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 2d7q_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGAGD PGLVSAYGPG LEGGTTGVSS EFIVNTLNAG SGALSVTIDG DATA SEQUENCE PSKVQLDCRE CPEGHVVTYT PMAPGNYLIA IKYGGPQHIV GSPFKAKVTG DATA SEQUENCE PRLSGSGPSS G 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N -0.121 115.579 115.700 -0.001 0.000 2.549 2 S HA -0.109 4.361 4.470 -0.000 0.000 0.278 2 S C -0.279 174.321 174.600 -0.001 0.000 1.344 2 S CA 0.516 58.716 58.200 -0.000 0.000 1.025 2 S CB 0.877 64.077 63.200 0.000 0.000 0.851 2 S HN -0.124 8.186 8.310 -0.001 0.000 0.530 3 S N 0.657 116.357 115.700 -0.000 0.000 2.564 3 S HA -0.055 4.414 4.470 -0.001 0.000 0.278 3 S C 0.018 174.618 174.600 -0.000 0.000 1.333 3 S CA 0.526 58.726 58.200 -0.000 0.000 1.048 3 S CB 0.340 63.540 63.200 0.000 0.000 0.900 3 S HN 0.026 8.336 8.310 0.000 0.000 0.505 4 G N 2.915 111.715 108.800 -0.001 0.000 2.429 4 G HA2 -0.047 3.914 3.960 0.001 0.000 0.300 4 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.300 4 G C -1.854 173.045 174.900 -0.002 0.000 1.598 4 G CA -0.359 44.741 45.100 -0.000 0.000 0.863 4 G HN -0.255 8.034 8.290 -0.001 0.000 0.614 5 S N 0.920 116.619 115.700 -0.001 0.000 2.525 5 S HA 0.009 4.477 4.470 -0.004 0.000 0.285 5 S C 0.659 175.254 174.600 -0.007 0.000 1.283 5 S CA -0.229 57.969 58.200 -0.003 0.000 1.072 5 S CB 0.721 63.920 63.200 -0.001 0.000 0.867 5 S HN -0.028 8.282 8.310 0.000 0.000 0.492 6 S N 6.484 122.177 115.700 -0.011 0.000 3.024 6 S HA -0.074 4.388 4.470 -0.014 0.000 0.316 6 S C 0.304 174.889 174.600 -0.025 0.000 1.197 6 S CA 0.499 58.689 58.200 -0.017 0.000 1.097 6 S CB -0.632 62.557 63.200 -0.018 0.000 1.471 6 S HN 0.265 8.569 8.310 -0.010 0.000 0.543 7 G N 5.179 113.966 108.800 -0.022 0.000 2.460 7 G HA2 -0.355 3.592 3.960 -0.022 0.000 0.259 7 G HA3 -0.355 3.579 3.960 -0.044 0.000 0.259 7 G C -1.340 173.540 174.900 -0.034 0.000 0.959 7 G CA 0.275 45.357 45.100 -0.031 0.000 1.330 7 G HN -0.214 8.047 8.290 -0.015 0.019 0.451 8 A N 0.661 123.472 122.820 -0.015 0.000 2.316 8 A HA 0.157 4.470 4.320 -0.011 0.000 0.284 8 A C -0.570 177.018 177.584 0.007 0.000 1.115 8 A CA -0.063 51.971 52.037 -0.005 0.000 0.812 8 A CB 1.092 20.096 19.000 0.007 0.000 1.064 8 A HN 0.067 8.212 8.150 -0.008 0.000 0.489 9 G N 0.568 109.382 108.800 0.023 0.000 2.727 9 G HA2 0.189 4.198 3.960 0.082 0.000 0.289 9 G HA3 0.189 4.194 3.960 0.076 0.000 0.289 9 G C -1.957 173.003 174.900 0.101 0.000 1.418 9 G CA 0.237 45.381 45.100 0.073 0.000 0.818 9 G HN 0.240 8.541 8.290 0.019 0.000 0.486 10 D N -0.120 120.370 120.400 0.150 0.000 2.438 10 D HA 0.425 5.123 4.640 0.095 0.000 0.257 10 D C -0.753 175.637 176.300 0.150 0.000 1.148 10 D CA -1.561 52.512 54.000 0.121 0.000 0.902 10 D CB 0.872 41.725 40.800 0.087 0.000 1.062 10 D HN 0.198 8.687 8.370 0.199 0.000 0.518 11 P HA -0.021 4.521 4.420 0.204 0.000 0.221 11 P C 1.127 178.485 177.300 0.097 0.000 1.150 11 P CA 1.144 64.337 63.100 0.155 0.000 0.800 11 P CB 0.276 32.062 31.700 0.142 0.000 0.787 12 G N -1.937 106.910 108.800 0.078 0.000 2.448 12 G HA2 -0.213 3.783 3.960 0.060 0.000 0.219 12 G HA3 -0.213 3.778 3.960 0.052 0.000 0.219 12 G C 0.209 175.141 174.900 0.052 0.000 1.127 12 G CA 1.427 46.563 45.100 0.060 0.000 0.766 12 G HN 0.496 8.802 8.290 0.079 0.031 0.552 13 L N -1.884 119.368 121.223 0.048 0.000 2.685 13 L HA 0.144 4.505 4.340 0.035 0.000 0.233 13 L C -1.399 175.478 176.870 0.011 0.000 1.173 13 L CA -0.559 54.300 54.840 0.033 0.000 0.961 13 L CB -0.407 41.670 42.059 0.031 0.000 1.217 13 L HN -0.809 7.423 8.230 0.058 0.033 0.478 14 V N -0.442 119.479 119.914 0.012 0.000 2.448 14 V HA 0.355 4.613 4.120 -0.059 -0.172 0.295 14 V C -1.433 174.688 176.094 0.046 0.000 1.025 14 V CA -1.383 60.900 62.300 -0.029 0.000 0.859 14 V CB 2.301 34.052 31.823 -0.120 0.000 0.988 14 V HN -0.486 7.530 8.190 0.040 0.198 0.431 15 S N 4.703 120.439 115.700 0.059 0.000 2.588 15 S HA 0.349 4.919 4.470 0.167 0.000 0.275 15 S C -2.260 172.389 174.600 0.081 0.000 1.130 15 S CA -1.148 57.123 58.200 0.119 0.000 0.855 15 S CB 3.237 66.520 63.200 0.139 0.000 1.116 15 S HN -0.230 8.100 8.310 0.032 0.000 0.472 16 A N 0.714 123.537 122.820 0.005 0.000 2.365 16 A HA 0.809 5.206 4.320 -0.119 -0.148 0.318 16 A C -1.625 175.851 177.584 -0.179 0.000 1.091 16 A CA -1.613 50.329 52.037 -0.158 0.000 0.763 16 A CB 2.815 21.638 19.000 -0.295 0.000 1.248 16 A HN 0.285 8.458 8.150 0.037 0.000 0.442 17 Y N -1.291 118.956 120.300 -0.089 0.000 2.477 17 Y HA 0.345 4.803 4.550 -0.154 0.000 0.347 17 Y C -1.959 173.941 175.900 0.001 0.000 0.981 17 Y CA -2.004 56.049 58.100 -0.078 0.000 1.033 17 Y CB 2.159 40.601 38.460 -0.030 0.000 1.245 17 Y HN 0.960 8.878 8.280 -0.604 0.000 0.455 18 G N -0.800 108.072 108.800 0.120 0.000 2.350 18 G HA2 -0.063 3.998 3.960 0.169 0.000 0.305 18 G HA3 -0.063 3.981 3.960 0.141 0.000 0.305 18 G C -2.660 172.285 174.900 0.074 0.000 1.479 18 G CA -0.120 45.054 45.100 0.124 0.000 0.949 18 G HN -0.266 8.078 8.290 0.091 0.000 0.651 19 P HA -0.010 4.442 4.420 0.053 0.000 0.226 19 P C 0.295 177.644 177.300 0.081 0.000 1.153 19 P CA 1.323 64.458 63.100 0.058 0.000 0.777 19 P CB 0.524 32.245 31.700 0.035 0.000 0.794 20 G N -1.313 107.572 108.800 0.142 0.000 2.421 20 G HA2 -0.162 3.938 3.960 0.232 0.000 0.217 20 G HA3 -0.162 4.171 3.960 0.512 -0.065 0.217 20 G C 1.144 176.161 174.900 0.194 0.000 1.143 20 G CA 1.575 46.850 45.100 0.292 0.000 0.784 20 G HN -0.123 8.210 8.290 0.164 0.055 0.541 21 L N -0.434 120.736 121.223 -0.088 0.000 2.179 21 L HA -0.223 3.948 4.340 -0.281 0.000 0.208 21 L C 1.929 178.791 176.870 -0.014 0.000 1.096 21 L CA 2.222 56.907 54.840 -0.258 0.000 0.779 21 L CB 0.019 41.678 42.059 -0.666 0.000 0.922 21 L HN -0.812 7.354 8.230 -0.074 0.020 0.443 22 E N -3.113 117.101 120.200 0.023 0.000 2.340 22 E HA 0.002 4.410 4.350 0.097 0.000 0.194 22 E C 0.408 177.066 176.600 0.097 0.000 0.996 22 E CA 0.729 57.173 56.400 0.074 0.000 0.869 22 E CB 2.033 31.770 29.700 0.061 0.000 0.835 22 E HN -0.880 7.482 8.360 0.003 0.000 0.493 23 G N -2.694 106.176 108.800 0.116 0.000 2.434 23 G HA2 -0.220 3.863 3.960 0.205 0.000 0.671 23 G HA3 -0.220 4.053 3.960 0.138 -0.231 0.671 23 G C -2.154 172.807 174.900 0.102 0.000 1.280 23 G CA -0.605 44.582 45.100 0.144 0.000 0.975 23 G HN -0.237 8.021 8.290 0.110 0.097 0.510 24 G N -1.380 107.480 108.800 0.099 0.000 3.074 24 G HA2 0.209 4.199 3.960 0.050 0.000 0.127 24 G HA3 0.209 4.190 3.960 0.036 0.000 0.127 24 G C -2.141 172.794 174.900 0.059 0.000 1.216 24 G CA 0.552 45.687 45.100 0.059 0.000 1.390 24 G HN -0.489 7.878 8.290 0.129 0.000 0.676 25 T N 3.347 117.926 114.554 0.041 0.000 2.907 25 T HA 0.867 5.416 4.350 0.056 -0.165 0.292 25 T C -0.167 174.559 174.700 0.044 0.000 1.043 25 T CA -1.683 60.442 62.100 0.042 0.000 1.003 25 T CB 3.196 72.078 68.868 0.024 0.000 1.084 25 T HN 0.088 8.339 8.240 0.019 0.000 0.483 26 T N 0.407 114.995 114.554 0.057 0.000 2.900 26 T HA -0.387 4.011 4.350 0.080 0.000 0.307 26 T C 1.506 176.225 174.700 0.030 0.000 1.065 26 T CA 1.024 63.161 62.100 0.061 0.000 1.105 26 T CB 0.162 69.072 68.868 0.071 0.000 0.979 26 T HN 0.623 8.898 8.240 0.058 0.000 0.544 27 G N 1.310 110.126 108.800 0.026 0.000 2.212 27 G HA2 -0.473 3.491 3.960 0.007 0.000 0.267 27 G HA3 -0.473 3.493 3.960 0.011 0.000 0.267 27 G C -1.088 173.802 174.900 -0.017 0.000 1.002 27 G CA 0.821 45.925 45.100 0.007 0.000 0.729 27 G HN 0.321 8.635 8.290 0.041 0.000 0.517 28 V N 0.964 120.858 119.914 -0.034 0.000 2.326 28 V HA 0.182 4.271 4.120 -0.052 0.000 0.281 28 V C -0.378 175.638 176.094 -0.130 0.000 1.015 28 V CA -1.521 60.742 62.300 -0.062 0.000 0.823 28 V CB 0.826 32.622 31.823 -0.045 0.000 1.009 28 V HN -0.759 7.365 8.190 -0.024 0.052 0.436 29 S N 7.373 122.993 115.700 -0.134 0.000 2.887 29 S HA -0.216 4.266 4.470 -0.238 -0.156 0.337 29 S C -0.091 174.338 174.600 -0.286 0.000 1.209 29 S CA 0.912 58.990 58.200 -0.203 0.000 1.186 29 S CB -0.424 62.694 63.200 -0.137 0.000 0.925 29 S HN 0.370 8.624 8.310 -0.094 0.000 0.522 30 S N 6.298 121.670 115.700 -0.548 0.000 2.437 30 S HA 0.274 4.562 4.470 -0.303 0.000 0.305 30 S C -1.040 173.234 174.600 -0.544 0.000 1.109 30 S CA -0.576 57.280 58.200 -0.573 0.000 1.099 30 S CB 1.835 64.598 63.200 -0.729 0.000 1.004 30 S HN 0.629 8.491 8.310 -0.747 0.000 0.475 31 E N 2.369 122.443 120.200 -0.210 0.000 2.431 31 E HA 1.052 5.454 4.350 -0.183 -0.161 0.268 31 E C -1.870 174.749 176.600 0.032 0.000 0.953 31 E CA -2.120 54.187 56.400 -0.156 0.000 0.810 31 E CB 4.238 33.811 29.700 -0.212 0.000 1.369 31 E HN 0.243 8.515 8.360 -0.146 0.000 0.440 32 F N -6.965 112.921 119.950 -0.107 0.000 2.688 32 F HA 0.471 4.942 4.527 -0.183 -0.054 0.308 32 F C -2.726 172.908 175.800 -0.276 0.000 1.117 32 F CA -0.751 57.138 58.000 -0.185 0.000 0.976 32 F CB 2.222 41.116 39.000 -0.176 0.000 1.291 32 F HN -0.150 7.753 8.300 -0.662 0.000 0.439 33 I N -0.309 120.041 120.570 -0.367 0.000 2.437 33 I HA 0.295 4.392 4.170 -0.332 -0.126 0.298 33 I C -1.184 174.634 176.117 -0.499 0.000 0.984 33 I CA -1.262 59.717 61.300 -0.535 0.000 1.214 33 I CB 2.999 40.557 38.000 -0.738 0.000 1.365 33 I HN 0.668 8.584 8.210 -0.490 0.000 0.469 34 V N 5.997 125.796 119.914 -0.192 0.000 2.293 34 V HA 0.158 4.342 4.120 -0.085 -0.116 0.275 34 V C -1.265 174.811 176.094 -0.030 0.000 1.021 34 V CA -1.080 61.186 62.300 -0.057 0.000 0.815 34 V CB 0.328 32.198 31.823 0.079 0.000 1.025 34 V HN 0.866 8.867 8.190 -0.141 0.104 0.448 35 N N 7.390 126.103 118.700 0.021 0.000 2.406 35 N HA 0.177 5.239 4.740 0.062 -0.285 0.269 35 N C 0.111 175.602 175.510 -0.031 0.000 1.210 35 N CA 0.003 53.093 53.050 0.067 0.000 0.966 35 N CB 0.740 39.336 38.487 0.181 0.000 1.293 35 N HN 0.110 8.513 8.380 0.038 0.000 0.491 36 T N 2.897 117.396 114.554 -0.091 0.000 3.054 36 T HA 0.290 4.453 4.350 -0.312 0.000 0.255 36 T C 0.973 175.594 174.700 -0.133 0.000 1.035 36 T CA -0.527 61.423 62.100 -0.250 0.000 0.941 36 T CB 0.428 69.023 68.868 -0.455 0.000 1.026 36 T HN -0.148 8.061 8.240 -0.051 0.000 0.533 37 L N 2.427 123.622 121.223 -0.047 0.000 1.989 37 L HA -0.526 3.814 4.340 -0.000 0.000 0.211 37 L C 1.236 178.105 176.870 -0.002 0.000 1.071 37 L CA 3.215 58.049 54.840 -0.010 0.000 0.749 37 L CB -0.794 41.266 42.059 0.002 0.000 0.890 37 L HN -0.365 7.792 8.230 -0.032 0.054 0.431 38 N N -2.949 115.749 118.700 -0.004 0.000 2.184 38 N HA -0.363 4.384 4.740 0.013 0.000 0.190 38 N C 0.716 176.234 175.510 0.014 0.000 1.011 38 N CA 2.244 55.298 53.050 0.007 0.000 0.867 38 N CB -0.179 38.313 38.487 0.009 0.000 0.993 38 N HN -0.213 8.164 8.380 -0.005 0.000 0.433 39 A N -2.097 120.722 122.820 -0.002 0.000 1.832 39 A HA -0.168 4.184 4.320 0.052 0.000 0.214 39 A C 0.439 178.075 177.584 0.085 0.000 1.200 39 A CA 1.787 53.848 52.037 0.041 0.000 0.610 39 A CB 0.619 19.622 19.000 0.004 0.000 0.842 39 A HN -0.573 7.416 8.150 -0.042 0.136 0.444 40 G N -1.934 106.922 108.800 0.094 0.000 3.736 40 G HA2 -0.078 3.924 3.960 0.069 0.000 0.196 40 G HA3 -0.078 3.940 3.960 0.097 0.000 0.196 40 G C -1.215 173.770 174.900 0.142 0.000 1.811 40 G CA -0.237 44.923 45.100 0.100 0.000 1.175 40 G HN -0.156 8.175 8.290 0.068 0.000 0.429 41 S N 2.489 118.323 115.700 0.223 0.000 2.597 41 S HA 0.306 4.949 4.470 0.287 0.000 0.274 41 S C -1.526 173.195 174.600 0.201 0.000 1.132 41 S CA -0.175 58.164 58.200 0.231 0.000 0.835 41 S CB 1.652 64.920 63.200 0.114 0.000 1.092 41 S HN -0.257 8.206 8.310 0.255 0.000 0.457 42 G N -0.806 108.028 108.800 0.056 0.000 2.356 42 G HA2 0.007 3.831 3.960 -0.226 0.000 0.300 42 G HA3 0.007 3.527 3.960 -0.732 0.000 0.300 42 G C -3.147 171.452 174.900 -0.501 0.000 1.331 42 G CA -0.115 44.757 45.100 -0.381 0.000 0.905 42 G HN -0.467 7.916 8.290 0.155 0.000 0.587 43 A N -1.831 120.657 122.820 -0.553 0.000 2.279 43 A HA 0.567 4.780 4.320 -0.180 0.000 0.303 43 A C -1.519 175.830 177.584 -0.391 0.000 1.108 43 A CA -0.804 51.032 52.037 -0.336 0.000 0.830 43 A CB 1.493 20.371 19.000 -0.203 0.000 1.106 43 A HN 0.297 8.129 8.150 -0.531 0.000 0.493 44 L N -0.664 120.450 121.223 -0.183 0.000 2.381 44 L HA 0.777 5.341 4.340 0.037 -0.202 0.268 44 L C -0.737 176.073 176.870 -0.099 0.000 0.997 44 L CA -0.642 54.148 54.840 -0.083 0.000 0.818 44 L CB 3.815 45.744 42.059 -0.217 0.000 1.310 44 L HN 0.048 8.173 8.230 -0.175 0.000 0.416 45 S N 6.824 122.493 115.700 -0.051 0.000 2.669 45 S HA 0.361 4.799 4.470 -0.053 0.000 0.315 45 S C -1.896 172.690 174.600 -0.023 0.000 1.106 45 S CA -0.824 57.346 58.200 -0.050 0.000 1.107 45 S CB 0.511 63.673 63.200 -0.064 0.000 0.990 45 S HN 0.154 8.456 8.310 -0.015 0.000 0.471 46 V N 6.454 126.369 119.914 0.000 0.000 2.581 46 V HA 0.921 5.315 4.120 0.063 -0.235 0.303 46 V C 0.123 176.243 176.094 0.043 0.000 1.041 46 V CA -2.229 60.103 62.300 0.053 0.000 0.907 46 V CB 2.433 34.319 31.823 0.105 0.000 0.994 46 V HN 0.439 8.620 8.190 -0.014 0.000 0.442 47 T N 1.189 115.777 114.554 0.057 0.000 2.840 47 T HA 0.379 4.749 4.350 0.035 0.000 0.317 47 T C -2.028 172.697 174.700 0.042 0.000 1.401 47 T CA -1.830 60.294 62.100 0.040 0.000 1.028 47 T CB 2.739 71.621 68.868 0.024 0.000 1.317 47 T HN -0.005 8.280 8.240 0.076 0.000 0.495 48 I N 0.063 120.646 120.570 0.022 0.000 2.828 48 I HA 0.555 4.959 4.170 0.022 -0.221 0.302 48 I C -1.521 174.627 176.117 0.051 0.000 1.101 48 I CA -1.248 60.059 61.300 0.012 0.000 1.031 48 I CB 4.190 42.136 38.000 -0.090 0.000 1.231 48 I HN 0.210 8.432 8.210 0.020 0.000 0.427 49 D N 3.907 124.362 120.400 0.091 0.000 2.891 49 D HA 0.241 4.929 4.640 0.080 0.000 0.224 49 D C -1.747 174.587 176.300 0.057 0.000 1.321 49 D CA -0.224 53.822 54.000 0.077 0.000 0.929 49 D CB 2.954 43.775 40.800 0.035 0.000 1.551 49 D HN -0.154 8.282 8.370 0.109 0.000 0.574 50 G N 1.193 110.004 108.800 0.018 0.000 2.815 50 G HA2 0.286 4.049 3.960 -0.328 0.000 0.305 50 G HA3 0.286 3.783 3.960 -0.771 0.000 0.305 50 G C -2.390 172.396 174.900 -0.190 0.000 1.277 50 G CA -0.412 44.511 45.100 -0.296 0.000 0.795 50 G HN -0.174 8.162 8.290 0.075 0.000 0.528 51 P HA 0.004 4.370 4.420 -0.090 0.000 0.230 51 P C -1.280 176.011 177.300 -0.015 0.000 1.158 51 P CA 0.793 63.821 63.100 -0.120 0.000 0.769 51 P CB 0.447 32.064 31.700 -0.138 0.000 0.807 52 S N -2.155 113.585 115.700 0.066 0.000 2.605 52 S HA 0.017 4.534 4.470 0.078 0.000 0.279 52 S C -1.177 173.543 174.600 0.201 0.000 1.166 52 S CA -0.705 57.571 58.200 0.127 0.000 0.975 52 S CB 1.898 65.177 63.200 0.131 0.000 1.111 52 S HN -0.778 7.508 8.310 0.070 0.066 0.465 53 K N 5.218 125.691 120.400 0.121 0.000 2.611 53 K HA -0.194 4.190 4.320 0.106 0.000 0.280 53 K C -0.463 176.190 176.600 0.089 0.000 0.964 53 K CA 1.011 57.357 56.287 0.099 0.000 1.029 53 K CB 0.543 33.078 32.500 0.058 0.000 0.862 53 K HN 0.123 8.424 8.250 0.085 0.000 0.501 54 V N -4.103 115.833 119.914 0.037 0.000 2.588 54 V HA 0.251 4.385 4.120 0.022 0.000 0.304 54 V C -1.199 174.905 176.094 0.018 0.000 1.042 54 V CA -2.018 60.278 62.300 -0.007 0.000 0.877 54 V CB 2.769 34.489 31.823 -0.173 0.000 0.996 54 V HN -0.238 7.972 8.190 0.032 0.000 0.425 55 Q N 7.056 126.881 119.800 0.042 0.000 2.348 55 Q HA 0.071 4.430 4.340 0.030 0.000 0.251 55 Q C -1.193 174.845 176.000 0.063 0.000 1.113 55 Q CA -0.215 55.612 55.803 0.040 0.000 0.902 55 Q CB -0.217 28.539 28.738 0.030 0.000 1.333 55 Q HN 0.460 8.757 8.270 0.046 0.000 0.457 56 L N 3.030 124.286 121.223 0.055 0.000 2.344 56 L HA 0.918 5.542 4.340 0.116 -0.215 0.272 56 L C -0.437 176.447 176.870 0.023 0.000 1.035 56 L CA -1.538 53.344 54.840 0.070 0.000 0.807 56 L CB 2.043 44.142 42.059 0.068 0.000 1.237 56 L HN -0.316 7.936 8.230 0.036 0.000 0.442 57 D N 2.241 122.640 120.400 -0.001 0.000 2.575 57 D HA 0.315 4.948 4.640 -0.012 0.000 0.250 57 D C -0.984 175.287 176.300 -0.049 0.000 1.279 57 D CA -0.812 53.175 54.000 -0.022 0.000 0.925 57 D CB 2.486 43.270 40.800 -0.028 0.000 1.261 57 D HN 0.348 8.615 8.370 -0.002 0.102 0.567 58 C N 3.188 122.468 119.300 -0.033 0.000 2.394 58 C HA 0.659 5.256 4.460 -0.074 -0.181 0.362 58 C C -0.408 174.572 174.990 -0.016 0.000 1.268 58 C CA -1.784 57.215 59.018 -0.033 0.000 1.828 58 C CB 1.162 28.901 27.740 -0.002 0.000 2.442 58 C HN 0.614 8.834 8.230 -0.017 0.000 0.549 59 R N 6.993 127.474 120.500 -0.032 0.000 2.888 59 R HA 0.426 4.759 4.340 -0.013 0.000 0.266 59 R C -1.911 174.371 176.300 -0.030 0.000 1.020 59 R CA -1.739 54.343 56.100 -0.029 0.000 0.963 59 R CB 3.498 33.766 30.300 -0.053 0.000 1.197 59 R HN 0.849 8.974 8.270 -0.062 0.108 0.481 60 E N 3.636 123.809 120.200 -0.045 0.000 2.229 60 E HA 0.057 4.320 4.350 -0.145 0.000 0.283 60 E C -0.450 176.090 176.600 -0.101 0.000 1.030 60 E CA 0.582 56.926 56.400 -0.094 0.000 0.836 60 E CB 0.514 30.168 29.700 -0.076 0.000 1.068 60 E HN 0.359 8.698 8.360 -0.035 0.000 0.401 61 C N 2.979 122.197 119.300 -0.136 0.000 2.614 61 C HA 0.603 5.018 4.460 -0.075 0.000 0.320 61 C C -0.040 174.895 174.990 -0.093 0.000 1.200 61 C CA -4.343 54.615 59.018 -0.099 0.000 1.700 61 C CB 2.280 29.964 27.740 -0.093 0.000 2.275 61 C HN 0.049 8.157 8.230 -0.203 0.000 0.492 62 P HA -0.026 4.367 4.420 -0.046 0.000 0.239 62 P C -1.113 176.173 177.300 -0.024 0.000 1.184 62 P CA 1.288 64.366 63.100 -0.038 0.000 0.760 62 P CB -0.074 31.614 31.700 -0.021 0.000 0.884 63 E N -3.935 116.253 120.200 -0.021 0.000 2.562 63 E HA 0.203 4.567 4.350 0.024 0.000 0.214 63 E C -0.429 176.163 176.600 -0.015 0.000 0.979 63 E CA -0.160 56.250 56.400 0.018 0.000 1.002 63 E CB 1.139 30.898 29.700 0.099 0.000 1.048 63 E HN 0.215 8.444 8.360 -0.041 0.107 0.488 64 G N -1.138 107.610 108.800 -0.087 0.000 1.781 64 G HA2 -0.157 3.710 3.960 -0.154 0.000 0.082 64 G HA3 -0.157 4.022 3.960 -0.054 -0.253 0.082 64 G C -2.312 172.402 174.900 -0.310 0.000 0.919 64 G CA 0.243 45.261 45.100 -0.136 0.000 1.202 64 G HN -0.101 7.953 8.290 -0.107 0.171 0.393 65 H N 2.282 121.319 119.070 -0.055 0.000 2.667 65 H HA 0.658 5.182 4.556 -0.053 0.000 0.353 65 H C -2.043 173.201 175.328 -0.139 0.000 1.072 65 H CA -0.423 55.587 56.048 -0.062 0.000 1.214 65 H CB 3.821 33.576 29.762 -0.012 0.000 1.600 65 H HN -0.171 8.132 8.280 0.037 0.000 0.527 66 V N 3.726 123.595 119.914 -0.075 0.000 2.715 66 V HA 0.849 4.973 4.120 -0.334 -0.204 0.310 66 V C -2.534 173.378 176.094 -0.303 0.000 1.054 66 V CA -3.324 58.834 62.300 -0.237 0.000 0.928 66 V CB 3.622 35.328 31.823 -0.194 0.000 1.007 66 V HN 0.277 8.444 8.190 -0.039 0.000 0.437 67 V N 8.174 127.737 119.914 -0.585 0.000 2.668 67 V HA 0.546 4.724 4.120 -0.269 -0.219 0.304 67 V C -1.498 174.336 176.094 -0.433 0.000 1.071 67 V CA -1.403 60.600 62.300 -0.496 0.000 0.894 67 V CB 3.939 35.431 31.823 -0.552 0.000 1.008 67 V HN 0.066 7.758 8.190 -0.830 0.000 0.425 68 T N 9.147 123.580 114.554 -0.201 0.000 2.792 68 T HA 0.500 4.858 4.350 -0.210 -0.134 0.280 68 T C -1.313 173.372 174.700 -0.025 0.000 0.990 68 T CA -0.375 61.636 62.100 -0.150 0.000 0.960 68 T CB 1.433 70.218 68.868 -0.138 0.000 0.939 68 T HN 0.432 8.477 8.240 -0.150 0.105 0.439 69 Y N 3.217 123.469 120.300 -0.080 0.000 2.609 69 Y HA 0.912 5.667 4.550 -0.068 -0.246 0.342 69 Y C -2.559 173.294 175.900 -0.079 0.000 1.058 69 Y CA -3.097 54.959 58.100 -0.072 0.000 1.055 69 Y CB 3.372 41.792 38.460 -0.068 0.000 1.292 69 Y HN 0.997 8.949 8.280 -0.364 0.110 0.476 70 T N 2.641 117.268 114.554 0.122 0.000 2.840 70 T HA 0.437 4.708 4.350 -0.130 0.000 0.287 70 T C -2.374 172.389 174.700 0.105 0.000 0.991 70 T CA -3.014 59.095 62.100 0.016 0.000 0.964 70 T CB 1.833 70.696 68.868 -0.009 0.000 0.954 70 T HN -0.084 8.281 8.240 0.208 0.000 0.438 71 P HA 0.080 4.437 4.420 -0.104 0.000 0.271 71 P C -1.208 176.140 177.300 0.081 0.000 1.216 71 P CA 0.125 63.251 63.100 0.044 0.000 0.771 71 P CB 0.933 32.691 31.700 0.098 0.000 0.864 72 M N 1.313 120.989 119.600 0.126 0.000 2.313 72 M HA 0.529 5.300 4.480 0.083 -0.241 0.273 72 M C -1.005 175.378 176.300 0.139 0.000 1.049 72 M CA -0.053 55.316 55.300 0.116 0.000 1.004 72 M CB 2.227 34.888 32.600 0.101 0.000 1.461 72 M HN -0.230 8.161 8.290 0.167 0.000 0.514 73 A N -2.400 120.547 122.820 0.211 0.000 2.577 73 A HA 0.462 4.852 4.320 0.116 0.000 0.297 73 A C -3.250 174.455 177.584 0.201 0.000 1.060 73 A CA -1.294 50.843 52.037 0.166 0.000 0.697 73 A CB 1.667 20.739 19.000 0.120 0.000 1.281 73 A HN -0.758 7.520 8.150 0.298 0.051 0.402 74 P HA 0.266 4.935 4.420 0.154 -0.157 0.270 74 P C -0.986 176.340 177.300 0.043 0.000 1.242 74 P CA -0.285 62.878 63.100 0.106 0.000 0.768 74 P CB -0.763 30.977 31.700 0.066 0.000 0.820 75 G N 3.504 112.323 108.800 0.033 0.000 2.428 75 G HA2 0.001 3.923 3.960 -0.063 0.000 0.305 75 G HA3 0.001 3.822 3.960 -0.231 0.000 0.305 75 G C -3.403 171.427 174.900 -0.117 0.000 1.260 75 G CA 0.255 45.290 45.100 -0.108 0.000 0.853 75 G HN -0.414 7.964 8.290 0.147 0.000 0.480 76 N N -0.251 118.322 118.700 -0.212 0.000 2.476 76 N HA 0.556 5.514 4.740 0.017 -0.208 0.257 76 N C -1.132 174.251 175.510 -0.213 0.000 0.970 76 N CA -1.067 51.916 53.050 -0.111 0.000 0.938 76 N CB 1.128 39.581 38.487 -0.056 0.000 1.144 76 N HN 0.003 8.235 8.380 -0.247 0.000 0.500 77 Y N 2.033 122.325 120.300 -0.012 0.000 2.327 77 Y HA 0.227 4.966 4.550 -0.045 -0.215 0.336 77 Y C -0.271 175.604 175.900 -0.042 0.000 1.035 77 Y CA -1.124 56.945 58.100 -0.052 0.000 1.165 77 Y CB 1.352 39.735 38.460 -0.129 0.000 1.181 77 Y HN 0.933 9.281 8.280 0.274 0.096 0.494 78 L N 4.301 125.574 121.223 0.084 0.000 2.342 78 L HA 0.163 4.540 4.340 0.062 0.000 0.285 78 L C -1.385 175.527 176.870 0.071 0.000 1.095 78 L CA -0.597 54.281 54.840 0.063 0.000 0.843 78 L CB -0.487 41.594 42.059 0.037 0.000 1.201 78 L HN 0.790 8.951 8.230 0.057 0.103 0.445 79 I N 7.462 128.076 120.570 0.074 0.000 2.287 79 I HA 0.350 4.771 4.170 0.046 -0.224 0.290 79 I C -1.182 175.004 176.117 0.114 0.000 1.069 79 I CA -1.094 60.241 61.300 0.058 0.000 1.237 79 I CB -0.093 37.885 38.000 -0.037 0.000 1.418 79 I HN 0.880 9.044 8.210 0.089 0.100 0.481 80 A N 8.571 131.452 122.820 0.102 0.000 2.331 80 A HA 0.267 4.695 4.320 0.180 0.000 0.283 80 A C -2.118 175.484 177.584 0.029 0.000 1.142 80 A CA -0.905 51.186 52.037 0.089 0.000 0.812 80 A CB 1.182 20.214 19.000 0.053 0.000 1.074 80 A HN 0.211 8.409 8.150 0.080 0.000 0.497 81 I N 3.387 123.957 120.570 0.000 0.000 2.500 81 I HA 0.528 4.899 4.170 0.030 -0.182 0.286 81 I C -1.340 174.750 176.117 -0.045 0.000 1.063 81 I CA -0.865 60.455 61.300 0.034 0.000 1.062 81 I CB 2.646 40.743 38.000 0.162 0.000 1.223 81 I HN 0.304 8.516 8.210 0.004 0.000 0.435 82 K N 4.485 124.856 120.400 -0.049 0.000 2.395 82 K HA 0.520 4.837 4.320 -0.004 0.000 0.247 82 K C -2.067 174.602 176.600 0.115 0.000 0.973 82 K CA -1.728 54.544 56.287 -0.025 0.000 0.828 82 K CB 4.191 36.617 32.500 -0.123 0.000 1.272 82 K HN 0.029 8.261 8.250 -0.031 0.000 0.439 83 Y N 0.569 120.852 120.300 -0.027 0.000 2.436 83 Y HA 0.246 5.023 4.550 -0.031 -0.245 0.327 83 Y C -0.498 175.403 175.900 0.001 0.000 1.138 83 Y CA -0.294 57.799 58.100 -0.012 0.000 1.042 83 Y CB 3.699 42.168 38.460 0.015 0.000 1.302 83 Y HN 0.305 8.666 8.280 0.135 0.000 0.439 84 G N 6.498 115.065 108.800 -0.388 0.000 2.424 84 G HA2 -0.428 3.383 3.960 -0.248 0.000 0.294 84 G HA3 -0.428 3.427 3.960 -0.175 0.000 0.294 84 G C -1.988 172.880 174.900 -0.053 0.000 0.939 84 G CA 1.397 46.368 45.100 -0.215 0.000 1.143 84 G HN -0.057 7.804 8.290 -0.715 0.000 0.507 85 G N -2.490 106.280 108.800 -0.049 0.000 2.386 85 G HA2 0.038 3.991 3.960 -0.013 0.000 0.302 85 G HA3 0.038 4.009 3.960 0.018 0.000 0.302 85 G C -2.850 172.045 174.900 -0.008 0.000 1.629 85 G CA -0.500 44.594 45.100 -0.009 0.000 0.917 85 G HN -0.714 7.525 8.290 -0.084 0.000 0.676 86 P HA -0.092 4.322 4.420 -0.009 0.000 0.230 86 P C -0.630 176.692 177.300 0.037 0.000 1.158 86 P CA 0.559 63.663 63.100 0.007 0.000 0.769 86 P CB 0.548 32.254 31.700 0.010 0.000 0.807 87 Q N -2.780 117.053 119.800 0.057 0.000 2.169 87 Q HA 0.140 4.584 4.340 0.173 0.000 0.234 87 Q C -0.697 175.385 176.000 0.137 0.000 0.980 87 Q CA -1.522 54.354 55.803 0.121 0.000 0.941 87 Q CB 1.953 30.747 28.738 0.092 0.000 1.199 87 Q HN -0.415 7.817 8.270 0.042 0.062 0.496 88 H N -2.252 116.825 119.070 0.012 0.000 2.544 88 H HA 0.011 4.589 4.556 0.037 0.000 0.365 88 H C 0.692 176.040 175.328 0.033 0.000 1.268 88 H CA 0.203 56.262 56.048 0.019 0.000 1.400 88 H CB 1.190 30.943 29.762 -0.016 0.000 1.538 88 H HN 0.023 8.521 8.280 0.364 0.000 0.597 89 I N -5.594 115.072 120.570 0.161 0.000 2.934 89 I HA 0.190 4.431 4.170 0.119 0.000 0.315 89 I C -0.694 175.482 176.117 0.098 0.000 0.997 89 I CA -1.247 60.131 61.300 0.130 0.000 1.184 89 I CB 1.504 39.591 38.000 0.146 0.000 1.400 89 I HN -0.136 8.168 8.210 0.157 0.000 0.549 90 V N 3.549 123.514 119.914 0.085 0.000 2.452 90 V HA -0.293 3.843 4.120 0.026 0.000 0.286 90 V C 0.030 176.159 176.094 0.058 0.000 0.995 90 V CA 1.352 63.685 62.300 0.056 0.000 1.116 90 V CB -0.597 31.264 31.823 0.062 0.000 0.954 90 V HN -0.062 8.183 8.190 0.091 0.000 0.473 91 G N 6.608 115.372 108.800 -0.060 0.000 2.307 91 G HA2 -0.258 3.592 3.960 -0.184 0.000 0.210 91 G HA3 -0.258 3.708 3.960 0.010 0.000 0.210 91 G C -0.714 173.698 174.900 -0.813 0.000 1.005 91 G CA -0.265 44.701 45.100 -0.223 0.000 0.634 91 G HN -0.241 8.003 8.290 -0.076 0.000 0.496 92 S N 2.847 118.224 115.700 -0.539 0.000 2.632 92 S HA 0.417 4.167 4.470 -1.201 0.000 0.267 92 S C -1.473 172.972 174.600 -0.258 0.000 1.276 92 S CA -0.755 57.135 58.200 -0.517 0.000 0.998 92 S CB 0.636 63.868 63.200 0.054 0.000 0.953 92 S HN -0.248 7.778 8.310 -0.172 0.181 0.547 93 P HA -0.021 4.475 4.420 0.127 0.000 0.275 93 P C -1.570 175.502 177.300 -0.381 0.000 1.270 93 P CA -0.125 62.929 63.100 -0.077 0.000 0.791 93 P CB 0.773 32.484 31.700 0.019 0.000 1.089 94 F N -1.531 118.413 119.950 -0.010 0.000 2.460 94 F HA 0.202 4.708 4.527 -0.034 0.000 0.341 94 F C -0.773 175.004 175.800 -0.038 0.000 1.130 94 F CA -0.780 57.190 58.000 -0.050 0.000 0.962 94 F CB 3.265 42.188 39.000 -0.128 0.000 1.171 94 F HN 0.191 8.593 8.300 0.169 0.000 0.436 95 K N 6.198 126.675 120.400 0.128 0.000 2.267 95 K HA 0.257 4.768 4.320 0.083 -0.141 0.282 95 K C -1.046 175.624 176.600 0.117 0.000 1.078 95 K CA -0.545 55.797 56.287 0.091 0.000 0.903 95 K CB 0.806 33.331 32.500 0.042 0.000 1.111 95 K HN 0.553 8.864 8.250 0.101 0.000 0.475 96 A N 7.331 130.232 122.820 0.135 0.000 2.260 96 A HA 0.249 4.644 4.320 0.143 0.011 0.312 96 A C -1.905 175.799 177.584 0.201 0.000 1.321 96 A CA -1.375 50.764 52.037 0.169 0.000 0.928 96 A CB 1.369 20.488 19.000 0.197 0.000 1.158 96 A HN 0.901 9.132 8.150 0.136 0.000 0.542 97 K N 7.739 128.230 120.400 0.152 0.000 2.268 97 K HA 0.543 5.141 4.320 0.132 -0.199 0.276 97 K C -0.930 175.763 176.600 0.156 0.000 1.080 97 K CA -1.022 55.344 56.287 0.133 0.000 0.910 97 K CB 1.177 33.726 32.500 0.081 0.000 1.163 97 K HN -0.259 8.068 8.250 0.129 0.000 0.465 98 V N 9.129 129.170 119.914 0.212 0.000 2.439 98 V HA 0.184 4.539 4.120 0.157 -0.141 0.282 98 V C -0.857 175.321 176.094 0.140 0.000 1.039 98 V CA -1.182 61.237 62.300 0.197 0.000 0.913 98 V CB 0.476 32.470 31.823 0.285 0.000 0.983 98 V HN 0.722 9.066 8.190 0.256 0.000 0.460 99 T N 6.338 120.952 114.554 0.099 0.000 2.948 99 T HA 0.256 4.649 4.350 0.071 0.000 0.285 99 T C -1.541 173.198 174.700 0.065 0.000 1.019 99 T CA -2.123 60.020 62.100 0.072 0.000 1.013 99 T CB 2.110 71.010 68.868 0.053 0.000 1.117 99 T HN 0.144 8.439 8.240 0.093 0.000 0.533 100 G N 0.372 109.203 108.800 0.051 0.000 2.497 100 G HA2 -0.190 3.791 3.960 0.035 0.000 0.686 100 G HA3 -0.190 3.796 3.960 0.045 0.000 0.686 100 G C -2.787 172.139 174.900 0.045 0.000 1.288 100 G CA -0.713 44.414 45.100 0.044 0.000 0.899 100 G HN -0.169 8.148 8.290 0.046 0.000 0.608 101 P HA 0.060 4.499 4.420 0.033 0.000 0.271 101 P C -0.809 176.516 177.300 0.042 0.000 1.218 101 P CA -0.725 62.396 63.100 0.034 0.000 0.780 101 P CB 0.967 32.683 31.700 0.026 0.000 0.901 102 R N 0.892 121.418 120.500 0.042 0.000 2.480 102 R HA -0.196 4.182 4.340 0.064 0.000 0.303 102 R C -0.748 175.578 176.300 0.042 0.000 0.985 102 R CA 1.023 57.152 56.100 0.049 0.000 1.051 102 R CB -0.106 30.219 30.300 0.043 0.000 0.935 102 R HN 0.235 8.527 8.270 0.036 0.000 0.410 103 L N 5.044 126.296 121.223 0.048 0.000 2.372 103 L HA 0.193 4.552 4.340 0.031 0.000 0.273 103 L C -1.128 175.766 176.870 0.039 0.000 0.989 103 L CA -0.970 53.893 54.840 0.037 0.000 0.841 103 L CB 1.843 43.921 42.059 0.032 0.000 1.225 103 L HN -0.006 8.261 8.230 0.061 0.000 0.414 104 S N 2.995 118.715 115.700 0.033 0.000 2.659 104 S HA 0.310 4.801 4.470 0.035 0.000 0.312 104 S C 0.044 174.657 174.600 0.023 0.000 1.114 104 S CA -0.833 57.386 58.200 0.032 0.000 1.063 104 S CB 1.076 64.296 63.200 0.035 0.000 0.996 104 S HN 0.253 8.581 8.310 0.029 0.000 0.478 105 G N 3.663 112.475 108.800 0.020 0.000 2.384 105 G HA2 0.345 4.313 3.960 0.013 0.000 0.316 105 G HA3 0.345 4.312 3.960 0.011 0.000 0.316 105 G C -0.733 174.174 174.900 0.013 0.000 1.160 105 G CA -0.310 44.798 45.100 0.014 0.000 0.936 105 G HN 0.419 8.722 8.290 0.021 0.000 0.455 106 S N 2.834 118.541 115.700 0.012 0.000 2.384 106 S HA -0.074 4.404 4.470 0.012 0.000 0.217 106 S C 0.383 174.988 174.600 0.008 0.000 1.041 106 S CA 0.844 59.051 58.200 0.011 0.000 0.948 106 S CB 0.322 63.528 63.200 0.011 0.000 0.872 106 S HN 0.359 8.676 8.310 0.011 0.000 0.512 107 G N 0.166 108.970 108.800 0.006 0.000 2.322 107 G HA2 0.132 4.094 3.960 0.004 0.000 0.295 107 G HA3 0.132 4.095 3.960 0.004 0.000 0.295 107 G C -2.860 172.042 174.900 0.004 0.000 1.369 107 G CA -0.672 44.430 45.100 0.004 0.000 0.821 107 G HN -0.156 8.139 8.290 0.007 0.000 0.536 108 P HA 0.283 4.704 4.420 0.002 0.000 0.271 108 P C -1.230 176.072 177.300 0.003 0.000 1.218 108 P CA -0.465 62.636 63.100 0.002 0.000 0.780 108 P CB 1.489 33.190 31.700 0.001 0.000 0.901 109 S N -0.794 114.908 115.700 0.003 0.000 2.655 109 S HA 0.032 4.504 4.470 0.003 0.000 0.231 109 S C 0.656 175.257 174.600 0.002 0.000 1.044 109 S CA 0.123 58.325 58.200 0.003 0.000 0.910 109 S CB 0.558 63.760 63.200 0.003 0.000 0.833 109 S HN 0.070 8.382 8.310 0.003 0.000 0.581 110 S N 1.121 116.822 115.700 0.002 0.000 2.646 110 S HA 0.191 4.662 4.470 0.002 0.000 0.276 110 S C -0.464 174.137 174.600 0.001 0.000 1.222 110 S CA -0.159 58.042 58.200 0.002 0.000 1.014 110 S CB 0.348 63.549 63.200 0.002 0.000 0.991 110 S HN -0.320 7.992 8.310 0.002 0.000 0.533 111 G N 0.000 108.801 108.800 0.001 0.000 5.446 111 G HA2 0.000 nan 3.960 nan 0.000 0.244 111 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 111 G CA 0.000 45.100 45.100 0.000 0.000 0.502 111 G HN 0.000 8.291 8.290 0.001 0.000 0.925