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 1wxu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTNW ASGEDDHVVA RAEYDFVAVS DEEISFRAGD MLNLALKEQQ DATA SEQUENCE PKVRGWLLAS LDGQTTGLIP ANYVKILGKR RGRKTIESGP SSG 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N -0.766 114.933 115.700 -0.001 0.000 2.726 2 S HA 0.759 5.227 4.470 -0.003 0.000 0.308 2 S C -1.011 173.587 174.600 -0.002 0.000 1.115 2 S CA -0.673 57.526 58.200 -0.002 0.000 0.965 2 S CB 2.612 65.810 63.200 -0.003 0.000 1.145 2 S HN 0.439 8.749 8.310 0.000 0.000 0.532 3 S N -1.123 114.574 115.700 -0.005 0.000 2.704 3 S HA 0.219 4.687 4.470 -0.002 0.000 0.296 3 S C -1.229 173.365 174.600 -0.009 0.000 1.138 3 S CA -0.474 57.722 58.200 -0.006 0.000 0.875 3 S CB 1.340 64.534 63.200 -0.010 0.000 1.151 3 S HN 0.331 8.637 8.310 -0.007 0.000 0.500 4 G N 1.460 110.253 108.800 -0.012 0.000 1.950 4 G HA2 0.168 4.115 3.960 -0.020 0.000 0.231 4 G HA3 0.168 4.122 3.960 -0.010 0.000 0.231 4 G C -2.134 172.760 174.900 -0.011 0.000 1.685 4 G CA -0.443 44.649 45.100 -0.014 0.000 0.922 4 G HN 0.303 8.586 8.290 -0.011 0.000 0.717 5 S N 1.156 116.844 115.700 -0.019 0.000 2.537 5 S HA 0.586 5.054 4.470 -0.003 0.000 0.271 5 S C -1.228 173.359 174.600 -0.022 0.000 1.148 5 S CA -0.454 57.738 58.200 -0.013 0.000 0.868 5 S CB 2.206 65.402 63.200 -0.007 0.000 1.115 5 S HN 0.254 8.547 8.310 -0.028 0.000 0.461 6 S N 0.639 116.334 115.700 -0.009 0.000 2.745 6 S HA 0.490 4.944 4.470 -0.027 0.000 0.306 6 S C -0.256 174.347 174.600 0.005 0.000 1.137 6 S CA -0.994 57.200 58.200 -0.011 0.000 0.900 6 S CB 1.366 64.563 63.200 -0.006 0.000 1.176 6 S HN 0.165 8.476 8.310 0.002 0.000 0.520 7 G N 2.676 111.481 108.800 0.007 0.000 4.163 7 G HA2 -0.344 3.632 3.960 0.027 0.000 0.300 7 G HA3 -0.344 3.639 3.960 0.039 0.000 0.300 7 G C 0.005 174.933 174.900 0.047 0.000 1.488 7 G CA 0.498 45.616 45.100 0.029 0.000 1.052 7 G HN 0.346 8.635 8.290 -0.002 0.000 0.687 8 T N 4.417 119.025 114.554 0.090 0.000 2.972 8 T HA -0.311 4.182 4.350 0.239 0.000 0.245 8 T C 0.125 174.832 174.700 0.011 0.000 0.977 8 T CA 0.266 62.479 62.100 0.188 0.000 1.266 8 T CB -1.031 68.039 68.868 0.337 0.000 0.985 8 T HN -0.111 8.181 8.240 0.087 0.000 0.605 9 N N 3.683 122.370 118.700 -0.023 0.000 2.453 9 N HA 0.195 4.728 4.740 -0.345 0.000 0.270 9 N C 0.362 175.757 175.510 -0.192 0.000 1.195 9 N CA -2.193 50.742 53.050 -0.192 0.000 0.902 9 N CB 0.300 38.723 38.487 -0.107 0.000 1.186 9 N HN -0.031 8.550 8.380 0.065 -0.162 0.510 10 W N -2.093 119.191 121.300 -0.028 0.000 2.338 10 W HA -0.200 4.605 4.660 -0.026 -0.161 0.304 10 W C 0.578 177.000 176.519 -0.162 0.000 1.212 10 W CA 2.122 59.442 57.345 -0.042 0.000 1.264 10 W CB -1.597 27.882 29.460 0.031 0.000 1.142 10 W HN -0.040 7.992 8.180 -0.114 0.080 0.512 11 A N -0.888 121.522 122.820 -0.683 0.000 1.917 11 A HA -0.390 3.791 4.320 -0.232 0.000 0.219 11 A C 2.207 179.579 177.584 -0.353 0.000 1.182 11 A CA 2.429 54.134 52.037 -0.553 0.000 0.633 11 A CB -0.898 17.587 19.000 -0.858 0.000 0.819 11 A HN 0.074 7.245 8.150 -1.632 0.000 0.448 12 S N -3.499 112.003 115.700 -0.330 0.000 2.436 12 S HA -0.258 4.095 4.470 -0.195 0.000 0.228 12 S C 0.225 174.698 174.600 -0.212 0.000 1.014 12 S CA 1.870 59.937 58.200 -0.222 0.000 0.950 12 S CB 0.015 63.111 63.200 -0.173 0.000 0.784 12 S HN -0.353 7.739 8.310 -0.387 -0.014 0.504 13 G N -2.442 106.201 108.800 -0.260 0.000 2.278 13 G HA2 -0.293 3.392 3.960 -0.545 0.000 0.210 13 G HA3 -0.293 3.564 3.960 -0.171 0.000 0.210 13 G C 0.518 175.408 174.900 -0.016 0.000 1.000 13 G CA 0.148 45.107 45.100 -0.235 0.000 0.635 13 G HN -0.354 7.640 8.290 -0.251 0.145 0.495 14 E N 1.622 121.806 120.200 -0.027 0.000 2.209 14 E HA -0.271 4.092 4.350 0.021 0.000 0.196 14 E C 0.067 176.704 176.600 0.062 0.000 0.993 14 E CA 2.026 58.434 56.400 0.014 0.000 0.819 14 E CB 0.376 30.069 29.700 -0.010 0.000 0.745 14 E HN -0.027 8.217 8.360 -0.073 0.072 0.477 15 D N -2.660 117.801 120.400 0.101 0.000 2.449 15 D HA 0.200 4.916 4.640 0.125 0.000 0.250 15 D C -2.071 174.379 176.300 0.250 0.000 1.050 15 D CA -0.878 53.221 54.000 0.164 0.000 1.024 15 D CB 3.060 43.984 40.800 0.207 0.000 1.218 15 D HN -0.824 7.551 8.370 0.071 0.038 0.566 16 D N -2.551 117.972 120.400 0.205 0.000 2.458 16 D HA -0.195 4.617 4.640 0.175 -0.067 0.243 16 D C -0.714 175.748 176.300 0.270 0.000 1.146 16 D CA 1.126 55.236 54.000 0.183 0.000 0.877 16 D CB -0.316 40.532 40.800 0.081 0.000 1.176 16 D HN 0.182 8.648 8.370 0.158 0.000 0.461 17 H N -2.583 116.534 119.070 0.077 0.000 2.918 17 H HA 0.474 5.141 4.556 0.027 -0.095 0.303 17 H C -2.542 172.806 175.328 0.033 0.000 1.380 17 H CA -0.968 55.128 56.048 0.079 0.000 1.134 17 H CB 2.324 32.205 29.762 0.198 0.000 1.842 17 H HN -0.352 7.958 8.280 0.049 0.000 0.533 18 V N -1.203 118.670 119.914 -0.068 0.000 2.919 18 V HA 0.248 4.222 4.120 -0.245 0.000 0.316 18 V C -1.250 174.816 176.094 -0.046 0.000 1.077 18 V CA -1.818 60.399 62.300 -0.139 0.000 0.977 18 V CB 2.851 34.633 31.823 -0.069 0.000 1.039 18 V HN 0.080 8.333 8.190 0.151 0.027 0.441 19 V N 2.773 122.639 119.914 -0.080 0.000 2.513 19 V HA 0.319 4.471 4.120 0.053 0.000 0.299 19 V C -1.327 174.746 176.094 -0.036 0.000 1.035 19 V CA -1.208 61.082 62.300 -0.017 0.000 0.889 19 V CB 2.633 34.441 31.823 -0.026 0.000 0.988 19 V HN 0.329 8.449 8.190 -0.116 0.000 0.440 20 A N 5.571 128.368 122.820 -0.039 0.000 2.574 20 A HA 0.607 5.008 4.320 -0.065 -0.121 0.297 20 A C -2.837 174.691 177.584 -0.093 0.000 1.062 20 A CA -0.944 51.050 52.037 -0.072 0.000 0.686 20 A CB 3.776 22.721 19.000 -0.090 0.000 1.285 20 A HN 0.061 8.198 8.150 -0.023 0.000 0.403 21 R N 1.737 122.180 120.500 -0.094 0.000 2.337 21 R HA 0.782 5.316 4.340 -0.095 -0.251 0.319 21 R C 0.007 176.243 176.300 -0.108 0.000 0.954 21 R CA -2.516 53.529 56.100 -0.093 0.000 0.840 21 R CB 3.093 33.353 30.300 -0.067 0.000 1.164 21 R HN 0.692 8.808 8.270 -0.088 0.101 0.472 22 A N 8.773 131.526 122.820 -0.113 0.000 2.550 22 A HA -0.203 4.197 4.320 -0.023 -0.094 0.263 22 A C 0.178 177.738 177.584 -0.040 0.000 1.065 22 A CA 0.991 53.023 52.037 -0.009 0.000 0.786 22 A CB -0.195 18.925 19.000 0.201 0.000 0.985 22 A HN 0.316 8.378 8.150 -0.146 0.000 0.518 23 E N 5.443 125.536 120.200 -0.179 0.000 2.106 23 E HA -0.226 3.860 4.350 -0.439 0.000 0.192 23 E C 0.026 176.153 176.600 -0.788 0.000 0.984 23 E CA 2.393 58.425 56.400 -0.612 0.000 0.806 23 E CB 0.724 29.831 29.700 -0.987 0.000 0.750 23 E HN 0.378 8.580 8.360 -0.098 0.100 0.458 24 Y N -4.907 115.488 120.300 0.158 0.000 2.818 24 Y HA 0.095 4.718 4.550 0.122 0.000 0.322 24 Y C -1.890 174.187 175.900 0.296 0.000 1.323 24 Y CA -2.253 55.950 58.100 0.172 0.000 1.090 24 Y CB 2.272 40.783 38.460 0.084 0.000 1.328 24 Y HN -0.678 7.655 8.280 0.112 0.015 0.482 25 D N -0.634 120.015 120.400 0.415 0.000 2.302 25 D HA -0.096 4.697 4.640 0.256 0.000 0.248 25 D C -1.089 175.384 176.300 0.289 0.000 1.094 25 D CA -0.305 53.861 54.000 0.277 0.000 0.897 25 D CB 0.768 41.663 40.800 0.160 0.000 1.200 25 D HN -0.008 8.598 8.370 0.393 0.000 0.429 26 F N 2.891 122.720 119.950 -0.202 0.000 2.623 26 F HA 0.299 4.669 4.527 -0.262 0.000 0.323 26 F C -2.930 172.542 175.800 -0.546 0.000 1.158 26 F CA -0.621 57.117 58.000 -0.437 0.000 1.030 26 F CB 2.977 41.539 39.000 -0.731 0.000 1.280 26 F HN -0.204 8.049 8.300 -0.079 0.000 0.474 27 V N 1.939 121.225 119.914 -1.046 0.000 3.369 27 V HA 0.435 4.262 4.120 -0.487 0.000 0.309 27 V C -1.842 173.668 176.094 -0.975 0.000 1.069 27 V CA -2.430 59.417 62.300 -0.755 0.000 1.042 27 V CB 2.964 34.521 31.823 -0.443 0.000 1.192 27 V HN 0.240 7.823 8.190 -1.013 0.000 0.447 28 A N -0.246 122.334 122.820 -0.401 0.000 2.252 28 A HA 0.046 4.315 4.320 -0.084 0.000 0.309 28 A C -0.293 177.210 177.584 -0.135 0.000 1.285 28 A CA -0.551 51.389 52.037 -0.162 0.000 0.900 28 A CB 0.558 19.560 19.000 0.004 0.000 1.157 28 A HN -0.082 7.902 8.150 -0.277 0.000 0.536 29 V N 2.948 122.826 119.914 -0.062 0.000 2.427 29 V HA -0.197 3.874 4.120 -0.083 0.000 0.248 29 V C 0.531 176.618 176.094 -0.012 0.000 1.051 29 V CA 2.049 64.332 62.300 -0.030 0.000 1.048 29 V CB -0.105 31.752 31.823 0.056 0.000 0.666 29 V HN 0.481 8.691 8.190 0.034 0.000 0.456 30 S N -2.483 113.226 115.700 0.015 0.000 2.811 30 S HA 0.184 4.649 4.470 -0.008 0.000 0.311 30 S C -0.566 174.045 174.600 0.018 0.000 1.152 30 S CA -1.638 56.565 58.200 0.004 0.000 0.864 30 S CB 2.405 65.599 63.200 -0.010 0.000 1.226 30 S HN -0.832 7.606 8.310 0.053 -0.097 0.541 31 D N 0.097 120.504 120.400 0.012 0.000 2.144 31 D HA -0.104 4.549 4.640 0.022 0.000 0.200 31 D C 0.996 177.320 176.300 0.040 0.000 0.978 31 D CA 2.372 56.385 54.000 0.021 0.000 0.833 31 D CB 0.248 41.056 40.800 0.012 0.000 0.961 31 D HN 0.266 8.637 8.370 0.003 0.000 0.470 32 E N -2.235 117.987 120.200 0.036 0.000 2.110 32 E HA -0.282 4.099 4.350 0.053 0.000 0.193 32 E C 0.017 176.680 176.600 0.104 0.000 0.988 32 E CA 2.186 58.617 56.400 0.052 0.000 0.804 32 E CB 0.182 29.894 29.700 0.020 0.000 0.745 32 E HN 0.262 8.619 8.360 0.019 0.015 0.458 33 E N -4.216 116.061 120.200 0.128 0.000 2.371 33 E HA -0.070 4.571 4.350 0.282 -0.122 0.257 33 E C -0.125 176.597 176.600 0.203 0.000 1.134 33 E CA 0.171 56.710 56.400 0.232 0.000 0.919 33 E CB 0.830 30.717 29.700 0.312 0.000 1.025 33 E HN -0.881 7.424 8.360 0.092 0.110 0.438 34 I N -4.012 116.725 120.570 0.278 0.000 2.646 34 I HA 0.403 4.671 4.170 0.163 0.000 0.299 34 I C -0.949 175.307 176.117 0.231 0.000 1.036 34 I CA -1.558 59.887 61.300 0.242 0.000 1.074 34 I CB 2.361 40.530 38.000 0.282 0.000 1.258 34 I HN -0.373 8.063 8.210 0.377 0.000 0.430 35 S N 3.003 118.776 115.700 0.122 0.000 2.422 35 S HA 0.183 4.569 4.470 -0.140 0.000 0.298 35 S C -0.625 174.043 174.600 0.113 0.000 1.118 35 S CA -0.733 57.466 58.200 -0.002 0.000 1.083 35 S CB 0.833 64.005 63.200 -0.047 0.000 0.971 35 S HN -0.130 8.249 8.310 0.115 0.000 0.478 36 F N 2.376 122.412 119.950 0.143 0.000 2.588 36 F HA 0.389 4.969 4.527 0.089 0.000 0.310 36 F C -2.717 173.163 175.800 0.133 0.000 1.082 36 F CA -1.514 56.560 58.000 0.123 0.000 0.929 36 F CB 2.232 41.306 39.000 0.124 0.000 1.254 36 F HN 0.168 8.149 8.300 -0.532 0.000 0.455 37 R N 0.730 121.444 120.500 0.356 0.000 2.782 37 R HA 0.267 4.733 4.340 0.209 0.000 0.258 37 R C -1.166 175.323 176.300 0.315 0.000 1.055 37 R CA -2.527 53.729 56.100 0.259 0.000 1.065 37 R CB 3.522 33.910 30.300 0.147 0.000 1.172 37 R HN 0.060 8.769 8.270 0.331 -0.240 0.510 38 A N -0.146 122.814 122.820 0.232 0.000 2.496 38 A HA -0.153 4.351 4.320 0.187 -0.072 0.278 38 A C 0.109 177.749 177.584 0.094 0.000 1.137 38 A CA 1.220 53.353 52.037 0.160 0.000 0.805 38 A CB -0.805 18.261 19.000 0.110 0.000 1.077 38 A HN 0.201 8.473 8.150 0.204 0.000 0.513 39 G N 2.812 111.651 108.800 0.066 0.000 2.247 39 G HA2 -0.149 3.814 3.960 0.004 0.000 0.111 39 G HA3 -0.149 3.833 3.960 0.036 0.000 0.111 39 G C -1.762 173.158 174.900 0.034 0.000 1.045 39 G CA -0.490 44.629 45.100 0.032 0.000 0.715 39 G HN -0.072 8.258 8.290 0.068 0.000 0.485 40 D N -0.045 120.369 120.400 0.023 0.000 2.457 40 D HA 0.295 4.948 4.640 0.021 0.000 0.240 40 D C -0.891 175.377 176.300 -0.054 0.000 1.041 40 D CA -0.942 53.062 54.000 0.006 0.000 0.861 40 D CB 3.006 43.837 40.800 0.052 0.000 1.394 40 D HN -0.492 7.887 8.370 0.015 0.000 0.473 41 M N 1.030 120.612 119.600 -0.030 0.000 2.063 41 M HA 0.504 5.183 4.480 -0.046 -0.226 0.348 41 M C -0.316 175.966 176.300 -0.030 0.000 1.180 41 M CA -2.304 52.980 55.300 -0.028 0.000 1.059 41 M CB -0.588 32.017 32.600 0.007 0.000 1.544 41 M HN 0.332 8.618 8.290 -0.007 0.000 0.447 42 L N 4.368 125.554 121.223 -0.062 0.000 2.307 42 L HA 0.267 4.603 4.340 -0.008 0.000 0.284 42 L C -0.904 176.007 176.870 0.068 0.000 1.023 42 L CA -0.942 53.876 54.840 -0.036 0.000 0.810 42 L CB 1.408 43.371 42.059 -0.160 0.000 1.231 42 L HN -0.209 7.966 8.230 -0.091 0.000 0.423 43 N N 3.333 122.125 118.700 0.154 0.000 2.406 43 N HA 0.249 5.486 4.740 0.401 -0.257 0.251 43 N C -0.816 174.894 175.510 0.335 0.000 1.069 43 N CA -0.417 52.821 53.050 0.314 0.000 0.947 43 N CB 0.509 39.136 38.487 0.234 0.000 1.111 43 N HN -0.243 8.209 8.380 0.121 0.000 0.497 44 L N 2.247 123.590 121.223 0.200 0.000 2.282 44 L HA 0.423 4.938 4.340 0.016 -0.165 0.288 44 L C -0.007 176.796 176.870 -0.110 0.000 1.033 44 L CA -1.088 53.767 54.840 0.026 0.000 0.807 44 L CB 0.543 42.590 42.059 -0.021 0.000 1.209 44 L HN -0.115 8.125 8.230 0.195 0.107 0.423 45 A N 4.012 126.534 122.820 -0.496 0.000 2.386 45 A HA 0.093 4.082 4.320 -0.551 0.000 0.248 45 A C -0.504 176.859 177.584 -0.368 0.000 1.082 45 A CA -0.697 50.905 52.037 -0.725 0.000 0.789 45 A CB 1.022 19.102 19.000 -1.533 0.000 1.025 45 A HN -0.320 7.466 8.150 -0.607 0.000 0.490 46 L N 0.380 121.441 121.223 -0.270 0.000 2.483 46 L HA -0.135 4.129 4.340 -0.127 0.000 0.276 46 L C 1.932 178.710 176.870 -0.154 0.000 1.213 46 L CA -0.098 54.647 54.840 -0.159 0.000 0.843 46 L CB 0.244 42.240 42.059 -0.105 0.000 1.107 46 L HN 0.389 8.450 8.230 -0.282 0.000 0.487 47 K N 3.744 124.082 120.400 -0.104 0.000 2.127 47 K HA -0.453 3.817 4.320 -0.083 0.000 0.212 47 K C 0.772 177.325 176.600 -0.078 0.000 1.050 47 K CA 2.908 59.147 56.287 -0.080 0.000 0.929 47 K CB -0.179 32.290 32.500 -0.052 0.000 0.715 47 K HN 0.513 8.710 8.250 -0.088 0.000 0.457 48 E N -3.921 116.235 120.200 -0.073 0.000 2.086 48 E HA -0.307 4.018 4.350 -0.042 0.000 0.200 48 E C 1.110 177.669 176.600 -0.069 0.000 1.012 48 E CA 2.412 58.777 56.400 -0.058 0.000 0.812 48 E CB -0.162 29.509 29.700 -0.047 0.000 0.743 48 E HN 0.067 8.371 8.360 -0.072 0.013 0.453 49 Q N -4.552 115.177 119.800 -0.119 0.000 2.123 49 Q HA 0.034 4.329 4.340 -0.075 0.000 0.196 49 Q C 0.898 176.818 176.000 -0.134 0.000 0.958 49 Q CA -0.111 55.609 55.803 -0.138 0.000 0.841 49 Q CB 0.824 29.404 28.738 -0.265 0.000 0.915 49 Q HN -0.148 7.929 8.270 -0.148 0.104 0.455 50 Q N -0.223 119.477 119.800 -0.166 0.000 2.394 50 Q HA -0.214 4.039 4.340 -0.145 0.000 0.347 50 Q C -0.847 175.121 176.000 -0.054 0.000 1.144 50 Q CA 0.461 56.194 55.803 -0.117 0.000 1.050 50 Q CB -0.744 27.939 28.738 -0.093 0.000 1.188 50 Q HN -0.474 7.625 8.270 -0.195 0.054 0.406 51 P HA 0.015 4.433 4.420 -0.003 0.000 0.282 51 P C -0.807 176.493 177.300 -0.000 0.000 1.286 51 P CA -0.412 62.687 63.100 -0.002 0.000 0.777 51 P CB 0.617 32.324 31.700 0.013 0.000 1.184 52 K N -1.667 118.733 120.400 0.001 0.000 2.116 52 K HA -0.198 4.122 4.320 0.001 0.000 0.203 52 K C 0.697 177.302 176.600 0.008 0.000 1.052 52 K CA 1.020 57.308 56.287 0.001 0.000 0.952 52 K CB -0.716 31.782 32.500 -0.003 0.000 0.729 52 K HN 0.018 8.268 8.250 -0.000 0.000 0.446 53 V N 0.536 120.453 119.914 0.005 0.000 2.975 53 V HA -0.299 3.817 4.120 -0.006 0.000 0.300 53 V C -0.734 175.395 176.094 0.058 0.000 1.186 53 V CA 0.546 62.852 62.300 0.011 0.000 1.311 53 V CB 0.676 32.489 31.823 -0.018 0.000 0.917 53 V HN -0.523 7.665 8.190 -0.003 0.000 0.512 54 R N 5.705 126.255 120.500 0.083 0.000 2.514 54 R HA 0.157 4.552 4.340 0.092 0.000 0.301 54 R C -0.103 176.324 176.300 0.211 0.000 0.962 54 R CA -0.702 55.465 56.100 0.111 0.000 0.882 54 R CB 1.112 31.456 30.300 0.074 0.000 1.143 54 R HN 0.201 8.510 8.270 0.064 0.000 0.452 55 G N 2.855 111.763 108.800 0.181 0.000 2.420 55 G HA2 -0.246 3.762 3.960 0.080 0.000 0.221 55 G HA3 -0.246 3.867 3.960 0.255 0.000 0.221 55 G C -1.767 173.221 174.900 0.146 0.000 1.117 55 G CA -0.233 44.974 45.100 0.178 0.000 0.657 55 G HN 0.225 8.587 8.290 0.120 0.000 0.512 56 W N 1.295 122.596 121.300 0.001 0.000 2.361 56 W HA 0.235 4.993 4.660 -0.008 -0.103 0.309 56 W C -0.194 176.321 176.519 -0.007 0.000 1.122 56 W CA -1.038 56.307 57.345 -0.001 0.000 1.208 56 W CB 0.746 30.213 29.460 0.011 0.000 1.246 56 W HN -0.489 7.960 8.180 0.594 0.088 0.490 57 L N 2.065 123.376 121.223 0.147 0.000 2.295 57 L HA 0.168 4.544 4.340 0.060 0.000 0.285 57 L C -0.832 176.094 176.870 0.093 0.000 1.035 57 L CA -1.140 53.743 54.840 0.072 0.000 0.806 57 L CB 1.086 43.146 42.059 0.003 0.000 1.214 57 L HN 0.487 8.764 8.230 0.078 0.000 0.426 58 L N 5.463 126.715 121.223 0.048 0.000 2.385 58 L HA 0.291 4.903 4.340 0.158 -0.178 0.281 58 L C -1.981 174.935 176.870 0.077 0.000 1.106 58 L CA -0.180 54.707 54.840 0.078 0.000 0.856 58 L CB 0.609 42.682 42.059 0.024 0.000 1.186 58 L HN 0.553 9.154 8.230 0.002 -0.370 0.453 59 A N 6.069 129.023 122.820 0.225 0.000 2.587 59 A HA 0.879 5.653 4.320 0.519 -0.142 0.293 59 A C -2.395 175.385 177.584 0.327 0.000 1.087 59 A CA -1.334 50.897 52.037 0.324 0.000 0.692 59 A CB 4.196 23.289 19.000 0.155 0.000 1.291 59 A HN 0.615 8.901 8.150 0.227 0.000 0.407 60 S N -0.172 115.708 115.700 0.300 0.000 2.520 60 S HA 0.465 5.085 4.470 0.132 -0.071 0.324 60 S C 0.977 175.620 174.600 0.072 0.000 1.069 60 S CA -2.482 55.789 58.200 0.119 0.000 1.121 60 S CB 0.549 63.714 63.200 -0.058 0.000 0.971 60 S HN -0.127 8.422 8.310 0.399 0.000 0.463 61 L N 8.140 129.415 121.223 0.087 0.000 1.944 61 L HA -0.277 4.083 4.340 0.034 0.000 0.218 61 L C 1.106 177.999 176.870 0.038 0.000 1.075 61 L CA 3.229 58.112 54.840 0.070 0.000 0.767 61 L CB -0.240 41.905 42.059 0.144 0.000 0.890 61 L HN 0.657 8.960 8.230 0.122 0.000 0.434 62 D N -2.686 117.734 120.400 0.033 0.000 2.077 62 D HA -0.215 4.434 4.640 0.014 0.000 0.193 62 D C 1.097 177.379 176.300 -0.029 0.000 0.989 62 D CA 2.365 56.369 54.000 0.006 0.000 0.831 62 D CB 0.551 41.353 40.800 0.005 0.000 0.979 62 D HN 0.317 8.716 8.370 0.049 0.000 0.449 63 G N -3.452 105.312 108.800 -0.059 0.000 3.246 63 G HA2 -0.074 3.902 3.960 -0.140 0.000 0.218 63 G HA3 -0.074 3.822 3.960 -0.108 0.000 0.218 63 G C -1.524 173.274 174.900 -0.171 0.000 0.978 63 G CA -0.200 44.828 45.100 -0.120 0.000 0.825 63 G HN -0.239 8.022 8.290 -0.049 0.000 0.546 64 Q N 0.082 119.809 119.800 -0.123 0.000 2.274 64 Q HA -0.101 4.139 4.340 -0.168 0.000 0.198 64 Q C -0.279 175.643 176.000 -0.131 0.000 0.955 64 Q CA 0.937 56.661 55.803 -0.131 0.000 0.859 64 Q CB 0.993 29.683 28.738 -0.081 0.000 0.956 64 Q HN -0.293 7.928 8.270 -0.082 0.000 0.516 65 T N 0.305 114.814 114.554 -0.075 0.000 2.837 65 T HA 0.091 4.410 4.350 -0.051 0.000 0.285 65 T C -1.183 173.507 174.700 -0.016 0.000 0.984 65 T CA -0.916 61.160 62.100 -0.039 0.000 1.049 65 T CB 0.785 69.654 68.868 0.001 0.000 0.947 65 T HN -0.156 8.052 8.240 -0.054 0.000 0.472 66 T N 3.609 118.175 114.554 0.020 0.000 2.855 66 T HA 0.238 4.776 4.350 0.135 -0.107 0.281 66 T C -1.308 173.491 174.700 0.165 0.000 1.007 66 T CA -1.808 60.368 62.100 0.128 0.000 1.009 66 T CB 2.333 71.347 68.868 0.242 0.000 0.983 66 T HN 0.095 8.342 8.240 0.012 0.000 0.455 67 G N 0.739 109.663 108.800 0.206 0.000 2.788 67 G HA2 0.573 4.650 3.960 0.167 0.000 0.293 67 G HA3 0.573 4.728 3.960 0.194 -0.079 0.293 67 G C -2.889 172.153 174.900 0.237 0.000 1.392 67 G CA -0.727 44.492 45.100 0.198 0.000 0.810 67 G HN 0.440 8.871 8.290 0.235 0.000 0.508 68 L N 0.163 121.543 121.223 0.262 0.000 2.281 68 L HA 0.125 4.653 4.340 0.312 0.000 0.285 68 L C -0.574 176.595 176.870 0.499 0.000 1.074 68 L CA -0.096 54.966 54.840 0.369 0.000 0.817 68 L CB 0.018 42.275 42.059 0.330 0.000 1.168 68 L HN -0.448 7.919 8.230 0.229 0.000 0.434 69 I N -2.193 118.587 120.570 0.350 0.000 2.740 69 I HA 0.657 4.956 4.170 0.214 0.000 0.303 69 I C -2.592 173.436 176.117 -0.148 0.000 1.044 69 I CA -3.724 57.682 61.300 0.176 0.000 1.064 69 I CB 2.428 40.544 38.000 0.194 0.000 1.249 69 I HN 0.325 8.707 8.210 0.288 0.000 0.433 70 P HA 0.080 3.959 4.420 -0.902 0.000 0.272 70 P C -0.994 176.149 177.300 -0.261 0.000 1.240 70 P CA -0.492 62.213 63.100 -0.658 0.000 0.791 70 P CB 1.022 32.182 31.700 -0.898 0.000 0.978 71 A N -0.285 122.415 122.820 -0.200 0.000 1.919 71 A HA -0.058 4.211 4.320 -0.084 0.000 0.211 71 A C 1.840 179.409 177.584 -0.026 0.000 1.310 71 A CA 1.316 53.299 52.037 -0.090 0.000 0.651 71 A CB 0.495 19.449 19.000 -0.077 0.000 0.996 71 A HN 0.590 8.578 8.150 -0.270 0.000 0.479 72 N N -0.928 117.766 118.700 -0.009 0.000 2.094 72 N HA -0.330 4.413 4.740 0.005 0.000 0.191 72 N C 1.271 176.831 175.510 0.084 0.000 1.023 72 N CA 2.281 55.342 53.050 0.019 0.000 0.857 72 N CB -1.066 37.415 38.487 -0.010 0.000 1.013 72 N HN 0.412 8.767 8.380 -0.041 0.000 0.426 73 Y N -4.014 116.295 120.300 0.014 0.000 2.403 73 Y HA -0.230 4.562 4.550 0.403 0.000 0.291 73 Y C -0.116 175.848 175.900 0.108 0.000 1.143 73 Y CA 1.777 59.975 58.100 0.162 0.000 1.257 73 Y CB -0.075 38.408 38.460 0.038 0.000 0.984 73 Y HN -0.198 8.239 8.280 0.278 0.010 0.550 74 V N -9.069 110.913 119.914 0.114 0.000 2.769 74 V HA 0.319 4.500 4.120 -0.030 -0.079 0.312 74 V C -1.415 174.646 176.094 -0.057 0.000 1.058 74 V CA -2.769 59.518 62.300 -0.022 0.000 0.952 74 V CB 2.408 34.160 31.823 -0.118 0.000 1.019 74 V HN -0.433 7.622 8.190 0.091 0.190 0.445 75 K N 3.232 123.579 120.400 -0.088 0.000 2.376 75 K HA 0.288 4.570 4.320 -0.063 0.000 0.257 75 K C -1.010 175.546 176.600 -0.072 0.000 0.939 75 K CA -1.728 54.511 56.287 -0.079 0.000 0.809 75 K CB 2.521 34.963 32.500 -0.097 0.000 1.121 75 K HN -0.234 7.844 8.250 -0.103 0.110 0.425 76 I N 7.250 127.785 120.570 -0.060 0.000 2.529 76 I HA -0.040 4.248 4.170 -0.060 -0.154 0.284 76 I C -0.089 175.997 176.117 -0.051 0.000 1.082 76 I CA 0.397 61.663 61.300 -0.056 0.000 1.406 76 I CB -0.580 37.390 38.000 -0.051 0.000 1.405 76 I HN 0.615 8.792 8.210 -0.054 0.000 0.548 77 L N 6.097 127.290 121.223 -0.050 0.000 2.467 77 L HA 0.314 4.628 4.340 -0.042 0.000 0.213 77 L C 0.311 177.156 176.870 -0.042 0.000 1.053 77 L CA 0.059 54.873 54.840 -0.043 0.000 0.847 77 L CB 0.677 42.713 42.059 -0.039 0.000 1.075 77 L HN 0.133 8.332 8.230 -0.052 0.000 0.479 78 G N -1.709 107.061 108.800 -0.050 0.000 1.882 78 G HA2 -0.100 3.830 3.960 -0.051 0.000 0.256 78 G HA3 -0.100 3.832 3.960 -0.047 0.000 0.256 78 G C -2.541 172.312 174.900 -0.077 0.000 2.065 78 G CA -0.365 44.703 45.100 -0.054 0.000 0.882 78 G HN -0.813 7.444 8.290 -0.054 0.000 0.574 79 K N 1.740 122.087 120.400 -0.088 0.000 2.494 79 K HA -0.253 3.967 4.320 -0.166 0.000 0.273 79 K C -0.489 176.022 176.600 -0.148 0.000 0.970 79 K CA 0.920 57.128 56.287 -0.131 0.000 0.963 79 K CB 0.813 33.249 32.500 -0.106 0.000 0.913 79 K HN 0.128 8.334 8.250 -0.073 0.000 0.502 80 R N 1.405 121.760 120.500 -0.241 0.000 2.837 80 R HA 0.344 4.617 4.340 -0.113 0.000 0.271 80 R C -1.426 174.780 176.300 -0.157 0.000 0.993 80 R CA -1.497 54.487 56.100 -0.192 0.000 0.931 80 R CB 3.820 33.998 30.300 -0.203 0.000 1.206 80 R HN 0.048 8.105 8.270 -0.355 0.000 0.474 81 R N -0.281 120.185 120.500 -0.056 0.000 2.549 81 R HA 0.141 4.478 4.340 -0.006 0.000 0.259 81 R C 0.673 177.009 176.300 0.061 0.000 1.095 81 R CA -1.042 55.057 56.100 -0.001 0.000 1.148 81 R CB 1.039 31.341 30.300 0.003 0.000 1.181 81 R HN 0.106 8.350 8.270 -0.042 0.000 0.571 82 G N -2.053 106.796 108.800 0.082 0.000 2.855 82 G HA2 -0.151 3.988 3.960 0.162 0.000 0.248 82 G HA3 -0.151 3.861 3.960 0.087 0.000 0.248 82 G C -0.866 174.086 174.900 0.087 0.000 1.243 82 G CA -0.039 45.126 45.100 0.108 0.000 0.881 82 G HN 0.239 8.567 8.290 0.063 0.000 0.598 83 R N 0.646 121.193 120.500 0.078 0.000 2.087 83 R HA -0.018 4.357 4.340 0.059 0.000 0.216 83 R C 2.228 178.551 176.300 0.037 0.000 1.114 83 R CA 2.382 58.515 56.100 0.056 0.000 1.002 83 R CB 0.900 31.227 30.300 0.045 0.000 0.903 83 R HN -0.333 7.870 8.270 0.080 0.115 0.445 84 K N -0.704 119.716 120.400 0.034 0.000 2.059 84 K HA -0.296 4.036 4.320 0.020 0.000 0.212 84 K C 1.708 178.322 176.600 0.023 0.000 1.050 84 K CA 2.934 59.236 56.287 0.025 0.000 0.927 84 K CB -0.927 31.587 32.500 0.024 0.000 0.714 84 K HN -0.480 7.793 8.250 0.039 0.000 0.447 85 T N -1.261 113.309 114.554 0.027 0.000 2.848 85 T HA -0.246 4.115 4.350 0.018 0.000 0.269 85 T C 0.263 174.974 174.700 0.018 0.000 1.081 85 T CA 2.036 64.149 62.100 0.021 0.000 1.125 85 T CB 0.219 69.101 68.868 0.023 0.000 0.848 85 T HN -0.175 8.083 8.240 0.033 0.003 0.503 86 I N 1.149 121.731 120.570 0.020 0.000 2.664 86 I HA -0.343 3.836 4.170 0.014 0.000 0.284 86 I C -0.700 175.424 176.117 0.012 0.000 1.154 86 I CA 1.663 62.972 61.300 0.016 0.000 1.402 86 I CB -0.430 37.581 38.000 0.018 0.000 1.395 86 I HN -0.302 7.729 8.210 0.024 0.193 0.545 87 E N 2.752 122.958 120.200 0.010 0.000 2.328 87 E HA -0.407 3.946 4.350 0.007 0.000 0.233 87 E C -0.719 175.885 176.600 0.008 0.000 1.219 87 E CA 1.123 57.528 56.400 0.008 0.000 0.717 87 E CB -1.686 28.019 29.700 0.007 0.000 1.210 87 E HN 0.425 8.791 8.360 0.009 0.000 0.381 88 S N -0.996 114.710 115.700 0.009 0.000 2.438 88 S HA 0.011 4.487 4.470 0.009 0.000 0.220 88 S C 0.362 174.966 174.600 0.007 0.000 1.045 88 S CA 1.262 59.468 58.200 0.009 0.000 0.940 88 S CB 1.202 64.408 63.200 0.011 0.000 0.863 88 S HN -0.274 8.037 8.310 0.009 0.004 0.539 89 G N 1.378 110.182 108.800 0.007 0.000 3.022 89 G HA2 0.482 4.445 3.960 0.005 0.000 0.284 89 G HA3 0.482 4.445 3.960 0.006 0.000 0.284 89 G C -2.919 171.984 174.900 0.005 0.000 1.375 89 G CA -0.650 44.454 45.100 0.006 0.000 0.902 89 G HN 0.022 8.317 8.290 0.008 0.000 0.538 90 P HA 0.451 4.873 4.420 0.003 0.000 0.272 90 P C -1.421 175.881 177.300 0.003 0.000 1.230 90 P CA 0.026 63.128 63.100 0.003 0.000 0.788 90 P CB 0.890 32.591 31.700 0.003 0.000 0.949 91 S N -0.508 115.193 115.700 0.002 0.000 2.547 91 S HA 0.125 4.596 4.470 0.001 0.000 0.270 91 S C -1.225 173.375 174.600 0.001 0.000 1.150 91 S CA -0.428 57.773 58.200 0.001 0.000 0.850 91 S CB 1.644 64.845 63.200 0.002 0.000 1.118 91 S HN -0.216 8.095 8.310 0.002 0.000 0.461 92 S N 1.839 117.539 115.700 -0.000 0.000 2.573 92 S HA 0.058 4.528 4.470 -0.000 0.000 0.277 92 S C 1.126 175.725 174.600 -0.001 0.000 1.346 92 S CA 0.062 58.262 58.200 -0.001 0.000 1.034 92 S CB 0.711 63.910 63.200 -0.001 0.000 0.879 92 S HN -0.006 8.304 8.310 -0.000 0.000 0.528 93 G N 0.000 108.799 108.800 -0.001 0.000 5.446 93 G HA2 0.000 nan 3.960 nan 0.000 0.244 93 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 93 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 93 G HN 0.000 8.289 8.290 -0.001 0.000 0.925