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 1wcr_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEELEEVVMG LIINSGQARS LAYAALKQAK QGDFAAAKAM MDQSRMALNE DATA SEQUENCE AHLVQTKLIE GDAGEGKMKV SLVLVHAQLH LMTSMLAREL ITELIELHEK DATA SEQUENCE LKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 E N -0.228 119.973 120.200 0.002 0.000 2.124 2 E HA -0.547 3.803 4.350 0.000 0.000 0.244 2 E C 1.869 178.472 176.600 0.004 0.000 1.019 2 E CA 4.559 60.961 56.400 0.002 0.000 0.941 2 E CB -0.307 29.394 29.700 0.002 0.000 0.851 2 E HN 0.532 8.893 8.360 0.001 0.000 0.537 3 E N -0.980 119.223 120.200 0.006 0.000 2.017 3 E HA -0.295 4.059 4.350 0.007 0.000 0.193 3 E C 2.487 179.094 176.600 0.011 0.000 0.997 3 E CA 3.382 59.787 56.400 0.008 0.000 0.804 3 E CB -0.458 29.247 29.700 0.009 0.000 0.757 3 E HN 0.053 8.417 8.360 0.005 0.000 0.448 4 L N -1.613 119.618 121.223 0.013 0.000 2.064 4 L HA -0.418 3.935 4.340 0.022 0.000 0.216 4 L C 2.426 179.307 176.870 0.020 0.000 1.077 4 L CA 2.871 57.722 54.840 0.019 0.000 0.766 4 L CB -0.758 41.312 42.059 0.018 0.000 0.890 4 L HN -0.097 8.140 8.230 0.012 0.000 0.435 5 E N -0.940 119.268 120.200 0.012 0.000 2.047 5 E HA -0.366 3.990 4.350 0.010 0.000 0.191 5 E C 2.248 178.853 176.600 0.008 0.000 0.987 5 E CA 3.223 59.628 56.400 0.008 0.000 0.799 5 E CB -0.157 29.543 29.700 -0.001 0.000 0.752 5 E HN 0.727 8.952 8.360 0.009 0.140 0.449 6 E N -0.299 119.905 120.200 0.007 0.000 2.150 6 E HA -0.273 4.078 4.350 0.002 0.000 0.193 6 E C 2.510 179.116 176.600 0.010 0.000 0.985 6 E CA 2.850 59.253 56.400 0.005 0.000 0.814 6 E CB 0.024 29.726 29.700 0.003 0.000 0.752 6 E HN -0.496 7.800 8.360 0.006 0.068 0.466 7 V N 0.644 120.567 119.914 0.015 0.000 2.343 7 V HA -0.390 3.740 4.120 0.016 0.000 0.247 7 V C 1.998 178.109 176.094 0.027 0.000 1.051 7 V CA 4.248 66.560 62.300 0.020 0.000 1.036 7 V CB -0.568 31.269 31.823 0.023 0.000 0.654 7 V HN 0.852 8.832 8.190 0.015 0.219 0.451 8 V N 0.497 120.433 119.914 0.037 0.000 2.343 8 V HA -0.499 3.663 4.120 0.069 0.000 0.247 8 V C 1.793 177.911 176.094 0.040 0.000 1.051 8 V CA 3.813 66.148 62.300 0.060 0.000 1.036 8 V CB -0.852 31.021 31.823 0.083 0.000 0.654 8 V HN -0.227 7.983 8.190 0.033 0.000 0.451 9 M N 0.057 119.669 119.600 0.020 0.000 2.108 9 M HA -0.417 4.058 4.480 -0.008 0.000 0.261 9 M C 1.966 178.259 176.300 -0.013 0.000 1.066 9 M CA 4.159 59.458 55.300 -0.002 0.000 1.107 9 M CB -0.453 32.144 32.600 -0.006 0.000 1.356 9 M HN -0.368 7.934 8.290 0.019 0.000 0.406 10 G N -1.231 107.568 108.800 -0.002 0.000 2.418 10 G HA2 -0.361 3.601 3.960 0.003 0.000 0.217 10 G HA3 -0.361 3.594 3.960 -0.008 0.000 0.217 10 G C 0.919 175.817 174.900 -0.004 0.000 1.158 10 G CA 2.077 47.175 45.100 -0.003 0.000 0.771 10 G HN -0.302 7.910 8.290 0.005 0.081 0.545 11 L N 1.883 123.110 121.223 0.007 0.000 2.046 11 L HA -0.401 3.949 4.340 0.016 0.000 0.208 11 L C 2.309 179.168 176.870 -0.019 0.000 1.077 11 L CA 3.268 58.115 54.840 0.012 0.000 0.747 11 L CB -0.195 41.886 42.059 0.036 0.000 0.896 11 L HN 0.062 8.224 8.230 0.015 0.077 0.432 12 I N -0.346 120.188 120.570 -0.059 0.000 2.226 12 I HA -0.481 3.538 4.170 -0.251 0.000 0.245 12 I C 2.527 178.556 176.117 -0.146 0.000 1.100 12 I CA 4.454 65.637 61.300 -0.196 0.000 1.374 12 I CB 0.001 37.837 38.000 -0.274 0.000 1.057 12 I HN 0.504 8.584 8.210 -0.030 0.112 0.413 13 I N -0.513 120.006 120.570 -0.085 0.000 2.226 13 I HA -0.638 3.490 4.170 -0.070 0.000 0.245 13 I C 1.783 177.878 176.117 -0.037 0.000 1.100 13 I CA 4.636 65.901 61.300 -0.058 0.000 1.374 13 I CB -0.435 37.543 38.000 -0.037 0.000 1.057 13 I HN 0.354 8.524 8.210 -0.067 0.000 0.413 14 N N -0.014 118.672 118.700 -0.023 0.000 2.084 14 N HA -0.327 4.411 4.740 -0.003 0.000 0.190 14 N C 2.274 177.784 175.510 -0.001 0.000 1.030 14 N CA 3.174 56.221 53.050 -0.005 0.000 0.849 14 N CB -0.275 38.216 38.487 0.007 0.000 1.012 14 N HN 0.255 8.507 8.380 -0.023 0.114 0.423 15 S N 0.290 115.987 115.700 -0.005 0.000 2.368 15 S HA -0.325 4.159 4.470 0.023 0.000 0.225 15 S C 2.028 176.632 174.600 0.006 0.000 1.030 15 S CA 3.521 61.728 58.200 0.011 0.000 0.999 15 S CB -0.193 63.024 63.200 0.029 0.000 0.844 15 S HN 0.479 8.664 8.310 -0.015 0.116 0.459 16 G N 0.955 109.740 108.800 -0.025 0.000 2.418 16 G HA2 -0.292 3.638 3.960 -0.051 0.000 0.217 16 G HA3 -0.292 3.656 3.960 -0.021 0.000 0.217 16 G C 1.307 176.196 174.900 -0.019 0.000 1.158 16 G CA 1.841 46.923 45.100 -0.030 0.000 0.771 16 G HN 0.187 8.378 8.290 -0.050 0.068 0.545 17 Q N 2.157 121.949 119.800 -0.013 0.000 2.124 17 Q HA -0.392 3.943 4.340 -0.008 0.000 0.202 17 Q C 2.366 178.376 176.000 0.016 0.000 0.977 17 Q CA 3.250 59.051 55.803 -0.002 0.000 0.850 17 Q CB -0.115 28.622 28.738 -0.001 0.000 0.901 17 Q HN 0.281 8.362 8.270 -0.018 0.179 0.429 18 A N 0.680 123.514 122.820 0.023 0.000 1.865 18 A HA -0.342 4.001 4.320 0.038 0.000 0.217 18 A C 1.785 179.408 177.584 0.065 0.000 1.191 18 A CA 3.298 55.359 52.037 0.040 0.000 0.623 18 A CB -0.759 18.265 19.000 0.039 0.000 0.826 18 A HN 0.522 8.595 8.150 0.016 0.087 0.444 19 R N -1.873 118.668 120.500 0.069 0.000 2.073 19 R HA -0.406 4.046 4.340 0.187 0.000 0.234 19 R C 2.029 178.419 176.300 0.150 0.000 1.134 19 R CA 3.544 59.722 56.100 0.130 0.000 0.952 19 R CB -0.060 30.283 30.300 0.073 0.000 0.850 19 R HN -0.048 8.249 8.270 0.046 0.000 0.433 20 S N -0.067 115.657 115.700 0.040 0.000 2.365 20 S HA -0.281 4.173 4.470 -0.027 0.000 0.225 20 S C 2.289 176.939 174.600 0.083 0.000 1.039 20 S CA 4.037 62.250 58.200 0.022 0.000 1.033 20 S CB -0.394 62.798 63.200 -0.012 0.000 0.887 20 S HN -0.086 8.231 8.310 0.011 0.000 0.447 21 L N -0.003 121.261 121.223 0.068 0.000 2.046 21 L HA -0.389 3.979 4.340 0.048 0.000 0.208 21 L C 1.867 178.786 176.870 0.081 0.000 1.077 21 L CA 3.332 58.209 54.840 0.061 0.000 0.747 21 L CB -0.428 41.656 42.059 0.042 0.000 0.896 21 L HN 0.289 8.551 8.230 0.054 0.000 0.432 22 A N -0.378 122.509 122.820 0.111 0.000 1.865 22 A HA -0.376 3.971 4.320 0.046 0.000 0.217 22 A C 1.855 179.490 177.584 0.084 0.000 1.191 22 A CA 3.215 55.306 52.037 0.091 0.000 0.623 22 A CB -0.823 18.240 19.000 0.105 0.000 0.826 22 A HN 0.186 8.334 8.150 0.119 0.074 0.444 23 Y N -1.361 118.935 120.300 -0.006 0.000 2.165 23 Y HA -0.472 4.071 4.550 -0.012 0.000 0.286 23 Y C 2.195 178.081 175.900 -0.024 0.000 1.155 23 Y CA 3.617 61.710 58.100 -0.012 0.000 1.164 23 Y CB -0.637 37.818 38.460 -0.008 0.000 0.978 23 Y HN 0.308 8.888 8.280 0.498 0.000 0.513 24 A N -1.469 121.436 122.820 0.141 0.000 1.933 24 A HA -0.428 3.925 4.320 0.054 0.000 0.218 24 A C 1.765 179.354 177.584 0.010 0.000 1.175 24 A CA 2.893 54.965 52.037 0.058 0.000 0.628 24 A CB -1.221 17.805 19.000 0.044 0.000 0.814 24 A HN 0.080 8.256 8.150 0.169 0.075 0.444 25 A N -0.547 122.277 122.820 0.008 0.000 1.908 25 A HA -0.339 3.971 4.320 -0.017 0.000 0.218 25 A C 1.715 179.261 177.584 -0.063 0.000 1.181 25 A CA 2.924 54.950 52.037 -0.019 0.000 0.627 25 A CB -0.600 18.397 19.000 -0.005 0.000 0.818 25 A HN 0.157 8.128 8.150 0.033 0.199 0.445 26 L N -1.014 120.155 121.223 -0.090 0.000 2.046 26 L HA -0.362 3.864 4.340 -0.191 0.000 0.208 26 L C 1.466 178.224 176.870 -0.187 0.000 1.077 26 L CA 3.067 57.805 54.840 -0.171 0.000 0.747 26 L CB -0.533 41.401 42.059 -0.208 0.000 0.896 26 L HN -0.114 7.997 8.230 -0.069 0.077 0.432 27 K N -1.336 119.000 120.400 -0.106 0.000 2.063 27 K HA -0.479 3.782 4.320 -0.099 0.000 0.208 27 K C 2.327 178.857 176.600 -0.117 0.000 1.048 27 K CA 3.327 59.561 56.287 -0.089 0.000 0.928 27 K CB -0.324 32.158 32.500 -0.030 0.000 0.713 27 K HN -0.106 8.039 8.250 -0.062 0.068 0.442 28 Q N -2.271 117.464 119.800 -0.108 0.000 2.096 28 Q HA -0.301 3.972 4.340 -0.110 0.000 0.204 28 Q C 2.438 178.313 176.000 -0.208 0.000 0.982 28 Q CA 2.926 58.654 55.803 -0.125 0.000 0.850 28 Q CB -0.437 28.247 28.738 -0.090 0.000 0.901 28 Q HN -0.300 7.829 8.270 -0.084 0.091 0.422 29 A N 0.188 122.867 122.820 -0.235 0.000 1.902 29 A HA -0.333 3.718 4.320 -0.447 0.000 0.217 29 A C 2.432 179.807 177.584 -0.348 0.000 1.181 29 A CA 3.132 54.970 52.037 -0.332 0.000 0.623 29 A CB -0.709 18.125 19.000 -0.277 0.000 0.818 29 A HN -0.224 7.716 8.150 -0.192 0.095 0.443 30 K N -1.885 118.338 120.400 -0.295 0.000 2.147 30 K HA -0.283 3.961 4.320 -0.127 0.000 0.205 30 K C 1.664 178.180 176.600 -0.139 0.000 1.049 30 K CA 2.364 58.544 56.287 -0.180 0.000 0.936 30 K CB -0.106 32.316 32.500 -0.130 0.000 0.722 30 K HN -0.345 7.645 8.250 -0.298 0.081 0.446 31 Q N -4.354 115.348 119.800 -0.164 0.000 2.444 31 Q HA -0.023 4.258 4.340 -0.099 0.000 0.206 31 Q C 0.551 176.436 176.000 -0.192 0.000 0.948 31 Q CA -0.289 55.431 55.803 -0.138 0.000 0.946 31 Q CB 0.259 28.928 28.738 -0.114 0.000 1.027 31 Q HN -0.707 7.318 8.270 -0.183 0.135 0.513 32 G N -0.549 108.058 108.800 -0.321 0.000 2.136 32 G HA2 -0.264 3.521 3.960 -0.291 0.000 0.242 32 G HA3 -0.264 3.499 3.960 -0.701 -0.224 0.242 32 G C -0.353 174.184 174.900 -0.605 0.000 0.989 32 G CA 0.045 44.852 45.100 -0.488 0.000 0.682 32 G HN -0.114 7.745 8.290 -0.335 0.231 0.522 33 D N 1.724 121.828 120.400 -0.493 0.000 2.518 33 D HA 0.330 4.828 4.640 -0.236 0.000 0.230 33 D C -0.260 175.861 176.300 -0.298 0.000 1.138 33 D CA -2.089 51.723 54.000 -0.313 0.000 0.964 33 D CB -1.370 39.331 40.800 -0.165 0.000 1.011 33 D HN -0.086 7.995 8.370 -0.423 0.034 0.517 34 F N 2.247 122.193 119.950 -0.007 0.000 2.234 34 F HA -0.436 4.085 4.527 -0.011 0.000 0.299 34 F C 1.728 177.524 175.800 -0.006 0.000 1.087 34 F CA 3.528 61.525 58.000 -0.005 0.000 1.340 34 F CB -0.450 38.552 39.000 0.004 0.000 1.031 34 F HN -0.605 7.441 8.300 -0.423 0.000 0.500 35 A N -0.089 122.824 122.820 0.154 0.000 1.877 35 A HA -0.379 4.001 4.320 0.100 0.000 0.216 35 A C 1.667 179.281 177.584 0.050 0.000 1.186 35 A CA 3.241 55.332 52.037 0.090 0.000 0.620 35 A CB -1.111 17.926 19.000 0.061 0.000 0.822 35 A HN 0.225 8.436 8.150 0.134 0.019 0.443 36 A N -1.807 121.025 122.820 0.019 0.000 1.930 36 A HA -0.235 4.090 4.320 0.009 0.000 0.217 36 A C 1.872 179.461 177.584 0.007 0.000 1.175 36 A CA 2.223 54.262 52.037 0.003 0.000 0.627 36 A CB -1.039 17.948 19.000 -0.021 0.000 0.815 36 A HN 0.009 8.162 8.150 0.005 0.000 0.443 37 A N -0.859 121.967 122.820 0.010 0.000 1.858 37 A HA -0.403 3.915 4.320 -0.004 0.000 0.216 37 A C 1.957 179.565 177.584 0.040 0.000 1.190 37 A CA 3.191 55.239 52.037 0.019 0.000 0.617 37 A CB -0.832 18.190 19.000 0.037 0.000 0.827 37 A HN -0.249 7.815 8.150 0.005 0.090 0.443 38 K N -1.287 119.152 120.400 0.065 0.000 2.032 38 K HA -0.384 3.966 4.320 0.050 0.000 0.209 38 K C 2.176 178.797 176.600 0.035 0.000 1.048 38 K CA 3.283 59.602 56.287 0.053 0.000 0.927 38 K CB -0.041 32.495 32.500 0.060 0.000 0.712 38 K HN -0.023 8.281 8.250 0.089 0.000 0.441 39 A N -0.623 122.215 122.820 0.031 0.000 1.902 39 A HA -0.256 4.077 4.320 0.022 0.000 0.217 39 A C 2.508 180.104 177.584 0.019 0.000 1.181 39 A CA 3.225 55.275 52.037 0.022 0.000 0.623 39 A CB -0.707 18.304 19.000 0.018 0.000 0.818 39 A HN -0.181 7.990 8.150 0.035 0.000 0.443 40 M N -1.712 117.898 119.600 0.018 0.000 2.132 40 M HA -0.326 4.164 4.480 0.017 0.000 0.263 40 M C 2.542 178.855 176.300 0.021 0.000 1.065 40 M CA 2.640 57.951 55.300 0.017 0.000 1.122 40 M CB -0.740 31.868 32.600 0.013 0.000 1.365 40 M HN 0.027 8.328 8.290 0.018 0.000 0.411 41 M N -0.510 119.103 119.600 0.022 0.000 2.117 41 M HA -0.471 4.023 4.480 0.023 0.000 0.262 41 M C 2.216 178.530 176.300 0.024 0.000 1.065 41 M CA 4.808 60.122 55.300 0.023 0.000 1.114 41 M CB -0.688 31.927 32.600 0.024 0.000 1.361 41 M HN 0.470 8.774 8.290 0.023 0.000 0.408 42 D N -0.406 120.008 120.400 0.023 0.000 2.097 42 D HA -0.286 4.367 4.640 0.021 0.000 0.195 42 D C 2.444 178.757 176.300 0.021 0.000 0.989 42 D CA 3.750 57.763 54.000 0.021 0.000 0.827 42 D CB -0.114 40.697 40.800 0.019 0.000 0.966 42 D HN -0.103 8.281 8.370 0.023 0.000 0.456 43 Q N -0.795 119.017 119.800 0.020 0.000 2.119 43 Q HA -0.327 4.024 4.340 0.018 0.000 0.201 43 Q C 2.591 178.605 176.000 0.023 0.000 0.972 43 Q CA 2.972 58.787 55.803 0.020 0.000 0.847 43 Q CB 0.079 28.827 28.738 0.018 0.000 0.903 43 Q HN -0.413 7.869 8.270 0.020 0.000 0.433 44 S N 0.317 116.033 115.700 0.027 0.000 2.359 44 S HA -0.478 4.011 4.470 0.032 0.000 0.224 44 S C 1.559 176.179 174.600 0.033 0.000 1.035 44 S CA 4.055 62.274 58.200 0.032 0.000 1.018 44 S CB -0.150 63.072 63.200 0.036 0.000 0.876 44 S HN 0.142 8.393 8.310 0.026 0.075 0.448 45 R N 0.866 121.385 120.500 0.031 0.000 2.081 45 R HA -0.315 4.047 4.340 0.037 0.000 0.235 45 R C 2.264 178.585 176.300 0.035 0.000 1.131 45 R CA 3.280 59.400 56.100 0.034 0.000 0.960 45 R CB -0.174 30.144 30.300 0.030 0.000 0.856 45 R HN -0.179 8.108 8.270 0.028 0.000 0.436 46 M N -1.058 118.559 119.600 0.028 0.000 2.117 46 M HA -0.401 4.094 4.480 0.026 0.000 0.262 46 M C 1.874 178.191 176.300 0.029 0.000 1.065 46 M CA 3.809 59.125 55.300 0.026 0.000 1.114 46 M CB -0.035 32.577 32.600 0.020 0.000 1.361 46 M HN -0.390 7.842 8.290 0.026 0.074 0.408 47 A N -0.455 122.383 122.820 0.029 0.000 1.902 47 A HA -0.289 4.047 4.320 0.026 0.000 0.217 47 A C 2.042 179.650 177.584 0.039 0.000 1.181 47 A CA 3.123 55.178 52.037 0.030 0.000 0.623 47 A CB -0.683 18.333 19.000 0.027 0.000 0.818 47 A HN -0.138 8.021 8.150 0.028 0.008 0.443 48 L N -2.588 118.663 121.223 0.046 0.000 2.056 48 L HA -0.497 3.875 4.340 0.054 0.000 0.207 48 L C 1.973 178.898 176.870 0.091 0.000 1.078 48 L CA 3.261 58.136 54.840 0.059 0.000 0.749 48 L CB -0.562 41.529 42.059 0.053 0.000 0.901 48 L HN -0.214 7.962 8.230 0.041 0.079 0.433 49 N N -0.575 118.172 118.700 0.078 0.000 2.120 49 N HA -0.388 4.423 4.740 0.120 0.000 0.188 49 N C 1.914 177.462 175.510 0.064 0.000 1.024 49 N CA 3.705 56.803 53.050 0.079 0.000 0.852 49 N CB -0.111 38.402 38.487 0.043 0.000 1.003 49 N HN 0.371 8.677 8.380 0.059 0.109 0.424 50 E N 0.289 120.518 120.200 0.047 0.000 2.106 50 E HA -0.285 4.078 4.350 0.022 0.000 0.192 50 E C 1.860 178.492 176.600 0.052 0.000 0.984 50 E CA 3.127 59.548 56.400 0.035 0.000 0.806 50 E CB 0.040 29.756 29.700 0.026 0.000 0.750 50 E HN -0.203 8.183 8.360 0.043 0.000 0.458 51 A N -0.882 121.979 122.820 0.068 0.000 1.873 51 A HA -0.270 4.085 4.320 0.059 0.000 0.215 51 A C 2.078 179.740 177.584 0.130 0.000 1.186 51 A CA 3.181 55.264 52.037 0.076 0.000 0.616 51 A CB -1.063 17.974 19.000 0.061 0.000 0.823 51 A HN -0.291 7.818 8.150 0.065 0.080 0.442 52 H N 0.392 119.471 119.070 0.015 0.000 2.387 52 H HA -0.226 4.339 4.556 0.016 0.000 0.299 52 H C 2.365 177.701 175.328 0.012 0.000 1.090 52 H CA 1.931 57.987 56.048 0.014 0.000 1.332 52 H CB -0.144 29.625 29.762 0.013 0.000 1.386 52 H HN 0.370 8.655 8.280 0.206 0.119 0.516 53 L N -1.954 119.292 121.223 0.038 0.000 2.046 53 L HA -0.351 3.888 4.340 -0.168 0.000 0.208 53 L C 2.587 179.464 176.870 0.012 0.000 1.077 53 L CA 3.191 57.998 54.840 -0.055 0.000 0.747 53 L CB -0.242 41.792 42.059 -0.041 0.000 0.896 53 L HN 0.034 8.296 8.230 0.069 0.009 0.432 54 V N -0.861 119.081 119.914 0.047 0.000 2.343 54 V HA -0.549 3.588 4.120 0.029 0.000 0.247 54 V C 1.973 178.106 176.094 0.064 0.000 1.051 54 V CA 4.122 66.449 62.300 0.046 0.000 1.036 54 V CB -0.460 31.389 31.823 0.044 0.000 0.654 54 V HN -0.457 7.767 8.190 0.057 0.000 0.451 55 Q N -0.438 119.426 119.800 0.106 0.000 2.084 55 Q HA -0.362 4.026 4.340 0.081 0.000 0.202 55 Q C 2.009 178.078 176.000 0.115 0.000 0.978 55 Q CA 3.802 59.673 55.803 0.114 0.000 0.844 55 Q CB -0.242 28.575 28.738 0.132 0.000 0.898 55 Q HN 0.008 8.356 8.270 0.130 0.000 0.426 56 T N 2.695 117.329 114.554 0.135 0.000 2.684 56 T HA -0.479 3.939 4.350 0.113 0.000 0.267 56 T C 2.069 176.792 174.700 0.038 0.000 1.036 56 T CA 5.167 67.312 62.100 0.076 0.000 1.148 56 T CB -0.710 68.141 68.868 -0.028 0.000 0.863 56 T HN 0.231 8.573 8.240 0.171 0.000 0.436 57 K N 1.838 122.254 120.400 0.026 0.000 2.057 57 K HA -0.319 4.008 4.320 0.011 0.000 0.207 57 K C 2.287 178.902 176.600 0.025 0.000 1.049 57 K CA 3.644 59.942 56.287 0.018 0.000 0.931 57 K CB -0.276 32.232 32.500 0.014 0.000 0.714 57 K HN -0.602 7.663 8.250 0.026 0.000 0.440 58 L N -0.390 120.854 121.223 0.035 0.000 1.961 58 L HA -0.423 3.934 4.340 0.029 0.000 0.210 58 L C 2.103 178.993 176.870 0.034 0.000 1.072 58 L CA 3.461 58.322 54.840 0.035 0.000 0.749 58 L CB -0.224 41.861 42.059 0.043 0.000 0.889 58 L HN -0.387 7.773 8.230 0.043 0.096 0.432 59 I N -2.597 117.998 120.570 0.043 0.000 2.248 59 I HA -0.606 3.585 4.170 0.035 0.000 0.248 59 I C 1.699 177.834 176.117 0.030 0.000 1.107 59 I CA 4.102 65.425 61.300 0.039 0.000 1.373 59 I CB -0.215 37.816 38.000 0.051 0.000 1.055 59 I HN 0.311 8.448 8.210 0.054 0.105 0.418 60 E N -2.913 117.303 120.200 0.028 0.000 2.060 60 E HA -0.155 4.206 4.350 0.019 0.000 0.189 60 E C 2.002 178.611 176.600 0.015 0.000 0.974 60 E CA 1.865 58.276 56.400 0.019 0.000 0.808 60 E CB 0.654 30.362 29.700 0.014 0.000 0.768 60 E HN 0.158 8.415 8.360 0.031 0.121 0.453 61 G N -2.810 105.999 108.800 0.015 0.000 3.088 61 G HA2 0.136 4.103 3.960 0.011 0.000 0.217 61 G HA3 0.136 4.103 3.960 0.011 0.000 0.217 61 G C -0.727 174.182 174.900 0.014 0.000 1.159 61 G CA -0.506 44.602 45.100 0.013 0.000 0.760 61 G HN 0.101 8.277 8.290 0.017 0.124 0.550 62 D N 1.622 122.033 120.400 0.018 0.000 2.074 62 D HA -0.262 4.389 4.640 0.018 0.000 0.221 62 D C -0.163 176.146 176.300 0.015 0.000 0.972 62 D CA 1.612 55.622 54.000 0.018 0.000 0.901 62 D CB 0.534 41.348 40.800 0.023 0.000 1.047 62 D HN -0.028 8.223 8.370 0.020 0.131 0.453 63 A N -0.603 122.227 122.820 0.015 0.000 2.498 63 A HA -0.178 4.150 4.320 0.013 0.000 0.287 63 A C 1.057 178.648 177.584 0.011 0.000 1.000 63 A CA 0.985 53.030 52.037 0.013 0.000 1.036 63 A CB -0.408 18.599 19.000 0.012 0.000 0.842 63 A HN 0.046 8.207 8.150 0.017 0.000 0.474 64 G N 2.842 111.648 108.800 0.010 0.000 2.459 64 G HA2 -0.244 3.720 3.960 0.007 0.000 0.217 64 G HA3 -0.244 3.720 3.960 0.008 0.000 0.217 64 G C 0.078 174.982 174.900 0.007 0.000 1.183 64 G CA 0.999 46.103 45.100 0.008 0.000 0.776 64 G HN 0.325 8.621 8.290 0.010 0.000 0.552 65 E N 0.693 120.897 120.200 0.007 0.000 2.266 65 E HA 0.071 4.424 4.350 0.006 0.000 0.277 65 E C 0.485 177.089 176.600 0.007 0.000 1.018 65 E CA -0.851 55.553 56.400 0.006 0.000 0.840 65 E CB 0.659 30.362 29.700 0.005 0.000 1.082 65 E HN -0.510 7.855 8.360 0.007 0.000 0.395 66 G N 3.801 112.605 108.800 0.006 0.000 3.271 66 G HA2 -0.554 3.410 3.960 0.006 0.000 0.325 66 G HA3 -0.554 3.410 3.960 0.006 0.000 0.325 66 G C -0.396 174.508 174.900 0.007 0.000 0.911 66 G CA 0.485 45.589 45.100 0.006 0.000 0.762 66 G HN 0.304 8.597 8.290 0.005 0.000 1.141 67 K N 0.568 120.972 120.400 0.007 0.000 2.563 67 K HA -0.248 4.076 4.320 0.008 0.000 0.266 67 K C 0.397 177.003 176.600 0.010 0.000 1.009 67 K CA 1.222 57.514 56.287 0.008 0.000 1.093 67 K CB 0.273 32.778 32.500 0.008 0.000 0.781 67 K HN -0.101 8.153 8.250 0.006 0.000 0.466 68 M N -0.235 119.371 119.600 0.011 0.000 2.567 68 M HA 0.056 4.544 4.480 0.013 0.000 0.261 68 M C 0.191 176.500 176.300 0.015 0.000 1.180 68 M CA 0.498 55.805 55.300 0.013 0.000 1.143 68 M CB 0.450 33.058 32.600 0.013 0.000 1.319 68 M HN -0.034 8.262 8.290 0.010 0.000 0.490 69 K N 0.187 120.595 120.400 0.013 0.000 2.610 69 K HA -0.302 4.025 4.320 0.013 0.000 0.139 69 K C -0.214 176.396 176.600 0.016 0.000 0.668 69 K CA 2.561 58.856 56.287 0.013 0.000 0.842 69 K CB -0.385 32.121 32.500 0.011 0.000 0.257 69 K HN -0.248 8.009 8.250 0.011 0.000 1.066 70 V N -9.966 109.958 119.914 0.017 0.000 3.096 70 V HA 0.205 4.339 4.120 0.023 0.000 0.310 70 V C -2.051 174.055 176.094 0.021 0.000 1.438 70 V CA -1.295 61.017 62.300 0.020 0.000 1.042 70 V CB 2.513 34.348 31.823 0.020 0.000 1.069 70 V HN -0.383 7.816 8.190 0.015 0.000 0.470 71 S N -1.020 114.695 115.700 0.026 0.000 2.632 71 S HA 0.232 4.714 4.470 0.020 0.000 0.289 71 S C -0.388 174.231 174.600 0.032 0.000 1.115 71 S CA -1.264 56.951 58.200 0.025 0.000 0.889 71 S CB 2.929 66.144 63.200 0.024 0.000 1.116 71 S HN -0.166 8.161 8.310 0.030 0.000 0.486 72 L N 1.847 123.087 121.223 0.028 0.000 2.021 72 L HA -0.300 4.061 4.340 0.035 0.000 0.215 72 L C 0.944 177.847 176.870 0.055 0.000 1.074 72 L CA 3.873 58.733 54.840 0.033 0.000 0.760 72 L CB -0.275 41.794 42.059 0.018 0.000 0.889 72 L HN 0.538 8.780 8.230 0.021 0.000 0.433 73 V N -2.433 117.509 119.914 0.047 0.000 2.295 73 V HA -0.480 3.678 4.120 0.064 0.000 0.246 73 V C 2.033 178.188 176.094 0.101 0.000 1.049 73 V CA 3.919 66.258 62.300 0.065 0.000 1.024 73 V CB -0.361 31.487 31.823 0.042 0.000 0.648 73 V HN -0.502 7.711 8.190 0.032 -0.003 0.447 74 L N -1.590 119.676 121.223 0.072 0.000 2.083 74 L HA -0.508 3.875 4.340 0.073 0.000 0.209 74 L C 2.292 179.202 176.870 0.066 0.000 1.083 74 L CA 3.198 58.078 54.840 0.066 0.000 0.752 74 L CB -0.823 41.263 42.059 0.046 0.000 0.899 74 L HN -0.565 7.625 8.230 0.054 0.073 0.433 75 V N 0.381 120.332 119.914 0.063 0.000 2.287 75 V HA -0.516 3.613 4.120 0.016 0.000 0.248 75 V C 2.265 178.388 176.094 0.049 0.000 1.053 75 V CA 3.355 65.680 62.300 0.042 0.000 1.027 75 V CB -1.218 30.629 31.823 0.039 0.000 0.646 75 V HN 0.353 8.580 8.190 0.061 0.000 0.447 76 H N 0.625 119.703 119.070 0.013 0.000 2.319 76 H HA -0.433 4.108 4.556 -0.024 0.000 0.299 76 H C 1.704 177.090 175.328 0.098 0.000 1.092 76 H CA 4.270 60.338 56.048 0.033 0.000 1.302 76 H CB 0.421 30.228 29.762 0.075 0.000 1.373 76 H HN -0.604 7.799 8.280 0.206 0.000 0.497 77 A N -1.650 121.252 122.820 0.137 0.000 1.902 77 A HA -0.385 4.035 4.320 0.167 0.000 0.217 77 A C 1.952 179.550 177.584 0.023 0.000 1.181 77 A CA 3.157 55.258 52.037 0.108 0.000 0.623 77 A CB -0.816 18.247 19.000 0.106 0.000 0.818 77 A HN -0.401 7.792 8.150 0.190 0.071 0.443 78 Q N -0.141 119.653 119.800 -0.011 0.000 2.084 78 Q HA -0.261 4.247 4.340 -0.046 -0.195 0.202 78 Q C 2.443 178.382 176.000 -0.101 0.000 0.978 78 Q CA 2.831 58.605 55.803 -0.048 0.000 0.844 78 Q CB 0.170 28.886 28.738 -0.037 0.000 0.898 78 Q HN 0.233 8.327 8.270 0.013 0.184 0.426 79 L N -0.007 121.112 121.223 -0.174 0.000 2.012 79 L HA -0.418 3.805 4.340 -0.195 0.000 0.210 79 L C 1.921 178.597 176.870 -0.323 0.000 1.073 79 L CA 3.452 58.122 54.840 -0.283 0.000 0.748 79 L CB -0.491 41.307 42.059 -0.435 0.000 0.891 79 L HN 0.287 8.348 8.230 -0.156 0.076 0.431 80 H N -0.754 118.203 119.070 -0.188 0.000 2.326 80 H HA -0.143 4.337 4.556 -0.128 0.000 0.301 80 H C 2.914 178.190 175.328 -0.087 0.000 1.081 80 H CA 3.897 59.860 56.048 -0.142 0.000 1.334 80 H CB 0.137 29.806 29.762 -0.155 0.000 1.385 80 H HN -0.579 7.485 8.280 -0.360 0.000 0.504 81 L N -0.433 120.810 121.223 0.033 0.000 2.017 81 L HA -0.440 3.907 4.340 0.012 0.000 0.208 81 L C 2.354 179.194 176.870 -0.051 0.000 1.073 81 L CA 3.575 58.408 54.840 -0.012 0.000 0.745 81 L CB -0.330 41.704 42.059 -0.041 0.000 0.894 81 L HN 0.285 8.536 8.230 0.035 0.000 0.432 82 M N -1.759 117.795 119.600 -0.077 0.000 2.117 82 M HA -0.304 4.120 4.480 -0.093 0.000 0.262 82 M C 2.471 178.740 176.300 -0.051 0.000 1.065 82 M CA 2.946 58.198 55.300 -0.080 0.000 1.114 82 M CB -1.185 31.364 32.600 -0.085 0.000 1.361 82 M HN 0.900 9.018 8.290 -0.084 0.122 0.408 83 T N -0.175 114.349 114.554 -0.050 0.000 2.708 83 T HA -0.350 3.987 4.350 -0.023 0.000 0.266 83 T C 2.332 177.040 174.700 0.012 0.000 1.037 83 T CA 4.002 66.088 62.100 -0.024 0.000 1.146 83 T CB -1.088 67.757 68.868 -0.039 0.000 0.865 83 T HN -0.031 8.165 8.240 -0.074 0.000 0.435 84 S N 3.411 119.124 115.700 0.022 0.000 2.356 84 S HA -0.295 4.216 4.470 0.067 0.000 0.223 84 S C 1.823 176.444 174.600 0.034 0.000 1.032 84 S CA 4.464 62.691 58.200 0.044 0.000 1.005 84 S CB -0.302 62.924 63.200 0.044 0.000 0.867 84 S HN 0.112 8.431 8.310 0.015 0.000 0.449 85 M N 2.434 122.039 119.600 0.008 0.000 2.080 85 M HA -0.364 4.125 4.480 0.016 0.000 0.260 85 M C 1.508 177.813 176.300 0.007 0.000 1.068 85 M CA 3.811 59.112 55.300 0.003 0.000 1.109 85 M CB 0.084 32.667 32.600 -0.027 0.000 1.342 85 M HN 0.145 8.322 8.290 -0.007 0.108 0.405 86 L N -1.205 120.019 121.223 0.001 0.000 2.017 86 L HA -0.373 3.967 4.340 0.000 0.000 0.208 86 L C 1.361 178.240 176.870 0.016 0.000 1.073 86 L CA 3.322 58.164 54.840 0.003 0.000 0.745 86 L CB -0.542 41.515 42.059 -0.003 0.000 0.894 86 L HN -0.151 8.075 8.230 -0.008 0.000 0.432 87 A N -0.907 121.934 122.820 0.034 0.000 1.883 87 A HA -0.449 3.897 4.320 0.042 0.000 0.217 87 A C 1.700 179.301 177.584 0.029 0.000 1.186 87 A CA 3.633 55.702 52.037 0.054 0.000 0.624 87 A CB -0.897 18.180 19.000 0.127 0.000 0.822 87 A HN 0.346 8.517 8.150 0.035 0.000 0.444 88 R N -1.681 118.842 120.500 0.039 0.000 2.081 88 R HA -0.382 3.972 4.340 0.022 0.000 0.235 88 R C 2.334 178.640 176.300 0.009 0.000 1.131 88 R CA 3.216 59.333 56.100 0.027 0.000 0.960 88 R CB -0.264 30.059 30.300 0.038 0.000 0.856 88 R HN 0.242 8.434 8.270 0.049 0.107 0.436 89 E N -0.749 119.457 120.200 0.011 0.000 2.051 89 E HA -0.284 4.072 4.350 0.010 0.000 0.192 89 E C 2.700 179.301 176.600 0.001 0.000 0.991 89 E CA 3.111 59.516 56.400 0.007 0.000 0.799 89 E CB -0.141 29.564 29.700 0.008 0.000 0.748 89 E HN -0.055 8.314 8.360 0.014 0.000 0.449 90 L N -0.838 120.382 121.223 -0.004 0.000 2.056 90 L HA -0.331 4.006 4.340 -0.005 0.000 0.207 90 L C 2.239 179.096 176.870 -0.022 0.000 1.078 90 L CA 3.152 57.986 54.840 -0.010 0.000 0.749 90 L CB -0.156 41.896 42.059 -0.011 0.000 0.901 90 L HN 0.114 8.343 8.230 -0.000 0.000 0.433 91 I N -0.461 120.081 120.570 -0.046 0.000 2.264 91 I HA -0.594 3.519 4.170 -0.096 0.000 0.248 91 I C 1.807 177.908 176.117 -0.026 0.000 1.111 91 I CA 4.427 65.680 61.300 -0.078 0.000 1.382 91 I CB -0.447 37.469 38.000 -0.141 0.000 1.060 91 I HN 0.560 8.637 8.210 -0.040 0.108 0.418 92 T N 3.007 117.557 114.554 -0.008 0.000 2.684 92 T HA -0.314 4.046 4.350 0.016 0.000 0.267 92 T C 2.171 176.886 174.700 0.025 0.000 1.036 92 T CA 4.576 66.683 62.100 0.012 0.000 1.148 92 T CB -0.582 68.293 68.868 0.012 0.000 0.863 92 T HN 0.088 8.228 8.240 -0.010 0.094 0.436 93 E N 1.435 121.645 120.200 0.017 0.000 2.077 93 E HA -0.270 4.090 4.350 0.017 0.000 0.193 93 E C 2.459 179.083 176.600 0.041 0.000 0.989 93 E CA 2.872 59.284 56.400 0.019 0.000 0.800 93 E CB -0.514 29.190 29.700 0.007 0.000 0.746 93 E HN -0.600 7.686 8.360 0.008 0.078 0.452 94 L N -0.652 120.602 121.223 0.051 0.000 2.046 94 L HA -0.336 4.044 4.340 0.067 0.000 0.208 94 L C 2.753 179.798 176.870 0.292 0.000 1.077 94 L CA 3.112 58.021 54.840 0.114 0.000 0.747 94 L CB -0.151 41.965 42.059 0.096 0.000 0.896 94 L HN 0.118 8.293 8.230 0.026 0.071 0.432 95 I N -0.002 120.689 120.570 0.202 0.000 2.226 95 I HA -0.529 3.809 4.170 0.281 0.000 0.245 95 I C 2.203 178.467 176.117 0.244 0.000 1.100 95 I CA 4.147 65.584 61.300 0.229 0.000 1.374 95 I CB -0.103 37.954 38.000 0.095 0.000 1.057 95 I HN 0.416 8.686 8.210 0.100 0.000 0.413 96 E N 0.630 120.905 120.200 0.126 0.000 2.118 96 E HA -0.328 4.042 4.350 0.034 0.000 0.195 96 E C 2.428 179.056 176.600 0.048 0.000 0.992 96 E CA 3.145 59.579 56.400 0.058 0.000 0.804 96 E CB -0.166 29.545 29.700 0.018 0.000 0.741 96 E HN -0.378 8.040 8.360 0.097 0.000 0.458 97 L N -1.979 119.273 121.223 0.047 0.000 2.046 97 L HA -0.444 3.872 4.340 -0.040 0.000 0.208 97 L C 2.305 179.146 176.870 -0.048 0.000 1.077 97 L CA 3.250 58.068 54.840 -0.038 0.000 0.747 97 L CB -0.285 41.708 42.059 -0.110 0.000 0.896 97 L HN -0.393 7.787 8.230 0.072 0.094 0.432 98 H N -1.565 117.554 119.070 0.082 0.000 2.387 98 H HA -0.410 4.211 4.556 0.109 0.000 0.299 98 H C 2.370 177.835 175.328 0.229 0.000 1.099 98 H CA 4.617 60.758 56.048 0.155 0.000 1.315 98 H CB -0.362 29.515 29.762 0.192 0.000 1.380 98 H HN -0.377 7.964 8.280 0.246 0.086 0.513 99 E N -0.129 120.220 120.200 0.248 0.000 2.077 99 E HA -0.380 3.732 4.350 -0.396 0.000 0.193 99 E C 1.542 178.071 176.600 -0.118 0.000 0.989 99 E CA 2.513 58.798 56.400 -0.192 0.000 0.800 99 E CB -0.048 29.366 29.700 -0.475 0.000 0.746 99 E HN -0.482 7.930 8.360 0.248 0.096 0.452 100 K N -2.340 118.026 120.400 -0.057 0.000 2.097 100 K HA -0.264 4.014 4.320 -0.070 0.000 0.205 100 K C 2.580 179.170 176.600 -0.018 0.000 1.050 100 K CA 2.374 58.631 56.287 -0.049 0.000 0.938 100 K CB -0.098 32.376 32.500 -0.045 0.000 0.718 100 K HN -0.509 7.639 8.250 -0.032 0.082 0.442 101 L N -3.667 117.560 121.223 0.007 0.000 2.046 101 L HA -0.278 4.060 4.340 -0.003 0.000 0.208 101 L C 1.133 178.035 176.870 0.052 0.000 1.077 101 L CA 2.418 57.269 54.840 0.018 0.000 0.747 101 L CB 0.328 42.392 42.059 0.008 0.000 0.896 101 L HN -0.156 7.979 8.230 0.012 0.102 0.432 102 K N -8.306 112.158 120.400 0.107 0.000 8.071 102 K HA -0.133 4.239 4.320 0.086 0.000 0.189 102 K C -1.454 175.316 176.600 0.283 0.000 1.602 102 K CA 0.106 56.471 56.287 0.130 0.000 0.928 102 K CB -0.304 32.248 32.500 0.087 0.000 0.360 102 K HN -0.442 7.892 8.250 0.141 0.000 0.418 103 A N 0.000 122.950 122.820 0.216 0.000 2.254 103 A HA 0.000 4.384 4.320 0.106 0.000 0.244 103 A CA 0.000 52.147 52.037 0.183 0.000 0.836 103 A CB 0.000 19.068 19.000 0.113 0.000 0.831 103 A HN 0.000 8.236 8.150 0.143 0.000 0.486