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 1t6w_1_A DATA FIRST_RESID 1 DATA SEQUENCE RDSGTVWGAL GHGIDLDIPN FQMTDDIDEV RWERGSTLVA EFKRKMKPFL DATA SEQUENCE KSGAFEILAN GDLKIKNLTR DDSGTYNVTV YSTNGTRILN KALDLRILE 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 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 1 R C 0.000 176.299 176.300 -0.002 0.000 0.893 1 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 1 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 2 D N 2.819 123.217 120.400 -0.004 0.000 2.557 2 D HA 0.239 4.882 4.640 0.005 0.000 0.236 2 D C -0.508 175.790 176.300 -0.003 0.000 1.154 2 D CA -0.311 53.689 54.000 0.000 0.000 0.985 2 D CB 0.542 41.343 40.800 0.002 0.000 1.010 2 D HN 0.217 8.583 8.370 -0.007 0.000 0.516 3 S N 2.559 118.257 115.700 -0.002 0.000 2.303 3 S HA 0.107 4.594 4.470 -0.012 -0.025 0.207 3 S C -0.159 174.443 174.600 0.004 0.000 1.025 3 S CA 0.709 58.907 58.200 -0.004 0.000 0.953 3 S CB 1.122 64.320 63.200 -0.004 0.000 0.932 3 S HN -0.242 8.069 8.310 0.000 0.000 0.472 4 G N -2.041 106.763 108.800 0.007 0.000 2.335 4 G HA2 -0.098 3.874 3.960 0.021 0.000 0.592 4 G HA3 -0.098 3.872 3.960 0.017 0.000 0.592 4 G C -2.597 172.300 174.900 -0.005 0.000 1.442 4 G CA -0.654 44.454 45.100 0.012 0.000 0.976 4 G HN -0.496 7.796 8.290 0.004 0.000 0.652 5 T N 1.135 115.684 114.554 -0.009 0.000 2.903 5 T HA 0.768 5.266 4.350 -0.113 -0.215 0.299 5 T C -1.252 173.400 174.700 -0.081 0.000 1.093 5 T CA -1.144 60.906 62.100 -0.083 0.000 1.002 5 T CB 3.400 72.210 68.868 -0.098 0.000 1.127 5 T HN 0.084 8.335 8.240 0.020 0.000 0.488 6 V N 1.021 120.803 119.914 -0.220 0.000 3.012 6 V HA 0.321 4.467 4.120 0.043 0.000 0.307 6 V C -2.508 173.402 176.094 -0.307 0.000 1.166 6 V CA -1.838 60.389 62.300 -0.121 0.000 0.974 6 V CB 3.501 35.301 31.823 -0.039 0.000 1.040 6 V HN 0.558 8.546 8.190 -0.336 0.000 0.428 7 W N 3.179 124.500 121.300 0.035 0.000 2.587 7 W HA 0.743 5.590 4.660 0.037 -0.165 0.324 7 W C -0.532 176.012 176.519 0.042 0.000 1.040 7 W CA -1.510 55.855 57.345 0.032 0.000 1.222 7 W CB 2.058 31.529 29.460 0.018 0.000 1.381 7 W HN 0.246 8.618 8.180 0.320 0.000 0.483 8 G N -0.328 108.616 108.800 0.240 0.000 2.866 8 G HA2 0.540 4.617 3.960 0.195 0.000 0.289 8 G HA3 0.540 4.629 3.960 0.215 0.000 0.289 8 G C -2.939 172.057 174.900 0.161 0.000 1.396 8 G CA -0.593 44.630 45.100 0.205 0.000 0.848 8 G HN 0.474 8.895 8.290 0.218 0.000 0.515 9 A N -1.548 121.376 122.820 0.173 0.000 2.356 9 A HA 0.731 5.273 4.320 0.093 -0.166 0.310 9 A C -1.607 176.068 177.584 0.152 0.000 1.075 9 A CA -2.060 50.039 52.037 0.103 0.000 0.746 9 A CB 3.244 22.229 19.000 -0.025 0.000 1.221 9 A HN -0.137 8.234 8.150 0.368 0.000 0.443 10 L N 2.831 124.113 121.223 0.098 0.000 2.540 10 L HA -0.405 3.978 4.340 0.078 0.004 0.276 10 L C 1.193 178.108 176.870 0.074 0.000 1.212 10 L CA 2.361 57.248 54.840 0.078 0.000 0.893 10 L CB -0.034 42.059 42.059 0.056 0.000 1.138 10 L HN 0.068 8.348 8.230 0.083 0.000 0.491 11 G N 4.737 113.570 108.800 0.055 0.000 2.195 11 G HA2 -0.419 3.545 3.960 0.006 0.000 0.246 11 G HA3 -0.419 3.565 3.960 0.040 0.000 0.246 11 G C -1.173 173.768 174.900 0.068 0.000 0.984 11 G CA -0.158 44.965 45.100 0.039 0.000 0.633 11 G HN 0.439 8.685 8.290 0.041 0.068 0.525 12 H N 2.192 121.255 119.070 -0.012 0.000 2.615 12 H HA 0.261 4.807 4.556 -0.017 0.000 0.346 12 H C -0.807 174.507 175.328 -0.022 0.000 1.200 12 H CA -1.230 54.810 56.048 -0.013 0.000 1.264 12 H CB 2.871 32.634 29.762 0.002 0.000 1.699 12 H HN 0.056 8.366 8.280 0.182 0.079 0.567 13 G N -1.146 107.072 108.800 -0.970 0.000 2.570 13 G HA2 0.180 4.039 3.960 -0.398 0.000 0.276 13 G HA3 0.180 3.803 3.960 -0.562 0.000 0.276 13 G C -1.948 172.501 174.900 -0.751 0.000 1.346 13 G CA -0.478 44.192 45.100 -0.717 0.000 1.034 13 G HN 0.170 7.921 8.290 -0.898 0.000 0.512 14 I N -3.245 117.122 120.570 -0.340 0.000 2.494 14 I HA 0.057 4.175 4.170 -0.087 0.000 0.305 14 I C -3.265 172.779 176.117 -0.122 0.000 1.954 14 I CA 0.731 61.939 61.300 -0.153 0.000 1.006 14 I CB 3.429 41.384 38.000 -0.074 0.000 1.650 14 I HN -0.371 7.674 8.210 -0.276 0.000 0.559 15 D N 8.572 128.924 120.400 -0.081 0.000 2.492 15 D HA 0.789 5.573 4.640 -0.135 -0.225 0.248 15 D C -0.717 175.540 176.300 -0.071 0.000 1.101 15 D CA -1.720 52.227 54.000 -0.089 0.000 0.840 15 D CB 1.548 42.318 40.800 -0.049 0.000 1.209 15 D HN 0.102 8.447 8.370 -0.041 0.000 0.524 16 L N 5.474 126.616 121.223 -0.134 0.000 2.433 16 L HA 0.053 4.376 4.340 -0.029 0.000 0.284 16 L C -1.083 175.893 176.870 0.178 0.000 1.120 16 L CA -0.898 53.924 54.840 -0.030 0.000 0.879 16 L CB -0.177 41.812 42.059 -0.117 0.000 1.232 16 L HN 0.029 8.115 8.230 -0.240 0.000 0.454 17 D N 5.614 126.101 120.400 0.145 0.000 2.295 17 D HA 0.133 5.284 4.640 0.217 -0.381 0.248 17 D C -0.194 176.218 176.300 0.187 0.000 1.154 17 D CA -0.174 53.931 54.000 0.176 0.000 0.857 17 D CB 0.610 41.476 40.800 0.109 0.000 1.117 17 D HN -0.435 7.988 8.370 0.088 0.000 0.468 18 I N 4.930 125.640 120.570 0.234 0.000 2.436 18 I HA 0.057 4.247 4.170 0.032 0.000 0.289 18 I C -2.028 174.171 176.117 0.135 0.000 1.083 18 I CA -1.990 59.383 61.300 0.121 0.000 1.372 18 I CB 0.141 38.163 38.000 0.036 0.000 1.408 18 I HN -0.494 8.059 8.210 0.320 -0.152 0.516 19 P HA -0.023 4.438 4.420 0.068 0.000 0.267 19 P C -1.587 175.762 177.300 0.082 0.000 1.205 19 P CA 0.253 63.390 63.100 0.062 0.000 0.765 19 P CB 0.365 32.081 31.700 0.027 0.000 0.828 20 N N -0.418 118.330 118.700 0.081 0.000 2.650 20 N HA -0.358 4.414 4.740 0.054 0.000 0.272 20 N C -1.604 173.995 175.510 0.147 0.000 1.058 20 N CA 1.149 54.245 53.050 0.077 0.000 0.765 20 N CB -0.914 37.600 38.487 0.045 0.000 0.902 20 N HN 0.243 8.663 8.380 0.068 0.000 0.551 21 F N -0.339 119.599 119.950 -0.020 0.000 2.601 21 F HA 0.250 4.757 4.527 -0.034 0.000 0.309 21 F C -2.064 173.729 175.800 -0.013 0.000 1.089 21 F CA -1.419 56.565 58.000 -0.027 0.000 0.940 21 F CB 3.384 42.358 39.000 -0.044 0.000 1.273 21 F HN -0.545 7.848 8.300 0.155 0.000 0.450 22 Q N 6.353 125.543 119.800 -1.016 0.000 2.444 22 Q HA 0.225 4.052 4.340 -0.855 0.000 0.251 22 Q C -1.372 174.054 176.000 -0.957 0.000 0.939 22 Q CA -0.438 54.835 55.803 -0.883 0.000 0.740 22 Q CB 2.610 31.138 28.738 -0.349 0.000 1.308 22 Q HN 0.204 8.080 8.270 -0.656 0.000 0.461 23 M N 9.318 128.284 119.600 -1.056 0.000 3.282 23 M HA -0.015 4.373 4.480 -0.152 0.000 0.242 23 M C -1.071 175.120 176.300 -0.182 0.000 1.568 23 M CA 0.543 55.618 55.300 -0.374 0.000 1.668 23 M CB -1.187 31.347 32.600 -0.110 0.000 1.236 23 M HN 0.652 8.258 8.290 -1.139 0.000 0.527 24 T N 3.260 117.738 114.554 -0.126 0.000 2.876 24 T HA 0.358 4.667 4.350 -0.067 0.000 0.277 24 T C 0.419 175.122 174.700 0.006 0.000 0.997 24 T CA -1.922 60.141 62.100 -0.061 0.000 0.966 24 T CB 1.686 70.515 68.868 -0.066 0.000 1.312 24 T HN 0.088 8.213 8.240 -0.131 0.037 0.598 25 D N 0.023 120.432 120.400 0.016 0.000 2.182 25 D HA -0.230 4.448 4.640 0.063 0.000 0.201 25 D C 1.087 177.423 176.300 0.060 0.000 0.986 25 D CA 2.784 56.811 54.000 0.045 0.000 0.847 25 D CB -0.376 40.444 40.800 0.033 0.000 0.942 25 D HN 0.498 8.869 8.370 0.000 0.000 0.467 26 D N -3.606 116.822 120.400 0.047 0.000 2.218 26 D HA -0.205 4.469 4.640 0.056 0.000 0.204 26 D C -0.392 175.964 176.300 0.094 0.000 0.976 26 D CA 2.017 56.052 54.000 0.058 0.000 0.853 26 D CB 0.190 41.015 40.800 0.041 0.000 0.939 26 D HN 0.090 8.449 8.370 0.027 0.026 0.481 27 I N -1.381 119.258 120.570 0.115 0.000 2.371 27 I HA -0.027 4.371 4.170 0.181 -0.120 0.290 27 I C -0.768 175.478 176.117 0.214 0.000 1.028 27 I CA -1.534 59.874 61.300 0.180 0.000 1.345 27 I CB -1.102 37.038 38.000 0.234 0.000 1.407 27 I HN -0.401 7.700 8.210 0.086 0.161 0.501 28 D N 7.405 127.943 120.400 0.229 0.000 2.597 28 D HA 0.254 5.049 4.640 0.258 0.000 0.261 28 D C -1.075 175.398 176.300 0.289 0.000 1.023 28 D CA 1.419 55.559 54.000 0.235 0.000 0.927 28 D CB 3.662 44.550 40.800 0.147 0.000 1.168 28 D HN 0.556 9.058 8.370 0.219 0.000 0.491 29 E N 0.304 120.679 120.200 0.292 0.000 2.216 29 E HA 0.649 5.388 4.350 0.302 -0.207 0.260 29 E C -1.969 174.836 176.600 0.342 0.000 0.880 29 E CA -1.332 55.251 56.400 0.305 0.000 0.765 29 E CB 2.466 32.281 29.700 0.191 0.000 1.174 29 E HN -0.666 7.869 8.360 0.292 0.000 0.417 30 V N 7.332 127.456 119.914 0.350 0.000 2.326 30 V HA 0.272 4.406 4.120 0.024 0.000 0.281 30 V C -1.568 174.634 176.094 0.180 0.000 1.015 30 V CA -1.647 60.760 62.300 0.177 0.000 0.823 30 V CB 0.518 32.452 31.823 0.185 0.000 1.009 30 V HN 1.022 9.402 8.190 0.488 0.102 0.436 31 R N 4.222 124.749 120.500 0.045 0.000 2.393 31 R HA 0.504 4.970 4.340 0.210 0.000 0.310 31 R C -1.266 174.987 176.300 -0.079 0.000 0.968 31 R CA -1.652 54.498 56.100 0.083 0.000 0.867 31 R CB 2.005 32.370 30.300 0.108 0.000 1.124 31 R HN -0.230 8.024 8.270 -0.026 0.000 0.450 32 W N 4.781 126.105 121.300 0.040 0.000 2.351 32 W HA 0.369 5.150 4.660 0.011 -0.115 0.320 32 W C -1.201 175.321 176.519 0.004 0.000 0.947 32 W CA -1.073 56.285 57.345 0.021 0.000 1.565 32 W CB 0.010 29.482 29.460 0.019 0.000 1.409 32 W HN 0.657 8.967 8.180 0.373 0.094 0.399 33 E N 2.173 122.440 120.200 0.111 0.000 2.214 33 E HA 0.539 5.019 4.350 0.048 -0.102 0.274 33 E C -1.614 174.967 176.600 -0.032 0.000 0.977 33 E CA -1.089 55.331 56.400 0.034 0.000 0.827 33 E CB 3.412 33.107 29.700 -0.009 0.000 1.130 33 E HN 0.391 8.762 8.360 0.019 0.000 0.394 34 R N 3.166 123.601 120.500 -0.109 0.000 2.502 34 R HA 0.361 4.567 4.340 -0.223 0.000 0.298 34 R C -0.075 176.133 176.300 -0.153 0.000 1.018 34 R CA -1.106 54.855 56.100 -0.232 0.000 0.899 34 R CB 2.737 32.734 30.300 -0.505 0.000 1.181 34 R HN 0.221 8.446 8.270 -0.076 0.000 0.444 35 G N 8.921 117.648 108.800 -0.120 0.000 2.634 35 G HA2 -0.460 3.459 3.960 -0.068 0.000 0.318 35 G HA3 -0.460 3.451 3.960 -0.082 0.000 0.318 35 G C -0.514 174.350 174.900 -0.061 0.000 1.207 35 G CA 1.589 46.641 45.100 -0.081 0.000 0.987 35 G HN 0.624 8.841 8.290 -0.121 0.000 0.547 36 S N 3.315 118.984 115.700 -0.051 0.000 2.525 36 S HA 0.356 4.800 4.470 -0.043 0.000 0.242 36 S C -1.182 173.396 174.600 -0.037 0.000 1.164 36 S CA -0.215 57.961 58.200 -0.041 0.000 1.154 36 S CB 0.690 63.870 63.200 -0.032 0.000 0.875 36 S HN 0.229 8.508 8.310 -0.052 0.000 0.482 37 T N 1.970 116.500 114.554 -0.040 0.000 2.853 37 T HA 0.128 4.466 4.350 -0.020 0.000 0.311 37 T C -2.284 172.412 174.700 -0.007 0.000 1.307 37 T CA -0.079 62.011 62.100 -0.018 0.000 1.019 37 T CB 2.339 71.209 68.868 0.003 0.000 1.264 37 T HN -0.311 7.831 8.240 -0.053 0.067 0.497 38 L N 0.951 122.202 121.223 0.048 0.000 2.334 38 L HA 0.047 4.433 4.340 0.076 0.000 0.275 38 L C -1.258 175.755 176.870 0.238 0.000 1.036 38 L CA -0.334 54.585 54.840 0.133 0.000 0.807 38 L CB 1.538 43.611 42.059 0.023 0.000 1.231 38 L HN 0.148 8.417 8.230 0.065 0.000 0.438 39 V N -0.804 119.196 119.914 0.144 0.000 3.090 39 V HA 0.101 4.102 4.120 -0.199 0.000 0.237 39 V C -1.393 174.629 176.094 -0.120 0.000 1.209 39 V CA 0.561 62.779 62.300 -0.138 0.000 1.209 39 V CB 2.452 34.090 31.823 -0.309 0.000 0.971 39 V HN 0.269 8.567 8.190 0.180 0.000 0.477 40 A N -2.559 120.338 122.820 0.128 0.000 2.512 40 A HA 0.560 5.237 4.320 0.147 -0.269 0.290 40 A C -2.546 175.258 177.584 0.367 0.000 1.041 40 A CA -0.057 52.083 52.037 0.173 0.000 0.911 40 A CB 1.795 20.780 19.000 -0.025 0.000 1.407 40 A HN -0.701 7.594 8.150 0.241 0.000 0.398 41 E N 5.882 126.302 120.200 0.366 0.000 2.182 41 E HA 0.597 5.329 4.350 0.349 -0.172 0.258 41 E C -1.892 174.898 176.600 0.317 0.000 0.879 41 E CA -1.801 54.797 56.400 0.329 0.000 0.754 41 E CB 3.263 33.108 29.700 0.241 0.000 1.162 41 E HN -0.066 8.521 8.360 0.379 0.000 0.419 42 F N 8.240 128.306 119.950 0.193 0.000 2.404 42 F HA 0.394 5.003 4.527 0.138 0.000 0.354 42 F C -2.501 173.375 175.800 0.127 0.000 1.122 42 F CA -1.394 56.699 58.000 0.155 0.000 1.080 42 F CB 2.426 41.528 39.000 0.170 0.000 1.131 42 F HN 0.906 9.396 8.300 0.484 0.100 0.471 43 K N 7.317 127.404 120.400 -0.522 0.000 2.292 43 K HA 0.447 4.805 4.320 -0.126 -0.114 0.257 43 K C -0.194 176.042 176.600 -0.607 0.000 0.940 43 K CA -1.599 54.470 56.287 -0.363 0.000 0.811 43 K CB 2.766 35.162 32.500 -0.174 0.000 1.120 43 K HN 0.333 8.217 8.250 -0.610 0.000 0.428 44 R N 3.942 124.277 120.500 -0.274 0.000 2.185 44 R HA -0.378 3.876 4.340 -0.143 0.000 0.247 44 R C 1.460 177.666 176.300 -0.156 0.000 1.159 44 R CA 2.462 58.477 56.100 -0.141 0.000 0.988 44 R CB -0.201 30.120 30.300 0.036 0.000 0.871 44 R HN 0.438 8.658 8.270 -0.083 0.000 0.458 45 K N -1.204 119.104 120.400 -0.154 0.000 2.968 45 K HA -0.078 4.198 4.320 -0.073 0.000 0.249 45 K C -0.620 175.901 176.600 -0.132 0.000 1.062 45 K CA -0.581 55.642 56.287 -0.108 0.000 1.215 45 K CB -1.985 30.468 32.500 -0.078 0.000 1.097 45 K HN -0.076 8.036 8.250 -0.158 0.043 0.462 46 M N 0.152 119.634 119.600 -0.196 0.000 7.319 46 M HA -0.593 3.746 4.480 -0.235 0.000 0.229 46 M C -0.730 175.490 176.300 -0.134 0.000 0.480 46 M CA 2.028 57.227 55.300 -0.168 0.000 1.311 46 M CB 0.188 32.746 32.600 -0.070 0.000 0.421 46 M HN -0.531 7.489 8.290 -0.240 0.126 0.214 47 K N -2.581 117.779 120.400 -0.066 0.000 3.619 47 K HA -0.159 4.161 4.320 -0.000 0.000 0.275 47 K C -2.144 174.450 176.600 -0.010 0.000 0.993 47 K CA 0.043 56.316 56.287 -0.023 0.000 0.787 47 K CB -1.563 30.927 32.500 -0.017 0.000 1.431 47 K HN -0.005 8.217 8.250 -0.047 0.000 0.451 48 P HA 0.196 4.720 4.420 0.051 -0.073 0.293 48 P C -1.489 175.910 177.300 0.166 0.000 1.304 48 P CA -0.600 62.542 63.100 0.072 0.000 0.767 48 P CB 1.025 32.787 31.700 0.104 0.000 1.247 49 F N 0.684 120.665 119.950 0.052 0.000 2.513 49 F HA 0.291 4.842 4.527 0.040 0.000 0.358 49 F C -2.284 173.554 175.800 0.064 0.000 1.118 49 F CA -0.843 57.186 58.000 0.049 0.000 1.037 49 F CB 2.008 41.030 39.000 0.036 0.000 1.276 49 F HN -0.126 8.348 8.300 0.289 0.000 0.446 50 L N 8.642 129.592 121.223 -0.454 0.000 2.255 50 L HA 0.237 4.449 4.340 -0.213 0.000 0.289 50 L C 0.218 176.732 176.870 -0.593 0.000 1.046 50 L CA -1.038 53.589 54.840 -0.355 0.000 0.816 50 L CB 0.684 42.668 42.059 -0.126 0.000 1.197 50 L HN 0.434 8.450 8.230 -0.358 0.000 0.427 51 K N 5.380 125.486 120.400 -0.489 0.000 2.144 51 K HA -0.322 3.694 4.320 -0.507 0.000 0.209 51 K C -0.523 176.038 176.600 -0.065 0.000 1.047 51 K CA 1.983 58.109 56.287 -0.267 0.000 0.927 51 K CB 0.322 32.838 32.500 0.026 0.000 0.716 51 K HN 0.442 8.389 8.250 -0.336 0.101 0.454 52 S N -7.668 108.073 115.700 0.068 0.000 2.688 52 S HA -0.002 4.447 4.470 -0.034 0.000 0.269 52 S C 0.213 174.824 174.600 0.018 0.000 1.060 52 S CA -0.766 57.452 58.200 0.029 0.000 0.844 52 S CB 0.998 64.219 63.200 0.035 0.000 1.095 52 S HN -0.495 7.901 8.310 0.167 0.015 0.466 53 G N 0.901 109.676 108.800 -0.042 0.000 2.537 53 G HA2 -0.179 3.758 3.960 -0.039 0.000 0.220 53 G HA3 -0.179 3.743 3.960 -0.064 0.000 0.220 53 G C -0.362 174.456 174.900 -0.137 0.000 1.111 53 G CA 1.918 46.980 45.100 -0.064 0.000 0.748 53 G HN 0.402 8.667 8.290 -0.043 0.000 0.564 54 A N -1.720 120.942 122.820 -0.262 0.000 2.239 54 A HA 0.113 4.213 4.320 -0.366 0.000 0.209 54 A C -1.469 175.634 177.584 -0.802 0.000 1.171 54 A CA 0.797 52.511 52.037 -0.538 0.000 0.768 54 A CB 0.190 18.772 19.000 -0.696 0.000 0.790 54 A HN -0.256 7.691 8.150 -0.207 0.079 0.478 55 F N -4.203 115.696 119.950 -0.085 0.000 2.603 55 F HA 0.823 5.492 4.527 -0.128 -0.219 0.317 55 F C -1.348 174.386 175.800 -0.110 0.000 1.066 55 F CA -1.788 56.145 58.000 -0.113 0.000 0.941 55 F CB 4.736 43.664 39.000 -0.118 0.000 1.291 55 F HN -0.574 7.581 8.300 -0.085 0.094 0.472 56 E N -0.886 119.358 120.200 0.072 0.000 2.313 56 E HA 0.277 4.641 4.350 0.024 0.000 0.280 56 E C -1.543 175.032 176.600 -0.042 0.000 0.898 56 E CA -1.251 55.152 56.400 0.005 0.000 0.803 56 E CB 4.304 33.993 29.700 -0.019 0.000 1.286 56 E HN 0.006 8.411 8.360 0.075 0.000 0.401 57 I N 6.892 127.447 120.570 -0.026 0.000 2.471 57 I HA 0.025 4.337 4.170 -0.119 -0.213 0.294 57 I C -0.577 175.524 176.117 -0.026 0.000 1.123 57 I CA 0.011 61.288 61.300 -0.038 0.000 1.336 57 I CB 0.202 38.228 38.000 0.045 0.000 1.430 57 I HN 0.327 8.545 8.210 0.013 0.000 0.533 58 L N 8.577 129.779 121.223 -0.035 0.000 2.473 58 L HA -0.233 4.092 4.340 -0.024 0.000 0.280 58 L C 1.291 178.149 176.870 -0.020 0.000 1.266 58 L CA 0.801 55.630 54.840 -0.019 0.000 0.824 58 L CB 0.699 42.754 42.059 -0.007 0.000 1.091 58 L HN -0.276 7.827 8.230 -0.066 0.087 0.534 59 A N -0.301 122.503 122.820 -0.027 0.000 2.015 59 A HA -0.123 4.156 4.320 -0.067 0.000 0.219 59 A C -0.746 176.805 177.584 -0.055 0.000 1.163 59 A CA 2.520 54.529 52.037 -0.048 0.000 0.646 59 A CB 0.101 19.079 19.000 -0.037 0.000 0.806 59 A HN 0.305 8.443 8.150 -0.021 0.000 0.448 60 N N -4.976 113.713 118.700 -0.019 0.000 2.378 60 N HA -0.134 4.545 4.740 -0.102 0.000 0.243 60 N C 0.489 176.075 175.510 0.127 0.000 1.137 60 N CA -0.771 52.262 53.050 -0.029 0.000 0.862 60 N CB -0.472 37.994 38.487 -0.035 0.000 1.116 60 N HN -0.518 7.829 8.380 -0.001 0.033 0.499 61 G N -0.234 108.662 108.800 0.160 0.000 2.283 61 G HA2 -0.499 3.590 3.960 0.216 0.000 0.280 61 G HA3 -0.499 3.826 3.960 0.608 0.000 0.280 61 G C -1.348 173.891 174.900 0.566 0.000 1.029 61 G CA 1.087 46.416 45.100 0.382 0.000 0.840 61 G HN -0.513 7.693 8.290 0.027 0.100 0.505 62 D N -2.005 118.596 120.400 0.334 0.000 2.437 62 D HA 0.132 5.152 4.640 0.633 0.000 0.259 62 D C -1.575 174.635 176.300 -0.150 0.000 1.118 62 D CA -0.022 54.145 54.000 0.277 0.000 1.017 62 D CB 2.875 43.762 40.800 0.145 0.000 1.120 62 D HN -0.645 7.813 8.370 0.189 0.025 0.541 63 L N 0.018 120.907 121.223 -0.558 0.000 2.298 63 L HA 0.249 4.159 4.340 -0.717 0.000 0.284 63 L C -1.991 174.661 176.870 -0.364 0.000 1.013 63 L CA -0.636 53.714 54.840 -0.817 0.000 0.824 63 L CB 2.177 43.304 42.059 -1.554 0.000 1.221 63 L HN -0.237 7.758 8.230 -0.391 0.000 0.418 64 K N 8.113 128.392 120.400 -0.202 0.000 2.316 64 K HA 0.421 4.802 4.320 -0.130 -0.139 0.267 64 K C -0.979 175.584 176.600 -0.062 0.000 1.025 64 K CA -1.933 54.284 56.287 -0.116 0.000 0.896 64 K CB 1.030 33.478 32.500 -0.088 0.000 1.124 64 K HN 0.246 8.282 8.250 -0.192 0.099 0.451 65 I N 6.208 126.728 120.570 -0.084 0.000 2.428 65 I HA 0.171 4.418 4.170 -0.138 -0.160 0.289 65 I C 0.077 176.075 176.117 -0.198 0.000 1.019 65 I CA -0.019 61.208 61.300 -0.122 0.000 1.351 65 I CB 0.519 38.472 38.000 -0.079 0.000 1.412 65 I HN 0.515 8.657 8.210 -0.115 0.000 0.513 66 K N 6.471 126.712 120.400 -0.264 0.000 2.067 66 K HA -0.187 4.028 4.320 -0.174 0.000 0.203 66 K C -0.330 176.158 176.600 -0.185 0.000 1.048 66 K CA 1.869 58.030 56.287 -0.210 0.000 0.954 66 K CB 0.693 33.066 32.500 -0.212 0.000 0.737 66 K HN 0.296 8.313 8.250 -0.389 0.000 0.444 67 N N -1.693 116.890 118.700 -0.195 0.000 2.533 67 N HA 0.175 4.964 4.740 -0.104 -0.112 0.289 67 N C -1.481 173.969 175.510 -0.100 0.000 1.103 67 N CA -0.429 52.546 53.050 -0.125 0.000 0.877 67 N CB 1.958 40.387 38.487 -0.097 0.000 1.419 67 N HN -0.316 7.907 8.380 -0.262 0.000 0.517 68 L N 5.149 126.344 121.223 -0.047 0.000 2.529 68 L HA -0.003 4.490 4.340 0.004 -0.150 0.287 68 L C 0.381 177.263 176.870 0.020 0.000 1.241 68 L CA 1.659 56.504 54.840 0.007 0.000 0.857 68 L CB 0.381 42.478 42.059 0.063 0.000 1.113 68 L HN 0.327 8.595 8.230 -0.045 -0.064 0.504 69 T N -1.808 112.773 114.554 0.045 0.000 2.792 69 T HA 0.182 4.555 4.350 0.038 0.000 0.303 69 T C 0.059 174.800 174.700 0.068 0.000 1.310 69 T CA -1.709 60.419 62.100 0.046 0.000 1.007 69 T CB 2.547 71.432 68.868 0.029 0.000 1.335 69 T HN -0.001 8.412 8.240 0.069 -0.131 0.504 70 R N 0.311 120.845 120.500 0.056 0.000 2.094 70 R HA -0.372 4.001 4.340 0.056 0.000 0.239 70 R C 2.019 178.360 176.300 0.069 0.000 1.137 70 R CA 3.974 60.108 56.100 0.056 0.000 0.943 70 R CB -1.110 29.215 30.300 0.042 0.000 0.850 70 R HN 0.584 8.881 8.270 0.045 0.000 0.433 71 D N -3.181 117.263 120.400 0.073 0.000 2.265 71 D HA -0.235 4.438 4.640 0.054 0.000 0.208 71 D C 0.365 176.740 176.300 0.125 0.000 0.977 71 D CA 2.669 56.718 54.000 0.081 0.000 0.871 71 D CB -0.551 40.303 40.800 0.089 0.000 0.925 71 D HN 0.329 8.738 8.370 0.065 0.000 0.485 72 D N -2.934 117.572 120.400 0.176 0.000 2.347 72 D HA 0.002 4.892 4.640 0.417 0.000 0.213 72 D C 0.571 177.049 176.300 0.297 0.000 0.985 72 D CA 0.974 55.155 54.000 0.301 0.000 0.879 72 D CB 0.085 41.042 40.800 0.261 0.000 0.919 72 D HN -0.354 7.918 8.370 0.140 0.181 0.526 73 S N 0.766 116.566 115.700 0.166 0.000 2.448 73 S HA 0.095 4.843 4.470 0.138 -0.195 0.279 73 S C -0.694 173.967 174.600 0.103 0.000 1.195 73 S CA 0.973 59.247 58.200 0.123 0.000 1.051 73 S CB 0.060 63.300 63.200 0.066 0.000 0.948 73 S HN -0.268 7.936 8.310 0.126 0.181 0.493 74 G N 4.183 113.063 108.800 0.133 0.000 2.345 74 G HA2 -0.118 3.859 3.960 0.029 0.000 0.285 74 G HA3 -0.118 3.850 3.960 0.014 0.000 0.285 74 G C -2.921 172.060 174.900 0.136 0.000 1.297 74 G CA 0.012 45.154 45.100 0.069 0.000 0.875 74 G HN 0.177 8.573 8.290 0.177 0.000 0.506 75 T N 2.572 117.157 114.554 0.051 0.000 2.771 75 T HA 0.749 5.408 4.350 0.158 -0.214 0.291 75 T C -0.536 174.203 174.700 0.066 0.000 0.954 75 T CA -0.036 62.118 62.100 0.090 0.000 1.045 75 T CB 0.387 69.267 68.868 0.020 0.000 0.917 75 T HN -0.069 8.165 8.240 -0.011 0.000 0.484 76 Y N 5.856 126.175 120.300 0.031 0.000 2.387 76 Y HA 0.010 4.598 4.550 0.062 0.000 0.330 76 Y C -1.270 174.631 175.900 0.001 0.000 1.133 76 Y CA -0.510 57.630 58.100 0.067 0.000 1.152 76 Y CB 2.658 41.228 38.460 0.184 0.000 1.215 76 Y HN 0.873 9.404 8.280 0.418 0.000 0.466 77 N N 1.058 119.806 118.700 0.079 0.000 2.346 77 N HA 0.582 5.463 4.740 -0.080 -0.189 0.289 77 N C -1.921 173.465 175.510 -0.207 0.000 1.027 77 N CA -0.457 52.552 53.050 -0.067 0.000 0.864 77 N CB 3.890 42.334 38.487 -0.072 0.000 1.370 77 N HN 0.514 8.948 8.380 0.090 0.000 0.481 78 V N 3.272 122.952 119.914 -0.389 0.000 2.459 78 V HA 0.862 4.817 4.120 -0.664 -0.233 0.295 78 V C -0.478 175.326 176.094 -0.484 0.000 1.029 78 V CA -1.994 59.918 62.300 -0.647 0.000 0.874 78 V CB 1.459 32.638 31.823 -1.073 0.000 0.985 78 V HN 0.732 8.726 8.190 -0.326 0.000 0.438 79 T N 7.753 122.045 114.554 -0.436 0.000 2.977 79 T HA 0.320 4.505 4.350 -0.474 -0.120 0.346 79 T C -0.437 173.916 174.700 -0.577 0.000 1.140 79 T CA -0.623 61.203 62.100 -0.458 0.000 1.040 79 T CB 0.402 69.103 68.868 -0.280 0.000 1.046 79 T HN 0.329 8.322 8.240 -0.411 0.000 0.494 80 V N 7.013 126.568 119.914 -0.598 0.000 2.461 80 V HA 0.173 4.269 4.120 -0.282 -0.145 0.275 80 V C -1.352 174.464 176.094 -0.464 0.000 1.047 80 V CA -0.344 61.699 62.300 -0.429 0.000 0.955 80 V CB 0.199 31.801 31.823 -0.367 0.000 0.988 80 V HN 0.975 8.726 8.190 -0.559 0.104 0.471 81 Y N 6.409 126.707 120.300 -0.003 0.000 2.509 81 Y HA 0.668 5.379 4.550 0.005 -0.159 0.341 81 Y C 0.118 176.051 175.900 0.055 0.000 1.038 81 Y CA -1.968 56.143 58.100 0.018 0.000 1.089 81 Y CB 3.723 42.190 38.460 0.012 0.000 1.241 81 Y HN 0.972 9.236 8.280 0.142 0.101 0.468 82 S N 0.614 116.441 115.700 0.212 0.000 2.686 82 S HA 0.734 5.462 4.470 0.139 -0.175 0.270 82 S C 2.298 176.975 174.600 0.129 0.000 1.194 82 S CA -1.353 56.933 58.200 0.143 0.000 0.990 82 S CB 1.380 64.640 63.200 0.100 0.000 1.029 82 S HN 0.472 8.920 8.310 0.231 0.000 0.560 83 T N -0.497 114.115 114.554 0.097 0.000 2.881 83 T HA -0.304 4.288 4.350 0.081 -0.194 0.270 83 T C 0.807 175.540 174.700 0.054 0.000 1.068 83 T CA 3.220 65.365 62.100 0.075 0.000 1.131 83 T CB -0.132 68.773 68.868 0.062 0.000 0.871 83 T HN 0.159 8.453 8.240 0.090 0.000 0.479 84 N N -1.397 117.335 118.700 0.054 0.000 2.521 84 N HA 0.021 4.777 4.740 0.028 0.000 0.188 84 N C 0.746 176.277 175.510 0.034 0.000 1.146 84 N CA 0.610 53.684 53.050 0.039 0.000 0.893 84 N CB 0.049 38.558 38.487 0.038 0.000 0.975 84 N HN -0.194 8.196 8.380 0.064 0.028 0.451 85 G N -0.632 108.198 108.800 0.050 0.000 2.149 85 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.235 85 G HA3 -0.288 3.659 3.960 -0.023 0.000 0.235 85 G C -0.901 174.040 174.900 0.068 0.000 1.018 85 G CA 0.713 45.824 45.100 0.018 0.000 0.728 85 G HN -0.093 8.036 8.290 0.073 0.204 0.508 86 T N -0.695 113.947 114.554 0.147 0.000 2.948 86 T HA 0.185 4.630 4.350 0.158 0.000 0.285 86 T C -1.017 173.859 174.700 0.293 0.000 1.019 86 T CA -2.321 59.885 62.100 0.176 0.000 1.013 86 T CB 1.489 70.413 68.868 0.094 0.000 1.117 86 T HN -0.702 7.619 8.240 0.136 0.000 0.533 87 R N 2.071 122.684 120.500 0.188 0.000 2.347 87 R HA -0.080 4.125 4.340 -0.225 0.000 0.304 87 R C -0.589 175.666 176.300 -0.075 0.000 1.072 87 R CA 0.456 56.542 56.100 -0.023 0.000 0.980 87 R CB -0.176 30.099 30.300 -0.042 0.000 0.986 87 R HN 0.368 8.726 8.270 0.146 0.000 0.448 88 I N 1.921 122.391 120.570 -0.167 0.000 3.098 88 I HA -0.036 4.113 4.170 -0.035 0.000 0.241 88 I C -0.090 175.959 176.117 -0.113 0.000 1.081 88 I CA -0.299 60.949 61.300 -0.086 0.000 1.487 88 I CB 1.459 39.442 38.000 -0.028 0.000 1.366 88 I HN 0.802 8.710 8.210 -0.338 0.099 0.463 89 L N -0.162 120.948 121.223 -0.188 0.000 2.438 89 L HA 0.281 4.541 4.340 -0.132 0.000 0.270 89 L C -2.596 174.106 176.870 -0.281 0.000 0.972 89 L CA -0.518 54.213 54.840 -0.181 0.000 0.831 89 L CB 3.222 45.212 42.059 -0.114 0.000 1.273 89 L HN -0.592 7.482 8.230 -0.260 0.000 0.405 90 N N 5.906 124.473 118.700 -0.222 0.000 2.518 90 N HA 0.623 5.422 4.740 -0.299 -0.239 0.254 90 N C -1.088 174.312 175.510 -0.183 0.000 0.979 90 N CA -0.755 52.157 53.050 -0.230 0.000 0.930 90 N CB 1.175 39.553 38.487 -0.182 0.000 1.152 90 N HN 0.339 8.620 8.380 -0.165 0.000 0.505 91 K N 5.100 125.368 120.400 -0.221 0.000 2.295 91 K HA 0.421 4.671 4.320 -0.117 0.000 0.239 91 K C -2.127 174.390 176.600 -0.139 0.000 0.991 91 K CA -2.240 53.948 56.287 -0.164 0.000 0.845 91 K CB 4.033 36.428 32.500 -0.175 0.000 1.197 91 K HN 0.372 8.443 8.250 -0.299 0.000 0.441 92 A N 1.121 123.895 122.820 -0.077 0.000 2.402 92 A HA 0.839 5.376 4.320 -0.028 -0.234 0.291 92 A C -2.256 175.330 177.584 0.004 0.000 1.051 92 A CA -1.109 50.908 52.037 -0.033 0.000 0.716 92 A CB 2.335 21.317 19.000 -0.030 0.000 1.223 92 A HN 0.200 8.312 8.150 -0.064 0.000 0.425 93 L N 0.502 121.756 121.223 0.052 0.000 2.323 93 L HA 0.336 4.692 4.340 0.027 0.000 0.265 93 L C -1.324 175.594 176.870 0.079 0.000 1.012 93 L CA -1.069 53.805 54.840 0.057 0.000 0.820 93 L CB 3.176 45.274 42.059 0.065 0.000 1.334 93 L HN 0.461 8.746 8.230 0.092 0.000 0.427 94 D N 1.264 121.677 120.400 0.022 0.000 2.392 94 D HA 0.299 4.967 4.640 0.048 0.000 0.228 94 D C -1.634 174.632 176.300 -0.057 0.000 1.074 94 D CA 0.079 54.075 54.000 -0.007 0.000 0.838 94 D CB 0.869 41.630 40.800 -0.065 0.000 1.067 94 D HN 0.550 8.787 8.370 -0.002 0.132 0.511 95 L N 3.827 125.059 121.223 0.015 0.000 2.287 95 L HA 0.261 4.535 4.340 -0.109 0.000 0.280 95 L C -1.889 174.942 176.870 -0.066 0.000 1.055 95 L CA -0.882 53.934 54.840 -0.040 0.000 0.863 95 L CB 0.844 42.889 42.059 -0.024 0.000 1.245 95 L HN 0.913 9.121 8.230 0.132 0.102 0.432 96 R N 5.500 125.865 120.500 -0.226 0.000 2.221 96 R HA 0.310 4.567 4.340 -0.138 0.000 0.327 96 R C -1.229 175.019 176.300 -0.087 0.000 1.033 96 R CA -3.087 52.867 56.100 -0.243 0.000 0.887 96 R CB -0.185 29.751 30.300 -0.607 0.000 1.057 96 R HN 0.475 8.543 8.270 -0.337 0.000 0.455 97 I N 4.109 124.682 120.570 0.006 0.000 2.330 97 I HA 0.162 4.514 4.170 0.093 -0.126 0.289 97 I C -0.630 175.542 176.117 0.093 0.000 1.001 97 I CA -2.886 58.456 61.300 0.071 0.000 1.193 97 I CB -0.936 37.110 38.000 0.077 0.000 1.345 97 I HN -0.009 8.202 8.210 0.002 0.000 0.461 98 L N 8.560 129.861 121.223 0.131 0.000 2.418 98 L HA 0.001 4.422 4.340 0.134 0.000 0.274 98 L C -0.718 176.203 176.870 0.084 0.000 1.135 98 L CA 0.292 55.208 54.840 0.127 0.000 0.870 98 L CB 0.252 42.398 42.059 0.145 0.000 1.154 98 L HN 0.897 9.104 8.230 0.151 0.113 0.462 99 E N 0.000 120.242 120.200 0.070 0.000 2.725 99 E HA 0.000 4.381 4.350 0.052 0.000 0.291 99 E CA 0.000 56.431 56.400 0.052 0.000 0.976 99 E CB 0.000 29.728 29.700 0.047 0.000 0.812 99 E HN 0.000 8.406 8.360 0.076 0.000 0.440