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 2d8q_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLEA VAPERPRCAY CSAEASKRCS RCQNEWYCCR ECQVKHWEKH DATA SEQUENCE GKTCVLAAQG DRAKSGPSSG 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 -0.001 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 3.472 119.172 115.700 -0.000 0.000 2.426 2 S HA 0.435 4.905 4.470 -0.000 0.000 0.236 2 S C -1.185 173.415 174.600 -0.000 0.000 1.368 2 S CA 0.259 58.459 58.200 -0.000 0.000 1.154 2 S CB 0.486 63.685 63.200 -0.000 0.000 1.037 2 S HN 0.154 8.463 8.310 -0.000 0.000 0.481 3 S N 2.437 118.137 115.700 -0.001 0.000 2.579 3 S HA 0.402 4.872 4.470 -0.001 0.000 0.272 3 S C -1.210 173.389 174.600 -0.001 0.000 1.141 3 S CA 0.659 58.858 58.200 -0.001 0.000 0.843 3 S CB 0.974 64.174 63.200 -0.001 0.000 1.122 3 S HN 0.251 8.560 8.310 -0.001 0.000 0.468 4 G N 1.902 110.702 108.800 -0.001 0.000 3.288 4 G HA2 0.039 3.998 3.960 -0.001 0.000 0.285 4 G HA3 0.039 3.998 3.960 -0.001 0.000 0.285 4 G C -1.964 172.936 174.900 -0.001 0.000 3.680 4 G CA 0.057 45.156 45.100 -0.001 0.000 0.508 4 G HN 0.011 8.301 8.290 -0.001 0.000 0.300 5 S N 2.095 117.794 115.700 -0.001 0.000 2.571 5 S HA 0.437 4.907 4.470 -0.001 0.000 0.284 5 S C -1.358 173.241 174.600 -0.001 0.000 1.128 5 S CA 0.111 58.311 58.200 -0.001 0.000 0.970 5 S CB 0.867 64.066 63.200 -0.001 0.000 1.039 5 S HN -0.076 8.234 8.310 -0.001 0.000 0.485 6 S N 3.117 118.817 115.700 -0.001 0.000 2.616 6 S HA 0.190 4.659 4.470 -0.001 0.000 0.276 6 S C -1.099 173.500 174.600 -0.001 0.000 1.159 6 S CA 0.971 59.170 58.200 -0.001 0.000 1.000 6 S CB 0.778 63.977 63.200 -0.001 0.000 1.117 6 S HN 0.284 8.594 8.310 -0.001 0.000 0.464 7 G N 6.647 115.447 108.800 -0.001 0.000 4.713 7 G HA2 0.028 3.987 3.960 -0.002 0.000 0.227 7 G HA3 0.028 3.988 3.960 -0.001 0.000 0.227 7 G C -1.675 173.224 174.900 -0.002 0.000 2.776 7 G CA 0.862 45.961 45.100 -0.002 0.000 0.692 7 G HN 0.417 8.706 8.290 -0.001 0.000 0.221 8 L N -1.951 119.271 121.223 -0.002 0.000 3.108 8 L HA 0.437 4.776 4.340 -0.002 0.000 0.251 8 L C -0.226 176.643 176.870 -0.003 0.000 1.315 8 L CA -0.915 53.924 54.840 -0.002 0.000 1.048 8 L CB -0.142 41.916 42.059 -0.002 0.000 1.432 8 L HN -0.391 7.838 8.230 -0.002 0.000 0.543 9 E N -0.073 120.125 120.200 -0.003 0.000 2.493 9 E HA -0.133 4.215 4.350 -0.004 0.000 0.255 9 E C -0.444 176.153 176.600 -0.004 0.000 0.999 9 E CA -0.124 56.273 56.400 -0.004 0.000 0.934 9 E CB 0.171 29.869 29.700 -0.004 0.000 0.940 9 E HN -0.152 8.135 8.360 -0.003 0.072 0.473 10 A N 5.444 128.261 122.820 -0.005 0.000 2.274 10 A HA 0.332 4.649 4.320 -0.005 0.000 0.309 10 A C -0.775 176.805 177.584 -0.007 0.000 1.226 10 A CA -0.483 51.550 52.037 -0.006 0.000 0.853 10 A CB 0.726 19.722 19.000 -0.006 0.000 1.146 10 A HN 0.121 8.268 8.150 -0.005 0.000 0.518 11 V N 0.012 119.921 119.914 -0.008 0.000 2.733 11 V HA 0.171 4.285 4.120 -0.011 0.000 0.306 11 V C -0.603 175.483 176.094 -0.012 0.000 1.084 11 V CA 0.094 62.388 62.300 -0.010 0.000 0.905 11 V CB 2.343 34.160 31.823 -0.010 0.000 1.010 11 V HN 0.344 8.530 8.190 -0.007 0.000 0.424 12 A N 7.840 130.651 122.820 -0.016 0.000 2.310 12 A HA 0.457 4.767 4.320 -0.017 0.000 0.299 12 A C -1.990 175.579 177.584 -0.024 0.000 1.147 12 A CA -1.327 50.699 52.037 -0.019 0.000 0.818 12 A CB -0.139 18.849 19.000 -0.020 0.000 1.096 12 A HN 0.104 8.244 8.150 -0.016 0.000 0.495 13 P HA 0.121 4.522 4.420 -0.032 0.000 0.272 13 P C -1.140 176.130 177.300 -0.050 0.000 1.230 13 P CA -0.490 62.589 63.100 -0.036 0.000 0.788 13 P CB 0.903 32.583 31.700 -0.033 0.000 0.949 14 E N 0.919 121.080 120.200 -0.064 0.000 2.195 14 E HA 0.196 4.500 4.350 -0.076 0.000 0.271 14 E C -0.288 176.233 176.600 -0.131 0.000 0.923 14 E CA -0.946 55.404 56.400 -0.085 0.000 0.790 14 E CB 1.505 31.159 29.700 -0.076 0.000 1.155 14 E HN 0.131 8.455 8.360 -0.060 0.000 0.402 15 R N 3.295 123.705 120.500 -0.150 0.000 2.738 15 R HA 0.206 4.395 4.340 -0.253 0.000 0.268 15 R C -1.467 174.642 176.300 -0.318 0.000 1.062 15 R CA -1.318 54.645 56.100 -0.229 0.000 1.158 15 R CB -0.509 29.679 30.300 -0.187 0.000 1.046 15 R HN 0.247 8.445 8.270 -0.120 0.000 0.493 16 P HA -0.011 4.044 4.420 -0.608 0.000 0.272 16 P C -1.370 175.680 177.300 -0.416 0.000 1.240 16 P CA -0.170 62.481 63.100 -0.748 0.000 0.791 16 P CB 0.925 31.512 31.700 -1.853 0.000 0.978 17 R N -3.655 116.683 120.500 -0.270 0.000 2.752 17 R HA 0.200 4.486 4.340 -0.091 0.000 0.271 17 R C -1.937 174.342 176.300 -0.035 0.000 1.026 17 R CA -2.065 53.970 56.100 -0.109 0.000 0.901 17 R CB 1.225 31.473 30.300 -0.087 0.000 1.243 17 R HN -0.068 8.033 8.270 -0.283 0.000 0.463 18 C N -0.466 118.845 119.300 0.020 0.000 2.705 18 C HA 0.006 4.621 4.460 0.017 -0.144 0.365 18 C C 1.532 176.531 174.990 0.015 0.000 1.353 18 C CA 0.248 59.303 59.018 0.062 0.000 2.339 18 C CB 1.437 29.282 27.740 0.175 0.000 2.576 18 C HN 0.004 8.245 8.230 0.028 0.006 0.716 19 A N 2.100 124.958 122.820 0.063 0.000 2.252 19 A HA -0.063 4.224 4.320 -0.056 0.000 0.213 19 A C -1.023 176.575 177.584 0.023 0.000 1.188 19 A CA 1.232 53.277 52.037 0.012 0.000 0.863 19 A CB 0.024 19.051 19.000 0.044 0.000 0.893 19 A HN 0.625 8.906 8.150 0.218 0.000 0.495 20 Y N -2.558 117.787 120.300 0.075 0.000 2.506 20 Y HA 0.133 4.668 4.550 -0.025 0.000 0.287 20 Y C 0.318 176.239 175.900 0.034 0.000 1.147 20 Y CA 0.918 59.045 58.100 0.044 0.000 1.241 20 Y CB 2.662 41.189 38.460 0.111 0.000 1.279 20 Y HN -0.613 7.847 8.280 0.372 0.043 0.527 21 C N -2.345 117.152 119.300 0.329 0.000 3.104 21 C HA 0.456 5.038 4.460 0.203 0.000 0.284 21 C C -0.463 174.592 174.990 0.108 0.000 1.326 21 C CA -1.909 57.232 59.018 0.205 0.000 1.725 21 C CB 0.763 28.606 27.740 0.171 0.000 2.156 21 C HN -0.428 7.997 8.230 0.326 0.000 0.638 22 S N -1.618 114.134 115.700 0.088 0.000 3.365 22 S HA -0.425 4.282 4.470 0.023 -0.223 0.377 22 S C -0.513 174.105 174.600 0.030 0.000 1.043 22 S CA 0.846 59.067 58.200 0.035 0.000 1.101 22 S CB -1.630 61.573 63.200 0.005 0.000 0.900 22 S HN -0.066 8.247 8.310 0.114 0.065 0.480 23 A N 0.275 123.129 122.820 0.056 0.000 2.256 23 A HA 0.209 4.543 4.320 0.024 0.000 0.318 23 A C -0.301 177.304 177.584 0.035 0.000 1.103 23 A CA -1.192 50.871 52.037 0.042 0.000 0.860 23 A CB 1.695 20.728 19.000 0.055 0.000 1.182 23 A HN -0.833 7.340 8.150 0.089 0.029 0.501 24 E N 0.553 120.765 120.200 0.020 0.000 3.288 24 E HA -0.363 3.976 4.350 -0.019 0.000 0.237 24 E C -0.032 176.600 176.600 0.053 0.000 0.958 24 E CA 1.736 58.144 56.400 0.013 0.000 0.947 24 E CB -0.989 28.720 29.700 0.015 0.000 0.896 24 E HN 0.330 8.700 8.360 0.016 0.000 0.566 25 A N 7.176 130.026 122.820 0.049 0.000 1.831 25 A HA -0.175 4.358 4.320 0.187 -0.101 0.213 25 A C 0.606 178.324 177.584 0.224 0.000 1.223 25 A CA 2.433 54.567 52.037 0.162 0.000 0.604 25 A CB 0.278 19.398 19.000 0.201 0.000 0.878 25 A HN 0.349 8.487 8.150 -0.020 0.000 0.450 26 S N -3.763 112.055 115.700 0.196 0.000 3.405 26 S HA -0.299 4.328 4.470 0.261 0.000 0.378 26 S C -1.005 173.796 174.600 0.334 0.000 1.012 26 S CA 1.318 59.665 58.200 0.245 0.000 1.144 26 S CB -0.981 62.289 63.200 0.117 0.000 0.903 26 S HN 0.108 8.442 8.310 0.040 0.000 0.470 27 K N -2.452 118.234 120.400 0.477 0.000 2.555 27 K HA 0.132 4.556 4.320 0.173 0.000 0.279 27 K C -2.482 174.134 176.600 0.028 0.000 0.986 27 K CA -1.102 55.330 56.287 0.241 0.000 0.880 27 K CB 2.461 35.082 32.500 0.202 0.000 1.474 27 K HN -0.514 8.171 8.250 0.767 0.025 0.433 28 R N 0.404 120.838 120.500 -0.109 0.000 2.673 28 R HA 0.589 4.868 4.340 -0.476 -0.225 0.281 28 R C -0.782 175.467 176.300 -0.085 0.000 0.991 28 R CA -1.707 54.216 56.100 -0.295 0.000 0.896 28 R CB 2.494 32.547 30.300 -0.412 0.000 1.201 28 R HN 0.090 8.347 8.270 -0.022 0.000 0.457 29 C N 5.154 124.427 119.300 -0.046 0.000 2.590 29 C HA -0.035 4.488 4.460 0.105 0.000 0.411 29 C C 1.334 176.349 174.990 0.041 0.000 1.420 29 C CA 0.539 59.595 59.018 0.064 0.000 1.643 29 C CB 0.657 28.474 27.740 0.128 0.000 2.528 29 C HN 0.372 8.526 8.230 -0.126 0.000 0.606 30 S N 7.393 123.134 115.700 0.068 0.000 2.859 30 S HA -0.021 4.463 4.470 0.023 0.000 0.245 30 S C -0.361 174.284 174.600 0.075 0.000 1.008 30 S CA 1.562 59.792 58.200 0.051 0.000 1.089 30 S CB -0.480 62.747 63.200 0.044 0.000 0.798 30 S HN 0.526 8.890 8.310 0.090 0.000 0.477 31 R N -0.720 119.834 120.500 0.090 0.000 2.562 31 R HA 0.244 4.634 4.340 0.083 0.000 0.191 31 R C -0.483 175.842 176.300 0.042 0.000 0.835 31 R CA 1.549 57.705 56.100 0.093 0.000 1.036 31 R CB 1.380 31.780 30.300 0.166 0.000 1.437 31 R HN -0.478 7.713 8.270 0.086 0.130 0.654 32 C N -5.485 113.837 119.300 0.036 0.000 3.480 32 C HA 0.522 4.977 4.460 -0.009 0.000 0.480 32 C C -0.512 174.469 174.990 -0.016 0.000 1.410 32 C CA -1.779 57.240 59.018 0.001 0.000 2.172 32 C CB 2.357 30.089 27.740 -0.014 0.000 3.162 32 C HN -0.636 7.634 8.230 0.066 0.000 0.635 33 Q N -1.478 118.307 119.800 -0.026 0.000 2.493 33 Q HA -0.334 4.012 4.340 -0.137 -0.088 0.278 33 Q C -1.693 174.225 176.000 -0.135 0.000 1.216 33 Q CA 1.047 56.791 55.803 -0.098 0.000 0.875 33 Q CB -2.736 25.954 28.738 -0.080 0.000 1.262 33 Q HN -0.122 8.152 8.270 0.007 0.000 0.468 34 N N -2.106 116.537 118.700 -0.095 0.000 2.451 34 N HA 0.105 4.771 4.740 -0.124 0.000 0.271 34 N C -1.816 173.646 175.510 -0.080 0.000 1.410 34 N CA 0.327 53.327 53.050 -0.082 0.000 0.884 34 N CB 0.892 39.371 38.487 -0.014 0.000 1.332 34 N HN -0.420 7.928 8.380 -0.033 0.012 0.498 35 E N -1.432 118.630 120.200 -0.229 0.000 2.412 35 E HA 0.236 4.490 4.350 -0.161 0.000 0.279 35 E C -2.506 173.781 176.600 -0.521 0.000 0.984 35 E CA -0.531 55.714 56.400 -0.259 0.000 0.788 35 E CB 2.594 32.208 29.700 -0.142 0.000 1.277 35 E HN -0.466 7.701 8.360 -0.320 0.000 0.455 36 W N -0.961 120.100 121.300 -0.399 0.000 2.689 36 W HA 0.652 5.442 4.660 -0.127 -0.206 0.340 36 W C -0.287 175.826 176.519 -0.678 0.000 1.060 36 W CA -1.556 55.590 57.345 -0.331 0.000 1.218 36 W CB 3.255 32.593 29.460 -0.204 0.000 1.410 36 W HN 0.291 8.282 8.180 -0.315 0.000 0.528 37 Y N -1.321 119.139 120.300 0.267 0.000 2.592 37 Y HA 0.108 4.759 4.550 0.168 0.000 0.334 37 Y C -0.481 175.510 175.900 0.151 0.000 1.136 37 Y CA -0.044 58.156 58.100 0.167 0.000 1.042 37 Y CB 3.468 41.989 38.460 0.101 0.000 1.325 37 Y HN -0.133 8.363 8.280 0.360 0.000 0.457 38 C N -1.484 117.987 119.300 0.285 0.000 2.500 38 C HA 0.141 5.034 4.460 0.160 -0.337 0.279 38 C C -0.079 174.996 174.990 0.143 0.000 1.288 38 C CA -0.558 58.565 59.018 0.175 0.000 1.710 38 C CB 0.606 28.422 27.740 0.127 0.000 2.052 38 C HN 0.461 8.884 8.230 0.322 0.000 0.488 39 C N -1.381 117.998 119.300 0.132 0.000 3.318 39 C HA 0.193 4.699 4.460 0.076 0.000 0.322 39 C C 0.334 175.342 174.990 0.031 0.000 1.398 39 C CA -1.093 57.967 59.018 0.071 0.000 1.339 39 C CB 3.317 31.078 27.740 0.035 0.000 1.668 39 C HN -0.337 7.990 8.230 0.162 0.000 0.462 40 R N 1.763 122.261 120.500 -0.003 0.000 2.120 40 R HA -0.236 4.069 4.340 -0.058 0.000 0.234 40 R C 1.262 177.517 176.300 -0.075 0.000 1.123 40 R CA 2.830 58.903 56.100 -0.046 0.000 0.975 40 R CB -0.737 29.536 30.300 -0.045 0.000 0.866 40 R HN 0.539 8.812 8.270 0.006 0.000 0.446 41 E N -0.374 119.788 120.200 -0.063 0.000 2.048 41 E HA -0.292 4.004 4.350 -0.090 0.000 0.202 41 E C 2.792 179.317 176.600 -0.124 0.000 1.021 41 E CA 3.218 59.564 56.400 -0.090 0.000 0.825 41 E CB -0.502 29.148 29.700 -0.083 0.000 0.756 41 E HN 0.653 8.964 8.360 -0.041 0.025 0.454 42 C N 0.075 119.308 119.300 -0.111 0.000 2.453 42 C HA -0.173 4.132 4.460 -0.258 0.000 0.277 42 C C 1.486 176.415 174.990 -0.102 0.000 1.262 42 C CA 2.859 61.812 59.018 -0.107 0.000 1.718 42 C CB -1.684 26.098 27.740 0.069 0.000 2.031 42 C HN -0.259 7.933 8.230 -0.064 0.000 0.480 43 Q N 0.859 120.496 119.800 -0.272 0.000 2.118 43 Q HA -0.497 3.217 4.340 -1.044 0.000 0.211 43 Q C 1.330 177.293 176.000 -0.063 0.000 0.998 43 Q CA 3.493 59.021 55.803 -0.459 0.000 0.872 43 Q CB -0.134 28.399 28.738 -0.342 0.000 0.925 43 Q HN -0.692 7.454 8.270 -0.206 0.000 0.414 44 V N -3.037 116.848 119.914 -0.049 0.000 2.343 44 V HA -0.439 3.653 4.120 -0.047 0.000 0.247 44 V C 2.488 178.636 176.094 0.090 0.000 1.051 44 V CA 3.663 65.948 62.300 -0.025 0.000 1.036 44 V CB 0.020 31.772 31.823 -0.119 0.000 0.654 44 V HN -0.234 7.895 8.190 -0.100 -0.000 0.451 45 K N -1.294 119.146 120.400 0.066 0.000 1.991 45 K HA -0.373 4.027 4.320 0.133 0.000 0.212 45 K C 1.416 178.223 176.600 0.345 0.000 1.049 45 K CA 3.368 59.752 56.287 0.162 0.000 0.932 45 K CB -0.000 32.512 32.500 0.021 0.000 0.717 45 K HN -0.842 7.321 8.250 -0.013 0.079 0.441 46 H N -2.199 117.041 119.070 0.284 0.000 2.770 46 H HA -0.035 4.684 4.556 0.273 0.000 0.315 46 H C 0.063 175.544 175.328 0.254 0.000 1.127 46 H CA -1.779 54.440 56.048 0.286 0.000 1.155 46 H CB -0.240 29.729 29.762 0.344 0.000 1.397 46 H HN 0.001 8.518 8.280 0.395 0.000 0.538 47 W N 2.561 123.850 121.300 -0.017 0.000 2.630 47 W HA 0.012 4.639 4.660 -0.055 0.000 0.271 47 W C 0.572 177.069 176.519 -0.036 0.000 1.244 47 W CA 2.613 59.929 57.345 -0.050 0.000 1.353 47 W CB 1.245 30.684 29.460 -0.035 0.000 1.080 47 W HN -0.327 7.945 8.180 0.355 0.120 0.594 48 E N -0.807 119.531 120.200 0.230 0.000 2.130 48 E HA -0.458 4.012 4.350 0.200 0.000 0.196 48 E C 1.416 178.010 176.600 -0.008 0.000 0.998 48 E CA 2.727 59.211 56.400 0.139 0.000 0.806 48 E CB -1.191 28.600 29.700 0.151 0.000 0.738 48 E HN -0.321 8.214 8.360 0.292 0.000 0.459 49 K N -0.948 119.429 120.400 -0.038 0.000 2.056 49 K HA -0.138 4.164 4.320 -0.030 0.000 0.205 49 K C 1.969 178.444 176.600 -0.208 0.000 1.035 49 K CA 1.788 58.038 56.287 -0.061 0.000 0.955 49 K CB 0.017 32.581 32.500 0.107 0.000 0.769 49 K HN -0.435 7.805 8.250 0.003 0.012 0.447 50 H N -0.101 118.655 119.070 -0.524 0.000 2.362 50 H HA -0.359 4.025 4.556 -0.288 0.000 0.294 50 H C 2.063 177.109 175.328 -0.470 0.000 1.113 50 H CA 3.135 58.899 56.048 -0.474 0.000 1.253 50 H CB -0.329 29.105 29.762 -0.546 0.000 1.363 50 H HN -0.547 7.331 8.280 -0.669 0.000 0.494 51 G N -1.625 106.706 108.800 -0.781 0.000 2.649 51 G HA2 -0.486 2.742 3.960 -1.219 0.000 0.220 51 G HA3 -0.486 3.060 3.960 -0.757 -0.040 0.220 51 G C 0.486 175.052 174.900 -0.556 0.000 1.189 51 G CA 1.988 46.561 45.100 -0.879 0.000 0.777 51 G HN 0.064 7.831 8.290 -0.671 0.120 0.602 52 K N -0.832 119.355 120.400 -0.354 0.000 2.044 52 K HA -0.280 3.925 4.320 -0.191 0.000 0.210 52 K C 2.250 178.698 176.600 -0.254 0.000 1.049 52 K CA 2.261 58.410 56.287 -0.231 0.000 0.927 52 K CB -0.279 32.136 32.500 -0.141 0.000 0.713 52 K HN -0.475 7.588 8.250 -0.311 0.000 0.443 53 T N -0.477 113.891 114.554 -0.310 0.000 2.821 53 T HA -0.185 4.066 4.350 -0.165 0.000 0.267 53 T C 0.436 174.925 174.700 -0.353 0.000 1.046 53 T CA 1.452 63.393 62.100 -0.266 0.000 1.139 53 T CB 0.212 68.972 68.868 -0.180 0.000 0.871 53 T HN -0.336 7.619 8.240 -0.335 0.084 0.454 54 C N 3.425 122.342 119.300 -0.638 0.000 2.638 54 C HA -0.220 4.000 4.460 -0.399 0.000 0.410 54 C C -0.310 174.512 174.990 -0.279 0.000 1.404 54 C CA 1.168 59.865 59.018 -0.534 0.000 1.651 54 C CB -1.122 26.165 27.740 -0.754 0.000 2.495 54 C HN -0.028 7.472 8.230 -0.857 0.216 0.606 55 V N 8.317 128.133 119.914 -0.165 0.000 2.623 55 V HA 0.254 4.311 4.120 -0.106 0.000 0.304 55 V C -1.678 174.379 176.094 -0.062 0.000 1.054 55 V CA -1.191 61.048 62.300 -0.103 0.000 0.882 55 V CB 3.291 35.065 31.823 -0.082 0.000 1.002 55 V HN -0.047 8.057 8.190 -0.143 0.000 0.424 56 L N 7.877 129.074 121.223 -0.044 0.000 2.841 56 L HA -0.263 4.068 4.340 -0.014 0.000 0.282 56 L C -0.143 176.715 176.870 -0.020 0.000 1.130 56 L CA 1.306 56.133 54.840 -0.022 0.000 0.996 56 L CB -1.138 40.914 42.059 -0.012 0.000 1.364 56 L HN 0.388 8.590 8.230 -0.047 0.000 0.466 57 A N 6.546 129.356 122.820 -0.017 0.000 2.410 57 A HA 0.248 4.559 4.320 -0.015 0.000 0.289 57 A C -1.643 175.934 177.584 -0.011 0.000 1.200 57 A CA -0.996 51.032 52.037 -0.016 0.000 0.751 57 A CB 1.646 20.633 19.000 -0.021 0.000 1.161 57 A HN -0.131 8.011 8.150 -0.014 0.000 0.459 58 A N 2.340 125.155 122.820 -0.008 0.000 2.406 58 A HA -0.056 4.261 4.320 -0.004 0.000 0.243 58 A C 0.062 177.642 177.584 -0.007 0.000 1.082 58 A CA -0.360 51.673 52.037 -0.005 0.000 0.786 58 A CB 0.422 19.420 19.000 -0.003 0.000 1.029 58 A HN -0.071 8.074 8.150 -0.008 0.000 0.495 59 Q N -0.082 119.715 119.800 -0.006 0.000 2.315 59 Q HA -0.166 4.168 4.340 -0.010 0.000 0.289 59 Q C 0.419 176.417 176.000 -0.003 0.000 1.044 59 Q CA 0.649 56.448 55.803 -0.006 0.000 0.920 59 Q CB 0.271 29.006 28.738 -0.004 0.000 1.214 59 Q HN 0.024 8.291 8.270 -0.004 0.000 0.392 60 G N 2.192 110.990 108.800 -0.003 0.000 3.414 60 G HA2 -0.014 3.946 3.960 0.000 0.000 0.196 60 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.196 60 G C -1.263 173.639 174.900 0.003 0.000 1.486 60 G CA -0.603 44.496 45.100 -0.000 0.000 0.811 60 G HN 0.230 8.517 8.290 -0.005 0.000 0.704 61 D N 2.307 122.710 120.400 0.005 0.000 2.450 61 D HA 0.030 4.675 4.640 0.008 0.000 0.247 61 D C -0.068 176.239 176.300 0.011 0.000 1.162 61 D CA 0.813 54.819 54.000 0.009 0.000 0.879 61 D CB 0.250 41.056 40.800 0.010 0.000 1.163 61 D HN -0.076 8.297 8.370 0.005 0.000 0.472 62 R N 1.063 121.570 120.500 0.012 0.000 2.532 62 R HA 0.307 4.657 4.340 0.016 0.000 0.295 62 R C -0.498 175.813 176.300 0.018 0.000 0.968 62 R CA -0.466 55.643 56.100 0.015 0.000 0.916 62 R CB 1.998 32.306 30.300 0.012 0.000 1.124 62 R HN 0.256 8.533 8.270 0.010 0.000 0.463 63 A N 3.134 125.969 122.820 0.024 0.000 2.242 63 A HA 0.215 4.549 4.320 0.022 0.000 0.304 63 A C -1.065 176.533 177.584 0.023 0.000 1.100 63 A CA -0.666 51.386 52.037 0.025 0.000 0.860 63 A CB 0.836 19.856 19.000 0.034 0.000 1.168 63 A HN 0.141 8.307 8.150 0.027 0.000 0.503 64 K N -0.362 120.050 120.400 0.021 0.000 2.182 64 K HA 0.344 4.675 4.320 0.018 0.000 0.262 64 K C -1.089 175.523 176.600 0.021 0.000 0.957 64 K CA -0.120 56.179 56.287 0.019 0.000 0.842 64 K CB 0.161 32.670 32.500 0.015 0.000 1.099 64 K HN 0.060 8.322 8.250 0.021 0.000 0.438 65 S N 0.470 116.182 115.700 0.020 0.000 2.661 65 S HA 0.273 4.755 4.470 0.019 0.000 0.268 65 S C -1.401 173.210 174.600 0.018 0.000 1.162 65 S CA -0.215 57.998 58.200 0.021 0.000 0.817 65 S CB 1.439 64.655 63.200 0.028 0.000 1.141 65 S HN 0.113 8.434 8.310 0.019 0.000 0.477 66 G N 2.239 111.050 108.800 0.018 0.000 2.880 66 G HA2 0.282 4.252 3.960 0.016 0.000 0.303 66 G HA3 0.282 4.250 3.960 0.013 0.000 0.303 66 G C -2.770 172.139 174.900 0.015 0.000 2.853 66 G CA -0.524 44.585 45.100 0.015 0.000 0.748 66 G HN 0.238 8.539 8.290 0.019 0.000 0.349 67 P HA 0.641 5.069 4.420 0.015 0.000 0.288 67 P C -0.694 176.613 177.300 0.012 0.000 1.291 67 P CA -0.417 62.692 63.100 0.015 0.000 0.766 67 P CB 1.397 33.108 31.700 0.018 0.000 1.242 68 S N -2.147 113.559 115.700 0.011 0.000 2.705 68 S HA 0.668 5.144 4.470 0.009 0.000 0.280 68 S C -1.330 173.275 174.600 0.009 0.000 1.174 68 S CA -0.604 57.601 58.200 0.009 0.000 0.823 68 S CB 1.997 65.202 63.200 0.008 0.000 1.162 68 S HN 0.073 8.390 8.310 0.012 0.000 0.487 69 S N -1.096 114.609 115.700 0.008 0.000 2.595 69 S HA 0.778 5.253 4.470 0.008 0.000 0.281 69 S C -0.988 173.616 174.600 0.006 0.000 1.117 69 S CA -0.490 57.715 58.200 0.007 0.000 0.873 69 S CB 1.490 64.695 63.200 0.008 0.000 1.108 69 S HN 0.699 9.014 8.310 0.007 0.000 0.477 70 G N 0.000 108.803 108.800 0.006 0.000 5.446 70 G HA2 0.000 nan 3.960 nan 0.000 0.244 70 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 70 G CA 0.000 45.103 45.100 0.005 0.000 0.502 70 G HN 0.000 8.294 8.290 0.006 0.000 0.925