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 1c15_16_A DATA FIRST_RESID 1 DATA SEQUENCE MDAKARNCLL QHREALEKDI KTSYIMDHMI SDGFLTISEE EKVRNEPTQQ DATA SEQUENCE QRAAMLIKMI LKKDNDSYVS FYNALLHEGY KDLAALLHDG IPVVSSS 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 4.479 4.480 -0.001 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 D N 0.702 121.101 120.400 -0.002 0.000 2.308 2 D HA 0.270 4.909 4.640 -0.002 0.000 0.242 2 D C -0.188 176.111 176.300 -0.002 0.000 1.059 2 D CA -0.732 53.267 54.000 -0.002 0.000 0.830 2 D CB 1.483 42.281 40.800 -0.003 0.000 1.161 2 D HN 0.095 8.465 8.370 -0.001 0.000 0.494 3 A N 2.787 125.606 122.820 -0.002 0.000 2.014 3 A HA -0.247 4.072 4.320 -0.002 0.000 0.218 3 A C 1.641 179.224 177.584 -0.001 0.000 1.163 3 A CA 2.188 54.224 52.037 -0.002 0.000 0.652 3 A CB -0.049 18.951 19.000 -0.002 0.000 0.808 3 A HN 0.690 8.839 8.150 -0.002 0.000 0.449 4 K N -1.218 119.181 120.400 -0.001 0.000 2.103 4 K HA -0.297 4.023 4.320 -0.000 0.000 0.207 4 K C 1.642 178.243 176.600 0.001 0.000 1.048 4 K CA 2.764 59.050 56.287 -0.001 0.000 0.930 4 K CB -0.314 32.185 32.500 -0.002 0.000 0.716 4 K HN 0.132 8.356 8.250 -0.002 0.025 0.444 5 A N -2.061 120.759 122.820 0.000 0.000 1.933 5 A HA -0.250 4.074 4.320 0.006 0.000 0.218 5 A C 1.660 179.244 177.584 -0.000 0.000 1.175 5 A CA 2.914 54.953 52.037 0.003 0.000 0.628 5 A CB -0.701 18.301 19.000 0.004 0.000 0.814 5 A HN -0.568 7.728 8.150 -0.001 -0.147 0.444 6 R N -2.172 118.325 120.500 -0.004 0.000 2.115 6 R HA -0.293 4.034 4.340 -0.021 0.000 0.230 6 R C 2.208 178.504 176.300 -0.007 0.000 1.111 6 R CA 3.142 59.236 56.100 -0.010 0.000 0.976 6 R CB -0.166 30.130 30.300 -0.007 0.000 0.870 6 R HN -0.533 7.640 8.270 -0.002 0.096 0.445 7 N N -0.661 118.039 118.700 -0.001 0.000 2.331 7 N HA -0.180 4.561 4.740 0.002 0.000 0.180 7 N C 1.836 177.352 175.510 0.010 0.000 1.019 7 N CA 2.880 55.931 53.050 0.003 0.000 0.881 7 N CB -0.680 37.809 38.487 0.002 0.000 0.972 7 N HN -0.407 7.861 8.380 -0.001 0.112 0.435 8 C N 0.626 119.934 119.300 0.013 0.000 2.442 8 C HA -0.265 4.212 4.460 0.028 0.000 0.279 8 C C 1.976 176.997 174.990 0.053 0.000 1.237 8 C CA 3.404 62.441 59.018 0.031 0.000 1.722 8 C CB -0.687 27.071 27.740 0.031 0.000 2.056 8 C HN -0.400 7.708 8.230 0.008 0.127 0.469 9 L N -0.433 120.805 121.223 0.025 0.000 2.079 9 L HA -0.263 4.092 4.340 0.025 0.000 0.210 9 L C 2.311 179.197 176.870 0.027 0.000 1.081 9 L CA 2.799 57.647 54.840 0.014 0.000 0.752 9 L CB -0.704 41.331 42.059 -0.041 0.000 0.896 9 L HN -0.751 7.480 8.230 0.001 0.000 0.433 10 L N -3.948 117.286 121.223 0.017 0.000 2.217 10 L HA -0.303 4.045 4.340 0.013 0.000 0.211 10 L C 1.683 178.569 176.870 0.027 0.000 1.107 10 L CA 2.207 57.056 54.840 0.016 0.000 0.783 10 L CB -0.217 41.846 42.059 0.007 0.000 0.919 10 L HN -0.761 7.384 8.230 0.009 0.091 0.442 11 Q N -3.668 116.152 119.800 0.033 0.000 2.201 11 Q HA -0.016 4.334 4.340 0.017 0.000 0.217 11 Q C -0.034 175.988 176.000 0.037 0.000 0.860 11 Q CA -0.322 55.495 55.803 0.024 0.000 0.984 11 Q CB 0.090 28.834 28.738 0.009 0.000 1.095 11 Q HN -0.505 7.650 8.270 0.034 0.135 0.477 12 H N -0.066 119.003 119.070 -0.002 0.000 2.472 12 H HA 0.152 4.709 4.556 0.002 0.000 0.287 12 H C 0.224 175.553 175.328 0.002 0.000 1.112 12 H CA -1.175 54.873 56.048 0.001 0.000 1.021 12 H CB 0.646 30.409 29.762 0.001 0.000 1.635 12 H HN -0.613 7.544 8.280 0.109 0.188 0.559 13 R N 1.068 121.628 120.500 0.099 0.000 2.073 13 R HA -0.342 4.040 4.340 0.069 0.000 0.229 13 R C 1.307 177.643 176.300 0.059 0.000 1.120 13 R CA 4.358 60.498 56.100 0.068 0.000 0.967 13 R CB -0.047 30.274 30.300 0.036 0.000 0.862 13 R HN 0.200 8.434 8.270 0.064 0.075 0.436 14 E N -1.384 118.836 120.200 0.034 0.000 2.153 14 E HA -0.297 4.064 4.350 0.018 0.000 0.194 14 E C 1.202 177.819 176.600 0.028 0.000 0.988 14 E CA 3.094 59.505 56.400 0.017 0.000 0.811 14 E CB -0.480 29.217 29.700 -0.005 0.000 0.746 14 E HN 0.601 8.974 8.360 0.022 0.000 0.466 15 A N -0.914 121.929 122.820 0.039 0.000 1.898 15 A HA -0.184 4.157 4.320 0.035 0.000 0.214 15 A C 1.720 179.394 177.584 0.149 0.000 1.183 15 A CA 2.289 54.372 52.037 0.076 0.000 0.622 15 A CB -0.547 18.424 19.000 -0.049 0.000 0.824 15 A HN -0.067 8.081 8.150 0.025 0.017 0.444 16 L N -1.044 120.288 121.223 0.182 0.000 2.093 16 L HA -0.361 4.009 4.340 0.050 0.000 0.208 16 L C 1.735 178.633 176.870 0.046 0.000 1.085 16 L CA 3.302 58.186 54.840 0.073 0.000 0.755 16 L CB 0.079 42.157 42.059 0.032 0.000 0.904 16 L HN -0.251 8.137 8.230 0.264 0.000 0.435 17 E N -0.712 119.515 120.200 0.045 0.000 2.077 17 E HA -0.370 3.993 4.350 0.022 0.000 0.193 17 E C 1.464 178.079 176.600 0.025 0.000 0.989 17 E CA 2.717 59.134 56.400 0.028 0.000 0.800 17 E CB -0.049 29.666 29.700 0.025 0.000 0.746 17 E HN 0.060 8.455 8.360 0.057 0.000 0.452 18 K N -2.811 117.606 120.400 0.029 0.000 2.167 18 K HA -0.162 4.168 4.320 0.018 0.000 0.203 18 K C 1.508 178.123 176.600 0.025 0.000 1.052 18 K CA 2.220 58.521 56.287 0.023 0.000 0.956 18 K CB 0.507 33.020 32.500 0.022 0.000 0.735 18 K HN -0.706 7.566 8.250 0.036 0.000 0.451 19 D N -2.654 117.766 120.400 0.034 0.000 2.154 19 D HA -0.055 4.602 4.640 0.028 0.000 0.211 19 D C 0.582 176.895 176.300 0.022 0.000 0.977 19 D CA 2.375 56.394 54.000 0.031 0.000 0.869 19 D CB 1.445 42.271 40.800 0.044 0.000 1.022 19 D HN -0.291 8.025 8.370 0.044 0.081 0.461 20 I N -0.188 120.394 120.570 0.019 0.000 2.474 20 I HA 0.087 4.263 4.170 0.011 0.000 0.294 20 I C -2.085 174.038 176.117 0.010 0.000 1.005 20 I CA -1.086 60.220 61.300 0.011 0.000 1.113 20 I CB 2.265 40.267 38.000 0.003 0.000 1.289 20 I HN 0.010 8.137 8.210 0.023 0.096 0.436 21 K N 5.124 125.529 120.400 0.009 0.000 2.207 21 K HA 0.296 4.621 4.320 0.009 0.000 0.255 21 K C -0.515 176.089 176.600 0.006 0.000 0.941 21 K CA -1.364 54.928 56.287 0.008 0.000 0.825 21 K CB 1.756 34.261 32.500 0.008 0.000 1.119 21 K HN 0.290 8.545 8.250 0.008 0.000 0.430 22 T N 0.247 114.804 114.554 0.005 0.000 2.294 22 T HA -0.256 4.096 4.350 0.003 0.000 0.201 22 T C -0.560 174.143 174.700 0.004 0.000 1.146 22 T CA 1.442 63.544 62.100 0.004 0.000 2.461 22 T CB -0.336 68.534 68.868 0.004 0.000 0.998 22 T HN 0.124 8.368 8.240 0.006 0.000 0.396 23 S N 3.588 119.290 115.700 0.003 0.000 2.727 23 S HA 0.021 4.494 4.470 0.004 0.000 0.278 23 S C -0.244 174.359 174.600 0.005 0.000 1.186 23 S CA -1.528 56.675 58.200 0.004 0.000 0.836 23 S CB 0.921 64.125 63.200 0.005 0.000 1.186 23 S HN -0.346 7.965 8.310 0.002 0.000 0.499 24 Y N 3.004 123.303 120.300 -0.002 0.000 2.181 24 Y HA -0.428 4.121 4.550 -0.002 0.000 0.279 24 Y C 0.757 176.660 175.900 0.004 0.000 1.228 24 Y CA 3.794 61.892 58.100 -0.003 0.000 1.164 24 Y CB -0.304 38.150 38.460 -0.010 0.000 0.959 24 Y HN 0.629 8.917 8.280 0.013 0.000 0.521 25 I N -1.397 119.168 120.570 -0.008 0.000 2.076 25 I HA -0.439 3.716 4.170 -0.025 0.000 0.237 25 I C 2.021 178.129 176.117 -0.014 0.000 1.059 25 I CA 3.304 64.594 61.300 -0.017 0.000 1.317 25 I CB -1.135 36.857 38.000 -0.012 0.000 1.037 25 I HN -0.160 8.034 8.210 0.007 0.020 0.398 26 M N -1.884 117.713 119.600 -0.006 0.000 2.236 26 M HA -0.285 4.195 4.480 0.000 0.000 0.266 26 M C 2.357 178.655 176.300 -0.002 0.000 1.070 26 M CA 3.099 58.398 55.300 -0.002 0.000 1.137 26 M CB -0.805 31.795 32.600 0.000 0.000 1.378 26 M HN -0.493 7.795 8.290 -0.004 0.000 0.426 27 D N 0.105 120.504 120.400 -0.001 0.000 2.084 27 D HA -0.384 4.257 4.640 0.001 0.000 0.194 27 D C 1.331 177.633 176.300 0.003 0.000 0.990 27 D CA 4.434 58.434 54.000 0.001 0.000 0.826 27 D CB 0.324 41.126 40.800 0.003 0.000 0.971 27 D HN 0.438 8.697 8.370 -0.001 0.110 0.453 28 H N -0.679 118.374 119.070 -0.028 0.000 2.422 28 H HA -0.312 4.229 4.556 -0.025 0.000 0.298 28 H C 2.229 177.534 175.328 -0.038 0.000 1.098 28 H CA 2.590 58.617 56.048 -0.034 0.000 1.315 28 H CB 0.389 30.117 29.762 -0.058 0.000 1.382 28 H HN -0.020 8.131 8.280 0.003 0.131 0.523 29 M N -1.756 117.818 119.600 -0.044 0.000 2.132 29 M HA -0.403 4.009 4.480 -0.114 0.000 0.263 29 M C 1.647 177.910 176.300 -0.061 0.000 1.065 29 M CA 4.376 59.637 55.300 -0.065 0.000 1.122 29 M CB 0.231 32.824 32.600 -0.012 0.000 1.365 29 M HN -0.828 7.345 8.290 -0.022 0.103 0.411 30 I N -1.159 119.399 120.570 -0.020 0.000 2.226 30 I HA -0.606 3.568 4.170 0.007 0.000 0.245 30 I C 2.212 178.319 176.117 -0.016 0.000 1.100 30 I CA 4.003 65.299 61.300 -0.007 0.000 1.374 30 I CB -0.322 37.678 38.000 0.000 0.000 1.057 30 I HN -0.304 7.899 8.210 -0.012 0.000 0.413 31 S N -1.469 114.221 115.700 -0.017 0.000 2.489 31 S HA -0.188 4.277 4.470 -0.007 0.000 0.228 31 S C 0.729 175.315 174.600 -0.024 0.000 0.995 31 S CA 2.554 60.747 58.200 -0.012 0.000 0.934 31 S CB 0.072 63.271 63.200 -0.001 0.000 0.771 31 S HN -0.384 7.918 8.310 -0.014 0.000 0.522 32 D N -0.261 120.107 120.400 -0.053 0.000 2.265 32 D HA -0.198 4.413 4.640 -0.049 0.000 0.208 32 D C 0.552 176.824 176.300 -0.047 0.000 0.977 32 D CA 1.677 55.635 54.000 -0.070 0.000 0.871 32 D CB 0.513 41.231 40.800 -0.138 0.000 0.925 32 D HN -0.464 7.712 8.370 -0.065 0.155 0.485 33 G N -4.409 104.370 108.800 -0.036 0.000 2.672 33 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.197 33 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.197 33 G C 0.306 175.220 174.900 0.023 0.000 0.995 33 G CA -0.297 44.801 45.100 -0.004 0.000 0.754 33 G HN -0.785 7.438 8.290 -0.042 0.042 0.505 34 F N 0.441 120.388 119.950 -0.006 0.000 2.026 34 F HA -0.223 4.302 4.527 -0.004 0.000 0.296 34 F C 0.369 176.167 175.800 -0.003 0.000 1.133 34 F CA 1.782 59.780 58.000 -0.004 0.000 1.188 34 F CB 0.024 39.020 39.000 -0.006 0.000 0.968 34 F HN -0.626 7.657 8.300 -0.028 0.000 0.476 35 L N -5.549 115.690 121.223 0.027 0.000 2.303 35 L HA 0.226 4.573 4.340 0.012 0.000 0.266 35 L C -0.910 175.965 176.870 0.007 0.000 1.011 35 L CA -1.548 53.300 54.840 0.013 0.000 0.818 35 L CB 2.724 44.790 42.059 0.012 0.000 1.326 35 L HN -0.713 7.533 8.230 0.026 0.000 0.435 36 T N -2.483 112.075 114.554 0.005 0.000 2.855 36 T HA -0.087 4.265 4.350 0.003 0.000 0.314 36 T C 1.607 176.308 174.700 0.002 0.000 1.077 36 T CA 0.211 62.313 62.100 0.003 0.000 1.095 36 T CB 0.962 69.831 68.868 0.003 0.000 0.987 36 T HN 0.061 8.304 8.240 0.005 0.000 0.546 37 I N 1.400 121.970 120.570 0.001 0.000 2.761 37 I HA -0.340 3.830 4.170 0.001 0.000 0.261 37 I C 1.257 177.375 176.117 0.001 0.000 1.198 37 I CA 2.051 63.351 61.300 0.001 0.000 1.482 37 I CB -0.228 37.772 38.000 0.000 0.000 1.100 37 I HN 0.336 8.546 8.210 0.001 0.000 0.445 38 S N -0.333 115.368 115.700 0.001 0.000 2.400 38 S HA -0.383 4.088 4.470 0.001 0.000 0.232 38 S C 1.614 176.215 174.600 0.001 0.000 1.025 38 S CA 2.878 61.078 58.200 0.001 0.000 0.993 38 S CB -0.712 62.489 63.200 0.001 0.000 0.808 38 S HN 0.066 8.343 8.310 0.001 0.033 0.478 39 E N 0.892 121.093 120.200 0.002 0.000 2.150 39 E HA -0.282 4.069 4.350 0.002 0.000 0.193 39 E C 1.288 177.890 176.600 0.002 0.000 0.985 39 E CA 2.556 58.957 56.400 0.002 0.000 0.814 39 E CB -0.131 29.570 29.700 0.003 0.000 0.752 39 E HN -0.614 7.722 8.360 0.002 0.026 0.466 40 E N -0.430 119.771 120.200 0.002 0.000 2.106 40 E HA -0.322 4.029 4.350 0.002 0.000 0.192 40 E C 1.912 178.513 176.600 0.001 0.000 0.984 40 E CA 2.996 59.397 56.400 0.002 0.000 0.806 40 E CB -0.102 29.598 29.700 0.001 0.000 0.750 40 E HN -0.506 7.726 8.360 0.002 0.129 0.458 41 E N -1.248 118.953 120.200 0.001 0.000 2.153 41 E HA -0.295 4.056 4.350 0.001 0.000 0.194 41 E C 2.022 178.622 176.600 0.001 0.000 0.988 41 E CA 2.504 58.905 56.400 0.001 0.000 0.811 41 E CB -0.016 29.685 29.700 0.001 0.000 0.746 41 E HN -0.740 7.611 8.360 0.001 0.010 0.466 42 K N -0.685 119.715 120.400 0.001 0.000 2.005 42 K HA -0.198 4.123 4.320 0.001 0.000 0.206 42 K C 2.361 178.962 176.600 0.002 0.000 1.044 42 K CA 2.914 59.202 56.287 0.001 0.000 0.942 42 K CB 0.203 32.704 32.500 0.001 0.000 0.727 42 K HN -0.886 7.243 8.250 0.001 0.122 0.439 43 V N -1.128 118.787 119.914 0.002 0.000 2.453 43 V HA -0.524 3.597 4.120 0.002 0.000 0.252 43 V C 1.845 177.940 176.094 0.002 0.000 1.068 43 V CA 3.745 66.046 62.300 0.002 0.000 1.070 43 V CB -0.422 31.402 31.823 0.002 0.000 0.664 43 V HN -0.282 7.909 8.190 0.002 0.000 0.461 44 R N -2.076 118.425 120.500 0.002 0.000 2.119 44 R HA -0.364 3.977 4.340 0.002 0.000 0.246 44 R C 0.793 177.094 176.300 0.002 0.000 1.146 44 R CA 2.815 58.916 56.100 0.002 0.000 0.962 44 R CB 0.164 30.465 30.300 0.001 0.000 0.863 44 R HN -0.491 7.757 8.270 0.002 0.023 0.442 45 N N -6.207 112.494 118.700 0.001 0.000 2.217 45 N HA 0.131 4.872 4.740 0.002 0.000 0.239 45 N C -0.528 174.983 175.510 0.001 0.000 1.330 45 N CA 0.076 53.127 53.050 0.001 0.000 0.838 45 N CB 1.426 39.913 38.487 0.001 0.000 1.287 45 N HN -0.495 7.876 8.380 0.001 0.010 0.498 46 E N 1.052 121.253 120.200 0.002 0.000 2.042 46 E HA 0.125 4.476 4.350 0.001 0.000 0.189 46 E C -1.294 175.307 176.600 0.002 0.000 0.974 46 E CA 1.895 58.296 56.400 0.002 0.000 0.806 46 E CB -0.382 29.319 29.700 0.002 0.000 0.769 46 E HN 0.178 8.426 8.360 0.002 0.113 0.451 47 P HA 0.133 4.554 4.420 0.002 0.000 0.276 47 P C -1.028 176.274 177.300 0.002 0.000 1.261 47 P CA -0.333 62.768 63.100 0.002 0.000 0.800 47 P CB 1.016 32.718 31.700 0.003 0.000 1.066 48 T N -2.709 111.847 114.554 0.002 0.000 3.254 48 T HA 0.030 4.382 4.350 0.002 0.000 0.267 48 T C 0.456 175.158 174.700 0.003 0.000 0.946 48 T CA 0.568 62.669 62.100 0.002 0.000 0.991 48 T CB 1.028 69.897 68.868 0.002 0.000 1.205 48 T HN -0.103 8.139 8.240 0.003 0.000 0.494 49 Q N 0.970 120.771 119.800 0.003 0.000 2.514 49 Q HA 0.215 4.557 4.340 0.003 0.000 0.169 49 Q C 1.339 177.342 176.000 0.004 0.000 1.027 49 Q CA -0.526 55.279 55.803 0.003 0.000 0.988 49 Q CB 0.472 29.212 28.738 0.003 0.000 2.123 49 Q HN -0.336 7.936 8.270 0.003 0.000 0.480 50 Q N 0.046 119.848 119.800 0.004 0.000 2.437 50 Q HA -0.239 4.104 4.340 0.006 0.000 0.210 50 Q C 2.051 178.054 176.000 0.006 0.000 0.972 50 Q CA 2.287 58.093 55.803 0.005 0.000 0.903 50 Q CB -0.282 28.460 28.738 0.006 0.000 0.967 50 Q HN 0.480 8.753 8.270 0.004 0.000 0.486 51 Q N -0.024 119.779 119.800 0.005 0.000 2.297 51 Q HA -0.344 3.999 4.340 0.005 0.000 0.208 51 Q C 1.347 177.350 176.000 0.005 0.000 0.981 51 Q CA 2.445 58.251 55.803 0.005 0.000 0.876 51 Q CB -0.536 28.204 28.738 0.004 0.000 0.921 51 Q HN 0.329 8.539 8.270 0.004 0.063 0.446 52 R N -0.695 119.808 120.500 0.005 0.000 2.096 52 R HA -0.385 3.957 4.340 0.004 0.000 0.240 52 R C 1.863 178.166 176.300 0.005 0.000 1.139 52 R CA 3.424 59.526 56.100 0.004 0.000 0.952 52 R CB -0.242 30.060 30.300 0.004 0.000 0.854 52 R HN -0.509 7.712 8.270 0.005 0.051 0.436 53 A N -2.873 119.951 122.820 0.006 0.000 1.970 53 A HA -0.073 4.251 4.320 0.006 0.000 0.216 53 A C 1.728 179.317 177.584 0.008 0.000 1.170 53 A CA 2.464 54.505 52.037 0.007 0.000 0.645 53 A CB -0.799 18.206 19.000 0.010 0.000 0.816 53 A HN -0.576 7.578 8.150 0.007 0.000 0.447 54 A N -1.260 121.565 122.820 0.009 0.000 1.933 54 A HA -0.403 3.924 4.320 0.011 0.000 0.218 54 A C 1.309 178.897 177.584 0.006 0.000 1.175 54 A CA 2.994 55.036 52.037 0.009 0.000 0.628 54 A CB -0.487 18.518 19.000 0.008 0.000 0.814 54 A HN -0.621 7.462 8.150 0.008 0.071 0.444 55 M N -1.435 118.168 119.600 0.005 0.000 2.288 55 M HA -0.223 4.259 4.480 0.004 0.000 0.266 55 M C 1.575 177.877 176.300 0.003 0.000 1.072 55 M CA 3.287 58.589 55.300 0.004 0.000 1.132 55 M CB 0.449 33.051 32.600 0.003 0.000 1.386 55 M HN -0.071 8.208 8.290 0.005 0.015 0.432 56 L N 0.751 121.976 121.223 0.003 0.000 2.056 56 L HA -0.256 4.085 4.340 0.003 0.000 0.207 56 L C 1.713 178.584 176.870 0.002 0.000 1.078 56 L CA 3.373 58.215 54.840 0.003 0.000 0.749 56 L CB -0.107 41.953 42.059 0.003 0.000 0.901 56 L HN -0.657 7.575 8.230 0.004 0.000 0.433 57 I N -1.863 118.708 120.570 0.001 0.000 2.315 57 I HA -0.469 3.697 4.170 -0.006 0.000 0.248 57 I C 2.051 178.167 176.117 -0.003 0.000 1.117 57 I CA 1.852 63.150 61.300 -0.002 0.000 1.404 57 I CB -0.919 37.082 38.000 0.000 0.000 1.071 57 I HN -0.211 8.001 8.210 0.003 0.000 0.419 58 K N -0.605 119.796 120.400 0.000 0.000 2.097 58 K HA -0.444 3.875 4.320 -0.001 0.000 0.205 58 K C 2.206 178.805 176.600 -0.001 0.000 1.050 58 K CA 3.841 60.127 56.287 -0.000 0.000 0.938 58 K CB -0.144 32.357 32.500 0.002 0.000 0.718 58 K HN -0.806 7.435 8.250 0.002 0.011 0.442 59 M N -2.125 117.475 119.600 0.000 0.000 2.202 59 M HA -0.322 4.159 4.480 0.000 0.000 0.262 59 M C 2.057 178.357 176.300 -0.000 0.000 1.063 59 M CA 2.974 58.274 55.300 0.001 0.000 1.097 59 M CB -0.670 31.931 32.600 0.003 0.000 1.382 59 M HN -0.619 7.671 8.290 0.001 0.000 0.413 60 I N -0.749 119.820 120.570 -0.001 0.000 2.142 60 I HA -0.438 3.734 4.170 0.002 0.000 0.240 60 I C 2.120 178.231 176.117 -0.010 0.000 1.078 60 I CA 3.630 64.928 61.300 -0.003 0.000 1.343 60 I CB -0.250 37.747 38.000 -0.004 0.000 1.046 60 I HN -0.944 7.142 8.210 -0.001 0.123 0.405 61 L N -2.731 118.486 121.223 -0.011 0.000 2.179 61 L HA -0.211 4.120 4.340 -0.016 0.000 0.208 61 L C 1.494 178.358 176.870 -0.009 0.000 1.096 61 L CA 1.724 56.556 54.840 -0.013 0.000 0.779 61 L CB -0.616 41.434 42.059 -0.015 0.000 0.922 61 L HN -0.837 7.387 8.230 -0.010 0.000 0.443 62 K N -3.633 116.763 120.400 -0.006 0.000 2.209 62 K HA -0.241 4.076 4.320 -0.004 0.000 0.204 62 K C 1.972 178.569 176.600 -0.004 0.000 1.048 62 K CA 1.819 58.103 56.287 -0.004 0.000 0.940 62 K CB -0.042 32.457 32.500 -0.002 0.000 0.729 62 K HN 0.180 8.321 8.250 -0.005 0.106 0.451 63 K N -1.867 118.530 120.400 -0.005 0.000 1.980 63 K HA -0.094 4.225 4.320 -0.003 0.000 0.208 63 K C -0.158 176.438 176.600 -0.008 0.000 1.043 63 K CA 0.974 57.258 56.287 -0.005 0.000 0.938 63 K CB 0.813 33.311 32.500 -0.005 0.000 0.724 63 K HN -0.617 7.601 8.250 -0.006 0.028 0.438 64 D N -7.032 113.360 120.400 -0.013 0.000 2.639 64 D HA 0.186 4.821 4.640 -0.009 0.000 0.271 64 D C -1.209 175.082 176.300 -0.016 0.000 1.254 64 D CA -0.884 53.108 54.000 -0.013 0.000 0.810 64 D CB 2.465 43.257 40.800 -0.014 0.000 1.351 64 D HN -0.700 7.660 8.370 -0.017 0.000 0.427 65 N N -0.114 118.579 118.700 -0.012 0.000 2.376 65 N HA -0.127 4.608 4.740 -0.008 0.000 0.177 65 N C 1.202 176.706 175.510 -0.010 0.000 1.024 65 N CA 1.856 54.901 53.050 -0.008 0.000 0.893 65 N CB 0.220 38.704 38.487 -0.004 0.000 0.980 65 N HN 0.215 8.589 8.380 -0.009 0.000 0.439 66 D N -0.413 119.978 120.400 -0.015 0.000 2.144 66 D HA -0.236 4.399 4.640 -0.009 0.000 0.199 66 D C 2.049 178.329 176.300 -0.034 0.000 0.984 66 D CA 3.276 57.266 54.000 -0.017 0.000 0.834 66 D CB -0.584 40.208 40.800 -0.014 0.000 0.955 66 D HN 0.166 8.503 8.370 -0.014 0.024 0.465 67 S N -0.490 115.171 115.700 -0.064 0.000 2.399 67 S HA -0.269 4.061 4.470 -0.233 0.000 0.231 67 S C 1.743 176.312 174.600 -0.052 0.000 1.022 67 S CA 3.186 61.303 58.200 -0.138 0.000 0.983 67 S CB -0.055 63.050 63.200 -0.159 0.000 0.803 67 S HN 0.008 8.272 8.310 -0.053 0.014 0.480 68 Y N 2.003 122.282 120.300 -0.034 0.000 2.224 68 Y HA -0.272 4.268 4.550 -0.018 0.000 0.289 68 Y C 1.440 177.341 175.900 0.002 0.000 1.146 68 Y CA 2.625 60.715 58.100 -0.016 0.000 1.182 68 Y CB -0.244 38.207 38.460 -0.015 0.000 0.983 68 Y HN -0.707 7.448 8.280 -0.019 0.114 0.524 69 V N -2.492 117.417 119.914 -0.008 0.000 2.427 69 V HA -0.466 3.651 4.120 -0.005 0.000 0.248 69 V C 2.160 178.264 176.094 0.016 0.000 1.051 69 V CA 3.962 66.262 62.300 0.001 0.000 1.048 69 V CB -0.731 31.093 31.823 0.002 0.000 0.666 69 V HN -0.799 7.292 8.190 -0.007 0.096 0.456 70 S N 0.336 116.044 115.700 0.013 0.000 2.383 70 S HA -0.291 4.191 4.470 0.021 0.000 0.227 70 S C 1.745 176.361 174.600 0.027 0.000 1.026 70 S CA 3.409 61.624 58.200 0.024 0.000 0.981 70 S CB -0.079 63.147 63.200 0.043 0.000 0.818 70 S HN -0.499 7.811 8.310 0.000 0.000 0.472 71 F N 2.690 122.651 119.950 0.018 0.000 2.161 71 F HA -0.352 4.182 4.527 0.012 0.000 0.300 71 F C 0.996 176.802 175.800 0.011 0.000 1.089 71 F CA 3.004 61.011 58.000 0.012 0.000 1.282 71 F CB -0.149 38.854 39.000 0.006 0.000 1.010 71 F HN -0.262 8.044 8.300 0.030 0.012 0.485 72 Y N -1.011 119.289 120.300 0.001 0.000 2.181 72 Y HA -0.464 4.080 4.550 -0.011 0.000 0.288 72 Y C 1.421 177.313 175.900 -0.014 0.000 1.146 72 Y CA 3.601 61.696 58.100 -0.009 0.000 1.164 72 Y CB -0.319 38.138 38.460 -0.007 0.000 0.982 72 Y HN -0.722 7.579 8.280 0.056 0.012 0.515 73 N N -1.793 116.891 118.700 -0.027 0.000 2.354 73 N HA -0.287 4.410 4.740 -0.073 0.000 0.179 73 N C 1.608 177.107 175.510 -0.020 0.000 1.021 73 N CA 2.237 55.264 53.050 -0.039 0.000 0.887 73 N CB -0.345 38.136 38.487 -0.010 0.000 0.974 73 N HN -0.591 7.721 8.380 0.013 0.077 0.437 74 A N 0.055 122.869 122.820 -0.011 0.000 1.898 74 A HA -0.257 4.073 4.320 0.016 0.000 0.216 74 A C 1.348 178.929 177.584 -0.005 0.000 1.181 74 A CA 2.811 54.847 52.037 -0.001 0.000 0.620 74 A CB -0.229 18.765 19.000 -0.010 0.000 0.819 74 A HN -0.017 8.009 8.150 -0.009 0.119 0.442 75 L N -3.576 117.631 121.223 -0.027 0.000 2.131 75 L HA -0.267 4.061 4.340 -0.020 0.000 0.206 75 L C 2.261 179.127 176.870 -0.008 0.000 1.087 75 L CA 2.393 57.219 54.840 -0.024 0.000 0.767 75 L CB 0.244 42.277 42.059 -0.043 0.000 0.917 75 L HN -0.742 7.463 8.230 -0.041 0.000 0.441 76 L N -3.291 117.913 121.223 -0.031 0.000 2.362 76 L HA -0.365 3.960 4.340 -0.024 0.000 0.219 76 L C 1.598 178.465 176.870 -0.005 0.000 1.134 76 L CA 1.934 56.755 54.840 -0.032 0.000 0.807 76 L CB -0.732 41.281 42.059 -0.076 0.000 0.927 76 L HN -0.800 7.397 8.230 -0.053 0.000 0.447 77 H N -1.644 117.413 119.070 -0.022 0.000 2.489 77 H HA -0.158 4.390 4.556 -0.013 0.000 0.293 77 H C 0.348 175.672 175.328 -0.007 0.000 1.066 77 H CA 2.556 58.597 56.048 -0.012 0.000 1.305 77 H CB 0.421 30.179 29.762 -0.008 0.000 1.386 77 H HN -0.477 7.652 8.280 0.026 0.167 0.551 78 E N -2.619 117.610 120.200 0.048 0.000 2.184 78 E HA 0.140 4.510 4.350 0.033 0.000 0.194 78 E C 0.340 176.947 176.600 0.012 0.000 0.978 78 E CA 0.211 56.627 56.400 0.027 0.000 0.998 78 E CB 2.460 32.170 29.700 0.017 0.000 1.240 78 E HN -0.488 7.860 8.360 0.036 0.034 0.492 79 G N -2.311 106.492 108.800 0.005 0.000 5.312 79 G HA2 0.148 4.106 3.960 -0.003 0.000 0.204 79 G HA3 0.148 4.103 3.960 -0.008 0.000 0.204 79 G C -0.885 174.005 174.900 -0.016 0.000 1.097 79 G CA 0.695 45.791 45.100 -0.006 0.000 0.621 79 G HN -0.228 8.069 8.290 0.012 0.000 0.290 80 Y N -0.007 120.291 120.300 -0.003 0.000 2.607 80 Y HA 0.104 4.656 4.550 0.002 0.000 0.266 80 Y C 0.379 176.279 175.900 -0.001 0.000 1.178 80 Y CA -1.338 56.762 58.100 -0.001 0.000 1.226 80 Y CB 0.673 39.130 38.460 -0.005 0.000 1.144 80 Y HN -0.726 7.559 8.280 0.009 0.000 0.528 81 K N 2.165 122.567 120.400 0.002 0.000 2.189 81 K HA -0.510 3.809 4.320 -0.003 0.000 0.207 81 K C 1.081 177.691 176.600 0.017 0.000 1.046 81 K CA 4.038 60.327 56.287 0.004 0.000 0.928 81 K CB -0.405 32.096 32.500 0.001 0.000 0.720 81 K HN 0.330 8.503 8.250 -0.001 0.076 0.458 82 D N -1.033 119.377 120.400 0.016 0.000 2.084 82 D HA -0.262 4.391 4.640 0.021 0.000 0.196 82 D C 2.317 178.636 176.300 0.031 0.000 0.985 82 D CA 3.890 57.902 54.000 0.021 0.000 0.826 82 D CB -0.344 40.465 40.800 0.016 0.000 0.978 82 D HN 0.023 8.369 8.370 0.011 0.030 0.456 83 L N -0.309 120.933 121.223 0.032 0.000 2.072 83 L HA -0.270 4.101 4.340 0.051 0.000 0.205 83 L C 1.182 178.078 176.870 0.044 0.000 1.079 83 L CA 2.490 57.355 54.840 0.041 0.000 0.752 83 L CB -0.327 41.752 42.059 0.035 0.000 0.906 83 L HN -0.699 7.547 8.230 0.027 0.000 0.436 84 A N -2.129 120.712 122.820 0.036 0.000 1.933 84 A HA -0.368 3.983 4.320 0.051 0.000 0.218 84 A C 1.582 179.217 177.584 0.086 0.000 1.175 84 A CA 3.006 55.075 52.037 0.054 0.000 0.628 84 A CB -0.873 18.139 19.000 0.020 0.000 0.814 84 A HN 0.752 8.806 8.150 0.027 0.112 0.444 85 A N -1.831 121.029 122.820 0.068 0.000 1.933 85 A HA -0.264 4.108 4.320 0.086 0.000 0.218 85 A C 1.506 179.127 177.584 0.063 0.000 1.175 85 A CA 2.681 54.758 52.037 0.068 0.000 0.628 85 A CB -0.724 18.304 19.000 0.047 0.000 0.814 85 A HN -0.182 7.882 8.150 0.050 0.116 0.444 86 L N -1.409 119.854 121.223 0.066 0.000 2.046 86 L HA -0.318 4.055 4.340 0.055 0.000 0.208 86 L C 1.617 178.543 176.870 0.093 0.000 1.077 86 L CA 3.251 58.138 54.840 0.077 0.000 0.747 86 L CB -0.071 42.052 42.059 0.106 0.000 0.896 86 L HN -0.695 7.463 8.230 0.063 0.110 0.432 87 L N -5.050 116.229 121.223 0.094 0.000 2.131 87 L HA -0.367 4.043 4.340 0.117 0.000 0.206 87 L C 2.116 179.011 176.870 0.041 0.000 1.087 87 L CA 2.909 57.795 54.840 0.076 0.000 0.767 87 L CB -0.424 41.652 42.059 0.029 0.000 0.917 87 L HN -0.900 7.380 8.230 0.083 0.000 0.441 88 H N -0.067 119.003 119.070 -0.000 0.000 2.389 88 H HA -0.306 4.201 4.556 -0.082 0.000 0.299 88 H C 2.884 178.202 175.328 -0.017 0.000 1.081 88 H CA 3.702 59.719 56.048 -0.052 0.000 1.345 88 H CB 0.432 30.139 29.762 -0.093 0.000 1.393 88 H HN -0.116 8.128 8.280 0.064 0.074 0.520 89 D N -0.824 119.573 120.400 -0.006 0.000 2.310 89 D HA -0.125 4.495 4.640 -0.033 0.000 0.212 89 D C 1.211 177.504 176.300 -0.010 0.000 0.965 89 D CA 2.893 56.885 54.000 -0.013 0.000 0.879 89 D CB -0.289 40.517 40.800 0.010 0.000 0.921 89 D HN 0.109 8.497 8.370 0.029 0.000 0.510 90 G N -3.151 105.651 108.800 0.003 0.000 2.838 90 G HA2 0.049 4.011 3.960 0.003 0.000 0.210 90 G HA3 0.049 4.023 3.960 0.023 0.000 0.210 90 G C 0.757 175.658 174.900 0.001 0.000 1.153 90 G CA 0.117 45.222 45.100 0.008 0.000 0.778 90 G HN -0.809 7.330 8.290 0.014 0.160 0.539 91 I N 0.936 121.501 120.570 -0.010 0.000 2.142 91 I HA -0.242 3.929 4.170 0.002 0.000 0.240 91 I C -0.637 175.470 176.117 -0.016 0.000 1.078 91 I CA 3.723 65.016 61.300 -0.011 0.000 1.343 91 I CB -1.371 36.614 38.000 -0.025 0.000 1.046 91 I HN -0.726 7.315 8.210 -0.018 0.158 0.405 92 P HA -0.080 4.330 4.420 -0.017 0.000 0.206 92 P C -0.857 176.435 177.300 -0.014 0.000 1.212 92 P CA 1.033 64.120 63.100 -0.022 0.000 0.919 92 P CB 0.361 32.043 31.700 -0.030 0.000 0.755 93 V N -2.425 117.481 119.914 -0.013 0.000 3.040 93 V HA 0.210 4.326 4.120 -0.007 0.000 0.312 93 V C 0.192 176.282 176.094 -0.007 0.000 1.115 93 V CA -2.147 60.148 62.300 -0.008 0.000 0.998 93 V CB 3.493 35.311 31.823 -0.008 0.000 1.042 93 V HN -0.359 7.821 8.190 -0.018 0.000 0.433 94 V N 2.704 122.615 119.914 -0.005 0.000 2.672 94 V HA -0.063 4.055 4.120 -0.004 0.000 0.242 94 V C 0.569 176.661 176.094 -0.004 0.000 1.059 94 V CA 2.509 64.806 62.300 -0.004 0.000 1.081 94 V CB 0.741 32.562 31.823 -0.004 0.000 0.752 94 V HN 0.287 8.474 8.190 -0.005 0.000 0.472 95 S N -1.259 114.438 115.700 -0.004 0.000 2.510 95 S HA -0.030 4.335 4.470 -0.004 0.103 0.230 95 S C 0.843 175.441 174.600 -0.003 0.000 1.066 95 S CA 1.753 59.951 58.200 -0.004 0.000 0.941 95 S CB 0.350 63.548 63.200 -0.004 0.000 0.829 95 S HN -0.204 8.158 8.310 -0.004 -0.054 0.530 96 S N -1.963 113.735 115.700 -0.003 0.000 2.517 96 S HA 0.199 4.668 4.470 -0.002 0.000 0.214 96 S C -1.475 173.124 174.600 -0.003 0.000 0.991 96 S CA 0.728 58.926 58.200 -0.003 0.000 0.906 96 S CB 0.486 63.684 63.200 -0.003 0.000 0.789 96 S HN -0.136 8.100 8.310 -0.003 0.072 0.513 97 S N 0.000 115.698 115.700 -0.003 0.000 2.498 97 S HA 0.000 4.502 4.470 -0.003 -0.034 0.327 97 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 97 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 97 S HN 0.000 8.034 8.310 -0.003 0.274 0.517