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 2jqr_1_B DATA FIRST_RESID 6 DATA SEQUENCE KITVHFINRD GETLTTKGKI GDSLLDVVVQ NNLDIDGFGA CEGTLACSTC DATA SEQUENCE HLIFEQHIFE KLEAITDEEN DMLDCAYGLT DRSRLGCQIS LTKAMDNMTV DATA SEQUENCE RVP 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 6 K HA 0.000 4.325 4.320 0.009 0.000 0.191 6 K C 0.000 176.602 176.600 0.003 0.000 0.988 6 K CA 0.000 56.291 56.287 0.006 0.000 0.838 6 K CB 0.000 32.503 32.500 0.005 0.000 1.064 7 I N -4.260 116.310 120.570 -0.000 0.000 2.828 7 I HA 0.446 4.679 4.170 -0.008 -0.068 0.302 7 I C -1.512 174.587 176.117 -0.031 0.000 1.101 7 I CA -1.558 59.736 61.300 -0.010 0.000 1.031 7 I CB 3.341 41.339 38.000 -0.004 0.000 1.231 7 I HN 0.895 9.107 8.210 0.004 0.000 0.427 8 T N 5.642 120.158 114.554 -0.062 0.000 2.817 8 T HA 0.471 4.921 4.350 -0.111 -0.166 0.293 8 T C -0.711 173.856 174.700 -0.222 0.000 0.964 8 T CA 0.355 62.371 62.100 -0.140 0.000 1.085 8 T CB 0.616 69.380 68.868 -0.174 0.000 0.921 8 T HN 0.499 9.076 8.240 -0.046 -0.364 0.502 9 V N 6.022 125.789 119.914 -0.246 0.000 2.588 9 V HA 0.318 4.381 4.120 -0.292 -0.118 0.304 9 V C -1.696 174.215 176.094 -0.304 0.000 1.042 9 V CA -1.715 60.423 62.300 -0.270 0.000 0.877 9 V CB 2.782 34.513 31.823 -0.153 0.000 0.996 9 V HN 1.156 9.137 8.190 -0.170 0.107 0.425 10 H N 6.034 125.046 119.070 -0.096 0.000 2.459 10 H HA 0.632 5.416 4.556 0.100 -0.168 0.332 10 H C -1.075 174.169 175.328 -0.140 0.000 1.094 10 H CA -2.080 53.956 56.048 -0.019 0.000 1.224 10 H CB 2.328 32.074 29.762 -0.027 0.000 1.449 10 H HN 0.575 8.723 8.280 -0.220 0.000 0.484 11 F N 1.800 121.765 119.950 0.026 0.000 2.449 11 F HA 0.497 5.154 4.527 -0.073 -0.173 0.342 11 F C -0.547 175.230 175.800 -0.038 0.000 1.127 11 F CA -1.718 56.251 58.000 -0.052 0.000 0.975 11 F CB 1.953 40.883 39.000 -0.115 0.000 1.146 11 F HN 1.122 9.573 8.300 0.446 0.117 0.444 12 I N 5.052 125.676 120.570 0.091 0.000 2.294 12 I HA 0.047 4.382 4.170 0.053 -0.132 0.295 12 I C -0.929 175.218 176.117 0.050 0.000 1.098 12 I CA -0.146 61.182 61.300 0.048 0.000 1.277 12 I CB -0.463 37.538 38.000 0.003 0.000 1.434 12 I HN 0.843 9.065 8.210 0.021 0.000 0.498 13 N N 6.705 125.433 118.700 0.046 0.000 2.354 13 N HA -0.057 4.707 4.740 0.040 0.000 0.246 13 N C 1.012 176.536 175.510 0.023 0.000 1.285 13 N CA -0.124 52.943 53.050 0.029 0.000 0.925 13 N CB 1.549 40.037 38.487 0.002 0.000 1.174 13 N HN 0.361 8.767 8.380 0.044 0.000 0.478 14 R N -0.540 119.975 120.500 0.025 0.000 2.148 14 R HA -0.172 4.186 4.340 0.029 0.000 0.227 14 R C 0.072 176.382 176.300 0.016 0.000 1.103 14 R CA 2.306 58.422 56.100 0.026 0.000 0.983 14 R CB -0.552 29.767 30.300 0.031 0.000 0.874 14 R HN 0.507 8.794 8.270 0.027 0.000 0.451 15 D N -5.354 115.052 120.400 0.009 0.000 2.348 15 D HA -0.123 4.519 4.640 0.004 0.000 0.216 15 D C 0.572 176.875 176.300 0.004 0.000 0.970 15 D CA -0.224 53.778 54.000 0.004 0.000 0.889 15 D CB -0.697 40.103 40.800 -0.001 0.000 0.912 15 D HN -0.661 7.686 8.370 0.007 0.027 0.524 16 G N -1.319 107.484 108.800 0.006 0.000 2.195 16 G HA2 -0.387 3.576 3.960 0.005 0.000 0.224 16 G HA3 -0.387 3.574 3.960 0.003 0.000 0.224 16 G C -0.530 174.372 174.900 0.004 0.000 0.990 16 G CA -0.256 44.846 45.100 0.004 0.000 0.639 16 G HN -0.352 7.771 8.290 0.009 0.172 0.514 17 E N 1.651 121.854 120.200 0.004 0.000 2.354 17 E HA 0.054 4.405 4.350 0.003 0.000 0.269 17 E C -0.622 175.989 176.600 0.017 0.000 1.036 17 E CA -0.285 56.118 56.400 0.005 0.000 0.876 17 E CB 0.578 30.277 29.700 -0.001 0.000 1.009 17 E HN -0.417 8.139 8.360 0.003 -0.194 0.416 18 T N 5.430 119.997 114.554 0.022 0.000 2.743 18 T HA 0.485 5.089 4.350 0.066 -0.214 0.293 18 T C -0.389 174.354 174.700 0.072 0.000 0.945 18 T CA 0.285 62.415 62.100 0.049 0.000 1.030 18 T CB 0.773 69.657 68.868 0.026 0.000 0.912 18 T HN 0.257 8.505 8.240 0.012 0.000 0.483 19 L N 10.215 131.503 121.223 0.109 0.000 2.255 19 L HA 0.339 4.705 4.340 0.044 0.000 0.289 19 L C -1.170 175.810 176.870 0.184 0.000 1.046 19 L CA -1.614 53.277 54.840 0.086 0.000 0.816 19 L CB 0.106 42.156 42.059 -0.016 0.000 1.197 19 L HN 1.191 9.391 8.230 0.143 0.115 0.427 20 T N 8.833 123.475 114.554 0.147 0.000 2.767 20 T HA 0.450 5.064 4.350 0.189 -0.151 0.284 20 T C -0.907 173.832 174.700 0.065 0.000 0.973 20 T CA 0.529 62.726 62.100 0.162 0.000 0.996 20 T CB 1.333 70.337 68.868 0.226 0.000 0.927 20 T HN 0.353 8.651 8.240 0.098 0.000 0.456 21 T N 6.470 121.049 114.554 0.042 0.000 2.787 21 T HA 0.331 4.684 4.350 0.005 0.000 0.297 21 T C -2.494 172.208 174.700 0.005 0.000 1.221 21 T CA -2.601 59.512 62.100 0.021 0.000 1.006 21 T CB 1.921 70.797 68.868 0.014 0.000 1.328 21 T HN 0.746 9.004 8.240 0.029 0.000 0.509 22 K N 1.274 121.678 120.400 0.006 0.000 2.316 22 K HA 0.897 5.412 4.320 -0.010 -0.201 0.251 22 K C -1.066 175.545 176.600 0.019 0.000 0.934 22 K CA -1.671 54.617 56.287 0.002 0.000 0.802 22 K CB 3.924 36.421 32.500 -0.005 0.000 1.171 22 K HN 0.215 8.467 8.250 0.004 0.000 0.426 23 G N 0.509 109.323 108.800 0.023 0.000 2.680 23 G HA2 0.533 4.510 3.960 0.029 0.000 0.290 23 G HA3 0.533 4.522 3.960 0.049 0.000 0.290 23 G C -2.554 172.360 174.900 0.023 0.000 1.355 23 G CA -0.793 44.327 45.100 0.032 0.000 0.903 23 G HN 0.389 8.687 8.290 0.014 0.000 0.474 24 K N -0.174 120.241 120.400 0.025 0.000 2.130 24 K HA 0.386 4.715 4.320 0.016 0.000 0.268 24 K C -0.094 176.520 176.600 0.023 0.000 0.983 24 K CA -1.546 54.753 56.287 0.020 0.000 0.893 24 K CB 1.515 34.025 32.500 0.017 0.000 1.066 24 K HN -0.346 8.113 8.250 0.029 -0.192 0.450 25 I N 2.239 122.820 120.570 0.018 0.000 2.845 25 I HA -0.532 3.746 4.170 0.022 -0.095 0.296 25 I C 0.740 176.869 176.117 0.019 0.000 1.216 25 I CA 1.879 63.190 61.300 0.018 0.000 1.438 25 I CB -0.199 37.809 38.000 0.014 0.000 1.342 25 I HN 0.299 8.518 8.210 0.015 0.000 0.577 26 G N 6.710 115.523 108.800 0.021 0.000 2.254 26 G HA2 -0.420 3.550 3.960 0.017 0.000 0.225 26 G HA3 -0.420 3.550 3.960 0.018 0.000 0.225 26 G C -0.400 174.518 174.900 0.030 0.000 1.003 26 G CA -0.470 44.643 45.100 0.021 0.000 0.622 26 G HN 0.283 8.477 8.290 0.022 0.109 0.507 27 D N 3.056 123.478 120.400 0.037 0.000 2.414 27 D HA 0.058 4.725 4.640 0.045 0.000 0.242 27 D C 0.021 176.362 176.300 0.068 0.000 1.129 27 D CA 0.667 54.697 54.000 0.050 0.000 0.885 27 D CB 0.922 41.753 40.800 0.052 0.000 1.198 27 D HN -0.133 8.171 8.370 0.034 0.086 0.437 28 S N 2.630 118.378 115.700 0.080 0.000 2.624 28 S HA 0.331 5.048 4.470 0.102 -0.186 0.263 28 S C 1.628 176.320 174.600 0.154 0.000 1.287 28 S CA -0.752 57.513 58.200 0.110 0.000 0.990 28 S CB 1.908 65.172 63.200 0.106 0.000 0.950 28 S HN 0.336 9.058 8.310 0.071 -0.369 0.561 29 L N 0.541 121.891 121.223 0.212 0.000 2.275 29 L HA -0.156 4.342 4.340 0.262 0.000 0.215 29 L C 1.657 178.725 176.870 0.329 0.000 1.119 29 L CA 2.883 57.896 54.840 0.289 0.000 0.790 29 L CB -0.307 41.961 42.059 0.348 0.000 0.919 29 L HN 0.244 8.600 8.230 0.209 0.000 0.443 30 L N -0.303 121.117 121.223 0.328 0.000 2.072 30 L HA -0.333 4.361 4.340 0.590 0.000 0.205 30 L C 1.087 178.073 176.870 0.193 0.000 1.079 30 L CA 3.144 58.201 54.840 0.362 0.000 0.752 30 L CB -0.615 41.611 42.059 0.278 0.000 0.906 30 L HN -0.620 7.753 8.230 0.275 0.022 0.436 31 D N -0.025 120.459 120.400 0.141 0.000 2.116 31 D HA -0.384 4.300 4.640 0.074 0.000 0.193 31 D C 2.637 178.975 176.300 0.064 0.000 0.998 31 D CA 4.010 58.063 54.000 0.087 0.000 0.836 31 D CB -0.611 40.234 40.800 0.074 0.000 0.951 31 D HN -0.179 8.281 8.370 0.148 0.000 0.449 32 V N 0.079 120.045 119.914 0.088 0.000 2.287 32 V HA -0.480 3.666 4.120 0.044 0.000 0.248 32 V C 2.235 178.297 176.094 -0.053 0.000 1.053 32 V CA 4.568 66.906 62.300 0.063 0.000 1.027 32 V CB -0.006 31.923 31.823 0.177 0.000 0.646 32 V HN -0.290 7.977 8.190 0.127 0.000 0.447 33 V N -0.486 119.360 119.914 -0.114 0.000 2.358 33 V HA -0.438 3.393 4.120 -0.483 0.000 0.246 33 V C 1.736 177.737 176.094 -0.156 0.000 1.047 33 V CA 4.467 66.576 62.300 -0.319 0.000 1.035 33 V CB -0.228 31.269 31.823 -0.544 0.000 0.658 33 V HN -0.544 7.563 8.190 -0.002 0.082 0.452 34 V N 0.219 120.111 119.914 -0.036 0.000 2.307 34 V HA -0.465 3.647 4.120 -0.014 0.000 0.245 34 V C 2.587 178.668 176.094 -0.021 0.000 1.045 34 V CA 4.554 66.851 62.300 -0.005 0.000 1.024 34 V CB -0.219 31.629 31.823 0.042 0.000 0.651 34 V HN 0.449 8.539 8.190 0.012 0.107 0.449 35 Q N 0.281 120.072 119.800 -0.015 0.000 2.084 35 Q HA -0.296 4.039 4.340 -0.009 0.000 0.202 35 Q C 1.727 177.708 176.000 -0.032 0.000 0.978 35 Q CA 3.231 59.025 55.803 -0.015 0.000 0.844 35 Q CB -0.043 28.693 28.738 -0.002 0.000 0.898 35 Q HN 0.257 8.525 8.270 -0.004 0.000 0.426 36 N N -3.834 114.832 118.700 -0.056 0.000 2.383 36 N HA 0.055 4.765 4.740 -0.049 0.000 0.192 36 N C -1.021 174.436 175.510 -0.089 0.000 1.141 36 N CA -0.005 53.003 53.050 -0.070 0.000 0.851 36 N CB 0.035 38.472 38.487 -0.083 0.000 0.976 36 N HN -0.692 7.648 8.380 -0.067 0.000 0.465 37 N N -2.878 115.771 118.700 -0.085 0.000 2.714 37 N HA -0.430 4.266 4.740 -0.073 0.000 0.252 37 N C -0.758 174.680 175.510 -0.121 0.000 1.014 37 N CA 1.213 54.213 53.050 -0.083 0.000 0.735 37 N CB -1.612 36.842 38.487 -0.055 0.000 0.924 37 N HN -0.434 7.714 8.380 -0.072 0.189 0.540 38 L N -1.640 119.466 121.223 -0.196 0.000 2.456 38 L HA -0.047 4.164 4.340 -0.214 0.000 0.272 38 L C 0.017 176.765 176.870 -0.204 0.000 1.189 38 L CA 0.918 55.600 54.840 -0.263 0.000 0.846 38 L CB 0.553 42.314 42.059 -0.497 0.000 1.111 38 L HN -0.814 7.279 8.230 -0.216 0.008 0.475 39 D N 3.811 124.114 120.400 -0.161 0.000 2.713 39 D HA -0.039 4.552 4.640 -0.081 0.000 0.229 39 D C -1.217 175.023 176.300 -0.099 0.000 1.136 39 D CA -0.032 53.907 54.000 -0.102 0.000 1.010 39 D CB -1.393 39.364 40.800 -0.071 0.000 1.084 39 D HN 0.281 8.554 8.370 -0.162 0.000 0.495 40 I N 3.132 123.635 120.570 -0.111 0.000 2.359 40 I HA 0.090 4.236 4.170 -0.040 0.000 0.284 40 I C -0.869 175.273 176.117 0.043 0.000 1.018 40 I CA -1.071 60.194 61.300 -0.058 0.000 1.173 40 I CB 1.783 39.690 38.000 -0.154 0.000 1.326 40 I HN -0.489 7.592 8.210 -0.129 0.051 0.462 41 D N 9.108 129.531 120.400 0.038 0.000 2.586 41 D HA -0.188 4.471 4.640 0.033 0.000 0.234 41 D C 1.446 177.796 176.300 0.083 0.000 1.132 41 D CA 1.967 55.993 54.000 0.044 0.000 0.860 41 D CB 0.303 41.116 40.800 0.022 0.000 1.159 41 D HN 0.595 8.976 8.370 0.018 0.000 0.490 42 G N 2.646 111.491 108.800 0.074 0.000 2.189 42 G HA2 -0.440 3.549 3.960 0.048 0.000 0.267 42 G HA3 -0.440 3.549 3.960 0.048 0.000 0.267 42 G C -0.950 174.013 174.900 0.104 0.000 0.975 42 G CA 0.563 45.704 45.100 0.068 0.000 0.644 42 G HN 0.386 8.709 8.290 0.056 0.000 0.537 43 F N 2.756 122.706 119.950 0.000 0.000 2.543 43 F HA -0.338 4.388 4.527 0.032 -0.180 0.375 43 F C 0.049 175.858 175.800 0.015 0.000 1.075 43 F CA 1.326 59.333 58.000 0.013 0.000 1.225 43 F CB 0.116 39.114 39.000 -0.004 0.000 1.099 43 F HN -0.661 7.738 8.300 0.263 0.059 0.561 44 G N 6.506 115.208 108.800 -0.164 0.000 2.142 44 G HA2 -0.343 3.536 3.960 -0.134 0.000 0.225 44 G HA3 -0.343 3.686 3.960 0.115 0.000 0.225 44 G C -0.083 174.809 174.900 -0.013 0.000 1.015 44 G CA -0.236 44.840 45.100 -0.040 0.000 0.716 44 G HN 0.110 8.123 8.290 -0.461 0.000 0.508 45 A N 1.072 123.869 122.820 -0.037 0.000 1.884 45 A HA -0.266 4.056 4.320 0.004 0.000 0.219 45 A C 0.964 178.543 177.584 -0.010 0.000 1.197 45 A CA 2.961 54.990 52.037 -0.014 0.000 0.637 45 A CB -0.242 18.745 19.000 -0.021 0.000 0.827 45 A HN 0.243 8.346 8.150 -0.078 0.000 0.450 46 C N -5.030 114.258 119.300 -0.019 0.000 2.573 46 C HA 0.197 4.655 4.460 -0.004 0.000 0.273 46 C C -0.077 174.912 174.990 -0.001 0.000 1.346 46 C CA -1.449 57.563 59.018 -0.010 0.000 1.702 46 C CB -0.839 26.893 27.740 -0.013 0.000 1.751 46 C HN -0.541 7.667 8.230 -0.036 0.000 0.583 47 E N -0.085 120.118 120.200 0.005 0.000 2.360 47 E HA -0.433 3.975 4.350 0.032 -0.039 0.238 47 E C -0.216 176.395 176.600 0.019 0.000 1.186 47 E CA 0.559 56.971 56.400 0.020 0.000 0.719 47 E CB -2.299 27.413 29.700 0.020 0.000 1.236 47 E HN 0.308 8.455 8.360 0.001 0.213 0.386 48 G N -2.461 106.346 108.800 0.012 0.000 2.298 48 G HA2 -0.333 3.632 3.960 0.007 0.000 0.287 48 G HA3 -0.333 3.645 3.960 0.029 0.000 0.287 48 G C -0.117 174.790 174.900 0.011 0.000 1.075 48 G CA 0.662 45.771 45.100 0.015 0.000 0.960 48 G HN 0.440 8.716 8.290 -0.002 0.013 0.502 49 T N -2.760 111.796 114.554 0.003 0.000 3.182 49 T HA 0.151 4.504 4.350 0.005 0.000 0.277 49 T C 0.771 175.471 174.700 -0.001 0.000 1.013 49 T CA -1.451 60.650 62.100 0.003 0.000 0.900 49 T CB 1.393 70.263 68.868 0.002 0.000 1.098 49 T HN -0.425 7.814 8.240 -0.002 0.000 0.543 50 L N -2.115 119.106 121.223 -0.004 0.000 3.597 50 L HA -0.399 3.936 4.340 -0.009 0.000 0.440 50 L C -1.424 175.441 176.870 -0.008 0.000 1.277 50 L CA 0.760 55.596 54.840 -0.006 0.000 0.852 50 L CB -2.797 39.260 42.059 -0.003 0.000 1.708 50 L HN 0.069 8.233 8.230 -0.004 0.063 0.885 51 A N -4.148 118.666 122.820 -0.011 0.000 2.609 51 A HA 0.225 4.540 4.320 -0.008 0.000 0.286 51 A C -0.532 177.044 177.584 -0.013 0.000 1.138 51 A CA -0.176 51.855 52.037 -0.010 0.000 0.960 51 A CB 1.314 20.310 19.000 -0.007 0.000 1.208 51 A HN -0.479 7.663 8.150 -0.013 0.000 0.541 52 C N -4.566 114.721 119.300 -0.021 0.000 3.332 52 C HA 0.306 4.756 4.460 -0.017 0.000 0.329 52 C C -1.921 173.050 174.990 -0.031 0.000 1.434 52 C CA -1.708 57.295 59.018 -0.026 0.000 1.314 52 C CB 1.714 29.433 27.740 -0.034 0.000 1.664 52 C HN -0.577 7.581 8.230 -0.022 0.059 0.457 53 S N -2.288 113.397 115.700 -0.025 0.000 2.650 53 S HA 0.149 4.606 4.470 -0.022 0.000 0.240 53 S C 0.842 175.434 174.600 -0.013 0.000 1.007 53 S CA 0.456 58.648 58.200 -0.013 0.000 0.984 53 S CB 0.642 63.846 63.200 0.007 0.000 0.910 53 S HN 0.168 8.467 8.310 -0.018 0.000 0.509 54 T N 1.498 116.001 114.554 -0.085 0.000 3.035 54 T HA -0.150 4.175 4.350 -0.042 0.000 0.268 54 T C 0.888 175.322 174.700 -0.443 0.000 1.109 54 T CA 2.573 64.586 62.100 -0.145 0.000 1.119 54 T CB -0.375 68.417 68.868 -0.127 0.000 0.900 54 T HN -0.406 7.722 8.240 -0.087 0.060 0.503 55 C N -1.334 117.631 119.300 -0.558 0.000 2.614 55 C HA 0.325 3.122 4.460 -2.771 0.000 0.299 55 C C -0.341 174.522 174.990 -0.211 0.000 1.293 55 C CA -3.250 55.136 59.018 -1.053 0.000 1.713 55 C CB -2.007 25.349 27.740 -0.639 0.000 1.890 55 C HN -0.111 7.886 8.230 -0.312 0.047 0.602 56 H N 4.142 123.147 119.070 -0.109 0.000 3.070 56 H HA 0.061 4.867 4.556 0.107 -0.186 0.313 56 H C -1.370 174.063 175.328 0.176 0.000 0.997 56 H CA 0.448 56.540 56.048 0.074 0.000 1.438 56 H CB 0.399 30.202 29.762 0.068 0.000 1.455 56 H HN -0.785 7.422 8.280 0.030 0.090 0.575 57 L N 5.163 126.524 121.223 0.230 0.000 2.371 57 L HA 0.520 4.905 4.340 -0.147 -0.134 0.262 57 L C -1.528 175.290 176.870 -0.086 0.000 1.006 57 L CA -1.518 53.291 54.840 -0.052 0.000 0.818 57 L CB 4.885 46.853 42.059 -0.152 0.000 1.354 57 L HN 0.524 9.044 8.230 0.484 0.000 0.415 58 I N -0.549 119.855 120.570 -0.277 0.000 2.355 58 I HA 0.242 4.597 4.170 0.077 -0.139 0.288 58 I C -0.875 175.072 176.117 -0.284 0.000 0.999 58 I CA -0.654 60.565 61.300 -0.136 0.000 1.163 58 I CB 1.322 39.243 38.000 -0.132 0.000 1.316 58 I HN 0.223 8.235 8.210 -0.330 0.000 0.454 59 F N 7.539 127.480 119.950 -0.015 0.000 2.403 59 F HA 0.337 4.847 4.527 -0.029 0.000 0.326 59 F C 0.191 175.970 175.800 -0.036 0.000 1.081 59 F CA -1.182 56.816 58.000 -0.004 0.000 1.041 59 F CB 2.460 41.530 39.000 0.117 0.000 1.234 59 F HN 0.766 9.275 8.300 0.348 0.000 0.503 60 E N 0.353 120.617 120.200 0.107 0.000 2.415 60 E HA -0.204 4.177 4.350 0.052 0.000 0.262 60 E C 0.438 177.081 176.600 0.071 0.000 1.038 60 E CA 0.666 57.097 56.400 0.051 0.000 0.921 60 E CB 0.638 30.339 29.700 0.002 0.000 0.950 60 E HN 0.472 8.883 8.360 0.085 0.000 0.438 61 Q N 3.459 123.318 119.800 0.098 0.000 2.096 61 Q HA -0.353 4.089 4.340 0.170 0.000 0.204 61 Q C 1.014 177.110 176.000 0.159 0.000 0.982 61 Q CA 3.899 59.786 55.803 0.140 0.000 0.850 61 Q CB -0.292 28.516 28.738 0.117 0.000 0.901 61 Q HN 0.624 8.954 8.270 0.101 0.000 0.422 62 H N -5.406 113.734 119.070 0.117 0.000 2.457 62 H HA -0.144 4.622 4.556 0.081 -0.161 0.294 62 H C 0.615 175.996 175.328 0.090 0.000 1.064 62 H CA 1.898 57.999 56.048 0.088 0.000 1.330 62 H CB -0.736 29.063 29.762 0.061 0.000 1.395 62 H HN 0.143 8.578 8.280 0.258 0.000 0.541 63 I N -0.766 119.498 120.570 -0.510 0.000 2.193 63 I HA -0.319 3.731 4.170 -0.200 0.000 0.240 63 I C 1.463 177.534 176.117 -0.076 0.000 1.084 63 I CA 0.245 61.391 61.300 -0.257 0.000 1.365 63 I CB -0.724 37.159 38.000 -0.195 0.000 1.064 63 I HN -0.888 6.853 8.210 -0.757 0.015 0.410 64 F N 1.683 121.560 119.950 -0.123 0.000 2.115 64 F HA -0.470 3.895 4.527 -0.271 0.000 0.300 64 F C 1.545 177.278 175.800 -0.110 0.000 1.092 64 F CA 3.971 61.892 58.000 -0.131 0.000 1.245 64 F CB 0.156 39.144 39.000 -0.021 0.000 0.995 64 F HN 0.400 8.811 8.300 0.185 0.000 0.481 65 E N -3.030 117.157 120.200 -0.021 0.000 2.409 65 E HA -0.197 4.019 4.350 -0.223 0.000 0.198 65 E C 0.897 177.406 176.600 -0.152 0.000 1.024 65 E CA 1.937 58.282 56.400 -0.092 0.000 0.861 65 E CB -0.283 29.451 29.700 0.056 0.000 0.788 65 E HN -0.045 8.376 8.360 0.127 0.014 0.521 66 K N -3.027 117.282 120.400 -0.152 0.000 2.414 66 K HA 0.171 4.422 4.320 -0.115 0.000 0.204 66 K C -0.370 176.125 176.600 -0.175 0.000 1.026 66 K CA -0.963 55.248 56.287 -0.126 0.000 1.108 66 K CB 0.341 32.806 32.500 -0.058 0.000 0.855 66 K HN -0.381 7.619 8.250 -0.145 0.163 0.517 67 L N -0.144 120.909 121.223 -0.285 0.000 2.464 67 L HA -0.078 4.122 4.340 -0.233 0.000 0.264 67 L C 0.299 177.023 176.870 -0.243 0.000 1.199 67 L CA -0.275 54.385 54.840 -0.301 0.000 0.818 67 L CB 0.551 42.330 42.059 -0.466 0.000 1.102 67 L HN -0.803 7.041 8.230 -0.368 0.165 0.473 68 E N 1.815 121.904 120.200 -0.185 0.000 2.442 68 E HA -0.152 4.128 4.350 -0.116 0.000 0.262 68 E C -0.574 175.934 176.600 -0.153 0.000 1.004 68 E CA -0.143 56.174 56.400 -0.137 0.000 0.928 68 E CB 0.491 30.132 29.700 -0.100 0.000 0.937 68 E HN 0.124 8.378 8.360 -0.176 0.000 0.446 69 A N 3.456 126.203 122.820 -0.121 0.000 2.587 69 A HA -0.135 4.102 4.320 -0.138 0.000 0.235 69 A C 0.359 177.885 177.584 -0.097 0.000 1.044 69 A CA 0.594 52.564 52.037 -0.112 0.000 0.754 69 A CB 0.204 19.158 19.000 -0.076 0.000 0.968 69 A HN 0.265 8.355 8.150 -0.101 0.000 0.509 70 I N 2.834 123.346 120.570 -0.096 0.000 2.588 70 I HA -0.031 4.098 4.170 -0.067 0.000 0.283 70 I C 0.040 176.132 176.117 -0.041 0.000 1.119 70 I CA 0.090 61.351 61.300 -0.065 0.000 1.419 70 I CB 1.152 39.123 38.000 -0.047 0.000 1.394 70 I HN -0.006 8.138 8.210 -0.109 0.000 0.562 71 T N 7.340 121.876 114.554 -0.031 0.000 2.874 71 T HA 0.174 4.510 4.350 -0.023 0.000 0.281 71 T C 0.683 175.374 174.700 -0.015 0.000 0.994 71 T CA -1.822 60.265 62.100 -0.022 0.000 1.015 71 T CB 1.206 70.063 68.868 -0.018 0.000 1.028 71 T HN 0.235 8.457 8.240 -0.031 0.000 0.523 72 D N 1.674 122.066 120.400 -0.013 0.000 2.144 72 D HA -0.309 4.326 4.640 -0.009 0.000 0.199 72 D C 2.132 178.428 176.300 -0.008 0.000 0.984 72 D CA 3.662 57.657 54.000 -0.009 0.000 0.834 72 D CB -0.097 40.698 40.800 -0.009 0.000 0.955 72 D HN 0.419 8.781 8.370 -0.013 0.000 0.465 73 E N -0.196 119.999 120.200 -0.008 0.000 2.051 73 E HA -0.343 4.004 4.350 -0.006 0.000 0.192 73 E C 1.898 178.494 176.600 -0.006 0.000 0.991 73 E CA 3.080 59.476 56.400 -0.007 0.000 0.799 73 E CB -0.119 29.577 29.700 -0.006 0.000 0.748 73 E HN 0.150 8.492 8.360 -0.009 0.012 0.449 74 E N -0.684 119.512 120.200 -0.006 0.000 2.051 74 E HA -0.432 3.917 4.350 -0.002 0.000 0.192 74 E C 1.976 178.573 176.600 -0.005 0.000 0.991 74 E CA 3.153 59.551 56.400 -0.003 0.000 0.799 74 E CB -0.129 29.571 29.700 -0.000 0.000 0.748 74 E HN -0.629 7.727 8.360 -0.008 0.000 0.449 75 N N -0.764 117.932 118.700 -0.005 0.000 2.149 75 N HA -0.317 4.420 4.740 -0.004 0.000 0.188 75 N C 2.207 177.711 175.510 -0.012 0.000 1.019 75 N CA 3.274 56.320 53.050 -0.006 0.000 0.857 75 N CB -0.172 38.313 38.487 -0.003 0.000 0.997 75 N HN -0.209 8.168 8.380 -0.006 0.000 0.426 76 D N -1.385 119.009 120.400 -0.010 0.000 2.144 76 D HA -0.194 4.439 4.640 -0.011 0.000 0.200 76 D C 1.662 177.953 176.300 -0.015 0.000 0.978 76 D CA 2.868 56.861 54.000 -0.011 0.000 0.833 76 D CB -0.327 40.468 40.800 -0.008 0.000 0.961 76 D HN -0.223 8.129 8.370 -0.009 0.012 0.470 77 M N -1.494 118.097 119.600 -0.016 0.000 2.193 77 M HA -0.075 4.395 4.480 -0.017 0.000 0.265 77 M C 2.222 178.501 176.300 -0.034 0.000 1.071 77 M CA 0.818 56.107 55.300 -0.020 0.000 1.140 77 M CB -0.081 32.510 32.600 -0.016 0.000 1.369 77 M HN -0.821 7.462 8.290 -0.013 0.000 0.423 78 L N 1.203 122.402 121.223 -0.040 0.000 2.131 78 L HA -0.359 3.913 4.340 -0.113 0.000 0.210 78 L C 1.317 178.131 176.870 -0.094 0.000 1.092 78 L CA 3.342 58.134 54.840 -0.079 0.000 0.759 78 L CB -0.535 41.492 42.059 -0.053 0.000 0.903 78 L HN 0.715 8.823 8.230 -0.026 0.107 0.435 79 D N -1.960 118.407 120.400 -0.054 0.000 2.190 79 D HA -0.218 4.392 4.640 -0.050 0.000 0.200 79 D C 0.587 176.861 176.300 -0.043 0.000 0.992 79 D CA 2.980 56.953 54.000 -0.044 0.000 0.854 79 D CB -0.237 40.548 40.800 -0.025 0.000 0.936 79 D HN 0.080 8.414 8.370 -0.038 0.013 0.462 80 C N -2.258 117.020 119.300 -0.036 0.000 2.697 80 C HA 0.170 4.626 4.460 -0.008 0.000 0.267 80 C C 0.394 175.379 174.990 -0.008 0.000 1.278 80 C CA -1.668 57.340 59.018 -0.016 0.000 1.708 80 C CB -0.589 27.147 27.740 -0.007 0.000 1.860 80 C HN -0.527 7.537 8.230 -0.038 0.143 0.589 81 A N 1.681 124.469 122.820 -0.054 0.000 2.425 81 A HA -0.085 4.262 4.320 0.046 0.000 0.242 81 A C -1.668 175.950 177.584 0.055 0.000 1.077 81 A CA -0.205 51.815 52.037 -0.030 0.000 0.781 81 A CB 0.703 19.538 19.000 -0.275 0.000 1.020 81 A HN -0.441 7.476 8.150 -0.098 0.175 0.494 82 Y N 4.046 124.382 120.300 0.061 0.000 2.336 82 Y HA -0.152 4.427 4.550 0.048 0.000 0.331 82 Y C 0.734 176.732 175.900 0.163 0.000 1.211 82 Y CA 0.835 58.986 58.100 0.084 0.000 1.346 82 Y CB 1.514 40.021 38.460 0.079 0.000 1.271 82 Y HN 0.320 8.791 8.280 0.317 0.000 0.538 83 G N 3.592 111.965 108.800 -0.711 0.000 2.273 83 G HA2 -0.446 3.179 3.960 -0.558 0.000 0.280 83 G HA3 -0.446 3.298 3.960 -0.361 0.000 0.280 83 G C -0.423 174.487 174.900 0.017 0.000 1.047 83 G CA 0.279 45.115 45.100 -0.439 0.000 0.869 83 G HN 0.311 8.014 8.290 -0.978 0.000 0.502 84 L N -0.094 121.122 121.223 -0.011 0.000 2.490 84 L HA -0.118 4.267 4.340 0.075 0.000 0.274 84 L C 1.064 177.938 176.870 0.006 0.000 1.201 84 L CA 0.679 55.522 54.840 0.006 0.000 0.869 84 L CB 0.464 42.467 42.059 -0.093 0.000 1.123 84 L HN -0.034 8.128 8.230 -0.114 0.000 0.484 85 T N 1.521 116.097 114.554 0.037 0.000 2.858 85 T HA 0.246 4.569 4.350 -0.045 0.000 0.285 85 T C 0.228 174.874 174.700 -0.089 0.000 1.052 85 T CA -1.925 60.156 62.100 -0.032 0.000 1.009 85 T CB 2.537 71.380 68.868 -0.041 0.000 1.241 85 T HN 0.522 8.830 8.240 0.113 0.000 0.542 86 D N -1.076 119.237 120.400 -0.146 0.000 2.363 86 D HA -0.034 4.521 4.640 -0.142 0.000 0.226 86 D C 0.043 175.973 176.300 -0.618 0.000 1.020 86 D CA 1.654 55.520 54.000 -0.224 0.000 0.892 86 D CB -0.361 40.349 40.800 -0.151 0.000 0.900 86 D HN 0.336 8.633 8.370 -0.121 0.000 0.531 87 R N -2.176 117.947 120.500 -0.627 0.000 2.700 87 R HA 0.180 2.729 4.340 -2.985 0.000 0.399 87 R C -1.514 174.578 176.300 -0.347 0.000 1.115 87 R CA -1.043 54.380 56.100 -1.129 0.000 1.058 87 R CB 0.563 30.559 30.300 -0.507 0.000 1.389 87 R HN -0.411 7.592 8.270 -0.323 0.074 0.582 88 S N 0.753 116.412 115.700 -0.069 0.000 2.508 88 S HA 0.738 5.675 4.470 0.438 -0.204 0.284 88 S C -0.039 174.823 174.600 0.436 0.000 1.192 88 S CA -0.078 58.313 58.200 0.319 0.000 1.070 88 S CB 1.135 64.504 63.200 0.280 0.000 1.004 88 S HN -0.784 7.340 8.310 -0.202 0.065 0.493 89 R N 1.611 122.438 120.500 0.546 0.000 2.799 89 R HA 0.348 4.836 4.340 0.247 0.000 0.270 89 R C -2.045 174.481 176.300 0.378 0.000 1.010 89 R CA -3.151 53.170 56.100 0.369 0.000 0.916 89 R CB 4.011 34.428 30.300 0.195 0.000 1.228 89 R HN 0.523 9.220 8.270 0.712 0.000 0.469 90 L N -0.021 121.329 121.223 0.212 0.000 2.315 90 L HA 0.100 4.564 4.340 0.207 0.000 0.283 90 L C 0.813 177.810 176.870 0.212 0.000 1.089 90 L CA -0.177 54.768 54.840 0.175 0.000 0.833 90 L CB -0.422 41.681 42.059 0.074 0.000 1.170 90 L HN 0.599 9.307 8.230 0.141 -0.393 0.442 91 G N 4.242 113.210 108.800 0.280 0.000 2.450 91 G HA2 -0.256 3.974 3.960 0.449 0.000 0.220 91 G HA3 -0.256 4.036 3.960 0.477 -0.045 0.220 91 G C 1.244 176.300 174.900 0.260 0.000 1.130 91 G CA 2.075 47.395 45.100 0.367 0.000 0.760 91 G HN 0.821 9.138 8.290 0.253 0.124 0.557 92 C N -2.380 117.016 119.300 0.161 0.000 2.449 92 C HA 0.108 4.664 4.460 0.160 0.000 0.283 92 C C 1.218 176.263 174.990 0.093 0.000 1.453 92 C CA -0.405 58.687 59.018 0.123 0.000 1.779 92 C CB -1.755 26.025 27.740 0.066 0.000 1.779 92 C HN -0.631 7.639 8.230 0.104 0.022 0.546 93 Q N -2.095 117.756 119.800 0.086 0.000 2.356 93 Q HA 0.122 4.486 4.340 0.039 0.000 0.205 93 Q C -0.480 175.543 176.000 0.039 0.000 0.901 93 Q CA -0.566 55.267 55.803 0.049 0.000 0.938 93 Q CB 0.709 29.463 28.738 0.027 0.000 1.081 93 Q HN -0.258 7.909 8.270 0.106 0.167 0.517 94 I N 0.770 121.387 120.570 0.078 0.000 2.339 94 I HA 0.162 4.500 4.170 -0.017 -0.179 0.290 94 I C -1.221 174.941 176.117 0.075 0.000 0.994 94 I CA -3.069 58.258 61.300 0.045 0.000 1.191 94 I CB -0.464 37.570 38.000 0.057 0.000 1.343 94 I HN -0.615 7.497 8.210 0.131 0.176 0.458 95 S N 5.412 121.133 115.700 0.035 0.000 2.549 95 S HA 0.500 5.216 4.470 0.068 -0.205 0.297 95 S C 0.168 174.789 174.600 0.036 0.000 1.115 95 S CA -1.988 56.239 58.200 0.044 0.000 1.059 95 S CB 1.373 64.589 63.200 0.027 0.000 1.046 95 S HN -0.301 8.011 8.310 0.003 0.000 0.506 96 L N 5.191 126.442 121.223 0.046 0.000 2.490 96 L HA 0.007 4.373 4.340 0.044 0.000 0.274 96 L C 0.542 177.425 176.870 0.021 0.000 1.201 96 L CA 0.426 55.289 54.840 0.039 0.000 0.869 96 L CB -0.113 41.971 42.059 0.041 0.000 1.123 96 L HN 0.339 8.496 8.230 0.054 0.105 0.484 97 T N -0.084 114.480 114.554 0.017 0.000 2.907 97 T HA 0.359 4.714 4.350 0.009 0.000 0.290 97 T C 0.868 175.578 174.700 0.016 0.000 1.066 97 T CA -2.356 59.750 62.100 0.010 0.000 1.012 97 T CB 2.740 71.608 68.868 -0.000 0.000 1.184 97 T HN -0.515 7.738 8.240 0.021 0.000 0.522 98 K N 1.111 121.520 120.400 0.015 0.000 2.044 98 K HA -0.366 3.964 4.320 0.018 0.000 0.210 98 K C 2.092 178.710 176.600 0.029 0.000 1.049 98 K CA 3.747 60.045 56.287 0.019 0.000 0.927 98 K CB -0.340 32.170 32.500 0.016 0.000 0.713 98 K HN 0.586 8.842 8.250 0.011 0.000 0.443 99 A N -3.131 119.709 122.820 0.034 0.000 2.125 99 A HA -0.189 4.170 4.320 0.065 0.000 0.219 99 A C 1.170 178.798 177.584 0.072 0.000 1.156 99 A CA 2.093 54.165 52.037 0.058 0.000 0.671 99 A CB -0.741 18.295 19.000 0.060 0.000 0.794 99 A HN 0.157 8.313 8.150 0.025 0.009 0.459 100 M N -3.290 116.338 119.600 0.047 0.000 2.561 100 M HA 0.009 4.523 4.480 0.057 0.000 0.238 100 M C -0.175 176.145 176.300 0.034 0.000 1.131 100 M CA 0.055 55.382 55.300 0.045 0.000 1.046 100 M CB 0.436 33.057 32.600 0.036 0.000 1.532 100 M HN -0.555 7.581 8.290 0.034 0.174 0.497 101 D N 0.915 121.335 120.400 0.034 0.000 2.533 101 D HA -0.272 4.365 4.640 -0.004 0.000 0.236 101 D C 0.529 176.850 176.300 0.033 0.000 1.137 101 D CA 2.440 56.451 54.000 0.019 0.000 0.867 101 D CB 0.285 41.098 40.800 0.022 0.000 1.170 101 D HN -0.597 7.743 8.370 0.039 0.054 0.474 102 N N -0.596 118.104 118.700 0.000 0.000 2.863 102 N HA -0.494 4.226 4.740 -0.034 0.000 0.245 102 N C -0.524 175.065 175.510 0.131 0.000 1.001 102 N CA 1.816 54.898 53.050 0.054 0.000 0.901 102 N CB -1.737 36.821 38.487 0.117 0.000 1.124 102 N HN 0.414 8.671 8.380 -0.051 0.093 0.582 103 M N -2.636 117.004 119.600 0.065 0.000 2.207 103 M HA 0.100 4.787 4.480 0.131 -0.128 0.311 103 M C -0.629 175.711 176.300 0.068 0.000 1.127 103 M CA 1.839 57.185 55.300 0.077 0.000 1.181 103 M CB 1.281 33.900 32.600 0.031 0.000 1.409 103 M HN -0.238 7.902 8.290 0.021 0.163 0.461 104 T N 2.162 116.733 114.554 0.029 0.000 2.824 104 T HA 0.782 5.318 4.350 -0.022 -0.199 0.282 104 T C -0.687 173.903 174.700 -0.184 0.000 0.993 104 T CA -0.124 61.955 62.100 -0.035 0.000 0.967 104 T CB 1.972 70.842 68.868 0.003 0.000 0.960 104 T HN 0.383 9.038 8.240 0.038 -0.392 0.441 105 V N -0.645 119.063 119.914 -0.343 0.000 2.815 105 V HA 0.895 4.890 4.120 -0.445 -0.142 0.314 105 V C -2.331 173.588 176.094 -0.291 0.000 1.064 105 V CA -3.538 58.480 62.300 -0.470 0.000 0.952 105 V CB 3.172 34.531 31.823 -0.773 0.000 1.020 105 V HN 0.927 8.889 8.190 -0.379 0.000 0.439 106 R N 2.771 123.120 120.500 -0.251 0.000 2.494 106 R HA 0.481 4.911 4.340 -0.078 -0.136 0.305 106 R C -1.127 175.106 176.300 -0.112 0.000 0.959 106 R CA -1.932 54.090 56.100 -0.131 0.000 0.864 106 R CB 3.428 33.665 30.300 -0.105 0.000 1.159 106 R HN 0.564 8.636 8.270 -0.330 0.000 0.446 107 V N 8.199 128.100 119.914 -0.022 0.000 2.385 107 V HA 0.421 4.540 4.120 -0.002 0.000 0.269 107 V C -1.871 174.222 176.094 -0.001 0.000 1.043 107 V CA -2.051 60.260 62.300 0.018 0.000 0.906 107 V CB 0.403 32.285 31.823 0.098 0.000 0.995 107 V HN 0.486 8.679 8.190 0.006 0.000 0.467 108 P HA 0.000 4.444 4.420 0.041 0.000 0.216 108 P CA 0.000 63.122 63.100 0.037 0.000 0.800 108 P CB 0.000 31.676 31.700 -0.041 0.000 0.726