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 2aqf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSNSGRRSAP PLNLTGLPGT EKLNEKEKEL CQVVRLVPGA YLEYKSALLN DATA SEQUENCE ECHKQGGLRL AQARALIKID VNKTRKIYDF LIREGYITKA 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N -1.659 114.041 115.700 0.001 0.000 2.819 2 S HA 0.146 4.617 4.470 0.001 0.000 0.299 2 S C -1.036 173.565 174.600 0.001 0.000 1.192 2 S CA -0.576 57.624 58.200 0.001 0.000 0.847 2 S CB 1.769 64.970 63.200 0.001 0.000 1.224 2 S HN 0.119 8.429 8.310 0.000 0.000 0.537 3 N N 0.826 119.527 118.700 0.001 0.000 2.453 3 N HA 0.050 4.790 4.740 0.001 0.000 0.253 3 N C -0.605 174.905 175.510 0.000 0.000 1.252 3 N CA 0.547 53.598 53.050 0.001 0.000 0.917 3 N CB 0.788 39.276 38.487 0.002 0.000 1.117 3 N HN 0.034 8.415 8.380 0.002 0.000 0.442 4 S N 0.823 116.522 115.700 -0.001 0.000 2.559 4 S HA 0.063 4.532 4.470 -0.001 0.000 0.226 4 S C -0.439 174.160 174.600 -0.002 0.000 1.030 4 S CA 0.078 58.278 58.200 -0.001 0.000 0.956 4 S CB 1.141 64.340 63.200 -0.002 0.000 0.900 4 S HN 0.242 8.552 8.310 -0.001 0.000 0.510 5 G N 0.149 108.947 108.800 -0.002 0.000 2.176 5 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.252 5 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.252 5 G C 0.367 175.263 174.900 -0.006 0.000 1.024 5 G CA 0.662 45.760 45.100 -0.004 0.000 0.755 5 G HN -0.072 8.217 8.290 -0.001 0.000 0.507 6 R N -0.996 119.501 120.500 -0.005 0.000 2.194 6 R HA 0.139 4.474 4.340 -0.008 0.000 0.194 6 R C 0.636 176.931 176.300 -0.007 0.000 0.985 6 R CA -0.229 55.867 56.100 -0.007 0.000 1.104 6 R CB 0.890 31.186 30.300 -0.005 0.000 1.092 6 R HN -0.140 8.099 8.270 -0.004 0.028 0.555 7 R N -1.321 119.176 120.500 -0.006 0.000 3.748 7 R HA -0.290 4.048 4.340 -0.004 0.000 0.513 7 R C -0.548 175.748 176.300 -0.007 0.000 0.241 7 R CA 1.552 57.648 56.100 -0.006 0.000 1.601 7 R CB -0.880 29.415 30.300 -0.007 0.000 0.984 7 R HN -0.149 8.119 8.270 -0.005 0.000 0.573 8 S N 1.278 116.974 115.700 -0.007 0.000 2.671 8 S HA -0.043 4.423 4.470 -0.006 0.000 0.220 8 S C -1.332 173.262 174.600 -0.010 0.000 0.951 8 S CA 0.081 58.276 58.200 -0.007 0.000 0.932 8 S CB 0.227 63.423 63.200 -0.007 0.000 0.777 8 S HN 0.131 8.437 8.310 -0.007 0.000 0.508 9 A N 0.497 123.310 122.820 -0.012 0.000 1.935 9 A HA -0.232 4.079 4.320 -0.016 0.000 0.488 9 A C -2.680 174.894 177.584 -0.017 0.000 0.501 9 A CA -0.084 51.945 52.037 -0.014 0.000 0.379 9 A CB -1.003 17.990 19.000 -0.012 0.000 2.852 9 A HN -0.589 7.461 8.150 -0.011 0.093 0.390 10 P HA 0.228 4.634 4.420 -0.023 0.000 0.273 10 P C -2.279 175.006 177.300 -0.024 0.000 1.250 10 P CA -1.595 61.490 63.100 -0.026 0.000 0.793 10 P CB -0.403 31.275 31.700 -0.038 0.000 1.011 11 P HA -0.149 4.261 4.420 -0.017 0.000 0.274 11 P C -0.365 176.921 177.300 -0.023 0.000 1.264 11 P CA -0.114 62.974 63.100 -0.021 0.000 0.795 11 P CB 0.513 32.201 31.700 -0.019 0.000 1.064 12 L N -2.238 118.974 121.223 -0.019 0.000 5.820 12 L HA -0.373 3.958 4.340 -0.014 0.000 0.267 12 L C -0.341 176.518 176.870 -0.018 0.000 1.167 12 L CA 0.503 55.332 54.840 -0.018 0.000 1.356 12 L CB -0.114 41.932 42.059 -0.022 0.000 2.143 12 L HN 0.075 8.295 8.230 -0.016 0.000 0.883 13 N N 0.280 118.970 118.700 -0.017 0.000 2.482 13 N HA -0.046 4.686 4.740 -0.014 0.000 0.242 13 N C -1.238 174.259 175.510 -0.021 0.000 1.100 13 N CA 0.549 53.590 53.050 -0.015 0.000 0.946 13 N CB -0.586 37.895 38.487 -0.010 0.000 1.227 13 N HN 0.222 8.593 8.380 -0.015 0.000 0.508 14 L N 0.768 121.977 121.223 -0.024 0.000 2.805 14 L HA 0.150 4.474 4.340 -0.027 0.000 0.332 14 L C -1.188 175.665 176.870 -0.029 0.000 1.276 14 L CA 0.521 55.343 54.840 -0.031 0.000 0.727 14 L CB 0.338 42.369 42.059 -0.045 0.000 1.088 14 L HN -0.293 7.924 8.230 -0.021 0.000 0.542 15 T N -5.116 109.425 114.554 -0.022 0.000 3.042 15 T HA 0.110 4.448 4.350 -0.021 0.000 0.245 15 T C 0.470 175.161 174.700 -0.016 0.000 1.029 15 T CA 0.725 62.814 62.100 -0.019 0.000 1.120 15 T CB 0.901 69.760 68.868 -0.015 0.000 0.917 15 T HN -0.378 7.851 8.240 -0.019 0.000 0.467 16 G N -0.181 108.610 108.800 -0.014 0.000 4.299 16 G HA2 0.237 4.190 3.960 -0.012 0.000 0.290 16 G HA3 0.237 4.191 3.960 -0.010 0.000 0.290 16 G C -0.461 174.432 174.900 -0.012 0.000 1.019 16 G CA -0.654 44.439 45.100 -0.012 0.000 0.790 16 G HN -0.338 7.944 8.290 -0.014 0.000 0.452 17 L N 0.411 121.626 121.223 -0.014 0.000 2.474 17 L HA 0.125 4.459 4.340 -0.011 0.000 0.259 17 L C -1.264 175.599 176.870 -0.012 0.000 1.232 17 L CA -1.974 52.859 54.840 -0.013 0.000 0.821 17 L CB 0.114 42.165 42.059 -0.014 0.000 1.108 17 L HN -0.560 7.660 8.230 -0.016 0.000 0.495 18 P HA -0.023 4.391 4.420 -0.010 0.000 0.271 18 P C -1.047 176.246 177.300 -0.011 0.000 1.380 18 P CA 0.186 63.279 63.100 -0.012 0.000 0.992 18 P CB -0.675 31.017 31.700 -0.013 0.000 1.230 19 G N 4.022 112.816 108.800 -0.010 0.000 2.905 19 G HA2 -0.235 3.722 3.960 -0.004 0.000 0.196 19 G HA3 -0.235 3.722 3.960 -0.004 0.000 0.196 19 G C 1.091 175.985 174.900 -0.009 0.000 1.044 19 G CA 0.612 45.708 45.100 -0.006 0.000 0.778 19 G HN -0.237 8.047 8.290 -0.010 0.000 0.474 20 T N 3.424 117.968 114.554 -0.017 0.000 2.778 20 T HA -0.373 3.954 4.350 -0.038 0.000 0.269 20 T C 0.742 175.431 174.700 -0.018 0.000 1.050 20 T CA 3.920 66.004 62.100 -0.026 0.000 1.137 20 T CB -0.379 68.472 68.868 -0.028 0.000 0.860 20 T HN -0.450 7.780 8.240 -0.017 0.000 0.468 21 E N -1.218 118.975 120.200 -0.012 0.000 2.267 21 E HA -0.280 4.066 4.350 -0.007 0.000 0.197 21 E C 0.491 177.089 176.600 -0.003 0.000 0.998 21 E CA 2.207 58.603 56.400 -0.007 0.000 0.830 21 E CB -0.258 29.439 29.700 -0.005 0.000 0.751 21 E HN 0.080 8.405 8.360 -0.011 0.028 0.491 22 K N -4.625 115.774 120.400 -0.001 0.000 2.399 22 K HA 0.028 4.354 4.320 0.010 0.000 0.196 22 K C 0.473 177.077 176.600 0.006 0.000 1.103 22 K CA -0.153 56.138 56.287 0.007 0.000 0.986 22 K CB 1.575 34.081 32.500 0.011 0.000 0.952 22 K HN -0.110 7.940 8.250 -0.004 0.198 0.541 23 L N 0.079 121.297 121.223 -0.009 0.000 2.628 23 L HA -0.333 3.993 4.340 -0.024 0.000 0.274 23 L C -0.121 176.734 176.870 -0.024 0.000 1.209 23 L CA 0.789 55.610 54.840 -0.032 0.000 0.930 23 L CB -0.460 41.557 42.059 -0.070 0.000 1.183 23 L HN -0.579 7.536 8.230 -0.013 0.107 0.492 24 N N 3.925 122.620 118.700 -0.009 0.000 2.354 24 N HA -0.076 4.677 4.740 0.021 0.000 0.246 24 N C 0.855 176.362 175.510 -0.005 0.000 1.285 24 N CA 0.100 53.160 53.050 0.016 0.000 0.925 24 N CB 0.834 39.359 38.487 0.064 0.000 1.174 24 N HN -0.144 8.233 8.380 -0.005 0.000 0.478 25 E N -0.152 120.057 120.200 0.014 0.000 2.265 25 E HA -0.414 3.929 4.350 -0.012 0.000 0.196 25 E C 1.594 178.198 176.600 0.007 0.000 0.996 25 E CA 3.219 59.622 56.400 0.005 0.000 0.832 25 E CB -0.257 29.454 29.700 0.019 0.000 0.756 25 E HN 0.522 8.899 8.360 0.028 0.000 0.491 26 K N -0.506 119.920 120.400 0.043 0.000 2.063 26 K HA -0.127 4.242 4.320 0.082 0.000 0.204 26 K C 2.128 178.678 176.600 -0.083 0.000 1.039 26 K CA 3.163 59.502 56.287 0.087 0.000 0.957 26 K CB -0.333 32.328 32.500 0.268 0.000 0.764 26 K HN 0.011 8.259 8.250 0.064 0.040 0.447 27 E N -0.732 119.368 120.200 -0.167 0.000 2.160 27 E HA -0.354 3.438 4.350 -0.930 0.000 0.195 27 E C 2.182 178.513 176.600 -0.448 0.000 0.991 27 E CA 3.442 59.533 56.400 -0.515 0.000 0.810 27 E CB -0.463 29.028 29.700 -0.349 0.000 0.742 27 E HN 0.254 8.603 8.360 -0.018 0.000 0.466 28 K N -1.091 119.159 120.400 -0.249 0.000 2.001 28 K HA -0.397 3.795 4.320 -0.214 0.000 0.214 28 K C 2.095 178.578 176.600 -0.193 0.000 1.050 28 K CA 4.144 60.313 56.287 -0.196 0.000 0.934 28 K CB -0.379 32.056 32.500 -0.108 0.000 0.718 28 K HN 0.035 8.167 8.250 -0.168 0.017 0.443 29 E N -0.810 119.302 120.200 -0.147 0.000 2.118 29 E HA -0.249 4.047 4.350 -0.090 0.000 0.195 29 E C 2.373 178.877 176.600 -0.160 0.000 0.992 29 E CA 2.837 59.169 56.400 -0.113 0.000 0.804 29 E CB -0.405 29.259 29.700 -0.060 0.000 0.741 29 E HN -0.516 7.773 8.360 -0.119 0.000 0.458 30 L N -0.055 121.010 121.223 -0.265 0.000 2.017 30 L HA -0.316 3.907 4.340 -0.196 0.000 0.208 30 L C 2.069 178.756 176.870 -0.305 0.000 1.073 30 L CA 3.459 58.103 54.840 -0.327 0.000 0.745 30 L CB 0.022 41.676 42.059 -0.675 0.000 0.894 30 L HN -0.416 7.543 8.230 -0.304 0.089 0.432 31 C N -2.100 116.963 119.300 -0.395 0.000 2.466 31 C HA -0.482 3.827 4.460 -0.253 0.000 0.278 31 C C 2.135 177.031 174.990 -0.156 0.000 1.288 31 C CA 5.129 63.970 59.018 -0.295 0.000 1.722 31 C CB -0.318 27.200 27.740 -0.370 0.000 2.017 31 C HN 0.276 8.221 8.230 -0.475 0.000 0.488 32 Q N 0.729 120.443 119.800 -0.143 0.000 2.002 32 Q HA -0.368 3.929 4.340 -0.072 0.000 0.204 32 Q C 2.912 178.873 176.000 -0.064 0.000 0.988 32 Q CA 3.428 59.180 55.803 -0.086 0.000 0.843 32 Q CB -0.123 28.568 28.738 -0.079 0.000 0.908 32 Q HN 0.363 8.526 8.270 -0.177 0.000 0.420 33 V N -0.227 119.647 119.914 -0.067 0.000 2.324 33 V HA -0.387 3.715 4.120 -0.030 0.000 0.250 33 V C 1.741 177.815 176.094 -0.033 0.000 1.060 33 V CA 3.925 66.201 62.300 -0.041 0.000 1.042 33 V CB -0.348 31.452 31.823 -0.038 0.000 0.650 33 V HN 0.337 8.368 8.190 -0.085 0.107 0.450 34 V N -4.079 115.809 119.914 -0.044 0.000 3.623 34 V HA -0.159 3.955 4.120 -0.009 0.000 0.271 34 V C -0.997 175.088 176.094 -0.016 0.000 1.248 34 V CA -0.664 61.623 62.300 -0.022 0.000 1.156 34 V CB -0.617 31.194 31.823 -0.021 0.000 0.870 34 V HN -0.664 7.401 8.190 -0.072 0.082 0.453 35 R N -3.282 117.201 120.500 -0.027 0.000 3.264 35 R HA -0.405 3.921 4.340 -0.024 0.000 0.251 35 R C -1.044 175.253 176.300 -0.004 0.000 0.971 35 R CA 0.925 57.015 56.100 -0.017 0.000 0.658 35 R CB -3.228 27.068 30.300 -0.007 0.000 1.095 35 R HN -0.070 7.942 8.270 -0.040 0.234 0.443 36 L N -2.622 118.593 121.223 -0.014 0.000 2.440 36 L HA 0.156 4.529 4.340 0.056 0.000 0.262 36 L C -1.345 175.535 176.870 0.017 0.000 1.072 36 L CA -1.235 53.621 54.840 0.027 0.000 0.798 36 L CB 2.418 44.498 42.059 0.036 0.000 1.307 36 L HN 0.032 8.095 8.230 -0.047 0.139 0.475 37 V N -2.799 117.150 119.914 0.057 0.000 2.769 37 V HA 0.388 4.513 4.120 0.008 0.000 0.312 37 V C -0.975 175.145 176.094 0.043 0.000 1.058 37 V CA -3.367 58.952 62.300 0.033 0.000 0.952 37 V CB 0.585 32.431 31.823 0.039 0.000 1.019 37 V HN 0.003 8.259 8.190 0.110 0.000 0.445 38 P HA -0.133 4.297 4.420 0.016 0.000 0.208 38 P C 1.277 178.598 177.300 0.035 0.000 1.200 38 P CA 2.600 65.711 63.100 0.018 0.000 0.924 38 P CB 0.207 31.904 31.700 -0.006 0.000 0.774 39 G N -1.691 107.106 108.800 -0.004 0.000 2.469 39 G HA2 -0.488 3.448 3.960 -0.040 0.000 0.219 39 G HA3 -0.488 3.443 3.960 -0.049 0.000 0.219 39 G C 0.726 175.567 174.900 -0.098 0.000 1.150 39 G CA 2.542 47.616 45.100 -0.043 0.000 0.763 39 G HN -0.336 7.949 8.290 -0.008 0.000 0.561 40 A N 2.239 125.013 122.820 -0.077 0.000 1.849 40 A HA -0.310 3.803 4.320 -0.345 0.000 0.217 40 A C 1.440 178.896 177.584 -0.212 0.000 1.202 40 A CA 2.512 54.446 52.037 -0.173 0.000 0.629 40 A CB -0.602 18.421 19.000 0.039 0.000 0.834 40 A HN -0.461 7.669 8.150 -0.026 0.005 0.447 41 Y N -0.285 119.982 120.300 -0.054 0.000 2.128 41 Y HA -0.442 4.244 4.550 0.227 0.000 0.284 41 Y C 1.897 177.764 175.900 -0.054 0.000 1.154 41 Y CA 3.705 61.825 58.100 0.033 0.000 1.149 41 Y CB 0.165 38.623 38.460 -0.003 0.000 0.976 41 Y HN -0.388 8.022 8.280 0.218 0.000 0.505 42 L N -2.499 118.762 121.223 0.063 0.000 2.129 42 L HA -0.557 3.782 4.340 -0.001 0.000 0.212 42 L C 2.315 179.084 176.870 -0.168 0.000 1.087 42 L CA 3.697 58.515 54.840 -0.036 0.000 0.757 42 L CB -0.479 41.583 42.059 0.005 0.000 0.896 42 L HN 0.681 8.903 8.230 0.168 0.109 0.434 43 E N -0.174 119.864 120.200 -0.269 0.000 2.008 43 E HA -0.329 3.898 4.350 -0.204 0.000 0.191 43 E C 2.248 178.682 176.600 -0.277 0.000 0.986 43 E CA 3.394 59.598 56.400 -0.326 0.000 0.807 43 E CB -0.006 29.377 29.700 -0.528 0.000 0.766 43 E HN -0.235 7.814 8.360 -0.291 0.136 0.450 44 Y N -1.570 118.650 120.300 -0.133 0.000 2.151 44 Y HA -0.467 4.037 4.550 -0.077 0.000 0.284 44 Y C 2.459 178.244 175.900 -0.192 0.000 1.166 44 Y CA 2.419 60.435 58.100 -0.139 0.000 1.163 44 Y CB -0.845 37.524 38.460 -0.153 0.000 0.974 44 Y HN -0.309 7.420 8.280 -0.918 0.000 0.511 45 K N -1.440 118.824 120.400 -0.226 0.000 2.063 45 K HA -0.465 3.708 4.320 -0.245 0.000 0.208 45 K C 2.394 178.927 176.600 -0.113 0.000 1.048 45 K CA 3.830 59.951 56.287 -0.277 0.000 0.928 45 K CB -0.599 31.607 32.500 -0.490 0.000 0.713 45 K HN 0.375 8.401 8.250 -0.364 0.005 0.442 46 S N -0.861 114.783 115.700 -0.093 0.000 2.345 46 S HA -0.219 4.236 4.470 -0.025 0.000 0.219 46 S C 1.709 176.309 174.600 -0.001 0.000 1.031 46 S CA 3.008 61.185 58.200 -0.038 0.000 0.984 46 S CB -0.257 62.914 63.200 -0.049 0.000 0.874 46 S HN -0.781 7.365 8.310 -0.131 0.086 0.451 47 A N 2.228 125.054 122.820 0.010 0.000 1.883 47 A HA -0.271 4.071 4.320 0.037 0.000 0.217 47 A C 1.933 179.562 177.584 0.075 0.000 1.186 47 A CA 3.268 55.333 52.037 0.047 0.000 0.624 47 A CB -0.758 18.288 19.000 0.075 0.000 0.822 47 A HN 0.185 8.328 8.150 -0.012 0.000 0.444 48 L N -1.810 119.470 121.223 0.096 0.000 2.042 48 L HA -0.320 4.120 4.340 0.168 0.000 0.210 48 L C 2.463 179.402 176.870 0.116 0.000 1.076 48 L CA 3.612 58.538 54.840 0.142 0.000 0.749 48 L CB -0.542 41.624 42.059 0.179 0.000 0.893 48 L HN 0.256 8.431 8.230 0.089 0.108 0.432 49 L N -1.145 120.125 121.223 0.079 0.000 2.046 49 L HA -0.455 3.950 4.340 0.108 0.000 0.208 49 L C 1.830 178.760 176.870 0.100 0.000 1.077 49 L CA 3.929 58.823 54.840 0.090 0.000 0.747 49 L CB -0.316 41.785 42.059 0.070 0.000 0.896 49 L HN -0.435 7.741 8.230 0.052 0.086 0.432 50 N N -1.258 117.486 118.700 0.073 0.000 2.080 50 N HA -0.380 4.396 4.740 0.060 0.000 0.189 50 N C 1.991 177.568 175.510 0.111 0.000 1.036 50 N CA 4.022 57.117 53.050 0.074 0.000 0.846 50 N CB 0.319 38.832 38.487 0.043 0.000 1.015 50 N HN -0.291 8.124 8.380 0.058 0.000 0.423 51 E N 0.612 120.871 120.200 0.097 0.000 2.031 51 E HA -0.300 4.099 4.350 0.081 0.000 0.193 51 E C 2.044 178.710 176.600 0.110 0.000 0.994 51 E CA 3.505 59.962 56.400 0.094 0.000 0.800 51 E CB -0.057 29.695 29.700 0.087 0.000 0.752 51 E HN 0.219 8.632 8.360 0.087 0.000 0.447 52 C N -1.116 118.262 119.300 0.130 0.000 2.401 52 C HA -0.399 4.130 4.460 0.115 0.000 0.276 52 C C 1.905 176.959 174.990 0.107 0.000 1.233 52 C CA 4.699 63.791 59.018 0.124 0.000 1.753 52 C CB -1.258 26.560 27.740 0.130 0.000 2.029 52 C HN 0.193 8.396 8.230 0.136 0.108 0.478 53 H N -0.447 118.648 119.070 0.042 0.000 2.423 53 H HA -0.265 4.306 4.556 0.026 0.000 0.297 53 H C 1.736 177.080 175.328 0.027 0.000 1.075 53 H CA 3.449 59.515 56.048 0.030 0.000 1.342 53 H CB 0.155 29.934 29.762 0.029 0.000 1.395 53 H HN -0.459 7.962 8.280 0.242 0.004 0.530 54 K N -1.828 118.655 120.400 0.139 0.000 1.991 54 K HA -0.260 4.113 4.320 0.089 0.000 0.207 54 K C 2.394 179.008 176.600 0.024 0.000 1.045 54 K CA 2.397 58.731 56.287 0.078 0.000 0.937 54 K CB 0.194 32.742 32.500 0.080 0.000 0.720 54 K HN -0.304 7.928 8.250 0.167 0.118 0.438 55 Q N -4.543 115.275 119.800 0.029 0.000 2.187 55 Q HA -0.131 4.215 4.340 0.010 0.000 0.199 55 Q C 0.847 176.843 176.000 -0.007 0.000 0.957 55 Q CA 0.513 56.325 55.803 0.014 0.000 0.857 55 Q CB 1.255 30.011 28.738 0.029 0.000 0.929 55 Q HN -0.073 8.228 8.270 0.050 0.000 0.453 56 G N -1.010 107.779 108.800 -0.019 0.000 2.675 56 G HA2 -0.338 3.669 3.960 -0.059 0.000 0.196 56 G HA3 -0.338 3.572 3.960 -0.083 0.000 0.196 56 G C -0.133 174.759 174.900 -0.014 0.000 0.679 56 G CA 0.374 45.445 45.100 -0.049 0.000 0.886 56 G HN -0.044 8.132 8.290 0.001 0.114 0.320 57 G N 2.190 110.995 108.800 0.008 0.000 2.245 57 G HA2 -0.442 3.530 3.960 0.020 0.000 0.130 57 G HA3 -0.442 3.525 3.960 0.012 0.000 0.130 57 G C -1.135 173.796 174.900 0.051 0.000 1.040 57 G CA -0.375 44.738 45.100 0.022 0.000 0.713 57 G HN 0.233 8.531 8.290 0.013 0.000 0.488 58 L N -0.848 120.426 121.223 0.085 0.000 2.326 58 L HA 0.122 4.720 4.340 0.090 -0.204 0.278 58 L C -0.633 176.357 176.870 0.200 0.000 1.092 58 L CA -0.184 54.737 54.840 0.135 0.000 0.810 58 L CB 1.447 43.624 42.059 0.196 0.000 1.153 58 L HN -0.335 7.943 8.230 0.081 0.000 0.439 59 R N 3.545 124.140 120.500 0.157 0.000 2.893 59 R HA 0.102 4.584 4.340 0.236 0.000 0.223 59 R C 1.129 177.531 176.300 0.170 0.000 1.433 59 R CA -1.039 55.173 56.100 0.187 0.000 1.063 59 R CB 2.162 32.510 30.300 0.080 0.000 1.758 59 R HN 0.051 8.373 8.270 0.087 0.000 0.524 60 L N 1.030 122.328 121.223 0.126 0.000 2.046 60 L HA -0.244 4.007 4.340 -0.149 0.000 0.208 60 L C 1.766 178.494 176.870 -0.237 0.000 1.077 60 L CA 3.461 58.268 54.840 -0.055 0.000 0.747 60 L CB -1.589 40.510 42.059 0.067 0.000 0.896 60 L HN 0.352 8.665 8.230 0.140 0.000 0.432 61 A N -1.576 121.174 122.820 -0.116 0.000 1.903 61 A HA -0.311 3.946 4.320 -0.106 0.000 0.219 61 A C 1.987 179.469 177.584 -0.171 0.000 1.191 61 A CA 3.330 55.298 52.037 -0.116 0.000 0.638 61 A CB -1.184 17.780 19.000 -0.059 0.000 0.823 61 A HN 0.262 8.383 8.150 -0.049 0.000 0.451 62 Q N -2.910 116.785 119.800 -0.174 0.000 2.135 62 Q HA -0.307 3.963 4.340 -0.117 0.000 0.204 62 Q C 2.316 178.132 176.000 -0.308 0.000 0.981 62 Q CA 3.083 58.782 55.803 -0.173 0.000 0.856 62 Q CB -0.532 28.150 28.738 -0.094 0.000 0.902 62 Q HN 0.512 8.704 8.270 -0.130 0.000 0.425 63 A N 0.382 122.820 122.820 -0.638 0.000 1.845 63 A HA -0.289 3.660 4.320 -0.619 0.000 0.215 63 A C 2.144 179.485 177.584 -0.407 0.000 1.195 63 A CA 2.942 54.488 52.037 -0.819 0.000 0.616 63 A CB -0.888 16.966 19.000 -1.911 0.000 0.832 63 A HN -0.153 7.438 8.150 -0.734 0.119 0.443 64 R N -2.922 117.381 120.500 -0.327 0.000 2.249 64 R HA -0.340 3.892 4.340 -0.180 0.000 0.230 64 R C 1.975 178.179 176.300 -0.161 0.000 1.121 64 R CA 2.900 58.883 56.100 -0.194 0.000 0.997 64 R CB -0.146 30.069 30.300 -0.142 0.000 0.867 64 R HN -0.051 7.996 8.270 -0.371 0.000 0.465 65 A N -0.715 122.008 122.820 -0.162 0.000 1.881 65 A HA -0.014 4.249 4.320 -0.095 0.000 0.210 65 A C 2.195 179.714 177.584 -0.108 0.000 1.239 65 A CA 2.023 53.992 52.037 -0.113 0.000 0.629 65 A CB -0.390 18.553 19.000 -0.095 0.000 0.906 65 A HN -0.522 7.340 8.150 -0.200 0.168 0.460 66 L N -0.823 120.331 121.223 -0.116 0.000 1.956 66 L HA -0.232 4.081 4.340 -0.046 0.000 0.216 66 L C 1.659 178.468 176.870 -0.102 0.000 1.073 66 L CA 3.450 58.244 54.840 -0.078 0.000 0.762 66 L CB 0.661 42.683 42.059 -0.061 0.000 0.889 66 L HN 0.396 8.423 8.230 -0.141 0.118 0.433 67 I N -7.699 112.763 120.570 -0.181 0.000 2.889 67 I HA 0.241 4.219 4.170 -0.320 0.000 0.315 67 I C -1.726 174.186 176.117 -0.341 0.000 1.207 67 I CA -1.589 59.495 61.300 -0.361 0.000 1.202 67 I CB -2.091 35.576 38.000 -0.554 0.000 1.693 67 I HN -0.474 7.623 8.210 -0.188 0.000 0.538 68 K N 2.579 122.853 120.400 -0.210 0.000 2.978 68 K HA -0.090 4.242 4.320 -0.157 -0.106 0.261 68 K C 0.473 176.983 176.600 -0.150 0.000 1.181 68 K CA 0.356 56.548 56.287 -0.157 0.000 1.164 68 K CB -2.302 30.136 32.500 -0.103 0.000 1.331 68 K HN -0.338 7.751 8.250 -0.162 0.064 0.266 69 I N -5.422 115.022 120.570 -0.209 0.000 2.493 69 I HA -0.215 3.894 4.170 -0.101 0.000 0.254 69 I C -0.048 176.024 176.117 -0.075 0.000 1.160 69 I CA 1.439 62.656 61.300 -0.140 0.000 1.445 69 I CB 0.307 38.197 38.000 -0.185 0.000 1.086 69 I HN 0.632 8.596 8.210 -0.290 0.072 0.433 70 D N -3.553 116.801 120.400 -0.077 0.000 3.861 70 D HA 0.031 4.647 4.640 -0.039 0.000 0.364 70 D C -1.335 174.938 176.300 -0.046 0.000 1.563 70 D CA -0.766 53.206 54.000 -0.046 0.000 0.940 70 D CB 1.811 42.594 40.800 -0.027 0.000 1.496 70 D HN -0.846 7.433 8.370 -0.105 0.028 0.588 71 V N 0.452 120.349 119.914 -0.029 0.000 2.602 71 V HA -0.005 4.093 4.120 -0.036 0.000 0.235 71 V C 1.421 177.506 176.094 -0.015 0.000 1.087 71 V CA 2.402 64.686 62.300 -0.026 0.000 1.117 71 V CB 0.512 32.325 31.823 -0.016 0.000 0.820 71 V HN 0.112 8.290 8.190 -0.021 0.000 0.490 72 N N -0.567 118.131 118.700 -0.003 0.000 2.416 72 N HA -0.063 4.687 4.740 0.017 0.000 0.177 72 N C 1.723 177.245 175.510 0.020 0.000 1.036 72 N CA 2.019 55.076 53.050 0.012 0.000 0.901 72 N CB -0.517 37.978 38.487 0.014 0.000 0.976 72 N HN 0.026 8.403 8.380 -0.004 0.000 0.444 73 K N 0.029 120.434 120.400 0.008 0.000 2.026 73 K HA -0.289 4.049 4.320 0.030 0.000 0.208 73 K C 1.808 178.423 176.600 0.026 0.000 1.048 73 K CA 3.579 59.877 56.287 0.017 0.000 0.929 73 K CB -0.952 31.547 32.500 -0.002 0.000 0.713 73 K HN 0.237 8.451 8.250 -0.002 0.035 0.439 74 T N 0.376 114.923 114.554 -0.013 0.000 2.904 74 T HA -0.278 4.065 4.350 -0.013 0.000 0.267 74 T C 1.608 176.344 174.700 0.060 0.000 1.059 74 T CA 4.453 66.543 62.100 -0.018 0.000 1.137 74 T CB -0.425 68.379 68.868 -0.106 0.000 0.879 74 T HN -0.008 8.212 8.240 -0.033 0.000 0.467 75 R N 1.056 121.587 120.500 0.052 0.000 2.115 75 R HA -0.216 4.194 4.340 0.118 0.000 0.230 75 R C 2.275 178.665 176.300 0.150 0.000 1.111 75 R CA 3.191 59.350 56.100 0.098 0.000 0.976 75 R CB -0.269 30.065 30.300 0.057 0.000 0.870 75 R HN -0.617 7.563 8.270 0.022 0.103 0.445 76 K N -0.146 120.330 120.400 0.128 0.000 2.044 76 K HA -0.196 4.215 4.320 0.152 0.000 0.204 76 K C 2.517 179.249 176.600 0.219 0.000 1.049 76 K CA 3.227 59.603 56.287 0.148 0.000 0.945 76 K CB 0.030 32.585 32.500 0.093 0.000 0.724 76 K HN -0.329 7.962 8.250 0.095 0.016 0.440 77 I N -0.108 120.599 120.570 0.229 0.000 2.179 77 I HA -0.497 3.913 4.170 0.401 0.000 0.242 77 I C 1.798 178.110 176.117 0.324 0.000 1.088 77 I CA 4.294 65.787 61.300 0.322 0.000 1.357 77 I CB -0.003 38.158 38.000 0.269 0.000 1.051 77 I HN -0.624 7.694 8.210 0.180 0.000 0.409 78 Y N -0.524 119.851 120.300 0.125 0.000 2.133 78 Y HA -0.507 4.102 4.550 0.099 0.000 0.287 78 Y C 1.511 177.496 175.900 0.142 0.000 1.134 78 Y CA 3.668 61.832 58.100 0.107 0.000 1.133 78 Y CB 0.069 38.562 38.460 0.055 0.000 0.987 78 Y HN 0.253 8.642 8.280 0.360 0.107 0.502 79 D N -0.671 119.885 120.400 0.260 0.000 2.271 79 D HA -0.427 4.289 4.640 0.127 0.000 0.207 79 D C 2.343 178.735 176.300 0.154 0.000 0.983 79 D CA 3.336 57.436 54.000 0.168 0.000 0.878 79 D CB -0.296 40.606 40.800 0.169 0.000 0.920 79 D HN -0.053 8.383 8.370 0.304 0.116 0.479 80 F N 0.995 120.982 119.950 0.061 0.000 2.074 80 F HA -0.235 4.333 4.527 0.067 0.000 0.293 80 F C 1.261 177.095 175.800 0.056 0.000 1.116 80 F CA 3.685 61.725 58.000 0.067 0.000 1.212 80 F CB 0.386 39.448 39.000 0.103 0.000 0.998 80 F HN -0.696 7.680 8.300 0.377 0.150 0.471 81 L N -1.537 119.783 121.223 0.162 0.000 2.131 81 L HA -0.420 4.044 4.340 0.206 0.000 0.210 81 L C 2.451 179.295 176.870 -0.042 0.000 1.092 81 L CA 3.649 58.527 54.840 0.063 0.000 0.759 81 L CB -0.401 41.624 42.059 -0.057 0.000 0.903 81 L HN -0.579 7.808 8.230 0.261 0.000 0.435 82 I N -0.720 119.763 120.570 -0.145 0.000 2.110 82 I HA -0.359 3.867 4.170 -0.147 -0.144 0.236 82 I C 2.496 178.568 176.117 -0.076 0.000 1.068 82 I CA 2.261 63.483 61.300 -0.130 0.000 1.333 82 I CB -0.965 36.968 38.000 -0.111 0.000 1.054 82 I HN 0.514 8.614 8.210 -0.155 0.017 0.402 83 R N -2.194 118.263 120.500 -0.072 0.000 2.096 83 R HA -0.271 4.035 4.340 -0.057 0.000 0.235 83 R C 2.525 178.750 176.300 -0.125 0.000 1.127 83 R CA 2.095 58.146 56.100 -0.081 0.000 0.968 83 R CB -0.429 29.828 30.300 -0.072 0.000 0.861 83 R HN -0.487 7.750 8.270 -0.055 0.000 0.440 84 E N -3.482 116.608 120.200 -0.183 0.000 2.028 84 E HA -0.126 4.096 4.350 -0.214 0.000 0.191 84 E C 1.347 177.866 176.600 -0.135 0.000 0.988 84 E CA 1.318 57.607 56.400 -0.186 0.000 0.799 84 E CB 0.628 30.217 29.700 -0.185 0.000 0.755 84 E HN -0.040 8.182 8.360 -0.208 0.014 0.447 85 G N -4.538 104.207 108.800 -0.093 0.000 2.613 85 G HA2 -0.202 3.700 3.960 -0.097 0.000 0.199 85 G HA3 -0.202 3.640 3.960 -0.197 0.000 0.199 85 G C 0.171 174.980 174.900 -0.152 0.000 0.991 85 G CA -0.264 44.751 45.100 -0.142 0.000 0.756 85 G HN -0.229 8.051 8.290 -0.016 0.000 0.515 86 Y N 0.306 120.565 120.300 -0.069 0.000 2.224 86 Y HA -0.314 4.228 4.550 -0.014 0.000 0.289 86 Y C -0.005 175.872 175.900 -0.037 0.000 1.146 86 Y CA 2.897 60.977 58.100 -0.034 0.000 1.182 86 Y CB 0.456 38.907 38.460 -0.015 0.000 0.983 86 Y HN -0.681 7.713 8.280 0.190 0.000 0.524 87 I N -9.324 111.288 120.570 0.071 0.000 3.322 87 I HA 0.385 4.580 4.170 0.042 0.000 0.313 87 I C -1.340 174.752 176.117 -0.042 0.000 1.129 87 I CA -2.203 59.094 61.300 -0.005 0.000 0.963 87 I CB 2.792 40.728 38.000 -0.107 0.000 1.273 87 I HN -0.712 7.429 8.210 0.064 0.107 0.473 88 T N -1.786 112.750 114.554 -0.029 0.000 2.926 88 T HA 0.413 4.745 4.350 -0.029 0.000 0.289 88 T C -0.218 174.486 174.700 0.006 0.000 1.054 88 T CA -1.914 60.175 62.100 -0.018 0.000 1.015 88 T CB 2.708 71.572 68.868 -0.006 0.000 1.167 88 T HN -0.235 8.000 8.240 -0.008 0.000 0.526 89 K N 3.186 123.598 120.400 0.020 0.000 2.847 89 K HA 0.117 4.678 4.320 0.108 -0.176 0.213 89 K C -0.392 176.237 176.600 0.049 0.000 1.174 89 K CA -1.454 54.869 56.287 0.060 0.000 1.095 89 K CB -0.595 31.936 32.500 0.052 0.000 1.581 89 K HN 0.305 8.558 8.250 0.007 0.000 0.514 90 A N 0.000 122.847 122.820 0.045 0.000 2.254 90 A HA 0.000 4.334 4.320 0.024 0.000 0.244 90 A CA 0.000 52.054 52.037 0.029 0.000 0.836 90 A CB 0.000 19.021 19.000 0.034 0.000 0.831 90 A HN 0.000 8.181 8.150 0.051 0.000 0.486