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 1dwm_1_A DATA FIRST_RESID 1 DATA SEQUENCE SRRcPGKNAW PELVGKSGNM AAATVERENR NVHAIVLKEG SAMTKDFRcD DATA SEQUENCE RVWVIVNDHG VVTSVPHIT 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 S HA 0.000 4.466 4.470 -0.007 0.000 0.000 1 S C 0.000 174.590 174.600 -0.017 0.000 0.000 1 S CA 0.000 58.195 58.200 -0.009 0.000 0.000 1 S CB 0.000 63.202 63.200 0.003 0.000 0.000 2 R N 4.598 125.080 120.500 -0.030 0.000 2.837 2 R HA 0.172 4.489 4.340 -0.037 0.000 0.245 2 R C -1.301 174.979 176.300 -0.034 0.000 1.712 2 R CA 0.394 56.457 56.100 -0.061 0.000 1.539 2 R CB 0.420 30.633 30.300 -0.144 0.000 1.490 2 R HN -0.038 8.217 8.270 -0.024 0.000 0.667 3 R N 0.326 120.837 120.500 0.018 0.000 2.985 3 R HA 0.206 4.561 4.340 0.025 0.000 0.259 3 R C -1.215 175.121 176.300 0.059 0.000 1.815 3 R CA -0.227 55.891 56.100 0.029 0.000 1.278 3 R CB -0.062 30.244 30.300 0.009 0.000 1.403 3 R HN 0.191 8.482 8.270 0.035 0.000 0.534 4 c N 3.316 121.978 118.600 0.102 0.000 2.466 4 c HA 0.391 5.009 4.570 0.081 0.000 0.379 4 c C -1.148 172.982 174.090 0.067 0.000 1.251 4 c CA -2.920 53.469 56.329 0.100 0.000 2.263 4 c CB 0.011 42.609 42.510 0.146 0.000 2.511 4 c HN 0.209 8.519 8.230 0.133 0.000 0.573 5 P HA -0.036 nan 4.420 nan 0.000 0.272 5 P C -0.917 176.416 177.300 0.055 0.000 1.240 5 P CA 0.161 63.287 63.100 0.043 0.000 0.791 5 P CB 0.849 32.572 31.700 0.038 0.000 0.978 6 G N -0.624 108.205 108.800 0.047 0.000 2.785 6 G HA2 -0.247 3.966 3.960 0.123 0.000 0.685 6 G HA3 -0.247 3.753 3.960 0.065 0.000 0.685 6 G C -1.259 173.646 174.900 0.008 0.000 1.480 6 G CA -0.621 44.522 45.100 0.071 0.000 0.915 6 G HN -0.095 8.215 8.290 0.034 0.000 0.576 7 K N 0.521 120.878 120.400 -0.072 0.000 2.485 7 K HA -0.156 3.968 4.320 -0.326 0.000 0.277 7 K C -0.402 175.872 176.600 -0.543 0.000 0.990 7 K CA 0.781 56.804 56.287 -0.439 0.000 0.994 7 K CB 0.499 32.489 32.500 -0.848 0.000 0.906 7 K HN 0.191 8.464 8.250 0.039 0.000 0.488 8 N N 1.362 119.799 118.700 -0.438 0.000 2.282 8 N HA -0.037 4.704 4.740 0.002 0.000 0.185 8 N C -1.873 173.560 175.510 -0.128 0.000 1.099 8 N CA 0.847 53.803 53.050 -0.155 0.000 0.878 8 N CB 1.145 39.636 38.487 0.007 0.000 0.993 8 N HN 0.216 8.361 8.380 -0.393 0.000 0.481 9 A N -2.650 119.887 122.820 -0.473 0.000 2.566 9 A HA 0.217 4.864 4.320 0.320 -0.135 0.297 9 A C -1.771 175.620 177.584 -0.322 0.000 1.059 9 A CA -0.380 51.595 52.037 -0.104 0.000 0.691 9 A CB 2.499 21.486 19.000 -0.022 0.000 1.282 9 A HN -0.620 7.055 8.150 -0.791 0.000 0.401 10 W N 1.274 122.614 121.300 0.067 0.000 1.986 10 W HA 0.528 5.307 4.660 0.030 -0.101 0.287 10 W C -1.597 174.943 176.519 0.034 0.000 0.866 10 W CA -2.251 55.119 57.345 0.041 0.000 2.056 10 W CB 0.043 29.526 29.460 0.037 0.000 2.290 10 W HN 0.396 8.956 8.180 0.633 0.000 0.396 11 P HA -0.332 nan 4.420 nan 0.000 0.217 11 P C 0.642 178.002 177.300 0.100 0.000 1.151 11 P CA 2.795 65.946 63.100 0.085 0.000 0.849 11 P CB -0.374 31.337 31.700 0.019 0.000 0.787 12 E N -3.820 116.447 120.200 0.112 0.000 2.463 12 E HA -0.205 4.188 4.350 0.071 0.000 0.201 12 E C 0.144 176.813 176.600 0.115 0.000 1.045 12 E CA 1.900 58.360 56.400 0.101 0.000 0.872 12 E CB -1.697 28.063 29.700 0.100 0.000 0.797 12 E HN 0.357 8.765 8.360 0.111 0.019 0.538 13 L N -2.128 119.187 121.223 0.152 0.000 2.341 13 L HA -0.000 4.393 4.340 0.089 0.000 0.214 13 L C -0.579 176.342 176.870 0.084 0.000 1.115 13 L CA 0.472 55.381 54.840 0.115 0.000 0.820 13 L CB 0.815 42.950 42.059 0.126 0.000 0.944 13 L HN 0.062 8.209 8.230 0.197 0.201 0.452 14 V N -1.327 118.641 119.914 0.089 0.000 2.452 14 V HA -0.519 3.753 4.120 0.073 -0.108 0.286 14 V C 0.601 176.728 176.094 0.055 0.000 0.995 14 V CA 2.417 64.759 62.300 0.070 0.000 1.116 14 V CB -1.467 30.394 31.823 0.064 0.000 0.954 14 V HN -0.487 7.613 8.190 0.103 0.152 0.473 15 G N 6.264 115.094 108.800 0.050 0.000 2.201 15 G HA2 -0.301 3.684 3.960 0.043 0.000 0.212 15 G HA3 -0.301 3.687 3.960 0.047 0.000 0.212 15 G C -0.913 174.012 174.900 0.042 0.000 0.994 15 G CA -0.439 44.688 45.100 0.046 0.000 0.644 15 G HN 0.725 8.940 8.290 0.051 0.106 0.508 16 K N 1.149 121.571 120.400 0.037 0.000 2.095 16 K HA 0.405 4.740 4.320 0.025 0.000 0.252 16 K C -0.312 176.294 176.600 0.009 0.000 0.977 16 K CA -1.570 54.731 56.287 0.023 0.000 0.900 16 K CB 2.740 35.252 32.500 0.020 0.000 1.060 16 K HN 0.032 8.247 8.250 0.041 0.060 0.449 17 S N 0.460 116.155 115.700 -0.008 0.000 2.552 17 S HA -0.047 4.557 4.470 -0.040 -0.157 0.289 17 S C 2.091 176.670 174.600 -0.034 0.000 1.304 17 S CA 0.304 58.484 58.200 -0.033 0.000 1.063 17 S CB 0.548 63.718 63.200 -0.049 0.000 0.848 17 S HN 0.327 8.634 8.310 -0.005 0.000 0.499 18 G N 3.256 112.033 108.800 -0.038 0.000 2.485 18 G HA2 -0.468 3.472 3.960 -0.034 0.000 0.221 18 G HA3 -0.468 3.476 3.960 -0.026 0.000 0.221 18 G C 0.911 175.782 174.900 -0.049 0.000 1.115 18 G CA 2.171 47.250 45.100 -0.036 0.000 0.751 18 G HN 0.763 9.025 8.290 -0.046 0.000 0.567 19 N N 0.833 119.502 118.700 -0.051 0.000 2.135 19 N HA -0.185 4.523 4.740 -0.054 0.000 0.186 19 N C 1.732 177.206 175.510 -0.060 0.000 1.027 19 N CA 3.159 56.177 53.050 -0.053 0.000 0.849 19 N CB 0.116 38.575 38.487 -0.046 0.000 1.002 19 N HN -0.300 8.020 8.380 -0.052 0.029 0.425 20 M N 0.642 120.211 119.600 -0.052 0.000 2.229 20 M HA -0.304 4.145 4.480 -0.051 0.000 0.264 20 M C 1.298 177.553 176.300 -0.075 0.000 1.063 20 M CA 2.568 57.838 55.300 -0.051 0.000 1.114 20 M CB -0.230 32.352 32.600 -0.031 0.000 1.387 20 M HN -0.069 8.194 8.290 -0.046 0.000 0.420 21 A N -0.558 122.216 122.820 -0.076 0.000 1.832 21 A HA -0.339 3.917 4.320 -0.107 0.000 0.214 21 A C 1.359 178.823 177.584 -0.200 0.000 1.200 21 A CA 3.279 55.249 52.037 -0.110 0.000 0.610 21 A CB -1.029 17.934 19.000 -0.061 0.000 0.842 21 A HN 0.481 8.581 8.150 -0.058 0.015 0.444 22 A N -1.424 121.298 122.820 -0.164 0.000 1.917 22 A HA -0.465 3.699 4.320 -0.261 0.000 0.219 22 A C 1.572 179.025 177.584 -0.220 0.000 1.182 22 A CA 3.145 55.061 52.037 -0.202 0.000 0.633 22 A CB -0.602 18.317 19.000 -0.136 0.000 0.819 22 A HN -0.183 7.899 8.150 -0.113 0.000 0.448 23 A N -2.065 120.661 122.820 -0.157 0.000 1.877 23 A HA -0.364 3.888 4.320 -0.113 0.000 0.216 23 A C 1.923 179.405 177.584 -0.170 0.000 1.186 23 A CA 2.970 54.929 52.037 -0.130 0.000 0.620 23 A CB -0.810 18.140 19.000 -0.083 0.000 0.822 23 A HN 0.089 8.158 8.150 -0.127 0.005 0.443 24 T N 1.421 115.853 114.554 -0.204 0.000 2.720 24 T HA -0.395 3.882 4.350 -0.121 0.000 0.268 24 T C 2.066 176.502 174.700 -0.439 0.000 1.037 24 T CA 5.023 66.984 62.100 -0.232 0.000 1.144 24 T CB -0.462 68.286 68.868 -0.200 0.000 0.864 24 T HN -0.172 7.774 8.240 -0.183 0.184 0.444 25 V N 1.606 121.077 119.914 -0.737 0.000 2.270 25 V HA -0.449 2.533 4.120 -1.896 0.000 0.245 25 V C 1.920 177.738 176.094 -0.461 0.000 1.043 25 V CA 3.513 65.143 62.300 -1.116 0.000 1.014 25 V CB -1.066 30.064 31.823 -1.154 0.000 0.645 25 V HN 0.051 7.785 8.190 -0.606 0.092 0.447 26 E N -0.863 119.160 120.200 -0.295 0.000 2.204 26 E HA -0.287 4.260 4.350 -0.102 -0.258 0.195 26 E C 2.664 179.223 176.600 -0.068 0.000 0.990 26 E CA 2.977 59.298 56.400 -0.133 0.000 0.821 26 E CB -0.334 29.309 29.700 -0.095 0.000 0.750 26 E HN -0.217 7.950 8.360 -0.321 0.000 0.477 27 R N -1.125 119.327 120.500 -0.080 0.000 2.052 27 R HA -0.142 4.191 4.340 -0.012 0.000 0.224 27 R C 2.686 179.004 176.300 0.030 0.000 1.149 27 R CA 2.598 58.684 56.100 -0.023 0.000 0.962 27 R CB 0.238 30.521 30.300 -0.028 0.000 0.856 27 R HN 0.121 8.093 8.270 -0.138 0.215 0.433 28 E N -3.054 117.185 120.200 0.065 0.000 2.153 28 E HA -0.232 4.202 4.350 0.140 0.000 0.194 28 E C 0.796 177.529 176.600 0.221 0.000 0.988 28 E CA 2.107 58.620 56.400 0.187 0.000 0.811 28 E CB 0.495 30.432 29.700 0.394 0.000 0.746 28 E HN 0.071 8.314 8.360 0.002 0.118 0.466 29 N N -1.039 117.788 118.700 0.212 0.000 2.746 29 N HA 0.127 4.977 4.740 0.183 0.000 0.250 29 N C -0.547 175.021 175.510 0.097 0.000 1.146 29 N CA -1.615 51.563 53.050 0.213 0.000 0.828 29 N CB 0.075 38.814 38.487 0.421 0.000 1.158 29 N HN -0.167 8.165 8.380 0.122 0.121 0.519 30 R N 5.554 126.094 120.500 0.067 0.000 2.341 30 R HA -0.203 4.330 4.340 0.022 -0.180 0.213 30 R C 0.700 177.021 176.300 0.034 0.000 1.082 30 R CA 1.784 57.906 56.100 0.036 0.000 1.017 30 R CB -0.372 29.945 30.300 0.029 0.000 0.860 30 R HN 0.442 8.756 8.270 0.074 0.000 0.473 31 N N -2.053 116.677 118.700 0.050 0.000 2.280 31 N HA 0.025 4.780 4.740 0.025 0.000 0.192 31 N C -0.944 174.587 175.510 0.035 0.000 1.109 31 N CA 0.625 53.699 53.050 0.039 0.000 0.855 31 N CB 1.421 39.934 38.487 0.045 0.000 0.974 31 N HN -0.243 8.332 8.380 0.072 -0.152 0.482 32 V N -5.787 114.152 119.914 0.042 0.000 3.126 32 V HA 0.527 4.654 4.120 0.011 0.000 0.314 32 V C -2.670 173.438 176.094 0.022 0.000 1.138 32 V CA -2.752 59.562 62.300 0.022 0.000 1.034 32 V CB 2.770 34.618 31.823 0.042 0.000 1.075 32 V HN -0.354 7.734 8.190 0.047 0.131 0.442 33 H N -0.165 118.831 119.070 -0.123 0.000 2.689 33 H HA 0.267 4.751 4.556 -0.120 0.000 0.346 33 H C -2.497 172.730 175.328 -0.169 0.000 1.037 33 H CA -1.423 54.546 56.048 -0.131 0.000 1.234 33 H CB 2.482 32.179 29.762 -0.109 0.000 1.572 33 H HN -0.257 7.887 8.280 -0.003 0.135 0.524 34 A N 6.109 128.595 122.820 -0.556 0.000 2.312 34 A HA 0.579 4.745 4.320 -0.534 -0.166 0.326 34 A C -1.412 175.858 177.584 -0.524 0.000 1.172 34 A CA -1.749 49.971 52.037 -0.527 0.000 0.821 34 A CB 2.221 21.012 19.000 -0.348 0.000 1.166 34 A HN 0.110 8.335 8.150 -0.327 -0.272 0.493 35 I N 1.950 122.335 120.570 -0.308 0.000 2.569 35 I HA 0.242 4.370 4.170 -0.069 0.000 0.296 35 I C -1.507 174.652 176.117 0.071 0.000 1.028 35 I CA -1.307 59.965 61.300 -0.046 0.000 1.082 35 I CB 3.732 41.849 38.000 0.196 0.000 1.264 35 I HN 0.900 8.964 8.210 -0.244 0.000 0.429 36 V N 4.808 124.748 119.914 0.042 0.000 2.439 36 V HA 0.120 4.379 4.120 0.019 -0.127 0.282 36 V C -0.348 175.749 176.094 0.005 0.000 1.039 36 V CA -0.529 61.782 62.300 0.018 0.000 0.913 36 V CB 0.362 32.180 31.823 -0.008 0.000 0.983 36 V HN 0.179 8.390 8.190 0.036 0.000 0.460 37 L N 3.654 124.864 121.223 -0.022 0.000 2.582 37 L HA 0.541 4.840 4.340 -0.069 0.000 0.257 37 L C -1.910 174.917 176.870 -0.072 0.000 0.974 37 L CA -0.869 53.923 54.840 -0.080 0.000 0.851 37 L CB 3.227 45.172 42.059 -0.191 0.000 1.424 37 L HN 0.548 8.774 8.230 -0.006 0.000 0.412 38 K N -0.337 120.019 120.400 -0.075 0.000 2.090 38 K HA 0.356 4.932 4.320 -0.036 -0.278 0.250 38 K C 0.181 176.741 176.600 -0.066 0.000 1.004 38 K CA -0.973 55.282 56.287 -0.053 0.000 0.919 38 K CB 1.553 34.029 32.500 -0.040 0.000 1.045 38 K HN 0.315 8.515 8.250 -0.082 0.000 0.471 39 E N 2.257 122.434 120.200 -0.039 0.000 2.606 39 E HA -0.304 4.021 4.350 -0.041 0.000 0.248 39 E C 0.856 177.427 176.600 -0.049 0.000 1.005 39 E CA 2.343 58.721 56.400 -0.036 0.000 0.946 39 E CB -0.114 29.579 29.700 -0.011 0.000 0.928 39 E HN -0.053 8.293 8.360 -0.022 0.000 0.494 40 G N 3.953 112.713 108.800 -0.067 0.000 2.176 40 G HA2 -0.382 3.548 3.960 -0.051 0.000 0.232 40 G HA3 -0.382 3.541 3.960 -0.062 0.000 0.232 40 G C -0.314 174.526 174.900 -0.100 0.000 0.986 40 G CA -0.512 44.547 45.100 -0.068 0.000 0.643 40 G HN 0.361 8.605 8.290 -0.076 0.000 0.522 41 S N 1.377 116.991 115.700 -0.143 0.000 2.537 41 S HA -0.104 4.285 4.470 -0.135 0.000 0.286 41 S C 0.593 175.059 174.600 -0.222 0.000 1.299 41 S CA 0.028 58.118 58.200 -0.182 0.000 1.067 41 S CB 0.881 63.940 63.200 -0.236 0.000 0.864 41 S HN -0.358 7.814 8.310 -0.144 0.051 0.494 42 A N 9.130 131.849 122.820 -0.168 0.000 2.897 42 A HA -0.048 4.195 4.320 -0.128 0.000 0.287 42 A C -0.629 176.831 177.584 -0.206 0.000 1.748 42 A CA 0.448 52.398 52.037 -0.146 0.000 1.397 42 A CB -1.280 17.668 19.000 -0.087 0.000 1.049 42 A HN 0.399 8.469 8.150 -0.134 0.000 0.592 43 M N 1.239 120.649 119.600 -0.318 0.000 2.705 43 M HA 0.307 4.596 4.480 -0.319 0.000 0.311 43 M C -0.063 176.186 176.300 -0.085 0.000 1.214 43 M CA -2.220 52.814 55.300 -0.443 0.000 0.920 43 M CB 1.508 33.289 32.600 -1.365 0.000 1.687 43 M HN -0.118 7.967 8.290 -0.309 0.020 0.481 44 T N 1.863 116.568 114.554 0.252 0.000 2.795 44 T HA -0.010 4.447 4.350 0.178 0.000 0.314 44 T C 0.013 174.937 174.700 0.373 0.000 1.069 44 T CA 0.075 62.367 62.100 0.320 0.000 1.071 44 T CB 0.810 69.891 68.868 0.356 0.000 0.988 44 T HN 0.020 8.520 8.240 0.433 0.000 0.543 45 K N -0.214 120.328 120.400 0.236 0.000 2.436 45 K HA 0.087 4.569 4.320 0.271 0.000 0.198 45 K C -0.112 176.593 176.600 0.176 0.000 1.174 45 K CA -0.242 56.171 56.287 0.209 0.000 0.951 45 K CB 0.423 33.003 32.500 0.135 0.000 1.040 45 K HN 0.413 8.769 8.250 0.178 0.000 0.536 46 D N -0.891 119.596 120.400 0.144 0.000 2.319 46 D HA -0.188 4.535 4.640 0.139 0.000 0.235 46 D C -0.837 175.542 176.300 0.132 0.000 1.304 46 D CA 0.176 54.254 54.000 0.129 0.000 0.894 46 D CB 0.270 41.129 40.800 0.097 0.000 1.183 46 D HN -0.583 7.872 8.370 0.141 0.000 0.472 47 F N -0.171 119.779 119.950 -0.001 0.000 2.410 47 F HA 0.040 4.619 4.527 -0.047 -0.080 0.349 47 F C -1.066 174.704 175.800 -0.050 0.000 1.117 47 F CA -0.034 57.949 58.000 -0.027 0.000 1.104 47 F CB 1.613 40.610 39.000 -0.005 0.000 1.122 47 F HN -0.303 8.160 8.300 0.271 0.000 0.483 48 R N 6.757 126.732 120.500 -0.876 0.000 2.518 48 R HA 0.300 4.281 4.340 -0.598 0.000 0.296 48 R C -0.370 175.456 176.300 -0.790 0.000 1.080 48 R CA -0.807 54.867 56.100 -0.710 0.000 0.922 48 R CB 2.516 32.579 30.300 -0.394 0.000 1.184 48 R HN 0.241 7.919 8.270 -0.845 0.085 0.445 49 c N 2.581 120.743 118.600 -0.730 0.000 2.425 49 c HA -0.262 4.057 4.570 -0.418 0.000 0.277 49 c C 0.489 174.454 174.090 -0.210 0.000 1.280 49 c CA 2.144 58.239 56.329 -0.390 0.000 1.744 49 c CB -0.509 41.911 42.510 -0.151 0.000 1.989 49 c HN 0.825 8.648 8.230 -0.679 0.000 0.491 50 D N -4.453 115.838 120.400 -0.182 0.000 2.363 50 D HA -0.197 4.418 4.640 -0.043 0.000 0.226 50 D C -0.754 175.507 176.300 -0.066 0.000 1.020 50 D CA 0.216 54.166 54.000 -0.083 0.000 0.892 50 D CB -0.395 40.370 40.800 -0.060 0.000 0.900 50 D HN 0.073 8.301 8.370 -0.213 0.015 0.531 51 R N -0.558 119.797 120.500 -0.242 0.000 2.480 51 R HA 0.471 4.808 4.340 -0.326 -0.193 0.306 51 R C -2.109 173.862 176.300 -0.549 0.000 0.958 51 R CA -0.858 55.000 56.100 -0.404 0.000 0.861 51 R CB 3.134 33.119 30.300 -0.526 0.000 1.171 51 R HN -0.395 7.476 8.270 -0.321 0.207 0.445 52 V N 4.845 124.421 119.914 -0.565 0.000 2.482 52 V HA 0.301 4.165 4.120 -0.426 0.000 0.295 52 V C -1.666 174.240 176.094 -0.313 0.000 1.026 52 V CA -1.963 60.088 62.300 -0.414 0.000 0.856 52 V CB 2.755 34.429 31.823 -0.248 0.000 1.001 52 V HN 0.471 8.289 8.190 -0.619 0.000 0.424 53 W N 7.126 128.324 121.300 -0.169 0.000 2.266 53 W HA -0.001 4.577 4.660 -0.137 0.000 0.317 53 W C -0.007 176.454 176.519 -0.095 0.000 1.310 53 W CA -0.795 56.470 57.345 -0.133 0.000 1.207 53 W CB 1.109 30.499 29.460 -0.116 0.000 1.199 53 W HN 0.238 8.236 8.180 -0.303 0.000 0.544 54 V N 5.951 125.990 119.914 0.208 0.000 2.220 54 V HA 0.209 4.381 4.120 0.087 0.000 0.265 54 V C -1.227 174.904 176.094 0.062 0.000 1.078 54 V CA -1.602 60.750 62.300 0.087 0.000 0.872 54 V CB -0.333 31.499 31.823 0.014 0.000 1.121 54 V HN 0.734 9.086 8.190 0.270 0.000 0.460 55 I N 8.469 129.081 120.570 0.070 0.000 2.436 55 I HA 0.542 4.999 4.170 -0.013 -0.295 0.289 55 I C -0.161 175.971 176.117 0.024 0.000 1.083 55 I CA 0.071 61.386 61.300 0.025 0.000 1.372 55 I CB 0.003 38.021 38.000 0.029 0.000 1.408 55 I HN -0.071 8.206 8.210 0.110 0.000 0.516 56 V N 3.939 123.856 119.914 0.004 0.000 3.113 56 V HA 0.963 5.307 4.120 0.021 -0.212 0.316 56 V C -0.873 175.226 176.094 0.009 0.000 1.125 56 V CA -4.068 58.237 62.300 0.009 0.000 1.026 56 V CB 3.138 34.959 31.823 -0.005 0.000 1.080 56 V HN 0.671 8.747 8.190 -0.012 0.107 0.444 57 N N 1.432 120.147 118.700 0.025 0.000 2.431 57 N HA 0.009 4.761 4.740 0.020 0.000 0.289 57 N C 0.979 176.511 175.510 0.037 0.000 1.277 57 N CA -1.113 51.957 53.050 0.033 0.000 0.972 57 N CB 0.167 38.685 38.487 0.051 0.000 1.143 57 N HN 0.443 8.797 8.380 0.033 0.046 0.578 58 D N -3.251 117.177 120.400 0.047 0.000 2.265 58 D HA -0.213 4.443 4.640 0.026 0.000 0.208 58 D C 0.132 176.487 176.300 0.091 0.000 0.977 58 D CA 2.868 56.897 54.000 0.050 0.000 0.871 58 D CB -0.229 40.597 40.800 0.043 0.000 0.925 58 D HN 0.285 8.681 8.370 0.042 0.000 0.485 59 H N -2.472 116.595 119.070 -0.004 0.000 2.539 59 H HA -0.017 4.536 4.556 -0.004 0.000 0.269 59 H C 0.558 175.884 175.328 -0.003 0.000 0.980 59 H CA -0.674 55.373 56.048 -0.003 0.000 1.152 59 H CB 0.821 30.582 29.762 -0.001 0.000 1.407 59 H HN -0.514 8.036 8.280 0.174 -0.165 0.564 60 G N -0.231 108.540 108.800 -0.049 0.000 2.160 60 G HA2 -0.456 3.415 3.960 -0.149 0.000 0.244 60 G HA3 -0.456 3.473 3.960 -0.053 0.000 0.244 60 G C -1.616 173.240 174.900 -0.073 0.000 1.022 60 G CA 0.518 45.562 45.100 -0.093 0.000 0.741 60 G HN 0.099 8.237 8.290 0.013 0.160 0.508 61 V N 0.605 120.516 119.914 -0.004 0.000 2.427 61 V HA 0.053 4.176 4.120 0.005 0.000 0.286 61 V C -0.454 175.657 176.094 0.029 0.000 1.034 61 V CA -0.840 61.477 62.300 0.028 0.000 0.893 61 V CB 1.130 33.011 31.823 0.098 0.000 0.982 61 V HN -0.197 8.351 8.190 0.034 -0.337 0.452 62 V N 9.376 129.306 119.914 0.026 0.000 2.409 62 V HA -0.008 4.334 4.120 0.032 -0.202 0.270 62 V C 0.986 177.109 176.094 0.048 0.000 1.019 62 V CA 1.114 63.436 62.300 0.036 0.000 1.066 62 V CB -1.327 30.519 31.823 0.039 0.000 1.021 62 V HN 0.895 8.983 8.190 0.020 0.114 0.476 63 T N 6.779 121.362 114.554 0.048 0.000 3.031 63 T HA -0.004 4.374 4.350 0.047 0.000 0.254 63 T C 0.370 175.106 174.700 0.060 0.000 1.060 63 T CA 1.044 63.173 62.100 0.048 0.000 1.135 63 T CB 0.625 69.516 68.868 0.039 0.000 0.896 63 T HN 0.426 8.692 8.240 0.043 0.000 0.472 64 S N 1.675 117.421 115.700 0.076 0.000 2.651 64 S HA 0.109 4.634 4.470 0.091 0.000 0.291 64 S C -0.720 173.968 174.600 0.146 0.000 1.141 64 S CA -0.824 57.440 58.200 0.107 0.000 1.027 64 S CB 1.745 65.020 63.200 0.124 0.000 1.043 64 S HN -0.683 7.669 8.310 0.070 0.000 0.530 65 V N 3.377 123.392 119.914 0.169 0.000 2.485 65 V HA -0.002 4.222 4.120 0.173 0.000 0.287 65 V C -1.308 175.044 176.094 0.431 0.000 1.022 65 V CA -1.952 60.474 62.300 0.209 0.000 1.067 65 V CB -0.427 31.431 31.823 0.059 0.000 0.967 65 V HN 0.261 8.536 8.190 0.141 0.000 0.479 66 P HA 0.263 nan 4.420 nan 0.000 0.280 66 P C -2.004 175.614 177.300 0.529 0.000 1.386 66 P CA -0.446 62.856 63.100 0.336 0.000 0.899 66 P CB -0.913 30.881 31.700 0.157 0.000 1.098 67 H N 0.144 119.369 119.070 0.259 0.000 2.768 67 H HA 0.268 5.163 4.556 0.473 -0.055 0.371 67 H C -1.323 174.109 175.328 0.175 0.000 1.151 67 H CA -3.067 53.150 56.048 0.283 0.000 1.165 67 H CB 2.201 32.068 29.762 0.174 0.000 1.722 67 H HN -0.380 7.978 8.280 0.131 0.000 0.543 68 I N 3.544 124.239 120.570 0.209 0.000 3.247 68 I HA -0.415 3.836 4.170 -0.114 -0.149 0.309 68 I C -0.514 175.498 176.117 -0.175 0.000 1.246 68 I CA 2.033 63.318 61.300 -0.025 0.000 1.384 68 I CB -1.305 36.719 38.000 0.042 0.000 1.401 68 I HN 0.406 8.724 8.210 0.376 0.117 0.520 69 T N 0.000 114.312 114.554 -0.403 0.000 3.816 69 T HA 0.000 4.231 4.350 -0.198 0.000 0.228 69 T CA 0.000 61.867 62.100 -0.389 0.000 1.349 69 T CB 0.000 68.674 68.868 -0.323 0.000 0.612 69 T HN 0.000 7.849 8.240 -0.489 0.098 0.658