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 1haa_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 4.150 4.170 -0.033 0.000 0.000 1 I C 0.000 176.085 176.117 -0.053 0.000 0.000 1 I CA 0.000 61.278 61.300 -0.037 0.000 0.000 1 I CB 0.000 37.976 38.000 -0.040 0.000 0.000 2 V N 0.626 120.493 119.914 -0.078 0.000 2.588 2 V HA 0.748 5.013 4.120 -0.090 -0.199 0.304 2 V C -1.292 174.685 176.094 -0.196 0.000 1.042 2 V CA -2.432 59.802 62.300 -0.110 0.000 0.877 2 V CB 1.713 33.479 31.823 -0.094 0.000 0.996 2 V HN -0.325 7.972 8.190 -0.078 -0.153 0.425 3 c N 5.593 124.063 118.600 -0.216 0.000 2.913 3 c HA 0.445 4.746 4.570 -0.448 0.000 0.322 3 c C -1.013 172.877 174.090 -0.333 0.000 1.292 3 c CA -1.715 54.423 56.329 -0.318 0.000 1.649 3 c CB 4.402 46.792 42.510 -0.199 0.000 2.139 3 c HN 0.505 8.644 8.230 -0.152 0.000 0.475 4 H N 0.028 119.051 119.070 -0.079 0.000 2.502 4 H HA 0.508 5.179 4.556 -0.049 -0.144 0.327 4 H C -0.693 174.569 175.328 -0.110 0.000 1.099 4 H CA -0.452 55.554 56.048 -0.069 0.000 1.323 4 H CB 1.179 30.916 29.762 -0.041 0.000 1.450 4 H HN 0.223 8.637 8.280 -0.319 -0.326 0.502 5 T N 0.643 115.223 114.554 0.044 0.000 2.908 5 T HA 0.312 4.650 4.350 -0.081 -0.037 0.290 5 T C -0.789 173.921 174.700 0.017 0.000 1.034 5 T CA -1.553 60.537 62.100 -0.017 0.000 1.010 5 T CB 2.011 70.866 68.868 -0.022 0.000 1.068 5 T HN 0.990 9.160 8.240 0.085 0.121 0.481 6 T N 3.441 118.007 114.554 0.019 0.000 3.275 6 T HA 0.336 4.705 4.350 0.031 0.000 0.298 6 T C -0.214 174.514 174.700 0.047 0.000 0.988 6 T CA -2.039 60.086 62.100 0.041 0.000 0.936 6 T CB 0.405 69.316 68.868 0.071 0.000 1.159 6 T HN 0.075 8.318 8.240 0.005 0.000 0.519 7 A N 2.188 125.032 122.820 0.040 0.000 1.935 7 A HA -0.057 4.297 4.320 0.056 0.000 0.214 7 A C 0.780 178.383 177.584 0.032 0.000 1.178 7 A CA 1.746 53.809 52.037 0.044 0.000 0.640 7 A CB -0.094 18.933 19.000 0.045 0.000 0.825 7 A HN -0.268 7.900 8.150 0.029 0.000 0.447 8 T N -2.356 112.212 114.554 0.024 0.000 2.750 8 T HA -0.062 4.298 4.350 0.017 0.000 0.351 8 T C 0.590 175.299 174.700 0.015 0.000 1.082 8 T CA -0.452 61.659 62.100 0.017 0.000 1.022 8 T CB 1.037 69.913 68.868 0.013 0.000 1.249 8 T HN -0.884 7.369 8.240 0.022 0.000 0.520 9 S N 0.209 115.915 115.700 0.009 0.000 2.336 9 S HA -0.017 4.457 4.470 0.008 0.000 0.214 9 S C -1.229 173.371 174.600 0.000 0.000 1.032 9 S CA 1.746 59.949 58.200 0.005 0.000 1.001 9 S CB -1.143 62.058 63.200 0.002 0.000 0.953 9 S HN 0.148 8.463 8.310 0.008 0.000 0.430 10 P HA 0.194 4.603 4.420 -0.019 0.000 0.280 10 P C -2.326 174.970 177.300 -0.008 0.000 1.272 10 P CA -0.908 62.185 63.100 -0.012 0.000 0.819 10 P CB 1.385 33.078 31.700 -0.012 0.000 1.122 11 I N -4.305 116.253 120.570 -0.019 0.000 2.365 11 I HA 0.534 4.830 4.170 0.005 -0.123 0.291 11 I C -0.664 175.454 176.117 0.001 0.000 1.004 11 I CA -1.146 60.147 61.300 -0.010 0.000 1.311 11 I CB 0.661 38.641 38.000 -0.032 0.000 1.401 11 I HN -0.099 8.091 8.210 -0.034 0.000 0.491 12 S N 6.755 122.471 115.700 0.028 0.000 2.794 12 S HA 0.389 4.888 4.470 0.048 0.000 0.299 12 S C -2.276 172.385 174.600 0.101 0.000 1.179 12 S CA -1.299 56.931 58.200 0.050 0.000 0.838 12 S CB 2.376 65.594 63.200 0.029 0.000 1.206 12 S HN 0.069 8.397 8.310 0.031 0.000 0.523 13 A N -0.257 122.622 122.820 0.099 0.000 2.398 13 A HA 0.856 5.327 4.320 0.043 -0.125 0.301 13 A C -1.808 175.779 177.584 0.005 0.000 1.041 13 A CA -0.764 51.313 52.037 0.068 0.000 0.711 13 A CB 2.236 21.308 19.000 0.120 0.000 1.240 13 A HN 0.285 8.480 8.150 0.074 0.000 0.420 14 V N 1.826 121.723 119.914 -0.028 0.000 3.184 14 V HA 0.502 4.613 4.120 -0.016 0.000 0.308 14 V C -1.419 174.649 176.094 -0.043 0.000 1.243 14 V CA -3.259 59.025 62.300 -0.026 0.000 1.058 14 V CB 3.905 35.718 31.823 -0.016 0.000 1.183 14 V HN 0.271 8.434 8.190 -0.045 0.000 0.471 15 T N 4.004 118.540 114.554 -0.031 0.000 2.770 15 T HA 0.386 4.918 4.350 -0.044 -0.208 0.297 15 T C -0.588 174.096 174.700 -0.026 0.000 0.997 15 T CA -0.527 61.554 62.100 -0.032 0.000 0.949 15 T CB -0.004 68.850 68.868 -0.022 0.000 0.941 15 T HN 0.025 8.252 8.240 -0.021 0.000 0.457 16 c N 7.307 125.889 118.600 -0.030 0.000 2.596 16 c HA -0.049 4.511 4.570 -0.016 0.000 0.414 16 c C -0.819 173.264 174.090 -0.011 0.000 1.396 16 c CA -2.157 54.160 56.329 -0.019 0.000 1.698 16 c CB -2.218 40.280 42.510 -0.019 0.000 2.572 16 c HN 0.003 8.208 8.230 -0.041 0.000 0.604 17 P HA 0.138 4.556 4.420 -0.004 0.000 0.274 17 P C -1.633 175.665 177.300 -0.002 0.000 1.264 17 P CA -1.706 61.392 63.100 -0.003 0.000 0.795 17 P CB -0.562 31.139 31.700 0.000 0.000 1.064 18 P HA -0.190 4.229 4.420 -0.002 0.000 0.238 18 P C -1.383 175.918 177.300 0.001 0.000 1.679 18 P CA 0.960 64.059 63.100 -0.001 0.000 1.080 18 P CB -1.926 29.773 31.700 -0.001 0.000 1.961 19 G N 1.977 110.778 108.800 0.002 0.000 3.355 19 G HA2 0.062 4.026 3.960 0.006 0.000 0.198 19 G HA3 0.062 4.025 3.960 0.004 0.000 0.198 19 G C -1.292 173.613 174.900 0.007 0.000 1.540 19 G CA 0.810 45.913 45.100 0.005 0.000 0.796 19 G HN 0.447 8.688 8.290 0.001 0.049 0.900 20 E N 0.503 120.708 120.200 0.008 0.000 2.183 20 E HA 0.342 4.701 4.350 0.015 0.000 0.271 20 E C -1.213 175.388 176.600 0.002 0.000 0.919 20 E CA -1.223 55.184 56.400 0.012 0.000 0.781 20 E CB 1.579 31.292 29.700 0.021 0.000 1.140 20 E HN -0.715 7.648 8.360 0.005 0.000 0.402 21 N N 0.798 119.500 118.700 0.003 0.000 2.239 21 N HA 0.200 4.933 4.740 -0.011 0.000 0.208 21 N C -0.270 175.236 175.510 -0.006 0.000 1.200 21 N CA -0.015 53.032 53.050 -0.004 0.000 0.895 21 N CB 2.638 41.123 38.487 -0.003 0.000 1.085 21 N HN 0.007 8.393 8.380 0.010 0.000 0.500 22 L N -2.197 119.030 121.223 0.007 0.000 2.332 22 L HA 0.439 4.851 4.340 0.001 -0.072 0.269 22 L C -1.201 175.679 176.870 0.016 0.000 1.016 22 L CA -0.877 53.971 54.840 0.013 0.000 0.809 22 L CB 2.747 44.822 42.059 0.028 0.000 1.280 22 L HN -0.100 8.139 8.230 0.015 0.000 0.447 23 c N -2.455 116.150 118.600 0.010 0.000 2.505 23 c HA 0.555 5.177 4.570 -0.047 -0.081 0.358 23 c C -1.148 172.987 174.090 0.075 0.000 1.226 23 c CA -1.424 54.894 56.329 -0.019 0.000 1.900 23 c CB 2.250 44.714 42.510 -0.076 0.000 2.306 23 c HN 0.339 8.576 8.230 0.011 0.000 0.512 24 Y N -4.340 115.966 120.300 0.010 0.000 2.544 24 Y HA 0.734 5.502 4.550 0.008 -0.213 0.342 24 Y C -2.556 173.360 175.900 0.027 0.000 1.062 24 Y CA -2.532 55.574 58.100 0.011 0.000 1.023 24 Y CB 3.047 41.506 38.460 -0.002 0.000 1.308 24 Y HN 0.935 9.046 8.280 -0.281 0.000 0.457 25 R N 2.536 123.214 120.500 0.298 0.000 2.507 25 R HA 0.511 5.177 4.340 0.192 -0.211 0.298 25 R C -1.364 175.060 176.300 0.206 0.000 1.087 25 R CA -1.437 54.787 56.100 0.207 0.000 0.917 25 R CB 3.614 33.973 30.300 0.098 0.000 1.173 25 R HN 0.231 8.664 8.270 0.271 0.000 0.472 26 K N 7.244 127.783 120.400 0.232 0.000 2.144 26 K HA 0.649 5.199 4.320 0.061 -0.193 0.270 26 K C -1.191 175.490 176.600 0.134 0.000 1.005 26 K CA -0.451 55.903 56.287 0.111 0.000 0.932 26 K CB 2.183 34.700 32.500 0.028 0.000 1.021 26 K HN -0.088 8.245 8.250 0.311 0.103 0.462 27 M N 4.443 124.124 119.600 0.136 0.000 2.322 27 M HA 0.823 5.821 4.480 0.302 -0.337 0.286 27 M C -2.059 174.473 176.300 0.386 0.000 1.111 27 M CA -0.660 54.784 55.300 0.240 0.000 0.941 27 M CB 4.851 37.532 32.600 0.135 0.000 1.671 27 M HN 0.524 8.857 8.290 0.071 0.000 0.470 28 W N -1.598 119.730 121.300 0.047 0.000 4.199 28 W HA 0.456 5.158 4.660 0.071 0.000 0.288 28 W C -2.458 174.081 176.519 0.033 0.000 1.244 28 W CA -1.993 55.384 57.345 0.053 0.000 1.309 28 W CB -0.308 29.187 29.460 0.059 0.000 1.199 28 W HN 0.047 8.646 8.180 0.550 -0.089 0.485 29 c N 7.730 126.329 118.600 -0.000 0.000 2.531 29 c HA -0.233 4.426 4.570 -0.097 -0.147 0.401 29 c C 0.225 174.107 174.090 -0.346 0.000 1.473 29 c CA 0.527 56.778 56.329 -0.130 0.000 1.472 29 c CB -1.764 40.715 42.510 -0.051 0.000 2.429 29 c HN 0.529 8.824 8.230 0.108 0.000 0.620 30 D N 3.807 123.974 120.400 -0.388 0.000 2.372 30 D HA -0.045 4.187 4.640 -0.680 0.000 0.243 30 D C 0.421 176.600 176.300 -0.201 0.000 1.121 30 D CA -0.811 52.925 54.000 -0.440 0.000 0.898 30 D CB 0.795 41.383 40.800 -0.353 0.000 1.202 30 D HN 0.575 8.634 8.370 -0.268 0.150 0.428 31 A N 0.868 123.568 122.820 -0.200 0.000 3.411 31 A HA -0.281 4.005 4.320 -0.057 0.000 0.264 31 A C -1.218 176.480 177.584 0.190 0.000 2.183 31 A CA 1.795 53.797 52.037 -0.059 0.000 1.619 31 A CB -1.716 17.224 19.000 -0.101 0.000 0.692 31 A HN 0.579 8.555 8.150 -0.291 0.000 0.584 32 F N -2.867 117.009 119.950 -0.122 0.000 2.762 32 F HA -0.042 4.443 4.527 -0.070 0.000 0.318 32 F C 0.132 175.889 175.800 -0.071 0.000 1.249 32 F CA -0.889 57.061 58.000 -0.084 0.000 0.919 32 F CB 0.076 39.031 39.000 -0.074 0.000 1.512 32 F HN 0.255 8.539 8.300 0.087 0.068 0.492 33 c N 1.100 119.713 118.600 0.021 0.000 2.395 33 c HA -0.476 4.090 4.570 -0.007 0.000 0.287 33 c C 1.562 175.620 174.090 -0.054 0.000 1.281 33 c CA 2.526 58.844 56.329 -0.019 0.000 1.818 33 c CB -1.629 40.869 42.510 -0.021 0.000 1.990 33 c HN 0.257 8.500 8.230 0.021 0.000 0.516 34 S N 0.121 115.745 115.700 -0.127 0.000 2.362 34 S HA -0.153 4.250 4.470 -0.111 0.000 0.221 34 S C 0.445 174.928 174.600 -0.194 0.000 1.032 34 S CA 2.451 60.548 58.200 -0.172 0.000 0.973 34 S CB -0.424 62.632 63.200 -0.241 0.000 0.849 34 S HN 0.093 8.258 8.310 -0.149 0.055 0.465 35 S N 0.889 116.401 115.700 -0.313 0.000 2.440 35 S HA 0.133 4.519 4.470 -0.141 0.000 0.194 35 S C 0.965 175.580 174.600 0.025 0.000 0.952 35 S CA 1.185 59.268 58.200 -0.195 0.000 0.898 35 S CB 0.809 63.775 63.200 -0.390 0.000 0.875 35 S HN -0.144 7.801 8.310 -0.477 0.079 0.581 36 R N 0.880 121.509 120.500 0.215 0.000 2.104 36 R HA -0.149 4.273 4.340 0.136 0.000 0.219 36 R C 1.119 177.473 176.300 0.091 0.000 1.150 36 R CA 1.148 57.358 56.100 0.183 0.000 0.900 36 R CB -0.012 30.416 30.300 0.214 0.000 0.804 36 R HN -0.072 8.456 8.270 0.430 0.000 0.448 37 G N -2.891 105.954 108.800 0.075 0.000 2.512 37 G HA2 -0.343 3.625 3.960 0.013 0.000 0.240 37 G HA3 -0.343 3.774 3.960 -0.012 -0.164 0.240 37 G C -0.886 173.997 174.900 -0.028 0.000 1.246 37 G CA -0.574 44.530 45.100 0.007 0.000 0.919 37 G HN 0.073 8.522 8.290 0.135 -0.078 0.577 38 K N 3.092 123.495 120.400 0.004 0.000 2.364 38 K HA -0.366 4.096 4.320 0.046 -0.115 0.265 38 K C -0.280 176.361 176.600 0.068 0.000 1.189 38 K CA 0.623 56.937 56.287 0.045 0.000 1.224 38 K CB -0.979 31.564 32.500 0.071 0.000 0.813 38 K HN 0.023 8.282 8.250 0.015 0.000 0.490 39 V N 5.519 125.474 119.914 0.068 0.000 2.572 39 V HA -0.200 3.988 4.120 0.113 0.000 0.291 39 V C -0.264 176.007 176.094 0.295 0.000 1.039 39 V CA -0.704 61.697 62.300 0.168 0.000 1.055 39 V CB -0.077 31.858 31.823 0.187 0.000 0.969 39 V HN 0.851 8.867 8.190 -0.046 0.146 0.482 40 V N 6.347 126.404 119.914 0.238 0.000 2.370 40 V HA 0.576 5.005 4.120 0.160 -0.214 0.283 40 V C -0.130 176.104 176.094 0.234 0.000 1.023 40 V CA -2.008 60.412 62.300 0.199 0.000 0.857 40 V CB 0.557 32.461 31.823 0.135 0.000 0.985 40 V HN 0.126 8.457 8.190 0.236 0.000 0.443 41 E N 6.931 127.261 120.200 0.217 0.000 2.235 41 E HA 0.404 4.876 4.350 0.204 0.000 0.265 41 E C -1.506 175.203 176.600 0.182 0.000 0.940 41 E CA -1.690 54.845 56.400 0.225 0.000 0.819 41 E CB 3.759 33.617 29.700 0.263 0.000 1.206 41 E HN 0.254 8.734 8.360 0.200 0.000 0.409 42 L N 1.489 122.763 121.223 0.085 0.000 2.455 42 L HA 0.730 5.107 4.340 -0.228 -0.174 0.264 42 L C -1.421 175.151 176.870 -0.496 0.000 0.968 42 L CA -0.998 53.742 54.840 -0.165 0.000 0.827 42 L CB 4.764 46.806 42.059 -0.027 0.000 1.317 42 L HN 0.398 8.701 8.230 0.123 0.000 0.407 43 G N 0.787 108.901 108.800 -1.143 0.000 2.368 43 G HA2 0.080 3.403 3.960 -1.063 0.000 0.293 43 G HA3 0.080 3.782 3.960 -0.431 0.000 0.293 43 G C -3.132 171.253 174.900 -0.858 0.000 1.467 43 G CA 0.405 44.884 45.100 -1.035 0.000 0.804 43 G HN -0.210 7.419 8.290 -1.102 0.000 0.535 44 c N 0.901 119.363 118.600 -0.230 0.000 2.335 44 c HA 0.615 5.215 4.570 -0.083 -0.080 0.363 44 c C -1.508 172.683 174.090 0.169 0.000 1.198 44 c CA -1.664 54.642 56.329 -0.038 0.000 2.279 44 c CB 1.209 43.700 42.510 -0.031 0.000 2.334 44 c HN 0.445 8.602 8.230 -0.122 0.000 0.559 45 A N 2.013 124.914 122.820 0.134 0.000 2.605 45 A HA 0.201 4.591 4.320 0.116 0.000 0.294 45 A C -2.149 175.473 177.584 0.064 0.000 1.062 45 A CA -0.331 51.785 52.037 0.130 0.000 0.682 45 A CB 2.627 21.736 19.000 0.183 0.000 1.278 45 A HN 0.931 9.018 8.150 0.074 0.106 0.410 46 A N -1.084 121.761 122.820 0.041 0.000 1.930 46 A HA -0.106 4.226 4.320 0.020 0.000 0.215 46 A C -0.733 176.862 177.584 0.018 0.000 1.176 46 A CA 2.146 54.197 52.037 0.022 0.000 0.632 46 A CB -0.067 18.941 19.000 0.014 0.000 0.819 46 A HN 0.379 8.554 8.150 0.040 0.000 0.445 47 T N -4.650 109.915 114.554 0.018 0.000 2.778 47 T HA 0.065 4.422 4.350 0.012 0.000 0.293 47 T C -1.786 172.919 174.700 0.010 0.000 1.144 47 T CA -1.820 60.287 62.100 0.010 0.000 1.010 47 T CB 1.627 70.496 68.868 0.001 0.000 1.325 47 T HN -0.866 7.386 8.240 0.019 0.000 0.515 48 c N 2.816 121.418 118.600 0.003 0.000 2.146 48 c HA 0.342 4.911 4.570 -0.001 0.000 0.338 48 c C -1.299 172.778 174.090 -0.021 0.000 1.074 48 c CA -2.814 53.512 56.329 -0.004 0.000 1.527 48 c CB -1.851 40.661 42.510 0.003 0.000 1.915 48 c HN 0.176 8.407 8.230 0.002 0.000 0.453 49 P HA 0.056 4.454 4.420 -0.037 0.000 0.282 49 P C -0.917 176.352 177.300 -0.051 0.000 1.286 49 P CA -0.700 62.371 63.100 -0.048 0.000 0.777 49 P CB 0.479 32.138 31.700 -0.068 0.000 1.184 50 S N 0.337 116.006 115.700 -0.052 0.000 2.680 50 S HA -0.126 4.319 4.470 -0.041 0.000 0.249 50 S C -0.662 173.900 174.600 -0.064 0.000 1.358 50 S CA 1.037 59.208 58.200 -0.050 0.000 0.963 50 S CB 0.691 63.864 63.200 -0.046 0.000 0.984 50 S HN 0.028 8.308 8.310 -0.050 0.000 0.584 51 K N -3.449 116.916 120.400 -0.059 0.000 2.583 51 K HA 0.005 4.272 4.320 -0.087 0.000 0.260 51 K C -1.198 175.367 176.600 -0.057 0.000 0.931 51 K CA -0.452 55.794 56.287 -0.068 0.000 0.849 51 K CB 1.991 34.455 32.500 -0.060 0.000 1.347 51 K HN -0.218 8.001 8.250 -0.050 0.000 0.425 52 K N 4.689 125.054 120.400 -0.058 0.000 2.154 52 K HA 0.260 4.548 4.320 -0.054 0.000 0.264 52 K C -1.317 175.254 176.600 -0.049 0.000 1.008 52 K CA -1.259 55.000 56.287 -0.047 0.000 0.937 52 K CB -0.493 31.996 32.500 -0.018 0.000 1.002 52 K HN -0.016 8.189 8.250 -0.074 0.000 0.469 53 P HA -0.167 4.186 4.420 -0.111 0.000 0.217 53 P C -0.718 176.510 177.300 -0.120 0.000 1.148 53 P CA 1.853 64.847 63.100 -0.176 0.000 0.834 53 P CB 0.380 31.877 31.700 -0.339 0.000 0.783 54 Y N -3.214 117.120 120.300 0.056 0.000 2.254 54 Y HA 0.002 4.631 4.550 0.131 0.000 0.274 54 Y C 0.817 176.786 175.900 0.115 0.000 1.093 54 Y CA -0.187 57.986 58.100 0.122 0.000 1.105 54 Y CB 0.165 38.730 38.460 0.176 0.000 1.041 54 Y HN -0.586 7.647 8.280 -0.021 0.034 0.489 55 E N 0.889 121.204 120.200 0.192 0.000 1.774 55 E HA -0.128 4.108 4.350 -0.190 0.000 0.265 55 E C -1.067 175.461 176.600 -0.119 0.000 1.207 55 E CA 0.279 56.588 56.400 -0.152 0.000 1.054 55 E CB -1.458 27.960 29.700 -0.469 0.000 1.074 55 E HN 0.097 8.599 8.360 0.236 0.000 0.433 56 E N 3.238 123.418 120.200 -0.034 0.000 2.222 56 E HA 0.187 4.504 4.350 -0.056 0.000 0.272 56 E C -2.015 174.560 176.600 -0.042 0.000 0.982 56 E CA -0.958 55.423 56.400 -0.031 0.000 0.842 56 E CB 3.087 32.797 29.700 0.016 0.000 1.144 56 E HN -0.209 8.154 8.360 0.043 0.022 0.397 57 V N -0.827 119.062 119.914 -0.042 0.000 2.569 57 V HA 0.622 4.940 4.120 0.026 -0.181 0.301 57 V C -0.500 175.609 176.094 0.024 0.000 1.044 57 V CA -3.323 58.969 62.300 -0.014 0.000 0.874 57 V CB 1.476 33.238 31.823 -0.102 0.000 1.002 57 V HN 0.096 8.259 8.190 -0.045 0.000 0.424 58 T N 3.323 117.916 114.554 0.065 0.000 2.728 58 T HA 0.235 4.609 4.350 0.039 0.000 0.296 58 T C 0.156 174.909 174.700 0.087 0.000 0.940 58 T CA -1.415 60.721 62.100 0.060 0.000 1.013 58 T CB 0.106 69.005 68.868 0.052 0.000 0.912 58 T HN 0.516 8.709 8.240 0.086 0.099 0.484 59 c N 5.476 124.117 118.600 0.068 0.000 2.341 59 c HA 0.810 5.677 4.570 0.116 -0.226 0.338 59 c C 0.744 174.864 174.090 0.049 0.000 1.257 59 c CA -1.731 54.645 56.329 0.078 0.000 1.883 59 c CB -0.046 42.503 42.510 0.065 0.000 2.334 59 c HN 0.228 8.485 8.230 0.045 0.000 0.524 60 c N 3.166 121.793 118.600 0.044 0.000 2.971 60 c HA 0.533 5.117 4.570 0.024 0.000 0.310 60 c C -0.847 173.252 174.090 0.016 0.000 1.285 60 c CA -2.598 53.746 56.329 0.026 0.000 1.593 60 c CB 2.650 45.174 42.510 0.024 0.000 2.076 60 c HN 0.545 8.807 8.230 0.052 0.000 0.472 61 S N 0.816 116.522 115.700 0.009 0.000 2.460 61 S HA 0.230 4.701 4.470 0.001 0.000 0.211 61 S C -1.126 173.472 174.600 -0.004 0.000 1.312 61 S CA -0.290 57.911 58.200 0.002 0.000 1.256 61 S CB -1.191 62.011 63.200 0.004 0.000 1.086 61 S HN 0.241 8.557 8.310 0.010 0.000 0.507 62 T N 2.484 117.032 114.554 -0.010 0.000 2.821 62 T HA 0.080 4.421 4.350 -0.015 0.000 0.306 62 T C -2.291 172.387 174.700 -0.037 0.000 1.313 62 T CA -0.659 61.432 62.100 -0.016 0.000 1.012 62 T CB 2.755 71.620 68.868 -0.004 0.000 1.298 62 T HN -0.654 7.523 8.240 -0.012 0.056 0.502 63 D N 0.518 120.893 120.400 -0.042 0.000 2.362 63 D HA -0.066 4.678 4.640 -0.107 -0.167 0.242 63 D C 0.834 177.079 176.300 -0.092 0.000 1.132 63 D CA 0.611 54.565 54.000 -0.077 0.000 0.907 63 D CB 1.124 41.891 40.800 -0.055 0.000 1.195 63 D HN -0.021 8.333 8.370 -0.027 0.000 0.429 64 K N -3.774 116.484 120.400 -0.237 0.000 3.139 64 K HA -0.463 3.102 4.320 -1.259 0.000 0.261 64 K C 0.885 177.532 176.600 0.079 0.000 0.895 64 K CA 1.137 57.250 56.287 -0.290 0.000 0.664 64 K CB -3.567 28.991 32.500 0.097 0.000 1.388 64 K HN 0.262 8.327 8.250 -0.307 0.000 0.472 65 c N -6.438 112.156 118.600 -0.009 0.000 2.673 65 c HA 0.032 4.645 4.570 0.072 0.000 0.264 65 c C -0.891 173.257 174.090 0.096 0.000 1.304 65 c CA -0.906 55.454 56.329 0.052 0.000 1.727 65 c CB -0.420 42.098 42.510 0.013 0.000 1.932 65 c HN -0.147 8.003 8.230 -0.107 0.017 0.563 66 N N -1.167 117.622 118.700 0.149 0.000 2.908 66 N HA 0.187 4.988 4.740 0.100 0.000 0.316 66 N C -2.308 173.354 175.510 0.253 0.000 1.619 66 N CA -2.466 50.674 53.050 0.149 0.000 1.045 66 N CB -0.224 38.291 38.487 0.046 0.000 1.357 66 N HN -0.058 8.345 8.380 0.110 0.043 0.501 67 P HA 0.059 4.354 4.420 -0.209 0.000 0.278 67 P C -1.260 176.055 177.300 0.026 0.000 1.258 67 P CA -0.965 62.121 63.100 -0.023 0.000 0.811 67 P CB 1.162 32.812 31.700 -0.085 0.000 1.063 68 H N 0.328 119.354 119.070 -0.075 0.000 3.034 68 H HA -0.059 4.500 4.556 0.004 0.000 0.324 68 H C 0.417 175.740 175.328 -0.008 0.000 1.015 68 H CA 0.122 56.156 56.048 -0.024 0.000 1.429 68 H CB 1.147 30.890 29.762 -0.032 0.000 1.429 68 H HN 0.129 8.437 8.280 0.046 0.000 0.585 69 P HA -0.087 4.295 4.420 -0.063 0.000 0.219 69 P C -0.131 177.154 177.300 -0.024 0.000 1.146 69 P CA 1.534 64.555 63.100 -0.132 0.000 0.808 69 P CB 0.295 31.887 31.700 -0.182 0.000 0.779 70 K N -3.551 116.902 120.400 0.088 0.000 2.646 70 K HA 0.226 4.600 4.320 0.090 0.000 0.206 70 K C -0.647 176.085 176.600 0.219 0.000 1.069 70 K CA -1.599 54.796 56.287 0.180 0.000 1.067 70 K CB 0.259 32.876 32.500 0.195 0.000 0.807 70 K HN -0.625 7.622 8.250 0.059 0.038 0.482 71 Q N 0.179 120.099 119.800 0.200 0.000 2.337 71 Q HA -0.095 4.269 4.340 0.039 0.000 0.270 71 Q C 0.470 176.486 176.000 0.026 0.000 1.002 71 Q CA 0.699 56.551 55.803 0.082 0.000 0.888 71 Q CB 0.765 29.530 28.738 0.046 0.000 1.222 71 Q HN -0.539 7.663 8.270 0.186 0.179 0.400 72 R N 5.541 126.039 120.500 -0.004 0.000 2.449 72 R HA 0.130 4.472 4.340 0.004 0.000 0.296 72 R C -1.639 174.655 176.300 -0.010 0.000 1.047 72 R CA -0.968 55.128 56.100 -0.006 0.000 1.018 72 R CB -0.401 29.890 30.300 -0.015 0.000 0.962 72 R HN 0.249 8.505 8.270 -0.023 0.000 0.428 73 P HA 0.393 4.810 4.420 -0.005 0.000 0.274 73 P C -1.165 176.133 177.300 -0.004 0.000 1.246 73 P CA -0.033 63.065 63.100 -0.003 0.000 0.795 73 P CB 1.267 32.969 31.700 0.003 0.000 1.006 74 G N 0.000 108.799 108.800 -0.002 0.000 0.000 74 G HA2 0.000 nan 3.960 nan 0.000 0.000 74 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 74 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 74 G HN 0.000 8.290 8.290 0.000 0.000 0.000