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 1wys_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAE LDIGQHCQVQ HCRQRDFLPF VCDGCSGIFC LEHRSKDSHG DATA SEQUENCE CSEVNVVKER PKTDEHKSYS GPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 1 G C 0.000 174.900 174.900 -0.000 0.000 0.000 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 2 S N 2.489 118.189 115.700 -0.000 0.000 2.594 2 S HA 0.426 4.896 4.470 -0.000 0.000 0.322 2 S C 0.069 174.669 174.600 -0.000 0.000 1.085 2 S CA -0.328 57.872 58.200 -0.000 0.000 1.116 2 S CB 1.814 65.014 63.200 -0.000 0.000 0.979 2 S HN 0.103 8.413 8.310 -0.000 0.000 0.465 3 S N 4.880 120.580 115.700 -0.000 0.000 2.460 3 S HA 0.033 4.503 4.470 -0.000 0.000 0.226 3 S C -0.249 174.350 174.600 -0.001 0.000 1.057 3 S CA 0.417 58.617 58.200 -0.000 0.000 0.948 3 S CB 0.612 63.811 63.200 -0.001 0.000 0.822 3 S HN 0.565 8.875 8.310 -0.000 0.000 0.512 4 G N 1.183 109.983 108.800 -0.000 0.000 2.675 4 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.686 4 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.686 4 G C -1.829 173.070 174.900 -0.001 0.000 1.215 4 G CA -0.340 44.760 45.100 -0.001 0.000 0.777 4 G HN -0.397 7.893 8.290 -0.000 0.000 0.638 5 S N -0.381 115.319 115.700 -0.001 0.000 2.615 5 S HA 0.297 4.767 4.470 -0.001 0.000 0.269 5 S C -1.557 173.042 174.600 -0.001 0.000 1.161 5 S CA -0.545 57.654 58.200 -0.001 0.000 0.817 5 S CB 1.040 64.239 63.200 -0.001 0.000 1.131 5 S HN -0.046 8.264 8.310 -0.001 0.000 0.467 6 S N -0.687 115.012 115.700 -0.001 0.000 2.661 6 S HA 0.870 5.340 4.470 -0.001 0.000 0.268 6 S C -1.399 173.200 174.600 -0.002 0.000 1.162 6 S CA -0.747 57.452 58.200 -0.002 0.000 0.817 6 S CB 1.688 64.888 63.200 -0.002 0.000 1.141 6 S HN 0.713 9.022 8.310 -0.001 0.000 0.477 7 G N 0.129 108.927 108.800 -0.002 0.000 2.677 7 G HA2 0.635 4.593 3.960 -0.003 0.000 0.283 7 G HA3 0.635 4.593 3.960 -0.003 0.000 0.283 7 G C -2.268 172.630 174.900 -0.003 0.000 1.221 7 G CA -0.416 44.682 45.100 -0.003 0.000 0.851 7 G HN 0.207 8.496 8.290 -0.002 0.000 0.504 8 M N 0.474 120.072 119.600 -0.004 0.000 2.618 8 M HA 0.256 4.734 4.480 -0.004 0.000 0.281 8 M C -1.056 175.241 176.300 -0.005 0.000 1.267 8 M CA -0.630 54.667 55.300 -0.004 0.000 0.845 8 M CB 2.742 35.339 32.600 -0.005 0.000 1.732 8 M HN -0.133 8.155 8.290 -0.004 0.000 0.461 9 A N 2.430 125.246 122.820 -0.006 0.000 2.644 9 A HA 0.331 4.647 4.320 -0.006 0.000 0.343 9 A C -1.118 176.461 177.584 -0.008 0.000 1.324 9 A CA -0.169 51.864 52.037 -0.006 0.000 0.846 9 A CB -0.277 18.720 19.000 -0.006 0.000 1.128 9 A HN 0.436 8.582 8.150 -0.006 0.000 0.484 10 E N 2.542 122.737 120.200 -0.009 0.000 2.255 10 E HA 0.301 4.644 4.350 -0.012 0.000 0.245 10 E C -1.303 175.289 176.600 -0.012 0.000 0.909 10 E CA 0.027 56.421 56.400 -0.011 0.000 0.747 10 E CB 0.177 29.870 29.700 -0.011 0.000 1.215 10 E HN 0.438 8.793 8.360 -0.008 0.000 0.424 11 L N 1.680 122.895 121.223 -0.014 0.000 2.565 11 L HA 0.390 4.721 4.340 -0.016 0.000 0.261 11 L C -1.272 175.586 176.870 -0.020 0.000 0.932 11 L CA -0.959 53.872 54.840 -0.015 0.000 0.878 11 L CB 1.596 43.648 42.059 -0.011 0.000 1.333 11 L HN -0.175 8.047 8.230 -0.015 0.000 0.409 12 D N 1.887 122.272 120.400 -0.025 0.000 2.343 12 D HA 0.124 4.742 4.640 -0.037 0.000 0.255 12 D C 0.550 176.831 176.300 -0.032 0.000 1.187 12 D CA 0.139 54.117 54.000 -0.035 0.000 0.875 12 D CB 1.223 41.995 40.800 -0.046 0.000 1.136 12 D HN 0.104 8.460 8.370 -0.024 0.000 0.469 13 I N 2.286 122.836 120.570 -0.033 0.000 2.315 13 I HA -0.174 3.988 4.170 -0.014 0.000 0.248 13 I C 0.476 176.574 176.117 -0.031 0.000 1.117 13 I CA 0.361 61.646 61.300 -0.024 0.000 1.404 13 I CB 0.387 38.374 38.000 -0.022 0.000 1.071 13 I HN 0.184 8.372 8.210 -0.036 0.000 0.419 14 G N -0.045 108.716 108.800 -0.065 0.000 3.347 14 G HA2 -0.309 3.554 3.960 -0.163 0.000 0.597 14 G HA3 -0.309 3.600 3.960 -0.085 0.000 0.597 14 G C -0.963 173.876 174.900 -0.101 0.000 0.831 14 G CA -0.375 44.660 45.100 -0.108 0.000 0.778 14 G HN -0.185 8.063 8.290 -0.071 0.000 0.459 15 Q N 4.361 124.051 119.800 -0.183 0.000 2.351 15 Q HA 0.312 4.655 4.340 0.005 0.000 0.273 15 Q C -1.182 174.684 176.000 -0.223 0.000 1.077 15 Q CA -0.873 54.873 55.803 -0.095 0.000 0.843 15 Q CB 3.120 31.843 28.738 -0.025 0.000 1.367 15 Q HN 0.007 8.126 8.270 -0.251 0.000 0.449 16 H N -1.353 117.804 119.070 0.146 0.000 2.907 16 H HA 0.330 5.083 4.556 0.328 0.000 0.361 16 H C -0.927 174.642 175.328 0.402 0.000 1.194 16 H CA -1.294 54.922 56.048 0.279 0.000 1.152 16 H CB 3.612 33.469 29.762 0.157 0.000 1.867 16 H HN 0.044 8.460 8.280 0.227 0.000 0.561 17 C N 2.438 122.113 119.300 0.625 0.000 2.540 17 C HA 0.092 5.015 4.460 0.365 -0.244 0.377 17 C C 1.338 176.407 174.990 0.132 0.000 1.274 17 C CA 0.000 59.186 59.018 0.279 0.000 1.718 17 C CB -1.332 26.395 27.740 -0.021 0.000 2.391 17 C HN 0.482 9.213 8.230 0.836 0.000 0.565 18 Q N 5.310 125.186 119.800 0.127 0.000 2.197 18 Q HA -0.301 4.086 4.340 0.077 0.000 0.211 18 Q C 0.071 175.980 176.000 -0.152 0.000 0.993 18 Q CA 2.098 57.905 55.803 0.007 0.000 0.883 18 Q CB 0.012 28.793 28.738 0.072 0.000 0.916 18 Q HN 0.548 9.027 8.270 0.349 0.000 0.418 19 V N -1.220 118.479 119.914 -0.358 0.000 2.720 19 V HA -0.264 3.691 4.120 -0.274 0.000 0.307 19 V C 1.008 177.029 176.094 -0.122 0.000 1.071 19 V CA 1.105 63.228 62.300 -0.295 0.000 1.199 19 V CB 0.054 31.617 31.823 -0.434 0.000 0.900 19 V HN -0.328 7.509 8.190 -0.560 0.017 0.494 20 Q N 7.204 126.980 119.800 -0.040 0.000 1.994 20 Q HA -0.188 4.136 4.340 -0.026 0.000 0.197 20 Q C 1.642 177.639 176.000 -0.006 0.000 0.981 20 Q CA 2.649 58.447 55.803 -0.008 0.000 0.838 20 Q CB 0.208 28.954 28.738 0.013 0.000 0.904 20 Q HN 0.445 8.706 8.270 -0.016 0.000 0.460 21 H N -0.374 118.664 119.070 -0.054 0.000 2.444 21 H HA -0.242 4.305 4.556 -0.014 0.000 0.294 21 H C 1.159 176.495 175.328 0.015 0.000 1.125 21 H CA 2.739 58.773 56.048 -0.024 0.000 1.230 21 H CB -0.750 28.990 29.762 -0.036 0.000 1.361 21 H HN -0.029 8.381 8.280 0.216 0.000 0.508 22 C N 1.334 120.173 119.300 -0.768 0.000 2.437 22 C HA -0.328 3.787 4.460 -0.575 0.000 0.284 22 C C 0.205 175.096 174.990 -0.165 0.000 1.208 22 C CA 2.358 61.094 59.018 -0.470 0.000 1.764 22 C CB -0.005 27.630 27.740 -0.176 0.000 2.039 22 C HN -0.234 7.605 8.230 -0.587 0.039 0.444 23 R N -2.700 117.758 120.500 -0.071 0.000 3.422 23 R HA -0.319 4.028 4.340 0.013 0.000 0.267 23 R C -1.001 175.328 176.300 0.050 0.000 1.074 23 R CA 0.621 56.719 56.100 -0.003 0.000 0.718 23 R CB -3.144 27.146 30.300 -0.017 0.000 1.157 23 R HN -0.103 8.123 8.270 -0.073 0.000 0.440 24 Q N -1.465 118.403 119.800 0.113 0.000 2.308 24 Q HA -0.023 4.388 4.340 0.118 0.000 0.207 24 Q C -0.356 175.833 176.000 0.314 0.000 1.035 24 Q CA 0.001 55.924 55.803 0.199 0.000 1.008 24 Q CB 1.601 30.457 28.738 0.197 0.000 1.168 24 Q HN -0.433 7.901 8.270 0.106 0.000 0.565 25 R N -1.698 118.987 120.500 0.308 0.000 2.633 25 R HA 0.208 4.632 4.340 0.140 0.000 0.255 25 R C -1.344 174.991 176.300 0.059 0.000 1.106 25 R CA 0.071 56.267 56.100 0.160 0.000 0.959 25 R CB 1.223 31.584 30.300 0.101 0.000 1.259 25 R HN 0.209 8.659 8.270 0.301 0.000 0.453 26 D N -0.524 119.797 120.400 -0.132 0.000 2.809 26 D HA -0.314 4.197 4.640 -0.216 0.000 0.234 26 D C -1.387 174.871 176.300 -0.070 0.000 1.111 26 D CA 1.293 55.212 54.000 -0.135 0.000 0.726 26 D CB -0.910 39.866 40.800 -0.040 0.000 1.089 26 D HN 0.343 8.561 8.370 -0.254 0.000 0.436 27 F N -4.826 115.107 119.950 -0.027 0.000 2.518 27 F HA 0.460 4.981 4.527 -0.009 0.000 0.338 27 F C -1.292 174.460 175.800 -0.080 0.000 1.065 27 F CA -2.525 55.461 58.000 -0.023 0.000 1.012 27 F CB 0.868 39.875 39.000 0.012 0.000 1.297 27 F HN -0.531 7.287 8.300 -0.804 0.000 0.489 28 L N 1.216 122.617 121.223 0.296 0.000 2.305 28 L HA 0.294 4.537 4.340 -0.162 0.000 0.281 28 L C -1.960 174.806 176.870 -0.172 0.000 1.085 28 L CA -2.350 52.443 54.840 -0.078 0.000 0.813 28 L CB 0.090 42.028 42.059 -0.202 0.000 1.157 28 L HN 0.122 8.574 8.230 0.370 0.000 0.436 29 P HA 0.017 4.514 4.420 0.128 0.000 0.271 29 P C -1.648 175.323 177.300 -0.549 0.000 1.233 29 P CA -0.204 62.763 63.100 -0.223 0.000 0.764 29 P CB 0.126 31.713 31.700 -0.188 0.000 0.825 30 F N 4.845 124.843 119.950 0.080 0.000 2.671 30 F HA 0.129 4.652 4.527 -0.007 0.000 0.332 30 F C -1.291 174.442 175.800 -0.111 0.000 1.189 30 F CA -1.211 56.784 58.000 -0.007 0.000 0.988 30 F CB 3.083 42.084 39.000 0.001 0.000 1.258 30 F HN -0.321 8.053 8.300 0.123 0.000 0.471 31 V N 5.320 125.265 119.914 0.053 0.000 2.479 31 V HA -0.085 4.017 4.120 -0.219 -0.114 0.281 31 V C -0.993 174.995 176.094 -0.178 0.000 1.031 31 V CA -0.762 61.469 62.300 -0.114 0.000 1.038 31 V CB 0.604 32.389 31.823 -0.063 0.000 0.981 31 V HN -0.032 8.222 8.190 0.108 0.000 0.478 32 C N 9.126 128.168 119.300 -0.430 0.000 2.648 32 C HA -0.042 4.300 4.460 -0.197 0.000 0.415 32 C C 1.149 176.060 174.990 -0.131 0.000 1.366 32 C CA -0.034 58.786 59.018 -0.330 0.000 1.756 32 C CB -0.066 27.318 27.740 -0.594 0.000 2.549 32 C HN 0.315 7.982 8.230 -0.701 0.142 0.597 33 D N 8.920 129.294 120.400 -0.044 0.000 2.841 33 D HA -0.038 4.586 4.640 -0.027 0.000 0.244 33 D C -1.130 175.175 176.300 0.009 0.000 1.228 33 D CA 0.263 54.254 54.000 -0.017 0.000 0.872 33 D CB -1.309 39.486 40.800 -0.009 0.000 1.082 33 D HN 0.601 8.955 8.370 -0.026 0.000 0.457 34 G N -2.039 106.774 108.800 0.021 0.000 2.892 34 G HA2 0.201 4.183 3.960 0.037 0.000 0.184 34 G HA3 0.201 4.217 3.960 0.093 0.000 0.184 34 G C -0.452 174.485 174.900 0.061 0.000 1.238 34 G CA 0.874 46.007 45.100 0.055 0.000 0.722 34 G HN -0.299 7.862 8.290 -0.009 0.124 0.777 35 C N 0.417 119.775 119.300 0.097 0.000 2.693 35 C HA 0.393 4.903 4.460 0.082 0.000 0.286 35 C C 0.311 175.324 174.990 0.039 0.000 1.277 35 C CA -2.465 56.614 59.018 0.101 0.000 1.705 35 C CB -0.399 27.462 27.740 0.203 0.000 1.879 35 C HN -0.400 7.911 8.230 0.135 0.000 0.607 36 S N -0.096 115.586 115.700 -0.030 0.000 3.614 36 S HA -0.427 4.102 4.470 -0.095 -0.116 0.360 36 S C -1.045 173.488 174.600 -0.112 0.000 1.023 36 S CA 0.843 59.002 58.200 -0.068 0.000 1.114 36 S CB -0.735 62.453 63.200 -0.019 0.000 0.907 36 S HN -0.345 7.861 8.310 -0.028 0.087 0.470 37 G N -2.519 106.099 108.800 -0.304 0.000 2.417 37 G HA2 0.283 4.216 3.960 -0.046 0.000 0.320 37 G HA3 0.283 4.167 3.960 -0.127 0.000 0.320 37 G C -1.806 172.535 174.900 -0.931 0.000 1.204 37 G CA -1.256 43.620 45.100 -0.373 0.000 0.923 37 G HN -0.458 7.586 8.290 -0.401 0.005 0.466 38 I N 6.868 127.292 120.570 -0.244 0.000 2.389 38 I HA -0.057 4.081 4.170 -0.212 -0.095 0.295 38 I C -1.043 175.209 176.117 0.226 0.000 1.117 38 I CA 0.934 62.177 61.300 -0.094 0.000 1.317 38 I CB -0.904 37.132 38.000 0.061 0.000 1.431 38 I HN 0.617 8.812 8.210 -0.024 0.000 0.521 39 F N 5.732 125.697 119.950 0.026 0.000 2.557 39 F HA 0.559 5.013 4.527 -0.122 0.000 0.336 39 F C -0.161 175.542 175.800 -0.162 0.000 1.058 39 F CA -3.544 54.406 58.000 -0.084 0.000 0.988 39 F CB 1.843 40.786 39.000 -0.096 0.000 1.275 39 F HN 0.462 8.593 8.300 -0.281 0.000 0.488 40 C N -2.225 116.860 119.300 -0.359 0.000 2.713 40 C HA 0.159 4.372 4.460 -0.663 -0.150 0.330 40 C C 1.218 176.239 174.990 0.051 0.000 1.416 40 C CA -1.153 57.515 59.018 -0.583 0.000 2.351 40 C CB 0.708 27.870 27.740 -0.964 0.000 2.388 40 C HN -0.042 7.974 8.230 -0.356 0.000 0.729 41 L N -0.333 120.995 121.223 0.174 0.000 2.093 41 L HA -0.175 4.275 4.340 0.183 0.000 0.208 41 L C 1.571 178.437 176.870 -0.005 0.000 1.085 41 L CA 2.618 57.564 54.840 0.176 0.000 0.755 41 L CB 0.330 42.528 42.059 0.230 0.000 0.904 41 L HN 0.005 8.318 8.230 0.138 0.000 0.435 42 E N -3.103 117.038 120.200 -0.099 0.000 2.208 42 E HA -0.173 4.125 4.350 -0.086 0.000 0.193 42 E C 0.049 176.582 176.600 -0.113 0.000 0.988 42 E CA 1.962 58.258 56.400 -0.174 0.000 0.828 42 E CB -0.232 29.267 29.700 -0.335 0.000 0.763 42 E HN 0.189 8.456 8.360 -0.134 0.013 0.478 43 H N -3.579 115.508 119.070 0.029 0.000 2.528 43 H HA 0.255 4.889 4.556 0.129 0.000 0.282 43 H C -0.361 175.106 175.328 0.231 0.000 1.097 43 H CA -1.055 55.054 56.048 0.100 0.000 1.121 43 H CB 0.758 30.514 29.762 -0.011 0.000 1.590 43 H HN -0.624 7.461 8.280 -0.087 0.143 0.553 44 R N -0.998 119.640 120.500 0.230 0.000 2.092 44 R HA -0.222 4.241 4.340 0.204 0.000 0.231 44 R C 0.176 176.572 176.300 0.159 0.000 1.119 44 R CA 2.428 58.620 56.100 0.154 0.000 0.970 44 R CB -0.073 30.187 30.300 -0.067 0.000 0.864 44 R HN -0.839 7.322 8.270 0.128 0.186 0.440 45 S N -1.616 114.178 115.700 0.156 0.000 2.600 45 S HA -0.010 4.509 4.470 0.081 0.000 0.265 45 S C 0.593 175.354 174.600 0.269 0.000 1.325 45 S CA -0.512 57.773 58.200 0.140 0.000 1.002 45 S CB 1.381 64.627 63.200 0.077 0.000 0.921 45 S HN -0.063 8.327 8.310 0.134 0.000 0.554 46 K N 1.895 122.379 120.400 0.141 0.000 1.991 46 K HA -0.222 4.176 4.320 0.129 0.000 0.207 46 K C 2.221 178.704 176.600 -0.194 0.000 1.045 46 K CA 3.762 60.052 56.287 0.006 0.000 0.937 46 K CB 0.093 32.581 32.500 -0.021 0.000 0.720 46 K HN 0.425 8.723 8.250 0.080 0.000 0.438 47 D N -0.625 119.727 120.400 -0.080 0.000 2.172 47 D HA -0.235 4.333 4.640 -0.121 0.000 0.196 47 D C 2.235 178.510 176.300 -0.042 0.000 0.999 47 D CA 3.008 56.962 54.000 -0.078 0.000 0.856 47 D CB -1.545 39.236 40.800 -0.032 0.000 0.934 47 D HN 0.494 8.843 8.370 -0.035 0.000 0.453 48 S N -2.304 113.430 115.700 0.057 0.000 2.407 48 S HA -0.251 4.294 4.470 0.124 0.000 0.235 48 S C 0.278 174.964 174.600 0.143 0.000 1.036 48 S CA 2.645 60.938 58.200 0.155 0.000 1.013 48 S CB -0.168 63.195 63.200 0.270 0.000 0.820 48 S HN 0.318 8.661 8.310 0.075 0.013 0.476 49 H N -4.834 114.246 119.070 0.017 0.000 2.575 49 H HA 0.112 4.579 4.556 -0.148 0.000 0.256 49 H C 0.288 175.584 175.328 -0.053 0.000 1.162 49 H CA -1.613 54.383 56.048 -0.086 0.000 0.969 49 H CB 0.246 29.906 29.762 -0.170 0.000 1.796 49 H HN -0.366 7.772 8.280 -0.004 0.139 0.607 50 G N 1.006 109.624 108.800 -0.304 0.000 2.422 50 G HA2 -0.558 3.276 3.960 -0.209 0.000 0.301 50 G HA3 -0.558 3.306 3.960 -0.159 0.000 0.301 50 G C -0.210 174.493 174.900 -0.327 0.000 0.981 50 G CA 1.071 46.019 45.100 -0.255 0.000 0.994 50 G HN -0.037 7.922 8.290 -0.206 0.208 0.514 51 C N -0.163 118.714 119.300 -0.706 0.000 2.250 51 C HA -0.278 4.094 4.460 -0.147 0.000 0.389 51 C C 1.348 176.288 174.990 -0.084 0.000 1.488 51 C CA 0.983 59.781 59.018 -0.366 0.000 1.514 51 C CB -0.876 26.739 27.740 -0.209 0.000 2.546 51 C HN -0.248 7.217 8.230 -1.083 0.115 0.579 52 S N 6.743 122.462 115.700 0.031 0.000 2.423 52 S HA -0.205 4.263 4.470 -0.003 0.000 0.231 52 S C -0.165 174.445 174.600 0.016 0.000 1.014 52 S CA 2.274 60.488 58.200 0.022 0.000 0.965 52 S CB 0.615 63.843 63.200 0.047 0.000 0.785 52 S HN 0.375 8.754 8.310 0.115 0.000 0.495 53 E N -1.689 118.530 120.200 0.031 0.000 2.297 53 E HA -0.287 4.083 4.350 0.035 0.000 0.228 53 E C -1.435 175.177 176.600 0.020 0.000 1.213 53 E CA 0.665 57.078 56.400 0.022 0.000 0.712 53 E CB -1.386 28.314 29.700 -0.000 0.000 1.202 53 E HN -0.598 7.768 8.360 0.060 0.030 0.376 54 V N -3.237 116.695 119.914 0.030 0.000 3.565 54 V HA -0.033 4.096 4.120 0.016 0.000 0.260 54 V C 0.236 176.344 176.094 0.023 0.000 1.231 54 V CA 0.489 62.803 62.300 0.023 0.000 1.100 54 V CB 0.394 32.233 31.823 0.026 0.000 0.807 54 V HN 0.053 8.269 8.190 0.044 0.000 0.454 55 N N -0.823 117.894 118.700 0.028 0.000 2.142 55 N HA -0.172 4.581 4.740 0.022 0.000 0.186 55 N C -0.290 175.230 175.510 0.016 0.000 1.023 55 N CA 2.007 55.071 53.050 0.023 0.000 0.852 55 N CB -0.078 38.425 38.487 0.027 0.000 0.998 55 N HN 0.325 8.727 8.380 0.036 0.000 0.424 56 V N -2.646 117.276 119.914 0.014 0.000 2.322 56 V HA 0.104 4.228 4.120 0.007 0.000 0.258 56 V C -0.567 175.531 176.094 0.006 0.000 1.074 56 V CA -1.015 61.289 62.300 0.008 0.000 0.909 56 V CB -0.481 31.345 31.823 0.005 0.000 1.090 56 V HN -0.598 7.602 8.190 0.017 0.000 0.486 57 V N 8.024 127.941 119.914 0.005 0.000 2.752 57 V HA -0.299 3.823 4.120 0.005 0.000 0.306 57 V C 0.593 176.688 176.094 0.001 0.000 1.099 57 V CA 0.744 63.046 62.300 0.004 0.000 1.240 57 V CB 0.380 32.205 31.823 0.004 0.000 0.887 57 V HN -0.041 8.153 8.190 0.006 0.000 0.499 58 K N 4.056 124.456 120.400 0.000 0.000 2.457 58 K HA -0.270 4.048 4.320 -0.003 0.000 0.269 58 K C 0.105 176.704 176.600 -0.002 0.000 0.969 58 K CA 0.252 56.537 56.287 -0.002 0.000 0.921 58 K CB 0.323 32.822 32.500 -0.002 0.000 0.940 58 K HN -0.116 8.135 8.250 0.001 0.000 0.517 59 E N 1.934 122.131 120.200 -0.004 0.000 3.102 59 E HA -0.339 4.007 4.350 -0.005 0.000 0.235 59 E C -0.768 175.831 176.600 -0.003 0.000 0.995 59 E CA 1.394 57.791 56.400 -0.005 0.000 0.950 59 E CB -0.696 29.001 29.700 -0.006 0.000 0.905 59 E HN 0.095 8.451 8.360 -0.005 0.000 0.553 60 R N 4.917 125.416 120.500 -0.002 0.000 2.807 60 R HA 0.477 4.817 4.340 0.000 0.000 0.276 60 R C -2.612 173.688 176.300 0.001 0.000 0.979 60 R CA -3.335 52.765 56.100 -0.000 0.000 0.928 60 R CB 1.039 31.340 30.300 0.001 0.000 1.191 60 R HN -0.053 8.216 8.270 -0.002 0.000 0.471 61 P HA 0.106 4.528 4.420 0.003 0.000 0.271 61 P C -0.825 176.478 177.300 0.005 0.000 1.233 61 P CA -0.232 62.870 63.100 0.003 0.000 0.764 61 P CB 0.372 32.074 31.700 0.004 0.000 0.825 62 K N 2.722 123.125 120.400 0.006 0.000 2.416 62 K HA 0.367 4.692 4.320 0.008 0.000 0.244 62 K C 0.051 176.659 176.600 0.012 0.000 1.044 62 K CA -1.206 55.086 56.287 0.008 0.000 0.972 62 K CB 0.932 33.436 32.500 0.007 0.000 1.286 62 K HN 0.129 8.382 8.250 0.005 0.000 0.500 63 T N 0.735 115.299 114.554 0.016 0.000 2.849 63 T HA 0.059 4.420 4.350 0.018 0.000 0.284 63 T C -0.608 174.109 174.700 0.028 0.000 1.004 63 T CA -0.828 61.285 62.100 0.020 0.000 1.021 63 T CB 0.932 69.813 68.868 0.022 0.000 1.013 63 T HN -0.187 8.062 8.240 0.015 0.000 0.527 64 D N 2.423 122.841 120.400 0.031 0.000 2.368 64 D HA -0.077 4.586 4.640 0.038 0.000 0.268 64 D C -0.695 175.643 176.300 0.062 0.000 1.298 64 D CA 0.861 54.885 54.000 0.040 0.000 0.938 64 D CB 0.290 41.111 40.800 0.034 0.000 1.101 64 D HN 0.156 8.541 8.370 0.026 0.000 0.509 65 E N 4.670 124.914 120.200 0.073 0.000 2.281 65 E HA 0.175 4.619 4.350 0.157 0.000 0.257 65 E C -1.164 175.532 176.600 0.160 0.000 0.971 65 E CA -1.401 55.068 56.400 0.115 0.000 0.839 65 E CB 2.666 32.401 29.700 0.058 0.000 1.238 65 E HN 0.129 8.522 8.360 0.056 0.000 0.412 66 H N -2.824 116.263 119.070 0.029 0.000 2.731 66 H HA 0.340 4.923 4.556 0.045 0.000 0.368 66 H C -0.401 174.960 175.328 0.055 0.000 1.168 66 H CA -0.652 55.419 56.048 0.040 0.000 1.181 66 H CB 1.153 30.932 29.762 0.029 0.000 1.743 66 H HN 0.353 8.787 8.280 0.256 0.000 0.547 67 K N 0.320 120.725 120.400 0.009 0.000 2.466 67 K HA 0.254 4.478 4.320 -0.160 0.000 0.277 67 K C -1.464 175.207 176.600 0.117 0.000 1.039 67 K CA -1.068 55.219 56.287 0.000 0.000 0.904 67 K CB 2.387 34.938 32.500 0.086 0.000 1.506 67 K HN 0.293 8.628 8.250 0.141 0.000 0.441 68 S N 0.370 116.170 115.700 0.168 0.000 2.603 68 S HA 0.272 4.753 4.470 0.019 0.000 0.274 68 S C -1.549 173.195 174.600 0.239 0.000 1.168 68 S CA -0.227 58.045 58.200 0.121 0.000 0.963 68 S CB 0.581 63.815 63.200 0.056 0.000 1.078 68 S HN 0.221 8.626 8.310 0.158 0.000 0.477 69 Y N 2.446 122.745 120.300 -0.002 0.000 2.641 69 Y HA 0.318 4.865 4.550 -0.005 0.000 0.333 69 Y C -1.651 174.250 175.900 0.000 0.000 1.174 69 Y CA -0.742 57.356 58.100 -0.004 0.000 1.057 69 Y CB 0.865 39.320 38.460 -0.007 0.000 1.322 69 Y HN -0.135 7.938 8.280 -0.346 0.000 0.457 70 S N -0.223 115.530 115.700 0.088 0.000 2.587 70 S HA 0.505 4.963 4.470 -0.020 0.000 0.269 70 S C -1.399 173.237 174.600 0.059 0.000 1.154 70 S CA -0.233 57.977 58.200 0.016 0.000 0.824 70 S CB 2.172 65.352 63.200 -0.033 0.000 1.118 70 S HN 0.966 9.371 8.310 0.158 0.000 0.462 71 G N 1.626 110.450 108.800 0.039 0.000 2.476 71 G HA2 0.206 4.195 3.960 0.049 0.000 0.286 71 G HA3 0.206 4.186 3.960 0.034 0.000 0.286 71 G C -0.764 174.149 174.900 0.022 0.000 1.177 71 G CA -1.153 43.970 45.100 0.038 0.000 0.870 71 G HN 0.049 8.351 8.290 0.021 0.000 0.528 72 P HA -0.007 4.421 4.420 0.013 0.000 0.215 72 P C -0.301 177.005 177.300 0.010 0.000 1.157 72 P CA 0.405 63.513 63.100 0.014 0.000 0.859 72 P CB 0.992 32.701 31.700 0.014 0.000 0.786 73 S N -3.950 111.756 115.700 0.010 0.000 2.656 73 S HA 0.123 4.596 4.470 0.006 0.000 0.265 73 S C -1.962 172.643 174.600 0.008 0.000 1.132 73 S CA -0.383 57.821 58.200 0.007 0.000 0.819 73 S CB 0.601 63.804 63.200 0.006 0.000 1.119 73 S HN -0.604 7.713 8.310 0.012 0.000 0.476 74 S N 1.154 116.857 115.700 0.006 0.000 2.632 74 S HA 0.359 4.834 4.470 0.007 0.000 0.289 74 S C -0.468 174.135 174.600 0.005 0.000 1.115 74 S CA -0.410 57.794 58.200 0.006 0.000 0.889 74 S CB 1.773 64.976 63.200 0.006 0.000 1.116 74 S HN 0.080 8.393 8.310 0.005 0.000 0.486 75 G N 0.000 108.803 108.800 0.005 0.000 5.446 75 G HA2 0.000 nan 3.960 nan 0.000 0.244 75 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 75 G CA 0.000 45.102 45.100 0.004 0.000 0.502 75 G HN 0.000 8.293 8.290 0.005 0.000 0.925