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 1whk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEGT VKLHEGSQVL LTSSNEMATV RYVGPTDFAS GIWLGLELRS DATA SEQUENCE AKGKNDGAVG DKRYFTCKPN YGVLVRPSRV TYRGISGPSS 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 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 S N 2.376 118.074 115.700 -0.003 0.000 2.599 2 S HA 0.161 4.630 4.470 -0.002 0.000 0.269 2 S C -0.240 174.360 174.600 -0.001 0.000 1.135 2 S CA 0.201 58.401 58.200 -0.002 0.000 1.027 2 S CB 1.255 64.455 63.200 -0.000 0.000 1.129 2 S HN -0.270 8.038 8.310 -0.003 0.000 0.458 3 S N 3.766 119.465 115.700 -0.001 0.000 3.635 3 S HA -0.181 4.289 4.470 0.000 0.000 0.328 3 S C -0.641 173.959 174.600 -0.001 0.000 1.135 3 S CA 0.617 58.817 58.200 -0.000 0.000 0.942 3 S CB -0.138 63.062 63.200 0.000 0.000 0.930 3 S HN 0.433 8.742 8.310 -0.001 0.000 0.512 4 G N -3.083 105.717 108.800 -0.001 0.000 2.898 4 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.267 4 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.267 4 G C -0.737 174.162 174.900 -0.001 0.000 1.061 4 G CA 0.077 45.177 45.100 -0.001 0.000 1.230 4 G HN 0.006 8.273 8.290 -0.002 0.022 0.569 5 S N 0.990 116.689 115.700 -0.002 0.000 3.429 5 S HA -0.032 4.437 4.470 -0.002 0.000 0.237 5 S C -0.149 174.449 174.600 -0.003 0.000 1.037 5 S CA 0.506 58.704 58.200 -0.002 0.000 0.806 5 S CB 1.953 65.152 63.200 -0.002 0.000 0.882 5 S HN 0.143 8.451 8.310 -0.003 0.000 0.556 6 S N 1.234 116.932 115.700 -0.003 0.000 2.756 6 S HA 0.177 4.645 4.470 -0.003 0.000 0.303 6 S C -0.438 174.159 174.600 -0.005 0.000 1.135 6 S CA 0.227 58.425 58.200 -0.004 0.000 1.066 6 S CB 0.516 63.714 63.200 -0.004 0.000 1.008 6 S HN -0.257 8.051 8.310 -0.003 0.000 0.482 7 G N 3.706 112.503 108.800 -0.005 0.000 2.148 7 G HA2 -0.216 3.740 3.960 -0.006 0.000 0.157 7 G HA3 -0.216 3.740 3.960 -0.006 0.000 0.157 7 G C -0.780 174.117 174.900 -0.005 0.000 1.012 7 G CA -0.275 44.822 45.100 -0.005 0.000 0.677 7 G HN 0.308 8.596 8.290 -0.004 0.000 0.506 8 E N -1.383 118.815 120.200 -0.003 0.000 9.227 8 E HA -0.293 4.056 4.350 -0.001 0.000 0.395 8 E C -0.991 175.609 176.600 -0.000 0.000 1.429 8 E CA 0.621 57.020 56.400 -0.002 0.000 2.482 8 E CB 0.223 29.921 29.700 -0.002 0.000 1.056 8 E HN -0.246 8.112 8.360 -0.003 0.000 0.417 9 G N -1.309 107.493 108.800 0.003 0.000 2.618 9 G HA2 0.147 4.111 3.960 0.006 0.000 0.289 9 G HA3 0.147 4.111 3.960 0.007 0.000 0.289 9 G C -0.666 174.244 174.900 0.016 0.000 1.493 9 G CA 0.062 45.167 45.100 0.008 0.000 1.133 9 G HN 0.019 8.311 8.290 0.003 0.000 0.578 10 T N 2.170 116.738 114.554 0.022 0.000 3.284 10 T HA 0.034 4.405 4.350 0.036 0.000 0.249 10 T C 0.305 175.048 174.700 0.072 0.000 0.944 10 T CA -1.112 61.011 62.100 0.038 0.000 0.919 10 T CB 0.180 69.064 68.868 0.026 0.000 1.089 10 T HN 0.046 8.296 8.240 0.017 0.000 0.576 11 V N 3.719 123.667 119.914 0.058 0.000 2.338 11 V HA 0.014 4.184 4.120 0.083 0.000 0.255 11 V C -0.783 175.358 176.094 0.078 0.000 1.082 11 V CA 0.218 62.556 62.300 0.063 0.000 0.951 11 V CB -0.178 31.661 31.823 0.027 0.000 1.102 11 V HN -0.283 7.833 8.190 0.038 0.098 0.489 12 K N 8.958 129.437 120.400 0.132 0.000 2.602 12 K HA 0.234 4.621 4.320 0.111 0.000 0.201 12 K C -1.676 174.974 176.600 0.083 0.000 1.070 12 K CA -0.681 55.692 56.287 0.145 0.000 1.026 12 K CB -0.105 32.524 32.500 0.215 0.000 1.534 12 K HN 0.235 8.601 8.250 0.193 0.000 0.560 13 L N 0.719 121.970 121.223 0.047 0.000 2.516 13 L HA 0.364 4.635 4.340 -0.114 0.000 0.267 13 L C -0.375 176.521 176.870 0.044 0.000 0.957 13 L CA 0.073 54.882 54.840 -0.052 0.000 0.860 13 L CB 1.849 43.803 42.059 -0.176 0.000 1.265 13 L HN 0.089 8.357 8.230 0.063 0.000 0.403 14 H N -0.156 118.868 119.070 -0.077 0.000 2.176 14 H HA 0.323 4.835 4.556 -0.074 0.000 0.228 14 H C -0.299 174.994 175.328 -0.059 0.000 0.879 14 H CA -0.942 55.068 56.048 -0.064 0.000 1.027 14 H CB 1.868 31.604 29.762 -0.042 0.000 1.356 14 H HN 0.701 8.753 8.280 -0.380 0.000 0.425 15 E N -1.650 118.213 120.200 -0.562 0.000 2.389 15 E HA -0.039 4.190 4.350 -0.201 0.000 0.281 15 E C -0.551 175.834 176.600 -0.358 0.000 1.111 15 E CA 0.171 56.394 56.400 -0.296 0.000 0.869 15 E CB 2.371 32.025 29.700 -0.077 0.000 1.259 15 E HN -0.456 7.022 8.360 -1.471 0.000 0.434 16 G N 2.778 111.474 108.800 -0.173 0.000 2.225 16 G HA2 -0.437 3.480 3.960 -0.072 0.000 0.267 16 G HA3 -0.437 3.470 3.960 -0.090 0.000 0.267 16 G C -0.657 174.154 174.900 -0.149 0.000 1.024 16 G CA 1.201 46.228 45.100 -0.120 0.000 0.784 16 G HN 0.275 8.496 8.290 -0.114 0.000 0.507 17 S N -1.268 114.312 115.700 -0.200 0.000 2.722 17 S HA 0.207 4.599 4.470 -0.131 0.000 0.292 17 S C -1.617 172.909 174.600 -0.123 0.000 1.135 17 S CA -0.368 57.723 58.200 -0.183 0.000 1.003 17 S CB 2.716 65.739 63.200 -0.295 0.000 1.067 17 S HN -0.562 7.591 8.310 -0.216 0.028 0.546 18 Q N 1.727 121.478 119.800 -0.081 0.000 2.330 18 Q HA 0.556 4.999 4.340 -0.055 -0.136 0.269 18 Q C -1.279 174.715 176.000 -0.010 0.000 1.022 18 Q CA -1.118 54.662 55.803 -0.037 0.000 0.796 18 Q CB 2.438 31.178 28.738 0.003 0.000 1.271 18 Q HN 0.197 8.431 8.270 -0.060 0.000 0.450 19 V N -1.320 118.582 119.914 -0.021 0.000 2.876 19 V HA 0.642 4.957 4.120 0.121 -0.122 0.312 19 V C -2.656 173.455 176.094 0.028 0.000 1.085 19 V CA -2.618 59.697 62.300 0.025 0.000 0.945 19 V CB 3.028 34.826 31.823 -0.041 0.000 1.017 19 V HN 0.616 8.783 8.190 -0.039 0.000 0.428 20 L N 3.582 124.838 121.223 0.054 0.000 2.322 20 L HA 0.401 4.750 4.340 0.015 0.000 0.281 20 L C -1.155 175.732 176.870 0.028 0.000 1.014 20 L CA -1.908 52.950 54.840 0.031 0.000 0.815 20 L CB 2.853 44.930 42.059 0.030 0.000 1.247 20 L HN 0.535 8.709 8.230 0.094 0.112 0.421 21 L N 4.380 125.613 121.223 0.015 0.000 2.456 21 L HA -0.116 4.236 4.340 0.020 0.000 0.272 21 L C 0.418 177.298 176.870 0.016 0.000 1.189 21 L CA 0.781 55.630 54.840 0.016 0.000 0.846 21 L CB 0.158 42.224 42.059 0.012 0.000 1.111 21 L HN -0.214 8.020 8.230 0.008 0.000 0.475 22 T N 1.630 116.193 114.554 0.016 0.000 3.287 22 T HA 0.106 4.463 4.350 0.011 0.000 0.253 22 T C -0.056 174.650 174.700 0.010 0.000 0.975 22 T CA 1.057 63.164 62.100 0.012 0.000 0.912 22 T CB -0.282 68.593 68.868 0.011 0.000 1.071 22 T HN 0.513 8.764 8.240 0.018 0.000 0.578 23 S N -0.395 115.312 115.700 0.011 0.000 3.364 23 S HA -0.011 4.465 4.470 0.009 0.000 0.257 23 S C -0.330 174.276 174.600 0.008 0.000 1.098 23 S CA 1.466 59.673 58.200 0.011 0.000 0.888 23 S CB 0.503 63.713 63.200 0.017 0.000 0.925 23 S HN -0.390 7.827 8.310 0.012 0.099 0.442 24 S N 0.987 116.692 115.700 0.008 0.000 2.503 24 S HA 0.086 4.557 4.470 0.002 0.000 0.217 24 S C -0.681 173.918 174.600 -0.001 0.000 0.999 24 S CA 0.707 58.908 58.200 0.003 0.000 0.914 24 S CB 0.199 63.400 63.200 0.001 0.000 0.782 24 S HN -0.092 8.224 8.310 0.010 0.000 0.520 25 N N -0.619 118.081 118.700 0.001 0.000 2.726 25 N HA -0.360 4.508 4.740 0.002 -0.127 0.253 25 N C -2.235 173.272 175.510 -0.005 0.000 1.059 25 N CA 1.164 54.214 53.050 -0.001 0.000 0.701 25 N CB -0.683 37.803 38.487 -0.002 0.000 0.899 25 N HN -0.327 8.056 8.380 0.004 0.000 0.548 26 E N -2.386 117.810 120.200 -0.007 0.000 2.274 26 E HA 0.167 4.509 4.350 -0.015 0.000 0.269 26 E C -0.641 175.950 176.600 -0.014 0.000 0.891 26 E CA -1.126 55.265 56.400 -0.014 0.000 0.784 26 E CB 2.908 32.594 29.700 -0.023 0.000 1.225 26 E HN -0.128 8.231 8.360 -0.003 0.000 0.412 27 M N 4.135 123.726 119.600 -0.014 0.000 2.252 27 M HA -0.171 4.438 4.480 -0.005 -0.132 0.321 27 M C -0.416 175.867 176.300 -0.028 0.000 1.070 27 M CA 1.514 56.806 55.300 -0.013 0.000 1.143 27 M CB 0.687 33.281 32.600 -0.009 0.000 1.498 27 M HN 0.505 8.787 8.290 -0.013 0.000 0.445 28 A N -0.164 122.636 122.820 -0.034 0.000 2.517 28 A HA 0.434 4.715 4.320 -0.064 0.000 0.297 28 A C -2.191 175.352 177.584 -0.067 0.000 1.050 28 A CA -0.445 51.556 52.037 -0.060 0.000 0.694 28 A CB 3.744 22.702 19.000 -0.070 0.000 1.277 28 A HN 0.402 8.537 8.150 -0.025 0.000 0.400 29 T N 5.625 120.131 114.554 -0.080 0.000 2.817 29 T HA 0.319 4.772 4.350 -0.068 -0.144 0.293 29 T C -0.048 174.596 174.700 -0.094 0.000 0.964 29 T CA 0.162 62.217 62.100 -0.075 0.000 1.085 29 T CB 0.614 69.450 68.868 -0.054 0.000 0.921 29 T HN -0.103 8.085 8.240 -0.087 0.000 0.502 30 V N 7.301 127.161 119.914 -0.090 0.000 2.455 30 V HA -0.181 3.902 4.120 -0.062 0.000 0.273 30 V C -0.501 175.576 176.094 -0.028 0.000 1.045 30 V CA 0.483 62.739 62.300 -0.075 0.000 0.976 30 V CB -1.221 30.529 31.823 -0.121 0.000 0.993 30 V HN 0.219 8.350 8.190 -0.098 0.000 0.475 31 R N 6.355 126.885 120.500 0.050 0.000 2.119 31 R HA 0.111 4.502 4.340 0.085 0.000 0.202 31 R C -0.117 176.321 176.300 0.231 0.000 1.114 31 R CA 0.392 56.577 56.100 0.142 0.000 1.089 31 R CB 1.620 32.059 30.300 0.230 0.000 1.000 31 R HN 0.711 8.904 8.270 0.055 0.110 0.487 32 Y N -0.574 119.842 120.300 0.192 0.000 2.549 32 Y HA 0.072 4.731 4.550 0.180 0.000 0.339 32 Y C -1.908 174.092 175.900 0.167 0.000 1.053 32 Y CA -0.306 57.930 58.100 0.226 0.000 1.105 32 Y CB 2.915 41.620 38.460 0.408 0.000 1.258 32 Y HN -0.639 7.885 8.280 0.407 0.000 0.478 33 V N 2.853 122.475 119.914 -0.488 0.000 2.752 33 V HA 0.536 4.873 4.120 0.076 -0.172 0.302 33 V C -1.005 174.909 176.094 -0.301 0.000 1.133 33 V CA -0.791 61.390 62.300 -0.198 0.000 0.919 33 V CB 3.392 35.136 31.823 -0.131 0.000 1.026 33 V HN 0.023 7.369 8.190 -1.407 0.000 0.429 34 G N 5.811 114.666 108.800 0.093 0.000 2.369 34 G HA2 -0.071 3.942 3.960 0.089 0.000 0.295 34 G HA3 -0.071 3.962 3.960 0.123 0.000 0.295 34 G C -3.740 171.374 174.900 0.355 0.000 1.298 34 G CA -0.152 45.052 45.100 0.173 0.000 0.940 34 G HN 0.056 8.464 8.290 0.196 0.000 0.536 35 P HA 0.519 5.335 4.420 0.252 -0.245 0.274 35 P C -0.417 177.055 177.300 0.288 0.000 1.231 35 P CA -0.671 62.579 63.100 0.250 0.000 0.790 35 P CB 1.172 32.959 31.700 0.146 0.000 0.951 36 T N -2.680 111.971 114.554 0.162 0.000 2.937 36 T HA 0.219 4.685 4.350 0.193 0.000 0.283 36 T C -0.360 174.277 174.700 -0.105 0.000 1.012 36 T CA -1.861 60.222 62.100 -0.027 0.000 0.997 36 T CB 2.888 71.358 68.868 -0.664 0.000 1.136 36 T HN -0.307 8.042 8.240 0.181 0.000 0.551 37 D N -0.225 120.137 120.400 -0.062 0.000 2.379 37 D HA 0.134 4.761 4.640 -0.021 0.000 0.218 37 D C 1.248 177.529 176.300 -0.031 0.000 1.006 37 D CA 1.940 55.931 54.000 -0.015 0.000 0.893 37 D CB 1.153 41.982 40.800 0.048 0.000 1.019 37 D HN 0.115 8.530 8.370 0.074 0.000 0.503 38 F N -1.347 118.596 119.950 -0.012 0.000 2.293 38 F HA 0.109 4.620 4.527 -0.027 0.000 0.297 38 F C -0.362 175.421 175.800 -0.028 0.000 1.089 38 F CA -0.054 57.921 58.000 -0.041 0.000 1.377 38 F CB -0.028 38.919 39.000 -0.089 0.000 1.051 38 F HN -0.086 8.238 8.300 0.041 0.000 0.511 39 A N -0.928 121.399 122.820 -0.821 0.000 2.387 39 A HA 0.274 4.535 4.320 -0.099 0.000 0.298 39 A C -1.566 175.926 177.584 -0.153 0.000 1.165 39 A CA -1.140 50.672 52.037 -0.374 0.000 0.814 39 A CB 2.243 21.010 19.000 -0.388 0.000 1.357 39 A HN -0.744 6.496 8.150 -1.485 0.019 0.443 40 S N -0.248 115.467 115.700 0.025 0.000 2.512 40 S HA 0.055 4.535 4.470 0.017 0.000 0.291 40 S C -0.647 174.000 174.600 0.077 0.000 1.151 40 S CA -0.449 57.776 58.200 0.042 0.000 1.120 40 S CB -0.880 62.339 63.200 0.031 0.000 1.029 40 S HN 0.075 8.429 8.310 0.073 0.000 0.485 41 G N 2.512 111.370 108.800 0.098 0.000 2.337 41 G HA2 -0.110 3.839 3.960 -0.018 0.000 0.298 41 G HA3 -0.110 3.806 3.960 -0.074 0.000 0.298 41 G C -3.128 171.781 174.900 0.014 0.000 1.335 41 G CA -0.026 45.078 45.100 0.006 0.000 0.875 41 G HN -0.519 7.836 8.290 0.107 0.000 0.579 42 I N -0.456 120.025 120.570 -0.149 0.000 2.581 42 I HA -0.149 4.209 4.170 0.105 -0.125 0.288 42 I C -0.466 175.460 176.117 -0.318 0.000 1.047 42 I CA -1.475 59.776 61.300 -0.083 0.000 1.374 42 I CB 0.052 38.007 38.000 -0.075 0.000 1.423 42 I HN 0.059 8.155 8.210 -0.190 0.000 0.549 43 W N 2.927 124.246 121.300 0.032 0.000 3.039 43 W HA 0.304 5.082 4.660 0.012 -0.111 0.354 43 W C -1.987 174.576 176.519 0.074 0.000 1.206 43 W CA -1.278 56.081 57.345 0.023 0.000 1.134 43 W CB 4.014 33.453 29.460 -0.035 0.000 1.493 43 W HN 0.560 8.811 8.180 0.310 0.115 0.591 44 L N -1.864 119.563 121.223 0.340 0.000 2.457 44 L HA 0.655 5.346 4.340 0.277 -0.185 0.266 44 L C -0.261 176.743 176.870 0.223 0.000 0.979 44 L CA -1.058 53.921 54.840 0.233 0.000 0.857 44 L CB 1.923 44.037 42.059 0.092 0.000 1.213 44 L HN 0.064 8.549 8.230 0.425 0.000 0.418 45 G N 2.782 111.787 108.800 0.342 0.000 2.428 45 G HA2 -0.091 4.143 3.960 0.457 0.000 0.290 45 G HA3 -0.091 4.324 3.960 0.760 0.000 0.290 45 G C -1.194 173.699 174.900 -0.012 0.000 0.996 45 G CA 0.540 45.891 45.100 0.418 0.000 1.406 45 G HN 0.079 8.563 8.290 0.503 0.108 0.445 46 L N 4.917 125.949 121.223 -0.318 0.000 2.399 46 L HA 0.760 5.178 4.340 -0.272 -0.241 0.265 46 L C 0.167 176.489 176.870 -0.913 0.000 1.089 46 L CA -1.014 53.569 54.840 -0.429 0.000 0.802 46 L CB 2.127 44.057 42.059 -0.214 0.000 1.180 46 L HN 0.024 8.149 8.230 -0.175 0.000 0.454 47 E N 0.247 120.145 120.200 -0.504 0.000 2.281 47 E HA 0.263 4.313 4.350 -0.499 0.000 0.266 47 E C -1.724 174.794 176.600 -0.137 0.000 0.893 47 E CA -0.876 55.294 56.400 -0.383 0.000 0.798 47 E CB 3.070 32.629 29.700 -0.235 0.000 1.245 47 E HN -0.164 8.014 8.360 -0.303 0.000 0.410 48 L N 4.598 125.779 121.223 -0.069 0.000 2.431 48 L HA 0.190 4.500 4.340 -0.051 0.000 0.260 48 L C -0.525 176.361 176.870 0.028 0.000 1.098 48 L CA -0.755 54.060 54.840 -0.042 0.000 0.800 48 L CB 0.956 42.964 42.059 -0.084 0.000 1.210 48 L HN -0.513 7.682 8.230 -0.059 0.000 0.465 49 R N 0.096 120.591 120.500 -0.008 0.000 2.978 49 R HA 0.072 4.493 4.340 0.136 0.000 0.298 49 R C -1.023 175.247 176.300 -0.051 0.000 1.296 49 R CA 0.259 56.383 56.100 0.040 0.000 1.181 49 R CB -0.499 29.816 30.300 0.024 0.000 1.348 49 R HN 0.394 8.641 8.270 -0.040 0.000 0.585 50 S N -2.879 112.621 115.700 -0.332 0.000 2.656 50 S HA 0.035 4.092 4.470 -0.688 0.000 0.265 50 S C -2.263 171.507 174.600 -1.384 0.000 1.110 50 S CA -0.338 57.426 58.200 -0.726 0.000 0.821 50 S CB 1.618 64.628 63.200 -0.316 0.000 1.099 50 S HN -0.547 7.485 8.310 -0.298 0.099 0.471 51 A N 1.749 123.909 122.820 -1.100 0.000 2.807 51 A HA 0.266 4.324 4.320 -0.755 -0.192 0.307 51 A C -0.308 177.111 177.584 -0.275 0.000 1.532 51 A CA -0.045 51.609 52.037 -0.639 0.000 1.215 51 A CB -0.992 17.898 19.000 -0.183 0.000 1.127 51 A HN 0.467 8.189 8.150 -0.713 0.000 0.543 52 K N 2.227 122.493 120.400 -0.223 0.000 3.054 52 K HA 0.175 4.444 4.320 -0.084 0.000 0.203 52 K C -0.986 175.581 176.600 -0.055 0.000 1.126 52 K CA -0.380 55.839 56.287 -0.112 0.000 1.023 52 K CB 0.699 33.130 32.500 -0.115 0.000 0.722 52 K HN -0.021 8.066 8.250 -0.272 0.000 0.441 53 G N -0.646 108.143 108.800 -0.019 0.000 3.166 53 G HA2 0.389 4.355 3.960 0.011 0.000 0.267 53 G HA3 0.389 4.539 3.960 0.045 -0.163 0.267 53 G C -1.707 173.216 174.900 0.038 0.000 1.256 53 G CA -0.338 44.776 45.100 0.022 0.000 0.859 53 G HN -0.479 7.801 8.290 -0.018 0.000 0.590 54 K N -1.781 118.648 120.400 0.049 0.000 2.895 54 K HA 0.219 4.556 4.320 0.028 0.000 0.200 54 K C -1.519 175.092 176.600 0.018 0.000 1.133 54 K CA -0.297 56.006 56.287 0.026 0.000 1.060 54 K CB 1.087 33.589 32.500 0.004 0.000 0.735 54 K HN -0.076 8.212 8.250 0.063 0.000 0.451 55 N N -0.648 118.097 118.700 0.075 0.000 2.321 55 N HA 0.260 4.985 4.740 -0.025 0.000 0.290 55 N C -2.168 173.394 175.510 0.086 0.000 1.212 55 N CA -1.405 51.683 53.050 0.063 0.000 0.767 55 N CB 3.785 42.370 38.487 0.164 0.000 1.494 55 N HN -0.698 7.753 8.380 0.119 0.000 0.479 56 D N -1.542 118.848 120.400 -0.015 0.000 2.643 56 D HA 0.234 4.891 4.640 0.029 0.000 0.244 56 D C 0.542 176.778 176.300 -0.106 0.000 1.257 56 D CA -1.139 52.842 54.000 -0.030 0.000 0.831 56 D CB 0.256 41.019 40.800 -0.062 0.000 1.043 56 D HN 0.451 8.773 8.370 -0.080 0.000 0.488 57 G N -2.691 106.001 108.800 -0.181 0.000 2.420 57 G HA2 -0.343 3.227 3.960 -0.650 0.000 0.221 57 G HA3 -0.343 3.454 3.960 -0.272 0.000 0.221 57 G C -2.322 172.038 174.900 -0.900 0.000 1.117 57 G CA 0.370 45.151 45.100 -0.532 0.000 0.657 57 G HN 0.524 8.714 8.290 -0.034 0.080 0.512 58 A N -0.744 121.781 122.820 -0.491 0.000 2.515 58 A HA 0.378 4.393 4.320 -0.508 0.000 0.296 58 A C -2.236 175.174 177.584 -0.289 0.000 1.094 58 A CA -0.982 50.799 52.037 -0.427 0.000 0.718 58 A CB 3.470 22.248 19.000 -0.371 0.000 1.307 58 A HN -1.046 6.813 8.150 -0.338 0.088 0.408 59 V N 0.253 120.022 119.914 -0.243 0.000 2.447 59 V HA 0.275 4.253 4.120 -0.237 0.000 0.292 59 V C 0.585 176.587 176.094 -0.153 0.000 1.021 59 V CA -1.928 60.236 62.300 -0.227 0.000 0.850 59 V CB 1.010 32.582 31.823 -0.420 0.000 1.005 59 V HN -0.387 7.614 8.190 -0.315 0.000 0.426 60 G N 9.245 117.964 108.800 -0.135 0.000 2.514 60 G HA2 -0.365 3.556 3.960 -0.066 0.000 0.265 60 G HA3 -0.365 3.587 3.960 -0.014 0.000 0.265 60 G C -0.658 174.182 174.900 -0.099 0.000 1.150 60 G CA 0.835 45.891 45.100 -0.074 0.000 0.959 60 G HN 0.359 8.558 8.290 -0.151 0.000 0.556 61 D N 4.369 124.722 120.400 -0.079 0.000 2.615 61 D HA 0.159 4.733 4.640 -0.110 0.000 0.236 61 D C -1.584 174.622 176.300 -0.156 0.000 1.233 61 D CA -0.033 53.907 54.000 -0.100 0.000 0.829 61 D CB 0.211 40.976 40.800 -0.058 0.000 1.024 61 D HN 0.276 8.624 8.370 -0.036 0.000 0.490 62 K N -0.042 120.199 120.400 -0.266 0.000 2.507 62 K HA 0.224 4.334 4.320 -0.351 0.000 0.251 62 K C -2.201 173.907 176.600 -0.821 0.000 0.943 62 K CA -0.061 55.940 56.287 -0.477 0.000 0.794 62 K CB 2.333 34.550 32.500 -0.473 0.000 1.188 62 K HN -0.743 7.270 8.250 -0.253 0.086 0.428 63 R N 5.247 125.333 120.500 -0.690 0.000 2.265 63 R HA 0.032 3.979 4.340 -0.656 0.000 0.319 63 R C -0.349 175.510 176.300 -0.735 0.000 1.006 63 R CA 0.179 55.901 56.100 -0.630 0.000 0.880 63 R CB 0.508 30.628 30.300 -0.301 0.000 1.077 63 R HN 0.464 8.443 8.270 -0.485 0.000 0.454 64 Y N 2.252 122.358 120.300 -0.323 0.000 2.581 64 Y HA 0.179 4.650 4.550 -0.131 0.000 0.271 64 Y C -0.155 175.892 175.900 0.244 0.000 1.100 64 Y CA 0.796 58.833 58.100 -0.104 0.000 1.281 64 Y CB 2.083 40.521 38.460 -0.037 0.000 1.237 64 Y HN -0.158 7.757 8.280 -0.608 0.000 0.514 65 F N -6.185 113.846 119.950 0.136 0.000 2.978 65 F HA 0.203 4.789 4.527 0.098 0.000 0.324 65 F C -2.174 173.652 175.800 0.043 0.000 1.157 65 F CA -0.848 57.212 58.000 0.101 0.000 0.879 65 F CB 0.561 39.633 39.000 0.121 0.000 1.364 65 F HN -0.565 7.431 8.300 -0.508 0.000 0.465 66 T N 2.381 117.098 114.554 0.271 0.000 2.890 66 T HA 0.309 4.668 4.350 0.016 0.000 0.295 66 T C -1.298 173.503 174.700 0.168 0.000 0.993 66 T CA -1.062 61.109 62.100 0.117 0.000 0.979 66 T CB 0.507 69.404 68.868 0.048 0.000 0.967 66 T HN -0.070 8.536 8.240 0.368 -0.145 0.441 67 C N 3.158 122.531 119.300 0.120 0.000 3.295 67 C HA 0.188 4.638 4.460 -0.017 0.000 0.341 67 C C -2.339 172.556 174.990 -0.158 0.000 1.418 67 C CA -3.321 55.720 59.018 0.037 0.000 1.240 67 C CB 2.524 30.394 27.740 0.216 0.000 1.562 67 C HN 0.215 8.487 8.230 0.069 0.000 0.457 68 K N 0.042 120.093 120.400 -0.581 0.000 2.234 68 K HA 0.042 4.104 4.320 -0.430 0.000 0.251 68 K C -2.185 174.211 176.600 -0.339 0.000 1.011 68 K CA -0.329 55.496 56.287 -0.770 0.000 0.889 68 K CB -0.108 31.365 32.500 -1.711 0.000 1.011 68 K HN 0.351 8.142 8.250 -0.765 0.000 0.505 69 P HA -0.183 4.254 4.420 0.028 0.000 0.262 69 P C -1.352 176.086 177.300 0.231 0.000 1.199 69 P CA 1.097 64.226 63.100 0.048 0.000 0.763 69 P CB 0.064 31.780 31.700 0.027 0.000 0.790 70 N N -1.447 117.372 118.700 0.200 0.000 2.746 70 N HA -0.455 4.537 4.740 0.146 -0.165 0.250 70 N C -0.982 174.707 175.510 0.299 0.000 1.055 70 N CA 1.487 54.656 53.050 0.198 0.000 0.699 70 N CB -2.310 36.250 38.487 0.123 0.000 0.919 70 N HN 0.317 8.693 8.380 0.134 0.085 0.548 71 Y N -2.071 118.273 120.300 0.073 0.000 2.576 71 Y HA 0.346 5.107 4.550 0.032 -0.191 0.282 71 Y C 1.388 177.312 175.900 0.040 0.000 1.139 71 Y CA 1.243 59.377 58.100 0.057 0.000 1.265 71 Y CB 2.076 40.577 38.460 0.068 0.000 1.376 71 Y HN -0.647 7.875 8.280 0.403 0.000 0.511 72 G N -3.826 105.141 108.800 0.278 0.000 2.522 72 G HA2 0.236 4.116 3.960 -0.134 0.000 0.304 72 G HA3 0.236 4.163 3.960 -0.236 -0.108 0.304 72 G C -2.801 172.152 174.900 0.088 0.000 1.210 72 G CA -1.227 43.875 45.100 0.004 0.000 0.960 72 G HN -0.593 7.962 8.290 0.441 0.000 0.497 73 V N -4.928 114.955 119.914 -0.053 0.000 3.159 73 V HA 0.485 4.680 4.120 0.126 0.000 0.308 73 V C -1.942 174.202 176.094 0.083 0.000 1.190 73 V CA -2.660 59.677 62.300 0.062 0.000 1.037 73 V CB 3.792 35.634 31.823 0.031 0.000 1.060 73 V HN -0.584 7.434 8.190 -0.287 0.000 0.437 74 L N 2.236 123.532 121.223 0.122 0.000 2.319 74 L HA 0.422 4.884 4.340 0.203 0.000 0.281 74 L C -1.072 176.080 176.870 0.469 0.000 1.005 74 L CA -1.131 53.826 54.840 0.195 0.000 0.828 74 L CB 1.851 43.870 42.059 -0.066 0.000 1.227 74 L HN 0.035 8.320 8.230 0.093 0.000 0.415 75 V N 0.316 120.525 119.914 0.491 0.000 3.160 75 V HA 0.539 4.964 4.120 0.507 0.000 0.310 75 V C -2.139 174.019 176.094 0.108 0.000 1.181 75 V CA -3.062 59.451 62.300 0.355 0.000 1.047 75 V CB 4.285 36.197 31.823 0.148 0.000 1.068 75 V HN -0.051 8.355 8.190 0.359 0.000 0.441 76 R N -0.319 120.059 120.500 -0.205 0.000 2.536 76 R HA 0.381 4.540 4.340 -0.301 0.000 0.279 76 R C -0.739 175.477 176.300 -0.141 0.000 1.001 76 R CA -2.650 53.261 56.100 -0.314 0.000 1.027 76 R CB -0.376 29.608 30.300 -0.527 0.000 1.096 76 R HN 0.285 8.438 8.270 -0.195 0.000 0.502 77 P HA -0.290 4.107 4.420 -0.038 0.000 0.214 77 P C 1.570 178.855 177.300 -0.025 0.000 1.169 77 P CA 2.994 66.064 63.100 -0.050 0.000 0.908 77 P CB 0.001 31.676 31.700 -0.042 0.000 0.791 78 S N -4.885 110.783 115.700 -0.054 0.000 2.440 78 S HA -0.247 4.216 4.470 -0.010 0.000 0.238 78 S C 1.025 175.603 174.600 -0.037 0.000 1.010 78 S CA 2.437 60.614 58.200 -0.039 0.000 0.972 78 S CB -0.665 62.498 63.200 -0.061 0.000 0.774 78 S HN 0.174 8.433 8.310 -0.085 0.000 0.501 79 R N -1.427 119.037 120.500 -0.060 0.000 2.276 79 R HA 0.057 4.379 4.340 -0.030 0.000 0.196 79 R C -0.839 175.458 176.300 -0.005 0.000 0.961 79 R CA -0.299 55.777 56.100 -0.039 0.000 1.024 79 R CB 1.069 31.330 30.300 -0.065 0.000 0.940 79 R HN -0.148 7.874 8.270 -0.092 0.193 0.480 80 V N -7.564 112.354 119.914 0.006 0.000 3.158 80 V HA 0.418 4.557 4.120 0.031 0.000 0.315 80 V C -1.455 174.690 176.094 0.086 0.000 1.148 80 V CA -3.137 59.183 62.300 0.034 0.000 1.042 80 V CB 2.990 34.823 31.823 0.016 0.000 1.101 80 V HN -0.219 7.751 8.190 -0.005 0.218 0.448 81 T N -4.302 110.328 114.554 0.126 0.000 2.816 81 T HA 0.290 4.803 4.350 0.271 0.000 0.299 81 T C -2.348 172.549 174.700 0.328 0.000 1.230 81 T CA -1.401 60.820 62.100 0.202 0.000 1.007 81 T CB 2.336 71.251 68.868 0.079 0.000 1.289 81 T HN -0.340 7.956 8.240 0.095 0.000 0.508 82 Y N -2.638 117.655 120.300 -0.011 0.000 2.522 82 Y HA 0.219 4.762 4.550 -0.011 0.000 0.326 82 Y C -1.605 174.291 175.900 -0.007 0.000 1.198 82 Y CA -1.227 56.867 58.100 -0.010 0.000 1.112 82 Y CB 0.507 38.960 38.460 -0.012 0.000 1.342 82 Y HN 0.078 8.384 8.280 0.043 0.000 0.460 83 R N 3.889 124.360 120.500 -0.048 0.000 2.840 83 R HA 0.007 4.252 4.340 -0.158 0.000 0.282 83 R C 0.034 176.237 176.300 -0.163 0.000 1.133 83 R CA 0.137 56.169 56.100 -0.114 0.000 1.208 83 R CB 0.528 30.810 30.300 -0.030 0.000 1.160 83 R HN 0.438 8.745 8.270 0.062 0.000 0.576 84 G N -1.117 107.612 108.800 -0.118 0.000 3.355 84 G HA2 0.157 4.102 3.960 -0.024 0.000 0.198 84 G HA3 0.157 4.035 3.960 -0.136 0.000 0.198 84 G C -0.535 174.340 174.900 -0.042 0.000 1.540 84 G CA -0.239 44.812 45.100 -0.082 0.000 0.796 84 G HN 0.044 8.277 8.290 -0.096 0.000 0.900 85 I N -0.263 120.276 120.570 -0.052 0.000 3.292 85 I HA 0.061 4.215 4.170 -0.027 0.000 0.279 85 I C 0.019 176.126 176.117 -0.017 0.000 1.268 85 I CA 0.171 61.452 61.300 -0.032 0.000 1.342 85 I CB 0.662 38.642 38.000 -0.035 0.000 1.366 85 I HN -0.410 7.756 8.210 -0.074 0.000 0.615 86 S N 3.164 118.858 115.700 -0.011 0.000 2.738 86 S HA 0.006 4.475 4.470 -0.002 0.000 0.216 86 S C 0.537 175.133 174.600 -0.006 0.000 0.968 86 S CA -0.281 57.916 58.200 -0.005 0.000 0.879 86 S CB 1.070 64.269 63.200 -0.001 0.000 0.837 86 S HN 0.039 8.342 8.310 -0.012 0.000 0.622 87 G N 3.040 111.836 108.800 -0.007 0.000 2.828 87 G HA2 -0.153 3.803 3.960 -0.007 0.000 0.463 87 G HA3 -0.153 3.803 3.960 -0.008 0.000 0.463 87 G C -2.877 172.020 174.900 -0.004 0.000 1.394 87 G CA -0.809 44.287 45.100 -0.007 0.000 0.862 87 G HN -0.368 7.917 8.290 -0.007 0.000 0.540 88 P HA 0.132 4.551 4.420 -0.002 0.000 0.261 88 P C -0.406 176.893 177.300 -0.001 0.000 1.183 88 P CA -0.296 62.802 63.100 -0.003 0.000 0.761 88 P CB 0.597 32.295 31.700 -0.003 0.000 0.785 89 S N 2.603 118.303 115.700 -0.000 0.000 2.402 89 S HA -0.153 4.318 4.470 0.001 0.000 0.229 89 S C 0.394 174.994 174.600 0.001 0.000 1.021 89 S CA 1.462 59.663 58.200 0.001 0.000 0.974 89 S CB -0.004 63.197 63.200 0.002 0.000 0.800 89 S HN 0.092 8.402 8.310 -0.000 0.000 0.484 90 S N 1.268 116.968 115.700 0.000 0.000 2.576 90 S HA 0.327 4.798 4.470 0.001 0.000 0.276 90 S C 0.003 174.603 174.600 -0.000 0.000 1.339 90 S CA 0.566 58.766 58.200 0.000 0.000 1.039 90 S CB 0.901 64.101 63.200 -0.000 0.000 0.902 90 S HN -0.027 8.263 8.310 -0.000 0.020 0.516 91 G N 0.000 108.800 108.800 -0.000 0.000 5.446 91 G HA2 0.000 nan 3.960 nan 0.000 0.244 91 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 91 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 91 G HN 0.000 8.290 8.290 0.000 0.000 0.925