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 2nlu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSRSNRQKEY KCGDLVFAKM KGYPHWPARI DEMPEAAVKS TANKYQVFFF DATA SEQUENCE GTHETAFLGP KDLFPYEESK EKFGKPNKRK GFSEGLWEIE NNPTVKASGY 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 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 S N 1.408 117.107 115.700 -0.001 0.000 2.565 2 S HA 0.166 4.636 4.470 -0.001 0.000 0.290 2 S C -0.661 173.938 174.600 -0.002 0.000 1.150 2 S CA -0.717 57.482 58.200 -0.001 0.000 1.058 2 S CB 0.911 64.110 63.200 -0.001 0.000 1.032 2 S HN -0.167 8.142 8.310 -0.001 0.000 0.510 3 R N 2.481 122.980 120.500 -0.002 0.000 2.460 3 R HA 0.208 4.546 4.340 -0.002 0.000 0.303 3 R C -0.630 175.668 176.300 -0.003 0.000 0.968 3 R CA -0.185 55.914 56.100 -0.002 0.000 0.889 3 R CB 0.920 31.219 30.300 -0.002 0.000 1.123 3 R HN 0.225 8.494 8.270 -0.001 0.000 0.455 4 S N 2.669 118.366 115.700 -0.005 0.000 2.681 4 S HA 0.090 4.556 4.470 -0.006 0.000 0.270 4 S C -0.923 173.671 174.600 -0.009 0.000 1.209 4 S CA -0.324 57.872 58.200 -0.007 0.000 0.988 4 S CB 0.890 64.086 63.200 -0.008 0.000 1.006 4 S HN 0.298 8.605 8.310 -0.005 0.000 0.558 5 N N 0.321 119.014 118.700 -0.013 0.000 2.407 5 N HA 0.079 4.810 4.740 -0.016 0.000 0.277 5 N C -0.850 174.645 175.510 -0.025 0.000 0.995 5 N CA 0.218 53.257 53.050 -0.018 0.000 0.903 5 N CB 0.934 39.409 38.487 -0.020 0.000 1.218 5 N HN 0.029 8.402 8.380 -0.012 0.000 0.487 6 R N 4.434 124.919 120.500 -0.026 0.000 2.265 6 R HA 0.120 4.443 4.340 -0.028 0.000 0.194 6 R C -0.431 175.844 176.300 -0.042 0.000 0.931 6 R CA -0.272 55.810 56.100 -0.029 0.000 1.032 6 R CB 0.529 30.817 30.300 -0.021 0.000 0.980 6 R HN 0.367 8.624 8.270 -0.022 0.000 0.497 7 Q N 1.654 121.423 119.800 -0.050 0.000 2.307 7 Q HA -0.027 4.389 4.340 -0.064 -0.115 0.261 7 Q C 0.200 176.127 176.000 -0.121 0.000 1.051 7 Q CA 0.500 56.260 55.803 -0.073 0.000 0.911 7 Q CB 0.123 28.822 28.738 -0.065 0.000 1.227 7 Q HN -0.572 7.892 8.270 -0.042 -0.220 0.418 8 K N 4.429 124.752 120.400 -0.129 0.000 2.354 8 K HA -0.014 4.197 4.320 -0.181 0.000 0.194 8 K C -0.957 175.484 176.600 -0.264 0.000 1.045 8 K CA 0.501 56.688 56.287 -0.167 0.000 1.026 8 K CB 0.403 32.844 32.500 -0.098 0.000 0.866 8 K HN 0.380 8.571 8.250 -0.099 0.000 0.530 9 E N -0.168 119.899 120.200 -0.222 0.000 2.166 9 E HA 0.028 4.246 4.350 -0.221 0.000 0.275 9 E C -1.431 175.034 176.600 -0.225 0.000 0.941 9 E CA -1.159 55.122 56.400 -0.198 0.000 0.784 9 E CB 0.523 30.182 29.700 -0.068 0.000 1.115 9 E HN -0.556 7.665 8.360 -0.161 0.042 0.399 10 Y N 2.104 122.413 120.300 0.015 0.000 2.304 10 Y HA -0.170 4.389 4.550 0.015 0.000 0.327 10 Y C 0.716 176.623 175.900 0.012 0.000 1.209 10 Y CA 0.104 58.214 58.100 0.015 0.000 1.299 10 Y CB 1.132 39.604 38.460 0.021 0.000 1.249 10 Y HN 0.084 8.282 8.280 -0.137 0.000 0.519 11 K N 1.355 121.856 120.400 0.168 0.000 2.402 11 K HA -0.113 4.248 4.320 0.069 0.000 0.285 11 K C 0.777 177.429 176.600 0.087 0.000 1.054 11 K CA 1.196 57.539 56.287 0.093 0.000 1.001 11 K CB -0.579 31.962 32.500 0.068 0.000 0.946 11 K HN 0.143 8.655 8.250 0.192 -0.146 0.473 12 C N 0.080 119.420 119.300 0.067 0.000 5.885 12 C HA -0.423 4.062 4.460 0.042 0.000 0.328 12 C C 0.153 175.187 174.990 0.073 0.000 2.432 12 C CA 2.388 61.438 59.018 0.053 0.000 2.196 12 C CB -0.559 27.201 27.740 0.033 0.000 3.235 12 C HN 0.845 9.109 8.230 0.056 0.000 0.261 13 G N -2.597 106.265 108.800 0.102 0.000 3.743 13 G HA2 -0.070 4.016 3.960 0.210 0.000 0.220 13 G HA3 -0.070 3.928 3.960 0.064 0.000 0.220 13 G C -0.301 174.605 174.900 0.009 0.000 0.914 13 G CA -0.813 44.352 45.100 0.108 0.000 0.851 13 G HN 0.121 8.334 8.290 0.108 0.142 0.573 14 D N -2.355 118.049 120.400 0.008 0.000 3.301 14 D HA -0.320 4.311 4.640 -0.015 0.000 0.217 14 D C -2.103 174.138 176.300 -0.098 0.000 1.548 14 D CA 2.285 56.254 54.000 -0.051 0.000 1.118 14 D CB -0.127 40.619 40.800 -0.089 0.000 0.684 14 D HN -0.360 8.034 8.370 0.040 0.000 0.821 15 L N 1.880 123.026 121.223 -0.128 0.000 2.313 15 L HA 0.272 4.555 4.340 -0.094 0.000 0.283 15 L C -0.800 175.989 176.870 -0.135 0.000 1.013 15 L CA -0.869 53.906 54.840 -0.108 0.000 0.816 15 L CB 0.820 42.836 42.059 -0.071 0.000 1.236 15 L HN 0.040 8.187 8.230 -0.138 0.000 0.419 16 V N 0.023 119.880 119.914 -0.096 0.000 3.096 16 V HA 0.402 4.547 4.120 0.041 0.000 0.310 16 V C -1.918 174.208 176.094 0.053 0.000 1.438 16 V CA -2.011 60.282 62.300 -0.010 0.000 1.042 16 V CB 2.959 34.740 31.823 -0.070 0.000 1.069 16 V HN 0.297 8.431 8.190 -0.092 0.000 0.470 17 F N -0.043 119.915 119.950 0.014 0.000 2.390 17 F HA 0.136 4.832 4.527 0.086 -0.117 0.361 17 F C -0.016 175.852 175.800 0.114 0.000 1.124 17 F CA -0.583 57.468 58.000 0.085 0.000 1.149 17 F CB 0.234 39.301 39.000 0.112 0.000 1.160 17 F HN -0.036 8.517 8.300 0.422 0.000 0.501 18 A N 6.422 129.348 122.820 0.176 0.000 2.310 18 A HA 0.328 4.721 4.320 0.123 0.000 0.299 18 A C -1.792 175.878 177.584 0.143 0.000 1.147 18 A CA -1.096 51.017 52.037 0.127 0.000 0.818 18 A CB 1.868 20.897 19.000 0.049 0.000 1.096 18 A HN 0.690 8.893 8.150 0.088 0.000 0.495 19 K N 5.292 125.737 120.400 0.075 0.000 2.347 19 K HA 0.443 4.934 4.320 0.022 -0.158 0.262 19 K C -1.274 175.357 176.600 0.052 0.000 1.052 19 K CA -0.940 55.351 56.287 0.008 0.000 0.946 19 K CB 0.842 33.271 32.500 -0.118 0.000 1.220 19 K HN 0.359 8.652 8.250 0.072 0.000 0.450 20 M N 5.388 125.064 119.600 0.127 0.000 2.811 20 M HA 0.286 4.815 4.480 0.082 0.000 0.303 20 M C -0.706 175.655 176.300 0.103 0.000 1.227 20 M CA -1.716 53.671 55.300 0.146 0.000 0.874 20 M CB 3.049 35.798 32.600 0.248 0.000 1.681 20 M HN 0.123 8.531 8.290 0.196 0.000 0.500 21 K N 1.362 121.788 120.400 0.044 0.000 2.402 21 K HA -0.150 4.139 4.320 -0.052 0.000 0.285 21 K C 0.418 176.870 176.600 -0.247 0.000 1.054 21 K CA 0.913 57.164 56.287 -0.061 0.000 1.001 21 K CB -1.278 31.191 32.500 -0.053 0.000 0.946 21 K HN 0.303 8.593 8.250 0.067 0.000 0.473 22 G N 2.254 110.900 108.800 -0.258 0.000 2.176 22 G HA2 -0.379 3.430 3.960 -0.251 0.000 0.253 22 G HA3 -0.379 3.215 3.960 -0.610 0.000 0.253 22 G C -0.921 173.660 174.900 -0.533 0.000 0.979 22 G CA 0.297 45.136 45.100 -0.434 0.000 0.641 22 G HN 0.489 8.696 8.290 -0.139 0.000 0.530 23 Y N -0.161 120.158 120.300 0.031 0.000 2.526 23 Y HA 0.307 5.000 4.550 0.239 0.000 0.328 23 Y C -2.435 173.561 175.900 0.159 0.000 0.995 23 Y CA -3.967 54.212 58.100 0.131 0.000 1.304 23 Y CB 0.850 39.318 38.460 0.013 0.000 1.096 23 Y HN -0.380 7.672 8.280 -0.078 0.181 0.499 24 P HA 0.050 4.459 4.420 -0.019 0.000 0.256 24 P C -1.347 176.118 177.300 0.274 0.000 1.689 24 P CA -0.181 63.013 63.100 0.158 0.000 1.124 24 P CB -1.013 30.789 31.700 0.169 0.000 1.766 25 H N -1.626 117.623 119.070 0.299 0.000 3.194 25 H HA -0.386 4.484 4.556 0.348 -0.104 0.347 25 H C -1.331 174.250 175.328 0.421 0.000 1.106 25 H CA 1.008 57.268 56.048 0.352 0.000 1.110 25 H CB -2.348 27.572 29.762 0.263 0.000 1.586 25 H HN -0.146 8.137 8.280 0.005 0.000 0.391 26 W N 2.776 124.192 121.300 0.194 0.000 2.656 26 W HA 0.498 5.168 4.660 0.017 0.000 0.327 26 W C -2.663 173.663 176.519 -0.322 0.000 1.041 26 W CA -2.813 54.514 57.345 -0.029 0.000 1.229 26 W CB 3.028 32.459 29.460 -0.049 0.000 1.397 26 W HN 0.725 9.054 8.180 0.426 0.106 0.479 27 P HA -0.022 3.966 4.420 -0.946 -0.136 0.257 27 P C -1.653 175.561 177.300 -0.144 0.000 1.189 27 P CA 0.305 63.053 63.100 -0.586 0.000 0.780 27 P CB -0.952 30.411 31.700 -0.562 0.000 0.772 28 A N 6.119 128.847 122.820 -0.153 0.000 2.572 28 A HA 0.312 4.583 4.320 -0.082 0.000 0.295 28 A C -2.734 174.798 177.584 -0.085 0.000 1.072 28 A CA -0.759 51.224 52.037 -0.090 0.000 0.691 28 A CB 3.553 22.507 19.000 -0.076 0.000 1.291 28 A HN 0.532 8.556 8.150 -0.212 0.000 0.404 29 R N 1.041 121.498 120.500 -0.072 0.000 2.778 29 R HA 0.486 4.787 4.340 -0.066 0.000 0.277 29 R C -0.953 175.319 176.300 -0.047 0.000 0.977 29 R CA -1.432 54.632 56.100 -0.060 0.000 0.950 29 R CB 2.916 33.184 30.300 -0.053 0.000 1.165 29 R HN 0.229 8.455 8.270 -0.074 0.000 0.474 30 I N 3.145 123.694 120.570 -0.036 0.000 2.662 30 I HA -0.027 4.130 4.170 -0.021 0.000 0.291 30 I C -1.226 174.881 176.117 -0.018 0.000 1.046 30 I CA -0.322 60.965 61.300 -0.021 0.000 1.361 30 I CB 0.687 38.684 38.000 -0.005 0.000 1.429 30 I HN 0.101 8.287 8.210 -0.041 0.000 0.558 31 D N 4.633 125.025 120.400 -0.014 0.000 2.947 31 D HA 0.092 4.726 4.640 -0.010 0.000 0.224 31 D C -1.364 174.932 176.300 -0.007 0.000 1.230 31 D CA -0.494 53.499 54.000 -0.012 0.000 0.871 31 D CB 1.448 42.236 40.800 -0.019 0.000 1.671 31 D HN -0.054 8.309 8.370 -0.012 0.000 0.507 32 E N 0.747 120.944 120.200 -0.004 0.000 9.140 32 E HA -0.214 4.135 4.350 -0.002 0.000 0.500 32 E C -2.174 174.428 176.600 0.003 0.000 1.410 32 E CA 0.906 57.305 56.400 -0.002 0.000 2.471 32 E CB -0.105 29.591 29.700 -0.006 0.000 1.023 32 E HN 0.192 8.550 8.360 -0.003 0.000 0.270 33 M N 0.448 120.050 119.600 0.002 0.000 2.488 33 M HA 0.315 4.799 4.480 0.008 0.000 0.174 33 M C -2.710 173.591 176.300 0.001 0.000 0.963 33 M CA -1.651 53.652 55.300 0.006 0.000 0.900 33 M CB 1.712 34.319 32.600 0.011 0.000 2.927 33 M HN -0.042 8.247 8.290 -0.001 0.000 0.394 34 P HA 0.158 4.572 4.420 -0.011 0.000 0.264 34 P C -1.939 175.356 177.300 -0.008 0.000 1.537 34 P CA 0.236 63.331 63.100 -0.009 0.000 1.189 34 P CB -0.667 31.024 31.700 -0.015 0.000 1.687 35 E N 0.976 121.173 120.200 -0.006 0.000 2.617 35 E HA 0.118 4.464 4.350 -0.006 0.000 0.208 35 E C -0.944 175.654 176.600 -0.004 0.000 0.888 35 E CA -0.028 56.369 56.400 -0.004 0.000 1.485 35 E CB 2.232 31.932 29.700 -0.000 0.000 1.482 35 E HN -0.091 8.266 8.360 -0.005 0.000 0.813 36 A N -0.057 122.760 122.820 -0.004 0.000 2.666 36 A HA 0.065 4.384 4.320 -0.001 0.000 0.301 36 A C -0.322 177.260 177.584 -0.005 0.000 1.470 36 A CA -0.014 52.022 52.037 -0.003 0.000 1.159 36 A CB -0.811 18.189 19.000 -0.001 0.000 1.116 36 A HN 0.009 8.156 8.150 -0.005 0.000 0.548 37 A N 4.051 126.869 122.820 -0.004 0.000 1.888 37 A HA -0.403 3.916 4.320 -0.002 0.000 0.344 37 A C -1.005 176.572 177.584 -0.012 0.000 1.767 37 A CA 2.134 54.169 52.037 -0.004 0.000 1.063 37 A CB -1.531 17.468 19.000 0.000 0.000 1.470 37 A HN 0.155 8.304 8.150 -0.002 0.000 0.706 38 V N 2.210 122.113 119.914 -0.017 0.000 2.567 38 V HA -0.049 4.049 4.120 -0.037 0.000 0.289 38 V C -0.444 175.629 176.094 -0.035 0.000 1.049 38 V CA -0.178 62.102 62.300 -0.034 0.000 0.969 38 V CB 1.841 33.636 31.823 -0.048 0.000 0.995 38 V HN -0.138 8.025 8.190 -0.013 0.019 0.471 39 K N 5.675 126.050 120.400 -0.043 0.000 2.240 39 K HA 0.139 4.442 4.320 -0.028 0.000 0.202 39 K C -1.135 175.435 176.600 -0.050 0.000 1.053 39 K CA 0.579 56.843 56.287 -0.037 0.000 0.973 39 K CB 0.860 33.341 32.500 -0.031 0.000 0.924 39 K HN 0.343 8.563 8.250 -0.050 0.000 0.477 40 S N -3.363 112.294 115.700 -0.071 0.000 2.560 40 S HA 0.139 4.553 4.470 -0.093 0.000 0.283 40 S C -1.620 172.898 174.600 -0.137 0.000 1.141 40 S CA -0.277 57.868 58.200 -0.092 0.000 0.902 40 S CB 2.704 65.861 63.200 -0.071 0.000 1.104 40 S HN -0.616 7.650 8.310 -0.073 0.000 0.454 41 T N 6.033 120.468 114.554 -0.199 0.000 2.771 41 T HA -0.078 4.087 4.350 -0.309 0.000 0.277 41 T C -1.054 173.523 174.700 -0.206 0.000 0.919 41 T CA 0.833 62.756 62.100 -0.296 0.000 1.163 41 T CB -0.627 67.935 68.868 -0.509 0.000 0.876 41 T HN 0.135 8.262 8.240 -0.188 0.000 0.545 42 A N 5.994 128.714 122.820 -0.166 0.000 2.365 42 A HA 0.280 4.522 4.320 -0.131 0.000 0.318 42 A C -1.125 176.375 177.584 -0.139 0.000 1.091 42 A CA -0.887 51.071 52.037 -0.131 0.000 0.763 42 A CB 2.528 21.471 19.000 -0.094 0.000 1.248 42 A HN -0.100 7.952 8.150 -0.163 0.000 0.442 43 N N -1.653 116.948 118.700 -0.165 0.000 2.765 43 N HA -0.456 4.123 4.740 -0.268 0.000 0.248 43 N C -1.314 174.021 175.510 -0.291 0.000 1.063 43 N CA 1.393 54.315 53.050 -0.214 0.000 0.862 43 N CB -0.664 37.751 38.487 -0.120 0.000 1.145 43 N HN 0.415 8.701 8.380 -0.156 0.000 0.581 44 K N -1.791 118.472 120.400 -0.229 0.000 2.156 44 K HA 0.288 4.575 4.320 -0.056 0.000 0.271 44 K C -0.006 176.527 176.600 -0.111 0.000 0.995 44 K CA -1.505 54.717 56.287 -0.108 0.000 0.890 44 K CB 0.245 32.733 32.500 -0.021 0.000 1.073 44 K HN -0.692 7.344 8.250 -0.203 0.092 0.454 45 Y N 1.519 121.914 120.300 0.158 0.000 2.308 45 Y HA -0.011 4.620 4.550 0.136 0.000 0.329 45 Y C -0.484 175.551 175.900 0.225 0.000 1.111 45 Y CA -0.841 57.350 58.100 0.151 0.000 1.179 45 Y CB 1.723 40.228 38.460 0.075 0.000 1.201 45 Y HN 0.686 9.140 8.280 0.289 0.000 0.483 46 Q N 3.922 123.924 119.800 0.338 0.000 2.402 46 Q HA 0.097 4.586 4.340 0.062 -0.112 0.238 46 Q C -1.001 175.079 176.000 0.132 0.000 1.126 46 Q CA 0.015 55.925 55.803 0.178 0.000 0.904 46 Q CB -0.142 28.693 28.738 0.162 0.000 1.357 46 Q HN 0.453 8.913 8.270 0.316 0.000 0.491 47 V N 8.801 128.772 119.914 0.094 0.000 2.339 47 V HA 0.037 4.224 4.120 0.112 0.000 0.261 47 V C -1.862 174.342 176.094 0.184 0.000 1.058 47 V CA -0.748 61.624 62.300 0.119 0.000 0.897 47 V CB -0.356 31.532 31.823 0.109 0.000 1.052 47 V HN 0.757 8.968 8.190 0.034 0.000 0.480 48 F N 9.968 129.945 119.950 0.045 0.000 2.375 48 F HA 0.135 4.849 4.527 0.099 -0.128 0.362 48 F C -1.015 174.875 175.800 0.151 0.000 1.129 48 F CA -1.943 56.114 58.000 0.095 0.000 1.154 48 F CB 0.427 39.471 39.000 0.072 0.000 1.205 48 F HN 0.006 8.472 8.300 0.277 0.000 0.513 49 F N 8.837 128.508 119.950 -0.466 0.000 2.557 49 F HA -0.196 4.232 4.527 -0.164 0.000 0.384 49 F C 0.369 175.897 175.800 -0.453 0.000 1.057 49 F CA 0.966 58.747 58.000 -0.364 0.000 1.169 49 F CB -0.149 38.655 39.000 -0.326 0.000 1.070 49 F HN 0.744 8.986 8.300 0.052 0.089 0.554 50 F N 6.865 126.671 119.950 -0.239 0.000 2.075 50 F HA -0.317 4.184 4.527 -0.043 0.000 0.297 50 F C 0.441 176.200 175.800 -0.069 0.000 1.113 50 F CA 3.139 61.069 58.000 -0.118 0.000 1.218 50 F CB 0.162 39.105 39.000 -0.095 0.000 0.984 50 F HN 0.202 8.499 8.300 -0.004 0.000 0.472 51 G N -1.797 106.972 108.800 -0.051 0.000 2.404 51 G HA2 -0.056 3.749 3.960 -0.259 0.000 0.213 51 G HA3 -0.056 3.892 3.960 -0.020 0.000 0.213 51 G C 0.436 175.301 174.900 -0.058 0.000 1.189 51 G CA 1.001 46.038 45.100 -0.106 0.000 0.796 51 G HN -0.019 8.324 8.290 0.089 0.000 0.532 52 T N -0.667 113.855 114.554 -0.053 0.000 3.160 52 T HA -0.216 4.032 4.350 -0.170 0.000 0.257 52 T C -0.322 174.054 174.700 -0.539 0.000 1.147 52 T CA -0.516 61.459 62.100 -0.208 0.000 1.064 52 T CB -0.322 68.437 68.868 -0.182 0.000 0.949 52 T HN -0.406 7.858 8.240 0.041 0.000 0.526 53 H N -4.869 114.043 119.070 -0.264 0.000 2.557 53 H HA -0.421 3.796 4.556 -0.816 -0.150 0.319 53 H C -1.718 173.358 175.328 -0.420 0.000 1.102 53 H CA 0.691 56.491 56.048 -0.413 0.000 1.126 53 H CB -3.174 26.537 29.762 -0.085 0.000 1.498 53 H HN -0.642 7.323 8.280 -0.184 0.205 0.411 54 E N -2.352 117.490 120.200 -0.598 0.000 2.210 54 E HA 0.321 4.580 4.350 -0.153 0.000 0.266 54 E C -0.905 175.559 176.600 -0.228 0.000 0.883 54 E CA -2.365 53.831 56.400 -0.339 0.000 0.761 54 E CB 2.958 32.430 29.700 -0.381 0.000 1.156 54 E HN -0.720 7.287 8.360 -0.588 0.000 0.412 55 T N 6.389 120.966 114.554 0.038 0.000 2.780 55 T HA 0.011 4.620 4.350 0.250 -0.109 0.294 55 T C -0.819 173.793 174.700 -0.147 0.000 0.949 55 T CA 0.968 63.125 62.100 0.095 0.000 1.074 55 T CB 0.005 68.939 68.868 0.110 0.000 0.910 55 T HN 0.383 8.672 8.240 0.081 0.000 0.501 56 A N 6.704 129.425 122.820 -0.165 0.000 2.479 56 A HA 0.419 4.600 4.320 -0.230 0.000 0.296 56 A C -2.531 174.855 177.584 -0.329 0.000 1.121 56 A CA -1.051 50.868 52.037 -0.195 0.000 0.743 56 A CB 3.087 22.093 19.000 0.010 0.000 1.323 56 A HN 0.821 8.839 8.150 -0.036 0.111 0.415 57 F N -0.664 119.356 119.950 0.116 0.000 2.402 57 F HA 0.899 5.714 4.527 0.130 -0.210 0.355 57 F C -0.209 175.657 175.800 0.110 0.000 1.123 57 F CA -1.075 56.990 58.000 0.108 0.000 1.021 57 F CB 1.627 40.668 39.000 0.068 0.000 1.160 57 F HN 0.118 8.499 8.300 0.134 0.000 0.451 58 L N 1.748 123.147 121.223 0.293 0.000 2.250 58 L HA 0.461 4.915 4.340 0.191 0.000 0.252 58 L C -1.748 175.272 176.870 0.250 0.000 1.054 58 L CA -1.482 53.487 54.840 0.216 0.000 0.856 58 L CB 4.734 46.887 42.059 0.156 0.000 1.443 58 L HN 0.419 8.841 8.230 0.319 0.000 0.427 59 G N -2.406 106.502 108.800 0.180 0.000 2.820 59 G HA2 0.569 4.779 3.960 0.417 0.000 0.291 59 G HA3 0.569 4.620 3.960 0.152 0.000 0.291 59 G C -1.756 173.200 174.900 0.093 0.000 1.323 59 G CA -1.712 43.522 45.100 0.224 0.000 1.055 59 G HN -0.280 8.353 8.290 0.118 -0.272 0.520 60 P HA -0.190 4.065 4.420 -0.275 0.000 0.216 60 P C 1.317 178.488 177.300 -0.215 0.000 1.150 60 P CA 1.866 64.889 63.100 -0.129 0.000 0.837 60 P CB 0.478 32.153 31.700 -0.042 0.000 0.786 61 K N -4.532 115.776 120.400 -0.154 0.000 2.432 61 K HA -0.176 3.957 4.320 -0.311 0.000 0.196 61 K C 0.045 176.419 176.600 -0.377 0.000 1.038 61 K CA 1.515 57.662 56.287 -0.233 0.000 0.986 61 K CB -0.458 32.001 32.500 -0.068 0.000 0.782 61 K HN 0.144 8.340 8.250 -0.060 0.019 0.485 62 D N -2.582 117.672 120.400 -0.244 0.000 2.340 62 D HA -0.009 4.585 4.640 -0.077 0.000 0.220 62 D C -0.834 175.298 176.300 -0.280 0.000 1.039 62 D CA 0.903 54.808 54.000 -0.159 0.000 0.866 62 D CB 0.764 41.567 40.800 0.004 0.000 0.913 62 D HN -0.514 7.587 8.370 -0.154 0.177 0.523 63 L N 0.221 121.141 121.223 -0.505 0.000 2.349 63 L HA 0.188 4.377 4.340 -0.251 0.000 0.278 63 L C -1.640 174.872 176.870 -0.598 0.000 0.996 63 L CA -0.515 54.079 54.840 -0.411 0.000 0.825 63 L CB 1.809 43.697 42.059 -0.284 0.000 1.243 63 L HN -0.776 6.930 8.230 -0.555 0.192 0.412 64 F N 3.550 123.413 119.950 -0.146 0.000 2.427 64 F HA 0.398 4.906 4.527 -0.030 0.000 0.348 64 F C -1.735 174.021 175.800 -0.073 0.000 1.125 64 F CA -3.254 54.684 58.000 -0.104 0.000 0.989 64 F CB 0.667 39.531 39.000 -0.227 0.000 1.165 64 F HN 0.063 8.338 8.300 -0.043 0.000 0.442 65 P HA 0.092 4.416 4.420 -0.160 0.000 0.270 65 P C -0.564 176.780 177.300 0.073 0.000 1.242 65 P CA -0.584 62.499 63.100 -0.028 0.000 0.768 65 P CB 0.268 31.932 31.700 -0.059 0.000 0.820 66 Y N 4.832 125.175 120.300 0.071 0.000 2.544 66 Y HA -0.243 4.380 4.550 0.187 0.039 0.286 66 Y C 1.544 177.483 175.900 0.064 0.000 1.141 66 Y CA 0.379 58.537 58.100 0.097 0.000 1.299 66 Y CB -0.545 37.941 38.460 0.043 0.000 1.030 66 Y HN 0.311 8.423 8.280 -0.280 0.000 0.543 67 E N 1.648 121.698 120.200 -0.251 0.000 2.171 67 E HA -0.426 3.897 4.350 -0.045 0.000 0.197 67 E C 1.129 177.746 176.600 0.028 0.000 0.997 67 E CA 3.531 59.859 56.400 -0.119 0.000 0.810 67 E CB -0.214 29.366 29.700 -0.201 0.000 0.738 67 E HN 0.588 8.581 8.360 -0.541 0.043 0.467 68 E N -4.671 115.562 120.200 0.055 0.000 2.306 68 E HA 0.182 4.587 4.350 0.092 0.000 0.201 68 E C 1.908 178.595 176.600 0.144 0.000 0.874 68 E CA 0.817 57.273 56.400 0.094 0.000 0.972 68 E CB 0.818 30.560 29.700 0.071 0.000 0.957 68 E HN -0.649 7.720 8.360 0.035 0.012 0.492 69 S N 0.996 116.812 115.700 0.193 0.000 2.660 69 S HA 0.353 5.157 4.470 0.129 -0.256 0.227 69 S C 0.018 174.794 174.600 0.292 0.000 0.948 69 S CA 0.105 58.440 58.200 0.224 0.000 0.948 69 S CB -0.214 63.201 63.200 0.359 0.000 0.779 69 S HN -0.222 8.205 8.310 0.195 0.000 0.487 70 K N 1.001 121.565 120.400 0.273 0.000 2.127 70 K HA -0.391 4.110 4.320 0.302 0.000 0.208 70 K C 1.322 178.005 176.600 0.137 0.000 1.047 70 K CA 3.209 59.639 56.287 0.238 0.000 0.927 70 K CB -0.610 32.004 32.500 0.190 0.000 0.716 70 K HN -0.245 8.009 8.250 0.253 0.147 0.450 71 E N -4.491 115.759 120.200 0.084 0.000 2.358 71 E HA -0.114 4.232 4.350 -0.006 0.000 0.195 71 E C 1.016 177.608 176.600 -0.014 0.000 1.010 71 E CA 1.316 57.730 56.400 0.023 0.000 0.856 71 E CB -0.825 28.895 29.700 0.034 0.000 0.795 71 E HN -0.233 8.168 8.360 0.111 0.026 0.504 72 K N -1.436 118.903 120.400 -0.102 0.000 2.186 72 K HA -0.121 4.043 4.320 -0.260 0.000 0.202 72 K C 0.801 177.082 176.600 -0.532 0.000 1.052 72 K CA 2.002 58.051 56.287 -0.397 0.000 0.965 72 K CB 0.525 32.614 32.500 -0.685 0.000 0.746 72 K HN -0.385 7.650 8.250 -0.025 0.199 0.457 73 F N -3.874 116.090 119.950 0.024 0.000 2.637 73 F HA 0.125 4.654 4.527 0.004 0.000 0.284 73 F C 1.445 177.275 175.800 0.050 0.000 1.105 73 F CA 0.491 58.505 58.000 0.023 0.000 1.356 73 F CB 1.054 40.068 39.000 0.023 0.000 1.096 73 F HN -0.619 7.712 8.300 0.052 0.000 0.616 74 G N 1.335 110.260 108.800 0.207 0.000 2.690 74 G HA2 -0.411 3.680 3.960 0.107 0.000 0.334 74 G HA3 -0.411 3.610 3.960 0.101 0.000 0.334 74 G C -1.236 173.771 174.900 0.178 0.000 1.250 74 G CA 0.973 46.157 45.100 0.139 0.000 0.994 74 G HN -0.386 8.028 8.290 0.206 0.000 0.549 75 K N 1.380 121.893 120.400 0.189 0.000 2.675 75 K HA 0.306 4.898 4.320 0.454 0.000 0.224 75 K C -2.225 174.510 176.600 0.224 0.000 1.003 75 K CA -2.392 54.081 56.287 0.311 0.000 1.034 75 K CB 0.897 33.558 32.500 0.268 0.000 1.218 75 K HN -0.084 8.249 8.250 0.139 0.000 0.507 76 P HA -0.049 4.396 4.420 0.042 0.000 0.231 76 P C -1.055 176.145 177.300 -0.167 0.000 1.168 76 P CA 0.559 63.684 63.100 0.042 0.000 0.779 76 P CB 0.549 32.312 31.700 0.104 0.000 0.844 77 N N -1.244 117.154 118.700 -0.504 0.000 2.269 77 N HA 0.056 4.562 4.740 -0.390 0.000 0.304 77 N C -1.578 173.641 175.510 -0.484 0.000 1.072 77 N CA -0.792 51.835 53.050 -0.705 0.000 0.802 77 N CB 2.492 40.234 38.487 -1.241 0.000 1.348 77 N HN -0.406 7.617 8.380 -0.528 0.041 0.484 78 K N 3.515 123.765 120.400 -0.250 0.000 2.356 78 K HA 0.237 4.541 4.320 -0.027 0.000 0.243 78 K C -0.782 175.780 176.600 -0.064 0.000 1.072 78 K CA -0.499 55.731 56.287 -0.094 0.000 1.014 78 K CB -0.152 32.313 32.500 -0.058 0.000 1.523 78 K HN 0.325 8.436 8.250 -0.231 0.000 0.455 79 R N 3.603 124.107 120.500 0.007 0.000 2.795 79 R HA 0.312 4.665 4.340 0.021 0.000 0.275 79 R C 0.120 176.495 176.300 0.125 0.000 0.981 79 R CA -1.428 54.708 56.100 0.060 0.000 0.917 79 R CB 2.926 33.275 30.300 0.082 0.000 1.202 79 R HN -0.342 7.974 8.270 0.076 0.000 0.469 80 K N 2.692 123.145 120.400 0.089 0.000 2.026 80 K HA -0.301 4.066 4.320 0.078 0.000 0.208 80 K C 2.107 178.778 176.600 0.119 0.000 1.048 80 K CA 3.297 59.636 56.287 0.087 0.000 0.929 80 K CB -0.130 32.404 32.500 0.058 0.000 0.713 80 K HN 0.512 8.801 8.250 0.064 0.000 0.439 81 G N -1.442 107.433 108.800 0.126 0.000 2.408 81 G HA2 -0.133 3.888 3.960 0.101 0.000 0.215 81 G HA3 -0.133 3.889 3.960 0.103 0.000 0.215 81 G C 1.018 176.016 174.900 0.162 0.000 1.156 81 G CA 1.318 46.491 45.100 0.122 0.000 0.793 81 G HN 0.025 8.385 8.290 0.116 0.000 0.535 82 F N 3.156 123.141 119.950 0.059 0.000 2.051 82 F HA -0.258 4.317 4.527 0.081 0.000 0.296 82 F C 1.518 177.367 175.800 0.082 0.000 1.122 82 F CA 2.455 60.497 58.000 0.069 0.000 1.201 82 F CB 0.613 39.645 39.000 0.054 0.000 0.978 82 F HN -0.307 8.184 8.300 0.318 0.000 0.472 83 S N -0.509 115.429 115.700 0.397 0.000 2.383 83 S HA -0.379 4.287 4.470 0.326 0.000 0.227 83 S C 2.018 176.754 174.600 0.226 0.000 1.026 83 S CA 4.042 62.411 58.200 0.282 0.000 0.981 83 S CB -0.167 63.148 63.200 0.192 0.000 0.818 83 S HN 0.475 8.904 8.310 0.391 0.116 0.472 84 E N 2.562 122.889 120.200 0.212 0.000 2.047 84 E HA -0.300 4.298 4.350 0.412 0.000 0.191 84 E C 2.104 178.842 176.600 0.230 0.000 0.987 84 E CA 2.636 59.199 56.400 0.272 0.000 0.799 84 E CB -0.263 29.556 29.700 0.197 0.000 0.752 84 E HN -0.585 7.887 8.360 0.188 0.000 0.449 85 G N -0.899 107.974 108.800 0.123 0.000 2.402 85 G HA2 -0.227 3.807 3.960 0.123 0.000 0.216 85 G HA3 -0.227 3.763 3.960 0.050 0.000 0.216 85 G C 1.325 176.272 174.900 0.079 0.000 1.162 85 G CA 1.647 46.805 45.100 0.097 0.000 0.777 85 G HN -0.001 8.244 8.290 0.103 0.107 0.539 86 L N 0.587 121.789 121.223 -0.035 0.000 2.201 86 L HA -0.239 3.992 4.340 -0.181 0.000 0.212 86 L C 1.055 177.947 176.870 0.036 0.000 1.105 86 L CA 1.946 56.723 54.840 -0.106 0.000 0.775 86 L CB 0.056 41.984 42.059 -0.218 0.000 0.913 86 L HN 0.060 8.253 8.230 -0.062 0.000 0.440 87 W N -0.395 120.877 121.300 -0.048 0.000 2.381 87 W HA -0.357 4.277 4.660 -0.044 0.000 0.301 87 W C 1.442 177.950 176.519 -0.020 0.000 1.205 87 W CA 3.018 60.346 57.345 -0.027 0.000 1.285 87 W CB -0.203 29.259 29.460 0.004 0.000 1.133 87 W HN -0.019 8.131 8.180 0.286 0.202 0.521 88 E N -2.758 117.365 120.200 -0.128 0.000 2.209 88 E HA -0.361 3.692 4.350 -0.495 0.000 0.196 88 E C 2.274 178.759 176.600 -0.192 0.000 0.993 88 E CA 2.732 59.007 56.400 -0.208 0.000 0.819 88 E CB -0.741 29.033 29.700 0.122 0.000 0.745 88 E HN -0.288 8.124 8.360 0.088 0.000 0.477 89 I N -3.008 117.444 120.570 -0.198 0.000 2.852 89 I HA -0.143 3.765 4.170 -0.436 0.000 0.264 89 I C 1.818 177.731 176.117 -0.341 0.000 1.179 89 I CA -0.586 60.493 61.300 -0.369 0.000 1.480 89 I CB -0.460 37.266 38.000 -0.457 0.000 1.111 89 I HN -0.613 7.393 8.210 -0.101 0.144 0.441 90 E N 0.059 120.143 120.200 -0.193 0.000 2.338 90 E HA -0.314 3.946 4.350 -0.150 0.000 0.197 90 E C -0.148 176.405 176.600 -0.078 0.000 1.007 90 E CA 2.520 58.865 56.400 -0.091 0.000 0.849 90 E CB 0.168 29.938 29.700 0.117 0.000 0.774 90 E HN -0.071 7.986 8.360 -0.130 0.225 0.506 91 N N -4.124 114.487 118.700 -0.149 0.000 2.321 91 N HA 0.063 4.769 4.740 -0.057 0.000 0.242 91 N C -0.540 174.900 175.510 -0.116 0.000 1.141 91 N CA -0.830 52.148 53.050 -0.121 0.000 0.864 91 N CB -0.249 38.126 38.487 -0.187 0.000 1.100 91 N HN -0.776 7.420 8.380 -0.222 0.050 0.510 92 N N 1.260 119.888 118.700 -0.119 0.000 2.416 92 N HA -0.059 4.606 4.740 -0.125 0.000 0.246 92 N C -0.977 174.520 175.510 -0.022 0.000 1.260 92 N CA -0.445 52.554 53.050 -0.084 0.000 0.897 92 N CB -0.287 38.177 38.487 -0.039 0.000 1.110 92 N HN -0.590 7.613 8.380 -0.141 0.092 0.439 93 P HA 0.012 4.423 4.420 -0.015 0.000 0.215 93 P C -0.033 177.271 177.300 0.006 0.000 1.157 93 P CA 1.181 64.275 63.100 -0.011 0.000 0.856 93 P CB 0.491 32.179 31.700 -0.020 0.000 0.786 94 T N 1.629 116.193 114.554 0.017 0.000 3.945 94 T HA 0.050 4.398 4.350 -0.003 0.000 0.306 94 T C -1.440 173.280 174.700 0.033 0.000 1.475 94 T CA 0.303 62.406 62.100 0.006 0.000 1.177 94 T CB -0.779 68.071 68.868 -0.029 0.000 1.272 94 T HN 0.037 8.291 8.240 0.023 0.000 0.930 95 V N 4.228 124.166 119.914 0.040 0.000 2.334 95 V HA 0.141 4.316 4.120 0.092 0.000 0.281 95 V C -1.232 174.882 176.094 0.034 0.000 1.016 95 V CA -2.292 60.044 62.300 0.060 0.000 0.832 95 V CB 1.322 33.182 31.823 0.061 0.000 0.999 95 V HN -0.172 7.988 8.190 0.025 0.045 0.439 96 K N 9.747 130.165 120.400 0.030 0.000 2.155 96 K HA 0.028 4.358 4.320 0.017 0.000 0.240 96 K C -1.242 175.379 176.600 0.036 0.000 1.193 96 K CA -1.725 54.577 56.287 0.024 0.000 1.104 96 K CB -2.648 29.862 32.500 0.016 0.000 1.558 96 K HN 0.551 8.820 8.250 0.032 0.000 0.313 97 A N 3.013 125.852 122.820 0.030 0.000 2.435 97 A HA -0.284 4.048 4.320 0.020 0.000 0.686 97 A C -0.365 177.232 177.584 0.022 0.000 0.138 97 A CA 0.446 52.499 52.037 0.027 0.000 0.025 97 A CB -0.254 18.766 19.000 0.034 0.000 3.974 97 A HN -0.010 8.109 8.150 0.026 0.047 0.548 98 S N 1.780 117.480 115.700 0.001 0.000 2.453 98 S HA -0.188 4.275 4.470 -0.012 0.000 0.231 98 S C 1.300 175.845 174.600 -0.092 0.000 1.005 98 S CA 1.754 59.937 58.200 -0.029 0.000 0.949 98 S CB -0.266 62.915 63.200 -0.032 0.000 0.774 98 S HN 0.407 8.719 8.310 0.002 0.000 0.510 99 G N 0.937 109.700 108.800 -0.061 0.000 3.008 99 G HA2 -0.058 3.733 3.960 -0.281 0.000 0.272 99 G HA3 -0.058 3.910 3.960 0.013 0.000 0.272 99 G C -1.322 173.605 174.900 0.045 0.000 0.764 99 G CA -0.146 44.901 45.100 -0.088 0.000 2.029 99 G HN -0.054 8.192 8.290 -0.017 0.033 0.587 100 Y N 0.000 120.313 120.300 0.022 0.000 2.660 100 Y HA 0.000 4.563 4.550 0.022 0.000 0.201 100 Y CA 0.000 58.112 58.100 0.020 0.000 1.940 100 Y CB 0.000 38.465 38.460 0.008 0.000 1.050 100 Y HN 0.000 8.006 8.280 -0.368 0.053 0.758