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 1zmz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASNFKKANM ASSSQRKRMS PKPELTEEQK QEIREAFDLF DADGTGTIDV DATA SEQUENCE KELKVAMRAL GFEPKKEEIK KMISEIDKEG TGKMNFGDFL TVMTQKMS 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 4.544 4.480 0.106 0.000 0.227 1 M C 0.000 176.393 176.300 0.156 0.000 1.140 1 M CA 0.000 55.372 55.300 0.120 0.000 0.988 1 M CB 0.000 32.695 32.600 0.158 0.000 1.302 2 A N 2.613 125.532 122.820 0.164 0.000 1.878 2 A HA 0.135 4.500 4.320 0.075 0.000 0.213 2 A C 0.459 178.088 177.584 0.075 0.000 1.192 2 A CA 0.562 52.660 52.037 0.102 0.000 0.619 2 A CB 0.439 19.482 19.000 0.072 0.000 0.837 2 A HN 0.323 8.584 8.150 0.186 0.000 0.446 3 S N -0.947 114.789 115.700 0.061 0.000 2.614 3 S HA 0.000 4.402 4.470 -0.113 0.000 0.265 3 S C -0.652 173.816 174.600 -0.221 0.000 1.303 3 S CA -0.868 57.236 58.200 -0.161 0.000 1.000 3 S CB 0.643 63.609 63.200 -0.388 0.000 0.935 3 S HN -0.347 8.066 8.310 0.172 0.000 0.551 4 N N 2.664 121.208 118.700 -0.260 0.000 2.448 4 N HA 0.013 4.727 4.740 -0.042 0.000 0.250 4 N C -0.124 175.199 175.510 -0.312 0.000 1.136 4 N CA -0.012 52.935 53.050 -0.172 0.000 0.953 4 N CB -0.350 38.076 38.487 -0.103 0.000 1.251 4 N HN 0.303 8.534 8.380 -0.249 0.000 0.502 5 F N 5.988 125.937 119.950 -0.002 0.000 2.797 5 F HA -0.089 4.437 4.527 -0.002 0.000 0.302 5 F C -0.092 175.707 175.800 -0.002 0.000 1.130 5 F CA 0.720 58.719 58.000 -0.002 0.000 1.387 5 F CB -0.153 38.846 39.000 -0.001 0.000 1.107 5 F HN 0.322 8.757 8.300 0.226 0.000 0.577 6 K N -2.680 117.780 120.400 0.099 0.000 2.217 6 K HA -0.337 4.005 4.320 0.037 0.000 0.777 6 K C -0.512 176.130 176.600 0.069 0.000 2.546 6 K CA 0.448 56.771 56.287 0.060 0.000 1.648 6 K CB -0.653 31.869 32.500 0.037 0.000 2.776 6 K HN -0.513 7.835 8.250 0.064 -0.059 0.158 7 K N -1.196 119.228 120.400 0.041 0.000 3.851 7 K HA -0.187 4.146 4.320 0.023 0.000 0.284 7 K C -0.706 175.913 176.600 0.031 0.000 1.048 7 K CA 0.166 56.472 56.287 0.032 0.000 0.862 7 K CB -0.843 31.676 32.500 0.032 0.000 1.439 7 K HN 0.252 8.520 8.250 0.030 0.000 0.446 8 A N 1.671 124.506 122.820 0.024 0.000 1.982 8 A HA -0.063 4.272 4.320 0.024 0.000 0.217 8 A C -0.339 177.252 177.584 0.012 0.000 1.457 8 A CA 0.508 52.557 52.037 0.020 0.000 0.654 8 A CB 0.274 19.285 19.000 0.018 0.000 1.150 8 A HN -0.098 8.064 8.150 0.020 0.000 0.509 9 N N -0.891 117.813 118.700 0.007 0.000 2.524 9 N HA 0.054 4.797 4.740 0.004 0.000 0.261 9 N C -0.350 175.161 175.510 0.002 0.000 0.998 9 N CA 0.074 53.126 53.050 0.003 0.000 0.915 9 N CB -0.182 38.305 38.487 0.000 0.000 1.187 9 N HN 0.010 8.393 8.380 0.006 0.000 0.507 10 M N 3.784 123.386 119.600 0.003 0.000 2.276 10 M HA -0.068 4.413 4.480 0.002 0.000 0.262 10 M C -0.047 176.253 176.300 0.001 0.000 1.098 10 M CA 1.160 56.461 55.300 0.002 0.000 1.167 10 M CB 0.487 33.090 32.600 0.004 0.000 1.337 10 M HN 0.265 8.557 8.290 0.004 0.000 0.446 11 A N 0.086 122.907 122.820 0.001 0.000 2.539 11 A HA 0.037 4.357 4.320 -0.000 0.000 0.306 11 A C -0.792 176.792 177.584 -0.001 0.000 1.392 11 A CA -0.342 51.695 52.037 0.000 0.000 1.060 11 A CB -0.487 18.513 19.000 0.000 0.000 1.134 11 A HN -0.321 7.830 8.150 0.002 0.000 0.542 12 S N 5.188 120.887 115.700 -0.002 0.000 3.072 12 S HA 0.118 4.771 4.470 -0.003 -0.186 0.306 12 S C 0.300 174.899 174.600 -0.002 0.000 1.207 12 S CA -0.992 57.206 58.200 -0.003 0.000 1.008 12 S CB -0.031 63.166 63.200 -0.005 0.000 1.390 12 S HN 0.262 8.571 8.310 -0.002 0.000 0.523 13 S N 7.787 123.486 115.700 -0.001 0.000 3.517 13 S HA 0.094 4.564 4.470 -0.000 0.000 0.284 13 S C 0.022 174.622 174.600 -0.001 0.000 1.260 13 S CA -0.571 57.628 58.200 -0.001 0.000 0.975 13 S CB -0.442 62.758 63.200 -0.001 0.000 1.540 13 S HN -0.112 8.197 8.310 -0.002 0.000 0.506 14 S N 5.824 121.524 115.700 -0.000 0.000 3.530 14 S HA 0.056 4.525 4.470 -0.001 0.000 0.279 14 S C -0.326 174.276 174.600 0.003 0.000 1.280 14 S CA 0.090 58.291 58.200 0.000 0.000 0.946 14 S CB -0.394 62.806 63.200 0.000 0.000 1.501 14 S HN 0.063 8.373 8.310 -0.000 0.000 0.498 15 Q N 5.521 125.323 119.800 0.002 0.000 2.664 15 Q HA -0.054 4.288 4.340 0.004 0.000 0.223 15 Q C 0.190 176.194 176.000 0.006 0.000 1.298 15 Q CA -0.285 55.520 55.803 0.004 0.000 0.965 15 Q CB -0.597 28.142 28.738 0.002 0.000 1.510 15 Q HN 0.069 8.339 8.270 0.001 0.000 0.567 16 R N 3.284 123.790 120.500 0.009 0.000 4.609 16 R HA 0.026 4.376 4.340 0.016 0.000 0.235 16 R C -0.417 175.891 176.300 0.013 0.000 1.836 16 R CA 0.254 56.362 56.100 0.014 0.000 1.564 16 R CB -1.230 29.080 30.300 0.018 0.000 1.382 16 R HN 0.142 8.417 8.270 0.009 0.000 0.776 17 K N 0.112 120.518 120.400 0.010 0.000 2.800 17 K HA 0.080 4.407 4.320 0.011 0.000 0.275 17 K C -0.913 175.691 176.600 0.007 0.000 1.294 17 K CA 0.149 56.441 56.287 0.009 0.000 1.014 17 K CB 0.924 33.429 32.500 0.007 0.000 1.380 17 K HN -0.375 7.803 8.250 0.009 0.077 0.543 18 R N 0.912 121.417 120.500 0.008 0.000 2.977 18 R HA 0.141 4.483 4.340 0.003 0.000 0.161 18 R C -0.204 176.100 176.300 0.006 0.000 0.805 18 R CA 0.246 56.349 56.100 0.005 0.000 1.044 18 R CB 0.521 30.822 30.300 0.002 0.000 1.433 18 R HN -0.227 8.050 8.270 0.010 0.000 0.570 19 M N 2.835 122.440 119.600 0.009 0.000 2.072 19 M HA 0.208 4.693 4.480 0.008 0.000 0.331 19 M C -1.165 175.142 176.300 0.012 0.000 1.004 19 M CA -0.895 54.411 55.300 0.011 0.000 0.952 19 M CB 0.728 33.336 32.600 0.014 0.000 1.511 19 M HN -0.344 7.953 8.290 0.012 0.000 0.422 20 S N 7.271 122.977 115.700 0.009 0.000 2.505 20 S HA 0.198 4.674 4.470 0.010 0.000 0.276 20 S C -0.998 173.607 174.600 0.009 0.000 1.274 20 S CA -1.802 56.403 58.200 0.009 0.000 1.053 20 S CB 0.278 63.482 63.200 0.006 0.000 0.919 20 S HN 0.065 8.379 8.310 0.008 0.000 0.490 21 P HA -0.068 4.513 4.420 0.010 -0.155 0.271 21 P C -1.382 175.921 177.300 0.005 0.000 1.220 21 P CA -0.123 62.982 63.100 0.008 0.000 0.768 21 P CB 0.629 32.334 31.700 0.008 0.000 0.848 22 K N 3.725 124.128 120.400 0.005 0.000 3.336 22 K HA 0.350 4.671 4.320 0.003 0.000 0.252 22 K C -1.504 175.097 176.600 0.002 0.000 1.031 22 K CA -1.221 55.067 56.287 0.003 0.000 1.690 22 K CB -1.103 31.399 32.500 0.004 0.000 2.591 22 K HN 0.553 9.235 8.250 0.006 -0.428 0.798 23 P HA 0.073 4.492 4.420 -0.002 0.000 0.260 23 P C -1.684 175.615 177.300 -0.002 0.000 1.651 23 P CA 0.148 63.248 63.100 -0.001 0.000 1.139 23 P CB -1.421 30.278 31.700 -0.002 0.000 1.756 24 E N 3.342 123.541 120.200 -0.003 0.000 2.357 24 E HA 0.095 4.441 4.350 -0.007 0.000 0.264 24 E C -1.621 174.975 176.600 -0.007 0.000 1.164 24 E CA -1.144 55.254 56.400 -0.004 0.000 0.893 24 E CB 0.952 30.654 29.700 0.002 0.000 1.619 24 E HN -0.444 7.915 8.360 -0.002 0.000 0.464 25 L N -2.821 118.396 121.223 -0.010 0.000 2.485 25 L HA 0.196 4.526 4.340 -0.016 0.000 0.275 25 L C -0.400 176.469 176.870 -0.002 0.000 1.207 25 L CA 0.170 55.002 54.840 -0.012 0.000 0.855 25 L CB 0.311 42.356 42.059 -0.024 0.000 1.114 25 L HN -0.051 8.174 8.230 -0.009 0.000 0.485 26 T N -3.159 111.394 114.554 -0.002 0.000 2.920 26 T HA 0.135 4.488 4.350 0.005 0.000 0.292 26 T C 0.615 175.320 174.700 0.009 0.000 1.093 26 T CA -1.951 60.151 62.100 0.003 0.000 0.944 26 T CB 2.159 71.027 68.868 0.000 0.000 1.605 26 T HN -0.531 7.705 8.240 -0.006 0.000 0.590 27 E N 0.027 120.232 120.200 0.009 0.000 2.033 27 E HA -0.433 3.928 4.350 0.018 0.000 0.199 27 E C 2.044 178.656 176.600 0.020 0.000 1.011 27 E CA 4.276 60.685 56.400 0.014 0.000 0.815 27 E CB -0.568 29.137 29.700 0.010 0.000 0.755 27 E HN 0.484 8.848 8.360 0.006 0.000 0.451 28 E N -1.074 119.135 120.200 0.015 0.000 2.033 28 E HA -0.417 3.949 4.350 0.027 0.000 0.199 28 E C 2.076 178.695 176.600 0.031 0.000 1.011 28 E CA 3.197 59.609 56.400 0.021 0.000 0.815 28 E CB -0.493 29.212 29.700 0.009 0.000 0.755 28 E HN 0.389 8.754 8.360 0.008 0.000 0.451 29 Q N -1.182 118.626 119.800 0.014 0.000 2.016 29 Q HA -0.344 3.995 4.340 -0.002 0.000 0.200 29 Q C 2.521 178.527 176.000 0.010 0.000 0.978 29 Q CA 2.855 58.657 55.803 -0.002 0.000 0.833 29 Q CB -0.118 28.604 28.738 -0.027 0.000 0.895 29 Q HN 0.135 8.410 8.270 0.007 0.000 0.427 30 K N -0.833 119.581 120.400 0.024 0.000 2.015 30 K HA -0.443 3.913 4.320 0.061 0.000 0.220 30 K C 2.407 179.053 176.600 0.077 0.000 1.055 30 K CA 3.004 59.321 56.287 0.051 0.000 0.951 30 K CB -0.692 31.834 32.500 0.043 0.000 0.725 30 K HN 0.222 8.482 8.250 0.018 0.000 0.449 31 Q N -1.442 118.399 119.800 0.069 0.000 2.045 31 Q HA -0.372 4.019 4.340 0.085 0.000 0.206 31 Q C 2.470 178.539 176.000 0.116 0.000 0.991 31 Q CA 3.504 59.358 55.803 0.085 0.000 0.851 31 Q CB -0.230 28.550 28.738 0.070 0.000 0.911 31 Q HN -0.395 7.907 8.270 0.053 0.000 0.418 32 E N -0.261 120.006 120.200 0.111 0.000 2.047 32 E HA -0.226 4.228 4.350 0.172 0.000 0.191 32 E C 2.699 179.394 176.600 0.160 0.000 0.987 32 E CA 2.604 59.090 56.400 0.144 0.000 0.799 32 E CB -0.356 29.433 29.700 0.147 0.000 0.752 32 E HN -0.572 7.841 8.360 0.088 0.000 0.449 33 I N -0.527 120.081 120.570 0.063 0.000 2.233 33 I HA -0.499 3.682 4.170 0.019 0.000 0.243 33 I C 1.570 177.946 176.117 0.432 0.000 1.093 33 I CA 4.013 65.337 61.300 0.040 0.000 1.380 33 I CB -0.190 37.618 38.000 -0.320 0.000 1.067 33 I HN -0.462 7.755 8.210 0.012 0.000 0.413 34 R N -0.257 120.462 120.500 0.365 0.000 2.082 34 R HA -0.431 4.192 4.340 0.471 0.000 0.234 34 R C 2.048 178.526 176.300 0.296 0.000 1.136 34 R CA 3.683 59.994 56.100 0.351 0.000 0.935 34 R CB -0.421 29.990 30.300 0.184 0.000 0.842 34 R HN -0.521 7.895 8.270 0.244 0.000 0.430 35 E N -1.681 118.650 120.200 0.218 0.000 2.150 35 E HA -0.205 4.216 4.350 0.118 0.000 0.193 35 E C 2.167 178.871 176.600 0.174 0.000 0.985 35 E CA 2.575 59.068 56.400 0.155 0.000 0.814 35 E CB -0.359 29.410 29.700 0.114 0.000 0.752 35 E HN -0.095 8.276 8.360 0.194 0.106 0.466 36 A N -0.173 122.819 122.820 0.287 0.000 1.841 36 A HA -0.197 4.233 4.320 0.184 0.000 0.214 36 A C 1.783 179.602 177.584 0.393 0.000 1.195 36 A CA 3.018 55.255 52.037 0.332 0.000 0.611 36 A CB -0.818 18.470 19.000 0.479 0.000 0.835 36 A HN -0.424 7.927 8.150 0.335 0.000 0.443 37 F N -1.126 119.076 119.950 0.420 0.000 2.126 37 F HA -0.429 4.251 4.527 0.255 0.000 0.299 37 F C 1.458 177.378 175.800 0.200 0.000 1.096 37 F CA 3.840 62.041 58.000 0.335 0.000 1.255 37 F CB 0.366 39.709 39.000 0.572 0.000 0.997 37 F HN -0.495 8.331 8.300 0.876 0.000 0.479 38 D N -0.255 120.369 120.400 0.374 0.000 2.178 38 D HA -0.298 4.601 4.640 0.177 -0.153 0.201 38 D C 2.123 178.424 176.300 0.001 0.000 0.980 38 D CA 3.268 57.363 54.000 0.157 0.000 0.842 38 D CB 0.387 41.248 40.800 0.103 0.000 0.948 38 D HN 0.013 8.628 8.370 0.409 0.000 0.472 39 L N -0.878 120.286 121.223 -0.099 0.000 2.012 39 L HA -0.324 3.872 4.340 -0.240 0.000 0.210 39 L C 1.214 177.755 176.870 -0.548 0.000 1.073 39 L CA 2.756 57.387 54.840 -0.349 0.000 0.748 39 L CB -0.274 41.470 42.059 -0.525 0.000 0.891 39 L HN -0.624 7.592 8.230 -0.023 0.000 0.431 40 F N -5.653 114.240 119.950 -0.096 0.000 2.179 40 F HA -0.195 4.261 4.527 -0.118 0.000 0.292 40 F C 1.167 176.871 175.800 -0.159 0.000 1.089 40 F CA 1.948 59.851 58.000 -0.162 0.000 1.295 40 F CB 0.246 39.086 39.000 -0.267 0.000 1.041 40 F HN -0.843 7.268 8.300 -0.315 0.000 0.487 41 D N -0.324 120.054 120.400 -0.037 0.000 2.522 41 D HA 0.051 4.691 4.640 -0.000 0.000 0.218 41 D C -0.499 175.819 176.300 0.030 0.000 1.149 41 D CA -1.797 52.205 54.000 0.004 0.000 0.981 41 D CB -1.032 39.813 40.800 0.076 0.000 1.041 41 D HN -0.085 8.245 8.370 -0.067 0.000 0.518 42 A N 3.806 126.625 122.820 -0.001 0.000 1.855 42 A HA 0.035 4.504 4.320 -0.015 -0.158 0.213 42 A C 0.394 177.980 177.584 0.004 0.000 1.195 42 A CA 2.028 54.058 52.037 -0.011 0.000 0.610 42 A CB 0.007 18.988 19.000 -0.031 0.000 0.837 42 A HN -0.513 7.631 8.150 -0.010 0.000 0.444 43 D N -2.958 117.448 120.400 0.010 0.000 2.323 43 D HA -0.039 4.606 4.640 0.008 0.000 0.209 43 D C 0.536 176.847 176.300 0.019 0.000 0.973 43 D CA 0.279 54.287 54.000 0.013 0.000 0.874 43 D CB 0.503 41.312 40.800 0.015 0.000 0.930 43 D HN -0.047 8.329 8.370 0.010 0.000 0.521 44 G N 0.842 109.661 108.800 0.031 0.000 2.859 44 G HA2 -0.218 3.811 3.960 0.049 0.000 0.251 44 G HA3 -0.218 3.755 3.960 0.023 0.000 0.251 44 G C -0.679 174.249 174.900 0.047 0.000 0.978 44 G CA -0.001 45.122 45.100 0.037 0.000 1.270 44 G HN -0.484 7.998 8.290 0.038 -0.169 0.601 45 T N -0.027 114.570 114.554 0.071 0.000 3.311 45 T HA 0.370 4.751 4.350 0.052 0.000 0.239 45 T C 0.646 175.403 174.700 0.095 0.000 0.976 45 T CA -0.612 61.529 62.100 0.069 0.000 1.283 45 T CB 1.565 70.466 68.868 0.055 0.000 1.113 45 T HN 0.267 9.131 8.240 0.094 -0.568 0.392 46 G N 1.009 109.902 108.800 0.156 0.000 4.142 46 G HA2 -0.113 3.962 3.960 0.193 0.000 0.131 46 G HA3 -0.113 3.928 3.960 0.135 0.000 0.131 46 G C -2.479 172.607 174.900 0.309 0.000 2.153 46 G CA 0.361 45.577 45.100 0.193 0.000 0.993 46 G HN -0.255 8.403 8.290 0.188 -0.255 0.294 47 T N 0.689 115.360 114.554 0.195 0.000 2.859 47 T HA 0.488 5.195 4.350 0.329 -0.160 0.281 47 T C -1.236 173.464 174.700 0.001 0.000 1.005 47 T CA -1.434 60.769 62.100 0.171 0.000 1.025 47 T CB 2.203 71.127 68.868 0.093 0.000 0.977 47 T HN -0.360 7.953 8.240 0.122 0.000 0.458 48 I N 3.703 124.187 120.570 -0.144 0.000 2.498 48 I HA 0.455 4.584 4.170 -0.261 -0.115 0.301 48 I C -2.166 173.820 176.117 -0.218 0.000 0.984 48 I CA -1.966 59.137 61.300 -0.327 0.000 1.204 48 I CB 2.985 40.557 38.000 -0.713 0.000 1.362 48 I HN 0.706 8.897 8.210 -0.031 0.000 0.471 49 D N 6.402 126.675 120.400 -0.213 0.000 2.437 49 D HA 0.436 5.108 4.640 -0.121 -0.105 0.259 49 D C 1.745 177.922 176.300 -0.204 0.000 1.118 49 D CA -1.666 52.237 54.000 -0.161 0.000 1.017 49 D CB 2.853 43.584 40.800 -0.115 0.000 1.120 49 D HN 0.320 8.909 8.370 -0.227 -0.354 0.541 50 V N -5.124 114.699 119.914 -0.151 0.000 2.469 50 V HA -0.485 3.531 4.120 -0.173 0.000 0.251 50 V C 2.006 177.992 176.094 -0.180 0.000 1.064 50 V CA 3.682 65.890 62.300 -0.153 0.000 1.066 50 V CB -0.450 31.312 31.823 -0.101 0.000 0.667 50 V HN -0.094 8.028 8.190 -0.113 0.000 0.461 51 K N 0.129 120.428 120.400 -0.169 0.000 1.978 51 K HA -0.390 3.845 4.320 -0.143 0.000 0.214 51 K C 2.172 178.600 176.600 -0.287 0.000 1.049 51 K CA 3.404 59.587 56.287 -0.174 0.000 0.939 51 K CB -0.351 32.073 32.500 -0.126 0.000 0.721 51 K HN -0.517 7.937 8.250 -0.146 -0.292 0.441 52 E N -0.516 119.446 120.200 -0.396 0.000 2.058 52 E HA -0.358 3.451 4.350 -0.903 0.000 0.194 52 E C 2.689 178.630 176.600 -1.098 0.000 0.997 52 E CA 2.635 58.521 56.400 -0.856 0.000 0.801 52 E CB -0.097 29.171 29.700 -0.720 0.000 0.746 52 E HN -0.822 7.581 8.360 -0.306 -0.227 0.450 53 L N -0.687 120.130 121.223 -0.677 0.000 2.083 53 L HA -0.303 3.656 4.340 -0.635 0.000 0.209 53 L C 1.505 178.167 176.870 -0.347 0.000 1.083 53 L CA 3.011 57.538 54.840 -0.521 0.000 0.752 53 L CB -0.254 41.588 42.059 -0.361 0.000 0.899 53 L HN 0.639 8.450 8.230 -0.515 0.110 0.433 54 K N -0.768 119.467 120.400 -0.275 0.000 2.026 54 K HA -0.441 3.799 4.320 -0.132 0.000 0.208 54 K C 2.349 178.850 176.600 -0.165 0.000 1.048 54 K CA 4.081 60.263 56.287 -0.175 0.000 0.929 54 K CB -0.200 32.220 32.500 -0.133 0.000 0.713 54 K HN -0.260 7.820 8.250 -0.283 0.000 0.439 55 V N -0.365 119.417 119.914 -0.220 0.000 2.407 55 V HA -0.520 3.570 4.120 -0.050 0.000 0.248 55 V C 1.607 177.681 176.094 -0.034 0.000 1.055 55 V CA 3.905 66.139 62.300 -0.109 0.000 1.049 55 V CB -0.379 31.420 31.823 -0.040 0.000 0.662 55 V HN -0.604 7.402 8.190 -0.307 0.000 0.455 56 A N -0.087 122.622 122.820 -0.184 0.000 1.902 56 A HA -0.397 4.099 4.320 0.293 0.000 0.217 56 A C 1.703 179.310 177.584 0.039 0.000 1.181 56 A CA 3.149 55.208 52.037 0.038 0.000 0.623 56 A CB -0.567 18.366 19.000 -0.110 0.000 0.818 56 A HN 0.190 7.953 8.150 -0.530 0.068 0.443 57 M N -1.831 117.752 119.600 -0.028 0.000 2.175 57 M HA -0.317 4.191 4.480 0.046 0.000 0.264 57 M C 2.425 178.688 176.300 -0.061 0.000 1.063 57 M CA 2.114 57.409 55.300 -0.008 0.000 1.119 57 M CB -0.844 31.745 32.600 -0.018 0.000 1.377 57 M HN 0.043 8.272 8.290 -0.101 0.000 0.415 58 R N -0.764 119.694 120.500 -0.069 0.000 2.080 58 R HA -0.378 3.913 4.340 -0.082 0.000 0.236 58 R C 2.273 178.471 176.300 -0.171 0.000 1.137 58 R CA 3.455 59.503 56.100 -0.087 0.000 0.943 58 R CB -0.336 29.934 30.300 -0.050 0.000 0.846 58 R HN -0.103 8.129 8.270 -0.063 0.000 0.431 59 A N -1.391 121.340 122.820 -0.147 0.000 1.933 59 A HA -0.156 3.989 4.320 -0.292 0.000 0.218 59 A C 1.577 178.782 177.584 -0.633 0.000 1.175 59 A CA 2.402 54.278 52.037 -0.268 0.000 0.628 59 A CB -0.337 18.629 19.000 -0.057 0.000 0.814 59 A HN -0.594 7.523 8.150 -0.055 0.000 0.444 60 L N -2.526 118.482 121.223 -0.359 0.000 2.162 60 L HA -0.071 4.096 4.340 -0.289 0.000 0.205 60 L C 2.106 178.773 176.870 -0.339 0.000 1.086 60 L CA 1.530 56.194 54.840 -0.293 0.000 0.778 60 L CB 0.195 42.278 42.059 0.040 0.000 0.928 60 L HN -0.218 7.923 8.230 -0.148 0.000 0.446 61 G N -2.703 105.948 108.800 -0.249 0.000 2.480 61 G HA2 -0.264 3.704 3.960 0.013 0.000 0.216 61 G HA3 -0.264 3.658 3.960 -0.064 0.000 0.216 61 G C 0.363 175.291 174.900 0.048 0.000 1.200 61 G CA 1.653 46.707 45.100 -0.076 0.000 0.782 61 G HN -0.054 8.105 8.290 -0.219 0.000 0.554 62 F N -2.381 117.591 119.950 0.037 0.000 2.550 62 F HA -0.442 4.103 4.527 0.031 0.000 0.715 62 F C -0.077 175.736 175.800 0.022 0.000 0.486 62 F CA 2.952 60.969 58.000 0.029 0.000 0.724 62 F CB -1.430 37.586 39.000 0.027 0.000 1.603 62 F HN -0.633 7.468 8.300 -0.330 0.000 0.270 63 E N -0.608 119.743 120.200 0.251 0.000 2.908 63 E HA 0.342 4.755 4.350 0.106 0.000 0.291 63 E C -2.331 174.329 176.600 0.100 0.000 1.154 63 E CA -1.072 55.408 56.400 0.135 0.000 0.784 63 E CB 1.616 31.376 29.700 0.101 0.000 1.500 63 E HN -0.251 8.246 8.360 0.305 0.046 0.382 64 P HA 0.417 4.876 4.420 0.064 0.000 0.332 64 P C -1.041 176.282 177.300 0.038 0.000 1.256 64 P CA -0.850 62.285 63.100 0.058 0.000 0.819 64 P CB 1.325 33.056 31.700 0.053 0.000 1.377 65 K N -1.316 119.101 120.400 0.030 0.000 1.986 65 K HA -0.181 4.152 4.320 0.021 0.000 0.215 65 K C 0.807 177.417 176.600 0.017 0.000 1.033 65 K CA 1.650 57.949 56.287 0.021 0.000 0.962 65 K CB 0.370 32.880 32.500 0.017 0.000 0.755 65 K HN 0.081 8.350 8.250 0.031 0.000 0.444 66 K N -4.591 115.818 120.400 0.015 0.000 2.813 66 K HA 0.221 4.548 4.320 0.012 0.000 0.255 66 K C -0.342 176.264 176.600 0.011 0.000 2.037 66 K CA 0.256 56.550 56.287 0.012 0.000 1.111 66 K CB 1.380 33.886 32.500 0.009 0.000 2.355 66 K HN 0.304 9.006 8.250 0.015 -0.443 0.363 67 E N 2.505 122.710 120.200 0.009 0.000 2.110 67 E HA 0.096 4.450 4.350 0.007 0.000 0.300 67 E C -0.866 175.740 176.600 0.010 0.000 1.278 67 E CA 0.025 56.429 56.400 0.008 0.000 1.365 67 E CB -1.841 27.862 29.700 0.006 0.000 1.283 67 E HN 0.175 8.540 8.360 0.008 0.000 0.490 68 E N 0.171 120.379 120.200 0.013 0.000 2.476 68 E HA 0.071 4.430 4.350 0.015 0.000 0.193 68 E C 0.693 177.305 176.600 0.020 0.000 0.966 68 E CA 1.173 57.583 56.400 0.017 0.000 1.114 68 E CB 1.619 31.332 29.700 0.021 0.000 1.151 68 E HN -0.622 7.698 8.360 0.013 0.048 0.487 69 I N -0.151 120.429 120.570 0.017 0.000 2.339 69 I HA -0.291 3.895 4.170 0.027 0.000 0.245 69 I C 1.571 177.691 176.117 0.006 0.000 1.096 69 I CA 2.420 63.729 61.300 0.015 0.000 1.408 69 I CB -0.480 37.523 38.000 0.006 0.000 1.092 69 I HN 0.194 8.414 8.210 0.015 0.000 0.423 70 K N 0.075 120.476 120.400 0.002 0.000 2.057 70 K HA -0.417 3.898 4.320 -0.008 0.000 0.207 70 K C 1.872 178.472 176.600 -0.000 0.000 1.049 70 K CA 3.532 59.818 56.287 -0.003 0.000 0.931 70 K CB -0.496 32.002 32.500 -0.002 0.000 0.714 70 K HN 0.228 8.480 8.250 0.003 0.000 0.440 71 K N -0.733 119.670 120.400 0.005 0.000 2.002 71 K HA -0.263 4.059 4.320 0.004 0.000 0.209 71 K C 2.532 179.138 176.600 0.010 0.000 1.048 71 K CA 2.630 58.921 56.287 0.007 0.000 0.930 71 K CB -0.674 31.831 32.500 0.008 0.000 0.714 71 K HN -0.371 7.884 8.250 0.007 0.000 0.438 72 M N -0.876 118.736 119.600 0.019 0.000 2.065 72 M HA -0.398 4.100 4.480 0.031 0.000 0.259 72 M C 2.392 178.699 176.300 0.012 0.000 1.069 72 M CA 4.074 59.391 55.300 0.030 0.000 1.110 72 M CB 0.007 32.644 32.600 0.061 0.000 1.328 72 M HN -0.517 7.786 8.290 0.022 0.000 0.405 73 I N -1.830 118.738 120.570 -0.002 0.000 2.226 73 I HA -0.433 3.718 4.170 -0.032 0.000 0.245 73 I C 2.629 178.734 176.117 -0.020 0.000 1.100 73 I CA 2.234 63.520 61.300 -0.023 0.000 1.374 73 I CB -1.345 36.633 38.000 -0.036 0.000 1.057 73 I HN -0.570 7.640 8.210 0.000 0.000 0.413 74 S N -0.754 114.938 115.700 -0.013 0.000 2.428 74 S HA -0.301 4.160 4.470 -0.015 0.000 0.230 74 S C 1.780 176.377 174.600 -0.006 0.000 1.014 74 S CA 3.285 61.479 58.200 -0.011 0.000 0.957 74 S CB -0.080 63.115 63.200 -0.008 0.000 0.784 74 S HN -0.100 8.205 8.310 -0.010 0.000 0.499 75 E N 1.936 122.136 120.200 -0.002 0.000 2.122 75 E HA -0.137 4.213 4.350 0.000 0.000 0.190 75 E C 1.566 178.167 176.600 0.002 0.000 0.977 75 E CA 2.408 58.809 56.400 0.002 0.000 0.820 75 E CB 0.190 29.894 29.700 0.006 0.000 0.770 75 E HN -0.550 7.810 8.360 0.001 0.000 0.462 76 I N -4.887 115.684 120.570 0.003 0.000 3.059 76 I HA -0.103 4.071 4.170 0.006 0.000 0.270 76 I C 0.080 176.192 176.117 -0.007 0.000 1.238 76 I CA 1.643 62.944 61.300 0.002 0.000 1.478 76 I CB 0.305 38.310 38.000 0.008 0.000 1.097 76 I HN -0.720 7.491 8.210 0.002 0.000 0.455 77 D N 0.633 121.025 120.400 -0.014 0.000 2.508 77 D HA -0.028 4.727 4.640 -0.019 -0.126 0.224 77 D C -1.149 175.144 176.300 -0.012 0.000 1.171 77 D CA 0.568 54.557 54.000 -0.017 0.000 1.006 77 D CB -1.370 39.416 40.800 -0.024 0.000 1.073 77 D HN -0.630 7.732 8.370 -0.014 0.000 0.513 78 K N 4.417 124.812 120.400 -0.008 0.000 2.755 78 K HA 0.087 4.404 4.320 -0.006 0.000 0.214 78 K C 0.661 177.259 176.600 -0.004 0.000 1.572 78 K CA 0.960 57.243 56.287 -0.005 0.000 1.020 78 K CB 1.693 34.191 32.500 -0.002 0.000 1.905 78 K HN -0.525 7.720 8.250 -0.007 0.000 0.467 79 E N -0.211 119.987 120.200 -0.003 0.000 2.065 79 E HA 0.011 4.359 4.350 -0.002 0.000 0.191 79 E C 1.272 177.870 176.600 -0.002 0.000 0.960 79 E CA 0.760 57.159 56.400 -0.001 0.000 0.824 79 E CB -0.374 29.327 29.700 0.001 0.000 0.793 79 E HN 0.273 8.632 8.360 -0.002 0.000 0.459 80 G N -0.400 108.398 108.800 -0.002 0.000 4.486 80 G HA2 0.113 4.071 3.960 -0.004 0.000 0.306 80 G HA3 0.113 4.072 3.960 -0.002 0.000 0.306 80 G C -1.033 173.862 174.900 -0.008 0.000 1.331 80 G CA -0.230 44.867 45.100 -0.004 0.000 1.113 80 G HN -0.161 8.128 8.290 -0.001 0.000 0.594 81 T N -5.134 109.413 114.554 -0.011 0.000 0.541 81 T HA -0.398 4.072 4.350 -0.016 -0.130 0.774 81 T C -0.317 174.371 174.700 -0.019 0.000 0.992 81 T CA 0.057 62.147 62.100 -0.017 0.000 4.077 81 T CB -0.405 68.451 68.868 -0.021 0.000 2.303 81 T HN -0.330 7.844 8.240 -0.009 0.061 0.398 82 G N 0.813 109.596 108.800 -0.029 0.000 2.428 82 G HA2 0.182 4.326 3.960 -0.025 0.000 0.320 82 G HA3 0.182 4.114 3.960 -0.045 0.000 0.320 82 G C -1.908 172.967 174.900 -0.043 0.000 1.098 82 G CA -0.828 44.251 45.100 -0.035 0.000 0.984 82 G HN 0.231 8.501 8.290 -0.033 0.000 0.444 83 K N 5.588 125.972 120.400 -0.026 0.000 2.427 83 K HA 0.570 4.994 4.320 -0.044 -0.129 0.252 83 K C -2.108 174.497 176.600 0.009 0.000 0.931 83 K CA -2.176 54.100 56.287 -0.018 0.000 0.793 83 K CB 2.632 35.130 32.500 -0.002 0.000 1.211 83 K HN -0.410 7.831 8.250 -0.014 0.000 0.426 84 M N 4.159 123.772 119.600 0.023 0.000 2.326 84 M HA 0.235 4.769 4.480 0.089 0.000 0.306 84 M C -2.522 173.923 176.300 0.241 0.000 1.054 84 M CA -0.372 54.986 55.300 0.096 0.000 0.922 84 M CB 4.197 36.832 32.600 0.058 0.000 1.632 84 M HN 0.705 8.989 8.290 -0.010 0.000 0.436 85 N N 4.695 123.542 118.700 0.245 0.000 2.478 85 N HA 0.491 5.705 4.740 0.517 -0.164 0.275 85 N C -0.100 175.505 175.510 0.158 0.000 1.221 85 N CA -1.267 51.967 53.050 0.307 0.000 0.979 85 N CB 3.570 42.155 38.487 0.163 0.000 1.202 85 N HN 0.318 9.146 8.380 0.162 -0.351 0.564 86 F N 1.657 121.384 119.950 -0.372 0.000 2.234 86 F HA -0.093 3.871 4.527 -0.939 0.000 0.299 86 F C 0.892 176.573 175.800 -0.197 0.000 1.087 86 F CA 3.035 60.633 58.000 -0.670 0.000 1.340 86 F CB 0.436 38.962 39.000 -0.790 0.000 1.031 86 F HN 0.649 8.940 8.300 -0.016 0.000 0.500 87 G N -2.059 106.715 108.800 -0.044 0.000 2.440 87 G HA2 -0.421 3.474 3.960 -0.109 0.000 0.218 87 G HA3 -0.421 3.536 3.960 -0.005 0.000 0.218 87 G C 0.654 175.503 174.900 -0.085 0.000 1.154 87 G CA 2.528 47.587 45.100 -0.069 0.000 0.767 87 G HN -0.439 8.107 8.290 0.052 -0.224 0.552 88 D N 2.653 123.043 120.400 -0.017 0.000 2.084 88 D HA -0.278 4.365 4.640 0.006 0.000 0.194 88 D C 2.158 178.485 176.300 0.045 0.000 0.990 88 D CA 3.248 57.261 54.000 0.023 0.000 0.826 88 D CB -0.278 40.567 40.800 0.075 0.000 0.971 88 D HN -0.449 7.932 8.370 0.017 0.000 0.453 89 F N 1.798 121.664 119.950 -0.140 0.000 2.095 89 F HA -0.306 4.186 4.527 -0.057 0.000 0.298 89 F C 2.045 177.671 175.800 -0.291 0.000 1.104 89 F CA 2.055 59.964 58.000 -0.152 0.000 1.232 89 F CB 0.006 38.976 39.000 -0.051 0.000 0.987 89 F HN -0.333 8.063 8.300 0.160 0.000 0.475 90 L N -1.371 119.526 121.223 -0.545 0.000 1.970 90 L HA -0.411 3.542 4.340 -0.646 0.000 0.212 90 L C 1.458 178.143 176.870 -0.309 0.000 1.071 90 L CA 3.865 58.356 54.840 -0.582 0.000 0.751 90 L CB -0.449 41.195 42.059 -0.693 0.000 0.889 90 L HN 0.442 8.285 8.230 -0.645 0.000 0.432 91 T N -0.422 114.009 114.554 -0.204 0.000 2.674 91 T HA -0.319 3.961 4.350 -0.116 0.000 0.265 91 T C 2.118 176.761 174.700 -0.094 0.000 1.039 91 T CA 3.626 65.655 62.100 -0.119 0.000 1.150 91 T CB -0.402 68.421 68.868 -0.075 0.000 0.864 91 T HN -0.357 7.762 8.240 -0.201 0.000 0.427 92 V N 2.011 121.884 119.914 -0.069 0.000 2.307 92 V HA -0.330 3.771 4.120 -0.032 0.000 0.245 92 V C 1.562 177.621 176.094 -0.058 0.000 1.045 92 V CA 3.506 65.785 62.300 -0.035 0.000 1.024 92 V CB -0.416 31.414 31.823 0.012 0.000 0.651 92 V HN 0.081 8.235 8.190 -0.059 0.000 0.449 93 M N -1.514 118.016 119.600 -0.117 0.000 2.099 93 M HA -0.201 4.231 4.480 -0.079 0.000 0.262 93 M C 1.556 177.763 176.300 -0.155 0.000 1.067 93 M CA 2.388 57.590 55.300 -0.163 0.000 1.124 93 M CB -0.417 31.965 32.600 -0.364 0.000 1.353 93 M HN -0.339 7.860 8.290 -0.152 0.000 0.410 94 T N 0.505 114.950 114.554 -0.182 0.000 2.674 94 T HA -0.330 4.147 4.350 -0.112 -0.194 0.265 94 T C 2.200 176.853 174.700 -0.078 0.000 1.039 94 T CA 3.772 65.797 62.100 -0.124 0.000 1.150 94 T CB -0.702 68.090 68.868 -0.126 0.000 0.864 94 T HN -0.437 7.664 8.240 -0.233 0.000 0.427 95 Q N 1.376 121.134 119.800 -0.070 0.000 2.170 95 Q HA -0.211 4.105 4.340 -0.040 0.000 0.203 95 Q C 2.304 178.285 176.000 -0.032 0.000 0.976 95 Q CA 2.389 58.165 55.803 -0.044 0.000 0.858 95 Q CB -0.440 28.275 28.738 -0.039 0.000 0.907 95 Q HN -0.402 7.818 8.270 -0.082 0.000 0.433 96 K N -1.457 118.924 120.400 -0.033 0.000 2.057 96 K HA -0.208 4.104 4.320 -0.014 0.000 0.206 96 K C 1.468 178.059 176.600 -0.015 0.000 1.050 96 K CA 2.173 58.449 56.287 -0.019 0.000 0.935 96 K CB -0.007 32.486 32.500 -0.012 0.000 0.715 96 K HN -0.431 7.793 8.250 -0.043 0.000 0.439 97 M N -2.064 117.523 119.600 -0.022 0.000 2.155 97 M HA -0.125 4.354 4.480 -0.002 0.000 0.258 97 M C 1.061 177.353 176.300 -0.014 0.000 1.092 97 M CA 2.302 57.594 55.300 -0.012 0.000 1.153 97 M CB 0.728 33.321 32.600 -0.012 0.000 1.316 97 M HN -0.655 7.613 8.290 -0.036 0.000 0.431 98 S N 0.000 115.686 115.700 -0.023 0.000 2.498 98 S HA 0.000 4.461 4.470 -0.014 0.000 0.327 98 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 98 S CB 0.000 63.185 63.200 -0.024 0.000 0.593 98 S HN 0.000 8.290 8.310 -0.033 0.000 0.517