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 2kaw_1_A DATA FIRST_RESID 1 DATA SEQUENCE NIITVTLNME RHHFLGISIV GQSNDRGDGG IYIGSIMKGG AVAADGRIEP DATA SEQUENCE GDMLLQVNDV NFENMSNDDA VRVLREIVSQ TGPISLTVAK 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 N HA 0.000 4.743 4.740 0.004 0.000 0.220 1 N C 0.000 175.512 175.510 0.004 0.000 1.280 1 N CA 0.000 53.054 53.050 0.007 0.000 0.885 1 N CB 0.000 38.492 38.487 0.008 0.000 1.341 2 I N 5.497 126.066 120.570 -0.002 0.000 2.371 2 I HA 0.481 4.867 4.170 -0.008 -0.221 0.290 2 I C -0.193 175.919 176.117 -0.009 0.000 1.028 2 I CA -0.081 61.214 61.300 -0.008 0.000 1.345 2 I CB 0.536 38.529 38.000 -0.012 0.000 1.407 2 I HN 0.226 8.435 8.210 -0.002 0.000 0.501 3 I N 8.689 129.254 120.570 -0.010 0.000 2.498 3 I HA 0.297 4.461 4.170 -0.010 0.000 0.290 3 I C -1.472 174.636 176.117 -0.014 0.000 1.032 3 I CA -1.202 60.092 61.300 -0.010 0.000 1.073 3 I CB 3.683 41.679 38.000 -0.006 0.000 1.251 3 I HN 0.919 9.123 8.210 -0.010 0.000 0.426 4 T N 8.594 123.138 114.554 -0.016 0.000 2.758 4 T HA 0.514 5.047 4.350 -0.021 -0.196 0.285 4 T C -0.743 173.947 174.700 -0.017 0.000 0.981 4 T CA -0.659 61.430 62.100 -0.019 0.000 0.965 4 T CB 0.145 69.000 68.868 -0.023 0.000 0.927 4 T HN 0.253 8.484 8.240 -0.014 0.000 0.448 5 V N 1.489 121.393 119.914 -0.018 0.000 2.513 5 V HA 0.588 4.699 4.120 -0.016 0.000 0.299 5 V C -1.532 174.550 176.094 -0.019 0.000 1.035 5 V CA -2.675 59.614 62.300 -0.018 0.000 0.889 5 V CB 2.305 34.116 31.823 -0.021 0.000 0.988 5 V HN 0.816 8.888 8.190 -0.019 0.107 0.440 6 T N 7.462 122.006 114.554 -0.016 0.000 2.801 6 T HA 0.162 4.632 4.350 -0.014 -0.129 0.306 6 T C -0.477 174.215 174.700 -0.013 0.000 1.020 6 T CA -0.493 61.600 62.100 -0.013 0.000 0.948 6 T CB 0.269 69.132 68.868 -0.009 0.000 0.962 6 T HN 0.145 8.376 8.240 -0.014 0.000 0.465 7 L N 6.579 127.791 121.223 -0.018 0.000 2.326 7 L HA 0.137 4.453 4.340 -0.041 0.000 0.278 7 L C -0.741 176.138 176.870 0.016 0.000 1.092 7 L CA -0.873 53.950 54.840 -0.027 0.000 0.810 7 L CB 0.964 42.988 42.059 -0.058 0.000 1.153 7 L HN 0.871 8.985 8.230 -0.017 0.106 0.439 8 N N 3.181 121.925 118.700 0.074 0.000 2.406 8 N HA 0.011 4.788 4.740 0.060 0.000 0.251 8 N C -0.266 175.344 175.510 0.166 0.000 1.069 8 N CA -0.193 52.929 53.050 0.120 0.000 0.947 8 N CB 0.927 39.501 38.487 0.144 0.000 1.111 8 N HN 0.338 8.761 8.380 0.072 0.000 0.497 9 M N 5.208 124.849 119.600 0.067 0.000 2.453 9 M HA 0.197 4.832 4.480 0.083 -0.106 0.239 9 M C -0.054 176.236 176.300 -0.017 0.000 1.151 9 M CA -1.272 54.050 55.300 0.038 0.000 0.989 9 M CB -1.072 31.531 32.600 0.004 0.000 1.548 9 M HN 0.640 8.953 8.290 0.038 0.000 0.479 10 E N -0.308 119.884 120.200 -0.013 0.000 2.075 10 E HA -0.123 4.193 4.350 -0.055 0.000 0.190 10 E C 1.326 177.892 176.600 -0.056 0.000 0.969 10 E CA 1.915 58.290 56.400 -0.042 0.000 0.815 10 E CB 0.094 29.777 29.700 -0.030 0.000 0.776 10 E HN -0.684 7.775 8.360 0.015 -0.090 0.457 11 R N -2.257 118.175 120.500 -0.112 0.000 2.223 11 R HA -0.061 4.226 4.340 -0.089 0.000 0.198 11 R C 0.210 176.368 176.300 -0.235 0.000 0.984 11 R CA 0.666 56.644 56.100 -0.205 0.000 1.018 11 R CB 0.939 31.027 30.300 -0.352 0.000 0.945 11 R HN -0.175 8.456 8.270 -0.108 -0.426 0.479 12 H N -1.777 117.306 119.070 0.021 0.000 2.463 12 H HA 0.195 4.746 4.556 -0.009 0.000 0.332 12 H C -0.327 175.036 175.328 0.059 0.000 1.127 12 H CA -0.780 55.263 56.048 -0.008 0.000 1.238 12 H CB 1.642 31.334 29.762 -0.117 0.000 1.478 12 H HN -0.758 7.477 8.280 -0.075 0.000 0.499 13 H N 0.849 119.957 119.070 0.064 0.000 2.604 13 H HA 0.083 4.705 4.556 0.110 0.000 0.273 13 H C -0.872 174.593 175.328 0.229 0.000 0.971 13 H CA 0.311 56.449 56.048 0.150 0.000 1.249 13 H CB 2.048 31.940 29.762 0.217 0.000 1.449 13 H HN 0.365 8.800 8.280 0.258 0.000 0.512 14 F N -7.356 112.708 119.950 0.190 0.000 2.603 14 F HA 0.374 4.950 4.527 0.083 0.000 0.317 14 F C -1.005 174.832 175.800 0.062 0.000 1.066 14 F CA -2.804 55.257 58.000 0.103 0.000 0.941 14 F CB 1.161 40.212 39.000 0.084 0.000 1.291 14 F HN -0.570 7.674 8.300 -0.094 0.000 0.472 15 L N 1.224 122.535 121.223 0.147 0.000 2.162 15 L HA -0.020 4.308 4.340 -0.108 -0.053 0.205 15 L C 0.921 177.817 176.870 0.044 0.000 1.086 15 L CA 1.266 56.114 54.840 0.012 0.000 0.778 15 L CB -0.157 41.929 42.059 0.044 0.000 0.928 15 L HN 0.218 8.595 8.230 0.246 0.000 0.446 16 G N -3.006 105.967 108.800 0.290 0.000 2.291 16 G HA2 -0.267 3.953 3.960 0.434 0.000 0.271 16 G HA3 -0.267 3.995 3.960 0.273 -0.138 0.271 16 G C -1.381 173.604 174.900 0.141 0.000 1.099 16 G CA 0.493 45.779 45.100 0.311 0.000 0.919 16 G HN 0.054 8.585 8.290 0.403 0.000 0.496 17 I N -5.544 115.094 120.570 0.112 0.000 2.563 17 I HA 0.627 5.074 4.170 0.065 -0.237 0.281 17 I C -1.450 174.703 176.117 0.060 0.000 1.110 17 I CA -2.304 59.038 61.300 0.070 0.000 1.073 17 I CB 1.875 39.905 38.000 0.050 0.000 1.215 17 I HN -0.610 7.679 8.210 0.132 0.000 0.460 18 S N 6.055 121.785 115.700 0.051 0.000 2.465 18 S HA 0.136 4.627 4.470 0.035 0.000 0.280 18 S C 0.066 174.689 174.600 0.037 0.000 1.232 18 S CA -0.384 57.839 58.200 0.038 0.000 1.066 18 S CB 0.456 63.673 63.200 0.028 0.000 0.929 18 S HN 0.206 8.548 8.310 0.052 0.000 0.494 19 I N 5.495 126.081 120.570 0.028 0.000 2.471 19 I HA 0.179 4.509 4.170 0.040 -0.136 0.286 19 I C 0.143 176.277 176.117 0.029 0.000 1.079 19 I CA -1.301 60.015 61.300 0.026 0.000 1.398 19 I CB -1.098 36.900 38.000 -0.003 0.000 1.403 19 I HN 0.323 8.546 8.210 0.022 0.000 0.530 20 V N 8.110 128.059 119.914 0.058 0.000 2.378 20 V HA 0.239 4.380 4.120 0.034 0.000 0.288 20 V C -0.905 175.242 176.094 0.088 0.000 1.016 20 V CA -1.540 60.797 62.300 0.060 0.000 0.840 20 V CB 1.185 33.045 31.823 0.062 0.000 0.994 20 V HN 1.106 9.239 8.190 0.083 0.107 0.431 21 G N 5.283 114.114 108.800 0.050 0.000 2.339 21 G HA2 0.204 4.344 3.960 0.084 0.000 0.287 21 G HA3 0.204 4.178 3.960 0.023 0.000 0.287 21 G C -2.128 172.813 174.900 0.067 0.000 1.163 21 G CA -1.085 44.050 45.100 0.058 0.000 0.872 21 G HN 0.386 8.692 8.290 0.027 0.000 0.464 22 Q N 4.910 124.776 119.800 0.110 0.000 2.314 22 Q HA 0.099 4.458 4.340 0.032 0.000 0.257 22 Q C -0.827 175.201 176.000 0.047 0.000 0.975 22 Q CA -0.489 55.356 55.803 0.071 0.000 0.933 22 Q CB 1.397 30.195 28.738 0.100 0.000 1.195 22 Q HN 0.463 8.831 8.270 0.163 0.000 0.426 23 S N 7.267 122.980 115.700 0.022 0.000 2.525 23 S HA 0.232 4.714 4.470 0.020 0.000 0.290 23 S C -0.636 173.970 174.600 0.009 0.000 1.152 23 S CA -0.163 58.046 58.200 0.015 0.000 1.072 23 S CB 1.337 64.542 63.200 0.007 0.000 1.027 23 S HN 0.267 8.585 8.310 0.012 0.000 0.500 24 N N 2.453 121.159 118.700 0.011 0.000 3.439 24 N HA 0.112 4.854 4.740 0.003 0.000 0.313 24 N C -0.189 175.325 175.510 0.007 0.000 1.598 24 N CA -0.955 52.099 53.050 0.007 0.000 0.830 24 N CB 1.253 39.746 38.487 0.010 0.000 1.849 24 N HN -0.136 8.252 8.380 0.014 0.000 0.598 25 D N -0.239 120.164 120.400 0.006 0.000 2.117 25 D HA -0.039 4.604 4.640 0.004 0.000 0.197 25 D C 1.066 177.371 176.300 0.008 0.000 0.987 25 D CA 2.049 56.052 54.000 0.006 0.000 0.829 25 D CB 0.227 41.030 40.800 0.005 0.000 0.961 25 D HN 0.083 8.457 8.370 0.005 0.000 0.460 26 R N -1.764 118.743 120.500 0.011 0.000 2.052 26 R HA -0.107 4.240 4.340 0.010 0.000 0.224 26 R C 1.200 177.509 176.300 0.013 0.000 1.165 26 R CA 1.966 58.074 56.100 0.012 0.000 0.939 26 R CB 0.076 30.385 30.300 0.015 0.000 0.834 26 R HN 0.086 8.363 8.270 0.011 0.000 0.435 27 G N -2.416 106.395 108.800 0.017 0.000 2.624 27 G HA2 -0.168 3.802 3.960 0.017 0.000 0.190 27 G HA3 -0.168 3.801 3.960 0.014 0.000 0.190 27 G C -0.707 174.208 174.900 0.025 0.000 1.008 27 G CA -0.374 44.737 45.100 0.018 0.000 0.731 27 G HN -0.074 8.228 8.290 0.020 0.000 0.478 28 D N 1.635 122.052 120.400 0.029 0.000 2.934 28 D HA -0.032 4.629 4.640 0.034 0.000 0.237 28 D C 0.249 176.583 176.300 0.056 0.000 1.158 28 D CA -0.950 53.072 54.000 0.037 0.000 0.971 28 D CB -2.197 38.622 40.800 0.033 0.000 1.123 28 D HN 0.019 8.405 8.370 0.026 0.000 0.467 29 G N -0.441 108.399 108.800 0.067 0.000 2.494 29 G HA2 -0.150 3.874 3.960 0.108 0.000 0.216 29 G HA3 -0.150 4.102 3.960 0.099 -0.233 0.216 29 G C -0.248 174.762 174.900 0.184 0.000 1.140 29 G CA -0.056 45.110 45.100 0.111 0.000 0.801 29 G HN -0.243 7.990 8.290 0.053 0.088 0.536 30 G N -0.131 108.735 108.800 0.110 0.000 2.781 30 G HA2 -0.384 3.585 3.960 0.015 0.000 0.683 30 G HA3 -0.384 3.585 3.960 0.015 0.000 0.683 30 G C -2.124 172.821 174.900 0.075 0.000 1.390 30 G CA -0.691 44.441 45.100 0.054 0.000 0.850 30 G HN -0.689 7.736 8.290 0.073 -0.092 0.557 31 I N -3.724 116.812 120.570 -0.056 0.000 2.359 31 I HA 0.747 5.132 4.170 0.099 -0.155 0.294 31 I C -1.295 174.744 176.117 -0.130 0.000 0.987 31 I CA -1.548 59.743 61.300 -0.015 0.000 1.225 31 I CB 1.046 39.009 38.000 -0.061 0.000 1.366 31 I HN 0.231 8.378 8.210 -0.105 0.000 0.466 32 Y N 4.209 124.514 120.300 0.007 0.000 2.598 32 Y HA 0.661 5.361 4.550 0.021 -0.138 0.340 32 Y C -0.315 175.592 175.900 0.012 0.000 1.038 32 Y CA -2.322 55.786 58.100 0.013 0.000 1.100 32 Y CB 4.245 42.710 38.460 0.010 0.000 1.281 32 Y HN 0.857 9.195 8.280 0.284 0.112 0.488 33 I N 0.896 121.570 120.570 0.174 0.000 2.379 33 I HA -0.015 4.203 4.170 0.080 0.000 0.290 33 I C 0.731 176.907 176.117 0.098 0.000 1.063 33 I CA -0.818 60.544 61.300 0.104 0.000 1.351 33 I CB -1.857 36.188 38.000 0.075 0.000 1.410 33 I HN 0.593 8.817 8.210 0.198 0.104 0.505 34 G N 9.344 118.188 108.800 0.072 0.000 2.607 34 G HA2 0.023 4.012 3.960 0.050 0.000 0.215 34 G HA3 0.023 4.042 3.960 0.042 -0.034 0.215 34 G C -0.347 174.577 174.900 0.041 0.000 1.275 34 G CA 0.871 46.001 45.100 0.051 0.000 0.842 34 G HN 0.914 9.142 8.290 0.066 0.101 0.555 35 S N -0.439 115.284 115.700 0.039 0.000 2.549 35 S HA 0.294 4.785 4.470 0.034 0.000 0.280 35 S C -1.630 172.997 174.600 0.044 0.000 1.109 35 S CA -0.895 57.327 58.200 0.036 0.000 0.905 35 S CB 3.453 66.671 63.200 0.029 0.000 1.081 35 S HN -0.343 7.991 8.310 0.040 0.000 0.477 36 I N 3.033 123.629 120.570 0.043 0.000 2.336 36 I HA 0.483 4.932 4.170 0.059 -0.244 0.292 36 I C -0.049 176.109 176.117 0.068 0.000 0.991 36 I CA -1.146 60.185 61.300 0.051 0.000 1.227 36 I CB 1.231 39.252 38.000 0.034 0.000 1.366 36 I HN 0.297 8.530 8.210 0.037 0.000 0.466 37 M N 7.220 126.886 119.600 0.110 0.000 2.108 37 M HA 0.186 4.729 4.480 0.106 0.000 0.354 37 M C -0.567 175.840 176.300 0.178 0.000 1.229 37 M CA -2.468 52.924 55.300 0.154 0.000 1.081 37 M CB -0.701 32.027 32.600 0.214 0.000 1.606 37 M HN 0.622 8.835 8.290 0.124 0.151 0.467 38 K N 6.896 127.375 120.400 0.131 0.000 2.447 38 K HA -0.226 4.134 4.320 0.066 0.000 0.281 38 K C 0.883 177.582 176.600 0.165 0.000 1.031 38 K CA 1.557 57.907 56.287 0.106 0.000 1.019 38 K CB -0.018 32.528 32.500 0.076 0.000 0.918 38 K HN 0.627 8.940 8.250 0.106 0.000 0.476 39 G N 3.768 112.613 108.800 0.075 0.000 2.211 39 G HA2 -0.233 3.744 3.960 0.029 0.000 0.201 39 G HA3 -0.233 3.855 3.960 0.214 0.000 0.201 39 G C -0.890 173.776 174.900 -0.389 0.000 0.997 39 G CA -0.507 44.611 45.100 0.031 0.000 0.652 39 G HN 0.251 8.554 8.290 0.023 0.000 0.500 40 G N -0.906 107.644 108.800 -0.416 0.000 2.502 40 G HA2 0.374 3.583 3.960 -1.466 0.000 0.305 40 G HA3 0.374 4.160 3.960 -0.405 -0.068 0.305 40 G C -0.707 173.870 174.900 -0.539 0.000 1.190 40 G CA -1.542 43.129 45.100 -0.716 0.000 0.933 40 G HN -0.671 7.489 8.290 -0.112 0.063 0.503 41 A N 1.129 123.582 122.820 -0.612 0.000 1.972 41 A HA -0.186 2.994 4.320 -1.900 0.000 0.219 41 A C 2.051 179.356 177.584 -0.464 0.000 1.169 41 A CA 2.486 54.011 52.037 -0.853 0.000 0.635 41 A CB 0.029 18.745 19.000 -0.473 0.000 0.810 41 A HN 0.259 8.008 8.150 -0.484 0.110 0.446 42 V N -1.226 118.536 119.914 -0.253 0.000 2.427 42 V HA -0.366 3.678 4.120 -0.127 0.000 0.248 42 V C 1.336 177.360 176.094 -0.117 0.000 1.051 42 V CA 3.063 65.281 62.300 -0.137 0.000 1.048 42 V CB -0.810 30.975 31.823 -0.063 0.000 0.666 42 V HN -0.137 7.899 8.190 -0.225 0.018 0.456 43 A N -3.417 119.329 122.820 -0.123 0.000 2.121 43 A HA -0.253 4.043 4.320 -0.040 0.000 0.218 43 A C 0.353 177.892 177.584 -0.074 0.000 1.154 43 A CA 1.597 53.592 52.037 -0.071 0.000 0.679 43 A CB -0.526 18.448 19.000 -0.043 0.000 0.795 43 A HN -0.006 7.966 8.150 -0.155 0.085 0.458 44 A N -3.527 119.211 122.820 -0.138 0.000 2.178 44 A HA 0.026 4.335 4.320 -0.018 0.000 0.211 44 A C 0.105 177.656 177.584 -0.054 0.000 1.157 44 A CA 1.200 53.190 52.037 -0.078 0.000 0.780 44 A CB 0.229 19.170 19.000 -0.099 0.000 0.828 44 A HN -0.444 7.384 8.150 -0.235 0.181 0.476 45 D N -2.014 118.342 120.400 -0.074 0.000 2.628 45 D HA 0.013 4.635 4.640 -0.031 0.000 0.258 45 D C 1.407 177.691 176.300 -0.026 0.000 1.165 45 D CA 0.619 54.592 54.000 -0.045 0.000 0.991 45 D CB 1.232 42.000 40.800 -0.053 0.000 1.104 45 D HN -0.374 7.749 8.370 -0.101 0.186 0.438 46 G N -1.581 107.204 108.800 -0.026 0.000 2.278 46 G HA2 -0.319 3.635 3.960 -0.011 0.000 0.210 46 G HA3 -0.319 3.636 3.960 -0.009 0.000 0.210 46 G C 0.399 175.295 174.900 -0.007 0.000 1.000 46 G CA -0.101 44.991 45.100 -0.012 0.000 0.635 46 G HN -0.374 7.896 8.290 -0.035 0.000 0.495 47 R N -0.229 120.266 120.500 -0.009 0.000 2.115 47 R HA -0.227 4.112 4.340 -0.001 0.000 0.230 47 R C -0.042 176.258 176.300 -0.000 0.000 1.111 47 R CA 2.359 58.457 56.100 -0.004 0.000 0.976 47 R CB 0.545 30.842 30.300 -0.006 0.000 0.870 47 R HN -0.150 8.382 8.270 -0.014 -0.271 0.445 48 I N -2.477 118.091 120.570 -0.003 0.000 2.428 48 I HA 0.323 4.724 4.170 0.009 -0.225 0.289 48 I C -0.952 175.172 176.117 0.011 0.000 1.019 48 I CA -0.290 61.012 61.300 0.005 0.000 1.351 48 I CB 0.525 38.525 38.000 0.000 0.000 1.412 48 I HN -0.356 7.832 8.210 -0.011 0.016 0.513 49 E N 5.261 125.474 120.200 0.022 0.000 2.429 49 E HA 0.479 4.842 4.350 0.022 0.000 0.276 49 E C -2.841 173.783 176.600 0.040 0.000 0.953 49 E CA -3.651 52.765 56.400 0.026 0.000 0.787 49 E CB 1.119 30.833 29.700 0.023 0.000 1.307 49 E HN 0.687 9.502 8.360 0.027 -0.439 0.458 50 P HA -0.338 4.265 4.420 0.055 -0.150 0.260 50 P C -0.233 177.102 177.300 0.059 0.000 1.185 50 P CA 0.828 63.956 63.100 0.047 0.000 0.763 50 P CB -0.841 30.879 31.700 0.032 0.000 0.776 51 G N 6.477 115.335 108.800 0.097 0.000 2.211 51 G HA2 -0.305 3.724 3.960 0.114 0.000 0.201 51 G HA3 -0.305 3.703 3.960 0.080 0.000 0.201 51 G C -0.149 174.899 174.900 0.247 0.000 0.997 51 G CA -0.438 44.740 45.100 0.131 0.000 0.652 51 G HN 0.595 8.848 8.290 0.111 0.104 0.500 52 D N 1.551 122.053 120.400 0.168 0.000 2.382 52 D HA 0.053 4.766 4.640 0.122 0.000 0.245 52 D C -1.180 175.161 176.300 0.067 0.000 1.120 52 D CA 0.705 54.776 54.000 0.118 0.000 0.890 52 D CB 0.626 41.458 40.800 0.053 0.000 1.201 52 D HN -0.369 8.014 8.370 0.120 0.058 0.433 53 M N 2.577 122.121 119.600 -0.094 0.000 2.209 53 M HA 0.315 4.495 4.480 -0.721 -0.133 0.355 53 M C -1.479 174.686 176.300 -0.225 0.000 1.171 53 M CA -0.334 54.691 55.300 -0.460 0.000 1.069 53 M CB 2.687 34.889 32.600 -0.662 0.000 1.622 53 M HN -0.275 7.999 8.290 -0.026 0.000 0.459 54 L N 5.129 126.237 121.223 -0.191 0.000 2.281 54 L HA 0.021 4.343 4.340 -0.030 0.000 0.285 54 L C -1.048 175.817 176.870 -0.009 0.000 1.074 54 L CA 0.363 55.178 54.840 -0.041 0.000 0.817 54 L CB -0.276 41.813 42.059 0.049 0.000 1.168 54 L HN 0.293 8.360 8.230 -0.273 0.000 0.434 55 L N 2.971 124.184 121.223 -0.017 0.000 2.379 55 L HA 0.202 4.539 4.340 -0.005 0.000 0.190 55 L C -0.171 176.657 176.870 -0.071 0.000 1.111 55 L CA 0.922 55.747 54.840 -0.026 0.000 0.820 55 L CB 1.158 43.190 42.059 -0.046 0.000 1.046 55 L HN 0.636 8.850 8.230 -0.028 0.000 0.485 56 Q N -1.413 118.321 119.800 -0.109 0.000 2.340 56 Q HA 0.721 5.027 4.340 -0.339 -0.170 0.268 56 Q C -1.924 173.962 176.000 -0.189 0.000 1.031 56 Q CA -1.298 54.382 55.803 -0.206 0.000 0.804 56 Q CB 3.453 32.103 28.738 -0.146 0.000 1.286 56 Q HN -0.664 7.562 8.270 -0.074 0.000 0.448 57 V N 6.183 125.913 119.914 -0.307 0.000 2.357 57 V HA 0.563 4.826 4.120 -0.085 -0.194 0.281 57 V C -0.662 175.340 176.094 -0.154 0.000 1.015 57 V CA -1.891 60.311 62.300 -0.164 0.000 0.827 57 V CB 0.466 32.267 31.823 -0.037 0.000 1.018 57 V HN 0.716 8.597 8.190 -0.516 0.000 0.432 58 N N 8.863 127.506 118.700 -0.096 0.000 2.681 58 N HA -0.407 4.299 4.740 -0.057 0.000 0.259 58 N C -0.501 174.951 175.510 -0.097 0.000 1.066 58 N CA 1.793 54.799 53.050 -0.073 0.000 0.717 58 N CB -0.630 37.831 38.487 -0.043 0.000 0.885 58 N HN 0.693 9.025 8.380 -0.079 0.000 0.547 59 D N -8.103 112.232 120.400 -0.108 0.000 2.593 59 D HA -0.429 4.351 4.640 -0.094 -0.197 0.176 59 D C 0.253 176.459 176.300 -0.157 0.000 1.580 59 D CA 2.864 56.800 54.000 -0.107 0.000 1.831 59 D CB -0.411 40.345 40.800 -0.074 0.000 1.384 59 D HN 0.399 8.708 8.370 -0.102 0.000 0.479 60 V N -1.211 118.573 119.914 -0.218 0.000 2.740 60 V HA -0.002 3.992 4.120 -0.210 0.000 0.303 60 V C -1.517 174.281 176.094 -0.494 0.000 1.054 60 V CA 0.612 62.721 62.300 -0.318 0.000 1.106 60 V CB 0.855 32.468 31.823 -0.350 0.000 0.957 60 V HN -0.496 7.465 8.190 -0.194 0.113 0.486 61 N N 4.057 122.525 118.700 -0.387 0.000 2.400 61 N HA 0.080 4.726 4.740 -0.364 -0.124 0.288 61 N C -0.500 174.865 175.510 -0.240 0.000 1.024 61 N CA -0.634 52.226 53.050 -0.317 0.000 0.894 61 N CB 1.850 40.257 38.487 -0.133 0.000 1.173 61 N HN 0.065 8.291 8.380 -0.257 0.000 0.487 62 F N 3.512 123.445 119.950 -0.028 0.000 2.682 62 F HA 0.185 4.700 4.527 -0.021 0.000 0.308 62 F C 1.108 176.889 175.800 -0.032 0.000 1.093 62 F CA -1.872 56.111 58.000 -0.029 0.000 1.244 62 F CB 0.562 39.540 39.000 -0.035 0.000 1.052 62 F HN 0.916 9.126 8.300 -0.150 0.000 0.573 63 E N 1.062 121.326 120.200 0.106 0.000 2.153 63 E HA -0.272 4.107 4.350 0.047 0.000 0.194 63 E C 0.364 176.995 176.600 0.052 0.000 0.988 63 E CA 3.328 59.760 56.400 0.053 0.000 0.811 63 E CB -0.113 29.595 29.700 0.013 0.000 0.746 63 E HN -0.545 8.090 8.360 0.050 -0.245 0.466 64 N N -3.508 115.227 118.700 0.059 0.000 2.401 64 N HA 0.104 4.868 4.740 0.040 0.000 0.264 64 N C -1.555 173.992 175.510 0.062 0.000 1.238 64 N CA -0.013 53.065 53.050 0.047 0.000 0.889 64 N CB -0.024 38.481 38.487 0.030 0.000 1.196 64 N HN -0.313 8.085 8.380 0.065 0.021 0.511 65 M N -1.352 118.301 119.600 0.089 0.000 2.716 65 M HA 0.251 4.771 4.480 0.067 0.000 0.307 65 M C -1.492 174.832 176.300 0.040 0.000 1.223 65 M CA -1.267 54.085 55.300 0.086 0.000 0.871 65 M CB 3.942 36.646 32.600 0.173 0.000 1.739 65 M HN -0.741 7.448 8.290 0.103 0.162 0.475 66 S N 0.467 116.175 115.700 0.014 0.000 2.576 66 S HA -0.052 4.419 4.470 0.002 0.000 0.276 66 S C 0.948 175.521 174.600 -0.046 0.000 1.339 66 S CA -0.153 58.041 58.200 -0.009 0.000 1.039 66 S CB 1.115 64.309 63.200 -0.010 0.000 0.902 66 S HN 0.220 8.542 8.310 0.019 0.000 0.516 67 N N 4.452 123.129 118.700 -0.038 0.000 2.036 67 N HA -0.424 4.271 4.740 -0.076 0.000 0.195 67 N C 1.660 177.110 175.510 -0.100 0.000 1.037 67 N CA 3.615 56.628 53.050 -0.061 0.000 0.855 67 N CB -0.589 37.885 38.487 -0.021 0.000 1.033 67 N HN 0.802 9.173 8.380 -0.017 0.000 0.423 68 D N -1.616 118.742 120.400 -0.070 0.000 2.117 68 D HA -0.172 4.423 4.640 -0.076 0.000 0.197 68 D C 2.107 178.345 176.300 -0.103 0.000 0.987 68 D CA 3.512 57.468 54.000 -0.074 0.000 0.829 68 D CB -0.294 40.480 40.800 -0.044 0.000 0.961 68 D HN 0.201 8.543 8.370 -0.047 0.000 0.460 69 D N -1.224 119.121 120.400 -0.093 0.000 2.144 69 D HA -0.201 4.400 4.640 -0.066 0.000 0.199 69 D C 1.596 177.776 176.300 -0.201 0.000 0.984 69 D CA 2.783 56.729 54.000 -0.090 0.000 0.834 69 D CB -0.228 40.551 40.800 -0.035 0.000 0.955 69 D HN -0.052 8.204 8.370 -0.070 0.072 0.465 70 A N -0.234 122.373 122.820 -0.355 0.000 1.902 70 A HA -0.241 3.295 4.320 -1.307 0.000 0.217 70 A C 1.895 178.946 177.584 -0.890 0.000 1.181 70 A CA 3.113 54.573 52.037 -0.961 0.000 0.623 70 A CB -0.322 18.172 19.000 -0.844 0.000 0.818 70 A HN 0.251 8.052 8.150 -0.246 0.201 0.443 71 V N -1.846 117.808 119.914 -0.432 0.000 2.515 71 V HA -0.592 3.368 4.120 -0.268 0.000 0.250 71 V C 2.192 178.188 176.094 -0.163 0.000 1.058 71 V CA 4.103 66.251 62.300 -0.254 0.000 1.064 71 V CB -0.473 31.264 31.823 -0.144 0.000 0.675 71 V HN -0.546 7.445 8.190 -0.332 0.000 0.461 72 R N -0.090 120.326 120.500 -0.140 0.000 2.080 72 R HA -0.395 3.918 4.340 -0.044 0.000 0.236 72 R C 2.710 178.995 176.300 -0.025 0.000 1.137 72 R CA 3.842 59.904 56.100 -0.063 0.000 0.943 72 R CB -0.168 30.105 30.300 -0.044 0.000 0.846 72 R HN -0.281 7.784 8.270 -0.168 0.105 0.431 73 V N -0.848 119.059 119.914 -0.012 0.000 2.427 73 V HA -0.397 3.783 4.120 0.099 0.000 0.248 73 V C 1.924 178.120 176.094 0.170 0.000 1.051 73 V CA 4.227 66.601 62.300 0.124 0.000 1.048 73 V CB -0.132 31.884 31.823 0.321 0.000 0.666 73 V HN -0.165 7.978 8.190 -0.079 0.000 0.456 74 L N 0.512 121.796 121.223 0.102 0.000 2.042 74 L HA -0.381 4.142 4.340 0.305 0.000 0.210 74 L C 1.162 178.079 176.870 0.078 0.000 1.076 74 L CA 3.530 58.456 54.840 0.143 0.000 0.749 74 L CB -0.400 41.662 42.059 0.005 0.000 0.893 74 L HN 0.102 8.196 8.230 -0.120 0.065 0.432 75 R N -1.798 118.718 120.500 0.028 0.000 2.096 75 R HA -0.424 3.935 4.340 0.031 0.000 0.235 75 R C 2.183 178.505 176.300 0.038 0.000 1.127 75 R CA 4.467 60.583 56.100 0.026 0.000 0.968 75 R CB -0.473 29.831 30.300 0.007 0.000 0.861 75 R HN 0.142 8.305 8.270 -0.006 0.104 0.440 76 E N -2.157 118.071 120.200 0.045 0.000 2.150 76 E HA -0.190 4.179 4.350 0.033 0.000 0.193 76 E C 1.481 178.109 176.600 0.046 0.000 0.985 76 E CA 2.339 58.765 56.400 0.043 0.000 0.814 76 E CB -0.906 28.822 29.700 0.047 0.000 0.752 76 E HN -0.411 7.867 8.360 0.050 0.111 0.466 77 I N -1.934 118.674 120.570 0.063 0.000 2.333 77 I HA -0.365 3.829 4.170 0.040 0.000 0.246 77 I C 1.831 177.976 176.117 0.046 0.000 1.106 77 I CA 3.122 64.454 61.300 0.054 0.000 1.411 77 I CB 0.234 38.277 38.000 0.071 0.000 1.082 77 I HN -0.846 7.296 8.210 0.083 0.118 0.420 78 V N -0.595 119.352 119.914 0.055 0.000 2.594 78 V HA -0.303 3.848 4.120 0.051 0.000 0.253 78 V C 0.857 176.978 176.094 0.045 0.000 1.069 78 V CA 2.721 65.052 62.300 0.053 0.000 1.082 78 V CB -0.754 31.105 31.823 0.060 0.000 0.680 78 V HN 0.381 8.503 8.190 0.064 0.107 0.469 79 S N -3.472 112.251 115.700 0.038 0.000 2.618 79 S HA 0.103 4.594 4.470 0.034 0.000 0.242 79 S C -0.419 174.193 174.600 0.021 0.000 0.972 79 S CA 0.113 58.332 58.200 0.031 0.000 1.004 79 S CB 0.105 63.322 63.200 0.028 0.000 0.778 79 S HN -0.438 7.869 8.310 0.039 0.026 0.459 80 Q N 0.119 119.930 119.800 0.018 0.000 2.814 80 Q HA 0.263 4.608 4.340 0.008 0.000 0.283 80 Q C -1.060 174.940 176.000 -0.001 0.000 1.071 80 Q CA -1.361 54.447 55.803 0.010 0.000 0.849 80 Q CB 2.760 31.506 28.738 0.013 0.000 1.437 80 Q HN -0.526 7.657 8.270 0.023 0.100 0.492 81 T N 0.747 115.297 114.554 -0.005 0.000 2.859 81 T HA 0.240 4.576 4.350 -0.023 0.000 0.281 81 T C 0.187 174.881 174.700 -0.010 0.000 1.005 81 T CA -0.457 61.634 62.100 -0.014 0.000 1.025 81 T CB 0.708 69.566 68.868 -0.017 0.000 0.977 81 T HN 0.107 8.346 8.240 -0.002 0.000 0.458 82 G N 4.306 113.099 108.800 -0.012 0.000 2.357 82 G HA2 -0.100 3.855 3.960 -0.009 0.000 0.643 82 G HA3 -0.100 3.856 3.960 -0.006 0.000 0.643 82 G C -3.305 171.592 174.900 -0.004 0.000 1.358 82 G CA -0.720 44.375 45.100 -0.008 0.000 0.986 82 G HN 0.010 8.289 8.290 -0.018 0.000 0.620 83 P HA 0.024 4.564 4.420 0.005 -0.117 0.276 83 P C -1.311 175.988 177.300 -0.002 0.000 1.235 83 P CA -0.312 62.788 63.100 0.000 0.000 0.772 83 P CB 0.622 32.321 31.700 -0.002 0.000 0.871 84 I N 6.785 127.356 120.570 0.001 0.000 2.312 84 I HA 0.086 4.478 4.170 -0.001 -0.222 0.290 84 I C -0.752 175.361 176.117 -0.007 0.000 1.008 84 I CA -0.803 60.497 61.300 0.000 0.000 1.226 84 I CB 1.312 39.317 38.000 0.009 0.000 1.371 84 I HN -0.074 8.138 8.210 0.003 0.000 0.468 85 S N 8.594 124.286 115.700 -0.013 0.000 2.422 85 S HA 0.721 5.420 4.470 -0.017 -0.240 0.308 85 S C -1.087 173.499 174.600 -0.022 0.000 1.097 85 S CA -0.459 57.729 58.200 -0.020 0.000 1.099 85 S CB 0.965 64.150 63.200 -0.026 0.000 0.976 85 S HN 0.522 9.147 8.310 -0.015 -0.324 0.471 86 L N 7.169 128.382 121.223 -0.017 0.000 2.287 86 L HA 0.362 4.696 4.340 -0.011 0.000 0.287 86 L C -0.612 176.246 176.870 -0.020 0.000 1.022 86 L CA -0.944 53.889 54.840 -0.012 0.000 0.814 86 L CB 1.585 43.645 42.059 0.001 0.000 1.217 86 L HN 0.996 9.216 8.230 -0.017 0.000 0.420 87 T N 7.237 121.773 114.554 -0.029 0.000 2.832 87 T HA 0.376 4.878 4.350 -0.027 -0.168 0.313 87 T C -0.401 174.282 174.700 -0.028 0.000 1.035 87 T CA -0.164 61.917 62.100 -0.033 0.000 0.950 87 T CB -0.815 68.025 68.868 -0.048 0.000 0.984 87 T HN 0.905 9.124 8.240 -0.035 0.000 0.486 88 V N 1.504 121.404 119.914 -0.022 0.000 2.713 88 V HA 1.047 5.362 4.120 -0.036 -0.217 0.307 88 V C -2.183 173.898 176.094 -0.023 0.000 1.052 88 V CA -3.933 58.353 62.300 -0.024 0.000 0.967 88 V CB 2.540 34.356 31.823 -0.011 0.000 1.019 88 V HN 0.865 9.044 8.190 -0.018 0.000 0.459 89 A N 2.958 125.759 122.820 -0.032 0.000 2.273 89 A HA 0.419 4.734 4.320 -0.009 0.000 0.320 89 A C -1.186 176.406 177.584 0.014 0.000 1.358 89 A CA -1.433 50.595 52.037 -0.016 0.000 0.910 89 A CB 0.354 19.336 19.000 -0.031 0.000 1.159 89 A HN 0.859 8.860 8.150 -0.055 0.117 0.526 90 K N 0.000 120.413 120.400 0.021 0.000 2.780 90 K HA 0.000 4.352 4.320 0.054 0.000 0.191 90 K CA 0.000 56.309 56.287 0.036 0.000 0.838 90 K CB 0.000 32.515 32.500 0.026 0.000 1.064 90 K HN 0.000 8.149 8.250 0.012 0.108 0.543