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 2hfv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGSSHHHHHH SSGRENLYFQ GHLRELLRTN DAVLLSAVGA LLDGADIGHL DATA SEQUENCE VLDQNMSILE GSLGVIPRRV LVHEDDLAGA RRLLTDAGLA HELRSDD 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 M HA 0.000 4.492 4.480 0.020 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.612 32.600 0.019 0.000 1.302 2 G N 3.781 112.602 108.800 0.035 0.000 2.730 2 G HA2 -0.094 3.926 3.960 0.101 0.000 0.644 2 G HA3 -0.094 3.900 3.960 0.058 0.000 0.644 2 G C -1.054 173.848 174.900 0.004 0.000 1.168 2 G CA -0.487 44.646 45.100 0.055 0.000 1.240 2 G HN 0.258 8.566 8.290 0.030 0.000 0.551 3 S N 1.572 117.236 115.700 -0.060 0.000 2.584 3 S HA -0.065 4.332 4.470 -0.121 0.000 0.270 3 S C 0.480 174.890 174.600 -0.317 0.000 1.346 3 S CA -0.277 57.799 58.200 -0.207 0.000 1.018 3 S CB 1.169 64.197 63.200 -0.286 0.000 0.899 3 S HN -0.086 8.223 8.310 -0.002 0.000 0.542 4 S N 2.303 117.866 115.700 -0.228 0.000 2.498 4 S HA -0.039 4.399 4.470 -0.054 0.000 0.314 4 S C -0.742 173.753 174.600 -0.175 0.000 1.141 4 S CA 0.437 58.560 58.200 -0.127 0.000 1.087 4 S CB -0.301 62.873 63.200 -0.044 0.000 1.178 4 S HN 0.249 8.451 8.310 -0.180 0.000 0.533 5 H N 7.295 126.399 119.070 0.056 0.000 2.908 5 H HA 0.173 4.751 4.556 0.037 0.000 0.269 5 H C -0.852 174.530 175.328 0.090 0.000 1.303 5 H CA -0.551 55.542 56.048 0.075 0.000 1.341 5 H CB -0.751 29.081 29.762 0.117 0.000 1.519 5 H HN 0.306 8.616 8.280 0.049 0.000 0.505 6 H N 6.125 125.185 119.070 -0.017 0.000 2.786 6 H HA 0.250 4.861 4.556 0.091 0.000 0.284 6 H C -0.769 174.490 175.328 -0.116 0.000 1.104 6 H CA -0.568 55.478 56.048 -0.003 0.000 1.339 6 H CB 0.383 30.142 29.762 -0.006 0.000 1.427 6 H HN 0.085 8.374 8.280 0.014 0.000 0.497 7 H N 5.157 124.368 119.070 0.235 0.000 2.676 7 H HA 0.303 4.946 4.556 0.144 0.000 0.352 7 H C -0.506 174.946 175.328 0.206 0.000 1.193 7 H CA -0.955 55.184 56.048 0.153 0.000 1.243 7 H CB 2.144 31.922 29.762 0.027 0.000 1.751 7 H HN 0.364 8.821 8.280 0.294 0.000 0.567 8 H N -0.919 118.258 119.070 0.178 0.000 3.026 8 H HA 0.329 4.886 4.556 0.001 0.000 0.352 8 H C -1.819 173.486 175.328 -0.039 0.000 1.090 8 H CA -0.205 55.847 56.048 0.007 0.000 1.268 8 H CB 1.206 30.938 29.762 -0.049 0.000 1.816 8 H HN 0.078 8.279 8.280 -0.131 0.000 0.518 9 H N 4.932 123.888 119.070 -0.189 0.000 3.108 9 H HA 0.317 4.781 4.556 -0.154 0.000 0.329 9 H C -1.750 173.496 175.328 -0.135 0.000 0.978 9 H CA 0.333 56.285 56.048 -0.160 0.000 1.413 9 H CB 1.730 31.443 29.762 -0.081 0.000 1.670 9 H HN 0.141 8.401 8.280 -0.034 0.000 0.512 10 H N 6.498 125.473 119.070 -0.158 0.000 2.597 10 H HA 0.206 4.691 4.556 -0.118 0.000 0.303 10 H C -0.730 174.421 175.328 -0.295 0.000 1.057 10 H CA -0.474 55.479 56.048 -0.158 0.000 1.261 10 H CB 0.635 30.381 29.762 -0.027 0.000 1.397 10 H HN 0.167 8.359 8.280 -0.146 0.000 0.461 11 S N 3.756 119.356 115.700 -0.167 0.000 2.689 11 S HA 0.239 4.647 4.470 -0.103 0.000 0.274 11 S C -0.770 173.792 174.600 -0.063 0.000 1.176 11 S CA 0.106 58.212 58.200 -0.157 0.000 1.014 11 S CB 1.701 64.734 63.200 -0.278 0.000 1.071 11 S HN 0.312 8.564 8.310 -0.096 0.000 0.478 12 S N 5.153 120.833 115.700 -0.034 0.000 2.395 12 S HA 0.179 4.639 4.470 -0.017 0.000 0.207 12 S C -0.127 174.462 174.600 -0.017 0.000 1.454 12 S CA 1.031 59.219 58.200 -0.020 0.000 1.211 12 S CB -0.133 63.057 63.200 -0.016 0.000 1.093 12 S HN 0.289 8.579 8.310 -0.033 0.000 0.472 13 G N 3.378 112.169 108.800 -0.015 0.000 4.956 13 G HA2 0.139 4.091 3.960 -0.013 0.000 0.290 13 G HA3 0.139 4.093 3.960 -0.010 0.000 0.290 13 G C -0.866 174.025 174.900 -0.015 0.000 1.352 13 G CA 0.340 45.432 45.100 -0.013 0.000 0.983 13 G HN 0.118 8.399 8.290 -0.015 0.000 0.581 14 R N 3.653 124.143 120.500 -0.017 0.000 3.266 14 R HA 0.037 4.365 4.340 -0.020 0.000 0.224 14 R C 0.274 176.558 176.300 -0.027 0.000 1.525 14 R CA -0.498 55.590 56.100 -0.020 0.000 1.364 14 R CB -1.200 29.090 30.300 -0.017 0.000 1.276 14 R HN 0.244 8.505 8.270 -0.016 0.000 0.660 15 E N 0.797 120.982 120.200 -0.026 0.000 2.452 15 E HA -0.027 4.300 4.350 -0.038 0.000 0.197 15 E C -0.136 176.441 176.600 -0.038 0.000 1.022 15 E CA -0.169 56.213 56.400 -0.030 0.000 0.890 15 E CB 0.094 29.785 29.700 -0.014 0.000 0.918 15 E HN -0.356 7.956 8.360 -0.022 0.035 0.496 16 N N 0.158 118.841 118.700 -0.028 0.000 2.400 16 N HA -0.138 4.621 4.740 0.031 0.000 0.267 16 N C -0.259 175.219 175.510 -0.054 0.000 1.208 16 N CA 0.074 53.120 53.050 -0.006 0.000 0.951 16 N CB -0.303 38.180 38.487 -0.007 0.000 1.227 16 N HN -0.230 8.094 8.380 -0.027 0.039 0.488 17 L N 4.374 125.476 121.223 -0.202 0.000 2.640 17 L HA 0.150 4.363 4.340 -0.212 0.000 0.230 17 L C -0.480 176.115 176.870 -0.457 0.000 1.123 17 L CA -0.160 54.443 54.840 -0.396 0.000 0.900 17 L CB -0.172 41.517 42.059 -0.616 0.000 1.146 17 L HN 0.253 8.354 8.230 -0.215 0.000 0.484 18 Y N -1.822 118.574 120.300 0.159 0.000 3.123 18 Y HA 0.119 4.708 4.550 0.066 0.000 0.305 18 Y C -0.764 175.306 175.900 0.282 0.000 1.560 18 Y CA -1.229 56.951 58.100 0.133 0.000 1.048 18 Y CB 1.601 40.072 38.460 0.018 0.000 1.380 18 Y HN -0.788 7.706 8.280 0.117 -0.144 0.618 19 F N -1.649 118.427 119.950 0.210 0.000 2.388 19 F HA -0.205 4.373 4.527 0.085 0.000 0.436 19 F C -0.889 174.956 175.800 0.076 0.000 1.174 19 F CA 0.099 58.161 58.000 0.103 0.000 1.408 19 F CB -0.442 38.602 39.000 0.072 0.000 2.118 19 F HN -0.069 8.284 8.300 0.089 0.000 0.768 20 Q N 2.525 122.418 119.800 0.154 0.000 2.490 20 Q HA 0.069 4.494 4.340 0.142 0.000 0.226 20 Q C -0.691 175.380 176.000 0.119 0.000 1.132 20 Q CA 0.059 55.937 55.803 0.125 0.000 0.928 20 Q CB -0.510 28.276 28.738 0.081 0.000 1.299 20 Q HN 0.228 8.545 8.270 0.079 0.000 0.528 21 G N 3.889 112.784 108.800 0.158 0.000 2.637 21 G HA2 0.124 4.162 3.960 0.130 0.000 0.112 21 G HA3 0.124 4.342 3.960 0.148 -0.169 0.112 21 G C -1.716 173.326 174.900 0.236 0.000 1.181 21 G CA 0.637 45.833 45.100 0.160 0.000 1.150 21 G HN -0.300 8.097 8.290 0.178 0.000 0.561 22 H N -2.242 116.859 119.070 0.051 0.000 1.795 22 H HA 0.020 4.572 4.556 -0.007 0.000 0.115 22 H C -1.978 173.352 175.328 0.003 0.000 1.163 22 H CA 1.274 57.322 56.048 -0.000 0.000 0.434 22 H CB 2.308 32.046 29.762 -0.040 0.000 0.319 22 H HN 0.457 9.270 8.280 0.164 -0.435 0.209 23 L N -2.084 119.228 121.223 0.148 0.000 2.401 23 L HA 0.644 5.214 4.340 0.112 -0.163 0.266 23 L C -0.930 176.001 176.870 0.102 0.000 0.991 23 L CA -0.922 53.987 54.840 0.115 0.000 0.818 23 L CB 3.486 45.612 42.059 0.112 0.000 1.321 23 L HN -0.180 8.150 8.230 0.166 0.000 0.413 24 R N 0.002 120.561 120.500 0.098 0.000 2.744 24 R HA 0.344 4.728 4.340 0.072 0.000 0.279 24 R C -2.152 174.193 176.300 0.074 0.000 0.977 24 R CA -2.190 53.959 56.100 0.081 0.000 0.906 24 R CB 3.948 34.298 30.300 0.083 0.000 1.197 24 R HN -0.018 8.317 8.270 0.109 0.000 0.463 25 E N 1.402 121.638 120.200 0.059 0.000 2.313 25 E HA -0.101 4.284 4.350 0.058 0.000 0.276 25 E C -0.674 175.955 176.600 0.047 0.000 1.031 25 E CA 0.447 56.879 56.400 0.052 0.000 0.857 25 E CB 0.926 30.651 29.700 0.042 0.000 1.040 25 E HN 0.265 8.657 8.360 0.053 0.000 0.408 26 L N 3.937 125.187 121.223 0.046 0.000 2.546 26 L HA 0.140 4.502 4.340 0.038 0.000 0.182 26 L C -0.532 176.358 176.870 0.033 0.000 1.167 26 L CA 1.150 56.014 54.840 0.039 0.000 0.845 26 L CB 2.109 44.191 42.059 0.038 0.000 1.134 26 L HN 0.694 8.954 8.230 0.050 0.000 0.500 27 L N -9.341 111.901 121.223 0.033 0.000 2.510 27 L HA 0.739 5.172 4.340 0.031 -0.074 0.252 27 L C -2.310 174.578 176.870 0.030 0.000 1.091 27 L CA -1.651 53.208 54.840 0.031 0.000 0.888 27 L CB 3.627 45.704 42.059 0.031 0.000 1.507 27 L HN -0.539 7.713 8.230 0.035 0.000 0.407 28 R N -2.588 117.929 120.500 0.029 0.000 2.707 28 R HA 0.644 5.103 4.340 0.025 -0.103 0.272 28 R C -1.504 174.809 176.300 0.021 0.000 1.011 28 R CA -1.022 55.093 56.100 0.025 0.000 0.893 28 R CB 2.942 33.257 30.300 0.025 0.000 1.233 28 R HN 0.290 8.579 8.270 0.031 0.000 0.464 29 T N -0.175 114.389 114.554 0.017 0.000 2.800 29 T HA 0.141 4.498 4.350 0.012 0.000 0.327 29 T C -1.764 172.941 174.700 0.009 0.000 1.838 29 T CA -0.163 61.944 62.100 0.011 0.000 1.024 29 T CB 1.457 70.328 68.868 0.006 0.000 1.755 29 T HN 0.623 8.874 8.240 0.018 0.000 0.507 30 N N 1.439 120.143 118.700 0.005 0.000 2.184 30 N HA 0.027 4.771 4.740 0.007 0.000 0.206 30 N C -1.467 174.043 175.510 0.000 0.000 1.151 30 N CA -0.303 52.749 53.050 0.004 0.000 0.878 30 N CB 1.028 39.517 38.487 0.005 0.000 1.014 30 N HN 0.269 8.651 8.380 0.004 0.000 0.512 31 D N 2.369 122.766 120.400 -0.004 0.000 2.358 31 D HA -0.040 4.595 4.640 -0.008 0.000 0.258 31 D C 0.040 176.336 176.300 -0.008 0.000 1.223 31 D CA 0.583 54.578 54.000 -0.009 0.000 0.886 31 D CB 1.128 41.918 40.800 -0.016 0.000 1.120 31 D HN -0.608 7.701 8.370 -0.003 0.060 0.482 32 A N 7.352 130.168 122.820 -0.006 0.000 1.972 32 A HA -0.265 4.054 4.320 -0.002 0.000 0.219 32 A C 1.329 178.908 177.584 -0.009 0.000 1.169 32 A CA 2.847 54.882 52.037 -0.005 0.000 0.635 32 A CB -0.238 18.759 19.000 -0.004 0.000 0.810 32 A HN 0.716 8.862 8.150 -0.006 0.000 0.446 33 V N -0.181 119.726 119.914 -0.013 0.000 2.323 33 V HA -0.458 3.654 4.120 -0.014 0.000 0.244 33 V C 1.664 177.746 176.094 -0.020 0.000 1.041 33 V CA 3.804 66.094 62.300 -0.016 0.000 1.025 33 V CB -0.051 31.761 31.823 -0.019 0.000 0.656 33 V HN -0.550 7.740 8.190 -0.013 -0.109 0.451 34 L N 0.130 121.340 121.223 -0.023 0.000 2.046 34 L HA -0.303 4.019 4.340 -0.030 0.000 0.208 34 L C 1.550 178.407 176.870 -0.021 0.000 1.077 34 L CA 3.307 58.132 54.840 -0.026 0.000 0.747 34 L CB -0.233 41.809 42.059 -0.028 0.000 0.896 34 L HN 0.173 8.826 8.230 -0.022 -0.436 0.432 35 L N -3.184 118.030 121.223 -0.014 0.000 2.201 35 L HA -0.443 3.891 4.340 -0.011 0.000 0.212 35 L C 2.344 179.205 176.870 -0.016 0.000 1.105 35 L CA 3.120 57.954 54.840 -0.010 0.000 0.775 35 L CB -0.755 41.304 42.059 0.000 0.000 0.913 35 L HN 0.258 8.480 8.230 -0.012 0.000 0.440 36 S N -0.040 115.651 115.700 -0.016 0.000 2.395 36 S HA -0.240 4.222 4.470 -0.014 0.000 0.225 36 S C 1.527 176.109 174.600 -0.029 0.000 1.027 36 S CA 3.750 61.939 58.200 -0.018 0.000 0.965 36 S CB -0.516 62.676 63.200 -0.013 0.000 0.812 36 S HN -0.417 7.752 8.310 -0.015 0.132 0.482 37 A N 2.294 125.095 122.820 -0.031 0.000 1.858 37 A HA -0.215 4.086 4.320 -0.033 0.000 0.216 37 A C 1.853 179.407 177.584 -0.050 0.000 1.190 37 A CA 3.118 55.133 52.037 -0.035 0.000 0.617 37 A CB -0.768 18.213 19.000 -0.031 0.000 0.827 37 A HN -0.090 7.964 8.150 -0.027 0.080 0.443 38 V N -2.545 117.337 119.914 -0.053 0.000 2.407 38 V HA -0.568 3.510 4.120 -0.070 0.000 0.248 38 V C 1.923 177.936 176.094 -0.136 0.000 1.055 38 V CA 4.049 66.304 62.300 -0.076 0.000 1.049 38 V CB -0.438 31.351 31.823 -0.056 0.000 0.662 38 V HN 0.133 8.298 8.190 -0.042 0.000 0.455 39 G N -1.475 107.252 108.800 -0.122 0.000 2.421 39 G HA2 -0.362 3.405 3.960 -0.322 0.000 0.216 39 G HA3 -0.362 3.547 3.960 -0.086 0.000 0.216 39 G C 0.437 175.235 174.900 -0.170 0.000 1.171 39 G CA 2.084 47.079 45.100 -0.175 0.000 0.775 39 G HN -0.448 7.784 8.290 -0.076 0.012 0.543 40 A N 2.192 124.957 122.820 -0.091 0.000 1.972 40 A HA -0.306 3.985 4.320 -0.048 0.000 0.219 40 A C 2.174 179.712 177.584 -0.077 0.000 1.169 40 A CA 2.648 54.646 52.037 -0.064 0.000 0.635 40 A CB -0.543 18.433 19.000 -0.040 0.000 0.810 40 A HN -0.126 7.982 8.150 -0.071 0.000 0.446 41 L N -2.229 118.938 121.223 -0.092 0.000 1.994 41 L HA -0.448 3.857 4.340 -0.058 0.000 0.208 41 L C 2.417 179.224 176.870 -0.106 0.000 1.071 41 L CA 3.059 57.849 54.840 -0.082 0.000 0.745 41 L CB -0.179 41.836 42.059 -0.074 0.000 0.892 41 L HN -0.498 7.656 8.230 -0.096 0.018 0.431 42 L N -2.697 118.412 121.223 -0.190 0.000 2.072 42 L HA -0.444 3.820 4.340 -0.126 0.000 0.205 42 L C 2.056 178.845 176.870 -0.135 0.000 1.079 42 L CA 3.028 57.735 54.840 -0.222 0.000 0.752 42 L CB -0.530 41.246 42.059 -0.472 0.000 0.906 42 L HN -0.432 7.659 8.230 -0.232 0.000 0.436 43 D N -1.020 119.294 120.400 -0.145 0.000 2.144 43 D HA -0.245 4.492 4.640 0.162 0.000 0.200 43 D C 3.068 179.372 176.300 0.007 0.000 0.978 43 D CA 3.457 57.478 54.000 0.036 0.000 0.833 43 D CB -0.147 40.688 40.800 0.058 0.000 0.961 43 D HN 0.289 8.510 8.370 -0.249 0.000 0.470 44 G N -0.882 107.904 108.800 -0.024 0.000 2.443 44 G HA2 -0.206 3.748 3.960 -0.011 0.000 0.219 44 G HA3 -0.206 3.786 3.960 -0.024 -0.046 0.219 44 G C 0.058 174.948 174.900 -0.017 0.000 1.131 44 G CA 1.118 46.207 45.100 -0.019 0.000 0.775 44 G HN 0.190 8.342 8.290 -0.048 0.108 0.547 45 A N -1.634 121.174 122.820 -0.021 0.000 2.387 45 A HA 0.153 4.464 4.320 -0.016 0.000 0.234 45 A C -1.092 176.484 177.584 -0.012 0.000 1.253 45 A CA -0.998 51.028 52.037 -0.018 0.000 0.894 45 A CB 0.493 19.479 19.000 -0.024 0.000 0.963 45 A HN -0.725 7.264 8.150 -0.030 0.143 0.508 46 D N -3.207 117.192 120.400 -0.002 0.000 2.870 46 D HA -0.433 4.213 4.640 0.011 0.000 0.228 46 D C -1.076 175.218 176.300 -0.009 0.000 1.147 46 D CA 1.112 55.111 54.000 -0.001 0.000 0.757 46 D CB -0.929 39.863 40.800 -0.014 0.000 1.091 46 D HN -0.379 7.793 8.370 0.002 0.199 0.429 47 I N -0.871 119.706 120.570 0.011 0.000 2.352 47 I HA 0.022 4.167 4.170 -0.042 0.000 0.290 47 I C -0.045 176.069 176.117 -0.004 0.000 1.036 47 I CA -0.073 61.222 61.300 -0.008 0.000 1.336 47 I CB 0.299 38.294 38.000 -0.008 0.000 1.407 47 I HN 0.051 8.251 8.210 0.021 0.023 0.497 48 G N 7.952 116.617 108.800 -0.226 0.000 2.327 48 G HA2 -0.070 3.604 3.960 -0.477 0.000 0.278 48 G HA3 -0.070 3.198 3.960 -1.154 0.000 0.278 48 G C -1.454 173.117 174.900 -0.549 0.000 1.145 48 G CA 0.286 45.007 45.100 -0.631 0.000 1.097 48 G HN 0.628 8.797 8.290 -0.202 0.000 0.430 49 H N 3.674 122.561 119.070 -0.305 0.000 2.855 49 H HA 0.479 5.074 4.556 -0.072 -0.082 0.363 49 H C -2.080 173.241 175.328 -0.011 0.000 1.185 49 H CA -2.794 53.189 56.048 -0.107 0.000 1.174 49 H CB 3.291 33.014 29.762 -0.065 0.000 1.857 49 H HN -0.345 7.583 8.280 -0.587 0.000 0.565 50 L N 1.010 122.314 121.223 0.136 0.000 2.471 50 L HA 0.339 4.690 4.340 0.018 0.000 0.263 50 L C -1.371 175.574 176.870 0.126 0.000 0.985 50 L CA -0.476 54.418 54.840 0.091 0.000 0.868 50 L CB 2.347 44.468 42.059 0.103 0.000 1.203 50 L HN 0.883 9.130 8.230 0.203 0.106 0.429 51 V N 3.276 123.272 119.914 0.136 0.000 3.528 51 V HA 0.337 4.708 4.120 0.094 -0.195 0.294 51 V C -0.794 175.340 176.094 0.067 0.000 1.404 51 V CA -0.602 61.763 62.300 0.109 0.000 1.065 51 V CB 0.209 32.110 31.823 0.129 0.000 0.904 51 V HN 0.227 8.491 8.190 0.124 0.000 0.435 52 L N 1.638 122.893 121.223 0.053 0.000 2.397 52 L HA 0.286 4.646 4.340 0.034 0.000 0.263 52 L C -1.116 175.772 176.870 0.030 0.000 1.136 52 L CA -0.851 54.010 54.840 0.035 0.000 1.019 52 L CB -0.817 41.256 42.059 0.023 0.000 1.352 52 L HN -0.463 7.729 8.230 0.056 0.071 0.420 53 D N 5.104 125.522 120.400 0.030 0.000 2.165 53 D HA -0.001 4.655 4.640 0.025 0.000 0.213 53 D C -0.519 175.792 176.300 0.018 0.000 0.983 53 D CA 1.437 55.452 54.000 0.025 0.000 0.881 53 D CB 1.102 41.917 40.800 0.025 0.000 1.028 53 D HN 0.061 8.450 8.370 0.032 0.000 0.457 54 Q N -3.390 116.420 119.800 0.017 0.000 2.421 54 Q HA 0.236 4.583 4.340 0.012 0.000 0.280 54 Q C -2.298 173.709 176.000 0.013 0.000 1.085 54 Q CA -1.017 54.794 55.803 0.013 0.000 0.807 54 Q CB 3.797 32.542 28.738 0.011 0.000 1.405 54 Q HN 0.077 8.359 8.270 0.019 0.000 0.419 55 N N 0.960 119.667 118.700 0.011 0.000 2.461 55 N HA 0.202 4.949 4.740 0.011 0.000 0.284 55 N C -0.863 174.652 175.510 0.008 0.000 1.049 55 N CA -0.287 52.769 53.050 0.010 0.000 0.889 55 N CB 1.685 40.178 38.487 0.011 0.000 1.365 55 N HN 0.225 8.611 8.380 0.009 0.000 0.499 56 M N 4.923 124.527 119.600 0.007 0.000 2.242 56 M HA 0.032 4.515 4.480 0.005 0.000 0.344 56 M C -0.362 175.941 176.300 0.005 0.000 1.140 56 M CA 0.375 55.678 55.300 0.005 0.000 1.160 56 M CB 1.070 33.673 32.600 0.005 0.000 1.491 56 M HN 0.128 8.423 8.290 0.008 0.000 0.459 57 S N 2.324 118.026 115.700 0.004 0.000 2.573 57 S HA -0.056 4.416 4.470 0.003 0.000 0.277 57 S C 0.289 174.891 174.600 0.003 0.000 1.346 57 S CA 0.239 58.441 58.200 0.003 0.000 1.034 57 S CB 0.651 63.852 63.200 0.002 0.000 0.879 57 S HN 0.136 8.448 8.310 0.003 0.000 0.528 58 I N 0.927 121.499 120.570 0.002 0.000 3.444 58 I HA -0.104 4.068 4.170 0.002 0.000 0.287 58 I C -0.422 175.696 176.117 0.001 0.000 1.302 58 I CA -0.413 60.888 61.300 0.002 0.000 1.368 58 I CB 0.139 38.141 38.000 0.002 0.000 1.048 58 I HN 0.201 8.412 8.210 0.002 0.000 0.487 59 L N 1.239 122.463 121.223 0.001 0.000 2.395 59 L HA -0.005 4.336 4.340 0.001 0.000 0.268 59 L C -0.594 176.277 176.870 0.001 0.000 1.223 59 L CA 0.092 54.932 54.840 0.001 0.000 1.093 59 L CB -2.235 39.825 42.059 0.001 0.000 1.349 59 L HN -0.542 7.590 8.230 0.002 0.098 0.427 60 E N 4.136 124.336 120.200 0.001 0.000 3.702 60 E HA -0.329 4.021 4.350 0.000 0.000 0.159 60 E C -0.921 175.680 176.600 0.001 0.000 1.963 60 E CA 0.201 56.602 56.400 0.000 0.000 0.824 60 E CB 0.014 29.714 29.700 0.000 0.000 1.065 60 E HN -0.385 7.948 8.360 0.001 0.028 0.346 61 G N 1.535 110.336 108.800 0.001 0.000 2.636 61 G HA2 -0.013 3.948 3.960 0.002 0.000 0.246 61 G HA3 -0.013 3.948 3.960 0.002 0.000 0.246 61 G C -0.197 174.703 174.900 0.001 0.000 1.216 61 G CA -0.589 44.512 45.100 0.001 0.000 0.854 61 G HN 0.031 8.322 8.290 0.001 0.000 0.572 62 S N 0.335 116.036 115.700 0.002 0.000 2.632 62 S HA 0.003 4.474 4.470 0.001 0.000 0.267 62 S C 0.687 175.288 174.600 0.001 0.000 1.193 62 S CA -0.215 57.986 58.200 0.001 0.000 1.003 62 S CB 0.935 64.136 63.200 0.002 0.000 1.073 62 S HN -0.310 8.001 8.310 0.002 0.000 0.553 63 L N -0.706 120.518 121.223 0.001 0.000 2.202 63 L HA 0.051 4.391 4.340 -0.000 0.000 0.205 63 L C 0.155 177.025 176.870 0.001 0.000 1.083 63 L CA 0.607 55.448 54.840 0.000 0.000 0.790 63 L CB -0.019 42.040 42.059 0.000 0.000 0.942 63 L HN 0.003 8.234 8.230 0.001 0.000 0.452 64 G N -4.794 104.007 108.800 0.002 0.000 5.569 64 G HA2 0.143 4.105 3.960 0.003 0.000 0.192 64 G HA3 0.143 4.104 3.960 0.003 0.000 0.192 64 G C -0.816 174.087 174.900 0.004 0.000 0.708 64 G CA 0.061 45.163 45.100 0.003 0.000 0.628 64 G HN -0.474 7.817 8.290 0.002 0.000 0.345 65 V N 0.940 120.856 119.914 0.004 0.000 2.725 65 V HA 0.042 4.164 4.120 0.004 0.000 0.247 65 V C 0.043 176.140 176.094 0.006 0.000 1.058 65 V CA 1.516 63.819 62.300 0.004 0.000 1.080 65 V CB 0.919 32.744 31.823 0.004 0.000 0.713 65 V HN -0.367 7.825 8.190 0.004 0.000 0.465 66 I N 0.442 121.016 120.570 0.006 0.000 2.428 66 I HA 0.433 4.608 4.170 0.008 0.000 0.279 66 I C -2.539 173.583 176.117 0.009 0.000 1.040 66 I CA -3.991 57.314 61.300 0.007 0.000 1.171 66 I CB -0.693 37.311 38.000 0.007 0.000 1.312 66 I HN -0.330 7.883 8.210 0.005 0.000 0.470 67 P HA 0.272 4.699 4.420 0.010 0.000 0.292 67 P C -1.424 175.885 177.300 0.015 0.000 1.283 67 P CA -1.047 62.060 63.100 0.012 0.000 0.835 67 P CB 0.969 32.676 31.700 0.012 0.000 1.017 68 R N 0.430 120.940 120.500 0.017 0.000 2.674 68 R HA 0.335 4.688 4.340 0.022 0.000 0.266 68 R C -1.141 175.174 176.300 0.025 0.000 1.016 68 R CA -1.449 54.664 56.100 0.022 0.000 1.062 68 R CB 3.036 33.350 30.300 0.024 0.000 1.142 68 R HN 0.375 8.654 8.270 0.015 0.000 0.517 69 R N -0.914 119.605 120.500 0.031 0.000 2.686 69 R HA 0.517 4.971 4.340 0.031 -0.096 0.283 69 R C -1.569 174.758 176.300 0.046 0.000 0.978 69 R CA -1.362 54.759 56.100 0.035 0.000 0.897 69 R CB 3.036 33.356 30.300 0.033 0.000 1.192 69 R HN 0.325 8.615 8.270 0.034 0.000 0.457 70 V N 3.800 123.742 119.914 0.046 0.000 2.350 70 V HA 0.443 4.771 4.120 0.075 -0.163 0.276 70 V C -1.859 174.275 176.094 0.066 0.000 1.028 70 V CA -0.859 61.476 62.300 0.058 0.000 0.860 70 V CB -0.035 31.810 31.823 0.037 0.000 0.990 70 V HN 0.937 9.033 8.190 0.039 0.117 0.453 71 L N 7.793 129.070 121.223 0.089 0.000 2.303 71 L HA 0.696 5.181 4.340 0.083 -0.095 0.266 71 L C -1.113 175.836 176.870 0.131 0.000 1.011 71 L CA -1.348 53.551 54.840 0.099 0.000 0.818 71 L CB 3.281 45.399 42.059 0.100 0.000 1.326 71 L HN 1.052 9.227 8.230 0.101 0.115 0.435 72 V N -7.421 112.574 119.914 0.134 0.000 3.160 72 V HA 0.696 5.003 4.120 0.162 -0.090 0.310 72 V C -1.321 174.908 176.094 0.224 0.000 1.181 72 V CA -3.036 59.355 62.300 0.151 0.000 1.047 72 V CB 3.464 35.339 31.823 0.087 0.000 1.068 72 V HN -0.210 8.051 8.190 0.118 0.000 0.441 73 H N 0.626 119.709 119.070 0.021 0.000 2.764 73 H HA 0.135 4.833 4.556 -0.017 -0.152 0.341 73 H C 1.678 176.980 175.328 -0.043 0.000 1.072 73 H CA -0.379 55.653 56.048 -0.026 0.000 1.444 73 H CB 0.684 30.410 29.762 -0.060 0.000 1.458 73 H HN 0.459 8.809 8.280 0.116 0.000 0.572 74 E N 5.129 125.359 120.200 0.050 0.000 2.409 74 E HA -0.354 4.037 4.350 0.068 0.000 0.198 74 E C 1.920 178.439 176.600 -0.136 0.000 1.024 74 E CA 2.689 59.101 56.400 0.020 0.000 0.861 74 E CB -0.242 29.520 29.700 0.103 0.000 0.788 74 E HN 0.135 8.496 8.360 0.001 0.000 0.521 75 D N 0.245 120.571 120.400 -0.122 0.000 2.149 75 D HA -0.215 4.256 4.640 -0.281 0.000 0.198 75 D C 0.670 176.884 176.300 -0.144 0.000 0.990 75 D CA 2.878 56.777 54.000 -0.168 0.000 0.839 75 D CB 0.077 40.835 40.800 -0.071 0.000 0.948 75 D HN 0.206 8.490 8.370 -0.058 0.051 0.460 76 D N -2.032 118.330 120.400 -0.063 0.000 2.720 76 D HA 0.317 4.919 4.640 -0.063 0.000 0.285 76 D C -0.433 175.862 176.300 -0.008 0.000 1.359 76 D CA -0.544 53.430 54.000 -0.043 0.000 0.818 76 D CB 0.904 41.685 40.800 -0.032 0.000 1.108 76 D HN -0.284 7.955 8.370 -0.016 0.121 0.474 77 L N 1.921 123.147 121.223 0.005 0.000 1.970 77 L HA -0.334 4.041 4.340 0.059 0.000 0.212 77 L C 0.978 177.880 176.870 0.053 0.000 1.071 77 L CA 3.813 58.685 54.840 0.054 0.000 0.751 77 L CB -0.443 41.681 42.059 0.108 0.000 0.889 77 L HN -0.721 7.314 8.230 -0.034 0.175 0.432 78 A N -2.416 120.439 122.820 0.059 0.000 1.969 78 A HA -0.248 4.107 4.320 0.058 0.000 0.218 78 A C 2.178 179.779 177.584 0.029 0.000 1.169 78 A CA 2.795 54.865 52.037 0.055 0.000 0.635 78 A CB -0.959 18.086 19.000 0.076 0.000 0.810 78 A HN 0.409 8.598 8.150 0.064 0.000 0.445 79 G N -1.439 107.369 108.800 0.013 0.000 2.404 79 G HA2 -0.365 3.598 3.960 0.005 0.000 0.215 79 G HA3 -0.365 3.591 3.960 -0.006 0.000 0.215 79 G C 0.979 175.879 174.900 0.001 0.000 1.174 79 G CA 1.141 46.243 45.100 0.003 0.000 0.780 79 G HN -0.245 7.932 8.290 0.007 0.118 0.537 80 A N 1.973 124.794 122.820 0.002 0.000 1.902 80 A HA -0.240 4.071 4.320 -0.014 0.000 0.217 80 A C 2.108 179.693 177.584 0.001 0.000 1.181 80 A CA 2.891 54.926 52.037 -0.003 0.000 0.623 80 A CB -0.683 18.319 19.000 0.003 0.000 0.818 80 A HN 0.475 8.520 8.150 0.006 0.108 0.443 81 R N -2.880 117.628 120.500 0.013 0.000 2.115 81 R HA -0.334 4.013 4.340 0.012 0.000 0.230 81 R C 2.335 178.642 176.300 0.012 0.000 1.111 81 R CA 3.411 59.520 56.100 0.016 0.000 0.976 81 R CB -0.164 30.151 30.300 0.025 0.000 0.870 81 R HN -0.484 7.798 8.270 0.020 0.000 0.445 82 R N 0.306 120.813 120.500 0.011 0.000 2.073 82 R HA -0.226 4.120 4.340 0.010 0.000 0.234 82 R C 2.076 178.377 176.300 0.003 0.000 1.134 82 R CA 2.665 58.771 56.100 0.009 0.000 0.952 82 R CB -0.846 29.460 30.300 0.010 0.000 0.850 82 R HN -0.159 8.029 8.270 0.014 0.090 0.433 83 L N -0.146 121.076 121.223 -0.002 0.000 1.994 83 L HA -0.277 4.059 4.340 -0.007 0.000 0.208 83 L C 1.838 178.703 176.870 -0.008 0.000 1.071 83 L CA 3.404 58.239 54.840 -0.008 0.000 0.745 83 L CB -0.282 41.767 42.059 -0.017 0.000 0.892 83 L HN -0.006 8.151 8.230 -0.002 0.071 0.431 84 L N -4.177 117.041 121.223 -0.009 0.000 2.191 84 L HA -0.444 3.889 4.340 -0.012 0.000 0.212 84 L C 2.001 178.873 176.870 0.005 0.000 1.103 84 L CA 3.360 58.197 54.840 -0.006 0.000 0.769 84 L CB -0.804 41.252 42.059 -0.005 0.000 0.908 84 L HN 0.229 8.454 8.230 -0.009 0.000 0.438 85 T N -0.753 113.805 114.554 0.007 0.000 2.901 85 T HA -0.299 4.060 4.350 0.015 0.000 0.252 85 T C 0.888 175.593 174.700 0.008 0.000 1.035 85 T CA 4.093 66.199 62.100 0.010 0.000 1.142 85 T CB 0.098 68.971 68.868 0.009 0.000 0.869 85 T HN -0.395 7.724 8.240 0.005 0.124 0.442 86 D N -0.172 120.230 120.400 0.005 0.000 2.123 86 D HA -0.111 4.532 4.640 0.005 0.000 0.200 86 D C 0.525 176.826 176.300 0.002 0.000 0.976 86 D CA 2.090 56.092 54.000 0.003 0.000 0.831 86 D CB 0.647 41.449 40.800 0.002 0.000 0.974 86 D HN -0.033 8.230 8.370 0.004 0.109 0.469 87 A N -1.439 121.381 122.820 -0.001 0.000 2.594 87 A HA 0.349 4.668 4.320 -0.001 0.000 0.292 87 A C -1.071 176.509 177.584 -0.006 0.000 1.026 87 A CA -0.434 51.601 52.037 -0.003 0.000 0.983 87 A CB 0.737 19.734 19.000 -0.006 0.000 1.233 87 A HN -0.002 8.147 8.150 -0.002 0.000 0.519 88 G N -2.045 106.753 108.800 -0.002 0.000 2.446 88 G HA2 0.224 4.177 3.960 -0.011 0.000 0.200 88 G HA3 0.224 4.282 3.960 -0.006 -0.101 0.200 88 G C -1.101 173.801 174.900 0.003 0.000 1.707 88 G CA 0.697 45.794 45.100 -0.005 0.000 0.697 88 G HN -0.368 7.923 8.290 0.002 0.000 0.675 89 L N -4.303 116.930 121.223 0.016 0.000 1.967 89 L HA 0.180 4.538 4.340 0.030 0.000 0.222 89 L C -0.573 176.336 176.870 0.064 0.000 1.189 89 L CA 0.689 55.549 54.840 0.034 0.000 1.303 89 L CB 1.409 43.482 42.059 0.024 0.000 2.607 89 L HN 0.103 8.343 8.230 0.017 0.000 0.524 90 A N 0.064 122.920 122.820 0.059 0.000 1.726 90 A HA -0.324 4.024 4.320 0.046 0.000 0.224 90 A C -1.508 176.139 177.584 0.105 0.000 1.317 90 A CA 1.159 53.230 52.037 0.058 0.000 0.685 90 A CB -1.086 17.931 19.000 0.028 0.000 1.175 90 A HN -0.378 7.798 8.150 0.043 0.000 0.230 91 H N 1.027 120.096 119.070 -0.002 0.000 1.785 91 H HA -0.026 4.529 4.556 -0.001 0.000 0.135 91 H C -0.270 175.058 175.328 0.000 0.000 1.141 91 H CA -0.100 55.947 56.048 -0.001 0.000 1.104 91 H CB 1.112 30.873 29.762 -0.002 0.000 0.672 91 H HN -0.067 8.284 8.280 0.119 0.000 0.274 92 E N -0.060 120.256 120.200 0.193 0.000 2.403 92 E HA 0.091 4.517 4.350 0.128 0.000 0.187 92 E C -1.164 175.471 176.600 0.059 0.000 1.073 92 E CA -0.431 56.039 56.400 0.118 0.000 0.888 92 E CB -0.035 29.721 29.700 0.094 0.000 1.035 92 E HN 0.142 8.620 8.360 0.197 0.000 0.471 93 L N -1.006 120.243 121.223 0.043 0.000 2.410 93 L HA -0.096 4.400 4.340 0.030 -0.137 0.273 93 L C 0.036 176.916 176.870 0.018 0.000 1.144 93 L CA 0.295 55.151 54.840 0.027 0.000 0.863 93 L CB -0.095 41.976 42.059 0.021 0.000 1.140 93 L HN -0.591 7.556 8.230 0.045 0.110 0.463 94 R N 2.940 123.453 120.500 0.021 0.000 2.902 94 R HA 0.272 4.618 4.340 0.011 0.000 0.258 94 R C -0.678 175.633 176.300 0.018 0.000 1.071 94 R CA -1.994 54.116 56.100 0.017 0.000 1.024 94 R CB 3.491 33.803 30.300 0.019 0.000 1.184 94 R HN 1.089 9.259 8.270 0.025 0.115 0.492 95 S N 0.946 116.655 115.700 0.015 0.000 2.767 95 S HA 0.271 4.754 4.470 0.021 0.000 0.300 95 S C -0.412 174.199 174.600 0.019 0.000 1.123 95 S CA -1.888 56.322 58.200 0.017 0.000 0.992 95 S CB 1.729 64.935 63.200 0.010 0.000 1.138 95 S HN -0.006 8.431 8.310 0.012 -0.120 0.550 96 D N -1.585 118.827 120.400 0.020 0.000 2.608 96 D HA -0.057 4.597 4.640 0.023 0.000 0.224 96 D C -0.936 175.371 176.300 0.012 0.000 1.123 96 D CA -0.534 53.478 54.000 0.020 0.000 1.030 96 D CB -1.641 39.175 40.800 0.026 0.000 1.093 96 D HN 0.075 8.458 8.370 0.021 0.000 0.497 97 D N 0.000 120.406 120.400 0.010 0.000 6.856 97 D HA 0.000 4.642 4.640 0.003 0.000 0.175 97 D CA 0.000 54.003 54.000 0.006 0.000 0.868 97 D CB 0.000 40.803 40.800 0.005 0.000 0.688 97 D HN 0.000 8.334 8.370 0.013 0.044 0.683