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 2kpm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDQKSSSPQP AAQAPETKQA FPRKFVLAAL EQSSDDAGWA NLGNFGNYLN DATA SEQUENCE KLQPDFDSRL YGYKKLSDLV KARTDLFVTE ERQVPGSTQK ALYLRAKLEH DATA SEQUENCE HHHHH 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 4.432 4.480 -0.080 0.000 0.227 1 M C 0.000 176.263 176.300 -0.062 0.000 1.140 1 M CA 0.000 55.240 55.300 -0.100 0.000 0.988 1 M CB 0.000 32.525 32.600 -0.125 0.000 1.302 2 D N -1.128 119.249 120.400 -0.037 0.000 2.768 2 D HA 0.168 4.797 4.640 -0.019 0.000 0.327 2 D C -1.155 175.140 176.300 -0.008 0.000 1.302 2 D CA -0.555 53.434 54.000 -0.018 0.000 0.897 2 D CB 1.317 42.112 40.800 -0.008 0.000 1.420 2 D HN -0.332 8.018 8.370 -0.035 0.000 0.494 3 Q N -0.324 119.476 119.800 -0.000 0.000 2.377 3 Q HA 0.145 4.485 4.340 0.000 0.000 0.249 3 Q C 0.190 176.195 176.000 0.009 0.000 1.005 3 Q CA -1.128 54.678 55.803 0.003 0.000 0.912 3 Q CB -0.023 28.718 28.738 0.005 0.000 1.223 3 Q HN 0.334 8.606 8.270 0.002 0.000 0.459 4 K N 5.089 125.494 120.400 0.008 0.000 2.054 4 K HA -0.033 4.298 4.320 0.018 0.000 0.242 4 K C -0.154 176.454 176.600 0.014 0.000 1.157 4 K CA -0.240 56.055 56.287 0.013 0.000 1.079 4 K CB -2.026 30.480 32.500 0.011 0.000 1.331 4 K HN 0.401 8.654 8.250 0.004 0.000 0.317 5 S N 2.987 118.698 115.700 0.018 0.000 2.687 5 S HA 0.283 4.762 4.470 0.016 0.000 0.283 5 S C -0.312 174.303 174.600 0.024 0.000 1.170 5 S CA -0.306 57.905 58.200 0.019 0.000 1.008 5 S CB 1.546 64.759 63.200 0.021 0.000 1.026 5 S HN 0.029 8.322 8.310 0.021 0.030 0.541 6 S N 0.499 116.213 115.700 0.023 0.000 2.685 6 S HA 0.303 4.792 4.470 0.031 0.000 0.282 6 S C -1.766 172.849 174.600 0.026 0.000 1.159 6 S CA -0.360 57.856 58.200 0.026 0.000 0.833 6 S CB 0.684 63.897 63.200 0.022 0.000 1.151 6 S HN 0.153 8.475 8.310 0.020 0.000 0.485 7 S N 0.744 116.461 115.700 0.029 0.000 2.562 7 S HA 0.401 4.885 4.470 0.022 0.000 0.274 7 S C -2.207 172.409 174.600 0.027 0.000 1.160 7 S CA -1.173 57.043 58.200 0.027 0.000 0.933 7 S CB 1.073 64.292 63.200 0.031 0.000 1.100 7 S HN 0.097 8.426 8.310 0.031 0.000 0.468 8 P HA 0.026 4.459 4.420 0.021 0.000 0.216 8 P C -0.616 176.696 177.300 0.021 0.000 1.153 8 P CA 0.582 63.694 63.100 0.020 0.000 0.848 8 P CB 0.437 32.147 31.700 0.015 0.000 0.787 9 Q N -3.525 116.286 119.800 0.019 0.000 2.422 9 Q HA -0.181 4.167 4.340 0.013 0.000 0.313 9 Q C -2.295 173.711 176.000 0.011 0.000 1.308 9 Q CA -0.274 55.538 55.803 0.015 0.000 0.841 9 Q CB -1.812 26.939 28.738 0.020 0.000 0.948 9 Q HN 0.124 8.405 8.270 0.018 0.000 0.307 10 P HA 0.066 4.490 4.420 0.007 0.000 0.271 10 P C -0.214 177.087 177.300 0.001 0.000 1.233 10 P CA -0.260 62.843 63.100 0.005 0.000 0.764 10 P CB 0.489 32.191 31.700 0.003 0.000 0.825 11 A N 6.281 129.103 122.820 0.003 0.000 2.604 11 A HA 0.032 4.349 4.320 -0.004 0.000 0.248 11 A C -0.177 177.406 177.584 -0.002 0.000 1.466 11 A CA -0.338 51.700 52.037 0.000 0.000 1.222 11 A CB -1.615 17.388 19.000 0.006 0.000 0.945 11 A HN 0.374 8.528 8.150 0.006 0.000 0.600 12 A N -1.524 121.294 122.820 -0.004 0.000 2.167 12 A HA 0.012 4.330 4.320 -0.003 0.000 0.214 12 A C 0.856 178.435 177.584 -0.007 0.000 1.151 12 A CA 0.576 52.610 52.037 -0.004 0.000 0.735 12 A CB 0.179 19.177 19.000 -0.003 0.000 0.802 12 A HN -0.351 7.676 8.150 -0.004 0.122 0.467 13 Q N -0.561 119.232 119.800 -0.011 0.000 2.352 13 Q HA -0.056 4.276 4.340 -0.014 0.000 0.260 13 Q C -0.550 175.441 176.000 -0.015 0.000 0.976 13 Q CA -0.404 55.389 55.803 -0.016 0.000 0.881 13 Q CB 0.568 29.291 28.738 -0.025 0.000 1.235 13 Q HN -0.143 8.067 8.270 -0.012 0.054 0.419 14 A N 3.907 126.718 122.820 -0.015 0.000 2.492 14 A HA 0.143 4.456 4.320 -0.011 0.000 0.254 14 A C -1.594 175.980 177.584 -0.017 0.000 1.091 14 A CA -1.379 50.650 52.037 -0.014 0.000 0.768 14 A CB -0.526 18.466 19.000 -0.014 0.000 1.028 14 A HN -0.043 8.098 8.150 -0.015 0.000 0.498 15 P HA -0.052 4.359 4.420 -0.015 0.000 0.257 15 P C -0.901 176.386 177.300 -0.022 0.000 1.189 15 P CA 0.287 63.377 63.100 -0.015 0.000 0.780 15 P CB 0.242 31.936 31.700 -0.009 0.000 0.772 16 E N 3.643 123.826 120.200 -0.028 0.000 3.837 16 E HA 0.092 4.422 4.350 -0.034 0.000 0.280 16 E C -0.384 176.189 176.600 -0.045 0.000 1.282 16 E CA -1.217 55.161 56.400 -0.036 0.000 1.431 16 E CB 0.497 30.173 29.700 -0.040 0.000 1.509 16 E HN -0.039 8.303 8.360 -0.029 0.000 0.728 17 T N 2.078 116.594 114.554 -0.062 0.000 2.822 17 T HA -0.170 4.129 4.350 -0.085 0.000 0.288 17 T C -0.904 173.732 174.700 -0.106 0.000 0.991 17 T CA 1.349 63.393 62.100 -0.094 0.000 1.176 17 T CB 0.280 69.071 68.868 -0.127 0.000 0.951 17 T HN 0.088 8.292 8.240 -0.060 0.000 0.526 18 K N 6.275 126.615 120.400 -0.100 0.000 2.281 18 K HA 0.098 4.373 4.320 -0.076 0.000 0.272 18 K C -1.101 175.398 176.600 -0.169 0.000 1.048 18 K CA -0.223 56.007 56.287 -0.096 0.000 0.898 18 K CB 0.374 32.850 32.500 -0.040 0.000 1.128 18 K HN 0.152 8.350 8.250 -0.086 0.000 0.460 19 Q N 3.710 123.331 119.800 -0.299 0.000 2.348 19 Q HA 0.159 4.353 4.340 -0.245 0.000 0.271 19 Q C -1.067 174.795 176.000 -0.230 0.000 1.067 19 Q CA -1.188 54.384 55.803 -0.384 0.000 0.839 19 Q CB 3.110 31.353 28.738 -0.826 0.000 1.354 19 Q HN 0.108 8.190 8.270 -0.313 0.000 0.447 20 A N 0.916 123.683 122.820 -0.089 0.000 2.351 20 A HA 0.176 4.498 4.320 0.002 0.000 0.257 20 A C -0.716 176.954 177.584 0.143 0.000 1.087 20 A CA -0.206 51.846 52.037 0.026 0.000 0.798 20 A CB 0.893 19.940 19.000 0.079 0.000 1.033 20 A HN 0.162 8.258 8.150 -0.089 0.000 0.488 21 F N 0.984 121.137 119.950 0.339 0.000 2.375 21 F HA 0.244 5.050 4.527 0.466 0.000 0.362 21 F C -0.963 174.985 175.800 0.246 0.000 1.129 21 F CA -3.708 54.482 58.000 0.316 0.000 1.154 21 F CB 0.384 39.478 39.000 0.157 0.000 1.205 21 F HN 0.214 8.698 8.300 0.306 0.000 0.513 22 P HA 0.203 4.795 4.420 0.287 0.000 0.273 22 P C -0.530 176.939 177.300 0.282 0.000 1.428 22 P CA -0.461 62.833 63.100 0.323 0.000 0.995 22 P CB -0.016 31.862 31.700 0.296 0.000 1.286 23 R N 3.119 123.756 120.500 0.228 0.000 2.200 23 R HA -0.216 4.254 4.340 0.216 0.000 0.208 23 R C 1.180 177.565 176.300 0.140 0.000 1.033 23 R CA 2.476 58.679 56.100 0.171 0.000 1.000 23 R CB -0.451 29.893 30.300 0.074 0.000 0.906 23 R HN -0.011 8.385 8.270 0.211 0.000 0.462 24 K N 1.423 121.892 120.400 0.114 0.000 2.002 24 K HA -0.296 4.013 4.320 -0.019 0.000 0.209 24 K C 2.287 178.853 176.600 -0.056 0.000 1.048 24 K CA 3.201 59.478 56.287 -0.017 0.000 0.930 24 K CB -0.735 31.689 32.500 -0.127 0.000 0.714 24 K HN 0.241 8.584 8.250 0.154 0.000 0.438 25 F N -2.372 117.595 119.950 0.028 0.000 2.146 25 F HA -0.263 4.275 4.527 0.018 0.000 0.298 25 F C 2.014 177.812 175.800 -0.003 0.000 1.096 25 F CA 3.463 61.466 58.000 0.005 0.000 1.275 25 F CB -0.573 38.415 39.000 -0.021 0.000 1.008 25 F HN -0.335 8.181 8.300 0.359 0.000 0.480 26 V N -0.166 119.846 119.914 0.163 0.000 2.261 26 V HA -0.562 3.558 4.120 0.000 0.000 0.246 26 V C 1.689 177.909 176.094 0.211 0.000 1.047 26 V CA 5.102 67.459 62.300 0.096 0.000 1.015 26 V CB -0.409 31.451 31.823 0.061 0.000 0.642 26 V HN -0.720 7.586 8.190 0.193 0.000 0.446 27 L N -1.749 119.591 121.223 0.195 0.000 2.083 27 L HA -0.444 3.985 4.340 0.149 0.000 0.209 27 L C 1.919 178.847 176.870 0.097 0.000 1.083 27 L CA 3.100 58.026 54.840 0.142 0.000 0.752 27 L CB -1.142 40.977 42.059 0.099 0.000 0.899 27 L HN 0.267 8.503 8.230 0.191 0.109 0.433 28 A N -0.610 122.260 122.820 0.084 0.000 1.883 28 A HA -0.286 4.249 4.320 0.044 -0.189 0.217 28 A C 2.029 179.712 177.584 0.164 0.000 1.186 28 A CA 2.784 54.867 52.037 0.077 0.000 0.624 28 A CB -0.879 18.136 19.000 0.026 0.000 0.822 28 A HN -0.113 8.074 8.150 0.075 0.008 0.444 29 A N -1.624 121.338 122.820 0.236 0.000 1.898 29 A HA -0.306 4.380 4.320 0.610 0.000 0.216 29 A C 1.692 179.472 177.584 0.327 0.000 1.181 29 A CA 2.711 54.983 52.037 0.391 0.000 0.620 29 A CB -0.418 18.754 19.000 0.287 0.000 0.819 29 A HN -0.147 8.123 8.150 0.199 0.000 0.442 30 L N -1.048 120.359 121.223 0.308 0.000 1.970 30 L HA -0.411 4.095 4.340 0.276 0.000 0.212 30 L C 1.904 178.783 176.870 0.015 0.000 1.071 30 L CA 3.177 58.102 54.840 0.141 0.000 0.751 30 L CB -0.348 41.657 42.059 -0.091 0.000 0.889 30 L HN 0.151 8.499 8.230 0.307 0.066 0.432 31 E N -2.172 118.028 120.200 -0.000 0.000 2.077 31 E HA -0.346 3.965 4.350 -0.065 0.000 0.193 31 E C 3.006 179.573 176.600 -0.055 0.000 0.989 31 E CA 2.528 58.905 56.400 -0.039 0.000 0.800 31 E CB -0.775 28.906 29.700 -0.031 0.000 0.746 31 E HN 0.156 8.534 8.360 0.030 0.000 0.452 32 Q N -1.648 118.111 119.800 -0.068 0.000 2.224 32 Q HA -0.159 4.093 4.340 -0.147 0.000 0.203 32 Q C 1.394 177.202 176.000 -0.320 0.000 0.970 32 Q CA 1.961 57.643 55.803 -0.202 0.000 0.865 32 Q CB 0.065 28.647 28.738 -0.260 0.000 0.922 32 Q HN -0.582 7.684 8.270 -0.006 0.000 0.445 33 S N -2.333 113.238 115.700 -0.215 0.000 2.605 33 S HA 0.071 4.397 4.470 -0.240 0.000 0.217 33 S C -0.825 173.750 174.600 -0.042 0.000 0.958 33 S CA -0.210 57.905 58.200 -0.141 0.000 0.919 33 S CB 0.398 63.614 63.200 0.027 0.000 0.780 33 S HN -0.316 7.801 8.310 -0.099 0.134 0.507 34 S N 2.016 117.694 115.700 -0.037 0.000 2.586 34 S HA 0.016 4.666 4.470 0.069 -0.138 0.274 34 S C 0.008 174.634 174.600 0.043 0.000 1.281 34 S CA 0.638 58.852 58.200 0.022 0.000 1.035 34 S CB 1.262 64.457 63.200 -0.009 0.000 0.962 34 S HN -0.643 7.427 8.310 -0.069 0.199 0.512 35 D N 2.921 123.393 120.400 0.120 0.000 2.414 35 D HA 0.043 4.726 4.640 0.070 0.000 0.251 35 D C 1.122 177.470 176.300 0.080 0.000 1.252 35 D CA 0.618 54.684 54.000 0.109 0.000 0.999 35 D CB 0.740 41.642 40.800 0.171 0.000 1.093 35 D HN 0.390 8.777 8.370 0.198 0.102 0.515 36 D N -0.075 120.363 120.400 0.063 0.000 2.158 36 D HA -0.302 4.353 4.640 0.025 0.000 0.197 36 D C 0.550 176.880 176.300 0.050 0.000 0.995 36 D CA 2.797 56.822 54.000 0.041 0.000 0.846 36 D CB -0.015 40.804 40.800 0.033 0.000 0.941 36 D HN 0.456 8.864 8.370 0.063 0.000 0.456 37 A N -2.083 120.793 122.820 0.093 0.000 2.238 37 A HA 0.035 4.401 4.320 0.076 0.000 0.208 37 A C 0.300 177.942 177.584 0.097 0.000 1.177 37 A CA 0.072 52.182 52.037 0.121 0.000 0.804 37 A CB -0.071 19.040 19.000 0.185 0.000 0.823 37 A HN -0.053 8.142 8.150 0.112 0.023 0.482 38 G N -2.321 106.506 108.800 0.045 0.000 2.255 38 G HA2 -0.261 3.646 3.960 -0.088 0.000 0.239 38 G HA3 -0.261 3.581 3.960 -0.196 0.000 0.239 38 G C -1.825 172.902 174.900 -0.287 0.000 1.083 38 G CA -0.303 44.724 45.100 -0.120 0.000 0.826 38 G HN -0.260 7.894 8.290 0.078 0.182 0.493 39 W N -1.409 119.917 121.300 0.044 0.000 2.781 39 W HA 0.366 5.183 4.660 0.060 -0.122 0.333 39 W C -2.362 174.253 176.519 0.160 0.000 1.047 39 W CA -1.775 55.639 57.345 0.115 0.000 1.236 39 W CB 2.732 32.288 29.460 0.160 0.000 1.394 39 W HN -0.855 7.481 8.180 0.259 0.000 0.466 40 A N 4.005 126.982 122.820 0.262 0.000 2.288 40 A HA 0.556 5.057 4.320 0.089 -0.128 0.320 40 A C -1.565 175.974 177.584 -0.074 0.000 1.217 40 A CA -2.051 50.029 52.037 0.071 0.000 0.840 40 A CB 2.532 21.513 19.000 -0.032 0.000 1.179 40 A HN 1.122 9.287 8.150 0.206 0.109 0.504 41 N N 4.947 123.489 118.700 -0.263 0.000 2.483 41 N HA -0.150 4.189 4.740 -0.884 -0.129 0.264 41 N C 1.436 176.850 175.510 -0.160 0.000 1.197 41 N CA -0.094 52.655 53.050 -0.501 0.000 0.927 41 N CB 1.322 39.514 38.487 -0.492 0.000 1.065 41 N HN 0.523 8.808 8.380 -0.158 0.000 0.461 42 L N 7.982 129.128 121.223 -0.128 0.000 2.034 42 L HA -0.338 4.080 4.340 0.131 0.000 0.217 42 L C 0.892 177.807 176.870 0.075 0.000 1.077 42 L CA 3.435 58.298 54.840 0.038 0.000 0.769 42 L CB -0.089 41.979 42.059 0.015 0.000 0.890 42 L HN 0.714 8.808 8.230 -0.227 0.000 0.435 43 G N -2.818 105.983 108.800 0.002 0.000 2.459 43 G HA2 -0.467 3.503 3.960 0.016 0.000 0.217 43 G HA3 -0.467 3.488 3.960 -0.009 0.000 0.217 43 G C 1.013 175.929 174.900 0.026 0.000 1.183 43 G CA 2.621 47.726 45.100 0.009 0.000 0.776 43 G HN -0.136 8.355 8.290 -0.048 -0.230 0.552 44 N N 2.237 120.953 118.700 0.026 0.000 2.244 44 N HA -0.209 4.560 4.740 0.048 0.000 0.183 44 N C 1.938 177.519 175.510 0.118 0.000 1.016 44 N CA 2.097 55.179 53.050 0.053 0.000 0.866 44 N CB -0.558 37.944 38.487 0.023 0.000 0.980 44 N HN -0.832 7.542 8.380 -0.009 0.000 0.430 45 F N 2.795 122.729 119.950 -0.028 0.000 2.075 45 F HA -0.234 4.298 4.527 0.008 0.000 0.297 45 F C 1.325 177.128 175.800 0.006 0.000 1.113 45 F CA 2.823 60.811 58.000 -0.020 0.000 1.218 45 F CB -0.220 38.733 39.000 -0.079 0.000 0.984 45 F HN 0.497 8.906 8.300 0.204 0.013 0.472 46 G N -3.317 105.364 108.800 -0.199 0.000 2.462 46 G HA2 -0.497 3.171 3.960 -0.486 0.000 0.220 46 G HA3 -0.497 3.390 3.960 -0.121 0.000 0.220 46 G C 1.336 176.141 174.900 -0.159 0.000 1.121 46 G CA 2.058 46.999 45.100 -0.265 0.000 0.758 46 G HN 0.431 8.749 8.290 0.047 0.000 0.559 47 N N 2.365 121.027 118.700 -0.063 0.000 2.124 47 N HA -0.209 4.513 4.740 -0.029 0.000 0.188 47 N C 1.427 176.934 175.510 -0.005 0.000 1.045 47 N CA 2.396 55.438 53.050 -0.013 0.000 0.846 47 N CB 0.006 38.515 38.487 0.037 0.000 1.020 47 N HN -0.624 7.608 8.380 -0.027 0.132 0.432 48 Y N 1.194 121.446 120.300 -0.081 0.000 2.293 48 Y HA -0.308 4.221 4.550 -0.035 0.000 0.291 48 Y C 2.159 177.999 175.900 -0.099 0.000 1.137 48 Y CA 3.427 61.493 58.100 -0.056 0.000 1.202 48 Y CB 0.342 38.797 38.460 -0.007 0.000 0.990 48 Y HN -0.003 8.375 8.280 0.164 0.000 0.537 49 L N 0.104 121.245 121.223 -0.136 0.000 2.012 49 L HA -0.422 3.817 4.340 -0.169 0.000 0.210 49 L C 1.293 178.041 176.870 -0.203 0.000 1.073 49 L CA 3.426 58.103 54.840 -0.271 0.000 0.748 49 L CB -0.441 41.222 42.059 -0.661 0.000 0.891 49 L HN 0.412 8.526 8.230 -0.166 0.015 0.431 50 N N -3.586 115.016 118.700 -0.163 0.000 2.309 50 N HA -0.338 4.569 4.740 -0.055 -0.200 0.182 50 N C 1.198 176.637 175.510 -0.118 0.000 1.018 50 N CA 2.589 55.581 53.050 -0.096 0.000 0.876 50 N CB -0.177 38.271 38.487 -0.064 0.000 0.972 50 N HN -0.368 7.907 8.380 -0.175 0.000 0.434 51 K N -2.170 118.118 120.400 -0.186 0.000 2.097 51 K HA -0.216 4.011 4.320 -0.155 0.000 0.206 51 K C 1.324 177.801 176.600 -0.205 0.000 1.049 51 K CA 2.257 58.409 56.287 -0.226 0.000 0.933 51 K CB -0.070 32.196 32.500 -0.390 0.000 0.717 51 K HN -0.662 7.333 8.250 -0.209 0.129 0.442 52 L N -3.639 117.458 121.223 -0.210 0.000 2.127 52 L HA -0.062 4.234 4.340 -0.073 0.000 0.203 52 L C 0.824 177.640 176.870 -0.090 0.000 1.080 52 L CA 1.497 56.282 54.840 -0.093 0.000 0.768 52 L CB 0.995 43.055 42.059 0.001 0.000 0.924 52 L HN -0.813 7.174 8.230 -0.255 0.090 0.444 53 Q N -3.123 116.614 119.800 -0.105 0.000 2.674 53 Q HA 0.496 4.744 4.340 -0.154 0.000 0.249 53 Q C -1.297 174.693 176.000 -0.017 0.000 1.011 53 Q CA -2.973 52.770 55.803 -0.099 0.000 0.734 53 Q CB 0.707 29.384 28.738 -0.103 0.000 1.201 53 Q HN -0.026 8.178 8.270 -0.110 0.000 0.498 54 P HA 0.027 4.444 4.420 -0.005 0.000 0.225 54 P C -0.302 177.009 177.300 0.018 0.000 1.156 54 P CA 1.852 64.946 63.100 -0.010 0.000 0.787 54 P CB 0.103 31.784 31.700 -0.032 0.000 0.802 55 D N -2.885 117.527 120.400 0.020 0.000 2.347 55 D HA -0.134 4.507 4.640 0.002 0.000 0.215 55 D C -1.230 175.126 176.300 0.094 0.000 0.976 55 D CA 0.012 54.028 54.000 0.026 0.000 0.884 55 D CB 0.059 40.854 40.800 -0.007 0.000 0.915 55 D HN 0.008 8.331 8.370 -0.007 0.043 0.526 56 F N 1.448 121.397 119.950 -0.002 0.000 2.494 56 F HA -0.078 4.534 4.527 0.141 0.000 0.351 56 F C -1.115 174.746 175.800 0.101 0.000 1.205 56 F CA 0.770 58.820 58.000 0.082 0.000 1.125 56 F CB 0.003 39.041 39.000 0.063 0.000 1.268 56 F HN -0.931 7.335 8.300 0.232 0.173 0.593 57 D N 6.424 126.709 120.400 -0.191 0.000 2.362 57 D HA 0.172 4.757 4.640 -0.091 0.000 0.247 57 D C 0.256 176.487 176.300 -0.114 0.000 1.050 57 D CA -1.459 52.459 54.000 -0.137 0.000 0.839 57 D CB 2.986 43.741 40.800 -0.076 0.000 1.283 57 D HN -0.493 7.774 8.370 -0.172 0.000 0.477 58 S N 5.256 120.932 115.700 -0.041 0.000 2.402 58 S HA -0.271 4.282 4.470 0.138 0.000 0.229 58 S C 1.194 175.913 174.600 0.197 0.000 1.021 58 S CA 2.761 61.025 58.200 0.107 0.000 0.974 58 S CB -0.103 63.157 63.200 0.099 0.000 0.800 58 S HN 0.535 8.822 8.310 -0.038 0.000 0.484 59 R N 0.591 121.138 120.500 0.077 0.000 2.189 59 R HA -0.162 4.227 4.340 0.081 0.000 0.218 59 R C 2.058 178.346 176.300 -0.021 0.000 1.074 59 R CA 1.296 57.423 56.100 0.044 0.000 0.991 59 R CB -0.871 29.434 30.300 0.007 0.000 0.883 59 R HN -0.707 7.692 8.270 0.034 -0.109 0.457 60 L N -2.275 118.882 121.223 -0.109 0.000 2.275 60 L HA -0.291 3.910 4.340 -0.232 0.000 0.215 60 L C 0.606 177.220 176.870 -0.428 0.000 1.119 60 L CA 2.334 56.986 54.840 -0.313 0.000 0.790 60 L CB -0.301 41.462 42.059 -0.492 0.000 0.919 60 L HN -0.681 7.527 8.230 -0.086 -0.030 0.443 61 Y N -7.122 113.162 120.300 -0.026 0.000 2.458 61 Y HA 0.068 4.604 4.550 -0.024 0.000 0.254 61 Y C 0.653 176.635 175.900 0.136 0.000 1.120 61 Y CA -0.355 57.789 58.100 0.075 0.000 1.282 61 Y CB 1.698 40.270 38.460 0.187 0.000 1.109 61 Y HN -0.742 7.463 8.280 0.147 0.163 0.526 62 G N -2.888 106.026 108.800 0.190 0.000 2.138 62 G HA2 -0.358 3.775 3.960 -0.005 0.000 0.193 62 G HA3 -0.358 3.556 3.960 -0.076 0.000 0.193 62 G C -0.654 174.191 174.900 -0.092 0.000 0.998 62 G CA -0.183 44.918 45.100 0.001 0.000 0.668 62 G HN -0.499 7.773 8.290 0.184 0.129 0.516 63 Y N -1.313 119.047 120.300 0.100 0.000 2.387 63 Y HA 0.040 4.638 4.550 0.081 0.000 0.330 63 Y C 0.520 176.456 175.900 0.059 0.000 1.133 63 Y CA -0.968 57.185 58.100 0.088 0.000 1.152 63 Y CB 1.307 39.835 38.460 0.113 0.000 1.215 63 Y HN -0.345 8.203 8.280 0.446 0.000 0.466 64 K N 1.036 121.545 120.400 0.183 0.000 2.097 64 K HA -0.301 4.068 4.320 0.081 0.000 0.206 64 K C -0.049 176.620 176.600 0.115 0.000 1.049 64 K CA 1.647 58.002 56.287 0.113 0.000 0.933 64 K CB 0.049 32.601 32.500 0.087 0.000 0.717 64 K HN 0.667 9.025 8.250 0.180 0.000 0.442 65 K N -5.494 114.994 120.400 0.146 0.000 2.575 65 K HA 0.201 4.573 4.320 0.086 0.000 0.279 65 K C 0.276 176.938 176.600 0.103 0.000 0.969 65 K CA -1.207 55.143 56.287 0.104 0.000 0.868 65 K CB 1.910 34.457 32.500 0.078 0.000 1.457 65 K HN -0.809 7.546 8.250 0.200 0.015 0.426 66 L N 2.781 124.048 121.223 0.073 0.000 2.051 66 L HA -0.348 4.024 4.340 0.053 0.000 0.214 66 L C 2.118 179.031 176.870 0.072 0.000 1.076 66 L CA 2.995 57.877 54.840 0.070 0.000 0.758 66 L CB -0.272 41.832 42.059 0.075 0.000 0.890 66 L HN 0.470 8.738 8.230 0.063 0.000 0.433 67 S N -2.579 113.167 115.700 0.078 0.000 2.359 67 S HA -0.437 4.082 4.470 0.081 0.000 0.223 67 S C 2.012 176.654 174.600 0.070 0.000 1.039 67 S CA 4.005 62.251 58.200 0.075 0.000 1.042 67 S CB -0.807 62.434 63.200 0.068 0.000 0.915 67 S HN -0.016 8.329 8.310 0.074 0.009 0.439 68 D N 1.087 121.544 120.400 0.095 0.000 2.144 68 D HA -0.201 4.514 4.640 0.125 0.000 0.200 68 D C 2.043 178.390 176.300 0.079 0.000 0.978 68 D CA 2.760 56.846 54.000 0.143 0.000 0.833 68 D CB 0.030 40.969 40.800 0.231 0.000 0.961 68 D HN -0.667 7.766 8.370 0.105 0.000 0.470 69 L N 0.324 121.473 121.223 -0.122 0.000 2.012 69 L HA -0.347 3.096 4.340 -1.493 0.000 0.210 69 L C 1.247 177.983 176.870 -0.225 0.000 1.073 69 L CA 3.324 57.808 54.840 -0.594 0.000 0.748 69 L CB -0.269 41.511 42.059 -0.467 0.000 0.891 69 L HN -0.587 7.556 8.230 -0.022 0.075 0.431 70 V N -1.687 118.209 119.914 -0.030 0.000 2.307 70 V HA -0.568 3.703 4.120 0.252 0.000 0.245 70 V C 1.434 177.583 176.094 0.091 0.000 1.045 70 V CA 4.875 67.224 62.300 0.081 0.000 1.024 70 V CB -0.264 31.549 31.823 -0.017 0.000 0.651 70 V HN -0.262 7.919 8.190 -0.015 0.000 0.449 71 K N -3.155 117.283 120.400 0.063 0.000 2.283 71 K HA -0.273 4.093 4.320 0.076 0.000 0.202 71 K C 2.088 178.735 176.600 0.077 0.000 1.048 71 K CA 2.573 58.904 56.287 0.073 0.000 0.948 71 K CB -0.539 32.005 32.500 0.073 0.000 0.742 71 K HN -0.650 7.632 8.250 0.053 0.000 0.458 72 A N 0.256 123.126 122.820 0.083 0.000 1.861 72 A HA -0.080 4.314 4.320 0.123 0.000 0.212 72 A C 1.730 179.347 177.584 0.055 0.000 1.199 72 A CA 1.777 53.886 52.037 0.120 0.000 0.613 72 A CB 0.372 19.547 19.000 0.291 0.000 0.846 72 A HN -0.312 7.750 8.150 0.059 0.123 0.446 73 R N -1.483 119.004 120.500 -0.023 0.000 4.263 73 R HA 0.145 4.422 4.340 -0.106 0.000 0.248 73 R C 0.340 176.565 176.300 -0.125 0.000 1.796 73 R CA -2.214 53.806 56.100 -0.134 0.000 1.518 73 R CB -2.643 27.438 30.300 -0.365 0.000 1.342 73 R HN -0.003 8.240 8.270 -0.045 0.000 0.706 74 T N -2.775 111.756 114.554 -0.039 0.000 2.946 74 T HA -0.241 4.333 4.350 0.025 -0.209 0.271 74 T C 1.164 175.809 174.700 -0.092 0.000 1.104 74 T CA 3.644 65.731 62.100 -0.022 0.000 1.114 74 T CB -0.301 68.575 68.868 0.013 0.000 0.867 74 T HN -0.404 7.733 8.240 -0.007 0.098 0.513 75 D N 2.299 122.617 120.400 -0.136 0.000 2.117 75 D HA -0.210 4.366 4.640 -0.106 0.000 0.197 75 D C 2.352 178.500 176.300 -0.254 0.000 0.987 75 D CA 3.079 56.985 54.000 -0.156 0.000 0.829 75 D CB -0.117 40.601 40.800 -0.136 0.000 0.961 75 D HN 0.180 8.424 8.370 -0.123 0.051 0.460 76 L N -3.178 117.767 121.223 -0.462 0.000 2.202 76 L HA -0.090 3.947 4.340 -0.505 0.000 0.205 76 L C -0.671 175.735 176.870 -0.775 0.000 1.083 76 L CA 1.682 56.065 54.840 -0.763 0.000 0.790 76 L CB 1.004 42.286 42.059 -1.296 0.000 0.942 76 L HN -0.568 7.376 8.230 -0.477 0.000 0.452 77 F N -4.375 115.491 119.950 -0.140 0.000 2.520 77 F HA 0.457 4.985 4.527 -0.162 -0.098 0.322 77 F C -0.922 174.814 175.800 -0.106 0.000 1.103 77 F CA -2.070 55.842 58.000 -0.146 0.000 0.926 77 F CB 2.462 41.359 39.000 -0.171 0.000 1.154 77 F HN -0.624 7.436 8.300 -0.400 0.000 0.453 78 V N 3.437 123.390 119.914 0.065 0.000 2.432 78 V HA 0.081 4.236 4.120 0.058 0.000 0.271 78 V C -0.649 175.536 176.094 0.151 0.000 1.046 78 V CA 0.257 62.587 62.300 0.051 0.000 0.945 78 V CB 0.414 32.207 31.823 -0.051 0.000 0.992 78 V HN 0.863 9.073 8.190 0.033 0.000 0.471 79 T N 4.429 119.092 114.554 0.182 0.000 2.792 79 T HA 0.395 4.886 4.350 0.235 0.000 0.280 79 T C -0.647 174.177 174.700 0.208 0.000 0.990 79 T CA -2.086 60.134 62.100 0.200 0.000 0.960 79 T CB 1.852 70.791 68.868 0.118 0.000 0.939 79 T HN 0.236 8.561 8.240 0.142 0.000 0.439 80 E N 5.317 125.638 120.200 0.202 0.000 2.356 80 E HA 0.367 4.847 4.350 0.036 -0.109 0.275 80 E C -2.106 174.496 176.600 0.004 0.000 0.904 80 E CA -1.160 55.257 56.400 0.030 0.000 0.757 80 E CB 5.478 35.076 29.700 -0.171 0.000 1.232 80 E HN 0.454 8.986 8.360 0.286 0.000 0.442 81 E N 2.947 123.138 120.200 -0.015 0.000 2.194 81 E HA 0.085 4.590 4.350 0.058 -0.121 0.284 81 E C -0.478 176.080 176.600 -0.070 0.000 1.035 81 E CA 0.124 56.525 56.400 0.001 0.000 0.836 81 E CB 0.870 30.573 29.700 0.006 0.000 1.070 81 E HN 0.156 8.820 8.360 -0.017 -0.314 0.401 82 R N 3.666 124.139 120.500 -0.045 0.000 2.637 82 R HA 0.426 4.627 4.340 -0.231 0.000 0.291 82 R C -1.148 175.102 176.300 -0.083 0.000 0.963 82 R CA -2.821 53.156 56.100 -0.204 0.000 0.901 82 R CB 2.761 32.702 30.300 -0.599 0.000 1.160 82 R HN 0.734 9.077 8.270 0.123 0.000 0.457 83 Q N 3.890 123.624 119.800 -0.111 0.000 2.304 83 Q HA -0.061 4.270 4.340 -0.015 0.000 0.260 83 Q C -1.034 174.938 176.000 -0.046 0.000 0.965 83 Q CA -0.085 55.686 55.803 -0.053 0.000 0.898 83 Q CB 0.697 29.400 28.738 -0.058 0.000 1.196 83 Q HN 0.305 8.482 8.270 -0.155 0.000 0.402 84 V N 8.015 127.935 119.914 0.010 0.000 2.432 84 V HA 0.377 4.509 4.120 0.021 0.000 0.271 84 V C -1.423 174.673 176.094 0.003 0.000 1.046 84 V CA -2.974 59.342 62.300 0.027 0.000 0.945 84 V CB 0.331 32.195 31.823 0.069 0.000 0.992 84 V HN 0.199 8.403 8.190 0.023 0.000 0.471 85 P HA -0.068 4.340 4.420 -0.020 0.000 0.257 85 P C 0.494 177.793 177.300 -0.002 0.000 1.189 85 P CA 1.068 64.161 63.100 -0.012 0.000 0.780 85 P CB -0.341 31.349 31.700 -0.016 0.000 0.772 86 G N 4.293 113.091 108.800 -0.004 0.000 2.175 86 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.244 86 G HA3 -0.277 3.684 3.960 0.002 0.000 0.244 86 G C -0.439 174.463 174.900 0.003 0.000 0.982 86 G CA -0.104 44.996 45.100 -0.000 0.000 0.641 86 G HN 0.385 8.670 8.290 -0.008 0.000 0.527 87 S N -0.199 115.505 115.700 0.006 0.000 2.608 87 S HA 0.355 4.830 4.470 0.008 0.000 0.291 87 S C -0.171 174.432 174.600 0.006 0.000 1.146 87 S CA -0.469 57.736 58.200 0.009 0.000 1.043 87 S CB 1.563 64.773 63.200 0.017 0.000 1.037 87 S HN -0.193 8.051 8.310 0.005 0.068 0.520 88 T N 1.968 116.526 114.554 0.006 0.000 2.942 88 T HA -0.040 4.310 4.350 0.001 0.000 0.265 88 T C 0.174 174.878 174.700 0.005 0.000 1.062 88 T CA 0.975 63.077 62.100 0.004 0.000 1.139 88 T CB 0.110 68.981 68.868 0.004 0.000 0.883 88 T HN 0.104 8.348 8.240 0.007 0.000 0.468 89 Q N 0.890 120.696 119.800 0.010 0.000 2.205 89 Q HA 0.150 4.495 4.340 0.009 0.000 0.249 89 Q C -1.284 174.727 176.000 0.018 0.000 0.948 89 Q CA -1.079 54.731 55.803 0.012 0.000 0.895 89 Q CB 1.028 29.774 28.738 0.014 0.000 1.249 89 Q HN -0.374 7.902 8.270 0.011 0.000 0.458 90 K N -1.094 119.318 120.400 0.020 0.000 2.110 90 K HA 0.238 4.580 4.320 0.036 0.000 0.263 90 K C -1.200 175.432 176.600 0.054 0.000 0.975 90 K CA -0.928 55.378 56.287 0.032 0.000 0.895 90 K CB 1.208 33.717 32.500 0.015 0.000 1.060 90 K HN 0.060 8.319 8.250 0.016 0.000 0.448 91 A N 2.219 125.104 122.820 0.108 0.000 2.324 91 A HA 0.352 4.692 4.320 0.033 0.000 0.330 91 A C -2.148 175.516 177.584 0.134 0.000 1.165 91 A CA -1.402 50.689 52.037 0.090 0.000 0.813 91 A CB 2.530 21.566 19.000 0.061 0.000 1.197 91 A HN 0.699 8.938 8.150 0.148 0.000 0.484 92 L N 4.835 126.076 121.223 0.030 0.000 2.385 92 L HA 0.187 4.724 4.340 0.110 -0.131 0.281 92 L C -1.571 175.306 176.870 0.011 0.000 1.106 92 L CA -0.149 54.725 54.840 0.058 0.000 0.856 92 L CB 0.247 42.325 42.059 0.033 0.000 1.186 92 L HN 0.399 8.623 8.230 -0.009 0.000 0.453 93 Y N 6.089 126.395 120.300 0.011 0.000 2.361 93 Y HA 0.397 5.197 4.550 0.110 -0.183 0.332 93 Y C -0.793 175.286 175.900 0.299 0.000 1.101 93 Y CA -1.178 56.997 58.100 0.125 0.000 1.137 93 Y CB 1.953 40.447 38.460 0.055 0.000 1.207 93 Y HN 0.742 9.222 8.280 0.333 0.000 0.463 94 L N -0.249 121.175 121.223 0.335 0.000 2.370 94 L HA 1.022 5.683 4.340 0.210 -0.195 0.266 94 L C -1.127 175.690 176.870 -0.089 0.000 1.002 94 L CA -1.664 53.223 54.840 0.078 0.000 0.818 94 L CB 3.795 45.658 42.059 -0.327 0.000 1.325 94 L HN 0.861 9.115 8.230 0.236 0.118 0.418 95 R N -0.593 119.756 120.500 -0.251 0.000 2.781 95 R HA 0.495 4.644 4.340 -0.318 0.000 0.269 95 R C -2.395 173.775 176.300 -0.216 0.000 1.025 95 R CA -1.946 53.924 56.100 -0.383 0.000 0.914 95 R CB 3.541 33.361 30.300 -0.800 0.000 1.236 95 R HN 0.562 8.741 8.270 -0.151 0.000 0.465 96 A N 0.081 122.797 122.820 -0.173 0.000 2.401 96 A HA 0.067 4.414 4.320 0.044 0.000 0.259 96 A C -0.721 176.806 177.584 -0.095 0.000 1.103 96 A CA -0.281 51.717 52.037 -0.064 0.000 0.789 96 A CB 0.679 19.648 19.000 -0.052 0.000 1.035 96 A HN 0.365 8.384 8.150 -0.219 0.000 0.491 97 K N 4.581 124.934 120.400 -0.078 0.000 2.262 97 K HA 0.102 4.370 4.320 -0.087 0.000 0.282 97 K C -1.048 175.509 176.600 -0.072 0.000 1.066 97 K CA -0.306 55.927 56.287 -0.090 0.000 0.901 97 K CB 0.263 32.694 32.500 -0.114 0.000 1.089 97 K HN -0.210 7.999 8.250 -0.068 0.000 0.476 98 L N 5.441 126.635 121.223 -0.050 0.000 2.333 98 L HA 0.344 4.670 4.340 -0.023 0.000 0.269 98 L C 0.314 177.194 176.870 0.017 0.000 1.010 98 L CA -0.946 53.882 54.840 -0.020 0.000 0.818 98 L CB 1.998 44.047 42.059 -0.017 0.000 1.306 98 L HN 0.320 8.517 8.230 -0.055 0.000 0.430 99 E N 0.527 120.755 120.200 0.047 0.000 2.585 99 E HA -0.066 4.367 4.350 0.138 0.000 0.256 99 E C -1.308 175.388 176.600 0.159 0.000 1.383 99 E CA 0.212 56.680 56.400 0.113 0.000 1.029 99 E CB 0.685 30.452 29.700 0.111 0.000 1.044 99 E HN 0.232 8.611 8.360 0.032 0.000 0.595 100 H N -3.049 116.030 119.070 0.015 0.000 2.771 100 H HA 0.269 4.781 4.556 -0.072 0.000 0.361 100 H C -0.965 174.319 175.328 -0.074 0.000 1.108 100 H CA -1.433 54.561 56.048 -0.089 0.000 1.201 100 H CB 1.493 31.143 29.762 -0.185 0.000 1.681 100 H HN 0.061 8.447 8.280 0.176 0.000 0.534 101 H N 2.746 121.801 119.070 -0.026 0.000 3.257 101 H HA -0.313 4.105 4.556 -0.230 0.000 0.256 101 H C -1.448 173.804 175.328 -0.126 0.000 0.885 101 H CA 0.309 56.281 56.048 -0.126 0.000 1.406 101 H CB -0.312 29.416 29.762 -0.057 0.000 1.506 101 H HN 0.325 8.546 8.280 -0.098 0.000 0.527 102 H N 2.003 120.999 119.070 -0.122 0.000 2.621 102 H HA 0.390 4.884 4.556 -0.102 0.000 0.360 102 H C -1.176 174.131 175.328 -0.034 0.000 1.163 102 H CA -1.224 54.729 56.048 -0.159 0.000 1.194 102 H CB 1.261 30.813 29.762 -0.349 0.000 1.649 102 H HN 0.212 8.070 8.280 -0.703 0.000 0.532 103 H N -0.872 118.130 119.070 -0.113 0.000 2.960 103 H HA 0.171 4.614 4.556 -0.187 0.000 0.323 103 H C -1.044 174.122 175.328 -0.269 0.000 1.326 103 H CA -1.089 54.860 56.048 -0.164 0.000 1.124 103 H CB 1.873 31.605 29.762 -0.050 0.000 1.853 103 H HN 0.264 8.363 8.280 -0.303 0.000 0.536 104 H N 1.136 120.276 119.070 0.117 0.000 2.623 104 H HA 0.197 4.751 4.556 -0.003 0.000 0.299 104 H C -0.182 175.270 175.328 0.206 0.000 1.052 104 H CA 0.002 56.098 56.048 0.081 0.000 1.231 104 H CB -0.357 29.457 29.762 0.086 0.000 1.389 104 H HN 0.286 8.710 8.280 0.239 0.000 0.469 105 H N 0.000 119.129 119.070 0.099 0.000 2.539 105 H HA 0.000 4.600 4.556 0.073 0.000 0.296 105 H CA 0.000 56.123 56.048 0.125 0.000 1.023 105 H CB 0.000 29.827 29.762 0.109 0.000 1.292 105 H HN 0.000 8.331 8.280 0.084 0.000 0.496