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 1exk_19_A DATA FIRST_RESID 1 DATA SEQUENCE GVTKEIRIPT LEECDVCHGS GAKPGTQPQT CPTCHGSGQV QMRQGFFAVQ DATA SEQUENCE QTCPHCQGRG TLIKDPCNKC HGHGRVERS 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 V N 0.169 120.083 119.914 -0.000 0.000 2.720 2 V HA -0.032 4.088 4.120 0.000 0.000 0.256 2 V C -0.064 176.030 176.094 0.000 0.000 1.082 2 V CA 1.837 64.137 62.300 0.000 0.000 1.101 2 V CB -0.259 31.564 31.823 -0.000 0.000 0.693 2 V HN -0.020 8.170 8.190 -0.000 0.000 0.479 3 T N -2.263 112.291 114.554 0.000 0.000 4.578 3 T HA -0.116 4.235 4.350 0.001 0.000 0.236 3 T C -0.765 173.936 174.700 0.001 0.000 1.038 3 T CA -0.076 62.025 62.100 0.001 0.000 1.067 3 T CB -1.392 67.477 68.868 0.001 0.000 1.390 3 T HN -0.242 8.036 8.240 0.000 -0.038 1.076 4 K N 2.747 123.147 120.400 0.001 0.000 1.763 4 K HA 0.289 4.610 4.320 0.001 0.000 0.265 4 K C -0.114 176.486 176.600 0.002 0.000 0.886 4 K CA -1.374 54.914 56.287 0.001 0.000 0.737 4 K CB 0.709 33.210 32.500 0.001 0.000 2.312 4 K HN -0.243 7.957 8.250 0.001 0.050 0.831 5 E N 0.793 120.994 120.200 0.002 0.000 2.860 5 E HA -0.016 4.335 4.350 0.002 0.000 0.318 5 E C -0.197 176.404 176.600 0.002 0.000 1.481 5 E CA 0.037 56.438 56.400 0.002 0.000 1.613 5 E CB -2.060 27.641 29.700 0.002 0.000 1.279 5 E HN 0.335 8.696 8.360 0.001 0.000 0.489 6 I N -2.300 118.271 120.570 0.002 0.000 2.546 6 I HA 0.010 4.181 4.170 0.002 0.000 0.275 6 I C -0.689 175.430 176.117 0.003 0.000 1.032 6 I CA -0.926 60.376 61.300 0.002 0.000 2.040 6 I CB -1.839 36.162 38.000 0.002 0.000 1.464 6 I HN 0.206 8.342 8.210 0.002 0.075 0.865 7 R N 4.689 125.192 120.500 0.003 0.000 4.576 7 R HA -0.074 4.268 4.340 0.005 0.000 0.185 7 R C -0.653 175.650 176.300 0.005 0.000 1.837 7 R CA 0.179 56.282 56.100 0.004 0.000 1.520 7 R CB -1.483 28.819 30.300 0.004 0.000 1.403 7 R HN 0.121 8.314 8.270 0.003 0.078 0.831 8 I N -4.036 116.537 120.570 0.005 0.000 2.828 8 I HA 0.635 4.809 4.170 0.006 0.000 0.302 8 I C -2.425 173.696 176.117 0.008 0.000 1.101 8 I CA -4.061 57.243 61.300 0.006 0.000 1.031 8 I CB 2.592 40.595 38.000 0.005 0.000 1.231 8 I HN 0.062 8.208 8.210 0.005 0.067 0.427 9 P HA 0.190 4.789 4.420 0.015 -0.170 0.249 9 P C -0.917 176.390 177.300 0.010 0.000 1.737 9 P CA -0.796 62.313 63.100 0.014 0.000 1.128 9 P CB -1.358 30.354 31.700 0.020 0.000 1.942 10 T N 6.193 120.751 114.554 0.006 0.000 4.578 10 T HA -0.110 4.241 4.350 0.001 0.000 0.236 10 T C -1.001 173.696 174.700 -0.004 0.000 1.038 10 T CA 0.711 62.811 62.100 0.001 0.000 1.067 10 T CB -1.685 67.183 68.868 0.000 0.000 1.390 10 T HN 0.167 8.372 8.240 0.007 0.039 1.076 11 L N 4.611 125.830 121.223 -0.006 0.000 2.477 11 L HA -0.154 4.369 4.340 -0.030 -0.201 0.272 11 L C 0.291 177.141 176.870 -0.034 0.000 1.157 11 L CA 0.759 55.584 54.840 -0.025 0.000 0.889 11 L CB -0.127 41.917 42.059 -0.024 0.000 1.158 11 L HN 0.245 8.415 8.230 0.001 0.060 0.473 12 E N 4.606 124.780 120.200 -0.043 0.000 2.312 12 E HA 0.244 4.575 4.350 -0.032 0.000 0.267 12 E C -1.335 175.235 176.600 -0.050 0.000 0.894 12 E CA -2.254 54.124 56.400 -0.036 0.000 0.773 12 E CB 3.891 33.579 29.700 -0.021 0.000 1.241 12 E HN 0.785 9.007 8.360 -0.049 0.109 0.432 13 E N 2.836 123.014 120.200 -0.037 0.000 2.529 13 E HA -0.226 4.094 4.350 -0.050 0.000 0.259 13 E C -0.423 176.168 176.600 -0.016 0.000 0.966 13 E CA -0.260 56.123 56.400 -0.029 0.000 0.937 13 E CB -0.592 29.104 29.700 -0.007 0.000 0.923 13 E HN 0.323 8.667 8.360 -0.027 0.000 0.468 14 C N 7.944 127.233 119.300 -0.019 0.000 2.492 14 C HA 0.108 4.568 4.460 -0.000 0.000 0.362 14 C C 1.408 176.421 174.990 0.037 0.000 1.207 14 C CA -1.159 57.859 59.018 0.000 0.000 1.626 14 C CB -1.072 26.663 27.740 -0.009 0.000 2.239 14 C HN 0.594 8.701 8.230 -0.036 0.101 0.547 15 D N 9.898 130.329 120.400 0.051 0.000 2.149 15 D HA -0.378 4.334 4.640 0.121 0.000 0.194 15 D C 1.145 177.547 176.300 0.170 0.000 1.001 15 D CA 3.696 57.758 54.000 0.103 0.000 0.849 15 D CB -0.910 39.926 40.800 0.061 0.000 0.939 15 D HN 0.159 8.547 8.370 0.030 0.000 0.449 16 V N -1.113 118.846 119.914 0.075 0.000 2.453 16 V HA -0.383 3.763 4.120 0.044 0.000 0.252 16 V C 0.684 176.739 176.094 -0.065 0.000 1.068 16 V CA 3.056 65.371 62.300 0.025 0.000 1.070 16 V CB -0.061 31.764 31.823 0.005 0.000 0.664 16 V HN 0.105 8.311 8.190 0.048 0.013 0.461 17 C N -5.931 113.334 119.300 -0.057 0.000 2.994 17 C HA 0.555 4.903 4.460 -0.284 -0.058 0.284 17 C C -0.992 173.950 174.990 -0.081 0.000 1.404 17 C CA -3.296 55.634 59.018 -0.147 0.000 1.775 17 C CB -1.432 26.265 27.740 -0.072 0.000 2.458 17 C HN -0.270 7.823 8.230 0.006 0.141 0.593 18 H N 1.333 120.398 119.070 -0.008 0.000 2.741 18 H HA -0.418 4.132 4.556 -0.010 0.000 0.305 18 H C 0.709 176.030 175.328 -0.012 0.000 1.169 18 H CA 0.310 56.352 56.048 -0.009 0.000 1.144 18 H CB -3.535 26.223 29.762 -0.006 0.000 1.397 18 H HN 0.600 8.802 8.280 0.229 0.215 0.409 19 G N -4.278 104.572 108.800 0.083 0.000 2.184 19 G HA2 -0.562 3.596 3.960 0.001 0.000 0.264 19 G HA3 -0.562 3.415 3.960 0.029 0.000 0.264 19 G C 0.623 175.536 174.900 0.021 0.000 0.975 19 G CA 0.831 45.948 45.100 0.030 0.000 0.642 19 G HN 0.376 8.590 8.290 0.073 0.120 0.536 20 S N 1.948 117.665 115.700 0.028 0.000 2.317 20 S HA -0.109 4.377 4.470 0.027 0.000 0.212 20 S C 0.572 175.185 174.600 0.023 0.000 1.030 20 S CA 3.586 61.798 58.200 0.021 0.000 0.970 20 S CB 1.306 64.512 63.200 0.011 0.000 0.928 20 S HN 0.172 8.322 8.310 0.035 0.181 0.451 21 G N -1.822 106.984 108.800 0.010 0.000 2.613 21 G HA2 -0.232 3.745 3.960 0.028 0.000 0.199 21 G HA3 -0.232 3.893 3.960 0.048 -0.135 0.199 21 G C -2.341 172.558 174.900 -0.003 0.000 0.991 21 G CA -0.514 44.600 45.100 0.023 0.000 0.756 21 G HN -0.680 7.605 8.290 -0.009 0.000 0.515 22 A N 2.621 125.425 122.820 -0.026 0.000 2.454 22 A HA 0.229 4.792 4.320 -0.031 -0.262 0.260 22 A C -1.045 176.499 177.584 -0.067 0.000 1.106 22 A CA -0.413 51.597 52.037 -0.044 0.000 0.780 22 A CB 0.536 19.504 19.000 -0.053 0.000 1.044 22 A HN -0.151 7.982 8.150 -0.027 0.000 0.498 23 K N 4.405 124.771 120.400 -0.056 0.000 2.586 23 K HA -0.129 4.159 4.320 -0.054 0.000 0.280 23 K C -1.442 175.111 176.600 -0.079 0.000 0.972 23 K CA -0.610 55.642 56.287 -0.058 0.000 1.040 23 K CB 0.227 32.699 32.500 -0.047 0.000 0.870 23 K HN 0.292 8.471 8.250 -0.044 0.044 0.497 24 P HA -0.097 4.234 4.420 -0.147 0.000 0.267 24 P C 0.933 178.191 177.300 -0.069 0.000 1.200 24 P CA 0.462 63.507 63.100 -0.092 0.000 0.772 24 P CB 0.358 32.023 31.700 -0.059 0.000 0.855 25 G N 1.656 110.413 108.800 -0.072 0.000 2.233 25 G HA2 -0.463 3.474 3.960 -0.037 0.000 0.270 25 G HA3 -0.463 3.478 3.960 -0.030 0.000 0.270 25 G C -1.067 173.808 174.900 -0.041 0.000 1.011 25 G CA 1.025 46.099 45.100 -0.044 0.000 0.762 25 G HN 0.683 8.914 8.290 -0.098 0.000 0.511 26 T N -0.422 114.099 114.554 -0.055 0.000 2.865 26 T HA 0.236 4.566 4.350 -0.033 0.000 0.294 26 T C -2.413 172.257 174.700 -0.050 0.000 1.119 26 T CA -1.275 60.798 62.100 -0.044 0.000 1.007 26 T CB 2.919 71.763 68.868 -0.041 0.000 1.225 26 T HN -0.650 7.504 8.240 -0.078 0.040 0.515 27 Q N 0.095 119.873 119.800 -0.037 0.000 2.423 27 Q HA 0.296 4.611 4.340 -0.042 0.000 0.278 27 Q C -2.223 173.760 176.000 -0.028 0.000 1.097 27 Q CA -3.078 52.705 55.803 -0.033 0.000 0.809 27 Q CB 0.412 29.136 28.738 -0.023 0.000 1.391 27 Q HN 0.040 8.292 8.270 -0.030 0.000 0.428 28 P HA 0.054 4.643 4.420 -0.022 -0.182 0.278 28 P C -1.183 176.103 177.300 -0.023 0.000 1.266 28 P CA -1.268 61.819 63.100 -0.023 0.000 0.807 28 P CB 1.574 33.263 31.700 -0.019 0.000 1.094 29 Q N -0.607 119.175 119.800 -0.030 0.000 2.307 29 Q HA 0.292 4.616 4.340 -0.026 0.000 0.262 29 Q C 0.083 176.057 176.000 -0.043 0.000 0.961 29 Q CA -2.387 53.396 55.803 -0.034 0.000 0.882 29 Q CB 0.917 29.633 28.738 -0.036 0.000 1.264 29 Q HN 0.485 8.735 8.270 -0.034 0.000 0.446 30 T N 5.139 119.675 114.554 -0.031 0.000 2.822 30 T HA -0.362 3.975 4.350 -0.022 0.000 0.288 30 T C 0.399 175.074 174.700 -0.042 0.000 0.991 30 T CA 2.137 64.222 62.100 -0.026 0.000 1.176 30 T CB -0.503 68.358 68.868 -0.012 0.000 0.951 30 T HN 0.420 8.646 8.240 -0.023 0.000 0.526 31 C N 9.842 129.108 119.300 -0.057 0.000 2.657 31 C HA 0.075 4.437 4.460 -0.163 0.000 0.404 31 C C -0.486 174.499 174.990 -0.008 0.000 1.369 31 C CA -1.902 57.060 59.018 -0.092 0.000 1.665 31 C CB -0.176 27.498 27.740 -0.109 0.000 2.453 31 C HN 0.686 8.889 8.230 -0.045 0.000 0.599 32 P HA -0.148 4.337 4.420 0.109 0.000 0.218 32 P C 1.252 178.662 177.300 0.183 0.000 1.152 32 P CA 2.505 65.661 63.100 0.094 0.000 0.826 32 P CB 0.431 32.163 31.700 0.053 0.000 0.790 33 T N 1.388 116.001 114.554 0.098 0.000 2.685 33 T HA -0.353 4.049 4.350 0.088 0.000 0.268 33 T C 0.757 175.455 174.700 -0.003 0.000 1.034 33 T CA 4.393 66.539 62.100 0.076 0.000 1.149 33 T CB -0.336 68.591 68.868 0.097 0.000 0.860 33 T HN 0.389 8.664 8.240 0.058 0.000 0.449 34 C N -4.974 114.324 119.300 -0.004 0.000 2.994 34 C HA 0.461 4.804 4.460 -0.195 0.000 0.284 34 C C -0.951 174.026 174.990 -0.022 0.000 1.404 34 C CA -2.863 56.105 59.018 -0.083 0.000 1.775 34 C CB -1.418 26.302 27.740 -0.034 0.000 2.458 34 C HN -0.679 7.553 8.230 0.033 0.018 0.593 35 H N 0.726 119.794 119.070 -0.004 0.000 2.655 35 H HA -0.407 4.145 4.556 -0.008 0.000 0.313 35 H C 0.440 175.763 175.328 -0.008 0.000 1.141 35 H CA 0.987 57.032 56.048 -0.006 0.000 1.138 35 H CB -3.469 26.293 29.762 -0.001 0.000 1.446 35 H HN 0.511 8.757 8.280 0.293 0.210 0.415 36 G N -4.222 104.633 108.800 0.091 0.000 2.196 36 G HA2 -0.457 3.713 3.960 0.021 0.000 0.268 36 G HA3 -0.457 3.527 3.960 0.039 0.000 0.268 36 G C 1.242 176.162 174.900 0.033 0.000 0.975 36 G CA 0.968 46.093 45.100 0.042 0.000 0.648 36 G HN 0.491 8.823 8.290 0.081 0.007 0.538 37 S N 1.639 117.360 115.700 0.035 0.000 2.355 37 S HA -0.229 4.255 4.470 0.022 0.000 0.222 37 S C 0.680 175.286 174.600 0.010 0.000 1.031 37 S CA 2.752 60.964 58.200 0.019 0.000 0.993 37 S CB 0.853 64.058 63.200 0.007 0.000 0.859 37 S HN 0.185 8.338 8.310 0.050 0.187 0.453 38 G N 0.660 109.463 108.800 0.005 0.000 2.192 38 G HA2 -0.164 3.800 3.960 0.007 0.000 0.193 38 G HA3 -0.164 3.937 3.960 0.009 -0.136 0.193 38 G C -2.021 172.879 174.900 0.000 0.000 0.999 38 G CA -0.315 44.789 45.100 0.006 0.000 0.659 38 G HN -0.261 8.030 8.290 0.002 0.000 0.503 39 Q N -1.695 118.098 119.800 -0.012 0.000 2.359 39 Q HA 0.919 5.455 4.340 -0.010 -0.201 0.274 39 Q C -1.307 174.669 176.000 -0.041 0.000 1.074 39 Q CA -2.032 53.760 55.803 -0.019 0.000 0.810 39 Q CB 3.882 32.609 28.738 -0.018 0.000 1.342 39 Q HN -0.283 7.976 8.270 -0.018 0.000 0.427 40 V N -5.145 114.749 119.914 -0.034 0.000 3.109 40 V HA 0.373 4.448 4.120 -0.075 0.000 0.317 40 V C -1.577 174.490 176.094 -0.045 0.000 1.074 40 V CA -2.998 59.274 62.300 -0.047 0.000 1.033 40 V CB 2.228 34.036 31.823 -0.025 0.000 1.111 40 V HN 0.729 8.906 8.190 -0.021 0.000 0.458 41 Q N 1.540 121.311 119.800 -0.049 0.000 2.309 41 Q HA 0.385 4.866 4.340 -0.030 -0.158 0.270 41 Q C -1.482 174.501 176.000 -0.027 0.000 1.023 41 Q CA -1.229 54.553 55.803 -0.036 0.000 0.758 41 Q CB 2.065 30.780 28.738 -0.038 0.000 1.247 41 Q HN 0.161 8.397 8.270 -0.057 0.000 0.455 42 M N 7.504 127.090 119.600 -0.023 0.000 2.336 42 M HA 0.286 4.753 4.480 -0.021 0.000 0.342 42 M C -2.178 174.108 176.300 -0.024 0.000 1.128 42 M CA -0.661 54.625 55.300 -0.023 0.000 1.016 42 M CB 3.209 35.794 32.600 -0.026 0.000 1.665 42 M HN 0.895 9.171 8.290 -0.023 0.000 0.445 43 R N 6.147 126.632 120.500 -0.025 0.000 2.207 43 R HA 0.360 4.818 4.340 -0.020 -0.130 0.334 43 R C 0.280 176.536 176.300 -0.073 0.000 1.013 43 R CA -0.741 55.341 56.100 -0.030 0.000 0.858 43 R CB 0.783 31.078 30.300 -0.007 0.000 1.094 43 R HN 0.593 8.850 8.270 -0.022 0.000 0.457 44 Q N 7.466 127.182 119.800 -0.141 0.000 3.179 44 Q HA -0.008 4.235 4.340 -0.161 0.000 0.328 44 Q C 0.550 176.336 176.000 -0.356 0.000 1.336 44 Q CA -0.690 54.966 55.803 -0.245 0.000 0.939 44 Q CB -2.278 26.276 28.738 -0.308 0.000 1.658 44 Q HN 0.593 8.691 8.270 -0.125 0.097 0.486 45 G N 2.376 111.091 108.800 -0.142 0.000 4.825 45 G HA2 -0.542 3.428 3.960 0.017 0.000 0.224 45 G HA3 -0.542 3.450 3.960 0.053 0.000 0.224 45 G C -0.168 174.772 174.900 0.067 0.000 1.356 45 G CA 1.804 46.897 45.100 -0.011 0.000 0.966 45 G HN 0.466 8.618 8.290 -0.090 0.084 0.690 46 F N 1.874 121.746 119.950 -0.129 0.000 2.403 46 F HA 0.395 4.861 4.527 -0.102 0.000 0.263 46 F C 0.003 175.780 175.800 -0.038 0.000 1.020 46 F CA 0.177 58.070 58.000 -0.178 0.000 1.091 46 F CB 0.249 39.000 39.000 -0.414 0.000 1.141 46 F HN -0.270 7.633 8.300 -0.555 0.064 0.633 47 F N -0.792 119.106 119.950 -0.086 0.000 2.472 47 F HA -0.027 4.524 4.527 0.039 0.000 0.312 47 F C -0.697 175.032 175.800 -0.119 0.000 1.256 47 F CA -1.251 56.708 58.000 -0.068 0.000 1.275 47 F CB 0.161 39.106 39.000 -0.092 0.000 1.228 47 F HN -0.312 7.385 8.300 -1.004 0.000 0.567 48 A N -1.501 121.403 122.820 0.141 0.000 2.539 48 A HA 0.762 5.224 4.320 0.009 -0.137 0.296 48 A C -1.721 175.871 177.584 0.014 0.000 1.073 48 A CA -0.904 51.158 52.037 0.041 0.000 0.700 48 A CB 3.357 22.378 19.000 0.035 0.000 1.296 48 A HN -0.076 8.170 8.150 0.161 0.000 0.405 49 V N -3.803 116.106 119.914 -0.008 0.000 3.147 49 V HA 0.416 4.525 4.120 -0.019 0.000 0.306 49 V C -1.544 174.539 176.094 -0.020 0.000 1.209 49 V CA -2.317 59.972 62.300 -0.018 0.000 1.023 49 V CB 3.692 35.502 31.823 -0.022 0.000 1.059 49 V HN 0.914 9.097 8.190 -0.012 0.000 0.435 50 Q N 1.938 121.725 119.800 -0.021 0.000 2.312 50 Q HA 0.481 4.969 4.340 -0.025 -0.163 0.236 50 Q C -0.624 175.365 176.000 -0.019 0.000 0.965 50 Q CA -0.974 54.816 55.803 -0.022 0.000 0.894 50 Q CB 1.354 30.080 28.738 -0.021 0.000 1.225 50 Q HN 0.143 8.401 8.270 -0.021 0.000 0.478 51 Q N -0.304 119.485 119.800 -0.017 0.000 2.462 51 Q HA 0.429 4.762 4.340 -0.011 0.000 0.285 51 Q C -1.306 174.689 176.000 -0.008 0.000 1.035 51 Q CA -1.745 54.050 55.803 -0.012 0.000 0.799 51 Q CB 4.222 32.952 28.738 -0.012 0.000 1.452 51 Q HN 0.586 8.750 8.270 -0.020 0.094 0.404 52 T N 3.545 118.098 114.554 -0.003 0.000 2.902 52 T HA -0.315 4.037 4.350 0.002 0.000 0.301 52 T C -0.304 174.401 174.700 0.009 0.000 1.012 52 T CA 2.096 64.198 62.100 0.004 0.000 1.151 52 T CB 0.153 69.025 68.868 0.007 0.000 0.946 52 T HN 0.303 8.542 8.240 -0.003 0.000 0.542 53 C N 8.951 128.260 119.300 0.015 0.000 2.624 53 C HA 0.272 4.748 4.460 0.026 0.000 0.397 53 C C -0.090 174.929 174.990 0.049 0.000 1.331 53 C CA -2.390 56.647 59.018 0.031 0.000 1.716 53 C CB -0.421 27.338 27.740 0.032 0.000 2.452 53 C HN 0.598 8.724 8.230 0.011 0.112 0.586 54 P HA -0.147 4.295 4.420 0.037 0.000 0.218 54 P C 1.640 179.000 177.300 0.099 0.000 1.152 54 P CA 2.673 65.803 63.100 0.049 0.000 0.826 54 P CB -0.084 31.628 31.700 0.020 0.000 0.790 55 H N 1.440 120.511 119.070 0.002 0.000 2.394 55 H HA -0.225 4.334 4.556 0.005 0.000 0.297 55 H C 0.388 175.723 175.328 0.011 0.000 1.113 55 H CA 2.581 58.633 56.048 0.006 0.000 1.277 55 H CB -0.194 29.573 29.762 0.008 0.000 1.370 55 H HN 0.464 8.849 8.280 0.175 0.000 0.506 56 C N -7.038 112.340 119.300 0.129 0.000 2.994 56 C HA 0.409 4.898 4.460 0.049 0.000 0.284 56 C C -1.102 173.919 174.990 0.053 0.000 1.404 56 C CA -3.190 55.857 59.018 0.048 0.000 1.775 56 C CB -1.345 26.385 27.740 -0.016 0.000 2.458 56 C HN -0.603 7.682 8.230 0.124 0.020 0.593 57 Q N 1.238 121.076 119.800 0.062 0.000 2.434 57 Q HA -0.485 3.879 4.340 0.039 0.000 0.299 57 Q C 0.437 176.461 176.000 0.041 0.000 1.286 57 Q CA 1.044 56.874 55.803 0.046 0.000 0.872 57 Q CB -3.152 25.613 28.738 0.045 0.000 1.193 57 Q HN 0.489 8.601 8.270 0.081 0.207 0.466 58 G N -4.518 104.303 108.800 0.034 0.000 2.220 58 G HA2 -0.594 3.594 3.960 0.021 0.000 0.269 58 G HA3 -0.594 3.382 3.960 0.026 0.000 0.269 58 G C 0.326 175.241 174.900 0.025 0.000 0.977 58 G CA 0.649 45.765 45.100 0.026 0.000 0.634 58 G HN 0.600 8.907 8.290 0.038 0.005 0.539 59 R N 0.556 121.074 120.500 0.030 0.000 2.235 59 R HA -0.209 4.147 4.340 0.027 0.000 0.213 59 R C 0.429 176.739 176.300 0.016 0.000 1.059 59 R CA 1.062 57.178 56.100 0.027 0.000 0.997 59 R CB 0.161 30.482 30.300 0.035 0.000 0.884 59 R HN 0.163 8.264 8.270 0.036 0.191 0.462 60 G N -2.087 106.718 108.800 0.009 0.000 2.304 60 G HA2 -0.273 3.687 3.960 0.000 0.000 0.252 60 G HA3 -0.273 3.830 3.960 0.007 -0.139 0.252 60 G C -1.333 173.559 174.900 -0.014 0.000 1.014 60 G CA 0.431 45.532 45.100 0.001 0.000 0.619 60 G HN -0.342 7.911 8.290 0.013 0.045 0.525 61 T N -1.050 113.497 114.554 -0.013 0.000 2.794 61 T HA 0.315 4.753 4.350 -0.031 -0.107 0.280 61 T C -0.359 174.318 174.700 -0.039 0.000 0.987 61 T CA -2.464 59.622 62.100 -0.024 0.000 0.993 61 T CB 1.445 70.309 68.868 -0.007 0.000 0.939 61 T HN -0.635 7.497 8.240 0.000 0.108 0.449 62 L N 5.609 126.788 121.223 -0.072 0.000 2.315 62 L HA 0.078 4.371 4.340 -0.079 0.000 0.283 62 L C 0.155 177.006 176.870 -0.031 0.000 1.089 62 L CA -0.728 54.062 54.840 -0.084 0.000 0.833 62 L CB 0.543 42.512 42.059 -0.149 0.000 1.170 62 L HN 0.922 8.993 8.230 -0.074 0.115 0.442 63 I N 5.133 125.702 120.570 -0.001 0.000 2.397 63 I HA -0.182 3.987 4.170 -0.002 0.000 0.291 63 I C 0.176 176.297 176.117 0.006 0.000 1.125 63 I CA -1.601 59.704 61.300 0.008 0.000 1.961 63 I CB -3.139 34.879 38.000 0.030 0.000 1.508 63 I HN 0.523 8.740 8.210 0.012 0.000 0.886 64 K N 3.358 123.756 120.400 -0.005 0.000 2.280 64 K HA -0.173 4.152 4.320 0.009 0.000 0.202 64 K C -0.260 176.334 176.600 -0.009 0.000 1.047 64 K CA 1.419 57.704 56.287 -0.002 0.000 0.942 64 K CB 0.330 32.825 32.500 -0.008 0.000 0.739 64 K HN -0.015 8.165 8.250 -0.014 0.063 0.457 65 D N -3.216 117.174 120.400 -0.016 0.000 2.460 65 D HA 0.341 4.964 4.640 -0.028 0.000 0.268 65 D C -2.611 173.671 176.300 -0.031 0.000 1.153 65 D CA -3.929 50.056 54.000 -0.026 0.000 0.929 65 D CB -0.968 39.815 40.800 -0.029 0.000 1.015 65 D HN -0.168 8.156 8.370 -0.015 0.037 0.502 66 P HA -0.075 4.331 4.420 -0.022 0.000 0.262 66 P C -0.792 176.473 177.300 -0.059 0.000 1.199 66 P CA -0.447 62.621 63.100 -0.052 0.000 0.763 66 P CB 0.042 31.676 31.700 -0.110 0.000 0.790 67 C N 7.895 127.175 119.300 -0.034 0.000 2.551 67 C HA -0.094 4.342 4.460 -0.039 0.000 0.378 67 C C 1.638 176.611 174.990 -0.028 0.000 1.101 67 C CA -0.714 58.286 59.018 -0.030 0.000 1.360 67 C CB -1.782 25.947 27.740 -0.019 0.000 1.895 67 C HN 0.516 8.737 8.230 -0.014 0.000 0.540 68 N N 8.423 127.090 118.700 -0.055 0.000 2.089 68 N HA -0.476 4.185 4.740 -0.131 0.000 0.198 68 N C 1.889 177.397 175.510 -0.004 0.000 1.017 68 N CA 4.123 57.135 53.050 -0.064 0.000 0.880 68 N CB -0.131 38.321 38.487 -0.057 0.000 1.042 68 N HN 0.376 8.698 8.380 -0.061 0.021 0.446 69 K N -0.035 120.367 120.400 0.005 0.000 2.127 69 K HA -0.205 4.128 4.320 0.022 0.000 0.208 69 K C 0.517 177.145 176.600 0.046 0.000 1.047 69 K CA 2.271 58.571 56.287 0.021 0.000 0.927 69 K CB 0.124 32.630 32.500 0.011 0.000 0.716 69 K HN 0.350 8.586 8.250 -0.008 0.009 0.450 70 C N -5.392 113.945 119.300 0.061 0.000 2.969 70 C HA 0.354 4.877 4.460 0.105 0.000 0.260 70 C C -0.416 174.690 174.990 0.193 0.000 1.618 70 C CA -3.050 56.029 59.018 0.102 0.000 1.774 70 C CB -0.184 27.590 27.740 0.057 0.000 3.063 70 C HN -0.022 8.102 8.230 0.044 0.133 0.506 71 H N 2.781 121.881 119.070 0.050 0.000 2.594 71 H HA -0.458 4.116 4.556 0.031 0.000 0.316 71 H C -0.131 175.232 175.328 0.058 0.000 1.107 71 H CA 1.425 57.500 56.048 0.046 0.000 1.133 71 H CB -1.336 28.450 29.762 0.041 0.000 1.459 71 H HN 0.423 8.581 8.280 0.127 0.199 0.411 72 G N -3.480 105.390 108.800 0.116 0.000 2.196 72 G HA2 -0.540 3.707 3.960 0.061 0.000 0.268 72 G HA3 -0.540 3.473 3.960 0.087 0.000 0.268 72 G C 0.417 175.425 174.900 0.179 0.000 0.975 72 G CA 1.040 46.204 45.100 0.108 0.000 0.648 72 G HN 0.231 8.439 8.290 0.068 0.122 0.538 73 H N 3.470 122.591 119.070 0.084 0.000 2.389 73 H HA -0.300 4.290 4.556 0.056 0.000 0.299 73 H C 1.008 176.360 175.328 0.039 0.000 1.081 73 H CA 2.444 58.527 56.048 0.058 0.000 1.345 73 H CB 0.645 30.437 29.762 0.050 0.000 1.393 73 H HN 0.374 8.655 8.280 0.303 0.181 0.520 74 G N -4.090 104.747 108.800 0.062 0.000 2.194 74 G HA2 -0.415 3.544 3.960 -0.002 0.000 0.236 74 G HA3 -0.415 3.637 3.960 -0.002 -0.093 0.236 74 G C -1.938 172.883 174.900 -0.132 0.000 0.987 74 G CA 0.243 45.327 45.100 -0.028 0.000 0.635 74 G HN -0.202 8.138 8.290 0.107 0.014 0.520 75 R N -2.223 118.082 120.500 -0.325 0.000 2.774 75 R HA 0.923 5.356 4.340 -0.154 -0.186 0.272 75 R C -2.743 173.404 176.300 -0.255 0.000 1.000 75 R CA -1.534 54.390 56.100 -0.294 0.000 0.906 75 R CB 3.817 33.921 30.300 -0.326 0.000 1.227 75 R HN -0.826 7.070 8.270 -0.515 0.065 0.468 76 V N -5.829 114.013 119.914 -0.121 0.000 2.876 76 V HA 0.476 4.582 4.120 -0.024 0.000 0.312 76 V C -1.670 174.407 176.094 -0.027 0.000 1.085 76 V CA -2.951 59.322 62.300 -0.045 0.000 0.945 76 V CB 3.927 35.742 31.823 -0.014 0.000 1.017 76 V HN 0.759 8.889 8.190 -0.100 0.000 0.428 77 E N 5.011 125.212 120.200 0.001 0.000 1.858 77 E HA -0.123 4.361 4.350 0.001 -0.133 0.278 77 E C -0.490 176.112 176.600 0.004 0.000 1.172 77 E CA -0.251 56.153 56.400 0.006 0.000 1.127 77 E CB -0.932 28.780 29.700 0.020 0.000 1.084 77 E HN 0.593 8.963 8.360 0.017 0.000 0.455 78 R N 6.746 127.245 120.500 -0.003 0.000 4.902 78 R HA -0.054 4.286 4.340 0.001 0.000 0.201 78 R C -0.831 175.469 176.300 0.000 0.000 2.020 78 R CA -0.232 55.867 56.100 -0.001 0.000 1.674 78 R CB -0.936 29.361 30.300 -0.005 0.000 1.349 78 R HN -0.005 8.234 8.270 -0.009 0.026 0.813 79 S N 0.000 115.702 115.700 0.003 0.000 2.498 79 S HA 0.000 4.471 4.470 0.002 0.000 0.327 79 S CA 0.000 58.202 58.200 0.003 0.000 1.107 79 S CB 0.000 63.203 63.200 0.005 0.000 0.593 79 S HN 0.000 8.215 8.310 0.005 0.098 0.517