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 1ljz_1_A DATA FIRST_RESID 1 DATA SEQUENCE IVcHTTATSP ISAVTcPPGE NLcYRKMWcD AFcSSRGKVV ELGcAATcPS DATA SEQUENCE KKPYEEVTcc STDKcNPHPK QRPG 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 I HA 0.000 4.155 4.170 -0.026 0.000 0.000 1 I C 0.000 176.099 176.117 -0.030 0.000 0.000 1 I CA 0.000 61.287 61.300 -0.021 0.000 0.000 1 I CB 0.000 37.989 38.000 -0.017 0.000 0.000 2 V N 0.870 120.753 119.914 -0.052 0.000 2.973 2 V HA 0.152 4.341 4.120 -0.050 -0.098 0.314 2 V C -0.804 175.237 176.094 -0.088 0.000 1.066 2 V CA -1.634 60.623 62.300 -0.072 0.000 1.021 2 V CB 1.514 33.273 31.823 -0.106 0.000 1.076 2 V HN -0.041 8.255 8.190 -0.058 -0.140 0.462 3 c N 3.876 122.424 118.600 -0.086 0.000 2.599 3 c HA 0.258 4.882 4.570 -0.091 -0.108 0.354 3 c C -0.829 173.246 174.090 -0.026 0.000 1.092 3 c CA -0.711 55.577 56.329 -0.068 0.000 1.280 3 c CB 0.787 43.281 42.510 -0.027 0.000 1.829 3 c HN -0.069 8.049 8.230 -0.071 0.069 0.454 4 H N 8.764 127.811 119.070 -0.038 0.000 3.392 4 H HA -0.106 4.434 4.556 -0.026 0.000 0.253 4 H C -1.069 174.216 175.328 -0.072 0.000 1.682 4 H CA -0.470 55.555 56.048 -0.037 0.000 1.535 4 H CB -0.811 28.940 29.762 -0.018 0.000 1.823 4 H HN 0.618 9.213 8.280 -0.035 -0.336 0.576 5 T N 3.298 117.879 114.554 0.046 0.000 2.743 5 T HA 0.149 4.475 4.350 -0.107 -0.041 0.293 5 T C -0.209 174.467 174.700 -0.040 0.000 0.945 5 T CA -2.277 59.799 62.100 -0.041 0.000 1.030 5 T CB 0.807 69.654 68.868 -0.035 0.000 0.912 5 T HN -0.268 7.982 8.240 0.064 0.028 0.483 6 T N 7.405 121.904 114.554 -0.092 0.000 3.182 6 T HA 0.051 4.356 4.350 -0.076 0.000 0.274 6 T C -0.724 173.938 174.700 -0.063 0.000 0.997 6 T CA -0.397 61.643 62.100 -0.099 0.000 1.082 6 T CB -0.982 67.774 68.868 -0.187 0.000 1.005 6 T HN 0.021 8.179 8.240 -0.137 0.000 0.688 7 A N 6.703 129.504 122.820 -0.032 0.000 1.853 7 A HA 0.298 4.611 4.320 -0.011 0.000 0.204 7 A C 0.171 177.751 177.584 -0.008 0.000 1.724 7 A CA 0.214 52.243 52.037 -0.012 0.000 1.105 7 A CB 1.485 20.486 19.000 0.002 0.000 1.101 7 A HN -0.206 7.928 8.150 -0.027 0.000 0.495 8 T N -1.210 113.341 114.554 -0.006 0.000 3.753 8 T HA 0.163 4.513 4.350 -0.001 0.000 0.299 8 T C 1.000 175.696 174.700 -0.007 0.000 1.202 8 T CA -0.221 61.878 62.100 -0.003 0.000 0.945 8 T CB 1.094 69.963 68.868 0.002 0.000 2.279 8 T HN -0.388 7.848 8.240 -0.005 0.000 0.509 9 S N -0.127 115.570 115.700 -0.005 0.000 2.335 9 S HA 0.014 4.479 4.470 -0.008 0.000 0.216 9 S C -1.021 173.572 174.600 -0.011 0.000 1.032 9 S CA 1.973 60.169 58.200 -0.007 0.000 1.000 9 S CB -1.215 61.983 63.200 -0.004 0.000 0.928 9 S HN 0.075 8.384 8.310 -0.002 0.000 0.434 10 P HA 0.237 4.648 4.420 -0.015 0.000 0.317 10 P C -1.702 175.589 177.300 -0.015 0.000 1.301 10 P CA -1.353 61.739 63.100 -0.013 0.000 0.799 10 P CB 1.178 32.872 31.700 -0.010 0.000 1.344 11 I N -0.090 120.467 120.570 -0.022 0.000 2.581 11 I HA -0.219 3.933 4.170 -0.030 0.000 0.285 11 I C -0.105 176.019 176.117 0.011 0.000 1.129 11 I CA 0.338 61.622 61.300 -0.027 0.000 1.397 11 I CB -0.481 37.463 38.000 -0.094 0.000 1.399 11 I HN -0.032 8.162 8.210 -0.027 0.000 0.537 12 S N 8.649 124.362 115.700 0.022 0.000 2.410 12 S HA 0.152 4.645 4.470 0.039 0.000 0.304 12 S C -1.324 173.316 174.600 0.066 0.000 1.095 12 S CA -1.133 57.090 58.200 0.037 0.000 1.089 12 S CB 0.759 63.970 63.200 0.018 0.000 0.968 12 S HN -0.069 8.244 8.310 0.004 0.000 0.480 13 A N 7.189 130.064 122.820 0.093 0.000 2.354 13 A HA 0.553 5.114 4.320 0.092 -0.186 0.281 13 A C -0.417 177.182 177.584 0.025 0.000 1.174 13 A CA -0.907 51.178 52.037 0.080 0.000 0.828 13 A CB 0.683 19.735 19.000 0.086 0.000 1.099 13 A HN 0.300 8.503 8.150 0.088 0.000 0.516 14 V N 1.138 121.056 119.914 0.008 0.000 2.656 14 V HA 0.443 4.566 4.120 0.004 0.000 0.307 14 V C -1.256 174.834 176.094 -0.008 0.000 1.051 14 V CA -2.484 59.817 62.300 0.003 0.000 0.893 14 V CB 2.711 34.540 31.823 0.010 0.000 0.999 14 V HN 0.292 8.384 8.190 0.005 0.102 0.426 15 T N 1.838 116.388 114.554 -0.008 0.000 2.728 15 T HA 0.138 4.688 4.350 -0.017 -0.210 0.296 15 T C 0.264 174.963 174.700 -0.001 0.000 0.940 15 T CA -0.519 61.575 62.100 -0.010 0.000 1.013 15 T CB 0.372 69.233 68.868 -0.012 0.000 0.912 15 T HN -0.142 8.096 8.240 -0.004 0.000 0.484 16 c N 9.165 127.766 118.600 0.002 0.000 2.227 16 c HA 0.265 4.842 4.570 0.011 0.000 0.333 16 c C -0.437 173.657 174.090 0.007 0.000 1.145 16 c CA -1.581 54.753 56.329 0.009 0.000 1.643 16 c CB -0.936 41.584 42.510 0.017 0.000 2.185 16 c HN 0.391 8.620 8.230 -0.002 0.000 0.497 17 P HA 0.042 4.464 4.420 0.003 0.000 0.215 17 P C -1.538 175.766 177.300 0.007 0.000 1.157 17 P CA 0.858 63.961 63.100 0.005 0.000 0.859 17 P CB -1.592 30.111 31.700 0.004 0.000 0.786 18 P HA -0.087 4.337 4.420 0.008 0.000 0.282 18 P C 0.342 177.649 177.300 0.010 0.000 1.273 18 P CA -0.200 62.906 63.100 0.009 0.000 0.809 18 P CB 0.213 31.920 31.700 0.011 0.000 1.246 19 G N -2.125 106.681 108.800 0.010 0.000 2.408 19 G HA2 -0.200 3.766 3.960 0.010 0.000 0.217 19 G HA3 -0.200 3.766 3.960 0.010 0.000 0.217 19 G C -0.781 174.128 174.900 0.015 0.000 1.150 19 G CA 0.467 45.573 45.100 0.011 0.000 0.776 19 G HN 0.194 8.489 8.290 0.010 0.000 0.542 20 E N 0.667 120.878 120.200 0.018 0.000 2.104 20 E HA -0.120 4.245 4.350 0.026 0.000 0.278 20 E C -1.183 175.435 176.600 0.030 0.000 1.127 20 E CA 0.420 56.836 56.400 0.026 0.000 0.897 20 E CB -0.941 28.776 29.700 0.029 0.000 1.043 20 E HN -0.116 8.254 8.360 0.017 0.000 0.410 21 N N 2.269 120.989 118.700 0.032 0.000 2.116 21 N HA 0.099 4.857 4.740 0.030 0.000 0.230 21 N C -1.094 174.439 175.510 0.039 0.000 1.326 21 N CA -0.484 52.584 53.050 0.030 0.000 0.867 21 N CB 1.871 40.368 38.487 0.017 0.000 1.174 21 N HN 0.201 8.600 8.380 0.032 0.000 0.506 22 L N 2.783 124.040 121.223 0.057 0.000 2.462 22 L HA -0.061 4.313 4.340 0.055 0.000 0.272 22 L C -2.385 174.552 176.870 0.111 0.000 1.166 22 L CA 0.464 55.349 54.840 0.075 0.000 0.880 22 L CB 1.155 43.261 42.059 0.080 0.000 1.142 22 L HN 0.279 8.542 8.230 0.055 0.000 0.473 23 c N 5.814 124.463 118.600 0.083 0.000 2.246 23 c HA 0.673 5.514 4.570 0.047 -0.242 0.329 23 c C 0.030 174.177 174.090 0.095 0.000 1.221 23 c CA -1.433 54.929 56.329 0.055 0.000 1.697 23 c CB -1.344 41.168 42.510 0.002 0.000 2.312 23 c HN 0.829 8.984 8.230 0.061 0.111 0.509 24 Y N 2.104 122.426 120.300 0.036 0.000 2.387 24 Y HA 0.541 5.251 4.550 0.040 -0.135 0.330 24 Y C -1.429 174.498 175.900 0.045 0.000 1.133 24 Y CA -2.817 55.308 58.100 0.042 0.000 1.152 24 Y CB 2.131 40.619 38.460 0.047 0.000 1.215 24 Y HN 0.029 8.359 8.280 0.084 0.000 0.466 25 R N 3.082 123.648 120.500 0.111 0.000 2.547 25 R HA 0.451 4.867 4.340 -0.101 -0.136 0.280 25 R C -0.690 175.694 176.300 0.139 0.000 1.630 25 R CA -1.167 54.951 56.100 0.030 0.000 1.470 25 R CB 1.277 31.589 30.300 0.019 0.000 1.178 25 R HN -0.020 8.371 8.270 0.203 0.000 0.591 26 K N 2.318 122.868 120.400 0.250 0.000 2.098 26 K HA 0.811 5.488 4.320 0.217 -0.227 0.258 26 K C -1.136 175.555 176.600 0.152 0.000 0.973 26 K CA -1.780 54.667 56.287 0.268 0.000 0.898 26 K CB 2.257 34.997 32.500 0.400 0.000 1.057 26 K HN -0.278 8.159 8.250 0.311 0.000 0.447 27 M N -0.985 118.720 119.600 0.175 0.000 2.465 27 M HA 0.515 5.004 4.480 -0.232 -0.148 0.284 27 M C -2.044 174.405 176.300 0.249 0.000 1.212 27 M CA -0.286 55.029 55.300 0.024 0.000 0.910 27 M CB 4.969 37.548 32.600 -0.035 0.000 1.725 27 M HN 0.178 8.507 8.290 0.236 0.102 0.477 28 W N -2.257 119.107 121.300 0.107 0.000 3.892 28 W HA 0.475 5.274 4.660 0.231 0.000 0.394 28 W C -2.652 173.969 176.519 0.170 0.000 1.293 28 W CA -0.798 56.650 57.345 0.171 0.000 1.172 28 W CB 0.550 30.096 29.460 0.144 0.000 1.623 28 W HN -0.201 7.696 8.180 -0.471 0.000 0.633 29 c N 1.109 120.020 118.600 0.517 0.000 2.273 29 c HA 0.355 5.047 4.570 0.203 0.000 0.328 29 c C -1.103 173.122 174.090 0.225 0.000 1.275 29 c CA -0.999 55.518 56.329 0.313 0.000 1.704 29 c CB -0.647 42.077 42.510 0.357 0.000 2.326 29 c HN -0.094 8.668 8.230 0.887 0.000 0.517 30 D N 8.293 128.729 120.400 0.061 0.000 2.886 30 D HA 0.156 4.871 4.640 0.124 0.000 0.355 30 D C -0.935 175.410 176.300 0.076 0.000 1.274 30 D CA 0.077 54.102 54.000 0.041 0.000 0.836 30 D CB 0.799 41.534 40.800 -0.108 0.000 1.109 30 D HN 0.019 8.419 8.370 0.049 0.000 0.488 31 A N -1.199 121.699 122.820 0.130 0.000 3.595 31 A HA -0.411 3.978 4.320 0.114 0.000 0.236 31 A C -0.660 177.051 177.584 0.213 0.000 1.044 31 A CA 1.980 54.098 52.037 0.135 0.000 1.645 31 A CB -1.858 17.202 19.000 0.099 0.000 0.926 31 A HN -0.220 8.020 8.150 0.151 0.000 0.816 32 F N -0.253 119.714 119.950 0.027 0.000 2.084 32 F HA -0.198 4.476 4.527 0.016 -0.137 0.296 32 F C 1.169 176.994 175.800 0.042 0.000 1.111 32 F CA 2.516 60.531 58.000 0.025 0.000 1.224 32 F CB 0.187 39.198 39.000 0.018 0.000 0.991 32 F HN 0.040 8.408 8.300 0.299 0.111 0.471 33 c N -3.464 115.237 118.600 0.168 0.000 2.419 33 c HA -0.185 4.371 4.570 -0.024 0.000 0.283 33 c C 1.422 175.540 174.090 0.047 0.000 1.373 33 c CA 0.540 56.912 56.329 0.071 0.000 1.781 33 c CB -0.849 41.758 42.510 0.161 0.000 1.886 33 c HN -0.356 8.038 8.230 0.272 0.000 0.520 34 S N 0.901 116.649 115.700 0.080 0.000 2.338 34 S HA 0.076 4.572 4.470 0.043 0.000 0.197 34 S C 0.590 175.215 174.600 0.041 0.000 0.990 34 S CA 1.918 60.154 58.200 0.059 0.000 0.920 34 S CB 0.651 63.895 63.200 0.075 0.000 0.903 34 S HN 0.153 8.467 8.310 0.126 0.071 0.542 35 S N -1.489 114.253 115.700 0.069 0.000 3.552 35 S HA 0.093 4.584 4.470 0.034 0.000 0.251 35 S C 0.083 174.752 174.600 0.115 0.000 1.119 35 S CA 0.659 58.896 58.200 0.063 0.000 0.830 35 S CB 1.458 64.688 63.200 0.049 0.000 0.946 35 S HN 0.309 8.560 8.310 0.095 0.116 0.470 36 R N 2.109 122.689 120.500 0.133 0.000 2.060 36 R HA 0.056 4.475 4.340 0.130 0.000 0.206 36 R C 0.503 176.959 176.300 0.260 0.000 1.226 36 R CA 0.766 56.953 56.100 0.145 0.000 1.002 36 R CB 0.673 31.016 30.300 0.073 0.000 0.791 36 R HN -0.292 8.030 8.270 0.109 0.013 0.489 37 G N -1.995 106.894 108.800 0.149 0.000 2.788 37 G HA2 0.190 4.139 3.960 -0.018 0.000 0.293 37 G HA3 0.190 3.999 3.960 -0.253 0.000 0.293 37 G C -2.710 172.155 174.900 -0.059 0.000 1.392 37 G CA -1.371 43.694 45.100 -0.058 0.000 0.810 37 G HN -0.615 7.729 8.290 0.089 0.000 0.508 38 K N -0.659 119.556 120.400 -0.308 0.000 2.118 38 K HA -0.096 4.232 4.320 0.013 0.000 0.240 38 K C -0.527 175.908 176.600 -0.274 0.000 1.035 38 K CA 0.278 56.470 56.287 -0.159 0.000 0.899 38 K CB 1.285 33.687 32.500 -0.164 0.000 1.085 38 K HN -0.002 7.822 8.250 -0.711 0.000 0.498 39 V N 1.533 121.193 119.914 -0.424 0.000 2.509 39 V HA -0.010 3.835 4.120 -0.576 -0.071 0.284 39 V C -1.122 174.580 176.094 -0.654 0.000 1.047 39 V CA -1.224 60.616 62.300 -0.766 0.000 0.952 39 V CB 0.338 31.042 31.823 -1.866 0.000 0.988 39 V HN 0.741 8.597 8.190 -0.350 0.124 0.469 40 V N 5.022 124.607 119.914 -0.549 0.000 2.524 40 V HA 0.397 4.457 4.120 -0.356 -0.153 0.297 40 V C -1.106 174.761 176.094 -0.379 0.000 1.035 40 V CA -2.012 60.036 62.300 -0.421 0.000 0.867 40 V CB 2.266 33.838 31.823 -0.418 0.000 1.004 40 V HN 0.266 8.145 8.190 -0.518 0.000 0.426 41 E N 7.984 128.028 120.200 -0.261 0.000 2.241 41 E HA 0.703 4.943 4.350 -0.184 0.000 0.263 41 E C -2.060 174.413 176.600 -0.212 0.000 0.882 41 E CA -1.517 54.797 56.400 -0.143 0.000 0.769 41 E CB 3.461 33.201 29.700 0.066 0.000 1.185 41 E HN 0.002 8.234 8.360 -0.213 0.000 0.415 42 L N 5.256 126.292 121.223 -0.313 0.000 2.333 42 L HA 0.977 5.119 4.340 -0.714 -0.231 0.280 42 L C -0.346 176.187 176.870 -0.562 0.000 1.004 42 L CA -1.890 52.654 54.840 -0.494 0.000 0.820 42 L CB 1.694 43.603 42.059 -0.251 0.000 1.247 42 L HN 0.696 8.783 8.230 -0.237 0.000 0.416 43 G N 1.562 109.736 108.800 -1.044 0.000 2.921 43 G HA2 0.310 4.170 3.960 -0.167 0.000 0.291 43 G HA3 0.310 4.222 3.960 -0.079 0.000 0.291 43 G C -3.108 171.733 174.900 -0.098 0.000 1.370 43 G CA -0.940 43.927 45.100 -0.389 0.000 0.847 43 G HN -0.134 7.116 8.290 -1.735 0.000 0.532 44 c N 1.686 120.374 118.600 0.145 0.000 2.386 44 c HA 0.923 5.806 4.570 0.136 -0.231 0.318 44 c C -0.967 173.230 174.090 0.179 0.000 1.128 44 c CA -2.641 53.773 56.329 0.141 0.000 1.438 44 c CB -1.253 41.296 42.510 0.065 0.000 1.987 44 c HN 0.220 8.558 8.230 0.180 0.000 0.426 45 A N 6.331 129.273 122.820 0.204 0.000 2.468 45 A HA 0.178 4.553 4.320 0.091 0.000 0.277 45 A C -2.036 175.590 177.584 0.071 0.000 1.203 45 A CA -1.202 50.903 52.037 0.114 0.000 0.932 45 A CB 2.929 21.965 19.000 0.060 0.000 1.438 45 A HN 1.055 9.269 8.150 0.257 0.090 0.468 46 A N -3.976 118.866 122.820 0.038 0.000 2.127 46 A HA 0.208 4.547 4.320 0.033 0.000 0.204 46 A C -0.550 177.045 177.584 0.018 0.000 1.243 46 A CA 1.207 53.260 52.037 0.027 0.000 0.887 46 A CB 0.593 19.604 19.000 0.017 0.000 0.933 46 A HN 0.269 8.433 8.150 0.023 0.000 0.479 47 T N -3.233 111.324 114.554 0.006 0.000 3.209 47 T HA 0.093 4.446 4.350 0.006 0.000 0.366 47 T C -0.992 173.695 174.700 -0.022 0.000 1.293 47 T CA -1.900 60.197 62.100 -0.003 0.000 1.417 47 T CB -0.100 68.762 68.868 -0.009 0.000 1.013 47 T HN -0.566 7.675 8.240 0.000 0.000 0.572 48 c N 6.143 124.740 118.600 -0.004 0.000 2.662 48 c HA 0.090 4.606 4.570 -0.090 0.000 0.402 48 c C -1.180 172.893 174.090 -0.028 0.000 1.397 48 c CA -1.931 54.385 56.329 -0.022 0.000 1.575 48 c CB -1.224 41.317 42.510 0.052 0.000 2.406 48 c HN 0.030 8.272 8.230 0.020 0.000 0.609 49 P HA 0.041 4.446 4.420 -0.027 0.000 0.275 49 P C -1.216 176.076 177.300 -0.014 0.000 1.227 49 P CA -0.225 62.851 63.100 -0.041 0.000 0.781 49 P CB 1.028 32.689 31.700 -0.064 0.000 0.906 50 S N 3.852 119.553 115.700 0.002 0.000 3.729 50 S HA -0.006 4.483 4.470 0.032 0.000 0.235 50 S C 0.231 174.845 174.600 0.024 0.000 1.367 50 S CA -0.114 58.099 58.200 0.020 0.000 0.907 50 S CB -0.850 62.362 63.200 0.021 0.000 1.471 50 S HN 0.219 8.528 8.310 -0.002 0.000 0.476 51 K N 3.824 124.243 120.400 0.031 0.000 2.502 51 K HA 0.104 4.439 4.320 0.026 0.000 0.244 51 K C -0.742 175.901 176.600 0.071 0.000 1.249 51 K CA -1.119 55.191 56.287 0.038 0.000 1.193 51 K CB -1.391 31.123 32.500 0.025 0.000 1.674 51 K HN -0.403 7.829 8.250 0.032 0.038 0.302 52 K N 2.397 122.835 120.400 0.063 0.000 2.596 52 K HA 0.352 4.971 4.320 0.090 -0.244 0.211 52 K C -0.901 175.745 176.600 0.077 0.000 1.046 52 K CA -2.156 54.174 56.287 0.072 0.000 1.202 52 K CB -1.118 31.412 32.500 0.051 0.000 0.925 52 K HN -0.525 7.692 8.250 0.047 0.061 0.486 53 P HA -0.039 4.428 4.420 0.079 0.000 0.245 53 P C -1.229 176.191 177.300 0.200 0.000 1.212 53 P CA 0.464 63.628 63.100 0.106 0.000 0.774 53 P CB 0.053 31.802 31.700 0.081 0.000 0.999 54 Y N -4.376 115.951 120.300 0.046 0.000 2.782 54 Y HA -0.049 4.537 4.550 0.060 0.000 0.333 54 Y C -1.927 174.035 175.900 0.103 0.000 0.882 54 Y CA 1.029 59.167 58.100 0.064 0.000 0.873 54 Y CB 1.570 40.062 38.460 0.054 0.000 1.386 54 Y HN -0.478 7.835 8.280 0.195 0.084 0.541 55 E N 2.611 123.026 120.200 0.358 0.000 2.174 55 E HA 0.274 4.930 4.350 0.410 -0.060 0.282 55 E C -1.300 175.427 176.600 0.210 0.000 0.992 55 E CA -1.023 55.584 56.400 0.345 0.000 0.803 55 E CB 1.202 31.131 29.700 0.381 0.000 1.090 55 E HN -0.379 8.158 8.360 0.296 0.000 0.396 56 E N 6.280 126.584 120.200 0.174 0.000 2.081 56 E HA -0.003 4.402 4.350 0.093 0.000 0.270 56 E C -1.663 175.020 176.600 0.137 0.000 1.180 56 E CA -0.245 56.225 56.400 0.116 0.000 0.926 56 E CB 0.101 29.848 29.700 0.078 0.000 1.035 56 E HN 0.119 8.593 8.360 0.190 0.000 0.418 57 V N 8.026 128.017 119.914 0.129 0.000 2.357 57 V HA 0.257 4.485 4.120 0.179 0.000 0.284 57 V C -1.110 175.053 176.094 0.114 0.000 1.018 57 V CA -1.380 61.006 62.300 0.143 0.000 0.841 57 V CB 2.173 34.074 31.823 0.129 0.000 0.991 57 V HN -0.256 8.000 8.190 0.110 0.000 0.437 58 T N 8.459 123.089 114.554 0.127 0.000 2.945 58 T HA 0.301 4.700 4.350 0.082 0.000 0.286 58 T C -1.530 173.245 174.700 0.125 0.000 1.025 58 T CA -1.204 60.957 62.100 0.101 0.000 1.039 58 T CB 1.760 70.676 68.868 0.080 0.000 1.068 58 T HN -0.256 7.967 8.240 0.153 0.109 0.497 59 c N 1.855 120.512 118.600 0.094 0.000 2.432 59 c HA 0.374 5.028 4.570 0.140 0.000 0.334 59 c C -0.571 173.561 174.090 0.070 0.000 1.155 59 c CA -0.783 55.606 56.329 0.099 0.000 1.335 59 c CB 0.223 42.781 42.510 0.080 0.000 1.964 59 c HN 0.194 8.468 8.230 0.073 0.000 0.444 60 c N 4.368 123.010 118.600 0.069 0.000 2.551 60 c HA 0.462 5.055 4.570 0.038 0.000 0.332 60 c C -0.857 173.256 174.090 0.039 0.000 1.139 60 c CA -1.331 55.025 56.329 0.044 0.000 1.328 60 c CB 2.897 45.428 42.510 0.035 0.000 1.903 60 c HN 0.877 9.160 8.230 0.089 0.000 0.459 61 S N 4.795 120.512 115.700 0.028 0.000 2.835 61 S HA 0.325 4.811 4.470 0.027 0.000 0.194 61 S C -0.986 173.618 174.600 0.007 0.000 1.364 61 S CA -0.911 57.302 58.200 0.022 0.000 1.167 61 S CB -0.555 62.660 63.200 0.024 0.000 1.223 61 S HN 0.393 8.719 8.310 0.025 0.000 0.512 62 T N -0.650 113.902 114.554 -0.004 0.000 2.916 62 T HA 0.236 4.577 4.350 -0.015 0.000 0.305 62 T C -1.731 172.944 174.700 -0.042 0.000 1.119 62 T CA -1.095 60.994 62.100 -0.018 0.000 1.008 62 T CB 3.182 72.042 68.868 -0.013 0.000 1.129 62 T HN -0.388 7.802 8.240 -0.002 0.048 0.480 63 D N 3.468 123.836 120.400 -0.053 0.000 2.658 63 D HA -0.316 4.469 4.640 -0.094 -0.202 0.230 63 D C 0.456 176.668 176.300 -0.147 0.000 1.118 63 D CA 2.272 56.218 54.000 -0.091 0.000 0.848 63 D CB -0.276 40.479 40.800 -0.075 0.000 1.160 63 D HN 0.186 8.533 8.370 -0.040 0.000 0.497 64 K N -2.487 117.757 120.400 -0.260 0.000 3.078 64 K HA -0.450 3.421 4.320 -0.747 0.000 0.261 64 K C 0.055 176.533 176.600 -0.204 0.000 0.947 64 K CA 1.618 57.596 56.287 -0.516 0.000 0.702 64 K CB -2.541 29.551 32.500 -0.680 0.000 1.318 64 K HN 0.417 8.381 8.250 -0.234 0.146 0.473 65 c N -4.672 113.874 118.600 -0.091 0.000 2.696 65 c HA -0.028 4.540 4.570 -0.004 0.000 0.264 65 c C -0.826 173.283 174.090 0.031 0.000 1.288 65 c CA -1.181 55.140 56.329 -0.013 0.000 1.717 65 c CB -0.643 41.861 42.510 -0.010 0.000 1.893 65 c HN -0.149 8.008 8.230 -0.100 0.013 0.577 66 N N -1.011 117.718 118.700 0.049 0.000 3.025 66 N HA 0.229 4.994 4.740 0.043 0.000 0.315 66 N C -2.472 173.121 175.510 0.137 0.000 1.511 66 N CA -2.966 50.120 53.050 0.060 0.000 1.097 66 N CB -0.700 37.777 38.487 -0.016 0.000 1.395 66 N HN -0.118 8.223 8.380 0.018 0.050 0.511 67 P HA 0.177 4.656 4.420 0.098 0.000 0.290 67 P C -1.968 175.383 177.300 0.085 0.000 1.275 67 P CA -0.482 62.690 63.100 0.119 0.000 0.841 67 P CB 1.827 33.591 31.700 0.105 0.000 1.042 68 H N -0.132 118.888 119.070 -0.083 0.000 2.502 68 H HA 0.384 4.900 4.556 -0.067 0.000 0.338 68 H C -1.026 174.253 175.328 -0.083 0.000 1.155 68 H CA -3.156 52.841 56.048 -0.085 0.000 1.237 68 H CB -0.155 29.540 29.762 -0.113 0.000 1.534 68 H HN -0.506 7.837 8.280 0.104 0.000 0.523 69 P HA -0.306 4.062 4.420 -0.087 0.000 0.216 69 P C -0.053 177.155 177.300 -0.153 0.000 1.153 69 P CA 1.490 64.536 63.100 -0.089 0.000 0.858 69 P CB 0.310 31.982 31.700 -0.046 0.000 0.789 70 K N -2.580 117.733 120.400 -0.146 0.000 2.025 70 K HA -0.183 4.062 4.320 -0.126 0.000 0.207 70 K C -0.021 176.411 176.600 -0.280 0.000 1.049 70 K CA 0.880 57.075 56.287 -0.153 0.000 0.933 70 K CB 0.433 32.913 32.500 -0.034 0.000 0.714 70 K HN 0.255 8.486 8.250 -0.032 0.000 0.438 71 Q N -1.276 118.129 119.800 -0.658 0.000 2.356 71 Q HA 0.104 4.241 4.340 -0.337 0.000 0.270 71 Q C -2.183 173.407 176.000 -0.683 0.000 1.058 71 Q CA -0.436 55.007 55.803 -0.601 0.000 0.802 71 Q CB 3.094 31.585 28.738 -0.411 0.000 1.303 71 Q HN -0.655 6.933 8.270 -1.137 0.000 0.444 72 R N -0.764 119.523 120.500 -0.356 0.000 2.716 72 R HA 0.346 4.497 4.340 -0.315 0.000 0.271 72 R C -2.604 173.600 176.300 -0.159 0.000 1.028 72 R CA -2.364 53.580 56.100 -0.260 0.000 0.883 72 R CB -0.119 30.068 30.300 -0.187 0.000 1.250 72 R HN 0.219 8.330 8.270 -0.265 0.000 0.465 73 P HA -0.084 4.304 4.420 -0.054 0.000 0.248 73 P C -0.122 177.155 177.300 -0.038 0.000 1.254 73 P CA 0.184 63.257 63.100 -0.045 0.000 1.252 73 P CB -1.329 30.390 31.700 0.032 0.000 1.465 74 G N 0.000 108.770 108.800 -0.050 0.000 0.000 74 G HA2 0.000 nan 3.960 nan 0.000 0.000 74 G HA3 0.000 3.931 3.960 -0.048 0.000 0.000 74 G CA 0.000 45.075 45.100 -0.041 0.000 0.000 74 G HN 0.000 8.252 8.290 -0.063 0.000 0.000