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 1ctz_1_A DATA FIRST_RESID -5 DATA SEQUENCE TEFKAXGSAK KGATLFKTRC LQCHTVEKGG PHKVGPNLHG IFGRHSGQAE DATA SEQUENCE GYSYTDANIK KNVLWDENNM SEFLTNPXKY IPGTKMAFGG LKKEKDRNDL DATA SEQUENCE ITYLKKATE 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 -5 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 -5 T C 0.000 174.737 174.700 0.062 0.000 1.109 -5 T CA 0.000 62.131 62.100 0.052 0.000 1.349 -5 T CB 0.000 68.884 68.868 0.027 0.000 0.612 -4 E N 3.213 123.471 120.200 0.096 0.000 3.242 -4 E HA 0.214 4.581 4.350 0.029 0.000 0.122 -4 E C -1.409 175.309 176.600 0.197 0.000 0.893 -4 E CA -0.423 56.043 56.400 0.109 0.000 1.520 -4 E CB 0.559 30.320 29.700 0.101 0.000 1.004 -4 E HN 0.376 8.736 8.360 -0.000 0.000 0.373 -3 F N 1.629 121.590 119.950 0.018 0.000 2.630 -3 F HA 0.473 5.015 4.527 0.026 0.000 0.325 -3 F C -1.860 173.942 175.800 0.004 0.000 1.184 -3 F CA -0.380 57.630 58.000 0.016 0.000 1.011 -3 F CB 1.244 40.255 39.000 0.018 0.000 1.268 -3 F HN -0.265 8.035 8.300 -0.000 0.000 0.480 -2 K N 4.896 124.748 120.400 -0.913 0.000 2.397 -2 K HA 0.807 5.145 4.320 0.029 0.000 0.253 -2 K C -0.152 175.907 176.600 -0.901 0.000 0.932 -2 K CA -0.874 54.994 56.287 -0.698 0.000 0.795 -2 K CB 2.081 34.392 32.500 -0.316 0.000 1.159 -2 K HN 0.782 9.032 8.250 -0.000 0.000 0.424 2 S N 0.057 115.778 115.700 0.034 0.000 2.439 2 S HA 0.538 5.026 4.470 0.029 0.000 0.282 2 S C 1.545 176.193 174.600 0.080 0.000 1.170 2 S CA 0.776 59.002 58.200 0.042 0.000 1.054 2 S CB 0.934 64.152 63.200 0.030 0.000 0.956 2 S HN 1.763 10.073 8.310 -0.000 0.000 0.490 3 A N 6.178 129.053 122.820 0.091 0.000 1.858 3 A HA -0.052 4.285 4.320 0.029 0.000 0.216 3 A C 2.139 179.829 177.584 0.177 0.000 1.190 3 A CA 1.664 53.797 52.037 0.161 0.000 0.617 3 A CB -0.828 18.243 19.000 0.118 0.000 0.827 3 A HN 0.910 9.060 8.150 -0.000 0.000 0.443 4 K N -0.572 119.892 120.400 0.106 0.000 1.998 4 K HA -0.314 4.024 4.320 0.029 0.000 0.228 4 K C 2.212 178.829 176.600 0.027 0.000 1.053 4 K CA 2.356 58.683 56.287 0.067 0.000 0.988 4 K CB -0.234 32.291 32.500 0.041 0.000 0.735 4 K HN 0.272 8.522 8.250 -0.000 0.000 0.448 5 K N 0.017 120.432 120.400 0.025 0.000 2.127 5 K HA -0.159 4.178 4.320 0.029 0.000 0.208 5 K C 1.850 178.446 176.600 -0.007 0.000 1.047 5 K CA 1.957 58.250 56.287 0.009 0.000 0.927 5 K CB -0.934 31.580 32.500 0.024 0.000 0.716 5 K HN 0.426 8.676 8.250 -0.000 0.000 0.450 6 G N -0.035 108.785 108.800 0.032 0.000 2.586 6 G HA2 -0.313 3.665 3.960 0.029 0.000 0.218 6 G HA3 -0.313 3.665 3.960 0.029 0.000 0.218 6 G C 1.533 176.302 174.900 -0.219 0.000 1.216 6 G CA 1.375 46.510 45.100 0.059 0.000 0.786 6 G HN 0.472 8.762 8.290 -0.000 0.000 0.583 7 A N 0.064 122.623 122.820 -0.434 0.000 2.272 7 A HA 0.132 4.470 4.320 0.029 0.000 0.213 7 A C 2.331 179.693 177.584 -0.370 0.000 1.183 7 A CA 2.443 53.941 52.037 -0.898 0.000 0.719 7 A CB -0.604 18.192 19.000 -0.339 0.000 0.771 7 A HN 0.605 8.755 8.150 -0.000 0.000 0.484 8 T N -4.333 110.108 114.554 -0.188 0.000 2.969 8 T HA 0.228 4.595 4.350 0.029 0.000 0.250 8 T C 1.535 176.191 174.700 -0.073 0.000 1.021 8 T CA 0.418 62.462 62.100 -0.093 0.000 1.003 8 T CB -0.247 68.593 68.868 -0.048 0.000 1.040 8 T HN 0.112 8.352 8.240 -0.000 0.000 0.492 9 L N 0.339 121.518 121.223 -0.073 0.000 2.027 9 L HA 0.200 4.557 4.340 0.029 0.000 0.206 9 L C 2.182 178.998 176.870 -0.090 0.000 1.074 9 L CA 1.379 56.188 54.840 -0.053 0.000 0.745 9 L CB -0.773 41.274 42.059 -0.020 0.000 0.898 9 L HN 0.202 8.432 8.230 -0.000 0.000 0.433 10 F N 0.691 120.512 119.950 -0.216 0.000 2.008 10 F HA -0.360 4.184 4.527 0.028 0.000 0.297 10 F C 2.673 178.385 175.800 -0.147 0.000 1.156 10 F CA 2.144 60.021 58.000 -0.206 0.000 1.191 10 F CB -0.365 38.460 39.000 -0.291 0.000 0.955 10 F HN -0.076 8.224 8.300 -0.000 0.000 0.497 11 K N -0.590 119.845 120.400 0.057 0.000 2.013 11 K HA -0.318 4.020 4.320 0.029 0.000 0.225 11 K C 1.971 178.516 176.600 -0.092 0.000 1.056 11 K CA 2.972 59.272 56.287 0.022 0.000 0.971 11 K CB -0.998 31.514 32.500 0.020 0.000 0.731 11 K HN 0.540 8.790 8.250 -0.000 0.000 0.450 12 T N -1.490 113.015 114.554 -0.081 0.000 3.163 12 T HA 0.024 4.392 4.350 0.029 0.000 0.260 12 T C 1.615 176.252 174.700 -0.104 0.000 1.156 12 T CA 0.556 62.611 62.100 -0.075 0.000 1.072 12 T CB 0.106 68.950 68.868 -0.040 0.000 0.937 12 T HN 0.243 8.483 8.240 -0.000 0.000 0.528 13 R N -1.634 118.750 120.500 -0.193 0.000 2.646 13 R HA 0.317 4.675 4.340 0.029 0.000 0.226 13 R C 1.041 177.100 176.300 -0.401 0.000 0.928 13 R CA 0.487 56.459 56.100 -0.213 0.000 1.010 13 R CB 0.411 30.615 30.300 -0.159 0.000 1.516 13 R HN 0.410 8.680 8.270 -0.000 0.000 0.621 14 C N -0.107 118.803 119.300 -0.649 0.000 3.449 14 C HA 0.187 4.665 4.460 0.029 0.000 0.404 14 C C 1.905 176.370 174.990 -0.876 0.000 1.383 14 C CA -0.414 58.096 59.018 -0.847 0.000 1.936 14 C CB -0.282 26.627 27.740 -1.385 0.000 2.738 14 C HN 0.288 8.518 8.230 -0.000 0.000 0.663 15 L N 2.163 122.865 121.223 -0.869 0.000 2.191 15 L HA -0.130 4.227 4.340 0.029 0.000 0.212 15 L C 2.626 179.435 176.870 -0.102 0.000 1.103 15 L CA 1.953 56.619 54.840 -0.290 0.000 0.769 15 L CB -0.882 41.148 42.059 -0.048 0.000 0.908 15 L HN 0.486 8.716 8.230 -0.000 0.000 0.438 16 Q N -1.331 118.382 119.800 -0.144 0.000 2.197 16 Q HA -0.249 4.108 4.340 0.029 0.000 0.207 16 Q C 1.694 177.644 176.000 -0.083 0.000 0.984 16 Q CA 2.404 58.155 55.803 -0.086 0.000 0.869 16 Q CB -0.126 28.562 28.738 -0.083 0.000 0.906 16 Q HN 0.678 8.948 8.270 -0.000 0.000 0.426 17 C N -0.933 118.289 119.300 -0.131 0.000 2.937 17 C HA 0.361 4.838 4.460 0.029 0.000 0.426 17 C C 0.673 175.502 174.990 -0.268 0.000 1.321 17 C CA -0.536 58.353 59.018 -0.215 0.000 2.082 17 C CB -0.094 27.469 27.740 -0.295 0.000 2.834 17 C HN 0.487 8.717 8.230 -0.000 0.000 0.593 18 H N 0.351 119.402 119.070 -0.032 0.000 2.834 18 H HA 0.506 5.080 4.556 0.030 0.000 0.369 18 H C -0.571 174.941 175.328 0.307 0.000 1.174 18 H CA 0.221 56.333 56.048 0.107 0.000 1.165 18 H CB 1.787 31.627 29.762 0.129 0.000 1.820 18 H HN 0.242 8.522 8.280 -0.000 0.000 0.558 19 T N -1.620 113.185 114.554 0.419 0.000 2.863 19 T HA 0.353 4.721 4.350 0.029 0.000 0.285 19 T C 1.036 175.835 174.700 0.166 0.000 1.009 19 T CA -0.640 61.626 62.100 0.276 0.000 0.989 19 T CB 1.532 70.492 68.868 0.153 0.000 1.004 19 T HN 0.410 8.650 8.240 -0.000 0.000 0.455 20 V N -1.158 118.760 119.914 0.007 0.000 3.085 20 V HA 0.253 4.390 4.120 0.029 0.000 0.245 20 V C 0.702 176.863 176.094 0.111 0.000 1.114 20 V CA 0.048 62.308 62.300 -0.067 0.000 1.108 20 V CB -0.857 30.772 31.823 -0.323 0.000 0.798 20 V HN 0.948 9.138 8.190 -0.000 0.000 0.471 21 E N 2.410 122.662 120.200 0.086 0.000 2.376 21 E HA 0.098 4.466 4.350 0.029 0.000 0.266 21 E C -0.147 176.350 176.600 -0.172 0.000 1.009 21 E CA -0.497 55.918 56.400 0.025 0.000 0.902 21 E CB 0.555 30.233 29.700 -0.036 0.000 0.972 21 E HN 0.325 8.685 8.360 -0.000 0.000 0.439 22 K N 2.351 122.279 120.400 -0.787 0.000 2.320 22 K HA -0.093 4.244 4.320 0.029 0.000 0.273 22 K C 0.646 177.064 176.600 -0.305 0.000 1.146 22 K CA 1.185 56.967 56.287 -0.843 0.000 1.144 22 K CB -0.541 31.375 32.500 -0.974 0.000 0.878 22 K HN 0.926 9.176 8.250 -0.000 0.000 0.458 23 G N 2.545 111.245 108.800 -0.166 0.000 2.201 23 G HA2 -0.199 3.779 3.960 0.029 0.000 0.212 23 G HA3 -0.199 3.779 3.960 0.029 0.000 0.212 23 G C 0.373 175.221 174.900 -0.086 0.000 0.994 23 G CA -0.244 44.790 45.100 -0.110 0.000 0.644 23 G HN 0.851 9.141 8.290 -0.000 0.000 0.508 24 G N 0.954 109.711 108.800 -0.071 0.000 2.476 24 G HA2 0.645 4.623 3.960 0.029 0.000 0.269 24 G HA3 0.645 4.623 3.960 0.029 0.000 0.269 24 G C -1.645 173.218 174.900 -0.062 0.000 1.195 24 G CA -0.398 44.681 45.100 -0.035 0.000 0.843 24 G HN 0.283 8.573 8.290 -0.000 0.000 0.545 25 P HA 0.221 4.641 4.420 -0.000 0.000 0.278 25 P C -0.698 176.579 177.300 -0.039 0.000 1.266 25 P CA -0.496 62.536 63.100 -0.113 0.000 0.807 25 P CB 1.041 32.714 31.700 -0.046 0.000 1.094 26 H N 0.284 119.382 119.070 0.047 0.000 2.511 26 H HA 0.352 4.926 4.556 0.030 0.000 0.346 26 H C 0.718 176.077 175.328 0.051 0.000 1.128 26 H CA 0.026 56.099 56.048 0.042 0.000 1.342 26 H CB 1.354 31.174 29.762 0.096 0.000 1.470 26 H HN 0.386 8.666 8.280 -0.000 0.000 0.546 27 K N 0.843 121.329 120.400 0.144 0.000 3.690 27 K HA 0.201 4.539 4.320 0.029 0.000 0.291 27 K C 1.676 178.319 176.600 0.072 0.000 0.984 27 K CA -0.523 55.809 56.287 0.074 0.000 1.581 27 K CB 0.087 32.603 32.500 0.028 0.000 3.336 27 K HN 0.092 8.342 8.250 -0.000 0.000 0.998 28 V N 1.570 121.482 119.914 -0.004 0.000 2.295 28 V HA -0.114 4.024 4.120 0.029 0.000 0.246 28 V C 1.259 177.359 176.094 0.009 0.000 1.049 28 V CA 1.924 64.223 62.300 -0.002 0.000 1.024 28 V CB -0.430 31.362 31.823 -0.051 0.000 0.648 28 V HN 0.656 8.846 8.190 -0.000 0.000 0.447 29 G N -0.756 107.901 108.800 -0.239 0.000 2.552 29 G HA2 0.591 4.569 3.960 0.029 0.000 0.324 29 G HA3 0.591 4.569 3.960 0.029 0.000 0.324 29 G C -2.961 171.689 174.900 -0.417 0.000 1.217 29 G CA -1.219 43.602 45.100 -0.465 0.000 0.989 29 G HN 0.171 8.461 8.290 -0.000 0.000 0.490 30 P HA 0.103 4.523 4.420 -0.000 0.000 0.275 30 P C -0.307 177.056 177.300 0.105 0.000 1.266 30 P CA -0.782 61.946 63.100 -0.621 0.000 0.793 30 P CB 0.706 31.794 31.700 -1.020 0.000 1.074 31 N N 0.652 119.566 118.700 0.356 0.000 2.513 31 N HA 0.108 4.865 4.740 0.029 0.000 0.274 31 N C 0.050 175.646 175.510 0.145 0.000 1.189 31 N CA -0.130 53.071 53.050 0.251 0.000 0.975 31 N CB 0.421 39.023 38.487 0.191 0.000 1.157 31 N HN 0.223 8.603 8.380 -0.000 0.000 0.465 32 L N 1.259 122.519 121.223 0.062 0.000 2.808 32 L HA 0.210 4.568 4.340 0.029 0.000 0.246 32 L C 0.449 177.276 176.870 -0.072 0.000 1.153 32 L CA -0.502 54.292 54.840 -0.077 0.000 0.956 32 L CB -0.737 41.171 42.059 -0.252 0.000 1.270 32 L HN 0.576 8.806 8.230 -0.000 0.000 0.528 33 H N 1.744 120.787 119.070 -0.045 0.000 3.195 33 H HA 0.186 4.761 4.556 0.031 0.000 0.302 33 H C 1.379 176.696 175.328 -0.020 0.000 0.950 33 H CA 1.192 57.218 56.048 -0.037 0.000 1.398 33 H CB 0.424 30.175 29.762 -0.018 0.000 1.377 33 H HN 0.363 8.643 8.280 -0.000 0.000 0.572 34 G N 4.231 112.781 108.800 -0.417 0.000 2.153 34 G HA2 -0.356 3.622 3.960 0.029 0.000 0.252 34 G HA3 -0.356 3.622 3.960 0.029 0.000 0.252 34 G C 1.237 176.083 174.900 -0.091 0.000 0.994 34 G CA 0.487 45.483 45.100 -0.173 0.000 0.698 34 G HN 0.677 8.967 8.290 -0.000 0.000 0.521 35 I N 0.157 120.617 120.570 -0.183 0.000 2.151 35 I HA 0.090 4.277 4.170 0.029 0.000 0.243 35 I C 1.486 177.472 176.117 -0.218 0.000 1.080 35 I CA 0.412 61.538 61.300 -0.290 0.000 1.339 35 I CB -0.411 37.215 38.000 -0.624 0.000 1.039 35 I HN 0.238 8.448 8.210 -0.000 0.000 0.409 36 F N 0.709 120.630 119.950 -0.048 0.000 2.506 36 F HA 0.416 4.959 4.527 0.025 0.000 0.351 36 F C 1.723 177.512 175.800 -0.018 0.000 1.136 36 F CA 0.652 58.652 58.000 0.001 0.000 1.298 36 F CB -0.007 38.967 39.000 -0.044 0.000 1.145 36 F HN 0.260 8.560 8.300 -0.000 0.000 0.593 37 G N 1.458 110.342 108.800 0.139 0.000 2.454 37 G HA2 -0.306 3.671 3.960 0.029 0.000 0.225 37 G HA3 -0.306 3.671 3.960 0.029 0.000 0.225 37 G C 0.623 175.447 174.900 -0.126 0.000 1.138 37 G CA -0.009 45.090 45.100 -0.002 0.000 0.667 37 G HN 0.688 8.978 8.290 -0.000 0.000 0.512 38 R N 1.093 121.556 120.500 -0.062 0.000 2.679 38 R HA 0.525 4.882 4.340 0.029 0.000 0.269 38 R C 0.439 176.617 176.300 -0.204 0.000 1.076 38 R CA -0.251 55.789 56.100 -0.099 0.000 1.160 38 R CB 0.133 30.453 30.300 0.033 0.000 1.054 38 R HN 0.616 8.886 8.270 -0.000 0.000 0.507 39 H N -0.636 118.402 119.070 -0.054 0.000 2.509 39 H HA 0.109 4.681 4.556 0.027 0.000 0.359 39 H C 0.103 175.312 175.328 -0.199 0.000 1.253 39 H CA 0.077 56.009 56.048 -0.193 0.000 1.373 39 H CB 1.109 30.778 29.762 -0.155 0.000 1.555 39 H HN 0.647 8.927 8.280 -0.000 0.000 0.586 40 S N 0.658 116.224 115.700 -0.223 0.000 2.576 40 S HA 0.266 4.754 4.470 0.029 0.000 0.276 40 S C 0.845 175.284 174.600 -0.269 0.000 1.339 40 S CA -0.288 57.814 58.200 -0.163 0.000 1.039 40 S CB 0.474 63.547 63.200 -0.213 0.000 0.902 40 S HN 1.146 9.456 8.310 -0.000 0.000 0.516 41 G N 2.398 110.853 108.800 -0.576 0.000 2.363 41 G HA2 -0.170 3.808 3.960 0.029 0.000 0.286 41 G HA3 -0.170 3.808 3.960 0.029 0.000 0.286 41 G C 0.212 174.605 174.900 -0.845 0.000 0.975 41 G CA 0.279 44.343 45.100 -1.726 0.000 1.309 41 G HN 0.769 9.059 8.290 -0.000 0.000 0.491 42 Q N -1.335 118.346 119.800 -0.198 0.000 2.081 42 Q HA 0.375 4.733 4.340 0.029 0.000 0.220 42 Q C 1.262 177.429 176.000 0.278 0.000 0.775 42 Q CA 0.363 56.236 55.803 0.117 0.000 0.983 42 Q CB 0.979 29.759 28.738 0.070 0.000 1.188 42 Q HN 1.167 9.437 8.270 -0.000 0.000 0.458 43 A N 2.404 125.469 122.820 0.409 0.000 2.531 43 A HA 0.136 4.474 4.320 0.029 0.000 0.236 43 A C 0.272 178.020 177.584 0.273 0.000 1.062 43 A CA 0.117 52.324 52.037 0.284 0.000 0.760 43 A CB 0.003 19.078 19.000 0.124 0.000 0.995 43 A HN 0.254 8.404 8.150 -0.000 0.000 0.501 44 E N 1.266 121.630 120.200 0.273 0.000 2.249 44 E HA 0.549 4.917 4.350 0.029 0.000 0.280 44 E C 0.615 177.426 176.600 0.352 0.000 1.016 44 E CA -0.447 56.103 56.400 0.249 0.000 0.830 44 E CB 1.015 30.819 29.700 0.173 0.000 1.081 44 E HN 1.648 10.008 8.360 -0.000 0.000 0.395 45 G N 1.490 110.430 108.800 0.235 0.000 2.131 45 G HA2 -0.299 3.679 3.960 0.029 0.000 0.223 45 G HA3 -0.299 3.679 3.960 0.029 0.000 0.223 45 G C -0.862 174.163 174.900 0.208 0.000 0.990 45 G CA 0.178 45.416 45.100 0.229 0.000 0.671 45 G HN 0.550 8.840 8.290 -0.000 0.000 0.521 46 Y N 1.751 121.982 120.300 -0.115 0.000 2.376 46 Y HA 0.561 5.129 4.550 0.029 0.000 0.340 46 Y C 0.388 176.090 175.900 -0.330 0.000 0.965 46 Y CA -0.644 57.215 58.100 -0.403 0.000 1.078 46 Y CB 1.990 39.881 38.460 -0.947 0.000 1.193 46 Y HN 0.409 8.689 8.280 -0.000 0.000 0.452 47 S N 5.155 120.155 115.700 -1.167 0.000 2.466 47 S HA 0.409 4.897 4.470 0.029 0.000 0.313 47 S C -1.100 173.134 174.600 -0.611 0.000 1.078 47 S CA -0.616 57.209 58.200 -0.625 0.000 1.115 47 S CB -0.472 62.477 63.200 -0.419 0.000 1.006 47 S HN 0.497 8.807 8.310 -0.000 0.000 0.487 48 Y N 2.204 122.478 120.300 -0.044 0.000 2.300 48 Y HA 0.383 4.951 4.550 0.032 0.000 0.328 48 Y C 1.812 177.751 175.900 0.065 0.000 1.270 48 Y CA -0.548 57.648 58.100 0.160 0.000 1.352 48 Y CB 0.553 39.130 38.460 0.195 0.000 1.286 48 Y HN 0.708 8.988 8.280 -0.000 0.000 0.536 49 T N -2.470 112.251 114.554 0.278 0.000 2.698 49 T HA 0.039 4.406 4.350 0.029 0.000 0.295 49 T C 0.600 175.378 174.700 0.131 0.000 1.007 49 T CA -0.419 61.775 62.100 0.158 0.000 0.980 49 T CB 0.520 69.472 68.868 0.139 0.000 1.036 49 T HN 0.543 8.783 8.240 -0.000 0.000 0.526 50 D N 0.479 120.927 120.400 0.081 0.000 2.117 50 D HA 0.015 4.673 4.640 0.029 0.000 0.197 50 D C 2.377 178.701 176.300 0.040 0.000 0.987 50 D CA 1.618 55.648 54.000 0.050 0.000 0.829 50 D CB -0.853 39.967 40.800 0.033 0.000 0.961 50 D HN 0.702 9.072 8.370 -0.000 0.000 0.460 51 A N 1.342 124.195 122.820 0.055 0.000 1.869 51 A HA -0.308 4.030 4.320 0.029 0.000 0.218 51 A C 2.033 179.641 177.584 0.039 0.000 1.203 51 A CA 2.180 54.248 52.037 0.051 0.000 0.638 51 A CB -0.940 18.110 19.000 0.082 0.000 0.831 51 A HN 0.306 8.456 8.150 -0.000 0.000 0.450 52 N N 0.391 119.134 118.700 0.071 0.000 2.006 52 N HA -0.174 4.584 4.740 0.029 0.000 0.196 52 N C 1.774 177.241 175.510 -0.071 0.000 1.057 52 N CA 2.244 55.311 53.050 0.029 0.000 0.853 52 N CB -0.578 37.962 38.487 0.090 0.000 1.051 52 N HN 0.485 8.865 8.380 -0.000 0.000 0.423 53 I N 0.840 121.358 120.570 -0.086 0.000 2.121 53 I HA -0.328 3.859 4.170 0.029 0.000 0.243 53 I C 2.360 178.418 176.117 -0.099 0.000 1.047 53 I CA 1.717 62.947 61.300 -0.116 0.000 1.308 53 I CB -0.179 37.785 38.000 -0.060 0.000 1.015 53 I HN 0.207 8.417 8.210 -0.000 0.000 0.410 54 K N 0.475 120.836 120.400 -0.065 0.000 2.057 54 K HA -0.211 4.127 4.320 0.029 0.000 0.207 54 K C 1.951 178.496 176.600 -0.092 0.000 1.049 54 K CA 1.177 57.423 56.287 -0.068 0.000 0.931 54 K CB -0.261 32.213 32.500 -0.043 0.000 0.714 54 K HN 0.015 8.265 8.250 -0.000 0.000 0.440 55 K N 1.332 121.677 120.400 -0.091 0.000 2.059 55 K HA -0.193 4.144 4.320 0.029 0.000 0.212 55 K C -0.092 176.413 176.600 -0.158 0.000 1.050 55 K CA 1.365 57.580 56.287 -0.120 0.000 0.927 55 K CB -0.294 32.144 32.500 -0.105 0.000 0.714 55 K HN 0.357 8.607 8.250 -0.000 0.000 0.447 56 N N -0.059 118.535 118.700 -0.177 0.000 2.614 56 N HA -0.163 4.594 4.740 0.029 0.000 0.276 56 N C -1.469 173.910 175.510 -0.218 0.000 1.119 56 N CA 0.329 53.255 53.050 -0.208 0.000 0.742 56 N CB -0.552 37.806 38.487 -0.215 0.000 0.900 56 N HN -0.012 8.368 8.380 -0.000 0.000 0.549 57 V N 3.318 123.026 119.914 -0.344 0.000 2.481 57 V HA 0.340 4.478 4.120 0.029 0.000 0.286 57 V C 1.040 176.790 176.094 -0.574 0.000 1.042 57 V CA -0.651 61.319 62.300 -0.550 0.000 0.928 57 V CB 1.854 33.002 31.823 -1.124 0.000 0.986 57 V HN 0.324 8.514 8.190 -0.000 0.000 0.462 58 L N 4.372 125.357 121.223 -0.397 0.000 2.278 58 L HA 0.342 4.699 4.340 0.029 0.000 0.287 58 L C -0.604 176.024 176.870 -0.404 0.000 1.072 58 L CA -0.273 54.347 54.840 -0.366 0.000 0.819 58 L CB 0.501 42.450 42.059 -0.183 0.000 1.176 58 L HN 0.724 8.954 8.230 -0.000 0.000 0.435 59 W N 5.163 126.364 121.300 -0.164 0.000 2.581 59 W HA 0.103 4.782 4.660 0.032 0.000 0.359 59 W C 0.328 176.850 176.519 0.006 0.000 1.167 59 W CA -0.773 56.462 57.345 -0.184 0.000 1.517 59 W CB 0.243 29.483 29.460 -0.366 0.000 1.519 59 W HN 0.510 8.690 8.180 -0.000 0.000 0.431 60 D N 0.102 120.713 120.400 0.351 0.000 2.414 60 D HA 0.145 4.803 4.640 0.029 0.000 0.241 60 D C 1.070 177.599 176.300 0.383 0.000 1.008 60 D CA -0.664 53.533 54.000 0.328 0.000 1.001 60 D CB 1.026 41.900 40.800 0.123 0.000 1.277 60 D HN 0.495 8.865 8.370 -0.000 0.000 0.538 61 E N 0.692 120.967 120.200 0.125 0.000 2.110 61 E HA -0.234 4.133 4.350 0.029 0.000 0.193 61 E C 0.861 177.320 176.600 -0.236 0.000 0.988 61 E CA 1.075 57.362 56.400 -0.190 0.000 0.804 61 E CB -0.441 28.871 29.700 -0.646 0.000 0.745 61 E HN 0.367 8.727 8.360 -0.000 0.000 0.458 62 N N 0.715 119.362 118.700 -0.089 0.000 2.270 62 N HA -0.091 4.667 4.740 0.029 0.000 0.181 62 N C 1.428 176.959 175.510 0.036 0.000 1.016 62 N CA 0.879 53.926 53.050 -0.004 0.000 0.870 62 N CB -0.288 38.231 38.487 0.054 0.000 0.979 62 N HN 0.192 8.572 8.380 -0.000 0.000 0.431 63 N N 0.636 119.375 118.700 0.066 0.000 2.092 63 N HA -0.081 4.677 4.740 0.029 0.000 0.189 63 N C 1.638 177.187 175.510 0.065 0.000 1.040 63 N CA 0.801 53.880 53.050 0.048 0.000 0.845 63 N CB -0.192 38.355 38.487 0.100 0.000 1.017 63 N HN 0.131 8.511 8.380 -0.000 0.000 0.426 64 M N 1.006 120.751 119.600 0.241 0.000 2.260 64 M HA -0.151 4.346 4.480 0.029 0.000 0.261 64 M C 2.125 178.495 176.300 0.117 0.000 1.066 64 M CA 1.440 56.873 55.300 0.222 0.000 1.082 64 M CB -0.338 32.360 32.600 0.163 0.000 1.388 64 M HN 0.130 8.420 8.290 -0.000 0.000 0.419 65 S N -0.913 114.819 115.700 0.053 0.000 2.388 65 S HA -0.066 4.422 4.470 0.029 0.000 0.223 65 S C 1.749 176.379 174.600 0.050 0.000 1.034 65 S CA 1.205 59.433 58.200 0.047 0.000 0.963 65 S CB -0.314 62.918 63.200 0.054 0.000 0.827 65 S HN 0.598 8.908 8.310 -0.000 0.000 0.481 66 E N 0.839 121.053 120.200 0.024 0.000 2.072 66 E HA 0.020 4.387 4.350 0.029 0.000 0.191 66 E C 1.634 178.235 176.600 0.001 0.000 0.985 66 E CA 1.326 57.741 56.400 0.025 0.000 0.801 66 E CB -0.516 29.210 29.700 0.042 0.000 0.750 66 E HN 0.693 9.053 8.360 -0.000 0.000 0.452 67 F N 0.890 120.651 119.950 -0.315 0.000 2.065 67 F HA -0.292 4.250 4.527 0.023 0.000 0.298 67 F C 1.823 177.641 175.800 0.030 0.000 1.112 67 F CA 1.328 59.202 58.000 -0.210 0.000 1.212 67 F CB -0.113 38.819 39.000 -0.114 0.000 0.975 67 F HN -0.027 8.273 8.300 -0.000 0.000 0.476 68 L N 0.143 121.308 121.223 -0.096 0.000 2.127 68 L HA -0.253 4.104 4.340 0.029 0.000 0.211 68 L C 2.324 179.182 176.870 -0.020 0.000 1.089 68 L CA 1.782 56.549 54.840 -0.122 0.000 0.757 68 L CB -0.888 41.159 42.059 -0.019 0.000 0.899 68 L HN 0.285 8.515 8.230 -0.000 0.000 0.434 69 T N -1.231 113.326 114.554 0.005 0.000 2.652 69 T HA -0.179 4.189 4.350 0.029 0.000 0.267 69 T C 1.035 175.726 174.700 -0.015 0.000 1.039 69 T CA 1.251 63.365 62.100 0.023 0.000 1.153 69 T CB -0.127 68.772 68.868 0.052 0.000 0.863 69 T HN 0.192 8.432 8.240 -0.000 0.000 0.428 70 N N 1.191 119.888 118.700 -0.006 0.000 2.699 70 N HA 0.255 5.012 4.740 0.029 0.000 0.271 70 N C -3.313 172.221 175.510 0.039 0.000 1.216 70 N CA -1.116 51.923 53.050 -0.018 0.000 0.844 70 N CB 2.027 40.528 38.487 0.023 0.000 1.462 70 N HN -0.005 8.375 8.380 -0.000 0.000 0.555 74 Y N 1.442 121.852 120.300 0.183 0.000 2.145 74 Y HA 0.200 4.760 4.550 0.016 0.000 0.286 74 Y C 0.289 176.305 175.900 0.194 0.000 1.145 74 Y CA 2.017 60.259 58.100 0.235 0.000 1.148 74 Y CB 0.386 39.112 38.460 0.444 0.000 0.981 74 Y HN 0.056 8.336 8.280 -0.000 0.000 0.507 75 I N 0.756 121.504 120.570 0.297 0.000 2.782 75 I HA 0.294 4.482 4.170 0.029 0.000 0.279 75 I C -2.734 173.477 176.117 0.157 0.000 1.247 75 I CA -2.032 59.371 61.300 0.171 0.000 1.062 75 I CB 1.187 39.338 38.000 0.251 0.000 1.421 75 I HN -0.145 8.065 8.210 -0.000 0.000 0.558 76 P HA 0.131 4.551 4.420 -0.000 0.000 0.263 76 P C 1.043 178.388 177.300 0.075 0.000 1.195 76 P CA 0.789 63.935 63.100 0.076 0.000 0.762 76 P CB 0.640 32.364 31.700 0.040 0.000 0.799 77 G N 1.201 110.053 108.800 0.087 0.000 2.168 77 G HA2 -0.180 3.798 3.960 0.029 0.000 0.197 77 G HA3 -0.180 3.798 3.960 0.029 0.000 0.197 77 G C 0.332 175.303 174.900 0.118 0.000 0.997 77 G CA -0.073 45.078 45.100 0.084 0.000 0.658 77 G HN 0.721 9.011 8.290 -0.000 0.000 0.513 78 T N 0.569 115.218 114.554 0.159 0.000 2.910 78 T HA 0.482 4.850 4.350 0.029 0.000 0.293 78 T C 1.653 176.463 174.700 0.184 0.000 1.015 78 T CA 0.430 62.656 62.100 0.210 0.000 1.094 78 T CB 0.619 69.677 68.868 0.317 0.000 0.968 78 T HN 0.454 8.694 8.240 -0.000 0.000 0.521 79 K N 3.824 124.337 120.400 0.187 0.000 2.522 79 K HA 0.135 4.473 4.320 0.029 0.000 0.194 79 K C 0.790 177.486 176.600 0.159 0.000 1.026 79 K CA 0.009 56.385 56.287 0.148 0.000 1.119 79 K CB -0.221 32.353 32.500 0.124 0.000 0.856 79 K HN 0.512 8.762 8.250 -0.000 0.000 0.513 80 M N 2.374 122.101 119.600 0.210 0.000 2.618 80 M HA 0.152 4.649 4.480 0.029 0.000 0.322 80 M C -0.282 176.120 176.300 0.169 0.000 1.471 80 M CA -0.066 55.364 55.300 0.217 0.000 1.450 80 M CB 0.450 33.239 32.600 0.316 0.000 1.444 80 M HN 0.253 8.543 8.290 -0.000 0.000 0.471 81 A N 5.778 128.676 122.820 0.129 0.000 3.052 81 A HA 0.192 4.529 4.320 0.029 0.000 0.266 81 A C -0.750 176.910 177.584 0.126 0.000 1.855 81 A CA -0.069 52.021 52.037 0.089 0.000 1.473 81 A CB -1.038 17.997 19.000 0.058 0.000 1.038 81 A HN 0.806 8.956 8.150 -0.000 0.000 0.619 82 F N 0.859 120.798 119.950 -0.018 0.000 2.553 82 F HA 0.540 5.084 4.527 0.027 0.000 0.335 82 F C 0.957 176.714 175.800 -0.070 0.000 1.148 82 F CA -0.295 57.672 58.000 -0.055 0.000 0.963 82 F CB 1.056 40.010 39.000 -0.076 0.000 1.217 82 F HN 0.314 8.614 8.300 -0.000 0.000 0.441 83 G N 3.296 111.590 108.800 -0.843 0.000 2.552 83 G HA2 0.313 4.291 3.960 0.029 0.000 0.216 83 G HA3 0.313 4.291 3.960 0.029 0.000 0.216 83 G C 0.564 175.022 174.900 -0.736 0.000 1.240 83 G CA 0.799 45.524 45.100 -0.625 0.000 0.796 83 G HN 1.448 9.738 8.290 -0.000 0.000 0.568 84 G N -2.184 105.887 108.800 -1.216 0.000 2.352 84 G HA2 0.338 4.316 3.960 0.029 0.000 0.302 84 G HA3 0.338 4.316 3.960 0.029 0.000 0.302 84 G C -1.604 173.165 174.900 -0.218 0.000 1.370 84 G CA -0.851 43.865 45.100 -0.640 0.000 0.918 84 G HN 0.511 8.801 8.290 -0.000 0.000 0.610 85 L N 1.639 122.917 121.223 0.090 0.000 2.387 85 L HA 0.290 4.647 4.340 0.029 0.000 0.259 85 L C 1.695 178.600 176.870 0.058 0.000 1.050 85 L CA -1.036 53.880 54.840 0.127 0.000 0.922 85 L CB 1.454 43.630 42.059 0.195 0.000 1.280 85 L HN 0.742 8.972 8.230 -0.000 0.000 0.449 86 K N 1.224 121.637 120.400 0.022 0.000 2.147 86 K HA -0.116 4.222 4.320 0.029 0.000 0.205 86 K C 0.314 176.932 176.600 0.031 0.000 1.049 86 K CA 1.130 57.426 56.287 0.015 0.000 0.936 86 K CB -0.224 32.274 32.500 -0.003 0.000 0.722 86 K HN 0.213 8.463 8.250 -0.000 0.000 0.446 87 K N 1.863 122.286 120.400 0.039 0.000 2.297 87 K HA 0.062 4.399 4.320 0.029 0.000 0.286 87 K C 0.992 177.627 176.600 0.058 0.000 1.053 87 K CA -0.107 56.206 56.287 0.043 0.000 0.940 87 K CB 1.270 33.793 32.500 0.038 0.000 1.019 87 K HN 0.147 8.397 8.250 -0.000 0.000 0.475 88 E N 3.883 124.117 120.200 0.056 0.000 2.058 88 E HA -0.293 4.074 4.350 0.029 0.000 0.194 88 E C 1.520 178.169 176.600 0.080 0.000 0.997 88 E CA 1.689 58.133 56.400 0.073 0.000 0.801 88 E CB 0.201 29.939 29.700 0.062 0.000 0.746 88 E HN 0.594 8.954 8.360 -0.000 0.000 0.450 89 K N 0.568 121.002 120.400 0.056 0.000 2.001 89 K HA -0.232 4.106 4.320 0.029 0.000 0.214 89 K C 1.580 178.219 176.600 0.064 0.000 1.050 89 K CA 2.051 58.365 56.287 0.046 0.000 0.934 89 K CB -0.476 32.042 32.500 0.030 0.000 0.718 89 K HN 0.036 8.286 8.250 -0.000 0.000 0.443 90 D N 0.971 121.408 120.400 0.063 0.000 2.123 90 D HA -0.148 4.510 4.640 0.029 0.000 0.196 90 D C 2.249 178.606 176.300 0.094 0.000 0.992 90 D CA 1.227 55.268 54.000 0.068 0.000 0.833 90 D CB -0.208 40.628 40.800 0.060 0.000 0.954 90 D HN 0.366 8.736 8.370 -0.000 0.000 0.455 91 R N 0.613 121.178 120.500 0.109 0.000 2.083 91 R HA -0.103 4.254 4.340 0.029 0.000 0.237 91 R C 2.042 178.464 176.300 0.203 0.000 1.137 91 R CA 0.925 57.105 56.100 0.134 0.000 0.951 91 R CB -0.380 30.000 30.300 0.133 0.000 0.851 91 R HN 0.195 8.465 8.270 -0.000 0.000 0.434 92 N N 1.029 119.876 118.700 0.246 0.000 2.043 92 N HA -0.152 4.606 4.740 0.029 0.000 0.193 92 N C 1.361 177.031 175.510 0.267 0.000 1.037 92 N CA 1.513 54.781 53.050 0.363 0.000 0.851 92 N CB -0.566 38.004 38.487 0.139 0.000 1.027 92 N HN 0.217 8.597 8.380 -0.000 0.000 0.422 93 D N 0.722 121.212 120.400 0.150 0.000 2.144 93 D HA -0.124 4.533 4.640 0.029 0.000 0.199 93 D C 2.116 178.523 176.300 0.179 0.000 0.984 93 D CA 0.379 54.460 54.000 0.134 0.000 0.834 93 D CB -0.428 40.423 40.800 0.085 0.000 0.955 93 D HN 0.134 8.504 8.370 -0.000 0.000 0.465 94 L N 1.170 122.492 121.223 0.166 0.000 1.970 94 L HA -0.166 4.191 4.340 0.029 0.000 0.212 94 L C 2.264 179.271 176.870 0.229 0.000 1.071 94 L CA 1.512 56.460 54.840 0.180 0.000 0.751 94 L CB -0.564 41.568 42.059 0.122 0.000 0.889 94 L HN -0.036 8.194 8.230 -0.000 0.000 0.432 95 I N -0.989 119.699 120.570 0.197 0.000 2.335 95 I HA -0.309 3.879 4.170 0.029 0.000 0.251 95 I C 2.151 178.345 176.117 0.127 0.000 1.129 95 I CA 1.607 62.986 61.300 0.133 0.000 1.402 95 I CB -0.747 37.214 38.000 -0.065 0.000 1.069 95 I HN 0.356 8.566 8.210 -0.000 0.000 0.424 96 T N -0.161 114.539 114.554 0.244 0.000 2.777 96 T HA -0.239 4.129 4.350 0.029 0.000 0.266 96 T C 1.773 176.532 174.700 0.098 0.000 1.040 96 T CA 1.409 63.615 62.100 0.177 0.000 1.141 96 T CB -0.431 68.539 68.868 0.169 0.000 0.868 96 T HN 0.386 8.626 8.240 -0.000 0.000 0.444 97 Y N 1.651 121.976 120.300 0.042 0.000 2.200 97 Y HA -0.012 4.555 4.550 0.028 0.000 0.290 97 Y C 1.938 177.826 175.900 -0.020 0.000 1.137 97 Y CA 1.009 59.112 58.100 0.005 0.000 1.163 97 Y CB -0.445 38.025 38.460 0.016 0.000 0.988 97 Y HN 0.104 8.384 8.280 -0.000 0.000 0.518 98 L N 0.521 121.790 121.223 0.076 0.000 2.005 98 L HA -0.236 4.122 4.340 0.029 0.000 0.207 98 L C 2.624 179.494 176.870 -0.000 0.000 1.072 98 L CA 1.947 56.813 54.840 0.045 0.000 0.744 98 L CB -0.758 41.444 42.059 0.238 0.000 0.895 98 L HN 0.131 8.361 8.230 -0.000 0.000 0.433 99 K N 0.176 120.492 120.400 -0.140 0.000 2.127 99 K HA -0.277 4.060 4.320 0.029 0.000 0.212 99 K C 2.152 178.613 176.600 -0.232 0.000 1.050 99 K CA 1.681 57.731 56.287 -0.396 0.000 0.929 99 K CB 0.095 32.403 32.500 -0.320 0.000 0.715 99 K HN 0.112 8.362 8.250 -0.000 0.000 0.457 100 K N -0.006 120.261 120.400 -0.222 0.000 1.995 100 K HA -0.016 4.321 4.320 0.029 0.000 0.207 100 K C 2.203 178.635 176.600 -0.279 0.000 1.041 100 K CA 1.458 57.605 56.287 -0.233 0.000 0.942 100 K CB -0.747 31.612 32.500 -0.235 0.000 0.731 100 K HN 0.285 8.535 8.250 -0.000 0.000 0.439 101 A N 1.252 123.796 122.820 -0.460 0.000 2.067 101 A HA -0.090 4.248 4.320 0.029 0.000 0.219 101 A C 1.896 179.342 177.584 -0.229 0.000 1.158 101 A CA 1.987 53.770 52.037 -0.423 0.000 0.661 101 A CB -0.716 17.804 19.000 -0.800 0.000 0.801 101 A HN 0.504 8.654 8.150 -0.000 0.000 0.452 102 T N -2.606 111.791 114.554 -0.262 0.000 3.163 102 T HA 0.276 4.644 4.350 0.029 0.000 0.252 102 T C 0.451 174.792 174.700 -0.598 0.000 1.056 102 T CA 0.315 62.172 62.100 -0.405 0.000 0.947 102 T CB -0.036 68.686 68.868 -0.244 0.000 1.016 102 T HN 0.360 8.600 8.240 -0.000 0.000 0.554 103 E N 0.000 120.025 120.200 -0.292 0.000 2.725 103 E HA 0.000 4.368 4.350 0.029 0.000 0.291 103 E CA 0.000 56.284 56.400 -0.193 0.000 0.976 103 E CB 0.000 29.636 29.700 -0.106 0.000 0.812 103 E HN 0.000 8.360 8.360 -0.000 0.000 0.440