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 1o5e_1_L DATA FIRST_RESID 5 DATA SEQUENCE PLYPVQVSSA DARLMVFDKT EGTWRLLcSS RSNARVAGLS cEEMGFLRAL DATA SEQUENCE THSELDVRTA GAAGTSGFFc VDEGRLPHTQ RLLEVISVcD cPRGRFLAAI DATA SEQUENCE cQDCGRRKLP 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 P HA 0.000 4.429 4.420 0.015 0.000 0.216 5 P C 0.000 177.319 177.300 0.031 0.000 1.155 5 P CA 0.000 63.105 63.100 0.009 0.000 0.800 5 P CB 0.000 31.706 31.700 0.010 0.000 0.726 6 L N 0.904 122.140 121.223 0.022 0.000 2.529 6 L HA -0.121 4.271 4.340 0.087 0.000 0.287 6 L C 0.293 177.231 176.870 0.114 0.000 1.241 6 L CA 0.164 55.049 54.840 0.076 0.000 0.857 6 L CB 0.281 42.401 42.059 0.102 0.000 1.113 6 L HN -0.339 7.892 8.230 0.001 0.000 0.504 7 Y N 4.100 124.438 120.300 0.063 0.000 2.309 7 Y HA 0.111 4.687 4.550 0.043 0.000 0.327 7 Y C -0.546 175.472 175.900 0.198 0.000 1.172 7 Y CA -1.693 56.455 58.100 0.080 0.000 1.280 7 Y CB 0.664 39.159 38.460 0.059 0.000 1.234 7 Y HN -0.305 8.139 8.280 0.273 0.000 0.512 8 P HA -0.068 4.390 4.420 0.064 0.000 0.226 8 P C -1.846 175.620 177.300 0.275 0.000 1.153 8 P CA 1.236 64.317 63.100 -0.032 0.000 0.777 8 P CB 0.663 32.239 31.700 -0.207 0.000 0.794 9 V N -1.526 118.554 119.914 0.277 0.000 2.417 9 V HA 0.399 4.918 4.120 0.404 -0.157 0.291 9 V C -0.910 175.437 176.094 0.422 0.000 1.024 9 V CA -0.920 61.618 62.300 0.398 0.000 0.861 9 V CB 1.817 33.858 31.823 0.362 0.000 0.985 9 V HN -0.656 7.570 8.190 0.134 0.045 0.436 10 Q N 5.010 124.990 119.800 0.300 0.000 2.484 10 Q HA 0.405 4.852 4.340 0.178 0.000 0.285 10 Q C -2.080 173.983 176.000 0.105 0.000 1.097 10 Q CA -2.277 53.604 55.803 0.130 0.000 0.802 10 Q CB 4.756 33.411 28.738 -0.138 0.000 1.444 10 Q HN 0.573 9.044 8.270 0.334 0.000 0.429 11 V N 0.158 120.113 119.914 0.069 0.000 2.841 11 V HA 0.593 4.938 4.120 0.061 -0.189 0.310 11 V C -1.456 174.644 176.094 0.009 0.000 1.090 11 V CA -2.639 59.688 62.300 0.045 0.000 0.930 11 V CB 3.816 35.646 31.823 0.012 0.000 1.014 11 V HN 0.188 8.419 8.190 0.068 0.000 0.425 12 S N 5.736 121.442 115.700 0.010 0.000 2.565 12 S HA 0.170 4.625 4.470 -0.026 0.000 0.276 12 S C 1.003 175.602 174.600 -0.002 0.000 1.326 12 S CA -0.239 57.959 58.200 -0.002 0.000 1.045 12 S CB 1.095 64.307 63.200 0.021 0.000 0.918 12 S HN 0.305 8.636 8.310 0.035 0.000 0.505 13 S N 6.994 122.690 115.700 -0.006 0.000 2.575 13 S HA 0.087 4.551 4.470 -0.009 0.000 0.215 13 S C 0.236 174.835 174.600 -0.001 0.000 0.966 13 S CA 1.039 59.237 58.200 -0.005 0.000 0.911 13 S CB -0.018 63.182 63.200 -0.001 0.000 0.780 13 S HN 0.324 8.626 8.310 -0.013 0.000 0.514 14 A N 2.582 125.404 122.820 0.004 0.000 1.942 14 A HA 0.067 4.390 4.320 0.005 0.000 0.209 14 A C 0.302 177.895 177.584 0.015 0.000 1.214 14 A CA 1.454 53.496 52.037 0.009 0.000 0.686 14 A CB 0.885 19.893 19.000 0.013 0.000 0.871 14 A HN -0.072 8.008 8.150 0.005 0.073 0.460 15 D N -5.457 114.960 120.400 0.028 0.000 2.594 15 D HA 0.049 4.699 4.640 0.017 0.000 0.256 15 D C -0.372 175.952 176.300 0.040 0.000 1.393 15 D CA -0.904 53.116 54.000 0.034 0.000 0.797 15 D CB 0.094 40.929 40.800 0.058 0.000 1.110 15 D HN -0.510 7.879 8.370 0.033 0.000 0.495 16 A N -2.284 120.553 122.820 0.028 0.000 2.799 16 A HA -0.506 3.969 4.320 0.003 -0.154 0.274 16 A C -0.808 176.821 177.584 0.074 0.000 1.393 16 A CA 1.296 53.347 52.037 0.023 0.000 0.909 16 A CB -1.745 17.254 19.000 -0.001 0.000 1.012 16 A HN -0.240 7.920 8.150 0.018 0.000 0.653 17 R N -3.571 117.007 120.500 0.130 0.000 2.543 17 R HA 0.018 4.640 4.340 0.256 -0.128 0.277 17 R C -0.395 176.010 176.300 0.175 0.000 1.074 17 R CA -0.485 55.758 56.100 0.238 0.000 1.076 17 R CB 0.745 31.291 30.300 0.409 0.000 0.993 17 R HN -0.606 7.936 8.270 0.118 -0.202 0.459 18 L N 2.730 124.077 121.223 0.207 0.000 2.350 18 L HA 0.471 5.044 4.340 0.140 -0.149 0.275 18 L C -0.639 176.343 176.870 0.186 0.000 1.099 18 L CA -0.734 54.210 54.840 0.172 0.000 0.808 18 L CB 1.377 43.539 42.059 0.173 0.000 1.149 18 L HN -0.281 8.111 8.230 0.269 0.000 0.442 19 M N 1.175 120.898 119.600 0.205 0.000 2.326 19 M HA 0.646 5.472 4.480 0.264 -0.188 0.306 19 M C -1.629 174.963 176.300 0.486 0.000 1.054 19 M CA -0.729 54.755 55.300 0.307 0.000 0.922 19 M CB 3.841 36.580 32.600 0.232 0.000 1.632 19 M HN 0.432 8.839 8.290 0.194 0.000 0.436 20 V N 1.261 121.478 119.914 0.505 0.000 2.656 20 V HA 0.740 5.317 4.120 0.445 -0.190 0.307 20 V C -1.200 175.079 176.094 0.308 0.000 1.051 20 V CA -1.698 60.835 62.300 0.387 0.000 0.893 20 V CB 3.263 35.156 31.823 0.117 0.000 0.999 20 V HN 0.897 9.258 8.190 0.461 0.106 0.426 21 F N 7.171 126.988 119.950 -0.222 0.000 2.443 21 F HA 0.197 4.168 4.527 -1.181 -0.153 0.353 21 F C -0.704 174.950 175.800 -0.244 0.000 1.101 21 F CA 0.017 57.567 58.000 -0.750 0.000 1.226 21 F CB 1.764 40.174 39.000 -0.985 0.000 1.140 21 F HN 0.468 8.866 8.300 0.164 0.000 0.557 22 D N 8.099 127.937 120.400 -0.936 0.000 2.472 22 D HA 0.309 4.838 4.640 -0.184 0.000 0.234 22 D C -0.036 175.588 176.300 -1.126 0.000 1.088 22 D CA -1.905 51.741 54.000 -0.590 0.000 0.882 22 D CB 0.348 40.908 40.800 -0.400 0.000 1.037 22 D HN 0.581 8.176 8.370 -1.292 0.000 0.520 23 K N 5.059 124.933 120.400 -0.875 0.000 2.280 23 K HA -0.226 3.581 4.320 -0.855 0.000 0.202 23 K C 1.043 177.458 176.600 -0.308 0.000 1.047 23 K CA 2.399 58.351 56.287 -0.558 0.000 0.942 23 K CB -0.528 31.928 32.500 -0.073 0.000 0.739 23 K HN 0.408 8.350 8.250 -0.514 0.000 0.457 24 T N -5.598 108.798 114.554 -0.264 0.000 3.088 24 T HA -0.029 4.251 4.350 -0.117 0.000 0.259 24 T C 1.014 175.604 174.700 -0.183 0.000 1.122 24 T CA 1.469 63.471 62.100 -0.163 0.000 1.095 24 T CB 0.462 69.259 68.868 -0.118 0.000 0.930 24 T HN -0.355 7.889 8.240 -0.276 -0.169 0.508 25 E N 0.151 120.182 120.200 -0.281 0.000 2.332 25 E HA 0.019 4.272 4.350 -0.162 0.000 0.202 25 E C 0.772 177.240 176.600 -0.220 0.000 0.877 25 E CA 0.182 56.440 56.400 -0.237 0.000 0.979 25 E CB 1.506 31.044 29.700 -0.271 0.000 0.969 25 E HN -0.463 7.585 8.360 -0.404 0.069 0.495 26 G N 1.487 110.060 108.800 -0.378 0.000 2.132 26 G HA2 -0.375 3.571 3.960 -0.023 0.000 0.234 26 G HA3 -0.375 3.597 3.960 0.020 0.000 0.234 26 G C -0.939 173.903 174.900 -0.097 0.000 0.989 26 G CA 0.592 45.613 45.100 -0.131 0.000 0.676 26 G HN 0.440 8.245 8.290 -0.635 0.103 0.522 27 T N -4.090 110.235 114.554 -0.382 0.000 2.926 27 T HA 0.323 4.669 4.350 -0.006 0.000 0.289 27 T C -1.491 172.922 174.700 -0.478 0.000 1.054 27 T CA -2.442 59.517 62.100 -0.235 0.000 1.015 27 T CB 3.003 71.782 68.868 -0.148 0.000 1.167 27 T HN -0.878 6.983 8.240 -0.576 0.034 0.526 28 W N -1.608 119.712 121.300 0.034 0.000 2.496 28 W HA 0.513 5.432 4.660 0.150 -0.169 0.327 28 W C -0.718 175.766 176.519 -0.058 0.000 1.086 28 W CA -0.964 56.423 57.345 0.070 0.000 1.222 28 W CB 2.005 31.517 29.460 0.087 0.000 1.304 28 W HN 0.532 8.863 8.180 0.251 0.000 0.547 29 R N -1.442 119.140 120.500 0.136 0.000 2.803 29 R HA 0.437 4.735 4.340 -0.219 -0.090 0.276 29 R C -1.355 174.974 176.300 0.048 0.000 0.978 29 R CA -1.399 54.659 56.100 -0.070 0.000 0.939 29 R CB 4.078 34.193 30.300 -0.308 0.000 1.179 29 R HN 1.009 9.333 8.270 0.280 0.114 0.472 30 L N -0.346 120.767 121.223 -0.185 0.000 2.439 30 L HA 0.479 5.004 4.340 0.016 -0.175 0.259 30 L C -0.709 176.296 176.870 0.225 0.000 1.129 30 L CA -1.770 53.015 54.840 -0.090 0.000 0.803 30 L CB 1.799 43.555 42.059 -0.506 0.000 1.161 30 L HN -0.027 7.926 8.230 -0.463 0.000 0.462 31 L N -0.562 120.858 121.223 0.329 0.000 2.280 31 L HA 0.301 5.018 4.340 0.376 -0.152 0.287 31 L C -1.066 176.041 176.870 0.394 0.000 1.023 31 L CA -1.336 53.715 54.840 0.352 0.000 0.819 31 L CB 1.605 43.813 42.059 0.249 0.000 1.212 31 L HN 0.173 8.587 8.230 0.305 0.000 0.420 32 c N 6.656 125.468 118.600 0.354 0.000 2.657 32 c HA -0.019 4.799 4.570 0.202 -0.127 0.420 32 c C 0.252 174.420 174.090 0.129 0.000 1.323 32 c CA 0.243 56.685 56.329 0.189 0.000 1.894 32 c CB -0.542 41.993 42.510 0.043 0.000 2.681 32 c HN 0.462 8.908 8.230 0.360 0.000 0.613 33 S N 7.872 123.626 115.700 0.090 0.000 2.572 33 S HA -0.117 4.538 4.470 0.062 -0.148 0.279 33 S C -0.248 174.364 174.600 0.020 0.000 1.341 33 S CA 1.616 59.846 58.200 0.051 0.000 1.043 33 S CB 0.846 64.064 63.200 0.030 0.000 0.887 33 S HN 0.178 8.535 8.310 0.079 0.000 0.516 34 S N 4.637 120.343 115.700 0.009 0.000 2.656 34 S HA 0.353 4.822 4.470 -0.002 0.000 0.273 34 S C 0.429 175.025 174.600 -0.007 0.000 1.168 34 S CA -1.015 57.184 58.200 -0.000 0.000 0.817 34 S CB 2.252 65.454 63.200 0.003 0.000 1.146 34 S HN 0.148 8.748 8.310 0.004 -0.288 0.475 35 R N -2.170 118.325 120.500 -0.007 0.000 2.280 35 R HA -0.092 4.248 4.340 0.001 0.000 0.207 35 R C 0.240 176.530 176.300 -0.016 0.000 1.043 35 R CA 1.869 57.965 56.100 -0.006 0.000 1.006 35 R CB -0.596 29.702 30.300 -0.003 0.000 0.885 35 R HN 0.349 8.684 8.270 -0.007 -0.069 0.467 36 S N -0.257 115.428 115.700 -0.025 0.000 2.614 36 S HA 0.236 4.687 4.470 -0.032 0.000 0.230 36 S C 0.037 174.590 174.600 -0.078 0.000 0.952 36 S CA -0.561 57.616 58.200 -0.038 0.000 0.949 36 S CB -0.328 62.854 63.200 -0.030 0.000 0.786 36 S HN -0.375 7.974 8.310 -0.020 -0.051 0.478 37 N N 2.951 121.585 118.700 -0.110 0.000 2.096 37 N HA -0.473 4.165 4.740 -0.171 0.000 0.195 37 N C 1.279 176.538 175.510 -0.418 0.000 1.017 37 N CA 3.754 56.656 53.050 -0.247 0.000 0.870 37 N CB -0.540 37.766 38.487 -0.302 0.000 1.024 37 N HN -0.557 7.694 8.380 -0.071 0.087 0.434 38 A N -1.399 121.211 122.820 -0.349 0.000 1.933 38 A HA -0.251 3.845 4.320 -0.374 0.000 0.218 38 A C 2.329 179.857 177.584 -0.093 0.000 1.175 38 A CA 2.773 54.681 52.037 -0.215 0.000 0.628 38 A CB -0.469 18.543 19.000 0.020 0.000 0.814 38 A HN 0.296 8.312 8.150 -0.209 0.009 0.444 39 R N -1.162 119.298 120.500 -0.067 0.000 2.090 39 R HA -0.161 4.173 4.340 -0.010 0.000 0.228 39 R C 2.312 178.595 176.300 -0.028 0.000 1.110 39 R CA 1.896 57.980 56.100 -0.028 0.000 0.973 39 R CB -0.525 29.763 30.300 -0.020 0.000 0.869 39 R HN -0.512 7.700 8.270 -0.076 0.013 0.440 40 V N 0.165 120.049 119.914 -0.051 0.000 2.427 40 V HA -0.464 3.652 4.120 -0.006 0.000 0.248 40 V C 1.563 177.647 176.094 -0.017 0.000 1.051 40 V CA 4.683 66.967 62.300 -0.027 0.000 1.048 40 V CB -0.292 31.513 31.823 -0.029 0.000 0.666 40 V HN -0.017 8.126 8.190 -0.077 0.000 0.456 41 A N -0.101 122.684 122.820 -0.059 0.000 1.873 41 A HA -0.313 4.013 4.320 0.010 0.000 0.215 41 A C 1.765 179.360 177.584 0.019 0.000 1.186 41 A CA 3.425 55.451 52.037 -0.018 0.000 0.616 41 A CB -0.812 18.166 19.000 -0.037 0.000 0.823 41 A HN 0.488 8.562 8.150 -0.127 0.000 0.442 42 G N -1.402 107.408 108.800 0.016 0.000 2.446 42 G HA2 -0.300 3.686 3.960 0.043 0.000 0.217 42 G HA3 -0.300 3.679 3.960 0.031 0.000 0.217 42 G C 1.018 175.946 174.900 0.046 0.000 1.168 42 G CA 1.866 46.987 45.100 0.035 0.000 0.771 42 G HN -0.270 8.016 8.290 -0.007 0.000 0.551 43 L N 1.609 122.855 121.223 0.038 0.000 2.027 43 L HA -0.151 4.220 4.340 0.052 0.000 0.206 43 L C 1.814 178.729 176.870 0.075 0.000 1.074 43 L CA 1.936 56.806 54.840 0.050 0.000 0.745 43 L CB -0.151 41.929 42.059 0.035 0.000 0.898 43 L HN 0.002 8.140 8.230 0.023 0.106 0.433 44 S N 0.007 115.752 115.700 0.076 0.000 2.370 44 S HA -0.419 4.128 4.470 0.128 0.000 0.226 44 S C 2.335 177.025 174.600 0.149 0.000 1.033 44 S CA 4.305 62.572 58.200 0.113 0.000 1.011 44 S CB -0.279 62.981 63.200 0.100 0.000 0.852 44 S HN 0.095 8.328 8.310 0.055 0.110 0.457 45 c N 1.462 120.137 118.600 0.125 0.000 2.453 45 c HA -0.211 4.518 4.570 0.265 0.000 0.277 45 c C 2.197 176.423 174.090 0.227 0.000 1.262 45 c CA 3.204 59.647 56.329 0.189 0.000 1.718 45 c CB -1.756 40.807 42.510 0.088 0.000 2.031 45 c HN -0.135 8.146 8.230 0.086 0.000 0.480 46 E N 0.617 120.898 120.200 0.135 0.000 2.058 46 E HA -0.293 4.310 4.350 0.093 -0.197 0.194 46 E C 3.292 179.934 176.600 0.070 0.000 0.997 46 E CA 2.756 59.213 56.400 0.094 0.000 0.801 46 E CB -0.232 29.509 29.700 0.068 0.000 0.746 46 E HN -0.143 8.283 8.360 0.109 0.000 0.450 47 E N 0.162 120.421 120.200 0.097 0.000 2.086 47 E HA -0.295 4.120 4.350 0.109 0.000 0.200 47 E C 1.694 178.302 176.600 0.013 0.000 1.012 47 E CA 2.648 59.119 56.400 0.119 0.000 0.812 47 E CB -0.198 29.622 29.700 0.199 0.000 0.743 47 E HN -0.239 8.186 8.360 0.109 0.000 0.453 48 M N -3.541 116.076 119.600 0.029 0.000 2.619 48 M HA -0.064 4.075 4.480 -0.570 0.000 0.251 48 M C 0.693 176.760 176.300 -0.389 0.000 1.106 48 M CA 0.988 56.170 55.300 -0.197 0.000 1.086 48 M CB 0.796 33.497 32.600 0.169 0.000 1.465 48 M HN -0.609 7.760 8.290 0.149 0.010 0.506 49 G N -2.879 105.774 108.800 -0.245 0.000 2.134 49 G HA2 -0.328 3.524 3.960 -0.181 0.000 0.209 49 G HA3 -0.328 3.397 3.960 -0.391 0.000 0.209 49 G C -0.530 174.181 174.900 -0.315 0.000 0.993 49 G CA -0.163 44.759 45.100 -0.297 0.000 0.669 49 G HN -0.056 7.973 8.290 -0.094 0.204 0.519 50 F N -2.634 117.287 119.950 -0.048 0.000 2.408 50 F HA 0.179 4.689 4.527 -0.029 0.000 0.325 50 F C 0.091 175.882 175.800 -0.015 0.000 1.082 50 F CA -1.321 56.663 58.000 -0.027 0.000 1.032 50 F CB 1.762 40.754 39.000 -0.014 0.000 1.259 50 F HN -0.431 7.937 8.300 0.114 0.000 0.503 51 L N 0.027 121.359 121.223 0.183 0.000 2.162 51 L HA -0.124 4.258 4.340 0.071 0.000 0.205 51 L C -0.864 176.060 176.870 0.091 0.000 1.086 51 L CA 1.758 56.656 54.840 0.097 0.000 0.778 51 L CB 0.534 42.634 42.059 0.069 0.000 0.928 51 L HN 0.620 8.979 8.230 0.215 0.000 0.446 52 R N -7.401 113.158 120.500 0.098 0.000 2.741 52 R HA 0.112 4.492 4.340 0.068 0.000 0.274 52 R C -2.209 174.115 176.300 0.040 0.000 1.029 52 R CA -1.969 54.169 56.100 0.065 0.000 0.880 52 R CB 2.124 32.451 30.300 0.046 0.000 1.264 52 R HN -0.779 7.564 8.270 0.121 0.000 0.465 53 A N -0.192 122.646 122.820 0.030 0.000 2.305 53 A HA 0.312 4.718 4.320 -0.033 -0.106 0.322 53 A C -0.792 176.800 177.584 0.014 0.000 1.187 53 A CA -1.096 50.946 52.037 0.009 0.000 0.825 53 A CB 0.973 19.998 19.000 0.040 0.000 1.164 53 A HN 0.303 8.477 8.150 0.040 0.000 0.498 54 L N 2.255 123.474 121.223 -0.007 0.000 2.253 54 L HA 0.110 4.451 4.340 0.002 0.000 0.205 54 L C 0.864 177.728 176.870 -0.010 0.000 1.078 54 L CA 1.818 56.653 54.840 -0.008 0.000 0.805 54 L CB 1.066 43.112 42.059 -0.022 0.000 0.963 54 L HN 1.112 9.207 8.230 -0.030 0.117 0.459 55 T N -4.357 110.190 114.554 -0.012 0.000 2.718 55 T HA 0.230 4.549 4.350 -0.051 0.000 0.306 55 T C -2.484 172.219 174.700 0.005 0.000 1.485 55 T CA -1.120 60.951 62.100 -0.048 0.000 0.997 55 T CB 0.961 69.778 68.868 -0.085 0.000 1.504 55 T HN -0.558 7.675 8.240 -0.012 0.000 0.497 56 H N -0.806 118.252 119.070 -0.021 0.000 3.017 56 H HA 0.892 5.536 4.556 -0.022 -0.102 0.346 56 H C -2.157 173.157 175.328 -0.023 0.000 1.286 56 H CA -1.466 54.571 56.048 -0.018 0.000 1.120 56 H CB 3.232 32.991 29.762 -0.005 0.000 1.860 56 H HN 0.195 8.199 8.280 -0.459 0.000 0.542 57 S N -1.933 113.824 115.700 0.095 0.000 2.819 57 S HA 0.224 4.675 4.470 -0.032 0.000 0.299 57 S C -2.212 172.417 174.600 0.050 0.000 1.192 57 S CA -0.664 57.544 58.200 0.014 0.000 0.847 57 S CB 2.626 65.793 63.200 -0.055 0.000 1.224 57 S HN 0.500 8.902 8.310 0.153 0.000 0.537 58 E N 1.137 121.320 120.200 -0.029 0.000 2.191 58 E HA 0.678 5.164 4.350 -0.087 -0.189 0.263 58 E C -1.095 175.377 176.600 -0.214 0.000 0.881 58 E CA -1.243 55.102 56.400 -0.091 0.000 0.757 58 E CB 2.324 32.001 29.700 -0.038 0.000 1.147 58 E HN 0.131 8.464 8.360 -0.046 0.000 0.414 59 L N 4.662 125.611 121.223 -0.457 0.000 2.365 59 L HA 0.238 4.379 4.340 -0.331 0.000 0.267 59 L C -1.941 174.603 176.870 -0.544 0.000 1.033 59 L CA -0.858 53.622 54.840 -0.600 0.000 0.802 59 L CB 2.379 43.840 42.059 -0.997 0.000 1.267 59 L HN 0.747 8.534 8.230 -0.560 0.106 0.457 60 D N -1.080 119.150 120.400 -0.284 0.000 2.593 60 D HA 0.327 5.126 4.640 -0.004 -0.161 0.251 60 D C 0.456 176.857 176.300 0.167 0.000 1.140 60 D CA -1.128 52.853 54.000 -0.032 0.000 0.855 60 D CB 2.989 43.781 40.800 -0.013 0.000 1.267 60 D HN 0.306 8.537 8.370 -0.232 0.000 0.532 61 V N 8.301 128.455 119.914 0.401 0.000 2.324 61 V HA -0.389 4.241 4.120 0.599 -0.150 0.250 61 V C 1.527 177.755 176.094 0.224 0.000 1.060 61 V CA 2.795 65.365 62.300 0.449 0.000 1.042 61 V CB 0.438 32.535 31.823 0.458 0.000 0.650 61 V HN 0.800 9.235 8.190 0.407 0.000 0.450 62 R N -3.042 117.551 120.500 0.155 0.000 2.241 62 R HA -0.154 4.405 4.340 0.085 -0.168 0.224 62 R C 1.485 177.829 176.300 0.074 0.000 1.101 62 R CA 2.388 58.546 56.100 0.096 0.000 0.995 62 R CB -0.113 30.227 30.300 0.066 0.000 0.870 62 R HN -0.027 8.531 8.270 0.157 -0.194 0.463 63 T N -7.230 107.368 114.554 0.074 0.000 2.959 63 T HA 0.163 4.539 4.350 0.043 0.000 0.254 63 T C 0.944 175.680 174.700 0.061 0.000 1.003 63 T CA 0.394 62.523 62.100 0.049 0.000 0.950 63 T CB 1.520 70.402 68.868 0.023 0.000 1.090 63 T HN -0.308 7.826 8.240 0.088 0.158 0.503 64 A N 0.016 122.896 122.820 0.100 0.000 2.035 64 A HA 0.251 4.622 4.320 0.086 0.000 0.208 64 A C -0.399 177.279 177.584 0.157 0.000 1.206 64 A CA 0.056 52.170 52.037 0.129 0.000 0.773 64 A CB 1.290 20.389 19.000 0.165 0.000 0.878 64 A HN 0.283 8.508 8.150 0.125 0.000 0.469 65 G N -1.915 106.990 108.800 0.176 0.000 2.566 65 G HA2 -0.267 3.784 3.960 0.100 0.000 0.599 65 G HA3 -0.267 3.747 3.960 0.090 0.000 0.599 65 G C -0.840 174.128 174.900 0.113 0.000 1.292 65 G CA -0.845 44.328 45.100 0.121 0.000 0.922 65 G HN -0.419 7.870 8.290 0.199 0.121 0.514 66 A N -0.575 122.258 122.820 0.022 0.000 2.014 66 A HA 0.020 4.235 4.320 -0.176 0.000 0.210 66 A C 0.772 178.299 177.584 -0.095 0.000 1.188 66 A CA 1.663 53.645 52.037 -0.091 0.000 0.731 66 A CB 0.510 19.447 19.000 -0.106 0.000 0.858 66 A HN 0.312 8.476 8.150 0.023 0.000 0.464 67 A N -3.527 119.275 122.820 -0.029 0.000 2.846 67 A HA -0.228 4.091 4.320 -0.003 0.000 0.287 67 A C 0.140 177.706 177.584 -0.031 0.000 1.469 67 A CA 0.324 52.350 52.037 -0.017 0.000 0.757 67 A CB -2.609 16.391 19.000 -0.001 0.000 1.033 67 A HN 0.101 8.246 8.150 -0.008 0.000 0.516 68 G N -3.868 104.914 108.800 -0.030 0.000 2.212 68 G HA2 -0.301 3.655 3.960 -0.006 0.000 0.255 68 G HA3 -0.301 3.662 3.960 0.004 0.000 0.255 68 G C -0.632 174.270 174.900 0.004 0.000 1.062 68 G CA -0.127 44.967 45.100 -0.009 0.000 0.815 68 G HN 0.333 8.603 8.290 -0.033 0.000 0.497 69 T N -5.257 109.262 114.554 -0.059 0.000 2.927 69 T HA 0.532 4.990 4.350 0.048 -0.080 0.286 69 T C -0.728 173.890 174.700 -0.136 0.000 1.040 69 T CA -2.360 59.698 62.100 -0.070 0.000 1.010 69 T CB 2.651 71.417 68.868 -0.171 0.000 1.177 69 T HN -0.702 7.477 8.240 -0.100 0.000 0.546 70 S N 1.875 117.469 115.700 -0.176 0.000 2.279 70 S HA 0.309 4.670 4.470 -0.181 0.000 0.176 70 S C -0.824 173.602 174.600 -0.290 0.000 1.554 70 S CA -0.284 57.796 58.200 -0.200 0.000 1.242 70 S CB 0.673 63.785 63.200 -0.145 0.000 1.163 70 S HN 0.385 8.597 8.310 -0.163 0.000 0.449 71 G N 2.011 110.575 108.800 -0.393 0.000 2.483 71 G HA2 -0.208 3.587 3.960 -0.276 0.000 0.521 71 G HA3 -0.208 3.566 3.960 -0.310 0.000 0.521 71 G C -2.665 171.796 174.900 -0.731 0.000 1.278 71 G CA -0.482 44.370 45.100 -0.413 0.000 0.965 71 G HN -0.123 7.909 8.290 -0.429 0.000 0.504 72 F N -2.814 117.015 119.950 -0.201 0.000 2.603 72 F HA 0.954 5.625 4.527 -0.094 -0.201 0.317 72 F C -1.043 174.624 175.800 -0.223 0.000 1.066 72 F CA -1.685 56.231 58.000 -0.139 0.000 0.941 72 F CB 4.723 43.700 39.000 -0.037 0.000 1.291 72 F HN -0.193 8.053 8.300 -0.089 0.000 0.472 73 F N -0.533 119.539 119.950 0.202 0.000 2.546 73 F HA 0.679 5.435 4.527 0.075 -0.183 0.320 73 F C -1.335 174.540 175.800 0.125 0.000 1.076 73 F CA -1.661 56.403 58.000 0.106 0.000 0.928 73 F CB 4.584 43.623 39.000 0.064 0.000 1.189 73 F HN 0.315 8.861 8.300 0.410 0.000 0.465 74 c N 1.889 120.679 118.600 0.317 0.000 2.707 74 c HA 0.371 5.044 4.570 0.171 0.000 0.313 74 c C -2.319 171.849 174.090 0.131 0.000 1.209 74 c CA -0.644 55.791 56.329 0.176 0.000 1.635 74 c CB 3.549 46.126 42.510 0.111 0.000 2.206 74 c HN 0.976 9.312 8.230 0.356 0.108 0.485 75 V N 1.317 121.279 119.914 0.079 0.000 2.472 75 V HA 0.515 4.822 4.120 0.033 -0.167 0.290 75 V C -1.145 174.961 176.094 0.020 0.000 1.037 75 V CA -1.412 60.911 62.300 0.038 0.000 0.908 75 V CB 3.066 34.903 31.823 0.024 0.000 0.985 75 V HN 0.330 8.565 8.190 0.075 0.000 0.454 76 D N 8.787 129.191 120.400 0.007 0.000 2.393 76 D HA 0.054 4.694 4.640 0.001 0.000 0.232 76 D C 0.356 176.641 176.300 -0.026 0.000 1.192 76 D CA -0.627 53.370 54.000 -0.005 0.000 0.882 76 D CB 0.575 41.372 40.800 -0.006 0.000 1.038 76 D HN 0.388 8.761 8.370 0.005 0.000 0.499 77 E N 6.446 126.631 120.200 -0.025 0.000 2.153 77 E HA -0.256 4.071 4.350 -0.038 0.000 0.194 77 E C 1.048 177.607 176.600 -0.068 0.000 0.988 77 E CA 1.819 58.196 56.400 -0.039 0.000 0.811 77 E CB -0.142 29.542 29.700 -0.026 0.000 0.746 77 E HN -0.061 8.290 8.360 -0.014 0.000 0.466 78 G N -1.584 107.175 108.800 -0.068 0.000 2.484 78 G HA2 -0.156 3.742 3.960 -0.103 0.000 0.218 78 G HA3 -0.156 3.760 3.960 -0.073 0.000 0.218 78 G C -0.203 174.577 174.900 -0.201 0.000 1.130 78 G CA 0.592 45.630 45.100 -0.103 0.000 0.784 78 G HN -0.334 8.002 8.290 -0.047 -0.074 0.543 79 R N 0.592 120.994 120.500 -0.163 0.000 2.206 79 R HA 0.058 4.163 4.340 -0.392 0.000 0.198 79 R C 1.438 177.613 176.300 -0.210 0.000 0.986 79 R CA 0.818 56.789 56.100 -0.216 0.000 1.029 79 R CB 0.634 30.896 30.300 -0.064 0.000 0.966 79 R HN -0.505 7.762 8.270 -0.100 -0.058 0.487 80 L N 1.708 122.856 121.223 -0.124 0.000 2.058 80 L HA -0.217 4.098 4.340 -0.043 0.000 0.226 80 L C -0.295 176.535 176.870 -0.067 0.000 1.089 80 L CA 5.148 59.944 54.840 -0.073 0.000 0.799 80 L CB -2.074 39.951 42.059 -0.056 0.000 0.900 80 L HN 0.137 8.228 8.230 -0.103 0.077 0.442 81 P HA 0.001 4.422 4.420 0.003 0.000 0.252 81 P C -0.503 176.853 177.300 0.094 0.000 1.265 81 P CA 1.136 64.213 63.100 -0.037 0.000 0.775 81 P CB -0.797 30.873 31.700 -0.050 0.000 1.128 82 H N -2.315 116.758 119.070 0.006 0.000 2.986 82 H HA 0.303 4.863 4.556 0.006 0.000 0.267 82 H C -0.061 175.271 175.328 0.006 0.000 1.072 82 H CA -0.920 55.131 56.048 0.006 0.000 1.202 82 H CB 1.592 31.357 29.762 0.005 0.000 1.535 82 H HN 0.218 8.290 8.280 -0.025 0.193 0.522 83 T N 0.502 115.128 114.554 0.120 0.000 2.882 83 T HA 0.113 4.644 4.350 0.070 -0.139 0.287 83 T C 0.044 174.776 174.700 0.053 0.000 1.014 83 T CA -0.096 62.045 62.100 0.068 0.000 1.049 83 T CB 1.122 70.013 68.868 0.037 0.000 1.001 83 T HN -0.761 7.473 8.240 0.087 0.058 0.525 84 Q N -0.059 119.767 119.800 0.044 0.000 2.459 84 Q HA -0.013 4.352 4.340 0.042 0.000 0.260 84 Q C -0.533 175.494 176.000 0.044 0.000 0.828 84 Q CA -0.057 55.771 55.803 0.042 0.000 0.987 84 Q CB 1.508 30.269 28.738 0.037 0.000 1.216 84 Q HN 0.309 8.604 8.270 0.041 0.000 0.558 85 R N -1.165 119.357 120.500 0.037 0.000 2.534 85 R HA 0.240 4.936 4.340 0.055 -0.323 0.301 85 R C 0.319 176.629 176.300 0.016 0.000 0.961 85 R CA -1.880 54.242 56.100 0.037 0.000 0.871 85 R CB 1.351 31.671 30.300 0.034 0.000 1.170 85 R HN -0.327 7.963 8.270 0.033 0.000 0.446 86 L N 5.457 126.691 121.223 0.018 0.000 2.013 86 L HA -0.278 4.056 4.340 -0.010 0.000 0.212 86 L C 0.918 177.748 176.870 -0.067 0.000 1.073 86 L CA 3.065 57.897 54.840 -0.013 0.000 0.753 86 L CB 0.196 42.258 42.059 0.005 0.000 0.890 86 L HN 0.161 8.799 8.230 0.044 -0.382 0.432 87 L N -4.695 116.480 121.223 -0.081 0.000 2.349 87 L HA -0.367 3.832 4.340 -0.235 0.000 0.220 87 L C 2.289 179.096 176.870 -0.105 0.000 1.130 87 L CA 2.730 57.485 54.840 -0.141 0.000 0.791 87 L CB -1.032 40.955 42.059 -0.121 0.000 0.918 87 L HN -0.338 7.864 8.230 -0.047 0.000 0.444 88 E N -2.199 117.967 120.200 -0.056 0.000 2.478 88 E HA -0.124 4.203 4.350 -0.039 0.000 0.194 88 E C 0.012 176.595 176.600 -0.028 0.000 1.045 88 E CA 1.516 57.896 56.400 -0.034 0.000 0.868 88 E CB 0.350 30.044 29.700 -0.009 0.000 0.885 88 E HN -0.395 7.898 8.360 -0.040 0.044 0.505 89 V N -7.597 112.293 119.914 -0.040 0.000 3.070 89 V HA 0.331 4.443 4.120 -0.013 0.000 0.345 89 V C -2.143 173.933 176.094 -0.031 0.000 1.403 89 V CA -1.099 61.186 62.300 -0.026 0.000 1.155 89 V CB 0.308 32.119 31.823 -0.020 0.000 1.140 89 V HN -0.096 7.905 8.190 -0.056 0.156 0.505 90 I N 0.784 121.313 120.570 -0.069 0.000 2.648 90 I HA 0.987 5.352 4.170 0.005 -0.191 0.304 90 I C -1.198 174.948 176.117 0.050 0.000 1.009 90 I CA -1.940 59.322 61.300 -0.064 0.000 1.114 90 I CB 2.965 40.798 38.000 -0.278 0.000 1.293 90 I HN -0.931 7.221 8.210 -0.096 0.000 0.449 91 S N 6.255 122.097 115.700 0.237 0.000 2.556 91 S HA 0.367 5.028 4.470 0.318 0.000 0.271 91 S C -1.379 173.431 174.600 0.350 0.000 1.135 91 S CA -2.252 56.122 58.200 0.291 0.000 0.858 91 S CB 1.884 65.162 63.200 0.129 0.000 1.114 91 S HN 0.748 9.210 8.310 0.253 0.000 0.468 92 V N 2.618 122.630 119.914 0.163 0.000 2.999 92 V HA 0.088 4.242 4.120 -0.246 -0.182 0.307 92 V C 0.765 176.868 176.094 0.016 0.000 1.084 92 V CA 1.433 63.689 62.300 -0.073 0.000 1.155 92 V CB 0.287 32.016 31.823 -0.157 0.000 0.975 92 V HN 0.355 8.635 8.190 0.150 0.000 0.490 93 c N 3.445 122.055 118.600 0.016 0.000 3.314 93 c HA 0.370 4.955 4.570 0.025 0.000 0.344 93 c C -0.775 173.351 174.090 0.059 0.000 1.461 93 c CA -1.684 54.671 56.329 0.043 0.000 1.249 93 c CB 3.483 46.032 42.510 0.064 0.000 1.632 93 c HN 0.229 8.450 8.230 -0.015 0.000 0.452 94 D N -0.223 120.193 120.400 0.027 0.000 2.346 94 D HA -0.028 4.658 4.640 0.077 0.000 0.206 94 D C 0.129 176.388 176.300 -0.068 0.000 1.001 94 D CA 0.988 55.002 54.000 0.024 0.000 0.871 94 D CB 0.097 40.897 40.800 -0.001 0.000 0.943 94 D HN 0.271 8.647 8.370 0.010 0.000 0.518 95 c N 0.633 119.138 118.600 -0.159 0.000 3.200 95 c HA -0.234 4.178 4.570 -0.262 0.000 0.263 95 c C -0.748 173.142 174.090 -0.334 0.000 1.345 95 c CA -0.876 55.220 56.329 -0.388 0.000 2.274 95 c CB -2.089 39.785 42.510 -1.059 0.000 1.459 95 c HN 0.388 8.570 8.230 -0.080 0.000 0.501 96 P HA -0.212 4.162 4.420 -0.077 0.000 0.216 96 P C 1.006 178.246 177.300 -0.101 0.000 1.150 96 P CA 1.904 64.945 63.100 -0.098 0.000 0.843 96 P CB 0.151 31.816 31.700 -0.059 0.000 0.787 97 R N -3.051 117.378 120.500 -0.118 0.000 2.189 97 R HA -0.158 4.150 4.340 -0.053 0.000 0.223 97 R C 0.839 177.088 176.300 -0.085 0.000 1.092 97 R CA 0.451 56.501 56.100 -0.084 0.000 0.989 97 R CB -0.321 29.935 30.300 -0.074 0.000 0.876 97 R HN 0.064 8.239 8.270 -0.131 0.016 0.457 98 G N -1.544 107.148 108.800 -0.180 0.000 2.249 98 G HA2 -0.428 3.373 3.960 -0.265 0.000 0.273 98 G HA3 -0.428 3.554 3.960 0.038 0.000 0.273 98 G C -1.661 173.295 174.900 0.092 0.000 1.036 98 G CA 0.377 45.429 45.100 -0.080 0.000 0.824 98 G HN 0.134 8.077 8.290 -0.306 0.163 0.504 99 R N -1.518 118.987 120.500 0.008 0.000 2.437 99 R HA 1.049 5.628 4.340 0.057 -0.205 0.310 99 R C -1.333 175.072 176.300 0.175 0.000 0.955 99 R CA -2.051 54.084 56.100 0.058 0.000 0.851 99 R CB 3.088 33.371 30.300 -0.027 0.000 1.161 99 R HN -0.759 7.411 8.270 -0.130 0.022 0.446 100 F N -0.299 119.719 119.950 0.113 0.000 2.618 100 F HA 0.926 5.733 4.527 0.140 -0.197 0.332 100 F C -2.404 173.468 175.800 0.120 0.000 1.061 100 F CA -2.936 55.163 58.000 0.165 0.000 0.974 100 F CB 2.799 41.981 39.000 0.304 0.000 1.310 100 F HN 0.171 8.261 8.300 -0.351 0.000 0.491 101 L N 0.553 121.950 121.223 0.291 0.000 2.350 101 L HA 0.657 5.220 4.340 0.086 -0.172 0.275 101 L C -1.526 175.462 176.870 0.196 0.000 1.099 101 L CA -1.580 53.357 54.840 0.163 0.000 0.808 101 L CB 2.766 44.902 42.059 0.128 0.000 1.149 101 L HN -0.003 8.468 8.230 0.402 0.000 0.442 102 A N 4.377 127.267 122.820 0.116 0.000 2.355 102 A HA 0.847 5.395 4.320 0.142 -0.143 0.317 102 A C -2.440 175.202 177.584 0.098 0.000 1.094 102 A CA -1.753 50.346 52.037 0.103 0.000 0.764 102 A CB 3.347 22.371 19.000 0.040 0.000 1.230 102 A HN 0.037 8.246 8.150 0.098 0.000 0.448 103 A N 2.631 125.491 122.820 0.067 0.000 2.393 103 A HA 0.680 5.181 4.320 0.096 -0.124 0.306 103 A C -1.756 175.810 177.584 -0.031 0.000 1.050 103 A CA -1.603 50.461 52.037 0.045 0.000 0.724 103 A CB 3.246 22.264 19.000 0.031 0.000 1.248 103 A HN 0.839 8.936 8.150 0.058 0.087 0.424 104 I N 2.344 122.889 120.570 -0.041 0.000 2.330 104 I HA 0.320 4.417 4.170 -0.121 0.000 0.286 104 I C -1.177 174.861 176.117 -0.132 0.000 1.025 104 I CA -1.968 59.276 61.300 -0.092 0.000 1.197 104 I CB -0.751 37.214 38.000 -0.059 0.000 1.358 104 I HN 0.670 8.880 8.210 0.000 0.000 0.467 105 c N 7.032 125.471 118.600 -0.269 0.000 2.351 105 c HA 0.414 5.011 4.570 -0.174 -0.132 0.359 105 c C -0.309 173.632 174.090 -0.247 0.000 1.193 105 c CA -1.247 54.880 56.329 -0.336 0.000 2.270 105 c CB 1.980 43.987 42.510 -0.840 0.000 2.369 105 c HN 0.675 8.700 8.230 -0.342 0.000 0.553 106 Q N 2.325 122.077 119.800 -0.081 0.000 2.289 106 Q HA -0.212 4.123 4.340 -0.010 0.000 0.273 106 Q C -0.503 175.559 176.000 0.104 0.000 1.029 106 Q CA 0.968 56.782 55.803 0.019 0.000 0.896 106 Q CB 1.058 29.837 28.738 0.069 0.000 1.182 106 Q HN 0.434 8.684 8.270 -0.032 0.000 0.385 107 D N 5.181 125.628 120.400 0.077 0.000 2.362 107 D HA -0.022 4.777 4.640 0.265 0.000 0.242 107 D C -0.806 175.595 176.300 0.168 0.000 1.132 107 D CA -0.157 53.936 54.000 0.155 0.000 0.907 107 D CB 1.104 41.949 40.800 0.075 0.000 1.195 107 D HN -0.046 8.342 8.370 0.031 0.000 0.429 108 C N 0.120 119.527 119.300 0.178 0.000 3.295 108 C HA 0.160 4.657 4.460 0.061 0.000 0.341 108 C C -0.511 174.498 174.990 0.032 0.000 1.418 108 C CA -1.176 57.891 59.018 0.081 0.000 1.240 108 C CB 1.964 29.743 27.740 0.066 0.000 1.562 108 C HN -0.226 8.141 8.230 0.229 0.000 0.457 109 G N 0.131 108.930 108.800 -0.001 0.000 2.212 109 G HA2 -0.335 3.612 3.960 -0.022 0.000 0.267 109 G HA3 -0.335 3.599 3.960 -0.044 0.000 0.267 109 G C -0.953 173.942 174.900 -0.008 0.000 1.002 109 G CA 0.831 45.919 45.100 -0.020 0.000 0.729 109 G HN 0.347 8.638 8.290 0.002 0.000 0.517 110 R N -1.109 119.396 120.500 0.008 0.000 2.686 110 R HA 0.215 4.556 4.340 0.002 0.000 0.286 110 R C -1.097 175.207 176.300 0.008 0.000 0.969 110 R CA -1.225 54.880 56.100 0.008 0.000 0.898 110 R CB 2.242 32.554 30.300 0.019 0.000 1.183 110 R HN -0.281 7.949 8.270 0.017 0.049 0.456 111 R N 2.013 122.516 120.500 0.004 0.000 2.490 111 R HA 0.064 4.406 4.340 0.004 0.000 0.278 111 R C -0.008 176.295 176.300 0.005 0.000 1.069 111 R CA 0.178 56.280 56.100 0.003 0.000 1.080 111 R CB 0.684 30.985 30.300 0.001 0.000 1.030 111 R HN 0.227 8.498 8.270 0.002 0.000 0.491 112 K N 1.740 122.143 120.400 0.005 0.000 2.537 112 K HA 0.220 4.543 4.320 0.006 0.000 0.206 112 K C -0.437 176.165 176.600 0.003 0.000 1.041 112 K CA -0.039 56.251 56.287 0.005 0.000 1.090 112 K CB 0.144 32.648 32.500 0.006 0.000 0.833 112 K HN 0.303 8.555 8.250 0.004 0.000 0.493 113 L N 0.855 122.080 121.223 0.002 0.000 2.416 113 L HA 0.295 4.635 4.340 0.002 0.000 0.262 113 L C -1.323 175.548 176.870 0.001 0.000 1.093 113 L CA -1.814 53.027 54.840 0.001 0.000 0.801 113 L CB -0.389 41.671 42.059 0.001 0.000 1.191 113 L HN -0.245 7.925 8.230 0.002 0.061 0.459 114 P HA 0.000 4.421 4.420 0.001 0.000 0.216 114 P CA 0.000 63.100 63.100 0.001 0.000 0.800 114 P CB 0.000 31.700 31.700 0.000 0.000 0.726