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 1wh7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSNP SSSGGTTKRF RTKFTAEQKE KMLAFAERLG WRIQKHDDVA DATA SEQUENCE VEQFCAETGV RRQVLKIWMH NNKNSGPSSG 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N -1.678 114.020 115.700 -0.003 0.000 4.476 2 S HA 0.063 4.532 4.470 -0.003 0.000 0.193 2 S C 0.291 174.889 174.600 -0.004 0.000 1.131 2 S CA 0.293 58.491 58.200 -0.003 0.000 1.198 2 S CB 0.658 63.856 63.200 -0.003 0.000 1.566 2 S HN -0.051 8.257 8.310 -0.003 0.000 0.507 3 S N 3.521 119.219 115.700 -0.004 0.000 2.563 3 S HA -0.110 4.358 4.470 -0.005 0.000 0.294 3 S C -0.236 174.361 174.600 -0.004 0.000 1.279 3 S CA 0.821 59.018 58.200 -0.005 0.000 1.069 3 S CB 0.249 63.446 63.200 -0.005 0.000 0.828 3 S HN -0.082 8.226 8.310 -0.004 0.000 0.497 4 G N 2.867 111.664 108.800 -0.005 0.000 3.025 4 G HA2 0.099 4.056 3.960 -0.004 0.000 0.305 4 G HA3 0.099 4.057 3.960 -0.004 0.000 0.305 4 G C -1.503 173.394 174.900 -0.005 0.000 1.568 4 G CA -0.148 44.950 45.100 -0.004 0.000 0.916 4 G HN -0.164 8.123 8.290 -0.005 0.000 0.502 5 S N 1.296 116.992 115.700 -0.006 0.000 3.339 5 S HA -0.211 4.255 4.470 -0.007 0.000 0.856 5 S C -1.591 173.005 174.600 -0.007 0.000 1.139 5 S CA 0.362 58.558 58.200 -0.006 0.000 1.044 5 S CB 0.641 63.838 63.200 -0.006 0.000 0.721 5 S HN -0.042 8.265 8.310 -0.006 0.000 0.267 6 S N 2.195 117.890 115.700 -0.008 0.000 2.580 6 S HA 0.039 4.505 4.470 -0.008 0.000 0.281 6 S C -0.459 174.135 174.600 -0.010 0.000 1.129 6 S CA 0.134 58.329 58.200 -0.008 0.000 0.862 6 S CB 0.932 64.127 63.200 -0.009 0.000 1.090 6 S HN 0.300 8.605 8.310 -0.008 0.000 0.451 7 G N 3.410 112.204 108.800 -0.011 0.000 2.484 7 G HA2 -0.134 3.818 3.960 -0.014 0.000 0.225 7 G HA3 -0.134 3.818 3.960 -0.014 0.000 0.225 7 G C -1.099 173.793 174.900 -0.012 0.000 1.250 7 G CA -0.553 44.539 45.100 -0.013 0.000 0.926 7 G HN 0.204 8.488 8.290 -0.010 0.000 0.581 8 S N 1.193 116.884 115.700 -0.014 0.000 3.516 8 S HA -0.237 4.225 4.470 -0.014 0.000 0.562 8 S C -1.539 173.053 174.600 -0.013 0.000 0.655 8 S CA 0.316 58.509 58.200 -0.013 0.000 1.400 8 S CB -0.013 63.181 63.200 -0.011 0.000 0.946 8 S HN 0.236 8.537 8.310 -0.015 0.000 0.871 9 N N 4.044 122.735 118.700 -0.015 0.000 2.577 9 N HA 0.258 4.991 4.740 -0.011 0.000 0.275 9 N C -2.368 173.133 175.510 -0.014 0.000 1.091 9 N CA -1.309 51.733 53.050 -0.014 0.000 0.843 9 N CB 0.852 39.329 38.487 -0.016 0.000 1.295 9 N HN 0.063 8.433 8.380 -0.017 0.000 0.530 10 P HA 0.210 4.622 4.420 -0.013 0.000 0.281 10 P C -1.269 176.025 177.300 -0.010 0.000 1.252 10 P CA -0.207 62.886 63.100 -0.011 0.000 0.778 10 P CB 0.865 32.559 31.700 -0.009 0.000 0.895 11 S N 1.855 117.548 115.700 -0.011 0.000 2.465 11 S HA 0.093 4.559 4.470 -0.006 0.000 0.186 11 S C -1.827 172.769 174.600 -0.007 0.000 0.839 11 S CA 0.639 58.834 58.200 -0.008 0.000 1.037 11 S CB -0.094 63.102 63.200 -0.008 0.000 1.407 11 S HN -0.035 8.268 8.310 -0.013 0.000 0.396 12 S N 4.168 119.864 115.700 -0.007 0.000 2.354 12 S HA 0.101 4.570 4.470 -0.001 0.000 0.306 12 S C -1.797 172.797 174.600 -0.010 0.000 0.900 12 S CA 0.938 59.134 58.200 -0.006 0.000 0.921 12 S CB 0.598 63.793 63.200 -0.008 0.000 1.209 12 S HN 0.071 8.377 8.310 -0.008 0.000 0.433 13 S N 4.929 120.622 115.700 -0.013 0.000 2.615 13 S HA 0.460 4.921 4.470 -0.015 0.000 0.269 13 S C -1.698 172.885 174.600 -0.028 0.000 1.161 13 S CA -0.257 57.932 58.200 -0.018 0.000 0.817 13 S CB 2.105 65.295 63.200 -0.017 0.000 1.131 13 S HN 0.132 8.434 8.310 -0.014 0.000 0.467 14 G N -0.359 108.424 108.800 -0.029 0.000 2.277 14 G HA2 -0.028 3.906 3.960 -0.044 0.000 0.272 14 G HA3 -0.028 3.902 3.960 -0.050 0.000 0.272 14 G C -1.530 173.351 174.900 -0.032 0.000 1.692 14 G CA -0.044 45.033 45.100 -0.040 0.000 0.926 14 G HN -0.084 8.192 8.290 -0.023 0.000 0.720 15 G N 2.175 110.956 108.800 -0.032 0.000 2.644 15 G HA2 0.366 4.312 3.960 -0.023 0.000 0.300 15 G HA3 0.366 4.314 3.960 -0.019 0.000 0.300 15 G C -0.275 174.607 174.900 -0.029 0.000 1.395 15 G CA 0.205 45.290 45.100 -0.025 0.000 0.964 15 G HN -0.016 8.253 8.290 -0.035 0.000 0.511 16 T N 0.561 115.096 114.554 -0.031 0.000 2.944 16 T HA 0.317 4.643 4.350 -0.039 0.000 0.284 16 T C -0.722 173.964 174.700 -0.022 0.000 1.010 16 T CA -0.806 61.272 62.100 -0.037 0.000 1.025 16 T CB 1.629 70.465 68.868 -0.054 0.000 1.079 16 T HN -0.156 8.067 8.240 -0.028 0.000 0.516 17 T N 1.226 115.769 114.554 -0.018 0.000 3.870 17 T HA -0.018 4.328 4.350 -0.005 0.000 0.278 17 T C -1.574 173.131 174.700 0.008 0.000 0.880 17 T CA 1.513 63.611 62.100 -0.004 0.000 1.182 17 T CB 0.670 69.540 68.868 0.002 0.000 1.010 17 T HN 0.424 8.648 8.240 -0.025 0.000 0.424 18 K N -0.241 120.172 120.400 0.022 0.000 3.438 18 K HA 0.301 4.656 4.320 0.058 0.000 0.171 18 K C -1.408 175.250 176.600 0.097 0.000 1.154 18 K CA 0.264 56.585 56.287 0.056 0.000 0.728 18 K CB 0.640 33.171 32.500 0.052 0.000 0.956 18 K HN 0.049 8.311 8.250 0.020 0.000 0.529 19 R N -0.023 120.535 120.500 0.096 0.000 2.734 19 R HA 0.272 4.760 4.340 0.247 0.000 0.271 19 R C -2.097 174.305 176.300 0.169 0.000 1.021 19 R CA -0.724 55.477 56.100 0.169 0.000 0.893 19 R CB 2.236 32.591 30.300 0.091 0.000 1.244 19 R HN -0.229 8.057 8.270 0.028 0.000 0.464 20 F N 2.237 122.194 119.950 0.012 0.000 2.402 20 F HA 0.342 4.883 4.527 0.023 0.000 0.355 20 F C -0.492 175.315 175.800 0.011 0.000 1.123 20 F CA -0.358 57.653 58.000 0.019 0.000 1.021 20 F CB 0.755 39.771 39.000 0.027 0.000 1.160 20 F HN 0.104 8.643 8.300 0.398 0.000 0.451 21 R N 5.500 126.038 120.500 0.063 0.000 4.200 21 R HA 0.102 4.482 4.340 0.068 0.000 0.288 21 R C -1.850 174.406 176.300 -0.074 0.000 1.035 21 R CA 0.202 56.317 56.100 0.025 0.000 1.305 21 R CB 1.970 32.282 30.300 0.020 0.000 1.269 21 R HN 0.415 8.660 8.270 -0.042 0.000 0.508 22 T N 1.485 115.970 114.554 -0.115 0.000 2.895 22 T HA 0.197 4.344 4.350 -0.339 0.000 0.283 22 T C -0.452 173.914 174.700 -0.556 0.000 1.014 22 T CA -0.811 61.064 62.100 -0.374 0.000 1.037 22 T CB 0.997 69.669 68.868 -0.327 0.000 1.006 22 T HN 0.084 8.305 8.240 -0.032 0.000 0.468 23 K N 3.378 123.335 120.400 -0.738 0.000 2.502 23 K HA 0.267 4.376 4.320 -0.352 0.000 0.254 23 K C -1.189 175.061 176.600 -0.584 0.000 0.947 23 K CA -0.664 55.326 56.287 -0.495 0.000 0.834 23 K CB 1.331 33.701 32.500 -0.216 0.000 1.112 23 K HN 0.229 8.045 8.250 -0.724 0.000 0.427 24 F N 1.431 121.419 119.950 0.062 0.000 2.631 24 F HA 0.299 4.833 4.527 0.012 0.000 0.328 24 F C -0.439 175.379 175.800 0.031 0.000 1.067 24 F CA -2.074 55.948 58.000 0.037 0.000 0.969 24 F CB 1.976 41.008 39.000 0.052 0.000 1.332 24 F HN 0.081 8.358 8.300 -0.038 0.000 0.490 25 T N 1.061 115.744 114.554 0.215 0.000 2.929 25 T HA 0.087 4.499 4.350 0.103 0.000 0.284 25 T C 0.891 175.646 174.700 0.092 0.000 1.014 25 T CA -2.363 59.803 62.100 0.109 0.000 1.051 25 T CB 1.799 70.699 68.868 0.054 0.000 1.028 25 T HN -0.218 8.152 8.240 0.217 0.000 0.485 26 A N 6.878 129.743 122.820 0.074 0.000 1.896 26 A HA -0.337 4.042 4.320 0.098 0.000 0.220 26 A C 1.851 179.453 177.584 0.031 0.000 1.206 26 A CA 3.768 55.846 52.037 0.067 0.000 0.647 26 A CB -0.424 18.608 19.000 0.052 0.000 0.828 26 A HN 0.728 8.918 8.150 0.067 0.000 0.455 27 E N -1.327 118.872 120.200 -0.002 0.000 2.068 27 E HA -0.465 3.862 4.350 -0.039 0.000 0.207 27 E C 2.415 178.960 176.600 -0.091 0.000 1.032 27 E CA 3.830 60.200 56.400 -0.050 0.000 0.839 27 E CB -0.631 29.023 29.700 -0.077 0.000 0.758 27 E HN 0.108 8.479 8.360 0.002 -0.010 0.457 28 Q N -1.527 118.207 119.800 -0.109 0.000 2.030 28 Q HA -0.384 3.784 4.340 -0.287 0.000 0.204 28 Q C 2.625 178.504 176.000 -0.202 0.000 0.986 28 Q CA 3.264 58.944 55.803 -0.207 0.000 0.843 28 Q CB -0.159 28.447 28.738 -0.221 0.000 0.904 28 Q HN -0.342 7.825 8.270 -0.065 0.064 0.420 29 K N -0.154 120.207 120.400 -0.064 0.000 2.020 29 K HA -0.406 3.907 4.320 -0.013 0.000 0.212 29 K C 2.570 179.200 176.600 0.051 0.000 1.050 29 K CA 3.647 59.965 56.287 0.052 0.000 0.929 29 K CB -0.459 32.172 32.500 0.217 0.000 0.714 29 K HN -0.069 8.135 8.250 0.016 0.056 0.443 30 E N -0.505 119.723 120.200 0.047 0.000 2.023 30 E HA -0.412 3.997 4.350 0.098 0.000 0.196 30 E C 2.475 179.094 176.600 0.032 0.000 1.003 30 E CA 3.235 59.668 56.400 0.055 0.000 0.809 30 E CB -0.197 29.526 29.700 0.037 0.000 0.755 30 E HN 0.501 8.756 8.360 0.038 0.128 0.449 31 K N -0.511 119.892 120.400 0.005 0.000 2.034 31 K HA -0.365 4.006 4.320 0.085 0.000 0.214 31 K C 2.675 179.365 176.600 0.149 0.000 1.051 31 K CA 3.254 59.595 56.287 0.089 0.000 0.931 31 K CB -0.195 32.280 32.500 -0.041 0.000 0.715 31 K HN 0.419 8.527 8.250 -0.036 0.120 0.446 32 M N -0.543 119.057 119.600 0.000 0.000 2.080 32 M HA -0.505 3.772 4.480 -0.339 0.000 0.260 32 M C 1.828 177.933 176.300 -0.325 0.000 1.068 32 M CA 4.481 59.537 55.300 -0.407 0.000 1.109 32 M CB -0.147 31.694 32.600 -1.265 0.000 1.342 32 M HN 0.586 8.704 8.290 -0.082 0.123 0.405 33 L N -1.511 119.679 121.223 -0.056 0.000 2.034 33 L HA -0.429 4.195 4.340 0.473 0.000 0.217 33 L C 2.374 179.237 176.870 -0.011 0.000 1.077 33 L CA 3.591 58.545 54.840 0.190 0.000 0.769 33 L CB -1.271 40.949 42.059 0.268 0.000 0.890 33 L HN 0.677 8.695 8.230 -0.041 0.187 0.435 34 A N -1.021 121.790 122.820 -0.014 0.000 1.850 34 A HA -0.173 4.136 4.320 -0.019 0.000 0.212 34 A C 1.831 179.355 177.584 -0.101 0.000 1.208 34 A CA 2.603 54.626 52.037 -0.024 0.000 0.609 34 A CB -0.560 18.462 19.000 0.037 0.000 0.860 34 A HN -0.115 7.964 8.150 0.017 0.082 0.448 35 F N 0.623 120.389 119.950 -0.306 0.000 2.063 35 F HA -0.564 3.753 4.527 -0.350 0.000 0.297 35 F C 1.576 177.062 175.800 -0.524 0.000 1.099 35 F CA 2.109 59.817 58.000 -0.486 0.000 1.220 35 F CB -0.305 38.099 39.000 -0.994 0.000 0.972 35 F HN 0.679 8.905 8.300 0.073 0.118 0.487 36 A N -3.174 119.262 122.820 -0.640 0.000 1.877 36 A HA -0.349 3.490 4.320 -0.801 0.000 0.216 36 A C 2.457 179.497 177.584 -0.906 0.000 1.186 36 A CA 3.378 54.852 52.037 -0.938 0.000 0.620 36 A CB -1.018 17.120 19.000 -1.437 0.000 0.822 36 A HN 0.790 8.506 8.150 -0.523 0.121 0.443 37 E N -2.037 117.728 120.200 -0.725 0.000 2.219 37 E HA -0.326 3.859 4.350 -0.274 0.000 0.198 37 E C 2.652 179.139 176.600 -0.187 0.000 0.998 37 E CA 2.781 58.993 56.400 -0.313 0.000 0.818 37 E CB -0.312 29.342 29.700 -0.076 0.000 0.741 37 E HN -0.524 7.383 8.360 -0.632 0.074 0.477 38 R N -2.020 118.333 120.500 -0.244 0.000 2.057 38 R HA -0.149 4.136 4.340 -0.092 0.000 0.224 38 R C 2.184 178.368 176.300 -0.193 0.000 1.136 38 R CA 2.100 58.099 56.100 -0.169 0.000 0.968 38 R CB 0.138 30.351 30.300 -0.145 0.000 0.863 38 R HN -0.205 7.699 8.270 -0.328 0.170 0.433 39 L N -3.449 117.565 121.223 -0.348 0.000 2.456 39 L HA -0.047 4.181 4.340 -0.187 0.000 0.224 39 L C 1.283 178.064 176.870 -0.148 0.000 1.148 39 L CA 1.008 55.671 54.840 -0.295 0.000 0.825 39 L CB 0.034 41.783 42.059 -0.516 0.000 0.937 39 L HN -0.080 7.838 8.230 -0.521 0.000 0.450 40 G N -3.569 105.151 108.800 -0.134 0.000 2.149 40 G HA2 -0.288 3.730 3.960 0.096 0.000 0.235 40 G HA3 -0.288 3.709 3.960 0.061 0.000 0.235 40 G C -0.347 174.673 174.900 0.200 0.000 1.018 40 G CA -0.409 44.717 45.100 0.043 0.000 0.728 40 G HN 0.166 8.159 8.290 -0.225 0.162 0.508 41 W N -4.830 116.443 121.300 -0.045 0.000 3.456 41 W HA -0.474 4.197 4.660 0.018 0.000 0.314 41 W C -2.488 174.021 176.519 -0.017 0.000 1.192 41 W CA 1.006 58.346 57.345 -0.008 0.000 0.654 41 W CB -1.774 27.690 29.460 0.007 0.000 2.251 41 W HN 0.289 8.138 8.180 -0.331 0.133 1.360 42 R N -4.286 116.253 120.500 0.064 0.000 2.584 42 R HA 0.188 4.569 4.340 0.068 0.000 0.276 42 R C -2.320 173.927 176.300 -0.088 0.000 1.046 42 R CA -1.731 54.386 56.100 0.028 0.000 0.906 42 R CB 3.247 33.579 30.300 0.054 0.000 1.215 42 R HN -1.152 6.956 8.270 -0.037 0.141 0.449 43 I N 2.762 123.277 120.570 -0.091 0.000 2.354 43 I HA 0.034 4.046 4.170 -0.264 0.000 0.292 43 I C -1.505 174.517 176.117 -0.158 0.000 0.989 43 I CA -0.675 60.522 61.300 -0.172 0.000 1.188 43 I CB 1.315 39.232 38.000 -0.138 0.000 1.342 43 I HN 0.306 8.494 8.210 -0.037 0.000 0.457 44 Q N 6.260 125.885 119.800 -0.292 0.000 2.699 44 Q HA 0.305 4.585 4.340 -0.100 0.000 0.240 44 Q C -1.156 174.711 176.000 -0.222 0.000 1.033 44 Q CA -1.509 54.161 55.803 -0.222 0.000 0.938 44 Q CB 2.568 31.216 28.738 -0.150 0.000 1.312 44 Q HN 0.526 8.897 8.270 -0.483 -0.391 0.507 45 K N -2.642 117.709 120.400 -0.081 0.000 2.211 45 K HA -0.268 4.025 4.320 -0.044 0.000 0.203 45 K C 1.769 178.353 176.600 -0.027 0.000 1.050 45 K CA 2.444 58.712 56.287 -0.032 0.000 0.945 45 K CB -0.093 32.420 32.500 0.022 0.000 0.732 45 K HN 0.310 8.557 8.250 -0.004 0.000 0.451 46 H N -3.212 115.849 119.070 -0.015 0.000 2.436 46 H HA 0.070 4.621 4.556 -0.008 0.000 0.294 46 H C 0.728 176.044 175.328 -0.020 0.000 1.048 46 H CA 1.807 57.846 56.048 -0.015 0.000 1.353 46 H CB -0.435 29.316 29.762 -0.018 0.000 1.414 46 H HN -0.006 8.253 8.280 -0.005 0.018 0.536 47 D N 1.794 121.821 120.400 -0.622 0.000 3.038 47 D HA 0.026 4.527 4.640 -0.231 0.000 0.243 47 D C -1.005 175.186 176.300 -0.182 0.000 1.245 47 D CA 0.931 54.693 54.000 -0.397 0.000 0.871 47 D CB -1.624 38.855 40.800 -0.535 0.000 1.089 47 D HN 0.321 8.011 8.370 -0.946 0.113 0.464 48 D N 0.177 120.524 120.400 -0.088 0.000 2.320 48 D HA -0.081 4.535 4.640 -0.041 0.000 0.228 48 D C 1.337 177.646 176.300 0.015 0.000 0.978 48 D CA 2.788 56.770 54.000 -0.030 0.000 0.905 48 D CB 1.161 41.953 40.800 -0.013 0.000 1.051 48 D HN -0.432 7.806 8.370 -0.064 0.094 0.471 49 V N 0.437 120.367 119.914 0.027 0.000 2.261 49 V HA -0.446 3.699 4.120 0.041 0.000 0.246 49 V C 1.469 177.613 176.094 0.083 0.000 1.047 49 V CA 4.277 66.605 62.300 0.047 0.000 1.015 49 V CB -0.447 31.401 31.823 0.042 0.000 0.642 49 V HN -0.187 8.016 8.190 0.022 0.000 0.446 50 A N -0.320 122.558 122.820 0.097 0.000 1.958 50 A HA -0.391 4.038 4.320 0.181 0.000 0.221 50 A C 2.223 180.011 177.584 0.339 0.000 1.178 50 A CA 3.324 55.475 52.037 0.189 0.000 0.642 50 A CB -1.250 17.835 19.000 0.142 0.000 0.816 50 A HN 0.306 8.496 8.150 0.066 0.000 0.453 51 V N -2.621 117.435 119.914 0.236 0.000 2.358 51 V HA -0.448 4.016 4.120 0.573 0.000 0.246 51 V C 1.998 178.220 176.094 0.213 0.000 1.047 51 V CA 4.725 67.198 62.300 0.290 0.000 1.035 51 V CB -0.426 31.464 31.823 0.111 0.000 0.658 51 V HN -0.172 7.973 8.190 0.108 0.110 0.452 52 E N -0.191 120.082 120.200 0.121 0.000 2.072 52 E HA -0.395 3.994 4.350 0.064 0.000 0.191 52 E C 2.789 179.419 176.600 0.050 0.000 0.985 52 E CA 3.858 60.300 56.400 0.070 0.000 0.801 52 E CB -0.499 29.226 29.700 0.043 0.000 0.750 52 E HN -0.729 7.595 8.360 0.100 0.096 0.452 53 Q N -0.932 118.907 119.800 0.065 0.000 2.084 53 Q HA -0.284 4.053 4.340 -0.004 0.000 0.202 53 Q C 2.668 178.649 176.000 -0.033 0.000 0.978 53 Q CA 3.212 59.028 55.803 0.023 0.000 0.844 53 Q CB 0.054 28.820 28.738 0.046 0.000 0.898 53 Q HN 0.667 8.873 8.270 0.094 0.121 0.426 54 F N 0.954 120.773 119.950 -0.219 0.000 2.102 54 F HA -0.314 3.909 4.527 -0.506 0.000 0.298 54 F C 1.421 177.025 175.800 -0.327 0.000 1.105 54 F CA 3.290 61.001 58.000 -0.483 0.000 1.239 54 F CB 0.353 38.738 39.000 -1.026 0.000 0.991 54 F HN -0.174 8.230 8.300 0.173 0.000 0.474 55 C N 1.084 120.340 119.300 -0.073 0.000 2.432 55 C HA -0.472 3.931 4.460 -0.178 -0.050 0.277 55 C C 2.318 177.208 174.990 -0.167 0.000 1.249 55 C CA 3.300 62.250 59.018 -0.115 0.000 1.725 55 C CB -0.613 27.126 27.740 -0.000 0.000 2.028 55 C HN 0.038 8.319 8.230 0.086 0.000 0.477 56 A N -1.182 121.566 122.820 -0.119 0.000 2.084 56 A HA -0.263 4.006 4.320 -0.085 0.000 0.221 56 A C 1.064 178.550 177.584 -0.162 0.000 1.161 56 A CA 2.636 54.607 52.037 -0.109 0.000 0.653 56 A CB -0.615 18.341 19.000 -0.072 0.000 0.802 56 A HN 0.225 8.221 8.150 -0.075 0.109 0.457 57 E N -2.747 117.296 120.200 -0.261 0.000 2.067 57 E HA -0.029 4.189 4.350 -0.221 0.000 0.194 57 E C 2.404 178.785 176.600 -0.364 0.000 0.950 57 E CA 1.140 57.352 56.400 -0.313 0.000 0.872 57 E CB 1.078 30.541 29.700 -0.394 0.000 0.877 57 E HN -0.311 7.672 8.360 -0.315 0.187 0.470 58 T N -4.637 109.566 114.554 -0.586 0.000 2.701 58 T HA -0.185 3.920 4.350 -0.408 0.000 0.263 58 T C 1.296 175.813 174.700 -0.304 0.000 1.040 58 T CA 1.862 63.647 62.100 -0.526 0.000 1.147 58 T CB 0.655 68.996 68.868 -0.878 0.000 0.865 58 T HN 0.282 8.002 8.240 -0.868 0.000 0.426 59 G N 0.705 109.341 108.800 -0.274 0.000 2.175 59 G HA2 -0.175 3.829 3.960 -0.112 0.000 0.182 59 G HA3 -0.175 3.724 3.960 -0.102 0.000 0.182 59 G C -0.460 174.393 174.900 -0.079 0.000 1.003 59 G CA -0.499 44.520 45.100 -0.134 0.000 0.666 59 G HN -0.442 7.564 8.290 -0.348 0.075 0.506 60 V N 0.914 120.754 119.914 -0.123 0.000 2.637 60 V HA -0.178 3.919 4.120 -0.038 0.000 0.296 60 V C 0.032 176.136 176.094 0.017 0.000 1.046 60 V CA 0.168 62.425 62.300 -0.072 0.000 1.066 60 V CB 0.294 32.017 31.823 -0.168 0.000 0.968 60 V HN -0.779 7.277 8.190 -0.223 0.000 0.483 61 R N 5.307 125.835 120.500 0.047 0.000 2.340 61 R HA 0.065 4.436 4.340 0.051 0.000 0.300 61 R C 1.447 177.792 176.300 0.076 0.000 1.069 61 R CA -0.642 55.495 56.100 0.062 0.000 0.984 61 R CB 0.793 31.134 30.300 0.068 0.000 1.003 61 R HN 0.208 8.518 8.270 0.068 0.000 0.459 62 R N 7.016 127.560 120.500 0.074 0.000 2.133 62 R HA -0.563 3.830 4.340 0.088 0.000 0.245 62 R C 1.643 177.990 176.300 0.077 0.000 1.137 62 R CA 5.057 61.201 56.100 0.073 0.000 0.947 62 R CB -0.411 29.920 30.300 0.052 0.000 0.865 62 R HN 0.843 9.152 8.270 0.065 0.000 0.437 63 Q N -2.499 117.345 119.800 0.073 0.000 2.061 63 Q HA -0.239 4.144 4.340 0.073 0.000 0.204 63 Q C 2.245 178.318 176.000 0.121 0.000 0.984 63 Q CA 2.971 58.823 55.803 0.081 0.000 0.846 63 Q CB -1.015 27.762 28.738 0.065 0.000 0.902 63 Q HN 0.595 8.911 8.270 0.062 -0.009 0.421 64 V N 0.650 120.644 119.914 0.133 0.000 2.295 64 V HA -0.451 3.801 4.120 0.220 0.000 0.246 64 V C 2.326 178.556 176.094 0.227 0.000 1.049 64 V CA 3.258 65.676 62.300 0.196 0.000 1.024 64 V CB -0.409 31.541 31.823 0.213 0.000 0.648 64 V HN -0.780 7.392 8.190 0.110 0.084 0.447 65 L N 1.023 122.333 121.223 0.145 0.000 1.976 65 L HA -0.271 4.150 4.340 0.136 0.000 0.209 65 L C 1.513 178.539 176.870 0.259 0.000 1.071 65 L CA 3.307 58.237 54.840 0.150 0.000 0.746 65 L CB -0.472 41.627 42.059 0.066 0.000 0.890 65 L HN 0.742 8.908 8.230 0.104 0.127 0.432 66 K N -1.117 119.385 120.400 0.170 0.000 2.089 66 K HA -0.352 4.057 4.320 0.148 0.000 0.210 66 K C 2.568 179.307 176.600 0.230 0.000 1.048 66 K CA 3.319 59.702 56.287 0.161 0.000 0.926 66 K CB -0.199 32.356 32.500 0.091 0.000 0.714 66 K HN 0.459 8.653 8.250 0.125 0.130 0.448 67 I N -1.640 119.071 120.570 0.236 0.000 2.439 67 I HA -0.328 3.975 4.170 0.221 0.000 0.251 67 I C 1.600 177.916 176.117 0.332 0.000 1.139 67 I CA 3.619 65.072 61.300 0.254 0.000 1.438 67 I CB 0.073 38.205 38.000 0.219 0.000 1.085 67 I HN -0.065 8.091 8.210 0.212 0.182 0.427 68 W N 1.148 122.559 121.300 0.184 0.000 2.335 68 W HA -0.418 4.377 4.660 0.225 0.000 0.311 68 W C 1.216 177.897 176.519 0.271 0.000 1.213 68 W CA 4.296 61.763 57.345 0.203 0.000 1.274 68 W CB -0.016 29.515 29.460 0.117 0.000 1.148 68 W HN 0.210 8.437 8.180 0.480 0.241 0.498 69 M N -2.726 117.224 119.600 0.583 0.000 2.065 69 M HA -0.518 4.482 4.480 0.867 0.000 0.259 69 M C 1.550 177.981 176.300 0.220 0.000 1.071 69 M CA 4.411 60.074 55.300 0.605 0.000 1.109 69 M CB -0.742 32.229 32.600 0.618 0.000 1.313 69 M HN 0.240 8.907 8.290 0.628 0.000 0.408 70 H N -1.098 118.044 119.070 0.120 0.000 2.492 70 H HA -0.366 4.185 4.556 -0.007 0.000 0.296 70 H C 1.027 176.311 175.328 -0.073 0.000 1.095 70 H CA 3.425 59.482 56.048 0.016 0.000 1.281 70 H CB 0.022 29.811 29.762 0.046 0.000 1.374 70 H HN -0.571 7.928 8.280 0.364 0.000 0.545 71 N N -5.298 113.359 118.700 -0.071 0.000 2.346 71 N HA 0.008 4.641 4.740 -0.178 0.000 0.225 71 N C -0.924 174.362 175.510 -0.374 0.000 1.144 71 N CA 0.662 53.602 53.050 -0.183 0.000 0.837 71 N CB -0.121 38.319 38.487 -0.078 0.000 1.069 71 N HN -0.448 7.785 8.380 0.034 0.167 0.487 72 N N -0.866 117.552 118.700 -0.470 0.000 2.591 72 N HA 0.065 4.491 4.740 -0.522 0.000 0.275 72 N C -1.077 173.978 175.510 -0.760 0.000 0.863 72 N CA 0.963 53.617 53.050 -0.660 0.000 1.019 72 N CB 2.763 40.702 38.487 -0.912 0.000 1.674 72 N HN 0.079 8.038 8.380 -0.411 0.174 1.001 73 K N 2.205 122.095 120.400 -0.850 0.000 2.393 73 K HA -0.238 3.456 4.320 -1.043 0.000 0.264 73 K C -0.803 175.505 176.600 -0.486 0.000 0.979 73 K CA 0.733 56.569 56.287 -0.753 0.000 0.893 73 K CB 0.318 32.538 32.500 -0.467 0.000 0.967 73 K HN 0.221 7.944 8.250 -0.706 0.104 0.521 74 N N 0.289 118.764 118.700 -0.375 0.000 2.276 74 N HA -0.266 4.321 4.740 -0.255 0.000 0.279 74 N C 0.472 175.834 175.510 -0.248 0.000 1.379 74 N CA 0.895 53.789 53.050 -0.260 0.000 0.886 74 N CB -0.944 37.434 38.487 -0.182 0.000 1.199 74 N HN 0.067 8.223 8.380 -0.372 0.000 0.493 75 S N 5.099 120.651 115.700 -0.247 0.000 2.380 75 S HA -0.226 4.048 4.470 -0.327 0.000 0.217 75 S C 1.076 175.581 174.600 -0.160 0.000 1.036 75 S CA 1.712 59.770 58.200 -0.236 0.000 1.050 75 S CB 0.244 63.327 63.200 -0.195 0.000 1.016 75 S HN 0.222 8.389 8.310 -0.239 0.000 0.419 76 G N 2.626 111.354 108.800 -0.120 0.000 2.765 76 G HA2 -0.114 3.805 3.960 -0.068 0.000 0.230 76 G HA3 -0.114 3.802 3.960 -0.074 0.000 0.230 76 G C -1.875 172.983 174.900 -0.071 0.000 1.238 76 G CA -0.825 44.226 45.100 -0.082 0.000 0.854 76 G HN -0.277 7.940 8.290 -0.121 0.000 0.579 77 P HA 0.083 4.486 4.420 -0.029 0.000 0.297 77 P C -1.495 175.786 177.300 -0.032 0.000 1.303 77 P CA -0.737 62.345 63.100 -0.031 0.000 0.753 77 P CB 0.841 32.530 31.700 -0.018 0.000 1.281 78 S N -1.459 114.228 115.700 -0.021 0.000 2.572 78 S HA 0.329 4.784 4.470 -0.025 0.000 0.274 78 S C -0.813 173.779 174.600 -0.013 0.000 1.150 78 S CA -0.615 57.573 58.200 -0.020 0.000 0.944 78 S CB 1.651 64.838 63.200 -0.021 0.000 1.071 78 S HN -0.049 8.252 8.310 -0.014 0.000 0.479 79 S N 1.829 117.521 115.700 -0.013 0.000 2.584 79 S HA 0.688 5.153 4.470 -0.009 0.000 0.270 79 S C 0.660 175.256 174.600 -0.007 0.000 1.346 79 S CA 1.221 59.415 58.200 -0.010 0.000 1.018 79 S CB 0.234 63.428 63.200 -0.010 0.000 0.899 79 S HN 0.895 9.195 8.310 -0.016 0.000 0.542 80 G N 0.000 108.797 108.800 -0.005 0.000 5.446 80 G HA2 0.000 nan 3.960 nan 0.000 0.244 80 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 80 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 80 G HN 0.000 8.287 8.290 -0.005 0.000 0.925