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 1p6s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNEVSVIKEG WLHKRGEYIK TWRPRYFLLK SDGSFIGYKE RPEAPDQTLP DATA SEQUENCE PLNNFSVAEc QLMKTERPRP NTFVIRcLQW TTVIERTFHV DSPDEREEWM DATA SEQUENCE RAIQMVANSL K 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 4.482 4.480 0.003 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 N N 1.425 120.128 118.700 0.005 0.000 2.528 2 N HA 0.029 4.772 4.740 0.006 0.000 0.266 2 N C -1.447 174.068 175.510 0.008 0.000 1.528 2 N CA 0.688 53.742 53.050 0.005 0.000 0.959 2 N CB -0.089 38.400 38.487 0.003 0.000 1.430 2 N HN 0.204 8.587 8.380 0.005 0.000 0.511 3 E N -0.336 119.870 120.200 0.010 0.000 2.989 3 E HA 0.070 4.426 4.350 0.011 0.000 0.207 3 E C -1.644 174.965 176.600 0.015 0.000 0.989 3 E CA -0.603 55.803 56.400 0.011 0.000 1.186 3 E CB -0.244 29.462 29.700 0.010 0.000 1.141 3 E HN -0.104 8.262 8.360 0.010 0.000 0.454 4 V N 2.255 122.179 119.914 0.017 0.000 2.432 4 V HA 0.039 4.173 4.120 0.024 0.000 0.271 4 V C -0.696 175.413 176.094 0.025 0.000 1.046 4 V CA -0.312 62.002 62.300 0.023 0.000 0.945 4 V CB 0.503 32.342 31.823 0.026 0.000 0.992 4 V HN -0.130 8.069 8.190 0.016 0.000 0.471 5 S N 7.208 122.924 115.700 0.026 0.000 2.758 5 S HA 0.283 4.768 4.470 0.025 0.000 0.292 5 S C -1.149 173.472 174.600 0.035 0.000 1.131 5 S CA -1.388 56.828 58.200 0.027 0.000 0.997 5 S CB 1.612 64.826 63.200 0.023 0.000 1.111 5 S HN 0.251 8.576 8.310 0.026 0.000 0.552 6 V N 2.088 122.023 119.914 0.036 0.000 2.530 6 V HA -0.280 3.969 4.120 0.054 -0.097 0.282 6 V C -0.282 175.839 176.094 0.045 0.000 1.048 6 V CA 1.627 63.955 62.300 0.046 0.000 0.997 6 V CB 0.575 32.423 31.823 0.042 0.000 0.987 6 V HN 0.435 8.643 8.190 0.031 0.000 0.477 7 I N 6.612 127.216 120.570 0.056 0.000 2.628 7 I HA -0.014 4.174 4.170 0.029 0.000 0.255 7 I C -0.283 175.856 176.117 0.037 0.000 1.119 7 I CA -0.101 61.225 61.300 0.043 0.000 1.448 7 I CB 0.328 38.358 38.000 0.049 0.000 1.133 7 I HN 0.838 8.973 8.210 0.071 0.118 0.438 8 K N -1.119 119.328 120.400 0.079 0.000 2.543 8 K HA 0.208 4.534 4.320 0.011 0.000 0.255 8 K C -2.712 174.009 176.600 0.202 0.000 0.934 8 K CA -0.448 55.880 56.287 0.070 0.000 0.810 8 K CB 3.525 36.007 32.500 -0.029 0.000 1.315 8 K HN -0.607 7.711 8.250 0.112 0.000 0.433 9 E N 2.593 122.887 120.200 0.158 0.000 2.199 9 E HA 0.746 5.300 4.350 0.100 -0.144 0.265 9 E C -1.019 175.760 176.600 0.299 0.000 0.882 9 E CA -1.110 55.382 56.400 0.154 0.000 0.759 9 E CB 2.838 32.590 29.700 0.086 0.000 1.148 9 E HN 0.263 8.676 8.360 0.089 0.000 0.412 10 G N 1.141 110.177 108.800 0.394 0.000 2.623 10 G HA2 0.506 4.768 3.960 0.503 0.000 0.290 10 G HA3 0.506 5.051 3.960 0.805 -0.102 0.290 10 G C -2.827 172.299 174.900 0.377 0.000 1.437 10 G CA 0.071 45.500 45.100 0.548 0.000 0.798 10 G HN 0.601 9.005 8.290 0.190 0.000 0.488 11 W N -0.657 120.930 121.300 0.477 0.000 2.365 11 W HA 0.482 5.604 4.660 0.448 -0.193 0.316 11 W C -0.943 175.798 176.519 0.369 0.000 1.164 11 W CA -0.098 57.500 57.345 0.420 0.000 1.204 11 W CB 1.848 31.527 29.460 0.366 0.000 1.213 11 W HN -0.259 8.494 8.180 0.829 -0.076 0.539 12 L N -1.378 120.149 121.223 0.507 0.000 2.341 12 L HA 0.351 4.949 4.340 0.429 0.000 0.267 12 L C -1.219 175.910 176.870 0.432 0.000 1.009 12 L CA -1.631 53.404 54.840 0.325 0.000 0.819 12 L CB 4.427 46.257 42.059 -0.383 0.000 1.323 12 L HN 1.045 9.508 8.230 0.581 0.116 0.425 13 H N 2.107 121.430 119.070 0.422 0.000 2.556 13 H HA 0.441 5.360 4.556 0.435 -0.102 0.310 13 H C -1.363 174.306 175.328 0.568 0.000 1.057 13 H CA -0.279 56.043 56.048 0.457 0.000 1.264 13 H CB 1.620 31.621 29.762 0.398 0.000 1.404 13 H HN 0.814 9.371 8.280 0.668 0.124 0.462 14 K N 4.629 125.332 120.400 0.505 0.000 2.324 14 K HA 0.415 5.112 4.320 0.628 0.000 0.253 14 K C -0.904 175.698 176.600 0.002 0.000 0.932 14 K CA -2.963 53.564 56.287 0.399 0.000 0.799 14 K CB 3.231 35.905 32.500 0.290 0.000 1.154 14 K HN 0.749 9.101 8.250 0.334 0.098 0.425 15 R N 6.822 126.881 120.500 -0.736 0.000 2.570 15 R HA 0.004 3.923 4.340 -1.121 -0.252 0.277 15 R C 0.438 176.460 176.300 -0.464 0.000 1.039 15 R CA 0.833 56.275 56.100 -1.097 0.000 1.065 15 R CB 0.199 29.483 30.300 -1.692 0.000 0.964 15 R HN 0.601 8.260 8.270 -1.019 0.000 0.428 16 G N 5.757 114.357 108.800 -0.332 0.000 4.836 16 G HA2 0.187 4.041 3.960 -0.178 0.000 0.222 16 G HA3 0.187 4.077 3.960 -0.118 0.000 0.222 16 G C -2.392 172.416 174.900 -0.154 0.000 1.332 16 G CA 0.329 45.320 45.100 -0.182 0.000 0.606 16 G HN 0.171 8.242 8.290 -0.365 0.000 0.357 17 E N -0.164 119.914 120.200 -0.205 0.000 2.423 17 E HA 0.162 4.444 4.350 -0.114 0.000 0.280 17 E C -0.117 176.343 176.600 -0.234 0.000 1.030 17 E CA -1.293 54.971 56.400 -0.227 0.000 0.812 17 E CB 3.334 32.823 29.700 -0.352 0.000 1.313 17 E HN -0.533 7.678 8.360 -0.248 0.000 0.456 18 Y N -0.352 119.925 120.300 -0.038 0.000 2.403 18 Y HA -0.170 4.358 4.550 -0.037 0.000 0.291 18 Y C -0.767 175.118 175.900 -0.025 0.000 1.143 18 Y CA 1.469 59.550 58.100 -0.031 0.000 1.257 18 Y CB -0.285 38.165 38.460 -0.017 0.000 0.984 18 Y HN 0.119 8.357 8.280 -0.071 0.000 0.550 19 I N -0.705 119.523 120.570 -0.571 0.000 3.944 19 I HA 0.198 4.346 4.170 -0.037 0.000 0.259 19 I C -0.227 175.770 176.117 -0.201 0.000 1.337 19 I CA -2.062 59.083 61.300 -0.257 0.000 1.104 19 I CB 2.026 39.819 38.000 -0.345 0.000 1.465 19 I HN -0.855 6.626 8.210 -1.149 0.039 0.564 20 K N 2.021 122.368 120.400 -0.089 0.000 2.518 20 K HA 0.078 4.345 4.320 -0.089 0.000 0.244 20 K C -1.438 175.191 176.600 0.049 0.000 1.232 20 K CA -0.136 56.144 56.287 -0.011 0.000 1.189 20 K CB -1.180 31.385 32.500 0.109 0.000 1.737 20 K HN 0.174 8.396 8.250 -0.047 0.000 0.333 21 T N 2.891 117.381 114.554 -0.107 0.000 2.856 21 T HA 0.325 4.830 4.350 0.258 0.000 0.283 21 T C -1.812 172.849 174.700 -0.065 0.000 1.008 21 T CA -0.618 61.508 62.100 0.045 0.000 0.997 21 T CB 2.345 71.177 68.868 -0.060 0.000 0.992 21 T HN -0.558 7.485 8.240 -0.247 0.048 0.454 22 W N 2.814 124.153 121.300 0.064 0.000 2.587 22 W HA 0.250 4.999 4.660 0.040 -0.065 0.324 22 W C -0.465 176.168 176.519 0.190 0.000 1.040 22 W CA -1.050 56.367 57.345 0.119 0.000 1.222 22 W CB 1.574 31.124 29.460 0.150 0.000 1.381 22 W HN 0.305 8.843 8.180 0.597 0.000 0.483 23 R N 2.613 123.230 120.500 0.194 0.000 2.474 23 R HA 0.554 4.918 4.340 0.040 0.000 0.295 23 R C -1.978 174.224 176.300 -0.162 0.000 0.980 23 R CA -2.728 53.390 56.100 0.029 0.000 0.934 23 R CB 0.981 31.310 30.300 0.048 0.000 1.101 23 R HN 0.953 9.211 8.270 0.130 0.090 0.469 24 P HA 0.395 4.785 4.420 -0.360 -0.186 0.276 24 P C -0.921 176.631 177.300 0.419 0.000 1.235 24 P CA -0.635 62.358 63.100 -0.179 0.000 0.772 24 P CB 0.496 32.108 31.700 -0.147 0.000 0.871 25 R N 2.040 122.896 120.500 0.593 0.000 2.628 25 R HA 0.266 4.941 4.340 0.476 -0.050 0.288 25 R C -1.177 175.209 176.300 0.142 0.000 0.980 25 R CA -1.641 54.731 56.100 0.454 0.000 0.891 25 R CB 3.953 34.478 30.300 0.374 0.000 1.188 25 R HN 0.863 9.345 8.270 0.550 0.118 0.450 26 Y N 6.055 125.835 120.300 -0.867 0.000 2.584 26 Y HA -0.037 3.498 4.550 -1.692 0.000 0.351 26 Y C -1.993 173.601 175.900 -0.510 0.000 1.030 26 Y CA -0.515 56.813 58.100 -1.287 0.000 1.332 26 Y CB 0.094 37.658 38.460 -1.493 0.000 1.148 26 Y HN 0.391 8.383 8.280 -0.481 0.000 0.528 27 F N 8.304 127.829 119.950 -0.708 0.000 2.422 27 F HA 0.662 5.206 4.527 -0.351 -0.227 0.333 27 F C -1.235 174.210 175.800 -0.591 0.000 1.095 27 F CA -1.171 56.517 58.000 -0.520 0.000 1.038 27 F CB 3.272 41.975 39.000 -0.495 0.000 1.156 27 F HN 0.966 9.025 8.300 -0.240 0.097 0.483 28 L N 1.999 123.086 121.223 -0.227 0.000 2.349 28 L HA 0.369 4.617 4.340 -0.154 0.000 0.278 28 L C -1.901 175.016 176.870 0.078 0.000 0.996 28 L CA -0.657 54.101 54.840 -0.137 0.000 0.825 28 L CB 2.252 44.205 42.059 -0.177 0.000 1.243 28 L HN 0.983 9.013 8.230 -0.153 0.108 0.412 29 L N 4.170 125.474 121.223 0.135 0.000 2.295 29 L HA 0.404 5.042 4.340 0.297 -0.120 0.285 29 L C -1.544 175.408 176.870 0.136 0.000 1.035 29 L CA -0.877 54.077 54.840 0.190 0.000 0.806 29 L CB 2.787 44.947 42.059 0.168 0.000 1.214 29 L HN 1.097 9.308 8.230 0.152 0.110 0.426 30 K N 4.449 124.929 120.400 0.133 0.000 2.245 30 K HA 0.458 4.927 4.320 0.073 -0.105 0.234 30 K C 0.742 177.391 176.600 0.082 0.000 1.021 30 K CA -1.683 54.657 56.287 0.088 0.000 0.898 30 K CB 1.983 34.527 32.500 0.074 0.000 1.163 30 K HN 0.619 8.972 8.250 0.171 0.000 0.459 31 S N -0.933 114.803 115.700 0.060 0.000 2.607 31 S HA -0.092 4.410 4.470 0.054 0.000 0.224 31 S C -0.462 174.170 174.600 0.053 0.000 0.969 31 S CA 1.313 59.544 58.200 0.052 0.000 0.927 31 S CB 0.145 63.368 63.200 0.038 0.000 0.772 31 S HN 0.366 8.708 8.310 0.052 0.000 0.533 32 D N -1.073 119.363 120.400 0.060 0.000 2.328 32 D HA -0.027 4.640 4.640 0.045 0.000 0.221 32 D C 0.126 176.468 176.300 0.071 0.000 1.072 32 D CA -0.274 53.758 54.000 0.054 0.000 0.850 32 D CB 0.062 40.890 40.800 0.045 0.000 0.922 32 D HN -0.151 8.171 8.370 0.065 0.087 0.516 33 G N -1.339 107.517 108.800 0.094 0.000 2.212 33 G HA2 -0.366 3.673 3.960 0.131 0.000 0.255 33 G HA3 -0.366 3.657 3.960 0.104 0.000 0.255 33 G C -1.283 173.718 174.900 0.167 0.000 1.062 33 G CA 0.561 45.735 45.100 0.123 0.000 0.815 33 G HN -0.549 7.721 8.290 0.093 0.076 0.497 34 S N -1.186 114.627 115.700 0.188 0.000 2.543 34 S HA 0.754 5.429 4.470 0.167 -0.105 0.271 34 S C -2.232 172.509 174.600 0.236 0.000 1.148 34 S CA -0.681 57.620 58.200 0.167 0.000 0.914 34 S CB 2.479 65.715 63.200 0.060 0.000 1.096 34 S HN -0.854 7.558 8.310 0.170 0.000 0.471 35 F N 1.378 121.347 119.950 0.031 0.000 2.556 35 F HA 1.012 5.684 4.527 -0.011 -0.151 0.314 35 F C -2.335 173.491 175.800 0.042 0.000 1.106 35 F CA -2.731 55.268 58.000 -0.003 0.000 0.911 35 F CB 2.622 41.559 39.000 -0.104 0.000 1.190 35 F HN 1.020 8.988 8.300 -0.387 0.100 0.448 36 I N 1.243 121.818 120.570 0.008 0.000 2.460 36 I HA 0.500 4.643 4.170 -0.245 -0.121 0.298 36 I C -0.497 175.312 176.117 -0.513 0.000 0.989 36 I CA -1.875 59.304 61.300 -0.201 0.000 1.173 36 I CB 3.253 41.175 38.000 -0.131 0.000 1.338 36 I HN 0.423 8.672 8.210 0.065 0.000 0.456 37 G N 4.277 112.445 108.800 -1.054 0.000 2.343 37 G HA2 0.545 3.053 3.960 -2.620 0.000 0.319 37 G HA3 0.545 2.571 3.960 -3.223 0.000 0.319 37 G C -2.467 171.820 174.900 -1.021 0.000 1.126 37 G CA -1.547 42.250 45.100 -2.172 0.000 0.889 37 G HN 0.618 8.341 8.290 -0.719 0.136 0.457 38 Y N 4.411 124.282 120.300 -0.715 0.000 2.393 38 Y HA 0.199 4.589 4.550 -0.267 0.000 0.341 38 Y C 0.038 175.824 175.900 -0.190 0.000 0.988 38 Y CA -0.555 57.352 58.100 -0.322 0.000 1.078 38 Y CB 4.440 42.790 38.460 -0.183 0.000 1.203 38 Y HN 0.914 8.692 8.280 -0.615 0.133 0.453 39 K N 2.220 122.651 120.400 0.051 0.000 2.032 39 K HA -0.395 3.998 4.320 0.121 0.000 0.209 39 K C 0.372 177.123 176.600 0.250 0.000 1.048 39 K CA 3.634 59.995 56.287 0.124 0.000 0.927 39 K CB 0.145 32.696 32.500 0.086 0.000 0.712 39 K HN 0.556 8.808 8.250 0.003 0.000 0.441 40 E N -3.543 116.798 120.200 0.236 0.000 2.573 40 E HA 0.083 4.741 4.350 0.514 0.000 0.218 40 E C -0.808 175.874 176.600 0.136 0.000 0.777 40 E CA -0.899 55.672 56.400 0.285 0.000 0.970 40 E CB 1.906 31.718 29.700 0.187 0.000 1.666 40 E HN -0.347 8.148 8.360 0.224 0.000 0.384 41 R N -1.407 119.122 120.500 0.049 0.000 3.057 41 R HA 0.307 4.480 4.340 -0.279 0.000 0.291 41 R C -1.984 174.232 176.300 -0.140 0.000 1.394 41 R CA -2.039 53.950 56.100 -0.186 0.000 1.630 41 R CB -0.305 29.831 30.300 -0.273 0.000 1.268 41 R HN 0.171 8.506 8.270 0.109 0.000 0.621 42 P HA 0.156 4.545 4.420 -0.053 0.000 0.275 42 P C -1.416 175.792 177.300 -0.154 0.000 1.228 42 P CA -0.355 62.684 63.100 -0.101 0.000 0.786 42 P CB 1.365 33.040 31.700 -0.042 0.000 0.927 43 E N -1.737 118.408 120.200 -0.091 0.000 3.601 43 E HA 0.054 4.344 4.350 -0.100 0.000 0.142 43 E C -1.412 175.162 176.600 -0.043 0.000 0.966 43 E CA 0.444 56.795 56.400 -0.081 0.000 1.527 43 E CB 0.077 29.729 29.700 -0.080 0.000 1.089 43 E HN 0.211 8.536 8.360 -0.059 0.000 0.383 44 A N 0.516 123.318 122.820 -0.030 0.000 2.409 44 A HA 0.244 4.555 4.320 -0.015 0.000 0.267 44 A C -1.242 176.335 177.584 -0.011 0.000 1.127 44 A CA -1.757 50.271 52.037 -0.015 0.000 0.795 44 A CB 0.346 19.342 19.000 -0.007 0.000 1.061 44 A HN -0.187 7.944 8.150 -0.031 0.000 0.502 45 P HA 0.004 4.420 4.420 -0.007 0.000 0.227 45 P C -0.450 176.849 177.300 -0.002 0.000 1.161 45 P CA 1.409 64.506 63.100 -0.006 0.000 0.788 45 P CB 0.297 31.994 31.700 -0.005 0.000 0.822 46 D N -1.467 118.932 120.400 -0.001 0.000 2.327 46 D HA 0.018 4.659 4.640 0.001 0.000 0.205 46 D C 0.411 176.712 176.300 0.002 0.000 0.989 46 D CA 1.164 55.165 54.000 0.001 0.000 0.873 46 D CB 0.320 41.121 40.800 0.001 0.000 0.955 46 D HN 0.382 8.716 8.370 -0.002 0.034 0.515 47 Q N -1.886 117.915 119.800 0.003 0.000 3.394 47 Q HA 0.220 4.565 4.340 0.007 0.000 0.285 47 Q C -1.417 174.589 176.000 0.010 0.000 0.866 47 Q CA -0.896 54.911 55.803 0.007 0.000 0.844 47 Q CB -0.501 28.242 28.738 0.008 0.000 1.472 47 Q HN -0.560 7.711 8.270 0.001 0.000 0.401 48 T N 2.557 117.117 114.554 0.009 0.000 2.891 48 T HA -0.286 4.182 4.350 0.003 -0.116 0.296 48 T C -0.111 174.609 174.700 0.032 0.000 1.025 48 T CA 1.134 63.242 62.100 0.013 0.000 1.149 48 T CB 0.591 69.468 68.868 0.014 0.000 1.007 48 T HN -0.192 8.052 8.240 0.007 0.000 0.528 49 L N 7.978 129.230 121.223 0.048 0.000 2.312 49 L HA 0.391 4.775 4.340 0.073 0.000 0.281 49 L C -1.287 175.686 176.870 0.173 0.000 1.070 49 L CA -2.598 52.302 54.840 0.100 0.000 0.805 49 L CB 0.390 42.520 42.059 0.119 0.000 1.174 49 L HN 0.086 8.330 8.230 0.023 0.000 0.434 50 P HA 0.240 4.711 4.420 0.086 0.000 0.274 50 P C -2.364 174.943 177.300 0.011 0.000 1.237 50 P CA -1.828 61.317 63.100 0.074 0.000 0.793 50 P CB -0.385 31.318 31.700 0.005 0.000 0.977 51 P HA 0.036 3.464 4.420 -1.652 0.000 0.276 51 P C -1.130 175.825 177.300 -0.574 0.000 1.230 51 P CA -0.346 62.361 63.100 -0.656 0.000 0.776 51 P CB 0.819 32.312 31.700 -0.345 0.000 0.888 52 L N 2.991 123.750 121.223 -0.774 0.000 2.102 52 L HA -0.028 4.133 4.340 -0.298 0.000 0.202 52 L C 0.458 177.112 176.870 -0.360 0.000 1.076 52 L CA 1.564 56.146 54.840 -0.429 0.000 0.761 52 L CB 0.886 42.715 42.059 -0.383 0.000 0.921 52 L HN 0.307 7.755 8.230 -1.303 0.000 0.444 53 N N -2.232 116.198 118.700 -0.449 0.000 2.372 53 N HA 0.082 4.684 4.740 -0.231 0.000 0.291 53 N C -1.861 173.461 175.510 -0.313 0.000 1.024 53 N CA -0.251 52.610 53.050 -0.314 0.000 0.873 53 N CB 2.418 40.740 38.487 -0.275 0.000 1.206 53 N HN -0.133 7.868 8.380 -0.630 0.000 0.486 54 N N 2.478 121.034 118.700 -0.240 0.000 2.518 54 N HA 0.127 4.729 4.740 -0.230 0.000 0.254 54 N C -1.861 173.485 175.510 -0.273 0.000 0.979 54 N CA 0.004 52.918 53.050 -0.227 0.000 0.930 54 N CB 1.674 40.054 38.487 -0.177 0.000 1.152 54 N HN 0.329 8.575 8.380 -0.224 0.000 0.505 55 F N 8.052 127.693 119.950 -0.515 0.000 2.426 55 F HA 0.294 4.554 4.527 -0.446 0.000 0.348 55 F C -2.040 173.332 175.800 -0.714 0.000 1.124 55 F CA -1.189 56.357 58.000 -0.757 0.000 1.008 55 F CB 3.566 41.652 39.000 -1.524 0.000 1.139 55 F HN 0.654 8.764 8.300 -0.317 0.000 0.452 56 S N 5.284 120.954 115.700 -0.050 0.000 2.454 56 S HA 0.514 4.999 4.470 0.025 0.000 0.306 56 S C -0.936 173.785 174.600 0.203 0.000 1.100 56 S CA -1.743 56.485 58.200 0.046 0.000 1.087 56 S CB 1.272 64.476 63.200 0.006 0.000 1.019 56 S HN 0.362 8.602 8.310 -0.117 0.000 0.480 57 V N 9.564 129.616 119.914 0.230 0.000 2.988 57 V HA 0.324 4.599 4.120 0.258 0.000 0.356 57 V C -1.518 174.670 176.094 0.157 0.000 1.380 57 V CA -1.782 60.663 62.300 0.242 0.000 1.184 57 V CB 0.120 32.122 31.823 0.299 0.000 1.204 57 V HN 0.680 8.889 8.190 0.207 0.104 0.530 58 A N 0.749 123.640 122.820 0.120 0.000 1.898 58 A HA -0.118 4.253 4.320 0.085 0.000 0.216 58 A C 0.026 177.659 177.584 0.080 0.000 1.181 58 A CA 1.978 54.067 52.037 0.087 0.000 0.620 58 A CB 0.362 19.401 19.000 0.065 0.000 0.819 58 A HN -0.394 7.762 8.150 0.114 0.062 0.442 59 E N -3.995 116.255 120.200 0.083 0.000 2.281 59 E HA 0.223 4.613 4.350 0.066 0.000 0.257 59 E C -0.756 175.899 176.600 0.092 0.000 0.971 59 E CA -1.369 55.077 56.400 0.075 0.000 0.839 59 E CB 2.079 31.816 29.700 0.062 0.000 1.238 59 E HN -0.369 8.044 8.360 0.089 0.000 0.412 60 c N -2.310 116.339 118.600 0.082 0.000 0.168 60 c HA -0.220 4.396 4.570 0.077 0.000 0.017 60 c C -1.706 172.448 174.090 0.107 0.000 0.171 60 c CA 1.252 57.635 56.329 0.091 0.000 0.499 60 c CB -0.274 42.295 42.510 0.099 0.000 3.212 60 c HN 0.475 8.747 8.230 0.069 0.000 1.118 61 Q N 0.542 120.414 119.800 0.121 0.000 2.534 61 Q HA 0.059 4.483 4.340 0.141 0.000 0.290 61 Q C -2.621 173.480 176.000 0.169 0.000 0.991 61 Q CA -0.697 55.187 55.803 0.135 0.000 0.783 61 Q CB 1.924 30.724 28.738 0.103 0.000 1.470 61 Q HN -0.053 8.287 8.270 0.118 0.000 0.406 62 L N 0.474 121.816 121.223 0.198 0.000 2.322 62 L HA 0.561 5.153 4.340 0.242 -0.107 0.269 62 L C 0.020 177.013 176.870 0.204 0.000 1.012 62 L CA -1.026 53.966 54.840 0.253 0.000 0.815 62 L CB 3.149 45.417 42.059 0.347 0.000 1.295 62 L HN 0.155 8.498 8.230 0.188 0.000 0.438 63 M N -0.281 119.407 119.600 0.147 0.000 2.395 63 M HA 0.482 4.965 4.480 0.005 0.000 0.307 63 M C -1.530 174.652 176.300 -0.197 0.000 1.091 63 M CA -0.974 54.327 55.300 0.001 0.000 0.919 63 M CB 3.120 35.721 32.600 0.002 0.000 1.662 63 M HN 1.025 9.308 8.290 0.174 0.112 0.440 64 K N 4.908 125.086 120.400 -0.370 0.000 2.276 64 K HA 0.592 4.467 4.320 -1.045 -0.182 0.283 64 K C -0.213 176.157 176.600 -0.384 0.000 1.044 64 K CA 0.120 56.014 56.287 -0.657 0.000 0.944 64 K CB 0.885 32.999 32.500 -0.643 0.000 1.012 64 K HN 0.317 8.415 8.250 -0.253 0.000 0.472 65 T N 3.466 117.791 114.554 -0.383 0.000 2.742 65 T HA 0.296 4.523 4.350 -0.204 0.000 0.282 65 T C -1.337 173.195 174.700 -0.280 0.000 1.025 65 T CA -2.706 59.242 62.100 -0.253 0.000 1.020 65 T CB 1.071 69.834 68.868 -0.176 0.000 1.317 65 T HN 0.767 8.587 8.240 -0.492 0.125 0.538 66 E N -0.126 119.944 120.200 -0.217 0.000 2.812 66 E HA 0.256 4.518 4.350 -0.293 -0.088 0.211 66 E C -1.825 174.653 176.600 -0.203 0.000 0.986 66 E CA -0.747 55.515 56.400 -0.229 0.000 1.119 66 E CB 0.358 29.957 29.700 -0.168 0.000 1.046 66 E HN 0.283 8.543 8.360 -0.166 0.000 0.474 67 R N -0.457 119.938 120.500 -0.174 0.000 2.621 67 R HA 0.373 4.688 4.340 -0.093 -0.031 0.292 67 R C -1.901 174.381 176.300 -0.029 0.000 0.969 67 R CA -2.783 53.263 56.100 -0.090 0.000 0.887 67 R CB 1.513 31.794 30.300 -0.032 0.000 1.180 67 R HN -0.992 7.171 8.270 -0.178 0.000 0.450 68 P HA -0.064 4.373 4.420 0.027 0.000 0.222 68 P C -0.602 176.638 177.300 -0.100 0.000 1.153 68 P CA 1.047 64.164 63.100 0.028 0.000 0.798 68 P CB 0.388 32.182 31.700 0.157 0.000 0.796 69 R N -2.396 117.941 120.500 -0.272 0.000 2.828 69 R HA 0.475 4.683 4.340 -0.219 0.000 0.264 69 R C -2.421 173.615 176.300 -0.440 0.000 1.022 69 R CA -3.327 52.560 56.100 -0.354 0.000 1.021 69 R CB 1.745 31.790 30.300 -0.424 0.000 1.163 69 R HN -0.296 7.728 8.270 -0.362 0.029 0.494 70 P HA -0.029 4.234 4.420 -0.262 0.000 0.272 70 P C -1.143 175.955 177.300 -0.338 0.000 1.230 70 P CA 0.148 63.080 63.100 -0.279 0.000 0.788 70 P CB 0.157 31.744 31.700 -0.187 0.000 0.949 71 N N -4.166 114.354 118.700 -0.299 0.000 2.681 71 N HA -0.365 4.207 4.740 -0.280 0.000 0.259 71 N C -1.781 173.492 175.510 -0.395 0.000 1.066 71 N CA 1.349 54.228 53.050 -0.284 0.000 0.717 71 N CB -1.251 37.136 38.487 -0.167 0.000 0.885 71 N HN 0.238 8.458 8.380 -0.266 0.000 0.547 72 T N -1.136 113.108 114.554 -0.516 0.000 2.924 72 T HA 0.538 4.550 4.350 -0.562 0.000 0.291 72 T C -1.888 172.451 174.700 -0.602 0.000 1.045 72 T CA 0.018 61.766 62.100 -0.588 0.000 1.015 72 T CB 3.525 71.967 68.868 -0.710 0.000 1.103 72 T HN -0.047 7.903 8.240 -0.484 0.000 0.496 73 F N 3.827 123.376 119.950 -0.668 0.000 2.467 73 F HA 0.319 4.781 4.527 -0.336 -0.136 0.336 73 F C -1.774 173.881 175.800 -0.240 0.000 1.123 73 F CA -0.723 56.943 58.000 -0.556 0.000 0.964 73 F CB 3.502 41.835 39.000 -1.113 0.000 1.136 73 F HN 1.097 8.933 8.300 -0.594 0.108 0.447 74 V N 4.530 124.499 119.914 0.092 0.000 2.680 74 V HA 0.671 5.084 4.120 0.236 -0.151 0.309 74 V C -2.003 174.234 176.094 0.238 0.000 1.052 74 V CA -1.489 60.916 62.300 0.175 0.000 0.908 74 V CB 3.451 35.326 31.823 0.087 0.000 1.001 74 V HN 1.082 9.174 8.190 0.017 0.109 0.431 75 I N 4.702 125.443 120.570 0.285 0.000 2.686 75 I HA 0.504 4.814 4.170 0.233 0.000 0.295 75 I C -2.728 173.504 176.117 0.191 0.000 1.114 75 I CA -1.847 59.616 61.300 0.273 0.000 1.038 75 I CB 4.118 42.372 38.000 0.423 0.000 1.238 75 I HN 0.901 9.291 8.210 0.300 0.000 0.420 76 R N 8.181 128.767 120.500 0.143 0.000 2.860 76 R HA 0.168 4.563 4.340 0.092 0.000 0.282 76 R C -1.901 174.448 176.300 0.082 0.000 1.408 76 R CA -0.676 55.482 56.100 0.098 0.000 1.636 76 R CB -0.971 29.377 30.300 0.079 0.000 1.187 76 R HN 0.366 8.723 8.270 0.145 0.000 0.611 77 c N 2.633 121.280 118.600 0.078 0.000 3.140 77 c HA 0.131 4.730 4.570 0.049 0.000 0.374 77 c C -1.756 172.351 174.090 0.028 0.000 1.055 77 c CA -0.700 55.664 56.329 0.059 0.000 1.315 77 c CB 0.357 42.917 42.510 0.083 0.000 1.732 77 c HN 0.028 8.308 8.230 0.084 0.000 0.532 78 L N 5.325 126.552 121.223 0.006 0.000 2.257 78 L HA 0.299 4.605 4.340 -0.056 0.000 0.290 78 L C -0.139 176.729 176.870 -0.004 0.000 1.044 78 L CA 0.359 55.181 54.840 -0.030 0.000 0.810 78 L CB 0.140 42.168 42.059 -0.051 0.000 1.193 78 L HN 0.093 8.330 8.230 0.012 0.000 0.425 79 Q N 5.475 125.285 119.800 0.017 0.000 2.530 79 Q HA 0.074 4.475 4.340 0.103 0.000 0.198 79 Q C -0.005 176.112 176.000 0.195 0.000 0.956 79 Q CA 0.856 56.721 55.803 0.103 0.000 0.870 79 Q CB 0.579 29.381 28.738 0.105 0.000 1.050 79 Q HN 0.433 8.697 8.270 -0.009 0.000 0.604 80 W N -0.751 120.507 121.300 -0.069 0.000 1.169 80 W HA 0.231 4.854 4.660 -0.063 0.000 0.318 80 W C -1.446 175.016 176.519 -0.095 0.000 0.906 80 W CA -0.474 56.828 57.345 -0.070 0.000 1.379 80 W CB 1.122 30.549 29.460 -0.056 0.000 1.491 80 W HN -0.268 8.002 8.180 0.150 0.000 0.459 81 T N -1.410 113.097 114.554 -0.079 0.000 2.855 81 T HA 0.381 4.701 4.350 -0.050 0.000 0.281 81 T C 0.732 175.327 174.700 -0.175 0.000 1.007 81 T CA -1.136 60.895 62.100 -0.115 0.000 1.009 81 T CB 1.929 70.683 68.868 -0.190 0.000 0.983 81 T HN -0.561 7.590 8.240 -0.149 0.000 0.455 82 T N -0.463 114.006 114.554 -0.142 0.000 2.867 82 T HA -0.144 4.096 4.350 -0.185 0.000 0.268 82 T C -0.050 174.558 174.700 -0.153 0.000 1.057 82 T CA 1.590 63.599 62.100 -0.152 0.000 1.136 82 T CB 0.306 69.108 68.868 -0.110 0.000 0.874 82 T HN 0.251 8.426 8.240 -0.107 0.000 0.466 83 V N 0.367 120.188 119.914 -0.155 0.000 2.713 83 V HA 0.193 4.239 4.120 -0.124 0.000 0.307 83 V C -1.829 174.172 176.094 -0.156 0.000 1.052 83 V CA -1.009 61.207 62.300 -0.141 0.000 0.967 83 V CB 2.402 34.147 31.823 -0.129 0.000 1.019 83 V HN -0.670 7.405 8.190 -0.164 0.016 0.459 84 I N 7.661 128.156 120.570 -0.125 0.000 2.313 84 I HA 0.074 4.160 4.170 -0.139 0.000 0.286 84 I C -0.998 175.069 176.117 -0.083 0.000 1.091 84 I CA -0.488 60.743 61.300 -0.114 0.000 1.216 84 I CB -0.744 37.203 38.000 -0.089 0.000 1.434 84 I HN 0.379 8.525 8.210 -0.106 0.000 0.487 85 E N 7.851 127.979 120.200 -0.120 0.000 2.046 85 E HA 0.155 4.538 4.350 0.055 0.000 0.279 85 E C -0.804 175.848 176.600 0.088 0.000 0.989 85 E CA -0.425 55.970 56.400 -0.008 0.000 0.798 85 E CB 0.243 29.887 29.700 -0.093 0.000 1.086 85 E HN 0.070 8.302 8.360 -0.214 0.000 0.399 86 R N 4.275 124.863 120.500 0.147 0.000 2.087 86 R HA 0.093 4.529 4.340 0.159 0.000 0.216 86 R C -0.883 175.598 176.300 0.302 0.000 1.114 86 R CA 1.553 57.764 56.100 0.185 0.000 1.002 86 R CB 1.551 31.927 30.300 0.127 0.000 0.903 86 R HN 0.022 8.365 8.270 0.122 0.000 0.445 87 T N -3.334 111.428 114.554 0.348 0.000 2.893 87 T HA 0.841 5.597 4.350 0.373 -0.182 0.293 87 T C -1.900 173.153 174.700 0.590 0.000 1.027 87 T CA -1.874 60.473 62.100 0.412 0.000 0.988 87 T CB 1.677 70.759 68.868 0.358 0.000 1.043 87 T HN -0.805 7.618 8.240 0.306 0.000 0.461 88 F N 6.029 126.251 119.950 0.454 0.000 2.588 88 F HA 0.610 5.500 4.527 0.605 0.000 0.314 88 F C -3.027 173.055 175.800 0.470 0.000 1.069 88 F CA -2.355 55.911 58.000 0.445 0.000 0.931 88 F CB 2.721 41.837 39.000 0.192 0.000 1.260 88 F HN 1.097 9.423 8.300 0.224 0.109 0.465 89 H N 0.864 120.106 119.070 0.287 0.000 2.567 89 H HA 0.413 4.817 4.556 -0.253 0.000 0.345 89 H C 0.051 175.552 175.328 0.289 0.000 1.169 89 H CA -2.060 53.987 56.048 -0.002 0.000 1.227 89 H CB 3.510 33.180 29.762 -0.154 0.000 1.607 89 H HN 0.741 9.485 8.280 0.773 0.000 0.534 90 V N -2.683 117.410 119.914 0.299 0.000 2.975 90 V HA 0.182 4.625 4.120 0.540 0.000 0.318 90 V C -1.580 174.732 176.094 0.364 0.000 1.077 90 V CA -2.507 60.057 62.300 0.441 0.000 1.000 90 V CB 1.375 33.489 31.823 0.486 0.000 1.066 90 V HN -0.434 7.813 8.190 0.095 0.000 0.452 91 D N -0.030 120.635 120.400 0.442 0.000 2.144 91 D HA -0.258 4.604 4.640 0.370 0.000 0.199 91 D C -0.044 176.368 176.300 0.188 0.000 0.984 91 D CA 2.993 57.204 54.000 0.352 0.000 0.834 91 D CB 0.787 41.838 40.800 0.418 0.000 0.955 91 D HN 0.150 9.149 8.370 0.541 -0.304 0.465 92 S N -6.076 109.731 115.700 0.179 0.000 2.656 92 S HA 0.374 4.871 4.470 0.045 0.000 0.273 92 S C -2.073 172.567 174.600 0.066 0.000 1.168 92 S CA -2.008 56.243 58.200 0.084 0.000 0.817 92 S CB 1.720 64.965 63.200 0.074 0.000 1.146 92 S HN -0.898 7.550 8.310 0.253 0.014 0.475 93 P HA 0.008 4.533 4.420 -0.010 -0.112 0.216 93 P C 0.390 177.690 177.300 -0.000 0.000 1.153 93 P CA 2.335 65.432 63.100 -0.006 0.000 0.844 93 P CB 0.046 31.727 31.700 -0.032 0.000 0.787 94 D N -2.692 117.701 120.400 -0.011 0.000 2.144 94 D HA -0.268 4.345 4.640 -0.044 0.000 0.199 94 D C 2.281 178.533 176.300 -0.081 0.000 0.984 94 D CA 3.394 57.370 54.000 -0.041 0.000 0.834 94 D CB -0.919 39.858 40.800 -0.038 0.000 0.955 94 D HN 0.281 8.647 8.370 -0.005 0.000 0.465 95 E N 0.686 120.855 120.200 -0.051 0.000 2.072 95 E HA -0.360 3.740 4.350 -0.416 0.000 0.191 95 E C 1.838 178.357 176.600 -0.135 0.000 0.985 95 E CA 2.888 59.183 56.400 -0.175 0.000 0.801 95 E CB -0.204 29.571 29.700 0.124 0.000 0.750 95 E HN -0.055 8.210 8.360 0.013 0.103 0.452 96 R N -0.834 119.784 120.500 0.198 0.000 2.103 96 R HA -0.390 4.484 4.340 0.890 0.000 0.242 96 R C 2.238 178.739 176.300 0.334 0.000 1.142 96 R CA 3.565 59.941 56.100 0.460 0.000 0.960 96 R CB -0.237 30.195 30.300 0.221 0.000 0.858 96 R HN -0.323 7.965 8.270 0.156 0.076 0.439 97 E N -1.508 118.747 120.200 0.091 0.000 2.107 97 E HA -0.219 4.193 4.350 0.104 0.000 0.191 97 E C 2.393 178.970 176.600 -0.040 0.000 0.982 97 E CA 3.060 59.486 56.400 0.043 0.000 0.809 97 E CB -0.278 29.413 29.700 -0.015 0.000 0.756 97 E HN -0.560 7.814 8.360 0.036 0.007 0.459 98 E N 0.208 120.279 120.200 -0.216 0.000 2.077 98 E HA -0.311 3.893 4.350 -0.243 0.000 0.193 98 E C 2.526 178.917 176.600 -0.348 0.000 0.989 98 E CA 3.632 59.807 56.400 -0.375 0.000 0.800 98 E CB -0.075 29.232 29.700 -0.656 0.000 0.746 98 E HN -0.418 7.707 8.360 -0.240 0.091 0.452 99 W N -0.804 120.439 121.300 -0.095 0.000 2.379 99 W HA -0.321 4.151 4.660 -0.314 0.000 0.307 99 W C 2.400 178.783 176.519 -0.227 0.000 1.200 99 W CA 1.775 58.953 57.345 -0.278 0.000 1.297 99 W CB -0.027 29.152 29.460 -0.467 0.000 1.140 99 W HN 0.047 7.940 8.180 -0.479 0.000 0.507 100 M N -1.282 118.426 119.600 0.180 0.000 2.108 100 M HA -0.473 4.114 4.480 0.177 0.000 0.261 100 M C 2.195 178.549 176.300 0.090 0.000 1.066 100 M CA 3.127 58.549 55.300 0.202 0.000 1.107 100 M CB -0.425 32.386 32.600 0.351 0.000 1.356 100 M HN -0.525 7.947 8.290 0.304 0.000 0.406 101 R N -1.202 119.325 120.500 0.045 0.000 2.081 101 R HA -0.331 4.021 4.340 0.021 0.000 0.235 101 R C 1.855 178.157 176.300 0.004 0.000 1.131 101 R CA 3.059 59.164 56.100 0.009 0.000 0.960 101 R CB -0.455 29.827 30.300 -0.030 0.000 0.856 101 R HN 0.269 8.555 8.270 0.038 0.007 0.436 102 A N -0.474 122.341 122.820 -0.008 0.000 1.902 102 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 102 A C 2.072 179.669 177.584 0.023 0.000 1.181 102 A CA 3.002 55.041 52.037 0.005 0.000 0.623 102 A CB -0.656 18.353 19.000 0.015 0.000 0.818 102 A HN -0.252 7.885 8.150 -0.023 0.000 0.443 103 I N -1.384 119.198 120.570 0.021 0.000 2.208 103 I HA -0.652 3.546 4.170 0.046 0.000 0.245 103 I C 2.073 178.220 176.117 0.049 0.000 1.097 103 I CA 4.580 65.902 61.300 0.037 0.000 1.363 103 I CB -0.309 37.708 38.000 0.029 0.000 1.051 103 I HN -0.026 8.191 8.210 0.011 0.000 0.413 104 Q N -0.502 119.325 119.800 0.046 0.000 2.079 104 Q HA -0.304 4.065 4.340 0.048 0.000 0.200 104 Q C 2.767 178.786 176.000 0.033 0.000 0.974 104 Q CA 3.177 59.005 55.803 0.042 0.000 0.840 104 Q CB -0.087 28.674 28.738 0.039 0.000 0.898 104 Q HN -0.517 7.780 8.270 0.045 0.000 0.430 105 M N -0.380 119.236 119.600 0.026 0.000 2.132 105 M HA -0.369 4.122 4.480 0.018 0.000 0.263 105 M C 2.538 178.854 176.300 0.027 0.000 1.065 105 M CA 4.168 59.480 55.300 0.021 0.000 1.122 105 M CB 0.313 32.921 32.600 0.012 0.000 1.365 105 M HN -0.076 8.228 8.290 0.023 0.000 0.411 106 V N -0.729 119.205 119.914 0.034 0.000 2.548 106 V HA -0.351 3.791 4.120 0.037 0.000 0.249 106 V C 1.638 177.758 176.094 0.044 0.000 1.055 106 V CA 2.738 65.063 62.300 0.041 0.000 1.065 106 V CB -0.913 30.942 31.823 0.054 0.000 0.681 106 V HN 0.440 8.539 8.190 0.034 0.112 0.462 107 A N 0.615 123.463 122.820 0.046 0.000 1.978 107 A HA -0.433 3.919 4.320 0.052 0.000 0.220 107 A C 1.775 179.382 177.584 0.037 0.000 1.170 107 A CA 3.625 55.690 52.037 0.047 0.000 0.636 107 A CB -0.897 18.133 19.000 0.050 0.000 0.810 107 A HN 0.468 8.448 8.150 0.047 0.198 0.448 108 N N -2.402 116.317 118.700 0.032 0.000 2.104 108 N HA -0.260 4.495 4.740 0.025 0.000 0.190 108 N C 1.834 177.359 175.510 0.024 0.000 1.024 108 N CA 2.795 55.861 53.050 0.026 0.000 0.853 108 N CB -0.171 38.329 38.487 0.022 0.000 1.008 108 N HN -0.302 8.079 8.380 0.032 0.018 0.424 109 S N -2.018 113.697 115.700 0.026 0.000 2.458 109 S HA -0.075 4.407 4.470 0.021 0.000 0.223 109 S C 1.312 175.928 174.600 0.027 0.000 1.019 109 S CA 1.512 59.727 58.200 0.024 0.000 0.937 109 S CB 0.474 63.688 63.200 0.024 0.000 0.788 109 S HN -0.569 7.758 8.310 0.028 0.000 0.511 110 L N 0.563 121.805 121.223 0.033 0.000 2.017 110 L HA -0.212 4.149 4.340 0.035 0.000 0.208 110 L C -0.105 176.784 176.870 0.032 0.000 1.073 110 L CA 2.257 57.118 54.840 0.036 0.000 0.745 110 L CB 0.623 42.711 42.059 0.047 0.000 0.894 110 L HN 0.042 8.109 8.230 0.036 0.185 0.432 111 K N 0.000 120.419 120.400 0.032 0.000 2.780 111 K HA 0.000 4.337 4.320 0.028 0.000 0.191 111 K CA 0.000 56.304 56.287 0.028 0.000 0.838 111 K CB 0.000 32.514 32.500 0.022 0.000 1.064 111 K HN 0.000 8.165 8.250 0.033 0.105 0.543