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 2eqz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAK GDPKKPKGKM SAYAFFVQTC REEHKKKNPE VPVNFAEFSK DATA SEQUENCE KCSERWKTMS GKEKSKFDEM AKADKVRYDR EMKDYG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.979 3.960 0.032 0.000 0.244 1 G C 0.000 174.916 174.900 0.026 0.000 0.946 1 G CA 0.000 45.118 45.100 0.029 0.000 0.502 2 S N 0.660 116.378 115.700 0.029 0.000 3.427 2 S HA -0.108 4.380 4.470 0.029 0.000 0.373 2 S C 0.091 174.703 174.600 0.019 0.000 0.973 2 S CA 0.195 58.410 58.200 0.024 0.000 1.218 2 S CB 0.226 63.437 63.200 0.017 0.000 0.912 2 S HN -0.066 8.264 8.310 0.034 0.000 0.483 3 S N -0.025 115.688 115.700 0.023 0.000 2.452 3 S HA -0.030 4.443 4.470 0.004 0.000 0.225 3 S C 0.828 175.428 174.600 0.000 0.000 1.057 3 S CA 1.301 59.506 58.200 0.009 0.000 0.949 3 S CB 0.743 63.947 63.200 0.006 0.000 0.836 3 S HN -0.287 8.043 8.310 0.035 0.000 0.518 4 G N 2.777 111.582 108.800 0.008 0.000 2.372 4 G HA2 -0.241 3.722 3.960 0.005 0.000 0.297 4 G HA3 -0.241 3.721 3.960 0.003 0.000 0.297 4 G C -1.403 173.474 174.900 -0.038 0.000 1.005 4 G CA 1.173 46.270 45.100 -0.005 0.000 1.173 4 G HN 0.259 8.565 8.290 0.027 0.000 0.511 5 S N -1.320 114.337 115.700 -0.072 0.000 2.561 5 S HA 0.025 4.439 4.470 -0.093 0.000 0.292 5 S C -0.653 173.864 174.600 -0.139 0.000 1.107 5 S CA -0.712 57.433 58.200 -0.091 0.000 0.969 5 S CB 1.702 64.867 63.200 -0.059 0.000 1.150 5 S HN -0.321 7.942 8.310 -0.078 0.000 0.451 6 S N 6.384 121.973 115.700 -0.186 0.000 3.363 6 S HA 0.178 4.494 4.470 -0.257 0.000 0.267 6 S C 0.579 175.088 174.600 -0.152 0.000 1.288 6 S CA -0.805 57.256 58.200 -0.231 0.000 0.948 6 S CB -1.138 61.872 63.200 -0.316 0.000 1.397 6 S HN 0.339 8.546 8.310 -0.170 0.000 0.493 7 G N 7.152 115.881 108.800 -0.118 0.000 2.408 7 G HA2 -0.064 3.847 3.960 -0.081 0.000 0.204 7 G HA3 -0.064 3.844 3.960 -0.086 0.000 0.204 7 G C -1.900 172.962 174.900 -0.063 0.000 1.186 7 G CA -0.447 44.602 45.100 -0.086 0.000 1.139 7 G HN -0.307 7.913 8.290 -0.117 0.000 0.563 8 M N -1.054 118.516 119.600 -0.050 0.000 2.895 8 M HA 0.313 4.771 4.480 -0.038 0.000 0.271 8 M C -1.346 174.936 176.300 -0.030 0.000 1.174 8 M CA -1.045 54.233 55.300 -0.037 0.000 0.816 8 M CB 0.872 33.455 32.600 -0.028 0.000 1.647 8 M HN -0.150 8.109 8.290 -0.052 0.000 0.506 9 A N 1.075 123.881 122.820 -0.023 0.000 1.911 9 A HA 0.044 4.352 4.320 -0.021 0.000 0.212 9 A C 0.363 177.939 177.584 -0.012 0.000 1.189 9 A CA 1.202 53.228 52.037 -0.018 0.000 0.639 9 A CB -0.012 18.978 19.000 -0.016 0.000 0.839 9 A HN 0.307 8.444 8.150 -0.022 0.000 0.449 10 K N 1.490 121.885 120.400 -0.008 0.000 2.206 10 K HA 0.023 4.343 4.320 -0.000 0.000 0.268 10 K C -0.997 175.604 176.600 0.001 0.000 1.111 10 K CA -0.482 55.804 56.287 -0.002 0.000 0.955 10 K CB -1.059 31.442 32.500 0.002 0.000 1.406 10 K HN -0.102 8.142 8.250 -0.010 0.000 0.427 11 G N 1.006 109.807 108.800 0.001 0.000 2.728 11 G HA2 0.155 4.121 3.960 0.011 0.000 0.294 11 G HA3 0.155 4.112 3.960 -0.005 0.000 0.294 11 G C -1.859 173.046 174.900 0.008 0.000 1.398 11 G CA 0.068 45.170 45.100 0.004 0.000 1.183 11 G HN -0.494 7.796 8.290 -0.000 0.000 0.578 12 D N 3.005 123.418 120.400 0.022 0.000 2.255 12 D HA 0.268 4.921 4.640 0.021 0.000 0.249 12 D C 0.178 176.492 176.300 0.022 0.000 1.078 12 D CA -2.322 51.696 54.000 0.030 0.000 0.896 12 D CB 1.531 42.365 40.800 0.057 0.000 1.194 12 D HN -0.165 8.222 8.370 0.029 0.000 0.429 13 P HA -0.035 4.386 4.420 0.001 0.000 0.239 13 P C -0.731 176.582 177.300 0.022 0.000 1.184 13 P CA 0.546 63.652 63.100 0.011 0.000 0.760 13 P CB 0.502 32.207 31.700 0.008 0.000 0.884 14 K N -0.953 119.476 120.400 0.048 0.000 2.078 14 K HA -0.041 4.319 4.320 0.067 0.000 0.203 14 K C 0.349 176.987 176.600 0.065 0.000 1.043 14 K CA 0.002 56.342 56.287 0.088 0.000 0.960 14 K CB 0.350 32.936 32.500 0.143 0.000 0.761 14 K HN -0.482 7.859 8.250 0.054 -0.058 0.448 15 K N 0.316 120.730 120.400 0.023 0.000 2.527 15 K HA -0.114 3.686 4.320 -0.865 0.000 0.278 15 K C -1.594 174.844 176.600 -0.270 0.000 0.981 15 K CA -1.170 54.922 56.287 -0.326 0.000 1.009 15 K CB 0.185 32.558 32.500 -0.211 0.000 0.895 15 K HN -0.048 8.256 8.250 0.089 0.000 0.493 16 P HA 0.011 4.370 4.420 -0.101 0.000 0.271 16 P C -1.017 176.321 177.300 0.063 0.000 1.216 16 P CA -0.349 62.642 63.100 -0.182 0.000 0.771 16 P CB 0.558 32.015 31.700 -0.404 0.000 0.864 17 K N 3.350 123.822 120.400 0.119 0.000 2.401 17 K HA -0.069 4.281 4.320 0.050 0.000 0.278 17 K C 0.938 177.624 176.600 0.142 0.000 1.018 17 K CA -0.051 56.296 56.287 0.100 0.000 0.981 17 K CB 0.688 33.198 32.500 0.017 0.000 0.933 17 K HN 0.021 8.317 8.250 0.076 0.000 0.477 18 G N 1.818 110.591 108.800 -0.044 0.000 2.818 18 G HA2 -0.238 3.357 3.960 -0.609 0.000 0.235 18 G HA3 -0.238 3.572 3.960 -0.250 0.000 0.235 18 G C -0.951 173.614 174.900 -0.559 0.000 1.244 18 G CA -0.172 44.703 45.100 -0.376 0.000 0.853 18 G HN 0.012 8.289 8.290 -0.021 0.000 0.596 19 K N 0.841 120.761 120.400 -0.801 0.000 2.368 19 K HA -0.220 3.999 4.320 -0.385 -0.131 0.282 19 K C -0.570 175.921 176.600 -0.182 0.000 1.035 19 K CA 0.620 56.632 56.287 -0.459 0.000 0.973 19 K CB 0.555 32.826 32.500 -0.382 0.000 0.957 19 K HN 0.009 7.711 8.250 -0.914 0.000 0.474 20 M N 5.455 125.027 119.600 -0.047 0.000 2.472 20 M HA 0.130 4.582 4.480 -0.046 0.000 0.331 20 M C -1.104 175.310 176.300 0.190 0.000 1.170 20 M CA -0.254 55.055 55.300 0.014 0.000 1.009 20 M CB 2.728 35.251 32.600 -0.129 0.000 1.672 20 M HN -0.130 8.454 8.290 0.007 -0.290 0.453 21 S N 1.008 116.809 115.700 0.168 0.000 2.638 21 S HA 0.232 4.823 4.470 0.202 0.000 0.298 21 S C 0.570 175.339 174.600 0.281 0.000 1.111 21 S CA -1.606 56.717 58.200 0.206 0.000 1.027 21 S CB 2.211 65.501 63.200 0.150 0.000 1.064 21 S HN 0.240 8.600 8.310 0.082 0.000 0.525 22 A N 6.473 129.433 122.820 0.233 0.000 1.915 22 A HA -0.337 4.212 4.320 0.180 -0.120 0.220 22 A C 1.953 179.427 177.584 -0.182 0.000 1.198 22 A CA 3.180 55.348 52.037 0.219 0.000 0.647 22 A CB -0.697 18.564 19.000 0.436 0.000 0.825 22 A HN 0.617 8.895 8.150 0.213 0.000 0.456 23 Y N -0.317 119.621 120.300 -0.604 0.000 2.030 23 Y HA -0.584 1.920 4.550 -3.411 0.000 0.274 23 Y C 1.579 177.013 175.900 -0.778 0.000 1.153 23 Y CA 2.473 59.678 58.100 -1.492 0.000 1.115 23 Y CB -0.653 37.222 38.460 -0.974 0.000 0.969 23 Y HN -0.100 8.199 8.280 0.036 0.003 0.488 24 A N -1.134 121.265 122.820 -0.702 0.000 1.896 24 A HA -0.494 3.264 4.320 -0.936 0.000 0.220 24 A C 1.899 179.190 177.584 -0.489 0.000 1.206 24 A CA 3.071 54.724 52.037 -0.640 0.000 0.647 24 A CB -0.901 17.913 19.000 -0.310 0.000 0.828 24 A HN -0.458 7.534 8.150 -0.262 0.000 0.455 25 F N -2.454 117.283 119.950 -0.355 0.000 2.085 25 F HA -0.478 3.991 4.527 -0.097 0.000 0.299 25 F C 1.863 177.451 175.800 -0.353 0.000 1.096 25 F CA 4.446 62.337 58.000 -0.182 0.000 1.227 25 F CB -0.591 38.462 39.000 0.089 0.000 0.983 25 F HN -0.524 7.856 8.300 0.134 0.000 0.482 26 F N -0.823 118.617 119.950 -0.850 0.000 2.120 26 F HA -0.466 3.194 4.527 -1.446 0.000 0.300 26 F C 1.141 176.648 175.800 -0.489 0.000 1.095 26 F CA 3.844 61.163 58.000 -1.134 0.000 1.249 26 F CB -0.569 37.670 39.000 -1.269 0.000 0.995 26 F HN -0.452 7.362 8.300 -0.685 0.075 0.480 27 V N -0.922 118.602 119.914 -0.651 0.000 2.307 27 V HA -0.628 3.091 4.120 -0.668 0.000 0.245 27 V C 1.641 177.620 176.094 -0.192 0.000 1.045 27 V CA 3.917 65.913 62.300 -0.507 0.000 1.024 27 V CB -0.351 31.184 31.823 -0.479 0.000 0.651 27 V HN -0.774 6.928 8.190 -0.667 0.089 0.449 28 Q N -0.090 119.591 119.800 -0.199 0.000 1.975 28 Q HA -0.336 3.977 4.340 -0.046 0.000 0.205 28 Q C 2.378 178.346 176.000 -0.054 0.000 0.990 28 Q CA 3.603 59.342 55.803 -0.108 0.000 0.845 28 Q CB -0.427 28.198 28.738 -0.189 0.000 0.913 28 Q HN 0.472 8.563 8.270 -0.300 0.000 0.420 29 T N 2.730 117.271 114.554 -0.022 0.000 2.685 29 T HA -0.299 4.096 4.350 0.076 0.000 0.268 29 T C 2.231 176.949 174.700 0.030 0.000 1.034 29 T CA 4.712 66.854 62.100 0.070 0.000 1.149 29 T CB -0.907 68.113 68.868 0.255 0.000 0.860 29 T HN 0.378 8.600 8.240 -0.030 0.000 0.449 30 C N 0.013 119.278 119.300 -0.059 0.000 2.429 30 C HA -0.209 4.415 4.460 0.006 -0.161 0.277 30 C C 1.921 176.966 174.990 0.091 0.000 1.262 30 C CA 4.255 63.266 59.018 -0.012 0.000 1.733 30 C CB -0.383 27.250 27.740 -0.178 0.000 2.010 30 C HN -0.486 7.627 8.230 -0.179 0.010 0.483 31 R N -0.142 120.386 120.500 0.046 0.000 2.070 31 R HA -0.376 3.735 4.340 -0.382 0.000 0.232 31 R C 2.341 178.620 176.300 -0.035 0.000 1.138 31 R CA 3.825 59.834 56.100 -0.153 0.000 0.936 31 R CB -0.320 29.861 30.300 -0.199 0.000 0.839 31 R HN -0.216 8.000 8.270 0.075 0.098 0.429 32 E N -1.234 118.955 120.200 -0.018 0.000 2.147 32 E HA -0.389 3.947 4.350 -0.022 0.000 0.199 32 E C 2.660 179.262 176.600 0.005 0.000 1.005 32 E CA 3.160 59.555 56.400 -0.008 0.000 0.810 32 E CB -0.379 29.321 29.700 0.001 0.000 0.736 32 E HN -0.221 8.128 8.360 -0.020 0.000 0.460 33 E N -2.584 117.634 120.200 0.031 0.000 2.106 33 E HA -0.300 4.064 4.350 0.022 0.000 0.192 33 E C 2.136 178.757 176.600 0.035 0.000 0.984 33 E CA 2.460 58.883 56.400 0.039 0.000 0.806 33 E CB -0.103 29.635 29.700 0.064 0.000 0.750 33 E HN -0.524 7.843 8.360 0.039 0.016 0.458 34 H N 0.619 119.664 119.070 -0.041 0.000 2.387 34 H HA -0.234 4.309 4.556 -0.022 0.000 0.299 34 H C 1.887 177.178 175.328 -0.061 0.000 1.090 34 H CA 3.461 59.476 56.048 -0.055 0.000 1.332 34 H CB 0.073 29.762 29.762 -0.121 0.000 1.386 34 H HN -0.467 7.791 8.280 0.131 0.100 0.516 35 K N 0.084 120.350 120.400 -0.224 0.000 2.155 35 K HA -0.193 4.029 4.320 -0.420 -0.153 0.203 35 K C 1.811 178.303 176.600 -0.179 0.000 1.052 35 K CA 1.730 57.867 56.287 -0.250 0.000 0.948 35 K CB -0.543 31.896 32.500 -0.101 0.000 0.728 35 K HN -0.400 7.810 8.250 -0.042 0.014 0.448 36 K N -2.103 118.232 120.400 -0.109 0.000 2.152 36 K HA -0.230 4.052 4.320 -0.062 0.000 0.206 36 K C 1.636 178.187 176.600 -0.082 0.000 1.048 36 K CA 2.195 58.439 56.287 -0.071 0.000 0.933 36 K CB 0.134 32.614 32.500 -0.034 0.000 0.721 36 K HN -0.598 7.509 8.250 -0.083 0.094 0.447 37 K N -3.549 116.784 120.400 -0.112 0.000 2.172 37 K HA 0.030 4.311 4.320 -0.065 0.000 0.203 37 K C 0.775 177.290 176.600 -0.141 0.000 1.040 37 K CA 0.899 57.129 56.287 -0.096 0.000 0.974 37 K CB 1.456 33.919 32.500 -0.061 0.000 0.857 37 K HN -0.648 7.500 8.250 -0.137 0.019 0.464 38 N N -0.851 117.689 118.700 -0.268 0.000 3.114 38 N HA 0.427 5.069 4.740 -0.163 0.000 0.289 38 N C -1.414 173.886 175.510 -0.350 0.000 1.519 38 N CA -2.096 50.780 53.050 -0.290 0.000 1.026 38 N CB -0.134 38.176 38.487 -0.295 0.000 1.306 38 N HN -0.005 8.060 8.380 -0.362 0.098 0.495 39 P HA -0.106 4.223 4.420 -0.175 -0.013 0.223 39 P C -0.738 176.504 177.300 -0.097 0.000 1.151 39 P CA 1.178 64.188 63.100 -0.151 0.000 0.787 39 P CB 0.209 31.849 31.700 -0.100 0.000 0.788 40 E N -2.349 117.803 120.200 -0.081 0.000 2.499 40 E HA 0.104 4.432 4.350 -0.037 0.000 0.207 40 E C -1.096 175.488 176.600 -0.027 0.000 1.034 40 E CA -0.912 55.462 56.400 -0.044 0.000 1.098 40 E CB -0.707 28.973 29.700 -0.034 0.000 1.148 40 E HN 0.251 8.520 8.360 -0.093 0.035 0.447 41 V N 2.073 121.971 119.914 -0.026 0.000 2.656 41 V HA 0.380 4.516 4.120 0.026 0.000 0.307 41 V C -2.098 174.056 176.094 0.100 0.000 1.051 41 V CA -3.803 58.516 62.300 0.031 0.000 0.893 41 V CB 2.443 34.293 31.823 0.044 0.000 0.999 41 V HN -0.623 7.442 8.190 -0.064 0.087 0.426 42 P HA 0.140 4.592 4.420 0.053 0.000 0.271 42 P C -1.728 175.607 177.300 0.059 0.000 1.218 42 P CA 0.063 63.201 63.100 0.063 0.000 0.780 42 P CB 0.647 32.368 31.700 0.035 0.000 0.901 43 V N 3.198 123.109 119.914 -0.005 0.000 2.385 43 V HA 0.144 4.171 4.120 -0.155 0.000 0.277 43 V C -1.184 174.889 176.094 -0.036 0.000 1.012 43 V CA -0.828 61.389 62.300 -0.139 0.000 0.832 43 V CB 1.455 33.024 31.823 -0.425 0.000 1.028 43 V HN -0.085 8.109 8.190 0.006 0.000 0.436 44 N N 9.856 128.566 118.700 0.016 0.000 2.416 44 N HA -0.125 4.665 4.740 0.083 0.000 0.291 44 N C 0.674 176.275 175.510 0.152 0.000 1.257 44 N CA -0.227 52.869 53.050 0.077 0.000 1.043 44 N CB -0.734 37.787 38.487 0.057 0.000 1.441 44 N HN 0.360 8.741 8.380 0.001 0.000 0.490 45 F N 7.622 127.589 119.950 0.028 0.000 2.106 45 F HA -0.553 4.100 4.527 0.210 0.000 0.299 45 F C 1.043 176.920 175.800 0.127 0.000 1.082 45 F CA 4.017 62.083 58.000 0.110 0.000 1.244 45 F CB 0.294 39.323 39.000 0.049 0.000 0.997 45 F HN -0.019 8.432 8.300 0.271 0.012 0.486 46 A N -2.575 120.345 122.820 0.167 0.000 1.873 46 A HA -0.376 3.976 4.320 0.053 0.000 0.218 46 A C 2.457 180.031 177.584 -0.016 0.000 1.193 46 A CA 3.106 55.179 52.037 0.061 0.000 0.629 46 A CB -0.748 18.298 19.000 0.076 0.000 0.826 46 A HN 0.147 8.425 8.150 0.230 0.010 0.447 47 E N -1.436 118.773 120.200 0.015 0.000 2.033 47 E HA -0.201 4.135 4.350 -0.023 0.000 0.189 47 E C 2.195 178.772 176.600 -0.037 0.000 0.979 47 E CA 2.389 58.786 56.400 -0.005 0.000 0.802 47 E CB 0.057 29.770 29.700 0.021 0.000 0.763 47 E HN -0.450 7.864 8.360 0.051 0.078 0.449 48 F N 1.339 121.196 119.950 -0.154 0.000 2.115 48 F HA -0.442 3.991 4.527 -0.158 0.000 0.300 48 F C 2.092 177.741 175.800 -0.251 0.000 1.092 48 F CA 3.307 61.184 58.000 -0.204 0.000 1.245 48 F CB 0.033 38.888 39.000 -0.241 0.000 0.995 48 F HN 0.379 8.662 8.300 0.140 0.102 0.481 49 S N -0.577 114.804 115.700 -0.532 0.000 2.368 49 S HA -0.316 3.629 4.470 -0.875 0.000 0.224 49 S C 1.987 176.385 174.600 -0.337 0.000 1.029 49 S CA 3.596 61.427 58.200 -0.614 0.000 0.988 49 S CB -0.484 62.370 63.200 -0.576 0.000 0.838 49 S HN 0.260 8.270 8.310 -0.305 0.117 0.462 50 K N 0.704 120.978 120.400 -0.211 0.000 2.160 50 K HA -0.306 3.961 4.320 -0.088 0.000 0.206 50 K C 2.660 179.197 176.600 -0.104 0.000 1.047 50 K CA 2.842 59.060 56.287 -0.114 0.000 0.930 50 K CB 0.004 32.462 32.500 -0.071 0.000 0.720 50 K HN -0.676 7.377 8.250 -0.196 0.080 0.450 51 K N -3.073 117.233 120.400 -0.157 0.000 2.186 51 K HA -0.108 4.181 4.320 -0.052 0.000 0.202 51 K C 2.300 178.846 176.600 -0.091 0.000 1.052 51 K CA 2.657 58.878 56.287 -0.109 0.000 0.965 51 K CB -0.429 32.007 32.500 -0.106 0.000 0.746 51 K HN -0.458 7.637 8.250 -0.220 0.023 0.457 52 C N 0.955 120.114 119.300 -0.235 0.000 2.587 52 C HA -0.293 4.262 4.460 0.159 0.000 0.282 52 C C 1.649 176.806 174.990 0.279 0.000 1.277 52 C CA 4.901 63.899 59.018 -0.033 0.000 1.702 52 C CB 0.063 27.483 27.740 -0.534 0.000 2.113 52 C HN -0.313 7.554 8.230 -0.425 0.108 0.490 53 S N -0.916 114.873 115.700 0.148 0.000 2.381 53 S HA -0.421 4.336 4.470 0.479 0.000 0.230 53 S C 2.110 176.799 174.600 0.149 0.000 1.052 53 S CA 3.843 62.181 58.200 0.230 0.000 1.068 53 S CB -0.499 62.751 63.200 0.083 0.000 0.918 53 S HN 0.300 8.491 8.310 -0.031 0.101 0.448 54 E N -1.230 119.009 120.200 0.066 0.000 2.204 54 E HA -0.262 4.095 4.350 0.012 0.000 0.195 54 E C 2.697 179.317 176.600 0.034 0.000 0.990 54 E CA 2.731 59.149 56.400 0.030 0.000 0.821 54 E CB -0.332 29.371 29.700 0.005 0.000 0.750 54 E HN -0.614 7.765 8.360 0.033 0.001 0.477 55 R N -2.329 118.221 120.500 0.084 0.000 2.240 55 R HA -0.055 4.294 4.340 0.015 0.000 0.203 55 R C 1.163 177.384 176.300 -0.132 0.000 1.011 55 R CA 1.814 57.941 56.100 0.045 0.000 1.007 55 R CB 0.323 30.763 30.300 0.233 0.000 0.911 55 R HN 0.043 8.232 8.270 0.139 0.164 0.468 56 W N -0.285 120.816 121.300 -0.332 0.000 2.481 56 W HA -0.105 4.116 4.660 -0.732 0.000 0.293 56 W C -0.096 176.283 176.519 -0.233 0.000 1.201 56 W CA 1.613 58.699 57.345 -0.431 0.000 1.328 56 W CB 1.761 31.104 29.460 -0.196 0.000 1.112 56 W HN -0.385 7.713 8.180 0.165 0.181 0.546 57 K N -5.310 115.012 120.400 -0.130 0.000 2.155 57 K HA -0.192 3.951 4.320 -0.295 0.000 0.203 57 K C 2.717 179.193 176.600 -0.206 0.000 1.052 57 K CA 2.438 58.607 56.287 -0.196 0.000 0.948 57 K CB -0.143 32.306 32.500 -0.086 0.000 0.728 57 K HN -0.743 7.517 8.250 0.018 0.000 0.448 58 T N -2.869 111.591 114.554 -0.157 0.000 3.085 58 T HA -0.180 4.102 4.350 -0.113 0.000 0.263 58 T C 0.514 175.115 174.700 -0.165 0.000 1.127 58 T CA 1.649 63.672 62.100 -0.128 0.000 1.103 58 T CB 0.036 68.860 68.868 -0.074 0.000 0.921 58 T HN -0.617 7.550 8.240 -0.123 0.000 0.510 59 M N 1.884 121.328 119.600 -0.260 0.000 2.226 59 M HA -0.138 4.235 4.480 -0.179 0.000 0.324 59 M C -0.883 175.251 176.300 -0.277 0.000 1.112 59 M CA 1.419 56.551 55.300 -0.280 0.000 1.176 59 M CB 1.185 33.528 32.600 -0.428 0.000 1.430 59 M HN -0.767 7.160 8.290 -0.318 0.172 0.462 60 S N -0.025 115.554 115.700 -0.202 0.000 2.525 60 S HA 0.226 4.591 4.470 -0.175 0.000 0.290 60 S C 1.477 175.972 174.600 -0.174 0.000 1.152 60 S CA -1.517 56.583 58.200 -0.166 0.000 1.072 60 S CB 2.440 65.578 63.200 -0.103 0.000 1.027 60 S HN 0.210 8.743 8.310 -0.161 -0.320 0.500 61 G N 4.850 113.555 108.800 -0.158 0.000 2.596 61 G HA2 -0.461 3.400 3.960 -0.165 0.000 0.223 61 G HA3 -0.461 3.439 3.960 -0.099 0.000 0.223 61 G C 0.803 175.649 174.900 -0.090 0.000 1.120 61 G CA 2.678 47.700 45.100 -0.130 0.000 0.752 61 G HN 0.762 8.963 8.290 -0.148 0.000 0.596 62 K N 0.480 120.835 120.400 -0.074 0.000 2.026 62 K HA -0.306 3.990 4.320 -0.041 0.000 0.208 62 K C 2.260 178.835 176.600 -0.043 0.000 1.048 62 K CA 2.921 59.178 56.287 -0.050 0.000 0.929 62 K CB -0.240 32.234 32.500 -0.042 0.000 0.713 62 K HN -0.136 8.041 8.250 -0.080 0.025 0.439 63 E N -1.343 118.826 120.200 -0.051 0.000 2.072 63 E HA -0.250 4.099 4.350 -0.002 0.000 0.191 63 E C 2.795 179.418 176.600 0.038 0.000 0.985 63 E CA 2.868 59.260 56.400 -0.013 0.000 0.801 63 E CB -0.214 29.476 29.700 -0.016 0.000 0.750 63 E HN -0.034 8.191 8.360 -0.074 0.090 0.452 64 K N -1.030 119.346 120.400 -0.039 0.000 2.209 64 K HA -0.328 4.190 4.320 0.330 0.000 0.204 64 K C 1.822 178.525 176.600 0.171 0.000 1.048 64 K CA 2.688 59.008 56.287 0.054 0.000 0.940 64 K CB -0.431 31.884 32.500 -0.307 0.000 0.729 64 K HN -0.242 7.923 8.250 -0.142 0.000 0.451 65 S N -0.408 115.316 115.700 0.041 0.000 2.378 65 S HA -0.454 4.034 4.470 0.031 0.000 0.229 65 S C 1.273 175.868 174.600 -0.008 0.000 1.052 65 S CA 4.142 62.352 58.200 0.017 0.000 1.084 65 S CB -0.307 62.882 63.200 -0.019 0.000 0.950 65 S HN -0.206 7.954 8.310 -0.005 0.148 0.440 66 K N -0.157 120.188 120.400 -0.092 0.000 2.089 66 K HA -0.277 4.141 4.320 -0.184 -0.209 0.210 66 K C 2.373 178.796 176.600 -0.296 0.000 1.048 66 K CA 2.601 58.734 56.287 -0.257 0.000 0.926 66 K CB -0.659 31.571 32.500 -0.449 0.000 0.714 66 K HN -0.570 7.635 8.250 -0.075 0.000 0.448 67 F N -4.401 115.618 119.950 0.116 0.000 2.743 67 F HA 0.000 4.498 4.527 -0.049 0.000 0.297 67 F C 1.360 177.157 175.800 -0.004 0.000 1.131 67 F CA 1.436 59.485 58.000 0.082 0.000 1.426 67 F CB -0.340 38.860 39.000 0.333 0.000 1.116 67 F HN -0.349 7.892 8.300 0.095 0.116 0.583 68 D N 0.997 121.506 120.400 0.181 0.000 2.120 68 D HA -0.172 4.559 4.640 0.151 0.000 0.202 68 D C 1.629 177.928 176.300 -0.001 0.000 0.972 68 D CA 3.412 57.476 54.000 0.107 0.000 0.837 68 D CB 0.065 40.921 40.800 0.094 0.000 0.989 68 D HN 0.107 8.363 8.370 0.165 0.213 0.469 69 E N -0.885 119.295 120.200 -0.034 0.000 2.077 69 E HA -0.349 3.981 4.350 -0.033 0.000 0.193 69 E C 2.473 179.010 176.600 -0.106 0.000 0.989 69 E CA 2.635 59.001 56.400 -0.056 0.000 0.800 69 E CB -0.472 29.194 29.700 -0.056 0.000 0.746 69 E HN 0.066 8.410 8.360 -0.027 0.000 0.452 70 M N -0.538 118.940 119.600 -0.203 0.000 2.064 70 M HA -0.333 4.025 4.480 -0.203 0.000 0.260 70 M C 2.285 178.327 176.300 -0.429 0.000 1.073 70 M CA 3.202 58.285 55.300 -0.360 0.000 1.124 70 M CB -0.098 32.123 32.600 -0.630 0.000 1.326 70 M HN -0.807 7.369 8.290 -0.189 0.000 0.410 71 A N -0.814 121.684 122.820 -0.536 0.000 1.892 71 A HA -0.384 3.843 4.320 -0.155 0.000 0.218 71 A C 1.952 179.517 177.584 -0.030 0.000 1.188 71 A CA 3.191 55.095 52.037 -0.222 0.000 0.631 71 A CB -0.825 18.150 19.000 -0.043 0.000 0.822 71 A HN -0.399 7.424 8.150 -0.544 0.000 0.447 72 K N -3.992 116.392 120.400 -0.027 0.000 2.173 72 K HA -0.347 3.993 4.320 0.033 0.000 0.207 72 K C 2.170 178.783 176.600 0.021 0.000 1.046 72 K CA 2.519 58.813 56.287 0.012 0.000 0.929 72 K CB -0.403 32.101 32.500 0.007 0.000 0.720 72 K HN 0.015 8.235 8.250 -0.050 0.000 0.453 73 A N -3.228 119.595 122.820 0.005 0.000 2.132 73 A HA 0.032 4.375 4.320 0.038 0.000 0.213 73 A C 1.224 178.853 177.584 0.076 0.000 1.154 73 A CA 2.167 54.223 52.037 0.032 0.000 0.753 73 A CB -0.144 18.866 19.000 0.017 0.000 0.826 73 A HN -0.401 7.591 8.150 -0.036 0.137 0.469 74 D N -1.207 119.252 120.400 0.098 0.000 2.312 74 D HA -0.165 4.591 4.640 0.194 0.000 0.211 74 D C 1.699 178.094 176.300 0.158 0.000 0.964 74 D CA 2.798 56.907 54.000 0.182 0.000 0.877 74 D CB 0.191 41.185 40.800 0.323 0.000 0.924 74 D HN -0.054 8.161 8.370 0.052 0.187 0.515 75 K N -0.737 119.734 120.400 0.118 0.000 2.211 75 K HA -0.040 4.348 4.320 0.115 0.000 0.201 75 K C 1.786 178.462 176.600 0.125 0.000 1.052 75 K CA 2.615 58.969 56.287 0.112 0.000 0.973 75 K CB 0.449 32.997 32.500 0.080 0.000 0.766 75 K HN -0.631 7.629 8.250 0.096 0.048 0.466 76 V N 0.669 120.643 119.914 0.100 0.000 2.649 76 V HA -0.306 3.863 4.120 0.081 0.000 0.248 76 V C 1.235 177.383 176.094 0.090 0.000 1.054 76 V CA 2.602 64.952 62.300 0.084 0.000 1.073 76 V CB -0.094 31.764 31.823 0.059 0.000 0.699 76 V HN -0.539 7.704 8.190 0.088 0.000 0.463 77 R N -0.243 120.321 120.500 0.106 0.000 2.066 77 R HA -0.309 4.071 4.340 0.067 0.000 0.232 77 R C 1.746 178.110 176.300 0.108 0.000 1.131 77 R CA 3.117 59.276 56.100 0.097 0.000 0.955 77 R CB -0.518 29.847 30.300 0.108 0.000 0.851 77 R HN -0.369 7.969 8.270 0.113 0.000 0.432 78 Y N -0.744 119.576 120.300 0.032 0.000 2.181 78 Y HA -0.378 4.174 4.550 0.003 0.000 0.288 78 Y C 1.519 177.428 175.900 0.015 0.000 1.146 78 Y CA 3.559 61.668 58.100 0.015 0.000 1.164 78 Y CB -0.029 38.440 38.460 0.016 0.000 0.982 78 Y HN -0.725 7.718 8.280 0.272 0.000 0.515 79 D N -1.602 118.909 120.400 0.184 0.000 2.104 79 D HA -0.379 4.341 4.640 0.134 0.000 0.194 79 D C 2.507 178.811 176.300 0.007 0.000 0.994 79 D CA 3.737 57.799 54.000 0.103 0.000 0.830 79 D CB 0.000 40.866 40.800 0.110 0.000 0.959 79 D HN -0.605 7.907 8.370 0.238 0.000 0.452 80 R N -1.770 118.736 120.500 0.010 0.000 2.092 80 R HA -0.374 3.969 4.340 0.005 0.000 0.231 80 R C 2.565 178.842 176.300 -0.038 0.000 1.119 80 R CA 3.252 59.350 56.100 -0.004 0.000 0.970 80 R CB 0.007 30.315 30.300 0.012 0.000 0.864 80 R HN -0.611 7.681 8.270 0.037 0.000 0.440 81 E N -0.094 120.052 120.200 -0.090 0.000 2.118 81 E HA -0.300 4.016 4.350 -0.057 0.000 0.195 81 E C 2.541 179.058 176.600 -0.137 0.000 0.992 81 E CA 2.831 59.154 56.400 -0.128 0.000 0.804 81 E CB -0.361 29.206 29.700 -0.222 0.000 0.741 81 E HN -0.379 7.853 8.360 -0.086 0.077 0.458 82 M N -1.850 117.615 119.600 -0.225 0.000 2.213 82 M HA -0.255 4.144 4.480 -0.134 0.000 0.263 82 M C 1.891 178.189 176.300 -0.004 0.000 1.062 82 M CA 2.871 58.088 55.300 -0.139 0.000 1.105 82 M CB -0.685 31.823 32.600 -0.154 0.000 1.385 82 M HN -0.091 8.017 8.290 -0.285 0.011 0.417 83 K N -1.718 118.676 120.400 -0.010 0.000 2.032 83 K HA -0.287 4.042 4.320 0.016 0.000 0.209 83 K C 1.632 178.244 176.600 0.020 0.000 1.048 83 K CA 2.469 58.762 56.287 0.011 0.000 0.927 83 K CB -0.659 31.845 32.500 0.007 0.000 0.712 83 K HN -0.722 7.381 8.250 -0.033 0.127 0.441 84 D N -2.912 117.503 120.400 0.026 0.000 2.162 84 D HA -0.114 4.532 4.640 0.010 0.000 0.203 84 D C 1.634 177.960 176.300 0.043 0.000 0.967 84 D CA 2.451 56.467 54.000 0.028 0.000 0.840 84 D CB 0.402 41.220 40.800 0.029 0.000 0.972 84 D HN -0.722 7.658 8.370 0.017 0.000 0.482 85 Y N -0.495 119.769 120.300 -0.060 0.000 2.070 85 Y HA -0.284 4.239 4.550 -0.046 0.000 0.279 85 Y C 0.419 176.295 175.900 -0.040 0.000 1.134 85 Y CA 1.867 59.933 58.100 -0.057 0.000 1.113 85 Y CB 1.310 39.718 38.460 -0.086 0.000 0.981 85 Y HN -0.271 8.106 8.280 0.161 0.000 0.487 86 G N 0.000 108.877 108.800 0.129 0.000 5.446 86 G HA2 0.000 nan 3.960 nan 0.000 0.244 86 G HA3 0.000 4.013 3.960 0.088 0.000 0.244 86 G CA 0.000 45.133 45.100 0.054 0.000 0.502 86 G HN 0.000 8.286 8.290 0.177 0.111 0.925