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 1se9_1_A DATA FIRST_RESID 1 DATA SEQUENCE EAEVHNQLEI KFRLTDGSDI GPKAFPDATT VSALKETVIS EWPREKENGP DATA SEQUENCE KTVKEVKLIS AGKVLENSKT VKDYRSPVSN LAGAVTTMHV IIQAPVTEKE DATA SEQUENCE K 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 E HA 0.000 4.359 4.350 0.016 0.000 0.291 1 E C 0.000 176.616 176.600 0.027 0.000 1.382 1 E CA 0.000 56.413 56.400 0.021 0.000 0.976 1 E CB 0.000 29.717 29.700 0.028 0.000 0.812 2 A N 1.971 124.812 122.820 0.035 0.000 2.316 2 A HA 0.274 4.608 4.320 0.025 0.000 0.284 2 A C -0.290 177.317 177.584 0.040 0.000 1.115 2 A CA -0.429 51.629 52.037 0.034 0.000 0.812 2 A CB 0.675 19.696 19.000 0.035 0.000 1.064 2 A HN 0.178 8.350 8.150 0.038 0.000 0.489 3 E N 2.289 122.502 120.200 0.021 0.000 2.344 3 E HA -0.113 4.244 4.350 0.011 0.000 0.270 3 E C -0.067 176.529 176.600 -0.006 0.000 1.021 3 E CA -0.488 55.916 56.400 0.007 0.000 0.887 3 E CB 0.206 29.905 29.700 -0.001 0.000 0.997 3 E HN 0.060 8.430 8.360 0.017 0.000 0.429 4 V N 3.060 122.947 119.914 -0.044 0.000 4.511 4 V HA -0.234 3.758 4.120 -0.213 0.000 0.437 4 V C -1.415 174.637 176.094 -0.070 0.000 0.684 4 V CA 0.592 62.826 62.300 -0.111 0.000 1.739 4 V CB 0.032 31.799 31.823 -0.094 0.000 2.089 4 V HN 0.315 8.477 8.190 -0.046 0.000 0.487 5 H N 6.883 125.944 119.070 -0.014 0.000 3.216 5 H HA 0.037 4.616 4.556 -0.015 -0.032 0.263 5 H C -1.672 173.646 175.328 -0.018 0.000 1.601 5 H CA -1.124 54.912 56.048 -0.019 0.000 1.509 5 H CB -1.908 27.836 29.762 -0.031 0.000 1.759 5 H HN 0.217 8.208 8.280 -0.481 0.000 0.533 6 N N 4.903 123.643 118.700 0.067 0.000 2.800 6 N HA 0.233 5.012 4.740 0.066 0.000 0.240 6 N C -1.103 174.438 175.510 0.051 0.000 1.096 6 N CA -0.444 52.634 53.050 0.047 0.000 0.877 6 N CB -0.294 38.199 38.487 0.010 0.000 1.138 6 N HN 0.083 8.450 8.380 0.049 0.042 0.509 7 Q N 0.953 120.790 119.800 0.063 0.000 2.633 7 Q HA 0.156 4.527 4.340 0.052 0.000 0.208 7 Q C -0.876 175.160 176.000 0.061 0.000 1.010 7 Q CA -1.633 54.205 55.803 0.058 0.000 0.982 7 Q CB 1.804 30.576 28.738 0.058 0.000 1.334 7 Q HN -0.093 8.224 8.270 0.077 0.000 0.508 8 L N 0.497 121.766 121.223 0.077 0.000 2.275 8 L HA 0.174 4.547 4.340 0.056 0.000 0.288 8 L C -0.232 176.711 176.870 0.122 0.000 1.046 8 L CA -0.384 54.503 54.840 0.077 0.000 0.805 8 L CB 0.209 42.305 42.059 0.062 0.000 1.193 8 L HN -0.021 8.263 8.230 0.090 0.000 0.426 9 E N 3.771 124.027 120.200 0.093 0.000 2.266 9 E HA 0.683 5.343 4.350 0.194 -0.194 0.277 9 E C -0.789 175.876 176.600 0.109 0.000 1.018 9 E CA -0.298 56.175 56.400 0.123 0.000 0.840 9 E CB 1.728 31.459 29.700 0.051 0.000 1.082 9 E HN 0.237 8.631 8.360 0.058 0.000 0.395 10 I N 2.753 123.446 120.570 0.204 0.000 2.545 10 I HA 0.926 5.277 4.170 -0.158 -0.276 0.292 10 I C -1.349 174.643 176.117 -0.208 0.000 1.040 10 I CA -1.593 59.637 61.300 -0.116 0.000 1.068 10 I CB 3.173 40.833 38.000 -0.566 0.000 1.251 10 I HN 0.922 9.421 8.210 0.480 0.000 0.424 11 K N 3.140 123.345 120.400 -0.325 0.000 2.328 11 K HA 0.544 4.641 4.320 -0.372 0.000 0.246 11 K C -1.987 174.363 176.600 -0.417 0.000 0.955 11 K CA -2.022 54.073 56.287 -0.320 0.000 0.817 11 K CB 3.409 35.853 32.500 -0.092 0.000 1.208 11 K HN 0.905 8.992 8.250 -0.271 0.000 0.432 12 F N 0.573 120.550 119.950 0.045 0.000 2.404 12 F HA 0.678 5.386 4.527 -0.006 -0.184 0.354 12 F C -0.057 175.770 175.800 0.046 0.000 1.122 12 F CA -1.532 56.491 58.000 0.040 0.000 1.080 12 F CB 1.546 40.607 39.000 0.101 0.000 1.131 12 F HN -0.164 8.190 8.300 0.091 0.000 0.471 13 R N 2.623 123.228 120.500 0.174 0.000 2.343 13 R HA 0.524 5.097 4.340 0.151 -0.142 0.320 13 R C -0.691 175.761 176.300 0.253 0.000 0.956 13 R CA -1.259 54.933 56.100 0.153 0.000 0.836 13 R CB 1.930 32.256 30.300 0.043 0.000 1.151 13 R HN 1.092 9.317 8.270 0.112 0.112 0.450 14 L N 4.503 125.862 121.223 0.227 0.000 2.452 14 L HA 0.300 4.978 4.340 0.265 -0.180 0.267 14 L C 2.026 179.015 176.870 0.198 0.000 1.188 14 L CA 0.148 55.125 54.840 0.229 0.000 0.821 14 L CB 0.134 42.304 42.059 0.185 0.000 1.102 14 L HN 1.001 9.237 8.230 0.178 0.100 0.470 15 T N 1.875 116.516 114.554 0.145 0.000 2.897 15 T HA -0.287 4.062 4.350 -0.000 0.000 0.271 15 T C 0.583 175.311 174.700 0.046 0.000 1.084 15 T CA 3.167 65.299 62.100 0.052 0.000 1.123 15 T CB 0.124 69.001 68.868 0.015 0.000 0.865 15 T HN 0.487 8.820 8.240 0.155 0.000 0.496 16 D N -2.923 117.516 120.400 0.066 0.000 2.349 16 D HA -0.069 4.590 4.640 0.032 0.000 0.224 16 D C 0.782 177.110 176.300 0.047 0.000 1.029 16 D CA 0.045 54.073 54.000 0.045 0.000 0.879 16 D CB -0.152 40.671 40.800 0.039 0.000 0.906 16 D HN -0.214 8.162 8.370 0.090 0.048 0.528 17 G N -0.275 108.568 108.800 0.072 0.000 2.176 17 G HA2 -0.338 3.681 3.960 0.098 0.000 0.232 17 G HA3 -0.338 3.654 3.960 0.052 0.000 0.232 17 G C -0.928 174.006 174.900 0.057 0.000 0.986 17 G CA -0.020 45.123 45.100 0.071 0.000 0.643 17 G HN 0.088 8.244 8.290 0.097 0.192 0.522 18 S N 1.467 117.198 115.700 0.051 0.000 2.554 18 S HA 0.142 4.624 4.470 0.021 0.000 0.278 18 S C -1.575 173.056 174.600 0.051 0.000 1.242 18 S CA -0.185 58.032 58.200 0.029 0.000 1.051 18 S CB 1.290 64.484 63.200 -0.008 0.000 0.986 18 S HN -0.707 7.702 8.310 0.058 -0.064 0.502 19 D N 1.001 121.426 120.400 0.042 0.000 2.433 19 D HA 0.625 5.477 4.640 0.102 -0.151 0.236 19 D C -1.293 175.047 176.300 0.066 0.000 1.026 19 D CA -1.488 52.552 54.000 0.067 0.000 0.884 19 D CB 3.236 44.064 40.800 0.047 0.000 1.384 19 D HN -0.066 8.319 8.370 0.025 0.000 0.477 20 I N -0.746 119.899 120.570 0.125 0.000 2.460 20 I HA 0.161 4.382 4.170 0.084 0.000 0.298 20 I C 0.413 176.608 176.117 0.129 0.000 0.989 20 I CA -1.040 60.348 61.300 0.146 0.000 1.173 20 I CB 2.423 40.591 38.000 0.279 0.000 1.338 20 I HN 0.769 8.971 8.210 0.171 0.110 0.456 21 G N 3.571 112.427 108.800 0.094 0.000 2.391 21 G HA2 -0.071 3.914 3.960 0.042 0.000 0.234 21 G HA3 -0.071 3.919 3.960 0.051 0.000 0.234 21 G C -1.598 173.345 174.900 0.071 0.000 1.284 21 G CA -1.275 43.863 45.100 0.063 0.000 0.873 21 G HN 0.249 8.588 8.290 0.082 0.000 0.549 22 P HA -0.038 4.516 4.420 0.011 -0.128 0.271 22 P C -1.366 175.940 177.300 0.011 0.000 1.218 22 P CA -0.844 62.268 63.100 0.020 0.000 0.780 22 P CB 1.180 32.881 31.700 0.002 0.000 0.901 23 K N 2.419 122.821 120.400 0.003 0.000 2.395 23 K HA 0.402 4.619 4.320 -0.172 0.000 0.247 23 K C -1.882 174.536 176.600 -0.305 0.000 0.973 23 K CA -2.137 54.019 56.287 -0.218 0.000 0.828 23 K CB 3.962 36.207 32.500 -0.425 0.000 1.272 23 K HN 0.537 8.861 8.250 0.124 0.000 0.439 24 A N 2.105 124.710 122.820 -0.358 0.000 2.320 24 A HA 0.069 4.370 4.320 -0.032 0.000 0.287 24 A C -1.323 176.041 177.584 -0.367 0.000 1.181 24 A CA -0.223 51.691 52.037 -0.205 0.000 0.831 24 A CB -0.008 18.938 19.000 -0.091 0.000 1.102 24 A HN 0.255 8.192 8.150 -0.356 0.000 0.513 25 F N 3.225 123.166 119.950 -0.016 0.000 2.499 25 F HA 0.350 4.879 4.527 0.004 0.000 0.333 25 F C -2.211 173.594 175.800 0.008 0.000 1.138 25 F CA -2.472 55.527 58.000 -0.002 0.000 0.945 25 F CB 3.219 42.215 39.000 -0.006 0.000 1.181 25 F HN 0.805 9.136 8.300 0.258 0.124 0.435 26 P HA -0.055 4.420 4.420 0.092 0.000 0.269 26 P C -0.025 177.349 177.300 0.123 0.000 1.209 26 P CA -0.116 63.051 63.100 0.113 0.000 0.776 26 P CB 0.587 32.335 31.700 0.079 0.000 0.876 27 D N 2.338 122.791 120.400 0.090 0.000 2.218 27 D HA -0.339 4.352 4.640 0.086 0.000 0.204 27 D C 1.377 177.722 176.300 0.075 0.000 0.976 27 D CA 3.887 57.934 54.000 0.078 0.000 0.853 27 D CB -0.301 40.533 40.800 0.057 0.000 0.939 27 D HN 0.426 8.842 8.370 0.076 0.000 0.481 28 A N -3.656 119.206 122.820 0.069 0.000 2.235 28 A HA -0.065 4.286 4.320 0.053 0.000 0.208 28 A C 0.180 177.807 177.584 0.072 0.000 1.172 28 A CA 0.325 52.398 52.037 0.060 0.000 0.786 28 A CB -0.323 18.705 19.000 0.047 0.000 0.804 28 A HN -0.152 8.001 8.150 0.068 0.037 0.479 29 T N 3.245 117.858 114.554 0.098 0.000 2.916 29 T HA -0.107 4.303 4.350 0.100 0.000 0.303 29 T C -0.428 174.331 174.700 0.100 0.000 1.025 29 T CA 0.982 63.152 62.100 0.116 0.000 1.142 29 T CB 0.547 69.530 68.868 0.192 0.000 0.947 29 T HN -0.547 7.562 8.240 0.108 0.196 0.544 30 T N 1.714 116.320 114.554 0.086 0.000 2.904 30 T HA -0.028 4.369 4.350 0.078 0.000 0.290 30 T C 1.190 175.934 174.700 0.074 0.000 1.018 30 T CA -1.025 61.120 62.100 0.075 0.000 1.075 30 T CB 1.333 70.236 68.868 0.057 0.000 0.986 30 T HN -0.072 8.218 8.240 0.083 0.000 0.523 31 V N 3.699 123.655 119.914 0.069 0.000 2.594 31 V HA -0.487 3.644 4.120 0.018 0.000 0.253 31 V C 1.553 177.661 176.094 0.024 0.000 1.069 31 V CA 3.951 66.273 62.300 0.037 0.000 1.082 31 V CB -0.670 31.178 31.823 0.041 0.000 0.680 31 V HN 1.027 9.160 8.190 0.087 0.109 0.469 32 S N 1.041 116.759 115.700 0.031 0.000 2.359 32 S HA -0.433 4.039 4.470 0.004 0.000 0.224 32 S C 1.149 175.765 174.600 0.028 0.000 1.035 32 S CA 4.435 62.647 58.200 0.020 0.000 1.018 32 S CB -0.713 62.500 63.200 0.021 0.000 0.876 32 S HN -0.541 7.775 8.310 0.041 0.018 0.448 33 A N 0.874 123.726 122.820 0.053 0.000 1.969 33 A HA -0.123 4.231 4.320 0.057 0.000 0.218 33 A C 1.925 179.578 177.584 0.115 0.000 1.169 33 A CA 2.656 54.739 52.037 0.076 0.000 0.635 33 A CB -0.684 18.369 19.000 0.089 0.000 0.810 33 A HN -0.606 7.501 8.150 0.056 0.077 0.445 34 L N 0.010 121.305 121.223 0.120 0.000 2.017 34 L HA -0.309 4.219 4.340 0.312 0.000 0.208 34 L C 1.442 178.355 176.870 0.070 0.000 1.073 34 L CA 2.770 57.699 54.840 0.148 0.000 0.745 34 L CB -0.422 41.655 42.059 0.031 0.000 0.894 34 L HN -0.169 8.032 8.230 0.090 0.083 0.432 35 K N -1.241 119.156 120.400 -0.005 0.000 2.057 35 K HA -0.420 3.818 4.320 -0.136 0.000 0.207 35 K C 2.285 178.843 176.600 -0.071 0.000 1.049 35 K CA 3.534 59.775 56.287 -0.077 0.000 0.931 35 K CB -0.238 32.220 32.500 -0.070 0.000 0.714 35 K HN 0.300 8.440 8.250 0.005 0.114 0.440 36 E N -1.745 118.446 120.200 -0.016 0.000 2.085 36 E HA -0.284 4.051 4.350 -0.025 0.000 0.194 36 E C 2.466 179.077 176.600 0.018 0.000 0.994 36 E CA 2.939 59.337 56.400 -0.003 0.000 0.801 36 E CB -0.420 29.292 29.700 0.019 0.000 0.743 36 E HN -0.184 8.179 8.360 0.004 0.000 0.453 37 T N 2.215 116.812 114.554 0.071 0.000 2.720 37 T HA -0.394 4.019 4.350 0.104 0.000 0.268 37 T C 1.892 176.633 174.700 0.068 0.000 1.037 37 T CA 4.553 66.729 62.100 0.127 0.000 1.144 37 T CB -0.121 68.939 68.868 0.320 0.000 0.864 37 T HN 0.071 8.177 8.240 0.093 0.189 0.444 38 V N 1.367 121.240 119.914 -0.068 0.000 2.343 38 V HA -0.410 3.577 4.120 -0.223 0.000 0.247 38 V C 1.711 177.783 176.094 -0.037 0.000 1.051 38 V CA 4.151 66.326 62.300 -0.209 0.000 1.036 38 V CB -1.005 30.528 31.823 -0.483 0.000 0.654 38 V HN -0.484 7.651 8.190 -0.076 0.010 0.451 39 I N -1.692 118.843 120.570 -0.060 0.000 2.361 39 I HA -0.353 3.794 4.170 -0.038 0.000 0.251 39 I C 1.613 177.768 176.117 0.064 0.000 1.133 39 I CA 1.965 63.254 61.300 -0.019 0.000 1.413 39 I CB -1.648 36.321 38.000 -0.052 0.000 1.073 39 I HN -0.470 7.603 8.210 -0.087 0.085 0.424 40 S N -2.038 113.695 115.700 0.055 0.000 2.414 40 S HA -0.124 4.380 4.470 0.056 0.000 0.227 40 S C 0.987 175.638 174.600 0.086 0.000 1.022 40 S CA 2.154 60.392 58.200 0.063 0.000 0.958 40 S CB 0.203 63.432 63.200 0.048 0.000 0.797 40 S HN -0.518 7.705 8.310 0.038 0.109 0.493 41 E N -0.384 119.882 120.200 0.111 0.000 2.112 41 E HA -0.045 4.356 4.350 0.085 0.000 0.190 41 E C 0.341 177.021 176.600 0.133 0.000 0.979 41 E CA 0.431 56.901 56.400 0.117 0.000 0.814 41 E CB 0.354 30.141 29.700 0.145 0.000 0.762 41 E HN -0.848 7.472 8.360 0.107 0.105 0.460 42 W N 1.501 122.777 121.300 -0.041 0.000 2.253 42 W HA 0.064 4.703 4.660 -0.035 0.000 0.322 42 W C -2.417 174.087 176.519 -0.025 0.000 1.342 42 W CA -1.605 55.715 57.345 -0.042 0.000 1.218 42 W CB 0.398 29.817 29.460 -0.068 0.000 1.205 42 W HN -0.088 8.178 8.180 0.316 0.103 0.551 43 P HA 0.026 4.449 4.420 0.006 0.000 0.265 43 P C -0.082 177.283 177.300 0.108 0.000 1.222 43 P CA 0.022 63.110 63.100 -0.019 0.000 0.767 43 P CB 0.433 32.055 31.700 -0.130 0.000 0.801 44 R N 6.421 126.984 120.500 0.104 0.000 2.189 44 R HA -0.365 4.067 4.340 0.155 0.000 0.218 44 R C 0.682 177.024 176.300 0.070 0.000 1.074 44 R CA 2.916 59.078 56.100 0.104 0.000 0.991 44 R CB -0.729 29.613 30.300 0.070 0.000 0.883 44 R HN 0.423 8.738 8.270 0.075 0.000 0.457 45 E N -3.356 116.869 120.200 0.041 0.000 2.418 45 E HA -0.217 4.147 4.350 0.024 0.000 0.197 45 E C -0.039 176.575 176.600 0.023 0.000 1.026 45 E CA 0.462 56.876 56.400 0.023 0.000 0.862 45 E CB -0.955 28.747 29.700 0.005 0.000 0.799 45 E HN 0.343 8.687 8.360 0.034 0.036 0.518 46 K N 1.720 122.141 120.400 0.036 0.000 2.412 46 K HA -0.169 4.152 4.320 0.001 0.000 0.284 46 K C -0.766 175.873 176.600 0.065 0.000 1.046 46 K CA 0.242 56.550 56.287 0.035 0.000 0.999 46 K CB 0.293 32.817 32.500 0.039 0.000 0.941 46 K HN -0.696 7.388 8.250 0.053 0.197 0.474 47 E N 5.754 125.979 120.200 0.042 0.000 2.242 47 E HA 0.078 4.460 4.350 0.053 0.000 0.275 47 E C -0.356 176.276 176.600 0.053 0.000 1.002 47 E CA -0.405 56.022 56.400 0.045 0.000 0.841 47 E CB 1.206 30.922 29.700 0.027 0.000 1.109 47 E HN 0.202 8.577 8.360 0.024 0.000 0.394 48 N N 1.144 119.879 118.700 0.057 0.000 2.621 48 N HA -0.364 4.407 4.740 0.052 0.000 0.269 48 N C -1.922 173.647 175.510 0.098 0.000 1.154 48 N CA 0.840 53.926 53.050 0.060 0.000 0.696 48 N CB -0.349 38.162 38.487 0.040 0.000 0.878 48 N HN 0.325 8.736 8.380 0.051 0.000 0.550 49 G N -1.712 107.166 108.800 0.129 0.000 2.321 49 G HA2 -0.082 3.970 3.960 0.153 0.000 0.298 49 G HA3 -0.082 4.068 3.960 0.316 0.000 0.298 49 G C -3.526 171.483 174.900 0.183 0.000 1.385 49 G CA -0.771 44.452 45.100 0.205 0.000 0.856 49 G HN -0.454 7.899 8.290 0.106 0.000 0.584 50 P HA -0.078 4.483 4.420 -0.168 -0.242 0.272 50 P C -1.464 175.754 177.300 -0.136 0.000 1.248 50 P CA 0.278 63.249 63.100 -0.215 0.000 0.799 50 P CB 0.405 31.676 31.700 -0.715 0.000 0.997 51 K N -8.204 112.054 120.400 -0.237 0.000 1.636 51 K HA 0.046 4.303 4.320 -0.104 0.000 0.111 51 K C -0.786 175.763 176.600 -0.085 0.000 2.185 51 K CA 0.390 56.643 56.287 -0.056 0.000 1.003 51 K CB 0.779 33.373 32.500 0.156 0.000 2.340 51 K HN -0.156 8.055 8.250 -0.268 -0.122 0.365 52 T N -2.134 112.349 114.554 -0.119 0.000 2.944 52 T HA 0.280 4.586 4.350 -0.073 0.000 0.284 52 T C 0.800 175.411 174.700 -0.147 0.000 1.010 52 T CA -2.213 59.828 62.100 -0.099 0.000 1.025 52 T CB 3.115 71.945 68.868 -0.063 0.000 1.079 52 T HN -0.067 8.506 8.240 -0.127 -0.409 0.516 53 V N 2.529 122.376 119.914 -0.112 0.000 2.332 53 V HA -0.429 3.602 4.120 -0.149 0.000 0.248 53 V C 1.017 177.033 176.094 -0.130 0.000 1.055 53 V CA 3.662 65.890 62.300 -0.119 0.000 1.038 53 V CB -0.031 31.747 31.823 -0.076 0.000 0.651 53 V HN 0.406 8.548 8.190 -0.080 0.000 0.450 54 K N -3.966 116.371 120.400 -0.104 0.000 2.366 54 K HA -0.166 4.102 4.320 -0.087 0.000 0.198 54 K C 1.209 177.739 176.600 -0.115 0.000 1.044 54 K CA 2.364 58.595 56.287 -0.093 0.000 0.973 54 K CB -0.905 31.556 32.500 -0.065 0.000 0.767 54 K HN 0.148 8.344 8.250 -0.090 0.000 0.475 55 E N -1.174 118.935 120.200 -0.151 0.000 2.170 55 E HA -0.134 4.143 4.350 -0.122 0.000 0.191 55 E C -0.059 176.404 176.600 -0.229 0.000 0.981 55 E CA 1.339 57.638 56.400 -0.168 0.000 0.830 55 E CB 0.662 30.257 29.700 -0.175 0.000 0.775 55 E HN -0.576 7.633 8.360 -0.161 0.054 0.470 56 V N 0.640 120.370 119.914 -0.306 0.000 2.465 56 V HA -0.056 3.832 4.120 -0.386 0.000 0.279 56 V C -2.212 173.736 176.094 -0.243 0.000 1.045 56 V CA -0.681 61.391 62.300 -0.379 0.000 0.938 56 V CB 1.260 32.721 31.823 -0.604 0.000 0.986 56 V HN -0.958 7.059 8.190 -0.289 0.000 0.467 57 K N 8.598 128.884 120.400 -0.189 0.000 2.274 57 K HA 0.325 4.574 4.320 -0.118 0.000 0.262 57 K C -1.701 174.842 176.600 -0.094 0.000 0.961 57 K CA -2.386 53.830 56.287 -0.119 0.000 0.833 57 K CB 1.747 34.200 32.500 -0.077 0.000 1.102 57 K HN -0.215 7.918 8.250 -0.196 0.000 0.436 58 L N 4.086 125.255 121.223 -0.089 0.000 2.272 58 L HA 0.387 4.845 4.340 -0.006 -0.122 0.289 58 L C -0.826 176.006 176.870 -0.064 0.000 1.032 58 L CA -1.093 53.713 54.840 -0.056 0.000 0.810 58 L CB 0.253 42.267 42.059 -0.075 0.000 1.205 58 L HN 0.669 8.839 8.230 -0.101 0.000 0.422 59 I N 4.047 124.610 120.570 -0.012 0.000 2.478 59 I HA 0.472 4.811 4.170 -0.051 -0.200 0.287 59 I C -1.911 174.213 176.117 0.012 0.000 1.042 59 I CA -1.018 60.278 61.300 -0.008 0.000 1.067 59 I CB 3.243 41.260 38.000 0.028 0.000 1.233 59 I HN 0.974 9.209 8.210 0.041 0.000 0.431 60 S N 5.430 121.112 115.700 -0.030 0.000 2.557 60 S HA 0.374 4.854 4.470 0.017 0.000 0.291 60 S C 0.300 174.928 174.600 0.047 0.000 1.116 60 S CA -1.696 56.498 58.200 -0.010 0.000 0.992 60 S CB 1.768 64.916 63.200 -0.088 0.000 1.028 60 S HN 0.453 8.729 8.310 -0.058 0.000 0.484 61 A N 7.458 130.314 122.820 0.060 0.000 2.861 61 A HA -0.270 4.085 4.320 0.059 0.000 0.261 61 A C -0.269 177.354 177.584 0.064 0.000 1.351 61 A CA 1.205 53.280 52.037 0.065 0.000 0.904 61 A CB -1.695 17.348 19.000 0.072 0.000 1.076 61 A HN 0.785 8.970 8.150 0.058 0.000 0.729 62 G N -5.209 103.629 108.800 0.063 0.000 2.149 62 G HA2 -0.412 3.574 3.960 0.043 0.000 0.235 62 G HA3 -0.412 3.574 3.960 0.043 0.000 0.235 62 G C -1.024 173.907 174.900 0.052 0.000 1.018 62 G CA -0.129 45.000 45.100 0.049 0.000 0.728 62 G HN 0.207 8.484 8.290 0.071 0.056 0.508 63 K N -0.092 120.348 120.400 0.067 0.000 2.507 63 K HA 0.327 4.692 4.320 0.076 0.000 0.252 63 K C -1.555 175.082 176.600 0.062 0.000 0.943 63 K CA -1.471 54.872 56.287 0.093 0.000 0.808 63 K CB 2.871 35.475 32.500 0.173 0.000 1.142 63 K HN -0.529 7.616 8.250 0.064 0.144 0.426 64 V N 7.056 126.999 119.914 0.048 0.000 2.572 64 V HA 0.155 4.436 4.120 -0.033 -0.181 0.291 64 V C -0.647 175.454 176.094 0.011 0.000 1.039 64 V CA -0.554 61.749 62.300 0.004 0.000 1.055 64 V CB 1.067 32.891 31.823 0.002 0.000 0.969 64 V HN 0.465 8.687 8.190 0.054 0.000 0.482 65 L N 8.546 129.696 121.223 -0.121 0.000 2.342 65 L HA -0.077 4.238 4.340 -0.042 0.000 0.285 65 L C -0.170 176.698 176.870 -0.003 0.000 1.095 65 L CA -0.330 54.400 54.840 -0.184 0.000 0.843 65 L CB -0.883 40.864 42.059 -0.519 0.000 1.201 65 L HN 0.673 8.706 8.230 -0.152 0.106 0.445 66 E N 5.489 125.766 120.200 0.128 0.000 2.360 66 E HA -0.059 4.313 4.350 0.038 0.000 0.269 66 E C 1.216 177.863 176.600 0.078 0.000 1.022 66 E CA -0.607 55.843 56.400 0.083 0.000 0.887 66 E CB 1.789 31.542 29.700 0.088 0.000 0.990 66 E HN -0.336 8.178 8.360 0.257 0.000 0.426 67 N N 4.545 123.266 118.700 0.035 0.000 2.381 67 N HA -0.291 4.465 4.740 0.027 0.000 0.182 67 N C 0.531 176.067 175.510 0.043 0.000 1.025 67 N CA 2.860 55.927 53.050 0.028 0.000 0.888 67 N CB -0.641 37.849 38.487 0.005 0.000 0.965 67 N HN 0.414 8.805 8.380 0.019 0.000 0.438 68 S N -2.074 113.653 115.700 0.045 0.000 2.607 68 S HA -0.035 4.453 4.470 0.030 0.000 0.224 68 S C -0.475 174.154 174.600 0.048 0.000 0.969 68 S CA 0.344 58.566 58.200 0.037 0.000 0.927 68 S CB -0.478 62.737 63.200 0.026 0.000 0.772 68 S HN -0.091 8.190 8.310 0.044 0.056 0.533 69 K N 0.196 120.646 120.400 0.083 0.000 2.306 69 K HA 0.328 4.674 4.320 0.044 0.000 0.236 69 K C -1.506 175.172 176.600 0.129 0.000 1.013 69 K CA -1.705 54.639 56.287 0.095 0.000 0.857 69 K CB 3.162 35.742 32.500 0.133 0.000 1.214 69 K HN -0.595 7.628 8.250 0.104 0.089 0.449 70 T N -2.169 112.454 114.554 0.115 0.000 2.937 70 T HA 0.310 4.863 4.350 0.112 -0.136 0.283 70 T C 1.648 176.470 174.700 0.202 0.000 1.012 70 T CA -2.059 60.114 62.100 0.121 0.000 0.997 70 T CB 2.044 70.955 68.868 0.073 0.000 1.136 70 T HN 0.743 9.515 8.240 0.067 -0.492 0.551 71 V N 1.457 121.463 119.914 0.154 0.000 2.515 71 V HA -0.405 3.845 4.120 0.217 0.000 0.250 71 V C 2.071 178.268 176.094 0.173 0.000 1.058 71 V CA 3.246 65.643 62.300 0.162 0.000 1.064 71 V CB -1.014 30.849 31.823 0.067 0.000 0.675 71 V HN 0.968 9.226 8.190 0.114 0.000 0.461 72 K N 0.463 120.925 120.400 0.103 0.000 2.160 72 K HA -0.311 4.042 4.320 0.057 0.000 0.206 72 K C 2.319 178.929 176.600 0.017 0.000 1.047 72 K CA 3.374 59.695 56.287 0.056 0.000 0.930 72 K CB -0.544 31.977 32.500 0.035 0.000 0.720 72 K HN 0.097 8.389 8.250 0.094 0.014 0.450 73 D N -1.441 118.945 120.400 -0.022 0.000 2.221 73 D HA -0.185 4.346 4.640 -0.182 0.000 0.204 73 D C 1.142 177.225 176.300 -0.361 0.000 0.982 73 D CA 3.108 56.968 54.000 -0.233 0.000 0.857 73 D CB 0.115 40.677 40.800 -0.396 0.000 0.934 73 D HN -0.401 7.859 8.370 0.037 0.132 0.475 74 Y N -5.590 114.704 120.300 -0.011 0.000 2.481 74 Y HA 0.126 4.670 4.550 -0.010 0.000 0.247 74 Y C -0.290 175.601 175.900 -0.016 0.000 1.151 74 Y CA -0.196 57.895 58.100 -0.014 0.000 1.238 74 Y CB 0.797 39.243 38.460 -0.022 0.000 1.179 74 Y HN -0.503 7.755 8.280 0.222 0.155 0.524 75 R N -0.927 119.637 120.500 0.108 0.000 2.541 75 R HA 0.138 4.518 4.340 0.066 0.000 0.254 75 R C -0.187 176.133 176.300 0.034 0.000 1.130 75 R CA -1.228 54.911 56.100 0.065 0.000 1.152 75 R CB 1.254 31.588 30.300 0.058 0.000 1.222 75 R HN -0.698 7.435 8.270 0.086 0.189 0.579 76 S N 0.865 116.581 115.700 0.027 0.000 2.632 76 S HA 0.321 4.799 4.470 0.013 0.000 0.271 76 S C -1.418 173.191 174.600 0.014 0.000 1.260 76 S CA -1.480 56.730 58.200 0.017 0.000 1.010 76 S CB -0.327 62.882 63.200 0.015 0.000 0.965 76 S HN 0.110 8.437 8.310 0.029 0.000 0.534 77 P HA 0.058 4.481 4.420 0.006 0.000 0.280 77 P C 0.086 177.392 177.300 0.010 0.000 1.278 77 P CA -0.787 62.317 63.100 0.007 0.000 0.787 77 P CB 0.535 32.237 31.700 0.004 0.000 1.163 78 V N -2.195 117.725 119.914 0.009 0.000 3.444 78 V HA -0.188 3.941 4.120 0.014 0.000 0.271 78 V C 0.105 176.205 176.094 0.009 0.000 1.188 78 V CA 1.587 63.893 62.300 0.011 0.000 1.168 78 V CB -0.223 31.607 31.823 0.010 0.000 0.810 78 V HN 0.029 8.223 8.190 0.007 0.000 0.500 79 S N -2.032 113.672 115.700 0.008 0.000 2.803 79 S HA -0.039 4.435 4.470 0.006 0.000 0.228 79 S C -0.484 174.121 174.600 0.007 0.000 0.953 79 S CA 0.213 58.417 58.200 0.006 0.000 0.983 79 S CB -0.426 62.777 63.200 0.005 0.000 0.784 79 S HN -0.221 7.997 8.310 0.007 0.096 0.498 80 N N 0.780 119.486 118.700 0.009 0.000 2.225 80 N HA 0.111 4.856 4.740 0.008 0.000 0.298 80 N C -1.776 173.741 175.510 0.012 0.000 1.076 80 N CA -0.249 52.806 53.050 0.010 0.000 0.792 80 N CB 2.414 40.908 38.487 0.011 0.000 1.498 80 N HN -0.684 7.538 8.380 0.010 0.164 0.474 81 L N 1.092 122.321 121.223 0.011 0.000 2.567 81 L HA 0.172 4.519 4.340 0.012 0.000 0.238 81 L C 1.158 178.037 176.870 0.015 0.000 1.168 81 L CA -0.594 54.253 54.840 0.011 0.000 0.817 81 L CB 0.943 43.007 42.059 0.008 0.000 1.409 81 L HN -0.075 8.161 8.230 0.009 0.000 0.502 82 A N -0.934 121.895 122.820 0.016 0.000 2.359 82 A HA 0.070 4.406 4.320 0.027 0.000 0.240 82 A C 0.535 178.130 177.584 0.019 0.000 1.306 82 A CA 1.066 53.117 52.037 0.022 0.000 0.898 82 A CB -0.729 18.286 19.000 0.024 0.000 0.956 82 A HN 0.369 8.527 8.150 0.014 0.000 0.497 83 G N -2.715 106.093 108.800 0.013 0.000 2.986 83 G HA2 0.010 3.976 3.960 0.010 0.000 0.213 83 G HA3 0.010 3.974 3.960 0.007 0.000 0.213 83 G C -0.933 173.972 174.900 0.009 0.000 1.156 83 G CA -0.442 44.663 45.100 0.010 0.000 0.763 83 G HN -0.055 8.116 8.290 0.012 0.127 0.547 84 A N 1.362 124.188 122.820 0.011 0.000 2.302 84 A HA 0.260 4.582 4.320 0.003 0.000 0.295 84 A C -1.305 176.283 177.584 0.007 0.000 1.235 84 A CA -0.570 51.471 52.037 0.007 0.000 0.876 84 A CB 0.379 19.383 19.000 0.007 0.000 1.133 84 A HN -0.742 7.362 8.150 0.014 0.054 0.533 85 V N 3.772 123.685 119.914 -0.002 0.000 2.617 85 V HA 0.408 4.664 4.120 0.004 -0.134 0.298 85 V C -0.571 175.505 176.094 -0.029 0.000 1.048 85 V CA -1.634 60.661 62.300 -0.008 0.000 0.964 85 V CB 1.569 33.386 31.823 -0.010 0.000 1.004 85 V HN 0.191 8.379 8.190 -0.004 0.000 0.466 86 T N 9.559 124.082 114.554 -0.051 0.000 2.829 86 T HA 0.373 4.682 4.350 -0.068 0.000 0.280 86 T C -1.658 172.960 174.700 -0.136 0.000 0.999 86 T CA -0.731 61.318 62.100 -0.085 0.000 0.983 86 T CB 2.168 70.977 68.868 -0.097 0.000 0.968 86 T HN 1.062 9.159 8.240 -0.044 0.117 0.446 87 T N 8.154 122.624 114.554 -0.141 0.000 2.791 87 T HA 0.534 4.941 4.350 -0.200 -0.177 0.288 87 T C -1.424 173.145 174.700 -0.219 0.000 0.999 87 T CA -0.234 61.757 62.100 -0.181 0.000 0.952 87 T CB 1.087 69.862 68.868 -0.155 0.000 0.938 87 T HN 0.387 8.557 8.240 -0.116 0.000 0.444 88 M N 8.031 127.497 119.600 -0.224 0.000 2.456 88 M HA 0.297 4.678 4.480 -0.165 0.000 0.324 88 M C -2.275 173.987 176.300 -0.064 0.000 1.124 88 M CA -1.009 54.199 55.300 -0.153 0.000 0.959 88 M CB 4.006 36.528 32.600 -0.130 0.000 1.692 88 M HN 0.898 9.037 8.290 -0.251 0.000 0.444 89 H N 5.137 124.233 119.070 0.043 0.000 2.582 89 H HA 0.717 5.593 4.556 0.092 -0.264 0.345 89 H C -0.311 175.068 175.328 0.085 0.000 1.104 89 H CA -0.614 55.475 56.048 0.069 0.000 1.390 89 H CB 1.780 31.566 29.762 0.039 0.000 1.461 89 H HN 0.091 8.403 8.280 0.053 0.000 0.551 90 V N 3.303 123.375 119.914 0.264 0.000 2.409 90 V HA 0.612 5.002 4.120 0.090 -0.216 0.291 90 V C -1.394 174.777 176.094 0.127 0.000 1.020 90 V CA -1.299 61.098 62.300 0.161 0.000 0.848 90 V CB 0.947 32.885 31.823 0.190 0.000 0.990 90 V HN 0.855 9.125 8.190 0.313 0.109 0.430 91 I N 7.421 128.022 120.570 0.053 0.000 2.392 91 I HA 0.179 4.380 4.170 0.051 0.000 0.295 91 I C -1.134 174.987 176.117 0.006 0.000 0.985 91 I CA -0.928 60.389 61.300 0.029 0.000 1.221 91 I CB 2.460 40.460 38.000 0.000 0.000 1.366 91 I HN -0.143 8.080 8.210 0.021 0.000 0.467 92 I N 6.092 126.684 120.570 0.035 0.000 2.308 92 I HA 0.025 4.200 4.170 0.009 0.000 0.293 92 I C -0.871 175.247 176.117 0.003 0.000 1.078 92 I CA -1.060 60.261 61.300 0.036 0.000 1.292 92 I CB -1.628 36.431 38.000 0.098 0.000 1.423 92 I HN 0.363 8.601 8.210 0.047 0.000 0.493 93 Q N 7.865 127.646 119.800 -0.032 0.000 2.357 93 Q HA 0.226 4.557 4.340 -0.015 0.000 0.266 93 Q C -1.579 174.401 176.000 -0.033 0.000 1.021 93 Q CA -1.345 54.440 55.803 -0.030 0.000 0.784 93 Q CB 1.763 30.476 28.738 -0.041 0.000 1.243 93 Q HN 0.030 8.261 8.270 -0.065 0.000 0.465 94 A N 5.854 128.666 122.820 -0.014 0.000 2.274 94 A HA 0.343 4.652 4.320 -0.019 0.000 0.309 94 A C -1.697 175.879 177.584 -0.014 0.000 1.226 94 A CA -2.530 49.501 52.037 -0.010 0.000 0.853 94 A CB -0.331 18.674 19.000 0.009 0.000 1.146 94 A HN 0.208 8.355 8.150 -0.006 0.000 0.518 95 P HA 0.088 4.497 4.420 -0.018 0.000 0.274 95 P C -1.156 176.139 177.300 -0.009 0.000 1.231 95 P CA -0.704 62.386 63.100 -0.017 0.000 0.790 95 P CB 0.825 32.512 31.700 -0.022 0.000 0.951 96 V N 1.912 121.821 119.914 -0.008 0.000 2.381 96 V HA -0.088 4.031 4.120 -0.003 0.000 0.257 96 V C -0.194 175.897 176.094 -0.004 0.000 1.057 96 V CA 0.615 62.912 62.300 -0.005 0.000 1.013 96 V CB -0.957 30.863 31.823 -0.005 0.000 1.069 96 V HN 0.166 8.350 8.190 -0.010 0.000 0.484 97 T N 7.221 121.773 114.554 -0.002 0.000 2.851 97 T HA -0.376 3.974 4.350 0.000 0.000 0.470 97 T C -1.024 173.674 174.700 -0.004 0.000 0.782 97 T CA 1.358 63.457 62.100 -0.002 0.000 2.467 97 T CB -0.532 68.335 68.868 -0.001 0.000 1.668 97 T HN 0.600 8.840 8.240 -0.001 0.000 0.572 98 E N 4.349 124.547 120.200 -0.004 0.000 2.422 98 E HA 0.103 4.450 4.350 -0.006 0.000 0.289 98 E C -3.051 173.546 176.600 -0.005 0.000 0.985 98 E CA -0.605 55.791 56.400 -0.007 0.000 0.812 98 E CB 2.808 32.501 29.700 -0.013 0.000 1.226 98 E HN 0.071 8.430 8.360 -0.002 0.000 0.419 99 K N 5.681 126.078 120.400 -0.004 0.000 2.589 99 K HA 0.199 4.519 4.320 -0.001 0.000 0.298 99 K C -0.953 175.646 176.600 -0.000 0.000 1.136 99 K CA 0.518 56.805 56.287 0.000 0.000 1.020 99 K CB 0.802 33.306 32.500 0.008 0.000 1.345 99 K HN 0.092 8.338 8.250 -0.006 0.000 0.478 100 E N 3.877 124.075 120.200 -0.003 0.000 3.676 100 E HA -0.455 3.890 4.350 -0.008 0.000 0.424 100 E C -0.958 175.640 176.600 -0.003 0.000 1.535 100 E CA 2.268 58.666 56.400 -0.003 0.000 1.478 100 E CB 0.029 29.732 29.700 0.005 0.000 1.384 100 E HN 0.451 8.806 8.360 -0.007 0.000 0.349 101 K N 0.000 120.400 120.400 -0.000 0.000 2.780 101 K HA 0.000 4.367 4.320 -0.001 -0.048 0.191 101 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 101 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 101 K HN 0.000 8.252 8.250 0.003 0.000 0.543