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 2jpq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPITSKYTDE QVEKILAEVA LVLEKHAASP ELTLMIAGNI ATNVLNQRVA DATA SEQUENCE ASQRKLIAEK FAQALMSSLE TPKTHLEHHH HHH 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 4.477 4.480 -0.005 0.000 0.227 1 M C 0.000 176.297 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 P HA 0.289 4.697 4.420 -0.019 0.000 0.255 2 P C -1.597 175.684 177.300 -0.032 0.000 1.427 2 P CA -0.220 62.868 63.100 -0.021 0.000 0.863 2 P CB -0.715 30.972 31.700 -0.022 0.000 1.444 3 I N -5.207 115.350 120.570 -0.022 0.000 2.566 3 I HA 0.205 4.351 4.170 -0.040 0.000 0.303 3 I C 0.611 176.714 176.117 -0.023 0.000 0.983 3 I CA -0.495 60.790 61.300 -0.025 0.000 1.235 3 I CB 0.305 38.299 38.000 -0.009 0.000 1.386 3 I HN -0.636 7.460 8.210 -0.011 0.108 0.494 4 T N 2.399 116.930 114.554 -0.038 0.000 11.216 4 T HA -0.312 4.022 4.350 -0.027 0.000 0.398 4 T C -0.108 174.536 174.700 -0.093 0.000 1.598 4 T CA 2.482 64.567 62.100 -0.025 0.000 2.576 4 T CB -1.035 67.860 68.868 0.045 0.000 2.740 4 T HN 0.399 8.611 8.240 -0.048 0.000 0.942 5 S N 2.576 118.210 115.700 -0.110 0.000 2.320 5 S HA -0.144 4.302 4.470 -0.040 0.000 0.180 5 S C 0.414 174.696 174.600 -0.531 0.000 1.145 5 S CA 0.969 59.070 58.200 -0.165 0.000 1.444 5 S CB 1.625 64.809 63.200 -0.026 0.000 0.843 5 S HN -0.296 7.832 8.310 -0.068 0.141 0.406 6 K N -2.770 117.450 120.400 -0.299 0.000 3.596 6 K HA -0.330 3.897 4.320 -0.156 0.000 0.295 6 K C -1.922 174.538 176.600 -0.234 0.000 1.230 6 K CA 1.657 57.771 56.287 -0.289 0.000 1.029 6 K CB -0.852 31.438 32.500 -0.351 0.000 1.303 6 K HN 0.207 8.361 8.250 -0.160 0.000 0.442 7 Y N -1.898 118.407 120.300 0.008 0.000 2.298 7 Y HA 0.082 4.635 4.550 0.006 0.000 0.329 7 Y C -0.254 175.650 175.900 0.007 0.000 1.293 7 Y CA -0.821 57.283 58.100 0.007 0.000 1.388 7 Y CB 0.428 38.892 38.460 0.008 0.000 1.309 7 Y HN -0.643 7.275 8.280 -0.355 0.149 0.544 8 T N 2.229 116.895 114.554 0.186 0.000 2.867 8 T HA -0.022 4.373 4.350 0.075 0.000 0.297 8 T C 0.613 175.366 174.700 0.088 0.000 0.989 8 T CA 0.596 62.756 62.100 0.099 0.000 1.159 8 T CB 0.467 69.377 68.868 0.070 0.000 0.928 8 T HN -0.004 8.364 8.240 0.214 0.000 0.538 9 D N 7.325 127.763 120.400 0.064 0.000 2.178 9 D HA -0.379 4.301 4.640 0.066 0.000 0.202 9 D C 1.794 178.118 176.300 0.040 0.000 0.974 9 D CA 3.289 57.321 54.000 0.053 0.000 0.841 9 D CB -0.324 40.499 40.800 0.039 0.000 0.953 9 D HN 0.435 8.837 8.370 0.053 0.000 0.478 10 E N 0.274 120.495 120.200 0.034 0.000 2.049 10 E HA -0.358 4.005 4.350 0.021 0.000 0.198 10 E C 2.269 178.882 176.600 0.022 0.000 1.007 10 E CA 3.264 59.678 56.400 0.024 0.000 0.809 10 E CB -0.802 28.911 29.700 0.021 0.000 0.749 10 E HN 0.261 8.635 8.360 0.035 0.007 0.450 11 Q N -2.283 117.532 119.800 0.025 0.000 2.002 11 Q HA -0.278 4.064 4.340 0.003 0.000 0.204 11 Q C 2.380 178.385 176.000 0.008 0.000 0.988 11 Q CA 3.144 58.954 55.803 0.011 0.000 0.843 11 Q CB -0.394 28.348 28.738 0.008 0.000 0.908 11 Q HN -0.097 8.194 8.270 0.034 0.000 0.420 12 V N 0.213 120.144 119.914 0.028 0.000 2.287 12 V HA -0.591 3.536 4.120 0.011 0.000 0.248 12 V C 1.812 177.921 176.094 0.025 0.000 1.053 12 V CA 4.720 67.039 62.300 0.032 0.000 1.027 12 V CB -0.395 31.471 31.823 0.072 0.000 0.646 12 V HN 0.025 8.244 8.190 0.049 0.000 0.447 13 E N -0.519 119.697 120.200 0.027 0.000 2.077 13 E HA -0.421 3.944 4.350 0.025 0.000 0.193 13 E C 2.486 179.096 176.600 0.016 0.000 0.989 13 E CA 3.498 59.912 56.400 0.023 0.000 0.800 13 E CB -0.171 29.542 29.700 0.022 0.000 0.746 13 E HN 0.358 8.622 8.360 0.032 0.115 0.452 14 K N -1.997 118.410 120.400 0.012 0.000 2.148 14 K HA -0.207 4.118 4.320 0.008 0.000 0.204 14 K C 2.832 179.434 176.600 0.004 0.000 1.050 14 K CA 2.122 58.413 56.287 0.007 0.000 0.942 14 K CB -0.448 32.054 32.500 0.004 0.000 0.724 14 K HN -0.529 7.729 8.250 0.013 0.000 0.446 15 I N 0.329 120.899 120.570 -0.000 0.000 2.252 15 I HA -0.404 3.762 4.170 -0.008 0.000 0.245 15 I C 1.920 178.039 176.117 0.002 0.000 1.102 15 I CA 3.960 65.257 61.300 -0.006 0.000 1.385 15 I CB -0.154 37.835 38.000 -0.018 0.000 1.064 15 I HN -0.332 7.794 8.210 0.000 0.084 0.414 16 L N -0.849 120.380 121.223 0.009 0.000 2.042 16 L HA -0.495 3.854 4.340 0.016 0.000 0.210 16 L C 2.035 178.914 176.870 0.015 0.000 1.076 16 L CA 3.355 58.205 54.840 0.016 0.000 0.749 16 L CB -1.021 41.051 42.059 0.023 0.000 0.893 16 L HN 0.313 8.549 8.230 0.011 0.000 0.432 17 A N -1.326 121.502 122.820 0.013 0.000 1.883 17 A HA -0.409 3.920 4.320 0.015 0.000 0.217 17 A C 2.313 179.905 177.584 0.013 0.000 1.186 17 A CA 3.315 55.360 52.037 0.013 0.000 0.624 17 A CB -1.079 17.928 19.000 0.011 0.000 0.822 17 A HN 0.298 8.451 8.150 0.013 0.004 0.444 18 E N -1.446 118.760 120.200 0.010 0.000 2.107 18 E HA -0.286 4.072 4.350 0.013 0.000 0.191 18 E C 2.601 179.208 176.600 0.013 0.000 0.982 18 E CA 2.707 59.113 56.400 0.011 0.000 0.809 18 E CB 0.012 29.715 29.700 0.006 0.000 0.756 18 E HN -0.668 7.617 8.360 0.008 0.079 0.459 19 V N 0.171 120.091 119.914 0.010 0.000 2.295 19 V HA -0.402 3.721 4.120 0.006 0.000 0.246 19 V C 2.132 178.236 176.094 0.016 0.000 1.049 19 V CA 3.815 66.120 62.300 0.009 0.000 1.024 19 V CB -0.734 31.093 31.823 0.006 0.000 0.648 19 V HN 0.262 8.457 8.190 0.008 0.000 0.447 20 A N -0.898 121.934 122.820 0.019 0.000 2.015 20 A HA -0.228 4.106 4.320 0.023 0.000 0.219 20 A C 1.978 179.579 177.584 0.028 0.000 1.163 20 A CA 2.953 55.004 52.037 0.023 0.000 0.646 20 A CB -0.773 18.241 19.000 0.022 0.000 0.806 20 A HN 0.363 8.413 8.150 0.017 0.111 0.448 21 L N -0.834 120.405 121.223 0.027 0.000 2.046 21 L HA -0.339 4.019 4.340 0.029 0.000 0.208 21 L C 1.754 178.655 176.870 0.051 0.000 1.077 21 L CA 3.078 57.937 54.840 0.032 0.000 0.747 21 L CB 0.076 42.150 42.059 0.025 0.000 0.896 21 L HN -0.251 7.878 8.230 0.023 0.115 0.432 22 V N -1.148 118.800 119.914 0.056 0.000 2.407 22 V HA -0.512 3.691 4.120 0.138 0.000 0.248 22 V C 1.930 178.096 176.094 0.119 0.000 1.055 22 V CA 4.984 67.341 62.300 0.096 0.000 1.049 22 V CB -0.383 31.469 31.823 0.048 0.000 0.662 22 V HN -0.515 7.607 8.190 0.039 0.091 0.455 23 L N -1.461 119.801 121.223 0.064 0.000 2.072 23 L HA -0.443 3.929 4.340 0.054 0.000 0.205 23 L C 1.926 178.842 176.870 0.077 0.000 1.079 23 L CA 3.340 58.215 54.840 0.059 0.000 0.752 23 L CB -0.868 41.210 42.059 0.032 0.000 0.906 23 L HN -0.779 7.374 8.230 0.045 0.104 0.436 24 E N -0.201 120.035 120.200 0.060 0.000 2.106 24 E HA -0.381 3.994 4.350 0.041 0.000 0.192 24 E C 2.875 179.504 176.600 0.048 0.000 0.984 24 E CA 3.129 59.557 56.400 0.046 0.000 0.806 24 E CB -0.256 29.463 29.700 0.031 0.000 0.750 24 E HN 0.217 8.608 8.360 0.051 0.000 0.458 25 K N -0.718 119.721 120.400 0.065 0.000 2.103 25 K HA -0.240 4.074 4.320 -0.009 0.000 0.207 25 K C 1.543 178.125 176.600 -0.029 0.000 1.048 25 K CA 2.378 58.682 56.287 0.028 0.000 0.930 25 K CB -0.076 32.471 32.500 0.078 0.000 0.716 25 K HN 0.178 8.279 8.250 0.079 0.196 0.444 26 H N -4.694 114.378 119.070 0.003 0.000 2.520 26 H HA 0.103 4.661 4.556 0.002 0.000 0.284 26 H C -1.456 173.874 175.328 0.004 0.000 1.037 26 H CA -0.440 55.610 56.048 0.003 0.000 1.168 26 H CB 0.579 30.342 29.762 0.003 0.000 1.497 26 H HN -0.734 7.576 8.280 0.247 0.118 0.547 27 A N -1.964 120.908 122.820 0.088 0.000 2.791 27 A HA -0.447 3.897 4.320 0.040 0.000 0.292 27 A C -1.365 176.253 177.584 0.057 0.000 1.487 27 A CA 0.429 52.498 52.037 0.053 0.000 0.760 27 A CB -2.148 16.871 19.000 0.032 0.000 1.031 27 A HN -0.418 7.566 8.150 0.075 0.211 0.503 28 A N -2.107 120.753 122.820 0.066 0.000 2.522 28 A HA -0.075 4.273 4.320 0.047 0.000 0.256 28 A C -0.549 177.054 177.584 0.032 0.000 1.086 28 A CA 0.526 52.590 52.037 0.046 0.000 0.763 28 A CB 0.445 19.467 19.000 0.037 0.000 1.024 28 A HN 0.100 8.191 8.150 0.079 0.107 0.502 29 S N 4.979 120.695 115.700 0.026 0.000 2.614 29 S HA 0.209 4.691 4.470 0.020 0.000 0.265 29 S C 0.291 174.901 174.600 0.018 0.000 1.303 29 S CA -2.026 56.186 58.200 0.020 0.000 1.000 29 S CB -1.107 62.104 63.200 0.018 0.000 0.935 29 S HN -0.105 8.221 8.310 0.027 0.000 0.551 30 P HA -0.321 4.109 4.420 0.016 0.000 0.214 30 P C 1.706 179.016 177.300 0.016 0.000 1.169 30 P CA 2.992 66.101 63.100 0.015 0.000 0.908 30 P CB 0.077 31.785 31.700 0.013 0.000 0.791 31 E N -1.947 118.262 120.200 0.014 0.000 2.077 31 E HA -0.224 4.135 4.350 0.015 0.000 0.193 31 E C 2.490 179.099 176.600 0.014 0.000 0.989 31 E CA 2.844 59.252 56.400 0.014 0.000 0.800 31 E CB -0.645 29.062 29.700 0.012 0.000 0.746 31 E HN 0.288 8.656 8.360 0.013 0.000 0.452 32 L N 0.318 121.549 121.223 0.013 0.000 2.012 32 L HA -0.278 4.066 4.340 0.007 0.000 0.210 32 L C 1.853 178.729 176.870 0.010 0.000 1.073 32 L CA 2.927 57.773 54.840 0.010 0.000 0.748 32 L CB -0.514 41.551 42.059 0.010 0.000 0.891 32 L HN -0.190 8.048 8.230 0.014 0.000 0.431 33 T N 1.636 116.199 114.554 0.015 0.000 2.635 33 T HA -0.493 3.865 4.350 0.014 0.000 0.267 33 T C 2.384 177.098 174.700 0.023 0.000 1.040 33 T CA 5.224 67.335 62.100 0.018 0.000 1.156 33 T CB -0.356 68.525 68.868 0.021 0.000 0.863 33 T HN 0.439 8.580 8.240 0.016 0.109 0.430 34 L N 0.873 122.112 121.223 0.027 0.000 2.156 34 L HA -0.152 4.217 4.340 0.047 0.000 0.208 34 L C 1.571 178.465 176.870 0.040 0.000 1.095 34 L CA 2.709 57.571 54.840 0.038 0.000 0.770 34 L CB -0.047 42.031 42.059 0.032 0.000 0.914 34 L HN 0.008 8.251 8.230 0.023 0.000 0.439 35 M N 0.670 120.285 119.600 0.026 0.000 2.254 35 M HA -0.356 4.141 4.480 0.028 0.000 0.265 35 M C 1.896 178.205 176.300 0.014 0.000 1.066 35 M CA 3.736 59.049 55.300 0.021 0.000 1.123 35 M CB 0.028 32.636 32.600 0.013 0.000 1.388 35 M HN 0.221 8.342 8.290 0.021 0.182 0.425 36 I N -0.329 120.246 120.570 0.008 0.000 2.179 36 I HA -0.478 3.685 4.170 -0.013 0.000 0.242 36 I C 1.689 177.809 176.117 0.005 0.000 1.088 36 I CA 2.171 63.469 61.300 -0.003 0.000 1.357 36 I CB -1.754 36.241 38.000 -0.010 0.000 1.051 36 I HN 0.429 8.461 8.210 0.010 0.184 0.409 37 A N -1.084 121.752 122.820 0.027 0.000 1.908 37 A HA -0.285 4.051 4.320 0.027 0.000 0.218 37 A C 2.229 179.836 177.584 0.039 0.000 1.181 37 A CA 3.413 55.479 52.037 0.048 0.000 0.627 37 A CB -0.884 18.177 19.000 0.102 0.000 0.818 37 A HN -0.231 7.869 8.150 0.032 0.069 0.445 38 G N -1.824 107.007 108.800 0.051 0.000 2.421 38 G HA2 -0.426 3.577 3.960 0.072 0.000 0.216 38 G HA3 -0.426 3.563 3.960 0.049 0.000 0.216 38 G C 1.630 176.528 174.900 -0.004 0.000 1.171 38 G CA 1.921 47.046 45.100 0.043 0.000 0.775 38 G HN 0.120 8.363 8.290 0.053 0.079 0.543 39 N N 2.837 121.532 118.700 -0.009 0.000 2.166 39 N HA -0.275 4.453 4.740 -0.021 0.000 0.186 39 N C 2.264 177.749 175.510 -0.042 0.000 1.019 39 N CA 3.525 56.561 53.050 -0.023 0.000 0.856 39 N CB 0.086 38.560 38.487 -0.020 0.000 0.993 39 N HN -0.182 8.198 8.380 0.001 0.000 0.426 40 I N 0.359 120.900 120.570 -0.048 0.000 2.099 40 I HA -0.531 3.602 4.170 -0.061 0.000 0.239 40 I C 1.286 177.333 176.117 -0.116 0.000 1.066 40 I CA 4.242 65.499 61.300 -0.071 0.000 1.324 40 I CB -0.341 37.621 38.000 -0.064 0.000 1.037 40 I HN 0.127 8.238 8.210 -0.033 0.079 0.401 41 A N -1.275 121.442 122.820 -0.171 0.000 1.908 41 A HA -0.378 3.739 4.320 -0.338 0.000 0.218 41 A C 1.992 179.478 177.584 -0.164 0.000 1.181 41 A CA 3.477 55.345 52.037 -0.282 0.000 0.627 41 A CB -0.924 17.798 19.000 -0.464 0.000 0.818 41 A HN 0.220 8.286 8.150 -0.140 0.000 0.445 42 T N 0.933 115.430 114.554 -0.095 0.000 2.684 42 T HA -0.564 3.755 4.350 -0.051 0.000 0.267 42 T C 2.034 176.701 174.700 -0.055 0.000 1.036 42 T CA 5.045 67.111 62.100 -0.057 0.000 1.148 42 T CB -0.238 68.611 68.868 -0.032 0.000 0.863 42 T HN 0.241 8.324 8.240 -0.082 0.108 0.436 43 N N 0.691 119.358 118.700 -0.057 0.000 2.104 43 N HA -0.254 4.463 4.740 -0.038 0.000 0.190 43 N C 2.125 177.602 175.510 -0.054 0.000 1.024 43 N CA 2.979 56.000 53.050 -0.048 0.000 0.853 43 N CB -0.321 38.139 38.487 -0.046 0.000 1.008 43 N HN -0.146 8.199 8.380 -0.059 0.000 0.424 44 V N 0.477 120.346 119.914 -0.075 0.000 2.295 44 V HA -0.442 3.642 4.120 -0.059 0.000 0.246 44 V C 1.725 177.781 176.094 -0.063 0.000 1.049 44 V CA 4.507 66.761 62.300 -0.076 0.000 1.024 44 V CB -0.572 31.185 31.823 -0.110 0.000 0.648 44 V HN 0.104 8.239 8.190 -0.091 0.000 0.447 45 L N -4.616 116.564 121.223 -0.071 0.000 2.456 45 L HA -0.281 4.032 4.340 -0.045 0.000 0.224 45 L C 0.323 177.174 176.870 -0.032 0.000 1.148 45 L CA 2.062 56.873 54.840 -0.049 0.000 0.825 45 L CB -0.956 41.074 42.059 -0.048 0.000 0.937 45 L HN 0.334 8.331 8.230 -0.089 0.180 0.450 46 N N -3.326 115.354 118.700 -0.032 0.000 2.414 46 N HA -0.083 4.646 4.740 -0.018 0.000 0.189 46 N C 1.475 176.973 175.510 -0.021 0.000 1.039 46 N CA 2.176 55.212 53.050 -0.023 0.000 0.889 46 N CB 1.541 40.015 38.487 -0.022 0.000 1.085 46 N HN -0.821 7.345 8.380 -0.040 0.190 0.442 47 Q N -3.255 116.531 119.800 -0.024 0.000 2.378 47 Q HA 0.072 4.402 4.340 -0.016 0.000 0.229 47 Q C 1.417 177.405 176.000 -0.020 0.000 0.882 47 Q CA 1.508 57.299 55.803 -0.020 0.000 0.936 47 Q CB 1.232 29.958 28.738 -0.021 0.000 1.092 47 Q HN 0.167 8.419 8.270 -0.029 0.000 0.535 48 R N -2.066 118.419 120.500 -0.025 0.000 2.146 48 R HA 0.084 4.413 4.340 -0.019 0.000 0.206 48 R C 0.304 176.593 176.300 -0.018 0.000 1.049 48 R CA 1.098 57.184 56.100 -0.023 0.000 1.029 48 R CB 1.833 32.114 30.300 -0.031 0.000 0.949 48 R HN -0.447 7.707 8.270 -0.031 0.098 0.471 49 V N 0.256 120.157 119.914 -0.021 0.000 3.036 49 V HA 0.148 4.263 4.120 -0.009 0.000 0.308 49 V C -1.288 174.800 176.094 -0.008 0.000 1.070 49 V CA -1.259 61.032 62.300 -0.014 0.000 1.056 49 V CB 2.297 34.108 31.823 -0.020 0.000 1.084 49 V HN 0.068 8.242 8.190 -0.027 0.000 0.471 50 A N 3.228 126.046 122.820 -0.003 0.000 2.322 50 A HA 0.264 4.583 4.320 -0.002 0.000 0.269 50 A C 0.252 177.835 177.584 -0.001 0.000 1.094 50 A CA -0.052 51.984 52.037 -0.001 0.000 0.807 50 A CB 1.136 20.137 19.000 0.002 0.000 1.047 50 A HN 0.317 8.466 8.150 -0.001 0.000 0.487 51 A N 2.329 125.149 122.820 -0.001 0.000 1.877 51 A HA -0.305 4.015 4.320 -0.001 0.000 0.216 51 A C 2.347 179.933 177.584 0.002 0.000 1.186 51 A CA 2.710 54.748 52.037 0.000 0.000 0.620 51 A CB -0.473 18.527 19.000 -0.000 0.000 0.822 51 A HN 0.614 8.763 8.150 -0.001 0.000 0.443 52 S N -2.084 113.618 115.700 0.003 0.000 2.402 52 S HA -0.218 4.255 4.470 0.005 0.000 0.229 52 S C 1.609 176.213 174.600 0.006 0.000 1.021 52 S CA 2.374 60.577 58.200 0.005 0.000 0.974 52 S CB -0.146 63.057 63.200 0.004 0.000 0.800 52 S HN 0.031 8.343 8.310 0.002 0.000 0.484 53 Q N -0.739 119.065 119.800 0.006 0.000 2.425 53 Q HA -0.008 4.338 4.340 0.010 0.000 0.204 53 Q C 0.977 176.983 176.000 0.010 0.000 0.933 53 Q CA 0.469 56.277 55.803 0.009 0.000 0.939 53 Q CB -0.527 28.216 28.738 0.008 0.000 1.044 53 Q HN 0.228 8.386 8.270 0.005 0.115 0.513 54 R N 0.539 121.044 120.500 0.007 0.000 2.064 54 R HA -0.363 3.978 4.340 0.001 0.000 0.228 54 R C 1.714 178.023 176.300 0.014 0.000 1.144 54 R CA 4.028 60.131 56.100 0.006 0.000 0.932 54 R CB -0.184 30.117 30.300 0.002 0.000 0.833 54 R HN -0.428 7.632 8.270 0.006 0.213 0.429 55 K N -1.267 119.143 120.400 0.016 0.000 2.097 55 K HA -0.226 4.110 4.320 0.026 0.000 0.206 55 K C 1.854 178.472 176.600 0.030 0.000 1.049 55 K CA 2.543 58.844 56.287 0.022 0.000 0.933 55 K CB -0.965 31.545 32.500 0.018 0.000 0.717 55 K HN -0.239 8.019 8.250 0.012 0.000 0.442 56 L N -0.668 120.570 121.223 0.025 0.000 1.994 56 L HA -0.283 4.074 4.340 0.028 0.000 0.208 56 L C 1.791 178.686 176.870 0.042 0.000 1.071 56 L CA 2.981 57.838 54.840 0.029 0.000 0.745 56 L CB -0.036 42.036 42.059 0.021 0.000 0.892 56 L HN -0.412 7.819 8.230 0.020 0.010 0.431 57 I N -1.509 119.085 120.570 0.040 0.000 2.361 57 I HA -0.567 3.639 4.170 0.060 0.000 0.251 57 I C 1.596 177.767 176.117 0.090 0.000 1.133 57 I CA 3.607 64.939 61.300 0.053 0.000 1.413 57 I CB -0.152 37.865 38.000 0.028 0.000 1.073 57 I HN 0.138 8.366 8.210 0.029 0.000 0.424 58 A N -0.006 122.861 122.820 0.078 0.000 1.873 58 A HA -0.303 4.107 4.320 0.150 0.000 0.215 58 A C 2.006 179.683 177.584 0.155 0.000 1.186 58 A CA 3.596 55.706 52.037 0.121 0.000 0.616 58 A CB -0.992 18.054 19.000 0.076 0.000 0.823 58 A HN 0.308 8.394 8.150 0.051 0.095 0.442 59 E N -1.829 118.427 120.200 0.093 0.000 2.077 59 E HA -0.377 4.010 4.350 0.062 0.000 0.193 59 E C 2.371 179.012 176.600 0.068 0.000 0.989 59 E CA 2.688 59.129 56.400 0.067 0.000 0.800 59 E CB -0.584 29.140 29.700 0.041 0.000 0.746 59 E HN -0.052 8.350 8.360 0.071 0.000 0.452 60 K N -0.322 120.128 120.400 0.082 0.000 2.044 60 K HA -0.330 4.018 4.320 0.047 0.000 0.210 60 K C 2.290 178.958 176.600 0.113 0.000 1.049 60 K CA 3.362 59.697 56.287 0.080 0.000 0.927 60 K CB -0.079 32.470 32.500 0.082 0.000 0.713 60 K HN 0.239 8.425 8.250 0.080 0.112 0.443 61 F N -0.133 119.822 119.950 0.007 0.000 2.102 61 F HA -0.385 4.148 4.527 0.010 0.000 0.298 61 F C 1.238 177.042 175.800 0.007 0.000 1.105 61 F CA 2.669 60.674 58.000 0.009 0.000 1.239 61 F CB -0.125 38.881 39.000 0.010 0.000 0.991 61 F HN -0.226 8.163 8.300 0.281 0.080 0.474 62 A N -1.598 121.167 122.820 -0.090 0.000 1.902 62 A HA -0.375 3.717 4.320 -0.379 0.000 0.217 62 A C 2.333 179.816 177.584 -0.168 0.000 1.181 62 A CA 3.273 55.195 52.037 -0.192 0.000 0.623 62 A CB -0.824 18.157 19.000 -0.031 0.000 0.818 62 A HN 0.204 8.431 8.150 0.128 0.000 0.443 63 Q N -1.891 117.859 119.800 -0.084 0.000 2.119 63 Q HA -0.292 4.011 4.340 -0.062 0.000 0.201 63 Q C 2.727 178.678 176.000 -0.082 0.000 0.972 63 Q CA 2.576 58.341 55.803 -0.063 0.000 0.847 63 Q CB -0.349 28.374 28.738 -0.026 0.000 0.903 63 Q HN 0.304 8.551 8.270 -0.038 0.000 0.433 64 A N 0.836 123.600 122.820 -0.094 0.000 1.969 64 A HA -0.124 4.163 4.320 -0.055 0.000 0.218 64 A C 1.926 179.422 177.584 -0.147 0.000 1.169 64 A CA 2.706 54.690 52.037 -0.088 0.000 0.635 64 A CB -0.473 18.501 19.000 -0.042 0.000 0.810 64 A HN 0.123 8.225 8.150 -0.080 0.000 0.445 65 L N -0.831 120.231 121.223 -0.269 0.000 2.109 65 L HA -0.160 4.038 4.340 -0.238 0.000 0.207 65 L C 2.036 178.807 176.870 -0.164 0.000 1.086 65 L CA 3.037 57.705 54.840 -0.287 0.000 0.760 65 L CB -0.036 41.723 42.059 -0.500 0.000 0.910 65 L HN -0.084 7.827 8.230 -0.333 0.119 0.437 66 M N -2.714 116.804 119.600 -0.137 0.000 2.175 66 M HA -0.339 4.094 4.480 -0.079 0.000 0.264 66 M C 1.986 178.249 176.300 -0.061 0.000 1.063 66 M CA 2.158 57.408 55.300 -0.084 0.000 1.119 66 M CB -1.107 31.453 32.600 -0.066 0.000 1.377 66 M HN 0.178 8.291 8.290 -0.156 0.084 0.415 67 S N -2.964 112.700 115.700 -0.060 0.000 2.436 67 S HA -0.162 4.288 4.470 -0.032 0.000 0.228 67 S C 1.579 176.157 174.600 -0.037 0.000 1.014 67 S CA 2.501 60.677 58.200 -0.041 0.000 0.950 67 S CB 0.104 63.284 63.200 -0.034 0.000 0.784 67 S HN -0.320 7.931 8.310 -0.074 0.015 0.504 68 S N 1.824 117.494 115.700 -0.050 0.000 2.527 68 S HA -0.051 4.403 4.470 -0.026 0.000 0.222 68 S C -0.234 174.344 174.600 -0.036 0.000 0.985 68 S CA 1.364 59.541 58.200 -0.039 0.000 0.921 68 S CB 0.336 63.509 63.200 -0.045 0.000 0.772 68 S HN -0.696 7.456 8.310 -0.069 0.117 0.529 69 L N 3.525 124.721 121.223 -0.044 0.000 2.536 69 L HA -0.068 4.254 4.340 -0.030 0.000 0.282 69 L C -1.750 175.108 176.870 -0.021 0.000 1.147 69 L CA 0.095 54.915 54.840 -0.034 0.000 0.936 69 L CB 0.235 42.270 42.059 -0.040 0.000 1.279 69 L HN -0.630 7.410 8.230 -0.055 0.157 0.461 70 E N 7.575 127.767 120.200 -0.013 0.000 2.026 70 E HA 0.206 4.551 4.350 -0.008 0.000 0.253 70 E C -0.870 175.729 176.600 -0.002 0.000 1.056 70 E CA -1.124 55.271 56.400 -0.007 0.000 0.927 70 E CB -0.049 29.649 29.700 -0.004 0.000 1.172 70 E HN 0.302 8.654 8.360 -0.013 0.000 0.445 71 T N 3.105 117.658 114.554 -0.001 0.000 2.874 71 T HA 0.283 4.637 4.350 0.006 0.000 0.281 71 T C -1.573 173.134 174.700 0.012 0.000 0.994 71 T CA -3.396 58.706 62.100 0.005 0.000 1.015 71 T CB -0.620 68.249 68.868 0.003 0.000 1.028 71 T HN -0.433 7.761 8.240 -0.005 0.043 0.523 72 P HA -0.127 4.316 4.420 0.038 0.000 0.258 72 P C -0.950 176.372 177.300 0.035 0.000 1.214 72 P CA 0.331 63.453 63.100 0.036 0.000 0.872 72 P CB -0.669 31.060 31.700 0.048 0.000 0.890 73 K N 7.407 127.824 120.400 0.028 0.000 2.292 73 K HA 0.143 4.477 4.320 0.023 0.000 0.270 73 K C -0.558 176.059 176.600 0.028 0.000 1.062 73 K CA -0.512 55.789 56.287 0.022 0.000 0.916 73 K CB -0.234 32.272 32.500 0.009 0.000 1.166 73 K HN 0.056 8.320 8.250 0.023 0.000 0.458 74 T N 3.177 117.757 114.554 0.043 0.000 2.626 74 T HA -0.377 4.010 4.350 0.061 0.000 0.494 74 T C -1.187 173.554 174.700 0.068 0.000 0.803 74 T CA 0.826 62.956 62.100 0.051 0.000 2.618 74 T CB -0.452 68.431 68.868 0.024 0.000 1.693 74 T HN 0.419 8.685 8.240 0.044 0.000 0.539 75 H N 4.466 123.547 119.070 0.018 0.000 2.878 75 H HA -0.120 4.449 4.556 0.021 0.000 0.290 75 H C -0.140 175.211 175.328 0.038 0.000 1.065 75 H CA 0.219 56.282 56.048 0.025 0.000 1.477 75 H CB 0.283 30.061 29.762 0.025 0.000 1.484 75 H HN 0.010 8.406 8.280 0.194 0.000 0.504 76 L N 7.116 128.258 121.223 -0.136 0.000 2.455 76 L HA -0.044 4.313 4.340 0.028 0.000 0.272 76 L C -0.430 176.501 176.870 0.101 0.000 1.174 76 L CA 0.856 55.682 54.840 -0.022 0.000 0.869 76 L CB 0.428 42.446 42.059 -0.068 0.000 1.130 76 L HN 0.380 8.410 8.230 -0.333 0.000 0.474 77 E N 1.570 121.867 120.200 0.162 0.000 2.446 77 E HA 0.113 4.618 4.350 0.258 0.000 0.276 77 E C -1.315 175.433 176.600 0.245 0.000 0.969 77 E CA -0.883 55.668 56.400 0.252 0.000 0.800 77 E CB 2.036 31.926 29.700 0.315 0.000 1.341 77 E HN -0.076 8.355 8.360 0.119 0.000 0.460 78 H N 0.612 119.825 119.070 0.239 0.000 2.676 78 H HA 0.216 4.831 4.556 0.098 0.000 0.238 78 H C -1.571 173.737 175.328 -0.033 0.000 1.276 78 H CA -0.243 55.864 56.048 0.097 0.000 0.983 78 H CB 0.617 30.384 29.762 0.009 0.000 2.000 78 H HN 0.361 8.968 8.280 0.546 0.000 0.584 79 H N -0.706 118.451 119.070 0.144 0.000 3.643 79 H HA 0.143 4.659 4.556 -0.066 0.000 0.256 79 H C -0.972 174.157 175.328 -0.333 0.000 1.107 79 H CA 0.570 56.593 56.048 -0.042 0.000 1.175 79 H CB 2.989 32.736 29.762 -0.025 0.000 1.519 79 H HN 0.062 9.108 8.280 0.361 -0.549 0.565 80 H N -1.897 117.273 119.070 0.168 0.000 2.557 80 H HA -0.390 4.155 4.556 -0.018 0.000 0.319 80 H C -1.262 173.978 175.328 -0.147 0.000 1.102 80 H CA 0.738 56.782 56.048 -0.006 0.000 1.126 80 H CB -3.041 26.694 29.762 -0.045 0.000 1.498 80 H HN 0.149 9.067 8.280 0.249 -0.489 0.411 81 H N -0.146 118.835 119.070 -0.148 0.000 2.562 81 H HA 0.119 4.498 4.556 -0.296 0.000 0.352 81 H C -1.105 174.132 175.328 -0.151 0.000 1.125 81 H CA -0.180 55.753 56.048 -0.192 0.000 1.379 81 H CB 0.649 30.361 29.762 -0.083 0.000 1.464 81 H HN -0.683 7.990 8.280 0.220 -0.261 0.563 82 H N 0.257 119.357 119.070 0.050 0.000 2.533 82 H HA 0.360 4.869 4.556 -0.079 0.000 0.343 82 H C -0.360 175.046 175.328 0.130 0.000 1.160 82 H CA -0.295 55.761 56.048 0.014 0.000 1.218 82 H CB 1.289 31.073 29.762 0.036 0.000 1.566 82 H HN 0.218 8.503 8.280 0.008 0.000 0.522 83 H N 0.000 119.143 119.070 0.122 0.000 2.539 83 H HA 0.000 4.617 4.556 0.102 0.000 0.296 83 H CA 0.000 56.103 56.048 0.091 0.000 1.023 83 H CB 0.000 29.825 29.762 0.104 0.000 1.292 83 H HN 0.000 8.418 8.280 0.230 0.000 0.496