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 1ucv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLTV GDWLDSIRMG RYRDHFAAGG YSSLGMVLRM NAQDVRALGI DATA SEQUENCE TLMGHQKKIL GSIQTMRAQL TSTQGSGPSS 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 3.954 3.960 -0.010 0.000 0.244 1 G C 0.000 174.894 174.900 -0.009 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 2 S N 3.391 119.086 115.700 -0.008 0.000 2.387 2 S HA 0.106 4.571 4.470 -0.009 0.000 0.221 2 S C 1.642 176.237 174.600 -0.009 0.000 1.041 2 S CA 0.652 58.847 58.200 -0.008 0.000 0.959 2 S CB 0.851 64.048 63.200 -0.006 0.000 0.843 2 S HN 0.123 8.429 8.310 -0.007 0.000 0.488 3 S N 0.309 116.004 115.700 -0.007 0.000 2.338 3 S HA -0.025 4.442 4.470 -0.005 0.000 0.218 3 S C -0.233 174.361 174.600 -0.010 0.000 1.032 3 S CA 0.602 58.798 58.200 -0.006 0.000 0.999 3 S CB 0.516 63.714 63.200 -0.003 0.000 0.905 3 S HN -0.346 7.960 8.310 -0.006 0.000 0.439 4 G N -0.230 108.563 108.800 -0.011 0.000 2.139 4 G HA2 -0.057 3.889 3.960 -0.024 0.000 0.315 4 G HA3 -0.057 3.893 3.960 -0.017 0.000 0.315 4 G C -1.976 172.914 174.900 -0.016 0.000 1.599 4 G CA -0.240 44.850 45.100 -0.018 0.000 0.960 4 G HN -0.490 7.795 8.290 -0.009 0.000 0.615 5 S N 2.011 117.698 115.700 -0.021 0.000 2.525 5 S HA 0.197 4.660 4.470 -0.011 0.000 0.278 5 S C 0.297 174.884 174.600 -0.021 0.000 1.234 5 S CA -0.595 57.594 58.200 -0.017 0.000 1.058 5 S CB 1.051 64.242 63.200 -0.016 0.000 0.983 5 S HN 0.116 8.410 8.310 -0.027 0.000 0.495 6 S N 4.896 120.590 115.700 -0.011 0.000 2.549 6 S HA 0.319 4.778 4.470 -0.018 0.000 0.297 6 S C -0.307 174.291 174.600 -0.002 0.000 1.115 6 S CA -0.455 57.740 58.200 -0.008 0.000 1.059 6 S CB 1.783 64.985 63.200 0.003 0.000 1.046 6 S HN 0.256 8.562 8.310 -0.007 0.000 0.506 7 G N 3.399 112.199 108.800 0.001 0.000 2.371 7 G HA2 0.053 4.018 3.960 0.008 0.000 0.205 7 G HA3 0.053 4.016 3.960 0.005 0.000 0.205 7 G C -1.231 173.679 174.900 0.018 0.000 1.486 7 G CA 0.430 45.535 45.100 0.008 0.000 0.553 7 G HN 0.709 8.999 8.290 -0.001 0.000 1.124 8 L N -2.698 118.540 121.223 0.025 0.000 2.421 8 L HA 0.437 4.799 4.340 0.037 0.000 0.267 8 L C -1.742 175.163 176.870 0.058 0.000 1.036 8 L CA -1.383 53.484 54.840 0.044 0.000 0.829 8 L CB 0.597 42.694 42.059 0.062 0.000 1.437 8 L HN -0.711 7.529 8.230 0.017 0.000 0.488 9 T N -2.210 112.386 114.554 0.071 0.000 2.895 9 T HA 0.193 4.591 4.350 0.081 0.000 0.283 9 T C 1.428 176.203 174.700 0.125 0.000 1.014 9 T CA -1.948 60.201 62.100 0.083 0.000 1.037 9 T CB 1.776 70.681 68.868 0.061 0.000 1.006 9 T HN -0.195 8.084 8.240 0.066 0.000 0.468 10 V N 4.962 124.961 119.914 0.143 0.000 2.495 10 V HA -0.475 3.910 4.120 0.442 0.000 0.260 10 V C 1.143 177.253 176.094 0.026 0.000 1.097 10 V CA 3.515 65.925 62.300 0.184 0.000 1.105 10 V CB -0.512 31.355 31.823 0.074 0.000 0.678 10 V HN 0.694 8.959 8.190 0.126 0.000 0.469 11 G N -2.060 106.745 108.800 0.009 0.000 2.404 11 G HA2 -0.279 3.604 3.960 -0.129 0.000 0.213 11 G HA3 -0.279 3.665 3.960 -0.027 0.000 0.213 11 G C 0.685 175.543 174.900 -0.070 0.000 1.189 11 G CA 1.844 46.908 45.100 -0.061 0.000 0.796 11 G HN -0.620 7.642 8.290 0.049 0.058 0.532 12 D N 3.262 123.667 120.400 0.008 0.000 2.127 12 D HA -0.306 4.330 4.640 -0.006 0.000 0.190 12 D C 1.883 178.205 176.300 0.038 0.000 1.000 12 D CA 3.430 57.444 54.000 0.024 0.000 0.839 12 D CB -0.290 40.545 40.800 0.058 0.000 0.955 12 D HN -0.462 7.928 8.370 0.034 0.000 0.446 13 W N 0.088 121.347 121.300 -0.068 0.000 2.329 13 W HA -0.310 4.316 4.660 -0.055 0.000 0.324 13 W C 1.992 178.463 176.519 -0.080 0.000 1.222 13 W CA 3.022 60.322 57.345 -0.075 0.000 1.270 13 W CB -0.471 28.930 29.460 -0.098 0.000 1.167 13 W HN -0.735 7.604 8.180 0.265 0.000 0.467 14 L N -0.980 119.529 121.223 -1.190 0.000 2.064 14 L HA -0.650 2.583 4.340 -1.846 0.000 0.216 14 L C 2.414 178.936 176.870 -0.579 0.000 1.077 14 L CA 3.038 57.089 54.840 -1.314 0.000 0.766 14 L CB -0.835 40.584 42.059 -1.066 0.000 0.890 14 L HN -0.725 7.003 8.230 -0.837 0.000 0.435 15 D N -1.132 119.061 120.400 -0.345 0.000 2.158 15 D HA -0.296 4.225 4.640 -0.198 0.000 0.197 15 D C 3.038 179.244 176.300 -0.157 0.000 0.995 15 D CA 3.383 57.264 54.000 -0.199 0.000 0.846 15 D CB -0.253 40.475 40.800 -0.120 0.000 0.941 15 D HN 0.449 8.513 8.370 -0.316 0.117 0.456 16 S N 0.363 115.983 115.700 -0.133 0.000 2.374 16 S HA -0.266 4.179 4.470 -0.041 0.000 0.227 16 S C 1.337 175.892 174.600 -0.074 0.000 1.037 16 S CA 2.967 61.130 58.200 -0.062 0.000 1.024 16 S CB 0.093 63.301 63.200 0.014 0.000 0.861 16 S HN 0.032 8.133 8.310 -0.147 0.121 0.456 17 I N -7.359 113.131 120.570 -0.133 0.000 3.861 17 I HA 0.245 4.381 4.170 -0.056 0.000 0.329 17 I C -1.016 175.022 176.117 -0.132 0.000 1.321 17 I CA -1.033 60.205 61.300 -0.103 0.000 1.126 17 I CB 0.099 38.047 38.000 -0.086 0.000 1.018 17 I HN -0.748 7.222 8.210 -0.225 0.105 0.407 18 R N -3.188 117.220 120.500 -0.154 0.000 3.531 18 R HA -0.333 3.964 4.340 -0.153 -0.049 0.280 18 R C -0.939 175.240 176.300 -0.202 0.000 1.130 18 R CA 1.238 57.243 56.100 -0.158 0.000 0.757 18 R CB -2.687 27.539 30.300 -0.124 0.000 1.218 18 R HN 0.136 8.075 8.270 -0.155 0.237 0.454 19 M N -3.499 115.957 119.600 -0.240 0.000 2.306 19 M HA 0.244 4.609 4.480 -0.192 0.000 0.292 19 M C 1.389 177.553 176.300 -0.227 0.000 1.018 19 M CA -0.772 54.402 55.300 -0.209 0.000 1.007 19 M CB -0.076 32.417 32.600 -0.180 0.000 1.510 19 M HN 0.480 8.473 8.290 -0.284 0.126 0.537 20 G N 0.240 108.877 108.800 -0.271 0.000 2.499 20 G HA2 -0.318 3.475 3.960 -0.278 0.000 0.221 20 G HA3 -0.318 3.525 3.960 -0.196 0.000 0.221 20 G C 1.017 175.836 174.900 -0.136 0.000 1.109 20 G CA 2.462 47.429 45.100 -0.221 0.000 0.749 20 G HN -0.134 7.954 8.290 -0.273 0.038 0.568 21 R N -0.070 120.311 120.500 -0.199 0.000 2.159 21 R HA -0.290 3.965 4.340 -0.142 0.000 0.237 21 R C 1.306 177.498 176.300 -0.180 0.000 1.131 21 R CA 2.100 58.060 56.100 -0.233 0.000 0.982 21 R CB -1.133 28.933 30.300 -0.390 0.000 0.868 21 R HN -0.167 7.901 8.270 -0.238 0.059 0.453 22 Y N -3.171 117.119 120.300 -0.017 0.000 2.500 22 Y HA 0.160 4.716 4.550 0.009 0.000 0.270 22 Y C 1.671 177.756 175.900 0.310 0.000 1.134 22 Y CA 0.227 58.333 58.100 0.010 0.000 1.293 22 Y CB -0.091 38.254 38.460 -0.191 0.000 1.063 22 Y HN 0.115 8.191 8.280 -0.082 0.155 0.534 23 R N 1.431 122.100 120.500 0.282 0.000 2.196 23 R HA -0.581 3.888 4.340 0.215 0.000 0.244 23 R C 1.218 177.738 176.300 0.366 0.000 1.121 23 R CA 4.336 60.582 56.100 0.244 0.000 0.930 23 R CB -0.437 29.906 30.300 0.071 0.000 0.890 23 R HN -0.145 7.993 8.270 0.116 0.201 0.435 24 D N -3.107 117.460 120.400 0.278 0.000 2.200 24 D HA -0.371 4.361 4.640 0.153 0.000 0.192 24 D C 2.382 178.817 176.300 0.225 0.000 1.008 24 D CA 3.112 57.230 54.000 0.196 0.000 0.872 24 D CB -1.056 39.800 40.800 0.094 0.000 0.923 24 D HN 0.374 8.878 8.370 0.222 0.000 0.447 25 H N -0.024 119.181 119.070 0.226 0.000 2.267 25 H HA -0.340 4.292 4.556 0.126 0.000 0.297 25 H C 2.218 177.653 175.328 0.178 0.000 1.080 25 H CA 3.100 59.252 56.048 0.173 0.000 1.278 25 H CB -0.110 29.744 29.762 0.153 0.000 1.365 25 H HN -0.045 8.548 8.280 0.728 0.125 0.489 26 F N -0.815 119.309 119.950 0.291 0.000 2.087 26 F HA -0.505 4.177 4.527 0.259 0.000 0.299 26 F C 2.151 178.124 175.800 0.288 0.000 1.100 26 F CA 3.999 62.162 58.000 0.272 0.000 1.226 26 F CB -0.950 38.206 39.000 0.261 0.000 0.983 26 F HN -0.451 8.311 8.300 0.770 0.000 0.479 27 A N -2.789 120.273 122.820 0.404 0.000 1.986 27 A HA -0.338 4.205 4.320 0.259 -0.067 0.220 27 A C 1.049 178.738 177.584 0.175 0.000 1.171 27 A CA 2.507 54.696 52.037 0.252 0.000 0.640 27 A CB -0.845 18.263 19.000 0.179 0.000 0.811 27 A HN -0.302 8.102 8.150 0.422 -0.001 0.451 28 A N -2.594 120.321 122.820 0.159 0.000 1.930 28 A HA -0.051 4.310 4.320 0.069 0.000 0.215 28 A C 1.514 179.158 177.584 0.101 0.000 1.176 28 A CA 1.748 53.841 52.037 0.094 0.000 0.632 28 A CB -0.207 18.823 19.000 0.051 0.000 0.819 28 A HN -0.191 7.919 8.150 0.191 0.155 0.445 29 G N -3.727 105.172 108.800 0.164 0.000 2.956 29 G HA2 -0.120 3.909 3.960 0.115 0.000 0.207 29 G HA3 -0.120 3.993 3.960 0.254 0.000 0.207 29 G C 0.080 175.068 174.900 0.148 0.000 1.162 29 G CA -0.105 45.110 45.100 0.193 0.000 0.796 29 G HN -0.383 7.931 8.290 0.200 0.096 0.527 30 G N -1.095 107.744 108.800 0.065 0.000 2.130 30 G HA2 -0.346 3.574 3.960 -0.068 0.000 0.216 30 G HA3 -0.346 3.460 3.960 -0.258 0.000 0.216 30 G C -1.047 173.672 174.900 -0.302 0.000 0.999 30 G CA -0.391 44.622 45.100 -0.145 0.000 0.686 30 G HN -0.699 7.460 8.290 0.124 0.205 0.515 31 Y N -0.880 119.513 120.300 0.155 0.000 2.376 31 Y HA 0.159 4.804 4.550 0.158 0.000 0.326 31 Y C -1.291 174.741 175.900 0.220 0.000 0.970 31 Y CA -1.590 56.642 58.100 0.219 0.000 1.248 31 Y CB 0.837 39.534 38.460 0.395 0.000 1.117 31 Y HN 0.049 8.456 8.280 0.356 0.086 0.476 32 S N 2.264 118.107 115.700 0.237 0.000 2.526 32 S HA 0.048 4.641 4.470 0.206 0.000 0.220 32 S C -0.793 173.896 174.600 0.148 0.000 1.017 32 S CA -0.473 57.833 58.200 0.176 0.000 0.930 32 S CB 0.949 64.213 63.200 0.106 0.000 0.856 32 S HN 0.565 8.975 8.310 0.167 0.000 0.497 33 S N -0.854 114.937 115.700 0.152 0.000 2.740 33 S HA 0.194 4.720 4.470 0.093 0.000 0.300 33 S C -0.714 173.942 174.600 0.093 0.000 1.147 33 S CA -1.580 56.681 58.200 0.103 0.000 0.871 33 S CB 3.490 66.729 63.200 0.065 0.000 1.173 33 S HN -0.757 7.664 8.310 0.186 0.000 0.510 34 L N 1.509 122.744 121.223 0.021 0.000 2.162 34 L HA -0.029 4.221 4.340 -0.150 0.000 0.205 34 L C 1.614 178.448 176.870 -0.060 0.000 1.086 34 L CA 1.698 56.487 54.840 -0.084 0.000 0.778 34 L CB -0.281 41.699 42.059 -0.132 0.000 0.928 34 L HN 0.660 8.904 8.230 0.023 0.000 0.446 35 G N -1.519 107.273 108.800 -0.014 0.000 2.545 35 G HA2 -0.392 3.553 3.960 -0.026 0.000 0.222 35 G HA3 -0.392 3.572 3.960 0.007 0.000 0.222 35 G C 0.776 175.693 174.900 0.029 0.000 1.126 35 G CA 2.586 47.684 45.100 -0.003 0.000 0.754 35 G HN 0.424 8.712 8.290 -0.003 0.000 0.583 36 M N -3.258 116.399 119.600 0.095 0.000 2.466 36 M HA 0.050 4.616 4.480 0.144 0.000 0.265 36 M C 1.650 178.116 176.300 0.276 0.000 1.122 36 M CA 1.172 56.597 55.300 0.209 0.000 1.157 36 M CB -0.374 32.376 32.600 0.249 0.000 1.352 36 M HN -0.739 7.588 8.290 0.102 0.024 0.464 37 V N 3.167 123.177 119.914 0.160 0.000 2.392 37 V HA -0.365 3.750 4.120 -0.008 0.000 0.249 37 V C 2.576 178.571 176.094 -0.166 0.000 1.059 37 V CA 4.418 66.687 62.300 -0.052 0.000 1.051 37 V CB -0.608 31.012 31.823 -0.339 0.000 0.658 37 V HN -0.592 7.591 8.190 0.136 0.089 0.455 38 L N -3.894 117.229 121.223 -0.167 0.000 2.275 38 L HA -0.185 4.016 4.340 -0.232 0.000 0.215 38 L C 0.025 176.855 176.870 -0.067 0.000 1.119 38 L CA 2.035 56.779 54.840 -0.160 0.000 0.790 38 L CB -1.159 40.817 42.059 -0.139 0.000 0.919 38 L HN 0.282 8.415 8.230 -0.134 0.017 0.443 39 R N -5.591 114.907 120.500 -0.002 0.000 2.466 39 R HA 0.132 4.477 4.340 0.008 0.000 0.279 39 R C 0.224 176.561 176.300 0.061 0.000 0.976 39 R CA -0.714 55.406 56.100 0.033 0.000 1.081 39 R CB -0.402 29.932 30.300 0.057 0.000 1.215 39 R HN -0.612 7.508 8.270 0.024 0.164 0.546 40 M N 0.603 120.217 119.600 0.022 0.000 2.513 40 M HA -0.028 4.481 4.480 0.049 0.000 0.291 40 M C -1.865 174.427 176.300 -0.015 0.000 1.190 40 M CA 0.549 55.842 55.300 -0.011 0.000 0.960 40 M CB 2.408 34.913 32.600 -0.158 0.000 1.517 40 M HN -0.442 7.651 8.290 -0.016 0.187 0.499 41 N N -4.201 114.483 118.700 -0.026 0.000 3.046 41 N HA 0.076 4.813 4.740 -0.006 0.000 0.243 41 N C -0.511 174.981 175.510 -0.030 0.000 1.452 41 N CA -0.446 52.595 53.050 -0.014 0.000 0.882 41 N CB 1.641 40.127 38.487 -0.002 0.000 1.425 41 N HN -0.689 7.778 8.380 -0.051 -0.118 0.517 42 A N -0.305 122.503 122.820 -0.020 0.000 1.929 42 A HA -0.427 3.870 4.320 -0.039 0.000 0.221 42 A C 1.694 179.251 177.584 -0.045 0.000 1.211 42 A CA 3.921 55.939 52.037 -0.032 0.000 0.657 42 A CB -0.768 18.219 19.000 -0.021 0.000 0.827 42 A HN 0.593 8.737 8.150 -0.009 0.000 0.462 43 Q N -3.195 116.588 119.800 -0.028 0.000 2.112 43 Q HA -0.294 4.032 4.340 -0.024 0.000 0.206 43 Q C 2.801 178.782 176.000 -0.032 0.000 0.987 43 Q CA 3.086 58.876 55.803 -0.022 0.000 0.858 43 Q CB -0.907 27.829 28.738 -0.004 0.000 0.905 43 Q HN 0.475 8.727 8.270 -0.018 0.007 0.420 44 D N -0.129 120.245 120.400 -0.042 0.000 2.110 44 D HA -0.165 4.474 4.640 -0.001 0.000 0.202 44 D C 2.388 178.573 176.300 -0.191 0.000 0.975 44 D CA 3.355 57.315 54.000 -0.068 0.000 0.839 44 D CB -0.076 40.680 40.800 -0.072 0.000 0.996 44 D HN 0.103 8.341 8.370 -0.036 0.109 0.464 45 V N 0.195 119.975 119.914 -0.223 0.000 2.252 45 V HA -0.496 3.308 4.120 -0.526 0.000 0.249 45 V C 2.125 178.069 176.094 -0.250 0.000 1.056 45 V CA 3.533 65.655 62.300 -0.297 0.000 1.022 45 V CB -0.790 30.945 31.823 -0.147 0.000 0.641 45 V HN 0.200 8.187 8.190 -0.156 0.110 0.445 46 R N -0.018 120.389 120.500 -0.154 0.000 2.119 46 R HA -0.373 4.057 4.340 -0.142 -0.175 0.246 46 R C 2.680 178.913 176.300 -0.111 0.000 1.146 46 R CA 3.141 59.166 56.100 -0.124 0.000 0.962 46 R CB -0.755 29.498 30.300 -0.078 0.000 0.863 46 R HN 0.335 8.419 8.270 -0.122 0.113 0.442 47 A N -1.947 120.816 122.820 -0.095 0.000 1.940 47 A HA -0.150 4.149 4.320 -0.035 0.000 0.219 47 A C 1.834 179.382 177.584 -0.059 0.000 1.176 47 A CA 2.310 54.313 52.037 -0.056 0.000 0.631 47 A CB -1.046 17.940 19.000 -0.025 0.000 0.814 47 A HN -0.415 7.590 8.150 -0.096 0.088 0.446 48 L N -5.824 115.314 121.223 -0.142 0.000 2.265 48 L HA -0.345 3.977 4.340 -0.030 0.000 0.215 48 L C 0.665 177.558 176.870 0.039 0.000 1.117 48 L CA 1.290 56.062 54.840 -0.115 0.000 0.782 48 L CB -0.028 41.783 42.059 -0.414 0.000 0.914 48 L HN -0.329 7.643 8.230 -0.217 0.128 0.441 49 G N -4.107 104.655 108.800 -0.063 0.000 2.352 49 G HA2 -0.340 3.621 3.960 0.002 0.000 0.204 49 G HA3 -0.340 3.714 3.960 0.157 0.000 0.204 49 G C -0.614 174.167 174.900 -0.198 0.000 1.004 49 G CA -0.224 44.866 45.100 -0.017 0.000 0.648 49 G HN -0.111 7.928 8.290 -0.125 0.175 0.491 50 I N 3.701 124.000 120.570 -0.452 0.000 2.574 50 I HA -0.093 3.648 4.170 -0.714 0.000 0.291 50 I C -0.521 175.411 176.117 -0.308 0.000 1.131 50 I CA 0.558 61.483 61.300 -0.625 0.000 1.352 50 I CB -1.792 35.680 38.000 -0.881 0.000 1.431 50 I HN -0.342 7.527 8.210 -0.459 0.066 0.543 51 T N 5.580 120.004 114.554 -0.217 0.000 2.964 51 T HA -0.012 4.260 4.350 -0.129 0.000 0.249 51 T C -0.123 174.495 174.700 -0.137 0.000 1.000 51 T CA -0.697 61.319 62.100 -0.140 0.000 0.992 51 T CB 1.187 69.997 68.868 -0.097 0.000 1.087 51 T HN -0.238 7.873 8.240 -0.214 0.000 0.489 52 L N 2.656 123.766 121.223 -0.188 0.000 2.700 52 L HA -0.192 4.040 4.340 -0.181 0.000 0.272 52 L C 1.706 178.468 176.870 -0.181 0.000 1.176 52 L CA 1.247 55.938 54.840 -0.247 0.000 0.961 52 L CB -0.019 41.719 42.059 -0.535 0.000 1.249 52 L HN -0.211 7.900 8.230 -0.198 0.000 0.487 53 M N 4.745 124.280 119.600 -0.108 0.000 2.116 53 M HA -0.388 4.069 4.480 -0.038 0.000 0.255 53 M C 2.538 178.828 176.300 -0.016 0.000 1.075 53 M CA 2.736 58.006 55.300 -0.050 0.000 1.087 53 M CB -1.644 30.934 32.600 -0.035 0.000 1.340 53 M HN 0.198 8.426 8.290 -0.103 0.000 0.402 54 G N -3.352 105.428 108.800 -0.033 0.000 2.475 54 G HA2 -0.278 3.726 3.960 0.073 0.000 0.220 54 G HA3 -0.278 3.733 3.960 0.084 0.000 0.220 54 G C 0.914 175.963 174.900 0.247 0.000 1.125 54 G CA 2.101 47.249 45.100 0.080 0.000 0.755 54 G HN 0.592 8.820 8.290 -0.094 0.006 0.565 55 H N 0.577 119.661 119.070 0.024 0.000 2.355 55 H HA 0.019 4.608 4.556 0.056 0.000 0.312 55 H C 3.138 178.463 175.328 -0.005 0.000 1.051 55 H CA 0.308 56.379 56.048 0.039 0.000 1.389 55 H CB 0.751 30.575 29.762 0.104 0.000 1.455 55 H HN -0.074 8.040 8.280 -0.039 0.142 0.575 56 Q N -0.227 119.615 119.800 0.070 0.000 2.182 56 Q HA -0.484 3.843 4.340 -0.023 0.000 0.213 56 Q C 2.035 178.062 176.000 0.045 0.000 1.000 56 Q CA 3.720 59.526 55.803 0.005 0.000 0.889 56 Q CB -0.278 28.435 28.738 -0.041 0.000 0.932 56 Q HN 0.476 8.664 8.270 0.026 0.097 0.415 57 K N -2.147 118.285 120.400 0.053 0.000 2.057 57 K HA -0.277 4.070 4.320 0.045 0.000 0.207 57 K C 2.687 179.333 176.600 0.076 0.000 1.049 57 K CA 2.522 58.842 56.287 0.055 0.000 0.931 57 K CB -0.527 32.001 32.500 0.047 0.000 0.714 57 K HN -0.381 7.885 8.250 0.052 0.015 0.440 58 K N -0.066 120.387 120.400 0.087 0.000 1.978 58 K HA -0.255 4.110 4.320 0.074 0.000 0.214 58 K C 2.449 179.123 176.600 0.123 0.000 1.049 58 K CA 2.717 59.054 56.287 0.082 0.000 0.939 58 K CB -0.604 31.928 32.500 0.052 0.000 0.721 58 K HN -0.117 8.091 8.250 0.098 0.101 0.441 59 I N -0.685 119.966 120.570 0.134 0.000 2.068 59 I HA -0.591 3.739 4.170 0.267 0.000 0.238 59 I C 1.988 178.301 176.117 0.326 0.000 1.046 59 I CA 3.795 65.251 61.300 0.260 0.000 1.306 59 I CB -0.281 37.881 38.000 0.270 0.000 1.023 59 I HN -0.688 7.586 8.210 0.106 0.000 0.399 60 L N -1.487 119.855 121.223 0.199 0.000 1.971 60 L HA -0.501 3.926 4.340 0.145 0.000 0.215 60 L C 2.520 179.459 176.870 0.116 0.000 1.072 60 L CA 3.338 58.259 54.840 0.136 0.000 0.758 60 L CB -0.665 41.437 42.059 0.072 0.000 0.889 60 L HN -0.186 8.136 8.230 0.153 0.000 0.433 61 G N -3.277 105.584 108.800 0.102 0.000 2.462 61 G HA2 -0.407 3.589 3.960 0.059 0.000 0.220 61 G HA3 -0.407 3.665 3.960 0.074 -0.068 0.220 61 G C 1.634 176.596 174.900 0.105 0.000 1.121 61 G CA 2.180 47.330 45.100 0.082 0.000 0.758 61 G HN 0.355 8.593 8.290 0.097 0.110 0.559 62 S N 0.983 116.790 115.700 0.179 0.000 2.436 62 S HA -0.121 4.455 4.470 0.178 0.000 0.228 62 S C 1.870 176.573 174.600 0.172 0.000 1.014 62 S CA 1.937 60.289 58.200 0.253 0.000 0.950 62 S CB -0.171 63.309 63.200 0.466 0.000 0.784 62 S HN 0.135 8.333 8.310 0.204 0.234 0.504 63 I N 2.262 122.895 120.570 0.105 0.000 2.339 63 I HA -0.379 3.614 4.170 -0.295 0.000 0.245 63 I C 0.885 176.960 176.117 -0.071 0.000 1.096 63 I CA 3.415 64.650 61.300 -0.109 0.000 1.408 63 I CB 0.121 38.049 38.000 -0.121 0.000 1.092 63 I HN -0.202 7.970 8.210 0.179 0.145 0.423 64 Q N -0.475 119.318 119.800 -0.012 0.000 2.268 64 Q HA -0.408 3.919 4.340 -0.022 0.000 0.210 64 Q C 1.898 177.889 176.000 -0.016 0.000 0.988 64 Q CA 3.259 59.055 55.803 -0.011 0.000 0.883 64 Q CB -1.060 27.684 28.738 0.009 0.000 0.911 64 Q HN 0.463 8.747 8.270 0.023 0.000 0.430 65 T N -0.369 114.180 114.554 -0.008 0.000 3.031 65 T HA -0.131 4.216 4.350 -0.006 0.000 0.254 65 T C 1.479 176.162 174.700 -0.029 0.000 1.060 65 T CA 2.556 64.652 62.100 -0.006 0.000 1.135 65 T CB -0.265 68.613 68.868 0.016 0.000 0.896 65 T HN -0.640 7.570 8.240 0.007 0.034 0.472 66 M N 0.255 119.818 119.600 -0.063 0.000 2.229 66 M HA -0.287 4.150 4.480 -0.071 0.000 0.264 66 M C 1.943 178.184 176.300 -0.099 0.000 1.063 66 M CA 3.832 59.069 55.300 -0.106 0.000 1.114 66 M CB 0.103 32.564 32.600 -0.232 0.000 1.387 66 M HN -0.784 7.353 8.290 -0.065 0.115 0.420 67 R N -3.607 116.838 120.500 -0.091 0.000 2.156 67 R HA 0.010 4.305 4.340 -0.074 0.000 0.207 67 R C 1.489 177.763 176.300 -0.043 0.000 1.040 67 R CA 2.175 58.232 56.100 -0.071 0.000 1.013 67 R CB -0.646 29.612 30.300 -0.070 0.000 0.931 67 R HN 0.079 8.276 8.270 -0.091 0.018 0.465 68 A N -0.211 122.588 122.820 -0.034 0.000 1.986 68 A HA -0.290 4.019 4.320 -0.019 0.000 0.220 68 A C 1.193 178.766 177.584 -0.019 0.000 1.171 68 A CA 2.904 54.928 52.037 -0.021 0.000 0.640 68 A CB -0.520 18.471 19.000 -0.014 0.000 0.811 68 A HN -0.442 7.610 8.150 -0.038 0.076 0.451 69 Q N -3.154 116.633 119.800 -0.022 0.000 2.096 69 Q HA -0.291 4.041 4.340 -0.013 0.000 0.197 69 Q C 2.434 178.423 176.000 -0.019 0.000 0.964 69 Q CA 2.214 58.007 55.803 -0.018 0.000 0.838 69 Q CB -0.588 28.139 28.738 -0.018 0.000 0.906 69 Q HN -0.631 7.593 8.270 -0.029 0.029 0.444 70 L N -2.365 118.842 121.223 -0.026 0.000 2.103 70 L HA -0.256 4.071 4.340 -0.023 0.000 0.215 70 L C 1.032 177.892 176.870 -0.017 0.000 1.080 70 L CA 1.972 56.797 54.840 -0.024 0.000 0.764 70 L CB 0.203 42.244 42.059 -0.030 0.000 0.890 70 L HN -0.789 7.335 8.230 -0.033 0.086 0.435 71 T N -2.663 111.881 114.554 -0.016 0.000 3.348 71 T HA 0.120 4.464 4.350 -0.010 0.000 0.328 71 T C -0.811 173.883 174.700 -0.010 0.000 0.913 71 T CA -0.680 61.413 62.100 -0.012 0.000 1.043 71 T CB 0.770 69.632 68.868 -0.011 0.000 1.021 71 T HN -0.789 7.422 8.240 -0.018 0.019 0.461 72 S N 6.738 122.433 115.700 -0.008 0.000 2.617 72 S HA 0.139 4.709 4.470 -0.007 -0.104 0.255 72 S C -0.286 174.310 174.600 -0.005 0.000 1.318 72 S CA -0.176 58.020 58.200 -0.006 0.000 0.978 72 S CB 0.986 64.183 63.200 -0.005 0.000 0.961 72 S HN 0.325 8.630 8.310 -0.008 0.000 0.582 73 T N 1.923 116.474 114.554 -0.004 0.000 3.548 73 T HA 0.076 4.425 4.350 -0.003 0.000 0.329 73 T C -1.016 173.683 174.700 -0.002 0.000 0.960 73 T CA 0.588 62.686 62.100 -0.003 0.000 1.041 73 T CB 0.817 69.683 68.868 -0.003 0.000 1.065 73 T HN 0.014 8.252 8.240 -0.003 0.000 0.459 74 Q N 4.292 124.091 119.800 -0.002 0.000 2.470 74 Q HA -0.218 4.121 4.340 -0.001 0.000 0.294 74 Q C -1.406 174.593 176.000 -0.001 0.000 1.356 74 Q CA 0.553 56.356 55.803 -0.001 0.000 0.805 74 Q CB -0.633 28.104 28.738 -0.001 0.000 1.157 74 Q HN 0.489 8.758 8.270 -0.002 0.000 0.431 75 G N -2.151 106.649 108.800 -0.001 0.000 2.369 75 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.293 75 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.293 75 G C -2.610 172.289 174.900 -0.001 0.000 1.301 75 G CA -0.579 44.521 45.100 -0.001 0.000 0.913 75 G HN -0.536 7.753 8.290 -0.001 0.000 0.540 76 S N -1.185 114.515 115.700 -0.001 0.000 2.632 76 S HA 0.193 4.662 4.470 -0.002 0.000 0.271 76 S C 0.805 175.405 174.600 -0.001 0.000 1.260 76 S CA -0.451 57.748 58.200 -0.001 0.000 1.010 76 S CB 1.121 64.321 63.200 -0.000 0.000 0.965 76 S HN 0.017 8.326 8.310 -0.000 0.000 0.534 77 G N 1.790 110.588 108.800 -0.002 0.000 2.529 77 G HA2 0.389 4.348 3.960 -0.001 0.000 0.193 77 G HA3 0.389 4.346 3.960 -0.004 0.000 0.193 77 G C -1.164 173.735 174.900 -0.002 0.000 1.230 77 G CA 0.955 46.053 45.100 -0.002 0.000 0.668 77 G HN 0.110 8.398 8.290 -0.002 0.000 0.665 78 P HA -0.127 4.292 4.420 -0.003 0.000 0.218 78 P C -0.246 177.054 177.300 0.000 0.000 1.146 78 P CA 0.615 63.714 63.100 -0.002 0.000 0.813 78 P CB -0.147 31.551 31.700 -0.004 0.000 0.778 79 S N 0.351 116.051 115.700 0.000 0.000 2.546 79 S HA -0.147 4.324 4.470 0.001 0.000 0.290 79 S C -0.109 174.493 174.600 0.003 0.000 1.262 79 S CA 0.241 58.441 58.200 0.001 0.000 1.083 79 S CB 0.607 63.808 63.200 0.001 0.000 0.859 79 S HN -0.263 8.005 8.310 -0.000 0.042 0.495 80 S N 4.324 120.026 115.700 0.004 0.000 2.415 80 S HA 0.148 4.622 4.470 0.006 0.000 0.313 80 S C 0.101 174.703 174.600 0.005 0.000 1.067 80 S CA -0.829 57.374 58.200 0.005 0.000 1.099 80 S CB -0.231 62.972 63.200 0.006 0.000 0.991 80 S HN 0.123 8.435 8.310 0.003 0.000 0.491 81 G N 0.000 108.803 108.800 0.005 0.000 0.000 81 G HA2 0.000 nan 3.960 nan 0.000 0.000 81 G HA3 0.000 3.962 3.960 0.004 0.000 0.000 81 G CA 0.000 45.103 45.100 0.004 0.000 0.000 81 G HN 0.000 8.293 8.290 0.005 0.000 0.000