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 1qjo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKEVNVPDI GGDEVEVTEV MVKVGDKVAA EQSLITVEGD KASMEVPAPF DATA SEQUENCE AGVVKELKVN VGDKVKTGSL IMIFEVEGAA 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 4.493 4.480 0.021 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 V N -1.106 118.840 119.914 0.054 0.000 3.178 2 V HA 0.096 4.435 4.120 0.119 -0.148 0.306 2 V C -0.506 175.639 176.094 0.084 0.000 1.107 2 V CA 0.147 62.499 62.300 0.086 0.000 1.195 2 V CB 0.648 32.518 31.823 0.077 0.000 0.993 2 V HN -0.023 8.200 8.190 0.044 -0.007 0.493 3 K N 2.864 123.353 120.400 0.148 0.000 2.469 3 K HA 0.357 4.709 4.320 0.053 0.000 0.254 3 K C -1.773 174.940 176.600 0.189 0.000 0.939 3 K CA -1.564 54.809 56.287 0.144 0.000 0.812 3 K CB 4.462 37.067 32.500 0.174 0.000 1.301 3 K HN 0.809 9.079 8.250 0.199 0.099 0.433 4 E N 1.126 121.397 120.200 0.118 0.000 2.248 4 E HA 0.212 4.684 4.350 0.039 -0.099 0.272 4 E C -0.615 176.001 176.600 0.027 0.000 1.008 4 E CA -0.912 55.523 56.400 0.057 0.000 0.856 4 E CB 1.701 31.415 29.700 0.023 0.000 1.120 4 E HN 0.219 8.622 8.360 0.072 0.000 0.397 5 V N 3.197 123.021 119.914 -0.150 0.000 2.378 5 V HA 0.182 4.129 4.120 -0.288 0.000 0.288 5 V C -1.601 174.388 176.094 -0.176 0.000 1.016 5 V CA -1.902 60.199 62.300 -0.332 0.000 0.840 5 V CB 0.662 32.046 31.823 -0.732 0.000 0.994 5 V HN 0.771 8.886 8.190 -0.124 0.000 0.431 6 N N 6.083 124.716 118.700 -0.113 0.000 2.483 6 N HA 0.633 5.603 4.740 -0.066 -0.270 0.285 6 N C -1.041 174.428 175.510 -0.069 0.000 1.210 6 N CA -2.189 50.821 53.050 -0.067 0.000 0.931 6 N CB 2.234 40.705 38.487 -0.027 0.000 1.220 6 N HN 0.078 8.403 8.380 -0.090 0.000 0.542 7 V N -1.508 118.379 119.914 -0.046 0.000 2.385 7 V HA 0.384 4.476 4.120 -0.047 0.000 0.269 7 V C -0.061 176.020 176.094 -0.023 0.000 1.043 7 V CA -3.404 58.874 62.300 -0.037 0.000 0.906 7 V CB -0.720 31.086 31.823 -0.029 0.000 0.995 7 V HN -0.296 7.871 8.190 -0.038 0.000 0.467 8 P HA -0.093 4.325 4.420 -0.003 0.000 0.196 8 P C -1.431 175.866 177.300 -0.005 0.000 1.105 8 P CA 1.687 64.783 63.100 -0.007 0.000 0.866 8 P CB 0.274 31.973 31.700 -0.002 0.000 0.706 9 D N -2.076 118.322 120.400 -0.004 0.000 2.481 9 D HA 0.055 4.693 4.640 -0.003 0.000 0.246 9 D C -1.228 175.069 176.300 -0.004 0.000 1.109 9 D CA -0.946 53.052 54.000 -0.003 0.000 0.845 9 D CB 0.850 41.651 40.800 0.000 0.000 1.160 9 D HN -0.063 8.304 8.370 -0.004 0.000 0.534 10 I N -2.082 118.486 120.570 -0.004 0.000 3.283 10 I HA 0.350 4.518 4.170 -0.004 0.000 0.342 10 I C 0.857 176.972 176.117 -0.003 0.000 1.510 10 I CA -1.526 59.772 61.300 -0.004 0.000 1.006 10 I CB -0.935 37.062 38.000 -0.006 0.000 1.596 10 I HN 0.280 8.488 8.210 -0.004 0.000 0.509 11 G N 2.821 111.619 108.800 -0.002 0.000 4.328 11 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.222 11 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.222 11 G C -0.113 174.786 174.900 -0.002 0.000 1.366 11 G CA 0.701 45.800 45.100 -0.001 0.000 1.115 11 G HN 0.286 8.493 8.290 -0.002 0.082 0.667 12 G N 0.352 109.151 108.800 -0.002 0.000 3.135 12 G HA2 0.214 4.173 3.960 -0.002 0.000 0.278 12 G HA3 0.214 4.173 3.960 -0.002 0.000 0.278 12 G C -1.355 173.543 174.900 -0.003 0.000 1.302 12 G CA -0.790 44.309 45.100 -0.002 0.000 0.880 12 G HN -0.356 7.874 8.290 -0.002 0.059 0.574 13 D N -0.537 119.862 120.400 -0.002 0.000 1.624 13 D HA -0.282 4.356 4.640 -0.002 0.000 0.628 13 D C 0.285 176.583 176.300 -0.003 0.000 0.685 13 D CA 2.106 56.104 54.000 -0.003 0.000 1.695 13 D CB 0.377 41.175 40.800 -0.002 0.000 0.624 13 D HN -0.121 8.248 8.370 -0.002 0.000 0.245 14 E N 0.047 120.245 120.200 -0.003 0.000 2.266 14 E HA 0.186 4.534 4.350 -0.004 0.000 0.268 14 E C -1.185 175.412 176.600 -0.004 0.000 0.879 14 E CA -0.897 55.501 56.400 -0.004 0.000 0.762 14 E CB 1.918 31.616 29.700 -0.003 0.000 1.199 14 E HN -0.264 8.095 8.360 -0.003 0.000 0.422 15 V N -0.772 119.139 119.914 -0.004 0.000 3.130 15 V HA 0.899 5.124 4.120 -0.003 -0.107 0.310 15 V C -2.132 173.959 176.094 -0.004 0.000 1.158 15 V CA -2.944 59.354 62.300 -0.004 0.000 1.029 15 V CB 3.417 35.237 31.823 -0.005 0.000 1.057 15 V HN 0.148 8.335 8.190 -0.005 0.000 0.436 16 E N -1.272 118.926 120.200 -0.004 0.000 2.355 16 E HA 0.923 5.395 4.350 -0.004 -0.125 0.261 16 E C -1.282 175.316 176.600 -0.003 0.000 0.943 16 E CA -2.833 53.564 56.400 -0.004 0.000 0.806 16 E CB 3.489 33.187 29.700 -0.003 0.000 1.286 16 E HN 0.607 8.850 8.360 -0.003 0.115 0.424 17 V N -0.182 119.730 119.914 -0.003 0.000 2.383 17 V HA 0.301 4.565 4.120 -0.003 -0.146 0.275 17 V C -0.375 175.719 176.094 -0.001 0.000 1.036 17 V CA -0.738 61.561 62.300 -0.002 0.000 0.889 17 V CB -0.630 31.192 31.823 -0.002 0.000 0.985 17 V HN 0.473 8.661 8.190 -0.003 0.000 0.459 18 T N 7.812 122.366 114.554 -0.001 0.000 3.004 18 T HA 0.018 4.368 4.350 -0.000 0.000 0.243 18 T C 0.001 174.701 174.700 0.000 0.000 1.020 18 T CA 0.970 63.069 62.100 -0.000 0.000 1.145 18 T CB 0.983 69.850 68.868 -0.001 0.000 0.876 18 T HN 0.849 9.088 8.240 -0.001 0.000 0.449 19 E N 2.224 122.425 120.200 0.000 0.000 2.402 19 E HA 0.257 4.608 4.350 0.001 0.000 0.244 19 E C -2.072 174.530 176.600 0.003 0.000 0.945 19 E CA -1.066 55.335 56.400 0.001 0.000 0.774 19 E CB 1.713 31.414 29.700 0.001 0.000 1.296 19 E HN -0.481 7.879 8.360 -0.000 0.000 0.414 20 V N 7.540 127.456 119.914 0.004 0.000 1.973 20 V HA -0.068 4.056 4.120 0.007 0.000 0.255 20 V C -0.521 175.578 176.094 0.009 0.000 1.605 20 V CA -0.801 61.503 62.300 0.007 0.000 1.542 20 V CB -1.247 30.581 31.823 0.008 0.000 1.504 20 V HN 0.604 8.796 8.190 0.003 0.000 0.505 21 M N 1.045 120.649 119.600 0.007 0.000 2.270 21 M HA -0.507 3.974 4.480 0.002 0.000 0.254 21 M C 0.565 176.868 176.300 0.005 0.000 1.072 21 M CA 3.582 58.884 55.300 0.005 0.000 1.077 21 M CB -0.189 32.414 32.600 0.004 0.000 1.288 21 M HN -0.169 8.060 8.290 0.006 0.065 0.424 22 V N -7.990 111.932 119.914 0.012 0.000 3.036 22 V HA 0.084 4.327 4.120 -0.007 -0.128 0.308 22 V C -0.682 175.420 176.094 0.013 0.000 1.070 22 V CA -1.431 60.873 62.300 0.007 0.000 1.056 22 V CB 1.116 32.948 31.823 0.015 0.000 1.084 22 V HN -0.901 7.301 8.190 0.020 0.000 0.471 23 K N 1.361 121.763 120.400 0.002 0.000 2.126 23 K HA 0.180 4.511 4.320 0.018 0.000 0.245 23 K C -1.169 175.434 176.600 0.005 0.000 1.068 23 K CA -2.858 53.433 56.287 0.007 0.000 0.877 23 K CB 1.322 33.821 32.500 -0.001 0.000 1.406 23 K HN -0.549 8.125 8.250 -0.014 -0.432 0.490 24 V N 0.661 120.579 119.914 0.007 0.000 2.324 24 V HA -0.189 3.942 4.120 0.018 0.000 0.244 24 V C 0.532 176.621 176.094 -0.009 0.000 1.144 24 V CA 1.664 63.968 62.300 0.007 0.000 1.158 24 V CB -1.307 30.523 31.823 0.012 0.000 1.254 24 V HN 0.181 8.375 8.190 0.007 0.000 0.492 25 G N 6.118 114.902 108.800 -0.026 0.000 2.367 25 G HA2 -0.223 3.719 3.960 -0.030 0.000 0.181 25 G HA3 -0.223 3.784 3.960 -0.041 -0.071 0.181 25 G C -0.751 174.108 174.900 -0.070 0.000 1.000 25 G CA -0.535 44.540 45.100 -0.041 0.000 0.693 25 G HN -0.177 8.095 8.290 -0.030 0.000 0.480 26 D N 1.208 121.561 120.400 -0.079 0.000 2.370 26 D HA -0.101 4.495 4.640 -0.074 0.000 0.235 26 D C -0.481 175.724 176.300 -0.158 0.000 1.228 26 D CA 1.230 55.170 54.000 -0.099 0.000 0.884 26 D CB 0.475 41.225 40.800 -0.083 0.000 1.201 26 D HN -0.787 7.546 8.370 -0.062 0.000 0.456 27 K N -0.108 120.211 120.400 -0.134 0.000 2.299 27 K HA 0.158 4.374 4.320 -0.174 0.000 0.268 27 K C -0.661 175.840 176.600 -0.165 0.000 1.075 27 K CA -0.988 55.213 56.287 -0.144 0.000 0.936 27 K CB -0.761 31.689 32.500 -0.085 0.000 1.228 27 K HN 0.096 8.286 8.250 -0.100 0.000 0.454 28 V N 3.473 123.229 119.914 -0.263 0.000 2.667 28 V HA 0.145 4.188 4.120 -0.128 0.000 0.308 28 V C -1.935 174.076 176.094 -0.139 0.000 1.048 28 V CA -1.733 60.435 62.300 -0.221 0.000 0.928 28 V CB 3.121 34.725 31.823 -0.366 0.000 1.004 28 V HN 0.772 8.749 8.190 -0.355 0.000 0.444 29 A N 3.690 126.477 122.820 -0.055 0.000 2.539 29 A HA 0.279 4.603 4.320 0.008 0.000 0.296 29 A C -1.803 175.792 177.584 0.019 0.000 1.073 29 A CA -1.791 50.243 52.037 -0.005 0.000 0.700 29 A CB 2.462 21.460 19.000 -0.003 0.000 1.296 29 A HN -0.081 8.044 8.150 -0.042 0.000 0.405 30 A N -0.689 122.158 122.820 0.045 0.000 2.475 30 A HA -0.042 4.523 4.320 0.038 -0.222 0.239 30 A C 1.381 178.982 177.584 0.028 0.000 1.087 30 A CA 0.998 53.063 52.037 0.046 0.000 0.779 30 A CB 0.237 19.280 19.000 0.072 0.000 1.036 30 A HN 0.266 8.453 8.150 0.063 0.000 0.506 31 E N -5.663 114.551 120.200 0.024 0.000 3.904 31 E HA -0.514 3.845 4.350 0.014 0.000 0.316 31 E C -0.803 175.803 176.600 0.010 0.000 0.643 31 E CA 1.948 58.358 56.400 0.016 0.000 1.129 31 E CB -1.007 28.703 29.700 0.017 0.000 1.635 31 E HN 0.513 8.889 8.360 0.026 0.000 0.424 32 Q N 0.301 120.106 119.800 0.009 0.000 2.361 32 Q HA 0.078 4.419 4.340 0.003 0.000 0.250 32 Q C -0.299 175.704 176.000 0.006 0.000 1.023 32 Q CA -1.551 54.254 55.803 0.004 0.000 0.915 32 Q CB -0.028 28.709 28.738 -0.002 0.000 1.238 32 Q HN -0.681 7.441 8.270 0.013 0.156 0.451 33 S N 5.798 121.500 115.700 0.004 0.000 2.643 33 S HA -0.295 4.177 4.470 0.004 0.000 0.310 33 S C -0.326 174.280 174.600 0.010 0.000 1.253 33 S CA 1.771 59.974 58.200 0.005 0.000 1.047 33 S CB 0.225 63.426 63.200 0.002 0.000 0.767 33 S HN 0.526 8.838 8.310 0.003 0.000 0.498 34 L N 5.319 126.550 121.223 0.012 0.000 2.356 34 L HA 0.131 4.494 4.340 0.038 0.000 0.193 34 L C -0.792 176.088 176.870 0.016 0.000 1.087 34 L CA 1.063 55.918 54.840 0.025 0.000 0.817 34 L CB 2.405 44.477 42.059 0.022 0.000 1.035 34 L HN 0.463 8.574 8.230 0.005 0.123 0.482 35 I N -9.544 111.029 120.570 0.005 0.000 2.607 35 I HA 0.759 5.114 4.170 0.005 -0.182 0.290 35 I C -1.575 174.541 176.117 -0.001 0.000 1.129 35 I CA -2.222 59.079 61.300 0.002 0.000 1.042 35 I CB 3.716 41.715 38.000 -0.001 0.000 1.242 35 I HN -0.320 7.890 8.210 0.000 0.000 0.421 36 T N 8.331 122.884 114.554 -0.000 0.000 2.761 36 T HA 0.256 4.709 4.350 -0.002 -0.104 0.296 36 T C -0.349 174.350 174.700 -0.002 0.000 0.934 36 T CA 0.558 62.657 62.100 -0.001 0.000 1.091 36 T CB -0.042 68.826 68.868 -0.001 0.000 0.896 36 T HN 0.537 8.674 8.240 0.001 0.104 0.515 37 V N 3.488 123.400 119.914 -0.003 0.000 2.628 37 V HA 1.058 5.370 4.120 -0.003 -0.194 0.306 37 V C -1.746 174.347 176.094 -0.003 0.000 1.045 37 V CA -3.081 59.217 62.300 -0.004 0.000 0.905 37 V CB 2.614 34.433 31.823 -0.005 0.000 0.997 37 V HN 0.889 8.970 8.190 -0.003 0.107 0.436 38 E N 3.672 123.871 120.200 -0.003 0.000 2.447 38 E HA 0.589 4.938 4.350 -0.002 0.000 0.251 38 E C -0.023 176.576 176.600 -0.002 0.000 0.910 38 E CA -2.330 54.069 56.400 -0.002 0.000 0.841 38 E CB 4.357 34.056 29.700 -0.002 0.000 1.403 38 E HN 0.580 8.830 8.360 -0.003 0.108 0.400 39 G N -1.699 107.100 108.800 -0.002 0.000 3.685 39 G HA2 -0.159 3.799 3.960 -0.002 0.000 0.215 39 G HA3 -0.159 3.959 3.960 -0.002 -0.159 0.215 39 G C -0.980 173.919 174.900 -0.001 0.000 0.987 39 G CA 0.959 46.058 45.100 -0.002 0.000 0.884 39 G HN 0.450 8.739 8.290 -0.002 0.000 0.406 40 D N 1.150 121.549 120.400 -0.001 0.000 3.180 40 D HA 0.246 4.885 4.640 -0.001 0.000 0.226 40 D C 0.022 176.322 176.300 -0.001 0.000 1.252 40 D CA 0.023 54.022 54.000 -0.001 0.000 1.287 40 D CB 0.522 41.322 40.800 -0.001 0.000 0.919 40 D HN -0.120 8.249 8.370 -0.001 0.000 0.186 41 K N -0.995 119.405 120.400 -0.001 0.000 2.412 41 K HA 0.346 4.666 4.320 -0.001 0.000 0.202 41 K C -0.756 175.844 176.600 -0.001 0.000 1.102 41 K CA -0.123 56.164 56.287 -0.001 0.000 1.027 41 K CB 2.834 35.334 32.500 -0.001 0.000 0.931 41 K HN 0.093 8.343 8.250 -0.001 0.000 0.557 42 A N 1.024 123.843 122.820 -0.001 0.000 2.313 42 A HA 0.337 4.656 4.320 -0.001 0.000 0.323 42 A C -1.647 175.937 177.584 -0.001 0.000 1.133 42 A CA -0.731 51.306 52.037 -0.001 0.000 0.847 42 A CB 1.319 20.318 19.000 -0.001 0.000 1.308 42 A HN -0.522 8.029 8.150 -0.001 -0.402 0.475 43 S N -1.088 114.612 115.700 -0.001 0.000 2.498 43 S HA 0.209 4.678 4.470 -0.001 0.000 0.317 43 S C -0.661 173.938 174.600 -0.001 0.000 1.090 43 S CA -0.574 57.625 58.200 -0.001 0.000 1.089 43 S CB 1.194 64.394 63.200 -0.001 0.000 0.997 43 S HN -0.044 8.266 8.310 -0.001 0.000 0.470 44 M N 4.537 124.136 119.600 -0.002 0.000 2.716 44 M HA 0.344 4.823 4.480 -0.001 0.000 0.307 44 M C -1.339 174.959 176.300 -0.002 0.000 1.223 44 M CA -0.245 55.053 55.300 -0.002 0.000 0.871 44 M CB 4.286 36.884 32.600 -0.002 0.000 1.739 44 M HN 0.828 9.117 8.290 -0.002 0.000 0.475 45 E N -0.818 119.380 120.200 -0.002 0.000 2.312 45 E HA 0.414 4.893 4.350 -0.003 -0.131 0.267 45 E C -1.464 175.134 176.600 -0.004 0.000 0.894 45 E CA -1.249 55.150 56.400 -0.003 0.000 0.773 45 E CB 3.909 33.609 29.700 -0.001 0.000 1.241 45 E HN 0.116 8.475 8.360 -0.002 0.000 0.432 46 V N 1.506 121.417 119.914 -0.006 0.000 2.376 46 V HA 0.399 4.513 4.120 -0.009 0.000 0.287 46 V C -2.327 173.761 176.094 -0.009 0.000 1.015 46 V CA -3.442 58.852 62.300 -0.010 0.000 0.834 46 V CB 2.597 34.410 31.823 -0.016 0.000 1.001 46 V HN 0.197 8.385 8.190 -0.005 0.000 0.428 47 P HA 0.137 4.548 4.420 0.002 0.010 0.282 47 P C -1.592 175.699 177.300 -0.015 0.000 1.287 47 P CA -1.898 61.200 63.100 -0.003 0.000 0.792 47 P CB 1.614 33.316 31.700 0.003 0.000 1.163 48 A N -2.019 120.799 122.820 -0.003 0.000 2.476 48 A HA 0.112 4.398 4.320 -0.058 0.000 0.275 48 A C 0.463 178.016 177.584 -0.052 0.000 1.133 48 A CA -2.016 50.006 52.037 -0.026 0.000 0.797 48 A CB -0.933 18.089 19.000 0.036 0.000 1.081 48 A HN -0.325 7.831 8.150 0.009 0.000 0.510 49 P HA -0.193 4.254 4.420 0.045 0.000 0.218 49 P C -0.781 176.644 177.300 0.209 0.000 1.146 49 P CA 1.767 64.884 63.100 0.028 0.000 0.820 49 P CB 0.237 31.954 31.700 0.028 0.000 0.778 50 F N -6.905 113.093 119.950 0.080 0.000 3.122 50 F HA 0.098 4.672 4.527 0.078 0.000 0.325 50 F C -2.321 173.593 175.800 0.190 0.000 1.162 50 F CA -1.916 56.151 58.000 0.111 0.000 0.876 50 F CB 0.346 39.399 39.000 0.088 0.000 1.429 50 F HN -0.942 7.130 8.300 -0.274 0.063 0.484 51 A N -0.877 122.168 122.820 0.375 0.000 2.269 51 A HA 0.318 4.793 4.320 0.069 -0.114 0.319 51 A C -1.054 176.669 177.584 0.232 0.000 1.110 51 A CA -1.465 50.693 52.037 0.201 0.000 0.847 51 A CB 1.659 20.746 19.000 0.146 0.000 1.161 51 A HN 0.055 8.509 8.150 0.506 0.000 0.497 52 G N -1.993 106.814 108.800 0.012 0.000 2.250 52 G HA2 -0.137 3.866 3.960 0.072 0.000 0.196 52 G HA3 -0.137 3.818 3.960 -0.008 0.000 0.196 52 G C -2.711 172.032 174.900 -0.262 0.000 1.308 52 G CA -0.189 44.888 45.100 -0.040 0.000 1.207 52 G HN 0.309 8.573 8.290 -0.043 0.000 0.505 53 V N -3.834 115.906 119.914 -0.289 0.000 3.113 53 V HA 1.053 5.093 4.120 -0.421 -0.173 0.316 53 V C -0.685 175.088 176.094 -0.535 0.000 1.125 53 V CA -3.358 58.720 62.300 -0.371 0.000 1.026 53 V CB 3.067 34.791 31.823 -0.164 0.000 1.080 53 V HN -0.190 7.909 8.190 -0.151 0.000 0.444 54 V N -0.859 118.812 119.914 -0.406 0.000 2.539 54 V HA 0.028 4.108 4.120 -0.065 0.000 0.292 54 V C -1.275 174.816 176.094 -0.005 0.000 1.045 54 V CA -0.383 61.815 62.300 -0.170 0.000 0.945 54 V CB 0.578 32.351 31.823 -0.083 0.000 0.993 54 V HN 0.062 8.063 8.190 -0.315 0.000 0.464 55 K N 5.557 126.014 120.400 0.094 0.000 2.363 55 K HA 0.064 4.405 4.320 0.035 0.000 0.215 55 K C -0.501 176.137 176.600 0.064 0.000 1.179 55 K CA 0.424 56.752 56.287 0.067 0.000 0.856 55 K CB 2.063 34.614 32.500 0.085 0.000 1.371 55 K HN 0.691 9.056 8.250 0.192 0.000 0.455 56 E N -2.672 117.577 120.200 0.082 0.000 2.393 56 E HA 0.302 4.680 4.350 0.047 0.000 0.273 56 E C -2.589 174.048 176.600 0.062 0.000 0.918 56 E CA -1.788 54.647 56.400 0.059 0.000 0.773 56 E CB 4.016 33.744 29.700 0.046 0.000 1.275 56 E HN -0.522 7.905 8.360 0.111 0.000 0.451 57 L N -2.504 118.745 121.223 0.043 0.000 2.639 57 L HA 0.493 4.851 4.340 0.030 0.000 0.264 57 L C -1.028 175.855 176.870 0.020 0.000 0.948 57 L CA 0.132 54.992 54.840 0.033 0.000 0.912 57 L CB 1.976 44.059 42.059 0.041 0.000 1.294 57 L HN 0.130 8.381 8.230 0.035 0.000 0.412 58 K N 5.146 125.554 120.400 0.014 0.000 3.165 58 K HA 0.115 4.441 4.320 0.011 0.000 0.259 58 K C -1.471 175.133 176.600 0.005 0.000 1.282 58 K CA -0.225 56.068 56.287 0.009 0.000 1.259 58 K CB -1.633 30.871 32.500 0.008 0.000 1.546 58 K HN 0.351 8.609 8.250 0.013 0.000 0.384 59 V N 0.271 120.188 119.914 0.007 0.000 2.925 59 V HA 0.315 4.608 4.120 0.002 -0.172 0.311 59 V C -1.609 174.488 176.094 0.005 0.000 1.104 59 V CA -2.493 59.809 62.300 0.003 0.000 0.954 59 V CB 3.042 34.865 31.823 0.000 0.000 1.022 59 V HN -0.387 7.708 8.190 0.010 0.101 0.427 60 N N 5.962 124.664 118.700 0.003 0.000 2.545 60 N HA 0.260 5.002 4.740 0.005 0.000 0.289 60 N C -1.658 173.853 175.510 0.002 0.000 1.279 60 N CA -1.479 51.573 53.050 0.003 0.000 0.824 60 N CB 3.479 41.968 38.487 0.003 0.000 1.395 60 N HN 0.181 8.900 8.380 0.001 -0.338 0.526 61 V N -0.044 119.871 119.914 0.002 0.000 2.348 61 V HA -0.036 4.186 4.120 0.001 -0.102 0.270 61 V C 0.937 177.031 176.094 0.001 0.000 1.037 61 V CA 0.379 62.680 62.300 0.001 0.000 0.872 61 V CB -0.528 31.296 31.823 0.002 0.000 1.002 61 V HN 0.298 8.489 8.190 0.003 0.000 0.464 62 G N 7.360 116.160 108.800 0.000 0.000 2.183 62 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.168 62 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.168 62 G C -1.343 173.557 174.900 -0.001 0.000 1.008 62 G CA -0.248 44.852 45.100 -0.000 0.000 0.677 62 G HN 0.284 8.574 8.290 -0.000 0.000 0.498 63 D N 0.365 120.765 120.400 -0.001 0.000 2.466 63 D HA 0.270 4.909 4.640 -0.001 0.000 0.262 63 D C -1.508 174.790 176.300 -0.003 0.000 1.177 63 D CA -1.584 52.416 54.000 -0.001 0.000 1.035 63 D CB 1.351 42.151 40.800 -0.001 0.000 1.105 63 D HN -0.573 7.737 8.370 -0.001 0.060 0.551 64 K N -1.426 118.972 120.400 -0.003 0.000 2.164 64 K HA 0.640 5.104 4.320 -0.005 -0.147 0.258 64 K C -0.455 176.140 176.600 -0.007 0.000 0.951 64 K CA -2.050 54.234 56.287 -0.005 0.000 0.844 64 K CB 1.270 33.767 32.500 -0.004 0.000 1.099 64 K HN 0.015 8.263 8.250 -0.003 0.000 0.435 65 V N -1.515 118.394 119.914 -0.008 0.000 3.049 65 V HA 0.641 4.754 4.120 -0.012 0.000 0.309 65 V C -2.534 173.554 176.094 -0.010 0.000 1.148 65 V CA -2.421 59.872 62.300 -0.011 0.000 0.990 65 V CB 3.151 34.966 31.823 -0.014 0.000 1.039 65 V HN 0.856 9.042 8.190 -0.007 0.000 0.430 66 K N -0.350 120.043 120.400 -0.012 0.000 2.607 66 K HA 0.241 4.556 4.320 -0.009 0.000 0.287 66 K C -0.955 175.638 176.600 -0.011 0.000 0.996 66 K CA -1.675 54.606 56.287 -0.010 0.000 0.876 66 K CB 2.731 35.227 32.500 -0.007 0.000 1.496 66 K HN 0.044 8.285 8.250 -0.014 0.000 0.415 67 T N 0.891 115.439 114.554 -0.009 0.000 2.656 67 T HA -0.444 4.134 4.350 -0.010 -0.234 0.263 67 T C 1.350 176.044 174.700 -0.009 0.000 1.017 67 T CA 1.888 63.983 62.100 -0.009 0.000 1.216 67 T CB -1.562 67.303 68.868 -0.006 0.000 0.989 67 T HN 0.350 8.586 8.240 -0.008 0.000 0.507 68 G N 7.194 115.987 108.800 -0.012 0.000 2.345 68 G HA2 -0.442 3.512 3.960 -0.009 0.000 0.218 68 G HA3 -0.442 3.511 3.960 -0.011 0.000 0.218 68 G C -0.533 174.357 174.900 -0.016 0.000 1.058 68 G CA -0.293 44.800 45.100 -0.012 0.000 0.632 68 G HN 0.880 9.047 8.290 -0.014 0.114 0.508 69 S N 2.239 117.929 115.700 -0.017 0.000 2.715 69 S HA -0.246 4.215 4.470 -0.015 0.000 0.318 69 S C 1.411 175.994 174.600 -0.027 0.000 1.242 69 S CA 1.084 59.273 58.200 -0.019 0.000 1.044 69 S CB 0.625 63.814 63.200 -0.018 0.000 0.760 69 S HN -0.304 7.909 8.310 -0.015 0.088 0.501 70 L N 7.891 129.099 121.223 -0.024 0.000 2.697 70 L HA -0.175 4.247 4.340 -0.040 -0.107 0.239 70 L C 0.620 177.465 176.870 -0.042 0.000 1.430 70 L CA -0.080 54.741 54.840 -0.032 0.000 1.193 70 L CB -2.148 39.901 42.059 -0.018 0.000 1.516 70 L HN 0.642 8.861 8.230 -0.018 0.000 0.439 71 I N -1.024 119.512 120.570 -0.057 0.000 2.322 71 I HA -0.500 3.647 4.170 -0.039 0.000 0.235 71 I C 0.138 176.228 176.117 -0.046 0.000 0.967 71 I CA 2.739 64.004 61.300 -0.059 0.000 1.260 71 I CB -0.053 37.891 38.000 -0.093 0.000 0.968 71 I HN 0.171 8.277 8.210 -0.060 0.068 0.398 72 M N -8.582 110.972 119.600 -0.077 0.000 2.880 72 M HA 0.286 4.768 4.480 0.002 0.000 0.269 72 M C -2.319 173.962 176.300 -0.031 0.000 1.248 72 M CA -1.457 53.827 55.300 -0.026 0.000 0.821 72 M CB 3.483 36.104 32.600 0.035 0.000 1.650 72 M HN -0.824 7.386 8.290 -0.135 0.000 0.479 73 I N -5.196 115.415 120.570 0.067 0.000 2.362 73 I HA 0.686 5.049 4.170 0.081 -0.145 0.289 73 I C -1.306 174.986 176.117 0.291 0.000 0.994 73 I CA -1.321 60.051 61.300 0.121 0.000 1.158 73 I CB 0.953 39.007 38.000 0.090 0.000 1.315 73 I HN 0.651 8.804 8.210 0.085 0.108 0.451 74 F N 6.494 126.501 119.950 0.094 0.000 2.403 74 F HA 0.760 5.428 4.527 0.049 -0.112 0.326 74 F C -0.827 175.061 175.800 0.147 0.000 1.099 74 F CA -3.762 54.302 58.000 0.107 0.000 1.036 74 F CB 3.413 42.488 39.000 0.124 0.000 1.336 74 F HN 0.868 9.271 8.300 0.313 0.085 0.497 75 E N -1.060 119.325 120.200 0.309 0.000 2.349 75 E HA 0.266 4.737 4.350 0.202 0.000 0.290 75 E C -0.781 175.915 176.600 0.161 0.000 0.901 75 E CA -0.994 55.520 56.400 0.190 0.000 0.800 75 E CB 3.778 33.543 29.700 0.108 0.000 1.303 75 E HN 0.242 8.737 8.360 0.226 0.000 0.397 76 V N 4.637 124.663 119.914 0.187 0.000 2.165 76 V HA -0.208 4.040 4.120 0.212 0.000 0.233 76 V C -0.321 175.816 176.094 0.071 0.000 1.424 76 V CA 0.603 62.995 62.300 0.153 0.000 1.454 76 V CB -2.606 29.288 31.823 0.119 0.000 1.497 76 V HN 0.607 8.907 8.190 0.183 0.000 0.494 77 E N 3.915 124.140 120.200 0.041 0.000 4.501 77 E HA -0.233 4.112 4.350 -0.008 0.000 0.213 77 E C -0.977 175.629 176.600 0.011 0.000 1.388 77 E CA 0.844 57.251 56.400 0.012 0.000 2.220 77 E CB -0.221 29.488 29.700 0.014 0.000 2.029 77 E HN 0.408 8.745 8.360 0.035 0.044 0.523 78 G N -2.616 106.188 108.800 0.006 0.000 2.491 78 G HA2 -0.133 3.832 3.960 0.009 0.000 0.232 78 G HA3 -0.133 3.832 3.960 0.009 0.000 0.232 78 G C -0.911 173.990 174.900 0.001 0.000 1.609 78 G CA -0.466 44.638 45.100 0.007 0.000 0.880 78 G HN 0.094 8.386 8.290 0.004 0.000 0.515 79 A N -0.681 122.140 122.820 0.000 0.000 1.973 79 A HA -0.381 3.937 4.320 -0.003 0.000 0.259 79 A C 1.245 178.827 177.584 -0.004 0.000 1.242 79 A CA 0.441 52.477 52.037 -0.002 0.000 0.825 79 A CB -0.816 18.184 19.000 0.000 0.000 1.049 79 A HN 0.275 8.426 8.150 0.002 0.000 0.339 80 A N 0.000 122.816 122.820 -0.007 0.000 2.254 80 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 80 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 80 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 80 A HN 0.000 8.101 8.150 -0.008 0.044 0.486