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 2yun_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRLC KALYSFQARQ DDELNLEKGD IVIIHEKKEE GWWFGSLNGK DATA SEQUENCE KGHFPAAYVE ELPSNAGNTA TKASGPSSG 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 2.248 117.946 115.700 -0.004 0.000 2.472 2 S HA 0.155 4.623 4.470 -0.003 0.000 0.303 2 S C -0.064 174.533 174.600 -0.005 0.000 1.099 2 S CA -0.630 57.568 58.200 -0.004 0.000 1.077 2 S CB 1.789 64.987 63.200 -0.004 0.000 1.031 2 S HN -0.200 8.107 8.310 -0.004 0.000 0.487 3 S N 4.081 119.778 115.700 -0.005 0.000 3.361 3 S HA -0.158 4.309 4.470 -0.006 0.000 0.396 3 S C 0.263 174.858 174.600 -0.008 0.000 1.165 3 S CA 0.749 58.946 58.200 -0.006 0.000 1.192 3 S CB 0.209 63.407 63.200 -0.004 0.000 0.843 3 S HN 0.567 8.875 8.310 -0.004 0.000 0.528 4 G N 2.475 111.269 108.800 -0.010 0.000 3.074 4 G HA2 0.021 3.972 3.960 -0.016 0.000 0.127 4 G HA3 0.021 3.971 3.960 -0.016 0.000 0.127 4 G C -1.443 173.446 174.900 -0.018 0.000 1.216 4 G CA 0.402 45.493 45.100 -0.015 0.000 1.390 4 G HN -0.151 8.134 8.290 -0.009 0.000 0.676 5 S N -0.433 115.255 115.700 -0.021 0.000 3.749 5 S HA -0.255 4.202 4.470 -0.023 0.000 0.348 5 S C -0.226 174.356 174.600 -0.029 0.000 1.045 5 S CA 0.285 58.472 58.200 -0.022 0.000 1.051 5 S CB -0.664 62.527 63.200 -0.016 0.000 0.898 5 S HN 0.201 8.498 8.310 -0.021 0.000 0.472 6 S N -0.274 115.402 115.700 -0.040 0.000 2.591 6 S HA 0.031 4.477 4.470 -0.040 0.000 0.235 6 S C 0.368 174.925 174.600 -0.072 0.000 1.074 6 S CA 0.521 58.692 58.200 -0.049 0.000 0.925 6 S CB 0.804 63.976 63.200 -0.048 0.000 0.818 6 S HN -0.337 7.947 8.310 -0.042 0.000 0.535 7 G N 1.638 110.382 108.800 -0.093 0.000 2.379 7 G HA2 0.208 4.092 3.960 -0.127 0.000 0.327 7 G HA3 0.208 4.057 3.960 -0.185 0.000 0.327 7 G C -1.103 173.749 174.900 -0.080 0.000 1.145 7 G CA -0.636 44.389 45.100 -0.125 0.000 0.905 7 G HN -0.432 7.808 8.290 -0.083 0.000 0.466 8 R N 0.628 121.085 120.500 -0.071 0.000 2.546 8 R HA 0.236 4.562 4.340 -0.024 0.000 0.266 8 R C -1.234 175.071 176.300 0.008 0.000 1.086 8 R CA -1.763 54.317 56.100 -0.033 0.000 1.160 8 R CB 1.323 31.592 30.300 -0.052 0.000 1.138 8 R HN -0.304 7.912 8.270 -0.092 0.000 0.567 9 L N -3.391 117.858 121.223 0.043 0.000 2.279 9 L HA 0.902 5.434 4.340 0.074 -0.148 0.262 9 L C -0.375 176.573 176.870 0.130 0.000 1.019 9 L CA -1.757 53.125 54.840 0.070 0.000 0.823 9 L CB 3.674 45.756 42.059 0.038 0.000 1.358 9 L HN 0.334 8.588 8.230 0.039 0.000 0.432 10 C N -5.084 114.291 119.300 0.126 0.000 3.303 10 C HA 0.479 5.137 4.460 0.133 -0.118 0.340 10 C C -2.752 172.274 174.990 0.059 0.000 1.274 10 C CA -1.552 57.554 59.018 0.147 0.000 1.234 10 C CB 3.728 31.655 27.740 0.311 0.000 1.532 10 C HN 0.268 8.550 8.230 0.086 0.000 0.483 11 K N 0.327 120.748 120.400 0.035 0.000 2.292 11 K HA 0.531 5.013 4.320 -0.022 -0.176 0.257 11 K C -1.024 175.560 176.600 -0.026 0.000 0.940 11 K CA -2.169 54.112 56.287 -0.010 0.000 0.811 11 K CB 3.484 35.974 32.500 -0.017 0.000 1.120 11 K HN 0.191 8.472 8.250 0.052 0.000 0.428 12 A N 7.070 129.865 122.820 -0.043 0.000 2.410 12 A HA 0.158 4.594 4.320 0.007 -0.112 0.292 12 A C -0.137 177.420 177.584 -0.045 0.000 1.232 12 A CA -0.330 51.697 52.037 -0.018 0.000 0.893 12 A CB -0.228 18.764 19.000 -0.013 0.000 1.131 12 A HN 0.576 8.695 8.150 -0.051 0.000 0.530 13 L N 4.009 125.183 121.223 -0.082 0.000 2.056 13 L HA -0.170 3.983 4.340 -0.312 0.000 0.207 13 L C 0.271 176.813 176.870 -0.548 0.000 1.078 13 L CA 2.573 57.192 54.840 -0.368 0.000 0.749 13 L CB 0.269 42.014 42.059 -0.523 0.000 0.901 13 L HN 0.398 8.537 8.230 -0.002 0.090 0.433 14 Y N -4.140 116.148 120.300 -0.019 0.000 2.409 14 Y HA 0.104 4.653 4.550 -0.001 0.000 0.343 14 Y C -1.293 174.727 175.900 0.200 0.000 0.973 14 Y CA -2.473 55.635 58.100 0.013 0.000 1.064 14 Y CB 1.948 40.297 38.460 -0.186 0.000 1.207 14 Y HN -0.842 7.587 8.280 0.249 0.000 0.452 15 S N 1.989 117.863 115.700 0.290 0.000 2.498 15 S HA -0.181 4.453 4.470 0.217 -0.034 0.281 15 S C -0.919 173.909 174.600 0.379 0.000 1.265 15 S CA 0.352 58.704 58.200 0.254 0.000 1.071 15 S CB 0.296 63.577 63.200 0.135 0.000 0.894 15 S HN 0.121 8.558 8.310 0.212 0.000 0.491 16 F N 6.072 126.113 119.950 0.151 0.000 2.421 16 F HA 0.152 4.734 4.527 0.093 0.000 0.337 16 F C -1.509 174.294 175.800 0.005 0.000 1.105 16 F CA -0.983 57.033 58.000 0.026 0.000 1.049 16 F CB 3.331 42.203 39.000 -0.214 0.000 1.139 16 F HN -0.058 8.333 8.300 0.345 0.116 0.479 17 Q N 7.482 126.823 119.800 -0.765 0.000 2.466 17 Q HA 0.129 4.300 4.340 -0.283 0.000 0.242 17 Q C -1.792 173.766 176.000 -0.736 0.000 1.046 17 Q CA -1.748 53.735 55.803 -0.533 0.000 0.841 17 Q CB 1.091 29.643 28.738 -0.310 0.000 1.193 17 Q HN 0.405 8.061 8.270 -1.023 0.000 0.508 18 A N 6.328 128.909 122.820 -0.400 0.000 2.500 18 A HA -0.150 4.082 4.320 -0.146 0.000 0.285 18 A C -0.154 177.370 177.584 -0.099 0.000 1.183 18 A CA 0.852 52.801 52.037 -0.146 0.000 0.851 18 A CB -0.210 18.842 19.000 0.086 0.000 1.091 18 A HN 0.672 8.692 8.150 -0.216 0.000 0.521 19 R N 2.090 122.532 120.500 -0.096 0.000 2.119 19 R HA -0.357 3.942 4.340 -0.069 0.000 0.246 19 R C -0.536 175.769 176.300 0.008 0.000 1.146 19 R CA 2.375 58.452 56.100 -0.039 0.000 0.962 19 R CB 0.134 30.434 30.300 0.000 0.000 0.863 19 R HN 0.385 8.580 8.270 -0.125 0.000 0.442 20 Q N -5.561 114.269 119.800 0.049 0.000 2.892 20 Q HA 0.147 4.510 4.340 0.038 0.000 0.307 20 Q C -1.052 174.998 176.000 0.084 0.000 1.039 20 Q CA -1.624 54.214 55.803 0.058 0.000 0.792 20 Q CB 2.197 30.972 28.738 0.062 0.000 1.504 20 Q HN -0.635 7.676 8.270 0.078 0.006 0.487 21 D N -1.448 118.998 120.400 0.077 0.000 2.218 21 D HA -0.317 4.373 4.640 0.084 0.000 0.204 21 D C 0.384 176.765 176.300 0.135 0.000 0.976 21 D CA 2.515 56.569 54.000 0.089 0.000 0.853 21 D CB 0.019 40.860 40.800 0.069 0.000 0.939 21 D HN 0.389 8.796 8.370 0.062 0.000 0.481 22 D N -2.518 117.971 120.400 0.149 0.000 2.116 22 D HA -0.272 4.501 4.640 0.223 0.000 0.193 22 D C 1.045 177.537 176.300 0.320 0.000 0.998 22 D CA 2.117 56.247 54.000 0.216 0.000 0.836 22 D CB -0.086 40.811 40.800 0.162 0.000 0.951 22 D HN 0.149 8.560 8.370 0.118 0.030 0.449 23 E N -2.312 118.070 120.200 0.303 0.000 2.351 23 E HA 0.186 4.985 4.350 0.477 -0.162 0.255 23 E C -0.236 176.561 176.600 0.329 0.000 1.188 23 E CA -1.192 55.446 56.400 0.396 0.000 0.940 23 E CB 1.385 31.373 29.700 0.480 0.000 1.094 23 E HN -0.682 7.823 8.360 0.242 0.000 0.474 24 L N 0.803 122.264 121.223 0.396 0.000 2.333 24 L HA 0.217 4.684 4.340 0.212 0.000 0.280 24 L C -1.646 175.420 176.870 0.328 0.000 1.004 24 L CA -1.267 53.757 54.840 0.307 0.000 0.820 24 L CB 3.042 45.304 42.059 0.339 0.000 1.247 24 L HN -0.140 8.306 8.230 0.487 0.076 0.416 25 N N 4.427 123.238 118.700 0.185 0.000 2.520 25 N HA -0.119 4.853 4.740 0.185 -0.121 0.273 25 N C -1.144 174.430 175.510 0.107 0.000 1.155 25 N CA 0.464 53.597 53.050 0.138 0.000 0.967 25 N CB 0.726 39.239 38.487 0.044 0.000 1.092 25 N HN 0.105 8.564 8.380 0.131 0.000 0.457 26 L N 2.715 124.023 121.223 0.142 0.000 2.341 26 L HA 0.361 4.700 4.340 -0.001 0.000 0.267 26 L C -1.473 175.446 176.870 0.082 0.000 1.009 26 L CA -0.915 53.968 54.840 0.071 0.000 0.819 26 L CB 3.261 45.358 42.059 0.063 0.000 1.323 26 L HN 0.302 8.545 8.230 0.215 0.116 0.425 27 E N 0.593 120.814 120.200 0.036 0.000 2.238 27 E HA 0.084 4.467 4.350 0.055 0.000 0.267 27 E C -1.774 174.837 176.600 0.019 0.000 0.887 27 E CA -2.544 53.876 56.400 0.033 0.000 0.769 27 E CB 3.364 33.070 29.700 0.011 0.000 1.187 27 E HN 0.010 8.372 8.360 0.002 0.000 0.416 28 K N 5.657 126.068 120.400 0.018 0.000 2.405 28 K HA -0.547 3.902 4.320 -0.030 -0.146 0.273 28 K C 0.723 177.303 176.600 -0.035 0.000 1.116 28 K CA 1.349 57.624 56.287 -0.020 0.000 1.155 28 K CB -0.746 31.737 32.500 -0.029 0.000 0.858 28 K HN 0.476 8.745 8.250 0.031 0.000 0.477 29 G N 6.201 114.972 108.800 -0.048 0.000 2.255 29 G HA2 -0.490 3.439 3.960 -0.052 0.000 0.239 29 G HA3 -0.490 3.445 3.960 -0.042 0.000 0.239 29 G C -1.401 173.478 174.900 -0.035 0.000 1.083 29 G CA -0.069 45.004 45.100 -0.045 0.000 0.826 29 G HN 0.763 9.019 8.290 -0.057 0.000 0.493 30 D N -0.061 120.316 120.400 -0.038 0.000 2.391 30 D HA 0.308 4.928 4.640 -0.035 0.000 0.245 30 D C -0.888 175.380 176.300 -0.055 0.000 1.069 30 D CA -1.186 52.788 54.000 -0.043 0.000 0.831 30 D CB 2.522 43.294 40.800 -0.047 0.000 1.204 30 D HN -0.641 7.705 8.370 -0.041 0.000 0.503 31 I N 4.324 124.868 120.570 -0.043 0.000 2.337 31 I HA 0.403 4.779 4.170 -0.029 -0.224 0.291 31 I C -0.308 175.778 176.117 -0.051 0.000 1.046 31 I CA -1.968 59.312 61.300 -0.035 0.000 1.324 31 I CB -0.808 37.182 38.000 -0.016 0.000 1.409 31 I HN 0.478 8.667 8.210 -0.035 0.000 0.494 32 V N 7.654 127.527 119.914 -0.068 0.000 2.483 32 V HA 0.290 4.481 4.120 -0.086 -0.123 0.295 32 V C -0.406 175.704 176.094 0.027 0.000 1.035 32 V CA -2.576 59.669 62.300 -0.093 0.000 0.896 32 V CB 1.607 33.221 31.823 -0.347 0.000 0.986 32 V HN 0.226 8.385 8.190 -0.053 0.000 0.447 33 I N 6.784 127.392 120.570 0.064 0.000 2.347 33 I HA -0.102 4.097 4.170 0.048 0.000 0.294 33 I C -0.283 175.939 176.117 0.174 0.000 1.090 33 I CA 0.062 61.414 61.300 0.086 0.000 1.314 33 I CB 0.063 38.101 38.000 0.064 0.000 1.423 33 I HN 0.796 8.930 8.210 0.046 0.103 0.503 34 I N 8.625 129.276 120.570 0.136 0.000 2.576 34 I HA -0.350 4.005 4.170 0.307 0.000 0.288 34 I C -0.336 175.796 176.117 0.026 0.000 1.126 34 I CA 1.395 62.778 61.300 0.139 0.000 1.362 34 I CB -1.339 36.665 38.000 0.006 0.000 1.419 34 I HN 0.681 8.859 8.210 0.095 0.089 0.533 35 H N 8.816 127.916 119.070 0.049 0.000 2.361 35 H HA 0.023 4.610 4.556 0.052 0.000 0.308 35 H C 0.483 175.863 175.328 0.087 0.000 1.053 35 H CA 2.703 58.801 56.048 0.083 0.000 1.377 35 H CB 1.979 31.832 29.762 0.151 0.000 1.434 35 H HN 0.743 9.106 8.280 0.312 0.105 0.548 36 E N -3.525 116.826 120.200 0.252 0.000 2.352 36 E HA 0.295 4.647 4.350 0.003 0.000 0.280 36 E C -2.265 174.321 176.600 -0.023 0.000 0.930 36 E CA -0.529 55.927 56.400 0.094 0.000 0.765 36 E CB 3.678 33.454 29.700 0.127 0.000 1.219 36 E HN -0.408 8.155 8.360 0.337 0.000 0.434 37 K N 0.957 121.258 120.400 -0.165 0.000 3.239 37 K HA 0.191 4.409 4.320 -0.171 0.000 0.204 37 K C -0.218 176.334 176.600 -0.081 0.000 1.126 37 K CA -0.603 55.522 56.287 -0.270 0.000 0.948 37 K CB 0.360 32.383 32.500 -0.796 0.000 0.818 37 K HN 0.374 8.537 8.250 -0.144 0.000 0.480 38 K N -0.820 119.571 120.400 -0.014 0.000 2.968 38 K HA 0.126 4.446 4.320 -0.000 0.000 0.249 38 K C -1.338 175.290 176.600 0.047 0.000 1.062 38 K CA 0.423 56.714 56.287 0.006 0.000 1.215 38 K CB -1.019 31.474 32.500 -0.012 0.000 1.097 38 K HN -0.166 8.080 8.250 -0.006 0.000 0.462 39 E N 0.155 120.424 120.200 0.115 0.000 2.429 39 E HA 0.140 4.558 4.350 0.113 0.000 0.276 39 E C -2.228 174.531 176.600 0.265 0.000 0.953 39 E CA -1.198 55.308 56.400 0.177 0.000 0.787 39 E CB 2.711 32.542 29.700 0.219 0.000 1.307 39 E HN -0.910 7.397 8.360 0.122 0.127 0.458 40 E N 1.703 122.073 120.200 0.284 0.000 1.932 40 E HA 0.038 4.515 4.350 0.212 0.000 0.275 40 E C 0.712 177.467 176.600 0.258 0.000 1.159 40 E CA 0.245 56.799 56.400 0.256 0.000 0.905 40 E CB -1.222 28.598 29.700 0.200 0.000 1.059 40 E HN 0.510 9.027 8.360 0.261 0.000 0.400 41 G N 4.003 112.915 108.800 0.187 0.000 2.498 41 G HA2 -0.374 3.502 3.960 -0.140 0.000 0.229 41 G HA3 -0.374 3.446 3.960 -0.232 0.000 0.229 41 G C -0.619 174.211 174.900 -0.118 0.000 1.156 41 G CA 0.289 45.340 45.100 -0.081 0.000 0.680 41 G HN -0.006 8.455 8.290 0.285 0.000 0.512 42 W N 2.928 124.270 121.300 0.070 0.000 2.666 42 W HA -0.114 4.626 4.660 -0.049 -0.109 0.365 42 W C -0.364 176.275 176.519 0.199 0.000 1.224 42 W CA 0.325 57.700 57.345 0.050 0.000 1.515 42 W CB -1.370 28.097 29.460 0.011 0.000 1.562 42 W HN -0.711 7.599 8.180 0.401 0.111 0.455 43 W N 3.208 124.389 121.300 -0.197 0.000 2.359 43 W HA 0.146 4.740 4.660 -0.110 0.000 0.344 43 W C -1.400 174.726 176.519 -0.656 0.000 1.170 43 W CA -2.006 55.098 57.345 -0.401 0.000 1.296 43 W CB 1.776 30.940 29.460 -0.493 0.000 1.197 43 W HN 0.958 9.120 8.180 -0.030 0.000 0.618 44 F N 0.734 120.493 119.950 -0.319 0.000 2.529 44 F HA 0.906 5.417 4.527 -0.368 -0.205 0.320 44 F C -1.451 174.390 175.800 0.068 0.000 1.118 44 F CA -2.393 55.468 58.000 -0.231 0.000 0.915 44 F CB 3.718 42.652 39.000 -0.110 0.000 1.161 44 F HN 0.480 8.799 8.300 0.031 0.000 0.445 45 G N 4.644 113.223 108.800 -0.368 0.000 2.349 45 G HA2 0.058 3.943 3.960 -0.095 0.000 0.294 45 G HA3 0.058 4.414 3.960 0.420 -0.145 0.294 45 G C -2.661 172.187 174.900 -0.086 0.000 1.380 45 G CA 0.514 45.616 45.100 0.003 0.000 0.811 45 G HN -0.052 7.892 8.290 -0.575 0.000 0.519 46 S N -0.734 114.970 115.700 0.007 0.000 2.451 46 S HA 0.687 5.228 4.470 -0.112 -0.139 0.301 46 S C 0.163 174.749 174.600 -0.023 0.000 1.116 46 S CA -2.389 55.780 58.200 -0.052 0.000 1.093 46 S CB 1.819 64.998 63.200 -0.036 0.000 1.017 46 S HN -0.271 8.174 8.310 0.225 0.000 0.482 47 L N 7.401 128.588 121.223 -0.060 0.000 2.121 47 L HA 0.197 4.474 4.340 -0.104 0.000 0.200 47 L C -0.241 176.605 176.870 -0.039 0.000 1.132 47 L CA 1.647 56.441 54.840 -0.078 0.000 0.782 47 L CB 0.614 42.616 42.059 -0.094 0.000 0.940 47 L HN 0.073 8.269 8.230 -0.058 0.000 0.458 48 N N -1.812 116.872 118.700 -0.028 0.000 2.535 48 N HA 0.120 4.853 4.740 -0.013 0.000 0.294 48 N C 0.119 175.624 175.510 -0.008 0.000 1.408 48 N CA -0.401 52.640 53.050 -0.015 0.000 0.927 48 N CB -0.012 38.467 38.487 -0.014 0.000 1.276 48 N HN 0.098 8.461 8.380 -0.029 0.000 0.505 49 G N -0.824 107.971 108.800 -0.008 0.000 2.184 49 G HA2 -0.268 3.694 3.960 0.004 0.000 0.206 49 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.206 49 G C -1.435 173.456 174.900 -0.015 0.000 0.995 49 G CA 0.014 45.111 45.100 -0.004 0.000 0.651 49 G HN -0.350 7.869 8.290 -0.010 0.066 0.511 50 K N 0.663 121.049 120.400 -0.025 0.000 2.413 50 K HA 0.214 4.516 4.320 -0.030 0.000 0.257 50 K C -1.050 175.508 176.600 -0.071 0.000 0.946 50 K CA -1.518 54.750 56.287 -0.032 0.000 0.823 50 K CB 1.850 34.345 32.500 -0.008 0.000 1.109 50 K HN -0.333 7.845 8.250 -0.024 0.057 0.427 51 K N 3.473 123.798 120.400 -0.125 0.000 2.098 51 K HA 0.387 4.636 4.320 -0.323 -0.123 0.257 51 K C 0.069 176.560 176.600 -0.182 0.000 0.999 51 K CA -0.873 55.239 56.287 -0.292 0.000 0.924 51 K CB 1.696 33.919 32.500 -0.462 0.000 1.028 51 K HN 0.436 8.631 8.250 -0.092 0.000 0.466 52 G N -1.442 107.175 108.800 -0.306 0.000 2.320 52 G HA2 0.175 4.180 3.960 0.075 0.000 0.296 52 G HA3 0.175 4.199 3.960 0.108 0.000 0.296 52 G C -2.496 172.417 174.900 0.021 0.000 1.306 52 G CA 0.194 45.287 45.100 -0.011 0.000 0.836 52 G HN -0.379 7.502 8.290 -0.682 0.000 0.517 53 H N 1.108 120.388 119.070 0.351 0.000 2.597 53 H HA 0.866 5.730 4.556 0.223 -0.175 0.303 53 H C -0.272 175.213 175.328 0.261 0.000 1.057 53 H CA -0.668 55.557 56.048 0.296 0.000 1.261 53 H CB 0.891 30.844 29.762 0.318 0.000 1.397 53 H HN -0.352 8.136 8.280 0.345 0.000 0.461 54 F N 1.534 121.632 119.950 0.247 0.000 2.561 54 F HA 0.632 5.039 4.527 -0.199 0.000 0.321 54 F C -2.619 173.036 175.800 -0.242 0.000 1.065 54 F CA -4.069 53.886 58.000 -0.076 0.000 0.934 54 F CB 1.256 40.216 39.000 -0.066 0.000 1.215 54 F HN 0.805 8.771 8.300 -0.556 0.000 0.471 55 P HA 0.045 4.148 4.420 -0.698 -0.102 0.272 55 P C -1.026 176.051 177.300 -0.370 0.000 1.230 55 P CA -0.588 62.140 63.100 -0.621 0.000 0.788 55 P CB 1.199 32.336 31.700 -0.939 0.000 0.949 56 A N 1.947 124.423 122.820 -0.572 0.000 1.871 56 A HA -0.182 3.478 4.320 -1.100 0.000 0.211 56 A C 2.063 179.381 177.584 -0.443 0.000 1.207 56 A CA 2.310 53.818 52.037 -0.882 0.000 0.620 56 A CB -0.806 17.444 19.000 -1.251 0.000 0.860 56 A HN -0.122 7.690 8.150 -0.563 0.000 0.450 57 A N -2.412 120.244 122.820 -0.274 0.000 2.093 57 A HA -0.282 3.934 4.320 -0.173 0.000 0.222 57 A C 0.235 177.762 177.584 -0.095 0.000 1.162 57 A CA 2.506 54.441 52.037 -0.170 0.000 0.655 57 A CB -0.711 18.180 19.000 -0.180 0.000 0.805 57 A HN 0.011 7.978 8.150 -0.305 0.000 0.461 58 Y N -6.724 113.462 120.300 -0.191 0.000 2.314 58 Y HA -0.089 4.580 4.550 0.199 0.000 0.294 58 Y C -0.380 175.543 175.900 0.038 0.000 1.119 58 Y CA 0.806 58.911 58.100 0.008 0.000 1.179 58 Y CB 0.393 38.807 38.460 -0.077 0.000 1.025 58 Y HN -0.488 7.817 8.280 0.147 0.063 0.541 59 V N -8.234 111.704 119.914 0.040 0.000 2.975 59 V HA 0.679 4.984 4.120 0.013 -0.177 0.318 59 V C -0.953 175.093 176.094 -0.081 0.000 1.077 59 V CA -3.243 59.042 62.300 -0.025 0.000 1.000 59 V CB 2.242 34.052 31.823 -0.022 0.000 1.066 59 V HN -0.447 7.598 8.190 -0.047 0.117 0.452 60 E N 1.430 121.626 120.200 -0.006 0.000 2.241 60 E HA 0.302 4.649 4.350 -0.005 0.000 0.263 60 E C -1.115 175.557 176.600 0.121 0.000 0.882 60 E CA -2.086 54.331 56.400 0.028 0.000 0.769 60 E CB 3.599 33.307 29.700 0.014 0.000 1.185 60 E HN 0.189 8.454 8.360 0.016 0.104 0.415 61 E N 6.461 126.794 120.200 0.222 0.000 2.452 61 E HA -0.146 4.564 4.350 0.309 -0.175 0.261 61 E C -0.554 176.129 176.600 0.138 0.000 0.987 61 E CA 1.202 57.760 56.400 0.262 0.000 0.926 61 E CB 0.460 30.352 29.700 0.320 0.000 0.934 61 E HN 0.384 8.881 8.360 0.229 0.000 0.452 62 L N 5.011 126.299 121.223 0.109 0.000 2.341 62 L HA 0.547 4.921 4.340 0.058 0.000 0.267 62 L C -0.709 176.191 176.870 0.050 0.000 1.009 62 L CA -3.533 51.345 54.840 0.064 0.000 0.819 62 L CB 0.905 42.992 42.059 0.047 0.000 1.323 62 L HN -0.131 8.071 8.230 0.125 0.103 0.425 63 P HA -0.004 4.432 4.420 0.026 0.000 0.217 63 P C -0.340 176.971 177.300 0.018 0.000 1.151 63 P CA 0.751 63.866 63.100 0.025 0.000 0.828 63 P CB 0.600 32.312 31.700 0.020 0.000 0.788 64 S N -2.713 112.997 115.700 0.016 0.000 2.579 64 S HA 0.076 4.551 4.470 0.009 0.000 0.272 64 S C -1.014 173.593 174.600 0.010 0.000 1.141 64 S CA -0.878 57.328 58.200 0.011 0.000 0.843 64 S CB 1.255 64.459 63.200 0.006 0.000 1.122 64 S HN -0.615 7.706 8.310 0.019 0.000 0.468 65 N N 1.308 120.012 118.700 0.007 0.000 2.204 65 N HA -0.087 4.658 4.740 0.008 0.000 0.232 65 N C -1.078 174.433 175.510 0.002 0.000 1.340 65 N CA 0.472 53.525 53.050 0.005 0.000 0.883 65 N CB 0.489 38.977 38.487 0.001 0.000 1.109 65 N HN 0.031 8.414 8.380 0.005 0.000 0.470 66 A N -1.020 121.800 122.820 -0.001 0.000 2.290 66 A HA 0.124 4.442 4.320 -0.003 0.000 0.310 66 A C -0.172 177.409 177.584 -0.004 0.000 1.202 66 A CA -0.413 51.622 52.037 -0.004 0.000 0.837 66 A CB 0.726 19.722 19.000 -0.007 0.000 1.139 66 A HN 0.146 8.295 8.150 -0.001 0.000 0.509 67 G N 2.270 111.067 108.800 -0.004 0.000 2.684 67 G HA2 -0.383 3.575 3.960 -0.003 0.000 0.342 67 G HA3 -0.383 3.574 3.960 -0.005 0.000 0.342 67 G C -1.282 173.616 174.900 -0.003 0.000 1.316 67 G CA 0.885 45.982 45.100 -0.004 0.000 0.994 67 G HN 0.448 8.736 8.290 -0.004 0.000 0.541 68 N N 1.580 120.278 118.700 -0.003 0.000 2.571 68 N HA 0.104 4.842 4.740 -0.003 0.000 0.286 68 N C -1.509 173.999 175.510 -0.003 0.000 1.138 68 N CA 0.095 53.143 53.050 -0.003 0.000 0.859 68 N CB 1.394 39.879 38.487 -0.002 0.000 1.414 68 N HN 0.075 8.453 8.380 -0.004 0.000 0.529 69 T N 4.139 118.691 114.554 -0.003 0.000 2.727 69 T HA 0.165 4.513 4.350 -0.003 0.000 0.298 69 T C -0.726 173.973 174.700 -0.002 0.000 0.942 69 T CA 0.816 62.914 62.100 -0.003 0.000 0.997 69 T CB 0.238 69.104 68.868 -0.003 0.000 0.917 69 T HN 0.206 8.444 8.240 -0.003 0.000 0.487 70 A N 6.375 129.194 122.820 -0.002 0.000 2.610 70 A HA 0.335 4.655 4.320 -0.001 0.000 0.291 70 A C -1.726 175.857 177.584 -0.001 0.000 1.086 70 A CA 0.082 52.119 52.037 -0.001 0.000 0.677 70 A CB 1.804 20.803 19.000 -0.001 0.000 1.278 70 A HN 0.478 8.627 8.150 -0.002 0.000 0.414 71 T N -0.389 114.165 114.554 -0.001 0.000 2.865 71 T HA 0.199 4.548 4.350 -0.001 0.000 0.294 71 T C -0.986 173.714 174.700 -0.000 0.000 1.119 71 T CA -0.271 61.829 62.100 -0.001 0.000 1.007 71 T CB 0.947 69.815 68.868 -0.000 0.000 1.225 71 T HN -0.234 8.006 8.240 -0.000 0.000 0.515 72 K N 2.536 122.936 120.400 -0.000 0.000 2.616 72 K HA 0.291 4.611 4.320 0.000 0.000 0.241 72 K C -1.110 175.490 176.600 0.000 0.000 0.961 72 K CA -0.541 55.746 56.287 -0.000 0.000 0.942 72 K CB -0.374 32.126 32.500 -0.000 0.000 1.153 72 K HN 0.211 8.461 8.250 -0.000 0.000 0.452 73 A N 3.884 126.705 122.820 0.001 0.000 2.284 73 A HA 0.192 4.513 4.320 0.001 0.000 0.317 73 A C -1.429 176.156 177.584 0.001 0.000 1.120 73 A CA -0.591 51.447 52.037 0.001 0.000 0.900 73 A CB 1.071 20.071 19.000 0.001 0.000 1.319 73 A HN 0.073 8.223 8.150 0.001 0.000 0.494 74 S N -0.920 114.781 115.700 0.001 0.000 2.540 74 S HA 0.256 4.727 4.470 0.001 0.000 0.275 74 S C -1.244 173.357 174.600 0.001 0.000 1.123 74 S CA 0.153 58.354 58.200 0.001 0.000 0.907 74 S CB 0.637 63.837 63.200 0.001 0.000 1.081 74 S HN -0.010 8.301 8.310 0.001 0.000 0.476 75 G N 2.080 110.880 108.800 0.001 0.000 2.570 75 G HA2 0.278 4.238 3.960 0.001 0.000 0.310 75 G HA3 0.278 4.239 3.960 0.002 0.000 0.310 75 G C -3.156 171.745 174.900 0.001 0.000 1.266 75 G CA 0.253 45.354 45.100 0.001 0.000 0.825 75 G HN 0.037 8.328 8.290 0.001 0.000 0.483 76 P HA 0.036 4.457 4.420 0.001 0.000 0.264 76 P C -0.937 176.364 177.300 0.002 0.000 1.537 76 P CA 0.127 63.228 63.100 0.002 0.000 1.189 76 P CB -0.892 30.809 31.700 0.002 0.000 1.687 77 S N 1.720 117.420 115.700 0.001 0.000 3.698 77 S HA -0.350 4.121 4.470 0.001 0.000 0.338 77 S C 0.561 175.162 174.600 0.001 0.000 1.089 77 S CA 0.505 58.706 58.200 0.001 0.000 0.991 77 S CB -0.247 62.954 63.200 0.001 0.000 0.909 77 S HN 0.206 8.517 8.310 0.001 0.000 0.485 78 S N 1.053 116.754 115.700 0.001 0.000 2.368 78 S HA -0.203 4.268 4.470 0.002 0.000 0.226 78 S C 0.238 174.839 174.600 0.001 0.000 1.044 78 S CA 2.155 60.356 58.200 0.002 0.000 1.062 78 S CB 0.583 63.784 63.200 0.001 0.000 0.931 78 S HN -0.222 8.089 8.310 0.001 0.000 0.440 79 G N 0.000 108.801 108.800 0.001 0.000 5.446 79 G HA2 0.000 nan 3.960 nan 0.000 0.244 79 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 79 G CA 0.000 45.101 45.100 0.001 0.000 0.502 79 G HN 0.000 8.291 8.290 0.001 0.000 0.925