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 1d5v_8_A DATA FIRST_RESID 1 DATA SEQUENCE MLVKPPYSYI ALITMAIQNA PEKKITLNGI YQFIMDRFPF YRENKQGWQN DATA SEQUENCE SIRHNLSLNE CFVKVPRDDK KPGKGSYWTL DPDSYNMFEN GSFL 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 4.444 4.480 -0.061 0.000 0.227 1 M C 0.000 176.232 176.300 -0.114 0.000 1.140 1 M CA 0.000 55.259 55.300 -0.068 0.000 0.988 1 M CB 0.000 32.555 32.600 -0.075 0.000 1.302 2 L N 4.959 126.099 121.223 -0.139 0.000 2.325 2 L HA 0.600 4.716 4.340 -0.373 0.000 0.278 2 L C -1.472 175.136 176.870 -0.436 0.000 1.023 2 L CA -0.508 54.164 54.840 -0.280 0.000 0.811 2 L CB 0.867 42.887 42.059 -0.065 0.000 1.249 2 L HN 0.096 8.264 8.230 -0.103 0.000 0.431 3 V N -1.095 118.340 119.914 -0.797 0.000 2.971 3 V HA 0.219 4.091 4.120 -0.414 0.000 0.309 3 V C -1.254 174.393 176.094 -0.745 0.000 1.130 3 V CA -2.343 59.601 62.300 -0.593 0.000 0.964 3 V CB 3.244 34.825 31.823 -0.403 0.000 1.029 3 V HN 0.023 7.430 8.190 -1.304 0.000 0.427 4 K N 3.042 123.185 120.400 -0.430 0.000 2.295 4 K HA 0.223 4.439 4.320 -0.172 0.000 0.270 4 K C -1.044 175.422 176.600 -0.224 0.000 1.011 4 K CA -1.658 54.459 56.287 -0.284 0.000 0.953 4 K CB -0.874 31.469 32.500 -0.262 0.000 0.956 4 K HN 0.131 8.174 8.250 -0.346 0.000 0.477 5 P HA 0.258 4.561 4.420 -0.196 0.000 0.276 5 P C -1.059 176.018 177.300 -0.372 0.000 1.252 5 P CA -1.618 61.343 63.100 -0.233 0.000 0.802 5 P CB -0.508 31.084 31.700 -0.180 0.000 1.035 6 P HA 0.054 4.309 4.420 -0.276 0.000 0.269 6 P C -1.864 175.161 177.300 -0.459 0.000 1.461 6 P CA 0.056 62.895 63.100 -0.434 0.000 0.809 6 P CB -0.870 30.604 31.700 -0.376 0.000 1.503 7 Y N -0.539 119.693 120.300 -0.113 0.000 2.342 7 Y HA 0.081 4.601 4.550 -0.050 0.000 0.334 7 Y C -0.213 175.595 175.900 -0.154 0.000 1.067 7 Y CA -1.003 57.036 58.100 -0.102 0.000 1.128 7 Y CB 1.034 39.427 38.460 -0.112 0.000 1.200 7 Y HN -0.879 7.024 8.280 -0.426 0.122 0.464 8 S N 2.419 118.162 115.700 0.071 0.000 2.624 8 S HA 0.071 4.482 4.470 -0.098 0.000 0.263 8 S C 0.813 175.399 174.600 -0.023 0.000 1.287 8 S CA -0.126 58.073 58.200 -0.002 0.000 0.990 8 S CB 1.402 64.659 63.200 0.096 0.000 0.950 8 S HN 0.221 8.615 8.310 0.141 0.000 0.561 9 Y N 1.033 121.401 120.300 0.113 0.000 2.207 9 Y HA -0.337 4.282 4.550 0.114 0.000 0.287 9 Y C 2.073 178.026 175.900 0.088 0.000 1.156 9 Y CA 4.158 62.324 58.100 0.110 0.000 1.182 9 Y CB -0.800 37.731 38.460 0.120 0.000 0.979 9 Y HN 0.553 8.941 8.280 0.179 0.000 0.521 10 I N -0.973 119.751 120.570 0.257 0.000 2.179 10 I HA -0.374 3.940 4.170 0.239 0.000 0.242 10 I C 1.989 178.206 176.117 0.167 0.000 1.088 10 I CA 2.630 64.061 61.300 0.218 0.000 1.357 10 I CB -1.482 36.639 38.000 0.202 0.000 1.051 10 I HN -0.072 8.295 8.210 0.277 0.010 0.409 11 A N -0.151 122.746 122.820 0.129 0.000 1.898 11 A HA -0.185 4.186 4.320 0.085 0.000 0.216 11 A C 2.491 180.092 177.584 0.028 0.000 1.181 11 A CA 3.064 55.151 52.037 0.084 0.000 0.620 11 A CB -0.942 18.123 19.000 0.107 0.000 0.819 11 A HN -0.028 8.131 8.150 0.135 0.072 0.442 12 L N -1.816 119.425 121.223 0.030 0.000 2.042 12 L HA -0.406 3.925 4.340 -0.016 0.000 0.210 12 L C 2.502 179.368 176.870 -0.007 0.000 1.076 12 L CA 3.346 58.190 54.840 0.007 0.000 0.749 12 L CB -0.377 41.684 42.059 0.003 0.000 0.893 12 L HN -0.157 8.106 8.230 0.054 0.000 0.432 13 I N -1.019 119.545 120.570 -0.009 0.000 2.252 13 I HA -0.563 3.506 4.170 -0.169 0.000 0.245 13 I C 1.990 178.064 176.117 -0.072 0.000 1.102 13 I CA 4.399 65.630 61.300 -0.115 0.000 1.385 13 I CB -0.299 37.575 38.000 -0.210 0.000 1.064 13 I HN -0.281 7.948 8.210 0.040 0.005 0.414 14 T N 2.416 116.995 114.554 0.042 0.000 2.777 14 T HA -0.353 4.082 4.350 0.142 0.000 0.266 14 T C 2.245 176.930 174.700 -0.025 0.000 1.040 14 T CA 4.915 67.062 62.100 0.079 0.000 1.141 14 T CB -0.130 68.810 68.868 0.121 0.000 0.868 14 T HN -0.199 8.020 8.240 0.079 0.069 0.444 15 M N 0.910 120.470 119.600 -0.067 0.000 2.175 15 M HA -0.375 4.042 4.480 -0.106 0.000 0.264 15 M C 1.991 178.137 176.300 -0.257 0.000 1.063 15 M CA 4.287 59.510 55.300 -0.128 0.000 1.119 15 M CB -0.277 32.247 32.600 -0.127 0.000 1.377 15 M HN 0.725 8.870 8.290 -0.046 0.118 0.415 16 A N 0.320 122.957 122.820 -0.306 0.000 1.858 16 A HA -0.311 3.305 4.320 -1.174 0.000 0.216 16 A C 2.069 179.400 177.584 -0.422 0.000 1.190 16 A CA 3.137 54.823 52.037 -0.584 0.000 0.617 16 A CB -0.898 17.884 19.000 -0.364 0.000 0.827 16 A HN -0.032 8.007 8.150 -0.185 0.000 0.443 17 I N -2.259 118.176 120.570 -0.226 0.000 2.142 17 I HA -0.603 3.489 4.170 -0.130 0.000 0.240 17 I C 3.087 179.128 176.117 -0.126 0.000 1.078 17 I CA 3.957 65.180 61.300 -0.129 0.000 1.343 17 I CB -0.134 37.853 38.000 -0.021 0.000 1.046 17 I HN -0.512 7.589 8.210 -0.182 0.000 0.405 18 Q N -1.589 118.144 119.800 -0.112 0.000 2.079 18 Q HA -0.265 4.037 4.340 -0.062 0.000 0.200 18 Q C 1.543 177.465 176.000 -0.129 0.000 0.974 18 Q CA 2.785 58.534 55.803 -0.090 0.000 0.840 18 Q CB 0.125 28.826 28.738 -0.062 0.000 0.898 18 Q HN -0.347 7.862 8.270 -0.102 0.000 0.430 19 N N -3.645 114.927 118.700 -0.213 0.000 2.461 19 N HA -0.025 4.645 4.740 -0.117 0.000 0.188 19 N C -0.813 174.553 175.510 -0.240 0.000 1.134 19 N CA 0.666 53.586 53.050 -0.217 0.000 0.878 19 N CB 0.451 38.765 38.487 -0.289 0.000 0.972 19 N HN 0.048 8.152 8.380 -0.266 0.117 0.456 20 A N 0.805 123.477 122.820 -0.246 0.000 2.371 20 A HA 0.261 4.472 4.320 -0.182 0.000 0.257 20 A C -1.073 176.452 177.584 -0.097 0.000 1.089 20 A CA -1.964 49.966 52.037 -0.178 0.000 0.794 20 A CB -0.182 18.718 19.000 -0.165 0.000 1.029 20 A HN -0.651 7.146 8.150 -0.236 0.212 0.488 21 P HA -0.152 4.242 4.420 -0.043 0.000 0.218 21 P C -1.040 176.222 177.300 -0.063 0.000 1.149 21 P CA 1.009 64.079 63.100 -0.050 0.000 0.817 21 P CB 0.426 32.106 31.700 -0.034 0.000 0.785 22 E N -1.867 118.287 120.200 -0.077 0.000 2.222 22 E HA 0.186 4.490 4.350 -0.076 0.000 0.267 22 E C -0.646 175.905 176.600 -0.083 0.000 0.884 22 E CA -1.415 54.933 56.400 -0.087 0.000 0.764 22 E CB 2.007 31.637 29.700 -0.117 0.000 1.169 22 E HN -0.220 8.068 8.360 -0.081 0.023 0.413 23 K N 2.498 122.859 120.400 -0.065 0.000 2.097 23 K HA -0.272 4.024 4.320 -0.040 0.000 0.206 23 K C 0.364 176.948 176.600 -0.026 0.000 1.049 23 K CA 1.802 58.066 56.287 -0.038 0.000 0.933 23 K CB 0.373 32.862 32.500 -0.018 0.000 0.717 23 K HN 0.234 8.447 8.250 -0.063 0.000 0.442 24 K N -2.093 118.270 120.400 -0.062 0.000 2.349 24 K HA -0.164 4.181 4.320 0.041 0.000 0.288 24 K C -0.668 175.848 176.600 -0.139 0.000 1.058 24 K CA 0.359 56.603 56.287 -0.071 0.000 0.953 24 K CB -0.264 32.134 32.500 -0.170 0.000 0.997 24 K HN -0.298 7.894 8.250 -0.085 0.007 0.477 25 I N 3.699 124.278 120.570 0.014 0.000 2.769 25 I HA 0.332 4.459 4.170 -0.072 0.000 0.298 25 I C -1.981 174.275 176.117 0.231 0.000 1.128 25 I CA -2.130 59.187 61.300 0.028 0.000 1.031 25 I CB 4.164 42.160 38.000 -0.007 0.000 1.235 25 I HN -0.188 8.100 8.210 0.130 0.000 0.423 26 T N 2.664 117.359 114.554 0.235 0.000 2.868 26 T HA 0.156 4.777 4.350 0.451 0.000 0.292 26 T C 0.772 175.579 174.700 0.179 0.000 1.028 26 T CA -1.205 61.084 62.100 0.314 0.000 1.059 26 T CB 1.512 70.535 68.868 0.258 0.000 0.991 26 T HN -0.041 8.280 8.240 0.136 0.000 0.531 27 L N 1.192 122.524 121.223 0.182 0.000 2.093 27 L HA -0.294 3.895 4.340 -0.252 0.000 0.208 27 L C 1.456 178.287 176.870 -0.065 0.000 1.085 27 L CA 3.091 57.894 54.840 -0.061 0.000 0.755 27 L CB -0.388 41.670 42.059 -0.001 0.000 0.904 27 L HN 0.746 9.145 8.230 0.282 0.000 0.435 28 N N -2.868 115.892 118.700 0.100 0.000 2.188 28 N HA -0.210 4.736 4.740 0.343 0.000 0.184 28 N C 2.577 178.175 175.510 0.146 0.000 1.018 28 N CA 3.062 56.223 53.050 0.185 0.000 0.858 28 N CB -1.040 37.535 38.487 0.147 0.000 0.989 28 N HN 0.207 8.662 8.380 0.124 0.000 0.426 29 G N 0.001 108.858 108.800 0.095 0.000 2.422 29 G HA2 -0.234 3.790 3.960 0.107 0.000 0.218 29 G HA3 -0.234 3.770 3.960 0.073 0.000 0.218 29 G C 1.126 176.068 174.900 0.071 0.000 1.146 29 G CA 1.741 46.894 45.100 0.087 0.000 0.769 29 G HN -0.252 8.021 8.290 0.100 0.077 0.547 30 I N 2.226 122.775 120.570 -0.035 0.000 2.208 30 I HA -0.571 3.585 4.170 -0.024 0.000 0.245 30 I C 1.417 177.542 176.117 0.014 0.000 1.097 30 I CA 3.830 65.074 61.300 -0.092 0.000 1.363 30 I CB -0.093 37.721 38.000 -0.311 0.000 1.051 30 I HN -0.572 7.588 8.210 -0.069 0.009 0.413 31 Y N -2.166 118.195 120.300 0.103 0.000 2.207 31 Y HA -0.515 4.194 4.550 0.265 0.000 0.287 31 Y C 2.071 178.095 175.900 0.207 0.000 1.156 31 Y CA 3.449 61.649 58.100 0.166 0.000 1.182 31 Y CB -1.104 37.381 38.460 0.041 0.000 0.979 31 Y HN -0.827 7.350 8.280 -0.172 0.000 0.521 32 Q N -0.299 119.679 119.800 0.297 0.000 2.096 32 Q HA -0.424 4.027 4.340 0.185 0.000 0.204 32 Q C 1.856 177.955 176.000 0.165 0.000 0.982 32 Q CA 3.363 59.285 55.803 0.199 0.000 0.850 32 Q CB -0.276 28.550 28.738 0.146 0.000 0.901 32 Q HN -0.558 7.780 8.270 0.261 0.089 0.422 33 F N 0.570 120.553 119.950 0.055 0.000 2.102 33 F HA -0.321 4.191 4.527 -0.024 0.000 0.298 33 F C 1.521 177.326 175.800 0.008 0.000 1.105 33 F CA 3.762 61.764 58.000 0.003 0.000 1.239 33 F CB 0.086 39.078 39.000 -0.015 0.000 0.991 33 F HN -0.654 7.751 8.300 0.320 0.087 0.474 34 I N -0.120 120.611 120.570 0.268 0.000 2.179 34 I HA -0.624 3.699 4.170 0.256 0.000 0.242 34 I C 1.884 177.997 176.117 -0.006 0.000 1.088 34 I CA 4.437 65.842 61.300 0.175 0.000 1.357 34 I CB -0.160 37.959 38.000 0.199 0.000 1.051 34 I HN -0.313 8.138 8.210 0.402 0.000 0.409 35 M N -0.057 119.592 119.600 0.082 0.000 2.159 35 M HA -0.424 4.208 4.480 0.036 -0.130 0.263 35 M C 2.294 178.527 176.300 -0.112 0.000 1.063 35 M CA 4.215 59.539 55.300 0.039 0.000 1.110 35 M CB -0.097 32.591 32.600 0.148 0.000 1.374 35 M HN -0.169 8.258 8.290 0.228 0.000 0.411 36 D N -1.466 118.825 120.400 -0.182 0.000 2.091 36 D HA -0.197 4.322 4.640 -0.202 0.000 0.199 36 D C 2.098 178.113 176.300 -0.474 0.000 0.980 36 D CA 2.311 56.143 54.000 -0.280 0.000 0.831 36 D CB -0.193 40.443 40.800 -0.273 0.000 0.987 36 D HN -0.219 8.064 8.370 -0.136 0.005 0.460 37 R N -1.123 118.925 120.500 -0.753 0.000 2.070 37 R HA -0.178 3.627 4.340 -0.893 0.000 0.233 37 R C 0.414 176.036 176.300 -1.131 0.000 1.137 37 R CA 1.508 56.956 56.100 -1.086 0.000 0.945 37 R CB 0.664 30.036 30.300 -1.547 0.000 0.845 37 R HN 0.017 7.691 8.270 -0.805 0.114 0.430 38 F N -4.096 115.611 119.950 -0.404 0.000 2.403 38 F HA 0.419 4.427 4.527 -0.865 0.000 0.355 38 F C -2.036 173.377 175.800 -0.646 0.000 1.119 38 F CA -3.242 54.380 58.000 -0.630 0.000 1.007 38 F CB 1.538 40.365 39.000 -0.288 0.000 1.194 38 F HN 0.135 8.038 8.300 -0.461 0.121 0.443 39 P HA 0.141 4.589 4.420 -0.169 -0.130 0.245 39 P C 0.322 177.512 177.300 -0.183 0.000 1.206 39 P CA 0.585 63.493 63.100 -0.321 0.000 0.781 39 P CB 0.543 32.111 31.700 -0.221 0.000 0.994 40 F N -2.174 117.810 119.950 0.057 0.000 2.171 40 F HA -0.226 4.246 4.527 -0.092 0.000 0.300 40 F C 1.568 177.231 175.800 -0.229 0.000 1.090 40 F CA 1.584 59.510 58.000 -0.123 0.000 1.293 40 F CB -2.100 36.748 39.000 -0.253 0.000 1.013 40 F HN -0.168 7.069 8.300 -1.672 0.060 0.486 41 Y N -3.742 116.484 120.300 -0.123 0.000 2.483 41 Y HA -0.303 4.032 4.550 -0.357 0.000 0.291 41 Y C 1.858 177.733 175.900 -0.042 0.000 1.143 41 Y CA 2.710 60.610 58.100 -0.334 0.000 1.289 41 Y CB -0.869 37.038 38.460 -0.921 0.000 0.983 41 Y HN -0.673 7.695 8.280 0.160 0.008 0.556 42 R N -2.028 118.551 120.500 0.132 0.000 2.091 42 R HA -0.376 4.085 4.340 0.202 0.000 0.238 42 R C 1.601 177.980 176.300 0.131 0.000 1.136 42 R CA 3.081 59.268 56.100 0.145 0.000 0.959 42 R CB -0.475 29.875 30.300 0.083 0.000 0.856 42 R HN -0.505 7.638 8.270 0.085 0.178 0.437 43 E N -1.619 118.634 120.200 0.089 0.000 2.077 43 E HA -0.218 4.175 4.350 0.070 0.000 0.193 43 E C 0.200 176.858 176.600 0.096 0.000 0.989 43 E CA 2.021 58.465 56.400 0.072 0.000 0.800 43 E CB 0.361 30.087 29.700 0.042 0.000 0.746 43 E HN -0.557 7.844 8.360 0.072 0.002 0.452 44 N N -1.501 117.264 118.700 0.108 0.000 2.589 44 N HA 0.066 4.901 4.740 0.158 0.000 0.232 44 N C -0.658 175.108 175.510 0.427 0.000 1.015 44 N CA -0.683 52.479 53.050 0.187 0.000 0.931 44 N CB -0.011 38.547 38.487 0.117 0.000 1.150 44 N HN -0.679 7.667 8.380 0.059 0.070 0.512 45 K N 2.289 122.904 120.400 0.358 0.000 2.168 45 K HA 0.016 4.796 4.320 0.767 0.000 0.201 45 K C 0.010 176.712 176.600 0.171 0.000 1.049 45 K CA 1.615 58.138 56.287 0.393 0.000 0.974 45 K CB 1.056 33.663 32.500 0.178 0.000 0.792 45 K HN -0.044 8.341 8.250 0.226 0.000 0.463 46 Q N -2.547 117.327 119.800 0.123 0.000 2.299 46 Q HA -0.198 4.101 4.340 -0.069 0.000 0.246 46 Q C 1.058 177.119 176.000 0.100 0.000 0.935 46 Q CA 0.666 56.487 55.803 0.030 0.000 0.887 46 Q CB 0.813 29.566 28.738 0.025 0.000 1.223 46 Q HN -0.371 7.983 8.270 0.140 0.000 0.439 47 G N 3.368 112.184 108.800 0.027 0.000 4.391 47 G HA2 -0.328 3.645 3.960 0.022 0.000 0.210 47 G HA3 -0.328 3.722 3.960 0.151 0.000 0.210 47 G C 0.199 175.170 174.900 0.119 0.000 1.547 47 G CA 0.442 45.591 45.100 0.083 0.000 1.103 47 G HN 0.231 8.493 8.290 -0.047 0.000 0.637 48 W N 2.323 123.700 121.300 0.127 0.000 2.388 48 W HA -0.039 4.713 4.660 0.152 0.000 0.294 48 W C 1.215 177.837 176.519 0.172 0.000 1.212 48 W CA 1.936 59.414 57.345 0.221 0.000 1.271 48 W CB -0.622 29.118 29.460 0.468 0.000 1.126 48 W HN -0.512 8.026 8.180 0.598 0.000 0.535 49 Q N 0.033 119.174 119.800 -1.099 0.000 2.084 49 Q HA -0.444 3.045 4.340 -1.418 0.000 0.202 49 Q C 2.637 178.390 176.000 -0.411 0.000 0.978 49 Q CA 3.494 58.598 55.803 -1.166 0.000 0.844 49 Q CB -0.707 27.283 28.738 -1.247 0.000 0.898 49 Q HN -0.507 7.030 8.270 -1.221 0.000 0.426 50 N N -0.731 117.829 118.700 -0.233 0.000 2.216 50 N HA -0.305 4.455 4.740 0.033 0.000 0.183 50 N C 2.361 177.955 175.510 0.139 0.000 1.017 50 N CA 3.675 56.727 53.050 0.003 0.000 0.861 50 N CB -0.194 38.287 38.487 -0.011 0.000 0.986 50 N HN 0.300 8.522 8.380 -0.263 0.000 0.428 51 S N 1.510 117.203 115.700 -0.011 0.000 2.370 51 S HA -0.299 4.130 4.470 -0.069 0.000 0.226 51 S C 1.515 176.110 174.600 -0.009 0.000 1.033 51 S CA 3.590 61.753 58.200 -0.063 0.000 1.011 51 S CB -0.083 62.968 63.200 -0.248 0.000 0.852 51 S HN -0.417 7.859 8.310 -0.057 0.000 0.457 52 I N 2.094 122.680 120.570 0.026 0.000 2.127 52 I HA -0.440 3.724 4.170 -0.010 0.000 0.241 52 I C 1.905 177.961 176.117 -0.101 0.000 1.075 52 I CA 2.230 63.527 61.300 -0.005 0.000 1.334 52 I CB -1.361 36.662 38.000 0.038 0.000 1.040 52 I HN -0.538 7.701 8.210 0.048 0.000 0.405 53 R N -1.278 119.191 120.500 -0.052 0.000 2.073 53 R HA -0.419 3.752 4.340 -0.281 0.000 0.234 53 R C 2.580 178.768 176.300 -0.187 0.000 1.134 53 R CA 4.009 60.008 56.100 -0.169 0.000 0.952 53 R CB -0.504 29.714 30.300 -0.137 0.000 0.850 53 R HN -0.724 7.576 8.270 0.049 0.000 0.433 54 H N -1.015 118.006 119.070 -0.082 0.000 2.387 54 H HA -0.274 4.263 4.556 -0.033 0.000 0.299 54 H C 2.325 177.621 175.328 -0.054 0.000 1.099 54 H CA 4.328 60.344 56.048 -0.054 0.000 1.315 54 H CB -0.448 29.283 29.762 -0.052 0.000 1.380 54 H HN -0.134 8.242 8.280 0.160 0.000 0.513 55 N N -0.086 118.640 118.700 0.045 0.000 2.120 55 N HA -0.325 4.447 4.740 0.054 0.000 0.188 55 N C 2.238 177.737 175.510 -0.018 0.000 1.024 55 N CA 3.411 56.472 53.050 0.017 0.000 0.852 55 N CB 0.258 38.743 38.487 -0.003 0.000 1.003 55 N HN 0.242 8.455 8.380 0.044 0.194 0.424 56 L N -1.082 120.035 121.223 -0.177 0.000 2.046 56 L HA -0.288 3.886 4.340 -0.276 0.000 0.208 56 L C 1.825 178.672 176.870 -0.037 0.000 1.077 56 L CA 3.012 57.658 54.840 -0.323 0.000 0.747 56 L CB -0.111 41.414 42.059 -0.890 0.000 0.896 56 L HN 0.306 8.211 8.230 -0.215 0.197 0.432 57 S N -1.706 113.989 115.700 -0.008 0.000 2.355 57 S HA -0.195 4.394 4.470 0.198 0.000 0.222 57 S C 1.796 176.466 174.600 0.117 0.000 1.031 57 S CA 2.805 61.066 58.200 0.100 0.000 0.993 57 S CB 0.415 63.636 63.200 0.035 0.000 0.859 57 S HN -0.407 7.855 8.310 -0.081 0.000 0.453 58 L N -0.824 120.455 121.223 0.095 0.000 2.093 58 L HA -0.265 4.128 4.340 0.089 0.000 0.208 58 L C 0.414 177.357 176.870 0.121 0.000 1.085 58 L CA 2.213 57.112 54.840 0.098 0.000 0.755 58 L CB 0.119 42.230 42.059 0.086 0.000 0.904 58 L HN -0.297 7.978 8.230 0.075 0.000 0.435 59 N N -1.375 117.422 118.700 0.162 0.000 2.420 59 N HA -0.136 4.685 4.740 0.135 0.000 0.262 59 N C -0.170 175.477 175.510 0.228 0.000 1.144 59 N CA 0.822 53.994 53.050 0.202 0.000 0.952 59 N CB 0.248 38.941 38.487 0.343 0.000 1.081 59 N HN -0.209 8.263 8.380 0.153 0.000 0.480 60 E N 2.402 122.680 120.200 0.130 0.000 2.479 60 E HA -0.020 4.436 4.350 0.175 0.000 0.193 60 E C 0.120 176.753 176.600 0.054 0.000 1.049 60 E CA 1.441 57.912 56.400 0.117 0.000 0.870 60 E CB 0.077 29.820 29.700 0.071 0.000 0.944 60 E HN 0.285 8.697 8.360 0.087 0.000 0.492 61 C N -1.922 117.341 119.300 -0.062 0.000 2.425 61 C HA -0.172 4.190 4.460 -0.163 0.000 0.277 61 C C 0.411 175.222 174.990 -0.299 0.000 1.280 61 C CA 1.251 60.106 59.018 -0.272 0.000 1.744 61 C CB -0.484 26.937 27.740 -0.532 0.000 1.989 61 C HN 0.163 8.305 8.230 -0.034 0.068 0.491 62 F N -3.065 116.971 119.950 0.144 0.000 2.410 62 F HA -0.029 4.694 4.527 0.165 -0.097 0.334 62 F C 0.140 176.057 175.800 0.195 0.000 1.134 62 F CA 0.585 58.713 58.000 0.212 0.000 1.227 62 F CB 0.849 40.059 39.000 0.350 0.000 1.194 62 F HN -0.824 7.458 8.300 -0.019 0.007 0.571 63 V N 1.957 122.058 119.914 0.312 0.000 2.417 63 V HA 0.223 4.394 4.120 0.085 0.000 0.291 63 V C -0.380 175.667 176.094 -0.078 0.000 1.024 63 V CA -1.746 60.615 62.300 0.101 0.000 0.861 63 V CB 0.982 32.839 31.823 0.055 0.000 0.985 63 V HN 0.756 9.160 8.190 0.356 0.000 0.436 64 K N 6.558 126.794 120.400 -0.274 0.000 2.355 64 K HA -0.040 3.568 4.320 -1.186 0.000 0.270 64 K C -0.558 175.812 176.600 -0.383 0.000 1.003 64 K CA 1.056 56.956 56.287 -0.644 0.000 0.957 64 K CB 0.570 32.728 32.500 -0.570 0.000 0.939 64 K HN 0.308 8.461 8.250 -0.162 0.000 0.482 65 V N 4.141 123.802 119.914 -0.420 0.000 2.467 65 V HA 0.353 4.377 4.120 -0.161 0.000 0.260 65 V C -2.273 173.659 176.094 -0.270 0.000 0.963 65 V CA -3.463 58.707 62.300 -0.216 0.000 0.856 65 V CB -0.124 31.659 31.823 -0.067 0.000 1.087 65 V HN 0.126 7.935 8.190 -0.636 0.000 0.467 66 P HA -0.040 4.163 4.420 -0.361 0.000 0.270 66 P C -0.617 176.519 177.300 -0.272 0.000 1.221 66 P CA -0.071 62.856 63.100 -0.288 0.000 0.788 66 P CB 0.457 32.041 31.700 -0.193 0.000 0.904 67 R N 0.822 121.138 120.500 -0.306 0.000 2.583 67 R HA 0.014 4.270 4.340 -0.140 0.000 0.268 67 R C -0.632 175.617 176.300 -0.086 0.000 1.101 67 R CA -1.011 54.970 56.100 -0.197 0.000 1.180 67 R CB 1.010 31.188 30.300 -0.203 0.000 1.128 67 R HN 0.226 8.305 8.270 -0.319 0.000 0.568 68 D N 0.070 120.455 120.400 -0.026 0.000 2.377 68 D HA -0.015 4.609 4.640 -0.027 0.000 0.245 68 D C 0.076 176.363 176.300 -0.022 0.000 1.196 68 D CA -0.832 53.158 54.000 -0.018 0.000 0.962 68 D CB 0.466 41.269 40.800 0.005 0.000 1.127 68 D HN -0.114 8.262 8.370 0.010 0.000 0.471 69 D N -1.192 119.196 120.400 -0.020 0.000 2.144 69 D HA -0.254 4.370 4.640 -0.025 0.000 0.199 69 D C 0.883 177.177 176.300 -0.011 0.000 0.984 69 D CA 2.230 56.219 54.000 -0.019 0.000 0.834 69 D CB 0.037 40.828 40.800 -0.016 0.000 0.955 69 D HN 0.183 8.542 8.370 -0.018 0.000 0.465 70 K N -2.606 117.792 120.400 -0.004 0.000 2.063 70 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 70 K C 0.580 177.183 176.600 0.005 0.000 1.048 70 K CA 1.162 57.450 56.287 0.002 0.000 0.928 70 K CB 0.117 32.620 32.500 0.006 0.000 0.713 70 K HN -0.177 8.059 8.250 -0.003 0.012 0.442 71 K N -0.765 119.641 120.400 0.009 0.000 2.185 71 K HA 0.243 4.575 4.320 0.020 0.000 0.271 71 K C -2.207 174.393 176.600 -0.000 0.000 1.013 71 K CA -2.688 53.609 56.287 0.016 0.000 0.943 71 K CB -0.421 32.102 32.500 0.039 0.000 0.998 71 K HN -0.571 7.958 8.250 0.008 -0.274 0.468 72 P HA -0.049 4.364 4.420 -0.010 0.000 0.266 72 P C 0.186 177.470 177.300 -0.027 0.000 1.195 72 P CA -0.255 62.840 63.100 -0.008 0.000 0.768 72 P CB 0.601 32.302 31.700 0.002 0.000 0.838 73 G N 1.457 110.236 108.800 -0.036 0.000 2.778 73 G HA2 -0.062 3.848 3.960 -0.084 0.000 0.287 73 G HA3 -0.062 3.865 3.960 -0.054 0.000 0.287 73 G C -1.190 173.675 174.900 -0.057 0.000 0.747 73 G CA -0.210 44.855 45.100 -0.060 0.000 1.961 73 G HN 0.220 8.494 8.290 -0.028 0.000 0.539 74 K N 4.514 124.873 120.400 -0.069 0.000 2.244 74 K HA 0.161 4.463 4.320 -0.030 0.000 0.260 74 K C 0.545 177.096 176.600 -0.082 0.000 0.951 74 K CA -0.946 55.314 56.287 -0.046 0.000 0.826 74 K CB 1.676 34.173 32.500 -0.006 0.000 1.108 74 K HN -0.372 7.801 8.250 -0.087 0.025 0.433 75 G N 4.397 113.170 108.800 -0.045 0.000 2.549 75 G HA2 -0.399 3.562 3.960 0.001 0.000 0.338 75 G HA3 -0.399 3.573 3.960 0.019 0.000 0.338 75 G C -1.677 173.135 174.900 -0.148 0.000 1.342 75 G CA 0.424 45.505 45.100 -0.031 0.000 0.935 75 G HN 0.186 8.463 8.290 -0.021 0.000 0.534 76 S N -1.013 114.598 115.700 -0.148 0.000 2.535 76 S HA 0.108 4.230 4.470 -0.580 0.000 0.272 76 S C -1.942 172.468 174.600 -0.316 0.000 1.149 76 S CA -0.729 57.237 58.200 -0.390 0.000 0.888 76 S CB 1.407 64.364 63.200 -0.406 0.000 1.110 76 S HN -0.114 8.208 8.310 0.020 0.000 0.463 77 Y N 2.471 122.668 120.300 -0.171 0.000 2.326 77 Y HA 0.017 4.806 4.550 0.074 -0.195 0.333 77 Y C -0.429 175.311 175.900 -0.266 0.000 1.240 77 Y CA -1.656 56.396 58.100 -0.080 0.000 1.365 77 Y CB 0.753 39.186 38.460 -0.044 0.000 1.289 77 Y HN -0.495 7.284 8.280 -0.834 0.000 0.548 78 W N -2.665 118.712 121.300 0.128 0.000 2.666 78 W HA 0.328 5.029 4.660 0.069 0.000 0.334 78 W C -0.303 176.260 176.519 0.074 0.000 1.051 78 W CA -1.029 56.349 57.345 0.056 0.000 1.224 78 W CB 3.384 32.814 29.460 -0.049 0.000 1.405 78 W HN 0.371 8.820 8.180 0.448 0.000 0.513 79 T N -0.247 114.492 114.554 0.309 0.000 2.883 79 T HA 0.411 4.888 4.350 0.211 0.000 0.296 79 T C -0.961 173.927 174.700 0.313 0.000 1.117 79 T CA -2.307 59.935 62.100 0.236 0.000 1.006 79 T CB 2.167 71.113 68.868 0.130 0.000 1.191 79 T HN 0.102 8.526 8.240 0.306 0.000 0.508 80 L N 1.744 123.109 121.223 0.236 0.000 2.685 80 L HA 0.317 4.788 4.340 0.219 0.000 0.233 80 L C -1.301 175.612 176.870 0.072 0.000 1.173 80 L CA 0.190 55.134 54.840 0.174 0.000 0.961 80 L CB -0.236 41.898 42.059 0.125 0.000 1.217 80 L HN 0.406 8.742 8.230 0.175 0.000 0.478 81 D N -2.441 118.007 120.400 0.081 0.000 2.661 81 D HA 0.284 4.945 4.640 0.034 0.000 0.228 81 D C -1.932 174.397 176.300 0.049 0.000 1.210 81 D CA -2.419 51.611 54.000 0.049 0.000 0.826 81 D CB 3.231 44.058 40.800 0.044 0.000 1.542 81 D HN -0.885 7.468 8.370 0.107 0.081 0.447 82 P HA 0.016 4.453 4.420 0.028 0.000 0.333 82 P C -0.778 176.545 177.300 0.038 0.000 1.343 82 P CA -0.608 62.512 63.100 0.033 0.000 0.761 82 P CB 0.860 32.578 31.700 0.029 0.000 1.701 83 D N -0.688 119.736 120.400 0.040 0.000 2.600 83 D HA -0.037 4.637 4.640 0.057 0.000 0.226 83 D C -0.668 175.684 176.300 0.086 0.000 1.119 83 D CA -0.345 53.691 54.000 0.061 0.000 1.051 83 D CB -1.782 39.053 40.800 0.059 0.000 1.106 83 D HN 0.087 8.477 8.370 0.032 0.000 0.491 84 S N 2.203 117.941 115.700 0.063 0.000 2.858 84 S HA -0.161 4.345 4.470 0.059 0.000 0.328 84 S C -0.069 174.564 174.600 0.055 0.000 1.149 84 S CA 0.587 58.819 58.200 0.053 0.000 1.421 84 S CB -0.189 63.028 63.200 0.028 0.000 1.461 84 S HN -0.194 8.097 8.310 0.049 0.048 0.587 85 Y N 7.949 128.231 120.300 -0.030 0.000 2.314 85 Y HA -0.178 4.354 4.550 -0.030 0.000 0.294 85 Y C 0.256 176.119 175.900 -0.061 0.000 1.119 85 Y CA 2.123 60.200 58.100 -0.038 0.000 1.179 85 Y CB 0.829 39.267 38.460 -0.036 0.000 1.025 85 Y HN -0.027 8.359 8.280 0.193 0.010 0.541 86 N N -2.651 116.058 118.700 0.015 0.000 2.387 86 N HA 0.204 4.831 4.740 -0.188 0.000 0.259 86 N C -1.418 173.956 175.510 -0.226 0.000 1.369 86 N CA -0.514 52.461 53.050 -0.125 0.000 0.867 86 N CB 1.241 39.691 38.487 -0.062 0.000 1.341 86 N HN -0.029 8.401 8.380 0.084 0.000 0.495 87 M N -0.126 119.400 119.600 -0.123 0.000 2.245 87 M HA -0.114 4.316 4.480 -0.083 0.000 0.335 87 M C -0.107 176.120 176.300 -0.121 0.000 1.155 87 M CA 0.338 55.589 55.300 -0.082 0.000 1.055 87 M CB -0.334 32.283 32.600 0.029 0.000 1.670 87 M HN -0.394 7.858 8.290 -0.065 0.000 0.447 88 F N 2.791 122.758 119.950 0.029 0.000 1.988 88 F HA -0.250 4.287 4.527 0.016 0.000 0.302 88 F C 1.199 177.022 175.800 0.038 0.000 1.375 88 F CA 1.806 59.819 58.000 0.021 0.000 1.186 88 F CB -0.386 38.619 39.000 0.009 0.000 0.932 88 F HN -0.007 8.431 8.300 0.230 0.000 0.523 89 E N -3.226 117.145 120.200 0.284 0.000 2.437 89 E HA -0.046 4.438 4.350 0.224 0.000 0.195 89 E C -1.234 175.472 176.600 0.177 0.000 1.029 89 E CA -0.053 56.463 56.400 0.193 0.000 0.948 89 E CB -0.416 29.348 29.700 0.107 0.000 1.082 89 E HN 0.073 8.641 8.360 0.347 0.000 0.456 90 N N -0.109 118.689 118.700 0.164 0.000 2.389 90 N HA 0.117 4.920 4.740 0.105 0.000 0.237 90 N C -0.639 174.927 175.510 0.094 0.000 1.148 90 N CA 0.432 53.553 53.050 0.118 0.000 0.854 90 N CB -0.199 38.357 38.487 0.115 0.000 1.115 90 N HN -0.182 8.230 8.380 0.194 0.085 0.492 91 G N -0.708 108.155 108.800 0.105 0.000 3.551 91 G HA2 0.129 4.114 3.960 0.042 0.000 0.174 91 G HA3 0.129 4.116 3.960 0.046 0.000 0.174 91 G C -1.763 173.164 174.900 0.045 0.000 1.280 91 G CA -0.046 45.090 45.100 0.060 0.000 1.236 91 G HN -0.242 8.026 8.290 0.149 0.112 0.731 92 S N 0.683 116.390 115.700 0.013 0.000 2.720 92 S HA 0.186 4.536 4.470 -0.200 0.000 0.278 92 S C -0.639 173.899 174.600 -0.103 0.000 1.172 92 S CA -0.541 57.585 58.200 -0.123 0.000 1.019 92 S CB 0.594 63.699 63.200 -0.159 0.000 1.049 92 S HN -0.239 8.083 8.310 0.021 0.000 0.483 93 F N 3.586 123.528 119.950 -0.013 0.000 2.404 93 F HA 0.376 4.885 4.527 -0.031 0.000 0.358 93 F C -0.328 175.461 175.800 -0.019 0.000 1.120 93 F CA -0.875 57.113 58.000 -0.019 0.000 1.144 93 F CB -0.146 38.851 39.000 -0.006 0.000 1.133 93 F HN -0.085 7.741 8.300 -0.791 0.000 0.495 94 L N 0.000 121.220 121.223 -0.004 0.000 2.949 94 L HA 0.000 4.263 4.340 -0.128 0.000 0.249 94 L CA 0.000 54.816 54.840 -0.039 0.000 0.813 94 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 94 L HN 0.000 8.245 8.230 0.025 0.000 0.502