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 2eed_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSSD ASKVTSKGAG LSKAFVGQKS SFLVDCSKAG SNMLLIGVHG DATA SEQUENCE PTTPCEEVSM KHVGNQQYNV TYVVKERGDY VLAVKWGEEH IPGSPFHVTV DATA SEQUENCE P 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.103 45.100 0.006 0.000 0.502 2 S N 2.453 118.155 115.700 0.003 0.000 2.387 2 S HA 0.110 4.580 4.470 0.001 0.000 0.221 2 S C 0.877 175.478 174.600 0.001 0.000 1.041 2 S CA 0.319 58.520 58.200 0.002 0.000 0.959 2 S CB 0.521 63.722 63.200 0.002 0.000 0.843 2 S HN 0.074 8.387 8.310 0.004 0.000 0.488 3 S N 1.850 117.551 115.700 0.002 0.000 2.532 3 S HA 0.267 4.737 4.470 -0.000 0.000 0.301 3 S C -0.214 174.388 174.600 0.003 0.000 1.083 3 S CA -0.437 57.764 58.200 0.001 0.000 1.025 3 S CB 1.369 64.570 63.200 0.002 0.000 1.056 3 S HN -0.492 7.820 8.310 0.003 0.000 0.494 4 G N 2.322 111.123 108.800 0.002 0.000 2.639 4 G HA2 0.209 4.172 3.960 0.006 0.000 0.201 4 G HA3 0.209 4.170 3.960 0.002 0.000 0.201 4 G C -0.626 174.276 174.900 0.004 0.000 1.260 4 G CA 0.198 45.300 45.100 0.003 0.000 0.749 4 G HN 0.389 8.679 8.290 -0.000 0.000 0.611 5 S N -0.172 115.528 115.700 0.001 0.000 3.350 5 S HA -0.268 4.202 4.470 0.000 0.000 0.386 5 S C -0.543 174.061 174.600 0.006 0.000 0.994 5 S CA 0.932 59.134 58.200 0.002 0.000 1.164 5 S CB -0.691 62.511 63.200 0.002 0.000 0.898 5 S HN -0.241 8.068 8.310 -0.001 0.000 0.468 6 S N -0.370 115.335 115.700 0.008 0.000 2.542 6 S HA 0.020 4.499 4.470 0.015 0.000 0.276 6 S C -0.962 173.649 174.600 0.018 0.000 1.148 6 S CA 0.176 58.384 58.200 0.014 0.000 0.886 6 S CB 1.573 64.782 63.200 0.015 0.000 1.109 6 S HN -0.473 7.822 8.310 0.006 0.019 0.458 7 G N 1.739 110.555 108.800 0.026 0.000 2.919 7 G HA2 -0.182 3.805 3.960 0.045 0.000 0.225 7 G HA3 -0.182 3.800 3.960 0.036 0.000 0.225 7 G C -1.713 173.212 174.900 0.041 0.000 1.117 7 G CA -0.265 44.857 45.100 0.037 0.000 1.033 7 G HN 0.119 8.425 8.290 0.026 0.000 0.532 8 S N -0.223 115.503 115.700 0.043 0.000 2.516 8 S HA -0.079 4.409 4.470 0.029 0.000 0.282 8 S C 0.052 174.702 174.600 0.084 0.000 1.286 8 S CA 0.116 58.344 58.200 0.047 0.000 1.066 8 S CB 0.805 64.031 63.200 0.043 0.000 0.884 8 S HN -0.109 8.225 8.310 0.040 0.000 0.491 9 S N 6.835 122.587 115.700 0.087 0.000 2.475 9 S HA 0.086 4.851 4.470 0.260 -0.139 0.281 9 S C -1.067 173.685 174.600 0.252 0.000 1.198 9 S CA 0.368 58.687 58.200 0.197 0.000 1.063 9 S CB 1.544 64.795 63.200 0.085 0.000 0.972 9 S HN 0.133 8.465 8.310 0.036 0.000 0.486 10 D N 5.935 126.541 120.400 0.344 0.000 2.248 10 D HA 0.250 5.153 4.640 0.231 -0.125 0.246 10 D C -0.614 175.896 176.300 0.350 0.000 1.027 10 D CA -0.560 53.603 54.000 0.272 0.000 0.853 10 D CB 2.659 43.548 40.800 0.147 0.000 1.243 10 D HN 0.145 8.630 8.370 0.357 0.100 0.462 11 A N 3.915 126.924 122.820 0.317 0.000 1.924 11 A HA -0.099 4.337 4.320 0.194 0.000 0.211 11 A C 1.100 178.725 177.584 0.068 0.000 1.198 11 A CA 2.366 54.553 52.037 0.249 0.000 0.657 11 A CB 0.329 19.515 19.000 0.309 0.000 0.852 11 A HN 0.452 8.754 8.150 0.253 0.000 0.454 12 S N -2.490 113.258 115.700 0.080 0.000 2.441 12 S HA -0.348 4.149 4.470 0.046 0.000 0.242 12 S C 0.923 175.531 174.600 0.013 0.000 1.018 12 S CA 2.858 61.085 58.200 0.045 0.000 0.988 12 S CB -0.476 62.751 63.200 0.045 0.000 0.778 12 S HN 0.424 8.798 8.310 0.107 0.000 0.498 13 K N -2.445 117.951 120.400 -0.006 0.000 2.076 13 K HA -0.043 4.267 4.320 -0.016 0.000 0.204 13 K C 0.121 176.663 176.600 -0.097 0.000 1.051 13 K CA -0.013 56.251 56.287 -0.038 0.000 0.949 13 K CB 0.124 32.607 32.500 -0.028 0.000 0.726 13 K HN -0.051 8.150 8.250 0.014 0.057 0.443 14 V N 0.786 120.580 119.914 -0.201 0.000 2.539 14 V HA -0.252 3.857 4.120 -0.311 -0.176 0.300 14 V C 0.584 176.612 176.094 -0.110 0.000 1.019 14 V CA 1.597 63.732 62.300 -0.275 0.000 1.160 14 V CB -0.598 30.944 31.823 -0.470 0.000 0.901 14 V HN -0.426 7.539 8.190 -0.221 0.092 0.481 15 T N 4.324 118.831 114.554 -0.078 0.000 2.918 15 T HA 0.336 4.692 4.350 0.009 0.000 0.286 15 T C -0.945 173.755 174.700 -0.000 0.000 1.026 15 T CA -1.776 60.315 62.100 -0.016 0.000 1.031 15 T CB 2.461 71.325 68.868 -0.007 0.000 1.046 15 T HN -0.006 8.173 8.240 -0.102 0.000 0.479 16 S N 1.548 117.255 115.700 0.012 0.000 2.541 16 S HA 0.847 5.534 4.470 0.041 -0.193 0.280 16 S C -1.178 173.411 174.600 -0.018 0.000 1.112 16 S CA -1.900 56.300 58.200 -0.000 0.000 0.925 16 S CB 3.158 66.311 63.200 -0.077 0.000 1.067 16 S HN -0.007 8.320 8.310 0.028 0.000 0.479 17 K N 1.347 121.753 120.400 0.011 0.000 2.482 17 K HA 0.501 4.809 4.320 -0.020 0.000 0.257 17 K C -1.475 175.140 176.600 0.025 0.000 0.969 17 K CA -1.282 55.007 56.287 0.003 0.000 0.842 17 K CB 3.338 35.846 32.500 0.013 0.000 1.359 17 K HN 0.341 8.624 8.250 0.054 0.000 0.441 18 G N -1.083 107.722 108.800 0.008 0.000 2.347 18 G HA2 -0.141 3.828 3.960 0.015 0.000 0.341 18 G HA3 -0.141 3.857 3.960 0.063 0.000 0.341 18 G C -1.154 173.750 174.900 0.007 0.000 1.287 18 G CA -0.357 44.757 45.100 0.023 0.000 0.984 18 G HN -0.210 8.079 8.290 -0.003 0.000 0.526 19 A N 0.388 123.220 122.820 0.019 0.000 1.871 19 A HA 0.253 4.590 4.320 0.028 0.000 0.211 19 A C 1.924 179.532 177.584 0.040 0.000 1.207 19 A CA 1.521 53.577 52.037 0.031 0.000 0.620 19 A CB 0.486 19.510 19.000 0.039 0.000 0.860 19 A HN 0.556 8.718 8.150 0.020 0.000 0.450 20 G N -0.760 108.072 108.800 0.054 0.000 2.596 20 G HA2 -0.403 3.701 3.960 0.112 0.000 0.223 20 G HA3 -0.403 3.630 3.960 0.122 0.000 0.223 20 G C 0.796 175.726 174.900 0.050 0.000 1.120 20 G CA 2.204 47.362 45.100 0.097 0.000 0.752 20 G HN 0.253 8.567 8.290 0.041 0.000 0.596 21 L N -1.942 119.211 121.223 -0.117 0.000 2.056 21 L HA -0.205 3.857 4.340 -0.464 0.000 0.207 21 L C 0.912 177.679 176.870 -0.172 0.000 1.078 21 L CA 2.205 56.828 54.840 -0.363 0.000 0.749 21 L CB -0.187 41.510 42.059 -0.603 0.000 0.901 21 L HN -0.370 7.795 8.230 -0.072 0.022 0.433 22 S N -3.258 112.402 115.700 -0.066 0.000 2.341 22 S HA -0.045 4.445 4.470 0.032 0.000 0.216 22 S C -0.555 174.039 174.600 -0.009 0.000 1.034 22 S CA 2.059 60.258 58.200 -0.001 0.000 0.964 22 S CB 1.087 64.296 63.200 0.015 0.000 0.882 22 S HN -0.015 8.158 8.310 -0.060 0.101 0.469 23 K N -3.989 116.426 120.400 0.024 0.000 2.556 23 K HA 0.221 4.518 4.320 -0.038 0.000 0.274 23 K C -2.540 174.117 176.600 0.096 0.000 0.966 23 K CA -0.966 55.327 56.287 0.010 0.000 0.865 23 K CB 3.320 35.810 32.500 -0.016 0.000 1.444 23 K HN -0.134 8.039 8.250 0.048 0.106 0.433 24 A N -1.025 121.805 122.820 0.015 0.000 2.486 24 A HA 0.572 5.075 4.320 0.306 0.000 0.289 24 A C -2.444 175.141 177.584 0.000 0.000 1.176 24 A CA -1.855 50.264 52.037 0.136 0.000 0.757 24 A CB 3.597 22.653 19.000 0.093 0.000 1.337 24 A HN -0.240 7.846 8.150 -0.107 0.000 0.423 25 F N -2.982 116.952 119.950 -0.027 0.000 2.561 25 F HA 0.252 4.777 4.527 -0.004 0.000 0.313 25 F C -0.730 175.064 175.800 -0.011 0.000 1.126 25 F CA -1.373 56.618 58.000 -0.014 0.000 0.918 25 F CB 3.502 42.494 39.000 -0.013 0.000 1.199 25 F HN 0.288 8.795 8.300 0.346 0.000 0.444 26 V N 2.791 122.779 119.914 0.124 0.000 2.681 26 V HA -0.502 3.661 4.120 0.071 0.000 0.306 26 V C 1.621 177.776 176.094 0.102 0.000 1.077 26 V CA 2.903 65.260 62.300 0.094 0.000 1.224 26 V CB -0.369 31.503 31.823 0.081 0.000 0.879 26 V HN 0.464 8.697 8.190 0.071 0.000 0.494 27 G N 7.284 116.130 108.800 0.077 0.000 2.640 27 G HA2 -0.461 3.529 3.960 0.050 0.000 0.226 27 G HA3 -0.461 3.532 3.960 0.056 0.000 0.226 27 G C -0.890 174.035 174.900 0.042 0.000 1.222 27 G CA 0.258 45.393 45.100 0.057 0.000 0.729 27 G HN 0.167 8.502 8.290 0.074 0.000 0.516 28 Q N 2.019 121.853 119.800 0.056 0.000 2.300 28 Q HA -0.151 4.184 4.340 -0.010 0.000 0.280 28 Q C -0.079 175.914 176.000 -0.012 0.000 1.033 28 Q CA -0.246 55.567 55.803 0.016 0.000 0.903 28 Q CB 0.498 29.249 28.738 0.020 0.000 1.195 28 Q HN -0.451 7.778 8.270 0.097 0.099 0.386 29 K N 5.182 125.550 120.400 -0.052 0.000 2.315 29 K HA -0.023 4.237 4.320 -0.101 0.000 0.291 29 K C -0.384 176.115 176.600 -0.168 0.000 1.074 29 K CA -0.062 56.164 56.287 -0.102 0.000 0.936 29 K CB 0.168 32.615 32.500 -0.087 0.000 1.049 29 K HN 0.096 8.316 8.250 -0.050 0.000 0.471 30 S N 7.102 122.626 115.700 -0.292 0.000 2.489 30 S HA 0.102 4.461 4.470 -0.185 0.000 0.277 30 S C -1.205 173.140 174.600 -0.425 0.000 1.230 30 S CA -0.007 57.987 58.200 -0.344 0.000 1.053 30 S CB 0.956 63.915 63.200 -0.402 0.000 0.955 30 S HN 0.030 8.136 8.310 -0.339 0.000 0.488 31 S N 3.531 119.100 115.700 -0.217 0.000 2.568 31 S HA 0.643 5.052 4.470 -0.356 -0.152 0.293 31 S C -1.521 173.053 174.600 -0.043 0.000 1.089 31 S CA -1.378 56.689 58.200 -0.221 0.000 0.945 31 S CB 2.888 65.968 63.200 -0.201 0.000 1.077 31 S HN 0.124 8.348 8.310 -0.143 0.000 0.485 32 F N -3.336 116.562 119.950 -0.087 0.000 2.628 32 F HA 0.502 5.071 4.527 -0.068 -0.083 0.309 32 F C -2.851 172.934 175.800 -0.025 0.000 1.108 32 F CA -1.348 56.615 58.000 -0.062 0.000 0.971 32 F CB 2.674 41.632 39.000 -0.071 0.000 1.279 32 F HN -0.090 7.785 8.300 -0.708 0.000 0.441 33 L N 1.135 122.447 121.223 0.147 0.000 2.322 33 L HA 0.634 5.164 4.340 0.038 -0.167 0.279 33 L C -1.571 175.408 176.870 0.182 0.000 1.036 33 L CA -2.046 52.853 54.840 0.098 0.000 0.807 33 L CB 3.512 45.593 42.059 0.037 0.000 1.226 33 L HN -0.182 8.142 8.230 0.157 0.000 0.433 34 V N 4.063 124.090 119.914 0.188 0.000 2.376 34 V HA 0.384 4.747 4.120 0.115 -0.174 0.287 34 V C -1.502 174.670 176.094 0.130 0.000 1.015 34 V CA -1.387 61.010 62.300 0.161 0.000 0.834 34 V CB 1.837 33.773 31.823 0.189 0.000 1.001 34 V HN -0.221 8.081 8.190 0.188 0.000 0.428 35 D N 7.359 127.785 120.400 0.043 0.000 2.312 35 D HA 0.280 5.146 4.640 0.053 -0.194 0.252 35 D C -0.737 175.520 176.300 -0.072 0.000 1.150 35 D CA -0.136 53.872 54.000 0.014 0.000 0.870 35 D CB 1.696 42.494 40.800 -0.004 0.000 1.153 35 D HN 0.354 8.740 8.370 0.027 0.000 0.457 36 C N 6.094 125.364 119.300 -0.050 0.000 3.101 36 C HA 0.214 4.469 4.460 -0.342 0.000 0.253 36 C C -0.073 174.889 174.990 -0.048 0.000 1.754 36 C CA -1.041 57.853 59.018 -0.207 0.000 1.756 36 C CB 1.125 28.627 27.740 -0.397 0.000 3.227 36 C HN 0.440 8.699 8.230 0.048 0.000 0.483 37 S N 3.759 119.455 115.700 -0.006 0.000 2.356 37 S HA -0.244 4.261 4.470 0.057 0.000 0.223 37 S C 0.562 175.178 174.600 0.028 0.000 1.032 37 S CA 3.174 61.390 58.200 0.028 0.000 1.005 37 S CB 0.161 63.371 63.200 0.018 0.000 0.867 37 S HN 0.197 8.881 8.310 -0.017 -0.384 0.449 38 K N -2.569 117.832 120.400 0.001 0.000 2.699 38 K HA 0.198 4.540 4.320 0.036 0.000 0.210 38 K C -0.965 175.640 176.600 0.007 0.000 1.076 38 K CA -0.639 55.657 56.287 0.015 0.000 1.109 38 K CB -0.479 32.027 32.500 0.009 0.000 0.862 38 K HN -0.118 8.119 8.250 -0.021 0.000 0.470 39 A N -1.268 121.543 122.820 -0.015 0.000 1.909 39 A HA 0.155 4.460 4.320 -0.025 0.000 0.210 39 A C -1.121 176.604 177.584 0.234 0.000 1.273 39 A CA 0.831 52.848 52.037 -0.033 0.000 0.654 39 A CB 2.142 20.868 19.000 -0.457 0.000 0.945 39 A HN -0.675 7.283 8.150 -0.018 0.181 0.471 40 G N -4.333 104.691 108.800 0.373 0.000 2.321 40 G HA2 -0.045 4.071 3.960 0.260 0.000 0.298 40 G HA3 -0.045 4.213 3.960 0.497 0.000 0.298 40 G C -1.971 173.212 174.900 0.471 0.000 1.385 40 G CA 0.194 45.554 45.100 0.435 0.000 0.856 40 G HN -0.878 7.581 8.290 0.283 0.000 0.584 41 S N -0.758 115.082 115.700 0.234 0.000 2.667 41 S HA 0.026 4.624 4.470 0.214 0.000 0.251 41 S C -0.673 173.929 174.600 0.003 0.000 1.075 41 S CA -0.458 57.830 58.200 0.147 0.000 1.130 41 S CB -0.080 63.168 63.200 0.080 0.000 0.795 41 S HN -0.042 8.367 8.310 0.166 0.000 0.462 42 N N 1.083 119.680 118.700 -0.172 0.000 2.476 42 N HA 0.125 4.627 4.740 -0.396 0.000 0.287 42 N C -1.043 174.070 175.510 -0.660 0.000 1.262 42 N CA -0.710 51.947 53.050 -0.655 0.000 0.980 42 N CB 1.541 39.235 38.487 -1.322 0.000 1.163 42 N HN -0.618 7.701 8.380 0.083 0.111 0.592 43 M N -2.704 116.519 119.600 -0.629 0.000 2.423 43 M HA 0.230 4.596 4.480 -0.191 0.000 0.335 43 M C -1.502 174.602 176.300 -0.327 0.000 1.177 43 M CA -0.430 54.666 55.300 -0.340 0.000 1.038 43 M CB 1.417 33.894 32.600 -0.204 0.000 1.641 43 M HN -0.042 7.866 8.290 -0.637 0.000 0.455 44 L N 3.491 124.603 121.223 -0.185 0.000 2.307 44 L HA 0.251 4.654 4.340 0.104 0.000 0.284 44 L C -0.744 176.069 176.870 -0.094 0.000 1.023 44 L CA -0.722 54.042 54.840 -0.126 0.000 0.810 44 L CB 1.522 43.221 42.059 -0.601 0.000 1.231 44 L HN -0.046 8.053 8.230 -0.219 0.000 0.423 45 L N 1.335 122.548 121.223 -0.017 0.000 2.397 45 L HA 0.508 4.857 4.340 0.015 0.000 0.251 45 L C -2.159 174.737 176.870 0.044 0.000 1.064 45 L CA -2.290 52.554 54.840 0.007 0.000 0.859 45 L CB 2.804 44.854 42.059 -0.014 0.000 1.468 45 L HN -0.340 7.903 8.230 0.022 0.000 0.411 46 I N -2.396 118.209 120.570 0.058 0.000 2.828 46 I HA 0.348 4.561 4.170 0.072 0.000 0.302 46 I C -0.255 175.894 176.117 0.054 0.000 1.101 46 I CA -1.911 59.438 61.300 0.081 0.000 1.031 46 I CB 3.235 41.327 38.000 0.153 0.000 1.231 46 I HN 0.336 8.575 8.210 0.049 0.000 0.427 47 G N 2.579 111.411 108.800 0.053 0.000 4.855 47 G HA2 0.319 4.299 3.960 0.033 0.000 0.275 47 G HA3 0.319 4.307 3.960 0.046 0.000 0.275 47 G C -1.539 173.399 174.900 0.062 0.000 1.282 47 G CA -0.299 44.828 45.100 0.046 0.000 0.930 47 G HN 0.262 8.587 8.290 0.060 0.000 0.575 48 V N -1.490 118.456 119.914 0.054 0.000 2.613 48 V HA -0.405 3.749 4.120 0.057 0.000 0.289 48 V C -0.815 175.314 176.094 0.058 0.000 0.985 48 V CA 0.615 62.943 62.300 0.047 0.000 1.181 48 V CB -0.711 31.114 31.823 0.003 0.000 0.883 48 V HN -0.657 7.567 8.190 0.057 0.000 0.465 49 H N 8.913 127.997 119.070 0.023 0.000 2.629 49 H HA 0.070 4.636 4.556 0.016 0.000 0.357 49 H C 0.065 175.394 175.328 0.001 0.000 1.121 49 H CA 0.364 56.422 56.048 0.016 0.000 1.406 49 H CB 2.257 32.031 29.762 0.020 0.000 1.456 49 H HN -0.375 8.028 8.280 0.205 0.000 0.579 50 G N 2.635 111.470 108.800 0.057 0.000 4.829 50 G HA2 0.146 4.127 3.960 0.035 0.000 0.320 50 G HA3 0.146 4.102 3.960 -0.006 0.000 0.320 50 G C -1.462 173.499 174.900 0.101 0.000 1.445 50 G CA -2.032 43.099 45.100 0.051 0.000 1.151 50 G HN 0.257 8.413 8.290 -0.223 0.000 0.572 51 P HA -0.013 4.478 4.420 0.119 0.000 0.219 51 P C -0.056 177.223 177.300 -0.037 0.000 1.150 51 P CA 1.313 64.452 63.100 0.064 0.000 0.814 51 P CB 0.692 32.379 31.700 -0.022 0.000 0.787 52 T N -3.679 110.807 114.554 -0.113 0.000 3.138 52 T HA 0.022 4.317 4.350 -0.092 0.000 0.245 52 T C -1.176 173.448 174.700 -0.127 0.000 0.982 52 T CA 0.517 62.531 62.100 -0.143 0.000 1.134 52 T CB 0.975 69.704 68.868 -0.233 0.000 1.032 52 T HN 0.117 8.244 8.240 -0.148 0.024 0.442 53 T N -0.087 114.360 114.554 -0.177 0.000 2.993 53 T HA 0.330 4.659 4.350 -0.035 0.000 0.312 53 T C -2.490 172.207 174.700 -0.005 0.000 1.115 53 T CA -3.077 58.980 62.100 -0.072 0.000 1.027 53 T CB 1.709 70.558 68.868 -0.031 0.000 1.116 53 T HN -0.583 7.479 8.240 -0.296 0.000 0.464 54 P HA 0.200 4.649 4.420 0.049 0.000 0.273 54 P C -0.930 176.439 177.300 0.115 0.000 1.250 54 P CA -0.601 62.535 63.100 0.059 0.000 0.793 54 P CB 1.116 32.836 31.700 0.035 0.000 1.011 55 C N -0.797 118.561 119.300 0.097 0.000 2.365 55 C HA 0.104 4.648 4.460 0.140 0.000 0.349 55 C C 1.258 176.302 174.990 0.089 0.000 1.191 55 C CA -2.113 56.968 59.018 0.105 0.000 2.114 55 C CB 3.127 30.906 27.740 0.064 0.000 2.367 55 C HN 0.203 8.474 8.230 0.068 0.000 0.530 56 E N 3.158 123.418 120.200 0.100 0.000 2.051 56 E HA -0.225 4.166 4.350 0.068 0.000 0.192 56 E C -0.298 176.346 176.600 0.074 0.000 0.991 56 E CA 1.842 58.290 56.400 0.081 0.000 0.799 56 E CB 0.621 30.369 29.700 0.081 0.000 0.748 56 E HN 0.616 9.047 8.360 0.119 0.000 0.449 57 E N -5.627 114.630 120.200 0.094 0.000 2.429 57 E HA 0.146 4.538 4.350 0.070 0.000 0.277 57 E C -2.727 173.945 176.600 0.120 0.000 1.130 57 E CA -0.730 55.721 56.400 0.085 0.000 0.875 57 E CB 1.596 31.334 29.700 0.063 0.000 1.443 57 E HN -0.621 7.813 8.360 0.122 0.000 0.444 58 V N -0.262 119.711 119.914 0.099 0.000 2.498 58 V HA 0.268 4.645 4.120 0.173 -0.153 0.283 58 V C -1.347 174.791 176.094 0.073 0.000 1.015 58 V CA -0.307 62.065 62.300 0.121 0.000 0.867 58 V CB 2.405 34.303 31.823 0.124 0.000 1.025 58 V HN 0.201 8.436 8.190 0.074 0.000 0.441 59 S N 8.059 123.788 115.700 0.047 0.000 2.399 59 S HA 0.301 4.786 4.470 0.024 0.000 0.301 59 S C -0.988 173.609 174.600 -0.004 0.000 1.093 59 S CA -0.865 57.343 58.200 0.013 0.000 1.077 59 S CB 0.088 63.281 63.200 -0.012 0.000 0.980 59 S HN 0.785 9.127 8.310 0.052 0.000 0.494 60 M N 8.974 128.588 119.600 0.025 0.000 2.181 60 M HA 0.739 5.425 4.480 0.009 -0.200 0.323 60 M C -0.546 175.795 176.300 0.069 0.000 1.004 60 M CA -0.724 54.602 55.300 0.043 0.000 0.941 60 M CB 2.541 35.186 32.600 0.075 0.000 1.579 60 M HN 0.248 8.559 8.290 0.036 0.000 0.427 61 K N 2.318 122.764 120.400 0.076 0.000 2.501 61 K HA 0.378 4.764 4.320 0.111 0.000 0.252 61 K C -2.239 174.434 176.600 0.122 0.000 0.934 61 K CA -1.116 55.223 56.287 0.086 0.000 0.797 61 K CB 3.854 36.365 32.500 0.018 0.000 1.270 61 K HN 0.685 8.968 8.250 0.055 0.000 0.431 62 H N 6.827 125.905 119.070 0.013 0.000 3.014 62 H HA 0.100 4.594 4.556 -0.276 -0.104 0.266 62 H C 0.584 175.801 175.328 -0.185 0.000 1.455 62 H CA -0.559 55.388 56.048 -0.168 0.000 1.402 62 H CB -0.906 28.751 29.762 -0.175 0.000 1.626 62 H HN 0.444 8.848 8.280 0.206 0.000 0.520 63 V N -1.446 118.260 119.914 -0.346 0.000 2.794 63 V HA -0.390 3.588 4.120 -0.236 0.000 0.260 63 V C 0.437 176.221 176.094 -0.517 0.000 1.103 63 V CA 0.596 62.697 62.300 -0.331 0.000 1.125 63 V CB 0.051 31.747 31.823 -0.211 0.000 0.702 63 V HN -0.174 7.887 8.190 -0.216 0.000 0.494 64 G N 0.541 108.712 108.800 -1.049 0.000 2.582 64 G HA2 -0.323 2.646 3.960 -1.651 0.000 0.222 64 G HA3 -0.323 3.299 3.960 -0.562 0.000 0.222 64 G C -0.858 173.790 174.900 -0.420 0.000 1.311 64 G CA -0.380 44.150 45.100 -0.949 0.000 0.915 64 G HN -0.655 6.729 8.290 -1.396 0.068 0.528 65 N N 0.045 118.629 118.700 -0.193 0.000 2.693 65 N HA -0.363 4.351 4.740 -0.042 0.000 0.249 65 N C -1.074 174.416 175.510 -0.033 0.000 1.119 65 N CA 1.295 54.295 53.050 -0.082 0.000 0.717 65 N CB -0.749 37.684 38.487 -0.089 0.000 1.071 65 N HN 0.342 8.620 8.380 -0.169 0.000 0.555 66 Q N -11.497 108.323 119.800 0.033 0.000 2.506 66 Q HA -0.441 4.013 4.340 0.190 0.000 0.268 66 Q C -1.603 174.417 176.000 0.034 0.000 1.002 66 Q CA 1.347 57.206 55.803 0.094 0.000 1.052 66 Q CB -2.906 25.877 28.738 0.075 0.000 1.383 66 Q HN 0.364 8.639 8.270 0.075 0.040 0.537 67 Q N -2.744 116.994 119.800 -0.104 0.000 2.340 67 Q HA 0.478 5.009 4.340 0.055 -0.158 0.268 67 Q C -1.654 174.243 176.000 -0.172 0.000 1.031 67 Q CA -1.386 54.373 55.803 -0.074 0.000 0.804 67 Q CB 3.911 32.596 28.738 -0.088 0.000 1.286 67 Q HN -0.123 7.874 8.270 -0.199 0.154 0.448 68 Y N 2.592 122.960 120.300 0.113 0.000 2.328 68 Y HA 0.207 4.966 4.550 0.166 -0.109 0.333 68 Y C -0.699 175.197 175.900 -0.008 0.000 0.958 68 Y CA -1.188 56.980 58.100 0.113 0.000 1.167 68 Y CB 1.679 40.220 38.460 0.136 0.000 1.151 68 Y HN -0.253 8.204 8.280 0.295 0.000 0.470 69 N N 3.886 122.615 118.700 0.048 0.000 2.422 69 N HA 0.174 4.829 4.740 -0.141 0.000 0.264 69 N C -1.694 173.715 175.510 -0.169 0.000 1.063 69 N CA -0.016 52.977 53.050 -0.094 0.000 0.959 69 N CB 1.942 40.372 38.487 -0.096 0.000 1.087 69 N HN 0.676 9.084 8.380 0.047 0.000 0.483 70 V N 7.915 127.554 119.914 -0.458 0.000 2.482 70 V HA 0.798 5.021 4.120 -0.253 -0.255 0.295 70 V C -1.190 174.487 176.094 -0.696 0.000 1.026 70 V CA -1.019 60.949 62.300 -0.553 0.000 0.856 70 V CB 2.742 34.183 31.823 -0.638 0.000 1.001 70 V HN -0.165 7.656 8.190 -0.616 0.000 0.424 71 T N 8.461 122.832 114.554 -0.305 0.000 2.893 71 T HA 0.925 5.187 4.350 -0.404 -0.153 0.291 71 T C -1.318 173.347 174.700 -0.059 0.000 1.028 71 T CA -1.651 60.291 62.100 -0.263 0.000 0.995 71 T CB 2.807 71.546 68.868 -0.215 0.000 1.051 71 T HN 0.613 8.742 8.240 -0.184 0.000 0.470 72 Y N 0.646 120.949 120.300 0.005 0.000 2.705 72 Y HA 0.749 5.423 4.550 0.020 -0.112 0.332 72 Y C -3.096 172.813 175.900 0.016 0.000 1.157 72 Y CA -2.753 55.364 58.100 0.029 0.000 1.091 72 Y CB 2.540 41.043 38.460 0.071 0.000 1.301 72 Y HN 0.345 8.225 8.280 -0.667 0.000 0.488 73 V N -1.484 118.626 119.914 0.327 0.000 2.733 73 V HA 0.237 4.452 4.120 0.158 0.000 0.306 73 V C -1.711 174.501 176.094 0.197 0.000 1.084 73 V CA -1.089 61.330 62.300 0.198 0.000 0.905 73 V CB 3.366 35.246 31.823 0.095 0.000 1.010 73 V HN -0.224 8.172 8.190 0.343 0.000 0.424 74 V N 0.297 120.300 119.914 0.149 0.000 2.975 74 V HA 0.479 4.677 4.120 0.130 0.000 0.318 74 V C -0.672 175.483 176.094 0.102 0.000 1.077 74 V CA -2.114 60.247 62.300 0.101 0.000 1.000 74 V CB 2.316 34.106 31.823 -0.054 0.000 1.066 74 V HN 0.458 8.730 8.190 0.137 0.000 0.452 75 K N -0.577 119.900 120.400 0.128 0.000 2.436 75 K HA 0.315 4.687 4.320 0.087 0.000 0.198 75 K C 0.185 176.855 176.600 0.116 0.000 1.174 75 K CA -0.287 56.062 56.287 0.105 0.000 0.951 75 K CB 0.875 33.428 32.500 0.089 0.000 1.040 75 K HN 0.548 8.901 8.250 0.171 0.000 0.536 76 E N -0.234 120.070 120.200 0.173 0.000 2.235 76 E HA 0.121 4.541 4.350 0.116 0.000 0.265 76 E C -1.353 175.393 176.600 0.244 0.000 0.940 76 E CA -1.495 55.007 56.400 0.169 0.000 0.819 76 E CB 2.314 32.096 29.700 0.135 0.000 1.206 76 E HN -0.520 7.979 8.360 0.232 0.000 0.409 77 R N 1.125 121.728 120.500 0.172 0.000 2.828 77 R HA 0.680 5.161 4.340 0.235 0.000 0.264 77 R C -0.269 176.129 176.300 0.164 0.000 1.022 77 R CA -1.231 54.973 56.100 0.173 0.000 1.021 77 R CB 2.035 32.376 30.300 0.069 0.000 1.163 77 R HN 0.238 8.578 8.270 0.116 0.000 0.494 78 G N 0.369 109.269 108.800 0.166 0.000 2.240 78 G HA2 -0.115 3.885 3.960 0.067 0.000 0.199 78 G HA3 -0.115 3.877 3.960 0.052 0.000 0.199 78 G C -2.487 172.510 174.900 0.162 0.000 1.342 78 G CA -0.437 44.725 45.100 0.104 0.000 1.145 78 G HN 0.038 8.425 8.290 0.161 0.000 0.477 79 D N 3.618 124.068 120.400 0.084 0.000 2.274 79 D HA 0.437 5.339 4.640 0.256 -0.109 0.239 79 D C -1.189 175.139 176.300 0.046 0.000 1.104 79 D CA 0.029 54.113 54.000 0.139 0.000 0.840 79 D CB 1.155 42.001 40.800 0.076 0.000 1.100 79 D HN 0.055 8.427 8.370 0.003 0.000 0.477 80 Y N 2.219 122.575 120.300 0.092 0.000 2.567 80 Y HA 0.205 4.777 4.550 0.037 0.000 0.333 80 Y C -1.028 174.919 175.900 0.078 0.000 1.106 80 Y CA -0.423 57.710 58.100 0.056 0.000 1.157 80 Y CB 3.902 42.376 38.460 0.023 0.000 1.277 80 Y HN 0.732 9.260 8.280 0.413 0.000 0.490 81 V N 1.249 121.281 119.914 0.197 0.000 2.419 81 V HA 0.287 4.679 4.120 0.161 -0.176 0.287 81 V C -1.931 174.248 176.094 0.141 0.000 1.017 81 V CA -1.012 61.370 62.300 0.137 0.000 0.844 81 V CB 2.010 33.855 31.823 0.035 0.000 1.011 81 V HN 0.616 8.926 8.190 0.200 0.000 0.429 82 L N 7.636 128.949 121.223 0.149 0.000 2.281 82 L HA 0.330 4.704 4.340 0.057 0.000 0.285 82 L C -2.508 174.449 176.870 0.146 0.000 1.074 82 L CA -0.903 53.998 54.840 0.102 0.000 0.817 82 L CB 2.044 44.123 42.059 0.032 0.000 1.168 82 L HN -0.360 7.985 8.230 0.191 0.000 0.434 83 A N 7.196 130.084 122.820 0.114 0.000 2.277 83 A HA 0.356 4.762 4.320 0.142 0.000 0.318 83 A C -1.966 175.642 177.584 0.041 0.000 1.339 83 A CA -1.627 50.476 52.037 0.109 0.000 0.875 83 A CB 0.789 19.873 19.000 0.140 0.000 1.158 83 A HN 0.396 8.602 8.150 0.094 0.000 0.514 84 V N 5.860 125.788 119.914 0.023 0.000 2.409 84 V HA 0.167 4.299 4.120 0.020 0.000 0.291 84 V C -1.005 175.026 176.094 -0.104 0.000 1.020 84 V CA -0.508 61.794 62.300 0.004 0.000 0.848 84 V CB 1.680 33.534 31.823 0.052 0.000 0.990 84 V HN -0.248 7.991 8.190 0.082 0.000 0.430 85 K N 5.309 125.637 120.400 -0.120 0.000 2.166 85 K HA 0.529 4.838 4.320 -0.231 -0.127 0.245 85 K C -1.923 174.737 176.600 0.100 0.000 0.967 85 K CA -1.579 54.624 56.287 -0.141 0.000 0.863 85 K CB 3.561 35.937 32.500 -0.207 0.000 1.107 85 K HN -0.170 8.045 8.250 -0.058 0.000 0.436 86 W N 4.110 125.361 121.300 -0.082 0.000 2.492 86 W HA 0.247 4.849 4.660 -0.097 0.000 0.287 86 W C -0.999 175.495 176.519 -0.041 0.000 1.008 86 W CA -1.102 56.205 57.345 -0.064 0.000 1.557 86 W CB 1.266 30.706 29.460 -0.033 0.000 1.419 86 W HN 0.185 8.324 8.180 0.163 0.138 0.408 87 G N 7.071 115.571 108.800 -0.499 0.000 2.354 87 G HA2 -0.352 3.369 3.960 -0.399 0.000 0.278 87 G HA3 -0.352 3.113 3.960 -0.825 0.000 0.278 87 G C -0.665 174.067 174.900 -0.280 0.000 0.953 87 G CA 0.643 45.424 45.100 -0.532 0.000 1.346 87 G HN -0.295 7.800 8.290 -0.324 0.000 0.467 88 E N -3.685 116.432 120.200 -0.137 0.000 2.416 88 E HA -0.532 3.812 4.350 -0.010 0.000 0.249 88 E C -1.375 175.237 176.600 0.021 0.000 1.124 88 E CA 1.257 57.630 56.400 -0.045 0.000 0.732 88 E CB -0.702 28.962 29.700 -0.059 0.000 1.286 88 E HN 0.241 8.523 8.360 -0.130 0.000 0.394 89 E N -4.018 116.226 120.200 0.073 0.000 2.447 89 E HA 0.167 4.638 4.350 0.202 0.000 0.279 89 E C -2.250 174.497 176.600 0.245 0.000 1.053 89 E CA -1.403 55.106 56.400 0.181 0.000 0.840 89 E CB 4.999 34.801 29.700 0.170 0.000 1.409 89 E HN -0.445 7.934 8.360 0.032 0.000 0.461 90 H N 0.207 119.340 119.070 0.104 0.000 2.727 90 H HA 0.464 5.234 4.556 0.120 -0.142 0.330 90 H C 0.249 175.642 175.328 0.109 0.000 0.986 90 H CA -1.223 54.885 56.048 0.101 0.000 1.251 90 H CB 1.429 31.223 29.762 0.054 0.000 1.493 90 H HN 0.129 8.595 8.280 0.309 0.000 0.515 91 I N 1.168 121.845 120.570 0.179 0.000 3.058 91 I HA -0.007 4.243 4.170 0.133 0.000 0.299 91 I C -1.205 174.988 176.117 0.127 0.000 1.238 91 I CA -1.214 60.177 61.300 0.151 0.000 1.423 91 I CB -0.383 37.708 38.000 0.152 0.000 1.330 91 I HN -0.151 8.137 8.210 0.130 0.000 0.589 92 P HA -0.066 4.359 4.420 0.008 0.000 0.267 92 P C -0.431 176.862 177.300 -0.012 0.000 1.328 92 P CA 0.465 63.585 63.100 0.034 0.000 0.990 92 P CB -1.569 30.155 31.700 0.039 0.000 1.168 93 G N 3.173 111.832 108.800 -0.235 0.000 2.935 93 G HA2 -0.156 3.455 3.960 -0.582 0.000 0.213 93 G HA3 -0.156 3.318 3.960 -0.811 0.000 0.213 93 G C -1.553 172.442 174.900 -1.510 0.000 0.984 93 G CA 0.005 44.615 45.100 -0.816 0.000 0.790 93 G HN -0.260 7.920 8.290 -0.183 0.000 0.538 94 S N 2.430 117.749 115.700 -0.635 0.000 2.617 94 S HA 0.530 4.863 4.470 -0.446 -0.131 0.283 94 S C -1.863 172.673 174.600 -0.108 0.000 1.189 94 S CA -2.188 55.848 58.200 -0.274 0.000 1.036 94 S CB 1.439 64.725 63.200 0.145 0.000 1.014 94 S HN -0.724 7.428 8.310 -0.264 0.000 0.522 95 P HA 0.162 4.804 4.420 0.111 -0.156 0.271 95 P C -1.304 175.965 177.300 -0.052 0.000 1.226 95 P CA -0.337 62.772 63.100 0.015 0.000 0.765 95 P CB 0.449 32.162 31.700 0.022 0.000 0.835 96 F N 2.051 122.022 119.950 0.035 0.000 2.410 96 F HA -0.022 4.633 4.527 0.051 -0.097 0.334 96 F C 0.908 176.773 175.800 0.109 0.000 1.134 96 F CA 0.277 58.304 58.000 0.045 0.000 1.227 96 F CB 1.741 40.737 39.000 -0.007 0.000 1.194 96 F HN -0.383 8.134 8.300 0.361 0.000 0.571 97 H N 4.312 123.495 119.070 0.188 0.000 2.724 97 H HA 0.274 4.890 4.556 0.100 0.000 0.278 97 H C -1.185 174.221 175.328 0.130 0.000 1.159 97 H CA -1.615 54.503 56.048 0.118 0.000 1.254 97 H CB 0.498 30.298 29.762 0.063 0.000 1.412 97 H HN 0.112 8.612 8.280 0.367 0.000 0.488 98 V N 9.838 129.869 119.914 0.195 0.000 2.370 98 V HA 0.211 4.539 4.120 -0.044 -0.234 0.279 98 V C -0.856 175.267 176.094 0.048 0.000 1.029 98 V CA -1.589 60.745 62.300 0.056 0.000 0.870 98 V CB 0.579 32.465 31.823 0.105 0.000 0.984 98 V HN -0.275 8.102 8.190 0.313 0.000 0.451 99 T N 10.062 124.542 114.554 -0.124 0.000 2.758 99 T HA 0.555 5.120 4.350 0.068 -0.175 0.285 99 T C -0.687 173.928 174.700 -0.141 0.000 0.981 99 T CA -0.040 62.013 62.100 -0.078 0.000 0.965 99 T CB 1.365 70.138 68.868 -0.157 0.000 0.927 99 T HN 0.056 8.182 8.240 -0.191 0.000 0.448 100 V N 8.483 128.349 119.914 -0.080 0.000 2.398 100 V HA 0.748 4.834 4.120 -0.456 -0.239 0.286 100 V C -1.473 174.501 176.094 -0.200 0.000 1.026 100 V CA -3.493 58.675 62.300 -0.222 0.000 0.868 100 V CB 2.247 34.006 31.823 -0.106 0.000 0.982 100 V HN 0.740 8.968 8.190 0.063 0.000 0.443 101 P HA 0.000 4.343 4.420 -0.128 0.000 0.216 101 P CA 0.000 62.980 63.100 -0.200 0.000 0.800 101 P CB 0.000 31.552 31.700 -0.247 0.000 0.726