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 1x63_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKCT TREDSPKCKG CFKAIVAGDQ NVEYKGTVWH KDCFTCSNCK DATA SEQUENCE QVIGTGSFFP KGEDFYCVTC HETKFASGPS SG 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 3.979 3.960 0.031 0.000 0.244 1 G C 0.000 174.915 174.900 0.025 0.000 0.946 1 G CA 0.000 45.115 45.100 0.025 0.000 0.502 2 S N 2.191 117.906 115.700 0.025 0.000 2.789 2 S HA 0.196 4.674 4.470 0.013 0.000 0.286 2 S C -0.740 173.867 174.600 0.011 0.000 1.153 2 S CA 0.062 58.273 58.200 0.018 0.000 1.084 2 S CB 1.012 64.227 63.200 0.026 0.000 1.036 2 S HN -0.133 8.194 8.310 0.028 0.000 0.484 3 S N 5.581 121.283 115.700 0.004 0.000 3.072 3 S HA 0.022 4.495 4.470 0.005 0.000 0.306 3 S C -0.273 174.322 174.600 -0.008 0.000 1.207 3 S CA 0.449 58.649 58.200 0.001 0.000 1.008 3 S CB -0.667 62.533 63.200 0.000 0.000 1.390 3 S HN 0.457 8.769 8.310 0.003 0.000 0.523 4 G N 5.192 113.987 108.800 -0.008 0.000 4.340 4 G HA2 0.030 3.980 3.960 -0.017 0.000 0.232 4 G HA3 0.030 3.971 3.960 -0.033 0.000 0.232 4 G C -0.762 174.128 174.900 -0.017 0.000 3.572 4 G CA 0.736 45.825 45.100 -0.020 0.000 0.648 4 G HN -0.211 8.079 8.290 -0.001 0.000 0.221 5 S N 0.787 116.486 115.700 -0.002 0.000 2.519 5 S HA 0.097 4.571 4.470 0.006 0.000 0.245 5 S C -0.366 174.237 174.600 0.005 0.000 1.152 5 S CA 0.281 58.485 58.200 0.007 0.000 1.175 5 S CB 0.239 63.450 63.200 0.020 0.000 0.829 5 S HN -0.010 8.301 8.310 0.001 0.000 0.472 6 S N 2.014 117.712 115.700 -0.004 0.000 2.537 6 S HA 0.138 4.609 4.470 0.001 0.000 0.275 6 S C 0.831 175.429 174.600 -0.003 0.000 1.272 6 S CA -0.190 58.008 58.200 -0.003 0.000 1.050 6 S CB 0.684 63.879 63.200 -0.008 0.000 0.961 6 S HN -0.546 7.669 8.310 -0.012 0.087 0.496 7 G N 3.149 111.951 108.800 0.002 0.000 2.813 7 G HA2 -0.149 3.815 3.960 0.007 0.000 0.208 7 G HA3 -0.149 3.815 3.960 0.006 0.000 0.208 7 G C -0.450 174.450 174.900 -0.001 0.000 1.395 7 G CA 0.390 45.492 45.100 0.004 0.000 0.849 7 G HN 0.215 8.508 8.290 0.004 0.000 0.617 8 K N -0.957 119.442 120.400 -0.001 0.000 3.077 8 K HA -0.174 4.144 4.320 -0.003 0.000 0.264 8 K C -0.810 175.788 176.600 -0.004 0.000 1.008 8 K CA -0.269 56.016 56.287 -0.004 0.000 0.740 8 K CB -1.729 30.767 32.500 -0.008 0.000 1.273 8 K HN 0.165 8.415 8.250 0.000 0.000 0.477 9 C N -3.645 115.655 119.300 -0.001 0.000 2.867 9 C HA -0.212 4.248 4.460 -0.000 0.000 0.385 9 C C 0.555 175.544 174.990 -0.002 0.000 1.270 9 C CA -0.352 58.665 59.018 -0.000 0.000 2.000 9 C CB 0.220 27.961 27.740 0.001 0.000 2.664 9 C HN -0.232 7.989 8.230 0.001 0.010 0.730 10 T N -0.018 114.535 114.554 -0.002 0.000 2.927 10 T HA 0.159 4.507 4.350 -0.003 0.000 0.281 10 T C 1.121 175.819 174.700 -0.003 0.000 0.998 10 T CA -0.449 61.649 62.100 -0.003 0.000 1.019 10 T CB 1.494 70.360 68.868 -0.003 0.000 1.061 10 T HN -0.006 8.233 8.240 -0.002 0.000 0.518 11 T N 3.265 117.817 114.554 -0.003 0.000 2.620 11 T HA -0.227 4.122 4.350 -0.003 0.000 0.267 11 T C 0.234 174.932 174.700 -0.004 0.000 1.044 11 T CA 2.284 64.382 62.100 -0.003 0.000 1.161 11 T CB 0.194 69.060 68.868 -0.003 0.000 0.862 11 T HN 0.199 8.437 8.240 -0.003 0.000 0.438 12 R N -2.474 118.023 120.500 -0.005 0.000 2.728 12 R HA 0.212 4.548 4.340 -0.006 0.000 0.274 12 R C -2.331 173.964 176.300 -0.007 0.000 1.032 12 R CA -0.554 55.542 56.100 -0.006 0.000 0.866 12 R CB 1.637 31.934 30.300 -0.006 0.000 1.263 12 R HN -0.553 7.715 8.270 -0.004 0.000 0.475 13 E N 0.676 120.870 120.200 -0.010 0.000 2.263 13 E HA 0.225 4.569 4.350 -0.010 0.000 0.268 13 E C -1.803 174.788 176.600 -0.016 0.000 0.884 13 E CA -0.658 55.734 56.400 -0.013 0.000 0.766 13 E CB 1.436 31.126 29.700 -0.016 0.000 1.196 13 E HN 0.046 8.399 8.360 -0.011 0.000 0.416 14 D N 1.882 122.273 120.400 -0.015 0.000 2.894 14 D HA 0.203 4.832 4.640 -0.018 0.000 0.273 14 D C -0.538 175.751 176.300 -0.019 0.000 1.328 14 D CA -0.308 53.682 54.000 -0.016 0.000 0.845 14 D CB -0.157 40.636 40.800 -0.012 0.000 1.072 14 D HN 0.109 8.472 8.370 -0.012 0.000 0.484 15 S N -0.344 115.341 115.700 -0.026 0.000 2.578 15 S HA 0.143 4.593 4.470 -0.034 0.000 0.285 15 S C -2.787 171.782 174.600 -0.052 0.000 1.126 15 S CA -1.594 56.586 58.200 -0.033 0.000 0.878 15 S CB 2.037 65.223 63.200 -0.022 0.000 1.091 15 S HN -0.630 7.592 8.310 -0.027 0.072 0.450 16 P HA 0.052 4.405 4.420 -0.111 0.000 0.268 16 P C -1.132 176.080 177.300 -0.147 0.000 1.282 16 P CA -0.385 62.646 63.100 -0.116 0.000 0.880 16 P CB 0.222 31.842 31.700 -0.133 0.000 0.971 17 K N 3.009 123.328 120.400 -0.135 0.000 2.295 17 K HA 0.010 4.272 4.320 -0.097 0.000 0.270 17 K C -0.628 175.824 176.600 -0.247 0.000 1.011 17 K CA -0.426 55.783 56.287 -0.130 0.000 0.953 17 K CB 1.159 33.620 32.500 -0.064 0.000 0.956 17 K HN -0.012 8.169 8.250 -0.114 0.000 0.477 18 C N 1.531 120.683 119.300 -0.248 0.000 2.403 18 C HA 0.636 5.010 4.460 -0.579 -0.261 0.361 18 C C 1.585 176.319 174.990 -0.427 0.000 1.274 18 C CA -1.224 57.548 59.018 -0.410 0.000 2.433 18 C CB 2.342 29.900 27.740 -0.303 0.000 2.323 18 C HN -0.006 8.039 8.230 -0.133 0.104 0.614 19 K N 2.085 122.102 120.400 -0.639 0.000 2.367 19 K HA 0.128 4.180 4.320 -0.446 0.000 0.198 19 K C 1.038 177.124 176.600 -0.857 0.000 1.132 19 K CA 1.218 57.153 56.287 -0.586 0.000 0.941 19 K CB 0.775 33.035 32.500 -0.400 0.000 1.052 19 K HN 0.549 8.332 8.250 -0.778 0.000 0.507 20 G N -0.470 108.072 108.800 -0.429 0.000 2.434 20 G HA2 -0.248 3.560 3.960 -0.254 0.000 0.214 20 G HA3 -0.248 3.689 3.960 -0.039 0.000 0.214 20 G C 0.537 175.110 174.900 -0.544 0.000 1.202 20 G CA 1.527 46.437 45.100 -0.316 0.000 0.788 20 G HN 0.233 8.365 8.290 -0.262 0.000 0.539 21 C N -4.076 115.028 119.300 -0.327 0.000 2.735 21 C HA 0.244 4.722 4.460 0.029 0.000 0.271 21 C C -0.902 174.134 174.990 0.077 0.000 1.281 21 C CA -1.246 57.729 59.018 -0.072 0.000 1.719 21 C CB 0.731 28.500 27.740 0.049 0.000 2.024 21 C HN -0.344 7.765 8.230 -0.202 0.000 0.566 22 F N -3.274 116.699 119.950 0.038 0.000 3.058 22 F HA -0.373 4.387 4.527 -0.030 -0.251 0.295 22 F C -1.340 174.470 175.800 0.017 0.000 0.875 22 F CA 0.874 58.877 58.000 0.005 0.000 1.150 22 F CB -2.738 36.267 39.000 0.008 0.000 1.175 22 F HN -0.345 7.622 8.300 -0.495 0.035 0.599 23 K N -1.270 119.216 120.400 0.143 0.000 2.270 23 K HA 0.227 4.619 4.320 0.120 0.000 0.255 23 K C -0.582 176.089 176.600 0.118 0.000 0.936 23 K CA -1.828 54.544 56.287 0.141 0.000 0.809 23 K CB 2.001 34.588 32.500 0.145 0.000 1.131 23 K HN -0.826 7.483 8.250 0.099 0.000 0.427 24 A N 4.567 127.430 122.820 0.072 0.000 2.580 24 A HA -0.195 4.119 4.320 -0.011 0.000 0.244 24 A C -0.760 176.861 177.584 0.062 0.000 1.045 24 A CA 0.825 52.880 52.037 0.031 0.000 0.761 24 A CB -0.025 18.989 19.000 0.024 0.000 0.962 24 A HN 0.491 8.681 8.150 0.067 0.000 0.512 25 I N 3.286 123.838 120.570 -0.031 0.000 2.498 25 I HA 0.071 4.353 4.170 0.187 0.000 0.301 25 I C -0.938 175.170 176.117 -0.014 0.000 0.984 25 I CA -0.522 60.757 61.300 -0.035 0.000 1.204 25 I CB 1.415 39.217 38.000 -0.329 0.000 1.362 25 I HN 0.467 8.505 8.210 -0.086 0.121 0.471 26 V N -0.494 119.438 119.914 0.029 0.000 3.345 26 V HA 0.331 4.448 4.120 -0.004 0.000 0.308 26 V C -0.500 175.593 176.094 -0.002 0.000 1.168 26 V CA -3.683 58.624 62.300 0.011 0.000 1.024 26 V CB 1.034 32.873 31.823 0.026 0.000 1.211 26 V HN -0.000 8.243 8.190 0.089 0.000 0.461 27 A N -0.158 122.660 122.820 -0.003 0.000 1.843 27 A HA 0.044 4.354 4.320 -0.016 0.000 0.213 27 A C 1.296 178.882 177.584 0.004 0.000 1.239 27 A CA 2.048 54.081 52.037 -0.007 0.000 0.606 27 A CB 0.213 19.207 19.000 -0.010 0.000 0.903 27 A HN -0.042 8.107 8.150 -0.002 0.000 0.455 28 G N -2.436 106.368 108.800 0.007 0.000 2.596 28 G HA2 -0.253 3.711 3.960 0.007 0.000 0.223 28 G HA3 -0.253 3.713 3.960 0.010 0.000 0.223 28 G C -0.240 174.671 174.900 0.018 0.000 1.120 28 G CA 0.482 45.588 45.100 0.010 0.000 0.752 28 G HN -0.058 8.235 8.290 0.005 0.000 0.596 29 D N -0.410 120.008 120.400 0.029 0.000 2.382 29 D HA -0.023 4.641 4.640 0.040 0.000 0.245 29 D C -0.797 175.532 176.300 0.049 0.000 1.120 29 D CA -0.060 53.970 54.000 0.049 0.000 0.890 29 D CB 1.000 41.853 40.800 0.088 0.000 1.201 29 D HN -0.512 7.851 8.370 0.029 0.024 0.433 30 Q N 1.947 121.779 119.800 0.054 0.000 2.296 30 Q HA -0.002 4.355 4.340 0.029 0.000 0.263 30 Q C -0.565 175.470 176.000 0.058 0.000 1.026 30 Q CA 0.450 56.281 55.803 0.045 0.000 0.912 30 Q CB 0.290 29.055 28.738 0.044 0.000 1.198 30 Q HN 0.199 8.502 8.270 0.054 0.000 0.407 31 N N 1.651 120.361 118.700 0.017 0.000 2.902 31 N HA 0.324 5.264 4.740 0.021 -0.188 0.268 31 N C -1.606 173.867 175.510 -0.061 0.000 1.450 31 N CA -0.968 52.070 53.050 -0.020 0.000 0.819 31 N CB 4.236 42.666 38.487 -0.095 0.000 1.540 31 N HN 0.020 8.402 8.380 0.004 0.000 0.545 32 V N 0.797 120.639 119.914 -0.120 0.000 2.357 32 V HA 0.131 4.179 4.120 -0.119 0.000 0.281 32 V C -1.499 174.542 176.094 -0.088 0.000 1.015 32 V CA -1.698 60.480 62.300 -0.204 0.000 0.827 32 V CB 0.465 31.870 31.823 -0.696 0.000 1.018 32 V HN 0.400 8.421 8.190 -0.103 0.107 0.432 33 E N 8.610 128.797 120.200 -0.022 0.000 2.146 33 E HA 0.316 4.857 4.350 -0.011 -0.198 0.282 33 E C -1.460 175.238 176.600 0.163 0.000 0.989 33 E CA -1.063 55.350 56.400 0.022 0.000 0.799 33 E CB 1.298 30.973 29.700 -0.042 0.000 1.088 33 E HN 0.366 8.710 8.360 -0.027 0.000 0.397 34 Y N 7.610 128.007 120.300 0.163 0.000 2.331 34 Y HA 0.071 4.722 4.550 0.169 0.000 0.326 34 Y C -1.645 174.392 175.900 0.228 0.000 1.020 34 Y CA -0.204 58.043 58.100 0.245 0.000 1.136 34 Y CB 2.427 41.133 38.460 0.411 0.000 1.157 34 Y HN 0.524 9.018 8.280 0.357 0.000 0.444 35 K N 4.842 125.236 120.400 -0.010 0.000 3.077 35 K HA -0.420 3.873 4.320 -0.046 0.000 0.264 35 K C -0.269 176.392 176.600 0.101 0.000 1.008 35 K CA 0.846 57.172 56.287 0.065 0.000 0.740 35 K CB -1.183 31.467 32.500 0.250 0.000 1.273 35 K HN 0.859 8.936 8.250 -0.288 0.000 0.477 36 G N -2.792 106.030 108.800 0.037 0.000 4.686 36 G HA2 -0.351 3.590 3.960 -0.032 0.000 0.235 36 G HA3 -0.351 3.611 3.960 0.005 0.000 0.235 36 G C -0.185 174.671 174.900 -0.075 0.000 1.589 36 G CA -0.247 44.847 45.100 -0.010 0.000 1.172 36 G HN 0.277 8.564 8.290 0.011 0.009 0.660 37 T N 5.953 120.447 114.554 -0.101 0.000 2.854 37 T HA -0.310 3.794 4.350 -0.410 0.000 0.336 37 T C -1.448 172.908 174.700 -0.573 0.000 1.095 37 T CA 2.359 64.203 62.100 -0.426 0.000 1.118 37 T CB 0.650 69.157 68.868 -0.602 0.000 1.025 37 T HN -0.229 8.018 8.240 0.011 0.000 0.549 38 V N 0.352 119.721 119.914 -0.907 0.000 2.752 38 V HA 0.481 4.645 4.120 -0.335 -0.246 0.302 38 V C -2.582 173.058 176.094 -0.758 0.000 1.133 38 V CA -1.733 60.199 62.300 -0.614 0.000 0.919 38 V CB 2.859 34.467 31.823 -0.358 0.000 1.026 38 V HN 0.154 7.719 8.190 -1.042 0.000 0.429 39 W N 6.920 128.047 121.300 -0.288 0.000 2.417 39 W HA 0.492 5.013 4.660 -0.232 0.000 0.315 39 W C 0.107 176.517 176.519 -0.182 0.000 1.045 39 W CA -2.005 55.210 57.345 -0.217 0.000 1.221 39 W CB 2.086 31.510 29.460 -0.060 0.000 1.309 39 W HN 0.560 8.748 8.180 0.176 0.097 0.453 40 H N 4.400 123.517 119.070 0.078 0.000 3.092 40 H HA -0.374 4.388 4.556 0.009 -0.201 0.332 40 H C 1.669 177.042 175.328 0.076 0.000 1.029 40 H CA 2.499 58.572 56.048 0.041 0.000 1.376 40 H CB 0.376 30.148 29.762 0.016 0.000 1.329 40 H HN 0.103 8.319 8.280 -0.108 0.000 0.598 41 K N 3.666 124.171 120.400 0.175 0.000 2.304 41 K HA -0.485 3.900 4.320 0.108 0.000 0.204 41 K C 0.563 177.240 176.600 0.127 0.000 1.044 41 K CA 3.365 59.726 56.287 0.123 0.000 0.932 41 K CB -0.089 32.464 32.500 0.088 0.000 0.735 41 K HN 0.409 8.673 8.250 0.173 0.090 0.468 42 D N -5.149 115.329 120.400 0.131 0.000 2.379 42 D HA 0.048 4.726 4.640 0.063 0.000 0.218 42 D C 0.611 176.963 176.300 0.087 0.000 1.006 42 D CA 1.960 56.008 54.000 0.081 0.000 0.893 42 D CB 0.092 40.915 40.800 0.039 0.000 1.019 42 D HN 0.012 8.424 8.370 0.170 0.060 0.503 43 C N -0.967 118.427 119.300 0.157 0.000 2.476 43 C HA -0.152 4.359 4.460 0.085 0.000 0.278 43 C C 0.506 175.566 174.990 0.116 0.000 1.274 43 C CA 1.845 60.954 59.018 0.151 0.000 1.713 43 C CB -0.368 27.517 27.740 0.241 0.000 2.039 43 C HN -0.500 7.742 8.230 0.225 0.122 0.484 44 F N 3.152 123.084 119.950 -0.030 0.000 2.495 44 F HA -0.258 3.992 4.527 -0.461 0.000 0.370 44 F C -1.639 173.996 175.800 -0.275 0.000 1.117 44 F CA 0.349 58.187 58.000 -0.271 0.000 1.060 44 F CB -0.227 38.588 39.000 -0.309 0.000 1.065 44 F HN 0.152 8.647 8.300 0.326 0.000 0.571 45 T N 3.476 117.635 114.554 -0.657 0.000 2.926 45 T HA 0.227 4.471 4.350 -0.391 -0.129 0.289 45 T C -1.174 173.135 174.700 -0.652 0.000 1.054 45 T CA -2.632 59.165 62.100 -0.505 0.000 1.015 45 T CB 2.432 71.137 68.868 -0.272 0.000 1.167 45 T HN -0.451 7.366 8.240 -0.704 0.000 0.526 46 C N -0.013 119.045 119.300 -0.404 0.000 2.500 46 C HA 0.261 4.606 4.460 -0.406 -0.129 0.367 46 C C 1.503 176.305 174.990 -0.312 0.000 1.283 46 C CA -0.705 58.107 59.018 -0.343 0.000 2.456 46 C CB 1.245 28.862 27.740 -0.206 0.000 2.457 46 C HN -0.093 8.048 8.230 -0.292 -0.087 0.632 47 S N 1.703 117.183 115.700 -0.366 0.000 2.497 47 S HA 0.020 4.342 4.470 -0.246 0.000 0.218 47 S C 0.825 175.217 174.600 -0.347 0.000 1.023 47 S CA 2.786 60.775 58.200 -0.352 0.000 0.913 47 S CB 0.955 63.909 63.200 -0.410 0.000 0.800 47 S HN 0.377 8.426 8.310 -0.434 0.000 0.505 48 N N 0.700 119.154 118.700 -0.409 0.000 2.244 48 N HA -0.097 4.526 4.740 -0.194 0.000 0.189 48 N C 0.985 176.419 175.510 -0.127 0.000 1.047 48 N CA 2.553 55.460 53.050 -0.237 0.000 0.870 48 N CB 0.563 38.950 38.487 -0.167 0.000 1.041 48 N HN -0.645 7.445 8.380 -0.483 0.000 0.448 49 C N -1.821 117.416 119.300 -0.105 0.000 2.485 49 C HA 0.149 4.578 4.460 -0.052 0.000 0.277 49 C C -0.221 174.720 174.990 -0.081 0.000 1.376 49 C CA -0.502 58.475 59.018 -0.067 0.000 1.759 49 C CB 1.104 28.822 27.740 -0.038 0.000 1.970 49 C HN -0.279 7.882 8.230 -0.115 0.000 0.509 50 K N -1.817 118.511 120.400 -0.120 0.000 3.239 50 K HA -0.322 4.076 4.320 -0.166 -0.178 0.270 50 K C -1.608 174.931 176.600 -0.103 0.000 1.083 50 K CA 0.662 56.874 56.287 -0.125 0.000 0.782 50 K CB -2.790 29.653 32.500 -0.096 0.000 1.290 50 K HN 0.048 8.181 8.250 -0.150 0.027 0.474 51 Q N -3.028 116.708 119.800 -0.108 0.000 2.330 51 Q HA 0.191 4.493 4.340 -0.063 0.000 0.269 51 Q C -0.888 175.055 176.000 -0.095 0.000 1.022 51 Q CA -1.672 54.086 55.803 -0.076 0.000 0.796 51 Q CB 2.173 30.887 28.738 -0.040 0.000 1.271 51 Q HN -0.570 7.623 8.270 -0.128 0.000 0.450 52 V N 6.277 126.148 119.914 -0.072 0.000 2.611 52 V HA -0.352 3.854 4.120 -0.104 -0.148 0.296 52 V C -0.040 176.038 176.094 -0.027 0.000 1.006 52 V CA 2.324 64.589 62.300 -0.059 0.000 1.194 52 V CB -0.495 31.320 31.823 -0.013 0.000 0.871 52 V HN 0.575 8.733 8.190 -0.054 0.000 0.470 53 I N 7.034 127.574 120.570 -0.049 0.000 2.429 53 I HA -0.192 4.018 4.170 0.067 0.000 0.247 53 I C 0.345 176.568 176.117 0.176 0.000 1.099 53 I CA 1.199 62.537 61.300 0.064 0.000 1.422 53 I CB 0.996 39.017 38.000 0.034 0.000 1.112 53 I HN 0.513 8.519 8.210 -0.159 0.109 0.430 54 G N -1.256 107.695 108.800 0.252 0.000 2.598 54 G HA2 -0.397 3.690 3.960 0.187 0.000 0.269 54 G HA3 -0.397 3.708 3.960 0.132 -0.066 0.269 54 G C 0.400 175.394 174.900 0.157 0.000 1.289 54 G CA 0.300 45.514 45.100 0.189 0.000 0.926 54 G HN -0.614 7.850 8.290 0.291 0.000 0.567 55 T N -0.907 113.704 114.554 0.095 0.000 2.718 55 T HA -0.452 3.932 4.350 0.057 0.000 0.266 55 T C 0.955 175.739 174.700 0.140 0.000 1.033 55 T CA 1.784 63.935 62.100 0.085 0.000 1.151 55 T CB 0.046 68.951 68.868 0.062 0.000 0.853 55 T HN 0.139 8.428 8.240 0.082 0.000 0.466 56 G N 1.746 110.638 108.800 0.154 0.000 2.583 56 G HA2 -0.248 3.790 3.960 0.130 0.000 0.230 56 G HA3 -0.248 3.815 3.960 0.171 0.000 0.230 56 G C -0.606 174.449 174.900 0.258 0.000 1.249 56 G CA -0.416 44.788 45.100 0.173 0.000 0.857 56 G HN -0.660 7.691 8.290 0.134 0.020 0.569 57 S N 0.330 116.141 115.700 0.185 0.000 2.568 57 S HA -0.069 4.443 4.470 0.070 0.000 0.282 57 S C -0.413 174.348 174.600 0.269 0.000 1.338 57 S CA 1.767 60.040 58.200 0.122 0.000 1.045 57 S CB 0.708 63.912 63.200 0.007 0.000 0.873 57 S HN 0.009 8.403 8.310 0.139 0.000 0.516 58 F N -0.107 119.844 119.950 0.002 0.000 2.754 58 F HA 0.246 5.026 4.527 0.278 -0.086 0.320 58 F C -2.522 173.185 175.800 -0.156 0.000 1.156 58 F CA -1.521 56.557 58.000 0.130 0.000 0.950 58 F CB 3.178 42.377 39.000 0.332 0.000 1.388 58 F HN -0.327 7.687 8.300 -0.477 0.000 0.485 59 F N -0.425 119.675 119.950 0.250 0.000 2.646 59 F HA 0.437 4.833 4.527 -0.218 0.000 0.364 59 F C -2.460 173.473 175.800 0.223 0.000 1.137 59 F CA -2.826 55.181 58.000 0.011 0.000 1.085 59 F CB 1.469 40.366 39.000 -0.172 0.000 1.331 59 F HN 0.534 9.194 8.300 0.772 0.103 0.472 60 P HA 0.109 4.646 4.420 0.016 -0.108 0.271 60 P C -1.129 176.095 177.300 -0.128 0.000 1.233 60 P CA -0.625 62.506 63.100 0.051 0.000 0.764 60 P CB 0.144 31.782 31.700 -0.103 0.000 0.825 61 K N 2.801 123.088 120.400 -0.189 0.000 2.303 61 K HA 0.193 4.458 4.320 -0.093 0.000 0.233 61 K C 0.761 177.259 176.600 -0.169 0.000 1.046 61 K CA -2.080 54.149 56.287 -0.096 0.000 0.895 61 K CB 2.432 34.972 32.500 0.067 0.000 1.220 61 K HN 0.114 8.063 8.250 -0.307 0.117 0.470 62 G N -0.950 107.807 108.800 -0.070 0.000 2.305 62 G HA2 -0.195 3.726 3.960 -0.064 0.000 0.281 62 G HA3 -0.195 3.754 3.960 -0.018 0.000 0.281 62 G C -0.394 174.470 174.900 -0.060 0.000 1.085 62 G CA 1.395 46.462 45.100 -0.054 0.000 1.211 62 G HN 0.146 8.414 8.290 -0.037 0.000 0.421 63 E N 2.217 122.354 120.200 -0.106 0.000 2.389 63 E HA -0.366 3.949 4.350 -0.059 0.000 0.243 63 E C -1.461 175.071 176.600 -0.112 0.000 1.154 63 E CA 1.352 57.708 56.400 -0.073 0.000 0.723 63 E CB -1.093 28.608 29.700 0.001 0.000 1.261 63 E HN 0.096 8.380 8.360 -0.126 0.000 0.390 64 D N -4.859 115.348 120.400 -0.323 0.000 2.769 64 D HA 0.133 4.689 4.640 -0.140 0.000 0.309 64 D C -1.861 174.037 176.300 -0.671 0.000 1.315 64 D CA 0.053 53.889 54.000 -0.273 0.000 0.780 64 D CB 3.329 44.127 40.800 -0.002 0.000 1.312 64 D HN -0.509 7.541 8.370 -0.534 0.000 0.437 65 F N -2.340 117.540 119.950 -0.117 0.000 2.787 65 F HA 0.155 4.875 4.527 0.138 -0.110 0.340 65 F C -1.794 173.942 175.800 -0.108 0.000 1.232 65 F CA -0.113 57.838 58.000 -0.081 0.000 1.051 65 F CB 3.342 42.097 39.000 -0.409 0.000 1.330 65 F HN -0.051 8.165 8.300 -0.139 0.000 0.522 66 Y N 2.124 122.562 120.300 0.230 0.000 2.335 66 Y HA 0.450 5.081 4.550 0.137 0.000 0.339 66 Y C 0.489 176.593 175.900 0.341 0.000 0.987 66 Y CA -1.213 57.025 58.100 0.231 0.000 1.140 66 Y CB 0.974 39.594 38.460 0.267 0.000 1.173 66 Y HN 0.764 9.355 8.280 0.674 0.093 0.486 67 C N 1.255 120.753 119.300 0.330 0.000 2.727 67 C HA -0.011 4.709 4.460 0.432 0.000 0.401 67 C C 1.274 176.540 174.990 0.461 0.000 1.294 67 C CA -0.981 58.249 59.018 0.353 0.000 2.134 67 C CB 0.478 28.324 27.740 0.177 0.000 2.724 67 C HN 0.126 8.459 8.230 0.171 0.000 0.677 68 V N 3.000 123.222 119.914 0.513 0.000 2.223 68 V HA -0.551 4.118 4.120 0.914 0.000 0.253 68 V C 1.771 178.058 176.094 0.322 0.000 1.061 68 V CA 5.017 67.649 62.300 0.554 0.000 1.035 68 V CB -0.171 31.902 31.823 0.416 0.000 0.653 68 V HN -0.177 8.287 8.190 0.457 0.000 0.454 69 T N -0.158 114.528 114.554 0.220 0.000 2.536 69 T HA -0.481 3.932 4.350 0.105 0.000 0.263 69 T C 1.867 176.631 174.700 0.108 0.000 1.115 69 T CA 4.028 66.206 62.100 0.130 0.000 1.180 69 T CB -0.768 68.159 68.868 0.098 0.000 0.864 69 T HN -0.322 8.049 8.240 0.219 0.000 0.419 70 C N 0.930 120.317 119.300 0.146 0.000 2.375 70 C HA -0.385 4.131 4.460 0.094 0.000 0.274 70 C C 2.161 177.235 174.990 0.139 0.000 1.190 70 C CA 4.576 63.689 59.018 0.158 0.000 1.775 70 C CB -1.509 26.382 27.740 0.252 0.000 2.067 70 C HN -0.379 7.946 8.230 0.158 0.000 0.463 71 H N -0.226 118.880 119.070 0.061 0.000 2.462 71 H HA -0.259 4.360 4.556 0.104 0.000 0.292 71 H C 1.819 177.048 175.328 -0.165 0.000 1.049 71 H CA 3.433 59.426 56.048 -0.092 0.000 1.334 71 H CB -0.089 29.298 29.762 -0.625 0.000 1.404 71 H HN 0.335 8.723 8.280 0.307 0.077 0.544 72 E N -1.956 118.109 120.200 -0.224 0.000 2.152 72 E HA -0.264 3.863 4.350 -0.372 0.000 0.192 72 E C 1.624 178.111 176.600 -0.188 0.000 0.983 72 E CA 2.793 59.061 56.400 -0.221 0.000 0.818 72 E CB -0.221 29.464 29.700 -0.025 0.000 0.758 72 E HN 0.441 8.536 8.360 -0.009 0.259 0.467 73 T N -2.850 111.625 114.554 -0.132 0.000 3.039 73 T HA 0.003 4.287 4.350 -0.109 0.000 0.250 73 T C 0.927 175.521 174.700 -0.177 0.000 1.052 73 T CA 1.711 63.740 62.100 -0.118 0.000 1.125 73 T CB 0.528 69.356 68.868 -0.067 0.000 0.908 73 T HN -0.126 8.044 8.240 -0.091 0.015 0.473 74 K N 0.570 120.832 120.400 -0.230 0.000 1.980 74 K HA -0.165 3.950 4.320 -0.341 0.000 0.208 74 K C 1.332 177.599 176.600 -0.555 0.000 1.043 74 K CA 2.443 58.483 56.287 -0.413 0.000 0.938 74 K CB 0.166 32.357 32.500 -0.514 0.000 0.724 74 K HN 0.099 8.133 8.250 -0.176 0.110 0.438 75 F N -2.842 116.902 119.950 -0.343 0.000 2.204 75 F HA -0.047 4.345 4.527 -0.225 0.000 0.276 75 F C -0.062 175.529 175.800 -0.349 0.000 1.085 75 F CA 1.495 59.292 58.000 -0.337 0.000 1.160 75 F CB 0.899 39.679 39.000 -0.367 0.000 1.091 75 F HN -0.795 7.312 8.300 -0.322 0.000 0.522 76 A N -0.714 121.907 122.820 -0.332 0.000 2.577 76 A HA -0.259 3.968 4.320 -0.155 0.000 0.233 76 A C -0.648 176.844 177.584 -0.153 0.000 1.076 76 A CA 0.615 52.499 52.037 -0.254 0.000 0.767 76 A CB 0.223 19.018 19.000 -0.343 0.000 1.017 76 A HN -0.441 7.292 8.150 -0.695 0.000 0.511 77 S N 0.054 115.699 115.700 -0.091 0.000 2.626 77 S HA -0.122 4.306 4.470 -0.071 0.000 0.257 77 S C 0.840 175.403 174.600 -0.061 0.000 1.288 77 S CA 0.498 58.658 58.200 -0.065 0.000 0.980 77 S CB 0.651 63.828 63.200 -0.039 0.000 0.975 77 S HN -0.009 8.257 8.310 -0.072 0.000 0.577 78 G N -1.717 107.056 108.800 -0.046 0.000 2.402 78 G HA2 0.007 3.952 3.960 -0.026 0.000 0.301 78 G HA3 0.007 3.942 3.960 -0.042 0.000 0.301 78 G C -3.009 171.873 174.900 -0.029 0.000 1.615 78 G CA -0.361 44.718 45.100 -0.036 0.000 0.889 78 G HN -0.398 7.867 8.290 -0.042 0.000 0.647 79 P HA 0.291 4.700 4.420 -0.017 0.000 0.268 79 P C -0.506 176.783 177.300 -0.019 0.000 1.282 79 P CA -0.449 62.641 63.100 -0.017 0.000 0.880 79 P CB 0.396 32.090 31.700 -0.010 0.000 0.971 80 S N 4.991 120.677 115.700 -0.022 0.000 2.356 80 S HA -0.251 4.204 4.470 -0.025 0.000 0.223 80 S C 0.694 175.284 174.600 -0.017 0.000 1.032 80 S CA 1.420 59.607 58.200 -0.023 0.000 1.005 80 S CB -0.116 63.069 63.200 -0.026 0.000 0.867 80 S HN 0.168 8.464 8.310 -0.023 0.000 0.449 81 S N 2.168 117.860 115.700 -0.014 0.000 2.464 81 S HA 0.180 4.643 4.470 -0.011 0.000 0.313 81 S C -0.116 174.479 174.600 -0.008 0.000 1.078 81 S CA -0.454 57.739 58.200 -0.011 0.000 1.096 81 S CB -0.196 62.998 63.200 -0.010 0.000 1.032 81 S HN -0.468 7.832 8.310 -0.015 0.000 0.498 82 G N 0.000 108.796 108.800 -0.007 0.000 5.446 82 G HA2 0.000 nan 3.960 nan 0.000 0.244 82 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 82 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 82 G HN 0.000 8.285 8.290 -0.008 0.000 0.925