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 1xqu_1_A DATA FIRST_RESID 4 DATA SEQUENCE LENCVFCKII KRELPSTIYY EDERVIAIKD INPAAPVHVL IIPKEHIANV DATA SEQUENCE KEINESNAQI LIDIHKAANK VAEDLGIAEK GYRLITNCGV AAGQTVFHLH DATA SEQUENCE YHLLGGVDXG PKI 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 4 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 4 L C 0.000 176.792 176.870 -0.130 0.000 1.165 4 L CA 0.000 54.651 54.840 -0.316 0.000 0.813 4 L CB 0.000 41.616 42.059 -0.738 0.000 0.961 5 E N 1.539 121.686 120.200 -0.089 0.000 2.077 5 E HA -0.075 4.275 4.350 -0.001 0.000 0.193 5 E C 0.406 176.987 176.600 -0.031 0.000 0.989 5 E CA 1.741 58.115 56.400 -0.044 0.000 0.800 5 E CB 0.072 29.750 29.700 -0.036 0.000 0.746 5 E HN 0.703 9.063 8.360 -0.000 0.000 0.452 6 N N -0.352 118.325 118.700 -0.039 0.000 2.322 6 N HA 0.029 4.769 4.740 -0.001 0.000 0.216 6 N C -0.258 175.248 175.510 -0.007 0.000 1.144 6 N CA -0.323 52.714 53.050 -0.021 0.000 0.830 6 N CB 0.266 38.739 38.487 -0.023 0.000 1.034 6 N HN -0.031 8.349 8.380 -0.000 0.000 0.484 7 C N 0.191 119.495 119.300 0.007 0.000 2.285 7 C HA 0.276 4.736 4.460 -0.001 0.000 0.335 7 C C 2.057 177.073 174.990 0.044 0.000 1.267 7 C CA -0.697 58.356 59.018 0.058 0.000 1.762 7 C CB -0.135 27.717 27.740 0.186 0.000 2.365 7 C HN 0.282 8.512 8.230 -0.000 0.000 0.527 8 V N 7.024 126.924 119.914 -0.023 0.000 2.392 8 V HA -0.104 4.016 4.120 -0.001 0.000 0.249 8 V C 1.729 177.902 176.094 0.131 0.000 1.059 8 V CA 2.330 64.631 62.300 0.003 0.000 1.051 8 V CB -0.657 31.131 31.823 -0.059 0.000 0.658 8 V HN 0.913 9.103 8.190 -0.000 0.000 0.455 9 F N 0.303 120.213 119.950 -0.067 0.000 2.128 9 F HA -0.044 4.483 4.527 -0.001 0.000 0.295 9 F C 2.658 178.402 175.800 -0.092 0.000 1.100 9 F CA 1.150 59.048 58.000 -0.170 0.000 1.260 9 F CB -1.821 36.927 39.000 -0.420 0.000 1.009 9 F HN 0.290 8.590 8.300 -0.000 0.000 0.476 10 C N 0.234 119.682 119.300 0.247 0.000 2.422 10 C HA -0.141 4.319 4.460 -0.001 0.000 0.279 10 C C 2.554 177.616 174.990 0.120 0.000 1.305 10 C CA 0.410 59.574 59.018 0.243 0.000 1.757 10 C CB -1.274 26.703 27.740 0.395 0.000 1.962 10 C HN 0.406 8.636 8.230 -0.000 0.000 0.499 11 K N 1.087 121.542 120.400 0.091 0.000 2.062 11 K HA 0.022 4.341 4.320 -0.001 0.000 0.205 11 K C 1.847 178.467 176.600 0.034 0.000 1.051 11 K CA 1.127 57.444 56.287 0.049 0.000 0.941 11 K CB -0.243 32.279 32.500 0.036 0.000 0.719 11 K HN 0.452 8.702 8.250 -0.000 0.000 0.440 12 I N 1.255 121.849 120.570 0.039 0.000 2.194 12 I HA -0.316 3.853 4.170 -0.001 0.000 0.246 12 I C 2.152 178.258 176.117 -0.019 0.000 1.093 12 I CA 1.375 62.676 61.300 0.002 0.000 1.355 12 I CB -0.246 37.749 38.000 -0.009 0.000 1.046 12 I HN 0.141 8.351 8.210 -0.000 0.000 0.413 13 I N 0.414 120.981 120.570 -0.005 0.000 2.361 13 I HA -0.272 3.898 4.170 -0.001 0.000 0.251 13 I C 1.923 178.038 176.117 -0.002 0.000 1.133 13 I CA 1.454 62.748 61.300 -0.009 0.000 1.413 13 I CB -0.259 37.753 38.000 0.020 0.000 1.073 13 I HN 0.132 8.342 8.210 -0.000 0.000 0.424 14 K N 0.536 120.942 120.400 0.010 0.000 2.458 14 K HA 0.118 4.438 4.320 -0.001 0.000 0.194 14 K C 0.143 176.741 176.600 -0.004 0.000 1.024 14 K CA -0.060 56.230 56.287 0.006 0.000 1.108 14 K CB 0.308 32.818 32.500 0.015 0.000 0.846 14 K HN 0.004 8.254 8.250 -0.000 0.000 0.518 15 R N 0.349 120.842 120.500 -0.012 0.000 3.776 15 R HA -0.165 4.175 4.340 -0.001 0.000 0.312 15 R C 0.000 176.292 176.300 -0.013 0.000 1.181 15 R CA 0.882 56.971 56.100 -0.019 0.000 0.836 15 R CB -2.406 27.881 30.300 -0.022 0.000 1.324 15 R HN 0.429 8.699 8.270 -0.000 0.000 0.501 16 E N -0.314 119.883 120.200 -0.006 0.000 2.442 16 E HA 0.100 4.450 4.350 -0.001 0.000 0.195 16 E C 0.292 176.890 176.600 -0.004 0.000 1.030 16 E CA 0.599 56.997 56.400 -0.003 0.000 0.869 16 E CB 0.267 29.968 29.700 0.002 0.000 0.857 16 E HN 0.289 8.649 8.360 -0.000 0.000 0.505 17 L N 1.066 122.285 121.223 -0.007 0.000 2.393 17 L HA 0.430 4.769 4.340 -0.001 0.000 0.260 17 L C -2.398 174.459 176.870 -0.022 0.000 1.002 17 L CA -2.438 52.396 54.840 -0.010 0.000 0.818 17 L CB 1.929 43.988 42.059 0.000 0.000 1.369 17 L HN -0.174 8.056 8.230 -0.000 0.000 0.412 18 P HA 0.357 4.777 4.420 -0.000 0.000 0.275 18 P C -1.002 176.263 177.300 -0.058 0.000 1.266 18 P CA -0.282 62.793 63.100 -0.042 0.000 0.793 18 P CB 1.401 33.079 31.700 -0.037 0.000 1.074 19 S N -2.226 113.425 115.700 -0.081 0.000 2.636 19 S HA 0.471 4.941 4.470 -0.001 0.000 0.266 19 S C -1.233 173.275 174.600 -0.152 0.000 1.147 19 S CA -0.771 57.358 58.200 -0.117 0.000 0.815 19 S CB 0.759 63.878 63.200 -0.135 0.000 1.119 19 S HN 0.348 8.658 8.310 -0.000 0.000 0.470 20 T N 1.576 115.998 114.554 -0.221 0.000 2.833 20 T HA 0.556 4.906 4.350 -0.001 0.000 0.297 20 T C -0.648 173.736 174.700 -0.526 0.000 1.015 20 T CA -0.294 61.602 62.100 -0.339 0.000 0.963 20 T CB 0.153 68.816 68.868 -0.342 0.000 0.955 20 T HN 0.556 8.796 8.240 -0.000 0.000 0.449 21 I N 3.673 123.974 120.570 -0.449 0.000 2.330 21 I HA 0.281 4.450 4.170 -0.001 0.000 0.289 21 I C -0.007 175.908 176.117 -0.337 0.000 1.001 21 I CA -0.698 60.387 61.300 -0.358 0.000 1.193 21 I CB 1.242 39.120 38.000 -0.203 0.000 1.345 21 I HN 0.681 8.891 8.210 -0.000 0.000 0.461 22 Y N 5.485 125.777 120.300 -0.013 0.000 2.510 22 Y HA 0.162 4.712 4.550 -0.000 0.000 0.273 22 Y C 0.058 176.018 175.900 0.100 0.000 1.119 22 Y CA -0.219 57.894 58.100 0.023 0.000 1.286 22 Y CB 0.085 38.553 38.460 0.014 0.000 1.061 22 Y HN 0.502 8.782 8.280 -0.000 0.000 0.542 23 Y N -0.114 120.223 120.300 0.062 0.000 2.521 23 Y HA 0.519 5.069 4.550 -0.000 0.000 0.332 23 Y C -1.463 174.428 175.900 -0.014 0.000 1.121 23 Y CA -1.680 56.433 58.100 0.021 0.000 1.037 23 Y CB 1.560 40.031 38.460 0.018 0.000 1.330 23 Y HN -0.042 8.238 8.280 -0.000 0.000 0.452 24 E N 3.810 123.415 120.200 -0.992 0.000 2.363 24 E HA 0.412 4.762 4.350 -0.001 0.000 0.281 24 E C -2.062 174.109 176.600 -0.716 0.000 0.953 24 E CA -0.574 55.440 56.400 -0.644 0.000 0.778 24 E CB 1.995 31.516 29.700 -0.298 0.000 1.220 24 E HN 0.750 9.110 8.360 -0.000 0.000 0.431 25 D N 1.250 121.445 120.400 -0.342 0.000 3.009 25 D HA 0.155 4.794 4.640 -0.001 0.000 0.318 25 D C 0.179 176.448 176.300 -0.052 0.000 1.273 25 D CA -0.476 53.431 54.000 -0.155 0.000 1.001 25 D CB 0.145 40.922 40.800 -0.038 0.000 1.411 25 D HN 0.332 8.702 8.370 -0.000 0.000 0.577 26 E N -1.054 119.141 120.200 -0.009 0.000 2.418 26 E HA 0.119 4.469 4.350 -0.001 0.000 0.197 26 E C 1.453 178.074 176.600 0.035 0.000 1.026 26 E CA 0.814 57.220 56.400 0.010 0.000 0.862 26 E CB 0.083 29.792 29.700 0.014 0.000 0.799 26 E HN 0.267 8.627 8.360 -0.000 0.000 0.518 27 R N -0.701 119.832 120.500 0.056 0.000 2.287 27 R HA 0.314 4.653 4.340 -0.001 0.000 0.197 27 R C -0.209 176.146 176.300 0.091 0.000 0.900 27 R CA 0.048 56.193 56.100 0.075 0.000 1.052 27 R CB 1.349 31.697 30.300 0.079 0.000 1.117 27 R HN -0.028 8.242 8.270 -0.000 0.000 0.568 28 V N 0.668 120.643 119.914 0.102 0.000 3.087 28 V HA 0.535 4.655 4.120 -0.001 0.000 0.306 28 V C -1.797 174.357 176.094 0.101 0.000 1.187 28 V CA -0.924 61.446 62.300 0.116 0.000 0.999 28 V CB 2.516 34.427 31.823 0.146 0.000 1.049 28 V HN 0.072 8.262 8.190 -0.000 0.000 0.431 29 I N 4.029 124.634 120.570 0.058 0.000 2.769 29 I HA 0.893 5.062 4.170 -0.001 0.000 0.298 29 I C -0.655 175.466 176.117 0.007 0.000 1.128 29 I CA -0.522 60.784 61.300 0.010 0.000 1.031 29 I CB 2.097 40.055 38.000 -0.071 0.000 1.235 29 I HN 0.867 9.077 8.210 -0.000 0.000 0.423 30 A N 8.204 131.049 122.820 0.042 0.000 2.343 30 A HA 0.813 5.133 4.320 -0.001 0.000 0.308 30 A C -0.954 176.623 177.584 -0.011 0.000 1.092 30 A CA -0.544 51.514 52.037 0.036 0.000 0.751 30 A CB 0.953 20.035 19.000 0.138 0.000 1.203 30 A HN 0.726 8.876 8.150 -0.000 0.000 0.452 31 I N -1.144 119.379 120.570 -0.079 0.000 3.042 31 I HA 0.627 4.797 4.170 -0.001 0.000 0.310 31 I C -0.334 175.746 176.117 -0.062 0.000 1.117 31 I CA -1.150 60.050 61.300 -0.166 0.000 1.003 31 I CB 2.021 39.873 38.000 -0.246 0.000 1.228 31 I HN 0.557 8.767 8.210 -0.000 0.000 0.443 32 K N 2.300 122.637 120.400 -0.105 0.000 2.368 32 K HA 0.045 4.365 4.320 -0.001 0.000 0.282 32 K C -0.390 176.166 176.600 -0.073 0.000 1.035 32 K CA -0.201 56.107 56.287 0.034 0.000 0.973 32 K CB 0.504 33.020 32.500 0.026 0.000 0.957 32 K HN 0.672 8.922 8.250 -0.000 0.000 0.474 33 D N 4.759 125.089 120.400 -0.116 0.000 2.343 33 D HA 0.019 4.659 4.640 -0.001 0.000 0.255 33 D C 1.223 177.452 176.300 -0.119 0.000 1.187 33 D CA -0.227 53.639 54.000 -0.223 0.000 0.875 33 D CB 0.707 41.119 40.800 -0.646 0.000 1.136 33 D HN 0.586 8.956 8.370 -0.000 0.000 0.469 34 I N 0.965 121.493 120.570 -0.069 0.000 3.001 34 I HA 0.007 4.177 4.170 -0.001 0.000 0.268 34 I C 0.018 176.130 176.117 -0.008 0.000 1.267 34 I CA 0.357 61.641 61.300 -0.026 0.000 1.472 34 I CB -0.246 37.744 38.000 -0.016 0.000 1.089 34 I HN 0.088 8.298 8.210 -0.000 0.000 0.468 35 N N 2.293 120.983 118.700 -0.016 0.000 2.918 35 N HA 0.356 5.096 4.740 -0.001 0.000 0.270 35 N C -2.620 172.922 175.510 0.054 0.000 1.536 35 N CA -1.356 51.707 53.050 0.023 0.000 0.877 35 N CB 0.796 39.306 38.487 0.037 0.000 1.190 35 N HN 0.136 8.516 8.380 -0.000 0.000 0.492 36 P HA 0.116 4.536 4.420 -0.000 0.000 0.271 36 P C -0.025 177.438 177.300 0.272 0.000 1.216 36 P CA -0.209 63.023 63.100 0.220 0.000 0.776 36 P CB 1.312 33.110 31.700 0.163 0.000 0.881 37 A N 1.734 124.816 122.820 0.437 0.000 2.267 37 A HA 0.575 4.894 4.320 -0.001 0.000 0.213 37 A C 0.758 178.369 177.584 0.046 0.000 1.192 37 A CA 0.785 52.911 52.037 0.148 0.000 0.851 37 A CB -0.210 18.815 19.000 0.042 0.000 0.881 37 A HN 0.636 8.786 8.150 -0.000 0.000 0.494 38 A N -1.287 121.577 122.820 0.074 0.000 2.609 38 A HA 0.656 4.976 4.320 -0.001 0.000 0.291 38 A C -2.403 175.223 177.584 0.071 0.000 1.096 38 A CA -1.022 51.035 52.037 0.035 0.000 0.684 38 A CB 0.028 19.015 19.000 -0.021 0.000 1.282 38 A HN -0.078 8.072 8.150 -0.000 0.000 0.412 39 P HA -0.062 4.358 4.420 -0.000 0.000 0.216 39 P C 0.141 177.470 177.300 0.048 0.000 1.150 39 P CA 1.285 64.411 63.100 0.043 0.000 0.843 39 P CB 0.128 31.843 31.700 0.024 0.000 0.787 40 V N -0.540 119.399 119.914 0.042 0.000 2.378 40 V HA 0.278 4.398 4.120 -0.001 0.000 0.288 40 V C -0.546 175.614 176.094 0.109 0.000 1.016 40 V CA -0.532 61.791 62.300 0.037 0.000 0.840 40 V CB 1.029 32.836 31.823 -0.028 0.000 0.994 40 V HN 0.129 8.319 8.190 -0.000 0.000 0.431 41 H N 3.707 122.796 119.070 0.032 0.000 3.078 41 H HA 0.711 5.266 4.556 -0.000 0.000 0.319 41 H C -1.627 173.753 175.328 0.086 0.000 0.995 41 H CA -0.528 55.562 56.048 0.071 0.000 1.417 41 H CB 1.733 31.551 29.762 0.093 0.000 1.598 41 H HN 0.482 8.762 8.280 -0.000 0.000 0.515 42 V N 6.429 126.534 119.914 0.319 0.000 2.680 42 V HA 0.318 4.438 4.120 -0.001 0.000 0.309 42 V C -0.281 175.902 176.094 0.148 0.000 1.052 42 V CA -0.840 61.569 62.300 0.182 0.000 0.908 42 V CB 2.087 33.973 31.823 0.105 0.000 1.001 42 V HN 0.605 8.795 8.190 -0.000 0.000 0.431 43 L N 4.933 126.157 121.223 0.002 0.000 2.287 43 L HA 0.593 4.933 4.340 -0.001 0.000 0.287 43 L C -0.920 175.886 176.870 -0.107 0.000 1.022 43 L CA -0.420 54.357 54.840 -0.104 0.000 0.814 43 L CB 1.479 43.346 42.059 -0.319 0.000 1.217 43 L HN 0.466 8.696 8.230 -0.000 0.000 0.420 44 I N 4.910 125.460 120.570 -0.033 0.000 2.304 44 I HA 0.368 4.537 4.170 -0.001 0.000 0.291 44 I C -0.212 175.904 176.117 -0.000 0.000 1.018 44 I CA 0.154 61.443 61.300 -0.019 0.000 1.260 44 I CB 1.060 39.051 38.000 -0.016 0.000 1.390 44 I HN 0.390 8.600 8.210 -0.000 0.000 0.475 45 I N 8.530 129.067 120.570 -0.054 0.000 2.447 45 I HA 0.371 4.541 4.170 -0.001 0.000 0.287 45 I C -2.333 173.812 176.117 0.045 0.000 1.023 45 I CA -2.059 59.205 61.300 -0.061 0.000 1.083 45 I CB 2.032 39.819 38.000 -0.356 0.000 1.245 45 I HN 0.331 8.541 8.210 -0.000 0.000 0.434 46 P HA 0.103 4.523 4.420 -0.000 0.000 0.271 46 P C -0.076 177.385 177.300 0.269 0.000 1.220 46 P CA -0.227 62.990 63.100 0.195 0.000 0.768 46 P CB 1.057 32.877 31.700 0.201 0.000 0.848 47 K N 1.403 121.906 120.400 0.172 0.000 2.147 47 K HA -0.122 4.198 4.320 -0.001 0.000 0.205 47 K C 1.009 177.749 176.600 0.234 0.000 1.049 47 K CA 0.997 57.391 56.287 0.177 0.000 0.936 47 K CB 0.088 32.648 32.500 0.100 0.000 0.722 47 K HN 0.573 8.823 8.250 -0.000 0.000 0.446 48 E N 1.650 121.952 120.200 0.169 0.000 2.344 48 E HA -0.066 4.284 4.350 -0.001 0.000 0.270 48 E C -0.990 175.624 176.600 0.023 0.000 1.021 48 E CA -0.040 56.428 56.400 0.114 0.000 0.887 48 E CB 0.428 30.171 29.700 0.072 0.000 0.997 48 E HN 0.110 8.470 8.360 -0.000 0.000 0.429 49 H N 5.459 124.460 119.070 -0.115 0.000 2.934 49 H HA 0.281 4.837 4.556 -0.000 0.000 0.273 49 H C -0.303 174.864 175.328 -0.268 0.000 1.121 49 H CA -0.304 55.500 56.048 -0.407 0.000 1.451 49 H CB -0.098 29.566 29.762 -0.164 0.000 1.469 49 H HN 0.385 8.665 8.280 -0.000 0.000 0.476 50 I N 1.329 121.582 120.570 -0.528 0.000 2.785 50 I HA 0.593 4.763 4.170 -0.001 0.000 0.302 50 I C 0.709 176.609 176.117 -0.362 0.000 1.069 50 I CA -1.134 60.003 61.300 -0.271 0.000 1.045 50 I CB 2.145 40.090 38.000 -0.091 0.000 1.236 50 I HN 0.522 8.732 8.210 -0.000 0.000 0.429 51 A N 3.470 126.213 122.820 -0.129 0.000 1.898 51 A HA 0.028 4.348 4.320 -0.001 0.000 0.216 51 A C 0.652 178.249 177.584 0.022 0.000 1.181 51 A CA 2.123 54.162 52.037 0.004 0.000 0.620 51 A CB -0.936 18.165 19.000 0.169 0.000 0.819 51 A HN 1.008 9.158 8.150 -0.000 0.000 0.442 52 N N -4.280 114.427 118.700 0.012 0.000 3.373 52 N HA 0.187 4.927 4.740 -0.001 0.000 0.275 52 N C 0.150 175.663 175.510 0.006 0.000 1.489 52 N CA 0.095 53.141 53.050 -0.008 0.000 0.872 52 N CB 0.545 39.015 38.487 -0.028 0.000 1.555 52 N HN 0.345 8.725 8.380 -0.000 0.000 0.500 53 V N -2.945 116.965 119.914 -0.008 0.000 2.759 53 V HA -0.020 4.100 4.120 -0.001 0.000 0.256 53 V C 1.861 177.974 176.094 0.033 0.000 1.080 53 V CA 1.590 63.906 62.300 0.027 0.000 1.101 53 V CB -0.897 30.948 31.823 0.036 0.000 0.698 53 V HN 0.696 8.886 8.190 -0.000 0.000 0.477 54 K N 0.230 120.646 120.400 0.026 0.000 2.211 54 K HA -0.139 4.181 4.320 -0.001 0.000 0.204 54 K C 1.883 178.504 176.600 0.035 0.000 1.047 54 K CA 1.608 57.915 56.287 0.033 0.000 0.935 54 K CB -0.031 32.493 32.500 0.040 0.000 0.728 54 K HN 0.544 8.794 8.250 -0.000 0.000 0.452 55 E N 0.274 120.495 120.200 0.035 0.000 2.479 55 E HA 0.022 4.371 4.350 -0.001 0.000 0.193 55 E C 0.171 176.790 176.600 0.032 0.000 1.049 55 E CA 0.117 56.536 56.400 0.032 0.000 0.870 55 E CB 0.293 30.010 29.700 0.028 0.000 0.944 55 E HN 0.206 8.566 8.360 -0.000 0.000 0.492 56 I N 3.330 123.923 120.570 0.038 0.000 2.529 56 I HA 0.026 4.196 4.170 -0.001 0.000 0.284 56 I C 0.502 176.642 176.117 0.038 0.000 1.082 56 I CA 0.026 61.353 61.300 0.045 0.000 1.406 56 I CB 0.206 38.242 38.000 0.062 0.000 1.405 56 I HN 0.034 8.244 8.210 -0.000 0.000 0.548 57 N N 2.661 121.383 118.700 0.036 0.000 3.039 57 N HA 0.284 5.024 4.740 -0.001 0.000 0.257 57 N C 0.410 175.937 175.510 0.028 0.000 1.497 57 N CA -0.101 52.967 53.050 0.030 0.000 0.861 57 N CB 0.261 38.764 38.487 0.026 0.000 1.479 57 N HN 0.347 8.727 8.380 -0.000 0.000 0.547 58 E N -0.081 120.133 120.200 0.023 0.000 2.169 58 E HA -0.274 4.076 4.350 -0.001 0.000 0.202 58 E C 1.702 178.315 176.600 0.022 0.000 1.016 58 E CA 2.428 58.840 56.400 0.021 0.000 0.817 58 E CB -1.180 28.531 29.700 0.017 0.000 0.736 58 E HN 0.617 8.977 8.360 -0.000 0.000 0.462 59 S N 1.136 116.850 115.700 0.023 0.000 2.382 59 S HA -0.188 4.282 4.470 -0.001 0.000 0.228 59 S C 1.518 176.134 174.600 0.027 0.000 1.027 59 S CA 1.928 60.142 58.200 0.023 0.000 0.991 59 S CB -0.221 62.992 63.200 0.022 0.000 0.823 59 S HN 0.799 9.109 8.310 -0.000 0.000 0.469 60 N N -0.184 118.535 118.700 0.031 0.000 2.160 60 N HA 0.376 5.116 4.740 -0.001 0.000 0.226 60 N C 0.980 176.517 175.510 0.044 0.000 1.256 60 N CA 0.538 53.611 53.050 0.037 0.000 0.890 60 N CB -0.420 38.090 38.487 0.038 0.000 1.116 60 N HN 0.247 8.627 8.380 -0.000 0.000 0.517 61 A N 0.618 123.463 122.820 0.042 0.000 2.070 61 A HA -0.131 4.189 4.320 -0.001 0.000 0.220 61 A C 1.883 179.496 177.584 0.049 0.000 1.159 61 A CA 1.023 53.088 52.037 0.048 0.000 0.656 61 A CB -0.376 18.647 19.000 0.038 0.000 0.800 61 A HN 0.229 8.379 8.150 -0.000 0.000 0.453 62 Q N -0.946 118.878 119.800 0.041 0.000 2.291 62 Q HA -0.141 4.198 4.340 -0.001 0.000 0.206 62 Q C 1.825 177.855 176.000 0.051 0.000 0.976 62 Q CA 0.941 56.768 55.803 0.039 0.000 0.875 62 Q CB -0.529 28.228 28.738 0.032 0.000 0.927 62 Q HN 0.703 8.973 8.270 -0.000 0.000 0.450 63 I N 0.738 121.345 120.570 0.062 0.000 2.335 63 I HA -0.256 3.913 4.170 -0.001 0.000 0.251 63 I C 1.935 178.107 176.117 0.091 0.000 1.129 63 I CA 0.902 62.247 61.300 0.076 0.000 1.402 63 I CB -0.200 37.849 38.000 0.083 0.000 1.069 63 I HN 0.121 8.331 8.210 -0.000 0.000 0.424 64 L N -0.356 120.931 121.223 0.108 0.000 2.129 64 L HA -0.267 4.072 4.340 -0.001 0.000 0.212 64 L C 2.443 179.427 176.870 0.189 0.000 1.087 64 L CA 1.444 56.383 54.840 0.164 0.000 0.757 64 L CB -0.626 41.521 42.059 0.146 0.000 0.896 64 L HN 0.272 8.502 8.230 -0.000 0.000 0.434 65 I N -0.602 120.023 120.570 0.091 0.000 2.202 65 I HA -0.269 3.901 4.170 -0.001 0.000 0.242 65 I C 2.162 178.309 176.117 0.050 0.000 1.091 65 I CA 1.266 62.599 61.300 0.056 0.000 1.368 65 I CB -0.468 37.545 38.000 0.022 0.000 1.058 65 I HN 0.303 8.513 8.210 -0.000 0.000 0.410 66 D N 1.218 121.643 120.400 0.042 0.000 2.104 66 D HA -0.192 4.447 4.640 -0.001 0.000 0.194 66 D C 2.274 178.566 176.300 -0.014 0.000 0.994 66 D CA 1.557 55.570 54.000 0.023 0.000 0.830 66 D CB -0.127 40.706 40.800 0.055 0.000 0.959 66 D HN 0.356 8.726 8.370 -0.000 0.000 0.452 67 I N 0.694 121.261 120.570 -0.006 0.000 2.163 67 I HA -0.295 3.874 4.170 -0.001 0.000 0.243 67 I C 2.261 178.229 176.117 -0.248 0.000 1.085 67 I CA 1.445 62.679 61.300 -0.110 0.000 1.347 67 I CB -0.286 37.641 38.000 -0.123 0.000 1.044 67 I HN 0.040 8.250 8.210 -0.000 0.000 0.408 68 H N -0.056 118.910 119.070 -0.173 0.000 2.436 68 H HA -0.095 4.460 4.556 -0.001 0.000 0.294 68 H C 2.154 177.401 175.328 -0.137 0.000 1.048 68 H CA 1.068 57.012 56.048 -0.175 0.000 1.353 68 H CB -0.051 29.616 29.762 -0.158 0.000 1.414 68 H HN 0.184 8.464 8.280 -0.000 0.000 0.536 69 K N 0.734 121.119 120.400 -0.026 0.000 2.009 69 K HA -0.177 4.143 4.320 -0.001 0.000 0.210 69 K C 2.307 178.777 176.600 -0.216 0.000 1.049 69 K CA 1.340 57.568 56.287 -0.099 0.000 0.929 69 K CB -0.188 32.255 32.500 -0.096 0.000 0.714 69 K HN 0.280 8.530 8.250 -0.000 0.000 0.440 70 A N 0.936 123.581 122.820 -0.292 0.000 1.902 70 A HA -0.081 4.239 4.320 -0.001 0.000 0.217 70 A C 2.338 179.753 177.584 -0.283 0.000 1.181 70 A CA 1.840 53.617 52.037 -0.433 0.000 0.623 70 A CB -0.865 17.913 19.000 -0.370 0.000 0.818 70 A HN 0.514 8.664 8.150 -0.000 0.000 0.443 71 A N 0.341 123.019 122.820 -0.236 0.000 1.917 71 A HA -0.263 4.056 4.320 -0.001 0.000 0.219 71 A C 2.002 179.392 177.584 -0.323 0.000 1.182 71 A CA 2.015 53.892 52.037 -0.267 0.000 0.633 71 A CB -0.694 18.142 19.000 -0.273 0.000 0.819 71 A HN 0.552 8.702 8.150 -0.000 0.000 0.448 72 N N -0.511 118.068 118.700 -0.202 0.000 2.142 72 N HA -0.133 4.606 4.740 -0.001 0.000 0.186 72 N C 1.754 177.171 175.510 -0.154 0.000 1.023 72 N CA 1.571 54.541 53.050 -0.133 0.000 0.852 72 N CB -0.303 38.171 38.487 -0.021 0.000 0.998 72 N HN 0.660 9.040 8.380 -0.000 0.000 0.424 73 K N 0.850 121.143 120.400 -0.180 0.000 2.062 73 K HA -0.015 4.304 4.320 -0.001 0.000 0.205 73 K C 1.826 178.344 176.600 -0.137 0.000 1.051 73 K CA 0.718 56.913 56.287 -0.154 0.000 0.941 73 K CB 0.115 32.489 32.500 -0.210 0.000 0.719 73 K HN -0.102 8.148 8.250 -0.000 0.000 0.440 74 V N 1.426 121.240 119.914 -0.166 0.000 2.407 74 V HA -0.225 3.894 4.120 -0.001 0.000 0.248 74 V C 2.433 178.399 176.094 -0.213 0.000 1.055 74 V CA 1.867 64.076 62.300 -0.152 0.000 1.049 74 V CB -0.710 31.037 31.823 -0.127 0.000 0.662 74 V HN 0.439 8.629 8.190 -0.000 0.000 0.455 75 A N 1.055 123.709 122.820 -0.278 0.000 1.908 75 A HA -0.285 4.035 4.320 -0.001 0.000 0.218 75 A C 2.262 179.756 177.584 -0.149 0.000 1.181 75 A CA 2.157 54.012 52.037 -0.304 0.000 0.627 75 A CB -0.479 18.175 19.000 -0.576 0.000 0.818 75 A HN 0.793 8.943 8.150 -0.000 0.000 0.445 76 E N -0.566 119.570 120.200 -0.106 0.000 2.072 76 E HA -0.200 4.150 4.350 -0.001 0.000 0.190 76 E C 1.163 177.727 176.600 -0.060 0.000 0.982 76 E CA 1.116 57.484 56.400 -0.054 0.000 0.803 76 E CB -0.566 29.116 29.700 -0.029 0.000 0.755 76 E HN 0.438 8.798 8.360 -0.000 0.000 0.453 77 D N 1.613 121.969 120.400 -0.072 0.000 2.116 77 D HA -0.141 4.499 4.640 -0.001 0.000 0.193 77 D C 1.985 178.231 176.300 -0.090 0.000 0.998 77 D CA 1.143 55.106 54.000 -0.062 0.000 0.836 77 D CB -0.193 40.579 40.800 -0.047 0.000 0.951 77 D HN 0.246 8.616 8.370 -0.000 0.000 0.449 78 L N -0.602 120.531 121.223 -0.150 0.000 2.612 78 L HA 0.203 4.543 4.340 -0.001 0.000 0.230 78 L C 1.182 177.992 176.870 -0.100 0.000 1.140 78 L CA 0.219 54.957 54.840 -0.169 0.000 0.896 78 L CB -0.332 41.555 42.059 -0.287 0.000 1.065 78 L HN 0.101 8.331 8.230 -0.000 0.000 0.447 79 G N 1.866 110.625 108.800 -0.069 0.000 2.246 79 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.273 79 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.273 79 G C 0.632 175.519 174.900 -0.022 0.000 1.055 79 G CA 0.700 45.779 45.100 -0.036 0.000 0.851 79 G HN 0.653 8.943 8.290 -0.000 0.000 0.500 80 I N -4.209 116.348 120.570 -0.022 0.000 4.227 80 I HA 0.671 4.841 4.170 -0.001 0.000 0.334 80 I C 2.163 178.332 176.117 0.086 0.000 1.341 80 I CA 0.724 62.036 61.300 0.020 0.000 1.123 80 I CB 0.105 38.111 38.000 0.011 0.000 1.097 80 I HN 0.123 8.333 8.210 -0.000 0.000 0.399 81 A N 1.834 124.700 122.820 0.076 0.000 1.933 81 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 81 A C 2.241 179.892 177.584 0.113 0.000 1.175 81 A CA 1.974 54.107 52.037 0.159 0.000 0.628 81 A CB -0.558 18.496 19.000 0.091 0.000 0.814 81 A HN 0.583 8.733 8.150 -0.000 0.000 0.444 82 E N -0.525 119.709 120.200 0.057 0.000 2.072 82 E HA -0.145 4.204 4.350 -0.001 0.000 0.191 82 E C 2.012 178.625 176.600 0.021 0.000 0.985 82 E CA 1.189 57.607 56.400 0.030 0.000 0.801 82 E CB -0.114 29.596 29.700 0.017 0.000 0.750 82 E HN 0.555 8.915 8.360 -0.000 0.000 0.452 83 K N -0.315 120.101 120.400 0.026 0.000 2.228 83 K HA 0.041 4.361 4.320 -0.001 0.000 0.202 83 K C 0.666 177.272 176.600 0.011 0.000 1.051 83 K CA 0.587 56.883 56.287 0.015 0.000 0.960 83 K CB 0.546 33.055 32.500 0.016 0.000 0.743 83 K HN 0.187 8.437 8.250 -0.000 0.000 0.458 84 G N -0.036 108.790 108.800 0.044 0.000 2.462 84 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.685 84 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.685 84 G C -1.518 173.448 174.900 0.110 0.000 1.295 84 G CA -0.514 44.591 45.100 0.009 0.000 0.941 84 G HN 0.209 8.499 8.290 -0.000 0.000 0.554 85 Y N -2.336 117.956 120.300 -0.014 0.000 2.689 85 Y HA 0.881 5.431 4.550 -0.000 0.000 0.333 85 Y C -0.612 175.285 175.900 -0.004 0.000 1.208 85 Y CA -1.201 56.891 58.100 -0.013 0.000 1.055 85 Y CB 1.172 39.622 38.460 -0.016 0.000 1.304 85 Y HN 0.875 9.155 8.280 -0.000 0.000 0.455 86 R N 2.049 122.686 120.500 0.228 0.000 2.562 86 R HA 0.764 5.104 4.340 -0.001 0.000 0.298 86 R C -1.999 174.449 176.300 0.246 0.000 0.961 86 R CA -0.753 55.434 56.100 0.145 0.000 0.881 86 R CB 1.362 31.698 30.300 0.059 0.000 1.159 86 R HN 0.914 9.184 8.270 -0.000 0.000 0.450 87 L N 5.930 127.298 121.223 0.242 0.000 2.322 87 L HA 0.554 4.894 4.340 -0.001 0.000 0.281 87 L C -0.567 176.473 176.870 0.283 0.000 1.014 87 L CA -0.742 54.278 54.840 0.300 0.000 0.815 87 L CB 1.784 44.027 42.059 0.306 0.000 1.247 87 L HN 0.557 8.787 8.230 -0.000 0.000 0.421 88 I N 1.927 122.651 120.570 0.258 0.000 2.533 88 I HA 0.402 4.571 4.170 -0.001 0.000 0.290 88 I C -0.417 175.612 176.117 -0.146 0.000 1.056 88 I CA -0.334 61.008 61.300 0.071 0.000 1.057 88 I CB 2.434 40.423 38.000 -0.017 0.000 1.240 88 I HN 0.440 8.650 8.210 -0.000 0.000 0.423 89 T N 4.758 119.071 114.554 -0.401 0.000 2.893 89 T HA 0.486 4.835 4.350 -0.001 0.000 0.293 89 T C -0.924 173.594 174.700 -0.304 0.000 1.027 89 T CA -0.596 61.153 62.100 -0.584 0.000 0.988 89 T CB 1.223 69.351 68.868 -1.232 0.000 1.043 89 T HN 0.499 8.739 8.240 -0.000 0.000 0.461 90 N N 1.887 120.425 118.700 -0.269 0.000 2.272 90 N HA 0.536 5.275 4.740 -0.001 0.000 0.305 90 N C -1.355 174.049 175.510 -0.176 0.000 1.103 90 N CA -0.339 52.604 53.050 -0.179 0.000 0.791 90 N CB 1.829 40.226 38.487 -0.149 0.000 1.356 90 N HN 0.529 8.909 8.380 -0.000 0.000 0.486 91 C N 0.969 120.207 119.300 -0.103 0.000 2.344 91 C HA 0.844 5.303 4.460 -0.001 0.000 0.326 91 C C 0.660 175.659 174.990 0.017 0.000 1.201 91 C CA -0.419 58.569 59.018 -0.050 0.000 1.410 91 C CB -0.014 27.722 27.740 -0.006 0.000 2.070 91 C HN 0.945 9.175 8.230 -0.000 0.000 0.445 92 G N 2.180 111.030 108.800 0.084 0.000 2.699 92 G HA2 0.047 4.006 3.960 -0.001 0.000 0.686 92 G HA3 0.047 4.006 3.960 -0.001 0.000 0.686 92 G C 0.328 175.356 174.900 0.213 0.000 1.301 92 G CA -0.006 45.255 45.100 0.269 0.000 0.816 92 G HN 1.649 9.939 8.290 -0.000 0.000 0.595 93 V N -1.732 118.365 119.914 0.304 0.000 2.548 93 V HA 0.268 4.387 4.120 -0.001 0.000 0.249 93 V C 2.946 179.100 176.094 0.100 0.000 1.055 93 V CA 2.563 64.988 62.300 0.207 0.000 1.065 93 V CB -1.029 30.905 31.823 0.184 0.000 0.681 93 V HN 2.476 10.666 8.190 -0.000 0.000 0.462 94 A N 0.698 123.566 122.820 0.080 0.000 2.019 94 A HA 0.211 4.531 4.320 -0.001 0.000 0.219 94 A C 2.271 179.871 177.584 0.026 0.000 1.164 94 A CA 1.813 53.877 52.037 0.045 0.000 0.644 94 A CB -0.804 18.219 19.000 0.038 0.000 0.805 94 A HN 1.102 9.252 8.150 -0.000 0.000 0.449 95 A N -1.905 120.929 122.820 0.022 0.000 2.278 95 A HA 0.436 4.755 4.320 -0.001 0.000 0.212 95 A C 1.681 179.251 177.584 -0.022 0.000 1.213 95 A CA 1.069 53.101 52.037 -0.008 0.000 0.840 95 A CB -0.868 18.117 19.000 -0.025 0.000 0.866 95 A HN 1.816 9.966 8.150 -0.000 0.000 0.489 96 G N -1.098 107.703 108.800 0.002 0.000 2.157 96 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.248 96 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.248 96 G C 0.194 175.089 174.900 -0.009 0.000 0.979 96 G CA 0.332 45.433 45.100 0.002 0.000 0.650 96 G HN 0.749 9.039 8.290 -0.000 0.000 0.529 97 Q N 0.601 120.361 119.800 -0.067 0.000 2.313 97 Q HA 0.486 4.826 4.340 -0.001 0.000 0.266 97 Q C 1.614 177.536 176.000 -0.129 0.000 0.989 97 Q CA 0.898 56.579 55.803 -0.203 0.000 0.890 97 Q CB 0.500 28.908 28.738 -0.550 0.000 1.200 97 Q HN 0.544 8.814 8.270 -0.000 0.000 0.396 98 T N -0.935 113.586 114.554 -0.054 0.000 2.954 98 T HA 0.217 4.567 4.350 -0.001 0.000 0.252 98 T C 0.170 174.916 174.700 0.076 0.000 0.983 98 T CA -0.140 62.010 62.100 0.083 0.000 0.941 98 T CB 0.518 69.432 68.868 0.077 0.000 1.141 98 T HN 0.273 8.513 8.240 -0.000 0.000 0.500 99 V N 2.544 122.410 119.914 -0.080 0.000 2.357 99 V HA 0.476 4.595 4.120 -0.001 0.000 0.284 99 V C -0.839 175.152 176.094 -0.173 0.000 1.018 99 V CA -0.845 61.336 62.300 -0.198 0.000 0.841 99 V CB 0.695 32.099 31.823 -0.698 0.000 0.991 99 V HN 0.378 8.568 8.190 -0.000 0.000 0.437 100 F N 4.082 124.006 119.950 -0.043 0.000 2.871 100 F HA 0.332 4.859 4.527 -0.001 0.000 0.317 100 F C 0.656 176.454 175.800 -0.003 0.000 1.193 100 F CA -0.132 57.880 58.000 0.020 0.000 1.311 100 F CB -0.320 38.699 39.000 0.032 0.000 1.380 100 F HN 0.558 8.858 8.300 -0.000 0.000 0.557 101 H N 0.420 119.436 119.070 -0.090 0.000 2.658 101 H HA 0.391 4.947 4.556 -0.001 0.000 0.337 101 H C -0.468 174.923 175.328 0.105 0.000 1.009 101 H CA -1.505 54.440 56.048 -0.172 0.000 1.231 101 H CB 1.186 30.888 29.762 -0.101 0.000 1.508 101 H HN 0.144 8.424 8.280 -0.000 0.000 0.517 102 L N 7.215 128.602 121.223 0.273 0.000 2.706 102 L HA 0.021 4.361 4.340 -0.001 0.000 0.282 102 L C -0.802 176.338 176.870 0.450 0.000 1.219 102 L CA 0.874 55.876 54.840 0.270 0.000 0.935 102 L CB -0.504 41.627 42.059 0.120 0.000 1.204 102 L HN 0.771 9.001 8.230 -0.000 0.000 0.491 103 H N 3.076 122.192 119.070 0.078 0.000 3.037 103 H HA 0.356 4.912 4.556 -0.000 0.000 0.355 103 H C -1.715 173.563 175.328 -0.083 0.000 1.263 103 H CA -0.907 55.154 56.048 0.023 0.000 1.129 103 H CB 0.327 30.078 29.762 -0.019 0.000 1.861 103 H HN 0.532 8.812 8.280 -0.000 0.000 0.546 104 Y N 1.008 121.259 120.300 -0.083 0.000 2.342 104 Y HA 0.253 4.802 4.550 -0.001 0.000 0.334 104 Y C 0.638 176.481 175.900 -0.095 0.000 1.067 104 Y CA -0.322 57.715 58.100 -0.106 0.000 1.128 104 Y CB 1.171 39.558 38.460 -0.122 0.000 1.200 104 Y HN 0.527 8.807 8.280 -0.000 0.000 0.464 105 H N 4.707 123.848 119.070 0.118 0.000 2.562 105 H HA 0.217 4.773 4.556 -0.000 0.000 0.314 105 H C -0.978 174.428 175.328 0.129 0.000 1.079 105 H CA -0.609 55.540 56.048 0.167 0.000 1.349 105 H CB 1.710 31.545 29.762 0.121 0.000 1.432 105 H HN 0.417 8.697 8.280 -0.000 0.000 0.479 106 L N 5.509 126.857 121.223 0.208 0.000 2.280 106 L HA 0.347 4.687 4.340 -0.001 0.000 0.287 106 L C -1.358 175.553 176.870 0.069 0.000 1.023 106 L CA -0.289 54.603 54.840 0.088 0.000 0.819 106 L CB 0.410 42.440 42.059 -0.049 0.000 1.212 106 L HN 0.433 8.663 8.230 -0.000 0.000 0.420 107 L N 5.634 126.885 121.223 0.046 0.000 2.365 107 L HA 1.005 5.345 4.340 -0.001 0.000 0.273 107 L C 0.336 177.235 176.870 0.048 0.000 1.000 107 L CA -0.306 54.523 54.840 -0.018 0.000 0.819 107 L CB 1.868 43.867 42.059 -0.100 0.000 1.284 107 L HN 0.797 9.027 8.230 -0.000 0.000 0.418 108 G N -0.329 108.487 108.800 0.027 0.000 2.554 108 G HA2 0.496 4.456 3.960 -0.001 0.000 0.306 108 G HA3 0.496 4.456 3.960 -0.001 0.000 0.306 108 G C 0.095 175.009 174.900 0.023 0.000 1.320 108 G CA 0.147 45.276 45.100 0.047 0.000 0.800 108 G HN 0.876 9.166 8.290 -0.000 0.000 0.481 109 G N -2.259 106.555 108.800 0.023 0.000 2.176 109 G HA2 0.198 4.157 3.960 -0.001 0.000 0.253 109 G HA3 0.198 4.157 3.960 -0.001 0.000 0.253 109 G C 0.176 175.084 174.900 0.012 0.000 0.979 109 G CA 1.024 46.132 45.100 0.013 0.000 0.641 109 G HN 1.982 10.272 8.290 -0.000 0.000 0.530 110 V N -0.182 119.739 119.914 0.012 0.000 3.120 110 V HA 0.616 4.736 4.120 -0.001 0.000 0.303 110 V C -0.635 175.462 176.094 0.004 0.000 1.238 110 V CA -0.392 61.913 62.300 0.007 0.000 1.008 110 V CB 1.962 33.789 31.823 0.006 0.000 1.064 110 V HN 0.273 8.463 8.190 -0.000 0.000 0.434 114 P HA 0.189 4.609 4.420 -0.000 0.000 0.217 114 P C 0.947 178.240 177.300 -0.012 0.000 1.154 114 P CA 1.479 64.572 63.100 -0.013 0.000 0.841 114 P CB -0.187 31.507 31.700 -0.011 0.000 0.788 115 K N 1.945 122.338 120.400 -0.012 0.000 2.253 115 K HA 0.104 4.424 4.320 -0.001 0.000 0.273 115 K C 0.448 177.039 176.600 -0.014 0.000 1.118 115 K CA 0.158 56.438 56.287 -0.012 0.000 1.100 115 K CB -1.774 30.720 32.500 -0.011 0.000 0.932 115 K HN 0.398 8.648 8.250 -0.000 0.000 0.433 116 I N 0.000 120.562 120.570 -0.014 0.000 2.984 116 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 116 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 116 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 116 I HN 0.000 8.210 8.210 -0.000 0.000 0.494