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 2l0s_1_A DATA FIRST_RESID -3 DATA SEQUENCE TYQXcLKGTG ENYRGNVAVT VSGHTcQHWS AQTPHTHNXR TPENFPSKNL DATA SEQUENCE DENYcRNPDG KXRAPWcHTT NSQVRWEYcK IPScDS 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 -3 T HA 0.000 4.393 4.350 0.072 0.000 0.228 -3 T C 0.000 174.761 174.700 0.102 0.000 1.109 -3 T CA 0.000 62.141 62.100 0.069 0.000 1.349 -3 T CB 0.000 68.898 68.868 0.051 0.000 0.612 -2 Y N 1.287 121.586 120.300 -0.000 0.000 2.497 -2 Y HA 0.107 4.661 4.550 0.006 0.000 0.265 -2 Y C -0.528 175.376 175.900 0.007 0.000 1.111 -2 Y CA 0.500 58.601 58.100 0.002 0.000 1.288 -2 Y CB 0.849 39.307 38.460 -0.003 0.000 1.082 -2 Y HN 0.152 8.554 8.280 0.202 0.000 0.536 2 L N 2.044 123.315 121.223 0.080 0.000 2.375 2 L HA 0.229 4.633 4.340 0.106 0.000 0.271 2 L C -0.025 176.868 176.870 0.038 0.000 1.107 2 L CA -0.115 54.750 54.840 0.042 0.000 0.806 2 L CB 2.746 44.769 42.059 -0.061 0.000 1.146 2 L HN 0.532 8.711 8.230 0.035 0.072 0.447 3 K N 3.293 123.718 120.400 0.043 0.000 3.101 3 K HA 0.214 4.556 4.320 0.037 0.000 0.229 3 K C 0.182 176.786 176.600 0.006 0.000 1.232 3 K CA -0.815 55.496 56.287 0.040 0.000 1.210 3 K CB -1.286 31.261 32.500 0.078 0.000 1.284 3 K HN 0.224 8.495 8.250 0.035 0.000 0.448 4 G N 1.997 110.788 108.800 -0.015 0.000 4.766 4 G HA2 -0.487 3.457 3.960 -0.026 0.000 0.314 4 G HA3 -0.487 3.468 3.960 -0.009 0.000 0.314 4 G C 0.758 175.641 174.900 -0.029 0.000 1.427 4 G CA 1.479 46.567 45.100 -0.020 0.000 1.024 4 G HN 0.278 8.479 8.290 -0.018 0.078 0.754 5 T N 2.675 117.222 114.554 -0.011 0.000 3.043 5 T HA -0.135 4.352 4.350 0.015 -0.128 0.263 5 T C 0.593 175.275 174.700 -0.029 0.000 1.094 5 T CA -0.617 61.486 62.100 0.004 0.000 1.127 5 T CB 0.963 69.847 68.868 0.026 0.000 0.905 5 T HN -0.352 7.887 8.240 -0.001 0.000 0.490 6 G N 2.342 111.108 108.800 -0.057 0.000 2.363 6 G HA2 -0.420 3.527 3.960 -0.021 0.000 0.286 6 G HA3 -0.420 3.300 3.960 -0.399 0.000 0.286 6 G C -0.302 174.554 174.900 -0.073 0.000 0.975 6 G CA 0.651 45.662 45.100 -0.149 0.000 1.309 6 G HN -0.586 7.577 8.290 -0.022 0.113 0.491 7 E N 0.008 120.236 120.200 0.046 0.000 2.011 7 E HA -0.268 4.159 4.350 -0.012 -0.084 0.191 7 E C -0.290 176.401 176.600 0.153 0.000 0.980 7 E CA 2.826 59.254 56.400 0.046 0.000 0.814 7 E CB 0.525 30.241 29.700 0.026 0.000 0.775 7 E HN 0.267 8.661 8.360 0.057 0.000 0.454 8 N N -2.620 116.182 118.700 0.170 0.000 2.389 8 N HA 0.038 4.881 4.740 0.172 0.000 0.260 8 N C 0.722 176.343 175.510 0.184 0.000 1.191 8 N CA -0.947 52.200 53.050 0.162 0.000 0.885 8 N CB -1.021 37.508 38.487 0.069 0.000 1.162 8 N HN -0.049 8.407 8.380 0.126 0.000 0.512 9 Y N -1.431 118.879 120.300 0.017 0.000 1.911 9 Y HA -0.388 4.170 4.550 0.014 0.000 0.244 9 Y C -0.238 175.671 175.900 0.015 0.000 1.139 9 Y CA 2.461 60.570 58.100 0.016 0.000 1.070 9 Y CB -1.176 37.294 38.460 0.017 0.000 0.919 9 Y HN -0.159 8.443 8.280 0.667 0.078 0.497 10 R N -2.359 117.640 120.500 -0.835 0.000 2.977 10 R HA 0.146 4.315 4.340 -0.284 0.000 0.161 10 R C -0.507 175.438 176.300 -0.591 0.000 0.805 10 R CA 0.014 55.767 56.100 -0.578 0.000 1.044 10 R CB 2.035 32.054 30.300 -0.467 0.000 1.433 10 R HN -0.199 6.671 8.270 -2.334 0.000 0.570 11 G N -1.961 106.254 108.800 -0.974 0.000 2.618 11 G HA2 -0.229 3.544 3.960 -0.312 0.000 0.180 11 G HA3 -0.229 3.586 3.960 -0.242 0.000 0.180 11 G C -1.252 173.167 174.900 -0.802 0.000 1.092 11 G CA -0.327 44.444 45.100 -0.549 0.000 0.856 11 G HN 0.186 7.364 8.290 -1.852 0.000 0.496 12 N N -2.135 116.223 118.700 -0.570 0.000 2.638 12 N HA -0.055 4.394 4.740 -0.485 0.000 0.220 12 N C -0.027 175.326 175.510 -0.263 0.000 1.031 12 N CA 0.243 53.058 53.050 -0.392 0.000 1.062 12 N CB 0.506 38.877 38.487 -0.194 0.000 1.406 12 N HN -0.628 7.431 8.380 -0.535 0.000 0.495 13 V N 1.410 121.304 119.914 -0.034 0.000 2.585 13 V HA -0.085 4.041 4.120 0.010 0.000 0.296 13 V C -0.117 176.028 176.094 0.084 0.000 1.035 13 V CA 1.160 63.487 62.300 0.046 0.000 1.084 13 V CB 0.387 32.281 31.823 0.118 0.000 0.953 13 V HN -0.192 8.034 8.190 0.060 0.000 0.483 14 A N 7.488 130.352 122.820 0.073 0.000 2.616 14 A HA 0.368 4.885 4.320 0.167 -0.097 0.294 14 A C -1.806 175.805 177.584 0.044 0.000 1.091 14 A CA -0.539 51.565 52.037 0.111 0.000 0.971 14 A CB 0.529 19.626 19.000 0.162 0.000 1.222 14 A HN 0.451 8.626 8.150 0.042 0.000 0.521 15 V N -2.193 117.755 119.914 0.056 0.000 2.841 15 V HA 0.430 4.573 4.120 0.038 0.000 0.310 15 V C -0.099 176.041 176.094 0.077 0.000 1.090 15 V CA -2.224 60.106 62.300 0.050 0.000 0.930 15 V CB 4.111 35.958 31.823 0.039 0.000 1.014 15 V HN -0.574 7.588 8.190 0.074 0.072 0.425 16 T N 0.428 115.041 114.554 0.097 0.000 2.680 16 T HA -0.123 4.362 4.350 0.134 -0.054 0.314 16 T C 0.604 175.376 174.700 0.120 0.000 1.045 16 T CA -0.563 61.616 62.100 0.133 0.000 1.025 16 T CB 1.103 70.084 68.868 0.188 0.000 1.000 16 T HN -0.007 8.293 8.240 0.099 0.000 0.535 17 V N -0.265 119.730 119.914 0.134 0.000 2.392 17 V HA -0.329 3.839 4.120 0.080 0.000 0.249 17 V C 0.207 176.345 176.094 0.073 0.000 1.059 17 V CA 2.440 64.799 62.300 0.099 0.000 1.051 17 V CB 0.166 32.054 31.823 0.108 0.000 0.658 17 V HN 0.571 8.751 8.190 0.162 0.106 0.455 18 S N -0.761 115.002 115.700 0.104 0.000 2.671 18 S HA 0.186 4.648 4.470 -0.012 0.000 0.272 18 S C -0.002 174.556 174.600 -0.070 0.000 1.174 18 S CA -0.077 58.133 58.200 0.016 0.000 1.004 18 S CB 1.352 64.580 63.200 0.047 0.000 1.077 18 S HN -0.795 7.613 8.310 0.175 0.006 0.553 19 G N -1.034 107.621 108.800 -0.241 0.000 3.374 19 G HA2 0.053 3.958 3.960 -0.090 0.000 0.252 19 G HA3 0.053 3.901 3.960 -0.187 0.000 0.252 19 G C -1.351 173.417 174.900 -0.220 0.000 1.326 19 G CA -0.373 44.612 45.100 -0.193 0.000 1.133 19 G HN 0.302 8.405 8.290 -0.312 0.000 0.528 20 H N 0.698 119.772 119.070 0.006 0.000 2.527 20 H HA 0.103 4.663 4.556 0.006 0.000 0.321 20 H C -0.440 174.889 175.328 0.001 0.000 1.087 20 H CA -0.176 55.876 56.048 0.007 0.000 1.337 20 H CB 0.979 30.748 29.762 0.011 0.000 1.440 20 H HN -0.581 7.540 8.280 -0.064 0.121 0.490 21 T N 5.712 120.330 114.554 0.107 0.000 2.834 21 T HA -0.105 4.264 4.350 0.031 0.000 0.298 21 T C -0.725 173.984 174.700 0.016 0.000 0.966 21 T CA 1.950 64.077 62.100 0.045 0.000 1.141 21 T CB 0.393 69.278 68.868 0.028 0.000 0.905 21 T HN 0.451 8.756 8.240 0.107 0.000 0.535 22 c N 8.477 127.053 118.600 -0.039 0.000 2.663 22 c HA -0.055 4.586 4.570 -0.115 -0.140 0.398 22 c C 0.503 174.459 174.090 -0.222 0.000 1.356 22 c CA 0.354 56.597 56.329 -0.143 0.000 1.629 22 c CB -2.337 40.062 42.510 -0.185 0.000 2.402 22 c HN 0.217 8.431 8.230 -0.025 0.000 0.598 23 Q N 6.555 126.246 119.800 -0.182 0.000 2.337 23 Q HA -0.155 4.156 4.340 -0.049 0.000 0.270 23 Q C -0.389 175.419 176.000 -0.319 0.000 1.002 23 Q CA 0.332 56.049 55.803 -0.143 0.000 0.888 23 Q CB 1.722 30.434 28.738 -0.043 0.000 1.222 23 Q HN 0.639 8.734 8.270 -0.116 0.105 0.400 24 H N 5.748 124.692 119.070 -0.210 0.000 2.972 24 H HA -0.328 4.177 4.556 -0.312 -0.135 0.343 24 H C 0.864 176.096 175.328 -0.159 0.000 1.054 24 H CA 2.361 58.284 56.048 -0.209 0.000 1.412 24 H CB 0.012 29.738 29.762 -0.060 0.000 1.385 24 H HN 0.377 8.786 8.280 0.214 0.000 0.600 25 W N 2.715 124.092 121.300 0.127 0.000 2.402 25 W HA -0.273 4.489 4.660 0.171 0.000 0.286 25 W C 2.007 178.689 176.519 0.271 0.000 1.221 25 W CA 2.143 59.596 57.345 0.180 0.000 1.257 25 W CB 0.045 29.543 29.460 0.064 0.000 1.120 25 W HN 0.146 8.285 8.180 -0.069 0.000 0.551 26 S N -4.517 111.404 115.700 0.369 0.000 2.522 26 S HA -0.082 4.508 4.470 0.199 0.000 0.227 26 S C -0.242 174.445 174.600 0.145 0.000 0.986 26 S CA 1.007 59.334 58.200 0.212 0.000 0.929 26 S CB -0.071 63.210 63.200 0.136 0.000 0.769 26 S HN -0.240 8.261 8.310 0.353 0.021 0.529 27 A N 1.169 124.110 122.820 0.200 0.000 2.276 27 A HA 0.211 4.563 4.320 0.053 0.000 0.300 27 A C -0.631 177.042 177.584 0.149 0.000 1.235 27 A CA -0.836 51.278 52.037 0.128 0.000 0.867 27 A CB 1.050 20.119 19.000 0.114 0.000 1.137 27 A HN -0.625 7.493 8.150 0.284 0.203 0.527 28 Q N 2.665 122.475 119.800 0.015 0.000 2.280 28 Q HA 0.065 4.309 4.340 -0.161 0.000 0.202 28 Q C -0.877 175.133 176.000 0.017 0.000 0.903 28 Q CA 0.212 55.981 55.803 -0.056 0.000 0.948 28 Q CB 0.612 29.291 28.738 -0.099 0.000 1.058 28 Q HN 0.526 8.798 8.270 0.003 0.000 0.493 29 T N -0.712 113.865 114.554 0.038 0.000 2.912 29 T HA 0.399 4.753 4.350 0.006 0.000 0.299 29 T C -2.376 172.326 174.700 0.003 0.000 1.052 29 T CA -3.313 58.794 62.100 0.011 0.000 0.996 29 T CB 1.830 70.693 68.868 -0.008 0.000 1.070 29 T HN -0.604 7.562 8.240 0.050 0.104 0.465 30 P HA -0.120 4.241 4.420 -0.099 0.000 0.216 30 P C -0.946 176.279 177.300 -0.125 0.000 1.153 30 P CA 1.762 64.768 63.100 -0.157 0.000 0.848 30 P CB 0.503 32.007 31.700 -0.326 0.000 0.787 31 H N -0.108 119.003 119.070 0.069 0.000 2.668 31 H HA 0.163 4.761 4.556 0.069 0.000 0.303 31 H C -0.604 174.780 175.328 0.093 0.000 1.074 31 H CA -1.239 54.856 56.048 0.078 0.000 1.406 31 H CB 0.169 29.984 29.762 0.088 0.000 1.442 31 H HN 0.196 8.776 8.280 -0.034 -0.321 0.482 32 T N 5.667 120.325 114.554 0.172 0.000 3.842 32 T HA -0.140 4.328 4.350 -0.017 -0.128 0.267 32 T C -0.717 174.004 174.700 0.036 0.000 1.173 32 T CA -1.162 60.968 62.100 0.050 0.000 1.142 32 T CB -1.155 67.734 68.868 0.035 0.000 1.191 32 T HN 0.325 8.680 8.240 0.192 0.000 0.895 33 H N 4.768 123.813 119.070 -0.041 0.000 2.482 33 H HA 0.184 4.755 4.556 0.025 0.000 0.344 33 H C -1.639 173.739 175.328 0.082 0.000 1.151 33 H CA -1.272 54.754 56.048 -0.037 0.000 1.300 33 H CB 1.859 31.390 29.762 -0.384 0.000 1.494 33 H HN -0.496 7.637 8.280 -0.210 0.022 0.542 37 T N -3.137 111.699 114.554 0.470 0.000 2.942 37 T HA 0.672 5.459 4.350 0.507 -0.133 0.289 37 T C -1.730 173.103 174.700 0.222 0.000 1.044 37 T CA -3.950 58.357 62.100 0.345 0.000 1.023 37 T CB 2.441 71.409 68.868 0.165 0.000 1.123 37 T HN -0.428 8.099 8.240 0.478 0.000 0.512 38 P HA 0.011 4.453 4.420 0.037 0.000 0.236 38 P C -0.255 177.075 177.300 0.050 0.000 1.172 38 P CA 1.385 64.528 63.100 0.071 0.000 0.759 38 P CB -0.128 31.611 31.700 0.064 0.000 0.843 39 E N -4.029 116.203 120.200 0.054 0.000 2.452 39 E HA -0.090 4.260 4.350 -0.000 0.000 0.197 39 E C 0.072 176.655 176.600 -0.029 0.000 1.022 39 E CA 1.072 57.478 56.400 0.010 0.000 0.890 39 E CB -0.552 29.153 29.700 0.009 0.000 0.918 39 E HN 0.118 8.450 8.360 0.085 0.079 0.496 40 N N -1.041 117.654 118.700 -0.010 0.000 2.510 40 N HA 0.022 4.627 4.740 -0.225 0.000 0.186 40 N C 0.044 175.278 175.510 -0.460 0.000 1.051 40 N CA 1.261 54.202 53.050 -0.182 0.000 0.877 40 N CB 1.972 40.439 38.487 -0.035 0.000 1.183 40 N HN -0.026 8.200 8.380 0.081 0.202 0.443 41 F N -2.087 117.841 119.950 -0.037 0.000 2.564 41 F HA 0.427 4.925 4.527 -0.048 0.000 0.329 41 F C -2.244 173.501 175.800 -0.092 0.000 1.458 41 F CA -2.411 55.548 58.000 -0.069 0.000 1.117 41 F CB 0.105 39.041 39.000 -0.107 0.000 1.383 41 F HN 0.197 8.615 8.300 0.197 0.000 0.571 42 P HA -0.025 4.398 4.420 0.005 0.000 0.219 42 P C 1.061 178.366 177.300 0.007 0.000 1.150 42 P CA 1.791 64.896 63.100 0.008 0.000 0.814 42 P CB 0.311 32.006 31.700 -0.009 0.000 0.787 43 S N -3.881 111.831 115.700 0.020 0.000 2.650 43 S HA -0.084 4.392 4.470 0.010 0.000 0.219 43 S C 0.262 174.876 174.600 0.024 0.000 0.960 43 S CA 1.264 59.476 58.200 0.020 0.000 0.925 43 S CB -0.957 62.255 63.200 0.021 0.000 0.775 43 S HN 0.165 8.460 8.310 0.024 0.028 0.525 44 K N -1.159 119.249 120.400 0.014 0.000 2.374 44 K HA 0.223 4.533 4.320 -0.018 0.000 0.202 44 K C -1.401 175.136 176.600 -0.104 0.000 1.040 44 K CA -1.803 54.459 56.287 -0.041 0.000 1.085 44 K CB 0.084 32.540 32.500 -0.074 0.000 0.873 44 K HN -0.650 7.407 8.250 0.023 0.207 0.539 45 N N -2.571 116.084 118.700 -0.075 0.000 2.681 45 N HA -0.461 4.252 4.740 -0.046 0.000 0.259 45 N C -1.798 173.616 175.510 -0.160 0.000 1.066 45 N CA 0.190 53.198 53.050 -0.070 0.000 0.717 45 N CB -1.202 37.278 38.487 -0.012 0.000 0.885 45 N HN -0.415 7.762 8.380 -0.041 0.179 0.547 46 L N -0.899 120.176 121.223 -0.247 0.000 2.376 46 L HA -0.014 3.813 4.340 -0.855 0.000 0.250 46 L C -1.013 175.805 176.870 -0.087 0.000 1.335 46 L CA -0.503 54.059 54.840 -0.463 0.000 1.214 46 L CB -2.387 39.385 42.059 -0.479 0.000 1.395 46 L HN 0.100 8.229 8.230 -0.169 0.000 0.424 47 D N 3.756 124.123 120.400 -0.056 0.000 2.277 47 D HA 0.110 4.704 4.640 -0.077 0.000 0.249 47 D C 0.123 176.218 176.300 -0.342 0.000 1.134 47 D CA 0.390 54.301 54.000 -0.147 0.000 0.863 47 D CB 1.239 41.934 40.800 -0.175 0.000 1.143 47 D HN -0.090 8.194 8.370 -0.070 0.045 0.458 48 E N 1.852 121.917 120.200 -0.224 0.000 3.361 48 E HA -0.523 3.875 4.350 0.080 0.000 0.443 48 E C -0.599 175.893 176.600 -0.179 0.000 1.573 48 E CA 3.544 59.821 56.400 -0.206 0.000 1.190 48 E CB -0.955 28.386 29.700 -0.599 0.000 1.374 48 E HN 0.727 9.033 8.360 -0.090 0.000 0.442 49 N N -3.312 115.149 118.700 -0.399 0.000 2.162 49 N HA 0.095 4.377 4.740 -0.763 0.000 0.232 49 N C -0.952 174.505 175.510 -0.089 0.000 1.361 49 N CA -0.574 52.181 53.050 -0.492 0.000 0.786 49 N CB 1.621 39.645 38.487 -0.771 0.000 1.290 49 N HN -0.344 7.705 8.380 -0.551 0.000 0.505 50 Y N -0.296 120.074 120.300 0.117 0.000 2.683 50 Y HA -0.086 4.654 4.550 0.100 -0.130 0.340 50 Y C 0.888 176.987 175.900 0.333 0.000 1.245 50 Y CA -0.972 57.244 58.100 0.195 0.000 1.485 50 Y CB -0.462 38.115 38.460 0.195 0.000 1.328 50 Y HN -0.209 8.008 8.280 -0.104 0.000 0.603 51 c N 4.492 123.341 118.600 0.415 0.000 2.758 51 c HA -0.127 4.613 4.570 0.283 0.000 0.384 51 c C -0.172 174.110 174.090 0.321 0.000 1.197 51 c CA 0.640 57.161 56.329 0.320 0.000 1.337 51 c CB -3.426 39.212 42.510 0.215 0.000 1.996 51 c HN 0.265 8.604 8.230 0.358 0.106 0.579 52 R N 2.158 122.829 120.500 0.285 0.000 2.602 52 R HA 0.219 4.761 4.340 0.131 -0.123 0.237 52 R C -1.059 175.057 176.300 -0.307 0.000 1.219 52 R CA -2.864 53.213 56.100 -0.039 0.000 1.121 52 R CB 1.811 31.884 30.300 -0.379 0.000 1.408 52 R HN -0.250 8.363 8.270 0.600 0.017 0.559 53 N N -1.477 117.035 118.700 -0.312 0.000 2.752 53 N HA 0.450 4.980 4.740 -0.351 0.000 0.260 53 N C -1.533 173.829 175.510 -0.247 0.000 1.562 53 N CA -3.089 49.829 53.050 -0.219 0.000 0.788 53 N CB 0.550 39.048 38.487 0.019 0.000 1.192 53 N HN 0.050 8.287 8.380 -0.238 0.000 0.503 54 P HA -0.026 4.149 4.420 -0.409 0.000 0.214 54 P C -0.104 176.833 177.300 -0.605 0.000 1.162 54 P CA 1.535 64.253 63.100 -0.638 0.000 0.871 54 P CB 0.582 31.659 31.700 -1.038 0.000 0.783 55 D N -2.807 117.411 120.400 -0.304 0.000 2.144 55 D HA -0.210 4.191 4.640 -0.398 0.000 0.199 55 D C 0.939 177.202 176.300 -0.063 0.000 0.984 55 D CA 1.262 55.147 54.000 -0.191 0.000 0.834 55 D CB 0.316 41.050 40.800 -0.110 0.000 0.955 55 D HN -0.282 8.100 8.370 0.020 0.000 0.465 56 G N 0.216 109.038 108.800 0.036 0.000 2.842 56 G HA2 -0.304 3.727 3.960 0.055 0.000 0.242 56 G HA3 -0.304 3.668 3.960 0.020 0.000 0.242 56 G C -0.834 174.076 174.900 0.017 0.000 1.135 56 G CA -0.204 44.916 45.100 0.034 0.000 1.048 56 G HN -0.458 8.090 8.290 0.170 -0.157 0.530 60 A N 0.590 123.503 122.820 0.154 0.000 2.609 60 A HA 0.499 4.995 4.320 0.045 -0.149 0.291 60 A C -3.017 174.768 177.584 0.335 0.000 1.096 60 A CA -1.471 50.648 52.037 0.137 0.000 0.684 60 A CB 1.508 20.503 19.000 -0.008 0.000 1.282 60 A HN -0.422 7.867 8.150 0.321 0.053 0.412 61 P HA -0.094 4.516 4.420 0.097 -0.132 0.265 61 P C -1.695 175.856 177.300 0.419 0.000 1.187 61 P CA 0.132 63.324 63.100 0.153 0.000 0.766 61 P CB 0.234 31.870 31.700 -0.106 0.000 0.820 62 W N -1.375 120.040 121.300 0.192 0.000 3.042 62 W HA 0.765 5.661 4.660 0.200 -0.116 0.342 62 W C -3.289 173.366 176.519 0.227 0.000 1.240 62 W CA -1.981 55.482 57.345 0.197 0.000 1.166 62 W CB 2.933 32.483 29.460 0.150 0.000 1.469 62 W HN 0.794 8.977 8.180 0.006 0.000 0.579 63 c N -3.831 114.928 118.600 0.265 0.000 3.314 63 c HA 0.400 4.553 4.570 -0.694 0.000 0.344 63 c C -1.993 172.002 174.090 -0.159 0.000 1.461 63 c CA -2.163 54.005 56.329 -0.269 0.000 1.249 63 c CB 2.969 45.277 42.510 -0.336 0.000 1.632 63 c HN 0.771 9.285 8.230 0.473 0.000 0.452 64 H N -0.293 118.637 119.070 -0.234 0.000 2.489 64 H HA 0.420 5.206 4.556 0.202 -0.108 0.322 64 H C 0.372 175.699 175.328 -0.001 0.000 1.091 64 H CA -0.432 55.617 56.048 0.001 0.000 1.291 64 H CB 1.563 31.277 29.762 -0.080 0.000 1.436 64 H HN 0.712 8.601 8.280 -0.651 0.000 0.480 65 T N 1.157 115.828 114.554 0.194 0.000 2.897 65 T HA 0.374 4.935 4.350 0.064 -0.172 0.294 65 T C 1.477 176.246 174.700 0.114 0.000 1.004 65 T CA -1.526 60.636 62.100 0.103 0.000 1.106 65 T CB 0.873 69.715 68.868 -0.044 0.000 0.949 65 T HN 0.553 8.932 8.240 0.231 0.000 0.520 66 T N -0.089 114.495 114.554 0.051 0.000 3.439 66 T HA -0.097 4.218 4.350 -0.058 0.000 0.251 66 T C -0.164 174.532 174.700 -0.008 0.000 1.108 66 T CA 0.500 62.598 62.100 -0.004 0.000 0.982 66 T CB -0.342 68.533 68.868 0.013 0.000 1.024 66 T HN 0.104 8.380 8.240 0.061 0.000 0.573 67 N N 0.798 119.519 118.700 0.035 0.000 2.384 67 N HA 0.159 4.920 4.740 0.035 0.000 0.301 67 N C -0.944 174.601 175.510 0.059 0.000 1.133 67 N CA -0.418 52.667 53.050 0.059 0.000 0.853 67 N CB 3.104 41.674 38.487 0.139 0.000 1.241 67 N HN -0.830 7.441 8.380 0.074 0.153 0.502 68 S N -0.227 115.503 115.700 0.051 0.000 2.548 68 S HA -0.052 4.516 4.470 0.164 0.000 0.215 68 S C 0.549 175.210 174.600 0.102 0.000 0.976 68 S CA 1.709 59.964 58.200 0.093 0.000 0.908 68 S CB -0.163 63.065 63.200 0.047 0.000 0.781 68 S HN 0.467 8.800 8.310 0.038 0.000 0.519 69 Q N -0.141 119.707 119.800 0.079 0.000 2.079 69 Q HA -0.154 4.214 4.340 0.046 0.000 0.200 69 Q C -0.483 175.527 176.000 0.017 0.000 0.974 69 Q CA 1.264 57.099 55.803 0.054 0.000 0.840 69 Q CB 0.292 29.076 28.738 0.076 0.000 0.898 69 Q HN -0.159 8.093 8.270 0.083 0.067 0.430 70 V N -4.125 115.782 119.914 -0.011 0.000 2.962 70 V HA 0.233 4.288 4.120 -0.109 0.000 0.313 70 V C -1.380 174.676 176.094 -0.062 0.000 1.099 70 V CA -2.322 59.910 62.300 -0.114 0.000 0.971 70 V CB 2.820 34.465 31.823 -0.296 0.000 1.028 70 V HN -0.619 7.586 8.190 0.025 0.000 0.430 71 R N 5.338 125.731 120.500 -0.179 0.000 1.967 71 R HA 0.005 3.941 4.340 -0.674 0.000 0.184 71 R C -0.145 176.111 176.300 -0.074 0.000 1.350 71 R CA 1.631 57.556 56.100 -0.291 0.000 1.232 71 R CB 0.931 31.117 30.300 -0.189 0.000 0.813 71 R HN 0.252 8.394 8.270 -0.213 0.000 0.512 72 W N -2.348 118.830 121.300 -0.202 0.000 2.415 72 W HA 0.657 5.373 4.660 -0.116 -0.125 0.355 72 W C -0.859 175.529 176.519 -0.217 0.000 1.161 72 W CA -1.942 55.292 57.345 -0.185 0.000 1.315 72 W CB 1.369 30.661 29.460 -0.280 0.000 1.261 72 W HN -0.271 7.925 8.180 0.027 0.000 0.636 73 E N -1.611 118.557 120.200 -0.053 0.000 2.366 73 E HA 0.307 4.323 4.350 -0.558 0.000 0.278 73 E C -1.815 174.818 176.600 0.054 0.000 0.923 73 E CA -2.042 54.228 56.400 -0.218 0.000 0.761 73 E CB 4.985 34.617 29.700 -0.114 0.000 1.231 73 E HN 0.449 8.969 8.360 0.268 0.000 0.443 74 Y N -0.220 120.132 120.300 0.088 0.000 2.296 74 Y HA 0.235 5.155 4.550 0.392 -0.135 0.343 74 Y C 0.482 176.468 175.900 0.143 0.000 1.292 74 Y CA 0.811 59.034 58.100 0.204 0.000 1.490 74 Y CB 1.461 39.988 38.460 0.112 0.000 1.359 74 Y HN 0.244 8.477 8.280 -0.078 0.000 0.599 75 c N -0.341 118.458 118.600 0.331 0.000 2.441 75 c HA 0.322 5.104 4.570 0.162 -0.114 0.318 75 c C -1.194 172.963 174.090 0.112 0.000 1.222 75 c CA -0.878 55.560 56.329 0.181 0.000 1.474 75 c CB 2.059 44.658 42.510 0.149 0.000 2.125 75 c HN 0.586 9.062 8.230 0.410 0.000 0.479 76 K N 4.731 125.177 120.400 0.076 0.000 2.183 76 K HA 0.046 4.377 4.320 0.018 0.000 0.272 76 K C -0.943 175.673 176.600 0.027 0.000 1.113 76 K CA -0.182 56.126 56.287 0.035 0.000 0.949 76 K CB -0.768 31.747 32.500 0.025 0.000 1.365 76 K HN 0.301 8.600 8.250 0.083 0.000 0.420 77 I N 6.802 127.375 120.570 0.005 0.000 2.532 77 I HA 0.271 4.471 4.170 0.051 0.000 0.292 77 I C -1.131 174.988 176.117 0.004 0.000 1.014 77 I CA -4.192 57.117 61.300 0.014 0.000 1.340 77 I CB -1.680 36.294 38.000 -0.042 0.000 1.422 77 I HN -0.414 7.787 8.210 -0.015 0.000 0.528 78 P HA 0.108 4.520 4.420 -0.014 0.000 0.291 78 P C -1.517 175.776 177.300 -0.010 0.000 1.287 78 P CA -0.142 62.955 63.100 -0.006 0.000 0.767 78 P CB 0.415 32.106 31.700 -0.015 0.000 1.290 79 S N -2.884 112.802 115.700 -0.024 0.000 2.599 79 S HA 0.294 4.825 4.470 -0.010 -0.067 0.269 79 S C 0.107 174.688 174.600 -0.032 0.000 1.135 79 S CA -0.051 58.136 58.200 -0.022 0.000 1.027 79 S CB 0.939 64.125 63.200 -0.024 0.000 1.129 79 S HN -0.029 8.260 8.310 -0.035 0.000 0.458 80 c N 3.234 121.816 118.600 -0.030 0.000 2.468 80 c HA -0.128 4.411 4.570 -0.052 0.000 0.277 80 c C 0.392 174.468 174.090 -0.023 0.000 1.400 80 c CA 0.568 56.875 56.329 -0.036 0.000 1.770 80 c CB -0.141 42.349 42.510 -0.033 0.000 1.905 80 c HN 0.399 8.619 8.230 -0.017 0.000 0.519 81 D N 1.811 122.202 120.400 -0.015 0.000 2.896 81 D HA 0.107 4.741 4.640 -0.010 0.000 0.240 81 D C -0.637 175.654 176.300 -0.015 0.000 1.193 81 D CA 0.276 54.269 54.000 -0.011 0.000 0.983 81 D CB -1.079 39.718 40.800 -0.005 0.000 1.074 81 D HN 0.258 8.584 8.370 -0.012 0.037 0.496 82 S N 0.000 115.689 115.700 -0.018 0.000 2.498 82 S HA 0.000 4.458 4.470 -0.020 0.000 0.327 82 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 82 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 82 S HN 0.000 8.237 8.310 -0.019 0.061 0.517