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 1hzl_30_A DATA FIRST_RESID 1 DATA SEQUENCE APAFSVSPAS GLSDGQSVSV SVSGAAAGET YYIAQcAPVG GQDAcNPATA DATA SEQUENCE TSFTTDASGA ASFSFVVRKS YTGSTPEGTP VGSVDcATAA cNLGAGNSGL DATA SEQUENCE DLGHVALTFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 4.310 4.320 -0.017 0.000 0.244 1 A C 0.000 177.587 177.584 0.004 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 P HA 0.159 4.590 4.420 0.020 0.000 0.293 2 P C -1.692 175.636 177.300 0.047 0.000 1.298 2 P CA -0.586 62.522 63.100 0.013 0.000 0.757 2 P CB 0.984 32.676 31.700 -0.014 0.000 1.262 3 A N -1.226 121.638 122.820 0.075 0.000 2.311 3 A HA 0.311 4.690 4.320 0.099 0.000 0.334 3 A C -2.001 175.713 177.584 0.218 0.000 1.139 3 A CA -0.561 51.541 52.037 0.108 0.000 0.830 3 A CB 2.725 21.767 19.000 0.069 0.000 1.234 3 A HN 0.058 8.250 8.150 0.070 0.000 0.483 4 F N 1.642 121.588 119.950 -0.006 0.000 2.881 4 F HA 0.332 4.854 4.527 -0.008 0.000 0.348 4 F C -2.180 173.601 175.800 -0.032 0.000 1.240 4 F CA -0.603 57.390 58.000 -0.012 0.000 1.130 4 F CB 2.415 41.414 39.000 -0.001 0.000 1.417 4 F HN 0.261 8.657 8.300 0.160 0.000 0.585 5 S N 7.452 122.792 115.700 -0.601 0.000 2.588 5 S HA 0.460 4.609 4.470 -0.535 0.000 0.275 5 S C -2.640 171.607 174.600 -0.588 0.000 1.130 5 S CA -0.976 56.904 58.200 -0.535 0.000 0.855 5 S CB 3.927 66.976 63.200 -0.251 0.000 1.116 5 S HN 0.190 8.218 8.310 -0.470 0.000 0.472 6 V N 0.160 119.806 119.914 -0.447 0.000 2.864 6 V HA 0.220 4.103 4.120 -0.395 0.000 0.314 6 V C -0.688 175.266 176.094 -0.234 0.000 1.073 6 V CA -2.540 59.544 62.300 -0.359 0.000 0.956 6 V CB 2.911 34.536 31.823 -0.329 0.000 1.023 6 V HN 0.128 8.095 8.190 -0.371 0.000 0.435 7 S N 5.816 121.397 115.700 -0.198 0.000 2.472 7 S HA -0.061 4.328 4.470 -0.136 0.000 0.213 7 S C -1.169 173.353 174.600 -0.131 0.000 1.064 7 S CA 2.612 60.725 58.200 -0.146 0.000 1.144 7 S CB -0.925 62.197 63.200 -0.129 0.000 1.085 7 S HN 0.047 8.229 8.310 -0.213 0.000 0.405 8 P HA 0.032 4.389 4.420 -0.105 0.000 0.279 8 P C -1.908 175.314 177.300 -0.130 0.000 1.276 8 P CA -0.332 62.697 63.100 -0.119 0.000 0.801 8 P CB 0.900 32.528 31.700 -0.120 0.000 1.127 9 A N -4.005 118.740 122.820 -0.124 0.000 2.556 9 A HA 0.132 4.374 4.320 -0.131 0.000 0.208 9 A C -2.313 175.206 177.584 -0.109 0.000 1.156 9 A CA 0.391 52.356 52.037 -0.119 0.000 1.290 9 A CB 0.597 19.535 19.000 -0.105 0.000 1.169 9 A HN 0.164 8.244 8.150 -0.116 0.000 0.468 10 S N -3.545 112.079 115.700 -0.127 0.000 2.567 10 S HA 0.053 4.466 4.470 -0.095 0.000 0.270 10 S C -0.266 174.256 174.600 -0.131 0.000 1.152 10 S CA -1.060 57.076 58.200 -0.106 0.000 0.835 10 S CB 2.357 65.517 63.200 -0.066 0.000 1.115 10 S HN -0.697 7.528 8.310 -0.142 0.000 0.459 11 G N 0.577 109.313 108.800 -0.106 0.000 2.390 11 G HA2 -0.372 3.745 3.960 -0.056 0.000 0.299 11 G HA3 -0.372 3.546 3.960 -0.071 0.000 0.299 11 G C -0.640 174.153 174.900 -0.177 0.000 1.002 11 G CA 1.188 46.230 45.100 -0.097 0.000 0.979 11 G HN 0.055 8.303 8.290 -0.070 0.000 0.513 12 L N -2.532 118.477 121.223 -0.356 0.000 2.671 12 L HA 0.356 4.597 4.340 -0.337 -0.103 0.188 12 L C 0.136 176.765 176.870 -0.403 0.000 1.165 12 L CA -0.203 54.325 54.840 -0.520 0.000 0.926 12 L CB 1.078 42.536 42.059 -1.002 0.000 1.664 12 L HN -0.341 7.539 8.230 -0.400 0.110 0.512 13 S N -4.417 111.068 115.700 -0.357 0.000 2.578 13 S HA 0.059 4.715 4.470 0.309 0.000 0.272 13 S C -2.212 172.558 174.600 0.284 0.000 1.145 13 S CA -0.592 57.664 58.200 0.093 0.000 0.835 13 S CB 3.083 66.298 63.200 0.026 0.000 1.104 13 S HN -0.176 7.878 8.310 -0.479 -0.031 0.458 14 D N 0.703 121.313 120.400 0.350 0.000 2.455 14 D HA -0.329 4.572 4.640 0.342 -0.056 0.241 14 D C 1.192 177.560 176.300 0.113 0.000 1.138 14 D CA 2.371 56.518 54.000 0.244 0.000 0.877 14 D CB 0.448 41.327 40.800 0.132 0.000 1.187 14 D HN 0.113 8.670 8.370 0.312 0.000 0.451 15 G N 6.877 115.718 108.800 0.068 0.000 2.320 15 G HA2 -0.530 3.418 3.960 -0.020 0.000 0.242 15 G HA3 -0.530 3.436 3.960 0.010 0.000 0.242 15 G C -0.616 174.272 174.900 -0.020 0.000 1.033 15 G CA -0.169 44.934 45.100 0.005 0.000 0.620 15 G HN 0.342 8.682 8.290 0.083 0.000 0.517 16 Q N 1.346 121.141 119.800 -0.007 0.000 2.283 16 Q HA -0.177 4.135 4.340 -0.046 0.000 0.301 16 Q C -1.138 174.817 176.000 -0.075 0.000 1.063 16 Q CA 0.500 56.275 55.803 -0.048 0.000 0.952 16 Q CB 0.732 29.424 28.738 -0.076 0.000 1.166 16 Q HN -0.578 7.594 8.270 0.033 0.118 0.381 17 S N 2.572 118.226 115.700 -0.077 0.000 2.449 17 S HA 0.331 4.863 4.470 -0.118 -0.132 0.310 17 S C -0.301 174.254 174.600 -0.075 0.000 1.096 17 S CA -1.279 56.868 58.200 -0.088 0.000 1.095 17 S CB 1.125 64.279 63.200 -0.075 0.000 1.007 17 S HN -0.014 8.257 8.310 -0.065 0.000 0.474 18 V N 1.661 121.537 119.914 -0.064 0.000 2.769 18 V HA 0.453 4.516 4.120 -0.094 0.000 0.312 18 V C -1.577 174.444 176.094 -0.121 0.000 1.058 18 V CA -2.470 59.779 62.300 -0.086 0.000 0.952 18 V CB 2.649 34.422 31.823 -0.083 0.000 1.019 18 V HN 0.137 8.304 8.190 -0.038 0.000 0.445 19 S N 2.926 118.535 115.700 -0.152 0.000 2.411 19 S HA 0.222 4.701 4.470 -0.220 -0.141 0.304 19 S C 0.303 174.713 174.600 -0.318 0.000 1.098 19 S CA -0.862 57.212 58.200 -0.210 0.000 1.068 19 S CB -0.359 62.755 63.200 -0.144 0.000 1.032 19 S HN 0.238 8.467 8.310 -0.134 0.000 0.511 20 V N 8.563 128.159 119.914 -0.531 0.000 3.083 20 V HA 0.124 4.061 4.120 -0.485 -0.108 0.306 20 V C -1.084 174.680 176.094 -0.550 0.000 1.077 20 V CA -0.073 61.852 62.300 -0.623 0.000 1.073 20 V CB 1.795 33.105 31.823 -0.856 0.000 1.081 20 V HN 0.164 7.968 8.190 -0.643 0.000 0.474 21 S N 1.230 116.713 115.700 -0.362 0.000 2.626 21 S HA 0.368 4.936 4.470 -0.052 -0.129 0.275 21 S C -1.508 173.105 174.600 0.021 0.000 1.175 21 S CA -0.437 57.690 58.200 -0.122 0.000 0.982 21 S CB 1.981 65.115 63.200 -0.110 0.000 1.093 21 S HN 0.056 8.107 8.310 -0.433 0.000 0.472 22 V N 5.065 125.105 119.914 0.209 0.000 2.881 22 V HA 0.492 4.916 4.120 0.342 -0.099 0.316 22 V C -0.763 175.460 176.094 0.216 0.000 1.070 22 V CA -1.632 60.859 62.300 0.320 0.000 0.976 22 V CB 2.931 35.046 31.823 0.486 0.000 1.038 22 V HN -0.194 8.040 8.190 0.244 0.103 0.446 23 S N 1.630 117.434 115.700 0.173 0.000 2.656 23 S HA 0.434 4.984 4.470 0.133 0.000 0.273 23 S C 0.270 174.926 174.600 0.095 0.000 1.168 23 S CA -1.934 56.338 58.200 0.121 0.000 0.817 23 S CB 2.188 65.438 63.200 0.083 0.000 1.146 23 S HN 0.228 8.649 8.310 0.185 0.000 0.475 24 G N -0.422 108.423 108.800 0.076 0.000 2.205 24 G HA2 -0.508 3.481 3.960 0.048 0.000 0.261 24 G HA3 -0.508 3.479 3.960 0.045 0.000 0.261 24 G C -0.737 174.196 174.900 0.055 0.000 0.980 24 G CA 0.819 45.951 45.100 0.054 0.000 0.632 24 G HN 0.563 8.898 8.290 0.076 0.000 0.533 25 A N 1.384 124.254 122.820 0.082 0.000 2.791 25 A HA -0.068 4.287 4.320 0.058 0.000 0.212 25 A C -1.425 176.230 177.584 0.118 0.000 1.976 25 A CA -0.062 52.040 52.037 0.108 0.000 0.920 25 A CB 0.941 20.068 19.000 0.211 0.000 1.800 25 A HN -0.488 7.623 8.150 0.105 0.102 0.773 26 A N -2.550 120.362 122.820 0.153 0.000 2.547 26 A HA 0.122 4.487 4.320 0.074 0.000 0.298 26 A C -1.816 175.805 177.584 0.062 0.000 1.062 26 A CA -0.276 51.815 52.037 0.090 0.000 0.748 26 A CB 2.104 21.147 19.000 0.073 0.000 1.288 26 A HN 0.164 8.454 8.150 0.233 0.000 0.396 27 A N 3.062 125.904 122.820 0.037 0.000 2.567 27 A HA -0.228 4.119 4.320 -0.005 -0.030 0.240 27 A C 0.737 178.305 177.584 -0.027 0.000 1.053 27 A CA 1.356 53.394 52.037 0.002 0.000 0.755 27 A CB -0.340 18.664 19.000 0.007 0.000 0.978 27 A HN 0.650 8.871 8.150 0.042 -0.046 0.507 28 G N 3.565 112.323 108.800 -0.070 0.000 2.151 28 G HA2 -0.282 3.626 3.960 -0.087 0.000 0.140 28 G HA3 -0.282 3.644 3.960 -0.057 0.000 0.140 28 G C -1.287 173.527 174.900 -0.144 0.000 1.020 28 G CA -0.415 44.633 45.100 -0.086 0.000 0.688 28 G HN 0.540 8.775 8.290 -0.090 0.000 0.500 29 E N -0.259 119.796 120.200 -0.242 0.000 2.366 29 E HA 0.339 4.484 4.350 -0.341 0.000 0.278 29 E C -1.873 174.228 176.600 -0.831 0.000 0.923 29 E CA -1.167 54.969 56.400 -0.439 0.000 0.761 29 E CB 3.958 33.459 29.700 -0.331 0.000 1.231 29 E HN -0.514 7.710 8.360 -0.225 0.000 0.443 30 T N 2.809 116.806 114.554 -0.928 0.000 2.824 30 T HA 0.434 4.233 4.350 -1.144 -0.136 0.282 30 T C -1.325 172.588 174.700 -1.311 0.000 0.993 30 T CA -0.860 60.584 62.100 -1.094 0.000 0.967 30 T CB 1.396 69.848 68.868 -0.695 0.000 0.960 30 T HN 0.186 8.015 8.240 -0.685 0.000 0.441 31 Y N 4.258 123.947 120.300 -1.017 0.000 2.468 31 Y HA 0.157 4.465 4.550 -0.404 0.000 0.342 31 Y C -1.480 173.991 175.900 -0.714 0.000 1.021 31 Y CA -1.549 56.096 58.100 -0.758 0.000 1.079 31 Y CB 2.325 40.396 38.460 -0.649 0.000 1.226 31 Y HN 0.571 7.795 8.280 -1.761 0.000 0.460 32 Y N -0.413 119.895 120.300 0.012 0.000 2.313 32 Y HA 0.350 5.125 4.550 0.087 -0.173 0.332 32 Y C -0.403 175.619 175.900 0.204 0.000 1.071 32 Y CA -0.387 57.768 58.100 0.092 0.000 1.169 32 Y CB 1.046 39.533 38.460 0.044 0.000 1.192 32 Y HN -0.071 8.480 8.280 0.451 0.000 0.487 33 I N 3.146 123.931 120.570 0.358 0.000 2.433 33 I HA 0.593 4.982 4.170 0.139 -0.136 0.292 33 I C -2.529 173.599 176.117 0.018 0.000 1.001 33 I CA -2.412 58.987 61.300 0.165 0.000 1.119 33 I CB 2.814 40.886 38.000 0.121 0.000 1.289 33 I HN -0.146 8.271 8.210 0.345 0.000 0.438 34 A N 6.607 129.398 122.820 -0.049 0.000 2.608 34 A HA 0.501 4.934 4.320 0.070 -0.071 0.292 34 A C -2.797 174.788 177.584 0.001 0.000 1.066 34 A CA -0.484 51.564 52.037 0.018 0.000 0.676 34 A CB 3.441 22.512 19.000 0.118 0.000 1.277 34 A HN 0.197 8.326 8.150 -0.035 0.000 0.413 35 Q N -0.356 119.481 119.800 0.061 0.000 2.299 35 Q HA 0.179 4.520 4.340 0.001 0.000 0.246 35 Q C -1.713 174.235 176.000 -0.086 0.000 0.935 35 Q CA -0.178 55.611 55.803 -0.023 0.000 0.887 35 Q CB 1.542 30.249 28.738 -0.052 0.000 1.223 35 Q HN 0.302 8.677 8.270 0.175 0.000 0.439 36 c N 1.411 120.016 118.600 0.009 0.000 3.307 36 c HA 0.652 5.410 4.570 0.184 -0.077 0.350 36 c C -2.162 172.075 174.090 0.245 0.000 1.549 36 c CA -1.321 55.097 56.329 0.149 0.000 1.396 36 c CB 4.840 47.457 42.510 0.177 0.000 1.970 36 c HN -0.096 8.146 8.230 0.019 0.000 0.441 37 A N -1.910 121.078 122.820 0.281 0.000 2.521 37 A HA 0.433 4.868 4.320 0.192 0.000 0.298 37 A C -3.644 174.030 177.584 0.149 0.000 1.044 37 A CA -0.718 51.455 52.037 0.226 0.000 0.911 37 A CB 1.327 20.505 19.000 0.296 0.000 1.376 37 A HN 0.594 8.900 8.150 0.260 0.000 0.392 38 P HA 0.042 4.603 4.420 0.077 -0.095 0.274 38 P C -1.257 176.075 177.300 0.054 0.000 1.256 38 P CA -0.630 62.519 63.100 0.082 0.000 0.795 38 P CB 1.111 32.859 31.700 0.080 0.000 1.038 39 V N -0.677 119.258 119.914 0.035 0.000 2.570 39 V HA 0.176 4.307 4.120 0.018 0.000 0.271 39 V C 0.749 176.852 176.094 0.015 0.000 1.005 39 V CA -0.338 61.973 62.300 0.018 0.000 1.111 39 V CB 0.942 32.768 31.823 0.005 0.000 1.259 39 V HN -0.154 8.057 8.190 0.035 0.000 0.571 40 G N 5.121 113.933 108.800 0.020 0.000 2.396 40 G HA2 -0.283 3.688 3.960 0.019 0.000 0.288 40 G HA3 -0.283 3.685 3.960 0.013 0.000 0.288 40 G C -0.686 174.221 174.900 0.012 0.000 0.926 40 G CA 0.881 45.990 45.100 0.016 0.000 1.211 40 G HN 0.430 8.736 8.290 0.027 0.000 0.496 41 G N -1.429 107.379 108.800 0.013 0.000 4.455 41 G HA2 -0.113 3.852 3.960 0.008 0.000 0.182 41 G HA3 -0.113 3.851 3.960 0.007 0.000 0.182 41 G C -1.263 173.643 174.900 0.011 0.000 1.631 41 G CA 0.090 45.196 45.100 0.009 0.000 0.878 41 G HN -0.146 8.155 8.290 0.018 0.000 0.295 42 Q N 0.478 120.285 119.800 0.013 0.000 3.106 42 Q HA 0.439 4.786 4.340 0.012 0.000 0.247 42 Q C -2.197 173.818 176.000 0.025 0.000 1.033 42 Q CA -1.375 54.437 55.803 0.015 0.000 0.888 42 Q CB 2.512 31.257 28.738 0.011 0.000 1.586 42 Q HN -0.074 8.204 8.270 0.012 0.000 0.482 43 D N -2.380 118.038 120.400 0.030 0.000 2.863 43 D HA 0.198 4.874 4.640 0.060 0.000 0.245 43 D C -2.332 174.004 176.300 0.061 0.000 1.211 43 D CA -0.486 53.544 54.000 0.050 0.000 0.888 43 D CB 2.597 43.424 40.800 0.045 0.000 1.483 43 D HN 0.065 8.450 8.370 0.024 0.000 0.533 44 A N 3.933 126.804 122.820 0.085 0.000 2.304 44 A HA 0.385 4.754 4.320 0.081 0.000 0.314 44 A C -2.048 175.654 177.584 0.195 0.000 1.187 44 A CA -1.489 50.610 52.037 0.103 0.000 0.810 44 A CB 2.365 21.397 19.000 0.054 0.000 1.183 44 A HN -0.153 8.054 8.150 0.094 0.000 0.487 45 c N 2.126 120.838 118.600 0.186 0.000 2.451 45 c HA 0.061 4.771 4.570 0.234 0.000 0.391 45 c C -0.957 173.293 174.090 0.267 0.000 1.286 45 c CA -0.303 56.153 56.329 0.212 0.000 1.935 45 c CB 3.554 46.139 42.510 0.125 0.000 2.188 45 c HN 0.030 8.230 8.230 0.135 0.110 0.523 46 N N 0.374 119.173 118.700 0.165 0.000 2.426 46 N HA 0.512 5.441 4.740 0.316 0.000 0.257 46 N C -0.765 174.824 175.510 0.133 0.000 1.002 46 N CA -1.807 51.338 53.050 0.158 0.000 0.942 46 N CB 1.631 40.081 38.487 -0.063 0.000 1.112 46 N HN -0.277 8.154 8.380 0.085 0.000 0.499 47 P HA -0.030 4.445 4.420 0.093 0.000 0.241 47 P C -0.583 176.777 177.300 0.100 0.000 1.191 47 P CA 0.611 63.772 63.100 0.102 0.000 0.771 47 P CB 0.258 32.010 31.700 0.086 0.000 0.929 48 A N -0.363 122.522 122.820 0.108 0.000 1.878 48 A HA -0.038 4.331 4.320 0.082 0.000 0.213 48 A C -0.039 177.611 177.584 0.110 0.000 1.192 48 A CA 1.896 53.989 52.037 0.094 0.000 0.619 48 A CB -0.180 18.871 19.000 0.086 0.000 0.837 48 A HN 0.286 8.451 8.150 0.122 0.058 0.446 49 T N -3.056 111.580 114.554 0.136 0.000 4.058 49 T HA -0.033 4.433 4.350 0.192 0.000 0.252 49 T C -1.630 173.225 174.700 0.258 0.000 1.264 49 T CA -0.708 61.524 62.100 0.221 0.000 1.094 49 T CB -1.661 67.384 68.868 0.295 0.000 1.316 49 T HN -0.336 7.977 8.240 0.121 0.000 0.872 50 A N 2.740 125.679 122.820 0.199 0.000 2.937 50 A HA 0.400 4.852 4.320 0.221 0.000 0.338 50 A C -0.907 176.805 177.584 0.214 0.000 1.273 50 A CA -1.101 51.059 52.037 0.205 0.000 0.937 50 A CB 0.093 19.187 19.000 0.157 0.000 1.133 50 A HN -0.509 7.675 8.150 0.164 0.064 0.491 51 T N 2.192 116.883 114.554 0.229 0.000 2.925 51 T HA 0.205 4.634 4.350 0.131 0.000 0.285 51 T C -1.231 173.540 174.700 0.117 0.000 1.021 51 T CA -2.111 60.087 62.100 0.165 0.000 1.042 51 T CB 1.750 70.723 68.868 0.175 0.000 1.037 51 T HN -0.467 7.933 8.240 0.267 0.000 0.481 52 S N 5.116 120.800 115.700 -0.028 0.000 2.474 52 S HA 0.404 4.814 4.470 -0.374 -0.164 0.321 52 S C -1.038 173.421 174.600 -0.235 0.000 1.080 52 S CA -1.398 56.623 58.200 -0.299 0.000 1.106 52 S CB 1.063 63.958 63.200 -0.509 0.000 0.984 52 S HN 0.029 8.329 8.310 -0.017 0.000 0.464 53 F N 4.304 124.034 119.950 -0.367 0.000 2.458 53 F HA 0.473 4.805 4.527 -0.325 0.000 0.336 53 F C -1.730 173.884 175.800 -0.310 0.000 1.114 53 F CA -1.662 56.117 58.000 -0.369 0.000 0.987 53 F CB 1.595 40.235 39.000 -0.600 0.000 1.130 53 F HN 0.267 8.332 8.300 -0.392 0.000 0.458 54 T N 4.865 119.232 114.554 -0.312 0.000 2.918 54 T HA 0.544 4.672 4.350 -0.641 -0.162 0.283 54 T C 0.369 175.008 174.700 -0.102 0.000 1.001 54 T CA -0.425 61.457 62.100 -0.364 0.000 1.041 54 T CB 2.042 70.755 68.868 -0.258 0.000 1.028 54 T HN 0.207 8.349 8.240 -0.164 0.000 0.511 55 T N 2.000 116.499 114.554 -0.091 0.000 2.771 55 T HA 0.019 4.570 4.350 0.207 -0.077 0.290 55 T C -0.236 174.497 174.700 0.054 0.000 1.005 55 T CA -0.517 61.638 62.100 0.091 0.000 0.944 55 T CB 0.716 69.659 68.868 0.125 0.000 1.147 55 T HN -0.191 7.910 8.240 -0.232 0.000 0.534 56 D N 0.063 120.512 120.400 0.080 0.000 2.560 56 D HA 0.134 4.796 4.640 0.037 0.000 0.277 56 D C 1.489 177.812 176.300 0.038 0.000 1.194 56 D CA -0.544 53.488 54.000 0.053 0.000 1.092 56 D CB 1.686 42.527 40.800 0.069 0.000 1.169 56 D HN -0.453 7.993 8.370 0.112 -0.008 0.607 57 A N -0.720 122.118 122.820 0.031 0.000 1.933 57 A HA -0.200 4.129 4.320 0.015 0.000 0.218 57 A C 0.970 178.572 177.584 0.031 0.000 1.175 57 A CA 2.896 54.947 52.037 0.023 0.000 0.628 57 A CB -0.252 18.759 19.000 0.019 0.000 0.814 57 A HN 0.268 8.437 8.150 0.031 0.000 0.444 58 S N -3.976 111.748 115.700 0.040 0.000 2.710 58 S HA -0.051 4.441 4.470 0.037 0.000 0.224 58 S C 0.346 174.982 174.600 0.060 0.000 0.948 58 S CA -0.856 57.370 58.200 0.044 0.000 0.949 58 S CB -0.574 62.652 63.200 0.044 0.000 0.778 58 S HN -0.227 8.095 8.310 0.043 0.014 0.498 59 G N -0.141 108.700 108.800 0.067 0.000 2.273 59 G HA2 -0.379 3.629 3.960 0.098 0.000 0.280 59 G HA3 -0.379 3.747 3.960 0.091 -0.111 0.280 59 G C -2.473 172.505 174.900 0.130 0.000 1.047 59 G CA 0.414 45.572 45.100 0.097 0.000 0.869 59 G HN -0.218 7.891 8.290 0.056 0.215 0.502 60 A N -3.511 119.386 122.820 0.128 0.000 2.384 60 A HA 0.641 5.157 4.320 0.169 -0.095 0.312 60 A C -2.355 175.347 177.584 0.195 0.000 1.113 60 A CA -1.547 50.581 52.037 0.152 0.000 0.779 60 A CB 3.226 22.290 19.000 0.106 0.000 1.307 60 A HN -0.609 7.592 8.150 0.106 0.013 0.436 61 A N 0.000 122.967 122.820 0.245 0.000 2.566 61 A HA 0.730 5.206 4.320 0.259 0.000 0.292 61 A C -1.993 175.757 177.584 0.276 0.000 1.112 61 A CA -1.117 51.105 52.037 0.308 0.000 0.707 61 A CB 3.399 22.700 19.000 0.501 0.000 1.302 61 A HN 0.408 8.696 8.150 0.231 0.000 0.409 62 S N -2.451 113.455 115.700 0.345 0.000 2.581 62 S HA 0.549 5.232 4.470 0.048 -0.184 0.306 62 S C -1.328 173.455 174.600 0.305 0.000 1.080 62 S CA 0.023 58.343 58.200 0.200 0.000 0.925 62 S CB 1.409 64.658 63.200 0.082 0.000 1.128 62 S HN 0.008 8.559 8.310 0.403 0.000 0.451 63 F N 0.185 120.110 119.950 -0.041 0.000 2.789 63 F HA 0.428 4.956 4.527 0.002 0.000 0.319 63 F C -2.610 173.192 175.800 0.003 0.000 1.168 63 F CA -2.024 55.968 58.000 -0.012 0.000 0.934 63 F CB 1.309 40.301 39.000 -0.013 0.000 1.375 63 F HN 0.180 8.026 8.300 -0.755 0.000 0.480 64 S N 0.309 116.076 115.700 0.112 0.000 2.422 64 S HA 0.385 4.948 4.470 -0.106 -0.157 0.308 64 S C -1.347 173.356 174.600 0.173 0.000 1.097 64 S CA -0.097 58.115 58.200 0.020 0.000 1.099 64 S CB 0.379 63.601 63.200 0.037 0.000 0.976 64 S HN -0.055 8.416 8.310 0.268 0.000 0.471 65 F N 7.705 127.612 119.950 -0.073 0.000 2.467 65 F HA 0.377 4.995 4.527 0.151 0.000 0.336 65 F C -2.500 173.306 175.800 0.009 0.000 1.123 65 F CA -1.258 56.772 58.000 0.051 0.000 0.964 65 F CB 3.232 42.266 39.000 0.056 0.000 1.136 65 F HN 0.445 8.768 8.300 0.039 0.000 0.447 66 V N 6.499 125.932 119.914 -0.801 0.000 3.083 66 V HA 0.226 4.290 4.120 -0.316 -0.133 0.306 66 V C -0.718 174.889 176.094 -0.811 0.000 1.077 66 V CA 0.001 61.952 62.300 -0.582 0.000 1.073 66 V CB 1.199 32.802 31.823 -0.367 0.000 1.081 66 V HN 0.192 7.939 8.190 -0.737 0.000 0.474 67 V N -3.181 116.559 119.914 -0.289 0.000 3.158 67 V HA 0.526 4.589 4.120 -0.095 0.000 0.311 67 V C -2.166 173.972 176.094 0.073 0.000 1.181 67 V CA -3.242 59.035 62.300 -0.039 0.000 1.054 67 V CB 3.504 35.433 31.823 0.176 0.000 1.085 67 V HN -0.021 8.066 8.190 -0.171 0.000 0.446 68 R N 0.001 120.582 120.500 0.136 0.000 2.575 68 R HA 0.262 4.773 4.340 0.096 -0.113 0.292 68 R C -0.028 176.191 176.300 -0.135 0.000 1.246 68 R CA -1.067 55.069 56.100 0.061 0.000 0.973 68 R CB 1.413 31.724 30.300 0.019 0.000 1.187 68 R HN 0.247 8.611 8.270 0.157 0.000 0.478 69 K N 3.931 124.119 120.400 -0.353 0.000 2.049 69 K HA -0.338 1.766 4.320 -3.694 0.000 0.219 69 K C -0.209 176.062 176.600 -0.548 0.000 1.056 69 K CA 2.914 58.413 56.287 -1.314 0.000 0.946 69 K CB 0.127 32.331 32.500 -0.493 0.000 0.723 69 K HN 0.485 8.797 8.250 0.103 0.000 0.453 70 S N -3.954 111.633 115.700 -0.188 0.000 2.565 70 S HA 0.108 4.619 4.470 -0.080 -0.089 0.290 70 S C -1.831 172.847 174.600 0.131 0.000 1.150 70 S CA -0.788 57.383 58.200 -0.049 0.000 1.058 70 S CB 1.898 65.055 63.200 -0.072 0.000 1.032 70 S HN -0.302 7.922 8.310 -0.144 0.000 0.510 71 Y N -0.024 120.226 120.300 -0.084 0.000 2.457 71 Y HA 0.181 4.713 4.550 -0.030 0.000 0.322 71 Y C -2.004 173.883 175.900 -0.020 0.000 1.218 71 Y CA -1.162 56.915 58.100 -0.038 0.000 1.116 71 Y CB 1.379 39.825 38.460 -0.022 0.000 1.335 71 Y HN 0.137 8.263 8.280 -0.258 0.000 0.452 72 T N 4.643 119.146 114.554 -0.084 0.000 2.853 72 T HA -0.122 4.094 4.350 -0.223 0.000 0.298 72 T C 0.091 174.722 174.700 -0.114 0.000 0.978 72 T CA 1.036 63.050 62.100 -0.143 0.000 1.152 72 T CB 0.134 68.988 68.868 -0.024 0.000 0.914 72 T HN 0.122 8.393 8.240 0.051 0.000 0.539 73 G N 2.550 111.218 108.800 -0.219 0.000 2.562 73 G HA2 0.225 4.414 3.960 0.158 0.000 0.275 73 G HA3 0.225 4.134 3.960 -0.086 0.000 0.275 73 G C -2.085 172.837 174.900 0.036 0.000 1.196 73 G CA -1.243 43.834 45.100 -0.039 0.000 0.908 73 G HN -0.186 7.941 8.290 -0.272 0.000 0.524 74 S N -1.240 114.508 115.700 0.081 0.000 2.467 74 S HA 0.041 4.675 4.470 0.033 -0.144 0.320 74 S C -0.083 174.553 174.600 0.060 0.000 0.940 74 S CA -0.265 57.969 58.200 0.056 0.000 0.896 74 S CB 1.636 64.870 63.200 0.058 0.000 1.172 74 S HN -0.667 7.708 8.310 0.124 0.010 0.450 75 T N 3.749 118.327 114.554 0.041 0.000 2.923 75 T HA -0.020 4.452 4.350 0.041 -0.098 0.309 75 T C 0.489 175.205 174.700 0.026 0.000 1.059 75 T CA -0.428 61.692 62.100 0.033 0.000 1.133 75 T CB -0.684 68.194 68.868 0.018 0.000 1.053 75 T HN 0.221 8.480 8.240 0.031 0.000 0.530 76 P HA -0.047 4.379 4.420 0.010 0.000 0.230 76 P C -0.031 177.257 177.300 -0.020 0.000 1.158 76 P CA 1.579 64.678 63.100 -0.002 0.000 0.769 76 P CB 0.221 31.910 31.700 -0.018 0.000 0.807 77 E N -1.639 118.553 120.200 -0.014 0.000 2.152 77 E HA -0.109 4.223 4.350 -0.030 0.000 0.192 77 E C 0.320 176.912 176.600 -0.012 0.000 0.983 77 E CA 0.655 57.044 56.400 -0.019 0.000 0.818 77 E CB 0.208 29.900 29.700 -0.013 0.000 0.758 77 E HN -0.171 8.120 8.360 -0.005 0.066 0.467 78 G N -0.838 107.960 108.800 -0.003 0.000 2.743 78 G HA2 -0.168 3.795 3.960 0.005 0.000 0.192 78 G HA3 -0.168 3.790 3.960 -0.002 0.000 0.192 78 G C -1.070 173.833 174.900 0.004 0.000 1.077 78 G CA -0.192 44.908 45.100 0.001 0.000 0.956 78 G HN -0.690 7.582 8.290 0.002 0.019 0.556 79 T N 0.904 115.463 114.554 0.009 0.000 3.291 79 T HA 0.256 4.610 4.350 0.006 0.000 0.344 79 T C -3.088 171.619 174.700 0.011 0.000 1.293 79 T CA -1.411 60.693 62.100 0.008 0.000 1.108 79 T CB 2.520 71.390 68.868 0.005 0.000 1.231 79 T HN -0.660 7.588 8.240 0.013 0.000 0.474 80 P HA 0.057 4.484 4.420 0.012 0.000 0.276 80 P C -1.569 175.732 177.300 0.001 0.000 1.235 80 P CA -0.413 62.691 63.100 0.007 0.000 0.772 80 P CB 0.646 32.348 31.700 0.003 0.000 0.871 81 V N 2.657 122.570 119.914 -0.002 0.000 3.455 81 V HA 0.245 4.362 4.120 -0.005 0.000 0.250 81 V C 0.272 176.353 176.094 -0.021 0.000 1.230 81 V CA -0.740 61.556 62.300 -0.007 0.000 1.105 81 V CB 1.065 32.888 31.823 -0.000 0.000 0.850 81 V HN 0.181 8.371 8.190 0.000 0.000 0.461 82 G N -0.769 108.011 108.800 -0.034 0.000 2.350 82 G HA2 -0.096 3.840 3.960 -0.041 0.000 0.276 82 G HA3 -0.096 3.834 3.960 -0.051 0.000 0.276 82 G C -2.921 171.926 174.900 -0.088 0.000 1.313 82 G CA -0.345 44.724 45.100 -0.051 0.000 0.903 82 G HN -0.867 7.405 8.290 -0.030 0.000 0.490 83 S N -0.858 114.777 115.700 -0.108 0.000 2.638 83 S HA 0.177 4.530 4.470 -0.195 0.000 0.298 83 S C -1.094 173.364 174.600 -0.237 0.000 1.111 83 S CA -0.745 57.354 58.200 -0.169 0.000 1.027 83 S CB 1.978 65.107 63.200 -0.118 0.000 1.064 83 S HN 0.070 8.328 8.310 -0.087 0.000 0.525 84 V N 1.729 121.405 119.914 -0.396 0.000 3.001 84 V HA 0.251 4.217 4.120 -0.257 0.000 0.314 84 V C -2.187 173.709 176.094 -0.330 0.000 1.099 84 V CA -1.021 61.027 62.300 -0.420 0.000 0.989 84 V CB 4.363 35.719 31.823 -0.778 0.000 1.040 84 V HN 0.016 7.924 8.190 -0.469 0.000 0.434 85 D N 1.770 122.055 120.400 -0.193 0.000 2.613 85 D HA 0.189 4.738 4.640 -0.151 0.000 0.230 85 D C -0.895 175.344 176.300 -0.102 0.000 1.365 85 D CA -1.002 52.916 54.000 -0.137 0.000 0.976 85 D CB 0.090 40.829 40.800 -0.101 0.000 1.415 85 D HN -0.138 8.140 8.370 -0.154 0.000 0.589 86 c N 1.989 120.493 118.600 -0.159 0.000 2.539 86 c HA -0.109 4.570 4.570 -0.012 -0.117 0.271 86 c C 1.098 175.165 174.090 -0.038 0.000 1.412 86 c CA 0.427 56.687 56.329 -0.115 0.000 1.729 86 c CB -1.740 40.551 42.510 -0.365 0.000 1.739 86 c HN 0.048 8.034 8.230 -0.235 0.102 0.570 87 A N -0.559 122.225 122.820 -0.060 0.000 1.958 87 A HA -0.262 4.086 4.320 0.047 0.000 0.221 87 A C 0.714 178.322 177.584 0.040 0.000 1.178 87 A CA 2.404 54.447 52.037 0.010 0.000 0.642 87 A CB -0.456 18.538 19.000 -0.011 0.000 0.816 87 A HN -0.011 7.997 8.150 -0.104 0.080 0.453 88 T N -4.843 109.725 114.554 0.023 0.000 3.407 88 T HA 0.049 4.426 4.350 0.046 0.000 0.308 88 T C -1.344 173.374 174.700 0.030 0.000 0.919 88 T CA -0.591 61.528 62.100 0.032 0.000 0.960 88 T CB 0.374 69.253 68.868 0.018 0.000 1.193 88 T HN -0.647 7.583 8.240 0.002 0.011 0.568 89 A N 0.703 123.540 122.820 0.029 0.000 2.373 89 A HA 0.232 4.568 4.320 0.028 0.000 0.291 89 A C -2.187 175.434 177.584 0.063 0.000 1.171 89 A CA -1.522 50.534 52.037 0.031 0.000 0.922 89 A CB 2.309 21.313 19.000 0.006 0.000 1.400 89 A HN -0.859 7.165 8.150 0.022 0.140 0.474 90 A N -1.444 121.416 122.820 0.066 0.000 2.312 90 A HA 0.170 4.551 4.320 0.102 0.000 0.328 90 A C -1.270 176.383 177.584 0.115 0.000 1.158 90 A CA -0.483 51.608 52.037 0.090 0.000 0.821 90 A CB 0.985 20.029 19.000 0.073 0.000 1.170 90 A HN 0.073 8.254 8.150 0.052 0.000 0.490 91 c N -0.534 118.150 118.600 0.140 0.000 3.291 91 c HA 0.382 5.051 4.570 0.165 0.000 0.316 91 c C -2.069 172.085 174.090 0.106 0.000 1.391 91 c CA -1.097 55.328 56.329 0.160 0.000 1.394 91 c CB 3.802 46.445 42.510 0.222 0.000 1.744 91 c HN 0.382 8.695 8.230 0.139 0.000 0.461 92 N N -0.034 118.700 118.700 0.057 0.000 2.554 92 N HA 0.276 5.138 4.740 -0.066 -0.162 0.271 92 N C -2.078 173.322 175.510 -0.184 0.000 1.081 92 N CA 0.414 53.405 53.050 -0.098 0.000 0.994 92 N CB 3.718 42.102 38.487 -0.171 0.000 1.641 92 N HN 0.220 8.654 8.380 0.089 0.000 0.511 93 L N 5.395 126.523 121.223 -0.158 0.000 2.371 93 L HA 0.251 4.565 4.340 -0.043 0.000 0.272 93 L C -2.051 174.738 176.870 -0.135 0.000 1.124 93 L CA -0.659 54.128 54.840 -0.090 0.000 0.816 93 L CB 2.578 44.627 42.059 -0.017 0.000 1.129 93 L HN 0.376 8.537 8.230 -0.115 0.000 0.448 94 G N 1.454 110.274 108.800 0.033 0.000 2.563 94 G HA2 0.752 5.036 3.960 0.316 0.000 0.302 94 G HA3 0.752 4.991 3.960 0.465 0.000 0.302 94 G C -3.076 171.842 174.900 0.030 0.000 1.301 94 G CA -0.939 44.300 45.100 0.232 0.000 0.965 94 G HN -0.014 8.295 8.290 0.031 0.000 0.480 95 A N -0.349 122.370 122.820 -0.167 0.000 2.486 95 A HA 1.182 5.673 4.320 -0.011 -0.177 0.289 95 A C -1.062 176.428 177.584 -0.158 0.000 1.176 95 A CA -2.218 49.689 52.037 -0.218 0.000 0.757 95 A CB 3.505 22.075 19.000 -0.716 0.000 1.337 95 A HN -0.285 7.750 8.150 -0.192 0.000 0.423 96 G N -2.028 106.753 108.800 -0.031 0.000 2.381 96 G HA2 -0.200 3.675 3.960 -0.237 0.000 0.672 96 G HA3 -0.200 3.696 3.960 -0.106 0.000 0.672 96 G C -2.298 172.716 174.900 0.190 0.000 1.324 96 G CA -0.540 44.529 45.100 -0.051 0.000 0.975 96 G HN -0.363 7.998 8.290 0.119 0.000 0.593 97 N N -0.760 118.081 118.700 0.235 0.000 3.513 97 N HA 0.328 5.285 4.740 0.362 0.000 0.351 97 N C -0.259 175.338 175.510 0.145 0.000 1.624 97 N CA -0.899 52.341 53.050 0.318 0.000 0.712 97 N CB 2.099 40.848 38.487 0.435 0.000 2.106 97 N HN 0.457 8.928 8.380 0.152 0.000 0.649 98 S N 1.084 116.857 115.700 0.121 0.000 3.869 98 S HA 0.071 4.554 4.470 0.023 0.000 0.241 98 S C -0.072 174.562 174.600 0.057 0.000 1.363 98 S CA 1.112 59.342 58.200 0.049 0.000 0.894 98 S CB -2.005 61.206 63.200 0.019 0.000 1.519 98 S HN 0.165 8.581 8.310 0.177 0.000 0.470 99 G N 2.234 111.067 108.800 0.056 0.000 3.511 99 G HA2 -0.133 3.844 3.960 0.029 0.000 0.218 99 G HA3 -0.133 3.863 3.960 0.061 0.000 0.218 99 G C -1.843 173.087 174.900 0.050 0.000 1.001 99 G CA 0.429 45.559 45.100 0.050 0.000 0.877 99 G HN -0.117 8.168 8.290 0.049 0.034 0.450 100 L N 2.474 123.738 121.223 0.069 0.000 2.491 100 L HA 0.347 4.673 4.340 -0.024 0.000 0.267 100 L C -2.508 174.291 176.870 -0.119 0.000 0.971 100 L CA -0.200 54.633 54.840 -0.011 0.000 0.857 100 L CB 2.353 44.443 42.059 0.052 0.000 1.226 100 L HN -0.441 8.077 8.230 0.114 -0.219 0.408 101 D N 5.581 125.908 120.400 -0.121 0.000 2.249 101 D HA 0.129 4.683 4.640 -0.142 0.000 0.246 101 D C -0.786 175.385 176.300 -0.216 0.000 1.114 101 D CA -0.591 53.321 54.000 -0.148 0.000 0.854 101 D CB 1.243 41.987 40.800 -0.092 0.000 1.132 101 D HN 0.138 8.456 8.370 -0.086 0.000 0.461 102 L N 4.148 125.188 121.223 -0.305 0.000 1.958 102 L HA -0.023 4.151 4.340 -0.277 0.000 0.211 102 L C 0.191 176.953 176.870 -0.181 0.000 1.139 102 L CA 1.102 55.743 54.840 -0.331 0.000 0.815 102 L CB 0.688 42.395 42.059 -0.588 0.000 0.910 102 L HN -0.556 7.488 8.230 -0.310 0.000 0.456 103 G N -6.368 102.279 108.800 -0.255 0.000 2.663 103 G HA2 0.132 4.145 3.960 0.088 0.000 0.299 103 G HA3 0.132 4.297 3.960 0.341 0.000 0.299 103 G C -3.102 171.950 174.900 0.254 0.000 1.372 103 G CA -0.928 44.244 45.100 0.119 0.000 0.781 103 G HN -0.597 7.286 8.290 -0.679 0.000 0.491 104 H N 0.879 120.067 119.070 0.197 0.000 2.906 104 H HA 0.559 5.353 4.556 0.178 -0.131 0.324 104 H C -1.249 174.189 175.328 0.183 0.000 0.973 104 H CA -1.059 55.093 56.048 0.173 0.000 1.321 104 H CB 2.570 32.381 29.762 0.083 0.000 1.535 104 H HN 0.097 8.586 8.280 0.350 0.000 0.518 105 V N 7.407 127.359 119.914 0.063 0.000 2.394 105 V HA 0.117 4.233 4.120 -0.007 0.000 0.282 105 V C -2.158 173.869 176.094 -0.111 0.000 1.031 105 V CA -1.501 60.779 62.300 -0.034 0.000 0.881 105 V CB 1.610 33.377 31.823 -0.094 0.000 0.982 105 V HN 0.170 8.437 8.190 0.127 0.000 0.451 106 A N 6.691 129.471 122.820 -0.066 0.000 2.363 106 A HA 0.117 4.395 4.320 -0.071 0.000 0.270 106 A C -1.202 176.367 177.584 -0.025 0.000 1.121 106 A CA -0.495 51.516 52.037 -0.044 0.000 0.800 106 A CB 0.648 19.648 19.000 -0.001 0.000 1.052 106 A HN 0.212 8.341 8.150 -0.035 0.000 0.493 107 L N 1.763 122.994 121.223 0.013 0.000 2.299 107 L HA 0.354 4.819 4.340 -0.044 -0.152 0.268 107 L C -1.154 175.756 176.870 0.067 0.000 1.012 107 L CA -1.367 53.482 54.840 0.015 0.000 0.816 107 L CB 2.717 44.816 42.059 0.067 0.000 1.355 107 L HN -0.193 8.058 8.230 0.036 0.000 0.457 108 T N -1.345 113.221 114.554 0.020 0.000 3.829 108 T HA 0.198 4.674 4.350 0.210 0.000 0.332 108 T C -1.176 173.552 174.700 0.047 0.000 0.845 108 T CA -0.075 62.085 62.100 0.100 0.000 1.010 108 T CB 0.686 69.576 68.868 0.036 0.000 1.051 108 T HN -0.045 8.122 8.240 -0.122 0.000 0.465 109 F N 7.504 127.466 119.950 0.021 0.000 2.456 109 F HA -0.095 4.518 4.527 0.012 -0.079 0.358 109 F C -0.435 175.373 175.800 0.014 0.000 1.095 109 F CA 1.640 59.651 58.000 0.018 0.000 1.216 109 F CB 0.461 39.479 39.000 0.030 0.000 1.125 109 F HN 0.113 8.854 8.300 0.735 0.000 0.549 110 G N 0.000 108.865 108.800 0.108 0.000 5.446 110 G HA2 0.000 nan 3.960 nan 0.000 0.244 110 G HA3 0.000 3.994 3.960 0.056 0.000 0.244 110 G CA 0.000 45.143 45.100 0.072 0.000 0.502 110 G HN 0.000 8.310 8.290 0.034 0.000 0.925