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 2b8a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSRSNRQKEY KCGDLVFAKM KGYPHWPARI DEMPEAAVKS TANKYQVFFF DATA SEQUENCE GTHETAFLGP KDLFPYEESK EKFGKPNKRK GFSEGLWEIE NNPTVKASGY DATA SEQUENCE QSSQKKSCAE 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 M HA 0.000 4.485 4.480 0.008 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 S N 4.547 120.252 115.700 0.009 0.000 2.695 2 S HA 0.276 4.751 4.470 0.009 0.000 0.275 2 S C -0.292 174.315 174.600 0.012 0.000 1.203 2 S CA 0.007 58.213 58.200 0.010 0.000 1.061 2 S CB -0.119 63.086 63.200 0.009 0.000 1.152 2 S HN 0.197 8.512 8.310 0.009 0.000 0.495 3 R N 5.957 126.465 120.500 0.013 0.000 2.664 3 R HA 0.136 4.485 4.340 0.015 0.000 0.281 3 R C -1.093 175.217 176.300 0.017 0.000 1.383 3 R CA -0.940 55.170 56.100 0.015 0.000 1.563 3 R CB -0.614 29.696 30.300 0.016 0.000 1.131 3 R HN 0.056 8.333 8.270 0.012 0.000 0.599 4 S N 1.445 117.155 115.700 0.017 0.000 3.432 4 S HA -0.286 4.195 4.470 0.018 0.000 0.521 4 S C -1.033 173.576 174.600 0.015 0.000 0.696 4 S CA 0.206 58.417 58.200 0.018 0.000 1.382 4 S CB 0.210 63.423 63.200 0.023 0.000 0.981 4 S HN 0.271 8.590 8.310 0.016 0.000 0.813 5 N N 3.543 122.251 118.700 0.012 0.000 2.605 5 N HA -0.144 4.601 4.740 0.009 0.000 0.282 5 N C -1.011 174.504 175.510 0.007 0.000 1.206 5 N CA 0.445 53.501 53.050 0.009 0.000 1.074 5 N CB -1.101 37.390 38.487 0.007 0.000 1.434 5 N HN 0.236 8.623 8.380 0.012 0.000 0.506 6 R N 2.164 122.668 120.500 0.007 0.000 2.515 6 R HA 0.226 4.565 4.340 -0.002 0.000 0.278 6 R C -1.036 175.264 176.300 0.000 0.000 1.107 6 R CA -0.316 55.785 56.100 0.003 0.000 0.945 6 R CB 1.357 31.663 30.300 0.009 0.000 1.219 6 R HN -0.386 7.870 8.270 0.010 0.020 0.434 7 Q N 3.923 123.716 119.800 -0.012 0.000 3.021 7 Q HA 0.110 4.447 4.340 -0.004 0.000 0.234 7 Q C -0.737 175.237 176.000 -0.044 0.000 0.930 7 Q CA 0.282 56.076 55.803 -0.015 0.000 0.714 7 Q CB 0.720 29.454 28.738 -0.007 0.000 1.325 7 Q HN 0.238 8.498 8.270 -0.018 0.000 0.473 8 K N 2.244 122.604 120.400 -0.066 0.000 2.090 8 K HA 0.225 4.447 4.320 -0.163 0.000 0.250 8 K C -1.097 175.392 176.600 -0.185 0.000 1.004 8 K CA 0.022 56.214 56.287 -0.159 0.000 0.919 8 K CB 0.846 33.224 32.500 -0.204 0.000 1.045 8 K HN 0.176 8.402 8.250 -0.041 0.000 0.471 9 E N 0.853 120.850 120.200 -0.339 0.000 2.352 9 E HA 0.197 4.460 4.350 -0.143 0.000 0.280 9 E C -1.803 174.518 176.600 -0.466 0.000 0.930 9 E CA -0.402 55.841 56.400 -0.262 0.000 0.765 9 E CB 1.703 31.346 29.700 -0.096 0.000 1.219 9 E HN 0.193 8.294 8.360 -0.432 0.000 0.434 10 Y N 1.493 121.703 120.300 -0.149 0.000 2.567 10 Y HA 0.090 4.572 4.550 -0.114 0.000 0.333 10 Y C -0.408 175.421 175.900 -0.118 0.000 1.106 10 Y CA -0.842 57.154 58.100 -0.173 0.000 1.157 10 Y CB 2.302 40.576 38.460 -0.311 0.000 1.277 10 Y HN -0.153 8.109 8.280 -0.031 0.000 0.490 11 K N -0.347 120.100 120.400 0.079 0.000 2.482 11 K HA 0.289 4.642 4.320 0.055 0.000 0.257 11 K C -1.330 175.283 176.600 0.022 0.000 0.969 11 K CA -1.520 54.792 56.287 0.042 0.000 0.842 11 K CB 3.049 35.562 32.500 0.021 0.000 1.359 11 K HN 0.396 8.844 8.250 0.113 -0.129 0.441 12 C N 1.451 120.757 119.300 0.011 0.000 2.523 12 C HA -0.552 3.997 4.460 -0.031 -0.107 0.406 12 C C 1.247 176.223 174.990 -0.023 0.000 1.449 12 C CA 3.407 62.415 59.018 -0.017 0.000 1.588 12 C CB 0.034 27.762 27.740 -0.020 0.000 2.514 12 C HN 0.408 8.651 8.230 0.021 0.000 0.606 13 G N 8.080 116.857 108.800 -0.038 0.000 2.213 13 G HA2 -0.414 3.522 3.960 -0.040 0.000 0.226 13 G HA3 -0.414 3.531 3.960 -0.025 0.000 0.226 13 G C -0.821 174.067 174.900 -0.019 0.000 0.992 13 G CA -0.542 44.540 45.100 -0.031 0.000 0.632 13 G HN 0.785 8.914 8.290 -0.056 0.128 0.511 14 D N 2.320 122.717 120.400 -0.006 0.000 2.424 14 D HA 0.034 4.688 4.640 0.023 0.000 0.244 14 D C -0.462 175.832 176.300 -0.011 0.000 1.134 14 D CA 1.662 55.675 54.000 0.022 0.000 0.881 14 D CB 1.051 41.908 40.800 0.095 0.000 1.191 14 D HN -0.174 8.115 8.370 -0.006 0.077 0.445 15 L N 2.426 123.642 121.223 -0.011 0.000 2.260 15 L HA 0.187 4.568 4.340 -0.119 -0.112 0.289 15 L C -0.573 176.283 176.870 -0.022 0.000 1.057 15 L CA -0.079 54.706 54.840 -0.092 0.000 0.811 15 L CB 0.051 41.981 42.059 -0.215 0.000 1.184 15 L HN 0.161 8.402 8.230 0.018 0.000 0.429 16 V N -1.068 118.794 119.914 -0.088 0.000 3.182 16 V HA 0.811 5.182 4.120 0.103 -0.189 0.308 16 V C -2.163 173.923 176.094 -0.014 0.000 1.240 16 V CA -3.323 58.972 62.300 -0.009 0.000 1.063 16 V CB 3.843 35.596 31.823 -0.117 0.000 1.076 16 V HN 0.676 8.684 8.190 -0.135 0.100 0.446 17 F N -0.220 119.990 119.950 0.433 0.000 2.469 17 F HA 0.450 5.428 4.527 0.504 -0.149 0.332 17 F C -0.597 175.525 175.800 0.536 0.000 1.103 17 F CA -1.900 56.428 58.000 0.545 0.000 0.979 17 F CB 3.412 42.855 39.000 0.738 0.000 1.137 17 F HN 0.259 8.772 8.300 0.539 0.111 0.463 18 A N 2.827 126.073 122.820 0.711 0.000 2.303 18 A HA 0.887 5.776 4.320 0.527 -0.253 0.320 18 A C -1.597 176.272 177.584 0.475 0.000 1.192 18 A CA -2.174 50.209 52.037 0.576 0.000 0.821 18 A CB 2.182 21.527 19.000 0.576 0.000 1.188 18 A HN 0.475 9.102 8.150 0.795 0.000 0.492 19 K N 5.763 126.372 120.400 0.348 0.000 2.201 19 K HA 0.064 4.279 4.320 -0.174 0.000 0.278 19 K C -0.962 175.699 176.600 0.101 0.000 1.027 19 K CA -0.140 56.164 56.287 0.028 0.000 0.909 19 K CB 1.117 33.572 32.500 -0.076 0.000 1.062 19 K HN 0.287 8.716 8.250 0.477 0.108 0.465 20 M N 4.075 123.704 119.600 0.050 0.000 2.591 20 M HA 0.263 4.797 4.480 0.091 0.000 0.306 20 M C -0.474 175.784 176.300 -0.069 0.000 1.190 20 M CA -1.434 53.917 55.300 0.085 0.000 0.889 20 M CB 4.218 36.966 32.600 0.247 0.000 1.728 20 M HN -0.260 8.022 8.290 -0.013 0.000 0.458 21 K N 3.058 123.378 120.400 -0.134 0.000 2.412 21 K HA -0.170 4.029 4.320 -0.201 0.000 0.284 21 K C 0.848 177.070 176.600 -0.630 0.000 1.046 21 K CA 1.735 57.866 56.287 -0.260 0.000 0.999 21 K CB -0.175 32.225 32.500 -0.166 0.000 0.941 21 K HN 0.449 8.669 8.250 -0.051 0.000 0.474 22 G N 4.006 112.485 108.800 -0.536 0.000 2.176 22 G HA2 -0.363 3.381 3.960 -0.360 0.000 0.253 22 G HA3 -0.363 3.067 3.960 -0.884 0.000 0.253 22 G C -1.518 172.987 174.900 -0.657 0.000 0.979 22 G CA 0.218 44.916 45.100 -0.669 0.000 0.641 22 G HN 0.551 8.644 8.290 -0.329 0.000 0.530 23 Y N -2.330 117.952 120.300 -0.030 0.000 2.553 23 Y HA 0.400 4.964 4.550 0.023 0.000 0.347 23 Y C -2.603 173.275 175.900 -0.037 0.000 1.019 23 Y CA -3.503 54.605 58.100 0.014 0.000 1.032 23 Y CB 0.934 39.439 38.460 0.074 0.000 1.284 23 Y HN -0.692 7.261 8.280 -0.421 0.074 0.466 24 P HA 0.057 4.337 4.420 -0.234 0.000 0.278 24 P C -1.374 175.954 177.300 0.046 0.000 1.258 24 P CA -1.087 61.977 63.100 -0.060 0.000 0.811 24 P CB 1.396 33.019 31.700 -0.128 0.000 1.063 25 H N -1.048 117.910 119.070 -0.187 0.000 3.216 25 H HA -0.289 4.495 4.556 0.059 -0.193 0.283 25 H C -0.166 175.389 175.328 0.379 0.000 0.921 25 H CA 1.149 57.127 56.048 -0.118 0.000 1.419 25 H CB -1.041 28.105 29.762 -1.027 0.000 1.460 25 H HN 0.132 8.102 8.280 -0.517 0.000 0.553 26 W N 5.058 126.651 121.300 0.487 0.000 2.391 26 W HA 0.324 5.144 4.660 0.266 0.000 0.311 26 W C -2.187 174.716 176.519 0.639 0.000 1.087 26 W CA -2.951 54.653 57.345 0.432 0.000 1.209 26 W CB 2.133 31.742 29.460 0.248 0.000 1.273 26 W HN 0.043 8.661 8.180 0.731 0.000 0.482 27 P HA -0.146 4.458 4.420 0.305 0.000 0.258 27 P C -2.242 175.343 177.300 0.475 0.000 1.187 27 P CA 0.532 63.973 63.100 0.569 0.000 0.767 27 P CB -0.645 31.310 31.700 0.426 0.000 0.770 28 A N 2.331 125.262 122.820 0.184 0.000 2.552 28 A HA 1.072 5.433 4.320 -0.203 -0.163 0.288 28 A C -2.152 175.348 177.584 -0.140 0.000 1.193 28 A CA -1.677 50.323 52.037 -0.061 0.000 0.713 28 A CB 4.765 23.662 19.000 -0.173 0.000 1.305 28 A HN 0.791 8.953 8.150 0.020 0.000 0.424 29 R N -2.544 117.809 120.500 -0.246 0.000 2.774 29 R HA 0.839 5.257 4.340 -0.131 -0.156 0.272 29 R C -1.605 174.583 176.300 -0.188 0.000 1.000 29 R CA -1.746 54.255 56.100 -0.164 0.000 0.906 29 R CB 4.624 34.871 30.300 -0.088 0.000 1.227 29 R HN -0.156 7.900 8.270 -0.356 0.000 0.468 30 I N 1.130 121.612 120.570 -0.147 0.000 2.519 30 I HA 0.052 4.118 4.170 -0.173 0.000 0.287 30 I C -0.179 175.864 176.117 -0.123 0.000 1.047 30 I CA -0.594 60.622 61.300 -0.141 0.000 1.381 30 I CB -0.634 37.305 38.000 -0.103 0.000 1.417 30 I HN 0.412 8.555 8.210 -0.112 0.000 0.540 31 D N 4.763 125.082 120.400 -0.134 0.000 2.489 31 D HA 0.318 4.877 4.640 -0.135 0.000 0.231 31 D C -0.800 175.441 176.300 -0.099 0.000 1.114 31 D CA 0.816 54.730 54.000 -0.142 0.000 0.842 31 D CB 3.118 43.795 40.800 -0.205 0.000 1.133 31 D HN 0.242 8.529 8.370 -0.139 0.000 0.506 32 E N -2.672 117.487 120.200 -0.068 0.000 2.388 32 E HA 0.143 4.484 4.350 -0.016 0.000 0.280 32 E C -1.793 174.839 176.600 0.054 0.000 1.019 32 E CA -0.348 56.036 56.400 -0.026 0.000 0.806 32 E CB 2.999 32.666 29.700 -0.056 0.000 1.246 32 E HN -0.676 7.643 8.360 -0.069 0.000 0.443 33 M N 2.083 121.729 119.600 0.077 0.000 2.371 33 M HA 0.360 5.040 4.480 0.335 0.000 0.301 33 M C -1.590 174.731 176.300 0.036 0.000 1.173 33 M CA -2.568 52.821 55.300 0.149 0.000 1.020 33 M CB -0.940 31.736 32.600 0.126 0.000 1.490 33 M HN 0.182 8.498 8.290 0.042 0.000 0.485 34 P HA 0.104 4.442 4.420 -0.137 0.000 0.271 34 P C -0.318 176.957 177.300 -0.041 0.000 1.218 34 P CA -0.293 62.725 63.100 -0.135 0.000 0.780 34 P CB 0.407 31.947 31.700 -0.266 0.000 0.901 35 E N 3.430 123.615 120.200 -0.024 0.000 1.993 35 E HA -0.336 4.014 4.350 0.001 0.000 0.198 35 E C 0.275 176.868 176.600 -0.011 0.000 0.999 35 E CA 2.758 59.154 56.400 -0.007 0.000 0.850 35 E CB 0.256 29.956 29.700 0.001 0.000 0.796 35 E HN 0.484 8.830 8.360 -0.023 0.000 0.482 36 A N -4.077 118.733 122.820 -0.016 0.000 1.838 36 A HA 0.032 4.346 4.320 -0.011 0.000 0.193 36 A C -1.613 175.962 177.584 -0.015 0.000 1.607 36 A CA 0.580 52.609 52.037 -0.012 0.000 1.618 36 A CB 0.660 19.657 19.000 -0.006 0.000 1.539 36 A HN 0.139 8.278 8.150 -0.019 0.000 0.618 37 A N -0.653 122.159 122.820 -0.014 0.000 2.556 37 A HA 0.192 4.502 4.320 -0.017 0.000 0.208 37 A C -0.740 176.835 177.584 -0.015 0.000 1.156 37 A CA -0.028 52.000 52.037 -0.014 0.000 1.290 37 A CB 1.172 20.167 19.000 -0.010 0.000 1.169 37 A HN -0.144 7.999 8.150 -0.012 0.000 0.468 38 V N -2.695 117.209 119.914 -0.016 0.000 3.134 38 V HA 0.272 4.382 4.120 -0.017 0.000 0.313 38 V C -0.959 175.119 176.094 -0.026 0.000 1.069 38 V CA -2.385 59.905 62.300 -0.018 0.000 1.048 38 V CB 0.535 32.349 31.823 -0.014 0.000 1.119 38 V HN -0.506 7.675 8.190 -0.015 0.000 0.461 39 K N -0.938 119.444 120.400 -0.030 0.000 2.275 39 K HA -0.390 3.905 4.320 -0.042 0.000 0.310 39 K C -0.338 176.235 176.600 -0.046 0.000 1.588 39 K CA 1.255 57.515 56.287 -0.044 0.000 0.826 39 K CB -0.880 31.584 32.500 -0.061 0.000 0.952 39 K HN 0.299 8.533 8.250 -0.026 0.000 0.889 40 S N 1.841 117.504 115.700 -0.062 0.000 3.513 40 S HA 0.127 4.574 4.470 -0.039 0.000 0.209 40 S C -1.008 173.558 174.600 -0.057 0.000 1.446 40 S CA -0.174 57.993 58.200 -0.055 0.000 1.150 40 S CB -1.441 61.724 63.200 -0.059 0.000 1.266 40 S HN 0.288 8.550 8.310 -0.079 0.000 0.502 41 T N 0.203 114.731 114.554 -0.044 0.000 2.991 41 T HA 0.223 4.560 4.350 -0.022 0.000 0.347 41 T C -0.618 174.064 174.700 -0.030 0.000 1.122 41 T CA -1.500 60.582 62.100 -0.030 0.000 1.062 41 T CB 0.996 69.854 68.868 -0.016 0.000 1.043 41 T HN -0.669 7.467 8.240 -0.039 0.080 0.491 42 A N 7.283 130.090 122.820 -0.021 0.000 1.832 42 A HA -0.168 4.141 4.320 -0.017 0.000 0.214 42 A C -0.662 176.898 177.584 -0.041 0.000 1.200 42 A CA 2.168 54.194 52.037 -0.019 0.000 0.610 42 A CB 0.182 19.182 19.000 0.001 0.000 0.842 42 A HN 0.324 8.467 8.150 -0.011 0.000 0.444 43 N N -3.062 115.605 118.700 -0.054 0.000 2.639 43 N HA 0.122 4.741 4.740 -0.202 0.000 0.265 43 N C -2.075 173.299 175.510 -0.228 0.000 1.689 43 N CA -0.332 52.643 53.050 -0.126 0.000 0.813 43 N CB 2.029 40.516 38.487 0.001 0.000 1.353 43 N HN 0.276 8.641 8.380 -0.024 0.000 0.510 44 K N -1.103 119.126 120.400 -0.286 0.000 2.267 44 K HA 0.694 5.112 4.320 0.023 -0.084 0.236 44 K C -1.385 174.854 176.600 -0.601 0.000 1.030 44 K CA -1.576 54.602 56.287 -0.183 0.000 0.930 44 K CB 2.105 34.677 32.500 0.120 0.000 1.182 44 K HN -0.507 7.617 8.250 -0.209 0.000 0.474 45 Y N -5.624 114.681 120.300 0.009 0.000 2.597 45 Y HA 0.125 4.610 4.550 -0.109 0.000 0.340 45 Y C -1.315 174.350 175.900 -0.392 0.000 1.097 45 Y CA -1.076 56.943 58.100 -0.135 0.000 1.037 45 Y CB 3.231 41.629 38.460 -0.102 0.000 1.305 45 Y HN -0.016 8.471 8.280 0.211 -0.080 0.463 46 Q N 1.950 121.529 119.800 -0.369 0.000 2.377 46 Q HA 0.453 4.432 4.340 -0.911 -0.185 0.249 46 Q C -0.691 175.106 176.000 -0.339 0.000 1.005 46 Q CA -0.408 55.029 55.803 -0.610 0.000 0.912 46 Q CB 0.831 29.200 28.738 -0.616 0.000 1.223 46 Q HN 0.410 8.558 8.270 -0.204 0.000 0.459 47 V N -0.390 119.310 119.914 -0.356 0.000 2.612 47 V HA 0.876 5.005 4.120 -0.309 -0.194 0.301 47 V C -1.846 173.945 176.094 -0.505 0.000 1.046 47 V CA -2.610 59.445 62.300 -0.409 0.000 0.946 47 V CB 2.241 33.778 31.823 -0.476 0.000 1.003 47 V HN 0.310 8.277 8.190 -0.372 0.000 0.459 48 F N 5.174 124.729 119.950 -0.657 0.000 2.404 48 F HA 0.487 4.827 4.527 -0.530 -0.131 0.354 48 F C -1.856 173.500 175.800 -0.739 0.000 1.122 48 F CA -3.096 54.521 58.000 -0.638 0.000 1.080 48 F CB 2.966 41.638 39.000 -0.547 0.000 1.131 48 F HN 0.352 8.464 8.300 -0.313 0.000 0.471 49 F N 6.465 126.019 119.950 -0.660 0.000 2.375 49 F HA 0.224 4.769 4.527 -0.205 -0.142 0.362 49 F C -0.143 175.357 175.800 -0.500 0.000 1.129 49 F CA -1.250 56.466 58.000 -0.473 0.000 1.154 49 F CB -0.897 37.770 39.000 -0.554 0.000 1.205 49 F HN 1.003 8.700 8.300 -0.824 0.109 0.513 50 F N 1.454 121.453 119.950 0.081 0.000 2.579 50 F HA -0.173 4.433 4.527 0.130 0.000 0.311 50 F C 2.148 178.068 175.800 0.200 0.000 1.272 50 F CA 2.645 60.734 58.000 0.148 0.000 1.335 50 F CB 0.235 39.342 39.000 0.177 0.000 1.191 50 F HN -0.361 7.955 8.300 0.026 0.000 0.575 51 G N -0.490 108.544 108.800 0.390 0.000 4.236 51 G HA2 -0.490 3.539 3.960 0.116 0.000 0.222 51 G HA3 -0.490 3.836 3.960 0.278 -0.199 0.222 51 G C 0.012 174.827 174.900 -0.142 0.000 1.354 51 G CA 1.855 47.048 45.100 0.154 0.000 0.966 51 G HN 0.632 9.256 8.290 0.557 0.000 0.624 52 T N -0.459 114.049 114.554 -0.076 0.000 3.051 52 T HA -0.111 4.122 4.350 -0.195 0.000 0.255 52 T C 0.562 175.136 174.700 -0.210 0.000 1.085 52 T CA 0.612 62.599 62.100 -0.189 0.000 1.109 52 T CB 1.612 70.361 68.868 -0.199 0.000 0.921 52 T HN 0.056 8.273 8.240 0.088 0.075 0.488 53 H N -1.700 117.216 119.070 -0.256 0.000 2.903 53 H HA -0.373 3.439 4.556 -1.299 -0.035 0.285 53 H C -1.351 173.682 175.328 -0.493 0.000 1.231 53 H CA 0.858 56.581 56.048 -0.542 0.000 1.135 53 H CB -2.610 27.168 29.762 0.026 0.000 1.328 53 H HN -0.017 8.045 8.280 -0.170 0.115 0.388 54 E N -2.426 117.578 120.200 -0.327 0.000 2.250 54 E HA 0.182 4.543 4.350 0.018 0.000 0.269 54 E C -1.264 175.341 176.600 0.008 0.000 1.018 54 E CA -0.479 55.875 56.400 -0.077 0.000 0.873 54 E CB 2.379 32.029 29.700 -0.084 0.000 1.134 54 E HN -0.730 7.405 8.360 -0.347 0.017 0.403 55 T N 0.459 115.107 114.554 0.158 0.000 2.893 55 T HA 0.929 5.445 4.350 -0.040 -0.189 0.291 55 T C -1.491 173.332 174.700 0.205 0.000 1.028 55 T CA -1.944 60.234 62.100 0.130 0.000 0.995 55 T CB 1.468 70.435 68.868 0.166 0.000 1.051 55 T HN 0.044 8.375 8.240 0.152 0.000 0.470 56 A N 5.082 127.987 122.820 0.141 0.000 2.581 56 A HA 0.358 4.926 4.320 0.413 0.000 0.290 56 A C -2.870 174.814 177.584 0.168 0.000 1.119 56 A CA -0.099 52.125 52.037 0.310 0.000 0.670 56 A CB 2.709 21.989 19.000 0.466 0.000 1.280 56 A HN 0.143 8.233 8.150 -0.101 0.000 0.425 57 F N -1.805 118.205 119.950 0.100 0.000 2.411 57 F HA 1.027 5.894 4.527 0.073 -0.296 0.352 57 F C -0.053 175.814 175.800 0.112 0.000 1.123 57 F CA -1.503 56.545 58.000 0.080 0.000 1.044 57 F CB 1.431 40.456 39.000 0.043 0.000 1.135 57 F HN 0.014 8.681 8.300 0.613 0.000 0.461 58 L N 1.786 123.158 121.223 0.247 0.000 2.359 58 L HA 0.344 4.819 4.340 0.226 0.000 0.256 58 L C -1.473 175.558 176.870 0.269 0.000 1.026 58 L CA -1.883 53.097 54.840 0.234 0.000 0.828 58 L CB 4.141 46.332 42.059 0.221 0.000 1.406 58 L HN 0.048 8.388 8.230 0.183 0.000 0.413 59 G N -0.914 108.024 108.800 0.230 0.000 2.535 59 G HA2 0.255 4.618 3.960 0.357 0.000 0.303 59 G HA3 0.255 4.334 3.960 0.198 0.000 0.303 59 G C -0.841 174.202 174.900 0.237 0.000 1.237 59 G CA -1.211 44.050 45.100 0.269 0.000 0.986 59 G HN 0.118 8.523 8.290 0.193 0.000 0.494 60 P HA -0.120 4.296 4.420 -0.006 0.000 0.221 60 P C 1.210 178.517 177.300 0.012 0.000 1.150 60 P CA 1.433 64.612 63.100 0.132 0.000 0.800 60 P CB 0.123 31.964 31.700 0.235 0.000 0.787 61 K N -5.193 115.228 120.400 0.035 0.000 2.283 61 K HA -0.203 4.067 4.320 -0.084 0.000 0.202 61 K C 0.079 176.649 176.600 -0.050 0.000 1.048 61 K CA 2.216 58.490 56.287 -0.021 0.000 0.948 61 K CB -1.043 31.493 32.500 0.060 0.000 0.742 61 K HN 0.312 8.589 8.250 0.098 0.032 0.458 62 D N -3.515 116.915 120.400 0.051 0.000 2.369 62 D HA 0.169 5.061 4.640 0.420 0.000 0.211 62 D C -1.288 175.187 176.300 0.292 0.000 1.077 62 D CA -0.381 53.765 54.000 0.245 0.000 0.842 62 D CB 0.889 41.830 40.800 0.235 0.000 0.947 62 D HN -0.601 7.653 8.370 0.067 0.155 0.509 63 L N -1.162 120.010 121.223 -0.085 0.000 2.329 63 L HA 0.804 5.559 4.340 0.263 -0.257 0.279 63 L C -1.182 175.536 176.870 -0.253 0.000 1.014 63 L CA -0.687 54.099 54.840 -0.089 0.000 0.814 63 L CB 2.507 44.250 42.059 -0.527 0.000 1.257 63 L HN -0.777 7.127 8.230 -0.208 0.201 0.424 64 F N -0.868 119.230 119.950 0.248 0.000 2.629 64 F HA 0.558 5.310 4.527 0.375 0.000 0.316 64 F C -2.559 173.454 175.800 0.355 0.000 1.081 64 F CA -3.650 54.573 58.000 0.373 0.000 0.954 64 F CB 2.005 41.302 39.000 0.496 0.000 1.337 64 F HN 0.267 8.957 8.300 0.649 0.000 0.474 65 P HA 0.139 4.770 4.420 0.351 0.000 0.269 65 P C -0.567 176.925 177.300 0.320 0.000 1.252 65 P CA -0.132 63.177 63.100 0.348 0.000 0.780 65 P CB -0.777 31.062 31.700 0.232 0.000 0.829 66 Y N 8.602 128.955 120.300 0.089 0.000 2.030 66 Y HA -0.620 3.779 4.550 -0.252 0.000 0.274 66 Y C 0.982 176.943 175.900 0.103 0.000 1.153 66 Y CA 4.512 62.545 58.100 -0.111 0.000 1.115 66 Y CB 0.270 38.514 38.460 -0.360 0.000 0.969 66 Y HN -0.118 8.330 8.280 0.281 0.000 0.488 67 E N -2.182 118.057 120.200 0.065 0.000 2.130 67 E HA -0.456 3.801 4.350 -0.155 0.000 0.196 67 E C 2.149 178.706 176.600 -0.072 0.000 0.998 67 E CA 3.300 59.678 56.400 -0.035 0.000 0.806 67 E CB -1.097 28.643 29.700 0.067 0.000 0.738 67 E HN 0.204 8.717 8.360 0.255 0.000 0.459 68 E N -3.627 116.566 120.200 -0.011 0.000 2.107 68 E HA -0.170 4.150 4.350 -0.050 0.000 0.191 68 E C 1.209 177.722 176.600 -0.146 0.000 0.982 68 E CA 2.327 58.703 56.400 -0.040 0.000 0.809 68 E CB -0.014 29.699 29.700 0.022 0.000 0.756 68 E HN 0.131 8.433 8.360 0.054 0.090 0.459 69 S N -1.799 113.796 115.700 -0.175 0.000 2.568 69 S HA 0.203 4.276 4.470 -0.662 0.000 0.232 69 S C 0.464 174.766 174.600 -0.496 0.000 0.975 69 S CA 0.572 58.416 58.200 -0.594 0.000 0.949 69 S CB 0.780 63.309 63.200 -1.119 0.000 0.829 69 S HN 0.163 8.382 8.310 -0.004 0.089 0.479 70 K N 2.455 122.728 120.400 -0.211 0.000 2.044 70 K HA -0.415 3.884 4.320 -0.035 0.000 0.210 70 K C 1.772 178.253 176.600 -0.199 0.000 1.049 70 K CA 4.578 60.723 56.287 -0.236 0.000 0.927 70 K CB -0.096 32.141 32.500 -0.438 0.000 0.713 70 K HN 0.084 8.028 8.250 -0.206 0.182 0.443 71 E N -3.145 116.932 120.200 -0.205 0.000 2.204 71 E HA -0.225 4.065 4.350 -0.100 0.000 0.194 71 E C 1.337 177.833 176.600 -0.172 0.000 0.989 71 E CA 2.813 59.123 56.400 -0.150 0.000 0.824 71 E CB -0.423 29.202 29.700 -0.126 0.000 0.756 71 E HN 0.369 8.600 8.360 -0.216 0.000 0.477 72 K N -1.807 118.408 120.400 -0.308 0.000 2.067 72 K HA -0.110 4.123 4.320 -0.144 0.000 0.203 72 K C 1.803 178.367 176.600 -0.060 0.000 1.048 72 K CA 2.641 58.767 56.287 -0.270 0.000 0.954 72 K CB 0.618 32.812 32.500 -0.510 0.000 0.737 72 K HN -0.305 7.571 8.250 -0.421 0.122 0.444 73 F N -5.143 114.533 119.950 -0.457 0.000 2.746 73 F HA 0.177 4.489 4.527 -0.357 0.000 0.297 73 F C 1.261 176.892 175.800 -0.282 0.000 1.113 73 F CA -2.785 54.877 58.000 -0.563 0.000 1.367 73 F CB 0.011 38.245 39.000 -1.277 0.000 1.111 73 F HN 0.421 8.163 8.300 -0.736 0.116 0.590 74 G N 0.315 109.108 108.800 -0.011 0.000 3.101 74 G HA2 -0.035 4.145 3.960 0.366 0.000 0.272 74 G HA3 -0.035 4.127 3.960 0.149 -0.112 0.272 74 G C -1.596 173.403 174.900 0.164 0.000 0.801 74 G CA 0.010 45.224 45.100 0.189 0.000 1.978 74 G HN -0.063 8.052 8.290 -0.130 0.097 0.591 75 K N 2.930 123.456 120.400 0.209 0.000 2.542 75 K HA 0.233 4.600 4.320 0.077 0.000 0.259 75 K C -3.181 173.373 176.600 -0.077 0.000 0.932 75 K CA -2.751 53.563 56.287 0.045 0.000 0.820 75 K CB 2.292 34.755 32.500 -0.061 0.000 1.345 75 K HN -0.619 7.806 8.250 0.365 0.044 0.432 76 P HA -0.126 4.357 4.420 0.106 0.000 0.269 76 P C -1.978 175.110 177.300 -0.353 0.000 1.205 76 P CA 0.347 63.404 63.100 -0.070 0.000 0.780 76 P CB 0.224 31.913 31.700 -0.019 0.000 0.858 77 N N -0.780 117.721 118.700 -0.332 0.000 2.697 77 N HA 0.116 4.641 4.740 -0.358 0.000 0.272 77 N C 0.484 175.916 175.510 -0.130 0.000 1.381 77 N CA -0.801 52.028 53.050 -0.370 0.000 0.797 77 N CB 2.766 40.853 38.487 -0.667 0.000 1.523 77 N HN -0.012 8.285 8.380 -0.138 0.000 0.518 78 K N 0.549 120.897 120.400 -0.087 0.000 2.361 78 K HA -0.012 4.299 4.320 -0.015 0.000 0.196 78 K C 1.429 178.053 176.600 0.039 0.000 1.039 78 K CA 1.240 57.517 56.287 -0.017 0.000 1.001 78 K CB -0.039 32.452 32.500 -0.016 0.000 0.795 78 K HN 0.572 8.750 8.250 -0.120 0.000 0.495 79 R N -1.978 118.571 120.500 0.082 0.000 2.285 79 R HA -0.183 4.228 4.340 0.119 0.000 0.213 79 R C -0.382 176.030 176.300 0.186 0.000 1.068 79 R CA 0.266 56.466 56.100 0.166 0.000 1.004 79 R CB -0.242 30.251 30.300 0.321 0.000 0.873 79 R HN -0.148 8.109 8.270 0.044 0.039 0.467 80 K N -4.170 116.326 120.400 0.159 0.000 7.329 80 K HA -0.278 4.110 4.320 0.114 0.000 0.591 80 K C 0.890 177.644 176.600 0.256 0.000 2.583 80 K CA 0.675 57.053 56.287 0.150 0.000 2.016 80 K CB -1.164 31.391 32.500 0.092 0.000 2.225 80 K HN -0.879 7.372 8.250 0.109 0.065 0.215 81 G N -0.280 108.648 108.800 0.215 0.000 2.241 81 G HA2 -0.478 3.582 3.960 0.167 0.000 0.244 81 G HA3 -0.478 3.670 3.960 0.313 0.000 0.244 81 G C 0.029 175.143 174.900 0.356 0.000 0.998 81 G CA 0.193 45.456 45.100 0.272 0.000 0.621 81 G HN 0.612 8.992 8.290 0.149 0.000 0.519 82 F N 1.358 121.317 119.950 0.015 0.000 2.069 82 F HA -0.390 3.491 4.527 -1.077 0.000 0.298 82 F C 1.168 176.837 175.800 -0.219 0.000 1.113 82 F CA 3.327 60.991 58.000 -0.560 0.000 1.214 82 F CB 0.141 38.658 39.000 -0.804 0.000 0.978 82 F HN 0.075 8.452 8.300 0.294 0.099 0.474 83 S N -0.923 114.894 115.700 0.196 0.000 2.365 83 S HA -0.511 4.091 4.470 0.220 0.000 0.225 83 S C 1.664 176.336 174.600 0.120 0.000 1.039 83 S CA 3.313 61.612 58.200 0.166 0.000 1.033 83 S CB -0.843 62.439 63.200 0.137 0.000 0.887 83 S HN -0.067 8.379 8.310 0.226 0.000 0.447 84 E N 1.558 121.827 120.200 0.114 0.000 2.187 84 E HA -0.290 4.127 4.350 0.112 0.000 0.199 84 E C 2.161 178.882 176.600 0.202 0.000 1.004 84 E CA 2.801 59.278 56.400 0.128 0.000 0.813 84 E CB -0.514 29.236 29.700 0.082 0.000 0.736 84 E HN 0.418 8.846 8.360 0.113 0.000 0.468 85 G N -2.008 106.885 108.800 0.155 0.000 2.421 85 G HA2 -0.167 4.042 3.960 0.377 0.000 0.217 85 G HA3 -0.167 3.902 3.960 0.183 0.000 0.217 85 G C 1.121 176.076 174.900 0.092 0.000 1.143 85 G CA 1.681 46.908 45.100 0.212 0.000 0.784 85 G HN -0.173 8.013 8.290 0.079 0.151 0.541 86 L N 1.521 122.783 121.223 0.065 0.000 2.046 86 L HA -0.180 4.234 4.340 0.124 0.000 0.208 86 L C 2.072 178.996 176.870 0.090 0.000 1.077 86 L CA 2.942 57.846 54.840 0.107 0.000 0.747 86 L CB -0.911 41.241 42.059 0.156 0.000 0.896 86 L HN -0.020 8.089 8.230 0.036 0.143 0.432 87 W N -0.942 120.340 121.300 -0.030 0.000 2.381 87 W HA -0.443 4.200 4.660 -0.027 0.000 0.301 87 W C 1.609 178.057 176.519 -0.119 0.000 1.205 87 W CA 4.059 61.379 57.345 -0.042 0.000 1.285 87 W CB 0.158 29.616 29.460 -0.005 0.000 1.133 87 W HN -0.576 7.799 8.180 0.325 0.000 0.521 88 E N -1.377 118.918 120.200 0.158 0.000 2.031 88 E HA -0.440 3.838 4.350 -0.121 0.000 0.193 88 E C 2.777 178.859 176.600 -0.863 0.000 0.994 88 E CA 3.150 59.444 56.400 -0.176 0.000 0.800 88 E CB -0.498 29.288 29.700 0.143 0.000 0.752 88 E HN -0.715 7.854 8.360 0.348 0.000 0.447 89 I N -1.421 118.423 120.570 -1.210 0.000 2.399 89 I HA -0.353 2.658 4.170 -1.931 0.000 0.254 89 I C 1.096 176.816 176.117 -0.661 0.000 1.146 89 I CA 3.332 63.870 61.300 -1.271 0.000 1.412 89 I CB 0.318 37.807 38.000 -0.853 0.000 1.076 89 I HN 0.003 7.686 8.210 -0.878 0.000 0.432 90 E N -2.084 117.818 120.200 -0.498 0.000 2.162 90 E HA -0.122 4.066 4.350 -0.270 0.000 0.193 90 E C 1.009 177.326 176.600 -0.472 0.000 0.953 90 E CA 1.738 57.920 56.400 -0.364 0.000 0.849 90 E CB 0.543 30.098 29.700 -0.241 0.000 0.810 90 E HN -0.475 7.444 8.360 -0.500 0.141 0.470 91 N N -2.188 116.045 118.700 -0.779 0.000 2.333 91 N HA -0.092 4.277 4.740 -0.617 0.000 0.178 91 N C -0.121 175.033 175.510 -0.594 0.000 1.018 91 N CA 1.965 54.473 53.050 -0.904 0.000 0.882 91 N CB 1.353 38.630 38.487 -2.016 0.000 0.984 91 N HN 0.176 7.884 8.380 -0.917 0.122 0.434 92 N N -2.424 115.964 118.700 -0.520 0.000 2.793 92 N HA 0.433 5.064 4.740 -0.183 0.000 0.251 92 N C -2.028 173.380 175.510 -0.169 0.000 1.308 92 N CA -1.657 51.254 53.050 -0.232 0.000 0.781 92 N CB 1.685 40.134 38.487 -0.065 0.000 1.439 92 N HN 0.099 7.965 8.380 -0.642 0.129 0.562 93 P HA 0.029 4.410 4.420 -0.066 0.000 0.236 93 P C -0.323 177.142 177.300 0.275 0.000 1.177 93 P CA 1.493 64.618 63.100 0.042 0.000 0.773 93 P CB 0.597 32.266 31.700 -0.052 0.000 0.878 94 T N -4.665 109.963 114.554 0.124 0.000 3.134 94 T HA -0.041 4.336 4.350 0.045 0.000 0.260 94 T C 0.482 175.216 174.700 0.056 0.000 1.027 94 T CA -2.109 60.028 62.100 0.062 0.000 0.913 94 T CB -0.639 68.229 68.868 0.000 0.000 1.046 94 T HN -0.270 7.944 8.240 0.053 0.058 0.553 95 V N 1.916 121.934 119.914 0.174 0.000 2.901 95 V HA -0.172 3.990 4.120 0.070 0.000 0.307 95 V C -0.733 175.359 176.094 -0.004 0.000 1.084 95 V CA 1.355 63.732 62.300 0.128 0.000 1.184 95 V CB 0.561 32.537 31.823 0.255 0.000 0.941 95 V HN -0.737 7.554 8.190 0.286 0.070 0.493 96 K N 2.416 122.757 120.400 -0.099 0.000 2.672 96 K HA -0.261 3.990 4.320 -0.114 0.000 0.595 96 K C -2.044 174.373 176.600 -0.305 0.000 2.575 96 K CA 0.840 57.019 56.287 -0.181 0.000 1.990 96 K CB 0.421 32.852 32.500 -0.116 0.000 2.751 96 K HN 0.174 8.392 8.250 -0.053 0.000 0.150 97 A N 0.338 122.998 122.820 -0.265 0.000 2.535 97 A HA 0.317 4.408 4.320 -0.381 0.000 0.296 97 A C -0.499 176.955 177.584 -0.217 0.000 1.248 97 A CA -0.443 51.434 52.037 -0.266 0.000 0.686 97 A CB 1.119 20.041 19.000 -0.130 0.000 1.315 97 A HN -0.200 7.851 8.150 -0.166 0.000 0.460 98 S N -0.087 115.517 115.700 -0.159 0.000 2.387 98 S HA -0.106 4.297 4.470 -0.112 0.000 0.226 98 S C 0.743 175.320 174.600 -0.038 0.000 1.026 98 S CA 0.666 58.806 58.200 -0.100 0.000 0.972 98 S CB 0.155 63.303 63.200 -0.086 0.000 0.814 98 S HN 0.464 8.684 8.310 -0.150 0.000 0.477 99 G N 1.797 110.590 108.800 -0.010 0.000 2.525 99 G HA2 -0.119 3.874 3.960 0.055 0.000 0.685 99 G HA3 -0.119 3.856 3.960 0.024 0.000 0.685 99 G C -2.412 172.528 174.900 0.068 0.000 1.285 99 G CA -0.711 44.411 45.100 0.036 0.000 0.849 99 G HN -0.521 7.761 8.290 -0.014 0.000 0.653 100 Y N -0.055 120.235 120.300 -0.017 0.000 2.509 100 Y HA 0.219 4.759 4.550 -0.016 0.000 0.341 100 Y C -0.623 175.273 175.900 -0.007 0.000 1.038 100 Y CA -0.698 57.394 58.100 -0.014 0.000 1.089 100 Y CB 2.372 40.824 38.460 -0.014 0.000 1.241 100 Y HN -0.065 8.323 8.280 0.180 0.000 0.468 101 Q N 3.813 123.560 119.800 -0.088 0.000 2.390 101 Q HA 0.242 4.603 4.340 0.034 0.000 0.249 101 Q C -1.172 174.934 176.000 0.177 0.000 0.996 101 Q CA -0.234 55.575 55.803 0.010 0.000 0.899 101 Q CB 0.506 29.179 28.738 -0.109 0.000 1.216 101 Q HN 0.287 8.152 8.270 -0.675 0.000 0.465 102 S N 3.114 118.907 115.700 0.155 0.000 2.489 102 S HA 0.025 4.600 4.470 0.175 0.000 0.277 102 S C -0.527 174.120 174.600 0.078 0.000 1.230 102 S CA 0.177 58.455 58.200 0.130 0.000 1.053 102 S CB 0.410 63.663 63.200 0.087 0.000 0.955 102 S HN 0.301 8.681 8.310 0.116 0.000 0.488 103 S N 2.528 118.271 115.700 0.072 0.000 3.232 103 S HA -0.198 4.299 4.470 0.044 0.000 0.706 103 S C -1.129 173.493 174.600 0.036 0.000 0.765 103 S CA 1.343 59.571 58.200 0.046 0.000 1.402 103 S CB -0.437 62.782 63.200 0.033 0.000 1.062 103 S HN 0.448 8.811 8.310 0.088 0.000 0.744 104 Q N 3.334 123.153 119.800 0.032 0.000 2.511 104 Q HA 0.046 4.393 4.340 0.013 0.000 0.236 104 Q C 1.008 177.015 176.000 0.012 0.000 0.893 104 Q CA 1.033 56.846 55.803 0.017 0.000 0.947 104 Q CB 0.840 29.586 28.738 0.013 0.000 1.110 104 Q HN 0.460 8.752 8.270 0.036 0.000 0.591 105 K N -2.248 118.161 120.400 0.015 0.000 2.287 105 K HA 0.194 4.519 4.320 0.008 0.000 0.199 105 K C -0.110 176.497 176.600 0.011 0.000 1.061 105 K CA 0.605 56.898 56.287 0.011 0.000 0.976 105 K CB 1.245 33.751 32.500 0.011 0.000 0.898 105 K HN -0.259 8.003 8.250 0.020 0.000 0.492 106 K N -0.116 120.293 120.400 0.014 0.000 2.575 106 K HA 0.157 4.484 4.320 0.011 0.000 0.279 106 K C -2.055 174.554 176.600 0.015 0.000 0.969 106 K CA -0.455 55.840 56.287 0.012 0.000 0.868 106 K CB 3.471 35.977 32.500 0.010 0.000 1.457 106 K HN -0.412 7.848 8.250 0.017 0.000 0.426 107 S N -0.179 115.529 115.700 0.013 0.000 2.600 107 S HA 0.499 4.979 4.470 0.016 0.000 0.300 107 S C 0.034 174.640 174.600 0.010 0.000 1.087 107 S CA -0.972 57.236 58.200 0.013 0.000 0.965 107 S CB 1.352 64.560 63.200 0.014 0.000 1.089 107 S HN 0.311 8.627 8.310 0.011 0.000 0.496 108 C N 2.250 121.556 119.300 0.010 0.000 2.683 108 C HA 0.242 4.706 4.460 0.007 0.000 0.491 108 C C 1.244 176.237 174.990 0.007 0.000 1.342 108 C CA -0.398 58.624 59.018 0.007 0.000 2.476 108 C CB 1.483 29.226 27.740 0.006 0.000 3.150 108 C HN 0.941 9.177 8.230 0.011 0.000 0.551 109 A N 0.829 123.653 122.820 0.007 0.000 1.878 109 A HA 0.002 4.325 4.320 0.005 0.000 0.213 109 A C 0.326 177.915 177.584 0.008 0.000 1.192 109 A CA 1.239 53.280 52.037 0.007 0.000 0.619 109 A CB -0.021 18.983 19.000 0.007 0.000 0.837 109 A HN 0.247 8.402 8.150 0.008 0.000 0.446 110 E N 0.000 120.206 120.200 0.009 0.000 2.725 110 E HA 0.000 4.355 4.350 0.008 0.000 0.291 110 E CA 0.000 56.406 56.400 0.010 0.000 0.976 110 E CB 0.000 29.706 29.700 0.010 0.000 0.812 110 E HN 0.000 8.366 8.360 0.011 0.000 0.440