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 2e6o_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGTV SATSPNKCKR PMNAFMLFAK KYRVEYTQMY PGKDNRAISV DATA SEQUENCE ILGDRWKKMK NEERRMYTLE AKALAEEQKR LNPDCWK 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 4.050 3.960 0.150 0.000 0.244 1 G C 0.000 174.956 174.900 0.094 0.000 0.946 1 G CA 0.000 45.164 45.100 0.107 0.000 0.502 2 S N 0.131 115.884 115.700 0.088 0.000 2.607 2 S HA 0.312 4.821 4.470 0.064 0.000 0.303 2 S C -1.083 173.559 174.600 0.070 0.000 1.086 2 S CA -0.844 57.395 58.200 0.066 0.000 0.995 2 S CB 1.472 64.697 63.200 0.041 0.000 1.084 2 S HN 0.137 8.500 8.310 0.087 0.000 0.507 3 S N 2.672 118.406 115.700 0.057 0.000 2.578 3 S HA 0.235 4.722 4.470 0.028 0.000 0.285 3 S C -1.261 173.361 174.600 0.037 0.000 1.126 3 S CA 0.189 58.419 58.200 0.050 0.000 0.878 3 S CB 1.407 64.662 63.200 0.092 0.000 1.091 3 S HN 0.116 8.455 8.310 0.049 0.000 0.450 4 G N 3.280 112.094 108.800 0.022 0.000 2.321 4 G HA2 -0.013 3.958 3.960 0.018 0.000 0.177 4 G HA3 -0.013 3.959 3.960 0.020 0.000 0.177 4 G C -0.258 174.647 174.900 0.008 0.000 1.072 4 G CA -0.394 44.716 45.100 0.017 0.000 0.768 4 G HN 0.404 8.702 8.290 0.014 0.000 0.481 5 S N -0.493 115.208 115.700 0.002 0.000 2.658 5 S HA -0.066 4.403 4.470 -0.002 0.000 0.249 5 S C 0.522 175.121 174.600 -0.002 0.000 1.363 5 S CA -0.029 58.170 58.200 -0.003 0.000 0.964 5 S CB 0.805 63.999 63.200 -0.010 0.000 0.973 5 S HN -0.190 8.120 8.310 -0.000 0.000 0.588 6 S N -0.725 114.972 115.700 -0.005 0.000 2.560 6 S HA -0.092 4.376 4.470 -0.003 0.000 0.276 6 S C 0.387 174.985 174.600 -0.004 0.000 1.350 6 S CA 0.494 58.691 58.200 -0.004 0.000 1.024 6 S CB 0.447 63.644 63.200 -0.006 0.000 0.864 6 S HN 0.030 8.336 8.310 -0.006 0.000 0.536 7 G N 2.106 110.904 108.800 -0.004 0.000 2.557 7 G HA2 0.077 4.035 3.960 -0.003 0.000 0.302 7 G HA3 0.077 4.035 3.960 -0.002 0.000 0.302 7 G C -1.660 173.238 174.900 -0.004 0.000 1.311 7 G CA -0.740 44.358 45.100 -0.003 0.000 1.030 7 G HN 0.026 8.314 8.290 -0.004 0.000 0.509 8 G N -2.117 106.681 108.800 -0.004 0.000 2.866 8 G HA2 0.234 4.191 3.960 -0.005 0.000 0.291 8 G HA3 0.234 4.192 3.960 -0.004 0.000 0.291 8 G C -0.770 174.128 174.900 -0.004 0.000 1.476 8 G CA 0.069 45.167 45.100 -0.004 0.000 1.048 8 G HN -0.136 8.152 8.290 -0.003 0.000 0.542 9 T N 1.323 115.874 114.554 -0.004 0.000 4.096 9 T HA -0.489 3.859 4.350 -0.004 0.000 0.343 9 T C -0.635 174.063 174.700 -0.003 0.000 0.756 9 T CA 0.363 62.461 62.100 -0.004 0.000 1.914 9 T CB -0.405 68.461 68.868 -0.004 0.000 1.873 9 T HN 0.087 8.324 8.240 -0.005 0.000 0.850 10 V N 0.897 120.809 119.914 -0.004 0.000 2.465 10 V HA 0.042 4.161 4.120 -0.002 0.000 0.279 10 V C 0.099 176.191 176.094 -0.004 0.000 1.045 10 V CA 0.114 62.413 62.300 -0.003 0.000 0.938 10 V CB 0.756 32.578 31.823 -0.002 0.000 0.986 10 V HN -0.444 7.731 8.190 -0.004 0.013 0.467 11 S N 9.316 125.014 115.700 -0.004 0.000 2.745 11 S HA 0.179 4.645 4.470 -0.006 0.000 0.292 11 S C -0.462 174.135 174.600 -0.005 0.000 1.127 11 S CA -0.655 57.542 58.200 -0.005 0.000 1.007 11 S CB 1.553 64.751 63.200 -0.004 0.000 1.165 11 S HN 0.234 8.542 8.310 -0.003 0.000 0.544 12 A N 0.660 123.476 122.820 -0.006 0.000 2.310 12 A HA 0.193 4.510 4.320 -0.006 0.000 0.300 12 A C -0.103 177.478 177.584 -0.005 0.000 1.269 12 A CA -0.018 52.015 52.037 -0.006 0.000 0.909 12 A CB -0.176 18.819 19.000 -0.009 0.000 1.144 12 A HN 0.294 8.440 8.150 -0.007 0.000 0.540 13 T N 0.536 115.088 114.554 -0.003 0.000 2.978 13 T HA 0.007 4.356 4.350 -0.002 0.000 0.248 13 T C 0.297 174.996 174.700 -0.002 0.000 1.018 13 T CA -0.473 61.626 62.100 -0.002 0.000 1.026 13 T CB 0.846 69.713 68.868 -0.001 0.000 1.032 13 T HN 0.330 8.568 8.240 -0.003 0.000 0.485 14 S N 2.720 118.419 115.700 -0.002 0.000 3.578 14 S HA -0.090 4.379 4.470 -0.001 0.000 0.449 14 S C -1.570 173.030 174.600 -0.001 0.000 0.853 14 S CA -0.371 57.828 58.200 -0.001 0.000 1.348 14 S CB 0.561 63.760 63.200 -0.001 0.000 0.907 14 S HN -0.048 8.261 8.310 -0.002 0.000 0.627 15 P HA 0.112 4.532 4.420 -0.000 0.000 0.288 15 P C -1.465 175.834 177.300 -0.002 0.000 1.291 15 P CA -0.345 62.755 63.100 -0.000 0.000 0.766 15 P CB 0.724 32.425 31.700 0.001 0.000 1.242 16 N N -1.875 116.824 118.700 -0.001 0.000 2.321 16 N HA 0.031 4.768 4.740 -0.004 0.000 0.290 16 N C -0.984 174.525 175.510 -0.002 0.000 1.212 16 N CA -0.505 52.543 53.050 -0.003 0.000 0.767 16 N CB 1.832 40.317 38.487 -0.003 0.000 1.494 16 N HN -0.127 8.253 8.380 -0.000 0.000 0.479 17 K N -1.611 118.787 120.400 -0.004 0.000 3.088 17 K HA -0.311 4.006 4.320 -0.005 0.000 0.273 17 K C -0.913 175.686 176.600 -0.001 0.000 1.111 17 K CA 0.516 56.801 56.287 -0.003 0.000 0.803 17 K CB -2.158 30.340 32.500 -0.002 0.000 1.226 17 K HN 0.686 8.933 8.250 -0.006 0.000 0.485 18 C N -2.921 116.378 119.300 -0.001 0.000 2.835 18 C HA -0.056 4.406 4.460 0.004 0.000 0.340 18 C C 0.738 175.730 174.990 0.003 0.000 1.387 18 C CA 0.195 59.214 59.018 0.002 0.000 2.196 18 C CB 1.267 29.008 27.740 0.002 0.000 2.473 18 C HN -0.191 8.002 8.230 -0.002 0.035 0.757 19 K N 1.029 121.433 120.400 0.007 0.000 3.167 19 K HA 0.221 4.545 4.320 0.006 0.000 0.208 19 K C -1.294 175.313 176.600 0.011 0.000 1.159 19 K CA -0.385 55.907 56.287 0.009 0.000 1.018 19 K CB -0.299 32.209 32.500 0.013 0.000 0.927 19 K HN 0.230 8.485 8.250 0.008 0.000 0.476 20 R N 0.927 121.432 120.500 0.007 0.000 2.674 20 R HA 0.280 4.627 4.340 0.012 0.000 0.266 20 R C -1.614 174.691 176.300 0.008 0.000 1.016 20 R CA -2.536 53.569 56.100 0.008 0.000 1.062 20 R CB 0.532 30.836 30.300 0.006 0.000 1.142 20 R HN -0.306 7.910 8.270 0.004 0.057 0.517 21 P HA -0.005 4.577 4.420 0.014 -0.154 0.275 21 P C -1.412 175.893 177.300 0.009 0.000 1.270 21 P CA -0.812 62.295 63.100 0.013 0.000 0.791 21 P CB 1.117 32.827 31.700 0.018 0.000 1.089 22 M N 1.444 121.052 119.600 0.013 0.000 2.289 22 M HA 0.082 4.559 4.480 -0.005 0.000 0.354 22 M C -1.204 175.107 176.300 0.019 0.000 1.210 22 M CA -0.986 54.320 55.300 0.009 0.000 1.174 22 M CB -0.467 32.142 32.600 0.015 0.000 1.297 22 M HN 0.169 8.470 8.290 0.019 0.000 0.423 23 N N 3.538 122.243 118.700 0.008 0.000 2.288 23 N HA -0.134 4.626 4.740 0.034 0.000 0.237 23 N C 0.762 176.281 175.510 0.014 0.000 1.311 23 N CA 0.276 53.335 53.050 0.016 0.000 0.909 23 N CB 0.994 39.482 38.487 0.002 0.000 1.167 23 N HN -0.491 7.889 8.380 -0.001 0.000 0.476 24 A N 0.950 123.792 122.820 0.038 0.000 1.849 24 A HA -0.275 4.313 4.320 0.200 -0.148 0.217 24 A C 2.239 179.723 177.584 -0.166 0.000 1.202 24 A CA 3.307 55.394 52.037 0.083 0.000 0.629 24 A CB -0.223 18.923 19.000 0.243 0.000 0.834 24 A HN 0.425 8.605 8.150 0.051 0.000 0.447 25 F N -0.529 119.019 119.950 -0.670 0.000 2.120 25 F HA -0.350 3.387 4.527 -1.317 0.000 0.300 25 F C 1.590 177.172 175.800 -0.364 0.000 1.095 25 F CA 2.518 59.994 58.000 -0.874 0.000 1.249 25 F CB -0.500 37.959 39.000 -0.902 0.000 0.995 25 F HN -0.194 7.905 8.300 -0.334 0.000 0.480 26 M N -2.611 116.820 119.600 -0.283 0.000 2.082 26 M HA -0.439 3.823 4.480 -0.364 0.000 0.258 26 M C 2.266 178.423 176.300 -0.238 0.000 1.069 26 M CA 3.843 58.984 55.300 -0.264 0.000 1.102 26 M CB -0.891 31.647 32.600 -0.104 0.000 1.336 26 M HN -0.260 7.951 8.290 -0.123 0.005 0.404 27 L N -2.421 118.727 121.223 -0.125 0.000 2.201 27 L HA -0.234 4.100 4.340 -0.009 0.000 0.212 27 L C 1.201 178.013 176.870 -0.096 0.000 1.105 27 L CA 3.020 57.851 54.840 -0.016 0.000 0.775 27 L CB -0.448 41.712 42.059 0.168 0.000 0.913 27 L HN -0.287 7.803 8.230 -0.089 0.086 0.440 28 F N 0.757 120.391 119.950 -0.528 0.000 2.074 28 F HA -0.315 3.778 4.527 -0.724 0.000 0.290 28 F C 0.734 176.234 175.800 -0.501 0.000 1.118 28 F CA 3.478 61.033 58.000 -0.740 0.000 1.199 28 F CB 0.051 38.481 39.000 -0.950 0.000 1.012 28 F HN -0.688 7.285 8.300 -0.303 0.146 0.472 29 A N -1.845 120.603 122.820 -0.620 0.000 2.032 29 A HA -0.482 3.450 4.320 -0.646 0.000 0.221 29 A C 1.032 178.376 177.584 -0.401 0.000 1.165 29 A CA 3.254 54.914 52.037 -0.628 0.000 0.645 29 A CB -0.719 17.787 19.000 -0.824 0.000 0.807 29 A HN 0.538 8.258 8.150 -0.716 0.000 0.453 30 K N -2.912 117.306 120.400 -0.304 0.000 2.029 30 K HA -0.169 4.059 4.320 -0.153 0.000 0.205 30 K C 2.812 179.351 176.600 -0.100 0.000 1.042 30 K CA 2.201 58.390 56.287 -0.164 0.000 0.949 30 K CB -0.122 32.308 32.500 -0.116 0.000 0.740 30 K HN -0.459 7.553 8.250 -0.335 0.037 0.442 31 K N -0.388 119.984 120.400 -0.046 0.000 2.211 31 K HA -0.254 4.068 4.320 0.003 0.000 0.204 31 K C 1.483 178.069 176.600 -0.024 0.000 1.047 31 K CA 2.630 58.938 56.287 0.036 0.000 0.935 31 K CB -0.035 32.589 32.500 0.207 0.000 0.728 31 K HN -0.095 8.006 8.250 -0.060 0.113 0.452 32 Y N -5.021 115.085 120.300 -0.323 0.000 2.507 32 Y HA 0.183 4.672 4.550 -0.103 0.000 0.254 32 Y C 0.098 175.888 175.900 -0.184 0.000 1.171 32 Y CA -0.593 57.337 58.100 -0.284 0.000 1.238 32 Y CB -0.017 38.050 38.460 -0.655 0.000 1.148 32 Y HN -0.164 8.031 8.280 -0.078 0.038 0.525 33 R N 1.956 122.414 120.500 -0.070 0.000 2.092 33 R HA -0.350 3.949 4.340 -0.098 -0.018 0.226 33 R C 1.767 178.086 176.300 0.032 0.000 1.140 33 R CA 3.870 59.936 56.100 -0.056 0.000 0.910 33 R CB -0.098 30.159 30.300 -0.073 0.000 0.822 33 R HN -0.065 7.929 8.270 -0.090 0.222 0.433 34 V N -1.538 118.383 119.914 0.012 0.000 2.568 34 V HA -0.346 3.797 4.120 0.037 0.000 0.253 34 V C 1.999 178.127 176.094 0.057 0.000 1.072 34 V CA 3.493 65.809 62.300 0.027 0.000 1.084 34 V CB -0.773 31.048 31.823 -0.003 0.000 0.676 34 V HN 0.201 8.381 8.190 -0.016 0.000 0.469 35 E N -0.991 119.245 120.200 0.060 0.000 2.130 35 E HA -0.346 3.991 4.350 -0.021 0.000 0.196 35 E C 2.536 179.216 176.600 0.133 0.000 0.998 35 E CA 3.070 59.505 56.400 0.058 0.000 0.806 35 E CB -0.704 29.007 29.700 0.018 0.000 0.738 35 E HN 0.404 8.752 8.360 0.028 0.028 0.459 36 Y N -2.688 117.649 120.300 0.062 0.000 2.510 36 Y HA 0.086 4.821 4.550 0.308 0.000 0.273 36 Y C 2.031 178.032 175.900 0.168 0.000 1.119 36 Y CA 1.692 59.896 58.100 0.173 0.000 1.286 36 Y CB 0.029 38.535 38.460 0.077 0.000 1.061 36 Y HN -0.435 8.003 8.280 0.449 0.112 0.542 37 T N 2.665 117.350 114.554 0.218 0.000 2.833 37 T HA -0.345 4.093 4.350 0.147 0.000 0.269 37 T C 1.204 175.964 174.700 0.100 0.000 1.054 37 T CA 4.670 66.850 62.100 0.134 0.000 1.135 37 T CB -0.518 68.395 68.868 0.075 0.000 0.869 37 T HN -0.357 7.877 8.240 0.197 0.124 0.466 38 Q N -1.685 118.157 119.800 0.070 0.000 2.373 38 Q HA -0.033 4.318 4.340 0.019 0.000 0.210 38 Q C 1.617 177.608 176.000 -0.016 0.000 0.913 38 Q CA 1.456 57.270 55.803 0.019 0.000 0.911 38 Q CB 0.061 28.796 28.738 -0.006 0.000 1.040 38 Q HN -0.474 7.822 8.270 0.077 0.019 0.521 39 M N -1.744 117.850 119.600 -0.009 0.000 2.288 39 M HA -0.181 4.171 4.480 -0.214 0.000 0.266 39 M C 0.526 176.620 176.300 -0.343 0.000 1.072 39 M CA 2.933 58.129 55.300 -0.174 0.000 1.132 39 M CB 1.588 34.078 32.600 -0.184 0.000 1.386 39 M HN -0.571 7.663 8.290 0.059 0.091 0.432 40 Y N -3.266 117.034 120.300 0.000 0.000 2.562 40 Y HA 0.425 4.984 4.550 0.016 0.000 0.363 40 Y C -1.579 174.342 175.900 0.036 0.000 0.991 40 Y CA -2.760 55.359 58.100 0.031 0.000 1.121 40 Y CB -0.428 38.079 38.460 0.079 0.000 1.159 40 Y HN -0.123 8.226 8.280 0.290 0.105 0.651 41 P HA 0.072 4.538 4.420 0.076 0.000 0.221 41 P C 0.562 177.903 177.300 0.069 0.000 1.150 41 P CA 0.886 64.027 63.100 0.068 0.000 0.800 41 P CB 0.505 32.219 31.700 0.024 0.000 0.787 42 G N -2.556 106.289 108.800 0.074 0.000 2.484 42 G HA2 -0.153 3.836 3.960 0.048 0.000 0.218 42 G HA3 -0.153 3.844 3.960 0.062 0.000 0.218 42 G C -0.133 174.818 174.900 0.086 0.000 1.130 42 G CA -0.102 45.038 45.100 0.067 0.000 0.784 42 G HN 0.464 8.767 8.290 0.072 0.030 0.543 43 K N 0.566 121.042 120.400 0.126 0.000 2.098 43 K HA 0.071 4.444 4.320 0.089 0.000 0.244 43 K C -1.837 174.811 176.600 0.080 0.000 1.014 43 K CA -0.770 55.584 56.287 0.111 0.000 0.917 43 K CB 1.629 34.215 32.500 0.143 0.000 1.072 43 K HN -0.670 7.535 8.250 0.167 0.145 0.477 44 D N -1.642 118.792 120.400 0.057 0.000 2.326 44 D HA 0.046 4.712 4.640 0.043 0.000 0.251 44 D C 0.471 176.791 176.300 0.033 0.000 1.023 44 D CA -1.468 52.557 54.000 0.041 0.000 0.966 44 D CB 1.300 42.117 40.800 0.029 0.000 1.156 44 D HN -0.264 8.138 8.370 0.052 0.000 0.494 45 N N 1.086 119.801 118.700 0.024 0.000 2.061 45 N HA -0.446 4.304 4.740 0.017 0.000 0.193 45 N C 1.492 177.004 175.510 0.004 0.000 1.030 45 N CA 3.648 56.706 53.050 0.013 0.000 0.856 45 N CB 0.250 38.742 38.487 0.008 0.000 1.023 45 N HN 0.174 8.568 8.380 0.024 0.000 0.424 46 R N -2.253 118.251 120.500 0.007 0.000 2.170 46 R HA -0.359 3.982 4.340 0.002 0.000 0.242 46 R C 1.562 177.862 176.300 0.001 0.000 1.145 46 R CA 2.903 59.005 56.100 0.004 0.000 0.984 46 R CB -0.257 30.047 30.300 0.007 0.000 0.869 46 R HN 0.264 8.537 8.270 0.010 0.003 0.455 47 A N -0.312 122.509 122.820 0.003 0.000 1.903 47 A HA -0.085 4.232 4.320 -0.006 0.000 0.213 47 A C 1.986 179.550 177.584 -0.033 0.000 1.185 47 A CA 2.631 54.665 52.037 -0.006 0.000 0.628 47 A CB -0.358 18.647 19.000 0.008 0.000 0.830 47 A HN -0.185 7.949 8.150 0.011 0.022 0.446 48 I N -1.575 118.979 120.570 -0.026 0.000 2.248 48 I HA -0.557 3.566 4.170 -0.078 0.000 0.248 48 I C 2.387 178.434 176.117 -0.116 0.000 1.107 48 I CA 2.389 63.653 61.300 -0.061 0.000 1.373 48 I CB -1.518 36.476 38.000 -0.010 0.000 1.055 48 I HN 0.058 8.192 8.210 -0.001 0.076 0.418 49 S N -0.031 115.633 115.700 -0.059 0.000 2.345 49 S HA -0.333 4.103 4.470 -0.055 0.000 0.219 49 S C 1.694 176.303 174.600 0.015 0.000 1.031 49 S CA 4.173 62.358 58.200 -0.025 0.000 0.984 49 S CB -0.145 63.060 63.200 0.008 0.000 0.874 49 S HN -0.471 7.800 8.310 -0.035 0.018 0.451 50 V N 2.440 122.355 119.914 0.002 0.000 2.324 50 V HA -0.494 3.638 4.120 0.020 0.000 0.250 50 V C 1.775 177.871 176.094 0.003 0.000 1.060 50 V CA 4.210 66.514 62.300 0.007 0.000 1.042 50 V CB -0.431 31.391 31.823 -0.003 0.000 0.650 50 V HN -0.944 7.241 8.190 -0.008 0.000 0.450 51 I N -1.682 118.864 120.570 -0.040 0.000 2.252 51 I HA -0.512 3.654 4.170 -0.006 0.000 0.245 51 I C 1.899 177.992 176.117 -0.039 0.000 1.102 51 I CA 3.685 64.956 61.300 -0.049 0.000 1.385 51 I CB -0.322 37.611 38.000 -0.112 0.000 1.064 51 I HN -0.241 7.929 8.210 -0.060 0.005 0.414 52 L N -0.977 120.183 121.223 -0.105 0.000 1.989 52 L HA -0.477 3.816 4.340 -0.077 0.000 0.211 52 L C 2.318 179.402 176.870 0.356 0.000 1.071 52 L CA 3.262 58.138 54.840 0.060 0.000 0.749 52 L CB -0.505 41.542 42.059 -0.019 0.000 0.890 52 L HN -0.562 7.497 8.230 -0.150 0.081 0.431 53 G N -2.859 106.124 108.800 0.306 0.000 2.469 53 G HA2 -0.530 3.623 3.960 0.322 0.000 0.219 53 G HA3 -0.530 3.465 3.960 0.058 0.000 0.219 53 G C 0.786 175.745 174.900 0.099 0.000 1.150 53 G CA 2.204 47.423 45.100 0.199 0.000 0.763 53 G HN -0.136 8.302 8.290 0.246 0.000 0.561 54 D N 1.223 121.669 120.400 0.077 0.000 2.133 54 D HA -0.292 4.365 4.640 0.029 0.000 0.195 54 D C 2.399 178.735 176.300 0.059 0.000 0.997 54 D CA 3.192 57.224 54.000 0.054 0.000 0.840 54 D CB 0.090 40.922 40.800 0.054 0.000 0.947 54 D HN -0.589 7.820 8.370 0.076 0.007 0.452 55 R N -0.952 119.611 120.500 0.105 0.000 2.096 55 R HA -0.221 4.177 4.340 0.097 0.000 0.235 55 R C 2.334 178.590 176.300 -0.072 0.000 1.127 55 R CA 3.074 59.234 56.100 0.099 0.000 0.968 55 R CB -0.450 30.038 30.300 0.313 0.000 0.861 55 R HN -0.493 7.777 8.270 0.148 0.089 0.440 56 W N -1.708 119.344 121.300 -0.414 0.000 2.425 56 W HA -0.280 4.015 4.660 -0.607 0.000 0.277 56 W C 0.161 176.524 176.519 -0.260 0.000 1.231 56 W CA 2.927 59.965 57.345 -0.513 0.000 1.248 56 W CB -0.057 29.060 29.460 -0.571 0.000 1.117 56 W HN -0.689 7.364 8.180 -0.028 0.109 0.568 57 K N -4.342 116.025 120.400 -0.054 0.000 2.262 57 K HA -0.203 4.045 4.320 -0.121 0.000 0.200 57 K C 1.789 178.320 176.600 -0.115 0.000 1.049 57 K CA 1.984 58.222 56.287 -0.083 0.000 0.979 57 K CB 0.105 32.595 32.500 -0.016 0.000 0.773 57 K HN -0.556 7.554 8.250 0.016 0.149 0.474 58 K N -2.404 117.942 120.400 -0.090 0.000 2.211 58 K HA -0.122 4.163 4.320 -0.059 0.000 0.201 58 K C 0.789 177.330 176.600 -0.098 0.000 1.052 58 K CA 0.626 56.874 56.287 -0.065 0.000 0.973 58 K CB 0.755 33.248 32.500 -0.010 0.000 0.766 58 K HN -0.464 7.638 8.250 -0.070 0.107 0.466 59 M N -0.824 118.683 119.600 -0.155 0.000 2.162 59 M HA -0.271 4.157 4.480 -0.086 0.000 0.273 59 M C 0.056 176.237 176.300 -0.198 0.000 1.189 59 M CA 1.554 56.751 55.300 -0.172 0.000 1.132 59 M CB 0.353 32.796 32.600 -0.262 0.000 1.358 59 M HN -0.286 7.796 8.290 -0.178 0.101 0.430 60 K N -0.982 119.320 120.400 -0.165 0.000 2.526 60 K HA 0.235 4.472 4.320 -0.139 0.000 0.256 60 K C 0.785 177.268 176.600 -0.195 0.000 1.035 60 K CA -0.904 55.295 56.287 -0.147 0.000 1.011 60 K CB 0.538 32.986 32.500 -0.087 0.000 1.343 60 K HN -0.067 8.104 8.250 -0.131 0.000 0.510 61 N N 0.836 119.451 118.700 -0.142 0.000 2.250 61 N HA -0.249 4.382 4.740 -0.182 0.000 0.181 61 N C 1.685 177.128 175.510 -0.112 0.000 1.017 61 N CA 3.282 56.251 53.050 -0.135 0.000 0.866 61 N CB -0.347 38.088 38.487 -0.087 0.000 0.985 61 N HN 0.446 8.761 8.380 -0.108 0.000 0.429 62 E N -0.422 119.727 120.200 -0.085 0.000 2.170 62 E HA -0.122 4.195 4.350 -0.055 0.000 0.191 62 E C 1.676 178.233 176.600 -0.071 0.000 0.981 62 E CA 2.321 58.684 56.400 -0.063 0.000 0.830 62 E CB -0.409 29.265 29.700 -0.043 0.000 0.775 62 E HN 0.375 8.686 8.360 -0.080 0.000 0.470 63 E N -2.661 117.490 120.200 -0.081 0.000 2.204 63 E HA -0.272 4.063 4.350 -0.026 0.000 0.195 63 E C 1.249 177.825 176.600 -0.039 0.000 0.990 63 E CA 2.423 58.793 56.400 -0.050 0.000 0.821 63 E CB -0.541 29.134 29.700 -0.042 0.000 0.750 63 E HN 0.296 8.600 8.360 -0.093 0.000 0.477 64 R N -3.866 116.551 120.500 -0.138 0.000 2.223 64 R HA 0.040 4.521 4.340 0.235 0.000 0.198 64 R C 1.952 178.301 176.300 0.082 0.000 0.984 64 R CA 1.467 57.504 56.100 -0.104 0.000 1.018 64 R CB 0.449 30.306 30.300 -0.738 0.000 0.945 64 R HN -0.811 7.312 8.270 -0.187 0.034 0.479 65 R N 1.636 122.125 120.500 -0.018 0.000 2.117 65 R HA -0.332 4.041 4.340 0.055 0.000 0.243 65 R C 2.448 178.741 176.300 -0.012 0.000 1.143 65 R CA 3.485 59.590 56.100 0.009 0.000 0.968 65 R CB -0.254 30.034 30.300 -0.021 0.000 0.863 65 R HN -0.537 7.580 8.270 -0.067 0.113 0.444 66 M N -2.702 116.812 119.600 -0.144 0.000 2.195 66 M HA -0.343 4.048 4.480 -0.148 0.000 0.260 66 M C 1.914 178.067 176.300 -0.244 0.000 1.066 66 M CA 3.495 58.631 55.300 -0.273 0.000 1.089 66 M CB -0.428 31.874 32.600 -0.495 0.000 1.377 66 M HN -0.558 7.625 8.290 -0.157 0.013 0.411 67 Y N -3.120 117.299 120.300 0.198 0.000 2.479 67 Y HA 0.005 4.667 4.550 0.186 0.000 0.283 67 Y C 2.400 178.422 175.900 0.203 0.000 1.109 67 Y CA 1.883 60.124 58.100 0.234 0.000 1.239 67 Y CB -0.285 38.399 38.460 0.374 0.000 1.108 67 Y HN -0.218 7.893 8.280 -0.037 0.147 0.548 68 T N 3.926 118.688 114.554 0.346 0.000 2.595 68 T HA -0.475 4.046 4.350 0.284 0.000 0.264 68 T C 1.976 176.768 174.700 0.153 0.000 1.058 68 T CA 5.135 67.384 62.100 0.249 0.000 1.166 68 T CB -0.277 68.709 68.868 0.196 0.000 0.863 68 T HN 0.240 8.597 8.240 0.339 0.086 0.415 69 L N -0.461 120.825 121.223 0.105 0.000 2.017 69 L HA -0.381 3.999 4.340 0.067 0.000 0.208 69 L C 1.760 178.674 176.870 0.074 0.000 1.073 69 L CA 3.396 58.278 54.840 0.071 0.000 0.745 69 L CB -0.430 41.655 42.059 0.043 0.000 0.894 69 L HN -0.263 8.024 8.230 0.095 0.000 0.432 70 E N -0.923 119.325 120.200 0.080 0.000 2.033 70 E HA -0.445 3.940 4.350 0.060 0.000 0.199 70 E C 1.932 178.589 176.600 0.095 0.000 1.011 70 E CA 2.985 59.434 56.400 0.082 0.000 0.815 70 E CB -0.518 29.238 29.700 0.094 0.000 0.755 70 E HN -0.406 8.000 8.360 0.077 0.000 0.451 71 A N -1.383 121.514 122.820 0.129 0.000 1.940 71 A HA -0.333 4.045 4.320 0.097 0.000 0.219 71 A C 1.908 179.539 177.584 0.079 0.000 1.176 71 A CA 3.113 55.215 52.037 0.109 0.000 0.631 71 A CB -0.593 18.484 19.000 0.128 0.000 0.814 71 A HN 0.180 8.313 8.150 0.169 0.119 0.446 72 K N -0.848 119.600 120.400 0.080 0.000 2.001 72 K HA -0.423 3.932 4.320 0.058 0.000 0.214 72 K C 1.998 178.627 176.600 0.048 0.000 1.050 72 K CA 3.180 59.503 56.287 0.061 0.000 0.934 72 K CB -0.120 32.416 32.500 0.059 0.000 0.718 72 K HN -0.395 7.813 8.250 0.095 0.098 0.443 73 A N -1.896 120.952 122.820 0.047 0.000 1.948 73 A HA -0.253 4.087 4.320 0.033 0.000 0.220 73 A C 2.472 180.078 177.584 0.036 0.000 1.177 73 A CA 2.986 55.046 52.037 0.038 0.000 0.636 73 A CB -0.723 18.298 19.000 0.036 0.000 0.815 73 A HN -0.455 7.727 8.150 0.052 0.000 0.449 74 L N -2.288 118.960 121.223 0.042 0.000 2.156 74 L HA -0.211 4.148 4.340 0.032 0.000 0.208 74 L C 2.304 179.194 176.870 0.033 0.000 1.095 74 L CA 2.584 57.446 54.840 0.036 0.000 0.770 74 L CB -0.576 41.508 42.059 0.041 0.000 0.914 74 L HN -0.609 7.543 8.230 0.050 0.108 0.439 75 A N -1.123 121.718 122.820 0.036 0.000 2.014 75 A HA -0.196 4.142 4.320 0.029 0.000 0.218 75 A C 1.473 179.075 177.584 0.029 0.000 1.163 75 A CA 2.793 54.850 52.037 0.032 0.000 0.652 75 A CB -0.711 18.311 19.000 0.036 0.000 0.808 75 A HN 0.074 8.111 8.150 0.042 0.138 0.449 76 E N -2.744 117.473 120.200 0.029 0.000 2.162 76 E HA -0.046 4.319 4.350 0.025 0.000 0.193 76 E C 1.798 178.412 176.600 0.024 0.000 0.953 76 E CA 1.828 58.243 56.400 0.026 0.000 0.849 76 E CB 0.580 30.296 29.700 0.026 0.000 0.810 76 E HN -0.508 7.734 8.360 0.031 0.136 0.470 77 E N 0.850 121.064 120.200 0.023 0.000 2.051 77 E HA -0.372 3.990 4.350 0.019 0.000 0.192 77 E C 2.182 178.793 176.600 0.019 0.000 0.991 77 E CA 3.095 59.507 56.400 0.020 0.000 0.799 77 E CB -0.105 29.608 29.700 0.021 0.000 0.748 77 E HN 0.080 8.349 8.360 0.026 0.107 0.449 78 Q N -2.655 117.157 119.800 0.020 0.000 2.197 78 Q HA -0.315 4.035 4.340 0.016 0.000 0.207 78 Q C 2.557 178.568 176.000 0.019 0.000 0.984 78 Q CA 2.958 58.772 55.803 0.018 0.000 0.869 78 Q CB -0.088 28.662 28.738 0.019 0.000 0.906 78 Q HN -0.326 7.957 8.270 0.022 0.000 0.426 79 K N -3.068 117.345 120.400 0.022 0.000 2.155 79 K HA -0.250 4.086 4.320 0.026 0.000 0.203 79 K C 1.737 178.351 176.600 0.023 0.000 1.052 79 K CA 2.636 58.938 56.287 0.025 0.000 0.948 79 K CB -0.255 32.261 32.500 0.027 0.000 0.728 79 K HN -0.672 7.452 8.250 0.022 0.140 0.448 80 R N -1.659 118.853 120.500 0.019 0.000 2.090 80 R HA -0.227 4.124 4.340 0.018 0.000 0.228 80 R C 2.253 178.560 176.300 0.013 0.000 1.110 80 R CA 2.336 58.446 56.100 0.017 0.000 0.973 80 R CB -0.173 30.136 30.300 0.015 0.000 0.869 80 R HN -0.527 7.640 8.270 0.019 0.115 0.440 81 L N -3.028 118.202 121.223 0.011 0.000 2.217 81 L HA -0.195 4.147 4.340 0.005 0.000 0.211 81 L C 0.278 177.150 176.870 0.003 0.000 1.107 81 L CA 2.055 56.899 54.840 0.006 0.000 0.783 81 L CB 0.397 42.460 42.059 0.007 0.000 0.919 81 L HN -0.311 7.927 8.230 0.013 0.000 0.442 82 N N -2.876 115.829 118.700 0.008 0.000 3.012 82 N HA 0.402 5.140 4.740 -0.004 0.000 0.270 82 N C -1.834 173.684 175.510 0.013 0.000 1.469 82 N CA -2.046 51.008 53.050 0.006 0.000 0.928 82 N CB 0.382 38.875 38.487 0.011 0.000 1.219 82 N HN -0.861 7.398 8.380 0.013 0.129 0.492 83 P HA -0.043 4.474 4.420 0.032 -0.078 0.223 83 P C -1.227 176.085 177.300 0.019 0.000 1.151 83 P CA 0.920 64.031 63.100 0.018 0.000 0.787 83 P CB 0.606 32.311 31.700 0.009 0.000 0.788 84 D N -2.412 117.974 120.400 -0.022 0.000 2.564 84 D HA -0.017 4.573 4.640 -0.082 0.000 0.226 84 D C -1.359 174.910 176.300 -0.051 0.000 1.149 84 D CA -1.596 52.352 54.000 -0.087 0.000 0.994 84 D CB -1.524 39.176 40.800 -0.167 0.000 1.029 84 D HN -0.005 8.314 8.370 -0.027 0.035 0.517 85 C N 1.685 121.033 119.300 0.080 0.000 2.291 85 C HA 0.203 4.714 4.460 0.086 0.000 0.322 85 C C -1.185 174.024 174.990 0.364 0.000 1.205 85 C CA -1.114 57.990 59.018 0.144 0.000 1.495 85 C CB -0.509 27.295 27.740 0.106 0.000 2.127 85 C HN -0.225 8.045 8.230 0.131 0.038 0.452 86 W N 5.542 126.843 121.300 0.001 0.000 2.866 86 W HA 0.202 4.863 4.660 0.001 0.000 0.258 86 W C -0.430 176.090 176.519 0.001 0.000 1.183 86 W CA -0.032 57.314 57.345 0.001 0.000 1.451 86 W CB 0.805 30.265 29.460 0.001 0.000 0.959 86 W HN 0.219 8.560 8.180 0.269 0.000 0.622 87 K N 0.000 120.536 120.400 0.227 0.000 2.780 87 K HA 0.000 4.393 4.320 0.122 0.000 0.191 87 K CA 0.000 56.362 56.287 0.126 0.000 0.838 87 K CB 0.000 32.553 32.500 0.088 0.000 1.064 87 K HN 0.000 8.383 8.250 0.222 0.000 0.543