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 1pk2_1_A DATA FIRST_RESID 1 DATA SEQUENCE SEGNSDcYFG NGSAYRGTHS LTESGAScLP WNSMILIGKV YTAQNPSAQA DATA SEQUENCE LGLGKHNYcR NPDGDAKPWc HVLKNRRLTW EYcDVPScST 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 S HA 0.000 4.461 4.470 -0.014 0.000 0.327 1 S C 0.000 174.594 174.600 -0.010 0.000 1.055 1 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 1 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 2 E N 0.735 120.932 120.200 -0.006 0.000 3.374 2 E HA -0.370 3.979 4.350 -0.001 0.000 0.375 2 E C -0.045 176.557 176.600 0.003 0.000 1.535 2 E CA 1.687 58.086 56.400 -0.002 0.000 1.664 2 E CB -0.724 28.973 29.700 -0.005 0.000 1.707 2 E HN 0.502 8.858 8.360 -0.007 0.000 0.469 3 G N -0.711 108.091 108.800 0.003 0.000 2.475 3 G HA2 -0.303 3.664 3.960 0.011 0.000 0.220 3 G HA3 -0.303 3.662 3.960 0.008 0.000 0.220 3 G C -0.475 174.432 174.900 0.013 0.000 1.125 3 G CA 0.074 45.179 45.100 0.009 0.000 0.755 3 G HN 0.092 8.382 8.290 0.001 0.000 0.565 4 N N -1.197 117.507 118.700 0.007 0.000 2.642 4 N HA -0.453 4.300 4.740 -0.002 -0.014 0.269 4 N C -1.393 174.130 175.510 0.022 0.000 1.073 4 N CA 0.235 53.291 53.050 0.010 0.000 0.748 4 N CB -0.787 37.711 38.487 0.019 0.000 0.894 4 N HN 0.073 8.372 8.380 0.001 0.081 0.548 5 S N 0.969 116.677 115.700 0.015 0.000 2.506 5 S HA -0.178 4.309 4.470 0.029 0.000 0.291 5 S C -0.245 174.379 174.600 0.040 0.000 1.230 5 S CA 0.910 59.124 58.200 0.023 0.000 1.107 5 S CB 0.307 63.513 63.200 0.010 0.000 0.942 5 S HN 0.077 8.390 8.310 0.004 0.000 0.502 6 D N 3.025 123.463 120.400 0.065 0.000 3.167 6 D HA -0.268 4.452 4.640 0.134 0.000 0.232 6 D C -0.577 175.795 176.300 0.119 0.000 1.231 6 D CA 1.561 55.626 54.000 0.108 0.000 0.845 6 D CB -0.210 40.658 40.800 0.113 0.000 1.157 6 D HN 0.002 8.408 8.370 0.061 0.000 0.576 7 c N -0.297 118.386 118.600 0.138 0.000 3.307 7 c HA 0.534 5.359 4.570 0.218 -0.124 0.350 7 c C -2.534 171.696 174.090 0.234 0.000 1.549 7 c CA -3.390 53.025 56.329 0.143 0.000 1.396 7 c CB 3.986 46.489 42.510 -0.012 0.000 1.970 7 c HN -0.238 8.073 8.230 0.135 0.000 0.441 8 Y N -3.849 116.488 120.300 0.061 0.000 2.625 8 Y HA 0.427 5.049 4.550 0.120 0.000 0.338 8 Y C -2.809 173.136 175.900 0.075 0.000 1.123 8 Y CA -1.840 56.312 58.100 0.087 0.000 1.046 8 Y CB 2.447 40.950 38.460 0.072 0.000 1.299 8 Y HN -0.220 7.935 8.280 -0.208 0.000 0.464 9 F N 0.117 120.038 119.950 -0.047 0.000 2.458 9 F HA 0.548 4.895 4.527 -0.299 0.000 0.336 9 F C 0.001 175.846 175.800 0.075 0.000 1.114 9 F CA -1.445 56.482 58.000 -0.123 0.000 0.987 9 F CB 2.221 41.164 39.000 -0.095 0.000 1.130 9 F HN 0.064 8.547 8.300 0.305 0.000 0.458 10 G N 5.884 114.634 108.800 -0.083 0.000 4.862 10 G HA2 -0.609 3.361 3.960 0.018 0.000 0.344 10 G HA3 -0.609 3.268 3.960 -0.137 0.000 0.344 10 G C -0.321 174.610 174.900 0.051 0.000 1.365 10 G CA 2.227 47.291 45.100 -0.060 0.000 1.066 10 G HN 0.690 8.955 8.290 -0.043 0.000 0.808 11 N N 2.429 121.043 118.700 -0.144 0.000 2.142 11 N HA 0.035 4.864 4.740 -0.019 -0.100 0.233 11 N C 0.371 175.789 175.510 -0.155 0.000 1.335 11 N CA -1.038 51.966 53.050 -0.077 0.000 0.837 11 N CB 1.673 40.110 38.487 -0.083 0.000 1.238 11 N HN 0.048 8.092 8.380 -0.529 0.019 0.501 12 G N 1.287 109.966 108.800 -0.201 0.000 2.395 12 G HA2 -0.387 3.565 3.960 -0.015 0.000 0.300 12 G HA3 -0.387 3.635 3.960 0.103 0.000 0.300 12 G C -0.170 174.693 174.900 -0.061 0.000 0.998 12 G CA 1.420 46.491 45.100 -0.048 0.000 1.046 12 G HN 0.259 8.197 8.290 -0.388 0.119 0.513 13 S N -0.170 115.439 115.700 -0.151 0.000 2.325 13 S HA -0.205 4.237 4.470 -0.048 0.000 0.213 13 S C 0.918 175.546 174.600 0.046 0.000 1.031 13 S CA 2.315 60.491 58.200 -0.040 0.000 0.984 13 S CB 0.428 63.608 63.200 -0.033 0.000 0.939 13 S HN -0.415 7.803 8.310 -0.388 -0.141 0.438 14 A N 1.154 124.066 122.820 0.153 0.000 1.897 14 A HA -0.007 4.365 4.320 0.088 0.000 0.215 14 A C -0.051 177.649 177.584 0.194 0.000 1.181 14 A CA 0.789 52.928 52.037 0.169 0.000 0.620 14 A CB -0.242 18.894 19.000 0.226 0.000 0.821 14 A HN 0.098 8.371 8.150 0.205 0.000 0.443 15 Y N -0.297 120.127 120.300 0.206 0.000 2.652 15 Y HA -0.277 4.342 4.550 0.115 0.000 0.344 15 Y C -0.752 175.185 175.900 0.061 0.000 1.254 15 Y CA 0.085 58.281 58.100 0.160 0.000 1.480 15 Y CB 0.926 39.559 38.460 0.287 0.000 1.345 15 Y HN -0.177 8.452 8.280 0.581 0.000 0.617 16 R N 4.509 124.465 120.500 -0.906 0.000 2.229 16 R HA 0.149 4.277 4.340 -0.355 0.000 0.332 16 R C -0.148 175.750 176.300 -0.670 0.000 0.989 16 R CA -0.832 54.886 56.100 -0.636 0.000 0.842 16 R CB 0.779 30.758 30.300 -0.535 0.000 1.119 16 R HN 0.223 7.562 8.270 -1.551 0.000 0.456 17 G N 1.675 110.306 108.800 -0.281 0.000 2.539 17 G HA2 0.087 4.083 3.960 0.060 0.000 0.258 17 G HA3 0.087 4.057 3.960 0.017 0.000 0.258 17 G C -0.025 174.765 174.900 -0.183 0.000 1.202 17 G CA -1.044 44.009 45.100 -0.079 0.000 0.851 17 G HN 0.183 8.346 8.290 -0.213 0.000 0.556 18 T N -4.289 110.250 114.554 -0.025 0.000 3.023 18 T HA -0.102 4.028 4.350 -0.365 0.000 0.253 18 T C -0.000 174.857 174.700 0.262 0.000 1.038 18 T CA 0.078 62.157 62.100 -0.035 0.000 0.962 18 T CB 1.005 69.903 68.868 0.051 0.000 1.018 18 T HN -0.029 8.269 8.240 0.097 0.000 0.521 19 H N 0.983 120.148 119.070 0.157 0.000 2.629 19 H HA -0.010 4.652 4.556 0.176 0.000 0.357 19 H C -0.612 174.864 175.328 0.246 0.000 1.121 19 H CA 0.607 56.766 56.048 0.186 0.000 1.406 19 H CB 1.576 31.416 29.762 0.129 0.000 1.456 19 H HN -0.383 8.063 8.280 0.277 0.000 0.579 20 S N 2.879 118.357 115.700 -0.371 0.000 2.794 20 S HA 0.182 4.699 4.470 -0.079 -0.095 0.244 20 S C -2.007 172.366 174.600 -0.377 0.000 1.045 20 S CA -0.653 57.389 58.200 -0.263 0.000 1.114 20 S CB 0.117 63.128 63.200 -0.314 0.000 1.085 20 S HN 0.255 8.087 8.310 -0.796 0.000 0.488 21 L N 0.665 121.591 121.223 -0.495 0.000 2.582 21 L HA 0.556 4.821 4.340 -0.126 0.000 0.257 21 L C -2.537 174.361 176.870 0.046 0.000 0.974 21 L CA -0.026 54.692 54.840 -0.203 0.000 0.851 21 L CB 4.166 46.115 42.059 -0.183 0.000 1.424 21 L HN -0.043 7.776 8.230 -0.686 0.000 0.412 22 T N -1.272 113.340 114.554 0.097 0.000 2.910 22 T HA 0.315 4.930 4.350 0.221 -0.133 0.293 22 T C 1.232 176.030 174.700 0.164 0.000 1.015 22 T CA -1.035 61.164 62.100 0.164 0.000 1.094 22 T CB 1.944 70.890 68.868 0.129 0.000 0.968 22 T HN -0.052 8.220 8.240 0.053 0.000 0.521 23 E N 3.460 123.765 120.200 0.175 0.000 2.136 23 E HA -0.405 4.210 4.350 0.142 -0.180 0.208 23 E C 0.549 177.205 176.600 0.093 0.000 1.035 23 E CA 2.336 58.816 56.400 0.134 0.000 0.838 23 E CB -0.045 29.729 29.700 0.124 0.000 0.748 23 E HN 0.816 9.189 8.360 0.205 0.110 0.459 24 S N -5.743 109.999 115.700 0.069 0.000 2.933 24 S HA 0.075 4.574 4.470 0.049 0.000 0.236 24 S C -0.189 174.426 174.600 0.025 0.000 0.836 24 S CA -0.097 58.129 58.200 0.043 0.000 1.298 24 S CB 1.087 64.306 63.200 0.032 0.000 1.243 24 S HN -0.226 8.118 8.310 0.067 0.007 0.607 25 G N 1.379 110.194 108.800 0.026 0.000 2.447 25 G HA2 0.094 4.050 3.960 -0.007 0.000 0.211 25 G HA3 0.094 4.055 3.960 0.001 0.000 0.211 25 G C -1.012 173.898 174.900 0.017 0.000 1.184 25 G CA 0.439 45.544 45.100 0.008 0.000 0.813 25 G HN -0.384 7.932 8.290 0.044 0.000 0.540 26 A N -1.185 121.652 122.820 0.029 0.000 2.366 26 A HA 0.109 4.437 4.320 0.013 0.000 0.288 26 A C -2.393 175.197 177.584 0.009 0.000 1.012 26 A CA -0.291 51.756 52.037 0.017 0.000 0.554 26 A CB 0.161 19.169 19.000 0.013 0.000 1.527 26 A HN 0.020 8.195 8.150 0.041 0.000 0.659 27 S N -1.252 114.438 115.700 -0.016 0.000 2.624 27 S HA 0.020 4.453 4.470 -0.062 0.000 0.263 27 S C -0.039 174.524 174.600 -0.062 0.000 1.287 27 S CA -0.605 57.563 58.200 -0.053 0.000 0.990 27 S CB 1.144 64.301 63.200 -0.071 0.000 0.950 27 S HN -0.037 8.264 8.310 -0.016 0.000 0.561 28 c N 1.192 119.714 118.600 -0.130 0.000 2.325 28 c HA 0.491 5.341 4.570 -0.096 -0.337 0.347 28 c C 0.753 174.679 174.090 -0.273 0.000 1.263 28 c CA -0.544 55.667 56.329 -0.196 0.000 1.806 28 c CB -1.279 41.045 42.510 -0.309 0.000 2.405 28 c HN 0.045 8.181 8.230 -0.157 0.000 0.537 29 L N 5.355 126.446 121.223 -0.220 0.000 2.540 29 L HA 0.033 4.261 4.340 -0.186 0.000 0.276 29 L C -0.995 175.638 176.870 -0.396 0.000 1.212 29 L CA -0.838 53.853 54.840 -0.247 0.000 0.893 29 L CB -0.593 41.322 42.059 -0.240 0.000 1.138 29 L HN -0.314 7.861 8.230 -0.092 0.000 0.491 30 P HA -0.068 4.147 4.420 -0.342 0.000 0.260 30 P C 0.742 177.948 177.300 -0.157 0.000 1.185 30 P CA -0.007 62.941 63.100 -0.252 0.000 0.763 30 P CB -0.073 31.551 31.700 -0.127 0.000 0.776 31 W N 5.362 126.632 121.300 -0.050 0.000 2.318 31 W HA -0.382 4.283 4.660 0.008 0.000 0.313 31 W C 2.018 178.500 176.519 -0.063 0.000 1.221 31 W CA 2.246 59.559 57.345 -0.054 0.000 1.266 31 W CB -0.399 28.974 29.460 -0.144 0.000 1.150 31 W HN 0.278 8.223 8.180 -0.390 0.000 0.496 32 N N -4.506 114.286 118.700 0.153 0.000 2.434 32 N HA -0.174 4.609 4.740 0.071 0.000 0.196 32 N C -0.409 175.118 175.510 0.029 0.000 1.183 32 N CA -0.402 52.687 53.050 0.066 0.000 0.849 32 N CB -1.264 37.242 38.487 0.031 0.000 0.992 32 N HN -0.041 8.419 8.380 0.133 0.000 0.460 33 S N -0.043 115.666 115.700 0.015 0.000 2.566 33 S HA -0.156 4.299 4.470 -0.025 0.000 0.280 33 S C 1.604 176.197 174.600 -0.013 0.000 1.343 33 S CA 0.037 58.225 58.200 -0.020 0.000 1.036 33 S CB 1.020 64.186 63.200 -0.057 0.000 0.866 33 S HN -0.186 7.892 8.310 0.031 0.251 0.526 34 M N 4.732 124.320 119.600 -0.019 0.000 2.254 34 M HA -0.230 4.245 4.480 -0.009 0.000 0.265 34 M C 1.399 177.687 176.300 -0.021 0.000 1.066 34 M CA 3.418 58.709 55.300 -0.016 0.000 1.123 34 M CB 0.303 32.894 32.600 -0.016 0.000 1.388 34 M HN 0.644 8.919 8.290 -0.025 0.000 0.425 35 I N -1.883 118.667 120.570 -0.033 0.000 2.700 35 I HA -0.337 3.814 4.170 -0.031 0.000 0.261 35 I C 0.052 176.142 176.117 -0.044 0.000 1.219 35 I CA 2.513 63.789 61.300 -0.040 0.000 1.463 35 I CB -0.536 37.432 38.000 -0.054 0.000 1.092 35 I HN -0.683 7.489 8.210 -0.038 0.016 0.452 36 L N -1.995 119.205 121.223 -0.038 0.000 2.728 36 L HA 0.033 4.347 4.340 -0.042 0.000 0.235 36 L C -0.619 176.251 176.870 -0.001 0.000 1.197 36 L CA -1.821 53.004 54.840 -0.025 0.000 0.992 36 L CB -0.301 41.758 42.059 -0.000 0.000 1.263 36 L HN -0.964 7.078 8.230 -0.032 0.169 0.484 37 I N 0.585 121.150 120.570 -0.007 0.000 2.978 37 I HA -0.377 3.793 4.170 0.001 0.000 0.293 37 I C 0.304 176.417 176.117 -0.006 0.000 1.218 37 I CA 2.059 63.357 61.300 -0.004 0.000 1.393 37 I CB -0.326 37.670 38.000 -0.008 0.000 1.394 37 I HN -0.630 7.401 8.210 -0.014 0.171 0.541 38 G N 5.360 114.158 108.800 -0.003 0.000 2.371 38 G HA2 -0.356 3.597 3.960 -0.011 0.000 0.299 38 G HA3 -0.356 3.596 3.960 -0.014 0.000 0.299 38 G C -1.250 173.638 174.900 -0.020 0.000 1.014 38 G CA 0.519 45.612 45.100 -0.011 0.000 1.097 38 G HN 0.242 8.534 8.290 0.003 0.000 0.512 39 K N -1.199 119.194 120.400 -0.013 0.000 2.313 39 K HA 0.294 4.592 4.320 -0.037 0.000 0.235 39 K C 0.076 176.641 176.600 -0.059 0.000 1.035 39 K CA -2.083 54.190 56.287 -0.023 0.000 0.868 39 K CB 2.604 35.102 32.500 -0.002 0.000 1.232 39 K HN -0.629 7.624 8.250 0.005 0.000 0.459 40 V N -0.244 119.605 119.914 -0.109 0.000 2.262 40 V HA -0.397 3.430 4.120 -0.488 0.000 0.254 40 V C 0.154 175.883 176.094 -0.608 0.000 1.050 40 V CA 3.321 65.393 62.300 -0.380 0.000 1.080 40 V CB 0.287 31.994 31.823 -0.192 0.000 0.711 40 V HN 0.142 8.295 8.190 -0.063 0.000 0.479 41 Y N -2.426 118.049 120.300 0.292 0.000 2.361 41 Y HA 0.159 4.749 4.550 0.067 0.000 0.337 41 Y C -1.427 174.674 175.900 0.335 0.000 0.965 41 Y CA -0.912 57.318 58.100 0.216 0.000 1.091 41 Y CB 2.138 40.705 38.460 0.178 0.000 1.182 41 Y HN -0.545 7.959 8.280 0.374 0.000 0.450 42 T N 0.043 114.754 114.554 0.262 0.000 2.718 42 T HA 0.106 4.841 4.350 0.607 -0.021 0.306 42 T C -2.255 172.487 174.700 0.071 0.000 1.485 42 T CA -1.833 60.438 62.100 0.285 0.000 0.997 42 T CB 2.791 71.786 68.868 0.212 0.000 1.504 42 T HN -0.017 8.315 8.240 0.152 0.000 0.497 43 A N -0.898 121.981 122.820 0.099 0.000 2.132 43 A HA 0.075 4.339 4.320 -0.093 0.000 0.213 43 A C 1.031 178.616 177.584 0.001 0.000 1.154 43 A CA 1.494 53.522 52.037 -0.014 0.000 0.753 43 A CB 0.276 19.268 19.000 -0.013 0.000 0.826 43 A HN 0.432 8.597 8.150 0.218 0.116 0.469 44 Q N -3.061 116.757 119.800 0.030 0.000 2.319 44 Q HA 0.003 4.346 4.340 0.006 0.000 0.202 44 Q C -0.139 175.867 176.000 0.010 0.000 0.896 44 Q CA -0.184 55.629 55.803 0.016 0.000 0.942 44 Q CB 0.845 29.595 28.738 0.020 0.000 1.083 44 Q HN -0.119 8.143 8.270 0.062 0.046 0.510 45 N N 2.182 120.890 118.700 0.013 0.000 2.520 45 N HA 0.105 4.847 4.740 0.003 0.000 0.273 45 N C -0.288 175.219 175.510 -0.005 0.000 1.155 45 N CA -1.817 51.236 53.050 0.005 0.000 0.967 45 N CB 1.555 40.051 38.487 0.014 0.000 1.092 45 N HN -0.828 7.371 8.380 0.020 0.193 0.457 46 P HA -0.089 4.326 4.420 -0.008 0.000 0.220 46 P C -0.172 177.123 177.300 -0.009 0.000 1.144 46 P CA 1.685 64.780 63.100 -0.008 0.000 0.800 46 P CB 0.051 31.746 31.700 -0.008 0.000 0.772 47 S N -2.886 112.810 115.700 -0.007 0.000 2.582 47 S HA 0.162 4.628 4.470 -0.007 0.000 0.234 47 S C 0.271 174.861 174.600 -0.015 0.000 0.961 47 S CA -0.846 57.352 58.200 -0.004 0.000 0.953 47 S CB -0.163 63.043 63.200 0.010 0.000 0.800 47 S HN -0.014 8.643 8.310 -0.006 -0.350 0.471 48 A N 2.580 125.383 122.820 -0.027 0.000 1.954 48 A HA -0.406 4.006 4.320 -0.081 -0.142 0.222 48 A C 1.408 178.944 177.584 -0.080 0.000 1.199 48 A CA 3.629 55.628 52.037 -0.064 0.000 0.657 48 A CB -0.492 18.473 19.000 -0.058 0.000 0.823 48 A HN 0.398 8.345 8.150 -0.020 0.192 0.463 49 Q N -1.288 118.481 119.800 -0.052 0.000 2.002 49 Q HA -0.411 3.894 4.340 -0.058 0.000 0.204 49 Q C 2.769 178.735 176.000 -0.057 0.000 0.988 49 Q CA 2.824 58.597 55.803 -0.050 0.000 0.843 49 Q CB -0.557 28.163 28.738 -0.030 0.000 0.908 49 Q HN 0.298 8.534 8.270 -0.038 0.012 0.420 50 A N 0.223 123.022 122.820 -0.036 0.000 1.972 50 A HA -0.210 4.091 4.320 -0.032 0.000 0.219 50 A C 2.116 179.668 177.584 -0.053 0.000 1.169 50 A CA 2.608 54.628 52.037 -0.029 0.000 0.635 50 A CB -0.952 18.049 19.000 0.001 0.000 0.810 50 A HN -0.419 7.717 8.150 -0.025 0.000 0.446 51 L N -5.340 115.849 121.223 -0.056 0.000 2.127 51 L HA -0.401 3.909 4.340 -0.051 0.000 0.211 51 L C 1.359 178.066 176.870 -0.272 0.000 1.089 51 L CA 2.097 56.869 54.840 -0.113 0.000 0.757 51 L CB -0.134 41.870 42.059 -0.092 0.000 0.899 51 L HN 0.293 8.299 8.230 -0.040 0.201 0.434 52 G N -4.125 104.541 108.800 -0.223 0.000 2.143 52 G HA2 -0.447 3.470 3.960 -0.155 0.000 0.249 52 G HA3 -0.447 3.376 3.960 -0.229 0.000 0.249 52 G C -0.585 174.131 174.900 -0.307 0.000 0.981 52 G CA 0.750 45.714 45.100 -0.226 0.000 0.665 52 G HN -0.356 7.699 8.290 -0.162 0.138 0.528 53 L N -0.963 120.000 121.223 -0.432 0.000 2.891 53 L HA 0.227 4.187 4.340 -0.635 0.000 0.216 53 L C -0.544 176.138 176.870 -0.312 0.000 1.209 53 L CA -0.803 53.651 54.840 -0.642 0.000 0.957 53 L CB 1.257 42.665 42.059 -1.085 0.000 1.876 53 L HN -0.956 6.997 8.230 -0.379 0.049 0.532 54 G N -5.028 103.448 108.800 -0.541 0.000 2.428 54 G HA2 0.021 3.889 3.960 -0.153 0.000 0.304 54 G HA3 0.021 3.956 3.960 -0.042 0.000 0.304 54 G C -2.063 172.574 174.900 -0.438 0.000 1.303 54 G CA -0.361 44.549 45.100 -0.316 0.000 0.825 54 G HN -0.513 7.265 8.290 -0.854 0.000 0.484 55 K N 1.405 121.745 120.400 -0.100 0.000 2.199 55 K HA -0.009 4.292 4.320 -0.032 0.000 0.226 55 K C -1.093 175.563 176.600 0.093 0.000 1.237 55 K CA 0.599 56.879 56.287 -0.012 0.000 1.170 55 K CB -1.046 31.483 32.500 0.048 0.000 1.418 55 K HN 0.222 8.479 8.250 0.013 0.000 0.255 56 H N 1.258 120.456 119.070 0.214 0.000 2.954 56 H HA 0.085 4.645 4.556 0.007 0.000 0.262 56 H C -2.117 173.231 175.328 0.034 0.000 1.515 56 H CA -0.882 55.235 56.048 0.115 0.000 1.179 56 H CB 0.736 30.626 29.762 0.213 0.000 1.888 56 H HN 0.201 8.310 8.280 -0.212 0.044 0.645 57 N N -2.211 116.507 118.700 0.031 0.000 2.238 57 N HA 0.037 4.433 4.740 -0.573 0.000 0.235 57 N C -1.422 173.963 175.510 -0.208 0.000 1.209 57 N CA -0.689 52.187 53.050 -0.290 0.000 0.879 57 N CB 0.347 38.646 38.487 -0.314 0.000 1.136 57 N HN 0.181 8.479 8.380 -0.136 0.000 0.517 58 Y N 0.089 120.570 120.300 0.302 0.000 2.511 58 Y HA -0.257 4.382 4.550 -0.005 -0.091 0.347 58 Y C 0.626 176.710 175.900 0.307 0.000 1.257 58 Y CA 2.439 60.635 58.100 0.159 0.000 1.469 58 Y CB 0.514 38.920 38.460 -0.089 0.000 1.353 58 Y HN -0.679 7.884 8.280 0.581 0.066 0.617 59 c N 1.167 119.956 118.600 0.316 0.000 2.401 59 c HA 0.335 5.082 4.570 0.200 -0.057 0.365 59 c C -0.917 173.223 174.090 0.084 0.000 1.250 59 c CA -0.079 56.357 56.329 0.179 0.000 2.131 59 c CB -0.484 42.089 42.510 0.104 0.000 2.445 59 c HN 0.316 8.727 8.230 0.302 0.000 0.550 60 R N -1.129 119.276 120.500 -0.158 0.000 2.831 60 R HA 0.334 4.571 4.340 -0.172 0.000 0.266 60 R C -1.998 174.002 176.300 -0.500 0.000 1.051 60 R CA -2.508 53.412 56.100 -0.299 0.000 0.943 60 R CB 3.829 33.898 30.300 -0.385 0.000 1.228 60 R HN 0.720 8.791 8.270 -0.331 0.000 0.467 61 N N -0.025 118.520 118.700 -0.258 0.000 2.914 61 N HA 0.618 5.485 4.740 0.212 0.000 0.304 61 N C -0.987 174.462 175.510 -0.102 0.000 1.727 61 N CA -2.642 50.393 53.050 -0.026 0.000 0.986 61 N CB -0.182 38.331 38.487 0.044 0.000 1.297 61 N HN 0.498 8.748 8.380 -0.216 0.000 0.490 62 P HA -0.080 4.211 4.420 -0.320 -0.063 0.218 62 P C -0.465 176.662 177.300 -0.289 0.000 1.146 62 P CA 2.199 65.022 63.100 -0.462 0.000 0.813 62 P CB 0.045 31.055 31.700 -1.149 0.000 0.778 63 D N -5.397 114.889 120.400 -0.191 0.000 2.348 63 D HA -0.092 4.540 4.640 -0.014 0.000 0.211 63 D C 0.790 177.086 176.300 -0.007 0.000 0.998 63 D CA -0.166 53.797 54.000 -0.061 0.000 0.873 63 D CB -0.142 40.601 40.800 -0.096 0.000 0.925 63 D HN -0.290 7.998 8.370 -0.091 0.028 0.524 64 G N -0.858 107.950 108.800 0.013 0.000 2.165 64 G HA2 -0.417 3.589 3.960 0.012 0.000 0.226 64 G HA3 -0.417 3.553 3.960 0.016 0.000 0.226 64 G C -0.683 174.255 174.900 0.063 0.000 1.035 64 G CA -0.106 45.009 45.100 0.026 0.000 0.744 64 G HN -0.143 7.962 8.290 0.016 0.195 0.501 65 D N -0.480 119.996 120.400 0.126 0.000 2.325 65 D HA -0.100 4.636 4.640 0.160 0.000 0.262 65 D C -0.093 176.308 176.300 0.168 0.000 1.263 65 D CA 0.998 55.118 54.000 0.200 0.000 1.020 65 D CB 1.210 42.209 40.800 0.332 0.000 1.117 65 D HN -0.444 8.020 8.370 0.157 0.000 0.545 66 A N -1.072 121.865 122.820 0.195 0.000 2.243 66 A HA -0.091 4.220 4.320 -0.015 0.000 0.195 66 A C -0.518 176.979 177.584 -0.145 0.000 1.405 66 A CA 1.708 53.721 52.037 -0.039 0.000 0.651 66 A CB 0.727 19.550 19.000 -0.296 0.000 1.010 66 A HN 0.278 8.661 8.150 0.389 0.000 0.506 67 K N -0.789 119.420 120.400 -0.318 0.000 2.205 67 K HA 0.180 3.937 4.320 -0.938 0.000 0.279 67 K C -2.190 174.401 176.600 -0.015 0.000 1.027 67 K CA -2.381 53.587 56.287 -0.531 0.000 0.932 67 K CB -0.908 31.210 32.500 -0.636 0.000 1.032 67 K HN -0.044 7.915 8.250 -0.485 0.000 0.466 68 P HA -0.235 4.490 4.420 0.049 -0.275 0.258 68 P C -0.597 176.803 177.300 0.166 0.000 1.172 68 P CA 0.223 63.338 63.100 0.025 0.000 0.762 68 P CB -0.750 30.920 31.700 -0.050 0.000 0.764 69 W N 1.572 122.992 121.300 0.201 0.000 2.639 69 W HA 0.396 5.374 4.660 0.262 -0.161 0.465 69 W C -2.296 174.376 176.519 0.255 0.000 1.742 69 W CA -2.448 55.055 57.345 0.262 0.000 1.798 69 W CB 1.448 31.115 29.460 0.346 0.000 1.950 69 W HN 0.195 8.461 8.180 -0.040 -0.110 0.713 70 c N -6.687 112.191 118.600 0.463 0.000 3.292 70 c HA 0.350 4.588 4.570 -0.552 0.000 0.338 70 c C -1.477 172.906 174.090 0.488 0.000 1.323 70 c CA -1.448 54.912 56.329 0.052 0.000 1.232 70 c CB 2.103 44.571 42.510 -0.069 0.000 1.517 70 c HN 0.100 8.916 8.230 0.976 0.000 0.470 71 H N 0.859 120.104 119.070 0.291 0.000 2.757 71 H HA 0.379 5.452 4.556 0.598 -0.158 0.370 71 H C 0.099 175.522 175.328 0.158 0.000 1.172 71 H CA 1.758 58.010 56.048 0.340 0.000 1.426 71 H CB 1.020 30.867 29.762 0.142 0.000 1.438 71 H HN 0.391 8.691 8.280 0.033 0.000 0.612 72 V N -5.408 114.691 119.914 0.308 0.000 3.012 72 V HA 0.555 4.926 4.120 0.090 -0.197 0.307 72 V C -1.648 174.508 176.094 0.103 0.000 1.166 72 V CA -1.993 60.391 62.300 0.141 0.000 0.974 72 V CB 3.721 35.607 31.823 0.104 0.000 1.040 72 V HN 0.565 8.880 8.190 0.402 0.116 0.428 73 L N 4.105 125.357 121.223 0.049 0.000 2.264 73 L HA 0.239 4.604 4.340 0.042 0.000 0.289 73 L C -0.941 175.942 176.870 0.021 0.000 1.044 73 L CA -0.264 54.594 54.840 0.030 0.000 0.807 73 L CB 0.953 43.015 42.059 0.005 0.000 1.192 73 L HN 0.508 8.757 8.230 0.032 0.000 0.425 74 K N 4.387 124.800 120.400 0.022 0.000 2.450 74 K HA 0.263 4.586 4.320 0.006 0.000 0.248 74 K C -0.383 176.221 176.600 0.006 0.000 1.056 74 K CA -1.724 54.569 56.287 0.010 0.000 0.974 74 K CB 2.646 35.150 32.500 0.007 0.000 1.334 74 K HN 0.700 8.874 8.250 0.030 0.094 0.516 75 N N 1.525 120.226 118.700 0.002 0.000 2.360 75 N HA -0.255 4.485 4.740 -0.000 0.000 0.292 75 N C -0.333 175.178 175.510 0.002 0.000 1.330 75 N CA 1.508 54.559 53.050 0.000 0.000 1.009 75 N CB -1.215 37.270 38.487 -0.002 0.000 1.419 75 N HN 0.311 8.690 8.380 -0.001 0.000 0.487 76 R N -0.980 119.522 120.500 0.002 0.000 3.932 76 R HA -0.432 3.908 4.340 0.001 0.000 0.318 76 R C -1.243 175.061 176.300 0.007 0.000 1.219 76 R CA 1.601 57.703 56.100 0.003 0.000 0.889 76 R CB -1.012 29.289 30.300 0.001 0.000 1.309 76 R HN 0.178 8.449 8.270 0.001 0.000 0.537 77 R N -2.508 117.999 120.500 0.012 0.000 2.771 77 R HA 0.215 4.567 4.340 0.020 0.000 0.274 77 R C -2.501 173.819 176.300 0.034 0.000 0.987 77 R CA -1.486 54.627 56.100 0.021 0.000 0.908 77 R CB 3.148 33.459 30.300 0.018 0.000 1.213 77 R HN -0.554 7.528 8.270 0.010 0.195 0.468 78 L N 2.322 123.577 121.223 0.053 0.000 2.399 78 L HA 0.450 4.836 4.340 0.077 0.000 0.265 78 L C -0.684 176.268 176.870 0.135 0.000 1.089 78 L CA -0.164 54.730 54.840 0.090 0.000 0.802 78 L CB 2.350 44.466 42.059 0.096 0.000 1.180 78 L HN 0.370 8.630 8.230 0.050 0.000 0.454 79 T N -0.790 113.885 114.554 0.202 0.000 2.637 79 T HA 0.311 4.810 4.350 0.247 0.000 0.303 79 T C -2.545 172.401 174.700 0.410 0.000 1.288 79 T CA -0.893 61.337 62.100 0.217 0.000 1.040 79 T CB 2.400 71.295 68.868 0.045 0.000 1.644 79 T HN 0.460 8.830 8.240 0.217 0.000 0.480 80 W N -2.978 118.352 121.300 0.050 0.000 4.294 80 W HA 0.605 5.551 4.660 0.216 -0.157 0.266 80 W C -2.763 173.738 176.519 -0.031 0.000 1.296 80 W CA -0.607 56.792 57.345 0.089 0.000 1.302 80 W CB 1.140 30.581 29.460 -0.032 0.000 1.188 80 W HN 0.154 8.217 8.180 -0.194 0.000 0.519 81 E N 0.904 121.148 120.200 0.072 0.000 2.410 81 E HA 0.328 4.195 4.350 -0.805 0.000 0.269 81 E C -1.838 174.831 176.600 0.115 0.000 0.937 81 E CA -2.511 53.745 56.400 -0.239 0.000 0.793 81 E CB 4.686 34.295 29.700 -0.151 0.000 1.314 81 E HN 0.005 8.559 8.360 0.323 0.000 0.447 82 Y N -0.816 119.557 120.300 0.122 0.000 2.712 82 Y HA -0.143 4.634 4.550 0.379 0.000 0.333 82 Y C 0.771 176.796 175.900 0.208 0.000 1.225 82 Y CA 1.312 59.543 58.100 0.219 0.000 1.499 82 Y CB -0.245 38.274 38.460 0.098 0.000 1.288 82 Y HN 0.200 8.297 8.280 -0.305 0.000 0.575 83 c N 4.439 123.287 118.600 0.413 0.000 2.595 83 c HA 0.026 4.854 4.570 0.321 -0.065 0.384 83 c C 0.896 175.176 174.090 0.316 0.000 1.289 83 c CA -0.506 56.035 56.329 0.354 0.000 2.372 83 c CB 0.951 43.665 42.510 0.340 0.000 2.593 83 c HN 0.305 8.810 8.230 0.459 0.000 0.639 84 D N 5.610 126.228 120.400 0.363 0.000 2.671 84 D HA -0.033 4.651 4.640 0.074 0.000 0.228 84 D C -0.832 175.304 176.300 -0.273 0.000 1.102 84 D CA 0.440 54.456 54.000 0.028 0.000 1.044 84 D CB -1.359 39.457 40.800 0.026 0.000 1.113 84 D HN 0.032 8.756 8.370 0.590 0.000 0.480 85 V N 2.956 122.854 119.914 -0.027 0.000 2.334 85 V HA 0.199 4.262 4.120 -0.096 0.000 0.267 85 V C -1.933 174.243 176.094 0.138 0.000 1.040 85 V CA -2.908 59.405 62.300 0.022 0.000 0.866 85 V CB 0.393 32.271 31.823 0.091 0.000 1.019 85 V HN -0.052 8.117 8.190 0.067 0.061 0.468 86 P HA -0.003 4.451 4.420 0.056 0.000 0.259 86 P C -1.006 176.351 177.300 0.096 0.000 1.211 86 P CA -0.140 63.000 63.100 0.066 0.000 0.810 86 P CB -0.137 31.572 31.700 0.014 0.000 0.815 87 S N 2.937 118.690 115.700 0.088 0.000 2.569 87 S HA -0.264 3.885 4.470 -0.536 0.000 0.274 87 S C 1.097 175.580 174.600 -0.195 0.000 1.353 87 S CA 0.980 59.052 58.200 -0.214 0.000 1.023 87 S CB 0.729 63.797 63.200 -0.220 0.000 0.876 87 S HN -0.091 8.297 8.310 0.130 0.000 0.540 88 c N 3.716 122.141 118.600 -0.290 0.000 2.485 88 c HA 0.054 4.557 4.570 -0.111 0.000 0.277 88 c C 1.046 175.059 174.090 -0.128 0.000 1.376 88 c CA -0.138 56.093 56.329 -0.163 0.000 1.759 88 c CB -0.843 41.571 42.510 -0.160 0.000 1.970 88 c HN 0.299 8.230 8.230 -0.497 0.000 0.509 89 S N -1.096 114.513 115.700 -0.153 0.000 4.141 89 S HA -0.480 3.931 4.470 -0.100 0.000 0.443 89 S C -0.316 174.240 174.600 -0.074 0.000 1.849 89 S CA 2.318 60.459 58.200 -0.098 0.000 4.221 89 S CB -1.084 62.076 63.200 -0.068 0.000 0.370 89 S HN -0.110 8.036 8.310 -0.229 0.027 0.455 90 T N 0.000 114.517 114.554 -0.062 0.000 3.816 90 T HA 0.000 4.319 4.350 -0.051 0.000 0.228 90 T CA 0.000 62.070 62.100 -0.050 0.000 1.349 90 T CB 0.000 68.845 68.868 -0.038 0.000 0.612 90 T HN 0.000 8.177 8.240 -0.062 0.026 0.658