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 2edl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPAR FIEDVKNQEA REGATAVLQC ELSKAAPVEW RKGSETLRGG DATA SEQUENCE DRYSLRQDGT RCELQIHGLS VADTGEYSCV CGQERTSATL TVRALPARFT DATA SEQUENCE QDLKSGPSSG 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 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 2.611 118.311 115.700 -0.001 0.000 2.614 2 S HA 0.101 4.570 4.470 -0.001 0.000 0.259 2 S C -0.034 174.564 174.600 -0.003 0.000 1.118 2 S CA 0.002 58.201 58.200 -0.002 0.000 1.065 2 S CB 0.778 63.977 63.200 -0.002 0.000 1.121 2 S HN -0.154 8.155 8.310 -0.001 0.000 0.458 3 S N 5.252 120.950 115.700 -0.003 0.000 2.549 3 S HA 0.248 4.715 4.470 -0.004 0.000 0.286 3 S C 0.407 175.005 174.600 -0.004 0.000 1.314 3 S CA 0.304 58.502 58.200 -0.004 0.000 1.062 3 S CB 0.830 64.028 63.200 -0.003 0.000 0.865 3 S HN 0.185 8.493 8.310 -0.002 0.000 0.498 4 G N 2.447 111.244 108.800 -0.006 0.000 2.350 4 G HA2 -0.093 3.864 3.960 -0.006 0.000 0.276 4 G HA3 -0.093 3.864 3.960 -0.006 0.000 0.276 4 G C -1.869 173.026 174.900 -0.008 0.000 1.313 4 G CA -0.511 44.585 45.100 -0.006 0.000 0.903 4 G HN 0.032 8.319 8.290 -0.006 0.000 0.490 5 S N -0.379 115.316 115.700 -0.009 0.000 2.572 5 S HA 0.344 4.806 4.470 -0.013 0.000 0.274 5 S C -0.310 174.282 174.600 -0.013 0.000 1.150 5 S CA -0.274 57.918 58.200 -0.012 0.000 0.944 5 S CB 1.559 64.752 63.200 -0.011 0.000 1.071 5 S HN 0.070 8.375 8.310 -0.008 0.000 0.479 6 S N 2.819 118.510 115.700 -0.016 0.000 2.510 6 S HA 0.275 4.737 4.470 -0.014 0.000 0.230 6 S C 0.784 175.372 174.600 -0.020 0.000 1.066 6 S CA 0.623 58.813 58.200 -0.017 0.000 0.941 6 S CB 0.584 63.772 63.200 -0.019 0.000 0.829 6 S HN 0.584 8.883 8.310 -0.018 0.000 0.530 7 G N 1.588 110.373 108.800 -0.024 0.000 1.674 7 G HA2 -0.197 3.749 3.960 -0.023 0.000 0.192 7 G HA3 -0.197 3.749 3.960 -0.024 0.000 0.192 7 G C -2.749 172.130 174.900 -0.035 0.000 1.551 7 G CA -0.272 44.813 45.100 -0.026 0.000 1.320 7 G HN -0.124 8.151 8.290 -0.025 0.000 0.432 8 P HA 0.083 4.470 4.420 -0.055 0.000 0.274 8 P C -1.430 175.825 177.300 -0.076 0.000 1.260 8 P CA -0.347 62.720 63.100 -0.056 0.000 0.793 8 P CB 0.606 32.274 31.700 -0.054 0.000 1.048 9 A N -0.271 122.483 122.820 -0.109 0.000 2.320 9 A HA 0.124 4.372 4.320 -0.120 0.000 0.287 9 A C -1.087 176.373 177.584 -0.206 0.000 1.181 9 A CA -0.589 51.356 52.037 -0.154 0.000 0.831 9 A CB 0.771 19.659 19.000 -0.187 0.000 1.102 9 A HN 0.159 8.243 8.150 -0.110 0.000 0.513 10 R N 0.904 121.301 120.500 -0.172 0.000 2.604 10 R HA 0.314 4.559 4.340 -0.158 0.000 0.287 10 R C -1.409 174.789 176.300 -0.170 0.000 0.970 10 R CA -1.855 54.159 56.100 -0.143 0.000 0.946 10 R CB 2.064 32.337 30.300 -0.044 0.000 1.127 10 R HN 0.064 8.256 8.270 -0.131 0.000 0.473 11 F N 2.025 121.949 119.950 -0.045 0.000 2.556 11 F HA 0.014 4.642 4.527 -0.044 -0.127 0.344 11 F C 1.010 176.794 175.800 -0.028 0.000 1.255 11 F CA 0.876 58.849 58.000 -0.045 0.000 1.091 11 F CB -1.313 37.649 39.000 -0.064 0.000 1.325 11 F HN 0.403 8.764 8.300 0.101 0.000 0.627 12 I N -0.549 120.089 120.570 0.113 0.000 2.493 12 I HA -0.173 4.032 4.170 0.059 0.000 0.254 12 I C 0.295 176.465 176.117 0.088 0.000 1.160 12 I CA 1.684 63.028 61.300 0.074 0.000 1.445 12 I CB 0.190 38.213 38.000 0.038 0.000 1.086 12 I HN -0.411 7.833 8.210 0.057 0.000 0.433 13 E N 0.381 120.658 120.200 0.127 0.000 2.325 13 E HA 0.269 4.658 4.350 0.065 0.000 0.248 13 E C -1.475 175.180 176.600 0.091 0.000 0.912 13 E CA -1.414 55.042 56.400 0.093 0.000 0.782 13 E CB 1.504 31.251 29.700 0.078 0.000 1.264 13 E HN -0.687 7.757 8.360 0.181 0.024 0.417 14 D N 3.084 123.502 120.400 0.029 0.000 2.382 14 D HA -0.179 4.356 4.640 -0.175 0.000 0.240 14 D C -0.284 175.988 176.300 -0.048 0.000 1.146 14 D CA -0.191 53.767 54.000 -0.072 0.000 0.897 14 D CB 0.492 41.241 40.800 -0.085 0.000 1.197 14 D HN 0.115 8.504 8.370 0.032 0.000 0.432 15 V N -5.368 114.495 119.914 -0.085 0.000 2.872 15 V HA -0.213 3.926 4.120 0.031 0.000 0.307 15 V C 0.471 176.562 176.094 -0.006 0.000 1.072 15 V CA 0.518 62.815 62.300 -0.005 0.000 1.148 15 V CB 0.401 32.252 31.823 0.046 0.000 0.954 15 V HN -0.479 7.594 8.190 -0.195 0.000 0.490 16 K N 4.015 124.420 120.400 0.008 0.000 2.159 16 K HA 0.153 4.472 4.320 -0.002 0.000 0.266 16 K C -0.082 176.518 176.600 -0.000 0.000 0.975 16 K CA -1.545 54.743 56.287 0.002 0.000 0.865 16 K CB 0.645 33.147 32.500 0.003 0.000 1.087 16 K HN 0.313 8.574 8.250 0.018 0.000 0.446 17 N N 1.725 120.425 118.700 0.000 0.000 2.181 17 N HA -0.408 4.337 4.740 0.008 0.000 0.251 17 N C -0.610 174.895 175.510 -0.008 0.000 1.234 17 N CA 1.011 54.062 53.050 0.002 0.000 0.835 17 N CB 0.475 38.965 38.487 0.004 0.000 1.082 17 N HN 0.191 8.571 8.380 0.000 0.000 0.460 18 Q N 1.678 121.470 119.800 -0.014 0.000 2.345 18 Q HA 0.233 4.556 4.340 -0.028 0.000 0.268 18 Q C -1.869 174.120 176.000 -0.018 0.000 1.054 18 Q CA -0.653 55.132 55.803 -0.030 0.000 0.835 18 Q CB 4.308 33.006 28.738 -0.067 0.000 1.339 18 Q HN 0.064 8.331 8.270 -0.005 0.000 0.447 19 E N 4.460 124.649 120.200 -0.019 0.000 2.317 19 E HA 0.529 5.049 4.350 -0.005 -0.173 0.270 19 E C -1.914 174.679 176.600 -0.012 0.000 0.899 19 E CA -0.484 55.910 56.400 -0.010 0.000 0.814 19 E CB 1.698 31.395 29.700 -0.005 0.000 1.296 19 E HN 0.374 8.720 8.360 -0.024 0.000 0.404 20 A N 5.308 128.122 122.820 -0.010 0.000 2.588 20 A HA 0.506 4.822 4.320 -0.008 0.000 0.290 20 A C -2.780 174.803 177.584 -0.001 0.000 1.136 20 A CA -0.564 51.468 52.037 -0.009 0.000 0.681 20 A CB 3.544 22.534 19.000 -0.017 0.000 1.282 20 A HN 0.369 8.515 8.150 -0.006 0.000 0.421 21 R N -1.854 118.646 120.500 0.000 0.000 2.596 21 R HA 0.615 5.108 4.340 0.007 -0.149 0.267 21 R C 0.137 176.442 176.300 0.007 0.000 1.026 21 R CA -1.614 54.489 56.100 0.005 0.000 1.087 21 R CB 1.737 32.040 30.300 0.005 0.000 1.132 21 R HN 0.195 8.464 8.270 -0.002 0.000 0.531 22 E N 0.506 120.713 120.200 0.011 0.000 2.437 22 E HA -0.520 3.983 4.350 0.016 -0.144 0.263 22 E C 0.795 177.402 176.600 0.012 0.000 1.030 22 E CA 1.764 58.172 56.400 0.014 0.000 0.934 22 E CB 0.124 29.833 29.700 0.015 0.000 0.943 22 E HN -0.351 8.016 8.360 0.012 0.000 0.444 23 G N 2.692 111.500 108.800 0.013 0.000 2.299 23 G HA2 -0.392 3.576 3.960 0.014 0.000 0.237 23 G HA3 -0.392 3.574 3.960 0.011 0.000 0.237 23 G C -0.568 174.341 174.900 0.015 0.000 1.027 23 G CA 0.053 45.161 45.100 0.013 0.000 0.619 23 G HN 0.601 8.785 8.290 0.015 0.116 0.513 24 A N 1.321 124.147 122.820 0.010 0.000 2.262 24 A HA 0.114 4.440 4.320 0.011 0.000 0.273 24 A C -1.975 175.613 177.584 0.007 0.000 1.202 24 A CA 0.195 52.236 52.037 0.007 0.000 0.811 24 A CB 1.051 20.050 19.000 -0.002 0.000 1.159 24 A HN -0.473 7.575 8.150 0.008 0.107 0.505 25 T N -0.371 114.180 114.554 -0.005 0.000 3.064 25 T HA 0.366 4.916 4.350 -0.034 -0.221 0.367 25 T C -1.244 173.412 174.700 -0.073 0.000 1.202 25 T CA -1.237 60.845 62.100 -0.030 0.000 1.133 25 T CB 0.915 69.785 68.868 0.003 0.000 1.074 25 T HN -0.020 8.216 8.240 -0.007 0.000 0.519 26 A N 6.409 129.173 122.820 -0.093 0.000 2.450 26 A HA 0.035 4.295 4.320 -0.100 0.000 0.255 26 A C -2.335 175.132 177.584 -0.195 0.000 1.096 26 A CA 0.167 52.128 52.037 -0.128 0.000 0.778 26 A CB 0.788 19.708 19.000 -0.133 0.000 1.031 26 A HN 0.456 8.560 8.150 -0.077 0.000 0.494 27 V N 2.436 122.241 119.914 -0.183 0.000 2.841 27 V HA 0.615 4.794 4.120 -0.320 -0.251 0.310 27 V C -1.764 174.215 176.094 -0.192 0.000 1.090 27 V CA -2.128 60.034 62.300 -0.230 0.000 0.930 27 V CB 3.588 35.303 31.823 -0.181 0.000 1.014 27 V HN -0.082 8.025 8.190 -0.137 0.000 0.425 28 L N 6.748 127.822 121.223 -0.247 0.000 2.280 28 L HA 0.321 4.629 4.340 -0.053 0.000 0.287 28 L C -1.140 175.740 176.870 0.016 0.000 1.023 28 L CA -0.799 53.987 54.840 -0.090 0.000 0.819 28 L CB 0.916 42.975 42.059 0.001 0.000 1.212 28 L HN -0.198 7.790 8.230 -0.404 0.000 0.420 29 Q N 3.567 123.398 119.800 0.053 0.000 2.340 29 Q HA 0.677 5.286 4.340 0.117 -0.199 0.259 29 Q C -0.046 176.036 176.000 0.137 0.000 0.964 29 Q CA -0.625 55.235 55.803 0.094 0.000 0.900 29 Q CB 1.455 30.221 28.738 0.046 0.000 1.228 29 Q HN 0.464 8.750 8.270 0.026 0.000 0.449 30 C N 2.121 121.546 119.300 0.208 0.000 3.028 30 C HA 0.700 5.244 4.460 0.140 0.000 0.338 30 C C -1.623 173.488 174.990 0.202 0.000 1.366 30 C CA -3.433 55.705 59.018 0.199 0.000 1.610 30 C CB 4.468 32.338 27.740 0.216 0.000 2.063 30 C HN 0.293 8.680 8.230 0.260 0.000 0.463 31 E N -0.934 119.393 120.200 0.211 0.000 2.314 31 E HA 0.608 5.177 4.350 0.121 -0.146 0.272 31 E C -1.674 174.998 176.600 0.119 0.000 0.884 31 E CA -1.312 55.172 56.400 0.141 0.000 0.753 31 E CB 4.156 33.910 29.700 0.089 0.000 1.213 31 E HN -0.165 8.342 8.360 0.244 0.000 0.432 32 L N 3.130 124.352 121.223 -0.002 0.000 2.322 32 L HA 0.427 4.765 4.340 -0.197 -0.116 0.269 32 L C -0.057 176.760 176.870 -0.089 0.000 1.012 32 L CA -1.472 53.281 54.840 -0.146 0.000 0.815 32 L CB 2.272 44.167 42.059 -0.273 0.000 1.295 32 L HN 0.732 8.859 8.230 0.008 0.108 0.438 33 S N 1.269 116.904 115.700 -0.110 0.000 2.419 33 S HA -0.258 4.188 4.470 -0.039 0.000 0.233 33 S C -1.193 173.371 174.600 -0.060 0.000 1.016 33 S CA 2.319 60.479 58.200 -0.066 0.000 0.974 33 S CB 0.181 63.342 63.200 -0.066 0.000 0.786 33 S HN 0.649 8.761 8.310 -0.165 0.099 0.492 34 K N -2.426 117.925 120.400 -0.082 0.000 2.578 34 K HA 0.098 4.391 4.320 -0.044 0.000 0.269 34 K C -2.000 174.557 176.600 -0.072 0.000 0.941 34 K CA -1.094 55.156 56.287 -0.062 0.000 0.847 34 K CB 2.341 34.809 32.500 -0.053 0.000 1.397 34 K HN -0.743 7.409 8.250 -0.119 0.027 0.422 35 A N 2.838 125.630 122.820 -0.047 0.000 2.581 35 A HA -0.192 4.297 4.320 -0.038 -0.191 0.257 35 A C -0.395 177.156 177.584 -0.055 0.000 1.022 35 A CA 1.396 53.409 52.037 -0.041 0.000 0.812 35 A CB -0.624 18.363 19.000 -0.021 0.000 0.918 35 A HN 0.322 8.451 8.150 -0.035 0.000 0.516 36 A N 5.026 127.804 122.820 -0.070 0.000 2.589 36 A HA 0.282 4.567 4.320 -0.057 0.000 0.296 36 A C -3.131 174.412 177.584 -0.069 0.000 1.062 36 A CA -1.695 50.294 52.037 -0.080 0.000 0.686 36 A CB 1.668 20.593 19.000 -0.125 0.000 1.282 36 A HN 0.051 8.160 8.150 -0.067 0.000 0.404 37 P HA 0.222 4.646 4.420 0.006 0.000 0.271 37 P C -1.165 176.112 177.300 -0.037 0.000 1.216 37 P CA -0.194 62.895 63.100 -0.019 0.000 0.776 37 P CB 0.623 32.319 31.700 -0.008 0.000 0.881 38 V N -5.784 114.128 119.914 -0.003 0.000 3.119 38 V HA 0.777 5.003 4.120 -0.053 -0.137 0.311 38 V C -1.232 174.860 176.094 -0.003 0.000 1.259 38 V CA -3.079 59.203 62.300 -0.031 0.000 1.067 38 V CB 4.190 35.981 31.823 -0.053 0.000 1.123 38 V HN -0.096 8.117 8.190 0.039 0.000 0.463 39 E N -0.199 119.951 120.200 -0.083 0.000 2.428 39 E HA 0.270 4.694 4.350 0.123 0.000 0.307 39 E C -1.716 174.842 176.600 -0.071 0.000 0.902 39 E CA -0.532 55.869 56.400 0.001 0.000 0.799 39 E CB 3.040 32.751 29.700 0.017 0.000 1.351 39 E HN -0.236 8.013 8.360 -0.185 0.000 0.392 40 W N 5.151 126.460 121.300 0.014 0.000 2.315 40 W HA 0.235 5.066 4.660 0.011 -0.165 0.316 40 W C -0.662 175.833 176.519 -0.039 0.000 1.211 40 W CA -0.450 56.892 57.345 -0.004 0.000 1.201 40 W CB 1.034 30.485 29.460 -0.015 0.000 1.184 40 W HN 0.669 9.138 8.180 0.483 0.000 0.544 41 R N -0.779 119.809 120.500 0.146 0.000 2.604 41 R HA 0.741 5.177 4.340 -0.002 -0.097 0.281 41 R C -1.763 174.492 176.300 -0.076 0.000 1.020 41 R CA -1.422 54.688 56.100 0.016 0.000 0.899 41 R CB 4.089 34.384 30.300 -0.008 0.000 1.205 41 R HN 1.008 9.255 8.270 0.153 0.115 0.450 42 K N 5.896 126.166 120.400 -0.217 0.000 2.244 42 K HA 0.229 4.427 4.320 -0.460 -0.153 0.263 42 K C 0.350 176.820 176.600 -0.218 0.000 1.103 42 K CA -1.102 54.944 56.287 -0.403 0.000 0.966 42 K CB 0.453 32.549 32.500 -0.672 0.000 1.429 42 K HN 0.063 8.205 8.250 -0.179 0.000 0.434 43 G N 7.940 116.652 108.800 -0.147 0.000 4.766 43 G HA2 -0.444 3.473 3.960 -0.071 0.000 0.314 43 G HA3 -0.444 3.460 3.960 -0.092 0.000 0.314 43 G C -0.581 174.280 174.900 -0.064 0.000 1.427 43 G CA 1.405 46.451 45.100 -0.090 0.000 1.024 43 G HN 0.263 8.471 8.290 -0.137 0.000 0.754 44 S N 3.514 119.178 115.700 -0.059 0.000 2.843 44 S HA 0.175 4.624 4.470 -0.034 0.000 0.249 44 S C -1.711 172.869 174.600 -0.034 0.000 1.047 44 S CA -1.033 57.143 58.200 -0.039 0.000 1.042 44 S CB 0.020 63.203 63.200 -0.029 0.000 0.936 44 S HN -0.240 8.028 8.310 -0.070 0.000 0.531 45 E N 0.327 120.499 120.200 -0.047 0.000 2.246 45 E HA 0.251 4.592 4.350 -0.015 0.000 0.266 45 E C -1.752 174.832 176.600 -0.027 0.000 0.880 45 E CA -1.448 54.933 56.400 -0.031 0.000 0.762 45 E CB 2.499 32.178 29.700 -0.035 0.000 1.180 45 E HN -0.892 7.427 8.360 -0.068 0.000 0.416 46 T N 6.532 121.086 114.554 -0.000 0.000 2.749 46 T HA -0.024 4.334 4.350 0.014 0.000 0.295 46 T C -0.220 174.500 174.700 0.033 0.000 0.936 46 T CA 0.727 62.838 62.100 0.017 0.000 1.060 46 T CB 0.587 69.471 68.868 0.026 0.000 0.904 46 T HN 0.193 8.437 8.240 0.006 0.000 0.500 47 L N 6.692 127.932 121.223 0.027 0.000 2.334 47 L HA 0.189 4.574 4.340 0.075 0.000 0.275 47 L C -0.703 176.218 176.870 0.085 0.000 1.036 47 L CA -0.748 54.104 54.840 0.020 0.000 0.807 47 L CB 0.901 42.825 42.059 -0.226 0.000 1.231 47 L HN 0.245 8.496 8.230 0.036 0.000 0.438 48 R N 0.355 120.937 120.500 0.137 0.000 2.502 48 R HA 0.160 4.578 4.340 0.130 0.000 0.300 48 R C -0.290 176.108 176.300 0.164 0.000 0.984 48 R CA -1.610 54.571 56.100 0.135 0.000 0.882 48 R CB 2.272 32.636 30.300 0.107 0.000 1.180 48 R HN 0.281 8.664 8.270 0.188 0.000 0.444 49 G N 1.274 110.158 108.800 0.140 0.000 2.134 49 G HA2 -0.312 3.926 3.960 0.157 0.000 0.246 49 G HA3 -0.312 3.708 3.960 0.099 0.000 0.246 49 G C -1.205 173.766 174.900 0.117 0.000 1.024 49 G CA 0.736 45.914 45.100 0.130 0.000 0.895 49 G HN 0.367 8.734 8.290 0.128 0.000 0.420 50 G N 3.685 112.554 108.800 0.116 0.000 3.385 50 G HA2 0.100 4.099 3.960 0.065 0.000 0.179 50 G HA3 0.100 4.102 3.960 0.069 0.000 0.179 50 G C -0.878 174.052 174.900 0.051 0.000 1.433 50 G CA 0.852 45.996 45.100 0.073 0.000 1.086 50 G HN -0.197 8.176 8.290 0.138 0.000 0.763 51 D N 0.704 121.115 120.400 0.019 0.000 2.615 51 D HA -0.017 4.643 4.640 0.034 0.000 0.259 51 D C 0.887 177.220 176.300 0.054 0.000 0.999 51 D CA 1.200 55.210 54.000 0.018 0.000 0.938 51 D CB 0.040 40.831 40.800 -0.015 0.000 1.121 51 D HN 0.116 8.482 8.370 -0.006 0.000 0.487 52 R N -0.357 120.095 120.500 -0.079 0.000 2.057 52 R HA -0.093 4.283 4.340 0.060 0.000 0.224 52 R C -1.035 175.140 176.300 -0.208 0.000 1.136 52 R CA 1.698 57.700 56.100 -0.162 0.000 0.968 52 R CB 0.382 30.392 30.300 -0.484 0.000 0.863 52 R HN 0.071 8.251 8.270 -0.149 0.000 0.433 53 Y N -1.986 118.299 120.300 -0.026 0.000 2.486 53 Y HA 0.454 5.116 4.550 -0.217 -0.242 0.348 53 Y C -0.551 175.282 175.900 -0.112 0.000 1.000 53 Y CA -2.064 55.965 58.100 -0.119 0.000 1.253 53 Y CB -1.125 37.292 38.460 -0.071 0.000 1.140 53 Y HN -0.366 7.694 8.280 -0.367 0.000 0.526 54 S N 4.079 119.738 115.700 -0.068 0.000 2.835 54 S HA 0.211 4.707 4.470 0.044 0.000 0.286 54 S C -0.969 173.587 174.600 -0.073 0.000 1.194 54 S CA -1.371 56.811 58.200 -0.030 0.000 1.031 54 S CB -0.413 62.788 63.200 0.001 0.000 1.216 54 S HN 0.011 8.191 8.310 -0.217 0.000 0.502 55 L N 7.056 128.256 121.223 -0.038 0.000 2.319 55 L HA 0.381 4.850 4.340 -0.156 -0.223 0.280 55 L C -0.186 176.686 176.870 0.004 0.000 1.099 55 L CA 0.147 54.954 54.840 -0.056 0.000 0.828 55 L CB 0.495 42.557 42.059 0.006 0.000 1.150 55 L HN -0.191 8.046 8.230 0.012 0.000 0.442 56 R N 6.160 126.662 120.500 0.004 0.000 2.518 56 R HA 0.260 4.625 4.340 0.042 0.000 0.296 56 R C -2.045 174.292 176.300 0.061 0.000 1.080 56 R CA -0.456 55.663 56.100 0.032 0.000 0.922 56 R CB 2.389 32.698 30.300 0.015 0.000 1.184 56 R HN 0.655 8.801 8.270 -0.029 0.106 0.445 57 Q N 6.098 125.945 119.800 0.078 0.000 2.348 57 Q HA 0.213 4.791 4.340 0.104 -0.175 0.265 57 Q C -0.679 175.357 176.000 0.061 0.000 0.998 57 Q CA -0.772 55.086 55.803 0.091 0.000 0.831 57 Q CB 2.061 30.866 28.738 0.113 0.000 1.251 57 Q HN 0.081 8.394 8.270 0.071 0.000 0.456 58 D N 8.947 129.379 120.400 0.054 0.000 3.168 58 D HA 0.077 4.738 4.640 0.034 0.000 0.255 58 D C -0.224 176.096 176.300 0.032 0.000 1.314 58 D CA -1.579 52.443 54.000 0.038 0.000 0.900 58 D CB -0.444 40.376 40.800 0.033 0.000 1.072 58 D HN 0.012 8.420 8.370 0.063 0.000 0.487 59 G N 1.227 110.045 108.800 0.031 0.000 3.692 59 G HA2 -0.361 3.607 3.960 0.014 0.000 0.265 59 G HA3 -0.361 3.607 3.960 0.014 0.000 0.265 59 G C 0.454 175.362 174.900 0.013 0.000 1.733 59 G CA 1.012 46.123 45.100 0.018 0.000 1.144 59 G HN -0.520 7.712 8.290 0.037 0.080 0.602 60 T N 2.109 116.670 114.554 0.012 0.000 3.044 60 T HA -0.034 4.303 4.350 -0.022 0.000 0.250 60 T C -0.519 174.199 174.700 0.030 0.000 1.081 60 T CA -0.033 62.067 62.100 0.000 0.000 1.040 60 T CB 0.807 69.669 68.868 -0.008 0.000 0.962 60 T HN -0.119 8.130 8.240 0.015 0.000 0.506 61 R N 1.257 121.790 120.500 0.055 0.000 2.346 61 R HA 0.460 5.014 4.340 0.105 -0.151 0.311 61 R C -1.184 175.193 176.300 0.128 0.000 0.983 61 R CA -0.618 55.536 56.100 0.090 0.000 0.880 61 R CB 2.292 32.635 30.300 0.071 0.000 1.100 61 R HN -0.654 7.596 8.270 0.045 0.046 0.453 62 C N 1.714 121.137 119.300 0.204 0.000 2.454 62 C HA 0.291 4.891 4.460 0.234 0.000 0.336 62 C C -1.268 173.883 174.990 0.269 0.000 1.189 62 C CA -1.610 57.588 59.018 0.300 0.000 1.877 62 C CB 3.470 31.508 27.740 0.497 0.000 2.348 62 C HN 0.203 8.564 8.230 0.220 0.000 0.508 63 E N 2.386 122.684 120.200 0.162 0.000 2.287 63 E HA 0.376 4.906 4.350 -0.043 -0.206 0.274 63 E C -2.307 174.120 176.600 -0.289 0.000 0.896 63 E CA -1.046 55.328 56.400 -0.044 0.000 0.788 63 E CB 3.788 33.471 29.700 -0.029 0.000 1.244 63 E HN 0.312 8.779 8.360 0.179 0.000 0.408 64 L N 7.935 128.772 121.223 -0.643 0.000 2.337 64 L HA 0.428 4.397 4.340 -0.617 0.000 0.269 64 L C -2.173 174.369 176.870 -0.547 0.000 1.018 64 L CA -0.922 53.411 54.840 -0.845 0.000 0.876 64 L CB 1.881 42.861 42.059 -1.799 0.000 1.236 64 L HN -0.078 7.775 8.230 -0.627 0.000 0.436 65 Q N 5.453 125.035 119.800 -0.364 0.000 2.260 65 Q HA 0.371 4.674 4.340 -0.303 -0.145 0.238 65 Q C -0.822 174.993 176.000 -0.308 0.000 0.948 65 Q CA -0.957 54.650 55.803 -0.327 0.000 0.895 65 Q CB 2.573 31.118 28.738 -0.322 0.000 1.218 65 Q HN -0.208 7.873 8.270 -0.315 0.000 0.470 66 I N -0.339 120.059 120.570 -0.285 0.000 2.493 66 I HA 0.200 4.316 4.170 -0.091 0.000 0.279 66 I C -1.451 174.552 176.117 -0.191 0.000 1.045 66 I CA -1.105 60.100 61.300 -0.158 0.000 1.106 66 I CB 1.114 39.108 38.000 -0.010 0.000 1.216 66 I HN -0.095 7.953 8.210 -0.270 0.000 0.459 67 H N 8.269 127.306 119.070 -0.055 0.000 2.899 67 H HA -0.040 4.489 4.556 -0.046 0.000 0.303 67 H C 0.778 176.069 175.328 -0.063 0.000 1.042 67 H CA 0.214 56.226 56.048 -0.061 0.000 1.479 67 H CB -0.352 29.367 29.762 -0.072 0.000 1.493 67 H HN -0.004 7.934 8.280 -0.397 0.103 0.534 68 G N 3.253 112.098 108.800 0.076 0.000 2.799 68 G HA2 -0.343 3.634 3.960 0.029 0.000 0.271 68 G HA3 -0.343 3.631 3.960 0.023 0.000 0.271 68 G C -1.054 173.859 174.900 0.022 0.000 1.067 68 G CA -0.198 44.921 45.100 0.033 0.000 1.251 68 G HN 0.255 8.600 8.290 0.091 0.000 0.560 69 L N 1.729 122.965 121.223 0.022 0.000 2.418 69 L HA -0.025 4.336 4.340 0.035 0.000 0.274 69 L C -0.888 175.999 176.870 0.028 0.000 1.135 69 L CA 0.133 54.988 54.840 0.025 0.000 0.870 69 L CB 0.729 42.795 42.059 0.013 0.000 1.154 69 L HN -0.402 7.840 8.230 0.021 0.000 0.462 70 S N 3.591 119.315 115.700 0.040 0.000 2.500 70 S HA 0.364 5.056 4.470 0.027 -0.206 0.301 70 S C 0.657 175.282 174.600 0.042 0.000 1.092 70 S CA -1.716 56.505 58.200 0.035 0.000 1.030 70 S CB 2.164 65.383 63.200 0.033 0.000 1.031 70 S HN 0.083 8.426 8.310 0.055 0.000 0.483 71 V N 6.539 126.473 119.914 0.033 0.000 2.357 71 V HA -0.555 3.585 4.120 0.034 0.000 0.257 71 V C 1.613 177.731 176.094 0.040 0.000 1.082 71 V CA 4.331 66.651 62.300 0.033 0.000 1.078 71 V CB -0.102 31.735 31.823 0.024 0.000 0.663 71 V HN 0.750 9.180 8.190 0.027 -0.223 0.455 72 A N -1.519 121.324 122.820 0.039 0.000 1.877 72 A HA -0.380 3.960 4.320 0.033 0.000 0.216 72 A C 1.271 178.890 177.584 0.059 0.000 1.186 72 A CA 2.719 54.780 52.037 0.040 0.000 0.620 72 A CB -0.868 18.152 19.000 0.035 0.000 0.822 72 A HN 0.110 8.254 8.150 0.035 0.028 0.443 73 D N -3.511 116.939 120.400 0.083 0.000 2.191 73 D HA -0.280 4.444 4.640 0.140 0.000 0.195 73 D C 0.306 176.698 176.300 0.153 0.000 1.003 73 D CA 2.249 56.333 54.000 0.139 0.000 0.867 73 D CB -0.215 40.687 40.800 0.171 0.000 0.926 73 D HN -0.051 8.272 8.370 0.073 0.091 0.450 74 T N 0.254 114.877 114.554 0.115 0.000 2.718 74 T HA -0.477 4.118 4.350 0.137 -0.163 0.265 74 T C -0.216 174.540 174.700 0.093 0.000 1.014 74 T CA 3.068 65.233 62.100 0.108 0.000 1.172 74 T CB -0.043 68.863 68.868 0.064 0.000 1.007 74 T HN -0.762 7.418 8.240 0.090 0.114 0.500 75 G N 5.150 114.026 108.800 0.127 0.000 2.450 75 G HA2 0.093 4.068 3.960 0.026 0.000 0.273 75 G HA3 0.093 4.033 3.960 -0.032 0.000 0.273 75 G C -3.520 171.433 174.900 0.088 0.000 1.221 75 G CA 0.240 45.369 45.100 0.047 0.000 0.900 75 G HN -0.585 7.822 8.290 0.194 0.000 0.483 76 E N 1.209 121.406 120.200 -0.004 0.000 2.235 76 E HA 0.629 5.229 4.350 0.154 -0.157 0.252 76 E C -1.671 174.930 176.600 0.002 0.000 0.886 76 E CA -1.414 55.019 56.400 0.055 0.000 0.767 76 E CB 2.047 31.755 29.700 0.014 0.000 1.205 76 E HN 0.013 8.312 8.360 -0.101 0.000 0.421 77 Y N 4.607 124.918 120.300 0.020 0.000 2.301 77 Y HA 0.192 4.900 4.550 0.032 -0.138 0.325 77 Y C -0.143 175.774 175.900 0.029 0.000 1.203 77 Y CA -0.398 57.730 58.100 0.048 0.000 1.255 77 Y CB 1.654 40.176 38.460 0.103 0.000 1.232 77 Y HN -0.288 8.314 8.280 0.537 0.000 0.501 78 S N 0.313 116.096 115.700 0.140 0.000 2.677 78 S HA 0.605 5.234 4.470 -0.066 -0.199 0.283 78 S C -1.428 173.092 174.600 -0.133 0.000 1.159 78 S CA -0.340 57.844 58.200 -0.025 0.000 1.001 78 S CB 2.371 65.539 63.200 -0.053 0.000 1.032 78 S HN 0.974 9.270 8.310 0.156 0.107 0.487 79 C N 7.929 126.974 119.300 -0.426 0.000 2.225 79 C HA 0.288 4.551 4.460 -0.641 -0.187 0.328 79 C C -1.391 173.382 174.990 -0.362 0.000 1.187 79 C CA -2.097 56.474 59.018 -0.745 0.000 1.665 79 C CB 0.073 26.796 27.740 -1.695 0.000 2.253 79 C HN 1.061 8.913 8.230 -0.466 0.098 0.497 80 V N 10.047 129.856 119.914 -0.175 0.000 2.408 80 V HA 0.054 4.195 4.120 0.036 0.000 0.267 80 V C -0.834 175.283 176.094 0.038 0.000 1.047 80 V CA 0.820 63.110 62.300 -0.016 0.000 0.937 80 V CB -0.183 31.622 31.823 -0.030 0.000 0.999 80 V HN 0.876 8.852 8.190 -0.198 0.095 0.472 81 C N 8.782 128.170 119.300 0.147 0.000 2.294 81 C HA 0.315 4.853 4.460 -0.089 -0.131 0.319 81 C C 0.080 175.007 174.990 -0.106 0.000 1.164 81 C CA -2.177 56.790 59.018 -0.084 0.000 1.497 81 C CB 0.228 27.621 27.740 -0.580 0.000 2.061 81 C HN 0.406 8.720 8.230 0.311 0.103 0.438 82 G N 7.142 115.895 108.800 -0.078 0.000 3.024 82 G HA2 -0.508 3.423 3.960 -0.049 0.000 0.339 82 G HA3 -0.508 3.402 3.960 -0.083 0.000 0.339 82 G C 0.357 175.235 174.900 -0.038 0.000 1.200 82 G CA 2.084 47.146 45.100 -0.063 0.000 0.968 82 G HN 0.345 8.595 8.290 -0.067 0.000 0.593 83 Q N 4.053 123.829 119.800 -0.040 0.000 2.423 83 Q HA 0.186 4.518 4.340 -0.013 0.000 0.231 83 Q C 0.567 176.572 176.000 0.008 0.000 0.894 83 Q CA 0.330 56.123 55.803 -0.017 0.000 0.938 83 Q CB 1.475 30.200 28.738 -0.021 0.000 1.079 83 Q HN 0.129 8.360 8.270 -0.064 0.000 0.552 84 E N -1.118 119.094 120.200 0.019 0.000 2.342 84 E HA 0.141 4.539 4.350 0.080 0.000 0.257 84 E C -1.281 175.448 176.600 0.215 0.000 1.150 84 E CA -0.742 55.725 56.400 0.111 0.000 0.926 84 E CB 1.737 31.524 29.700 0.146 0.000 1.074 84 E HN -0.463 7.879 8.360 -0.030 0.000 0.449 85 R N 0.286 120.913 120.500 0.213 0.000 2.560 85 R HA 0.525 5.157 4.340 0.152 -0.200 0.267 85 R C -1.482 174.698 176.300 -0.200 0.000 1.150 85 R CA -0.777 55.351 56.100 0.046 0.000 0.997 85 R CB 2.597 32.889 30.300 -0.012 0.000 1.250 85 R HN 0.195 8.568 8.270 0.172 0.000 0.433 86 T N 4.689 118.880 114.554 -0.606 0.000 2.925 86 T HA 0.389 4.531 4.350 -0.347 0.000 0.285 86 T C -1.691 172.795 174.700 -0.357 0.000 1.021 86 T CA -2.203 59.556 62.100 -0.569 0.000 1.042 86 T CB 1.979 70.284 68.868 -0.938 0.000 1.037 86 T HN 0.532 8.259 8.240 -0.854 0.000 0.481 87 S N 4.614 120.195 115.700 -0.198 0.000 2.588 87 S HA 0.917 5.524 4.470 -0.061 -0.174 0.275 87 S C -1.989 172.592 174.600 -0.032 0.000 1.130 87 S CA -1.726 56.424 58.200 -0.083 0.000 0.855 87 S CB 3.658 66.826 63.200 -0.054 0.000 1.116 87 S HN 0.034 8.235 8.310 -0.182 0.000 0.472 88 A N -0.863 121.979 122.820 0.036 0.000 2.529 88 A HA 0.372 4.702 4.320 0.017 0.000 0.296 88 A C -2.933 174.698 177.584 0.079 0.000 1.205 88 A CA -0.309 51.754 52.037 0.044 0.000 0.671 88 A CB 2.710 21.735 19.000 0.041 0.000 1.301 88 A HN 0.576 8.772 8.150 0.078 0.000 0.450 89 T N 0.433 115.024 114.554 0.061 0.000 2.840 89 T HA 0.294 4.851 4.350 0.106 -0.143 0.287 89 T C -1.592 173.147 174.700 0.065 0.000 0.991 89 T CA -0.651 61.492 62.100 0.073 0.000 0.964 89 T CB 1.201 70.094 68.868 0.043 0.000 0.954 89 T HN -0.109 8.155 8.240 0.039 0.000 0.438 90 L N 9.335 130.620 121.223 0.103 0.000 2.262 90 L HA 0.522 5.053 4.340 0.015 -0.182 0.288 90 L C -2.094 174.814 176.870 0.063 0.000 1.035 90 L CA -1.468 53.409 54.840 0.061 0.000 0.820 90 L CB 1.591 43.681 42.059 0.050 0.000 1.204 90 L HN 0.222 8.554 8.230 0.170 0.000 0.424 91 T N 9.974 124.548 114.554 0.033 0.000 2.753 91 T HA 0.140 4.513 4.350 0.039 0.000 0.297 91 T C -1.624 173.090 174.700 0.022 0.000 0.981 91 T CA 0.487 62.605 62.100 0.029 0.000 0.956 91 T CB 0.450 69.329 68.868 0.019 0.000 0.936 91 T HN 0.532 8.783 8.240 0.018 0.000 0.463 92 V N 8.299 128.231 119.914 0.030 0.000 2.333 92 V HA 0.573 4.943 4.120 0.016 -0.240 0.274 92 V C -0.232 175.874 176.094 0.020 0.000 1.028 92 V CA -0.999 61.316 62.300 0.024 0.000 0.851 92 V CB 0.486 32.330 31.823 0.035 0.000 1.000 92 V HN 0.011 8.224 8.190 0.039 0.000 0.456 93 R N 7.631 128.139 120.500 0.013 0.000 2.349 93 R HA 0.273 4.620 4.340 0.012 0.000 0.299 93 R C -1.008 175.299 176.300 0.012 0.000 1.027 93 R CA -2.236 53.870 56.100 0.011 0.000 0.958 93 R CB 1.106 31.410 30.300 0.006 0.000 1.047 93 R HN 0.163 8.439 8.270 0.010 0.000 0.468 94 A N 3.538 126.366 122.820 0.012 0.000 2.536 94 A HA -0.143 4.377 4.320 0.015 -0.191 0.234 94 A C 0.194 177.786 177.584 0.013 0.000 1.076 94 A CA 0.311 52.356 52.037 0.013 0.000 0.769 94 A CB 0.441 19.449 19.000 0.014 0.000 1.020 94 A HN 0.295 8.452 8.150 0.012 0.000 0.508 95 L N 0.687 121.918 121.223 0.015 0.000 2.499 95 L HA -0.064 4.284 4.340 0.013 0.000 0.281 95 L C -0.776 176.105 176.870 0.018 0.000 1.234 95 L CA -0.790 54.059 54.840 0.015 0.000 0.839 95 L CB -0.639 41.429 42.059 0.016 0.000 1.104 95 L HN 0.238 8.477 8.230 0.015 0.000 0.500 96 P HA 0.009 4.441 4.420 0.020 0.000 0.270 96 P C -1.316 176.007 177.300 0.039 0.000 1.242 96 P CA -0.221 62.894 63.100 0.025 0.000 0.768 96 P CB -0.215 31.499 31.700 0.022 0.000 0.820 97 A N 4.352 127.203 122.820 0.051 0.000 2.451 97 A HA -0.000 4.357 4.320 0.062 0.000 0.266 97 A C 0.118 177.774 177.584 0.119 0.000 1.119 97 A CA -0.286 51.798 52.037 0.078 0.000 0.786 97 A CB 0.436 19.491 19.000 0.092 0.000 1.061 97 A HN 0.131 8.305 8.150 0.041 0.000 0.503 98 R N 2.833 123.390 120.500 0.095 0.000 2.583 98 R HA -0.164 4.234 4.340 0.096 0.000 0.274 98 R C -1.680 174.723 176.300 0.172 0.000 0.998 98 R CA 0.478 56.637 56.100 0.097 0.000 1.081 98 R CB 0.166 30.490 30.300 0.040 0.000 0.940 98 R HN 0.265 8.575 8.270 0.067 0.000 0.413 99 F N 5.723 125.673 119.950 0.000 0.000 2.722 99 F HA 0.110 4.637 4.527 0.000 0.000 0.336 99 F C -1.277 174.523 175.800 0.000 0.000 1.216 99 F CA -0.518 57.483 58.000 0.000 0.000 1.065 99 F CB 2.279 41.280 39.000 0.001 0.000 1.325 99 F HN -0.076 8.334 8.300 0.182 0.000 0.524 100 T N 6.758 121.258 114.554 -0.089 0.000 2.737 100 T HA 0.065 4.440 4.350 0.042 0.000 0.296 100 T C -0.342 174.420 174.700 0.103 0.000 0.922 100 T CA 0.143 62.239 62.100 -0.006 0.000 1.079 100 T CB -0.021 68.796 68.868 -0.085 0.000 0.892 100 T HN 0.009 8.018 8.240 -0.385 0.000 0.514 101 Q N 7.789 127.672 119.800 0.138 0.000 2.607 101 Q HA 0.176 4.617 4.340 0.169 0.000 0.247 101 Q C -1.107 174.937 176.000 0.073 0.000 1.033 101 Q CA -1.470 54.418 55.803 0.142 0.000 0.769 101 Q CB 0.879 29.707 28.738 0.150 0.000 1.169 101 Q HN 0.253 8.587 8.270 0.108 0.000 0.508 102 D N 2.842 123.274 120.400 0.053 0.000 2.662 102 D HA -0.275 4.380 4.640 0.025 0.000 0.233 102 D C -0.939 175.380 176.300 0.031 0.000 1.129 102 D CA 0.926 54.945 54.000 0.032 0.000 0.851 102 D CB 0.320 41.134 40.800 0.024 0.000 1.152 102 D HN 0.147 8.551 8.370 0.056 0.000 0.507 103 L N -1.343 119.895 121.223 0.024 0.000 2.643 103 L HA 0.169 4.520 4.340 0.019 0.000 0.256 103 L C -1.705 175.174 176.870 0.015 0.000 0.931 103 L CA -0.651 54.201 54.840 0.020 0.000 0.895 103 L CB 2.311 44.384 42.059 0.023 0.000 1.430 103 L HN -0.324 7.919 8.230 0.021 0.000 0.419 104 K N 3.014 123.421 120.400 0.012 0.000 2.637 104 K HA 0.384 4.710 4.320 0.009 0.000 0.248 104 K C 0.015 176.620 176.600 0.008 0.000 0.971 104 K CA -0.463 55.830 56.287 0.009 0.000 0.858 104 K CB 1.084 33.589 32.500 0.008 0.000 1.170 104 K HN 0.168 8.425 8.250 0.012 0.000 0.443 105 S N 1.971 117.675 115.700 0.007 0.000 2.537 105 S HA -0.125 4.348 4.470 0.006 0.000 0.280 105 S C 0.040 174.643 174.600 0.005 0.000 1.335 105 S CA 0.557 58.760 58.200 0.006 0.000 1.025 105 S CB 0.618 63.822 63.200 0.005 0.000 0.836 105 S HN 0.127 8.442 8.310 0.008 0.000 0.523 106 G N 0.916 109.719 108.800 0.004 0.000 2.753 106 G HA2 0.374 4.337 3.960 0.004 0.000 0.285 106 G HA3 0.374 4.336 3.960 0.004 0.000 0.285 106 G C -1.659 173.243 174.900 0.003 0.000 1.344 106 G CA -1.702 43.400 45.100 0.004 0.000 1.050 106 G HN 0.103 8.395 8.290 0.004 0.000 0.532 107 P HA -0.013 4.409 4.420 0.002 0.000 0.239 107 P C -0.810 176.491 177.300 0.002 0.000 1.184 107 P CA -0.078 63.023 63.100 0.002 0.000 0.760 107 P CB 0.570 32.272 31.700 0.002 0.000 0.884 108 S N 0.365 116.066 115.700 0.002 0.000 2.533 108 S HA -0.021 4.451 4.470 0.002 0.000 0.282 108 S C 1.006 175.607 174.600 0.002 0.000 1.304 108 S CA -0.035 58.166 58.200 0.002 0.000 1.063 108 S CB 0.926 64.127 63.200 0.002 0.000 0.881 108 S HN -0.538 7.681 8.310 0.003 0.092 0.493 109 S N 7.361 123.063 115.700 0.002 0.000 2.395 109 S HA -0.037 4.434 4.470 0.002 0.000 0.225 109 S C 0.703 175.304 174.600 0.002 0.000 1.027 109 S CA 0.696 58.897 58.200 0.002 0.000 0.965 109 S CB 0.438 63.639 63.200 0.001 0.000 0.812 109 S HN 0.205 8.516 8.310 0.002 0.000 0.482 110 G N 0.000 108.801 108.800 0.002 0.000 5.446 110 G HA2 0.000 nan 3.960 nan 0.000 0.244 110 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 110 G CA 0.000 45.101 45.100 0.001 0.000 0.502 110 G HN 0.000 8.291 8.290 0.001 0.000 0.925