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 2k8h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSNNGGEPSN NGGEGAEGTC KEETALVAVK VVNADGAEMF FRIKSRTALK DATA SEQUENCE KLIDTYCKKQ GISRNSVRFL FDGTPIDETK TPEELGMEDD DVIDAMVEQT DATA SEQUENCE GG 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 4.482 4.480 0.004 0.000 0.227 1 M C 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 S N 2.190 117.893 115.700 0.005 0.000 2.565 2 S HA 0.608 5.081 4.470 0.005 0.000 0.274 2 S C -2.071 172.532 174.600 0.006 0.000 1.144 2 S CA -0.617 57.587 58.200 0.005 0.000 0.849 2 S CB 1.843 65.047 63.200 0.006 0.000 1.103 2 S HN 0.682 8.995 8.310 0.005 0.000 0.455 3 N N 1.023 119.727 118.700 0.006 0.000 2.929 3 N HA 0.269 5.013 4.740 0.007 0.000 0.245 3 N C -2.011 173.503 175.510 0.007 0.000 1.081 3 N CA -0.767 52.286 53.050 0.006 0.000 1.048 3 N CB 0.787 39.277 38.487 0.005 0.000 1.629 3 N HN 0.372 8.756 8.380 0.006 0.000 0.598 4 N N 0.208 118.913 118.700 0.008 0.000 0.000 4 N HA 0.875 5.619 4.740 0.007 0.000 0.000 4 N C -1.271 174.244 175.510 0.009 0.000 0.000 4 N CA -0.700 52.355 53.050 0.008 0.000 0.000 4 N CB 1.943 40.436 38.487 0.009 0.000 0.000 4 N HN 0.766 9.151 8.380 0.008 0.000 0.000 5 G N -2.471 106.335 108.800 0.009 0.000 2.355 5 G HA2 0.015 3.982 3.960 0.011 0.000 0.296 5 G HA3 0.015 3.981 3.960 0.009 0.000 0.296 5 G C -2.477 172.429 174.900 0.010 0.000 1.507 5 G CA -0.142 44.964 45.100 0.010 0.000 0.823 5 G HN 0.323 8.619 8.290 0.009 0.000 0.569 6 G N -1.043 107.763 108.800 0.011 0.000 3.105 6 G HA2 0.231 4.197 3.960 0.010 0.000 0.277 6 G HA3 0.231 4.198 3.960 0.013 0.000 0.277 6 G C -1.859 173.048 174.900 0.010 0.000 1.375 6 G CA 0.523 45.630 45.100 0.011 0.000 0.962 6 G HN -0.011 8.286 8.290 0.011 0.000 0.541 7 E N 0.351 120.557 120.200 0.011 0.000 2.232 7 E HA 0.502 4.857 4.350 0.009 0.000 0.264 7 E C -1.418 175.189 176.600 0.011 0.000 0.973 7 E CA -3.020 53.386 56.400 0.010 0.000 0.849 7 E CB 1.032 30.737 29.700 0.009 0.000 1.198 7 E HN -0.013 8.354 8.360 0.011 0.000 0.407 8 P HA 0.104 4.531 4.420 0.012 0.000 0.272 8 P C -0.743 176.564 177.300 0.011 0.000 1.240 8 P CA -0.109 62.998 63.100 0.011 0.000 0.791 8 P CB 0.688 32.393 31.700 0.009 0.000 0.978 9 S N -1.372 114.335 115.700 0.013 0.000 2.653 9 S HA 0.010 4.487 4.470 0.011 0.000 0.155 9 S C -1.293 173.315 174.600 0.014 0.000 0.868 9 S CA -0.123 58.085 58.200 0.013 0.000 0.958 9 S CB -0.108 63.101 63.200 0.015 0.000 1.694 9 S HN -0.036 8.281 8.310 0.013 0.000 0.550 10 N N 1.634 120.341 118.700 0.012 0.000 2.322 10 N HA -0.059 4.807 4.740 0.012 -0.118 0.270 10 N C 0.267 175.783 175.510 0.010 0.000 1.286 10 N CA -0.161 52.895 53.050 0.011 0.000 0.948 10 N CB 0.402 38.894 38.487 0.009 0.000 1.164 10 N HN -0.378 8.009 8.380 0.010 0.000 0.551 11 N N -2.701 116.004 118.700 0.008 0.000 2.648 11 N HA -0.214 4.529 4.740 0.005 0.000 0.265 11 N C 0.295 175.811 175.510 0.009 0.000 1.100 11 N CA 0.176 53.230 53.050 0.007 0.000 0.715 11 N CB -0.377 38.114 38.487 0.006 0.000 0.881 11 N HN 0.318 8.703 8.380 0.007 0.000 0.548 12 G N -0.687 108.119 108.800 0.010 0.000 2.679 12 G HA2 -0.126 3.844 3.960 0.018 0.000 0.214 12 G HA3 -0.126 3.843 3.960 0.015 0.000 0.214 12 G C -1.020 173.888 174.900 0.014 0.000 1.315 12 G CA 0.303 45.412 45.100 0.014 0.000 0.836 12 G HN -0.204 8.091 8.290 0.008 0.000 0.580 13 G N -2.095 106.711 108.800 0.010 0.000 3.705 13 G HA2 -0.037 3.928 3.960 0.008 0.000 0.237 13 G HA3 -0.037 3.932 3.960 0.015 0.000 0.237 13 G C -1.612 173.291 174.900 0.005 0.000 3.926 13 G CA -0.720 44.386 45.100 0.010 0.000 0.492 13 G HN -0.197 8.097 8.290 0.006 0.000 0.257 14 E N 0.099 120.298 120.200 -0.001 0.000 2.569 14 E HA 0.322 4.885 4.350 -0.013 -0.220 0.258 14 E C -0.521 176.077 176.600 -0.002 0.000 1.390 14 E CA -0.275 56.121 56.400 -0.007 0.000 1.049 14 E CB 0.530 30.224 29.700 -0.010 0.000 1.009 14 E HN -0.417 7.942 8.360 -0.001 0.000 0.580 15 G N -0.669 108.128 108.800 -0.005 0.000 2.607 15 G HA2 -0.091 3.870 3.960 0.002 0.000 0.162 15 G HA3 -0.091 3.869 3.960 0.001 0.000 0.162 15 G C -1.337 173.561 174.900 -0.003 0.000 1.583 15 G CA 0.048 45.147 45.100 -0.001 0.000 0.779 15 G HN 0.303 8.587 8.290 -0.011 0.000 0.747 16 A N -0.972 121.845 122.820 -0.005 0.000 2.108 16 A HA -0.396 3.919 4.320 -0.007 0.000 0.270 16 A C -1.432 176.151 177.584 -0.003 0.000 1.390 16 A CA 0.583 52.617 52.037 -0.006 0.000 0.729 16 A CB -1.387 17.608 19.000 -0.008 0.000 1.185 16 A HN 0.161 8.307 8.150 -0.006 0.000 0.318 17 E N -0.698 119.502 120.200 -0.001 0.000 2.593 17 E HA 0.049 4.399 4.350 0.000 0.000 0.362 17 E C -0.729 175.872 176.600 0.003 0.000 0.962 17 E CA -0.018 56.382 56.400 0.001 0.000 0.760 17 E CB 1.257 30.958 29.700 0.003 0.000 1.521 17 E HN 0.405 8.765 8.360 -0.000 0.000 0.384 18 G N 3.544 112.345 108.800 0.002 0.000 2.442 18 G HA2 0.052 4.014 3.960 0.004 0.000 0.296 18 G HA3 0.052 4.014 3.960 0.003 0.000 0.296 18 G C -1.192 173.708 174.900 0.001 0.000 1.564 18 G CA -0.113 44.988 45.100 0.002 0.000 0.828 18 G HN -0.331 7.959 8.290 0.000 0.000 0.571 19 T N -1.564 112.991 114.554 0.002 0.000 2.729 19 T HA 0.203 4.553 4.350 0.000 0.000 0.298 19 T C -0.941 173.759 174.700 0.000 0.000 1.013 19 T CA -1.309 60.792 62.100 0.001 0.000 0.957 19 T CB 1.559 70.428 68.868 0.002 0.000 1.130 19 T HN -0.146 8.095 8.240 0.003 0.000 0.526 20 C N 0.361 119.661 119.300 -0.000 0.000 2.789 20 C HA 0.218 4.677 4.460 -0.000 0.000 0.367 20 C C -0.555 174.435 174.990 -0.001 0.000 1.062 20 C CA 0.450 59.467 59.018 -0.001 0.000 1.297 20 C CB 1.726 29.464 27.740 -0.002 0.000 1.794 20 C HN 0.278 8.508 8.230 -0.000 0.000 0.474 21 K N 5.650 126.049 120.400 -0.000 0.000 2.401 21 K HA 0.029 4.349 4.320 -0.000 0.000 0.230 21 K C -0.593 176.007 176.600 -0.000 0.000 1.183 21 K CA 0.784 57.071 56.287 -0.000 0.000 0.798 21 K CB 0.949 33.449 32.500 0.001 0.000 1.455 21 K HN 0.396 8.646 8.250 0.000 0.000 0.430 22 E N -1.893 118.308 120.200 0.000 0.000 2.324 22 E HA -0.075 4.275 4.350 -0.001 0.000 0.279 22 E C -1.493 175.107 176.600 0.001 0.000 1.081 22 E CA 0.465 56.865 56.400 0.000 0.000 2.045 22 E CB 0.692 30.392 29.700 -0.000 0.000 2.820 22 E HN -0.013 8.348 8.360 0.001 0.000 1.085 23 E N -1.077 119.125 120.200 0.002 0.000 8.959 23 E HA -0.185 4.167 4.350 0.004 0.000 0.467 23 E C -1.942 174.660 176.600 0.004 0.000 1.281 23 E CA 0.619 57.021 56.400 0.004 0.000 2.226 23 E CB 0.242 29.945 29.700 0.004 0.000 1.018 23 E HN -0.070 8.291 8.360 0.002 0.000 0.296 24 T N 0.548 115.105 114.554 0.005 0.000 3.050 24 T HA 0.201 4.554 4.350 0.005 0.000 0.310 24 T C -1.754 172.950 174.700 0.007 0.000 0.978 24 T CA -0.219 61.884 62.100 0.005 0.000 1.013 24 T CB -0.488 68.384 68.868 0.005 0.000 1.000 24 T HN 0.067 8.310 8.240 0.005 0.000 0.447 25 A N 5.930 128.755 122.820 0.008 0.000 2.597 25 A HA 0.212 4.538 4.320 0.010 0.000 0.292 25 A C -2.715 174.876 177.584 0.012 0.000 1.057 25 A CA 0.022 52.065 52.037 0.010 0.000 0.674 25 A CB 1.740 20.746 19.000 0.009 0.000 1.278 25 A HN 0.119 8.273 8.150 0.007 0.000 0.416 26 L N -0.431 120.801 121.223 0.014 0.000 2.406 26 L HA 0.170 4.522 4.340 0.019 0.000 0.272 26 L C -1.560 175.323 176.870 0.020 0.000 0.980 26 L CA 0.293 55.144 54.840 0.019 0.000 0.831 26 L CB 2.782 44.854 42.059 0.023 0.000 1.253 26 L HN 0.097 8.335 8.230 0.014 0.000 0.406 27 V N 4.626 124.552 119.914 0.022 0.000 2.686 27 V HA 0.215 4.345 4.120 0.017 0.000 0.306 27 V C -1.931 174.182 176.094 0.031 0.000 1.065 27 V CA -1.596 60.714 62.300 0.017 0.000 0.894 27 V CB 4.933 36.755 31.823 -0.002 0.000 1.004 27 V HN 0.663 8.866 8.190 0.023 0.000 0.424 28 A N 7.350 130.194 122.820 0.039 0.000 2.309 28 A HA 0.525 5.048 4.320 0.099 -0.144 0.298 28 A C -1.592 176.020 177.584 0.047 0.000 1.165 28 A CA -1.391 50.691 52.037 0.075 0.000 0.821 28 A CB 1.635 20.698 19.000 0.104 0.000 1.102 28 A HN -0.174 7.893 8.150 0.028 0.099 0.500 29 V N 1.370 121.333 119.914 0.081 0.000 2.680 29 V HA 0.849 5.204 4.120 -0.024 -0.249 0.309 29 V C -1.467 174.688 176.094 0.101 0.000 1.052 29 V CA -1.703 60.623 62.300 0.043 0.000 0.908 29 V CB 3.794 35.638 31.823 0.035 0.000 1.001 29 V HN 0.431 8.697 8.190 0.127 0.000 0.431 30 K N 6.376 126.804 120.400 0.046 0.000 2.579 30 K HA 0.475 5.049 4.320 0.158 -0.159 0.250 30 K C -2.191 174.405 176.600 -0.006 0.000 0.952 30 K CA -1.253 55.078 56.287 0.072 0.000 0.857 30 K CB 3.021 35.541 32.500 0.033 0.000 1.123 30 K HN 0.631 8.870 8.250 -0.019 0.000 0.433 31 V N 9.322 129.233 119.914 -0.005 0.000 2.383 31 V HA 0.721 4.917 4.120 -0.227 -0.212 0.275 31 V C -2.325 173.692 176.094 -0.128 0.000 1.036 31 V CA -2.145 60.063 62.300 -0.153 0.000 0.889 31 V CB 1.851 33.535 31.823 -0.232 0.000 0.985 31 V HN 0.552 8.786 8.190 0.073 0.000 0.459 32 V N 4.534 124.344 119.914 -0.172 0.000 2.994 32 V HA 0.452 4.545 4.120 -0.044 0.000 0.318 32 V C -2.216 173.791 176.094 -0.145 0.000 1.085 32 V CA -3.295 58.943 62.300 -0.105 0.000 0.998 32 V CB 2.604 34.386 31.823 -0.068 0.000 1.063 32 V HN 0.582 8.641 8.190 -0.219 0.000 0.447 33 N N -0.400 118.262 118.700 -0.063 0.000 2.262 33 N HA 0.454 5.137 4.740 -0.095 0.000 0.295 33 N C 1.217 176.717 175.510 -0.017 0.000 1.161 33 N CA -1.046 51.976 53.050 -0.047 0.000 0.767 33 N CB 3.708 42.208 38.487 0.023 0.000 1.499 33 N HN -0.517 7.849 8.380 -0.023 0.000 0.476 34 A N 2.489 125.300 122.820 -0.014 0.000 2.070 34 A HA -0.245 4.068 4.320 -0.011 0.000 0.220 34 A C 0.394 177.983 177.584 0.008 0.000 1.159 34 A CA 2.666 54.701 52.037 -0.005 0.000 0.656 34 A CB -0.189 18.810 19.000 -0.002 0.000 0.800 34 A HN 0.760 8.899 8.150 -0.020 0.000 0.453 35 D N -3.672 116.741 120.400 0.022 0.000 2.249 35 D HA -0.038 4.615 4.640 0.022 0.000 0.205 35 D C 0.938 177.255 176.300 0.028 0.000 0.962 35 D CA 0.428 54.446 54.000 0.029 0.000 0.860 35 D CB 0.346 41.172 40.800 0.043 0.000 0.955 35 D HN -0.216 8.130 8.370 0.026 0.041 0.505 36 G N -1.005 107.812 108.800 0.029 0.000 2.699 36 G HA2 -0.249 3.721 3.960 0.017 0.000 0.198 36 G HA3 -0.249 3.726 3.960 0.026 0.000 0.198 36 G C -0.500 174.428 174.900 0.047 0.000 1.033 36 G CA -0.503 44.614 45.100 0.028 0.000 0.728 36 G HN -0.698 7.457 8.290 0.029 0.153 0.484 37 A N 2.255 125.119 122.820 0.072 0.000 2.561 37 A HA -0.040 4.333 4.320 0.089 0.000 0.251 37 A C -0.909 176.761 177.584 0.144 0.000 1.062 37 A CA 1.080 53.184 52.037 0.112 0.000 0.761 37 A CB 0.084 19.170 19.000 0.144 0.000 0.986 37 A HN -0.005 8.128 8.150 0.069 0.058 0.510 38 E N 0.731 121.013 120.200 0.136 0.000 2.413 38 E HA 0.811 5.394 4.350 0.161 -0.137 0.277 38 E C -1.398 175.303 176.600 0.168 0.000 0.958 38 E CA -1.544 54.939 56.400 0.138 0.000 0.779 38 E CB 3.024 32.763 29.700 0.065 0.000 1.278 38 E HN -0.102 8.327 8.360 0.114 0.000 0.456 39 M N -3.267 116.445 119.600 0.186 0.000 2.365 39 M HA 0.394 4.951 4.480 0.128 0.000 0.288 39 M C -2.597 173.799 176.300 0.161 0.000 1.152 39 M CA -0.406 54.989 55.300 0.158 0.000 0.948 39 M CB 3.734 36.454 32.600 0.200 0.000 1.729 39 M HN 0.377 8.765 8.290 0.164 0.000 0.487 40 F N -0.812 119.014 119.950 -0.206 0.000 2.546 40 F HA 1.225 5.909 4.527 -0.048 -0.186 0.320 40 F C -1.993 173.546 175.800 -0.434 0.000 1.076 40 F CA -2.630 55.254 58.000 -0.194 0.000 0.928 40 F CB 2.987 41.888 39.000 -0.165 0.000 1.189 40 F HN 0.175 8.366 8.300 -0.183 0.000 0.465 41 F N 0.094 120.017 119.950 -0.044 0.000 2.678 41 F HA 0.218 4.577 4.527 -0.280 0.000 0.308 41 F C -1.848 173.950 175.800 -0.003 0.000 1.118 41 F CA -0.628 57.295 58.000 -0.129 0.000 0.959 41 F CB 5.150 44.079 39.000 -0.118 0.000 1.305 41 F HN 0.517 8.931 8.300 0.190 0.000 0.443 42 R N 2.656 123.299 120.500 0.238 0.000 2.221 42 R HA 0.190 4.607 4.340 0.128 0.000 0.327 42 R C -1.540 174.818 176.300 0.097 0.000 1.033 42 R CA -0.469 55.716 56.100 0.141 0.000 0.887 42 R CB 0.090 30.458 30.300 0.114 0.000 1.057 42 R HN 0.340 8.784 8.270 0.291 0.000 0.455 43 I N 4.931 125.543 120.570 0.069 0.000 2.894 43 I HA 0.111 4.296 4.170 0.025 0.000 0.302 43 I C -1.077 175.055 176.117 0.025 0.000 1.188 43 I CA -2.130 59.192 61.300 0.037 0.000 1.014 43 I CB 4.901 42.920 38.000 0.032 0.000 1.242 43 I HN 0.614 8.867 8.210 0.071 0.000 0.430 44 K N 4.289 124.698 120.400 0.014 0.000 2.511 44 K HA -0.108 4.429 4.320 0.012 -0.209 0.280 44 K C 1.426 178.031 176.600 0.009 0.000 1.008 44 K CA 1.011 57.304 56.287 0.010 0.000 1.050 44 K CB -0.374 32.129 32.500 0.005 0.000 0.889 44 K HN 0.364 8.619 8.250 0.009 0.000 0.484 45 S N 4.119 119.824 115.700 0.008 0.000 2.402 45 S HA -0.361 4.109 4.470 0.001 0.000 0.233 45 S C 0.904 175.506 174.600 0.004 0.000 1.030 45 S CA 3.560 61.762 58.200 0.004 0.000 1.003 45 S CB -0.009 63.194 63.200 0.005 0.000 0.813 45 S HN 0.349 8.664 8.310 0.009 0.000 0.477 46 R N -3.310 117.193 120.500 0.005 0.000 2.096 46 R HA -0.194 4.259 4.340 0.005 -0.110 0.240 46 R C 0.331 176.633 176.300 0.003 0.000 1.139 46 R CA 1.933 58.035 56.100 0.004 0.000 0.952 46 R CB 0.246 30.547 30.300 0.003 0.000 0.854 46 R HN 0.102 8.350 8.270 0.005 0.025 0.436 47 T N -6.562 107.993 114.554 0.003 0.000 3.089 47 T HA 0.201 4.553 4.350 0.003 0.000 0.340 47 T C -2.008 172.697 174.700 0.007 0.000 1.008 47 T CA -0.975 61.127 62.100 0.003 0.000 1.096 47 T CB 1.190 70.057 68.868 -0.002 0.000 1.024 47 T HN -0.527 7.715 8.240 0.003 0.000 0.477 48 A N 5.130 127.957 122.820 0.012 0.000 1.921 48 A HA 0.376 4.713 4.320 0.027 0.000 0.202 48 A C 0.771 178.379 177.584 0.040 0.000 1.721 48 A CA 0.692 52.744 52.037 0.024 0.000 1.025 48 A CB 1.245 20.256 19.000 0.018 0.000 1.060 48 A HN 0.774 8.930 8.150 0.010 0.000 0.535 49 L N 0.029 121.274 121.223 0.036 0.000 2.141 49 L HA -0.252 4.151 4.340 0.105 0.000 0.209 49 L C 1.307 178.197 176.870 0.033 0.000 1.094 49 L CA 2.583 57.461 54.840 0.063 0.000 0.763 49 L CB -0.944 41.150 42.059 0.059 0.000 0.908 49 L HN -0.462 7.780 8.230 0.021 0.000 0.437 50 K N -1.272 119.134 120.400 0.009 0.000 2.002 50 K HA -0.323 3.976 4.320 -0.037 0.000 0.209 50 K C 2.373 178.968 176.600 -0.009 0.000 1.048 50 K CA 3.290 59.568 56.287 -0.014 0.000 0.930 50 K CB -1.199 31.294 32.500 -0.012 0.000 0.714 50 K HN 0.189 8.424 8.250 0.012 0.023 0.438 51 K N -1.614 118.791 120.400 0.009 0.000 2.217 51 K HA -0.190 4.131 4.320 0.001 0.000 0.202 51 K C 2.533 179.164 176.600 0.052 0.000 1.051 51 K CA 2.840 59.135 56.287 0.013 0.000 0.952 51 K CB -0.695 31.806 32.500 0.001 0.000 0.736 51 K HN -0.255 8.002 8.250 0.012 0.000 0.453 52 L N -0.123 121.154 121.223 0.089 0.000 2.005 52 L HA -0.238 4.218 4.340 0.193 0.000 0.207 52 L C 1.557 178.561 176.870 0.223 0.000 1.072 52 L CA 3.518 58.467 54.840 0.182 0.000 0.744 52 L CB -0.492 41.696 42.059 0.214 0.000 0.895 52 L HN -0.061 8.104 8.230 0.072 0.108 0.433 53 I N -1.320 119.293 120.570 0.073 0.000 2.439 53 I HA -0.447 3.634 4.170 -0.148 0.000 0.251 53 I C 1.016 177.091 176.117 -0.070 0.000 1.139 53 I CA 3.404 64.582 61.300 -0.204 0.000 1.438 53 I CB 0.063 37.654 38.000 -0.683 0.000 1.085 53 I HN 0.079 8.312 8.210 0.038 0.000 0.427 54 D N 0.178 120.560 120.400 -0.029 0.000 2.123 54 D HA -0.248 4.372 4.640 -0.033 0.000 0.200 54 D C 2.048 178.366 176.300 0.030 0.000 0.976 54 D CA 3.657 57.649 54.000 -0.013 0.000 0.831 54 D CB 0.017 40.805 40.800 -0.020 0.000 0.974 54 D HN -0.031 8.307 8.370 -0.025 0.018 0.469 55 T N 2.871 117.463 114.554 0.062 0.000 2.857 55 T HA -0.283 4.080 4.350 0.021 0.000 0.266 55 T C 1.788 176.549 174.700 0.102 0.000 1.048 55 T CA 4.585 66.721 62.100 0.061 0.000 1.139 55 T CB 0.264 69.162 68.868 0.051 0.000 0.874 55 T HN 0.045 8.209 8.240 0.069 0.116 0.455 56 Y N 2.847 123.189 120.300 0.071 0.000 2.200 56 Y HA -0.316 4.296 4.550 0.103 0.000 0.290 56 Y C 1.651 177.597 175.900 0.078 0.000 1.137 56 Y CA 3.953 62.120 58.100 0.112 0.000 1.163 56 Y CB 0.181 38.779 38.460 0.230 0.000 0.988 56 Y HN -0.155 8.309 8.280 0.306 0.000 0.518 57 C N -1.403 118.039 119.300 0.236 0.000 2.476 57 C HA -0.364 4.208 4.460 0.187 0.000 0.278 57 C C 1.908 176.927 174.990 0.048 0.000 1.274 57 C CA 5.141 64.237 59.018 0.131 0.000 1.713 57 C CB -0.457 27.316 27.740 0.054 0.000 2.039 57 C HN 0.071 8.431 8.230 0.216 0.000 0.484 58 K N -0.568 119.848 120.400 0.026 0.000 2.057 58 K HA -0.374 3.946 4.320 0.000 0.000 0.207 58 K C 2.459 179.049 176.600 -0.017 0.000 1.049 58 K CA 3.575 59.862 56.287 0.001 0.000 0.931 58 K CB -0.259 32.238 32.500 -0.005 0.000 0.714 58 K HN -0.222 8.050 8.250 0.037 0.000 0.440 59 K N -2.088 118.290 120.400 -0.035 0.000 2.025 59 K HA -0.254 4.034 4.320 -0.053 0.000 0.207 59 K C 2.544 179.093 176.600 -0.085 0.000 1.049 59 K CA 2.199 58.444 56.287 -0.071 0.000 0.933 59 K CB -0.172 32.262 32.500 -0.110 0.000 0.714 59 K HN -0.253 7.877 8.250 -0.022 0.107 0.438 60 Q N -2.097 117.641 119.800 -0.105 0.000 2.364 60 Q HA -0.212 4.065 4.340 -0.105 0.000 0.209 60 Q C 0.827 176.813 176.000 -0.024 0.000 0.977 60 Q CA 1.323 57.079 55.803 -0.078 0.000 0.885 60 Q CB 0.640 29.355 28.738 -0.039 0.000 0.941 60 Q HN -0.404 7.800 8.270 -0.110 0.000 0.464 61 G N -1.564 107.227 108.800 -0.014 0.000 2.142 61 G HA2 -0.334 3.622 3.960 -0.007 0.000 0.225 61 G HA3 -0.334 3.622 3.960 -0.007 0.000 0.225 61 G C -0.845 174.060 174.900 0.009 0.000 1.015 61 G CA -0.055 45.042 45.100 -0.004 0.000 0.716 61 G HN -0.349 7.759 8.290 -0.018 0.171 0.508 62 I N -4.543 116.039 120.570 0.020 0.000 2.619 62 I HA 0.393 4.575 4.170 0.020 0.000 0.292 62 I C -1.117 175.016 176.117 0.026 0.000 1.100 62 I CA -1.870 59.447 61.300 0.028 0.000 1.043 62 I CB 2.564 40.592 38.000 0.046 0.000 1.239 62 I HN -0.371 7.853 8.210 0.023 0.000 0.420 63 S N 2.649 118.358 115.700 0.015 0.000 2.592 63 S HA -0.065 4.406 4.470 0.000 0.000 0.256 63 S C 1.174 175.775 174.600 0.002 0.000 1.369 63 S CA 0.399 58.602 58.200 0.005 0.000 0.984 63 S CB 0.659 63.859 63.200 0.000 0.000 0.919 63 S HN 0.168 8.487 8.310 0.014 0.000 0.576 64 R N -1.156 119.332 120.500 -0.020 0.000 4.609 64 R HA -0.125 4.185 4.340 -0.050 0.000 0.235 64 R C -1.074 175.206 176.300 -0.034 0.000 1.836 64 R CA -0.396 55.675 56.100 -0.048 0.000 1.564 64 R CB -2.237 28.013 30.300 -0.084 0.000 1.382 64 R HN 0.402 8.658 8.270 -0.022 0.000 0.776 65 N N -1.368 117.328 118.700 -0.008 0.000 2.622 65 N HA 0.100 4.837 4.740 -0.005 0.000 0.304 65 N C -1.141 174.379 175.510 0.017 0.000 1.844 65 N CA -0.501 52.550 53.050 0.001 0.000 0.886 65 N CB 0.677 39.165 38.487 0.001 0.000 1.366 65 N HN -0.428 7.859 8.380 0.003 0.094 0.491 66 S N -1.251 114.467 115.700 0.029 0.000 2.814 66 S HA 0.148 4.644 4.470 0.042 0.000 0.193 66 S C -1.973 172.674 174.600 0.078 0.000 0.786 66 S CA 0.364 58.593 58.200 0.048 0.000 0.913 66 S CB 0.350 63.578 63.200 0.047 0.000 1.543 66 S HN 0.006 8.330 8.310 0.022 0.000 0.552 67 V N -3.425 116.541 119.914 0.086 0.000 2.653 67 V HA 0.374 4.590 4.120 0.161 0.000 0.298 67 V C -2.221 173.995 176.094 0.203 0.000 1.097 67 V CA -1.265 61.134 62.300 0.166 0.000 0.908 67 V CB 1.245 33.211 31.823 0.238 0.000 1.024 67 V HN -0.693 7.530 8.190 0.055 0.000 0.435 68 R N 5.361 125.988 120.500 0.212 0.000 2.198 68 R HA 0.300 4.746 4.340 0.177 0.000 0.339 68 R C -1.689 174.797 176.300 0.310 0.000 1.020 68 R CA -1.698 54.524 56.100 0.203 0.000 0.864 68 R CB 0.444 30.806 30.300 0.104 0.000 1.105 68 R HN 0.294 8.662 8.270 0.164 0.000 0.463 69 F N 6.781 126.726 119.950 -0.008 0.000 2.335 69 F HA 0.094 4.605 4.527 -0.026 0.000 0.365 69 F C -1.635 174.181 175.800 0.026 0.000 1.122 69 F CA -2.300 55.695 58.000 -0.009 0.000 1.151 69 F CB 0.393 39.383 39.000 -0.017 0.000 1.282 69 F HN 0.433 8.970 8.300 0.395 0.000 0.513 70 L N -0.903 120.380 121.223 0.099 0.000 2.333 70 L HA 0.710 5.268 4.340 0.141 -0.133 0.269 70 L C -1.823 175.139 176.870 0.154 0.000 1.010 70 L CA -2.137 52.767 54.840 0.108 0.000 0.818 70 L CB 2.336 44.427 42.059 0.053 0.000 1.306 70 L HN -0.155 8.072 8.230 -0.005 0.000 0.430 71 F N 2.241 122.188 119.950 -0.004 0.000 2.500 71 F HA 0.527 5.142 4.527 -0.033 -0.108 0.349 71 F C -0.226 175.567 175.800 -0.012 0.000 1.127 71 F CA -1.932 56.061 58.000 -0.013 0.000 0.998 71 F CB 1.296 40.299 39.000 0.005 0.000 1.237 71 F HN -0.110 8.218 8.300 0.191 0.086 0.439 72 D N 7.616 127.876 120.400 -0.233 0.000 2.837 72 D HA -0.307 4.219 4.640 -0.191 0.000 0.230 72 D C 0.030 176.176 176.300 -0.257 0.000 1.152 72 D CA 1.177 54.960 54.000 -0.363 0.000 0.736 72 D CB -0.333 40.023 40.800 -0.739 0.000 1.084 72 D HN 0.623 9.017 8.370 0.039 0.000 0.429 73 G N -5.578 103.138 108.800 -0.139 0.000 2.163 73 G HA2 -0.314 3.613 3.960 -0.054 0.000 0.213 73 G HA3 -0.314 3.585 3.960 -0.100 0.000 0.213 73 G C -0.799 174.062 174.900 -0.065 0.000 0.991 73 G CA -0.177 44.870 45.100 -0.089 0.000 0.653 73 G HN 0.018 8.230 8.290 -0.089 0.025 0.518 74 T N 3.080 117.600 114.554 -0.056 0.000 3.262 74 T HA 0.229 4.577 4.350 -0.004 0.000 0.374 74 T C -2.495 172.249 174.700 0.072 0.000 1.504 74 T CA -2.606 59.498 62.100 0.007 0.000 1.158 74 T CB 0.662 69.543 68.868 0.021 0.000 1.157 74 T HN -0.641 7.420 8.240 -0.078 0.132 0.644 75 P HA -0.019 4.588 4.420 0.096 -0.129 0.267 75 P C -1.857 175.492 177.300 0.082 0.000 1.328 75 P CA 0.030 63.175 63.100 0.075 0.000 0.990 75 P CB -0.729 31.000 31.700 0.050 0.000 1.168 76 I N 2.142 122.779 120.570 0.112 0.000 2.913 76 I HA 0.205 4.415 4.170 0.068 0.000 0.302 76 I C -1.468 174.711 176.117 0.103 0.000 1.246 76 I CA -1.341 60.014 61.300 0.092 0.000 1.010 76 I CB 4.222 42.274 38.000 0.086 0.000 1.259 76 I HN 0.078 8.375 8.210 0.145 0.000 0.434 77 D N 2.904 123.335 120.400 0.052 0.000 2.432 77 D HA 0.178 4.833 4.640 0.026 0.000 0.265 77 D C -1.335 174.962 176.300 -0.005 0.000 1.160 77 D CA -0.943 53.061 54.000 0.005 0.000 0.911 77 D CB 0.094 40.860 40.800 -0.057 0.000 1.052 77 D HN 0.361 8.754 8.370 0.038 0.000 0.508 78 E N 0.630 120.840 120.200 0.016 0.000 2.398 78 E HA 0.026 4.372 4.350 -0.007 0.000 0.280 78 E C -1.975 174.638 176.600 0.022 0.000 1.122 78 E CA 0.230 56.636 56.400 0.010 0.000 0.873 78 E CB 3.520 33.228 29.700 0.014 0.000 1.294 78 E HN -0.192 8.194 8.360 0.044 0.000 0.435 79 T N -0.025 114.537 114.554 0.013 0.000 3.186 79 T HA 0.149 4.509 4.350 0.016 0.000 0.257 79 T C -0.449 174.260 174.700 0.014 0.000 1.029 79 T CA -0.208 61.900 62.100 0.013 0.000 0.916 79 T CB -0.046 68.827 68.868 0.008 0.000 1.041 79 T HN 0.114 8.358 8.240 0.007 0.000 0.562 80 K N -2.116 118.296 120.400 0.020 0.000 2.344 80 K HA 0.316 4.845 4.320 0.018 -0.197 0.200 80 K C 1.759 178.379 176.600 0.033 0.000 1.132 80 K CA 1.222 57.522 56.287 0.021 0.000 0.935 80 K CB 0.713 33.223 32.500 0.017 0.000 1.089 80 K HN -0.268 7.912 8.250 0.022 0.083 0.496 81 T N 1.329 115.907 114.554 0.041 0.000 2.614 81 T HA -0.138 4.242 4.350 0.050 0.000 0.263 81 T C -0.521 174.229 174.700 0.083 0.000 1.055 81 T CA 5.076 67.211 62.100 0.058 0.000 1.162 81 T CB -2.874 66.032 68.868 0.063 0.000 0.863 81 T HN 0.189 8.451 8.240 0.037 0.000 0.414 82 P HA -0.106 4.454 4.420 0.232 0.000 0.226 82 P C 1.515 178.844 177.300 0.049 0.000 1.153 82 P CA 2.256 65.426 63.100 0.117 0.000 0.777 82 P CB -0.364 31.372 31.700 0.060 0.000 0.794 83 E N 0.717 120.935 120.200 0.029 0.000 2.028 83 E HA -0.235 4.110 4.350 -0.008 0.000 0.190 83 E C 1.907 178.526 176.600 0.032 0.000 0.984 83 E CA 3.205 59.613 56.400 0.014 0.000 0.800 83 E CB -0.032 29.674 29.700 0.011 0.000 0.758 83 E HN 0.281 8.522 8.360 0.035 0.141 0.448 84 E N -0.801 119.424 120.200 0.040 0.000 2.285 84 E HA -0.217 4.153 4.350 0.034 0.000 0.194 84 E C 1.795 178.430 176.600 0.057 0.000 0.997 84 E CA 2.218 58.643 56.400 0.041 0.000 0.845 84 E CB -0.298 29.422 29.700 0.034 0.000 0.782 84 E HN -0.233 8.151 8.360 0.040 0.000 0.491 85 L N -0.324 120.948 121.223 0.082 0.000 2.209 85 L HA 0.121 4.508 4.340 0.078 0.000 0.207 85 L C 1.389 178.351 176.870 0.152 0.000 1.094 85 L CA 1.270 56.175 54.840 0.108 0.000 0.790 85 L CB 0.427 42.565 42.059 0.132 0.000 0.932 85 L HN -0.285 7.965 8.230 0.084 0.030 0.447 86 G N -2.184 106.722 108.800 0.175 0.000 2.524 86 G HA2 -0.176 3.960 3.960 0.295 0.000 0.210 86 G HA3 -0.176 3.945 3.960 0.166 -0.062 0.210 86 G C 0.091 175.050 174.900 0.099 0.000 1.187 86 G CA 0.235 45.455 45.100 0.199 0.000 0.825 86 G HN -0.316 7.949 8.290 0.135 0.106 0.558 87 M N -1.070 118.562 119.600 0.053 0.000 2.818 87 M HA -0.464 4.075 4.480 0.024 -0.044 0.194 87 M C -1.275 175.042 176.300 0.029 0.000 0.586 87 M CA 0.872 56.193 55.300 0.035 0.000 0.664 87 M CB -1.452 31.171 32.600 0.039 0.000 2.418 87 M HN -0.310 8.005 8.290 0.041 0.000 0.517 88 E N -1.374 118.838 120.200 0.020 0.000 2.336 88 E HA 0.254 4.616 4.350 0.019 0.000 0.267 88 E C -0.911 175.683 176.600 -0.010 0.000 0.906 88 E CA -1.808 54.601 56.400 0.015 0.000 0.781 88 E CB 3.623 33.345 29.700 0.038 0.000 1.261 88 E HN -0.597 7.732 8.360 0.010 0.036 0.436 89 D N -1.203 119.196 120.400 -0.000 0.000 2.319 89 D HA -0.088 4.583 4.640 -0.006 -0.034 0.230 89 D C -1.212 175.083 176.300 -0.008 0.000 1.094 89 D CA 0.685 54.685 54.000 -0.000 0.000 0.856 89 D CB 0.191 41.001 40.800 0.016 0.000 0.915 89 D HN 0.244 8.619 8.370 0.009 0.000 0.517 90 D N -0.106 120.279 120.400 -0.024 0.000 2.892 90 D HA 0.074 4.699 4.640 -0.024 0.000 0.291 90 D C -1.481 174.763 176.300 -0.093 0.000 1.341 90 D CA -0.512 53.470 54.000 -0.029 0.000 0.844 90 D CB 0.004 40.805 40.800 0.002 0.000 1.093 90 D HN -0.326 7.928 8.370 -0.020 0.105 0.480 91 D N 1.669 121.953 120.400 -0.192 0.000 2.358 91 D HA 0.102 4.260 4.640 -0.803 0.000 0.258 91 D C -0.898 175.190 176.300 -0.354 0.000 1.223 91 D CA 0.272 53.986 54.000 -0.478 0.000 0.886 91 D CB 0.487 41.023 40.800 -0.439 0.000 1.120 91 D HN -0.369 7.856 8.370 -0.132 0.065 0.482 92 V N -2.353 117.337 119.914 -0.373 0.000 2.630 92 V HA 0.789 5.017 4.120 -0.091 -0.163 0.305 92 V C -1.734 174.336 176.094 -0.039 0.000 1.046 92 V CA -2.642 59.605 62.300 -0.089 0.000 0.934 92 V CB 2.398 34.264 31.823 0.072 0.000 1.003 92 V HN -0.026 7.793 8.190 -0.618 0.000 0.451 93 I N 1.510 122.030 120.570 -0.084 0.000 2.497 93 I HA 0.562 4.946 4.170 -0.014 -0.222 0.284 93 I C -1.680 174.266 176.117 -0.285 0.000 1.060 93 I CA -2.322 58.888 61.300 -0.150 0.000 1.071 93 I CB 1.631 39.491 38.000 -0.233 0.000 1.216 93 I HN 0.550 8.697 8.210 -0.105 0.000 0.442 94 D N 8.206 128.488 120.400 -0.198 0.000 2.380 94 D HA 0.278 4.935 4.640 -0.233 -0.158 0.230 94 D C -0.603 175.523 176.300 -0.290 0.000 1.154 94 D CA -0.777 53.096 54.000 -0.211 0.000 0.859 94 D CB 1.680 42.424 40.800 -0.094 0.000 1.045 94 D HN 0.323 8.640 8.370 -0.088 0.000 0.495 95 A N 7.821 130.378 122.820 -0.439 0.000 2.444 95 A HA 0.371 4.713 4.320 -0.349 -0.231 0.273 95 A C -1.213 176.298 177.584 -0.121 0.000 1.136 95 A CA -0.257 51.557 52.037 -0.371 0.000 0.799 95 A CB 0.687 19.391 19.000 -0.492 0.000 1.081 95 A HN 0.434 8.300 8.150 -0.474 0.000 0.509 96 M N 4.025 123.607 119.600 -0.030 0.000 2.598 96 M HA 0.437 4.912 4.480 -0.007 0.000 0.317 96 M C -1.638 174.686 176.300 0.040 0.000 1.179 96 M CA -1.110 54.192 55.300 0.003 0.000 0.936 96 M CB 4.813 37.414 32.600 0.002 0.000 1.713 96 M HN 0.185 8.475 8.290 0.001 0.000 0.460 97 V N -1.001 118.934 119.914 0.035 0.000 2.435 97 V HA 0.291 4.445 4.120 0.057 0.000 0.290 97 V C -0.745 175.369 176.094 0.034 0.000 1.030 97 V CA -1.555 60.772 62.300 0.044 0.000 0.881 97 V CB 0.860 32.709 31.823 0.043 0.000 0.983 97 V HN 0.173 8.378 8.190 0.025 0.000 0.445 98 E N 5.723 125.944 120.200 0.036 0.000 3.029 98 E HA 0.193 4.557 4.350 0.023 0.000 0.196 98 E C -1.431 175.184 176.600 0.026 0.000 0.973 98 E CA -0.634 55.782 56.400 0.028 0.000 1.242 98 E CB 0.421 30.137 29.700 0.027 0.000 1.056 98 E HN 0.339 8.725 8.360 0.042 0.000 0.469 99 Q N -1.013 118.803 119.800 0.028 0.000 2.574 99 Q HA 0.135 4.487 4.340 0.021 0.000 0.265 99 Q C -1.988 174.028 176.000 0.026 0.000 0.975 99 Q CA 0.081 55.899 55.803 0.025 0.000 0.923 99 Q CB 2.353 31.106 28.738 0.024 0.000 1.518 99 Q HN -0.575 7.714 8.270 0.032 0.000 0.401 100 T N 5.386 119.953 114.554 0.022 0.000 2.779 100 T HA 0.384 4.749 4.350 0.026 0.000 0.280 100 T C -0.317 174.394 174.700 0.020 0.000 0.987 100 T CA -0.463 61.650 62.100 0.022 0.000 0.966 100 T CB 0.650 69.529 68.868 0.019 0.000 0.933 100 T HN 0.289 8.541 8.240 0.019 0.000 0.442 101 G N 5.413 114.226 108.800 0.022 0.000 2.522 101 G HA2 0.188 4.158 3.960 0.016 0.000 0.177 101 G HA3 0.188 4.160 3.960 0.019 0.000 0.177 101 G C -0.892 174.019 174.900 0.018 0.000 1.298 101 G CA 0.200 45.311 45.100 0.019 0.000 0.670 101 G HN 0.215 8.520 8.290 0.025 0.000 0.664 102 G N 0.000 108.812 108.800 0.021 0.000 5.446 102 G HA2 0.000 nan 3.960 nan 0.000 0.244 102 G HA3 0.000 3.972 3.960 0.021 0.000 0.244 102 G CA 0.000 45.111 45.100 0.019 0.000 0.502 102 G HN 0.000 8.305 8.290 0.024 0.000 0.925