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 2k50_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKPEHRMDTI SKLEEGAETP VTGRVMKISS PRTFTTRKGR EGKLANVIIA DATA SEQUENCE DDTGELRAVF WTENIKLLKK FREGDVIRIK DVNIRGGFGG RKEAHLMPRS DATA SEQUENCE TVEVLDPLEH 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 4.478 4.480 -0.004 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 K N 3.867 124.268 120.400 0.001 0.000 2.237 2 K HA 0.363 4.688 4.320 0.009 0.000 0.270 2 K C -1.386 175.220 176.600 0.010 0.000 1.015 2 K CA -1.151 55.140 56.287 0.007 0.000 0.949 2 K CB -0.430 32.074 32.500 0.007 0.000 0.976 2 K HN 0.127 8.377 8.250 -0.001 0.000 0.472 3 P HA -0.024 4.415 4.420 0.032 0.000 0.265 3 P C 0.742 178.053 177.300 0.019 0.000 1.187 3 P CA -0.356 62.767 63.100 0.038 0.000 0.766 3 P CB 0.839 32.583 31.700 0.074 0.000 0.820 4 E N 1.787 121.971 120.200 -0.026 0.000 2.160 4 E HA -0.345 3.963 4.350 -0.070 0.000 0.195 4 E C 0.500 177.025 176.600 -0.125 0.000 0.991 4 E CA 2.173 58.510 56.400 -0.105 0.000 0.810 4 E CB -0.155 29.431 29.700 -0.191 0.000 0.742 4 E HN 0.489 8.838 8.360 -0.019 0.000 0.466 5 H N -3.579 115.489 119.070 -0.003 0.000 2.559 5 H HA -0.072 4.482 4.556 -0.002 0.000 0.273 5 H C -0.186 175.141 175.328 -0.002 0.000 1.000 5 H CA 0.430 56.477 56.048 -0.002 0.000 1.195 5 H CB -0.339 29.422 29.762 -0.001 0.000 1.368 5 H HN -0.252 8.026 8.280 0.039 0.026 0.592 6 R N 1.509 122.059 120.500 0.084 0.000 2.216 6 R HA 0.050 4.425 4.340 0.057 0.000 0.332 6 R C -0.975 175.340 176.300 0.026 0.000 1.056 6 R CA -0.489 55.641 56.100 0.050 0.000 0.901 6 R CB 0.270 30.591 30.300 0.036 0.000 1.039 6 R HN -0.488 7.628 8.270 0.062 0.192 0.456 7 M N 6.750 126.365 119.600 0.025 0.000 2.036 7 M HA 0.296 4.780 4.480 0.007 0.000 0.337 7 M C -1.361 174.945 176.300 0.011 0.000 1.012 7 M CA -0.516 54.792 55.300 0.013 0.000 0.962 7 M CB 0.289 32.897 32.600 0.014 0.000 1.423 7 M HN 0.187 8.496 8.290 0.032 0.000 0.405 8 D N 6.776 127.180 120.400 0.008 0.000 2.339 8 D HA 0.135 4.780 4.640 0.008 0.000 0.245 8 D C 0.041 176.345 176.300 0.006 0.000 1.115 8 D CA 0.622 54.626 54.000 0.007 0.000 0.917 8 D CB 1.134 41.938 40.800 0.006 0.000 1.192 8 D HN 0.296 8.670 8.370 0.006 0.000 0.428 9 T N -4.569 109.989 114.554 0.006 0.000 2.824 9 T HA 0.073 4.426 4.350 0.005 0.000 0.277 9 T C 0.860 175.565 174.700 0.008 0.000 0.975 9 T CA -1.074 61.029 62.100 0.006 0.000 0.966 9 T CB 2.545 71.417 68.868 0.007 0.000 1.054 9 T HN -0.283 7.961 8.240 0.007 0.000 0.533 10 I N -0.143 120.432 120.570 0.009 0.000 2.194 10 I HA -0.526 3.653 4.170 0.015 0.000 0.246 10 I C 1.722 177.848 176.117 0.014 0.000 1.093 10 I CA 4.046 65.354 61.300 0.014 0.000 1.355 10 I CB -0.612 37.398 38.000 0.017 0.000 1.046 10 I HN 0.546 8.761 8.210 0.008 0.000 0.413 11 S N -2.743 112.963 115.700 0.011 0.000 2.423 11 S HA -0.268 4.208 4.470 0.009 0.000 0.231 11 S C 1.167 175.770 174.600 0.005 0.000 1.014 11 S CA 2.432 60.636 58.200 0.008 0.000 0.965 11 S CB -0.011 63.193 63.200 0.006 0.000 0.785 11 S HN -0.380 7.936 8.310 0.010 0.000 0.495 12 K N -1.629 118.774 120.400 0.006 0.000 2.367 12 K HA -0.031 4.291 4.320 0.003 0.000 0.194 12 K C 0.498 177.101 176.600 0.005 0.000 1.027 12 K CA -1.533 54.757 56.287 0.004 0.000 1.075 12 K CB 0.227 32.730 32.500 0.005 0.000 0.845 12 K HN -0.412 7.687 8.250 0.007 0.155 0.529 13 L N 1.995 123.223 121.223 0.008 0.000 2.628 13 L HA -0.198 4.147 4.340 0.008 0.000 0.274 13 L C -0.785 176.090 176.870 0.009 0.000 1.209 13 L CA 0.187 55.033 54.840 0.010 0.000 0.930 13 L CB -0.033 42.035 42.059 0.015 0.000 1.183 13 L HN -0.492 7.587 8.230 0.009 0.156 0.492 14 E N 2.647 122.851 120.200 0.006 0.000 2.259 14 E HA 0.019 4.370 4.350 0.002 0.000 0.281 14 E C -0.294 176.310 176.600 0.006 0.000 1.027 14 E CA -1.278 55.125 56.400 0.004 0.000 0.838 14 E CB 1.437 31.138 29.700 0.001 0.000 1.066 14 E HN 0.156 8.519 8.360 0.006 0.000 0.401 15 E N 5.533 125.736 120.200 0.005 0.000 2.384 15 E HA -0.335 4.170 4.350 0.013 -0.148 0.266 15 E C 0.647 177.245 176.600 -0.002 0.000 1.012 15 E CA 0.317 56.720 56.400 0.006 0.000 0.901 15 E CB -0.251 29.452 29.700 0.005 0.000 0.967 15 E HN 0.427 8.789 8.360 0.002 0.000 0.435 16 G N 4.398 113.195 108.800 -0.005 0.000 2.179 16 G HA2 -0.486 3.462 3.960 -0.021 0.000 0.260 16 G HA3 -0.486 3.465 3.960 -0.014 0.000 0.260 16 G C -1.158 173.735 174.900 -0.011 0.000 0.977 16 G CA -0.103 44.989 45.100 -0.013 0.000 0.641 16 G HN 0.942 9.130 8.290 -0.001 0.101 0.533 17 A N -0.109 122.708 122.820 -0.005 0.000 2.293 17 A HA 0.188 4.502 4.320 -0.009 0.000 0.302 17 A C -2.047 175.535 177.584 -0.004 0.000 1.119 17 A CA -0.701 51.333 52.037 -0.005 0.000 0.823 17 A CB 1.945 20.944 19.000 -0.002 0.000 1.097 17 A HN -0.694 7.385 8.150 -0.000 0.071 0.491 18 E N 1.795 121.990 120.200 -0.008 0.000 2.102 18 E HA 0.620 5.163 4.350 -0.003 -0.194 0.263 18 E C -0.753 175.840 176.600 -0.011 0.000 0.894 18 E CA -0.946 55.449 56.400 -0.009 0.000 0.746 18 E CB 1.325 31.016 29.700 -0.015 0.000 1.129 18 E HN 0.314 8.667 8.360 -0.011 0.000 0.416 19 T N 5.978 120.528 114.554 -0.008 0.000 2.889 19 T HA 0.444 4.784 4.350 -0.017 0.000 0.315 19 T C -2.646 172.047 174.700 -0.013 0.000 1.291 19 T CA -2.964 59.129 62.100 -0.012 0.000 1.028 19 T CB 2.168 71.032 68.868 -0.007 0.000 1.235 19 T HN 0.381 8.620 8.240 -0.002 0.000 0.491 20 P HA 0.311 4.816 4.420 -0.026 -0.101 0.275 20 P C -1.250 176.039 177.300 -0.018 0.000 1.228 20 P CA -0.683 62.404 63.100 -0.022 0.000 0.786 20 P CB 0.872 32.558 31.700 -0.024 0.000 0.927 21 V N -5.012 114.887 119.914 -0.024 0.000 3.001 21 V HA 0.561 4.674 4.120 -0.012 0.000 0.314 21 V C -1.473 174.605 176.094 -0.026 0.000 1.099 21 V CA -2.495 59.793 62.300 -0.020 0.000 0.989 21 V CB 3.422 35.235 31.823 -0.017 0.000 1.040 21 V HN 0.799 8.970 8.190 -0.033 0.000 0.434 22 T N 2.806 117.348 114.554 -0.020 0.000 2.933 22 T HA 0.615 5.096 4.350 -0.038 -0.154 0.305 22 T C -1.101 173.586 174.700 -0.021 0.000 1.092 22 T CA -1.013 61.072 62.100 -0.025 0.000 1.008 22 T CB 2.947 71.805 68.868 -0.017 0.000 1.102 22 T HN 0.098 8.330 8.240 -0.013 0.000 0.469 23 G N 1.005 109.787 108.800 -0.030 0.000 2.466 23 G HA2 0.304 4.257 3.960 -0.012 0.000 0.291 23 G HA3 0.304 4.256 3.960 -0.014 0.000 0.291 23 G C -2.938 171.945 174.900 -0.029 0.000 1.460 23 G CA 0.661 45.748 45.100 -0.021 0.000 0.791 23 G HN 0.456 8.719 8.290 -0.045 0.000 0.505 24 R N -0.028 120.464 120.500 -0.014 0.000 2.234 24 R HA 0.156 4.485 4.340 -0.018 0.000 0.324 24 R C 0.239 176.538 176.300 -0.002 0.000 1.054 24 R CA -0.596 55.499 56.100 -0.009 0.000 0.912 24 R CB 1.349 31.651 30.300 0.003 0.000 1.030 24 R HN 0.309 8.479 8.270 -0.005 0.097 0.455 25 V N 6.478 126.391 119.914 -0.003 0.000 2.409 25 V HA -0.307 3.942 4.120 0.026 -0.114 0.270 25 V C -1.163 174.957 176.094 0.044 0.000 1.019 25 V CA 1.931 64.249 62.300 0.030 0.000 1.066 25 V CB -0.808 31.062 31.823 0.079 0.000 1.021 25 V HN 0.668 8.849 8.190 -0.014 0.000 0.476 26 M N 8.932 128.554 119.600 0.036 0.000 2.276 26 M HA -0.074 4.422 4.480 0.027 0.000 0.262 26 M C -0.513 175.805 176.300 0.030 0.000 1.098 26 M CA 2.452 57.769 55.300 0.029 0.000 1.167 26 M CB 1.211 33.824 32.600 0.022 0.000 1.337 26 M HN 0.265 8.576 8.290 0.035 0.000 0.446 27 K N -3.717 116.703 120.400 0.032 0.000 2.422 27 K HA 0.303 4.801 4.320 0.015 -0.169 0.251 27 K C -1.832 174.785 176.600 0.028 0.000 0.933 27 K CA -2.053 54.247 56.287 0.021 0.000 0.798 27 K CB 3.355 35.860 32.500 0.008 0.000 1.238 27 K HN -0.635 7.637 8.250 0.037 0.000 0.428 28 I N 2.568 123.141 120.570 0.005 0.000 2.436 28 I HA 0.182 4.352 4.170 -0.001 0.000 0.289 28 I C -0.933 175.154 176.117 -0.049 0.000 1.010 28 I CA -0.703 60.584 61.300 -0.022 0.000 1.098 28 I CB 2.294 40.259 38.000 -0.058 0.000 1.266 28 I HN 0.535 9.125 8.210 -0.005 -0.384 0.434 29 S N 6.959 122.626 115.700 -0.056 0.000 2.549 29 S HA 0.352 4.789 4.470 -0.055 0.000 0.297 29 S C -0.050 174.501 174.600 -0.082 0.000 1.115 29 S CA -1.110 57.055 58.200 -0.060 0.000 1.059 29 S CB 1.656 64.829 63.200 -0.046 0.000 1.046 29 S HN -0.027 8.254 8.310 -0.049 0.000 0.506 30 S N 3.674 119.329 115.700 -0.074 0.000 2.579 30 S HA 0.179 4.588 4.470 -0.101 0.000 0.275 30 S C -1.004 173.554 174.600 -0.069 0.000 1.345 30 S CA -1.751 56.401 58.200 -0.079 0.000 1.031 30 S CB -0.464 62.698 63.200 -0.064 0.000 0.892 30 S HN 0.186 8.459 8.310 -0.062 0.000 0.529 31 P HA -0.176 4.350 4.420 -0.055 -0.138 0.265 31 P C -1.286 175.996 177.300 -0.031 0.000 1.193 31 P CA -0.142 62.928 63.100 -0.051 0.000 0.765 31 P CB 0.403 32.074 31.700 -0.048 0.000 0.823 32 R N 4.809 125.303 120.500 -0.011 0.000 2.202 32 R HA 0.093 4.442 4.340 0.015 0.000 0.334 32 R C -0.892 175.462 176.300 0.090 0.000 1.036 32 R CA -0.979 55.140 56.100 0.031 0.000 0.878 32 R CB 0.903 31.221 30.300 0.031 0.000 1.067 32 R HN 0.730 8.860 8.270 -0.027 0.124 0.457 33 T N 9.116 123.700 114.554 0.050 0.000 2.856 33 T HA 0.558 5.036 4.350 -0.114 -0.197 0.292 33 T C -0.352 174.411 174.700 0.105 0.000 0.980 33 T CA 0.268 62.361 62.100 -0.010 0.000 1.091 33 T CB 0.596 69.437 68.868 -0.046 0.000 0.936 33 T HN 0.213 8.472 8.240 0.032 0.000 0.503 34 F N 3.399 123.381 119.950 0.052 0.000 2.613 34 F HA 0.471 5.026 4.527 0.047 0.000 0.310 34 F C -1.939 173.900 175.800 0.064 0.000 1.085 34 F CA -2.185 55.853 58.000 0.063 0.000 0.945 34 F CB 2.149 41.206 39.000 0.094 0.000 1.298 34 F HN 0.612 8.451 8.300 -0.574 0.116 0.455 35 T N 3.523 118.222 114.554 0.243 0.000 2.782 35 T HA 0.061 4.433 4.350 0.037 0.000 0.298 35 T C -0.474 174.363 174.700 0.228 0.000 0.944 35 T CA 0.333 62.517 62.100 0.139 0.000 1.001 35 T CB -0.171 68.758 68.868 0.101 0.000 0.932 35 T HN 0.042 8.452 8.240 0.283 0.000 0.524 36 T N 4.453 119.109 114.554 0.170 0.000 2.928 36 T HA 0.188 4.699 4.350 0.269 0.000 0.284 36 T C 1.096 175.858 174.700 0.103 0.000 1.008 36 T CA -2.539 59.686 62.100 0.208 0.000 1.057 36 T CB 1.412 70.427 68.868 0.245 0.000 1.018 36 T HN -0.010 8.252 8.240 0.037 0.000 0.493 37 R N 5.638 126.192 120.500 0.091 0.000 2.299 37 R HA -0.054 4.314 4.340 0.047 0.000 0.197 37 R C 0.810 177.133 176.300 0.040 0.000 0.971 37 R CA 1.773 57.905 56.100 0.054 0.000 1.030 37 R CB -0.066 30.260 30.300 0.044 0.000 0.932 37 R HN 0.538 8.872 8.270 0.108 0.000 0.477 38 K N -1.813 118.615 120.400 0.046 0.000 2.360 38 K HA -0.144 4.190 4.320 0.025 0.000 0.201 38 K C 0.447 177.060 176.600 0.020 0.000 1.046 38 K CA 0.032 56.338 56.287 0.031 0.000 0.945 38 K CB 0.069 32.592 32.500 0.038 0.000 0.750 38 K HN -0.508 7.731 8.250 0.067 0.052 0.464 39 G N -1.613 107.198 108.800 0.018 0.000 2.176 39 G HA2 -0.321 3.643 3.960 0.008 0.000 0.253 39 G HA3 -0.321 3.643 3.960 0.007 0.000 0.253 39 G C -0.702 174.196 174.900 -0.003 0.000 0.979 39 G CA 0.222 45.326 45.100 0.008 0.000 0.641 39 G HN -0.759 7.484 8.290 0.026 0.063 0.530 40 R N -0.164 120.332 120.500 -0.008 0.000 2.596 40 R HA 0.139 4.466 4.340 -0.021 0.000 0.267 40 R C 0.900 177.160 176.300 -0.067 0.000 1.026 40 R CA -1.311 54.773 56.100 -0.026 0.000 1.087 40 R CB 1.038 31.330 30.300 -0.013 0.000 1.132 40 R HN -0.505 7.702 8.270 0.003 0.064 0.531 41 E N 0.597 120.748 120.200 -0.081 0.000 2.118 41 E HA -0.305 3.987 4.350 -0.097 0.000 0.195 41 E C 0.479 176.927 176.600 -0.252 0.000 0.992 41 E CA 0.861 57.189 56.400 -0.120 0.000 0.804 41 E CB -0.073 29.572 29.700 -0.091 0.000 0.741 41 E HN 0.556 8.881 8.360 -0.058 0.000 0.458 42 G N 0.093 108.698 108.800 -0.324 0.000 3.414 42 G HA2 -0.397 3.228 3.960 -0.557 0.000 0.504 42 G HA3 -0.397 3.053 3.960 -1.097 -0.148 0.504 42 G C -2.086 172.238 174.900 -0.961 0.000 0.936 42 G CA -0.148 44.476 45.100 -0.794 0.000 0.748 42 G HN -0.391 7.775 8.290 -0.193 0.008 0.408 43 K N 1.924 122.028 120.400 -0.495 0.000 2.536 43 K HA 0.888 5.363 4.320 -0.120 -0.227 0.269 43 K C -1.916 174.804 176.600 0.200 0.000 0.965 43 K CA -1.548 54.678 56.287 -0.103 0.000 0.860 43 K CB 4.361 36.821 32.500 -0.067 0.000 1.423 43 K HN -0.306 7.808 8.250 -0.226 0.000 0.438 44 L N -4.591 116.682 121.223 0.084 0.000 2.470 44 L HA 0.819 5.229 4.340 -0.278 -0.237 0.268 44 L C -1.863 174.901 176.870 -0.178 0.000 0.964 44 L CA -1.217 53.477 54.840 -0.243 0.000 0.839 44 L CB 3.687 45.312 42.059 -0.723 0.000 1.276 44 L HN 0.323 8.503 8.230 0.096 0.108 0.403 45 A N 2.344 125.083 122.820 -0.135 0.000 2.350 45 A HA 0.485 4.756 4.320 -0.082 0.000 0.324 45 A C -1.723 175.846 177.584 -0.026 0.000 1.118 45 A CA -1.858 50.140 52.037 -0.065 0.000 0.783 45 A CB 3.224 22.191 19.000 -0.055 0.000 1.236 45 A HN 0.811 8.761 8.150 -0.126 0.125 0.457 46 N N 3.314 121.992 118.700 -0.036 0.000 2.469 46 N HA 0.538 5.468 4.740 0.009 -0.185 0.253 46 N C -1.195 174.334 175.510 0.032 0.000 0.970 46 N CA -0.187 52.859 53.050 -0.006 0.000 0.940 46 N CB 1.712 40.174 38.487 -0.042 0.000 1.128 46 N HN 0.445 8.792 8.380 -0.055 0.000 0.503 47 V N 5.729 125.715 119.914 0.119 0.000 2.417 47 V HA 0.271 4.538 4.120 0.062 -0.110 0.291 47 V C -1.455 174.705 176.094 0.110 0.000 1.024 47 V CA -0.958 61.415 62.300 0.123 0.000 0.861 47 V CB 2.241 34.191 31.823 0.212 0.000 0.985 47 V HN 1.018 9.222 8.190 0.200 0.106 0.436 48 I N 7.764 128.374 120.570 0.068 0.000 2.301 48 I HA 0.369 4.751 4.170 0.051 -0.182 0.292 48 I C -0.312 175.833 176.117 0.047 0.000 1.046 48 I CA -2.431 58.898 61.300 0.050 0.000 1.282 48 I CB -1.171 36.847 38.000 0.030 0.000 1.409 48 I HN 0.735 8.876 8.210 0.056 0.103 0.484 49 I N 2.053 122.647 120.570 0.041 0.000 2.460 49 I HA 0.824 5.186 4.170 0.020 -0.180 0.298 49 I C -2.128 174.001 176.117 0.019 0.000 0.989 49 I CA -2.749 58.565 61.300 0.022 0.000 1.173 49 I CB 3.096 41.099 38.000 0.005 0.000 1.338 49 I HN 0.496 8.734 8.210 0.046 0.000 0.456 50 A N 2.525 125.353 122.820 0.014 0.000 2.342 50 A HA 0.539 4.870 4.320 0.019 0.000 0.323 50 A C -2.082 175.508 177.584 0.010 0.000 1.125 50 A CA -1.746 50.300 52.037 0.015 0.000 0.785 50 A CB 3.200 22.210 19.000 0.016 0.000 1.221 50 A HN 0.770 8.809 8.150 0.010 0.118 0.463 51 D N 2.684 123.091 120.400 0.011 0.000 2.493 51 D HA 0.283 4.927 4.640 0.006 0.000 0.239 51 D C 0.291 176.597 176.300 0.010 0.000 1.049 51 D CA -1.876 52.129 54.000 0.008 0.000 1.008 51 D CB 3.606 44.411 40.800 0.007 0.000 1.398 51 D HN 0.311 8.690 8.370 0.015 0.000 0.513 52 D N 1.104 121.509 120.400 0.008 0.000 2.190 52 D HA -0.229 4.417 4.640 0.009 0.000 0.200 52 D C 0.701 177.007 176.300 0.009 0.000 0.992 52 D CA 3.014 57.019 54.000 0.009 0.000 0.854 52 D CB 0.201 41.005 40.800 0.007 0.000 0.936 52 D HN 0.417 8.791 8.370 0.007 0.000 0.462 53 T N -4.161 110.399 114.554 0.010 0.000 3.107 53 T HA 0.095 4.450 4.350 0.009 0.000 0.249 53 T C -0.542 174.166 174.700 0.013 0.000 1.096 53 T CA -0.603 61.503 62.100 0.010 0.000 1.012 53 T CB 0.959 69.832 68.868 0.008 0.000 0.977 53 T HN -0.497 8.018 8.240 0.009 -0.269 0.527 54 G N -0.414 108.395 108.800 0.016 0.000 2.353 54 G HA2 -0.107 3.867 3.960 0.024 0.000 0.308 54 G HA3 -0.107 3.867 3.960 0.023 0.000 0.308 54 G C -3.218 171.697 174.900 0.026 0.000 1.418 54 G CA -0.334 44.780 45.100 0.023 0.000 0.966 54 G HN -0.790 7.331 8.290 0.015 0.178 0.638 55 E N -0.779 119.442 120.200 0.035 0.000 2.204 55 E HA 0.542 5.041 4.350 0.030 -0.131 0.276 55 E C -1.861 174.766 176.600 0.045 0.000 0.974 55 E CA -0.792 55.630 56.400 0.037 0.000 0.815 55 E CB 2.188 31.913 29.700 0.040 0.000 1.119 55 E HN 0.061 8.446 8.360 0.041 0.000 0.393 56 L N 2.011 123.258 121.223 0.040 0.000 2.381 56 L HA 0.406 4.779 4.340 0.055 0.000 0.268 56 L C -2.421 174.476 176.870 0.046 0.000 0.997 56 L CA -1.474 53.393 54.840 0.044 0.000 0.818 56 L CB 4.696 46.775 42.059 0.034 0.000 1.310 56 L HN 0.880 9.131 8.230 0.034 0.000 0.416 57 R N 5.083 125.613 120.500 0.050 0.000 2.230 57 R HA 0.320 4.804 4.340 0.044 -0.118 0.337 57 R C -1.420 174.897 176.300 0.028 0.000 1.063 57 R CA -1.522 54.602 56.100 0.041 0.000 0.935 57 R CB 0.986 31.306 30.300 0.033 0.000 1.121 57 R HN 0.491 8.796 8.270 0.059 0.000 0.486 58 A N 7.816 130.669 122.820 0.055 0.000 2.320 58 A HA 0.408 4.850 4.320 -0.037 -0.144 0.287 58 A C -1.863 175.737 177.584 0.027 0.000 1.181 58 A CA -1.333 50.723 52.037 0.032 0.000 0.831 58 A CB 1.479 20.551 19.000 0.120 0.000 1.102 58 A HN 1.099 9.302 8.150 0.087 0.000 0.513 59 V N 5.059 124.860 119.914 -0.188 0.000 2.328 59 V HA 0.645 4.909 4.120 -0.182 -0.253 0.278 59 V C -1.093 174.812 176.094 -0.315 0.000 1.021 59 V CA -1.619 60.481 62.300 -0.333 0.000 0.838 59 V CB 0.888 32.205 31.823 -0.842 0.000 0.999 59 V HN 0.839 8.787 8.190 -0.226 0.106 0.447 60 F N 7.423 127.233 119.950 -0.232 0.000 2.375 60 F HA 0.177 4.720 4.527 0.026 0.000 0.362 60 F C -0.489 175.234 175.800 -0.128 0.000 1.129 60 F CA -0.814 57.137 58.000 -0.082 0.000 1.154 60 F CB -0.266 38.733 39.000 -0.000 0.000 1.205 60 F HN 0.698 9.068 8.300 0.300 0.110 0.513 61 W N 5.444 126.832 121.300 0.147 0.000 2.129 61 W HA 0.278 5.224 4.660 0.211 -0.160 0.349 61 W C 2.007 178.616 176.519 0.150 0.000 1.279 61 W CA 0.046 57.492 57.345 0.168 0.000 1.306 61 W CB 1.084 30.634 29.460 0.150 0.000 1.140 61 W HN 0.228 8.599 8.180 0.319 0.000 0.613 62 T N 1.538 116.340 114.554 0.414 0.000 2.718 62 T HA -0.518 3.906 4.350 0.122 0.000 0.266 62 T C 1.091 175.890 174.700 0.165 0.000 1.033 62 T CA 4.266 66.484 62.100 0.197 0.000 1.151 62 T CB -0.246 68.693 68.868 0.119 0.000 0.853 62 T HN 0.154 8.755 8.240 0.602 0.000 0.466 63 E N -1.861 118.456 120.200 0.196 0.000 2.158 63 E HA -0.125 4.289 4.350 0.106 0.000 0.191 63 E C 1.847 178.544 176.600 0.161 0.000 0.982 63 E CA 2.361 58.847 56.400 0.143 0.000 0.823 63 E CB -0.548 29.224 29.700 0.119 0.000 0.766 63 E HN 0.403 8.896 8.360 0.255 0.020 0.468 64 N N -0.342 118.491 118.700 0.223 0.000 2.463 64 N HA -0.058 4.819 4.740 0.228 0.000 0.181 64 N C 1.993 177.709 175.510 0.343 0.000 1.078 64 N CA 2.333 55.548 53.050 0.276 0.000 0.902 64 N CB -0.085 38.553 38.487 0.252 0.000 0.970 64 N HN 0.141 8.578 8.380 0.265 0.103 0.451 65 I N 0.361 121.068 120.570 0.229 0.000 2.248 65 I HA -0.457 3.778 4.170 0.109 0.000 0.248 65 I C 1.095 177.247 176.117 0.058 0.000 1.107 65 I CA 2.733 64.104 61.300 0.119 0.000 1.373 65 I CB -1.491 36.545 38.000 0.061 0.000 1.055 65 I HN 0.140 8.326 8.210 0.213 0.152 0.418 66 K N -0.471 119.977 120.400 0.079 0.000 2.360 66 K HA -0.177 4.149 4.320 0.010 0.000 0.201 66 K C 2.335 178.967 176.600 0.054 0.000 1.046 66 K CA 2.464 58.779 56.287 0.046 0.000 0.945 66 K CB -0.744 31.788 32.500 0.054 0.000 0.750 66 K HN -0.484 7.811 8.250 0.104 0.018 0.464 67 L N -1.513 119.786 121.223 0.128 0.000 2.418 67 L HA -0.071 4.362 4.340 0.154 0.000 0.218 67 L C 1.319 178.191 176.870 0.004 0.000 1.125 67 L CA 0.974 55.925 54.840 0.186 0.000 0.835 67 L CB -0.028 42.287 42.059 0.426 0.000 0.953 67 L HN -0.077 8.077 8.230 0.186 0.188 0.454 68 L N -3.301 117.799 121.223 -0.206 0.000 2.353 68 L HA -0.308 3.410 4.340 -1.037 0.000 0.220 68 L C 0.247 176.809 176.870 -0.514 0.000 1.133 68 L CA 2.011 56.502 54.840 -0.581 0.000 0.798 68 L CB -0.800 40.981 42.059 -0.463 0.000 0.922 68 L HN -0.411 7.601 8.230 -0.100 0.158 0.445 69 K N -5.056 115.186 120.400 -0.263 0.000 2.459 69 K HA -0.096 4.096 4.320 -0.213 0.000 0.193 69 K C 0.859 177.373 176.600 -0.144 0.000 1.030 69 K CA 1.091 57.267 56.287 -0.185 0.000 1.026 69 K CB -0.334 32.108 32.500 -0.097 0.000 0.809 69 K HN -0.716 7.383 8.250 -0.171 0.048 0.504 70 K N -1.173 119.150 120.400 -0.129 0.000 2.128 70 K HA -0.122 4.216 4.320 0.029 0.000 0.202 70 K C 0.190 176.841 176.600 0.084 0.000 1.050 70 K CA 1.714 58.022 56.287 0.035 0.000 0.966 70 K CB 1.038 33.648 32.500 0.184 0.000 0.759 70 K HN -0.267 7.675 8.250 -0.200 0.188 0.454 71 F N -3.645 116.292 119.950 -0.022 0.000 2.598 71 F HA 0.249 4.771 4.527 -0.008 0.000 0.327 71 F C -1.623 174.153 175.800 -0.041 0.000 1.057 71 F CA -1.889 56.099 58.000 -0.020 0.000 0.957 71 F CB 1.996 40.992 39.000 -0.006 0.000 1.278 71 F HN -0.944 7.030 8.300 -0.543 0.000 0.484 72 R N -1.317 119.269 120.500 0.143 0.000 2.828 72 R HA 0.278 4.570 4.340 -0.082 0.000 0.264 72 R C -0.297 176.075 176.300 0.120 0.000 1.022 72 R CA -1.783 54.339 56.100 0.036 0.000 1.021 72 R CB 2.588 32.903 30.300 0.025 0.000 1.163 72 R HN 0.096 8.790 8.270 0.238 -0.281 0.494 73 E N 1.756 121.983 120.200 0.044 0.000 1.858 73 E HA -0.260 4.152 4.350 0.104 0.000 0.278 73 E C -0.141 176.490 176.600 0.052 0.000 1.172 73 E CA 1.118 57.552 56.400 0.058 0.000 1.127 73 E CB -1.338 28.369 29.700 0.012 0.000 1.084 73 E HN 0.442 8.797 8.360 -0.008 0.000 0.455 74 G N 4.753 113.597 108.800 0.073 0.000 3.658 74 G HA2 -0.160 3.901 3.960 0.039 0.000 0.220 74 G HA3 -0.160 3.823 3.960 0.038 0.000 0.220 74 G C -0.579 174.352 174.900 0.051 0.000 0.917 74 G CA -0.181 44.948 45.100 0.049 0.000 0.865 74 G HN 0.089 8.422 8.290 0.110 0.023 0.652 75 D N 1.696 122.143 120.400 0.078 0.000 2.451 75 D HA 0.194 4.863 4.640 0.047 0.000 0.259 75 D C -1.699 174.616 176.300 0.026 0.000 1.201 75 D CA -0.300 53.739 54.000 0.064 0.000 1.028 75 D CB 2.011 42.874 40.800 0.104 0.000 1.095 75 D HN -0.491 7.949 8.370 0.116 0.000 0.539 76 V N -2.010 117.907 119.914 0.004 0.000 2.483 76 V HA 0.253 4.451 4.120 -0.037 -0.100 0.295 76 V C -0.443 175.609 176.094 -0.071 0.000 1.035 76 V CA -0.402 61.881 62.300 -0.029 0.000 0.896 76 V CB 1.092 32.908 31.823 -0.011 0.000 0.986 76 V HN 0.467 8.668 8.190 0.018 0.000 0.447 77 I N -0.183 120.311 120.570 -0.126 0.000 2.730 77 I HA 1.043 5.389 4.170 -0.123 -0.249 0.298 77 I C -2.402 173.647 176.117 -0.112 0.000 1.089 77 I CA -2.751 58.445 61.300 -0.173 0.000 1.041 77 I CB 4.815 42.563 38.000 -0.420 0.000 1.235 77 I HN 0.831 8.973 8.210 -0.114 0.000 0.423 78 R N 4.519 124.971 120.500 -0.080 0.000 2.337 78 R HA 0.579 5.016 4.340 -0.055 -0.130 0.319 78 R C -1.264 175.003 176.300 -0.056 0.000 0.954 78 R CA -1.570 54.497 56.100 -0.055 0.000 0.840 78 R CB 2.415 32.696 30.300 -0.031 0.000 1.164 78 R HN 0.500 8.727 8.270 -0.071 0.000 0.472 79 I N 7.960 128.493 120.570 -0.062 0.000 2.315 79 I HA 0.284 4.571 4.170 -0.053 -0.149 0.291 79 I C -1.556 174.529 176.117 -0.052 0.000 1.006 79 I CA -0.554 60.707 61.300 -0.065 0.000 1.265 79 I CB 1.180 39.116 38.000 -0.106 0.000 1.387 79 I HN 0.795 8.968 8.210 -0.061 0.000 0.475 80 K N 7.686 128.061 120.400 -0.042 0.000 2.130 80 K HA 0.106 4.406 4.320 -0.033 0.000 0.268 80 K C -1.784 174.796 176.600 -0.033 0.000 0.983 80 K CA -0.599 55.667 56.287 -0.034 0.000 0.893 80 K CB 1.791 34.274 32.500 -0.030 0.000 1.066 80 K HN 0.068 8.296 8.250 -0.037 0.000 0.450 81 D N 1.197 121.580 120.400 -0.028 0.000 3.515 81 D HA -0.277 4.350 4.640 -0.021 0.000 0.247 81 D C -2.182 174.108 176.300 -0.018 0.000 1.084 81 D CA 1.166 55.153 54.000 -0.022 0.000 1.030 81 D CB -1.511 39.277 40.800 -0.020 0.000 0.946 81 D HN 0.479 8.832 8.370 -0.028 0.000 0.420 82 V N -6.045 113.863 119.914 -0.011 0.000 3.078 82 V HA 0.647 4.884 4.120 0.021 -0.104 0.311 82 V C -1.988 174.122 176.094 0.027 0.000 1.138 82 V CA -3.259 59.047 62.300 0.010 0.000 1.007 82 V CB 3.715 35.535 31.823 -0.005 0.000 1.045 82 V HN -0.695 7.488 8.190 -0.013 0.000 0.432 83 N N 2.212 120.949 118.700 0.062 0.000 2.424 83 N HA 0.544 5.486 4.740 0.023 -0.188 0.271 83 N C -0.454 175.103 175.510 0.078 0.000 0.985 83 N CA -0.777 52.302 53.050 0.048 0.000 0.921 83 N CB 2.205 40.705 38.487 0.022 0.000 1.149 83 N HN 0.128 8.569 8.380 0.102 0.000 0.492 84 I N 5.710 126.309 120.570 0.049 0.000 2.379 84 I HA 0.215 4.626 4.170 0.092 -0.186 0.290 84 I C 0.306 176.451 176.117 0.047 0.000 1.063 84 I CA -0.521 60.815 61.300 0.060 0.000 1.351 84 I CB -1.994 36.029 38.000 0.037 0.000 1.410 84 I HN 0.452 8.679 8.210 0.029 0.000 0.505 85 R N 9.370 129.915 120.500 0.074 0.000 2.038 85 R HA 0.097 4.436 4.340 -0.001 0.000 0.214 85 R C 0.212 176.541 176.300 0.049 0.000 1.249 85 R CA -0.421 55.700 56.100 0.036 0.000 1.025 85 R CB 0.409 30.722 30.300 0.021 0.000 0.911 85 R HN 0.685 9.034 8.270 0.132 0.000 0.456 86 G N -0.888 107.961 108.800 0.082 0.000 2.956 86 G HA2 -0.204 3.811 3.960 0.091 0.000 0.263 86 G HA3 -0.204 3.787 3.960 0.050 0.000 0.263 86 G C -0.018 174.935 174.900 0.088 0.000 1.090 86 G CA -0.109 45.037 45.100 0.076 0.000 1.185 86 G HN -0.285 8.073 8.290 0.113 0.000 0.566 87 G N -0.628 108.249 108.800 0.129 0.000 3.314 87 G HA2 -0.027 3.996 3.960 0.106 0.000 0.238 87 G HA3 -0.027 4.121 3.960 0.136 -0.107 0.238 87 G C -1.047 173.994 174.900 0.235 0.000 1.184 87 G CA -0.205 44.980 45.100 0.142 0.000 0.806 87 G HN -0.107 8.370 8.290 0.144 -0.101 0.536 88 F N -1.056 118.909 119.950 0.024 0.000 2.665 88 F HA 0.310 4.847 4.527 0.016 0.000 0.308 88 F C -1.332 174.477 175.800 0.015 0.000 1.112 88 F CA -1.393 56.618 58.000 0.018 0.000 0.972 88 F CB 2.174 41.185 39.000 0.018 0.000 1.295 88 F HN -0.512 7.813 8.300 0.189 0.088 0.440 89 G N 3.581 111.843 108.800 -0.896 0.000 2.734 89 G HA2 -0.102 3.643 3.960 -0.359 0.000 0.287 89 G HA3 -0.102 3.464 3.960 -0.657 0.000 0.287 89 G C -1.071 173.399 174.900 -0.717 0.000 0.728 89 G CA 0.242 44.923 45.100 -0.698 0.000 1.999 89 G HN 0.360 8.032 8.290 -1.030 0.000 0.535 90 G N 3.628 112.242 108.800 -0.310 0.000 1.701 90 G HA2 -0.143 3.768 3.960 -0.080 0.000 0.057 90 G HA3 -0.143 3.763 3.960 -0.090 0.000 0.057 90 G C -1.227 173.709 174.900 0.061 0.000 1.314 90 G CA -0.023 45.018 45.100 -0.098 0.000 1.162 90 G HN -0.220 7.924 8.290 -0.201 0.025 0.358 91 R N 4.646 125.278 120.500 0.220 0.000 2.387 91 R HA 0.007 4.545 4.340 0.121 -0.126 0.321 91 R C 0.076 176.486 176.300 0.184 0.000 1.174 91 R CA 0.052 56.267 56.100 0.192 0.000 1.002 91 R CB -0.858 29.560 30.300 0.197 0.000 1.028 91 R HN 0.152 8.646 8.270 0.374 0.000 0.482 92 K N 2.727 123.195 120.400 0.114 0.000 2.332 92 K HA -0.116 4.279 4.320 0.124 0.000 0.246 92 K C -0.522 176.139 176.600 0.102 0.000 1.066 92 K CA -0.032 56.317 56.287 0.104 0.000 0.898 92 K CB 1.244 33.785 32.500 0.070 0.000 1.192 92 K HN -0.152 8.150 8.250 0.086 0.000 0.509 93 E N -4.778 115.487 120.200 0.109 0.000 2.356 93 E HA 0.727 5.306 4.350 0.079 -0.182 0.275 93 E C -2.160 174.529 176.600 0.148 0.000 0.904 93 E CA -1.619 54.851 56.400 0.116 0.000 0.757 93 E CB 4.129 33.918 29.700 0.149 0.000 1.232 93 E HN 0.067 8.493 8.360 0.109 0.000 0.442 94 A N 1.384 124.268 122.820 0.106 0.000 2.311 94 A HA 0.565 5.154 4.320 0.164 -0.170 0.306 94 A C -1.659 175.985 177.584 0.100 0.000 1.189 94 A CA -1.638 50.467 52.037 0.113 0.000 0.791 94 A CB 2.773 21.793 19.000 0.032 0.000 1.172 94 A HN 0.952 9.025 8.150 0.047 0.106 0.481 95 H N 4.869 123.988 119.070 0.081 0.000 2.562 95 H HA 0.256 4.929 4.556 0.195 0.000 0.314 95 H C -0.499 174.909 175.328 0.133 0.000 1.079 95 H CA -0.375 55.791 56.048 0.198 0.000 1.349 95 H CB 1.646 31.617 29.762 0.348 0.000 1.432 95 H HN 0.614 9.030 8.280 0.394 0.100 0.479 96 L N 4.353 125.690 121.223 0.190 0.000 2.456 96 L HA 0.001 4.343 4.340 0.004 0.000 0.257 96 L C -0.110 176.851 176.870 0.151 0.000 1.162 96 L CA 0.055 54.934 54.840 0.064 0.000 0.808 96 L CB 1.586 43.551 42.059 -0.156 0.000 1.136 96 L HN -0.218 8.114 8.230 0.171 0.000 0.466 97 M N -0.394 119.241 119.600 0.059 0.000 2.716 97 M HA 0.424 4.918 4.480 0.023 0.000 0.307 97 M C -1.073 175.254 176.300 0.045 0.000 1.223 97 M CA -2.218 53.103 55.300 0.035 0.000 0.871 97 M CB 0.281 32.882 32.600 0.002 0.000 1.739 97 M HN 0.535 8.837 8.290 0.020 0.000 0.475 98 P HA -0.332 4.131 4.420 0.071 0.000 0.217 98 P C 0.439 177.762 177.300 0.038 0.000 1.151 98 P CA 3.057 66.184 63.100 0.046 0.000 0.849 98 P CB 0.168 31.884 31.700 0.027 0.000 0.787 99 R N -5.266 115.246 120.500 0.021 0.000 2.310 99 R HA 0.071 4.423 4.340 0.020 0.000 0.202 99 R C -0.674 175.634 176.300 0.013 0.000 0.933 99 R CA -0.456 55.653 56.100 0.015 0.000 1.054 99 R CB -0.247 30.055 30.300 0.004 0.000 0.985 99 R HN 0.004 8.260 8.270 0.013 0.021 0.489 100 S N 0.394 116.103 115.700 0.016 0.000 2.481 100 S HA -0.049 4.502 4.470 -0.006 -0.085 0.276 100 S C -0.214 174.400 174.600 0.022 0.000 1.247 100 S CA 1.126 59.328 58.200 0.003 0.000 1.053 100 S CB 0.595 63.783 63.200 -0.020 0.000 0.925 100 S HN -0.343 7.781 8.310 0.023 0.200 0.491 101 T N 0.941 115.506 114.554 0.017 0.000 2.945 101 T HA 0.230 4.624 4.350 0.073 0.000 0.286 101 T C -1.439 173.285 174.700 0.040 0.000 1.025 101 T CA -1.942 60.182 62.100 0.042 0.000 1.039 101 T CB 2.150 71.033 68.868 0.026 0.000 1.068 101 T HN 0.053 8.294 8.240 0.001 0.000 0.497 102 V N -2.162 117.802 119.914 0.084 0.000 2.604 102 V HA 0.824 5.137 4.120 0.014 -0.184 0.305 102 V C -1.247 174.880 176.094 0.055 0.000 1.043 102 V CA -3.444 58.895 62.300 0.065 0.000 0.888 102 V CB 2.858 34.763 31.823 0.137 0.000 0.995 102 V HN 0.056 8.315 8.190 0.115 0.000 0.429 103 E N 3.344 123.550 120.200 0.010 0.000 2.266 103 E HA 0.327 4.709 4.350 0.053 0.000 0.268 103 E C -1.199 175.406 176.600 0.007 0.000 0.879 103 E CA -2.328 54.086 56.400 0.023 0.000 0.762 103 E CB 2.872 32.579 29.700 0.012 0.000 1.199 103 E HN -0.202 8.146 8.360 -0.019 0.000 0.422 104 V N 0.719 120.655 119.914 0.038 0.000 2.408 104 V HA 0.689 5.057 4.120 -0.004 -0.250 0.267 104 V C -1.268 174.843 176.094 0.029 0.000 1.047 104 V CA -1.115 61.203 62.300 0.030 0.000 0.937 104 V CB -0.416 31.447 31.823 0.065 0.000 0.999 104 V HN 0.106 8.419 8.190 0.061 -0.087 0.472 105 L N 5.467 126.697 121.223 0.011 0.000 2.558 105 L HA 0.276 4.632 4.340 0.028 0.000 0.260 105 L C -0.044 176.834 176.870 0.014 0.000 1.130 105 L CA -1.241 53.608 54.840 0.016 0.000 1.049 105 L CB 1.446 43.509 42.059 0.007 0.000 1.758 105 L HN 0.034 8.127 8.230 -0.007 0.132 0.555 106 D N -3.372 117.036 120.400 0.013 0.000 3.773 106 D HA -0.166 4.480 4.640 0.011 0.000 0.209 106 D C -1.655 174.654 176.300 0.015 0.000 1.054 106 D CA 2.429 56.436 54.000 0.012 0.000 2.299 106 D CB -1.563 39.244 40.800 0.012 0.000 1.196 106 D HN 0.199 8.576 8.370 0.013 0.000 0.473 107 P HA 0.088 4.516 4.420 0.013 0.000 0.260 107 P C -0.925 176.388 177.300 0.022 0.000 1.651 107 P CA -0.798 62.312 63.100 0.017 0.000 1.139 107 P CB -0.491 31.219 31.700 0.017 0.000 1.756 108 L N 3.484 124.720 121.223 0.022 0.000 2.601 108 L HA -0.144 4.220 4.340 0.039 0.000 0.277 108 L C 0.769 177.661 176.870 0.036 0.000 1.219 108 L CA 0.609 55.468 54.840 0.033 0.000 0.915 108 L CB 0.173 42.249 42.059 0.029 0.000 1.160 108 L HN -0.038 8.203 8.230 0.017 0.000 0.494 109 E N 6.138 126.380 120.200 0.071 0.000 2.014 109 E HA -0.169 4.194 4.350 0.022 0.000 0.190 109 E C -0.171 176.439 176.600 0.017 0.000 0.980 109 E CA 1.430 57.878 56.400 0.081 0.000 0.807 109 E CB 0.310 30.135 29.700 0.208 0.000 0.770 109 E HN 0.506 8.917 8.360 0.085 0.000 0.451 110 H N 0.000 119.077 119.070 0.011 0.000 2.539 110 H HA 0.000 4.562 4.556 0.011 0.000 0.296 110 H CA 0.000 56.054 56.048 0.011 0.000 1.023 110 H CB 0.000 29.769 29.762 0.012 0.000 1.292 110 H HN 0.000 8.459 8.280 0.299 0.000 0.496