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 1rgj_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 4.163 4.170 -0.011 0.000 0.000 1 I C 0.000 176.105 176.117 -0.021 0.000 0.000 1 I CA 0.000 61.295 61.300 -0.009 0.000 0.000 1 I CB 0.000 37.997 38.000 -0.005 0.000 0.000 2 V N 0.154 120.046 119.914 -0.037 0.000 2.555 2 V HA 0.698 4.982 4.120 -0.061 -0.200 0.302 2 V C -1.724 174.316 176.094 -0.090 0.000 1.038 2 V CA -2.116 60.143 62.300 -0.069 0.000 0.887 2 V CB 1.362 33.132 31.823 -0.088 0.000 0.991 2 V HN -0.187 7.982 8.190 -0.034 0.000 0.434 3 c N 6.640 125.172 118.600 -0.113 0.000 2.880 3 c HA 0.461 4.966 4.570 -0.108 0.000 0.320 3 c C -1.259 172.738 174.090 -0.155 0.000 1.176 3 c CA -1.439 54.820 56.329 -0.117 0.000 1.390 3 c CB 2.924 45.386 42.510 -0.080 0.000 1.846 3 c HN 0.329 8.495 8.230 -0.106 0.000 0.478 4 H N 6.027 125.046 119.070 -0.086 0.000 2.964 4 H HA 0.038 4.640 4.556 -0.057 -0.079 0.328 4 H C -0.456 174.798 175.328 -0.123 0.000 1.030 4 H CA 1.541 57.541 56.048 -0.080 0.000 1.445 4 H CB 0.518 30.246 29.762 -0.057 0.000 1.449 4 H HN 0.473 8.784 8.280 0.052 0.000 0.581 5 T N 5.203 119.766 114.554 0.016 0.000 2.841 5 T HA 0.279 4.803 4.350 -0.069 -0.215 0.285 5 T C -0.521 174.188 174.700 0.015 0.000 0.991 5 T CA -0.631 61.460 62.100 -0.016 0.000 0.966 5 T CB 2.069 70.933 68.868 -0.007 0.000 0.962 5 T HN 0.507 8.657 8.240 0.028 0.107 0.438 6 T N 5.779 120.341 114.554 0.014 0.000 3.107 6 T HA 0.035 4.386 4.350 0.002 0.000 0.249 6 T C 0.431 175.148 174.700 0.027 0.000 1.096 6 T CA -1.186 60.922 62.100 0.014 0.000 1.012 6 T CB -0.091 68.783 68.868 0.011 0.000 0.977 6 T HN 0.388 8.549 8.240 0.011 0.086 0.527 7 A N 0.863 123.707 122.820 0.039 0.000 1.915 7 A HA -0.239 4.111 4.320 0.050 0.000 0.220 7 A C 0.676 178.275 177.584 0.024 0.000 1.198 7 A CA 1.972 54.033 52.037 0.041 0.000 0.647 7 A CB -0.310 18.716 19.000 0.044 0.000 0.825 7 A HN 0.291 8.394 8.150 0.042 0.072 0.456 8 T N -4.212 110.352 114.554 0.017 0.000 2.899 8 T HA 0.033 4.389 4.350 0.010 0.000 0.295 8 T C 1.011 175.713 174.700 0.003 0.000 1.033 8 T CA -1.246 60.860 62.100 0.009 0.000 1.084 8 T CB 1.708 70.580 68.868 0.006 0.000 0.979 8 T HN -0.446 7.810 8.240 0.017 -0.006 0.532 9 S N 3.342 119.042 115.700 0.000 0.000 2.389 9 S HA -0.272 4.196 4.470 -0.004 0.000 0.229 9 S C -0.794 173.797 174.600 -0.014 0.000 1.048 9 S CA 2.619 60.816 58.200 -0.006 0.000 1.117 9 S CB -0.695 62.502 63.200 -0.006 0.000 1.020 9 S HN 0.273 8.585 8.310 0.002 0.000 0.430 10 P HA 0.126 4.529 4.420 -0.028 0.000 0.323 10 P C -1.605 175.683 177.300 -0.019 0.000 1.319 10 P CA -0.614 62.474 63.100 -0.019 0.000 0.741 10 P CB 0.411 32.104 31.700 -0.011 0.000 1.545 11 I N -4.199 116.362 120.570 -0.015 0.000 2.693 11 I HA 0.152 4.322 4.170 -0.001 0.000 0.303 11 I C -0.066 176.080 176.117 0.048 0.000 1.025 11 I CA -0.375 60.925 61.300 0.000 0.000 1.086 11 I CB 2.234 40.210 38.000 -0.040 0.000 1.268 11 I HN -0.024 8.178 8.210 -0.014 0.000 0.440 12 S N 1.935 117.699 115.700 0.106 0.000 2.660 12 S HA 0.116 4.680 4.470 0.157 0.000 0.264 12 S C -2.300 172.340 174.600 0.068 0.000 1.131 12 S CA -0.489 57.776 58.200 0.109 0.000 0.846 12 S CB 2.165 65.382 63.200 0.028 0.000 1.151 12 S HN 0.210 8.592 8.310 0.119 0.000 0.486 13 A N -0.403 122.342 122.820 -0.125 0.000 2.429 13 A HA 0.340 4.668 4.320 -0.204 -0.131 0.289 13 A C -2.070 175.406 177.584 -0.181 0.000 1.043 13 A CA -0.334 51.519 52.037 -0.307 0.000 0.722 13 A CB 2.058 20.495 19.000 -0.938 0.000 1.243 13 A HN 0.153 8.246 8.150 -0.096 0.000 0.415 14 V N 1.631 121.473 119.914 -0.119 0.000 3.181 14 V HA 0.360 4.434 4.120 -0.077 0.000 0.314 14 V C -1.309 174.747 176.094 -0.065 0.000 1.173 14 V CA -3.149 59.106 62.300 -0.075 0.000 1.052 14 V CB 4.658 36.456 31.823 -0.041 0.000 1.123 14 V HN 0.001 8.127 8.190 -0.106 0.000 0.454 15 T N 3.717 118.246 114.554 -0.042 0.000 2.727 15 T HA 0.216 4.738 4.350 -0.036 -0.193 0.298 15 T C -0.097 174.595 174.700 -0.013 0.000 0.942 15 T CA 0.164 62.246 62.100 -0.029 0.000 0.997 15 T CB -0.427 68.427 68.868 -0.025 0.000 0.917 15 T HN -0.162 8.057 8.240 -0.036 0.000 0.487 16 c N 7.813 126.410 118.600 -0.005 0.000 2.905 16 c HA -0.224 4.356 4.570 0.017 0.000 0.371 16 c C -1.299 172.796 174.090 0.009 0.000 1.299 16 c CA 0.112 56.449 56.329 0.012 0.000 2.016 16 c CB -1.141 41.386 42.510 0.028 0.000 2.596 16 c HN 0.218 8.443 8.230 -0.009 0.000 0.747 17 P HA 0.256 4.679 4.420 0.005 0.000 0.279 17 P C -1.687 175.617 177.300 0.007 0.000 1.282 17 P CA -1.473 61.632 63.100 0.008 0.000 0.788 17 P CB -0.762 30.944 31.700 0.009 0.000 1.139 18 P HA 0.061 4.483 4.420 0.003 0.000 0.269 18 P C -1.175 176.127 177.300 0.004 0.000 1.461 18 P CA 0.537 63.639 63.100 0.003 0.000 0.809 18 P CB -1.201 30.500 31.700 0.002 0.000 1.503 19 G N -1.430 107.374 108.800 0.007 0.000 3.581 19 G HA2 0.164 4.127 3.960 0.005 0.000 0.248 19 G HA3 0.164 4.127 3.960 0.005 0.000 0.248 19 G C -1.434 173.472 174.900 0.011 0.000 1.037 19 G CA 0.034 45.138 45.100 0.006 0.000 0.902 19 G HN -0.705 7.448 8.290 0.009 0.142 0.512 20 E N -1.456 118.753 120.200 0.016 0.000 2.278 20 E HA 0.232 4.639 4.350 0.024 -0.042 0.272 20 E C -2.380 174.235 176.600 0.024 0.000 0.890 20 E CA -0.717 55.698 56.400 0.026 0.000 0.770 20 E CB 2.552 32.277 29.700 0.041 0.000 1.212 20 E HN -0.547 7.721 8.360 0.014 0.100 0.415 21 N N 1.215 119.930 118.700 0.024 0.000 2.143 21 N HA 0.140 4.998 4.740 0.014 -0.110 0.222 21 N C -0.615 174.910 175.510 0.024 0.000 1.264 21 N CA -0.336 52.725 53.050 0.018 0.000 0.897 21 N CB 1.482 39.977 38.487 0.013 0.000 1.092 21 N HN 0.032 8.428 8.380 0.026 0.000 0.516 22 L N -1.922 119.324 121.223 0.038 0.000 2.492 22 L HA 0.500 4.936 4.340 0.035 -0.074 0.263 22 L C -1.260 175.649 176.870 0.065 0.000 1.062 22 L CA -0.536 54.333 54.840 0.048 0.000 0.817 22 L CB 3.663 45.754 42.059 0.054 0.000 1.441 22 L HN 0.251 8.400 8.230 0.044 0.108 0.493 23 c N -1.802 116.842 118.600 0.073 0.000 2.686 23 c HA 0.376 4.988 4.570 0.070 0.000 0.318 23 c C -1.973 172.183 174.090 0.110 0.000 1.160 23 c CA -1.759 54.605 56.329 0.059 0.000 1.396 23 c CB 1.002 43.513 42.510 0.002 0.000 1.924 23 c HN 0.601 8.847 8.230 0.069 0.025 0.471 24 Y N 5.272 125.586 120.300 0.024 0.000 2.773 24 Y HA 0.306 4.933 4.550 0.019 -0.065 0.323 24 Y C -2.548 173.373 175.900 0.035 0.000 1.183 24 Y CA -2.065 56.049 58.100 0.022 0.000 1.144 24 Y CB 2.953 41.420 38.460 0.012 0.000 1.340 24 Y HN -0.166 8.038 8.280 -0.127 0.000 0.531 25 R N -0.019 120.618 120.500 0.228 0.000 3.207 25 R HA 0.122 4.391 4.340 -0.117 0.000 0.238 25 R C -1.153 175.284 176.300 0.228 0.000 1.724 25 R CA -0.107 56.046 56.100 0.089 0.000 1.079 25 R CB 0.962 31.267 30.300 0.009 0.000 1.503 25 R HN 0.167 8.829 8.270 0.447 -0.124 0.471 26 K N 7.452 128.059 120.400 0.346 0.000 2.323 26 K HA -0.074 4.453 4.320 0.150 -0.117 0.259 26 K C -0.778 175.914 176.600 0.154 0.000 0.993 26 K CA 1.523 57.931 56.287 0.201 0.000 0.866 26 K CB 0.772 33.368 32.500 0.159 0.000 0.997 26 K HN 0.335 8.909 8.250 0.539 0.000 0.524 27 M N -2.594 117.091 119.600 0.142 0.000 2.525 27 M HA 0.124 4.828 4.480 0.233 -0.084 0.286 27 M C -2.654 173.784 176.300 0.229 0.000 1.019 27 M CA 0.409 55.816 55.300 0.177 0.000 0.865 27 M CB 4.213 36.864 32.600 0.086 0.000 1.851 27 M HN -0.142 8.380 8.290 0.084 -0.182 0.544 28 W N -2.119 119.056 121.300 -0.208 0.000 3.736 28 W HA 0.401 4.805 4.660 -0.534 -0.065 0.276 28 W C -2.689 173.577 176.519 -0.422 0.000 1.268 28 W CA -1.428 55.623 57.345 -0.490 0.000 1.216 28 W CB 0.244 29.329 29.460 -0.625 0.000 1.284 28 W HN 0.435 8.741 8.180 0.208 -0.001 0.562 29 c N 4.786 123.008 118.600 -0.630 0.000 2.833 29 c HA -0.225 4.202 4.570 -0.251 -0.007 0.394 29 c C 0.240 173.973 174.090 -0.595 0.000 1.136 29 c CA 0.878 56.995 56.329 -0.352 0.000 1.250 29 c CB -2.676 39.869 42.510 0.057 0.000 1.848 29 c HN 0.623 8.386 8.230 -0.779 0.000 0.572 30 D N 6.167 126.072 120.400 -0.824 0.000 2.261 30 D HA -0.231 3.285 4.640 -1.875 0.000 0.233 30 D C 0.389 176.432 176.300 -0.428 0.000 1.348 30 D CA 0.333 53.772 54.000 -0.935 0.000 0.886 30 D CB 0.381 40.895 40.800 -0.477 0.000 1.227 30 D HN -0.077 7.896 8.370 -0.652 0.006 0.498 31 A N -1.584 121.067 122.820 -0.282 0.000 2.478 31 A HA -0.156 4.132 4.320 -0.052 0.000 0.239 31 A C -1.302 176.381 177.584 0.166 0.000 1.480 31 A CA 1.168 53.179 52.037 -0.043 0.000 1.308 31 A CB -1.557 17.446 19.000 0.006 0.000 0.899 31 A HN 0.502 8.460 8.150 -0.321 0.000 0.600 32 F N -3.436 116.431 119.950 -0.138 0.000 2.541 32 F HA -0.020 4.468 4.527 -0.064 0.000 0.325 32 F C -0.644 175.105 175.800 -0.086 0.000 1.230 32 F CA -0.023 57.923 58.000 -0.089 0.000 0.929 32 F CB 0.145 39.098 39.000 -0.078 0.000 1.545 32 F HN 0.045 8.213 8.300 -0.010 0.126 0.482 33 c N 1.226 119.794 118.600 -0.054 0.000 2.388 33 c HA -0.382 4.247 4.570 -0.046 -0.086 0.299 33 c C 0.426 174.460 174.090 -0.093 0.000 1.390 33 c CA 1.486 57.779 56.329 -0.060 0.000 1.808 33 c CB -1.640 40.849 42.510 -0.034 0.000 1.831 33 c HN -0.212 7.982 8.230 -0.060 0.000 0.548 34 S N -1.055 114.516 115.700 -0.215 0.000 2.368 34 S HA -0.138 4.231 4.470 -0.169 0.000 0.225 34 S C 0.495 174.983 174.600 -0.185 0.000 1.030 34 S CA 2.646 60.689 58.200 -0.262 0.000 0.999 34 S CB 0.212 63.141 63.200 -0.451 0.000 0.844 34 S HN -0.114 7.943 8.310 -0.300 0.074 0.459 35 S N -2.212 113.400 115.700 -0.146 0.000 2.931 35 S HA 0.177 4.664 4.470 0.028 0.000 0.251 35 S C 0.938 175.646 174.600 0.181 0.000 1.078 35 S CA 1.081 59.337 58.200 0.093 0.000 0.835 35 S CB 1.282 64.668 63.200 0.309 0.000 0.798 35 S HN -0.142 7.926 8.310 -0.238 0.100 0.495 36 R N 0.564 121.255 120.500 0.318 0.000 1.909 36 R HA 0.112 4.529 4.340 0.129 0.000 0.181 36 R C 0.411 176.747 176.300 0.061 0.000 1.604 36 R CA 0.174 56.379 56.100 0.174 0.000 1.298 36 R CB 0.121 30.517 30.300 0.160 0.000 0.937 36 R HN 0.190 8.728 8.270 0.578 0.079 0.490 37 G N -1.093 107.713 108.800 0.011 0.000 2.955 37 G HA2 -0.360 3.521 3.960 -0.212 0.000 0.604 37 G HA3 -0.360 3.555 3.960 -0.075 0.000 0.604 37 G C -1.740 173.099 174.900 -0.102 0.000 1.572 37 G CA -0.323 44.715 45.100 -0.103 0.000 1.016 37 G HN -0.149 8.213 8.290 0.048 -0.042 0.569 38 K N -4.988 115.312 120.400 -0.166 0.000 5.393 38 K HA -0.445 3.912 4.320 -0.056 -0.071 0.381 38 K C -1.497 175.115 176.600 0.020 0.000 1.015 38 K CA 0.543 56.791 56.287 -0.065 0.000 1.190 38 K CB -1.965 30.512 32.500 -0.038 0.000 1.752 38 K HN -0.360 7.593 8.250 -0.272 0.134 0.409 39 V N 1.141 121.122 119.914 0.112 0.000 2.372 39 V HA -0.019 4.214 4.120 0.189 0.000 0.261 39 V C -0.379 175.895 176.094 0.300 0.000 1.055 39 V CA -1.476 60.982 62.300 0.263 0.000 0.930 39 V CB -0.428 31.666 31.823 0.453 0.000 1.031 39 V HN 0.193 8.406 8.190 0.133 0.057 0.479 40 V N 9.320 129.391 119.914 0.261 0.000 2.389 40 V HA -0.038 4.392 4.120 0.186 -0.199 0.264 40 V C 0.136 176.362 176.094 0.220 0.000 1.049 40 V CA -0.364 62.076 62.300 0.233 0.000 0.932 40 V CB 0.488 32.451 31.823 0.235 0.000 1.011 40 V HN 0.339 8.722 8.190 0.321 0.000 0.475 41 E N 9.207 129.528 120.200 0.202 0.000 2.364 41 E HA -0.027 4.414 4.350 0.151 0.000 0.270 41 E C -1.233 175.425 176.600 0.097 0.000 1.398 41 E CA -2.048 54.470 56.400 0.197 0.000 1.721 41 E CB -0.538 29.313 29.700 0.252 0.000 1.525 41 E HN 0.280 8.753 8.360 0.221 0.019 0.446 42 L N -0.316 120.894 121.223 -0.022 0.000 2.749 42 L HA -0.458 3.683 4.340 -0.330 0.000 0.313 42 L C 0.067 176.685 176.870 -0.420 0.000 1.251 42 L CA 1.733 56.444 54.840 -0.216 0.000 0.867 42 L CB -0.014 42.022 42.059 -0.039 0.000 1.122 42 L HN -0.607 7.592 8.230 0.069 0.072 0.513 43 G N 1.202 109.488 108.800 -0.856 0.000 2.348 43 G HA2 0.202 4.041 3.960 -0.208 0.000 0.296 43 G HA3 0.202 3.842 3.960 -0.534 0.000 0.296 43 G C -2.333 172.270 174.900 -0.495 0.000 1.258 43 G CA 0.186 44.897 45.100 -0.647 0.000 0.868 43 G HN -0.468 7.297 8.290 -0.875 0.000 0.488 44 c N -3.695 114.961 118.600 0.092 0.000 3.044 44 c HA 0.503 5.128 4.570 0.091 0.000 0.315 44 c C -2.484 171.838 174.090 0.387 0.000 1.320 44 c CA -3.433 53.006 56.329 0.183 0.000 1.582 44 c CB 3.474 46.029 42.510 0.075 0.000 2.039 44 c HN 0.234 8.685 8.230 0.368 0.000 0.466 45 A N -2.111 120.842 122.820 0.221 0.000 2.544 45 A HA 0.280 4.818 4.320 0.093 -0.162 0.291 45 A C -1.763 175.866 177.584 0.075 0.000 1.055 45 A CA -0.356 51.761 52.037 0.134 0.000 0.651 45 A CB 1.845 20.920 19.000 0.125 0.000 1.296 45 A HN 0.159 8.292 8.150 0.151 0.108 0.431 46 A N -1.558 121.285 122.820 0.039 0.000 2.267 46 A HA -0.022 4.395 4.320 0.030 -0.079 0.213 46 A C -1.173 176.424 177.584 0.023 0.000 1.192 46 A CA 1.102 53.155 52.037 0.026 0.000 0.851 46 A CB -0.036 18.972 19.000 0.013 0.000 0.881 46 A HN 0.536 8.699 8.150 0.023 0.000 0.494 47 T N -5.350 109.218 114.554 0.024 0.000 2.669 47 T HA -0.021 4.346 4.350 0.028 0.000 0.283 47 T C -2.242 172.467 174.700 0.014 0.000 1.967 47 T CA -0.870 61.241 62.100 0.019 0.000 0.941 47 T CB 0.560 69.433 68.868 0.008 0.000 2.124 47 T HN -0.599 7.613 8.240 0.026 0.044 0.439 48 c N 0.076 118.681 118.600 0.007 0.000 2.316 48 c HA 0.394 4.956 4.570 -0.014 0.000 0.324 48 c C -0.724 173.358 174.090 -0.015 0.000 1.226 48 c CA -2.402 53.926 56.329 -0.002 0.000 1.450 48 c CB -1.471 41.049 42.510 0.016 0.000 2.123 48 c HN -0.014 8.221 8.230 0.008 0.000 0.454 49 P HA 0.119 4.524 4.420 -0.025 0.000 0.323 49 P C 0.342 177.626 177.300 -0.027 0.000 1.319 49 P CA -1.010 62.070 63.100 -0.034 0.000 0.741 49 P CB 0.606 32.275 31.700 -0.052 0.000 1.545 50 S N -1.085 114.599 115.700 -0.027 0.000 2.380 50 S HA -0.262 4.201 4.470 -0.012 0.000 0.217 50 S C -0.040 174.548 174.600 -0.020 0.000 1.036 50 S CA 2.223 60.411 58.200 -0.019 0.000 1.050 50 S CB -0.166 63.022 63.200 -0.019 0.000 1.016 50 S HN -0.035 8.257 8.310 -0.031 0.000 0.419 51 K N -4.086 116.295 120.400 -0.032 0.000 10.138 51 K HA -0.230 4.056 4.320 -0.058 0.000 1.138 51 K C -1.843 174.745 176.600 -0.020 0.000 2.546 51 K CA 0.340 56.607 56.287 -0.035 0.000 0.904 51 K CB -0.461 32.026 32.500 -0.021 0.000 1.553 51 K HN -0.383 7.844 8.250 -0.040 0.000 0.417 52 K N 0.876 121.263 120.400 -0.020 0.000 2.177 52 K HA 0.311 4.634 4.320 0.006 0.000 0.238 52 K C -1.350 175.281 176.600 0.051 0.000 1.015 52 K CA -1.697 54.594 56.287 0.007 0.000 0.922 52 K CB 0.740 33.233 32.500 -0.012 0.000 1.127 52 K HN -0.362 7.866 8.250 -0.038 0.000 0.469 53 P HA -0.070 4.406 4.420 0.094 0.000 0.221 53 P C -0.677 176.759 177.300 0.225 0.000 1.155 53 P CA 1.612 64.783 63.100 0.118 0.000 0.812 53 P CB 0.385 32.140 31.700 0.092 0.000 0.801 54 Y N -2.688 117.657 120.300 0.075 0.000 2.539 54 Y HA 0.005 4.642 4.550 0.145 0.000 0.284 54 Y C -0.897 175.112 175.900 0.182 0.000 1.134 54 Y CA -0.329 57.863 58.100 0.153 0.000 1.251 54 Y CB 1.088 39.677 38.460 0.215 0.000 1.260 54 Y HN -0.598 7.854 8.280 0.287 0.000 0.528 55 E N -0.139 120.111 120.200 0.083 0.000 2.028 55 E HA 0.327 4.777 4.350 -0.122 -0.174 0.266 55 E C -1.271 175.282 176.600 -0.078 0.000 0.962 55 E CA -1.331 54.984 56.400 -0.142 0.000 0.784 55 E CB -0.572 28.863 29.700 -0.442 0.000 1.114 55 E HN -0.268 8.163 8.360 0.118 0.000 0.414 56 E N 4.822 125.007 120.200 -0.024 0.000 2.227 56 E HA 0.419 4.753 4.350 -0.028 0.000 0.268 56 E C -1.717 174.891 176.600 0.014 0.000 0.907 56 E CA -1.699 54.698 56.400 -0.005 0.000 0.786 56 E CB 4.208 33.925 29.700 0.028 0.000 1.191 56 E HN -0.132 8.230 8.360 0.005 0.000 0.411 57 V N -0.501 119.420 119.914 0.011 0.000 2.448 57 V HA 0.339 4.671 4.120 0.154 -0.120 0.295 57 V C -1.005 175.156 176.094 0.112 0.000 1.025 57 V CA -2.275 60.075 62.300 0.082 0.000 0.859 57 V CB 1.758 33.549 31.823 -0.054 0.000 0.988 57 V HN 0.101 8.281 8.190 -0.016 0.000 0.431 58 T N 6.571 121.226 114.554 0.168 0.000 2.681 58 T HA -0.118 4.282 4.350 0.083 0.000 0.333 58 T C -0.966 173.825 174.700 0.151 0.000 1.049 58 T CA 0.643 62.817 62.100 0.124 0.000 1.002 58 T CB 0.609 69.533 68.868 0.093 0.000 1.161 58 T HN -0.271 7.994 8.240 0.204 0.098 0.519 59 c N -4.951 113.712 118.600 0.105 0.000 3.284 59 c HA 0.398 5.147 4.570 0.146 -0.091 0.338 59 c C -1.493 172.636 174.090 0.065 0.000 1.237 59 c CA -1.705 54.683 56.329 0.099 0.000 1.276 59 c CB 2.390 44.942 42.510 0.071 0.000 1.601 59 c HN -0.263 8.013 8.230 0.076 0.000 0.494 60 c N 1.152 119.787 118.600 0.059 0.000 3.307 60 c HA 0.155 4.745 4.570 0.033 0.000 0.333 60 c C -1.808 172.302 174.090 0.035 0.000 1.291 60 c CA 0.103 56.456 56.329 0.039 0.000 1.273 60 c CB 4.284 46.813 42.510 0.032 0.000 1.580 60 c HN -0.021 8.316 8.230 0.071 -0.065 0.481 61 S N 1.606 117.321 115.700 0.025 0.000 2.525 61 S HA 0.289 4.772 4.470 0.023 0.000 0.242 61 S C -1.871 172.738 174.600 0.015 0.000 1.164 61 S CA 0.120 58.332 58.200 0.020 0.000 1.154 61 S CB -0.615 62.595 63.200 0.017 0.000 0.875 61 S HN 0.471 8.794 8.310 0.022 0.000 0.482 62 T N 0.983 115.545 114.554 0.015 0.000 2.840 62 T HA 0.198 4.552 4.350 0.007 0.000 0.317 62 T C -2.362 172.342 174.700 0.006 0.000 1.401 62 T CA -0.988 61.118 62.100 0.010 0.000 1.028 62 T CB 2.895 71.770 68.868 0.011 0.000 1.317 62 T HN -0.652 7.540 8.240 0.018 0.058 0.495 63 D N 0.888 121.287 120.400 -0.001 0.000 2.372 63 D HA 0.010 4.913 4.640 -0.023 -0.277 0.243 63 D C 0.839 177.140 176.300 0.002 0.000 1.121 63 D CA 0.276 54.268 54.000 -0.014 0.000 0.898 63 D CB 0.707 41.493 40.800 -0.025 0.000 1.202 63 D HN -0.006 8.363 8.370 -0.001 0.000 0.428 64 K N -1.047 119.351 120.400 -0.003 0.000 3.177 64 K HA -0.419 4.003 4.320 0.169 0.000 0.266 64 K C -0.610 176.040 176.600 0.082 0.000 0.937 64 K CA 1.043 57.385 56.287 0.091 0.000 0.702 64 K CB -3.307 29.267 32.500 0.123 0.000 1.365 64 K HN 0.269 8.488 8.250 -0.052 0.000 0.466 65 c N -2.228 116.401 118.600 0.048 0.000 3.038 65 c HA -0.011 4.579 4.570 0.033 0.000 0.279 65 c C -1.443 172.663 174.090 0.027 0.000 1.276 65 c CA -1.278 55.070 56.329 0.033 0.000 1.697 65 c CB 0.885 43.408 42.510 0.022 0.000 2.032 65 c HN -0.152 8.102 8.230 0.033 -0.004 0.636 66 N N -0.575 118.144 118.700 0.031 0.000 2.723 66 N HA 0.390 5.132 4.740 0.004 0.000 0.290 66 N C -2.810 172.706 175.510 0.010 0.000 1.882 66 N CA -2.085 50.967 53.050 0.003 0.000 0.851 66 N CB 0.963 39.426 38.487 -0.039 0.000 1.234 66 N HN -0.468 7.885 8.380 0.054 0.060 0.491 67 P HA 0.084 4.472 4.420 -0.053 0.000 0.289 67 P C -1.441 175.847 177.300 -0.021 0.000 1.299 67 P CA -0.807 62.270 63.100 -0.038 0.000 0.766 67 P CB 1.159 32.811 31.700 -0.080 0.000 1.226 68 H N -1.827 117.162 119.070 -0.134 0.000 2.511 68 H HA 0.052 4.573 4.556 -0.058 0.000 0.346 68 H C 0.192 175.483 175.328 -0.061 0.000 1.128 68 H CA -0.951 55.046 56.048 -0.084 0.000 1.342 68 H CB 1.038 30.746 29.762 -0.089 0.000 1.470 68 H HN 0.140 8.401 8.280 -0.033 0.000 0.546 69 P HA 0.020 4.311 4.420 -0.215 0.000 0.247 69 P C -1.184 175.961 177.300 -0.258 0.000 1.225 69 P CA 1.148 64.019 63.100 -0.382 0.000 0.768 69 P CB 0.169 31.652 31.700 -0.362 0.000 1.020 70 K N -4.321 116.005 120.400 -0.124 0.000 2.614 70 K HA 0.112 4.458 4.320 0.044 0.000 0.190 70 K C -1.809 174.941 176.600 0.251 0.000 1.255 70 K CA -1.098 55.282 56.287 0.155 0.000 1.099 70 K CB -0.256 32.365 32.500 0.202 0.000 1.023 70 K HN -0.407 7.666 8.250 -0.126 0.101 0.576 71 Q N 0.178 120.118 119.800 0.232 0.000 3.252 71 Q HA -0.384 3.983 4.340 0.044 0.000 0.402 71 Q C -0.400 175.608 176.000 0.013 0.000 1.131 71 Q CA 1.732 57.574 55.803 0.064 0.000 1.152 71 Q CB 0.088 28.801 28.738 -0.042 0.000 1.184 71 Q HN -0.644 7.607 8.270 0.191 0.134 0.516 72 R N 3.560 124.041 120.500 -0.031 0.000 4.106 72 R HA 0.087 4.412 4.340 -0.025 0.000 0.252 72 R C -2.792 173.482 176.300 -0.042 0.000 0.977 72 R CA -1.381 54.703 56.100 -0.027 0.000 1.118 72 R CB 0.747 31.044 30.300 -0.006 0.000 1.237 72 R HN 0.222 8.451 8.270 -0.069 0.000 0.587 73 P HA 0.100 4.499 4.420 -0.035 0.000 0.274 73 P C -0.075 177.209 177.300 -0.028 0.000 1.256 73 P CA -0.090 62.993 63.100 -0.028 0.000 0.795 73 P CB 0.480 32.170 31.700 -0.016 0.000 1.038 74 G N 0.000 108.784 108.800 -0.027 0.000 0.000 74 G HA2 0.000 nan 3.960 nan 0.000 0.000 74 G HA3 0.000 3.948 3.960 -0.020 0.000 0.000 74 G CA 0.000 45.085 45.100 -0.025 0.000 0.000 74 G HN 0.000 8.275 8.290 -0.025 0.000 0.000