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 1ksr_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADPEKSYAEG PGLDGGECFQ PSKFKIHAVD PDGVHRTDGG DGFVVTIEGP DATA SEQUENCE APVDPVMVDN GDGTYDVEFE PKEAGDYVIN LTLDGDNVNG FPKTVTVKPA 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 4.295 4.320 -0.042 0.000 0.244 1 A C 0.000 177.550 177.584 -0.056 0.000 1.274 1 A CA 0.000 52.010 52.037 -0.046 0.000 0.836 1 A CB 0.000 18.967 19.000 -0.055 0.000 0.831 2 D N -0.929 119.418 120.400 -0.088 0.000 3.008 2 D HA 0.570 5.222 4.640 -0.061 -0.049 0.312 2 D C -0.519 175.727 176.300 -0.089 0.000 1.361 2 D CA -2.858 51.085 54.000 -0.095 0.000 0.858 2 D CB -0.307 40.402 40.800 -0.153 0.000 1.098 2 D HN 0.056 8.578 8.370 -0.108 -0.217 0.482 3 P HA 0.178 4.554 4.420 -0.052 0.012 0.245 3 P C -0.297 176.997 177.300 -0.010 0.000 1.212 3 P CA 0.932 64.008 63.100 -0.039 0.000 0.774 3 P CB 0.432 32.114 31.700 -0.030 0.000 0.999 4 E N -3.360 116.837 120.200 -0.004 0.000 2.789 4 E HA 0.147 4.510 4.350 0.023 0.000 0.217 4 E C -1.311 175.311 176.600 0.037 0.000 0.970 4 E CA -0.351 56.059 56.400 0.015 0.000 1.201 4 E CB 1.320 31.022 29.700 0.003 0.000 1.069 4 E HN -0.360 7.894 8.360 -0.017 0.097 0.499 5 K N -0.963 119.471 120.400 0.057 0.000 3.099 5 K HA 0.145 4.554 4.320 0.148 0.000 0.197 5 K C -2.375 174.370 176.600 0.243 0.000 1.114 5 K CA -0.670 55.699 56.287 0.136 0.000 1.024 5 K CB 1.244 33.786 32.500 0.069 0.000 0.711 5 K HN 0.121 8.452 8.250 0.025 -0.066 0.432 6 S N -1.086 114.741 115.700 0.211 0.000 2.530 6 S HA 0.275 4.936 4.470 0.006 -0.188 0.322 6 S C -1.504 173.297 174.600 0.335 0.000 1.085 6 S CA -0.374 57.908 58.200 0.136 0.000 1.096 6 S CB 1.250 64.419 63.200 -0.052 0.000 0.988 6 S HN -0.538 7.870 8.310 0.163 0.000 0.466 7 Y N -0.825 119.613 120.300 0.230 0.000 2.504 7 Y HA 0.370 5.060 4.550 0.233 0.000 0.344 7 Y C -2.794 173.301 175.900 0.325 0.000 1.023 7 Y CA -2.592 55.648 58.100 0.234 0.000 1.020 7 Y CB 2.514 41.058 38.460 0.140 0.000 1.282 7 Y HN 0.307 8.255 8.280 -0.554 0.000 0.454 8 A N 2.568 125.656 122.820 0.446 0.000 2.330 8 A HA 0.646 5.326 4.320 0.383 -0.130 0.313 8 A C -1.472 176.377 177.584 0.442 0.000 1.124 8 A CA -1.075 51.239 52.037 0.463 0.000 0.774 8 A CB 2.257 21.601 19.000 0.573 0.000 1.198 8 A HN 0.230 8.700 8.150 0.533 0.000 0.465 9 E N 2.587 123.014 120.200 0.378 0.000 2.343 9 E HA 0.310 4.745 4.350 0.142 0.000 0.278 9 E C -2.159 174.610 176.600 0.282 0.000 0.910 9 E CA -1.287 55.257 56.400 0.239 0.000 0.757 9 E CB 2.948 32.755 29.700 0.178 0.000 1.218 9 E HN 0.195 8.818 8.360 0.439 0.000 0.435 10 G N -0.285 108.651 108.800 0.228 0.000 2.608 10 G HA2 0.306 4.416 3.960 0.251 0.000 0.291 10 G HA3 0.306 4.683 3.960 0.495 -0.120 0.291 10 G C -2.490 172.540 174.900 0.218 0.000 1.425 10 G CA -0.388 44.895 45.100 0.305 0.000 0.787 10 G HN 0.120 8.473 8.290 0.105 0.000 0.484 11 P HA 0.123 4.609 4.420 0.110 0.000 0.249 11 P C -1.095 176.324 177.300 0.198 0.000 1.241 11 P CA -0.147 63.044 63.100 0.152 0.000 0.781 11 P CB 1.081 32.849 31.700 0.114 0.000 1.088 12 G N -2.254 106.773 108.800 0.378 0.000 2.473 12 G HA2 0.316 4.451 3.960 0.292 0.000 0.321 12 G HA3 0.316 4.934 3.960 0.782 -0.189 0.321 12 G C -1.582 173.483 174.900 0.275 0.000 1.200 12 G CA -1.074 44.334 45.100 0.512 0.000 0.963 12 G HN -0.858 7.620 8.290 0.506 0.116 0.483 13 L N -6.055 115.365 121.223 0.329 0.000 3.853 13 L HA -0.357 4.297 4.340 0.524 0.000 0.416 13 L C -1.123 175.817 176.870 0.115 0.000 0.766 13 L CA 1.374 56.275 54.840 0.102 0.000 2.383 13 L CB -1.429 40.123 42.059 -0.845 0.000 1.276 13 L HN -0.128 8.357 8.230 0.425 0.000 0.597 14 D N -1.018 119.442 120.400 0.099 0.000 2.310 14 D HA -0.165 4.468 4.640 -0.011 0.000 0.212 14 D C 1.198 177.537 176.300 0.065 0.000 0.965 14 D CA 1.790 55.818 54.000 0.047 0.000 0.879 14 D CB -0.149 40.677 40.800 0.043 0.000 0.921 14 D HN -0.078 8.274 8.370 0.125 0.092 0.510 15 G N -2.542 106.377 108.800 0.197 0.000 2.536 15 G HA2 -0.412 3.626 3.960 0.129 0.000 0.280 15 G HA3 -0.412 3.521 3.960 -0.208 -0.098 0.280 15 G C 1.200 176.100 174.900 -0.000 0.000 1.152 15 G CA -0.075 45.033 45.100 0.014 0.000 0.970 15 G HN -0.516 7.937 8.290 0.361 0.053 0.549 16 G N 2.774 111.523 108.800 -0.086 0.000 3.718 16 G HA2 -0.565 3.359 3.960 -0.059 0.000 0.224 16 G HA3 -0.565 3.386 3.960 -0.015 0.000 0.224 16 G C -0.772 174.110 174.900 -0.029 0.000 1.328 16 G CA 0.965 46.038 45.100 -0.044 0.000 0.974 16 G HN 0.170 8.275 8.290 -0.155 0.092 0.579 17 E N -0.106 120.101 120.200 0.011 0.000 2.266 17 E HA 0.388 4.729 4.350 -0.015 0.000 0.268 17 E C -1.008 175.602 176.600 0.017 0.000 0.879 17 E CA -1.616 54.791 56.400 0.012 0.000 0.762 17 E CB 3.228 32.958 29.700 0.049 0.000 1.199 17 E HN 0.195 8.506 8.360 0.043 0.075 0.422 18 C N 2.091 121.328 119.300 -0.105 0.000 2.533 18 C HA 0.043 4.523 4.460 0.033 0.000 0.272 18 C C 0.244 175.034 174.990 -0.333 0.000 1.371 18 C CA 0.921 59.821 59.018 -0.196 0.000 1.758 18 C CB 0.903 28.417 27.740 -0.377 0.000 1.972 18 C HN 0.748 8.885 8.230 -0.155 0.000 0.522 19 F N -1.607 118.355 119.950 0.019 0.000 2.731 19 F HA 0.170 4.687 4.527 -0.017 0.000 0.304 19 F C 0.056 175.843 175.800 -0.022 0.000 1.133 19 F CA -0.085 57.911 58.000 -0.007 0.000 1.380 19 F CB -0.798 38.202 39.000 0.000 0.000 1.079 19 F HN -0.433 7.750 8.300 -0.144 0.031 0.550 20 Q N 0.551 120.404 119.800 0.088 0.000 2.230 20 Q HA 0.368 4.747 4.340 0.065 0.000 0.253 20 Q C -2.168 173.808 176.000 -0.041 0.000 0.919 20 Q CA -3.226 52.603 55.803 0.043 0.000 0.908 20 Q CB 1.976 30.740 28.738 0.044 0.000 1.245 20 Q HN -0.605 7.575 8.270 0.027 0.106 0.437 21 P HA 0.022 4.486 4.420 -0.135 -0.125 0.271 21 P C -1.457 175.760 177.300 -0.140 0.000 1.226 21 P CA -0.175 62.866 63.100 -0.098 0.000 0.765 21 P CB 0.663 32.334 31.700 -0.049 0.000 0.835 22 S N 4.312 119.831 115.700 -0.301 0.000 2.420 22 S HA 0.186 4.653 4.470 -0.003 0.000 0.313 22 S C -1.473 173.010 174.600 -0.195 0.000 1.079 22 S CA -0.670 57.381 58.200 -0.248 0.000 1.104 22 S CB 0.455 63.027 63.200 -1.048 0.000 0.969 22 S HN -0.093 7.981 8.310 -0.394 0.000 0.471 23 K N 5.910 126.251 120.400 -0.098 0.000 2.543 23 K HA 0.887 4.959 4.320 -0.830 -0.250 0.255 23 K C -1.469 175.032 176.600 -0.165 0.000 0.934 23 K CA -1.235 54.800 56.287 -0.420 0.000 0.810 23 K CB 3.876 36.270 32.500 -0.177 0.000 1.315 23 K HN -0.195 8.153 8.250 0.164 0.000 0.433 24 F N -0.374 119.637 119.950 0.101 0.000 2.626 24 F HA 0.319 4.913 4.527 0.112 0.000 0.311 24 F C -2.155 173.706 175.800 0.102 0.000 1.088 24 F CA -2.341 55.732 58.000 0.121 0.000 0.949 24 F CB 2.942 42.040 39.000 0.163 0.000 1.322 24 F HN 0.454 8.082 8.300 -1.120 0.000 0.461 25 K N -0.975 119.603 120.400 0.297 0.000 2.221 25 K HA 0.753 5.220 4.320 -0.016 -0.156 0.258 25 K C -1.301 175.357 176.600 0.096 0.000 0.944 25 K CA -1.147 55.204 56.287 0.107 0.000 0.823 25 K CB 3.251 35.816 32.500 0.107 0.000 1.113 25 K HN 0.024 8.506 8.250 0.387 0.000 0.431 26 I N 1.884 122.293 120.570 -0.269 0.000 2.460 26 I HA 0.130 4.445 4.170 0.070 -0.103 0.298 26 I C -1.362 174.346 176.117 -0.682 0.000 0.989 26 I CA -0.729 60.379 61.300 -0.320 0.000 1.173 26 I CB 2.144 39.747 38.000 -0.662 0.000 1.338 26 I HN 1.239 9.110 8.210 -0.336 0.138 0.456 27 H N 5.111 123.964 119.070 -0.360 0.000 2.906 27 H HA 0.652 5.332 4.556 -0.096 -0.181 0.324 27 H C -1.184 173.899 175.328 -0.407 0.000 0.973 27 H CA -2.004 53.837 56.048 -0.345 0.000 1.321 27 H CB 1.206 30.701 29.762 -0.446 0.000 1.535 27 H HN 0.870 9.126 8.280 -0.040 0.000 0.518 28 A N 4.516 127.420 122.820 0.140 0.000 2.312 28 A HA 0.709 5.109 4.320 -0.163 -0.177 0.328 28 A C -2.001 175.383 177.584 -0.335 0.000 1.158 28 A CA -1.866 50.114 52.037 -0.095 0.000 0.821 28 A CB 2.389 21.235 19.000 -0.256 0.000 1.170 28 A HN 0.273 8.659 8.150 0.393 0.000 0.490 29 V N 3.757 123.536 119.914 -0.225 0.000 2.569 29 V HA 0.677 4.817 4.120 -0.369 -0.241 0.301 29 V C -1.575 174.455 176.094 -0.107 0.000 1.044 29 V CA -0.739 61.428 62.300 -0.223 0.000 0.874 29 V CB 4.382 36.138 31.823 -0.111 0.000 1.002 29 V HN 0.852 9.623 8.190 -0.142 -0.667 0.424 30 D N 5.699 126.051 120.400 -0.080 0.000 2.549 30 D HA 0.488 5.236 4.640 -0.055 -0.140 0.270 30 D C -1.266 175.018 176.300 -0.027 0.000 1.181 30 D CA -3.189 50.783 54.000 -0.047 0.000 1.070 30 D CB 0.853 41.635 40.800 -0.031 0.000 1.154 30 D HN 1.022 9.216 8.370 -0.078 0.129 0.602 31 P HA 0.108 4.522 4.420 -0.011 0.000 0.258 31 P C -1.408 175.891 177.300 -0.002 0.000 1.403 31 P CA 0.627 63.721 63.100 -0.010 0.000 0.826 31 P CB -0.588 31.106 31.700 -0.010 0.000 1.414 32 D N -1.281 119.121 120.400 0.003 0.000 2.479 32 D HA 0.092 4.739 4.640 0.011 0.000 0.218 32 D C 0.297 176.610 176.300 0.022 0.000 1.177 32 D CA -0.187 53.821 54.000 0.013 0.000 0.830 32 D CB 0.185 40.996 40.800 0.019 0.000 1.014 32 D HN 0.012 8.705 8.370 -0.000 -0.323 0.503 33 G N -0.731 108.078 108.800 0.016 0.000 2.198 33 G HA2 -0.438 3.529 3.960 0.013 0.000 0.257 33 G HA3 -0.438 3.539 3.960 0.029 0.000 0.257 33 G C -0.964 173.968 174.900 0.053 0.000 1.042 33 G CA 1.061 46.176 45.100 0.025 0.000 0.791 33 G HN -0.521 7.711 8.290 0.004 0.060 0.502 34 V N -3.099 116.846 119.914 0.052 0.000 3.130 34 V HA 0.328 4.605 4.120 0.262 0.000 0.308 34 V C -1.095 175.068 176.094 0.114 0.000 1.413 34 V CA -2.731 59.663 62.300 0.157 0.000 1.053 34 V CB 2.908 34.808 31.823 0.129 0.000 1.075 34 V HN -0.592 7.743 8.190 0.018 -0.134 0.465 35 H N 2.013 121.085 119.070 0.004 0.000 2.595 35 H HA 0.292 4.900 4.556 -0.030 -0.069 0.264 35 H C -0.613 174.701 175.328 -0.024 0.000 1.503 35 H CA -1.476 54.558 56.048 -0.022 0.000 1.142 35 H CB -1.710 28.024 29.762 -0.046 0.000 1.554 35 H HN 0.197 8.773 8.280 0.493 0.000 0.501 36 R N -1.210 119.325 120.500 0.059 0.000 2.958 36 R HA -0.347 4.169 4.340 0.006 -0.173 0.277 36 R C -1.396 174.939 176.300 0.059 0.000 0.940 36 R CA 0.264 56.379 56.100 0.024 0.000 0.664 36 R CB -0.985 29.298 30.300 -0.029 0.000 1.551 36 R HN -0.228 8.192 8.270 0.037 -0.128 0.455 37 T N -5.170 109.421 114.554 0.060 0.000 2.648 37 T HA -0.396 3.987 4.350 0.055 0.000 0.488 37 T C -0.780 173.967 174.700 0.080 0.000 0.793 37 T CA 0.786 62.920 62.100 0.058 0.000 2.554 37 T CB -0.875 68.016 68.868 0.038 0.000 1.654 37 T HN -0.204 8.069 8.240 0.055 0.000 0.499 38 D N 3.706 124.159 120.400 0.089 0.000 2.515 38 D HA -0.508 4.537 4.640 0.155 -0.312 0.230 38 D C 2.021 178.375 176.300 0.091 0.000 1.181 38 D CA 2.039 56.100 54.000 0.102 0.000 0.875 38 D CB 0.202 41.031 40.800 0.048 0.000 1.213 38 D HN 0.147 8.568 8.370 0.085 0.000 0.478 39 G N 3.585 112.453 108.800 0.114 0.000 2.417 39 G HA2 -0.367 3.615 3.960 0.036 0.000 0.233 39 G HA3 -0.367 3.616 3.960 0.038 0.000 0.233 39 G C 0.065 174.992 174.900 0.044 0.000 1.103 39 G CA 0.551 45.685 45.100 0.055 0.000 0.647 39 G HN 0.198 8.599 8.290 0.185 0.000 0.512 40 G N 1.935 110.772 108.800 0.062 0.000 4.757 40 G HA2 0.208 4.183 3.960 0.026 0.000 0.303 40 G HA3 0.208 4.187 3.960 0.031 0.000 0.303 40 G C -1.854 173.086 174.900 0.066 0.000 1.318 40 G CA -0.498 44.628 45.100 0.044 0.000 1.020 40 G HN -0.232 7.993 8.290 0.074 0.109 0.589 41 D N 1.438 121.915 120.400 0.129 0.000 2.295 41 D HA 0.088 4.771 4.640 0.071 0.000 0.248 41 D C 0.926 177.298 176.300 0.119 0.000 1.154 41 D CA -0.788 53.303 54.000 0.153 0.000 0.857 41 D CB 0.367 41.389 40.800 0.369 0.000 1.117 41 D HN -0.637 7.770 8.370 0.156 0.057 0.468 42 G N 2.493 111.304 108.800 0.019 0.000 2.991 42 G HA2 -0.099 3.882 3.960 0.034 0.000 0.262 42 G HA3 -0.099 3.847 3.960 -0.023 0.000 0.262 42 G C -1.538 173.386 174.900 0.040 0.000 0.765 42 G CA 0.064 45.171 45.100 0.012 0.000 2.051 42 G HN 0.631 8.907 8.290 -0.022 0.000 0.602 43 F N 4.443 124.432 119.950 0.065 0.000 2.371 43 F HA 0.721 5.487 4.527 0.046 -0.211 0.363 43 F C -0.696 175.110 175.800 0.009 0.000 1.122 43 F CA -2.606 55.446 58.000 0.086 0.000 1.129 43 F CB 1.926 41.125 39.000 0.331 0.000 1.173 43 F HN 0.382 8.771 8.300 0.282 0.080 0.489 44 V N 8.805 128.898 119.914 0.298 0.000 2.350 44 V HA 0.432 4.592 4.120 0.066 0.000 0.285 44 V C -2.479 173.647 176.094 0.054 0.000 1.014 44 V CA -2.451 59.915 62.300 0.109 0.000 0.831 44 V CB 2.148 34.005 31.823 0.058 0.000 1.000 44 V HN 1.157 9.435 8.190 0.339 0.115 0.433 45 V N 9.555 129.460 119.914 -0.015 0.000 2.815 45 V HA 0.974 5.225 4.120 -0.111 -0.198 0.314 45 V C -0.368 175.725 176.094 -0.002 0.000 1.064 45 V CA -2.417 59.843 62.300 -0.067 0.000 0.952 45 V CB 3.388 35.131 31.823 -0.133 0.000 1.020 45 V HN 0.120 8.298 8.190 -0.021 0.000 0.439 46 T N 0.609 115.193 114.554 0.051 0.000 3.435 46 T HA 0.238 4.604 4.350 0.027 0.000 0.344 46 T C -1.800 172.944 174.700 0.075 0.000 1.211 46 T CA -1.145 60.984 62.100 0.048 0.000 1.104 46 T CB 2.631 71.514 68.868 0.026 0.000 1.196 46 T HN 0.933 9.099 8.240 0.081 0.122 0.471 47 I N 3.919 124.491 120.570 0.003 0.000 2.846 47 I HA 0.755 5.045 4.170 -0.089 -0.173 0.307 47 I C -2.025 173.954 176.117 -0.231 0.000 1.053 47 I CA -1.576 59.635 61.300 -0.149 0.000 1.050 47 I CB 4.274 42.082 38.000 -0.321 0.000 1.239 47 I HN 0.448 8.653 8.210 -0.009 0.000 0.439 48 E N -0.724 119.294 120.200 -0.304 0.000 2.396 48 E HA 0.374 4.662 4.350 -0.182 -0.047 0.280 48 E C -2.400 174.131 176.600 -0.114 0.000 1.065 48 E CA -0.915 55.377 56.400 -0.180 0.000 0.831 48 E CB 3.150 32.812 29.700 -0.064 0.000 1.272 48 E HN -0.126 8.024 8.360 -0.350 0.000 0.443 49 G N -2.324 106.477 108.800 0.001 0.000 2.634 49 G HA2 0.344 4.367 3.960 0.105 0.000 0.309 49 G HA3 0.344 4.521 3.960 0.245 -0.070 0.309 49 G C -2.899 172.065 174.900 0.108 0.000 1.299 49 G CA -0.241 44.932 45.100 0.121 0.000 0.798 49 G HN 0.196 8.795 8.290 0.010 -0.303 0.490 50 P HA -0.035 4.422 4.420 0.062 0.000 0.237 50 P C -2.115 175.236 177.300 0.085 0.000 1.788 50 P CA -0.343 62.806 63.100 0.082 0.000 1.061 50 P CB -1.880 29.861 31.700 0.068 0.000 1.967 51 A N 2.982 125.851 122.820 0.081 0.000 2.557 51 A HA 0.432 4.788 4.320 0.060 0.000 0.292 51 A C -2.246 175.373 177.584 0.059 0.000 1.139 51 A CA -1.265 50.816 52.037 0.073 0.000 0.665 51 A CB 0.275 19.334 19.000 0.098 0.000 1.285 51 A HN -0.386 8.064 8.150 0.075 -0.255 0.433 52 P HA -0.068 4.374 4.420 0.036 0.000 0.214 52 P C -0.589 176.736 177.300 0.043 0.000 1.167 52 P CA 1.251 64.376 63.100 0.042 0.000 0.882 52 P CB 0.485 32.208 31.700 0.038 0.000 0.777 53 V N 0.260 120.204 119.914 0.050 0.000 2.071 53 V HA 0.024 4.167 4.120 0.038 0.000 0.254 53 V C -0.952 175.193 176.094 0.087 0.000 1.456 53 V CA -1.001 61.330 62.300 0.052 0.000 1.383 53 V CB -2.099 29.748 31.823 0.041 0.000 1.433 53 V HN -0.022 8.199 8.190 0.051 0.000 0.499 54 D N 5.230 125.670 120.400 0.067 0.000 2.269 54 D HA 0.204 4.917 4.640 0.121 0.000 0.220 54 D C -1.533 174.774 176.300 0.011 0.000 0.962 54 D CA 2.457 56.491 54.000 0.058 0.000 0.884 54 D CB -0.611 40.205 40.800 0.026 0.000 1.023 54 D HN -0.478 7.883 8.370 0.047 0.038 0.484 55 P HA 0.156 4.731 4.420 -0.022 -0.168 0.280 55 P C -1.401 175.901 177.300 0.002 0.000 1.386 55 P CA -0.658 62.439 63.100 -0.006 0.000 0.899 55 P CB -0.278 31.419 31.700 -0.004 0.000 1.098 56 V N 7.233 127.148 119.914 0.003 0.000 2.501 56 V HA 0.208 4.320 4.120 -0.013 0.000 0.277 56 V C -1.787 174.288 176.094 -0.031 0.000 1.004 56 V CA -0.712 61.584 62.300 -0.006 0.000 0.862 56 V CB 1.262 33.096 31.823 0.018 0.000 1.035 56 V HN -0.116 8.072 8.190 -0.003 0.000 0.448 57 M N 4.912 124.487 119.600 -0.042 0.000 2.378 57 M HA 0.461 4.897 4.480 -0.073 0.000 0.289 57 M C -2.256 173.996 176.300 -0.081 0.000 1.136 57 M CA -1.863 53.401 55.300 -0.061 0.000 0.917 57 M CB 3.871 36.443 32.600 -0.046 0.000 1.669 57 M HN -0.201 8.066 8.290 -0.038 0.000 0.461 58 V N -1.638 118.217 119.914 -0.098 0.000 3.078 58 V HA 0.525 4.573 4.120 -0.120 0.000 0.311 58 V C -1.999 174.000 176.094 -0.158 0.000 1.138 58 V CA -2.435 59.796 62.300 -0.115 0.000 1.007 58 V CB 3.322 35.092 31.823 -0.088 0.000 1.045 58 V HN 0.934 9.067 8.190 -0.096 0.000 0.432 59 D N 1.649 121.905 120.400 -0.240 0.000 2.502 59 D HA 0.138 4.543 4.640 -0.392 0.000 0.249 59 D C -1.216 174.960 176.300 -0.207 0.000 1.092 59 D CA -1.340 52.389 54.000 -0.453 0.000 0.839 59 D CB 2.510 42.790 40.800 -0.868 0.000 1.264 59 D HN -0.158 8.089 8.370 -0.205 0.000 0.511 60 N N 4.122 122.834 118.700 0.019 0.000 2.415 60 N HA 0.080 4.808 4.740 -0.021 0.000 0.176 60 N C 0.827 176.368 175.510 0.052 0.000 1.042 60 N CA -0.523 52.546 53.050 0.032 0.000 0.902 60 N CB 0.984 39.501 38.487 0.050 0.000 0.986 60 N HN 0.098 8.642 8.380 0.274 0.000 0.447 61 G N -1.444 107.459 108.800 0.170 0.000 2.132 61 G HA2 -0.317 3.776 3.960 0.188 0.000 0.228 61 G HA3 -0.317 3.672 3.960 0.047 0.000 0.228 61 G C -1.208 173.761 174.900 0.116 0.000 1.000 61 G CA 0.347 45.534 45.100 0.145 0.000 0.693 61 G HN 0.364 9.070 8.290 0.357 -0.202 0.515 62 D N -2.085 118.370 120.400 0.091 0.000 2.623 62 D HA 0.076 4.786 4.640 -0.073 -0.114 0.252 62 D C 0.961 177.050 176.300 -0.351 0.000 1.294 62 D CA -1.806 52.138 54.000 -0.093 0.000 0.824 62 D CB 0.242 40.989 40.800 -0.088 0.000 1.070 62 D HN -0.692 7.797 8.370 0.199 0.000 0.487 63 G N -0.957 107.625 108.800 -0.363 0.000 2.234 63 G HA2 -0.439 3.542 3.960 -0.315 0.000 0.260 63 G HA3 -0.439 2.328 3.960 -1.876 0.067 0.260 63 G C -0.563 173.862 174.900 -0.792 0.000 0.987 63 G CA 0.690 45.299 45.100 -0.818 0.000 0.625 63 G HN 0.226 8.362 8.290 -0.026 0.138 0.532 64 T N 0.229 114.328 114.554 -0.759 0.000 2.841 64 T HA 0.976 5.067 4.350 -0.872 -0.264 0.285 64 T C -1.377 172.963 174.700 -0.599 0.000 0.991 64 T CA -2.149 59.489 62.100 -0.770 0.000 0.966 64 T CB 1.956 70.490 68.868 -0.557 0.000 0.962 64 T HN -0.060 8.145 8.240 -0.515 -0.274 0.438 65 Y N 2.620 122.683 120.300 -0.395 0.000 2.549 65 Y HA 0.089 4.497 4.550 -0.236 0.000 0.339 65 Y C -1.866 173.860 175.900 -0.290 0.000 1.053 65 Y CA -2.554 55.351 58.100 -0.325 0.000 1.105 65 Y CB 3.222 41.446 38.460 -0.393 0.000 1.258 65 Y HN 0.502 8.161 8.280 -0.860 0.105 0.478 66 D N -1.124 119.257 120.400 -0.032 0.000 2.433 66 D HA 0.888 5.667 4.640 -0.086 -0.191 0.236 66 D C -1.291 174.936 176.300 -0.123 0.000 1.026 66 D CA -2.237 51.709 54.000 -0.089 0.000 0.884 66 D CB 3.945 44.694 40.800 -0.085 0.000 1.384 66 D HN 0.165 8.535 8.370 0.001 0.000 0.477 67 V N -5.357 114.428 119.914 -0.216 0.000 2.841 67 V HA 0.678 4.778 4.120 -0.154 -0.073 0.310 67 V C -2.184 173.624 176.094 -0.477 0.000 1.090 67 V CA -2.570 59.580 62.300 -0.249 0.000 0.930 67 V CB 3.431 35.194 31.823 -0.101 0.000 1.014 67 V HN 0.154 8.177 8.190 -0.279 0.000 0.425 68 E N 4.172 124.220 120.200 -0.252 0.000 2.311 68 E HA 0.825 5.142 4.350 -0.395 -0.204 0.281 68 E C -1.594 175.028 176.600 0.035 0.000 0.905 68 E CA -1.156 55.115 56.400 -0.214 0.000 0.778 68 E CB 3.267 32.852 29.700 -0.192 0.000 1.240 68 E HN -0.143 8.136 8.360 -0.135 0.000 0.410 69 F N 0.603 120.435 119.950 -0.197 0.000 2.603 69 F HA 0.538 4.997 4.527 -0.113 0.000 0.317 69 F C -2.013 173.704 175.800 -0.139 0.000 1.066 69 F CA -2.460 55.454 58.000 -0.143 0.000 0.941 69 F CB 4.264 43.175 39.000 -0.147 0.000 1.291 69 F HN 0.243 8.605 8.300 0.104 0.000 0.472 70 E N 1.059 121.089 120.200 -0.283 0.000 2.432 70 E HA 0.429 4.432 4.350 -0.579 0.000 0.272 70 E C -2.361 174.152 176.600 -0.146 0.000 0.937 70 E CA -3.125 53.076 56.400 -0.332 0.000 0.812 70 E CB 3.407 33.006 29.700 -0.169 0.000 1.377 70 E HN 0.018 8.353 8.360 -0.042 0.000 0.399 71 P HA 0.234 4.654 4.420 0.000 0.000 0.279 71 P C -1.373 175.819 177.300 -0.179 0.000 1.276 71 P CA -0.755 62.305 63.100 -0.067 0.000 0.801 71 P CB 1.404 33.121 31.700 0.028 0.000 1.127 72 K N -5.725 114.560 120.400 -0.193 0.000 2.619 72 K HA 0.238 3.970 4.320 -0.979 0.000 0.201 72 K C -1.489 174.837 176.600 -0.456 0.000 1.090 72 K CA -0.343 55.739 56.287 -0.340 0.000 1.063 72 K CB -0.230 32.442 32.500 0.287 0.000 0.810 72 K HN 0.391 8.585 8.250 -0.093 0.000 0.506 73 E N -1.667 118.296 120.200 -0.395 0.000 2.212 73 E HA 0.060 4.312 4.350 -0.163 0.000 0.139 73 E C -1.922 174.577 176.600 -0.169 0.000 1.180 73 E CA -1.481 54.802 56.400 -0.194 0.000 0.838 73 E CB 1.232 30.907 29.700 -0.041 0.000 2.142 73 E HN -0.863 7.291 8.360 -0.344 0.000 0.492 74 A N -0.092 122.685 122.820 -0.071 0.000 2.274 74 A HA 0.474 4.952 4.320 -0.079 -0.205 0.309 74 A C -0.499 177.069 177.584 -0.027 0.000 1.226 74 A CA -1.089 50.915 52.037 -0.055 0.000 0.853 74 A CB 0.238 19.218 19.000 -0.034 0.000 1.146 74 A HN 0.283 8.410 8.150 -0.040 0.000 0.518 75 G N 0.716 109.499 108.800 -0.029 0.000 2.646 75 G HA2 0.067 4.034 3.960 0.013 0.000 0.291 75 G HA3 0.067 4.096 3.960 0.116 0.000 0.291 75 G C -3.564 171.282 174.900 -0.091 0.000 1.445 75 G CA -0.149 44.964 45.100 0.021 0.000 0.814 75 G HN -0.498 7.752 8.290 -0.067 0.000 0.495 76 D N -2.212 118.157 120.400 -0.051 0.000 2.299 76 D HA 0.466 4.885 4.640 -0.481 -0.067 0.243 76 D C -1.694 174.646 176.300 0.067 0.000 0.982 76 D CA -1.525 52.358 54.000 -0.195 0.000 0.924 76 D CB 2.838 43.577 40.800 -0.102 0.000 1.238 76 D HN -0.040 8.350 8.370 0.034 0.000 0.484 77 Y N -4.491 115.820 120.300 0.018 0.000 2.409 77 Y HA 0.424 5.062 4.550 -0.079 -0.135 0.339 77 Y C -0.509 175.331 175.900 -0.101 0.000 1.033 77 Y CA -3.290 54.780 58.100 -0.050 0.000 1.094 77 Y CB 2.649 41.104 38.460 -0.007 0.000 1.210 77 Y HN 0.988 8.948 8.280 -0.289 0.146 0.456 78 V N 3.369 123.308 119.914 0.042 0.000 2.448 78 V HA 0.719 5.012 4.120 -0.000 -0.174 0.295 78 V C -2.018 174.058 176.094 -0.030 0.000 1.025 78 V CA -3.065 59.234 62.300 -0.001 0.000 0.859 78 V CB 2.876 34.703 31.823 0.008 0.000 0.988 78 V HN 0.138 8.324 8.190 -0.007 0.000 0.431 79 I N 6.052 126.616 120.570 -0.010 0.000 2.707 79 I HA 0.467 4.788 4.170 0.095 -0.094 0.309 79 I C -1.605 174.698 176.117 0.310 0.000 1.001 79 I CA -3.333 58.027 61.300 0.100 0.000 1.129 79 I CB 1.293 39.164 38.000 -0.214 0.000 1.308 79 I HN -0.013 8.181 8.210 -0.026 0.000 0.466 80 N N 0.179 119.178 118.700 0.499 0.000 2.549 80 N HA 0.257 5.161 4.740 0.273 0.000 0.290 80 N C -2.507 173.024 175.510 0.034 0.000 1.122 80 N CA -0.192 53.022 53.050 0.273 0.000 0.885 80 N CB 3.545 42.105 38.487 0.122 0.000 1.455 80 N HN -0.065 8.679 8.380 0.607 0.000 0.521 81 L N 5.715 126.757 121.223 -0.302 0.000 2.441 81 L HA 0.605 4.779 4.340 -0.464 -0.113 0.270 81 L C -2.246 174.497 176.870 -0.210 0.000 0.973 81 L CA -0.479 53.933 54.840 -0.713 0.000 0.842 81 L CB 3.015 43.672 42.059 -2.337 0.000 1.239 81 L HN 0.343 8.546 8.230 -0.045 0.000 0.406 82 T N 4.820 119.378 114.554 0.007 0.000 2.886 82 T HA 0.801 5.339 4.350 0.015 -0.179 0.292 82 T C -1.941 172.801 174.700 0.070 0.000 1.012 82 T CA -1.749 60.380 62.100 0.048 0.000 0.982 82 T CB 3.066 71.951 68.868 0.029 0.000 1.018 82 T HN 0.995 9.146 8.240 0.051 0.120 0.451 83 L N 5.715 126.870 121.223 -0.114 0.000 2.502 83 L HA 0.813 5.237 4.340 -0.355 -0.297 0.249 83 L C -1.934 174.799 176.870 -0.228 0.000 1.446 83 L CA -0.446 54.161 54.840 -0.388 0.000 0.887 83 L CB 0.326 41.810 42.059 -0.958 0.000 1.126 83 L HN -0.002 8.181 8.230 -0.078 0.000 0.509 84 D N 2.157 122.482 120.400 -0.125 0.000 4.420 84 D HA -0.084 4.510 4.640 -0.078 0.000 0.114 84 D C -0.231 176.043 176.300 -0.043 0.000 0.396 84 D CA 1.108 55.060 54.000 -0.081 0.000 0.581 84 D CB 0.379 41.132 40.800 -0.079 0.000 1.638 84 D HN -0.089 8.225 8.370 -0.093 0.000 0.052 85 G N -3.002 105.778 108.800 -0.032 0.000 2.370 85 G HA2 -0.289 3.667 3.960 -0.007 0.000 0.174 85 G HA3 -0.289 3.664 3.960 -0.012 0.000 0.174 85 G C -1.867 173.031 174.900 -0.004 0.000 1.002 85 G CA 0.183 45.276 45.100 -0.013 0.000 0.730 85 G HN 0.122 8.388 8.290 -0.040 0.000 0.497 86 D N -0.713 119.683 120.400 -0.006 0.000 2.585 86 D HA 0.363 5.012 4.640 0.015 0.000 0.254 86 D C -1.984 174.327 176.300 0.018 0.000 1.067 86 D CA -1.607 52.398 54.000 0.009 0.000 1.090 86 D CB 2.928 43.733 40.800 0.008 0.000 1.408 86 D HN -0.431 7.927 8.370 -0.020 0.000 0.554 87 N N -2.016 116.708 118.700 0.040 0.000 2.404 87 N HA 0.770 5.781 4.740 0.029 -0.253 0.297 87 N C -0.074 175.492 175.510 0.094 0.000 1.163 87 N CA -1.230 51.855 53.050 0.059 0.000 0.864 87 N CB 2.175 40.718 38.487 0.094 0.000 1.247 87 N HN 0.003 8.409 8.380 0.043 0.000 0.510 88 V N -1.743 118.250 119.914 0.132 0.000 3.376 88 V HA -0.080 4.130 4.120 0.150 0.000 0.303 88 V C 1.220 177.440 176.094 0.210 0.000 1.100 88 V CA 0.119 62.539 62.300 0.201 0.000 1.126 88 V CB 0.729 32.742 31.823 0.316 0.000 1.085 88 V HN 0.037 8.272 8.190 0.075 0.000 0.480 89 N N 0.624 119.428 118.700 0.172 0.000 2.413 89 N HA -0.086 4.716 4.740 0.103 0.000 0.207 89 N C -0.170 175.405 175.510 0.108 0.000 1.206 89 N CA 0.930 54.050 53.050 0.117 0.000 0.832 89 N CB -0.432 38.103 38.487 0.080 0.000 1.037 89 N HN 0.585 9.068 8.380 0.171 0.000 0.467 90 G N -4.253 104.643 108.800 0.160 0.000 4.399 90 G HA2 0.061 4.017 3.960 -0.006 0.000 0.268 90 G HA3 0.061 4.021 3.960 0.001 0.000 0.268 90 G C -1.693 173.147 174.900 -0.100 0.000 1.038 90 G CA -0.041 45.075 45.100 0.027 0.000 0.811 90 G HN -0.292 8.047 8.290 0.278 0.118 0.408 91 F N 0.636 120.598 119.950 0.020 0.000 2.514 91 F HA 0.431 4.952 4.527 -0.010 0.000 0.281 91 F C -1.550 174.256 175.800 0.008 0.000 1.060 91 F CA 2.279 60.287 58.000 0.013 0.000 1.397 91 F CB 0.325 39.352 39.000 0.044 0.000 1.129 91 F HN -0.717 7.780 8.300 0.328 0.000 0.620 92 P HA 0.049 4.664 4.420 0.110 -0.128 0.252 92 P C -0.850 176.476 177.300 0.043 0.000 1.265 92 P CA 0.209 63.371 63.100 0.104 0.000 0.775 92 P CB -0.508 31.248 31.700 0.092 0.000 1.128 93 K N -0.761 119.644 120.400 0.007 0.000 2.177 93 K HA 0.140 4.453 4.320 -0.011 0.000 0.238 93 K C -1.280 175.295 176.600 -0.041 0.000 1.015 93 K CA -0.869 55.402 56.287 -0.026 0.000 0.922 93 K CB 1.930 34.398 32.500 -0.053 0.000 1.127 93 K HN -0.519 7.583 8.250 -0.001 0.147 0.469 94 T N 2.976 117.505 114.554 -0.042 0.000 2.812 94 T HA 0.811 5.368 4.350 -0.026 -0.223 0.282 94 T C -0.914 173.747 174.700 -0.064 0.000 0.990 94 T CA -0.763 61.314 62.100 -0.038 0.000 0.960 94 T CB 1.498 70.350 68.868 -0.027 0.000 0.948 94 T HN -0.006 8.210 8.240 -0.040 0.000 0.438 95 V N 6.295 126.170 119.914 -0.065 0.000 2.837 95 V HA 0.179 4.231 4.120 -0.112 0.000 0.310 95 V C -1.212 174.715 176.094 -0.278 0.000 1.059 95 V CA -2.384 59.840 62.300 -0.127 0.000 1.004 95 V CB 2.743 34.531 31.823 -0.057 0.000 1.045 95 V HN 1.045 9.124 8.190 -0.008 0.106 0.465 96 T N 6.447 120.830 114.554 -0.285 0.000 2.863 96 T HA 0.179 4.299 4.350 -0.384 0.000 0.285 96 T C -1.650 172.831 174.700 -0.364 0.000 1.009 96 T CA -0.488 61.417 62.100 -0.324 0.000 0.989 96 T CB 2.159 70.923 68.868 -0.174 0.000 1.004 96 T HN 0.197 8.315 8.240 -0.204 0.000 0.455 97 V N 4.472 124.148 119.914 -0.397 0.000 2.769 97 V HA 0.182 4.277 4.120 -0.194 -0.091 0.312 97 V C -1.145 174.863 176.094 -0.143 0.000 1.061 97 V CA -1.862 60.285 62.300 -0.254 0.000 0.931 97 V CB 3.110 34.786 31.823 -0.246 0.000 1.010 97 V HN 0.875 8.723 8.190 -0.397 0.104 0.433 98 K N 6.087 126.432 120.400 -0.092 0.000 2.520 98 K HA 0.541 4.825 4.320 -0.061 0.000 0.256 98 K C -1.738 174.831 176.600 -0.053 0.000 1.033 98 K CA -3.844 52.407 56.287 -0.060 0.000 1.007 98 K CB -1.159 31.318 32.500 -0.037 0.000 1.330 98 K HN -0.202 7.999 8.250 -0.081 0.000 0.507 99 P HA -0.022 4.473 4.420 -0.035 -0.096 0.266 99 P C -0.866 176.439 177.300 0.009 0.000 1.419 99 P CA -0.431 62.660 63.100 -0.015 0.000 1.112 99 P CB -1.594 30.110 31.700 0.007 0.000 1.438 100 A N 0.000 122.792 122.820 -0.046 0.000 2.254 100 A HA 0.000 4.370 4.320 0.083 0.000 0.244 100 A CA 0.000 52.066 52.037 0.049 0.000 0.836 100 A CB 0.000 18.732 19.000 -0.448 0.000 0.831 100 A HN 0.000 7.967 8.150 -0.134 0.103 0.486