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 1l6v_1_A DATA FIRST_RESID 5 DATA SEQUENCE DKITVHFINR DGETLTTKGK IGDSLLDVVV QNNLDIDGFG ACEGTLACST DATA SEQUENCE CHLIFEQHIF EKLEAITDEE NDMLDLAYGL TDRSRLGCQI CLTKAMDNMT DATA SEQUENCE VRVPDA 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 5 D HA 0.000 4.645 4.640 0.009 0.000 0.175 5 D C 0.000 176.307 176.300 0.012 0.000 2.045 5 D CA 0.000 54.006 54.000 0.010 0.000 0.868 5 D CB 0.000 40.806 40.800 0.011 0.000 0.688 6 K N -0.568 119.839 120.400 0.012 0.000 2.281 6 K HA 0.331 4.714 4.320 0.018 -0.053 0.242 6 K C -1.095 175.514 176.600 0.014 0.000 0.971 6 K CA -1.283 55.013 56.287 0.015 0.000 0.834 6 K CB 3.094 35.602 32.500 0.014 0.000 1.181 6 K HN -0.339 7.917 8.250 0.010 0.000 0.435 7 I N -3.713 116.868 120.570 0.018 0.000 2.647 7 I HA 0.576 4.752 4.170 0.009 0.000 0.295 7 I C -1.537 174.593 176.117 0.022 0.000 1.078 7 I CA -1.495 59.813 61.300 0.015 0.000 1.048 7 I CB 3.531 41.538 38.000 0.012 0.000 1.239 7 I HN 0.860 8.940 8.210 0.024 0.144 0.421 8 T N 6.880 121.444 114.554 0.016 0.000 2.934 8 T HA 0.480 4.976 4.350 0.040 -0.122 0.283 8 T C -1.131 173.584 174.700 0.025 0.000 1.005 8 T CA -0.248 61.868 62.100 0.026 0.000 1.041 8 T CB 1.362 70.242 68.868 0.019 0.000 1.042 8 T HN 0.309 8.553 8.240 0.007 0.000 0.505 9 V N 1.200 121.152 119.914 0.063 0.000 3.114 9 V HA 0.248 4.519 4.120 -0.014 -0.159 0.308 9 V C -2.049 174.122 176.094 0.128 0.000 1.168 9 V CA -0.871 61.467 62.300 0.063 0.000 1.015 9 V CB 4.941 36.828 31.823 0.106 0.000 1.050 9 V HN 0.094 8.336 8.190 0.088 0.000 0.433 10 H N 2.931 122.036 119.070 0.059 0.000 2.505 10 H HA 0.535 5.319 4.556 0.184 -0.117 0.338 10 H C -1.175 174.198 175.328 0.075 0.000 1.057 10 H CA -2.207 53.903 56.048 0.103 0.000 1.202 10 H CB 2.160 31.940 29.762 0.029 0.000 1.466 10 H HN 1.380 9.504 8.280 -0.051 0.124 0.499 11 F N 3.208 123.163 119.950 0.009 0.000 2.427 11 F HA 0.426 5.113 4.527 0.029 -0.142 0.346 11 F C -1.137 174.676 175.800 0.021 0.000 1.120 11 F CA -0.993 57.020 58.000 0.023 0.000 1.033 11 F CB 2.095 41.114 39.000 0.031 0.000 1.126 11 F HN 0.572 9.047 8.300 0.405 0.068 0.462 12 I N 3.261 123.898 120.570 0.113 0.000 2.532 12 I HA -0.083 4.225 4.170 0.081 -0.089 0.292 12 I C -1.380 174.802 176.117 0.109 0.000 1.014 12 I CA 0.276 61.626 61.300 0.083 0.000 1.340 12 I CB 0.937 38.957 38.000 0.032 0.000 1.422 12 I HN 0.818 8.932 8.210 0.021 0.109 0.528 13 N N 4.842 123.591 118.700 0.083 0.000 3.492 13 N HA 0.103 4.897 4.740 0.089 0.000 0.352 13 N C -0.987 174.554 175.510 0.052 0.000 1.517 13 N CA -0.616 52.480 53.050 0.075 0.000 0.629 13 N CB 2.536 41.065 38.487 0.070 0.000 2.162 13 N HN 0.100 8.424 8.380 0.067 0.096 0.598 14 R N -2.894 117.633 120.500 0.044 0.000 2.350 14 R HA 0.198 4.558 4.340 0.032 0.000 0.199 14 R C -0.026 176.291 176.300 0.028 0.000 0.876 14 R CA 0.396 56.516 56.100 0.033 0.000 1.062 14 R CB 0.545 30.863 30.300 0.030 0.000 1.263 14 R HN 0.158 8.455 8.270 0.045 0.000 0.641 15 D N -0.295 120.123 120.400 0.029 0.000 2.083 15 D HA -0.095 4.557 4.640 0.021 0.000 0.199 15 D C 1.080 177.395 176.300 0.023 0.000 0.980 15 D CA 2.501 56.516 54.000 0.024 0.000 0.851 15 D CB -0.274 40.540 40.800 0.023 0.000 0.997 15 D HN -0.082 8.308 8.370 0.033 0.000 0.449 16 G N -3.439 105.377 108.800 0.027 0.000 3.044 16 G HA2 -0.084 3.889 3.960 0.021 0.000 0.223 16 G HA3 -0.084 3.891 3.960 0.024 0.000 0.223 16 G C -1.815 173.104 174.900 0.031 0.000 1.123 16 G CA -0.047 45.068 45.100 0.025 0.000 0.765 16 G HN -0.383 7.925 8.290 0.030 0.000 0.546 17 E N -2.138 118.086 120.200 0.039 0.000 1.584 17 E HA -0.426 4.087 4.350 0.060 -0.127 0.331 17 E C -0.961 175.667 176.600 0.046 0.000 1.658 17 E CA 0.949 57.377 56.400 0.047 0.000 1.227 17 E CB -1.608 28.115 29.700 0.038 0.000 0.584 17 E HN -0.291 8.093 8.360 0.040 0.000 0.347 18 T N -0.433 114.159 114.554 0.063 0.000 5.409 18 T HA -0.100 4.285 4.350 0.057 0.000 0.329 18 T C -1.014 173.734 174.700 0.080 0.000 0.923 18 T CA -0.084 62.052 62.100 0.060 0.000 0.382 18 T CB -0.054 68.837 68.868 0.038 0.000 0.464 18 T HN 0.150 8.438 8.240 0.081 0.000 0.202 19 L N 0.890 122.184 121.223 0.119 0.000 2.247 19 L HA -0.072 4.311 4.340 0.073 0.000 0.174 19 L C -0.199 176.761 176.870 0.150 0.000 0.990 19 L CA 1.358 56.273 54.840 0.125 0.000 0.956 19 L CB 0.085 42.235 42.059 0.151 0.000 1.315 19 L HN 0.493 8.739 8.230 0.136 0.066 0.522 20 T N -5.498 109.148 114.554 0.153 0.000 2.752 20 T HA 0.155 4.763 4.350 0.308 -0.073 0.309 20 T C -1.988 172.752 174.700 0.066 0.000 1.863 20 T CA -0.073 62.128 62.100 0.168 0.000 1.000 20 T CB 2.335 71.259 68.868 0.093 0.000 1.902 20 T HN -0.008 8.274 8.240 0.071 0.000 0.519 21 T N 1.404 116.015 114.554 0.095 0.000 3.343 21 T HA 0.136 4.481 4.350 -0.007 0.000 0.383 21 T C -2.413 172.324 174.700 0.061 0.000 1.615 21 T CA -0.362 61.754 62.100 0.026 0.000 1.153 21 T CB 1.732 70.555 68.868 -0.075 0.000 1.434 21 T HN 0.442 8.766 8.240 0.139 0.000 0.476 22 K N 7.789 128.207 120.400 0.030 0.000 2.276 22 K HA 0.180 4.623 4.320 0.039 -0.100 0.283 22 K C -0.312 176.311 176.600 0.037 0.000 1.044 22 K CA 0.192 56.498 56.287 0.032 0.000 0.944 22 K CB 1.081 33.592 32.500 0.018 0.000 1.012 22 K HN 0.232 8.489 8.250 0.010 0.000 0.472 23 G N 2.888 111.716 108.800 0.045 0.000 2.788 23 G HA2 0.439 4.427 3.960 0.047 0.000 0.293 23 G HA3 0.439 4.438 3.960 0.065 0.000 0.293 23 G C -2.353 172.569 174.900 0.036 0.000 1.305 23 G CA -1.209 43.920 45.100 0.049 0.000 1.005 23 G HN 0.941 9.126 8.290 0.043 0.131 0.496 24 K N -0.922 119.500 120.400 0.037 0.000 2.397 24 K HA 0.213 4.548 4.320 0.025 0.000 0.253 24 K C -1.243 175.376 176.600 0.032 0.000 0.932 24 K CA -1.826 54.478 56.287 0.029 0.000 0.795 24 K CB 3.066 35.581 32.500 0.024 0.000 1.159 24 K HN 0.104 8.380 8.250 0.043 0.000 0.424 25 I N 4.236 124.822 120.570 0.027 0.000 2.818 25 I HA -0.315 3.874 4.170 0.032 0.000 0.285 25 I C -0.317 175.817 176.117 0.028 0.000 1.160 25 I CA 2.216 63.532 61.300 0.027 0.000 1.370 25 I CB -0.598 37.415 38.000 0.021 0.000 1.440 25 I HN -0.094 8.130 8.210 0.022 0.000 0.555 26 G N 6.919 115.740 108.800 0.034 0.000 2.159 26 G HA2 -0.299 3.682 3.960 0.034 0.000 0.170 26 G HA3 -0.299 3.678 3.960 0.027 0.000 0.170 26 G C -0.862 174.059 174.900 0.035 0.000 1.007 26 G CA -0.700 44.419 45.100 0.033 0.000 0.672 26 G HN 0.049 8.431 8.290 0.041 -0.067 0.507 27 D N -0.528 119.897 120.400 0.041 0.000 2.341 27 D HA -0.190 4.472 4.640 0.037 0.000 0.233 27 D C -0.733 175.592 176.300 0.042 0.000 1.270 27 D CA 0.791 54.817 54.000 0.044 0.000 0.883 27 D CB 0.883 41.717 40.800 0.058 0.000 1.207 27 D HN -0.193 8.205 8.370 0.045 0.000 0.471 28 S N -1.359 114.365 115.700 0.039 0.000 2.647 28 S HA 0.100 4.588 4.470 0.031 0.000 0.284 28 S C -0.688 173.935 174.600 0.039 0.000 1.134 28 S CA -0.693 57.527 58.200 0.034 0.000 1.027 28 S CB 1.249 64.465 63.200 0.027 0.000 1.180 28 S HN -0.004 8.449 8.310 0.038 -0.119 0.521 29 L N -2.796 118.446 121.223 0.031 0.000 2.453 29 L HA 0.109 4.469 4.340 0.033 0.000 0.261 29 L C 0.018 176.911 176.870 0.037 0.000 1.179 29 L CA 0.010 54.868 54.840 0.030 0.000 0.813 29 L CB 0.750 42.821 42.059 0.020 0.000 1.110 29 L HN -0.092 8.154 8.230 0.026 0.000 0.466 30 L N -2.970 118.278 121.223 0.041 0.000 3.829 30 L HA -0.364 4.013 4.340 0.062 0.000 0.440 30 L C -0.991 175.914 176.870 0.057 0.000 1.192 30 L CA 1.117 55.988 54.840 0.052 0.000 0.848 30 L CB -2.185 39.900 42.059 0.044 0.000 1.744 30 L HN 0.319 8.569 8.230 0.034 0.000 0.920 31 D N -2.699 117.742 120.400 0.068 0.000 2.624 31 D HA 0.127 4.796 4.640 0.047 0.000 0.257 31 D C 0.065 176.420 176.300 0.091 0.000 1.167 31 D CA -1.351 52.687 54.000 0.064 0.000 1.086 31 D CB 3.052 43.886 40.800 0.057 0.000 1.210 31 D HN -0.668 7.750 8.370 0.076 -0.003 0.631 32 V N -3.705 116.256 119.914 0.078 0.000 0.672 32 V HA -0.515 3.650 4.120 0.075 0.000 0.092 32 V C 0.964 177.069 176.094 0.018 0.000 1.066 32 V CA 3.314 65.673 62.300 0.097 0.000 3.159 32 V CB -0.807 31.140 31.823 0.208 0.000 0.346 32 V HN 0.193 8.418 8.190 0.058 0.000 0.322 33 V N 0.392 120.321 119.914 0.025 0.000 2.220 33 V HA -0.476 3.268 4.120 -0.628 0.000 0.250 33 V C 1.210 177.219 176.094 -0.141 0.000 1.053 33 V CA 3.712 65.865 62.300 -0.244 0.000 1.019 33 V CB -0.182 31.579 31.823 -0.104 0.000 0.646 33 V HN -0.303 8.018 8.190 0.218 0.000 0.455 34 V N 1.022 120.914 119.914 -0.037 0.000 2.317 34 V HA -0.476 3.622 4.120 -0.037 0.000 0.251 34 V C 1.777 177.848 176.094 -0.037 0.000 1.065 34 V CA 3.284 65.569 62.300 -0.024 0.000 1.049 34 V CB -1.131 30.701 31.823 0.016 0.000 0.651 34 V HN -0.040 8.160 8.190 0.016 0.000 0.450 35 Q N -1.859 117.928 119.800 -0.021 0.000 2.242 35 Q HA -0.284 4.050 4.340 -0.011 0.000 0.211 35 Q C 0.733 176.710 176.000 -0.038 0.000 0.992 35 Q CA 2.392 58.184 55.803 -0.018 0.000 0.889 35 Q CB -0.370 28.368 28.738 0.000 0.000 0.913 35 Q HN -0.365 7.841 8.270 -0.003 0.062 0.422 36 N N -4.485 114.175 118.700 -0.068 0.000 2.273 36 N HA -0.062 4.645 4.740 -0.055 0.000 0.192 36 N C -0.141 175.315 175.510 -0.090 0.000 1.132 36 N CA -0.044 52.959 53.050 -0.078 0.000 0.887 36 N CB 2.112 40.539 38.487 -0.100 0.000 1.048 36 N HN -0.088 8.089 8.380 -0.091 0.149 0.490 37 N N -1.530 117.108 118.700 -0.102 0.000 2.937 37 N HA -0.374 4.337 4.740 -0.082 -0.021 0.248 37 N C -1.246 174.193 175.510 -0.118 0.000 1.069 37 N CA 0.809 53.801 53.050 -0.095 0.000 0.822 37 N CB -1.171 37.268 38.487 -0.081 0.000 1.122 37 N HN 0.327 8.394 8.380 -0.105 0.250 0.554 38 L N -1.278 119.828 121.223 -0.196 0.000 2.586 38 L HA -0.250 3.977 4.340 -0.188 0.000 0.307 38 L C 0.669 177.461 176.870 -0.131 0.000 1.274 38 L CA 1.753 56.444 54.840 -0.248 0.000 0.857 38 L CB 0.068 41.774 42.059 -0.589 0.000 1.099 38 L HN -0.617 7.448 8.230 -0.238 0.021 0.525 39 D N 2.306 122.661 120.400 -0.074 0.000 2.204 39 D HA -0.337 4.306 4.640 0.005 0.000 0.189 39 D C 0.568 176.905 176.300 0.062 0.000 1.006 39 D CA 2.717 56.720 54.000 0.006 0.000 0.855 39 D CB 0.305 41.124 40.800 0.033 0.000 0.946 39 D HN 0.228 8.549 8.370 -0.081 0.000 0.448 40 I N -2.758 117.855 120.570 0.071 0.000 3.738 40 I HA -0.369 3.916 4.170 0.191 0.000 0.126 40 I C -1.569 174.650 176.117 0.170 0.000 1.027 40 I CA 0.635 62.022 61.300 0.144 0.000 2.739 40 I CB 0.057 38.134 38.000 0.130 0.000 1.336 40 I HN -0.231 8.010 8.210 0.051 0.000 0.342 41 D N 4.488 124.965 120.400 0.129 0.000 2.426 41 D HA -0.281 4.467 4.640 0.180 0.000 0.271 41 D C -0.298 176.007 176.300 0.007 0.000 1.376 41 D CA 1.803 55.869 54.000 0.110 0.000 1.149 41 D CB -0.299 40.541 40.800 0.068 0.000 1.118 41 D HN -0.422 8.112 8.370 0.114 -0.096 0.529 42 G N 2.756 111.504 108.800 -0.088 0.000 3.345 42 G HA2 -0.155 3.321 3.960 -0.805 0.000 0.199 42 G HA3 -0.155 3.591 3.960 -0.356 0.000 0.199 42 G C -1.322 172.830 174.900 -1.247 0.000 1.057 42 G CA -0.288 44.435 45.100 -0.627 0.000 0.865 42 G HN -0.110 8.335 8.290 0.259 0.000 0.449 43 F N 0.059 120.021 119.950 0.019 0.000 2.143 43 F HA -0.551 3.990 4.527 0.023 0.000 0.233 43 F C 0.255 176.062 175.800 0.013 0.000 1.034 43 F CA -0.530 57.478 58.000 0.015 0.000 0.907 43 F CB -2.697 36.303 39.000 0.000 0.000 1.175 43 F HN -0.123 8.132 8.300 0.100 0.105 0.775 44 G N 0.535 109.358 108.800 0.039 0.000 2.220 44 G HA2 -0.499 3.457 3.960 -0.006 0.000 0.248 44 G HA3 -0.499 3.495 3.960 0.057 0.000 0.248 44 G C -0.341 174.509 174.900 -0.083 0.000 0.791 44 G CA -0.117 44.986 45.100 0.005 0.000 1.197 44 G HN 0.278 8.605 8.290 0.063 0.000 0.336 45 A N 4.599 127.329 122.820 -0.149 0.000 2.251 45 A HA -0.043 4.100 4.320 -0.295 0.000 0.277 45 A C 1.322 178.859 177.584 -0.078 0.000 1.313 45 A CA -1.143 50.787 52.037 -0.178 0.000 0.813 45 A CB 1.053 19.968 19.000 -0.141 0.000 1.210 45 A HN -0.156 7.917 8.150 -0.129 0.000 0.509 46 C N -3.392 115.874 119.300 -0.056 0.000 3.010 46 C HA -0.407 4.038 4.460 -0.026 0.000 0.394 46 C C 0.990 175.970 174.990 -0.017 0.000 1.210 46 C CA 0.045 59.045 59.018 -0.028 0.000 1.486 46 C CB -0.431 27.293 27.740 -0.026 0.000 2.406 46 C HN 0.106 8.301 8.230 -0.059 0.000 0.513 47 E N 3.308 123.512 120.200 0.007 0.000 2.499 47 E HA -0.356 4.079 4.350 0.057 -0.051 0.207 47 E C 0.616 177.229 176.600 0.022 0.000 1.175 47 E CA 1.747 58.167 56.400 0.033 0.000 0.932 47 E CB -0.056 29.667 29.700 0.039 0.000 0.906 47 E HN 0.104 8.165 8.360 -0.004 0.297 0.556 48 G N -2.590 106.215 108.800 0.008 0.000 2.587 48 G HA2 -0.348 3.610 3.960 -0.004 0.000 0.212 48 G HA3 -0.348 3.618 3.960 0.009 0.000 0.212 48 G C -0.528 174.371 174.900 -0.002 0.000 1.327 48 G CA -0.460 44.642 45.100 0.003 0.000 0.898 48 G HN -0.839 7.354 8.290 -0.002 0.096 0.551 49 T N -0.866 113.686 114.554 -0.003 0.000 6.386 49 T HA -0.588 3.761 4.350 -0.002 0.000 0.278 49 T C -0.251 174.444 174.700 -0.009 0.000 2.163 49 T CA 1.841 63.939 62.100 -0.004 0.000 3.541 49 T CB -0.270 68.598 68.868 -0.000 0.000 1.383 49 T HN 0.133 8.372 8.240 -0.002 0.000 1.186 50 L N -3.464 117.750 121.223 -0.015 0.000 1.935 50 L HA -0.414 3.909 4.340 -0.027 0.000 0.474 50 L C -1.180 175.680 176.870 -0.018 0.000 1.002 50 L CA 1.191 56.019 54.840 -0.020 0.000 1.232 50 L CB -0.102 41.947 42.059 -0.017 0.000 1.316 50 L HN 0.011 8.161 8.230 -0.016 0.070 0.686 51 A N 2.830 125.636 122.820 -0.023 0.000 2.166 51 A HA -0.036 4.273 4.320 -0.018 0.000 0.178 51 A C -1.185 176.382 177.584 -0.028 0.000 2.314 51 A CA 0.079 52.103 52.037 -0.022 0.000 1.535 51 A CB 0.575 19.563 19.000 -0.019 0.000 1.347 51 A HN 0.440 8.573 8.150 -0.028 0.000 0.351 52 C N -1.720 117.558 119.300 -0.036 0.000 2.711 52 C HA 0.285 4.720 4.460 -0.041 0.000 0.410 52 C C -0.849 174.113 174.990 -0.046 0.000 1.553 52 C CA -2.007 56.985 59.018 -0.044 0.000 1.759 52 C CB 2.391 30.097 27.740 -0.057 0.000 2.077 52 C HN -0.633 7.576 8.230 -0.036 0.000 0.483 53 S N -2.024 113.646 115.700 -0.050 0.000 2.847 53 S HA 0.091 4.520 4.470 -0.068 0.000 0.254 53 S C -0.459 174.104 174.600 -0.063 0.000 1.039 53 S CA 0.445 58.611 58.200 -0.056 0.000 1.113 53 S CB 0.718 63.897 63.200 -0.037 0.000 1.092 53 S HN 0.065 8.344 8.310 -0.051 0.000 0.620 54 T N 0.936 115.456 114.554 -0.057 0.000 3.379 54 T HA 0.267 4.593 4.350 -0.039 0.000 0.274 54 T C -1.016 173.667 174.700 -0.029 0.000 1.555 54 T CA -0.530 61.543 62.100 -0.045 0.000 1.297 54 T CB -0.530 68.304 68.868 -0.056 0.000 1.132 54 T HN -0.726 7.478 8.240 -0.059 0.000 0.722 55 C N 2.437 121.711 119.300 -0.044 0.000 2.857 55 C HA 0.138 4.611 4.460 0.022 0.000 0.328 55 C C -0.174 174.790 174.990 -0.043 0.000 1.957 55 C CA 0.437 59.441 59.018 -0.024 0.000 2.134 55 C CB 1.675 29.387 27.740 -0.047 0.000 1.814 55 C HN -0.373 7.762 8.230 -0.078 0.048 0.703 56 H N -0.741 118.226 119.070 -0.172 0.000 2.343 56 H HA -0.061 4.351 4.556 -0.239 0.000 0.303 56 H C 0.112 175.282 175.328 -0.262 0.000 1.068 56 H CA 2.380 58.215 56.048 -0.354 0.000 1.359 56 H CB 1.164 30.505 29.762 -0.703 0.000 1.402 56 H HN 0.139 8.302 8.280 -0.195 0.000 0.515 57 L N -6.879 114.215 121.223 -0.216 0.000 0.640 57 L HA -0.365 3.913 4.340 -0.104 0.000 0.356 57 L C -0.033 176.788 176.870 -0.080 0.000 0.995 57 L CA 1.094 55.866 54.840 -0.112 0.000 1.223 57 L CB -0.892 41.136 42.059 -0.051 0.000 0.095 57 L HN -0.523 7.571 8.230 -0.226 0.000 0.099 58 I N -0.771 119.789 120.570 -0.017 0.000 2.906 58 I HA -0.351 3.883 4.170 -0.016 -0.073 0.302 58 I C -0.898 175.349 176.117 0.216 0.000 1.220 58 I CA 2.883 64.204 61.300 0.034 0.000 1.441 58 I CB 0.403 38.415 38.000 0.020 0.000 1.336 58 I HN 0.214 8.322 8.210 -0.023 0.089 0.565 59 F N 6.734 126.604 119.950 -0.135 0.000 2.507 59 F HA 0.230 4.688 4.527 -0.114 0.000 0.328 59 F C -1.645 174.147 175.800 -0.013 0.000 1.136 59 F CA -3.148 54.791 58.000 -0.101 0.000 0.930 59 F CB 2.621 41.535 39.000 -0.143 0.000 1.166 59 F HN 0.027 8.366 8.300 0.144 0.048 0.436 60 E N 3.612 123.795 120.200 -0.028 0.000 3.624 60 E HA -0.378 3.974 4.350 0.004 0.000 0.247 60 E C 1.338 177.992 176.600 0.090 0.000 0.869 60 E CA 1.730 58.127 56.400 -0.006 0.000 0.946 60 E CB 0.631 30.283 29.700 -0.080 0.000 0.880 60 E HN 0.621 8.876 8.360 -0.176 0.000 0.578 61 Q N 5.492 125.358 119.800 0.112 0.000 2.268 61 Q HA -0.458 4.137 4.340 0.250 -0.105 0.210 61 Q C 1.153 177.210 176.000 0.096 0.000 0.988 61 Q CA 2.788 58.676 55.803 0.143 0.000 0.883 61 Q CB -0.304 28.491 28.738 0.095 0.000 0.911 61 Q HN 0.675 8.996 8.270 0.085 0.000 0.430 62 H N -1.115 117.988 119.070 0.055 0.000 2.563 62 H HA -0.100 4.471 4.556 0.025 0.000 0.272 62 H C -0.198 175.156 175.328 0.043 0.000 1.005 62 H CA 1.686 57.752 56.048 0.031 0.000 1.171 62 H CB 0.028 29.794 29.762 0.008 0.000 1.351 62 H HN 0.024 8.291 8.280 0.040 0.037 0.602 63 I N -2.862 117.761 120.570 0.088 0.000 3.673 63 I HA -0.059 4.158 4.170 0.078 0.000 0.281 63 I C 0.519 176.773 176.117 0.229 0.000 1.182 63 I CA -0.452 60.920 61.300 0.120 0.000 1.391 63 I CB 0.243 38.285 38.000 0.071 0.000 1.383 63 I HN 0.384 8.443 8.210 0.119 0.223 0.456 64 F N 0.600 120.609 119.950 0.099 0.000 2.074 64 F HA -0.240 4.347 4.527 0.101 0.000 0.293 64 F C 0.491 176.319 175.800 0.046 0.000 1.116 64 F CA 2.169 60.224 58.000 0.091 0.000 1.212 64 F CB 0.651 39.712 39.000 0.102 0.000 0.998 64 F HN -0.450 8.084 8.300 0.390 0.000 0.471 65 E N -1.797 118.370 120.200 -0.055 0.000 2.301 65 E HA -0.309 3.815 4.350 -0.378 0.000 0.202 65 E C 1.479 177.995 176.600 -0.140 0.000 1.017 65 E CA 2.172 58.461 56.400 -0.185 0.000 0.831 65 E CB -0.651 29.012 29.700 -0.061 0.000 0.742 65 E HN -0.331 8.016 8.360 0.135 0.094 0.491 66 K N -1.086 119.282 120.400 -0.053 0.000 3.165 66 K HA -0.083 4.213 4.320 -0.041 0.000 0.270 66 K C -0.821 175.756 176.600 -0.039 0.000 1.111 66 K CA -0.269 56.000 56.287 -0.029 0.000 1.216 66 K CB -1.518 30.989 32.500 0.012 0.000 1.229 66 K HN -0.160 7.940 8.250 0.010 0.156 0.435 67 L N -2.606 118.550 121.223 -0.112 0.000 2.568 67 L HA 0.379 4.691 4.340 -0.047 0.000 0.262 67 L C -0.852 175.936 176.870 -0.136 0.000 0.980 67 L CA -0.271 54.508 54.840 -0.101 0.000 0.882 67 L CB 2.316 44.328 42.059 -0.078 0.000 1.198 67 L HN -0.376 7.636 8.230 -0.178 0.111 0.425 68 E N 4.320 124.471 120.200 -0.081 0.000 2.232 68 E HA 0.213 4.503 4.350 -0.100 0.000 0.296 68 E C -1.210 175.358 176.600 -0.054 0.000 1.372 68 E CA -0.710 55.645 56.400 -0.074 0.000 1.527 68 E CB -1.396 28.273 29.700 -0.052 0.000 1.424 68 E HN 0.520 8.847 8.360 -0.054 0.000 0.485 69 A N 1.891 124.675 122.820 -0.060 0.000 2.498 69 A HA 0.047 4.349 4.320 -0.029 0.000 0.305 69 A C -2.148 175.424 177.584 -0.021 0.000 1.031 69 A CA 0.100 52.118 52.037 -0.031 0.000 0.998 69 A CB 1.523 20.515 19.000 -0.014 0.000 1.429 69 A HN -0.211 7.831 8.150 -0.092 0.053 0.387 70 I N 2.873 123.434 120.570 -0.015 0.000 2.744 70 I HA 0.416 4.602 4.170 0.027 0.000 0.285 70 I C -2.577 173.545 176.117 0.009 0.000 1.530 70 I CA 0.010 61.316 61.300 0.010 0.000 1.064 70 I CB 2.988 40.999 38.000 0.018 0.000 1.429 70 I HN 0.320 8.519 8.210 -0.019 0.000 0.425 71 T N 7.183 121.747 114.554 0.017 0.000 2.762 71 T HA 0.284 4.640 4.350 0.010 0.000 0.301 71 T C -0.470 174.239 174.700 0.015 0.000 1.299 71 T CA -0.981 61.126 62.100 0.012 0.000 1.005 71 T CB 2.242 71.113 68.868 0.005 0.000 1.377 71 T HN -0.263 7.991 8.240 0.023 0.000 0.504 72 D N 0.793 121.199 120.400 0.011 0.000 2.244 72 D HA -0.426 4.221 4.640 0.012 0.000 0.197 72 D C 1.789 178.095 176.300 0.010 0.000 1.006 72 D CA 4.076 58.082 54.000 0.010 0.000 0.888 72 D CB 0.247 41.051 40.800 0.007 0.000 0.912 72 D HN 0.455 8.830 8.370 0.008 0.000 0.452 73 E N -1.626 118.580 120.200 0.009 0.000 2.028 73 E HA -0.278 4.076 4.350 0.007 0.000 0.190 73 E C 1.103 177.710 176.600 0.012 0.000 0.984 73 E CA 2.645 59.050 56.400 0.009 0.000 0.800 73 E CB -0.195 29.510 29.700 0.007 0.000 0.758 73 E HN 0.137 8.478 8.360 0.009 0.024 0.448 74 E N -2.240 117.970 120.200 0.017 0.000 2.017 74 E HA -0.248 4.114 4.350 0.021 0.000 0.193 74 E C 1.620 178.235 176.600 0.026 0.000 0.997 74 E CA 2.241 58.656 56.400 0.025 0.000 0.804 74 E CB -0.121 29.600 29.700 0.035 0.000 0.757 74 E HN -0.514 7.791 8.360 0.016 0.065 0.448 75 N N -2.468 116.250 118.700 0.030 0.000 2.020 75 N HA -0.398 4.363 4.740 0.035 0.000 0.200 75 N C 1.174 176.689 175.510 0.008 0.000 1.054 75 N CA 3.393 56.458 53.050 0.025 0.000 0.874 75 N CB 0.281 38.783 38.487 0.025 0.000 1.075 75 N HN 0.030 8.323 8.380 0.032 0.106 0.446 76 D N -4.450 115.954 120.400 0.007 0.000 3.884 76 D HA -0.311 4.331 4.640 0.003 0.000 0.205 76 D C 0.394 176.693 176.300 -0.002 0.000 1.191 76 D CA 2.836 56.837 54.000 0.001 0.000 2.350 76 D CB -1.358 39.440 40.800 -0.003 0.000 1.204 76 D HN -0.328 8.048 8.370 0.010 0.000 0.432 77 M N -1.904 117.690 119.600 -0.009 0.000 2.800 77 M HA 0.016 4.492 4.480 -0.007 0.000 0.257 77 M C 0.863 177.158 176.300 -0.008 0.000 1.309 77 M CA 0.290 55.583 55.300 -0.012 0.000 1.202 77 M CB 1.083 33.669 32.600 -0.024 0.000 1.273 77 M HN -0.134 8.090 8.290 -0.013 0.059 0.528 78 L N -1.277 119.938 121.223 -0.013 0.000 1.924 78 L HA -0.445 3.885 4.340 -0.017 0.000 0.237 78 L C 1.416 178.292 176.870 0.010 0.000 1.090 78 L CA 3.901 58.736 54.840 -0.007 0.000 0.829 78 L CB -0.813 41.242 42.059 -0.006 0.000 0.903 78 L HN -0.612 7.607 8.230 -0.018 0.000 0.430 79 D N -5.325 115.086 120.400 0.017 0.000 4.018 79 D HA -0.338 4.313 4.640 0.018 0.000 0.207 79 D C -0.266 176.043 176.300 0.016 0.000 1.219 79 D CA 2.776 56.786 54.000 0.018 0.000 2.366 79 D CB -0.676 40.134 40.800 0.017 0.000 1.202 79 D HN 0.069 8.452 8.370 0.022 0.000 0.414 80 L N -1.357 119.877 121.223 0.019 0.000 3.035 80 L HA 0.180 4.514 4.340 -0.010 0.000 0.338 80 L C -2.022 174.866 176.870 0.030 0.000 1.292 80 L CA -0.165 54.678 54.840 0.005 0.000 0.764 80 L CB 1.159 43.214 42.059 -0.007 0.000 1.187 80 L HN -0.303 7.885 8.230 0.028 0.059 0.574 81 A N -0.463 122.377 122.820 0.033 0.000 2.544 81 A HA -0.184 4.187 4.320 0.084 0.000 0.286 81 A C -0.320 177.314 177.584 0.084 0.000 1.274 81 A CA 0.439 52.509 52.037 0.055 0.000 0.943 81 A CB -1.386 17.616 19.000 0.004 0.000 1.032 81 A HN 0.035 8.196 8.150 0.018 0.000 0.560 82 Y N 4.051 124.340 120.300 -0.017 0.000 2.725 82 Y HA -0.558 3.987 4.550 -0.007 0.000 0.408 82 Y C 0.836 176.728 175.900 -0.014 0.000 1.367 82 Y CA 2.052 60.145 58.100 -0.013 0.000 1.794 82 Y CB -1.278 37.174 38.460 -0.014 0.000 1.220 82 Y HN -0.107 8.394 8.280 0.368 0.000 0.477 83 G N 3.913 112.722 108.800 0.014 0.000 2.545 83 G HA2 -0.290 3.676 3.960 0.011 0.000 0.195 83 G HA3 -0.290 3.697 3.960 0.046 0.000 0.195 83 G C -0.963 173.938 174.900 0.001 0.000 1.009 83 G CA -0.514 44.597 45.100 0.020 0.000 0.703 83 G HN -0.100 8.140 8.290 -0.082 0.000 0.479 84 L N 0.157 121.378 121.223 -0.003 0.000 2.559 84 L HA -0.046 4.292 4.340 -0.004 0.000 0.282 84 L C -1.699 175.187 176.870 0.026 0.000 1.232 84 L CA 1.507 56.350 54.840 0.005 0.000 0.885 84 L CB 0.195 42.256 42.059 0.004 0.000 1.131 84 L HN 0.369 8.410 8.230 0.001 0.189 0.498 85 T N 3.912 118.507 114.554 0.068 0.000 3.349 85 T HA 0.195 4.572 4.350 0.045 0.000 0.169 85 T C -0.844 173.938 174.700 0.136 0.000 0.938 85 T CA 0.476 62.621 62.100 0.074 0.000 1.017 85 T CB 1.102 70.002 68.868 0.054 0.000 1.476 85 T HN -0.093 8.198 8.240 0.086 0.000 0.327 86 D N -0.588 119.921 120.400 0.183 0.000 2.704 86 D HA 0.189 4.969 4.640 0.234 0.000 0.291 86 D C -1.264 175.273 176.300 0.396 0.000 1.610 86 D CA 0.513 54.643 54.000 0.217 0.000 0.807 86 D CB 1.174 42.014 40.800 0.066 0.000 1.233 86 D HN 0.236 8.702 8.370 0.160 0.000 0.445 87 R N -3.448 117.326 120.500 0.457 0.000 2.562 87 R HA 0.200 4.836 4.340 0.519 0.016 0.191 87 R C -0.967 175.402 176.300 0.116 0.000 0.835 87 R CA 0.332 56.663 56.100 0.386 0.000 1.036 87 R CB 1.196 31.604 30.300 0.180 0.000 1.437 87 R HN -0.281 8.178 8.270 0.315 0.000 0.654 88 S N -0.956 114.698 115.700 -0.077 0.000 2.576 88 S HA -0.240 4.239 4.470 -0.225 -0.145 0.272 88 S C -0.658 173.327 174.600 -1.025 0.000 1.352 88 S CA 1.215 59.209 58.200 -0.344 0.000 1.021 88 S CB 1.101 64.189 63.200 -0.186 0.000 0.887 88 S HN -0.369 7.963 8.310 0.037 0.000 0.542 89 R N 3.419 123.387 120.500 -0.887 0.000 3.325 89 R HA -0.005 3.858 4.340 -0.796 0.000 0.296 89 R C -2.500 173.437 176.300 -0.605 0.000 1.157 89 R CA -0.370 55.161 56.100 -0.949 0.000 1.156 89 R CB 1.785 31.280 30.300 -1.342 0.000 1.293 89 R HN -0.151 7.719 8.270 -0.667 0.000 0.405 90 L N 5.535 126.536 121.223 -0.371 0.000 2.499 90 L HA -0.113 4.050 4.340 -0.294 0.000 0.273 90 L C -1.367 175.362 176.870 -0.235 0.000 1.195 90 L CA 0.781 55.462 54.840 -0.265 0.000 0.882 90 L CB 0.348 42.312 42.059 -0.157 0.000 1.133 90 L HN 0.156 8.206 8.230 -0.299 0.000 0.483 91 G N 2.801 111.467 108.800 -0.223 0.000 2.443 91 G HA2 0.301 4.187 3.960 -0.124 0.000 0.188 91 G HA3 0.301 4.152 3.960 -0.182 0.000 0.188 91 G C -1.022 173.827 174.900 -0.085 0.000 1.654 91 G CA 0.175 45.183 45.100 -0.154 0.000 0.685 91 G HN 0.407 8.560 8.290 -0.229 0.000 0.694 92 C N -2.400 116.858 119.300 -0.069 0.000 4.233 92 C HA -0.434 4.021 4.460 -0.009 0.000 0.292 92 C C -1.438 173.544 174.990 -0.013 0.000 1.469 92 C CA 0.473 59.475 59.018 -0.027 0.000 2.013 92 C CB -1.804 25.920 27.740 -0.027 0.000 1.282 92 C HN -0.234 7.944 8.230 -0.087 0.000 0.796 93 Q N -4.872 114.919 119.800 -0.015 0.000 1.888 93 Q HA 0.053 4.397 4.340 0.005 0.000 0.197 93 Q C -1.784 174.219 176.000 0.004 0.000 0.822 93 Q CA -0.735 55.067 55.803 -0.002 0.000 0.909 93 Q CB -0.140 28.594 28.738 -0.006 0.000 1.268 93 Q HN 0.069 8.282 8.270 -0.027 0.041 0.388 94 I N 0.313 120.889 120.570 0.010 0.000 2.647 94 I HA 0.241 4.427 4.170 0.026 0.000 0.295 94 I C -1.002 175.143 176.117 0.047 0.000 1.078 94 I CA -2.036 59.279 61.300 0.026 0.000 1.048 94 I CB 3.379 41.392 38.000 0.022 0.000 1.239 94 I HN -0.595 7.619 8.210 0.007 0.000 0.421 95 C N 3.682 123.012 119.300 0.050 0.000 2.459 95 C HA 0.459 5.283 4.460 0.055 -0.331 0.374 95 C C 0.103 175.137 174.990 0.073 0.000 1.241 95 C CA -1.462 57.589 59.018 0.055 0.000 2.352 95 C CB 1.094 28.860 27.740 0.043 0.000 2.490 95 C HN 0.247 8.504 8.230 0.045 0.000 0.583 96 L N 2.073 123.340 121.223 0.074 0.000 2.453 96 L HA -0.195 4.209 4.340 0.106 0.000 0.274 96 L C -0.248 176.661 176.870 0.065 0.000 1.270 96 L CA 1.790 56.677 54.840 0.079 0.000 0.822 96 L CB 0.369 42.467 42.059 0.065 0.000 1.091 96 L HN 0.323 8.835 8.230 0.066 -0.243 0.546 97 T N -2.222 112.364 114.554 0.053 0.000 2.762 97 T HA 0.118 4.490 4.350 0.038 0.000 0.301 97 T C -1.492 173.219 174.700 0.018 0.000 1.299 97 T CA -1.053 61.071 62.100 0.040 0.000 1.005 97 T CB 2.666 71.568 68.868 0.057 0.000 1.377 97 T HN -0.304 7.963 8.240 0.046 0.000 0.504 98 K N -0.240 120.169 120.400 0.015 0.000 2.296 98 K HA -0.064 4.257 4.320 0.002 0.000 0.200 98 K C 2.283 178.878 176.600 -0.008 0.000 1.048 98 K CA 1.656 57.945 56.287 0.004 0.000 0.966 98 K CB 0.262 32.766 32.500 0.007 0.000 0.754 98 K HN 0.259 8.521 8.250 0.020 0.000 0.466 99 A N -0.358 122.458 122.820 -0.006 0.000 1.898 99 A HA -0.194 4.115 4.320 -0.019 0.000 0.216 99 A C 0.916 178.459 177.584 -0.068 0.000 1.181 99 A CA 2.424 54.449 52.037 -0.020 0.000 0.620 99 A CB -0.576 18.427 19.000 0.005 0.000 0.819 99 A HN -0.055 8.077 8.150 0.009 0.024 0.442 100 M N -5.819 113.730 119.600 -0.084 0.000 2.686 100 M HA -0.237 4.076 4.480 -0.279 0.000 0.246 100 M C -0.272 175.957 176.300 -0.117 0.000 1.096 100 M CA 0.504 55.699 55.300 -0.175 0.000 1.076 100 M CB -0.738 31.763 32.600 -0.166 0.000 1.504 100 M HN -0.364 7.902 8.290 -0.040 0.000 0.524 101 D N 0.874 121.236 120.400 -0.064 0.000 2.359 101 D HA -0.280 4.343 4.640 -0.028 0.000 0.273 101 D C -0.140 176.131 176.300 -0.048 0.000 1.362 101 D CA 1.573 55.549 54.000 -0.039 0.000 1.010 101 D CB -0.402 40.385 40.800 -0.022 0.000 1.090 101 D HN -0.671 7.449 8.370 -0.050 0.220 0.521 102 N N 1.253 119.923 118.700 -0.049 0.000 2.924 102 N HA -0.340 4.426 4.740 -0.028 -0.042 0.246 102 N C -1.287 174.174 175.510 -0.082 0.000 1.120 102 N CA 1.164 54.186 53.050 -0.046 0.000 0.691 102 N CB -2.094 36.374 38.487 -0.032 0.000 1.036 102 N HN 0.912 9.158 8.380 -0.043 0.109 0.557 103 M N -5.056 114.464 119.600 -0.134 0.000 2.367 103 M HA 0.412 5.138 4.480 -0.172 -0.350 0.339 103 M C -0.807 175.372 176.300 -0.203 0.000 1.177 103 M CA -0.500 54.671 55.300 -0.215 0.000 1.068 103 M CB 2.816 35.177 32.600 -0.398 0.000 1.602 103 M HN -0.450 7.761 8.290 -0.132 0.000 0.457 104 T N 5.125 119.565 114.554 -0.189 0.000 2.801 104 T HA 0.622 5.020 4.350 -0.138 -0.131 0.306 104 T C -0.039 174.546 174.700 -0.191 0.000 1.020 104 T CA 0.600 62.610 62.100 -0.150 0.000 0.948 104 T CB 0.336 69.157 68.868 -0.079 0.000 0.962 104 T HN -0.108 8.252 8.240 -0.178 -0.227 0.465 105 V N 2.793 122.535 119.914 -0.287 0.000 2.509 105 V HA 0.561 4.879 4.120 -0.117 -0.269 0.284 105 V C -1.911 174.078 176.094 -0.176 0.000 1.047 105 V CA -2.780 59.357 62.300 -0.272 0.000 0.952 105 V CB 1.889 33.384 31.823 -0.548 0.000 0.988 105 V HN 1.187 9.044 8.190 -0.363 0.115 0.469 106 R N 5.236 125.693 120.500 -0.072 0.000 2.532 106 R HA 0.359 4.689 4.340 -0.017 0.000 0.297 106 R C -2.049 174.247 176.300 -0.008 0.000 0.984 106 R CA -1.789 54.297 56.100 -0.024 0.000 0.884 106 R CB 3.709 34.006 30.300 -0.006 0.000 1.182 106 R HN -0.261 7.989 8.270 -0.033 0.000 0.442 107 V N 6.948 126.870 119.914 0.013 0.000 2.715 107 V HA 0.165 4.285 4.120 0.001 0.000 0.299 107 V C -1.569 174.533 176.094 0.014 0.000 1.054 107 V CA -1.678 60.631 62.300 0.015 0.000 1.077 107 V CB 1.312 33.157 31.823 0.036 0.000 0.972 107 V HN 0.748 8.957 8.190 0.032 0.000 0.484 108 P HA 0.131 4.568 4.420 0.028 0.000 0.241 108 P C -1.412 175.909 177.300 0.035 0.000 1.191 108 P CA 0.161 63.277 63.100 0.026 0.000 0.771 108 P CB 0.351 32.069 31.700 0.030 0.000 0.929 109 D N -2.089 118.322 120.400 0.019 0.000 4.669 109 D HA -0.311 4.331 4.640 0.004 0.000 0.240 109 D C -1.554 174.743 176.300 -0.006 0.000 1.111 109 D CA 1.108 55.114 54.000 0.010 0.000 1.179 109 D CB -0.084 40.728 40.800 0.020 0.000 0.750 109 D HN -0.093 8.227 8.370 0.012 0.057 0.360 110 A N 0.000 122.802 122.820 -0.030 0.000 2.254 110 A HA 0.000 4.275 4.320 -0.075 0.000 0.244 110 A CA 0.000 52.002 52.037 -0.059 0.000 0.836 110 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 110 A HN 0.000 8.131 8.150 -0.031 0.000 0.486