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 2csy_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGSE EEEIPFRCFI CRQAFQNPVV TKCRHYFCES CALEHFRATP DATA SEQUENCE RCYICDQPTG GIFNPAKELM AKLQKSGPSS G 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 4.302 120.003 115.700 0.003 0.000 2.457 2 S HA 0.433 4.904 4.470 0.003 0.000 0.216 2 S C -1.012 173.590 174.600 0.003 0.000 1.392 2 S CA 0.243 58.445 58.200 0.003 0.000 1.102 2 S CB -0.266 62.936 63.200 0.003 0.000 1.114 2 S HN 0.198 8.510 8.310 0.002 0.000 0.484 3 S N 2.908 118.610 115.700 0.003 0.000 2.543 3 S HA 0.121 4.593 4.470 0.004 0.000 0.271 3 S C -0.940 173.663 174.600 0.004 0.000 1.148 3 S CA 0.105 58.307 58.200 0.004 0.000 0.914 3 S CB 1.367 64.569 63.200 0.003 0.000 1.096 3 S HN -0.070 8.242 8.310 0.003 0.000 0.471 4 G N 2.309 111.112 108.800 0.005 0.000 2.078 4 G HA2 0.157 4.120 3.960 0.006 0.000 0.297 4 G HA3 0.157 4.121 3.960 0.006 0.000 0.297 4 G C -1.308 173.596 174.900 0.007 0.000 1.370 4 G CA 0.176 45.279 45.100 0.006 0.000 1.222 4 G HN -0.077 8.216 8.290 0.005 0.000 0.586 5 S N 1.232 116.936 115.700 0.007 0.000 2.681 5 S HA 0.736 5.211 4.470 0.008 0.000 0.299 5 S C -0.383 174.223 174.600 0.010 0.000 1.113 5 S CA -0.428 57.777 58.200 0.008 0.000 1.013 5 S CB 1.804 65.009 63.200 0.007 0.000 1.076 5 S HN 0.336 8.650 8.310 0.007 0.000 0.534 6 S N -0.071 115.636 115.700 0.012 0.000 2.564 6 S HA 0.758 5.236 4.470 0.014 0.000 0.274 6 S C -1.611 172.999 174.600 0.016 0.000 1.124 6 S CA -0.600 57.609 58.200 0.015 0.000 0.869 6 S CB 1.010 64.220 63.200 0.018 0.000 1.105 6 S HN 0.543 8.860 8.310 0.011 0.000 0.472 7 G N 0.963 109.774 108.800 0.019 0.000 2.606 7 G HA2 0.658 4.630 3.960 0.021 0.000 0.300 7 G HA3 0.658 4.628 3.960 0.017 0.000 0.300 7 G C -1.968 172.946 174.900 0.024 0.000 1.360 7 G CA -0.485 44.627 45.100 0.020 0.000 0.783 7 G HN 0.713 9.015 8.290 0.019 0.000 0.484 8 G N -1.477 107.338 108.800 0.025 0.000 2.650 8 G HA2 0.490 4.466 3.960 0.026 0.000 0.310 8 G HA3 0.490 4.472 3.960 0.037 0.000 0.310 8 G C -0.399 174.516 174.900 0.025 0.000 1.270 8 G CA 0.042 45.159 45.100 0.029 0.000 0.810 8 G HN 0.346 8.649 8.290 0.022 0.000 0.493 9 S N 0.130 115.847 115.700 0.029 0.000 2.356 9 S HA 0.051 4.533 4.470 0.020 0.000 0.219 9 S C 0.090 174.706 174.600 0.025 0.000 1.036 9 S CA 1.526 59.741 58.200 0.025 0.000 0.965 9 S CB 0.292 63.507 63.200 0.026 0.000 0.864 9 S HN 0.359 8.690 8.310 0.035 0.000 0.471 10 E N 0.370 120.589 120.200 0.031 0.000 2.335 10 E HA 0.102 4.466 4.350 0.024 0.000 0.280 10 E C -1.782 174.838 176.600 0.033 0.000 0.918 10 E CA -1.180 55.237 56.400 0.028 0.000 0.765 10 E CB 1.632 31.348 29.700 0.027 0.000 1.218 10 E HN -0.509 7.874 8.360 0.038 0.000 0.425 11 E N 2.716 122.932 120.200 0.026 0.000 2.562 11 E HA -0.233 4.134 4.350 0.029 0.000 0.241 11 E C -0.635 175.981 176.600 0.026 0.000 1.136 11 E CA 0.782 57.197 56.400 0.025 0.000 0.952 11 E CB -0.110 29.602 29.700 0.019 0.000 0.975 11 E HN 0.201 8.574 8.360 0.022 0.000 0.494 12 E N 6.196 126.415 120.200 0.032 0.000 2.675 12 E HA 0.176 4.539 4.350 0.021 0.000 0.236 12 E C -0.241 176.360 176.600 0.002 0.000 1.059 12 E CA -0.505 55.910 56.400 0.026 0.000 0.775 12 E CB 1.071 30.798 29.700 0.045 0.000 1.356 12 E HN 0.132 8.516 8.360 0.039 0.000 0.403 13 E N 3.280 123.476 120.200 -0.007 0.000 2.424 13 E HA 0.026 4.352 4.350 -0.040 0.000 0.237 13 E C -0.905 175.659 176.600 -0.060 0.000 1.381 13 E CA -0.019 56.363 56.400 -0.031 0.000 1.587 13 E CB -1.322 28.370 29.700 -0.012 0.000 1.398 13 E HN 0.352 8.715 8.360 0.005 0.000 0.439 14 I N 1.697 122.205 120.570 -0.104 0.000 2.353 14 I HA 0.218 4.387 4.170 -0.002 0.000 0.293 14 I C -1.092 174.792 176.117 -0.388 0.000 0.992 14 I CA -2.820 58.406 61.300 -0.123 0.000 1.268 14 I CB 0.370 38.322 38.000 -0.079 0.000 1.387 14 I HN -0.638 7.389 8.210 -0.096 0.126 0.478 15 P HA 0.136 4.277 4.420 -0.466 0.000 0.272 15 P C -1.663 175.471 177.300 -0.278 0.000 1.240 15 P CA -0.157 62.794 63.100 -0.248 0.000 0.791 15 P CB 0.886 32.722 31.700 0.227 0.000 0.978 16 F N -2.778 117.294 119.950 0.203 0.000 2.592 16 F HA 0.114 4.748 4.527 0.179 0.000 0.280 16 F C 0.274 176.105 175.800 0.053 0.000 1.083 16 F CA 0.702 58.788 58.000 0.143 0.000 1.365 16 F CB 0.807 39.834 39.000 0.045 0.000 1.100 16 F HN -0.040 8.212 8.300 -0.081 0.000 0.633 17 R N -2.976 117.454 120.500 -0.117 0.000 2.867 17 R HA 0.125 3.929 4.340 -0.892 0.000 0.268 17 R C -1.449 173.995 176.300 -1.427 0.000 1.014 17 R CA -1.733 53.923 56.100 -0.740 0.000 0.946 17 R CB 2.088 32.211 30.300 -0.295 0.000 1.208 17 R HN -0.725 7.551 8.270 0.010 0.000 0.477 18 C N 0.302 118.645 119.300 -1.595 0.000 2.745 18 C HA 0.069 3.827 4.460 -1.169 0.000 0.387 18 C C 0.186 174.915 174.990 -0.435 0.000 1.312 18 C CA 0.891 59.276 59.018 -1.056 0.000 2.204 18 C CB 1.518 28.889 27.740 -0.615 0.000 2.686 18 C HN 0.365 7.851 8.230 -1.241 0.000 0.705 19 F N -0.902 118.936 119.950 -0.185 0.000 2.680 19 F HA 0.264 4.732 4.527 -0.098 0.000 0.290 19 F C 0.959 176.674 175.800 -0.141 0.000 1.114 19 F CA 0.877 58.821 58.000 -0.093 0.000 1.333 19 F CB 0.486 39.501 39.000 0.024 0.000 1.091 19 F HN 0.266 7.696 8.300 -1.449 0.000 0.606 20 I N -0.408 119.806 120.570 -0.593 0.000 2.315 20 I HA -0.453 3.151 4.170 -0.943 0.000 0.248 20 I C 0.551 176.455 176.117 -0.355 0.000 1.117 20 I CA 2.760 63.632 61.300 -0.715 0.000 1.404 20 I CB 0.068 37.540 38.000 -0.881 0.000 1.071 20 I HN -0.511 7.063 8.210 -1.060 0.000 0.419 21 C N -5.624 113.504 119.300 -0.286 0.000 3.403 21 C HA 0.298 4.676 4.460 -0.137 0.000 0.317 21 C C -0.339 174.569 174.990 -0.135 0.000 1.346 21 C CA -1.154 57.759 59.018 -0.175 0.000 1.743 21 C CB 1.983 29.626 27.740 -0.162 0.000 2.308 21 C HN -0.333 7.668 8.230 -0.357 0.015 0.675 22 R N -1.673 118.732 120.500 -0.159 0.000 3.531 22 R HA -0.391 4.099 4.340 -0.123 -0.224 0.280 22 R C -1.498 174.720 176.300 -0.137 0.000 1.130 22 R CA 0.975 57.004 56.100 -0.118 0.000 0.757 22 R CB -3.280 26.989 30.300 -0.051 0.000 1.218 22 R HN 0.417 8.474 8.270 -0.215 0.084 0.454 23 Q N -2.567 117.119 119.800 -0.191 0.000 2.495 23 Q HA 0.246 4.514 4.340 -0.120 0.000 0.283 23 Q C -1.403 174.468 176.000 -0.215 0.000 1.097 23 Q CA -2.292 53.417 55.803 -0.158 0.000 0.836 23 Q CB 2.815 31.484 28.738 -0.115 0.000 1.426 23 Q HN -0.771 7.338 8.270 -0.242 0.016 0.459 24 A N -0.883 121.857 122.820 -0.132 0.000 2.548 24 A HA -0.131 4.113 4.320 -0.126 0.000 0.247 24 A C -0.543 177.002 177.584 -0.065 0.000 1.067 24 A CA 0.566 52.544 52.037 -0.099 0.000 0.757 24 A CB -0.214 18.768 19.000 -0.030 0.000 0.996 24 A HN 0.216 8.311 8.150 -0.093 0.000 0.504 25 F N 3.370 123.304 119.950 -0.027 0.000 2.539 25 F HA -0.277 4.210 4.527 -0.067 0.000 0.393 25 F C 0.320 176.096 175.800 -0.040 0.000 1.032 25 F CA 1.680 59.653 58.000 -0.046 0.000 1.120 25 F CB -0.302 38.669 39.000 -0.048 0.000 1.014 25 F HN 0.350 8.611 8.300 -0.064 0.000 0.546 26 Q N 5.943 125.847 119.800 0.173 0.000 2.431 26 Q HA 0.084 4.467 4.340 0.072 0.000 0.249 26 Q C -0.914 175.125 176.000 0.064 0.000 1.025 26 Q CA -0.898 54.954 55.803 0.082 0.000 0.835 26 Q CB 0.739 29.497 28.738 0.035 0.000 1.207 26 Q HN 0.153 8.531 8.270 0.181 0.000 0.490 27 N N 2.449 121.175 118.700 0.043 0.000 2.746 27 N HA -0.294 4.450 4.740 0.008 0.000 0.250 27 N C -2.510 173.011 175.510 0.019 0.000 1.055 27 N CA 0.155 53.216 53.050 0.019 0.000 0.699 27 N CB -2.062 36.431 38.487 0.010 0.000 0.919 27 N HN 0.428 8.834 8.380 0.044 0.000 0.548 28 P HA 0.062 4.637 4.420 0.039 -0.132 0.271 28 P C -0.811 176.509 177.300 0.032 0.000 1.216 28 P CA -0.497 62.578 63.100 -0.041 0.000 0.776 28 P CB 0.776 32.250 31.700 -0.376 0.000 0.881 29 V N -1.541 118.470 119.914 0.162 0.000 2.604 29 V HA 0.484 4.833 4.120 0.174 -0.125 0.305 29 V C -1.397 174.925 176.094 0.380 0.000 1.043 29 V CA -2.933 59.509 62.300 0.237 0.000 0.888 29 V CB 2.794 34.747 31.823 0.217 0.000 0.995 29 V HN -0.132 8.186 8.190 0.215 0.000 0.429 30 V N 6.294 126.399 119.914 0.317 0.000 2.498 30 V HA 0.883 5.341 4.120 0.135 -0.258 0.279 30 V C -0.387 175.816 176.094 0.181 0.000 1.048 30 V CA -2.610 59.825 62.300 0.224 0.000 0.967 30 V CB 1.760 33.702 31.823 0.198 0.000 0.988 30 V HN 0.839 9.173 8.190 0.251 0.007 0.473 31 T N 5.854 120.501 114.554 0.154 0.000 2.922 31 T HA 0.390 4.752 4.350 0.021 0.000 0.281 31 T C 0.986 175.665 174.700 -0.036 0.000 1.005 31 T CA -2.214 59.927 62.100 0.068 0.000 0.982 31 T CB 1.841 70.779 68.868 0.117 0.000 1.158 31 T HN 0.306 8.623 8.240 0.129 0.000 0.566 32 K N 0.688 121.036 120.400 -0.086 0.000 2.209 32 K HA -0.204 4.068 4.320 -0.081 0.000 0.204 32 K C 0.671 177.196 176.600 -0.124 0.000 1.048 32 K CA 3.006 59.235 56.287 -0.096 0.000 0.940 32 K CB -0.314 32.124 32.500 -0.103 0.000 0.729 32 K HN 0.540 8.717 8.250 -0.121 0.000 0.451 33 C N -5.093 114.117 119.300 -0.150 0.000 2.551 33 C HA 0.310 4.627 4.460 -0.239 0.000 0.284 33 C C 0.164 174.875 174.990 -0.466 0.000 1.329 33 C CA -2.388 56.457 59.018 -0.288 0.000 1.683 33 C CB -1.744 25.819 27.740 -0.296 0.000 1.730 33 C HN -0.138 8.000 8.230 -0.102 0.031 0.591 34 R N -0.938 119.396 120.500 -0.277 0.000 3.336 34 R HA -0.408 3.788 4.340 -0.240 0.000 0.260 34 R C -1.599 174.486 176.300 -0.359 0.000 1.032 34 R CA 0.904 56.834 56.100 -0.284 0.000 0.693 34 R CB -3.114 27.064 30.300 -0.202 0.000 1.134 34 R HN -0.145 7.802 8.270 -0.182 0.214 0.433 35 H N -3.934 114.924 119.070 -0.353 0.000 2.797 35 H HA 0.311 4.442 4.556 -0.708 0.000 0.372 35 H C -1.800 173.096 175.328 -0.720 0.000 1.168 35 H CA -2.946 52.795 56.048 -0.511 0.000 1.163 35 H CB 4.190 33.946 29.762 -0.010 0.000 1.778 35 H HN -0.938 7.276 8.280 -0.112 0.000 0.551 36 Y N -2.833 117.200 120.300 -0.446 0.000 2.485 36 Y HA 0.798 5.607 4.550 -0.047 -0.288 0.345 36 Y C -0.691 174.684 175.900 -0.875 0.000 0.998 36 Y CA -2.653 55.168 58.100 -0.464 0.000 1.059 36 Y CB 3.770 41.883 38.460 -0.579 0.000 1.234 36 Y HN 0.209 8.129 8.280 -0.599 0.000 0.461 37 F N -3.572 116.492 119.950 0.189 0.000 2.628 37 F HA 0.295 4.839 4.527 0.028 0.000 0.309 37 F C -0.544 175.266 175.800 0.018 0.000 1.108 37 F CA -2.232 55.809 58.000 0.068 0.000 0.971 37 F CB 3.606 42.638 39.000 0.052 0.000 1.279 37 F HN -0.313 8.293 8.300 0.379 -0.078 0.441 38 C N 3.448 122.852 119.300 0.174 0.000 2.523 38 C HA -0.129 4.520 4.460 0.126 -0.114 0.406 38 C C 1.825 176.827 174.990 0.020 0.000 1.449 38 C CA 0.860 59.933 59.018 0.093 0.000 1.588 38 C CB -1.440 26.316 27.740 0.027 0.000 2.514 38 C HN 1.167 9.468 8.230 0.119 0.000 0.606 39 E N 6.534 126.732 120.200 -0.003 0.000 2.236 39 E HA -0.528 3.752 4.350 -0.116 0.000 0.205 39 E C 1.341 177.886 176.600 -0.091 0.000 1.028 39 E CA 3.750 60.109 56.400 -0.067 0.000 0.827 39 E CB -0.090 29.586 29.700 -0.041 0.000 0.735 39 E HN 0.203 8.472 8.360 0.021 0.104 0.470 40 S N -0.788 114.882 115.700 -0.051 0.000 2.388 40 S HA -0.100 4.343 4.470 -0.046 0.000 0.223 40 S C 1.913 176.485 174.600 -0.047 0.000 1.034 40 S CA 3.829 62.002 58.200 -0.045 0.000 0.963 40 S CB -0.283 62.899 63.200 -0.031 0.000 0.827 40 S HN 0.345 8.600 8.310 -0.030 0.037 0.481 41 C N 2.973 122.242 119.300 -0.051 0.000 2.429 41 C HA -0.213 4.216 4.460 -0.051 0.000 0.277 41 C C 1.929 176.905 174.990 -0.024 0.000 1.262 41 C CA 3.696 62.680 59.018 -0.056 0.000 1.733 41 C CB -1.850 25.822 27.740 -0.113 0.000 2.010 41 C HN -0.538 7.580 8.230 -0.045 0.085 0.483 42 A N -0.093 122.672 122.820 -0.092 0.000 1.902 42 A HA -0.373 3.860 4.320 -0.145 0.000 0.217 42 A C 1.826 179.275 177.584 -0.225 0.000 1.181 42 A CA 3.584 55.461 52.037 -0.267 0.000 0.623 42 A CB -0.841 17.760 19.000 -0.665 0.000 0.818 42 A HN 0.628 8.623 8.150 -0.080 0.108 0.443 43 L N -2.342 118.762 121.223 -0.199 0.000 2.023 43 L HA -0.409 3.940 4.340 0.015 0.000 0.205 43 L C 2.269 179.205 176.870 0.111 0.000 1.073 43 L CA 2.767 57.591 54.840 -0.026 0.000 0.745 43 L CB -0.296 41.734 42.059 -0.048 0.000 0.900 43 L HN -0.809 7.294 8.230 -0.212 0.000 0.435 44 E N -0.956 119.280 120.200 0.061 0.000 2.038 44 E HA -0.418 3.965 4.350 0.055 0.000 0.195 44 E C 2.198 178.874 176.600 0.126 0.000 1.000 44 E CA 2.924 59.368 56.400 0.073 0.000 0.803 44 E CB -0.350 29.377 29.700 0.046 0.000 0.750 44 E HN 0.285 8.545 8.360 0.016 0.109 0.448 45 H N -0.064 119.036 119.070 0.049 0.000 2.319 45 H HA -0.269 4.333 4.556 0.076 0.000 0.299 45 H C 2.016 177.426 175.328 0.137 0.000 1.092 45 H CA 3.338 59.440 56.048 0.090 0.000 1.302 45 H CB 0.065 29.889 29.762 0.104 0.000 1.373 45 H HN 0.052 8.345 8.280 0.208 0.112 0.497 46 F N 0.691 120.673 119.950 0.053 0.000 2.120 46 F HA -0.238 4.497 4.527 0.018 -0.197 0.300 46 F C 1.999 177.791 175.800 -0.012 0.000 1.095 46 F CA 2.955 60.978 58.000 0.040 0.000 1.249 46 F CB -0.241 38.850 39.000 0.152 0.000 0.995 46 F HN -0.319 8.198 8.300 0.362 0.000 0.480 47 R N -1.441 118.923 120.500 -0.227 0.000 2.097 47 R HA -0.452 3.570 4.340 -0.529 0.000 0.236 47 R C 1.909 178.037 176.300 -0.286 0.000 1.135 47 R CA 2.786 58.693 56.100 -0.322 0.000 0.934 47 R CB -0.301 29.932 30.300 -0.112 0.000 0.846 47 R HN -0.422 7.773 8.270 0.031 0.094 0.431 48 A N -2.208 120.505 122.820 -0.179 0.000 1.841 48 A HA -0.050 4.196 4.320 -0.124 0.000 0.214 48 A C 0.619 178.083 177.584 -0.200 0.000 1.195 48 A CA 1.775 53.722 52.037 -0.150 0.000 0.611 48 A CB 0.589 19.541 19.000 -0.079 0.000 0.835 48 A HN -0.591 7.486 8.150 -0.121 0.000 0.443 49 T N -2.326 112.055 114.554 -0.290 0.000 2.809 49 T HA 0.436 4.683 4.350 -0.173 0.000 0.284 49 T C -1.878 172.717 174.700 -0.174 0.000 0.992 49 T CA -3.152 58.796 62.100 -0.253 0.000 0.957 49 T CB 1.359 70.042 68.868 -0.309 0.000 0.942 49 T HN -0.163 7.857 8.240 -0.366 0.000 0.439 50 P HA 0.055 4.614 4.420 0.231 0.000 0.239 50 P C -0.862 176.538 177.300 0.166 0.000 1.184 50 P CA 0.526 63.684 63.100 0.096 0.000 0.760 50 P CB 0.506 32.230 31.700 0.041 0.000 0.884 51 R N -3.313 117.232 120.500 0.075 0.000 2.705 51 R HA 0.536 5.100 4.340 0.077 -0.177 0.246 51 R C -0.397 175.995 176.300 0.152 0.000 1.142 51 R CA -1.559 54.594 56.100 0.088 0.000 1.114 51 R CB 2.172 32.510 30.300 0.063 0.000 1.256 51 R HN -0.744 7.440 8.270 0.007 0.090 0.536 52 C N -0.932 118.472 119.300 0.172 0.000 2.563 52 C HA 0.026 4.612 4.460 0.209 0.000 0.358 52 C C 0.757 176.017 174.990 0.450 0.000 1.336 52 C CA 0.110 59.288 59.018 0.266 0.000 2.454 52 C CB 1.060 28.965 27.740 0.275 0.000 2.448 52 C HN -0.044 8.289 8.230 0.128 -0.026 0.670 53 Y N 1.464 122.012 120.300 0.413 0.000 2.497 53 Y HA 0.082 4.924 4.550 0.486 0.000 0.265 53 Y C -0.966 175.119 175.900 0.309 0.000 1.111 53 Y CA 1.624 59.934 58.100 0.349 0.000 1.288 53 Y CB 0.946 39.409 38.460 0.004 0.000 1.082 53 Y HN 0.417 9.073 8.280 0.627 0.000 0.536 54 I N -2.913 117.882 120.570 0.375 0.000 3.132 54 I HA -0.103 4.024 4.170 -0.072 0.000 0.255 54 I C 0.420 176.602 176.117 0.109 0.000 1.118 54 I CA 0.824 62.181 61.300 0.096 0.000 1.463 54 I CB 2.001 39.914 38.000 -0.144 0.000 1.356 54 I HN -0.745 7.775 8.210 0.581 0.039 0.463 55 C N -4.014 115.441 119.300 0.259 0.000 2.696 55 C HA 0.116 4.653 4.460 0.129 0.000 0.264 55 C C -0.395 174.668 174.990 0.122 0.000 1.288 55 C CA -1.165 57.964 59.018 0.186 0.000 1.717 55 C CB 1.286 29.149 27.740 0.205 0.000 1.893 55 C HN -0.240 8.238 8.230 0.414 0.000 0.577 56 D N -0.033 120.457 120.400 0.150 0.000 2.697 56 D HA -0.453 4.506 4.640 0.154 -0.226 0.235 56 D C -1.576 174.771 176.300 0.077 0.000 1.167 56 D CA 1.440 55.509 54.000 0.115 0.000 0.656 56 D CB -1.671 39.170 40.800 0.069 0.000 1.025 56 D HN 0.018 8.461 8.370 0.210 0.053 0.419 57 Q N -3.445 116.402 119.800 0.078 0.000 2.215 57 Q HA 0.374 4.728 4.340 0.025 0.000 0.256 57 Q C -2.439 173.572 176.000 0.019 0.000 0.972 57 Q CA -2.191 53.632 55.803 0.033 0.000 0.889 57 Q CB 1.899 30.644 28.738 0.011 0.000 1.281 57 Q HN -0.696 7.672 8.270 0.113 -0.031 0.456 58 P HA 0.092 4.519 4.420 0.013 0.000 0.259 58 P C -0.570 176.702 177.300 -0.048 0.000 1.635 58 P CA 0.020 63.115 63.100 -0.008 0.000 1.199 58 P CB -0.653 31.041 31.700 -0.010 0.000 1.850 59 T N 0.439 114.950 114.554 -0.072 0.000 2.788 59 T HA -0.272 3.956 4.350 -0.203 0.000 0.268 59 T C 1.383 175.947 174.700 -0.226 0.000 1.044 59 T CA 1.430 63.407 62.100 -0.205 0.000 1.139 59 T CB 0.165 68.824 68.868 -0.348 0.000 0.867 59 T HN -0.139 8.066 8.240 -0.026 0.019 0.454 60 G N 2.531 111.262 108.800 -0.115 0.000 2.225 60 G HA2 -0.323 3.651 3.960 0.022 0.000 0.264 60 G HA3 -0.323 3.585 3.960 -0.088 0.000 0.264 60 G C 0.059 174.847 174.900 -0.186 0.000 1.060 60 G CA 0.022 45.075 45.100 -0.079 0.000 0.833 60 G HN -0.358 7.902 8.290 -0.029 0.012 0.498 61 G N -1.137 107.427 108.800 -0.393 0.000 2.273 61 G HA2 -0.418 2.723 3.960 -1.365 0.000 0.280 61 G HA3 -0.418 3.234 3.960 -0.514 0.000 0.280 61 G C -0.765 173.795 174.900 -0.566 0.000 1.047 61 G CA 0.467 45.126 45.100 -0.736 0.000 0.869 61 G HN -0.486 7.618 8.290 -0.309 0.000 0.502 62 I N -1.618 118.472 120.570 -0.801 0.000 2.441 62 I HA 0.062 4.024 4.170 -0.347 0.000 0.295 62 I C -1.271 174.211 176.117 -1.057 0.000 0.994 62 I CA -0.735 60.189 61.300 -0.627 0.000 1.144 62 I CB 2.101 39.867 38.000 -0.390 0.000 1.314 62 I HN -0.557 7.094 8.210 -0.910 0.012 0.445 63 F N 3.639 123.532 119.950 -0.095 0.000 2.623 63 F HA 0.131 4.644 4.527 -0.022 0.000 0.323 63 F C -1.844 173.949 175.800 -0.012 0.000 1.158 63 F CA -0.744 57.228 58.000 -0.046 0.000 1.030 63 F CB 2.831 41.796 39.000 -0.059 0.000 1.280 63 F HN -0.039 8.216 8.300 -0.075 0.000 0.474 64 N N 2.525 121.335 118.700 0.184 0.000 2.370 64 N HA 0.535 5.333 4.740 0.096 0.000 0.303 64 N C -2.707 172.883 175.510 0.134 0.000 1.103 64 N CA -2.033 51.089 53.050 0.119 0.000 0.848 64 N CB 2.203 40.734 38.487 0.074 0.000 1.235 64 N HN 0.481 8.985 8.380 0.207 0.000 0.496 65 P HA 0.012 4.479 4.420 0.077 0.000 0.269 65 P C -1.407 175.937 177.300 0.073 0.000 1.252 65 P CA -0.020 63.124 63.100 0.074 0.000 0.780 65 P CB -0.500 31.228 31.700 0.047 0.000 0.829 66 A N 6.384 129.255 122.820 0.085 0.000 2.648 66 A HA 0.009 4.386 4.320 0.096 0.000 0.269 66 A C 0.455 178.029 177.584 -0.017 0.000 1.392 66 A CA -1.019 51.061 52.037 0.072 0.000 1.019 66 A CB -0.573 18.516 19.000 0.149 0.000 1.009 66 A HN 0.027 8.233 8.150 0.093 0.000 0.565 67 K N -1.227 119.171 120.400 -0.003 0.000 2.113 67 K HA -0.406 3.895 4.320 -0.031 0.000 0.208 67 K C 2.045 178.627 176.600 -0.029 0.000 1.047 67 K CA 3.590 59.866 56.287 -0.019 0.000 0.928 67 K CB -0.333 32.166 32.500 -0.002 0.000 0.716 67 K HN 0.390 8.535 8.250 0.018 0.116 0.446 68 E N -1.470 118.721 120.200 -0.015 0.000 2.110 68 E HA -0.359 3.983 4.350 -0.013 0.000 0.193 68 E C 1.962 178.536 176.600 -0.043 0.000 0.988 68 E CA 2.683 59.073 56.400 -0.016 0.000 0.804 68 E CB -0.339 29.364 29.700 0.004 0.000 0.745 68 E HN 0.071 8.417 8.360 0.001 0.014 0.458 69 L N -0.256 120.917 121.223 -0.084 0.000 2.017 69 L HA -0.311 3.953 4.340 -0.125 0.000 0.208 69 L C 1.524 178.293 176.870 -0.168 0.000 1.073 69 L CA 3.201 57.934 54.840 -0.179 0.000 0.745 69 L CB -0.233 41.572 42.059 -0.424 0.000 0.894 69 L HN -0.529 7.550 8.230 -0.066 0.111 0.432 70 M N -2.588 116.922 119.600 -0.151 0.000 2.117 70 M HA -0.414 4.006 4.480 -0.099 0.000 0.262 70 M C 2.173 178.447 176.300 -0.044 0.000 1.065 70 M CA 1.944 57.188 55.300 -0.093 0.000 1.114 70 M CB -1.569 30.988 32.600 -0.071 0.000 1.361 70 M HN -0.722 7.477 8.290 -0.152 0.000 0.408 71 A N -0.284 122.515 122.820 -0.036 0.000 1.869 71 A HA -0.423 3.890 4.320 -0.011 0.000 0.218 71 A C 2.042 179.620 177.584 -0.010 0.000 1.203 71 A CA 3.136 55.163 52.037 -0.017 0.000 0.638 71 A CB -0.853 18.140 19.000 -0.013 0.000 0.831 71 A HN -0.083 8.041 8.150 -0.044 0.000 0.450 72 K N -2.318 118.073 120.400 -0.014 0.000 2.077 72 K HA -0.402 3.920 4.320 0.003 0.000 0.213 72 K C 3.040 179.647 176.600 0.011 0.000 1.051 72 K CA 2.801 59.086 56.287 -0.002 0.000 0.929 72 K CB -0.294 32.202 32.500 -0.006 0.000 0.715 72 K HN -0.741 7.494 8.250 -0.025 0.000 0.451 73 L N -2.170 119.060 121.223 0.011 0.000 1.990 73 L HA -0.415 3.962 4.340 0.063 0.000 0.213 73 L C 0.895 177.782 176.870 0.028 0.000 1.072 73 L CA 1.949 56.813 54.840 0.039 0.000 0.755 73 L CB -0.092 41.997 42.059 0.050 0.000 0.889 73 L HN -0.831 7.393 8.230 -0.009 0.001 0.432 74 Q N -2.557 117.253 119.800 0.015 0.000 2.450 74 Q HA -0.285 4.062 4.340 0.011 0.000 0.294 74 Q C 0.865 176.871 176.000 0.009 0.000 1.129 74 Q CA 1.075 56.885 55.803 0.010 0.000 0.970 74 Q CB 0.976 29.717 28.738 0.005 0.000 1.294 74 Q HN -0.811 7.465 8.270 0.010 0.000 0.453 75 K N 1.818 122.221 120.400 0.006 0.000 2.026 75 K HA -0.302 4.022 4.320 0.005 0.000 0.208 75 K C 1.829 178.432 176.600 0.005 0.000 1.048 75 K CA 2.635 58.925 56.287 0.004 0.000 0.929 75 K CB -0.333 32.167 32.500 0.001 0.000 0.713 75 K HN 0.405 8.658 8.250 0.004 0.000 0.439 76 S N -2.835 112.867 115.700 0.003 0.000 2.427 76 S HA -0.282 4.190 4.470 0.003 0.000 0.231 76 S C 1.050 175.652 174.600 0.004 0.000 1.045 76 S CA 2.300 60.502 58.200 0.003 0.000 1.154 76 S CB 0.206 63.408 63.200 0.002 0.000 1.093 76 S HN -0.261 8.050 8.310 0.003 0.000 0.422 77 G N 0.045 108.847 108.800 0.004 0.000 1.920 77 G HA2 -0.184 3.779 3.960 0.006 0.000 0.210 77 G HA3 -0.184 3.779 3.960 0.006 0.000 0.210 77 G C -3.007 171.894 174.900 0.003 0.000 1.302 77 G CA -0.431 44.672 45.100 0.005 0.000 1.333 77 G HN 0.006 8.298 8.290 0.003 0.000 0.452 78 P HA 0.100 4.522 4.420 0.002 0.000 0.272 78 P C -1.368 175.933 177.300 0.001 0.000 1.240 78 P CA -0.634 62.468 63.100 0.003 0.000 0.791 78 P CB 1.041 32.743 31.700 0.004 0.000 0.978 79 S N 0.519 116.220 115.700 0.001 0.000 2.406 79 S HA 0.250 4.720 4.470 0.001 0.000 0.224 79 S C -0.158 174.443 174.600 0.002 0.000 1.426 79 S CA -0.527 57.674 58.200 0.001 0.000 1.179 79 S CB -0.419 62.781 63.200 -0.000 0.000 1.042 79 S HN 0.289 8.600 8.310 0.002 0.000 0.479 80 S N 7.124 122.826 115.700 0.002 0.000 2.269 80 S HA 0.245 4.716 4.470 0.003 0.000 0.194 80 S C 0.571 175.173 174.600 0.002 0.000 1.547 80 S CA -0.263 57.939 58.200 0.003 0.000 1.186 80 S CB -0.252 62.950 63.200 0.003 0.000 1.069 80 S HN 0.444 8.755 8.310 0.002 0.000 0.473 81 G N 0.000 108.801 108.800 0.002 0.000 0.000 81 G HA2 0.000 nan 3.960 nan 0.000 0.000 81 G HA3 0.000 3.961 3.960 0.002 0.000 0.000 81 G CA 0.000 45.101 45.100 0.002 0.000 0.000 81 G HN 0.000 8.292 8.290 0.003 0.000 0.000