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 1kso_1_B DATA FIRST_RESID 2 DATA SEQUENCE ARPLEQAVAA IVCTFQEYAG RCGDKYKLCQ AELKELLQKE LATWTPTEFR DATA SEQUENCE ECDYNKFMSV LDTNKDCEVD FVEYVRSLAC LCLYCHEYFK DCP 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 2 A HA 0.000 4.320 4.320 0.000 0.000 0.244 2 A C 0.000 177.591 177.584 0.012 0.000 1.274 2 A CA 0.000 52.044 52.037 0.012 0.000 0.836 2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 R N 1.020 121.527 120.500 0.012 0.000 2.234 3 R HA 0.419 4.742 4.340 -0.028 0.000 0.324 3 R C -2.115 174.194 176.300 0.015 0.000 1.054 3 R CA -1.642 54.466 56.100 0.012 0.000 0.912 3 R CB 0.945 31.252 30.300 0.011 0.000 1.030 3 R HN 0.255 8.525 8.270 0.000 0.000 0.455 4 P HA -0.202 4.218 4.420 0.000 0.000 0.215 4 P C 1.120 178.434 177.300 0.022 0.000 1.157 4 P CA 0.818 63.930 63.100 0.019 0.000 0.874 4 P CB 0.223 31.932 31.700 0.016 0.000 0.790 5 L N -0.095 121.139 121.223 0.017 0.000 2.141 5 L HA -0.137 4.186 4.340 -0.028 0.000 0.209 5 L C 2.028 178.913 176.870 0.025 0.000 1.094 5 L CA 1.813 56.664 54.840 0.019 0.000 0.763 5 L CB -1.046 41.021 42.059 0.012 0.000 0.908 5 L HN -0.043 8.187 8.230 0.000 0.000 0.437 6 E N -1.063 119.151 120.200 0.023 0.000 2.051 6 E HA -0.267 4.066 4.350 -0.028 0.000 0.192 6 E C 2.131 178.751 176.600 0.033 0.000 0.991 6 E CA 1.263 57.679 56.400 0.026 0.000 0.799 6 E CB -0.100 29.613 29.700 0.021 0.000 0.748 6 E HN 0.475 8.835 8.360 0.000 0.000 0.449 7 Q N 0.312 120.131 119.800 0.032 0.000 2.119 7 Q HA -0.053 4.270 4.340 -0.028 0.000 0.201 7 Q C 1.949 177.977 176.000 0.047 0.000 0.972 7 Q CA 1.484 57.310 55.803 0.038 0.000 0.847 7 Q CB -0.388 28.370 28.738 0.034 0.000 0.903 7 Q HN 0.294 8.564 8.270 0.000 0.000 0.433 8 A N -0.365 122.481 122.820 0.044 0.000 1.877 8 A HA -0.128 4.175 4.320 -0.028 0.000 0.216 8 A C 2.243 179.863 177.584 0.060 0.000 1.186 8 A CA 1.612 53.678 52.037 0.049 0.000 0.620 8 A CB -0.694 18.331 19.000 0.042 0.000 0.822 8 A HN 0.224 8.374 8.150 0.000 0.000 0.443 9 V N -0.185 119.765 119.914 0.060 0.000 2.453 9 V HA -0.169 3.934 4.120 -0.028 0.000 0.247 9 V C 3.003 179.161 176.094 0.107 0.000 1.048 9 V CA 1.634 63.983 62.300 0.083 0.000 1.049 9 V CB -1.173 30.692 31.823 0.071 0.000 0.672 9 V HN 0.600 8.790 8.190 0.000 0.000 0.457 10 A N 0.281 123.149 122.820 0.080 0.000 1.933 10 A HA -0.131 4.172 4.320 -0.028 0.000 0.218 10 A C 2.422 180.067 177.584 0.101 0.000 1.175 10 A CA 2.074 54.157 52.037 0.077 0.000 0.628 10 A CB -0.699 18.334 19.000 0.054 0.000 0.814 10 A HN 0.560 8.710 8.150 0.000 0.000 0.444 11 A N 0.643 123.521 122.820 0.098 0.000 1.930 11 A HA -0.071 4.232 4.320 -0.028 0.000 0.217 11 A C 2.117 179.799 177.584 0.163 0.000 1.175 11 A CA 1.438 53.541 52.037 0.109 0.000 0.627 11 A CB -0.802 18.248 19.000 0.083 0.000 0.815 11 A HN 0.979 9.129 8.150 0.000 0.000 0.443 12 I N -2.824 117.858 120.570 0.187 0.000 2.493 12 I HA -0.087 4.066 4.170 -0.028 0.000 0.254 12 I C 1.795 178.197 176.117 0.475 0.000 1.160 12 I CA 1.206 62.684 61.300 0.298 0.000 1.445 12 I CB -0.447 37.674 38.000 0.202 0.000 1.086 12 I HN 0.027 8.237 8.210 0.000 0.000 0.433 13 V N 0.869 121.001 119.914 0.364 0.000 2.488 13 V HA -0.230 3.873 4.120 -0.028 0.000 0.246 13 V C 2.855 179.110 176.094 0.268 0.000 1.046 13 V CA 1.766 64.263 62.300 0.328 0.000 1.053 13 V CB -0.302 31.586 31.823 0.108 0.000 0.679 13 V HN 0.788 8.978 8.190 0.000 0.000 0.458 14 C N 0.350 119.768 119.300 0.197 0.000 2.413 14 C HA -0.199 4.244 4.460 -0.028 0.000 0.276 14 C C 3.018 178.110 174.990 0.171 0.000 1.248 14 C CA 2.171 61.277 59.018 0.147 0.000 1.742 14 C CB -1.128 26.678 27.740 0.110 0.000 2.017 14 C HN 0.626 8.856 8.230 0.000 0.000 0.481 15 T N 0.143 114.829 114.554 0.221 0.000 2.821 15 T HA -0.119 4.214 4.350 -0.028 0.000 0.267 15 T C 1.421 176.248 174.700 0.212 0.000 1.046 15 T CA 1.725 63.968 62.100 0.238 0.000 1.139 15 T CB -0.530 68.491 68.868 0.254 0.000 0.871 15 T HN 0.636 8.876 8.240 0.000 0.000 0.454 16 F N 1.850 121.795 119.950 -0.008 0.000 2.102 16 F HA -0.132 4.374 4.527 -0.035 0.000 0.298 16 F C 2.647 178.429 175.800 -0.030 0.000 1.105 16 F CA 1.624 59.491 58.000 -0.221 0.000 1.239 16 F CB -0.396 38.514 39.000 -0.151 0.000 0.991 16 F HN 0.093 8.393 8.300 0.000 0.000 0.474 17 Q N 0.034 119.912 119.800 0.129 0.000 2.135 17 Q HA -0.295 4.028 4.340 -0.028 0.000 0.204 17 Q C 2.154 178.112 176.000 -0.069 0.000 0.981 17 Q CA 1.946 57.757 55.803 0.013 0.000 0.856 17 Q CB -0.286 28.492 28.738 0.065 0.000 0.902 17 Q HN 0.507 8.777 8.270 0.000 0.000 0.425 18 E N -0.552 119.640 120.200 -0.013 0.000 2.077 18 E HA -0.203 4.130 4.350 -0.028 0.000 0.193 18 E C 1.240 177.697 176.600 -0.239 0.000 0.989 18 E CA 1.730 58.074 56.400 -0.094 0.000 0.800 18 E CB -0.259 29.418 29.700 -0.038 0.000 0.746 18 E HN 0.548 8.908 8.360 0.000 0.000 0.452 19 Y N -0.582 119.590 120.300 -0.214 0.000 2.262 19 Y HA 0.305 4.839 4.550 -0.026 0.000 0.295 19 Y C 2.260 177.969 175.900 -0.319 0.000 1.121 19 Y CA 0.855 58.810 58.100 -0.241 0.000 1.144 19 Y CB -0.689 37.626 38.460 -0.243 0.000 1.043 19 Y HN 0.152 8.432 8.280 0.000 0.000 0.528 20 A N -0.066 122.532 122.820 -0.371 0.000 1.969 20 A HA -0.027 4.276 4.320 -0.028 0.000 0.218 20 A C 2.392 179.814 177.584 -0.270 0.000 1.169 20 A CA 1.565 53.330 52.037 -0.454 0.000 0.635 20 A CB -1.313 17.129 19.000 -0.930 0.000 0.810 20 A HN 0.443 8.593 8.150 0.000 0.000 0.445 21 G N -0.992 107.674 108.800 -0.224 0.000 2.744 21 G HA2 -0.047 3.896 3.960 -0.028 0.000 0.211 21 G HA3 -0.047 3.896 3.960 -0.028 0.000 0.211 21 G C 1.509 176.322 174.900 -0.144 0.000 1.143 21 G CA 0.409 45.409 45.100 -0.166 0.000 0.788 21 G HN 0.552 8.842 8.290 0.000 0.000 0.534 22 R N -0.420 119.988 120.500 -0.153 0.000 2.094 22 R HA -0.042 4.281 4.340 -0.028 0.000 0.239 22 R C 1.006 177.244 176.300 -0.103 0.000 1.137 22 R CA 1.533 57.554 56.100 -0.132 0.000 0.943 22 R CB -0.542 29.676 30.300 -0.136 0.000 0.850 22 R HN 0.588 8.858 8.270 0.000 0.000 0.433 23 C N -4.245 114.996 119.300 -0.099 0.000 3.307 23 C HA 0.754 5.197 4.460 -0.028 0.000 0.333 23 C C 0.553 175.496 174.990 -0.077 0.000 1.291 23 C CA -0.702 58.269 59.018 -0.079 0.000 1.273 23 C CB 1.160 28.862 27.740 -0.062 0.000 1.580 23 C HN 0.807 9.037 8.230 0.000 0.000 0.481 24 G N 1.183 109.944 108.800 -0.065 0.000 2.528 24 G HA2 -0.046 3.897 3.960 -0.028 0.000 0.262 24 G HA3 -0.046 3.897 3.960 -0.028 0.000 0.262 24 G C -0.482 174.373 174.900 -0.074 0.000 1.200 24 G CA 0.627 45.693 45.100 -0.055 0.000 0.951 24 G HN 1.465 9.755 8.290 0.000 0.000 0.566 25 D N 1.878 122.246 120.400 -0.053 0.000 2.349 25 D HA 0.145 4.768 4.640 -0.028 0.000 0.266 25 D C 1.928 178.153 176.300 -0.124 0.000 1.293 25 D CA 0.533 54.498 54.000 -0.058 0.000 0.926 25 D CB 0.561 41.378 40.800 0.028 0.000 1.090 25 D HN 0.661 9.031 8.370 0.000 0.000 0.502 26 K N 3.241 123.472 120.400 -0.282 0.000 2.442 26 K HA -0.194 4.109 4.320 -0.028 0.000 0.198 26 K C 0.383 176.827 176.600 -0.261 0.000 1.044 26 K CA 1.092 57.167 56.287 -0.354 0.000 0.948 26 K CB -0.174 32.031 32.500 -0.492 0.000 0.762 26 K HN 0.398 8.648 8.250 0.000 0.000 0.472 27 Y N 1.124 121.502 120.300 0.128 0.000 2.457 27 Y HA 0.306 4.846 4.550 -0.016 0.000 0.263 27 Y C 0.162 176.283 175.900 0.368 0.000 1.164 27 Y CA -0.366 57.894 58.100 0.267 0.000 1.274 27 Y CB 0.433 38.984 38.460 0.152 0.000 1.097 27 Y HN -0.105 8.175 8.280 0.000 0.000 0.523 28 K N 0.453 121.027 120.400 0.289 0.000 2.443 28 K HA 0.651 4.953 4.320 -0.028 0.000 0.251 28 K C -1.029 175.586 176.600 0.025 0.000 0.972 28 K CA -0.640 55.787 56.287 0.234 0.000 0.833 28 K CB 2.870 35.465 32.500 0.159 0.000 1.317 28 K HN 0.011 8.261 8.250 0.000 0.000 0.441 29 L N 0.143 121.398 121.223 0.053 0.000 2.283 29 L HA 0.603 4.926 4.340 -0.028 0.000 0.259 29 L C -0.098 176.786 176.870 0.023 0.000 1.027 29 L CA -1.128 53.691 54.840 -0.035 0.000 0.828 29 L CB 2.087 44.118 42.059 -0.047 0.000 1.380 29 L HN 0.842 9.072 8.230 0.000 0.000 0.425 30 C N -1.811 117.492 119.300 0.005 0.000 2.630 30 C HA 0.399 4.842 4.460 -0.028 0.000 0.346 30 C C 1.220 176.213 174.990 0.005 0.000 1.245 30 C CA -0.655 58.370 59.018 0.011 0.000 1.804 30 C CB 1.546 29.287 27.740 0.002 0.000 2.279 30 C HN 0.942 9.172 8.230 0.000 0.000 0.498 31 Q N 0.645 120.442 119.800 -0.006 0.000 2.181 31 Q HA -0.123 4.200 4.340 -0.028 0.000 0.205 31 Q C 2.342 178.324 176.000 -0.029 0.000 0.980 31 Q CA 1.890 57.678 55.803 -0.026 0.000 0.862 31 Q CB -0.244 28.465 28.738 -0.049 0.000 0.905 31 Q HN 0.940 9.210 8.270 0.000 0.000 0.429 32 A N 1.531 124.340 122.820 -0.018 0.000 1.902 32 A HA -0.229 4.074 4.320 -0.028 0.000 0.217 32 A C 1.835 179.420 177.584 0.002 0.000 1.181 32 A CA 1.483 53.513 52.037 -0.011 0.000 0.623 32 A CB -0.362 18.636 19.000 -0.003 0.000 0.818 32 A HN 0.341 8.491 8.150 0.000 0.000 0.443 33 E N -0.738 119.468 120.200 0.010 0.000 2.110 33 E HA -0.168 4.165 4.350 -0.028 0.000 0.193 33 E C 1.922 178.494 176.600 -0.045 0.000 0.988 33 E CA 1.118 57.538 56.400 0.034 0.000 0.804 33 E CB -0.247 29.478 29.700 0.043 0.000 0.745 33 E HN 0.510 8.870 8.360 0.000 0.000 0.458 34 L N 1.614 122.814 121.223 -0.039 0.000 2.046 34 L HA -0.173 4.150 4.340 -0.028 0.000 0.208 34 L C 2.179 179.021 176.870 -0.046 0.000 1.077 34 L CA 1.811 56.631 54.840 -0.034 0.000 0.747 34 L CB -0.278 41.800 42.059 0.032 0.000 0.896 34 L HN -0.133 8.097 8.230 0.000 0.000 0.432 35 K N 0.162 120.540 120.400 -0.037 0.000 2.026 35 K HA -0.238 4.065 4.320 -0.028 0.000 0.208 35 K C 2.165 178.753 176.600 -0.019 0.000 1.048 35 K CA 2.019 58.289 56.287 -0.028 0.000 0.929 35 K CB -0.438 32.041 32.500 -0.035 0.000 0.713 35 K HN 0.542 8.792 8.250 0.000 0.000 0.439 36 E N 0.157 120.349 120.200 -0.013 0.000 2.058 36 E HA -0.220 4.113 4.350 -0.028 0.000 0.194 36 E C 2.084 178.658 176.600 -0.045 0.000 0.997 36 E CA 1.388 57.805 56.400 0.028 0.000 0.801 36 E CB -0.219 29.552 29.700 0.117 0.000 0.746 36 E HN 0.416 8.776 8.360 0.000 0.000 0.450 37 L N 0.668 121.715 121.223 -0.294 0.000 2.017 37 L HA -0.204 4.119 4.340 -0.028 0.000 0.208 37 L C 2.432 179.174 176.870 -0.213 0.000 1.073 37 L CA 1.180 55.652 54.840 -0.613 0.000 0.745 37 L CB -0.163 41.338 42.059 -0.930 0.000 0.894 37 L HN 0.241 8.471 8.230 0.000 0.000 0.432 38 L N -0.700 120.465 121.223 -0.097 0.000 2.046 38 L HA -0.233 4.090 4.340 -0.028 0.000 0.208 38 L C 2.697 179.582 176.870 0.024 0.000 1.077 38 L CA 1.361 56.192 54.840 -0.015 0.000 0.747 38 L CB -0.600 41.490 42.059 0.051 0.000 0.896 38 L HN 0.385 8.615 8.230 0.000 0.000 0.432 39 Q N -0.046 119.777 119.800 0.038 0.000 2.119 39 Q HA -0.183 4.140 4.340 -0.028 0.000 0.201 39 Q C 2.148 178.190 176.000 0.069 0.000 0.972 39 Q CA 1.308 57.155 55.803 0.073 0.000 0.847 39 Q CB 0.046 28.825 28.738 0.069 0.000 0.903 39 Q HN 0.496 8.766 8.270 0.000 0.000 0.433 40 K N -0.014 120.422 120.400 0.059 0.000 2.128 40 K HA -0.027 4.276 4.320 -0.028 0.000 0.202 40 K C 1.743 178.383 176.600 0.067 0.000 1.050 40 K CA 0.618 56.955 56.287 0.082 0.000 0.966 40 K CB 0.315 32.898 32.500 0.138 0.000 0.759 40 K HN 0.045 8.295 8.250 0.000 0.000 0.454 41 E N 0.506 120.726 120.200 0.033 0.000 2.385 41 E HA 0.034 4.367 4.350 -0.028 0.000 0.194 41 E C 0.898 177.459 176.600 -0.065 0.000 1.013 41 E CA 0.621 57.026 56.400 0.009 0.000 0.866 41 E CB 0.445 30.148 29.700 0.004 0.000 0.832 41 E HN 0.242 8.602 8.360 0.000 0.000 0.500 42 L N 0.304 121.479 121.223 -0.079 0.000 3.255 42 L HA 0.367 4.690 4.340 -0.028 0.000 0.293 42 L C 1.382 178.272 176.870 0.035 0.000 1.302 42 L CA -0.251 54.483 54.840 -0.178 0.000 0.977 42 L CB 0.524 42.397 42.059 -0.310 0.000 1.390 42 L HN -0.074 8.156 8.230 0.000 0.000 0.588 43 A N 0.230 123.094 122.820 0.073 0.000 1.986 43 A HA -0.223 4.080 4.320 -0.028 0.000 0.220 43 A C 2.280 179.964 177.584 0.166 0.000 1.171 43 A CA 2.564 54.673 52.037 0.120 0.000 0.640 43 A CB -0.478 18.578 19.000 0.093 0.000 0.811 43 A HN 0.538 8.688 8.150 0.000 0.000 0.451 44 T N -5.650 109.035 114.554 0.219 0.000 3.081 44 T HA 0.036 4.369 4.350 -0.028 0.000 0.255 44 T C 0.139 175.023 174.700 0.306 0.000 1.113 44 T CA -0.237 62.003 62.100 0.233 0.000 1.082 44 T CB -0.318 68.680 68.868 0.217 0.000 0.939 44 T HN 0.336 8.576 8.240 0.000 0.000 0.506 45 W N 4.071 125.393 121.300 0.036 0.000 2.356 45 W HA 0.502 5.151 4.660 -0.019 0.000 0.311 45 W C 0.540 177.040 176.519 -0.032 0.000 1.328 45 W CA -0.621 56.737 57.345 0.022 0.000 1.251 45 W CB 0.104 29.605 29.460 0.069 0.000 1.280 45 W HN 0.217 8.397 8.180 0.000 0.000 0.524 46 T N 1.784 116.337 114.554 -0.002 0.000 2.906 46 T HA 0.624 4.957 4.350 -0.028 0.000 0.295 46 T C -2.710 171.825 174.700 -0.274 0.000 1.061 46 T CA -2.863 59.116 62.100 -0.202 0.000 1.000 46 T CB 2.119 70.903 68.868 -0.140 0.000 1.103 46 T HN -0.085 8.155 8.240 0.000 0.000 0.486 47 P HA 0.191 4.611 4.420 0.000 0.000 0.267 47 P C 0.381 177.606 177.300 -0.125 0.000 1.200 47 P CA -0.123 62.813 63.100 -0.273 0.000 0.772 47 P CB 0.184 31.682 31.700 -0.338 0.000 0.855 48 T N -1.268 113.266 114.554 -0.035 0.000 2.816 48 T HA 0.088 4.421 4.350 -0.028 0.000 0.282 48 T C 1.384 176.096 174.700 0.021 0.000 0.993 48 T CA -0.574 61.524 62.100 -0.003 0.000 0.994 48 T CB 0.507 69.405 68.868 0.051 0.000 1.025 48 T HN 0.501 8.741 8.240 0.000 0.000 0.529 49 E N 0.432 120.655 120.200 0.038 0.000 2.208 49 E HA -0.266 4.067 4.350 -0.028 0.000 0.202 49 E C 1.212 177.894 176.600 0.136 0.000 1.014 49 E CA 1.662 58.100 56.400 0.064 0.000 0.819 49 E CB -0.531 29.206 29.700 0.062 0.000 0.735 49 E HN 0.718 9.078 8.360 0.000 0.000 0.469 50 F N 0.799 120.745 119.950 -0.008 0.000 2.500 50 F HA 0.270 4.780 4.527 -0.028 0.000 0.285 50 F C 1.726 177.525 175.800 -0.002 0.000 1.088 50 F CA -0.037 57.962 58.000 -0.001 0.000 1.432 50 F CB 0.307 39.312 39.000 0.008 0.000 1.131 50 F HN -0.170 8.130 8.300 0.000 0.000 0.582 51 R N 1.180 121.646 120.500 -0.057 0.000 2.346 51 R HA 0.016 4.339 4.340 -0.028 0.000 0.225 51 R C 1.596 177.777 176.300 -0.198 0.000 0.987 51 R CA 0.212 56.212 56.100 -0.166 0.000 1.106 51 R CB -0.921 29.417 30.300 0.064 0.000 1.090 51 R HN 0.501 8.771 8.270 0.000 0.000 0.502 52 E N 0.141 120.241 120.200 -0.166 0.000 2.058 52 E HA -0.228 4.105 4.350 -0.028 0.000 0.194 52 E C 1.710 178.252 176.600 -0.097 0.000 0.997 52 E CA 1.514 57.849 56.400 -0.107 0.000 0.801 52 E CB -0.010 29.640 29.700 -0.084 0.000 0.746 52 E HN 0.290 8.650 8.360 0.000 0.000 0.450 53 C N 1.101 120.297 119.300 -0.173 0.000 2.442 53 C HA -0.173 4.270 4.460 -0.028 0.000 0.279 53 C C 2.085 176.971 174.990 -0.172 0.000 1.237 53 C CA 1.677 60.605 59.018 -0.151 0.000 1.722 53 C CB -1.102 26.526 27.740 -0.186 0.000 2.056 53 C HN 0.533 8.763 8.230 0.000 0.000 0.469 54 D N -1.057 119.170 120.400 -0.289 0.000 2.133 54 D HA -0.214 4.409 4.640 -0.028 0.000 0.192 54 D C 1.801 177.796 176.300 -0.508 0.000 1.001 54 D CA 2.064 55.819 54.000 -0.409 0.000 0.844 54 D CB -0.636 39.803 40.800 -0.602 0.000 0.944 54 D HN 0.759 9.129 8.370 0.000 0.000 0.447 55 Y N 1.737 121.621 120.300 -0.694 0.000 2.049 55 Y HA -0.277 4.255 4.550 -0.029 0.000 0.277 55 Y C 1.967 177.830 175.900 -0.060 0.000 1.143 55 Y CA 1.708 59.577 58.100 -0.385 0.000 1.115 55 Y CB -0.343 38.009 38.460 -0.180 0.000 0.975 55 Y HN -0.104 8.176 8.280 0.000 0.000 0.487 56 N N 0.728 119.514 118.700 0.143 0.000 2.091 56 N HA -0.233 4.490 4.740 -0.028 0.000 0.193 56 N C 1.692 177.182 175.510 -0.033 0.000 1.021 56 N CA 2.108 55.205 53.050 0.077 0.000 0.862 56 N CB -0.382 38.150 38.487 0.076 0.000 1.018 56 N HN 0.504 8.884 8.380 0.000 0.000 0.429 57 K N 0.035 120.410 120.400 -0.042 0.000 2.001 57 K HA -0.098 4.205 4.320 -0.028 0.000 0.208 57 K C 2.012 178.595 176.600 -0.029 0.000 1.048 57 K CA 0.809 57.075 56.287 -0.036 0.000 0.932 57 K CB -0.415 32.066 32.500 -0.032 0.000 0.715 57 K HN 0.058 8.308 8.250 0.000 0.000 0.437 58 F N 1.938 121.800 119.950 -0.146 0.000 2.087 58 F HA -0.307 4.201 4.527 -0.031 0.000 0.299 58 F C 2.171 177.891 175.800 -0.134 0.000 1.100 58 F CA 1.622 59.568 58.000 -0.090 0.000 1.226 58 F CB -0.058 38.954 39.000 0.020 0.000 0.983 58 F HN -0.029 8.271 8.300 0.000 0.000 0.479 59 M N -0.798 118.732 119.600 -0.118 0.000 2.175 59 M HA -0.145 4.318 4.480 -0.028 0.000 0.264 59 M C 2.553 178.759 176.300 -0.156 0.000 1.063 59 M CA 1.587 56.779 55.300 -0.181 0.000 1.119 59 M CB -1.752 30.712 32.600 -0.227 0.000 1.377 59 M HN 0.289 8.579 8.290 0.000 0.000 0.415 60 S N 0.420 116.048 115.700 -0.119 0.000 2.368 60 S HA -0.075 4.378 4.470 -0.028 0.000 0.224 60 S C 2.033 176.568 174.600 -0.109 0.000 1.029 60 S CA 1.074 59.222 58.200 -0.086 0.000 0.988 60 S CB -0.157 63.010 63.200 -0.056 0.000 0.838 60 S HN 0.238 8.548 8.310 0.000 0.000 0.462 61 V N 2.422 122.249 119.914 -0.145 0.000 2.380 61 V HA -0.188 3.915 4.120 -0.028 0.000 0.251 61 V C 2.347 178.336 176.094 -0.175 0.000 1.063 61 V CA 1.849 64.057 62.300 -0.155 0.000 1.055 61 V CB -0.773 30.937 31.823 -0.189 0.000 0.657 61 V HN 0.504 8.694 8.190 0.000 0.000 0.455 62 L N -0.253 120.828 121.223 -0.237 0.000 2.261 62 L HA -0.195 4.128 4.340 -0.028 0.000 0.216 62 L C 2.061 178.862 176.870 -0.115 0.000 1.114 62 L CA 1.319 56.039 54.840 -0.200 0.000 0.777 62 L CB -0.584 41.341 42.059 -0.224 0.000 0.910 62 L HN 0.392 8.622 8.230 0.000 0.000 0.440 63 D N -1.076 119.267 120.400 -0.095 0.000 2.347 63 D HA -0.080 4.543 4.640 -0.028 0.000 0.213 63 D C 2.156 178.426 176.300 -0.050 0.000 0.985 63 D CA 1.440 55.404 54.000 -0.060 0.000 0.879 63 D CB 0.183 40.955 40.800 -0.047 0.000 0.919 63 D HN 0.408 8.778 8.370 0.000 0.000 0.526 64 T N -1.673 112.846 114.554 -0.058 0.000 2.995 64 T HA -0.096 4.237 4.350 -0.028 0.000 0.269 64 T C 0.983 175.660 174.700 -0.038 0.000 1.091 64 T CA 0.462 62.535 62.100 -0.045 0.000 1.128 64 T CB 0.154 68.993 68.868 -0.047 0.000 0.891 64 T HN -0.157 8.083 8.240 0.000 0.000 0.492 65 N N 0.417 119.092 118.700 -0.042 0.000 2.716 65 N HA 0.280 5.003 4.740 -0.028 0.000 0.245 65 N C 0.379 175.871 175.510 -0.031 0.000 1.495 65 N CA -0.440 52.590 53.050 -0.032 0.000 0.759 65 N CB 0.770 39.239 38.487 -0.031 0.000 1.261 65 N HN 0.201 8.581 8.380 0.000 0.000 0.515 66 K N -0.543 119.840 120.400 -0.028 0.000 2.160 66 K HA -0.096 4.207 4.320 -0.028 0.000 0.206 66 K C 0.143 176.734 176.600 -0.015 0.000 1.047 66 K CA 1.255 57.528 56.287 -0.023 0.000 0.930 66 K CB 0.287 32.776 32.500 -0.018 0.000 0.720 66 K HN 0.337 8.587 8.250 0.000 0.000 0.450 67 D N 0.213 120.606 120.400 -0.012 0.000 2.347 67 D HA -0.039 4.584 4.640 -0.028 0.000 0.213 67 D C 0.441 176.740 176.300 -0.002 0.000 0.985 67 D CA 0.197 54.194 54.000 -0.006 0.000 0.879 67 D CB -0.368 40.429 40.800 -0.005 0.000 0.919 67 D HN 0.119 8.489 8.370 0.000 0.000 0.526 68 C N 2.174 121.471 119.300 -0.005 0.000 2.611 68 C HA -0.010 4.433 4.460 -0.028 0.000 0.416 68 C C 0.991 175.988 174.990 0.013 0.000 1.366 68 C CA -0.337 58.681 59.018 0.001 0.000 1.761 68 C CB -0.719 27.015 27.740 -0.009 0.000 2.619 68 C HN 0.222 8.452 8.230 0.000 0.000 0.606 69 E N 2.602 122.817 120.200 0.025 0.000 2.373 69 E HA 0.423 4.756 4.350 -0.028 0.000 0.267 69 E C -0.995 175.642 176.600 0.062 0.000 1.032 69 E CA -0.132 56.296 56.400 0.046 0.000 0.889 69 E CB 0.795 30.528 29.700 0.054 0.000 0.984 69 E HN 0.614 8.974 8.360 0.000 0.000 0.425 70 V N 5.110 125.081 119.914 0.095 0.000 2.482 70 V HA 0.126 4.229 4.120 -0.028 0.000 0.295 70 V C -0.553 175.669 176.094 0.213 0.000 1.026 70 V CA -0.894 61.484 62.300 0.129 0.000 0.856 70 V CB 1.582 33.482 31.823 0.129 0.000 1.001 70 V HN 0.787 8.977 8.190 0.000 0.000 0.424 71 D N 2.773 123.289 120.400 0.193 0.000 2.451 71 D HA 0.165 4.788 4.640 -0.028 0.000 0.259 71 D C 1.077 177.520 176.300 0.239 0.000 1.201 71 D CA -0.663 53.485 54.000 0.246 0.000 1.028 71 D CB 0.691 41.590 40.800 0.164 0.000 1.095 71 D HN 0.254 8.624 8.370 0.000 0.000 0.539 72 F N 0.287 120.210 119.950 -0.046 0.000 2.095 72 F HA -0.197 4.314 4.527 -0.026 0.000 0.298 72 F C 1.989 177.743 175.800 -0.077 0.000 1.104 72 F CA 1.438 59.223 58.000 -0.359 0.000 1.232 72 F CB -0.311 38.348 39.000 -0.568 0.000 0.987 72 F HN 0.149 8.449 8.300 0.000 0.000 0.475 73 V N 0.213 120.076 119.914 -0.084 0.000 2.392 73 V HA -0.289 3.814 4.120 -0.028 0.000 0.249 73 V C 2.340 178.341 176.094 -0.154 0.000 1.059 73 V CA 2.166 64.373 62.300 -0.154 0.000 1.051 73 V CB -0.739 31.069 31.823 -0.026 0.000 0.658 73 V HN 0.335 8.525 8.190 0.000 0.000 0.455 74 E N -0.195 119.979 120.200 -0.044 0.000 2.107 74 E HA -0.232 4.101 4.350 -0.028 0.000 0.191 74 E C 2.013 178.614 176.600 0.003 0.000 0.982 74 E CA 1.413 57.810 56.400 -0.004 0.000 0.809 74 E CB -0.519 29.213 29.700 0.053 0.000 0.756 74 E HN 0.709 9.069 8.360 0.000 0.000 0.459 75 Y N 0.137 120.366 120.300 -0.120 0.000 2.145 75 Y HA -0.168 4.374 4.550 -0.014 0.000 0.286 75 Y C 1.916 177.689 175.900 -0.211 0.000 1.145 75 Y CA 1.864 59.905 58.100 -0.098 0.000 1.148 75 Y CB -0.565 37.895 38.460 0.001 0.000 0.981 75 Y HN -0.044 8.236 8.280 0.000 0.000 0.507 76 V N 1.728 121.232 119.914 -0.683 0.000 2.427 76 V HA -0.264 3.839 4.120 -0.028 0.000 0.248 76 V C 2.614 178.446 176.094 -0.437 0.000 1.051 76 V CA 2.166 64.016 62.300 -0.749 0.000 1.048 76 V CB -0.871 30.540 31.823 -0.687 0.000 0.666 76 V HN 0.429 8.619 8.190 0.000 0.000 0.456 77 R N 0.350 120.677 120.500 -0.289 0.000 2.096 77 R HA -0.161 4.162 4.340 -0.028 0.000 0.235 77 R C 2.398 178.585 176.300 -0.188 0.000 1.127 77 R CA 1.911 57.894 56.100 -0.195 0.000 0.968 77 R CB -0.278 29.958 30.300 -0.107 0.000 0.861 77 R HN 0.517 8.787 8.270 0.000 0.000 0.440 78 S N 1.072 116.696 115.700 -0.126 0.000 2.382 78 S HA -0.097 4.356 4.470 -0.028 0.000 0.228 78 S C 1.881 176.350 174.600 -0.219 0.000 1.027 78 S CA 1.193 59.380 58.200 -0.022 0.000 0.991 78 S CB -0.173 63.128 63.200 0.168 0.000 0.823 78 S HN 0.298 8.608 8.310 0.000 0.000 0.469 79 L N 1.144 122.181 121.223 -0.309 0.000 2.046 79 L HA -0.142 4.181 4.340 -0.028 0.000 0.208 79 L C 2.860 179.568 176.870 -0.270 0.000 1.077 79 L CA 1.250 55.899 54.840 -0.318 0.000 0.747 79 L CB -0.836 40.969 42.059 -0.424 0.000 0.896 79 L HN 0.331 8.561 8.230 0.000 0.000 0.432 80 A N -0.583 122.062 122.820 -0.291 0.000 1.877 80 A HA -0.238 4.065 4.320 -0.028 0.000 0.216 80 A C 2.433 179.771 177.584 -0.411 0.000 1.186 80 A CA 1.941 53.803 52.037 -0.292 0.000 0.620 80 A CB -1.203 17.636 19.000 -0.268 0.000 0.822 80 A HN 0.541 8.691 8.150 0.000 0.000 0.443 81 C N -0.644 118.344 119.300 -0.519 0.000 2.413 81 C HA -0.085 4.358 4.460 -0.028 0.000 0.276 81 C C 2.525 176.880 174.990 -1.058 0.000 1.248 81 C CA 0.858 59.345 59.018 -0.886 0.000 1.742 81 C CB -1.280 25.829 27.740 -1.051 0.000 2.017 81 C HN 0.569 8.799 8.230 0.000 0.000 0.481 82 L N 0.133 120.996 121.223 -0.601 0.000 2.131 82 L HA -0.161 4.162 4.340 -0.028 0.000 0.210 82 L C 2.480 179.408 176.870 0.097 0.000 1.092 82 L CA 1.711 56.457 54.840 -0.156 0.000 0.759 82 L CB -1.417 40.667 42.059 0.042 0.000 0.903 82 L HN 0.504 8.734 8.230 0.000 0.000 0.435 83 C N -0.493 118.826 119.300 0.032 0.000 2.446 83 C HA -0.132 4.311 4.460 -0.028 0.000 0.277 83 C C 2.839 177.871 174.990 0.070 0.000 1.275 83 C CA 0.119 59.271 59.018 0.224 0.000 1.727 83 C CB -0.753 27.061 27.740 0.124 0.000 2.010 83 C HN 0.428 8.658 8.230 0.000 0.000 0.486 84 L N -0.706 120.321 121.223 -0.327 0.000 2.131 84 L HA -0.195 4.128 4.340 -0.028 0.000 0.210 84 L C 2.276 179.216 176.870 0.117 0.000 1.092 84 L CA 1.814 56.487 54.840 -0.278 0.000 0.759 84 L CB -0.627 41.167 42.059 -0.442 0.000 0.903 84 L HN 0.535 8.765 8.230 0.000 0.000 0.435 85 Y N -2.102 118.230 120.300 0.053 0.000 2.397 85 Y HA -0.105 4.428 4.550 -0.028 0.000 0.292 85 Y C 2.367 178.316 175.900 0.083 0.000 1.115 85 Y CA 0.164 58.320 58.100 0.093 0.000 1.208 85 Y CB 0.044 38.603 38.460 0.165 0.000 1.046 85 Y HN 0.222 8.502 8.280 0.000 0.000 0.552 86 C N -1.956 117.499 119.300 0.258 0.000 3.230 86 C HA 0.164 4.607 4.460 -0.028 0.000 0.300 86 C C 0.604 175.538 174.990 -0.092 0.000 1.292 86 C CA -0.235 58.823 59.018 0.066 0.000 1.707 86 C CB -0.826 26.982 27.740 0.113 0.000 2.181 86 C HN 0.325 8.555 8.230 0.000 0.000 0.655 87 H N 1.816 120.873 119.070 -0.022 0.000 2.562 87 H HA 0.190 4.729 4.556 -0.029 0.000 0.314 87 H C 0.893 176.246 175.328 0.041 0.000 1.079 87 H CA 0.436 56.445 56.048 -0.066 0.000 1.349 87 H CB 1.163 30.985 29.762 0.101 0.000 1.432 87 H HN 0.138 8.418 8.280 0.000 0.000 0.479 88 E N 3.815 123.977 120.200 -0.063 0.000 2.219 88 E HA -0.235 4.098 4.350 -0.028 0.000 0.198 88 E C 1.364 178.033 176.600 0.116 0.000 0.998 88 E CA 1.096 57.507 56.400 0.018 0.000 0.818 88 E CB -0.351 29.293 29.700 -0.094 0.000 0.741 88 E HN 0.679 9.039 8.360 0.000 0.000 0.477 89 Y N -0.687 119.702 120.300 0.149 0.000 2.256 89 Y HA -0.160 4.373 4.550 -0.028 0.000 0.288 89 Y C 0.961 176.595 175.900 -0.443 0.000 1.155 89 Y CA 1.461 59.399 58.100 -0.270 0.000 1.203 89 Y CB -0.129 37.938 38.460 -0.655 0.000 0.980 89 Y HN 0.058 8.338 8.280 0.000 0.000 0.530 90 F N -0.396 119.586 119.950 0.054 0.000 2.660 90 F HA 0.200 4.710 4.527 -0.029 0.000 0.302 90 F C 1.982 177.778 175.800 -0.008 0.000 1.103 90 F CA -0.262 57.719 58.000 -0.032 0.000 1.340 90 F CB -0.280 38.755 39.000 0.057 0.000 1.048 90 F HN -0.160 8.140 8.300 0.000 0.000 0.551 91 K N 0.932 121.390 120.400 0.097 0.000 2.113 91 K HA -0.196 4.107 4.320 -0.028 0.000 0.208 91 K C 0.620 177.246 176.600 0.043 0.000 1.047 91 K CA 1.790 58.127 56.287 0.083 0.000 0.928 91 K CB -0.214 32.300 32.500 0.023 0.000 0.716 91 K HN 0.240 8.490 8.250 0.000 0.000 0.446 92 D N -0.012 120.371 120.400 -0.029 0.000 2.340 92 D HA -0.017 4.606 4.640 -0.028 0.000 0.217 92 D C 0.203 176.489 176.300 -0.024 0.000 1.081 92 D CA -0.068 53.898 54.000 -0.056 0.000 0.842 92 D CB -0.252 40.489 40.800 -0.098 0.000 0.934 92 D HN 0.114 8.484 8.370 0.000 0.000 0.511 93 C N 2.541 121.868 119.300 0.044 0.000 2.653 93 C HA 0.215 4.658 4.460 -0.028 0.000 0.421 93 C C -1.296 173.743 174.990 0.083 0.000 1.334 93 C CA -1.197 57.872 59.018 0.085 0.000 1.885 93 C CB -0.157 27.715 27.740 0.220 0.000 2.645 93 C HN 0.133 8.363 8.230 0.000 0.000 0.601 94 P HA 0.000 4.420 4.420 0.000 0.000 0.216 94 P CA 0.000 63.134 63.100 0.057 0.000 0.800 94 P CB 0.000 31.723 31.700 0.038 0.000 0.726