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 1iyy_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYQLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNF DATA SEQUENCE VEcT 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 A HA 0.000 4.313 4.320 -0.012 0.000 0.244 1 A C 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 c N -0.134 118.471 118.600 0.008 0.000 1.959 2 c HA -0.250 4.473 4.570 0.066 -0.113 0.203 2 c C -0.270 173.817 174.090 -0.004 0.000 1.061 2 c CA -0.784 55.567 56.329 0.036 0.000 3.062 2 c CB -2.634 39.908 42.510 0.053 0.000 1.783 2 c HN 0.601 8.837 8.230 0.012 0.000 0.255 3 D N 2.233 122.578 120.400 -0.092 0.000 2.369 3 D HA -0.008 4.556 4.640 -0.127 0.000 0.211 3 D C -0.355 175.756 176.300 -0.316 0.000 1.077 3 D CA 0.540 54.400 54.000 -0.233 0.000 0.842 3 D CB 1.026 41.602 40.800 -0.374 0.000 0.947 3 D HN 0.327 8.645 8.370 -0.087 0.000 0.509 4 Y N 0.132 120.491 120.300 0.098 0.000 2.726 4 Y HA 0.209 4.804 4.550 0.075 0.000 0.367 4 Y C -0.932 175.036 175.900 0.114 0.000 1.038 4 Y CA -2.392 55.765 58.100 0.095 0.000 1.174 4 Y CB -0.862 37.655 38.460 0.094 0.000 1.265 4 Y HN -0.743 7.546 8.280 0.105 0.054 0.622 5 T N 4.330 119.010 114.554 0.211 0.000 2.992 5 T HA 0.186 4.919 4.350 0.232 -0.243 0.299 5 T C -0.271 174.511 174.700 0.137 0.000 1.027 5 T CA -0.377 61.830 62.100 0.177 0.000 1.001 5 T CB -0.970 67.969 68.868 0.119 0.000 1.005 5 T HN -0.109 8.220 8.240 0.148 0.000 0.599 6 c N 6.267 124.934 118.600 0.111 0.000 2.358 6 c HA 0.226 4.837 4.570 0.070 0.000 0.354 6 c C 0.847 174.965 174.090 0.046 0.000 1.183 6 c CA -0.930 55.433 56.329 0.056 0.000 2.150 6 c CB 1.885 44.395 42.510 0.000 0.000 2.361 6 c HN -0.167 8.133 8.230 0.117 0.000 0.535 7 G N 1.009 109.830 108.800 0.036 0.000 2.337 7 G HA2 -0.434 3.543 3.960 0.029 0.000 0.290 7 G HA3 -0.434 3.542 3.960 0.027 0.000 0.290 7 G C -0.914 174.018 174.900 0.054 0.000 1.003 7 G CA 1.116 46.237 45.100 0.035 0.000 0.825 7 G HN 0.579 8.889 8.290 0.034 0.000 0.509 8 S N -5.548 110.189 115.700 0.063 0.000 3.867 8 S HA -0.548 3.962 4.470 0.066 0.000 0.334 8 S C -1.363 173.296 174.600 0.098 0.000 1.069 8 S CA 0.901 59.142 58.200 0.069 0.000 0.977 8 S CB -0.595 62.636 63.200 0.052 0.000 0.889 8 S HN 0.203 8.523 8.310 0.062 0.026 0.484 9 N N -0.454 118.330 118.700 0.141 0.000 2.690 9 N HA 0.097 4.941 4.740 0.173 0.000 0.255 9 N C -1.222 174.470 175.510 0.304 0.000 1.195 9 N CA -0.589 52.600 53.050 0.232 0.000 0.790 9 N CB 1.545 40.237 38.487 0.342 0.000 1.216 9 N HN -0.309 8.135 8.380 0.131 0.015 0.528 10 c N 3.047 121.758 118.600 0.185 0.000 2.757 10 c HA -0.284 4.393 4.570 0.178 0.000 0.394 10 c C -0.967 173.245 174.090 0.203 0.000 1.311 10 c CA 1.372 57.800 56.329 0.166 0.000 1.323 10 c CB -2.420 40.139 42.510 0.082 0.000 2.159 10 c HN 0.527 8.834 8.230 0.128 0.000 0.611 11 Y N 6.053 126.411 120.300 0.096 0.000 2.346 11 Y HA -0.141 4.456 4.550 0.078 0.000 0.330 11 Y C -0.085 175.883 175.900 0.113 0.000 1.178 11 Y CA 0.461 58.625 58.100 0.107 0.000 1.331 11 Y CB 1.677 40.219 38.460 0.137 0.000 1.253 11 Y HN -0.176 8.284 8.280 0.477 0.106 0.529 12 S N 1.995 117.767 115.700 0.120 0.000 2.481 12 S HA 0.116 4.635 4.470 0.081 0.000 0.276 12 S C 0.964 175.675 174.600 0.185 0.000 1.247 12 S CA 0.234 58.495 58.200 0.102 0.000 1.053 12 S CB 0.667 63.884 63.200 0.028 0.000 0.925 12 S HN 0.791 9.082 8.310 -0.032 0.000 0.491 13 S N 8.009 123.811 115.700 0.170 0.000 2.419 13 S HA -0.305 4.444 4.470 0.465 0.000 0.235 13 S C 1.607 176.306 174.600 0.164 0.000 1.019 13 S CA 2.977 61.320 58.200 0.238 0.000 0.982 13 S CB -0.267 62.980 63.200 0.079 0.000 0.789 13 S HN 0.687 9.053 8.310 0.093 0.000 0.490 14 S N -1.268 114.492 115.700 0.099 0.000 2.436 14 S HA -0.079 4.430 4.470 0.066 0.000 0.228 14 S C 1.733 176.374 174.600 0.068 0.000 1.014 14 S CA 2.050 60.291 58.200 0.068 0.000 0.950 14 S CB -0.082 63.142 63.200 0.039 0.000 0.784 14 S HN -0.099 8.231 8.310 0.081 0.028 0.504 15 D N 3.233 123.680 120.400 0.080 0.000 2.234 15 D HA 0.075 4.744 4.640 0.047 0.000 0.205 15 D C 1.870 178.238 176.300 0.114 0.000 0.962 15 D CA 1.889 55.931 54.000 0.070 0.000 0.855 15 D CB 0.485 41.306 40.800 0.034 0.000 0.951 15 D HN -0.528 7.747 8.370 0.089 0.148 0.500 16 V N -0.446 119.565 119.914 0.163 0.000 2.626 16 V HA -0.527 3.707 4.120 0.189 0.000 0.252 16 V C 1.625 177.772 176.094 0.089 0.000 1.067 16 V CA 3.925 66.322 62.300 0.161 0.000 1.081 16 V CB -0.318 31.611 31.823 0.177 0.000 0.686 16 V HN 0.162 8.341 8.190 0.183 0.120 0.468 17 S N -0.261 115.483 115.700 0.073 0.000 2.356 17 S HA -0.298 4.177 4.470 0.008 0.000 0.223 17 S C 1.762 176.364 174.600 0.003 0.000 1.032 17 S CA 4.078 62.294 58.200 0.026 0.000 1.005 17 S CB -0.217 63.001 63.200 0.030 0.000 0.867 17 S HN -0.520 7.726 8.310 0.093 0.119 0.449 18 T N 1.402 115.968 114.554 0.021 0.000 2.652 18 T HA -0.349 3.995 4.350 -0.011 0.000 0.267 18 T C 2.313 177.014 174.700 0.002 0.000 1.039 18 T CA 3.475 65.579 62.100 0.007 0.000 1.153 18 T CB -0.241 68.639 68.868 0.021 0.000 0.863 18 T HN -0.738 7.525 8.240 0.038 0.000 0.428 19 A N 0.077 122.932 122.820 0.059 0.000 2.121 19 A HA -0.221 4.180 4.320 0.135 0.000 0.218 19 A C 1.702 179.298 177.584 0.021 0.000 1.154 19 A CA 2.397 54.512 52.037 0.129 0.000 0.679 19 A CB -1.120 18.024 19.000 0.240 0.000 0.795 19 A HN -0.400 7.798 8.150 0.080 0.000 0.458 20 Q N -0.491 119.276 119.800 -0.057 0.000 2.123 20 Q HA -0.238 3.953 4.340 -0.248 0.000 0.199 20 Q C 1.855 177.622 176.000 -0.389 0.000 0.966 20 Q CA 2.100 57.767 55.803 -0.226 0.000 0.845 20 Q CB -0.332 28.322 28.738 -0.140 0.000 0.907 20 Q HN -0.103 7.969 8.270 -0.013 0.190 0.439 21 A N -2.716 119.971 122.820 -0.221 0.000 2.238 21 A HA -0.012 4.287 4.320 -0.036 0.000 0.208 21 A C 0.979 178.385 177.584 -0.296 0.000 1.177 21 A CA 1.115 53.062 52.037 -0.149 0.000 0.804 21 A CB -0.708 18.261 19.000 -0.051 0.000 0.823 21 A HN -0.069 7.895 8.150 -0.139 0.103 0.482 22 A N 0.461 123.015 122.820 -0.444 0.000 1.861 22 A HA -0.187 3.885 4.320 -0.414 0.000 0.212 22 A C 1.642 178.474 177.584 -1.254 0.000 1.199 22 A CA 2.822 54.487 52.037 -0.619 0.000 0.613 22 A CB -0.229 18.567 19.000 -0.341 0.000 0.846 22 A HN -0.684 7.015 8.150 -0.388 0.219 0.446 23 G N -3.312 104.246 108.800 -2.070 0.000 2.534 23 G HA2 -0.196 2.442 3.960 -2.203 0.000 0.217 23 G HA3 -0.196 2.856 3.960 -1.514 0.000 0.217 23 G C 0.535 175.036 174.900 -0.665 0.000 1.128 23 G CA 1.416 45.401 45.100 -1.858 0.000 0.784 23 G HN -0.541 6.563 8.290 -1.977 0.000 0.542 24 Y N 3.021 122.840 120.300 -0.801 0.000 2.163 24 Y HA -0.313 4.175 4.550 -0.104 0.000 0.288 24 Y C 1.158 176.907 175.900 -0.251 0.000 1.112 24 Y CA 1.765 59.624 58.100 -0.403 0.000 1.104 24 Y CB 0.051 38.239 38.460 -0.453 0.000 1.016 24 Y HN -0.712 7.000 8.280 -0.734 0.127 0.497 25 Q N -1.076 118.366 119.800 -0.597 0.000 2.197 25 Q HA -0.411 3.456 4.340 -0.788 0.000 0.211 25 Q C 2.420 178.158 176.000 -0.437 0.000 0.993 25 Q CA 3.547 59.000 55.803 -0.584 0.000 0.883 25 Q CB -0.711 27.812 28.738 -0.359 0.000 0.916 25 Q HN -0.367 7.554 8.270 -0.388 0.117 0.418 26 L N -2.311 118.699 121.223 -0.355 0.000 2.068 26 L HA -0.241 3.991 4.340 -0.179 0.000 0.204 26 L C 1.473 178.278 176.870 -0.108 0.000 1.076 26 L CA 2.419 57.137 54.840 -0.204 0.000 0.753 26 L CB -0.680 41.272 42.059 -0.179 0.000 0.910 26 L HN -0.677 7.278 8.230 -0.427 0.019 0.439 27 H N 0.209 119.169 119.070 -0.182 0.000 2.387 27 H HA -0.348 4.190 4.556 -0.029 0.000 0.299 27 H C 2.442 177.679 175.328 -0.151 0.000 1.099 27 H CA 2.936 58.929 56.048 -0.091 0.000 1.315 27 H CB 0.067 29.823 29.762 -0.011 0.000 1.380 27 H HN -0.578 7.612 8.280 -0.033 0.070 0.513 28 E N -2.979 116.967 120.200 -0.424 0.000 2.190 28 E HA -0.186 3.876 4.350 -0.480 0.000 0.191 28 E C 1.434 177.852 176.600 -0.304 0.000 0.978 28 E CA 1.231 57.361 56.400 -0.450 0.000 0.839 28 E CB 0.310 29.677 29.700 -0.555 0.000 0.787 28 E HN -0.353 7.718 8.360 -0.464 0.011 0.473 29 D N -2.457 117.781 120.400 -0.270 0.000 2.264 29 D HA -0.161 4.377 4.640 -0.170 0.000 0.208 29 D C 1.031 177.259 176.300 -0.120 0.000 0.966 29 D CA 1.488 55.381 54.000 -0.178 0.000 0.864 29 D CB 0.620 41.323 40.800 -0.163 0.000 0.933 29 D HN -0.435 7.663 8.370 -0.313 0.084 0.499 30 G N -2.760 105.974 108.800 -0.110 0.000 2.253 30 G HA2 -0.496 3.442 3.960 -0.038 0.000 0.251 30 G HA3 -0.496 3.433 3.960 -0.052 0.000 0.251 30 G C -0.017 174.877 174.900 -0.010 0.000 0.998 30 G CA 0.309 45.379 45.100 -0.050 0.000 0.621 30 G HN -0.339 7.832 8.290 -0.139 0.036 0.524 31 E N 0.904 121.091 120.200 -0.023 0.000 4.318 31 E HA 0.106 4.460 4.350 0.007 0.000 0.486 31 E C -0.745 175.879 176.600 0.040 0.000 1.535 31 E CA 0.432 56.834 56.400 0.002 0.000 3.006 31 E CB 0.844 30.534 29.700 -0.017 0.000 1.318 31 E HN 0.144 8.361 8.360 -0.053 0.111 0.636 32 T N -2.906 111.683 114.554 0.058 0.000 2.718 32 T HA 0.287 4.716 4.350 0.131 0.000 0.306 32 T C -1.709 173.076 174.700 0.141 0.000 1.485 32 T CA -1.002 61.165 62.100 0.112 0.000 0.997 32 T CB 2.281 71.215 68.868 0.112 0.000 1.504 32 T HN -0.145 8.121 8.240 0.044 0.000 0.497 33 V N -4.711 115.340 119.914 0.227 0.000 3.040 33 V HA 0.450 4.667 4.120 0.161 0.000 0.312 33 V C 0.200 176.448 176.094 0.257 0.000 1.115 33 V CA -2.200 60.252 62.300 0.253 0.000 0.998 33 V CB 2.301 34.383 31.823 0.431 0.000 1.042 33 V HN 0.029 8.378 8.190 0.265 0.000 0.433 34 G N 3.312 112.197 108.800 0.143 0.000 4.011 34 G HA2 -0.426 3.545 3.960 0.019 0.000 0.348 34 G HA3 -0.426 3.666 3.960 0.219 0.000 0.348 34 G C -0.094 174.886 174.900 0.132 0.000 1.310 34 G CA 2.016 47.188 45.100 0.121 0.000 1.056 34 G HN 0.522 8.851 8.290 0.065 0.000 0.728 35 S N 0.021 115.828 115.700 0.178 0.000 4.264 35 S HA -0.046 4.491 4.470 0.111 0.000 0.079 35 S C -0.758 173.919 174.600 0.129 0.000 0.855 35 S CA 0.172 58.448 58.200 0.126 0.000 0.881 35 S CB 0.741 63.996 63.200 0.092 0.000 0.809 35 S HN -0.147 8.313 8.310 0.255 0.003 0.753 36 N N 1.738 120.535 118.700 0.160 0.000 2.361 36 N HA 0.023 4.819 4.740 0.093 0.000 0.253 36 N C -1.377 174.196 175.510 0.105 0.000 1.413 36 N CA 0.701 53.820 53.050 0.115 0.000 0.821 36 N CB 1.163 39.707 38.487 0.096 0.000 1.380 36 N HN -0.541 7.967 8.380 0.214 0.000 0.493 37 S N -1.382 114.403 115.700 0.142 0.000 3.349 37 S HA -0.345 4.223 4.470 0.164 0.000 0.437 37 S C -0.636 173.988 174.600 0.040 0.000 0.771 37 S CA 0.636 58.910 58.200 0.124 0.000 1.354 37 S CB -0.121 63.140 63.200 0.101 0.000 1.126 37 S HN 0.152 8.558 8.310 0.160 0.000 0.687 38 Y N 5.209 125.521 120.300 0.020 0.000 2.206 38 Y HA -0.022 4.398 4.550 -0.215 0.000 0.292 38 Y C -1.511 174.050 175.900 -0.565 0.000 1.123 38 Y CA 2.798 60.793 58.100 -0.176 0.000 1.142 38 Y CB -0.057 38.370 38.460 -0.055 0.000 1.006 38 Y HN 0.269 8.773 8.280 0.374 0.000 0.518 39 P HA 0.263 5.090 4.420 0.208 -0.282 0.274 39 P C -1.440 175.744 177.300 -0.194 0.000 1.291 39 P CA -0.281 62.861 63.100 0.071 0.000 0.815 39 P CB -0.564 31.307 31.700 0.285 0.000 0.897 40 H N 2.772 121.928 119.070 0.143 0.000 3.024 40 H HA 0.333 4.898 4.556 0.015 0.000 0.305 40 H C -1.041 174.291 175.328 0.007 0.000 1.506 40 H CA -2.969 53.099 56.048 0.034 0.000 1.324 40 H CB 1.567 31.326 29.762 -0.005 0.000 1.925 40 H HN -0.327 7.820 8.280 -0.221 0.000 0.661 41 K N 0.333 120.759 120.400 0.044 0.000 2.185 41 K HA 0.213 4.137 4.320 -1.001 -0.205 0.269 41 K C -1.875 174.560 176.600 -0.275 0.000 0.987 41 K CA -1.307 54.682 56.287 -0.496 0.000 0.865 41 K CB 1.874 34.022 32.500 -0.587 0.000 1.090 41 K HN 0.029 8.340 8.250 0.101 0.000 0.450 42 Y N 5.734 125.743 120.300 -0.485 0.000 2.323 42 Y HA 0.067 4.445 4.550 -0.372 -0.051 0.331 42 Y C -1.083 174.640 175.900 -0.294 0.000 1.092 42 Y CA -0.192 57.673 58.100 -0.392 0.000 1.150 42 Y CB 1.924 40.089 38.460 -0.492 0.000 1.200 42 Y HN 0.183 8.164 8.280 -0.396 0.062 0.472 43 N N 4.989 123.233 118.700 -0.759 0.000 2.368 43 N HA -0.169 4.237 4.740 -0.557 0.000 0.176 43 N C -1.333 173.526 175.510 -1.086 0.000 1.021 43 N CA 0.516 53.113 53.050 -0.754 0.000 0.888 43 N CB 1.289 39.451 38.487 -0.542 0.000 0.995 43 N HN 0.378 8.448 8.380 -0.516 0.000 0.437 44 N N -4.137 113.449 118.700 -1.857 0.000 4.213 44 N HA -0.234 3.826 4.740 -1.134 0.000 0.325 44 N C -1.567 173.610 175.510 -0.555 0.000 2.172 44 N CA 0.963 53.340 53.050 -1.122 0.000 2.937 44 N CB -0.140 38.001 38.487 -0.576 0.000 0.317 44 N HN -0.580 6.118 8.380 -2.804 0.000 0.727 45 Y N 1.895 122.262 120.300 0.112 0.000 2.510 45 Y HA -0.080 4.495 4.550 0.041 0.000 0.285 45 Y C 0.752 176.739 175.900 0.144 0.000 1.089 45 Y CA 0.731 58.893 58.100 0.104 0.000 1.007 45 Y CB 1.030 39.545 38.460 0.092 0.000 1.372 45 Y HN 0.446 8.987 8.280 0.434 0.000 0.563 46 E N 0.904 121.360 120.200 0.427 0.000 2.063 46 E HA -0.265 4.156 4.350 0.117 0.000 0.221 46 E C 0.361 176.942 176.600 -0.031 0.000 1.052 46 E CA 2.449 58.936 56.400 0.145 0.000 0.891 46 E CB 0.667 30.392 29.700 0.041 0.000 0.792 46 E HN 0.284 9.014 8.360 0.618 0.000 0.482 47 G N -2.625 106.066 108.800 -0.181 0.000 3.487 47 G HA2 -0.130 3.813 3.960 -0.028 0.000 0.235 47 G HA3 -0.130 3.729 3.960 -0.168 0.000 0.235 47 G C -0.925 173.765 174.900 -0.350 0.000 3.868 47 G CA -0.614 44.382 45.100 -0.173 0.000 0.522 47 G HN 0.046 8.176 8.290 -0.266 0.000 0.295 48 F N 0.170 119.990 119.950 -0.218 0.000 2.272 48 F HA 0.307 4.675 4.527 -0.264 0.000 0.316 48 F C 0.131 175.749 175.800 -0.303 0.000 1.068 48 F CA -0.785 56.972 58.000 -0.405 0.000 1.114 48 F CB 2.051 40.396 39.000 -1.092 0.000 1.611 48 F HN -0.484 7.963 8.300 0.245 0.000 0.519 49 D N -3.245 117.115 120.400 -0.067 0.000 2.740 49 D HA -0.016 4.650 4.640 0.044 0.000 0.305 49 D C -0.334 176.091 176.300 0.208 0.000 1.583 49 D CA -0.095 53.940 54.000 0.059 0.000 0.790 49 D CB 0.111 40.962 40.800 0.085 0.000 1.187 49 D HN -0.151 8.141 8.370 -0.130 0.000 0.447 50 F N 0.482 120.543 119.950 0.185 0.000 2.696 50 F HA -0.185 4.418 4.527 0.125 0.000 0.319 50 F C 1.454 177.348 175.800 0.158 0.000 1.218 50 F CA 0.266 58.358 58.000 0.153 0.000 1.369 50 F CB 0.448 39.535 39.000 0.144 0.000 1.111 50 F HN -0.379 7.705 8.300 -0.359 0.000 0.615 51 S N 0.067 115.989 115.700 0.370 0.000 3.041 51 S HA 0.119 4.706 4.470 0.195 0.000 0.250 51 S C -0.390 174.315 174.600 0.174 0.000 0.898 51 S CA 0.104 58.435 58.200 0.218 0.000 1.100 51 S CB 0.257 63.551 63.200 0.157 0.000 1.149 51 S HN 0.167 8.693 8.310 0.360 0.000 0.540 52 V N 1.240 121.294 119.914 0.234 0.000 2.943 52 V HA -0.093 4.089 4.120 0.103 0.000 0.211 52 V C -0.522 175.596 176.094 0.041 0.000 1.187 52 V CA 0.984 63.375 62.300 0.151 0.000 1.278 52 V CB 1.034 33.001 31.823 0.240 0.000 1.008 52 V HN -0.476 7.946 8.190 0.386 0.000 0.509 53 S N -3.545 112.099 115.700 -0.094 0.000 2.840 53 S HA 0.251 4.634 4.470 -0.146 0.000 0.307 53 S C -1.002 173.246 174.600 -0.586 0.000 1.180 53 S CA -0.690 57.364 58.200 -0.243 0.000 0.846 53 S CB 2.963 66.063 63.200 -0.166 0.000 1.233 53 S HN -0.727 7.529 8.310 -0.089 0.000 0.548 54 S N 0.856 116.284 115.700 -0.453 0.000 2.387 54 S HA 0.082 4.215 4.470 -0.562 0.000 0.221 54 S C -1.332 172.884 174.600 -0.639 0.000 1.041 54 S CA 1.407 59.297 58.200 -0.515 0.000 0.959 54 S CB -1.307 61.722 63.200 -0.286 0.000 0.843 54 S HN 0.077 8.215 8.310 -0.287 0.000 0.488 55 P HA 0.128 4.271 4.420 -0.462 0.000 0.256 55 P C -1.850 175.099 177.300 -0.585 0.000 1.688 55 P CA -0.716 62.128 63.100 -0.426 0.000 1.162 55 P CB -1.266 30.356 31.700 -0.130 0.000 1.870 56 Y N 2.456 122.413 120.300 -0.572 0.000 2.230 56 Y HA 0.385 4.917 4.550 -0.327 -0.178 0.354 56 Y C 0.174 175.376 175.900 -1.163 0.000 1.343 56 Y CA -0.595 57.169 58.100 -0.560 0.000 1.693 56 Y CB 1.982 40.245 38.460 -0.329 0.000 1.553 56 Y HN -0.356 7.563 8.280 -0.566 0.022 0.599 57 Y N -6.810 113.204 120.300 -0.476 0.000 2.592 57 Y HA 0.247 4.739 4.550 -0.340 -0.146 0.334 57 Y C -1.748 173.809 175.900 -0.573 0.000 1.136 57 Y CA -0.885 56.761 58.100 -0.756 0.000 1.042 57 Y CB 4.757 42.331 38.460 -1.477 0.000 1.325 57 Y HN -0.071 7.990 8.280 -0.366 0.000 0.457 58 E N -0.760 119.533 120.200 0.155 0.000 2.212 58 E HA 0.429 4.917 4.350 0.230 0.000 0.268 58 E C -2.518 174.484 176.600 0.670 0.000 0.902 58 E CA -1.497 55.096 56.400 0.321 0.000 0.779 58 E CB 3.905 33.639 29.700 0.056 0.000 1.172 58 E HN 0.121 8.702 8.360 0.368 0.000 0.409 59 W N 1.582 123.101 121.300 0.366 0.000 3.707 59 W HA 0.457 5.288 4.660 0.285 0.000 0.294 59 W C -3.366 173.205 176.519 0.086 0.000 1.248 59 W CA -1.887 55.599 57.345 0.235 0.000 1.217 59 W CB 3.382 32.938 29.460 0.160 0.000 1.306 59 W HN -0.185 8.282 8.180 0.478 0.000 0.532 60 P HA 0.002 4.220 4.420 -0.337 0.000 0.271 60 P C -2.270 174.713 177.300 -0.529 0.000 1.216 60 P CA -0.379 62.310 63.100 -0.685 0.000 0.776 60 P CB 0.416 31.589 31.700 -0.879 0.000 0.881 61 I N 1.814 122.273 120.570 -0.185 0.000 2.433 61 I HA 0.220 4.476 4.170 0.144 0.000 0.292 61 I C -1.945 174.231 176.117 0.098 0.000 1.001 61 I CA -1.609 59.710 61.300 0.032 0.000 1.119 61 I CB 2.449 40.481 38.000 0.054 0.000 1.289 61 I HN -0.072 8.021 8.210 -0.195 0.000 0.438 62 L N 5.473 126.836 121.223 0.233 0.000 2.279 62 L HA 0.506 5.099 4.340 0.423 0.000 0.262 62 L C -0.267 176.804 176.870 0.335 0.000 1.019 62 L CA -1.416 53.618 54.840 0.324 0.000 0.823 62 L CB 2.379 44.527 42.059 0.148 0.000 1.358 62 L HN -0.000 8.360 8.230 0.217 0.000 0.432 63 S N -1.275 114.505 115.700 0.132 0.000 3.009 63 S HA 0.266 4.660 4.470 -0.127 0.000 0.254 63 S C -0.456 174.077 174.600 -0.112 0.000 1.004 63 S CA 1.050 59.123 58.200 -0.211 0.000 1.119 63 S CB 0.948 63.591 63.200 -0.928 0.000 1.075 63 S HN 0.390 8.836 8.310 0.226 0.000 0.618 64 S N -0.929 114.762 115.700 -0.014 0.000 3.640 64 S HA 0.047 4.500 4.470 -0.028 0.000 0.246 64 S C 1.073 175.679 174.600 0.010 0.000 1.133 64 S CA 0.908 59.102 58.200 -0.010 0.000 0.882 64 S CB 0.385 63.584 63.200 -0.001 0.000 1.015 64 S HN -0.233 8.101 8.310 0.040 0.000 0.469 65 G N 0.728 109.544 108.800 0.027 0.000 2.707 65 G HA2 -0.147 3.819 3.960 0.010 0.000 0.204 65 G HA3 -0.147 3.825 3.960 0.020 0.000 0.204 65 G C -0.929 173.985 174.900 0.023 0.000 1.435 65 G CA 0.746 45.857 45.100 0.019 0.000 0.890 65 G HN 0.170 8.486 8.290 0.043 0.000 0.552 66 D N -4.773 115.648 120.400 0.036 0.000 3.250 66 D HA -0.051 4.626 4.640 0.061 0.000 0.360 66 D C -1.929 174.426 176.300 0.091 0.000 1.486 66 D CA -0.615 53.417 54.000 0.053 0.000 0.835 66 D CB 1.308 42.126 40.800 0.029 0.000 1.444 66 D HN -0.583 7.809 8.370 0.036 0.000 0.513 67 V N 0.140 120.133 119.914 0.131 0.000 2.720 67 V HA -0.221 4.157 4.120 0.429 0.000 0.307 67 V C -0.647 175.554 176.094 0.179 0.000 1.071 67 V CA 0.902 63.370 62.300 0.281 0.000 1.199 67 V CB 0.017 31.993 31.823 0.255 0.000 0.900 67 V HN 0.034 8.283 8.190 0.098 0.000 0.494 68 Y N 8.038 128.325 120.300 -0.022 0.000 2.804 68 Y HA -0.386 3.985 4.550 -0.298 0.000 0.338 68 Y C -1.287 174.535 175.900 -0.130 0.000 1.252 68 Y CA 1.609 59.497 58.100 -0.353 0.000 1.576 68 Y CB -0.039 37.768 38.460 -1.089 0.000 1.223 68 Y HN 0.256 8.710 8.280 0.290 0.000 0.536 69 S N 5.841 121.076 115.700 -0.775 0.000 2.908 69 S HA 0.012 4.019 4.470 -0.772 0.000 0.140 69 S C -1.097 173.256 174.600 -0.412 0.000 0.890 69 S CA -0.108 57.746 58.200 -0.577 0.000 0.995 69 S CB 0.696 63.777 63.200 -0.199 0.000 1.660 69 S HN -0.101 7.825 8.310 -0.640 0.000 0.507 70 G N 0.286 108.793 108.800 -0.487 0.000 2.857 70 G HA2 0.171 4.024 3.960 -0.179 0.000 0.166 70 G HA3 0.171 4.031 3.960 -0.167 0.000 0.166 70 G C -0.400 174.397 174.900 -0.172 0.000 1.060 70 G CA -0.075 44.886 45.100 -0.231 0.000 0.976 70 G HN 0.596 8.407 8.290 -0.797 0.000 0.549 71 G N 0.208 108.918 108.800 -0.149 0.000 2.552 71 G HA2 -0.026 3.927 3.960 -0.011 0.000 0.137 71 G HA3 -0.026 3.912 3.960 -0.037 0.000 0.137 71 G C -2.264 172.690 174.900 0.090 0.000 1.135 71 G CA 0.187 45.270 45.100 -0.028 0.000 1.047 71 G HN -0.263 7.911 8.290 -0.194 0.000 0.501 72 S N 1.156 116.930 115.700 0.123 0.000 2.392 72 S HA 0.324 4.972 4.470 0.297 0.000 0.246 72 S C -1.810 172.847 174.600 0.095 0.000 0.999 72 S CA -1.089 57.214 58.200 0.171 0.000 1.059 72 S CB 1.593 64.863 63.200 0.117 0.000 1.194 72 S HN -0.058 8.296 8.310 0.074 0.000 0.421 73 P HA 0.109 4.515 4.420 -0.023 0.000 0.204 73 P C 0.162 177.450 177.300 -0.019 0.000 1.215 73 P CA -0.065 63.007 63.100 -0.046 0.000 0.908 73 P CB 0.589 32.148 31.700 -0.237 0.000 0.738 74 G N 0.341 109.132 108.800 -0.017 0.000 2.806 74 G HA2 -0.430 3.554 3.960 0.041 0.000 0.236 74 G HA3 -0.430 3.572 3.960 0.070 0.000 0.236 74 G C -0.752 174.170 174.900 0.036 0.000 1.387 74 G CA -0.380 44.745 45.100 0.042 0.000 0.884 74 G HN -0.344 7.915 8.290 -0.051 0.000 0.560 75 A N 0.141 123.021 122.820 0.100 0.000 5.295 75 A HA -0.526 3.907 4.320 0.082 -0.064 0.313 75 A C 0.347 177.951 177.584 0.032 0.000 1.912 75 A CA 1.412 53.486 52.037 0.062 0.000 0.714 75 A CB -1.205 17.801 19.000 0.009 0.000 1.319 75 A HN -0.072 8.182 8.150 0.174 0.000 0.375 76 D N 3.187 123.557 120.400 -0.050 0.000 2.563 76 D HA -0.238 4.453 4.640 -0.089 -0.104 0.229 76 D C 0.133 176.377 176.300 -0.093 0.000 1.159 76 D CA 1.729 55.660 54.000 -0.116 0.000 0.869 76 D CB 0.028 40.665 40.800 -0.271 0.000 1.203 76 D HN 0.113 8.443 8.370 -0.066 0.000 0.478 77 R N 0.879 121.326 120.500 -0.088 0.000 3.090 77 R HA 0.140 4.545 4.340 -0.078 -0.111 0.264 77 R C -1.974 174.290 176.300 -0.060 0.000 1.380 77 R CA 0.183 56.250 56.100 -0.056 0.000 0.952 77 R CB 1.647 31.944 30.300 -0.005 0.000 1.428 77 R HN -0.279 7.925 8.270 -0.110 0.000 0.371 78 V N 5.376 125.254 119.914 -0.061 0.000 2.740 78 V HA -0.047 4.085 4.120 -0.222 -0.145 0.303 78 V C -1.939 174.189 176.094 0.056 0.000 1.054 78 V CA 0.306 62.549 62.300 -0.096 0.000 1.106 78 V CB 1.645 33.412 31.823 -0.092 0.000 0.957 78 V HN 0.222 8.382 8.190 -0.050 0.000 0.486 79 V N 5.289 125.156 119.914 -0.078 0.000 3.096 79 V HA 0.851 5.269 4.120 0.186 -0.187 0.319 79 V C -0.320 175.887 176.094 0.188 0.000 1.082 79 V CA -1.709 60.577 62.300 -0.023 0.000 1.022 79 V CB 2.235 33.785 31.823 -0.454 0.000 1.103 79 V HN -0.052 7.983 8.190 -0.259 0.000 0.455 80 F N -0.313 119.637 119.950 0.000 0.000 3.169 80 F HA 0.345 4.875 4.527 0.004 0.000 0.325 80 F C -2.856 173.150 175.800 0.343 0.000 1.175 80 F CA -0.839 57.209 58.000 0.081 0.000 0.887 80 F CB 0.645 39.647 39.000 0.003 0.000 1.457 80 F HN -0.040 8.013 8.300 -0.412 0.000 0.496 81 N N -1.016 117.867 118.700 0.306 0.000 3.261 81 N HA 0.193 5.416 4.740 0.497 -0.185 0.217 81 N C -0.489 175.126 175.510 0.175 0.000 1.152 81 N CA 0.102 53.336 53.050 0.306 0.000 1.153 81 N CB 2.116 40.689 38.487 0.145 0.000 1.474 81 N HN 0.107 8.681 8.380 0.325 0.000 0.577 82 E N -5.210 114.974 120.200 -0.025 0.000 2.904 82 E HA 0.073 4.256 4.350 -0.277 0.000 0.162 82 E C -1.911 174.410 176.600 -0.465 0.000 0.909 82 E CA -0.091 56.187 56.400 -0.204 0.000 1.368 82 E CB 0.665 30.393 29.700 0.046 0.000 1.007 82 E HN 0.078 8.422 8.360 -0.027 0.000 0.451 83 N N -0.422 117.986 118.700 -0.486 0.000 2.301 83 N HA 0.144 4.707 4.740 -0.294 0.000 0.247 83 N C -0.830 174.479 175.510 -0.335 0.000 1.347 83 N CA 0.065 52.915 53.050 -0.333 0.000 0.844 83 N CB 0.498 38.916 38.487 -0.115 0.000 1.332 83 N HN -0.234 7.939 8.380 -0.345 0.000 0.494 84 N N -4.806 113.562 118.700 -0.554 0.000 2.678 84 N HA -0.448 4.092 4.740 -0.334 0.000 0.250 84 N C -0.347 175.096 175.510 -0.112 0.000 1.136 84 N CA 1.096 53.972 53.050 -0.291 0.000 0.757 84 N CB -1.554 36.837 38.487 -0.161 0.000 1.135 84 N HN -0.073 7.726 8.380 -0.968 0.000 0.565 85 Q N -3.215 116.544 119.800 -0.068 0.000 0.857 85 Q HA -0.280 4.052 4.340 -0.012 0.000 0.838 85 Q C -0.110 175.900 176.000 0.016 0.000 0.873 85 Q CA 1.696 57.495 55.803 -0.007 0.000 0.887 85 Q CB 0.766 29.514 28.738 0.017 0.000 1.045 85 Q HN -0.436 7.729 8.270 -0.094 0.049 0.217 86 L N -4.199 117.041 121.223 0.028 0.000 4.057 86 L HA 0.035 4.519 4.340 0.003 -0.142 0.264 86 L C -1.065 175.718 176.870 -0.144 0.000 1.024 86 L CA 0.342 55.169 54.840 -0.022 0.000 1.268 86 L CB 0.141 42.201 42.059 0.001 0.000 2.019 86 L HN -0.012 8.245 8.230 0.044 0.000 0.637 87 A N 2.482 125.101 122.820 -0.335 0.000 1.930 87 A HA 0.023 4.011 4.320 -0.553 0.000 0.215 87 A C -1.097 175.576 177.584 -1.519 0.000 1.176 87 A CA 1.306 52.785 52.037 -0.930 0.000 0.632 87 A CB 1.908 20.060 19.000 -1.414 0.000 0.819 87 A HN 0.442 8.334 8.150 -0.231 0.119 0.445 88 G N -5.144 103.083 108.800 -0.954 0.000 2.337 88 G HA2 -0.106 3.698 3.960 -0.260 0.000 0.310 88 G HA3 -0.106 3.483 3.960 -0.618 0.000 0.310 88 G C -2.786 171.844 174.900 -0.450 0.000 1.534 88 G CA -0.871 43.876 45.100 -0.588 0.000 0.982 88 G HN -0.977 6.914 8.290 -0.665 0.000 0.672 89 V N 2.566 122.197 119.914 -0.473 0.000 2.389 89 V HA 0.032 3.905 4.120 -0.411 0.000 0.264 89 V C -1.035 175.002 176.094 -0.095 0.000 1.049 89 V CA 0.227 62.243 62.300 -0.473 0.000 0.932 89 V CB -0.248 30.995 31.823 -0.966 0.000 1.011 89 V HN 0.174 8.096 8.190 -0.448 0.000 0.475 90 I N 1.269 121.827 120.570 -0.021 0.000 2.607 90 I HA 0.777 5.223 4.170 0.266 -0.117 0.305 90 I C -1.314 174.888 176.117 0.142 0.000 0.995 90 I CA -3.124 58.279 61.300 0.171 0.000 1.148 90 I CB 3.384 41.517 38.000 0.223 0.000 1.323 90 I HN -0.375 7.776 8.210 -0.099 0.000 0.461 91 T N 0.903 115.565 114.554 0.179 0.000 2.895 91 T HA 0.266 4.799 4.350 0.084 -0.132 0.283 91 T C -1.283 173.502 174.700 0.143 0.000 1.014 91 T CA -1.884 60.285 62.100 0.116 0.000 1.037 91 T CB 1.903 70.807 68.868 0.061 0.000 1.006 91 T HN -0.260 8.186 8.240 0.223 -0.073 0.468 92 H N 8.927 127.991 119.070 -0.010 0.000 2.328 92 H HA 0.488 5.236 4.556 -0.200 -0.312 0.230 92 H C -0.589 174.685 175.328 -0.090 0.000 1.481 92 H CA -0.561 55.431 56.048 -0.093 0.000 1.306 92 H CB -0.154 29.581 29.762 -0.045 0.000 1.531 92 H HN 0.592 8.797 8.280 0.151 0.166 0.533 93 T N 3.719 118.177 114.554 -0.160 0.000 3.492 93 T HA -0.004 4.240 4.350 -0.175 0.000 0.274 93 T C -0.108 174.530 174.700 -0.103 0.000 0.885 93 T CA 1.048 63.072 62.100 -0.127 0.000 0.776 93 T CB 0.498 69.339 68.868 -0.045 0.000 1.197 93 T HN -0.232 7.915 8.240 -0.155 0.000 0.832 94 G N 1.367 110.121 108.800 -0.076 0.000 3.124 94 G HA2 -0.021 3.912 3.960 -0.046 0.000 0.212 94 G HA3 -0.021 3.922 3.960 -0.029 0.000 0.212 94 G C -1.766 173.091 174.900 -0.073 0.000 1.181 94 G CA -0.023 45.045 45.100 -0.053 0.000 0.803 94 G HN 0.094 8.347 8.290 -0.061 0.000 0.529 95 A N -1.248 121.500 122.820 -0.119 0.000 2.515 95 A HA 0.267 4.532 4.320 -0.092 0.000 0.298 95 A C -1.802 175.687 177.584 -0.159 0.000 1.059 95 A CA -1.643 50.319 52.037 -0.125 0.000 0.698 95 A CB 2.452 21.375 19.000 -0.129 0.000 1.289 95 A HN -0.736 7.222 8.150 -0.159 0.097 0.404 96 S N 3.034 118.660 115.700 -0.124 0.000 2.642 96 S HA -0.233 4.171 4.470 -0.110 0.000 0.308 96 S C 1.259 175.755 174.600 -0.173 0.000 1.255 96 S CA 1.047 59.173 58.200 -0.122 0.000 1.057 96 S CB 0.041 63.187 63.200 -0.089 0.000 0.785 96 S HN 0.279 8.530 8.310 -0.099 0.000 0.500 97 G N 3.374 112.068 108.800 -0.177 0.000 2.273 97 G HA2 -0.400 3.451 3.960 -0.183 0.000 0.280 97 G HA3 -0.400 3.446 3.960 -0.191 0.000 0.280 97 G C -0.395 174.245 174.900 -0.434 0.000 1.047 97 G CA 0.206 45.170 45.100 -0.226 0.000 0.869 97 G HN 0.460 8.664 8.290 -0.142 0.000 0.502 98 N N -6.478 111.953 118.700 -0.450 0.000 2.696 98 N HA -0.617 3.952 4.740 -0.442 -0.094 0.254 98 N C -0.545 174.338 175.510 -1.044 0.000 0.988 98 N CA 0.744 53.370 53.050 -0.706 0.000 0.775 98 N CB -2.630 35.332 38.487 -0.874 0.000 0.933 98 N HN 0.088 8.275 8.380 -0.301 0.012 0.539 99 N N -1.790 116.521 118.700 -0.648 0.000 2.267 99 N HA -0.169 3.960 4.740 -1.018 0.000 0.226 99 N C -0.398 174.774 175.510 -0.563 0.000 1.314 99 N CA 1.614 54.257 53.050 -0.677 0.000 0.887 99 N CB 0.788 39.113 38.487 -0.271 0.000 1.120 99 N HN -0.899 7.208 8.380 -0.435 0.011 0.440 100 F N -2.156 117.879 119.950 0.141 0.000 2.379 100 F HA 0.371 5.297 4.527 0.148 -0.310 0.332 100 F C 0.054 176.102 175.800 0.414 0.000 1.096 100 F CA -0.533 57.592 58.000 0.208 0.000 1.105 100 F CB 1.440 40.457 39.000 0.028 0.000 1.189 100 F HN 0.250 8.169 8.300 -0.636 0.000 0.515 101 V N -5.927 114.309 119.914 0.537 0.000 2.882 101 V HA 0.175 4.483 4.120 0.313 0.000 0.295 101 V C -1.633 174.705 176.094 0.406 0.000 1.273 101 V CA -2.596 59.934 62.300 0.382 0.000 0.949 101 V CB 2.040 33.914 31.823 0.085 0.000 1.071 101 V HN -0.222 8.336 8.190 0.442 -0.103 0.432 102 E N 2.985 123.465 120.200 0.467 0.000 2.653 102 E HA -0.353 4.438 4.350 0.438 -0.178 0.264 102 E C -0.147 176.597 176.600 0.239 0.000 0.949 102 E CA 1.388 58.021 56.400 0.389 0.000 0.953 102 E CB -0.187 29.733 29.700 0.366 0.000 0.925 102 E HN 0.181 8.795 8.360 0.423 0.000 0.475 103 c N 4.150 122.887 118.600 0.227 0.000 2.638 103 c HA -0.168 4.482 4.570 0.132 0.000 0.410 103 c C 0.125 174.312 174.090 0.161 0.000 1.404 103 c CA 1.333 57.767 56.329 0.176 0.000 1.651 103 c CB -1.983 40.650 42.510 0.205 0.000 2.495 103 c HN -0.010 8.366 8.230 0.243 0.000 0.606 104 T N 0.000 114.619 114.554 0.108 0.000 3.816 104 T HA 0.000 4.405 4.350 0.091 0.000 0.228 104 T CA 0.000 62.149 62.100 0.082 0.000 1.349 104 T CB 0.000 68.905 68.868 0.062 0.000 0.612 104 T HN 0.000 8.295 8.240 0.092 0.000 0.658