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 1ujr_1_A DATA FIRST_RESID 1 DATA SEQUENCE PSSGSSGFLD KPTLLSPEEL KAASRGNGEY AWYYEGRNGW WQYDERTSRE DATA SEQUENCE LEDAFSKGKK NTEMLIAGFL YVADLENMVQ YRRNEHGRRR KIKRDIIDIP DATA SEQUENCE KKGVSGPSSG 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 P HA 0.000 4.420 4.420 0.000 0.000 0.216 1 P C 0.000 177.300 177.300 0.000 0.000 1.155 1 P CA 0.000 63.100 63.100 0.001 0.000 0.800 1 P CB 0.000 31.701 31.700 0.001 0.000 0.726 2 S N -0.185 115.515 115.700 -0.000 0.000 2.671 2 S HA 0.840 5.310 4.470 -0.000 0.000 0.299 2 S C -1.091 173.509 174.600 -0.001 0.000 1.116 2 S CA -0.737 57.463 58.200 -0.001 0.000 0.912 2 S CB 2.485 65.684 63.200 -0.002 0.000 1.130 2 S HN 0.631 8.941 8.310 -0.000 0.000 0.501 3 S N -0.145 115.555 115.700 -0.001 0.000 2.636 3 S HA 0.200 4.669 4.470 -0.002 0.000 0.266 3 S C -1.530 173.068 174.600 -0.003 0.000 1.147 3 S CA -0.310 57.889 58.200 -0.001 0.000 0.815 3 S CB 1.025 64.226 63.200 0.001 0.000 1.119 3 S HN 0.372 8.681 8.310 -0.002 0.000 0.470 4 G N 0.497 109.294 108.800 -0.005 0.000 2.627 4 G HA2 0.149 4.105 3.960 -0.007 0.000 0.680 4 G HA3 0.149 4.104 3.960 -0.009 0.000 0.680 4 G C -1.841 173.049 174.900 -0.017 0.000 1.341 4 G CA -0.584 44.510 45.100 -0.009 0.000 0.835 4 G HN 0.465 8.752 8.290 -0.004 0.000 0.643 5 S N 0.551 116.235 115.700 -0.027 0.000 3.472 5 S HA 0.426 4.874 4.470 -0.036 0.000 0.247 5 S C 0.912 175.479 174.600 -0.056 0.000 1.084 5 S CA 0.787 58.961 58.200 -0.043 0.000 0.795 5 S CB 1.363 64.531 63.200 -0.054 0.000 0.892 5 S HN 0.446 8.741 8.310 -0.026 0.000 0.513 6 S N -2.643 113.017 115.700 -0.067 0.000 6.009 6 S HA 0.287 4.726 4.470 -0.050 0.000 0.104 6 S C -0.858 173.699 174.600 -0.072 0.000 1.171 6 S CA 1.049 59.205 58.200 -0.074 0.000 1.364 6 S CB 0.270 63.408 63.200 -0.104 0.000 1.747 6 S HN 0.255 8.528 8.310 -0.061 0.000 0.498 7 G N 0.353 109.082 108.800 -0.119 0.000 2.318 7 G HA2 -0.003 3.949 3.960 -0.013 0.000 0.367 7 G HA3 -0.003 3.951 3.960 -0.009 0.000 0.367 7 G C -2.195 172.598 174.900 -0.178 0.000 1.260 7 G CA -0.752 44.307 45.100 -0.068 0.000 1.055 7 G HN -0.024 8.158 8.290 -0.180 0.000 0.484 8 F N -1.494 118.457 119.950 0.002 0.000 2.664 8 F HA 0.796 5.324 4.527 0.002 0.000 0.329 8 F C 0.228 176.029 175.800 0.002 0.000 1.090 8 F CA -0.560 57.441 58.000 0.002 0.000 0.978 8 F CB 2.343 41.344 39.000 0.002 0.000 1.378 8 F HN 0.257 8.671 8.300 0.190 0.000 0.495 9 L N -0.294 121.119 121.223 0.316 0.000 2.862 9 L HA 0.225 4.635 4.340 0.118 0.000 0.169 9 L C -1.017 175.920 176.870 0.112 0.000 1.164 9 L CA 0.259 55.192 54.840 0.155 0.000 0.858 9 L CB 0.465 42.590 42.059 0.109 0.000 1.329 9 L HN -0.057 8.466 8.230 0.489 0.000 0.514 10 D N -1.000 119.466 120.400 0.109 0.000 10.944 10 D HA -0.160 4.496 4.640 0.028 0.000 0.358 10 D C -1.202 175.112 176.300 0.023 0.000 3.120 10 D CA 0.967 54.985 54.000 0.031 0.000 2.629 10 D CB 0.789 41.568 40.800 -0.034 0.000 1.169 10 D HN -0.428 8.041 8.370 0.165 0.000 0.937 11 K N 0.584 120.989 120.400 0.008 0.000 2.557 11 K HA 0.220 4.546 4.320 0.008 0.000 0.261 11 K C -2.606 173.994 176.600 -0.001 0.000 0.932 11 K CA -1.699 54.593 56.287 0.008 0.000 0.829 11 K CB 1.795 34.304 32.500 0.015 0.000 1.358 11 K HN -0.042 8.207 8.250 -0.002 0.000 0.430 12 P HA 0.197 4.612 4.420 -0.009 0.000 0.277 12 P C -0.820 176.478 177.300 -0.002 0.000 1.276 12 P CA -0.711 62.386 63.100 -0.005 0.000 0.788 12 P CB 0.555 32.252 31.700 -0.004 0.000 1.114 13 T N 0.795 115.347 114.554 -0.003 0.000 2.907 13 T HA 0.127 4.477 4.350 -0.000 0.000 0.284 13 T C -0.880 173.820 174.700 -0.000 0.000 1.004 13 T CA 0.405 62.504 62.100 -0.002 0.000 1.063 13 T CB 0.838 69.704 68.868 -0.003 0.000 0.992 13 T HN -0.032 8.205 8.240 -0.005 0.000 0.483 14 L N 5.163 126.386 121.223 0.001 0.000 3.693 14 L HA 0.143 4.484 4.340 0.001 0.000 0.357 14 L C -1.738 175.133 176.870 0.002 0.000 1.330 14 L CA 0.053 54.894 54.840 0.002 0.000 1.046 14 L CB 0.316 42.377 42.059 0.003 0.000 1.407 14 L HN 0.124 8.354 8.230 0.002 0.000 0.614 15 L N -3.721 117.503 121.223 0.001 0.000 0.598 15 L HA -0.258 4.083 4.340 0.001 0.000 0.356 15 L C -0.323 176.548 176.870 0.003 0.000 1.008 15 L CA 0.730 55.571 54.840 0.001 0.000 1.223 15 L CB 0.013 42.072 42.059 0.001 0.000 0.045 15 L HN -0.379 7.851 8.230 0.001 0.000 0.093 16 S N -0.220 115.482 115.700 0.002 0.000 2.576 16 S HA 0.099 4.571 4.470 0.004 0.000 0.272 16 S C 0.150 174.752 174.600 0.003 0.000 1.352 16 S CA -1.271 56.931 58.200 0.003 0.000 1.021 16 S CB 0.824 64.025 63.200 0.002 0.000 0.887 16 S HN 0.145 8.456 8.310 0.001 0.000 0.542 17 P HA 0.021 4.444 4.420 0.006 0.000 0.237 17 P C 0.556 177.858 177.300 0.004 0.000 1.178 17 P CA 1.226 64.329 63.100 0.005 0.000 0.766 17 P CB 0.186 31.890 31.700 0.007 0.000 0.876 18 E N -0.336 119.865 120.200 0.002 0.000 2.127 18 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 18 E C 1.651 178.251 176.600 -0.000 0.000 0.964 18 E CA 2.805 59.205 56.400 0.000 0.000 0.832 18 E CB -0.027 29.672 29.700 -0.001 0.000 0.790 18 E HN -0.484 7.819 8.360 0.002 0.057 0.465 19 E N 0.469 120.669 120.200 0.000 0.000 2.160 19 E HA -0.320 4.029 4.350 -0.001 0.000 0.195 19 E C 2.341 178.941 176.600 0.000 0.000 0.991 19 E CA 3.049 59.449 56.400 -0.000 0.000 0.810 19 E CB -0.053 29.647 29.700 0.000 0.000 0.742 19 E HN -0.350 8.010 8.360 0.000 0.000 0.466 20 L N -2.565 118.659 121.223 0.002 0.000 2.084 20 L HA -0.160 4.181 4.340 0.002 0.000 0.202 20 L C 1.327 178.199 176.870 0.003 0.000 1.074 20 L CA 1.917 56.758 54.840 0.003 0.000 0.757 20 L CB 0.204 42.265 42.059 0.004 0.000 0.918 20 L HN -0.733 7.486 8.230 0.002 0.013 0.444 21 K N -0.111 120.291 120.400 0.003 0.000 2.242 21 K HA -0.418 3.905 4.320 0.005 0.000 0.206 21 K C 2.148 178.748 176.600 0.000 0.000 1.045 21 K CA 2.982 59.270 56.287 0.002 0.000 0.930 21 K CB -0.728 31.773 32.500 0.001 0.000 0.726 21 K HN -0.678 7.574 8.250 0.003 0.000 0.462 22 A N -1.176 121.644 122.820 -0.001 0.000 1.870 22 A HA -0.290 4.027 4.320 -0.005 0.000 0.219 22 A C 1.544 179.128 177.584 -0.001 0.000 1.224 22 A CA 2.874 54.909 52.037 -0.002 0.000 0.650 22 A CB -0.935 18.064 19.000 -0.002 0.000 0.836 22 A HN -0.194 7.827 8.150 -0.001 0.129 0.454 23 A N -3.708 119.112 122.820 0.001 0.000 1.901 23 A HA -0.134 4.187 4.320 0.002 0.000 0.210 23 A C 2.063 179.651 177.584 0.006 0.000 1.208 23 A CA 1.627 53.666 52.037 0.003 0.000 0.644 23 A CB 0.033 19.035 19.000 0.004 0.000 0.863 23 A HN -0.399 7.752 8.150 0.001 0.000 0.454 24 S N -0.878 114.826 115.700 0.006 0.000 2.421 24 S HA -0.453 4.022 4.470 0.009 0.000 0.239 24 S C 1.722 176.328 174.600 0.011 0.000 1.054 24 S CA 3.640 61.845 58.200 0.008 0.000 1.035 24 S CB -0.471 62.733 63.200 0.008 0.000 0.840 24 S HN 0.100 8.412 8.310 0.005 0.000 0.475 25 R N -0.454 120.051 120.500 0.008 0.000 2.132 25 R HA -0.404 3.942 4.340 0.010 0.000 0.233 25 R C 2.309 178.618 176.300 0.015 0.000 1.125 25 R CA 3.425 59.530 56.100 0.008 0.000 0.914 25 R CB -0.355 29.945 30.300 -0.001 0.000 0.845 25 R HN 0.034 8.181 8.270 0.005 0.126 0.431 26 G N -4.773 104.035 108.800 0.013 0.000 2.545 26 G HA2 0.028 4.005 3.960 0.028 0.000 0.212 26 G HA3 0.028 3.998 3.960 0.016 0.000 0.212 26 G C 0.840 175.757 174.900 0.029 0.000 1.144 26 G CA 0.278 45.391 45.100 0.021 0.000 0.813 26 G HN -0.361 7.934 8.290 0.008 0.000 0.531 27 N N 0.933 119.646 118.700 0.020 0.000 2.550 27 N HA -0.115 4.640 4.740 0.025 0.000 0.186 27 N C 2.209 177.731 175.510 0.020 0.000 1.110 27 N CA 2.026 55.088 53.050 0.021 0.000 0.912 27 N CB 0.359 38.855 38.487 0.014 0.000 0.968 27 N HN 0.387 8.668 8.380 0.015 0.108 0.448 28 G N 0.729 109.541 108.800 0.020 0.000 2.629 28 G HA2 -0.044 3.921 3.960 0.008 0.000 0.213 28 G HA3 -0.044 4.117 3.960 0.014 -0.192 0.213 28 G C -0.873 174.031 174.900 0.008 0.000 1.425 28 G CA 0.957 46.065 45.100 0.013 0.000 0.929 28 G HN -0.022 8.052 8.290 0.022 0.229 0.527 29 E N -4.262 115.946 120.200 0.013 0.000 2.281 29 E HA 0.285 4.650 4.350 0.026 0.000 0.255 29 E C -1.967 174.668 176.600 0.058 0.000 1.229 29 E CA -0.597 55.792 56.400 -0.017 0.000 0.908 29 E CB 4.355 33.970 29.700 -0.141 0.000 1.670 29 E HN 0.207 8.500 8.360 0.027 0.083 0.480 30 Y N -2.782 117.557 120.300 0.066 0.000 2.633 30 Y HA 0.539 5.263 4.550 0.047 -0.146 0.339 30 Y C -1.817 174.150 175.900 0.111 0.000 1.045 30 Y CA -2.418 55.720 58.100 0.063 0.000 1.098 30 Y CB 2.526 41.013 38.460 0.046 0.000 1.296 30 Y HN 0.111 8.064 8.280 -0.546 0.000 0.494 31 A N -2.055 121.022 122.820 0.429 0.000 2.608 31 A HA 0.298 4.938 4.320 0.533 0.000 0.292 31 A C -3.206 174.597 177.584 0.365 0.000 1.066 31 A CA 0.093 52.368 52.037 0.397 0.000 0.676 31 A CB 2.998 22.108 19.000 0.183 0.000 1.277 31 A HN 0.874 9.231 8.150 0.345 0.000 0.413 32 W N -1.972 119.512 121.300 0.307 0.000 2.496 32 W HA 0.231 5.195 4.660 0.331 -0.106 0.327 32 W C -1.500 175.211 176.519 0.319 0.000 1.086 32 W CA -1.181 56.396 57.345 0.386 0.000 1.222 32 W CB 2.152 31.854 29.460 0.404 0.000 1.304 32 W HN 0.219 8.864 8.180 0.774 0.000 0.547 33 Y N 0.054 120.614 120.300 0.434 0.000 2.350 33 Y HA 0.595 5.440 4.550 0.185 -0.184 0.338 33 Y C -1.050 175.112 175.900 0.436 0.000 0.961 33 Y CA -1.525 56.735 58.100 0.267 0.000 1.100 33 Y CB 3.536 42.046 38.460 0.083 0.000 1.179 33 Y HN 0.939 9.458 8.280 0.587 0.114 0.454 34 Y N 0.426 120.853 120.300 0.211 0.000 2.360 34 Y HA 0.774 5.758 4.550 0.426 -0.179 0.337 34 Y C -0.666 175.326 175.900 0.153 0.000 1.039 34 Y CA -3.740 54.477 58.100 0.195 0.000 1.109 34 Y CB 2.088 40.413 38.460 -0.224 0.000 1.201 34 Y HN 1.114 9.286 8.280 -0.030 0.090 0.458 35 E N 4.808 124.922 120.200 -0.144 0.000 2.534 35 E HA -0.264 3.590 4.350 -1.125 -0.179 0.264 35 E C 0.122 176.545 176.600 -0.294 0.000 0.981 35 E CA 1.454 57.468 56.400 -0.643 0.000 0.948 35 E CB 0.830 30.099 29.700 -0.718 0.000 0.934 35 E HN 0.401 8.637 8.360 -0.019 0.112 0.459 36 G N 4.165 112.780 108.800 -0.309 0.000 3.137 36 G HA2 0.263 4.271 3.960 0.080 0.000 0.196 36 G HA3 0.263 4.323 3.960 0.168 0.000 0.196 36 G C -0.829 174.055 174.900 -0.027 0.000 1.135 36 G CA 0.099 45.187 45.100 -0.021 0.000 0.803 36 G HN 0.681 8.580 8.290 -0.463 0.114 0.619 37 R N 0.773 121.330 120.500 0.096 0.000 2.046 37 R HA -0.086 4.262 4.340 0.013 0.000 0.223 37 R C 2.207 178.492 176.300 -0.024 0.000 1.179 37 R CA 1.468 57.597 56.100 0.049 0.000 0.952 37 R CB -0.776 29.595 30.300 0.119 0.000 0.843 37 R HN 0.197 8.633 8.270 0.278 0.000 0.439 38 N N -1.686 116.999 118.700 -0.024 0.000 2.043 38 N HA -0.189 4.518 4.740 -0.056 0.000 0.193 38 N C 0.348 175.764 175.510 -0.156 0.000 1.037 38 N CA 1.889 54.879 53.050 -0.100 0.000 0.851 38 N CB 0.097 38.480 38.487 -0.173 0.000 1.027 38 N HN 0.131 8.553 8.380 0.070 0.000 0.422 39 G N -3.736 104.916 108.800 -0.247 0.000 4.103 39 G HA2 0.061 3.834 3.960 -0.312 0.000 0.123 39 G HA3 0.061 3.954 3.960 -0.113 0.000 0.123 39 G C -2.545 172.042 174.900 -0.522 0.000 1.189 39 G CA -0.154 44.776 45.100 -0.284 0.000 1.111 39 G HN -0.197 7.905 8.290 -0.314 0.000 0.399 40 W N -0.289 120.809 121.300 -0.336 0.000 2.864 40 W HA 0.463 5.093 4.660 -0.268 -0.130 0.343 40 W C -1.416 174.845 176.519 -0.429 0.000 1.109 40 W CA -0.735 56.437 57.345 -0.288 0.000 1.192 40 W CB 3.100 32.466 29.460 -0.156 0.000 1.426 40 W HN -0.294 7.826 8.180 -0.100 0.000 0.529 41 W N -0.573 120.551 121.300 -0.294 0.000 2.915 41 W HA 0.278 4.886 4.660 -0.086 0.000 0.337 41 W C -1.695 174.555 176.519 -0.448 0.000 1.102 41 W CA -1.132 55.938 57.345 -0.459 0.000 1.224 41 W CB 4.166 33.093 29.460 -0.888 0.000 1.416 41 W HN 0.729 8.553 8.180 -0.393 0.119 0.503 42 Q N 2.117 121.909 119.800 -0.012 0.000 2.261 42 Q HA 0.234 4.271 4.340 -0.783 -0.167 0.252 42 Q C 0.073 176.088 176.000 0.025 0.000 0.915 42 Q CA -0.252 55.307 55.803 -0.405 0.000 0.915 42 Q CB 1.857 30.266 28.738 -0.549 0.000 1.204 42 Q HN 0.064 8.559 8.270 0.374 0.000 0.421 43 Y N 6.366 126.737 120.300 0.118 0.000 2.153 43 Y HA -0.228 4.390 4.550 0.113 0.000 0.383 43 Y C 0.336 176.252 175.900 0.027 0.000 1.281 43 Y CA 1.319 59.474 58.100 0.092 0.000 1.804 43 Y CB 0.144 38.637 38.460 0.055 0.000 1.546 43 Y HN -0.137 8.235 8.280 0.152 0.000 0.694 44 D N -1.114 119.403 120.400 0.196 0.000 2.113 44 D HA -0.157 4.521 4.640 0.062 0.000 0.206 44 D C 0.266 176.607 176.300 0.070 0.000 0.979 44 D CA 2.499 56.548 54.000 0.081 0.000 0.862 44 D CB 0.584 41.403 40.800 0.032 0.000 1.013 44 D HN 0.030 8.537 8.370 0.228 0.000 0.455 45 E N -5.514 114.719 120.200 0.054 0.000 1.448 45 E HA -0.037 4.346 4.350 0.055 0.000 0.223 45 E C 1.019 177.620 176.600 0.002 0.000 1.059 45 E CA 0.836 57.255 56.400 0.032 0.000 1.247 45 E CB -0.128 29.578 29.700 0.011 0.000 4.496 45 E HN -0.148 8.235 8.360 0.039 0.000 0.768 46 R N 0.271 120.757 120.500 -0.024 0.000 2.057 46 R HA -0.085 4.234 4.340 -0.035 0.000 0.224 46 R C 1.559 177.788 176.300 -0.118 0.000 1.136 46 R CA 3.711 59.780 56.100 -0.052 0.000 0.968 46 R CB -0.109 30.163 30.300 -0.046 0.000 0.863 46 R HN -0.133 8.126 8.270 -0.018 0.000 0.433 47 T N 0.757 115.219 114.554 -0.154 0.000 2.751 47 T HA -0.241 3.949 4.350 -0.267 0.000 0.268 47 T C 1.972 176.365 174.700 -0.511 0.000 1.045 47 T CA 3.787 65.703 62.100 -0.306 0.000 1.142 47 T CB -0.648 68.049 68.868 -0.285 0.000 0.851 47 T HN 0.104 8.284 8.240 -0.100 0.000 0.474 48 S N -0.149 115.322 115.700 -0.383 0.000 2.406 48 S HA -0.219 3.759 4.470 -0.819 0.000 0.224 48 S C 1.726 176.190 174.600 -0.226 0.000 1.030 48 S CA 3.441 61.407 58.200 -0.391 0.000 0.958 48 S CB -0.468 62.785 63.200 0.088 0.000 0.811 48 S HN -0.051 8.125 8.310 -0.189 0.021 0.489 49 R N 1.526 121.991 120.500 -0.058 0.000 2.226 49 R HA -0.284 4.167 4.340 0.185 0.000 0.246 49 R C 2.532 178.804 176.300 -0.048 0.000 1.161 49 R CA 3.553 59.672 56.100 0.032 0.000 0.997 49 R CB -0.562 29.746 30.300 0.013 0.000 0.870 49 R HN -0.601 7.535 8.270 -0.058 0.099 0.465 50 E N -0.978 119.110 120.200 -0.188 0.000 2.140 50 E HA -0.066 4.213 4.350 -0.118 0.000 0.191 50 E C 2.199 178.605 176.600 -0.323 0.000 0.973 50 E CA 2.472 58.748 56.400 -0.208 0.000 0.829 50 E CB -0.376 29.194 29.700 -0.217 0.000 0.781 50 E HN -0.467 7.698 8.360 -0.254 0.042 0.466 51 L N -0.795 120.040 121.223 -0.647 0.000 2.131 51 L HA -0.340 3.506 4.340 -0.823 0.000 0.210 51 L C 2.416 178.869 176.870 -0.696 0.000 1.092 51 L CA 3.272 57.415 54.840 -1.161 0.000 0.759 51 L CB -0.747 39.926 42.059 -2.310 0.000 0.903 51 L HN -0.554 7.150 8.230 -0.707 0.102 0.435 52 E N -0.324 119.778 120.200 -0.163 0.000 2.060 52 E HA -0.229 4.619 4.350 0.830 0.000 0.189 52 E C 1.988 178.705 176.600 0.195 0.000 0.974 52 E CA 3.506 60.135 56.400 0.383 0.000 0.808 52 E CB -0.029 29.930 29.700 0.432 0.000 0.768 52 E HN 0.135 8.348 8.360 -0.221 0.015 0.453 53 D N 0.455 120.907 120.400 0.086 0.000 2.116 53 D HA -0.297 4.378 4.640 0.058 0.000 0.193 53 D C 2.282 178.600 176.300 0.030 0.000 0.998 53 D CA 3.452 57.479 54.000 0.046 0.000 0.836 53 D CB -0.450 40.359 40.800 0.014 0.000 0.951 53 D HN -0.398 7.897 8.370 0.055 0.108 0.449 54 A N -0.749 122.078 122.820 0.013 0.000 1.845 54 A HA -0.234 4.094 4.320 0.014 0.000 0.215 54 A C 1.730 179.383 177.584 0.116 0.000 1.195 54 A CA 3.189 55.242 52.037 0.028 0.000 0.616 54 A CB -0.706 18.279 19.000 -0.026 0.000 0.832 54 A HN 0.386 8.398 8.150 -0.037 0.116 0.443 55 F N 0.183 120.147 119.950 0.022 0.000 2.063 55 F HA -0.313 4.427 4.527 0.095 -0.157 0.298 55 F C 1.892 177.735 175.800 0.072 0.000 1.109 55 F CA 1.564 59.628 58.000 0.106 0.000 1.212 55 F CB -0.407 38.770 39.000 0.294 0.000 0.973 55 F HN -0.594 7.863 8.300 0.261 0.000 0.480 56 S N -1.281 114.310 115.700 -0.181 0.000 2.344 56 S HA -0.385 3.713 4.470 -0.619 0.000 0.217 56 S C 2.402 176.898 174.600 -0.173 0.000 1.033 56 S CA 2.911 60.922 58.200 -0.315 0.000 1.017 56 S CB 0.127 63.238 63.200 -0.149 0.000 0.941 56 S HN 0.385 8.608 8.310 0.064 0.127 0.430 57 K N -1.591 118.768 120.400 -0.069 0.000 2.144 57 K HA -0.309 3.986 4.320 -0.042 0.000 0.209 57 K C 1.251 177.827 176.600 -0.041 0.000 1.047 57 K CA 1.932 58.195 56.287 -0.040 0.000 0.927 57 K CB 0.422 32.915 32.500 -0.011 0.000 0.716 57 K HN 0.298 8.409 8.250 -0.034 0.119 0.454 58 G N -5.598 103.183 108.800 -0.032 0.000 2.318 58 G HA2 -0.288 3.654 3.960 -0.030 0.000 0.172 58 G HA3 -0.288 3.666 3.960 -0.010 0.000 0.172 58 G C -0.400 174.530 174.900 0.049 0.000 1.002 58 G CA -0.508 44.588 45.100 -0.007 0.000 0.697 58 G HN -0.049 8.135 8.290 -0.019 0.095 0.483 59 K N 0.824 121.257 120.400 0.056 0.000 2.485 59 K HA -0.210 4.143 4.320 0.055 0.000 0.277 59 K C -0.408 176.261 176.600 0.115 0.000 0.990 59 K CA 0.795 57.123 56.287 0.068 0.000 0.994 59 K CB 0.735 33.260 32.500 0.043 0.000 0.906 59 K HN -0.304 7.969 8.250 0.039 0.000 0.488 60 K N 1.056 121.516 120.400 0.101 0.000 2.190 60 K HA -0.103 4.314 4.320 0.163 0.000 0.202 60 K C -1.124 175.538 176.600 0.102 0.000 1.045 60 K CA 2.322 58.682 56.287 0.121 0.000 0.976 60 K CB 0.662 33.226 32.500 0.107 0.000 0.849 60 K HN 0.434 8.731 8.250 0.079 0.000 0.468 61 N N -3.386 115.362 118.700 0.080 0.000 2.399 61 N HA 0.308 5.173 4.740 0.051 -0.095 0.280 61 N C -1.035 174.488 175.510 0.023 0.000 1.008 61 N CA -1.094 51.994 53.050 0.064 0.000 0.894 61 N CB 1.510 40.067 38.487 0.116 0.000 1.273 61 N HN -0.596 7.829 8.380 0.076 0.000 0.486 62 T N 3.106 117.640 114.554 -0.033 0.000 2.807 62 T HA 0.302 4.635 4.350 -0.029 0.000 0.279 62 T C -1.473 173.180 174.700 -0.078 0.000 0.993 62 T CA -1.898 60.166 62.100 -0.060 0.000 0.970 62 T CB 2.202 71.005 68.868 -0.107 0.000 0.950 62 T HN 0.929 9.131 8.240 -0.064 0.000 0.441 63 E N 8.399 128.572 120.200 -0.044 0.000 2.197 63 E HA 0.202 4.526 4.350 -0.043 0.000 0.281 63 E C -1.076 175.500 176.600 -0.040 0.000 0.995 63 E CA -0.611 55.771 56.400 -0.030 0.000 0.808 63 E CB 0.688 30.393 29.700 0.008 0.000 1.093 63 E HN 0.310 8.654 8.360 -0.027 0.000 0.394 64 M N 1.839 121.423 119.600 -0.027 0.000 2.535 64 M HA 0.497 4.952 4.480 -0.041 0.000 0.314 64 M C -1.979 174.354 176.300 0.055 0.000 1.153 64 M CA -0.892 54.393 55.300 -0.024 0.000 0.924 64 M CB 3.513 36.058 32.600 -0.092 0.000 1.710 64 M HN 0.879 9.053 8.290 -0.006 0.112 0.451 65 L N 4.033 125.282 121.223 0.043 0.000 2.318 65 L HA 0.589 5.162 4.340 0.140 -0.149 0.277 65 L C -1.196 175.732 176.870 0.098 0.000 1.008 65 L CA -0.908 53.984 54.840 0.087 0.000 0.846 65 L CB 0.446 42.531 42.059 0.044 0.000 1.220 65 L HN 0.144 8.377 8.230 0.006 0.000 0.423 66 I N 4.846 125.534 120.570 0.197 0.000 3.244 66 I HA 0.149 4.352 4.170 0.055 0.000 0.314 66 I C 0.324 176.546 176.117 0.176 0.000 1.043 66 I CA -1.588 59.800 61.300 0.147 0.000 1.099 66 I CB 1.288 39.355 38.000 0.112 0.000 1.449 66 I HN 0.741 9.079 8.210 0.349 0.082 0.625 67 A N 2.865 125.760 122.820 0.125 0.000 2.522 67 A HA -0.228 4.142 4.320 0.083 0.000 0.285 67 A C 0.481 178.193 177.584 0.214 0.000 1.222 67 A CA 1.278 53.390 52.037 0.125 0.000 0.931 67 A CB -2.223 16.827 19.000 0.083 0.000 1.003 67 A HN 0.194 8.383 8.150 0.065 0.000 0.560 68 G N 1.592 110.476 108.800 0.139 0.000 2.366 68 G HA2 -0.316 3.661 3.960 0.029 0.000 0.299 68 G HA3 -0.316 3.675 3.960 0.052 0.000 0.299 68 G C -1.227 173.722 174.900 0.081 0.000 1.020 68 G CA 0.308 45.456 45.100 0.080 0.000 1.026 68 G HN -0.264 8.083 8.290 0.095 0.000 0.512 69 F N -0.550 119.418 119.950 0.030 0.000 2.831 69 F HA 0.196 4.673 4.527 -0.084 0.000 0.346 69 F C -1.908 173.884 175.800 -0.013 0.000 1.224 69 F CA -1.033 56.970 58.000 0.005 0.000 1.048 69 F CB 3.215 42.341 39.000 0.210 0.000 1.339 69 F HN 0.028 8.394 8.300 0.246 0.082 0.514 70 L N 5.798 126.987 121.223 -0.057 0.000 2.407 70 L HA -0.020 4.347 4.340 0.045 0.000 0.282 70 L C -0.991 175.798 176.870 -0.135 0.000 1.110 70 L CA 0.203 55.013 54.840 -0.050 0.000 0.863 70 L CB -1.598 40.404 42.059 -0.094 0.000 1.207 70 L HN 0.407 8.510 8.230 -0.211 0.000 0.454 71 Y N 5.336 125.660 120.300 0.040 0.000 2.509 71 Y HA 0.074 4.706 4.550 0.029 -0.064 0.341 71 Y C -1.138 174.719 175.900 -0.072 0.000 1.038 71 Y CA -0.750 57.351 58.100 0.002 0.000 1.089 71 Y CB 4.380 42.833 38.460 -0.012 0.000 1.241 71 Y HN 1.127 9.447 8.280 0.234 0.100 0.468 72 V N 1.159 121.087 119.914 0.024 0.000 2.482 72 V HA 0.170 4.233 4.120 -0.094 0.000 0.295 72 V C -2.189 173.595 176.094 -0.516 0.000 1.026 72 V CA -0.743 61.444 62.300 -0.187 0.000 0.856 72 V CB 2.895 34.696 31.823 -0.038 0.000 1.001 72 V HN 1.065 9.179 8.190 0.050 0.106 0.424 73 A N 6.813 129.438 122.820 -0.326 0.000 2.276 73 A HA 0.433 4.638 4.320 -0.355 -0.098 0.316 73 A C -2.463 174.981 177.584 -0.233 0.000 1.229 73 A CA -1.866 49.991 52.037 -0.300 0.000 0.851 73 A CB 2.545 21.413 19.000 -0.221 0.000 1.165 73 A HN 1.159 9.089 8.150 -0.212 0.092 0.513 74 D N 4.821 125.113 120.400 -0.180 0.000 2.381 74 D HA 0.424 5.079 4.640 0.025 0.000 0.235 74 D C 0.345 176.694 176.300 0.081 0.000 1.068 74 D CA -0.852 53.160 54.000 0.021 0.000 0.832 74 D CB 2.505 43.432 40.800 0.211 0.000 1.101 74 D HN 0.517 8.647 8.370 -0.209 0.114 0.515 75 L N 5.304 126.579 121.223 0.087 0.000 2.240 75 L HA -0.071 4.356 4.340 0.144 0.000 0.211 75 L C 1.750 178.687 176.870 0.112 0.000 1.106 75 L CA 2.481 57.391 54.840 0.117 0.000 0.793 75 L CB -0.054 42.089 42.059 0.139 0.000 0.927 75 L HN 0.998 9.176 8.230 0.075 0.097 0.446 76 E N 0.141 120.415 120.200 0.124 0.000 2.070 76 E HA -0.335 4.083 4.350 0.114 0.000 0.197 76 E C 0.781 177.447 176.600 0.110 0.000 1.004 76 E CA 2.590 59.061 56.400 0.118 0.000 0.805 76 E CB -0.333 29.439 29.700 0.121 0.000 0.744 76 E HN -0.397 8.175 8.360 0.128 -0.135 0.451 77 N N -5.252 113.528 118.700 0.133 0.000 2.236 77 N HA 0.026 4.832 4.740 0.109 0.000 0.196 77 N C -1.013 174.582 175.510 0.141 0.000 1.114 77 N CA -0.199 52.931 53.050 0.133 0.000 0.859 77 N CB 0.528 39.110 38.487 0.159 0.000 0.982 77 N HN -0.171 8.302 8.380 0.154 0.000 0.493 78 M N -4.310 115.376 119.600 0.143 0.000 2.353 78 M HA -0.420 4.202 4.480 0.183 -0.032 0.202 78 M C -2.633 173.803 176.300 0.226 0.000 0.434 78 M CA 1.108 56.510 55.300 0.170 0.000 0.477 78 M CB -2.281 30.392 32.600 0.121 0.000 1.592 78 M HN -0.504 7.749 8.290 0.135 0.117 0.895 79 V N -6.478 113.556 119.914 0.200 0.000 3.076 79 V HA 0.756 5.158 4.120 0.251 -0.132 0.311 79 V C -2.597 173.557 176.094 0.100 0.000 1.346 79 V CA -2.676 59.747 62.300 0.204 0.000 1.056 79 V CB 4.292 36.248 31.823 0.223 0.000 1.093 79 V HN 0.440 8.634 8.190 0.168 0.097 0.468 80 Q N -4.235 115.614 119.800 0.080 0.000 2.281 80 Q HA 0.699 4.928 4.340 -0.401 -0.130 0.263 80 Q C -1.694 174.323 176.000 0.028 0.000 0.989 80 Q CA -0.913 54.830 55.803 -0.100 0.000 0.852 80 Q CB 2.921 31.655 28.738 -0.006 0.000 1.337 80 Q HN 0.629 8.994 8.270 0.160 0.000 0.418 81 Y N -1.105 119.298 120.300 0.171 0.000 2.562 81 Y HA 0.785 5.594 4.550 0.171 -0.157 0.343 81 Y C -1.297 174.668 175.900 0.108 0.000 1.025 81 Y CA -3.584 54.604 58.100 0.147 0.000 1.082 81 Y CB 3.062 41.588 38.460 0.111 0.000 1.264 81 Y HN 1.144 8.708 8.280 -1.194 0.000 0.478 82 R N 1.311 121.933 120.500 0.202 0.000 2.489 82 R HA -0.079 4.095 4.340 -0.276 0.000 0.287 82 R C 0.764 176.971 176.300 -0.154 0.000 1.053 82 R CA 0.288 56.322 56.100 -0.109 0.000 1.036 82 R CB 0.616 30.809 30.300 -0.178 0.000 0.966 82 R HN 0.570 8.970 8.270 0.215 0.000 0.432 83 R N 5.873 126.264 120.500 -0.180 0.000 2.136 83 R HA -0.368 3.917 4.340 -0.091 0.000 0.242 83 R C 1.181 177.240 176.300 -0.401 0.000 1.131 83 R CA 3.513 59.499 56.100 -0.190 0.000 0.937 83 R CB -0.260 29.972 30.300 -0.113 0.000 0.863 83 R HN 0.689 8.713 8.270 -0.209 0.120 0.435 84 N N -3.085 115.445 118.700 -0.282 0.000 2.220 84 N HA -0.038 4.620 4.740 -0.137 0.000 0.182 84 N C 0.186 175.588 175.510 -0.180 0.000 1.023 84 N CA 2.074 55.005 53.050 -0.198 0.000 0.856 84 N CB 0.426 38.832 38.487 -0.136 0.000 0.997 84 N HN -0.153 8.079 8.380 -0.248 0.000 0.429 85 E N -0.062 120.038 120.200 -0.167 0.000 1.892 85 E HA 0.028 4.383 4.350 0.010 0.000 0.271 85 E C 0.046 176.629 176.600 -0.028 0.000 1.146 85 E CA -1.021 55.346 56.400 -0.053 0.000 1.096 85 E CB -1.455 28.230 29.700 -0.025 0.000 1.155 85 E HN -0.128 8.113 8.360 -0.198 0.000 0.458 86 H N 2.611 121.697 119.070 0.027 0.000 2.422 86 H HA -0.222 4.495 4.556 0.074 -0.116 0.298 86 H C 1.135 176.491 175.328 0.046 0.000 1.098 86 H CA 3.226 59.283 56.048 0.015 0.000 1.315 86 H CB 0.006 29.721 29.762 -0.080 0.000 1.382 86 H HN -0.204 8.153 8.280 0.173 0.027 0.523 87 G N -3.044 105.846 108.800 0.150 0.000 2.480 87 G HA2 -0.272 3.746 3.960 0.097 0.000 0.216 87 G HA3 -0.272 3.763 3.960 0.088 -0.022 0.216 87 G C -0.722 174.252 174.900 0.123 0.000 1.200 87 G CA 0.077 45.242 45.100 0.110 0.000 0.782 87 G HN 0.047 8.605 8.290 0.143 -0.182 0.554 88 R N 3.112 123.686 120.500 0.123 0.000 2.446 88 R HA -0.150 4.267 4.340 0.127 0.000 0.325 88 R C -1.139 175.284 176.300 0.204 0.000 0.997 88 R CA 0.945 57.133 56.100 0.146 0.000 1.010 88 R CB -0.927 29.460 30.300 0.145 0.000 0.946 88 R HN -0.865 7.820 8.270 0.103 -0.354 0.422 89 R N 1.498 122.116 120.500 0.195 0.000 2.692 89 R HA 0.961 5.568 4.340 0.259 -0.112 0.269 89 R C -1.692 174.707 176.300 0.165 0.000 1.030 89 R CA -1.349 54.889 56.100 0.229 0.000 0.882 89 R CB 3.772 34.254 30.300 0.304 0.000 1.250 89 R HN -0.042 8.321 8.270 0.154 0.000 0.465 90 R N -0.735 119.861 120.500 0.161 0.000 2.817 90 R HA 0.327 4.710 4.340 0.072 0.000 0.268 90 R C -2.133 174.253 176.300 0.144 0.000 1.027 90 R CA -2.445 53.723 56.100 0.113 0.000 0.928 90 R CB 4.975 35.345 30.300 0.117 0.000 1.228 90 R HN 0.777 9.051 8.270 0.179 0.103 0.469 91 K N -0.328 120.122 120.400 0.084 0.000 2.098 91 K HA 0.196 4.756 4.320 0.258 -0.085 0.257 91 K C -0.755 176.134 176.600 0.482 0.000 0.999 91 K CA -0.314 56.111 56.287 0.231 0.000 0.924 91 K CB 1.822 34.449 32.500 0.212 0.000 1.028 91 K HN 0.283 8.493 8.250 -0.067 0.000 0.466 92 I N -5.366 115.578 120.570 0.623 0.000 2.769 92 I HA 1.043 5.955 4.170 0.868 -0.221 0.298 92 I C -1.604 174.760 176.117 0.411 0.000 1.128 92 I CA -2.673 59.035 61.300 0.680 0.000 1.031 92 I CB 4.196 42.555 38.000 0.598 0.000 1.235 92 I HN 0.637 9.047 8.210 0.484 0.091 0.423 93 K N 2.701 123.217 120.400 0.193 0.000 2.535 93 K HA 0.518 4.714 4.320 -0.206 0.000 0.251 93 K C -1.402 175.076 176.600 -0.203 0.000 0.942 93 K CA -1.772 54.379 56.287 -0.226 0.000 0.798 93 K CB 4.449 36.493 32.500 -0.761 0.000 1.267 93 K HN 0.851 9.221 8.250 0.384 0.110 0.434 94 R N 5.405 125.623 120.500 -0.469 0.000 2.216 94 R HA 0.075 4.183 4.340 -0.579 -0.115 0.332 94 R C -1.072 175.042 176.300 -0.310 0.000 1.056 94 R CA 0.312 56.042 56.100 -0.618 0.000 0.901 94 R CB 0.461 30.127 30.300 -1.057 0.000 1.039 94 R HN 0.777 8.737 8.270 -0.516 0.000 0.456 95 D N 6.553 126.906 120.400 -0.078 0.000 2.374 95 D HA 0.301 4.848 4.640 -0.154 0.000 0.239 95 D C -1.644 174.700 176.300 0.074 0.000 0.991 95 D CA -1.755 52.219 54.000 -0.042 0.000 0.960 95 D CB 4.033 44.777 40.800 -0.093 0.000 1.284 95 D HN 0.586 9.011 8.370 0.092 0.000 0.512 96 I N 0.837 121.428 120.570 0.036 0.000 2.396 96 I HA -0.004 4.319 4.170 0.133 -0.074 0.292 96 I C -0.790 175.387 176.117 0.101 0.000 0.999 96 I CA 0.136 61.484 61.300 0.080 0.000 1.310 96 I CB 0.906 38.927 38.000 0.035 0.000 1.404 96 I HN 0.014 8.206 8.210 -0.031 0.000 0.496 97 I N 3.089 123.724 120.570 0.108 0.000 3.067 97 I HA 0.250 4.480 4.170 0.100 0.000 0.312 97 I C -1.876 174.269 176.117 0.047 0.000 1.073 97 I CA -2.718 58.637 61.300 0.091 0.000 1.016 97 I CB 4.111 42.172 38.000 0.103 0.000 1.227 97 I HN 0.612 8.751 8.210 0.110 0.137 0.456 98 D N 0.051 120.474 120.400 0.038 0.000 2.485 98 D HA 0.199 4.850 4.640 0.018 0.000 0.256 98 D C -1.375 174.932 176.300 0.012 0.000 1.141 98 D CA -1.215 52.798 54.000 0.022 0.000 0.942 98 D CB 0.028 40.841 40.800 0.021 0.000 1.003 98 D HN 0.159 8.558 8.370 0.049 0.000 0.507 99 I N 1.502 122.070 120.570 -0.004 0.000 2.460 99 I HA 0.306 4.474 4.170 -0.003 0.000 0.298 99 I C -1.016 175.093 176.117 -0.013 0.000 0.989 99 I CA -4.275 57.017 61.300 -0.014 0.000 1.173 99 I CB 1.269 39.245 38.000 -0.039 0.000 1.338 99 I HN -0.293 7.911 8.210 -0.011 0.000 0.456 100 P HA 0.199 4.617 4.420 -0.003 0.000 0.231 100 P C -1.012 176.282 177.300 -0.010 0.000 1.756 100 P CA -0.609 62.487 63.100 -0.005 0.000 0.990 100 P CB -1.469 30.230 31.700 -0.001 0.000 1.973 101 K N 2.904 123.295 120.400 -0.015 0.000 2.159 101 K HA -0.076 4.234 4.320 -0.016 0.000 0.210 101 K C 0.977 177.573 176.600 -0.006 0.000 1.026 101 K CA 0.855 57.132 56.287 -0.017 0.000 0.959 101 K CB 0.777 33.256 32.500 -0.035 0.000 0.890 101 K HN 0.112 8.294 8.250 -0.016 0.058 0.459 102 K N -1.930 118.469 120.400 -0.002 0.000 2.052 102 K HA -0.326 3.998 4.320 0.008 0.000 0.215 102 K C 1.672 178.274 176.600 0.004 0.000 1.053 102 K CA 2.583 58.873 56.287 0.005 0.000 0.934 102 K CB -0.115 32.390 32.500 0.009 0.000 0.717 102 K HN -0.075 8.173 8.250 -0.004 0.000 0.450 103 G N -4.585 104.216 108.800 0.002 0.000 2.672 103 G HA2 -0.219 3.743 3.960 0.003 0.000 0.218 103 G HA3 -0.219 3.742 3.960 0.002 0.000 0.218 103 G C 0.452 175.353 174.900 0.002 0.000 1.238 103 G CA 1.093 46.195 45.100 0.002 0.000 0.791 103 G HN 0.120 8.422 8.290 0.002 -0.012 0.606 104 V N -1.204 118.711 119.914 0.001 0.000 2.157 104 V HA 0.049 4.170 4.120 0.001 0.000 0.241 104 V C -0.800 175.295 176.094 0.001 0.000 1.349 104 V CA -0.860 61.440 62.300 0.001 0.000 1.319 104 V CB -1.010 30.813 31.823 -0.001 0.000 1.421 104 V HN -0.660 7.530 8.190 -0.001 0.000 0.501 105 S N 6.221 121.922 115.700 0.003 0.000 2.573 105 S HA -0.139 4.334 4.470 0.005 0.000 0.277 105 S C 0.605 175.207 174.600 0.004 0.000 1.346 105 S CA 1.632 59.835 58.200 0.004 0.000 1.034 105 S CB 0.558 63.761 63.200 0.005 0.000 0.879 105 S HN -0.290 7.994 8.310 0.003 0.028 0.528 106 G N 2.670 111.473 108.800 0.005 0.000 3.594 106 G HA2 0.158 4.121 3.960 0.004 0.000 0.295 106 G HA3 0.158 4.121 3.960 0.005 0.000 0.295 106 G C -2.445 172.460 174.900 0.007 0.000 1.576 106 G CA -0.531 44.572 45.100 0.005 0.000 0.661 106 G HN 0.190 8.484 8.290 0.007 0.000 0.452 107 P HA 0.653 5.079 4.420 0.009 0.000 0.274 107 P C -1.081 176.223 177.300 0.006 0.000 1.256 107 P CA -0.562 62.542 63.100 0.007 0.000 0.795 107 P CB 2.046 33.750 31.700 0.007 0.000 1.038 108 S N -1.726 113.978 115.700 0.006 0.000 2.661 108 S HA 0.268 4.741 4.470 0.005 0.000 0.285 108 S C -1.218 173.385 174.600 0.005 0.000 1.138 108 S CA -0.542 57.661 58.200 0.006 0.000 0.855 108 S CB 1.414 64.618 63.200 0.006 0.000 1.136 108 S HN -0.273 8.041 8.310 0.007 0.000 0.484 109 S N 1.951 117.653 115.700 0.004 0.000 2.564 109 S HA 0.150 4.622 4.470 0.003 0.000 0.278 109 S C 0.453 175.055 174.600 0.004 0.000 1.333 109 S CA 0.228 58.430 58.200 0.004 0.000 1.048 109 S CB 0.455 63.657 63.200 0.003 0.000 0.900 109 S HN -0.001 8.311 8.310 0.004 0.000 0.505 110 G N 0.000 108.802 108.800 0.003 0.000 5.446 110 G HA2 0.000 nan 3.960 nan 0.000 0.244 110 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 110 G CA 0.000 45.102 45.100 0.003 0.000 0.502 110 G HN 0.000 8.292 8.290 0.003 0.000 0.925