E C 1.177 177.565 176.600 -0.353 0.000 0.966 56 E CA 2.457 58.360 56.400 -0.827 0.000 0.823 56 E CB -0.265 29.168 29.700 -0.446 0.000 0.791 56 E HN -0.324 8.115 8.360 -0.171 -0.182 0.459 57 T N -5.658 108.844 114.554 -0.087 0.000 3.023 57 T HA -0.094 4.297 4.350 0.068 0.000 0.266 57 T C 1.065 175.780 174.700 0.026 0.000 1.093 57 T CA 0.672 62.807 62.100 0.058 0.000 1.129 57 T CB 0.042 69.042 68.868 0.221 0.000 0.899 57 T HN -0.289 7.914 8.240 -0.061 0.000 0.491 58 G N 0.910 109.705 108.800 -0.007 0.000 2.137 58 G HA2 -0.306 3.603 3.960 -0.227 0.000 0.237 58 G HA3 -0.306 3.390 3.960 -0.438 0.000 0.237 58 G C -0.841 173.866 174.900 -0.322 0.000 1.002 58 G CA -0.155 44.790 45.100 -0.258 0.000 0.702 58 G HN 0.118 8.296 8.290 0.019 0.124 0.515 59 W N 0.460 121.662 121.300 -0.164 0.000 2.368 59 W HA -0.154 4.405 4.660 -0.168 0.000 0.316 59 W C -0.972 175.444 176.519 -0.170 0.000 1.375 59 W CA 0.484 57.735 57.345 -0.157 0.000 1.261 59 W CB 0.628 30.020 29.460 -0.113 0.000 1.298 59 W HN -0.655 7.577 8.180 0.145 0.035 0.539 60 L N 6.728 128.021 121.223 0.116 0.000 2.268 60 L HA 0.318 4.762 4.340 -0.016 -0.113 0.289 60 L C -1.587 175.286 176.870 0.005 0.000 1.064 60 L CA -0.553 54.291 54.840 0.006 0.000 0.824 60 L CB 0.109 42.117 42.059 -0.085 0.000 1.202 60 L HN 0.851 8.979 8.230 0.007 0.106 0.433 61 K N 5.631 125.990 120.400 -0.069 0.000 2.295 61 K HA 0.694 4.987 4.320 -0.182 -0.081 0.239 61 K C -1.827 174.599 176.600 -0.290 0.000 0.991 61 K CA -1.897 54.292 56.287 -0.163 0.000 0.845 61 K CB 3.377 35.807 32.500 -0.116 0.000 1.197 61 K HN 0.933 9.158 8.250 -0.041 0.000 0.441 62 V N -2.393 117.339 119.914 -0.303 0.000 3.049 62 V HA 0.853 4.918 4.120 -0.219 -0.076 0.309 62 V C -0.755 175.371 176.094 0.054 0.000 1.148 62 V CA -2.852 59.283 62.300 -0.276 0.000 0.990 62 V CB 3.855 35.259 31.823 -0.698 0.000 1.039 62 V HN 0.711 8.749 8.190 -0.255 0.000 0.430 63 T N 1.292 115.924 114.554 0.130 0.000 3.051 63 T HA 0.087 4.660 4.350 0.370 0.000 0.255 63 T C 0.450 175.229 174.700 0.132 0.000 1.085 63 T CA 0.584 62.822 62.100 0.229 0.000 1.109 63 T CB 0.599 69.533 68.868 0.110 0.000 0.921 63 T HN 0.799 8.992 8.240 0.095 0.104 0.488 64 Q N 0.627 120.482 119.800 0.091 0.000 2.304 64 Q HA 0.398 4.494 4.340 -0.408 0.000 0.270 64 Q C -2.374 173.676 176.000 0.083 0.000 1.035 64 Q CA -3.139 52.619 55.803 -0.075 0.000 0.781 64 Q CB 2.847 31.576 28.738 -0.014 0.000 1.261 64 Q HN -0.820 7.509 8.270 0.151 0.032 0.444 65 P HA -0.090 4.435 4.420 0.175 0.000 0.275 65 P C -1.448 175.894 177.300 0.070 0.000 1.270 65 P CA -0.573 62.604 63.100 0.127 0.000 0.791 65 P CB 0.820 32.601 31.700 0.136 0.000 1.089 66 L N -3.593 117.656 121.223 0.043 0.000 2.416 66 L HA 0.162 4.463 4.340 -0.066 0.000 0.263 66 L C -1.335 175.586 176.870 0.086 0.000 1.065 66 L CA -0.964 53.868 54.840 -0.013 0.000 0.798 66 L CB 1.769 43.767 42.059 -0.102 0.000 1.267 66 L HN -0.317 7.950 8.230 0.062 0.000 0.467 67 D N -1.827 118.674 120.400 0.168 0.000 2.478 67 D HA 0.382 5.077 4.640 0.090 0.000 0.240 67 D C 0.020 176.399 176.300 0.132 0.000 1.364 67 D CA -1.256 52.819 54.000 0.125 0.000 0.987 67 D CB 2.075 42.935 40.800 0.100 0.000 1.328 67 D HN -0.305 8.243 8.370 0.297 0.000 0.584 68 R N 5.553 126.113 120.500 0.099 0.000 2.127 68 R HA -0.288 4.279 4.340 0.094 -0.171 0.238 68 R C 0.933 177.262 176.300 0.049 0.000 1.134 68 R CA 2.588 58.734 56.100 0.077 0.000 0.975 68 R CB -0.022 30.311 30.300 0.056 0.000 0.865 68 R HN 0.436 8.871 8.270 0.086 -0.114 0.447 69 E N -3.692 116.534 120.200 0.043 0.000 2.204 69 E HA -0.186 4.176 4.350 0.019 0.000 0.195 69 E C 0.708 177.320 176.600 0.019 0.000 0.990 69 E CA 2.144 58.560 56.400 0.026 0.000 0.821 69 E CB 0.046 29.760 29.700 0.024 0.000 0.750 69 E HN -0.240 8.419 8.360 0.050 -0.269 0.477 70 A N -2.433 120.406 122.820 0.033 0.000 1.909 70 A HA 0.106 4.425 4.320 -0.001 0.000 0.210 70 A C 0.337 177.902 177.584 -0.031 0.000 1.273 70 A CA 1.264 53.308 52.037 0.012 0.000 0.654 70 A CB 1.867 20.894 19.000 0.044 0.000 0.945 70 A HN -0.222 7.928 8.150 0.057 0.034 0.471 71 I N -1.996 118.562 120.570 -0.021 0.000 2.619 71 I HA 0.096 4.170 4.170 -0.160 0.000 0.292 71 I C -1.207 174.897 176.117 -0.021 0.000 1.100 71 I CA -0.469 60.734 61.300 -0.162 0.000 1.043 71 I CB 3.662 41.291 38.000 -0.619 0.000 1.239 71 I HN 0.148 8.404 8.210 0.076 0.000 0.420 72 A N 4.777 127.569 122.820 -0.046 0.000 2.220 72 A HA 0.092 4.463 4.320 0.084 0.000 0.211 72 A C -1.460 176.161 177.584 0.062 0.000 1.176 72 A CA 0.504 52.561 52.037 0.034 0.000 0.834 72 A CB 1.050 20.054 19.000 0.006 0.000 0.868 72 A HN 0.457 8.548 8.150 -0.099 0.000 0.488 73 K N -3.262 117.127 120.400 -0.018 0.000 2.589 73 K HA 0.418 4.953 4.320 0.174 -0.111 0.253 73 K C -2.175 174.380 176.600 -0.075 0.000 0.974 73 K CA -0.472 55.840 56.287 0.042 0.000 0.835 73 K CB 2.252 34.748 32.500 -0.006 0.000 1.272 73 K HN -0.915 7.203 8.250 -0.156 0.039 0.444 74 Y N 4.311 124.558 120.300 -0.089 0.000 2.376 74 Y HA 0.129 4.602 4.550 -0.129 0.000 0.325 74 Y C -1.189 174.626 175.900 -0.142 0.000 1.199 74 Y CA -0.598 57.414 58.100 -0.147 0.000 1.206 74 Y CB 2.922 41.220 38.460 -0.270 0.000 1.229 74 Y HN 0.794 9.344 8.280 0.451 0.000 0.480 75 I N -0.623 119.932 120.570 -0.025 0.000 2.545 75 I HA 0.575 4.830 4.170 -0.092 -0.141 0.292 75 I C -1.378 174.687 176.117 -0.088 0.000 1.040 75 I CA -1.072 60.178 61.300 -0.083 0.000 1.068 75 I CB 2.797 40.737 38.000 -0.100 0.000 1.251 75 I HN -0.398 7.967 8.210 -0.045 -0.182 0.424 76 L N 2.581 123.714 121.223 -0.149 0.000 2.341 76 L HA 0.449 4.814 4.340 0.041 0.000 0.254 76 L C -2.288 174.447 176.870 -0.226 0.000 1.040 76 L CA -1.447 53.350 54.840 -0.072 0.000 0.837 76 L CB 4.085 46.143 42.059 -0.001 0.000 1.425 76 L HN 0.698 8.815 8.230 -0.189 0.000 0.414 77 Y N -1.453 118.864 120.300 0.029 0.000 2.468 77 Y HA 0.794 5.495 4.550 -0.025 -0.166 0.342 77 Y C -0.708 175.202 175.900 0.016 0.000 1.021 77 Y CA -1.296 56.803 58.100 -0.002 0.000 1.079 77 Y CB 3.903 42.361 38.460 -0.003 0.000 1.226 77 Y HN 0.420 8.859 8.280 0.264 0.000 0.460 78 S N -0.820 114.921 115.700 0.068 0.000 2.627 78 S HA 0.622 5.378 4.470 0.288 -0.113 0.283 78 S C -1.383 173.127 174.600 -0.150 0.000 1.127 78 S CA -1.549 56.712 58.200 0.101 0.000 0.863 78 S CB 3.213 66.507 63.200 0.157 0.000 1.121 78 S HN 0.821 9.146 8.310 0.026 0.000 0.479 79 H N 0.074 119.231 119.070 0.144 0.000 2.679 79 H HA 0.433 5.042 4.556 0.088 0.000 0.367 79 H C -1.646 173.719 175.328 0.062 0.000 1.162 79 H CA -1.658 54.448 56.048 0.097 0.000 1.181 79 H CB 4.581 34.394 29.762 0.084 0.000 1.693 79 H HN 0.236 8.650 8.280 0.425 0.120 0.538 80 A N -0.679 122.206 122.820 0.109 0.000 2.365 80 A HA 0.868 5.350 4.320 -0.073 -0.206 0.318 80 A C -1.512 176.086 177.584 0.024 0.000 1.091 80 A CA -2.045 49.986 52.037 -0.011 0.000 0.763 80 A CB 3.182 22.137 19.000 -0.074 0.000 1.248 80 A HN 0.305 8.524 8.150 0.114 0.000 0.442 81 V N -0.126 119.797 119.914 0.016 0.000 3.007 81 V HA 0.269 4.479 4.120 -0.006 -0.094 0.311 81 V C -1.240 174.813 176.094 -0.068 0.000 1.120 81 V CA -1.887 60.412 62.300 -0.002 0.000 0.980 81 V CB 4.273 36.111 31.823 0.024 0.000 1.033 81 V HN 0.561 8.758 8.190 0.011 0.000 0.429 82 S N 3.013 118.646 115.700 -0.110 0.000 2.465 82 S HA 0.483 5.006 4.470 -0.145 -0.140 0.279 82 S C 1.827 176.219 174.600 -0.347 0.000 1.201 82 S CA -1.434 56.663 58.200 -0.172 0.000 1.053 82 S CB 0.678 63.812 63.200 -0.110 0.000 0.953 82 S HN 0.561 8.724 8.310 -0.083 0.097 0.488 83 S N 5.709 121.056 115.700 -0.588 0.000 2.571 83 S HA -0.285 3.404 4.470 -1.301 0.000 0.245 83 S C 0.193 174.553 174.600 -0.401 0.000 0.976 83 S CA 2.427 60.078 58.200 -0.915 0.000 0.954 83 S CB -0.494 62.134 63.200 -0.954 0.000 0.756 83 S HN 0.653 8.688 8.310 -0.458 0.000 0.535 84 N N -1.286 117.263 118.700 -0.251 0.000 2.409 84 N HA 0.002 4.666 4.740 -0.127 0.000 0.174 84 N C 0.699 176.139 175.510 -0.117 0.000 1.037 84 N CA 0.156 53.120 53.050 -0.143 0.000 0.898 84 N CB 0.976 39.403 38.487 -0.099 0.000 1.010 84 N HN -0.379 7.706 8.380 -0.244 0.148 0.445 85 G N 0.309 109.032 108.800 -0.129 0.000 2.318 85 G HA2 -0.269 3.637 3.960 -0.090 0.000 0.172 85 G HA3 -0.269 3.651 3.960 -0.067 0.000 0.172 85 G C -1.458 173.403 174.900 -0.066 0.000 1.002 85 G CA -0.286 44.762 45.100 -0.087 0.000 0.697 85 G HN 0.061 8.141 8.290 -0.164 0.112 0.483 86 E N 1.923 122.080 120.200 -0.070 0.000 2.174 86 E HA 0.175 4.504 4.350 -0.036 0.000 0.282 86 E C -1.373 175.201 176.600 -0.043 0.000 0.992 86 E CA -1.631 54.741 56.400 -0.047 0.000 0.803 86 E CB 1.536 31.210 29.700 -0.042 0.000 1.090 86 E HN 0.181 8.631 8.360 -0.089 -0.144 0.396 87 A N 4.970 127.775 122.820 -0.025 0.000 2.440 87 A HA -0.051 4.262 4.320 -0.013 0.000 0.251 87 A C -0.554 177.028 177.584 -0.003 0.000 1.089 87 A CA 0.890 52.921 52.037 -0.009 0.000 0.779 87 A CB 0.242 19.245 19.000 0.005 0.000 1.022 87 A HN 0.556 8.694 8.150 -0.020 0.000 0.492 88 V N -2.470 117.446 119.914 0.002 0.000 2.967 88 V HA 0.307 4.431 4.120 0.007 0.000 0.364 88 V C -1.058 175.048 176.094 0.020 0.000 1.373 88 V CA -1.046 61.257 62.300 0.006 0.000 1.193 88 V CB 1.193 33.012 31.823 -0.008 0.000 1.236 88 V HN -0.033 8.160 8.190 0.005 0.000 0.582 89 E N 0.118 120.344 120.200 0.043 0.000 2.374 89 E HA -0.067 4.382 4.350 0.057 -0.064 0.260 89 E C -1.004 175.629 176.600 0.055 0.000 1.101 89 E CA -0.290 56.154 56.400 0.072 0.000 0.907 89 E CB 0.729 30.522 29.700 0.155 0.000 1.014 89 E HN -0.343 8.044 8.360 0.044 0.000 0.427 90 D N -1.134 119.286 120.400 0.034 0.000 2.717 90 D HA 0.214 4.872 4.640 0.030 0.000 0.223 90 D C -2.467 173.819 176.300 -0.023 0.000 1.240 90 D CA -1.199 52.811 54.000 0.017 0.000 0.801 90 D CB 3.269 44.081 40.800 0.020 0.000 1.556 90 D HN 0.071 8.455 8.370 0.023 0.000 0.462 91 P HA -0.072 4.308 4.420 -0.066 0.000 0.250 91 P C -1.690 175.636 177.300 0.044 0.000 1.198 91 P CA 0.498 63.597 63.100 -0.001 0.000 1.118 91 P CB -0.605 31.112 31.700 0.028 0.000 1.208 92 M N 4.566 124.175 119.600 0.015 0.000 2.205 92 M HA 0.202 4.694 4.480 0.019 0.000 0.344 92 M C -1.382 174.907 176.300 -0.019 0.000 1.085 92 M CA -0.450 54.858 55.300 0.014 0.000 1.001 92 M CB 2.896 35.497 32.600 0.001 0.000 1.626 92 M HN -0.182 8.064 8.290 -0.073 0.000 0.442 93 E N 3.840 123.972 120.200 -0.114 0.000 2.081 93 E HA 0.428 4.424 4.350 -0.783 -0.116 0.276 93 E C -1.050 175.384 176.600 -0.277 0.000 0.950 93 E CA -1.458 54.691 56.400 -0.418 0.000 0.776 93 E CB 0.360 29.823 29.700 -0.395 0.000 1.094 93 E HN 0.406 8.731 8.360 -0.057 0.000 0.402 94 I N 6.642 127.045 120.570 -0.278 0.000 2.325 94 I HA -0.038 4.057 4.170 -0.126 0.000 0.291 94 I C -1.358 174.669 176.117 -0.150 0.000 1.019 94 I CA -0.268 60.937 61.300 -0.159 0.000 1.302 94 I CB 1.686 39.624 38.000 -0.103 0.000 1.401 94 I HN 0.867 8.762 8.210 -0.358 0.100 0.485 95 V N 8.263 128.113 119.914 -0.107 0.000 2.383 95 V HA 0.209 4.277 4.120 -0.087 0.000 0.275 95 V C -1.415 174.660 176.094 -0.031 0.000 1.036 95 V CA -1.575 60.681 62.300 -0.074 0.000 0.889 95 V CB -0.109 31.676 31.823 -0.064 0.000 0.985 95 V HN -0.135 7.997 8.190 -0.096 0.000 0.459 96 I N 8.401 128.972 120.570 0.002 0.000 2.382 96 I HA 0.136 4.455 4.170 0.031 -0.130 0.285 96 I C -1.833 174.335 176.117 0.086 0.000 1.007 96 I CA -1.125 60.204 61.300 0.048 0.000 1.142 96 I CB 1.902 39.948 38.000 0.076 0.000 1.289 96 I HN 1.050 9.260 8.210 -0.002 0.000 0.453 97 T N 8.052 122.644 114.554 0.063 0.000 2.922 97 T HA 0.266 4.671 4.350 0.091 0.000 0.285 97 T C -1.006 173.751 174.700 0.095 0.000 1.005 97 T CA -1.189 60.955 62.100 0.075 0.000 1.061 97 T CB 1.483 70.374 68.868 0.038 0.000 1.007 97 T HN 0.687 8.844 8.240 0.040 0.107 0.502 98 V N 7.277 127.260 119.914 0.116 0.000 2.785 98 V HA 0.537 4.919 4.120 0.100 -0.202 0.300 98 V C 0.238 176.372 176.094 0.068 0.000 1.062 98 V CA -0.797 61.569 62.300 0.110 0.000 1.029 98 V CB 0.845 32.761 31.823 0.155 0.000 1.024 98 V HN 0.355 8.615 8.190 0.116 0.000 0.477 99 T N 5.828 120.415 114.554 0.056 0.000 2.909 99 T HA 0.198 4.570 4.350 0.036 0.000 0.299 99 T C -1.201 173.521 174.700 0.037 0.000 1.073 99 T CA -1.261 60.863 62.100 0.039 0.000 0.999 99 T CB 3.468 72.354 68.868 0.030 0.000 1.098 99 T HN -0.076 8.199 8.240 0.059 0.000 0.477 100 D N 4.258 124.676 120.400 0.030 0.000 2.533 100 D HA -0.137 4.522 4.640 0.031 0.000 0.236 100 D C 0.080 176.395 176.300 0.026 0.000 1.137 100 D CA 1.276 55.292 54.000 0.027 0.000 0.867 100 D CB 0.288 41.101 40.800 0.021 0.000 1.170 100 D HN 0.146 8.533 8.370 0.027 0.000 0.474 101 Q N 1.875 121.692 119.800 0.028 0.000 2.726 101 Q HA -0.293 4.063 4.340 0.027 0.000 0.242 101 Q C 0.256 176.268 176.000 0.019 0.000 1.130 101 Q CA 0.412 56.231 55.803 0.026 0.000 1.031 101 Q CB 0.242 28.998 28.738 0.030 0.000 1.326 101 Q HN 0.085 8.374 8.270 0.031 0.000 0.572 102 N N -1.245 117.464 118.700 0.015 0.000 2.585 102 N HA -0.361 4.384 4.740 0.009 0.000 0.188 102 N C -1.484 174.033 175.510 0.010 0.000 1.102 102 N CA 1.333 54.389 53.050 0.010 0.000 0.920 102 N CB 0.347 38.837 38.487 0.005 0.000 0.963 102 N HN 0.424 8.814 8.380 0.016 0.000 0.447 103 D N -1.053 119.355 120.400 0.013 0.000 2.313 103 D HA 0.103 4.749 4.640 0.010 0.000 0.239 103 D C -1.575 174.732 176.300 0.012 0.000 1.142 103 D CA 0.105 54.113 54.000 0.012 0.000 0.847 103 D CB -0.730 40.079 40.800 0.014 0.000 1.082 103 D HN -0.208 8.066 8.370 0.016 0.106 0.480 104 N N 0.000 118.706 118.700 0.010 0.000 1.763 104 N HA 0.000 4.746 4.740 0.010 0.000 0.220 104 N CA 0.000 53.056 53.050 0.009 0.000 0.885 104 N CB 0.000 38.493 38.487 0.010 0.000 1.341 104 N HN 0.000 8.385 8.380 0.008 0.000 0.667