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 1oww_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGPVEVFITE TPSQPNSHPI QWNAPQPSHI SKYILRWRPK NSVGRWKEAT DATA SEQUENCE IPGHLNSYTI KGLKPGVVYE GQLISIQQYG HQEVTRFDFT TTS 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 S HA 0.000 4.470 4.470 0.001 0.000 0.327 1 S C 0.000 174.633 174.600 0.056 0.000 1.055 1 S CA 0.000 58.241 58.200 0.069 0.000 1.107 1 S CB 0.000 63.296 63.200 0.161 0.000 0.593 2 G N 3.679 112.493 108.800 0.023 0.000 2.566 2 G HA2 -0.130 4.004 3.960 0.015 0.000 0.599 2 G HA3 -0.130 3.854 3.960 0.041 0.000 0.599 2 G C -3.357 171.558 174.900 0.025 0.000 1.292 2 G CA -0.773 44.343 45.100 0.026 0.000 0.922 2 G HN 0.133 8.415 8.290 -0.014 0.000 0.514 3 P HA 0.010 4.444 4.420 0.024 0.000 0.267 3 P C -0.638 176.684 177.300 0.036 0.000 1.205 3 P CA -0.063 63.054 63.100 0.029 0.000 0.765 3 P CB 0.350 32.067 31.700 0.029 0.000 0.828 4 V N 2.578 122.515 119.914 0.037 0.000 2.953 4 V HA -0.165 4.004 4.120 0.081 0.000 0.304 4 V C 0.369 176.450 176.094 -0.022 0.000 1.073 4 V CA -0.801 61.527 62.300 0.046 0.000 1.064 4 V CB 1.067 32.917 31.823 0.045 0.000 1.047 4 V HN -0.066 8.146 8.190 0.036 0.000 0.478 5 E N 4.795 124.982 120.200 -0.022 0.000 1.924 5 E HA 0.079 4.264 4.350 -0.277 0.000 0.261 5 E C -1.595 174.804 176.600 -0.336 0.000 1.088 5 E CA -0.850 55.449 56.400 -0.169 0.000 0.909 5 E CB -0.232 29.489 29.700 0.035 0.000 1.112 5 E HN -0.008 8.388 8.360 0.059 0.000 0.425 6 V N 3.497 123.062 119.914 -0.582 0.000 2.628 6 V HA 0.313 4.433 4.120 -0.223 -0.134 0.306 6 V C -1.546 174.002 176.094 -0.910 0.000 1.045 6 V CA -1.823 60.167 62.300 -0.517 0.000 0.905 6 V CB 2.233 33.793 31.823 -0.438 0.000 0.997 6 V HN -0.229 7.621 8.190 -0.566 0.000 0.436 7 F N 7.360 127.212 119.950 -0.164 0.000 2.640 7 F HA 0.308 4.778 4.527 -0.094 0.000 0.324 7 F C -0.705 175.028 175.800 -0.113 0.000 1.077 7 F CA -1.729 56.204 58.000 -0.112 0.000 0.965 7 F CB 4.197 43.161 39.000 -0.060 0.000 1.351 7 F HN -0.196 8.059 8.300 -0.076 0.000 0.487 8 I N 3.579 124.264 120.570 0.193 0.000 2.256 8 I HA 0.086 4.375 4.170 0.198 0.000 0.294 8 I C -0.699 175.496 176.117 0.129 0.000 1.127 8 I CA 0.225 61.640 61.300 0.191 0.000 1.247 8 I CB -1.052 37.096 38.000 0.247 0.000 1.460 8 I HN 0.116 8.491 8.210 0.275 0.000 0.511 9 T N 6.581 121.151 114.554 0.027 0.000 2.925 9 T HA 0.211 4.531 4.350 -0.050 0.000 0.285 9 T C -1.510 173.022 174.700 -0.280 0.000 1.021 9 T CA -1.987 60.061 62.100 -0.088 0.000 1.042 9 T CB 1.964 70.775 68.868 -0.095 0.000 1.037 9 T HN -0.165 8.087 8.240 0.020 0.000 0.481 10 E N 3.071 123.126 120.200 -0.241 0.000 2.721 10 E HA 0.116 4.193 4.350 -0.454 0.000 0.392 10 E C -0.847 175.650 176.600 -0.172 0.000 1.068 10 E CA 0.094 56.312 56.400 -0.304 0.000 0.744 10 E CB 0.739 30.306 29.700 -0.222 0.000 1.593 10 E HN 0.180 8.443 8.360 -0.162 0.000 0.382 11 T N 1.741 116.191 114.554 -0.173 0.000 2.816 11 T HA 0.396 4.686 4.350 -0.101 0.000 0.282 11 T C -1.034 173.602 174.700 -0.106 0.000 0.993 11 T CA -2.641 59.385 62.100 -0.123 0.000 0.994 11 T CB -0.452 68.343 68.868 -0.122 0.000 1.025 11 T HN -0.043 8.068 8.240 -0.214 0.000 0.529 12 P HA 0.043 4.429 4.420 -0.057 0.000 0.264 12 P C -1.332 175.928 177.300 -0.068 0.000 1.236 12 P CA 0.986 64.048 63.100 -0.063 0.000 0.811 12 P CB -0.296 31.373 31.700 -0.050 0.000 0.840 13 S N 2.142 117.802 115.700 -0.067 0.000 2.929 13 S HA 0.226 4.660 4.470 -0.061 0.000 0.311 13 S C -1.157 173.414 174.600 -0.048 0.000 1.213 13 S CA -1.215 56.944 58.200 -0.068 0.000 0.908 13 S CB 2.118 65.259 63.200 -0.099 0.000 1.287 13 S HN -0.006 8.267 8.310 -0.061 0.000 0.594 14 Q N 1.678 121.452 119.800 -0.044 0.000 2.312 14 Q HA 0.366 4.697 4.340 -0.015 0.000 0.236 14 Q C -0.361 175.633 176.000 -0.010 0.000 0.965 14 Q CA -1.560 54.230 55.803 -0.022 0.000 0.894 14 Q CB 0.332 29.057 28.738 -0.021 0.000 1.225 14 Q HN 0.385 8.621 8.270 -0.057 0.000 0.478 15 P HA 0.031 4.482 4.420 0.052 0.000 0.245 15 P C -0.979 176.363 177.300 0.069 0.000 1.206 15 P CA 1.045 64.174 63.100 0.048 0.000 0.781 15 P CB 0.487 32.218 31.700 0.052 0.000 0.994 16 N N -5.397 113.328 118.700 0.041 0.000 2.392 16 N HA -0.136 4.739 4.740 0.079 -0.088 0.177 16 N C -1.066 174.444 175.510 0.001 0.000 1.066 16 N CA 0.769 53.845 53.050 0.043 0.000 0.895 16 N CB 0.391 38.898 38.487 0.033 0.000 0.988 16 N HN 0.106 8.433 8.380 0.021 0.065 0.457 17 S N 0.037 115.722 115.700 -0.025 0.000 2.565 17 S HA 0.212 4.761 4.470 -0.127 -0.156 0.290 17 S C -2.108 172.456 174.600 -0.060 0.000 1.150 17 S CA -0.066 58.082 58.200 -0.087 0.000 1.058 17 S CB 2.153 65.284 63.200 -0.114 0.000 1.032 17 S HN -0.678 7.438 8.310 -0.011 0.188 0.510 18 H N 2.718 121.646 119.070 -0.238 0.000 2.917 18 H HA 0.426 4.880 4.556 -0.170 0.000 0.279 18 H C -2.378 172.755 175.328 -0.325 0.000 1.211 18 H CA -2.412 53.480 56.048 -0.258 0.000 1.534 18 H CB 2.969 32.539 29.762 -0.320 0.000 1.581 18 H HN 0.124 8.288 8.280 -0.192 0.000 0.510 19 P HA 0.261 4.692 4.420 -0.294 -0.188 0.277 19 P C -1.272 175.807 177.300 -0.368 0.000 1.354 19 P CA -0.382 62.510 63.100 -0.347 0.000 0.891 19 P CB -0.551 30.984 31.700 -0.275 0.000 1.058 20 I N 4.585 125.037 120.570 -0.196 0.000 2.677 20 I HA 0.296 4.384 4.170 -0.137 0.000 0.305 20 I C -1.623 174.465 176.117 -0.047 0.000 0.988 20 I CA -1.460 59.793 61.300 -0.079 0.000 1.260 20 I CB 3.082 41.097 38.000 0.025 0.000 1.410 20 I HN -0.137 8.004 8.210 -0.115 0.000 0.523 21 Q N 4.851 124.638 119.800 -0.022 0.000 2.389 21 Q HA 0.393 4.518 4.340 -0.358 0.000 0.277 21 Q C -2.080 173.951 176.000 0.053 0.000 1.082 21 Q CA -1.460 54.265 55.803 -0.131 0.000 0.810 21 Q CB 4.228 32.874 28.738 -0.154 0.000 1.374 21 Q HN -0.093 8.184 8.270 0.012 0.000 0.422 22 W N 1.493 122.710 121.300 -0.138 0.000 3.029 22 W HA 0.719 5.439 4.660 -0.142 -0.145 0.339 22 W C -2.076 174.376 176.519 -0.113 0.000 1.198 22 W CA -2.321 54.924 57.345 -0.166 0.000 1.148 22 W CB 2.534 31.833 29.460 -0.268 0.000 1.451 22 W HN 0.281 8.062 8.180 -0.665 0.000 0.564 23 N N 0.368 119.167 118.700 0.165 0.000 2.352 23 N HA 0.238 4.982 4.740 0.007 0.000 0.291 23 N C -1.456 174.153 175.510 0.164 0.000 1.040 23 N CA -0.694 52.416 53.050 0.101 0.000 0.864 23 N CB 3.206 41.763 38.487 0.117 0.000 1.440 23 N HN -0.006 8.390 8.380 0.200 0.104 0.483 24 A N 3.280 126.203 122.820 0.171 0.000 2.304 24 A HA 0.267 4.756 4.320 0.282 0.000 0.271 24 A C -1.525 176.154 177.584 0.158 0.000 1.091 24 A CA -1.482 50.691 52.037 0.228 0.000 0.812 24 A CB -1.116 18.053 19.000 0.281 0.000 1.056 24 A HN 0.260 8.483 8.150 0.122 0.000 0.489 25 P HA 0.033 4.512 4.420 0.098 0.000 0.274 25 P C -0.256 177.106 177.300 0.103 0.000 1.260 25 P CA -0.400 62.767 63.100 0.111 0.000 0.793 25 P CB 0.755 32.517 31.700 0.104 0.000 1.048 26 Q N 0.828 120.678 119.800 0.083 0.000 2.123 26 Q HA 0.039 4.422 4.340 0.072 0.000 0.196 26 Q C -1.405 174.638 176.000 0.072 0.000 0.958 26 Q CA 1.460 57.305 55.803 0.071 0.000 0.841 26 Q CB -0.730 28.041 28.738 0.056 0.000 0.915 26 Q HN 0.404 8.720 8.270 0.077 0.000 0.455 27 P HA 0.053 4.508 4.420 0.058 0.000 0.271 27 P C -0.569 176.788 177.300 0.094 0.000 1.218 27 P CA -0.279 62.868 63.100 0.077 0.000 0.780 27 P CB 0.278 32.030 31.700 0.087 0.000 0.901 28 S N 1.957 117.707 115.700 0.083 0.000 3.266 28 S HA 0.065 4.586 4.470 0.085 0.000 0.209 28 S C -0.639 174.029 174.600 0.113 0.000 1.409 28 S CA 0.337 58.587 58.200 0.083 0.000 1.179 28 S CB -1.279 61.957 63.200 0.060 0.000 1.218 28 S HN 0.335 8.683 8.310 0.063 0.000 0.514 29 H N 1.308 120.377 119.070 -0.001 0.000 2.622 29 H HA 0.150 4.877 4.556 -0.017 -0.181 0.269 29 H C -1.779 173.518 175.328 -0.053 0.000 0.977 29 H CA -0.551 55.487 56.048 -0.016 0.000 1.179 29 H CB 1.456 31.219 29.762 0.001 0.000 1.458 29 H HN -0.452 7.867 8.280 0.185 0.072 0.531 30 I N -1.627 118.935 120.570 -0.013 0.000 2.377 30 I HA -0.015 4.121 4.170 -0.242 -0.111 0.293 30 I C -1.075 174.932 176.117 -0.183 0.000 0.987 30 I CA -0.179 61.025 61.300 -0.159 0.000 1.185 30 I CB 1.513 39.432 38.000 -0.134 0.000 1.341 30 I HN -0.422 7.753 8.210 0.047 0.064 0.455 31 S N 6.619 122.150 115.700 -0.281 0.000 2.650 31 S HA 0.197 4.565 4.470 -0.170 0.000 0.182 31 S C -0.217 174.152 174.600 -0.385 0.000 0.832 31 S CA 0.959 59.003 58.200 -0.261 0.000 0.860 31 S CB 1.421 64.457 63.200 -0.273 0.000 0.818 31 S HN 0.595 8.714 8.310 -0.318 0.000 0.600 32 K N 0.509 120.662 120.400 -0.411 0.000 2.098 32 K HA 0.063 4.213 4.320 -0.284 0.000 0.244 32 K C -0.525 175.662 176.600 -0.687 0.000 1.014 32 K CA 0.015 56.068 56.287 -0.391 0.000 0.917 32 K CB 1.488 33.849 32.500 -0.230 0.000 1.072 32 K HN -0.776 7.252 8.250 -0.370 0.000 0.477 33 Y N -2.770 117.475 120.300 -0.092 0.000 2.425 33 Y HA 0.336 4.889 4.550 -0.225 -0.138 0.344 33 Y C -0.883 174.898 175.900 -0.198 0.000 0.969 33 Y CA -0.834 57.150 58.100 -0.192 0.000 1.052 33 Y CB 3.394 41.689 38.460 -0.275 0.000 1.215 33 Y HN -0.065 8.182 8.280 -0.054 0.000 0.451 34 I N 1.024 121.546 120.570 -0.081 0.000 2.474 34 I HA 0.381 4.627 4.170 -0.098 -0.135 0.294 34 I C -1.648 174.410 176.117 -0.098 0.000 1.005 34 I CA -1.684 59.551 61.300 -0.107 0.000 1.113 34 I CB 3.368 41.282 38.000 -0.144 0.000 1.289 34 I HN 0.964 9.118 8.210 -0.093 0.000 0.436 35 L N 6.301 127.509 121.223 -0.025 0.000 2.322 35 L HA 0.634 5.184 4.340 0.082 -0.160 0.281 35 L C -1.784 175.192 176.870 0.177 0.000 1.014 35 L CA -1.240 53.684 54.840 0.141 0.000 0.815 35 L CB 2.795 45.059 42.059 0.341 0.000 1.247 35 L HN 0.217 8.434 8.230 -0.022 0.000 0.421 36 R N 0.194 120.767 120.500 0.122 0.000 2.807 36 R HA 0.755 4.924 4.340 -0.446 -0.097 0.276 36 R C -2.182 174.306 176.300 0.314 0.000 0.979 36 R CA -2.186 53.848 56.100 -0.110 0.000 0.928 36 R CB 3.321 33.316 30.300 -0.508 0.000 1.191 36 R HN 0.938 9.293 8.270 0.143 0.000 0.471 37 W N -2.995 118.483 121.300 0.295 0.000 3.372 37 W HA 0.744 5.764 4.660 0.332 -0.161 0.315 37 W C -3.077 173.718 176.519 0.461 0.000 1.223 37 W CA -1.266 56.288 57.345 0.348 0.000 1.202 37 W CB 3.224 32.831 29.460 0.246 0.000 1.367 37 W HN 0.605 8.484 8.180 -0.502 0.000 0.531 38 R N 0.435 121.228 120.500 0.488 0.000 2.564 38 R HA 0.512 5.037 4.340 0.308 0.000 0.284 38 R C -2.580 173.852 176.300 0.220 0.000 1.031 38 R CA -2.985 53.265 56.100 0.250 0.000 0.904 38 R CB 4.546 34.688 30.300 -0.263 0.000 1.199 38 R HN 0.656 9.184 8.270 0.429 0.000 0.443 39 P HA 0.054 4.165 4.420 -0.698 -0.110 0.276 39 P C -0.997 176.149 177.300 -0.256 0.000 1.264 39 P CA -0.661 62.242 63.100 -0.328 0.000 0.769 39 P CB 0.323 31.806 31.700 -0.362 0.000 0.840 40 K N 5.920 126.153 120.400 -0.278 0.000 2.079 40 K HA -0.172 4.022 4.320 -0.210 0.000 0.255 40 K C -0.891 175.596 176.600 -0.188 0.000 1.114 40 K CA -0.219 55.939 56.287 -0.215 0.000 1.056 40 K CB -2.142 30.245 32.500 -0.188 0.000 1.176 40 K HN -0.206 7.837 8.250 -0.345 0.000 0.353 41 N N 2.972 121.570 118.700 -0.169 0.000 2.994 41 N HA 0.162 4.830 4.740 -0.120 0.000 0.287 41 N C -0.637 174.800 175.510 -0.121 0.000 0.846 41 N CA 0.670 53.640 53.050 -0.133 0.000 1.256 41 N CB 2.093 40.505 38.487 -0.126 0.000 1.330 41 N HN -0.161 8.094 8.380 -0.177 0.018 1.205 42 S N 0.713 116.337 115.700 -0.127 0.000 2.745 42 S HA 0.330 4.732 4.470 -0.112 0.000 0.292 42 S C -0.686 173.807 174.600 -0.178 0.000 1.133 42 S CA -0.519 57.605 58.200 -0.125 0.000 0.998 42 S CB 2.007 65.149 63.200 -0.097 0.000 1.087 42 S HN -0.087 8.145 8.310 -0.131 0.000 0.551 43 V N -3.548 116.255 119.914 -0.185 0.000 2.737 43 V HA 0.375 4.274 4.120 -0.369 0.000 0.320 43 V C -0.655 175.295 176.094 -0.240 0.000 1.174 43 V CA -1.220 60.920 62.300 -0.267 0.000 1.355 43 V CB -0.216 31.466 31.823 -0.235 0.000 1.558 43 V HN 0.002 8.106 8.190 -0.144 0.000 0.618 44 G N 0.975 109.655 108.800 -0.201 0.000 3.227 44 G HA2 0.206 4.116 3.960 -0.083 0.000 0.171 44 G HA3 0.206 4.123 3.960 -0.073 0.000 0.171 44 G C -1.330 173.523 174.900 -0.078 0.000 1.463 44 G CA -1.235 43.800 45.100 -0.108 0.000 1.016 44 G HN -0.601 7.517 8.290 -0.197 0.054 0.594 45 R N 0.649 121.164 120.500 0.026 0.000 2.539 45 R HA 0.074 4.565 4.340 0.251 0.000 0.275 45 R C -0.730 175.699 176.300 0.215 0.000 1.077 45 R CA 0.105 56.294 56.100 0.148 0.000 1.097 45 R CB 0.769 31.125 30.300 0.093 0.000 1.018 45 R HN 0.217 8.494 8.270 0.012 0.000 0.483 46 W N -0.707 120.537 121.300 -0.093 0.000 3.042 46 W HA 0.227 4.820 4.660 -0.111 0.000 0.342 46 W C -2.252 174.116 176.519 -0.252 0.000 1.240 46 W CA -2.685 54.570 57.345 -0.150 0.000 1.166 46 W CB 0.945 30.312 29.460 -0.154 0.000 1.469 46 W HN -0.316 8.117 8.180 0.422 0.000 0.579 47 K N -0.395 119.845 120.400 -0.267 0.000 2.221 47 K HA 0.476 4.567 4.320 -0.382 0.000 0.243 47 K C -1.509 174.462 176.600 -1.047 0.000 0.968 47 K CA -0.781 55.128 56.287 -0.630 0.000 0.846 47 K CB 3.050 35.105 32.500 -0.743 0.000 1.141 47 K HN 0.126 8.220 8.250 -0.260 0.000 0.434 48 E N -1.334 118.358 120.200 -0.846 0.000 2.430 48 E HA 0.785 4.633 4.350 -1.037 -0.120 0.279 48 E C -1.918 174.495 176.600 -0.312 0.000 1.003 48 E CA -1.546 54.422 56.400 -0.720 0.000 0.801 48 E CB 3.759 33.163 29.700 -0.494 0.000 1.313 48 E HN 0.075 8.109 8.360 -0.543 0.000 0.459 49 A N 0.329 123.121 122.820 -0.046 0.000 2.527 49 A HA 0.448 4.786 4.320 0.030 0.000 0.293 49 A C -2.023 175.524 177.584 -0.063 0.000 1.117 49 A CA -1.114 50.959 52.037 0.059 0.000 0.723 49 A CB 3.752 22.885 19.000 0.223 0.000 1.313 49 A HN 0.752 8.885 8.150 -0.028 0.000 0.411 50 T N 1.087 115.585 114.554 -0.093 0.000 2.812 50 T HA 0.459 4.865 4.350 -0.102 -0.117 0.282 50 T C -0.845 173.780 174.700 -0.125 0.000 0.990 50 T CA -0.096 61.944 62.100 -0.099 0.000 0.960 50 T CB 1.200 70.026 68.868 -0.070 0.000 0.948 50 T HN 0.047 8.246 8.240 -0.068 0.000 0.438 51 I N 6.828 127.338 120.570 -0.100 0.000 2.441 51 I HA 0.451 4.547 4.170 -0.123 0.000 0.295 51 I C -2.309 173.852 176.117 0.073 0.000 0.994 51 I CA -3.236 58.033 61.300 -0.053 0.000 1.144 51 I CB 2.086 40.099 38.000 0.022 0.000 1.314 51 I HN 0.585 8.759 8.210 -0.059 0.000 0.445 52 P HA -0.007 4.455 4.420 0.070 0.000 0.271 52 P C 0.369 177.758 177.300 0.148 0.000 1.233 52 P CA -0.023 63.117 63.100 0.066 0.000 0.789 52 P CB 0.660 32.382 31.700 0.038 0.000 0.951 53 G N -1.406 107.490 108.800 0.160 0.000 2.572 53 G HA2 -0.187 3.959 3.960 0.289 0.000 0.216 53 G HA3 -0.187 3.911 3.960 0.094 -0.082 0.216 53 G C 0.586 175.664 174.900 0.296 0.000 1.133 53 G CA 1.379 46.605 45.100 0.211 0.000 0.791 53 G HN 0.421 8.794 8.290 0.139 0.000 0.538 54 H N -2.415 116.753 119.070 0.162 0.000 2.482 54 H HA -0.080 4.540 4.556 0.107 0.000 0.286 54 H C -0.421 174.955 175.328 0.081 0.000 1.017 54 H CA 0.192 56.304 56.048 0.107 0.000 1.322 54 H CB -0.156 29.642 29.762 0.061 0.000 1.426 54 H HN -0.222 8.184 8.280 0.266 0.034 0.546 55 L N 1.280 122.291 121.223 -0.355 0.000 2.305 55 L HA 0.078 4.266 4.340 -0.254 0.000 0.281 55 L C -0.388 176.334 176.870 -0.248 0.000 1.085 55 L CA -0.534 54.131 54.840 -0.291 0.000 0.813 55 L CB 0.483 42.365 42.059 -0.295 0.000 1.157 55 L HN -0.902 7.039 8.230 -0.482 0.000 0.436 56 N N -0.679 117.688 118.700 -0.555 0.000 2.187 56 N HA -0.037 3.913 4.740 -1.317 0.000 0.212 56 N C -1.410 172.931 175.510 -1.948 0.000 1.152 56 N CA -0.084 52.271 53.050 -1.157 0.000 0.872 56 N CB 0.941 39.039 38.487 -0.648 0.000 1.025 56 N HN 0.427 8.540 8.380 -0.444 0.000 0.514 57 S N -2.869 112.021 115.700 -1.351 0.000 2.579 57 S HA 0.207 3.911 4.470 -1.277 0.000 0.272 57 S C -2.251 172.120 174.600 -0.382 0.000 1.141 57 S CA -0.938 56.685 58.200 -0.962 0.000 0.843 57 S CB 2.985 65.897 63.200 -0.480 0.000 1.122 57 S HN -0.986 6.742 8.310 -0.861 0.065 0.468 58 Y N 0.471 120.654 120.300 -0.194 0.000 2.581 58 Y HA 0.214 4.737 4.550 -0.045 0.000 0.337 58 Y C -2.386 173.484 175.900 -0.050 0.000 1.108 58 Y CA 0.048 58.151 58.100 0.005 0.000 1.033 58 Y CB 4.464 43.078 38.460 0.257 0.000 1.318 58 Y HN 0.246 8.506 8.280 -0.033 0.000 0.459 59 T N 5.859 119.995 114.554 -0.697 0.000 2.770 59 T HA 0.296 4.516 4.350 -0.465 -0.149 0.297 59 T C -1.358 172.678 174.700 -1.107 0.000 0.997 59 T CA -0.719 60.977 62.100 -0.673 0.000 0.949 59 T CB 0.521 69.139 68.868 -0.417 0.000 0.941 59 T HN 0.029 7.796 8.240 -0.788 0.000 0.457 60 I N 9.036 129.141 120.570 -0.775 0.000 2.281 60 I HA 0.045 3.695 4.170 -0.868 0.000 0.293 60 I C -1.026 174.784 176.117 -0.511 0.000 1.085 60 I CA -0.329 60.503 61.300 -0.779 0.000 1.257 60 I CB -0.590 36.852 38.000 -0.929 0.000 1.430 60 I HN 0.315 8.103 8.210 -0.535 0.101 0.489 61 K N 7.280 127.462 120.400 -0.363 0.000 2.185 61 K HA 0.346 4.710 4.320 -0.174 -0.148 0.240 61 K C 0.271 176.820 176.600 -0.084 0.000 0.983 61 K CA -1.701 54.474 56.287 -0.186 0.000 0.873 61 K CB 2.041 34.464 32.500 -0.128 0.000 1.118 61 K HN -0.110 7.928 8.250 -0.352 0.000 0.441 62 G N 0.815 109.603 108.800 -0.019 0.000 2.341 62 G HA2 -0.303 3.688 3.960 0.053 0.000 0.278 62 G HA3 -0.303 3.707 3.960 0.083 0.000 0.278 62 G C -1.317 173.636 174.900 0.089 0.000 1.111 62 G CA 0.281 45.413 45.100 0.054 0.000 0.982 62 G HN -0.011 8.261 8.290 -0.030 0.000 0.502 63 L N -3.307 117.956 121.223 0.067 0.000 2.271 63 L HA 0.315 4.788 4.340 0.223 0.000 0.265 63 L C -0.138 176.845 176.870 0.189 0.000 1.013 63 L CA -1.809 53.116 54.840 0.142 0.000 0.820 63 L CB 2.728 44.812 42.059 0.042 0.000 1.352 63 L HN -0.644 7.609 8.230 0.038 0.000 0.443 64 K N 0.175 120.746 120.400 0.285 0.000 2.110 64 K HA 0.487 4.889 4.320 0.137 0.000 0.263 64 K C -1.997 174.709 176.600 0.177 0.000 0.975 64 K CA -2.786 53.612 56.287 0.186 0.000 0.895 64 K CB 0.093 32.679 32.500 0.143 0.000 1.060 64 K HN -0.055 8.481 8.250 0.477 0.000 0.448 65 P HA 0.046 4.543 4.420 0.129 0.000 0.276 65 P C 0.692 178.036 177.300 0.074 0.000 1.252 65 P CA -0.464 62.696 63.100 0.100 0.000 0.802 65 P CB 0.644 32.385 31.700 0.068 0.000 1.035 66 G N -0.921 107.922 108.800 0.071 0.000 2.283 66 G HA2 -0.434 3.610 3.960 0.050 0.000 0.280 66 G HA3 -0.434 3.543 3.960 0.030 0.000 0.280 66 G C -1.458 173.445 174.900 0.005 0.000 1.029 66 G CA 0.600 45.724 45.100 0.040 0.000 0.840 66 G HN 0.366 8.708 8.290 0.088 0.000 0.505 67 V N -2.291 117.617 119.914 -0.010 0.000 2.914 67 V HA 0.321 4.371 4.120 -0.117 0.000 0.314 67 V C -2.006 173.985 176.094 -0.172 0.000 1.084 67 V CA -2.607 59.614 62.300 -0.130 0.000 0.963 67 V CB 2.507 34.193 31.823 -0.228 0.000 1.025 67 V HN -0.888 7.302 8.190 0.049 0.030 0.432 68 V N 4.796 124.559 119.914 -0.253 0.000 2.481 68 V HA 0.300 4.433 4.120 -0.154 -0.106 0.286 68 V C -1.639 174.160 176.094 -0.492 0.000 1.042 68 V CA -1.762 60.388 62.300 -0.249 0.000 0.928 68 V CB 1.103 32.835 31.823 -0.152 0.000 0.986 68 V HN 0.237 8.280 8.190 -0.244 0.000 0.462 69 Y N 7.476 127.526 120.300 -0.416 0.000 2.446 69 Y HA 0.236 4.806 4.550 -0.281 -0.190 0.338 69 Y C -0.959 174.643 175.900 -0.497 0.000 1.055 69 Y CA -1.590 56.206 58.100 -0.507 0.000 1.101 69 Y CB 3.654 41.583 38.460 -0.886 0.000 1.221 69 Y HN 0.738 8.796 8.280 -0.369 0.000 0.460 70 E N 0.354 120.462 120.200 -0.152 0.000 2.216 70 E HA 0.300 4.570 4.350 -0.133 0.000 0.279 70 E C -1.226 175.343 176.600 -0.052 0.000 0.997 70 E CA -1.467 54.853 56.400 -0.134 0.000 0.817 70 E CB 1.878 31.486 29.700 -0.152 0.000 1.096 70 E HN 0.502 8.810 8.360 -0.086 0.000 0.393 71 G N 0.511 109.229 108.800 -0.137 0.000 2.571 71 G HA2 0.614 4.852 3.960 0.235 0.000 0.304 71 G HA3 0.614 4.752 3.960 0.298 0.000 0.304 71 G C -2.791 171.626 174.900 -0.805 0.000 1.314 71 G CA -1.008 44.042 45.100 -0.083 0.000 0.975 71 G HN 0.016 8.167 8.290 -0.231 0.000 0.485 72 Q N 0.421 120.004 119.800 -0.361 0.000 2.305 72 Q HA 0.550 4.602 4.340 -0.691 -0.127 0.271 72 Q C -2.208 173.740 176.000 -0.087 0.000 1.046 72 Q CA -1.312 54.278 55.803 -0.356 0.000 0.798 72 Q CB 5.104 33.784 28.738 -0.096 0.000 1.286 72 Q HN 0.586 8.871 8.270 0.024 0.000 0.435 73 L N 5.970 127.209 121.223 0.027 0.000 2.301 73 L HA 0.602 5.090 4.340 -0.022 -0.161 0.278 73 L C -2.076 174.769 176.870 -0.041 0.000 1.022 73 L CA -1.064 53.795 54.840 0.032 0.000 0.854 73 L CB 1.835 43.940 42.059 0.077 0.000 1.226 73 L HN 0.295 8.539 8.230 0.023 0.000 0.429 74 I N 7.979 128.497 120.570 -0.087 0.000 2.342 74 I HA 0.236 4.462 4.170 -0.100 -0.115 0.291 74 I C -1.130 174.914 176.117 -0.120 0.000 1.010 74 I CA -0.487 60.747 61.300 -0.111 0.000 1.308 74 I CB 1.176 39.091 38.000 -0.142 0.000 1.400 74 I HN 0.545 8.695 8.210 -0.100 0.000 0.488 75 S N 8.508 124.125 115.700 -0.137 0.000 2.498 75 S HA 0.479 4.932 4.470 -0.260 -0.140 0.324 75 S C -0.962 173.480 174.600 -0.263 0.000 1.071 75 S CA -0.940 57.140 58.200 -0.201 0.000 1.113 75 S CB 0.969 64.099 63.200 -0.118 0.000 0.976 75 S HN 0.347 8.470 8.310 -0.137 0.106 0.462 76 I N 5.698 126.088 120.570 -0.301 0.000 2.472 76 I HA 0.096 4.113 4.170 -0.255 0.000 0.290 76 I C -0.302 175.632 176.117 -0.306 0.000 1.016 76 I CA -1.884 59.252 61.300 -0.274 0.000 1.348 76 I CB -0.252 37.605 38.000 -0.238 0.000 1.417 76 I HN -0.090 7.922 8.210 -0.330 0.000 0.521 77 Q N 3.359 122.986 119.800 -0.289 0.000 2.162 77 Q HA 0.427 4.707 4.340 -0.332 -0.139 0.197 77 Q C 0.879 176.720 176.000 -0.266 0.000 1.013 77 Q CA -1.432 54.180 55.803 -0.317 0.000 1.040 77 Q CB 1.541 30.015 28.738 -0.440 0.000 1.114 77 Q HN -0.100 8.018 8.270 -0.253 0.000 0.547 78 Q N 0.536 120.244 119.800 -0.154 0.000 2.780 78 Q HA -0.160 3.931 4.340 -0.415 0.000 0.234 78 Q C -0.607 175.360 176.000 -0.056 0.000 1.355 78 Q CA 0.275 55.984 55.803 -0.156 0.000 0.919 78 Q CB -1.927 26.854 28.738 0.071 0.000 1.645 78 Q HN 0.323 8.557 8.270 -0.060 0.000 0.568 79 Y N -2.102 118.202 120.300 0.007 0.000 4.409 79 Y HA -0.439 4.107 4.550 -0.007 0.000 0.228 79 Y C -0.416 175.496 175.900 0.020 0.000 1.108 79 Y CA 0.716 58.820 58.100 0.007 0.000 1.955 79 Y CB -2.536 35.930 38.460 0.011 0.000 1.615 79 Y HN -0.071 7.802 8.280 -0.627 0.030 0.665 80 G N -2.427 106.429 108.800 0.092 0.000 3.306 80 G HA2 0.136 4.165 3.960 0.116 0.000 0.202 80 G HA3 0.136 4.170 3.960 0.123 0.000 0.202 80 G C -1.302 173.656 174.900 0.096 0.000 1.673 80 G CA 0.113 45.276 45.100 0.106 0.000 0.776 80 G HN -0.523 7.724 8.290 0.006 0.047 0.740 81 H N 1.177 120.219 119.070 -0.046 0.000 2.344 81 H HA 0.180 4.710 4.556 -0.045 0.000 0.333 81 H C -1.262 173.997 175.328 -0.115 0.000 1.607 81 H CA -0.816 55.191 56.048 -0.067 0.000 1.455 81 H CB 1.258 30.986 29.762 -0.058 0.000 1.716 81 H HN 0.051 8.543 8.280 0.145 -0.126 0.646 82 Q N -2.126 117.371 119.800 -0.505 0.000 2.379 82 Q HA 0.273 4.503 4.340 -0.351 -0.100 0.278 82 Q C -1.560 174.037 176.000 -0.673 0.000 1.068 82 Q CA -1.226 54.296 55.803 -0.468 0.000 0.816 82 Q CB 3.897 32.460 28.738 -0.293 0.000 1.387 82 Q HN 0.139 7.586 8.270 -1.372 0.000 0.413 83 E N 0.322 120.293 120.200 -0.381 0.000 2.222 83 E HA 0.373 4.546 4.350 -0.294 0.000 0.267 83 E C -2.010 174.483 176.600 -0.180 0.000 0.963 83 E CA -1.924 54.320 56.400 -0.260 0.000 0.837 83 E CB 3.582 33.189 29.700 -0.156 0.000 1.183 83 E HN 0.645 8.820 8.360 -0.308 0.000 0.403 84 V N 1.137 120.983 119.914 -0.113 0.000 2.656 84 V HA 0.201 4.273 4.120 -0.080 0.000 0.307 84 V C -1.215 174.864 176.094 -0.026 0.000 1.051 84 V CA -1.863 60.394 62.300 -0.073 0.000 0.893 84 V CB 2.465 34.248 31.823 -0.067 0.000 0.999 84 V HN 0.309 8.441 8.190 -0.097 0.000 0.426 85 T N 9.343 123.899 114.554 0.004 0.000 2.807 85 T HA 0.312 4.698 4.350 0.061 0.000 0.279 85 T C -1.785 172.951 174.700 0.061 0.000 0.993 85 T CA -0.690 61.453 62.100 0.072 0.000 0.970 85 T CB 2.206 71.150 68.868 0.128 0.000 0.950 85 T HN 0.330 8.564 8.240 -0.010 0.000 0.441 86 R N 4.010 124.550 120.500 0.066 0.000 2.750 86 R HA 0.633 4.758 4.340 -0.358 0.000 0.281 86 R C -0.860 175.477 176.300 0.060 0.000 0.972 86 R CA -1.199 54.844 56.100 -0.094 0.000 0.912 86 R CB 3.552 33.812 30.300 -0.067 0.000 1.187 86 R HN 0.319 8.650 8.270 0.101 0.000 0.464 87 F N -0.700 119.293 119.950 0.071 0.000 3.122 87 F HA 0.415 4.976 4.527 0.056 0.000 0.325 87 F C -2.460 173.400 175.800 0.100 0.000 1.162 87 F CA -1.349 56.700 58.000 0.082 0.000 0.876 87 F CB 2.035 41.093 39.000 0.097 0.000 1.429 87 F HN 0.336 8.240 8.300 -0.661 0.000 0.484 88 D N -1.612 119.020 120.400 0.387 0.000 2.547 88 D HA 0.302 5.090 4.640 0.144 -0.061 0.231 88 D C -1.861 174.712 176.300 0.454 0.000 1.099 88 D CA -0.752 53.399 54.000 0.253 0.000 0.901 88 D CB 3.512 44.352 40.800 0.067 0.000 1.478 88 D HN -0.140 8.503 8.370 0.456 0.000 0.471 89 F N -6.078 114.023 119.950 0.251 0.000 2.650 89 F HA 0.517 5.147 4.527 0.172 0.000 0.320 89 F C -1.734 174.141 175.800 0.125 0.000 1.091 89 F CA -1.940 56.153 58.000 0.156 0.000 0.962 89 F CB 2.427 41.419 39.000 -0.013 0.000 1.363 89 F HN 0.422 8.563 8.300 -0.264 0.000 0.482 90 T N -2.172 112.590 114.554 0.346 0.000 2.856 90 T HA 0.435 4.979 4.350 0.131 -0.116 0.283 90 T C -0.308 174.635 174.700 0.403 0.000 1.008 90 T CA -1.627 60.620 62.100 0.245 0.000 0.997 90 T CB 2.365 71.330 68.868 0.163 0.000 0.992 90 T HN -0.005 8.498 8.240 0.438 0.000 0.454 91 T N 0.853 115.620 114.554 0.354 0.000 2.824 91 T HA 0.455 5.255 4.350 0.395 -0.213 0.280 91 T C -0.670 174.151 174.700 0.202 0.000 0.995 91 T CA -1.874 60.434 62.100 0.347 0.000 1.009 91 T CB 1.924 71.021 68.868 0.382 0.000 0.955 91 T HN 0.252 8.651 8.240 0.265 0.000 0.452 92 T N 2.539 117.187 114.554 0.157 0.000 2.909 92 T HA 0.212 4.614 4.350 0.087 0.000 0.299 92 T C -2.354 172.392 174.700 0.076 0.000 1.073 92 T CA -1.929 60.231 62.100 0.099 0.000 0.999 92 T CB 2.534 71.454 68.868 0.086 0.000 1.098 92 T HN -0.114 8.225 8.240 0.165 0.000 0.477 93 S N 0.000 115.733 115.700 0.055 0.000 2.498 93 S HA 0.000 4.493 4.470 0.038 0.000 0.327 93 S CA 0.000 58.224 58.200 0.040 0.000 1.107 93 S CB 0.000 63.223 63.200 0.038 0.000 0.593 93 S HN 0.000 8.340 8.310 0.051 0.000 0.517