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 2fo8_1_A DATA FIRST_RESID 3 DATA SEQUENCE HKVTKAHNGA TLTVAVGELV EIQLPSNPTT GFAWYFEGGT KESPNESMFT DATA SEQUENCE VENKYFPPDS KLLGAGGTEH FHVTVKAAGT HAVNLTYMRP WTGPSHDSER DATA SEQUENCE FTVYLKAN 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 3 H HA 0.000 4.531 4.556 -0.042 0.000 0.296 3 H C 0.000 175.271 175.328 -0.096 0.000 0.993 3 H CA 0.000 56.015 56.048 -0.055 0.000 1.023 3 H CB 0.000 29.731 29.762 -0.052 0.000 1.292 4 K N 3.662 123.608 120.400 -0.756 0.000 2.468 4 K HA 0.482 4.572 4.320 -0.631 -0.150 0.252 4 K C -2.515 173.638 176.600 -0.745 0.000 0.932 4 K CA -1.564 54.337 56.287 -0.642 0.000 0.794 4 K CB 3.519 35.858 32.500 -0.268 0.000 1.241 4 K HN 0.237 8.206 8.250 -0.468 0.000 0.428 5 V N 2.836 122.376 119.914 -0.623 0.000 2.881 5 V HA 0.372 3.992 4.120 -0.834 0.000 0.316 5 V C -0.758 175.221 176.094 -0.193 0.000 1.070 5 V CA -2.161 59.835 62.300 -0.506 0.000 0.976 5 V CB 4.092 35.667 31.823 -0.413 0.000 1.038 5 V HN 0.300 8.061 8.190 -0.534 0.109 0.446 6 T N 0.188 114.803 114.554 0.102 0.000 2.762 6 T HA 0.671 5.136 4.350 -0.261 -0.271 0.301 6 T C 0.203 174.858 174.700 -0.074 0.000 1.299 6 T CA -2.280 59.780 62.100 -0.067 0.000 1.005 6 T CB 2.707 71.568 68.868 -0.012 0.000 1.377 6 T HN 0.020 8.563 8.240 0.505 0.000 0.504 7 K N 0.397 120.691 120.400 -0.177 0.000 2.127 7 K HA -0.382 3.781 4.320 -0.260 0.000 0.208 7 K C 2.419 179.016 176.600 -0.004 0.000 1.047 7 K CA 3.204 59.406 56.287 -0.142 0.000 0.927 7 K CB -1.066 31.371 32.500 -0.105 0.000 0.716 7 K HN 0.393 8.526 8.250 -0.196 0.000 0.450 8 A N -2.214 120.584 122.820 -0.036 0.000 1.933 8 A HA -0.131 4.175 4.320 -0.024 0.000 0.218 8 A C 2.097 179.667 177.584 -0.023 0.000 1.175 8 A CA 2.707 54.707 52.037 -0.062 0.000 0.628 8 A CB -0.985 17.920 19.000 -0.159 0.000 0.814 8 A HN 0.304 8.400 8.150 -0.067 0.014 0.444 9 H N -2.123 116.989 119.070 0.071 0.000 2.567 9 H HA -0.216 4.376 4.556 0.059 0.000 0.276 9 H C 1.750 177.139 175.328 0.101 0.000 1.016 9 H CA 2.091 58.209 56.048 0.117 0.000 1.186 9 H CB -0.754 29.117 29.762 0.182 0.000 1.351 9 H HN -0.004 8.201 8.280 0.078 0.123 0.605 10 N N -0.000 118.855 118.700 0.259 0.000 2.417 10 N HA -0.285 4.490 4.740 -0.041 -0.060 0.187 10 N C 0.210 175.642 175.510 -0.131 0.000 1.027 10 N CA 2.399 55.497 53.050 0.080 0.000 0.891 10 N CB 0.319 38.916 38.487 0.184 0.000 0.956 10 N HN -0.266 8.045 8.380 0.245 0.217 0.442 11 G N -2.432 106.342 108.800 -0.042 0.000 4.729 11 G HA2 0.123 4.041 3.960 -0.070 0.000 0.258 11 G HA3 0.123 4.084 3.960 0.002 0.000 0.258 11 G C -2.337 172.578 174.900 0.025 0.000 1.188 11 G CA -0.256 44.828 45.100 -0.027 0.000 0.866 11 G HN -0.652 7.581 8.290 0.021 0.069 0.562 12 A N 1.098 123.941 122.820 0.037 0.000 2.330 12 A HA 0.478 4.859 4.320 0.103 0.000 0.329 12 A C -1.635 176.049 177.584 0.167 0.000 1.135 12 A CA -1.511 50.602 52.037 0.127 0.000 0.817 12 A CB 2.285 21.459 19.000 0.290 0.000 1.269 12 A HN -0.481 7.635 8.150 -0.056 0.000 0.469 13 T N 2.245 116.891 114.554 0.154 0.000 2.965 13 T HA 0.776 5.478 4.350 0.215 -0.223 0.306 13 T C -1.334 173.417 174.700 0.086 0.000 0.991 13 T CA -0.097 62.091 62.100 0.146 0.000 1.001 13 T CB 1.100 70.021 68.868 0.089 0.000 0.984 13 T HN 0.122 8.437 8.240 0.125 0.000 0.446 14 L N 7.033 128.292 121.223 0.060 0.000 2.568 14 L HA 0.525 4.877 4.340 0.020 0.000 0.257 14 L C -2.080 174.759 176.870 -0.052 0.000 1.024 14 L CA -0.961 53.885 54.840 0.011 0.000 0.854 14 L CB 4.138 46.214 42.059 0.029 0.000 1.460 14 L HN 1.041 9.204 8.230 0.072 0.111 0.409 15 T N 3.466 117.980 114.554 -0.068 0.000 2.902 15 T HA 0.699 4.998 4.350 -0.085 0.000 0.283 15 T C -1.378 173.223 174.700 -0.164 0.000 1.009 15 T CA -0.357 61.688 62.100 -0.090 0.000 1.051 15 T CB 0.887 69.727 68.868 -0.046 0.000 0.999 15 T HN -0.143 8.071 8.240 -0.042 0.000 0.474 16 V N 0.965 120.771 119.914 -0.180 0.000 3.001 16 V HA 0.405 4.406 4.120 -0.198 0.000 0.314 16 V C -2.468 173.587 176.094 -0.065 0.000 1.099 16 V CA -3.311 58.867 62.300 -0.204 0.000 0.989 16 V CB 3.038 34.629 31.823 -0.388 0.000 1.040 16 V HN 0.159 8.273 8.190 -0.127 0.000 0.434 17 A N 2.726 125.537 122.820 -0.015 0.000 2.312 17 A HA 0.331 4.651 4.320 -0.001 0.000 0.326 17 A C -1.138 176.469 177.584 0.038 0.000 1.172 17 A CA -0.885 51.159 52.037 0.011 0.000 0.821 17 A CB 1.216 20.226 19.000 0.017 0.000 1.166 17 A HN 0.027 8.177 8.150 0.001 0.000 0.493 18 V N -2.133 117.798 119.914 0.030 0.000 3.229 18 V HA 0.296 4.459 4.120 0.071 0.000 0.310 18 V C -0.096 176.020 176.094 0.036 0.000 1.206 18 V CA -2.238 60.090 62.300 0.045 0.000 1.051 18 V CB 1.961 33.805 31.823 0.035 0.000 1.183 18 V HN 0.096 8.294 8.190 0.013 0.000 0.466 19 G N 0.173 109.006 108.800 0.055 0.000 3.131 19 G HA2 -0.182 3.807 3.960 0.048 0.000 0.198 19 G HA3 -0.182 3.806 3.960 0.046 0.000 0.198 19 G C 0.089 175.060 174.900 0.118 0.000 1.435 19 G CA 0.119 45.258 45.100 0.066 0.000 1.016 19 G HN 0.522 8.859 8.290 0.078 0.000 0.499 20 E N 0.617 120.869 120.200 0.087 0.000 2.005 20 E HA -0.146 4.257 4.350 0.087 0.000 0.191 20 E C -0.744 175.911 176.600 0.093 0.000 0.987 20 E CA 1.172 57.620 56.400 0.080 0.000 0.814 20 E CB 0.366 30.093 29.700 0.045 0.000 0.772 20 E HN 0.149 8.548 8.360 0.066 0.000 0.453 21 L N -3.761 117.502 121.223 0.068 0.000 2.643 21 L HA 0.193 4.598 4.340 0.109 0.000 0.256 21 L C -2.543 174.348 176.870 0.035 0.000 0.931 21 L CA 0.343 55.215 54.840 0.053 0.000 0.895 21 L CB 2.891 44.938 42.059 -0.019 0.000 1.430 21 L HN -0.813 7.451 8.230 0.057 0.000 0.419 22 V N 5.993 125.950 119.914 0.072 0.000 2.293 22 V HA 0.352 4.662 4.120 0.058 -0.156 0.275 22 V C -1.894 174.198 176.094 -0.003 0.000 1.021 22 V CA -1.065 61.286 62.300 0.086 0.000 0.815 22 V CB 1.475 33.423 31.823 0.209 0.000 1.025 22 V HN 0.314 8.573 8.190 0.116 0.000 0.448 23 E N 7.171 127.249 120.200 -0.204 0.000 2.222 23 E HA 0.664 5.053 4.350 -0.077 -0.085 0.267 23 E C -1.448 175.001 176.600 -0.251 0.000 0.963 23 E CA -2.506 53.745 56.400 -0.249 0.000 0.837 23 E CB 3.765 33.084 29.700 -0.635 0.000 1.183 23 E HN 1.049 9.128 8.360 -0.286 0.110 0.403 24 I N 1.014 121.535 120.570 -0.082 0.000 2.493 24 I HA 0.250 4.229 4.170 -0.317 0.000 0.279 24 I C -2.307 173.706 176.117 -0.173 0.000 1.045 24 I CA -1.459 59.723 61.300 -0.197 0.000 1.106 24 I CB 0.417 38.308 38.000 -0.181 0.000 1.216 24 I HN 0.946 9.115 8.210 0.115 0.110 0.459 25 Q N 7.553 127.170 119.800 -0.305 0.000 2.312 25 Q HA 0.367 4.590 4.340 -0.195 0.000 0.263 25 Q C -2.407 173.241 176.000 -0.587 0.000 0.995 25 Q CA -1.737 53.842 55.803 -0.374 0.000 0.853 25 Q CB 3.912 32.358 28.738 -0.487 0.000 1.300 25 Q HN 0.761 8.689 8.270 -0.344 0.135 0.448 26 L N 4.357 125.214 121.223 -0.609 0.000 2.334 26 L HA 0.599 4.466 4.340 -0.787 0.000 0.273 26 L C -1.305 175.298 176.870 -0.445 0.000 1.013 26 L CA -3.630 50.755 54.840 -0.758 0.000 0.816 26 L CB 0.436 41.679 42.059 -1.359 0.000 1.278 26 L HN 0.790 8.646 8.230 -0.431 0.115 0.431 27 P HA 0.387 4.916 4.420 -0.102 -0.170 0.257 27 P C 0.723 178.043 177.300 0.033 0.000 1.325 27 P CA -0.333 62.701 63.100 -0.110 0.000 0.850 27 P CB 0.499 32.154 31.700 -0.076 0.000 1.324 28 S N -1.211 114.536 115.700 0.079 0.000 2.557 28 S HA -0.520 4.416 4.470 0.527 -0.149 0.240 28 S C -0.633 174.178 174.600 0.352 0.000 1.210 28 S CA 2.707 61.085 58.200 0.297 0.000 2.526 28 S CB -0.764 62.572 63.200 0.226 0.000 1.373 28 S HN 0.440 8.560 8.310 -0.129 0.112 0.497 29 N N -1.046 117.814 118.700 0.266 0.000 2.699 29 N HA -0.272 4.587 4.740 0.198 0.000 0.257 29 N C -2.422 173.287 175.510 0.331 0.000 1.077 29 N CA 0.394 53.611 53.050 0.279 0.000 0.702 29 N CB -2.106 36.583 38.487 0.335 0.000 0.886 29 N HN 0.175 8.589 8.380 0.191 0.081 0.549 30 P HA -0.090 4.493 4.420 0.273 0.000 0.256 30 P C -0.343 177.037 177.300 0.134 0.000 1.173 30 P CA 1.063 64.289 63.100 0.211 0.000 0.768 30 P CB -0.055 31.727 31.700 0.137 0.000 0.758 31 T N 2.674 117.269 114.554 0.068 0.000 3.356 31 T HA -0.025 4.328 4.350 0.004 0.000 0.220 31 T C 0.046 174.632 174.700 -0.190 0.000 0.963 31 T CA 1.110 63.164 62.100 -0.077 0.000 1.540 31 T CB 1.047 69.795 68.868 -0.199 0.000 1.320 31 T HN -0.115 8.187 8.240 0.105 0.000 0.448 32 T N 0.804 115.090 114.554 -0.447 0.000 4.048 32 T HA 0.233 4.444 4.350 -0.231 0.000 0.321 32 T C -0.944 173.425 174.700 -0.552 0.000 0.890 32 T CA 0.094 61.934 62.100 -0.433 0.000 0.950 32 T CB 0.213 68.838 68.868 -0.405 0.000 1.150 32 T HN -0.016 7.826 8.240 -0.665 0.000 0.557 33 G N 0.469 108.948 108.800 -0.535 0.000 3.345 33 G HA2 -0.153 3.850 3.960 0.071 0.000 0.199 33 G HA3 -0.153 3.588 3.960 -0.366 0.000 0.199 33 G C -0.937 173.737 174.900 -0.376 0.000 1.057 33 G CA 0.555 45.465 45.100 -0.316 0.000 0.865 33 G HN -0.665 7.354 8.290 -0.452 0.000 0.449 34 F N 3.339 123.104 119.950 -0.309 0.000 2.563 34 F HA -0.245 4.208 4.527 -0.388 -0.158 0.363 34 F C -1.700 174.040 175.800 -0.100 0.000 1.123 34 F CA -0.770 56.978 58.000 -0.421 0.000 1.307 34 F CB -0.532 37.940 39.000 -0.879 0.000 1.115 34 F HN -0.757 6.514 8.300 -1.715 0.000 0.592 35 A N 0.027 123.017 122.820 0.284 0.000 2.515 35 A HA 0.398 5.005 4.320 0.478 0.000 0.296 35 A C -2.244 175.452 177.584 0.186 0.000 1.094 35 A CA -1.369 50.850 52.037 0.303 0.000 0.718 35 A CB 3.518 22.590 19.000 0.121 0.000 1.307 35 A HN 0.968 9.126 8.150 0.214 0.120 0.408 36 W N 0.537 121.781 121.300 -0.095 0.000 2.388 36 W HA -0.120 4.660 4.660 -0.015 -0.130 0.308 36 W C -0.604 175.803 176.519 -0.186 0.000 1.263 36 W CA 0.728 57.979 57.345 -0.157 0.000 1.286 36 W CB 0.084 29.374 29.460 -0.283 0.000 1.294 36 W HN -0.092 8.515 8.180 0.022 -0.413 0.493 37 Y N 1.227 121.690 120.300 0.271 0.000 2.693 37 Y HA 0.267 5.323 4.550 0.843 0.000 0.331 37 Y C -0.424 175.474 175.900 -0.004 0.000 1.092 37 Y CA -1.476 56.812 58.100 0.314 0.000 1.131 37 Y CB 3.088 41.671 38.460 0.205 0.000 1.318 37 Y HN 0.512 9.010 8.280 0.363 0.000 0.510 38 F N 1.449 121.467 119.950 0.114 0.000 2.009 38 F HA -0.289 4.129 4.527 -0.180 0.000 0.293 38 F C 1.452 177.302 175.800 0.083 0.000 1.156 38 F CA 4.469 62.456 58.000 -0.021 0.000 1.168 38 F CB 1.058 40.090 39.000 0.053 0.000 0.981 38 F HN 0.635 9.336 8.300 0.669 0.000 0.475 39 E N -5.100 115.319 120.200 0.366 0.000 2.511 39 E HA 0.212 4.666 4.350 0.174 0.000 0.209 39 E C 0.190 176.863 176.600 0.122 0.000 0.986 39 E CA -0.501 56.018 56.400 0.198 0.000 0.974 39 E CB 2.475 32.260 29.700 0.141 0.000 1.030 39 E HN -0.650 7.962 8.360 0.421 0.000 0.490 40 G N -0.272 108.616 108.800 0.146 0.000 3.353 40 G HA2 -0.075 3.802 3.960 -0.138 0.000 0.682 40 G HA3 -0.075 3.833 3.960 -0.086 0.000 0.682 40 G C -0.607 174.132 174.900 -0.268 0.000 1.192 40 G CA -0.062 44.982 45.100 -0.093 0.000 1.111 40 G HN -0.763 7.655 8.290 0.288 0.046 0.493 41 G N 1.058 109.435 108.800 -0.705 0.000 2.304 41 G HA2 -0.340 3.266 3.960 -0.591 0.000 0.252 41 G HA3 -0.340 3.459 3.960 -0.268 0.000 0.252 41 G C -1.075 173.808 174.900 -0.029 0.000 1.014 41 G CA 0.379 45.233 45.100 -0.410 0.000 0.619 41 G HN 0.199 7.518 8.290 -1.619 0.000 0.525 42 T N 2.997 117.604 114.554 0.089 0.000 2.876 42 T HA 0.253 4.706 4.350 0.171 0.000 0.289 42 T C -1.975 172.915 174.700 0.316 0.000 1.014 42 T CA -0.584 61.618 62.100 0.170 0.000 0.986 42 T CB 1.675 70.593 68.868 0.083 0.000 1.021 42 T HN -0.399 7.752 8.240 0.063 0.126 0.458 43 K N 4.573 125.161 120.400 0.313 0.000 2.482 43 K HA 0.309 4.855 4.320 0.377 0.000 0.251 43 K C -2.083 174.536 176.600 0.031 0.000 0.936 43 K CA -1.756 54.764 56.287 0.388 0.000 0.791 43 K CB 2.191 35.221 32.500 0.884 0.000 1.213 43 K HN 0.159 8.551 8.250 0.237 0.000 0.428 44 E N 2.626 122.550 120.200 -0.459 0.000 2.288 44 E HA 0.206 4.585 4.350 -0.120 -0.101 0.268 44 E C -1.394 175.000 176.600 -0.343 0.000 0.885 44 E CA -1.637 54.553 56.400 -0.351 0.000 0.767 44 E CB 2.856 32.349 29.700 -0.345 0.000 1.220 44 E HN 0.031 7.652 8.360 -1.232 0.000 0.427 45 S N 0.902 116.550 115.700 -0.087 0.000 2.472 45 S HA 0.497 4.980 4.470 0.022 0.000 0.303 45 S C -1.961 172.569 174.600 -0.116 0.000 1.099 45 S CA -3.058 55.133 58.200 -0.015 0.000 1.077 45 S CB 0.416 63.694 63.200 0.130 0.000 1.031 45 S HN 0.686 9.386 8.310 -0.046 -0.418 0.487 46 P HA 0.070 4.401 4.420 -0.147 0.000 0.276 46 P C -1.077 176.167 177.300 -0.094 0.000 1.230 46 P CA 0.199 63.181 63.100 -0.198 0.000 0.776 46 P CB 0.342 31.854 31.700 -0.313 0.000 0.888 47 N N -0.786 117.884 118.700 -0.051 0.000 2.776 47 N HA -0.299 4.432 4.740 -0.015 0.000 0.249 47 N C -0.802 174.721 175.510 0.023 0.000 1.111 47 N CA 1.118 54.158 53.050 -0.016 0.000 0.711 47 N CB -0.875 37.599 38.487 -0.022 0.000 1.065 47 N HN 0.362 8.707 8.380 -0.057 0.000 0.556 48 E N -3.115 117.100 120.200 0.026 0.000 2.216 48 E HA 0.258 4.816 4.350 0.115 -0.139 0.279 48 E C -1.072 175.562 176.600 0.057 0.000 0.997 48 E CA -0.668 55.772 56.400 0.066 0.000 0.817 48 E CB 1.188 30.922 29.700 0.056 0.000 1.096 48 E HN -0.610 7.749 8.360 -0.003 0.000 0.393 49 S N 6.391 122.143 115.700 0.085 0.000 6.009 49 S HA -0.013 4.486 4.470 0.048 0.000 0.104 49 S C 0.138 174.792 174.600 0.090 0.000 1.171 49 S CA 1.350 59.590 58.200 0.067 0.000 1.364 49 S CB 0.721 63.951 63.200 0.051 0.000 1.747 49 S HN 0.775 9.239 8.310 0.127 -0.078 0.498 50 M N -0.157 119.533 119.600 0.150 0.000 2.394 50 M HA 0.134 4.690 4.480 0.128 0.000 0.266 50 M C 0.077 176.554 176.300 0.296 0.000 1.098 50 M CA 2.184 57.613 55.300 0.216 0.000 1.149 50 M CB 0.733 33.496 32.600 0.272 0.000 1.369 50 M HN -0.002 8.378 8.290 0.151 0.000 0.450 51 F N -1.051 118.912 119.950 0.021 0.000 2.575 51 F HA 0.772 5.318 4.527 0.032 0.000 0.330 51 F C -1.627 174.195 175.800 0.036 0.000 1.056 51 F CA -1.120 56.898 58.000 0.031 0.000 0.964 51 F CB 3.799 42.820 39.000 0.035 0.000 1.258 51 F HN -0.848 7.680 8.300 0.380 0.000 0.484 52 T N -0.705 113.940 114.554 0.152 0.000 2.733 52 T HA 0.348 4.773 4.350 0.126 0.000 0.312 52 T C -2.142 172.633 174.700 0.126 0.000 1.590 52 T CA -0.801 61.365 62.100 0.111 0.000 1.005 52 T CB 2.252 71.153 68.868 0.054 0.000 1.528 52 T HN 0.198 8.515 8.240 0.128 0.000 0.496 53 V N 2.435 122.434 119.914 0.141 0.000 2.472 53 V HA 0.597 5.019 4.120 0.212 -0.175 0.290 53 V C -1.417 174.760 176.094 0.139 0.000 1.037 53 V CA -2.917 59.499 62.300 0.194 0.000 0.908 53 V CB 2.264 34.262 31.823 0.291 0.000 0.985 53 V HN 0.092 8.355 8.190 0.122 0.000 0.454 54 E N 7.751 128.022 120.200 0.118 0.000 2.191 54 E HA 0.283 4.633 4.350 0.000 0.000 0.274 54 E C -1.817 174.737 176.600 -0.076 0.000 0.948 54 E CA -1.588 54.818 56.400 0.010 0.000 0.802 54 E CB 2.245 31.927 29.700 -0.030 0.000 1.137 54 E HN 1.050 9.406 8.360 0.168 0.105 0.397 55 N N 1.748 120.320 118.700 -0.214 0.000 2.314 55 N HA 0.362 4.868 4.740 -0.585 -0.117 0.294 55 N C -0.880 174.186 175.510 -0.741 0.000 1.029 55 N CA -1.387 51.361 53.050 -0.503 0.000 0.845 55 N CB 2.367 40.603 38.487 -0.418 0.000 1.321 55 N HN 0.265 8.543 8.380 -0.170 0.000 0.481 56 K N 1.595 121.450 120.400 -0.909 0.000 2.656 56 K HA 0.415 3.943 4.320 -1.320 0.000 0.253 56 K C -1.953 174.068 176.600 -0.964 0.000 1.002 56 K CA -0.468 55.194 56.287 -1.043 0.000 0.880 56 K CB 1.809 33.908 32.500 -0.668 0.000 1.232 56 K HN 0.622 8.379 8.250 -0.822 0.000 0.456 57 Y N -0.615 119.224 120.300 -0.768 0.000 2.350 57 Y HA 0.488 4.999 4.550 -0.289 -0.135 0.338 57 Y C -1.149 174.339 175.900 -0.687 0.000 0.961 57 Y CA -2.987 54.794 58.100 -0.532 0.000 1.100 57 Y CB 2.080 40.305 38.460 -0.392 0.000 1.179 57 Y HN 0.098 7.176 8.280 -2.003 0.000 0.454 58 F N 2.516 122.530 119.950 0.106 0.000 2.513 58 F HA 0.459 5.032 4.527 0.076 0.000 0.358 58 F C -2.566 173.297 175.800 0.105 0.000 1.118 58 F CA -3.069 54.975 58.000 0.074 0.000 1.037 58 F CB 2.303 41.310 39.000 0.012 0.000 1.276 58 F HN 0.846 9.120 8.300 0.200 0.146 0.446 59 P HA 0.501 5.035 4.420 0.190 0.000 0.284 59 P C -2.442 174.957 177.300 0.166 0.000 1.432 59 P CA -1.482 61.734 63.100 0.192 0.000 0.929 59 P CB -0.199 31.602 31.700 0.167 0.000 1.158 60 P HA 0.005 4.485 4.420 0.101 0.000 0.225 60 P C -1.124 176.226 177.300 0.083 0.000 1.156 60 P CA 1.024 64.186 63.100 0.104 0.000 0.787 60 P CB 0.717 32.469 31.700 0.086 0.000 0.802 61 D N -5.996 114.457 120.400 0.088 0.000 2.812 61 D HA 0.105 4.781 4.640 0.059 0.000 0.318 61 D C -1.952 174.393 176.300 0.074 0.000 1.234 61 D CA -0.946 53.096 54.000 0.070 0.000 0.989 61 D CB 2.578 43.416 40.800 0.062 0.000 1.442 61 D HN -0.908 7.473 8.370 0.106 0.053 0.537 62 S N -2.971 112.762 115.700 0.055 0.000 2.760 62 S HA 0.183 4.687 4.470 0.056 0.000 0.263 62 S C -1.431 173.181 174.600 0.020 0.000 1.007 62 S CA 0.751 58.976 58.200 0.042 0.000 1.358 62 S CB 1.348 64.568 63.200 0.032 0.000 1.228 62 S HN -0.003 8.334 8.310 0.046 0.000 0.684 63 K N -1.683 118.733 120.400 0.027 0.000 2.562 63 K HA 0.380 4.704 4.320 0.007 0.000 0.218 63 K C -1.051 175.567 176.600 0.030 0.000 1.374 63 K CA 0.238 56.535 56.287 0.018 0.000 0.996 63 K CB 1.646 34.153 32.500 0.011 0.000 1.127 63 K HN 0.196 8.916 8.250 0.036 -0.448 0.603 64 L N -0.741 120.506 121.223 0.041 0.000 3.485 64 L HA 0.110 4.478 4.340 0.046 0.000 0.175 64 L C -2.866 174.041 176.870 0.062 0.000 1.195 64 L CA 0.569 55.437 54.840 0.046 0.000 0.874 64 L CB 2.731 44.812 42.059 0.037 0.000 1.680 64 L HN -0.073 8.549 8.230 0.045 -0.365 0.599 65 L N -4.071 117.187 121.223 0.059 0.000 4.338 65 L HA 0.157 4.546 4.340 0.082 0.000 0.261 65 L C -1.238 175.666 176.870 0.055 0.000 1.038 65 L CA 0.704 55.584 54.840 0.067 0.000 1.142 65 L CB 2.163 44.261 42.059 0.064 0.000 1.928 65 L HN -0.603 7.751 8.230 0.050 -0.094 0.545 66 G N 4.133 112.970 108.800 0.061 0.000 3.455 66 G HA2 -0.070 3.915 3.960 0.041 0.000 0.250 66 G HA3 -0.070 3.924 3.960 0.056 0.000 0.250 66 G C -0.109 174.816 174.900 0.041 0.000 1.071 66 G CA -0.245 44.885 45.100 0.050 0.000 1.812 66 G HN 0.509 8.845 8.290 0.076 0.000 0.643 67 A N 1.823 124.664 122.820 0.036 0.000 1.260 67 A HA -0.326 4.009 4.320 0.025 0.000 0.276 67 A C -0.302 177.300 177.584 0.031 0.000 1.132 67 A CA 2.021 54.075 52.037 0.027 0.000 1.094 67 A CB -1.511 17.500 19.000 0.018 0.000 1.471 67 A HN 0.108 8.190 8.150 0.037 0.091 0.723 68 G N 1.750 110.570 108.800 0.034 0.000 4.373 68 G HA2 0.214 4.193 3.960 0.031 0.000 0.337 68 G HA3 0.214 4.192 3.960 0.030 0.000 0.337 68 G C -1.281 173.659 174.900 0.068 0.000 1.442 68 G CA -1.154 43.969 45.100 0.038 0.000 1.150 68 G HN -0.032 8.228 8.290 0.032 0.049 0.517 69 G N 1.166 110.013 108.800 0.078 0.000 2.305 69 G HA2 -0.074 3.969 3.960 0.139 0.000 0.243 69 G HA3 -0.074 4.088 3.960 0.114 -0.134 0.243 69 G C -1.540 173.426 174.900 0.111 0.000 1.288 69 G CA 0.571 45.739 45.100 0.113 0.000 0.901 69 G HN -0.181 8.149 8.290 0.067 0.000 0.516 70 T N 1.565 116.232 114.554 0.189 0.000 3.262 70 T HA 0.446 4.999 4.350 0.047 -0.175 0.336 70 T C -1.117 173.816 174.700 0.388 0.000 0.911 70 T CA -0.717 61.532 62.100 0.248 0.000 1.154 70 T CB 1.340 70.468 68.868 0.433 0.000 1.007 70 T HN 0.531 8.908 8.240 0.228 0.000 0.488 71 E N 6.335 126.669 120.200 0.222 0.000 2.101 71 E HA 0.363 4.953 4.350 0.228 -0.103 0.260 71 E C -1.169 175.537 176.600 0.178 0.000 0.897 71 E CA -0.816 55.718 56.400 0.224 0.000 0.744 71 E CB 1.166 30.987 29.700 0.202 0.000 1.140 71 E HN 0.718 9.007 8.360 0.055 0.104 0.419 72 H N 3.687 122.678 119.070 -0.132 0.000 2.616 72 H HA 0.472 5.092 4.556 -0.027 -0.081 0.353 72 H C -1.211 173.971 175.328 -0.244 0.000 1.170 72 H CA -2.579 53.401 56.048 -0.113 0.000 1.212 72 H CB 3.742 33.423 29.762 -0.135 0.000 1.653 72 H HN 1.240 9.475 8.280 0.124 0.119 0.537 73 F N -0.677 119.331 119.950 0.096 0.000 2.577 73 F HA 0.353 5.064 4.527 0.118 -0.113 0.344 73 F C -1.346 174.622 175.800 0.280 0.000 1.145 73 F CA -0.869 57.211 58.000 0.132 0.000 0.996 73 F CB 1.990 41.028 39.000 0.063 0.000 1.248 73 F HN 1.161 9.566 8.300 0.380 0.123 0.447 74 H N 4.826 123.989 119.070 0.155 0.000 2.623 74 H HA 0.359 4.982 4.556 0.111 0.000 0.299 74 H C -1.969 173.459 175.328 0.167 0.000 1.052 74 H CA -1.600 54.521 56.048 0.121 0.000 1.231 74 H CB 1.945 31.737 29.762 0.049 0.000 1.389 74 H HN 1.226 9.538 8.280 0.226 0.104 0.469 75 V N 5.613 125.704 119.914 0.296 0.000 2.350 75 V HA 0.318 4.603 4.120 0.275 0.000 0.276 75 V C -2.120 174.120 176.094 0.243 0.000 1.028 75 V CA -2.568 59.910 62.300 0.296 0.000 0.860 75 V CB 1.665 33.733 31.823 0.408 0.000 0.990 75 V HN 0.252 8.591 8.190 0.248 0.000 0.453 76 T N 11.476 126.170 114.554 0.234 0.000 2.781 76 T HA 0.238 4.743 4.350 0.259 0.000 0.305 76 T C -2.354 172.631 174.700 0.475 0.000 1.001 76 T CA 0.218 62.491 62.100 0.288 0.000 0.950 76 T CB 0.016 68.995 68.868 0.185 0.000 0.955 76 T HN 0.438 8.703 8.240 0.211 0.102 0.471 77 V N 4.846 124.986 119.914 0.378 0.000 3.012 77 V HA 0.186 4.500 4.120 0.324 0.000 0.307 77 V C -2.992 173.057 176.094 -0.076 0.000 1.166 77 V CA -2.040 60.382 62.300 0.205 0.000 0.974 77 V CB 3.408 35.318 31.823 0.145 0.000 1.040 77 V HN -0.067 8.290 8.190 0.278 0.000 0.428 78 K N 6.502 126.673 120.400 -0.381 0.000 2.616 78 K HA 0.286 4.518 4.320 -0.146 0.000 0.241 78 K C -2.433 174.037 176.600 -0.217 0.000 0.961 78 K CA -1.245 54.867 56.287 -0.291 0.000 0.942 78 K CB -0.341 31.932 32.500 -0.378 0.000 1.153 78 K HN 0.365 8.256 8.250 -0.599 0.000 0.452 79 A N 3.313 126.067 122.820 -0.109 0.000 2.530 79 A HA 0.056 4.326 4.320 -0.082 0.000 0.297 79 A C -1.740 175.821 177.584 -0.039 0.000 1.059 79 A CA -0.154 51.838 52.037 -0.075 0.000 0.782 79 A CB 1.990 20.951 19.000 -0.066 0.000 1.301 79 A HN -0.374 7.731 8.150 -0.074 0.000 0.394 80 A N 4.494 127.294 122.820 -0.033 0.000 2.512 80 A HA -0.109 4.382 4.320 -0.015 -0.181 0.278 80 A C -0.286 177.291 177.584 -0.010 0.000 1.128 80 A CA 0.655 52.680 52.037 -0.019 0.000 0.818 80 A CB -0.907 18.082 19.000 -0.019 0.000 1.044 80 A HN 0.448 8.574 8.150 -0.040 0.000 0.526 81 G N 3.157 111.958 108.800 0.001 0.000 2.623 81 G HA2 0.241 4.204 3.960 0.006 0.000 0.290 81 G HA3 0.241 4.201 3.960 0.001 0.000 0.290 81 G C -3.028 171.892 174.900 0.033 0.000 1.437 81 G CA -0.057 45.048 45.100 0.009 0.000 0.798 81 G HN 0.011 8.391 8.290 0.005 -0.088 0.488 82 T N 0.626 115.208 114.554 0.046 0.000 2.767 82 T HA 0.041 4.443 4.350 0.087 0.000 0.284 82 T C -1.509 173.277 174.700 0.143 0.000 0.973 82 T CA -0.605 61.547 62.100 0.086 0.000 0.996 82 T CB 1.363 70.276 68.868 0.075 0.000 0.927 82 T HN 0.047 8.306 8.240 0.032 0.000 0.456 83 H N 8.698 127.813 119.070 0.075 0.000 2.641 83 H HA 0.194 4.813 4.556 0.105 0.000 0.295 83 H C -2.431 172.965 175.328 0.113 0.000 1.070 83 H CA -2.209 53.900 56.048 0.101 0.000 1.257 83 H CB 1.480 31.306 29.762 0.107 0.000 1.393 83 H HN 1.027 9.338 8.280 0.229 0.107 0.464 84 A N 7.890 130.960 122.820 0.417 0.000 2.280 84 A HA 0.483 5.009 4.320 0.110 -0.140 0.320 84 A C -1.268 176.448 177.584 0.220 0.000 1.366 84 A CA -1.635 50.541 52.037 0.231 0.000 0.938 84 A CB 1.110 20.266 19.000 0.260 0.000 1.157 84 A HN 0.407 8.764 8.150 0.345 0.000 0.536 85 V N 5.298 125.205 119.914 -0.012 0.000 2.304 85 V HA 0.142 4.465 4.120 0.338 0.000 0.269 85 V C -1.423 174.530 176.094 -0.236 0.000 1.036 85 V CA -0.908 61.400 62.300 0.013 0.000 0.840 85 V CB 0.239 32.035 31.823 -0.045 0.000 1.036 85 V HN 0.867 8.930 8.190 -0.211 0.000 0.466 86 N N 8.371 127.013 118.700 -0.097 0.000 2.546 86 N HA 0.598 5.478 4.740 -0.272 -0.303 0.238 86 N C -1.243 174.191 175.510 -0.127 0.000 0.984 86 N CA -1.003 51.971 53.050 -0.128 0.000 0.935 86 N CB 1.658 40.136 38.487 -0.014 0.000 1.122 86 N HN 0.111 8.593 8.380 0.170 0.000 0.510 87 L N 4.787 125.986 121.223 -0.040 0.000 2.282 87 L HA 0.342 4.673 4.340 -0.345 -0.198 0.288 87 L C -0.662 176.365 176.870 0.262 0.000 1.033 87 L CA -0.897 53.882 54.840 -0.103 0.000 0.807 87 L CB 1.633 43.507 42.059 -0.309 0.000 1.209 87 L HN 0.650 8.863 8.230 0.161 0.114 0.423 88 T N 6.838 121.507 114.554 0.190 0.000 2.749 88 T HA 0.268 4.813 4.350 0.157 -0.100 0.287 88 T C -1.219 173.556 174.700 0.124 0.000 0.970 88 T CA -0.283 61.911 62.100 0.157 0.000 0.980 88 T CB 0.820 69.744 68.868 0.093 0.000 0.924 88 T HN 0.950 9.067 8.240 0.129 0.200 0.456 89 Y N 10.590 130.702 120.300 -0.314 0.000 2.691 89 Y HA 0.267 4.649 4.550 -0.603 -0.194 0.338 89 Y C -2.410 173.218 175.900 -0.453 0.000 1.148 89 Y CA -2.304 55.386 58.100 -0.684 0.000 1.430 89 Y CB -1.231 36.332 38.460 -1.495 0.000 1.303 89 Y HN 0.883 9.001 8.280 -0.061 0.126 0.499 90 M N 2.325 121.881 119.600 -0.074 0.000 2.691 90 M HA 0.425 4.628 4.480 -0.462 0.000 0.293 90 M C -0.847 175.436 176.300 -0.028 0.000 1.259 90 M CA -1.754 53.438 55.300 -0.180 0.000 0.827 90 M CB 4.625 37.114 32.600 -0.184 0.000 1.753 90 M HN 0.253 8.605 8.290 0.104 0.000 0.465 91 R N 2.176 122.629 120.500 -0.079 0.000 2.446 91 R HA 0.129 4.314 4.340 -0.627 -0.221 0.325 91 R C -0.265 175.615 176.300 -0.699 0.000 0.997 91 R CA -0.756 54.949 56.100 -0.659 0.000 1.010 91 R CB -1.043 28.618 30.300 -1.066 0.000 0.946 91 R HN 0.761 9.057 8.270 0.043 0.000 0.422 92 P HA -0.205 4.102 4.420 -0.188 0.000 0.218 92 P C -0.710 176.547 177.300 -0.071 0.000 1.146 92 P CA 1.761 64.782 63.100 -0.131 0.000 0.813 92 P CB 0.054 31.835 31.700 0.136 0.000 0.778 93 W N -8.513 112.780 121.300 -0.011 0.000 3.290 93 W HA 0.181 4.821 4.660 -0.034 0.000 0.287 93 W C -0.092 176.420 176.519 -0.011 0.000 1.288 93 W CA -0.497 56.837 57.345 -0.018 0.000 1.725 93 W CB 0.154 29.609 29.460 -0.008 0.000 1.103 93 W HN -0.580 7.263 8.180 -0.491 0.041 0.670 94 T N -0.128 114.228 114.554 -0.330 0.000 3.870 94 T HA 0.013 4.310 4.350 -0.088 0.000 0.278 94 T C -0.785 173.771 174.700 -0.240 0.000 0.880 94 T CA 1.332 63.309 62.100 -0.204 0.000 1.182 94 T CB 0.631 69.432 68.868 -0.112 0.000 1.010 94 T HN 0.002 7.721 8.240 -0.554 0.189 0.424 95 G N 3.148 111.743 108.800 -0.342 0.000 3.115 95 G HA2 -0.223 3.670 3.960 -0.235 0.000 0.291 95 G HA3 -0.223 3.599 3.960 -0.231 0.000 0.291 95 G C -2.736 172.041 174.900 -0.206 0.000 1.012 95 G CA -0.547 44.401 45.100 -0.254 0.000 0.929 95 G HN -0.317 7.660 8.290 -0.523 0.000 0.413 96 P HA 0.018 4.358 4.420 -0.132 0.000 0.260 96 P C 0.907 178.064 177.300 -0.239 0.000 1.172 96 P CA 0.217 63.198 63.100 -0.198 0.000 0.760 96 P CB 0.587 32.161 31.700 -0.211 0.000 0.773 97 S N 3.857 119.477 115.700 -0.133 0.000 2.420 97 S HA -0.386 4.037 4.470 -0.079 0.000 0.237 97 S C 0.122 174.702 174.600 -0.034 0.000 1.023 97 S CA 2.828 60.991 58.200 -0.061 0.000 0.991 97 S CB 0.134 63.346 63.200 0.019 0.000 0.792 97 S HN 0.601 8.856 8.310 -0.092 0.000 0.488 98 H N -6.758 112.238 119.070 -0.123 0.000 2.916 98 H HA 0.273 4.755 4.556 -0.123 0.000 0.262 98 H C -1.275 173.951 175.328 -0.169 0.000 1.178 98 H CA -1.072 54.903 56.048 -0.123 0.000 1.090 98 H CB -0.692 29.024 29.762 -0.077 0.000 1.657 98 H HN -0.415 7.655 8.280 -0.299 0.030 0.601 99 D N -0.010 120.082 120.400 -0.513 0.000 2.433 99 D HA 0.117 4.522 4.640 -0.393 0.000 0.211 99 D C -0.478 175.313 176.300 -0.849 0.000 1.114 99 D CA -0.062 53.611 54.000 -0.545 0.000 0.837 99 D CB 0.973 41.502 40.800 -0.452 0.000 0.984 99 D HN -0.337 7.614 8.370 -0.484 0.128 0.505 100 S N 0.468 115.715 115.700 -0.754 0.000 2.508 100 S HA 0.144 3.811 4.470 -1.450 -0.067 0.284 100 S C -0.957 173.352 174.600 -0.485 0.000 1.192 100 S CA 0.698 58.383 58.200 -0.858 0.000 1.070 100 S CB 1.501 64.346 63.200 -0.592 0.000 1.004 100 S HN -0.750 7.188 8.310 -0.520 0.060 0.493 101 E N 4.161 124.084 120.200 -0.463 0.000 2.359 101 E HA 0.062 4.334 4.350 -0.129 0.000 0.255 101 E C -1.728 174.833 176.600 -0.066 0.000 1.191 101 E CA -1.282 55.007 56.400 -0.185 0.000 0.952 101 E CB 2.160 31.812 29.700 -0.080 0.000 1.152 101 E HN -0.121 7.830 8.360 -0.683 0.000 0.496 102 R N -0.935 119.643 120.500 0.130 0.000 2.629 102 R HA 0.527 5.276 4.340 0.393 -0.173 0.266 102 R C -1.257 175.309 176.300 0.442 0.000 1.051 102 R CA -0.719 55.553 56.100 0.287 0.000 0.895 102 R CB 3.323 33.693 30.300 0.117 0.000 1.246 102 R HN 0.110 8.477 8.270 0.161 0.000 0.459 103 F N 5.929 126.093 119.950 0.358 0.000 2.432 103 F HA 0.372 4.929 4.527 0.050 0.000 0.329 103 F C -2.332 173.396 175.800 -0.119 0.000 1.076 103 F CA -1.027 56.986 58.000 0.023 0.000 1.018 103 F CB 3.743 42.520 39.000 -0.373 0.000 1.201 103 F HN 1.086 9.678 8.300 0.704 0.130 0.489 104 T N 8.058 121.760 114.554 -1.419 0.000 3.348 104 T HA 0.440 4.316 4.350 -1.199 -0.246 0.328 104 T C -2.072 171.857 174.700 -1.285 0.000 0.913 104 T CA -0.361 60.990 62.100 -1.249 0.000 1.043 104 T CB 2.014 70.477 68.868 -0.675 0.000 1.021 104 T HN -0.428 6.928 8.240 -1.306 0.101 0.461 105 V N 6.259 125.400 119.914 -1.287 0.000 2.472 105 V HA 0.401 4.461 4.120 -0.409 -0.185 0.290 105 V C -2.618 173.211 176.094 -0.441 0.000 1.037 105 V CA -2.602 59.369 62.300 -0.548 0.000 0.908 105 V CB 3.042 34.799 31.823 -0.109 0.000 0.985 105 V HN 0.328 7.585 8.190 -1.556 0.000 0.454 106 Y N 7.148 127.393 120.300 -0.092 0.000 2.504 106 Y HA 0.200 4.736 4.550 -0.024 0.000 0.339 106 Y C -1.148 174.731 175.900 -0.035 0.000 0.974 106 Y CA -1.089 56.985 58.100 -0.043 0.000 1.232 106 Y CB -0.258 38.181 38.460 -0.034 0.000 1.108 106 Y HN 0.651 8.811 8.280 -0.003 0.118 0.509 107 L N -1.570 119.708 121.223 0.092 0.000 2.354 107 L HA 1.154 5.705 4.340 -0.033 -0.231 0.264 107 L C -1.402 175.488 176.870 0.034 0.000 1.008 107 L CA -2.333 52.498 54.840 -0.015 0.000 0.819 107 L CB 4.336 46.299 42.059 -0.160 0.000 1.339 107 L HN 0.755 9.050 8.230 0.108 0.000 0.420 108 K N 0.646 121.033 120.400 -0.021 0.000 2.281 108 K HA 0.307 4.662 4.320 0.059 0.000 0.272 108 K C -1.467 175.135 176.600 0.003 0.000 1.048 108 K CA -1.282 55.014 56.287 0.014 0.000 0.898 108 K CB 1.438 33.936 32.500 -0.003 0.000 1.128 108 K HN -0.087 8.115 8.250 -0.081 0.000 0.460 109 A N 6.940 129.796 122.820 0.060 0.000 2.260 109 A HA 0.356 4.695 4.320 0.033 0.000 0.314 109 A C -2.356 175.246 177.584 0.031 0.000 1.257 109 A CA -1.230 50.846 52.037 0.065 0.000 0.871 109 A CB 2.214 21.310 19.000 0.161 0.000 1.166 109 A HN 0.296 8.502 8.150 0.093 0.000 0.522 110 N N 0.000 118.704 118.700 0.007 0.000 1.763 110 N HA 0.000 4.891 4.740 -0.016 -0.161 0.220 110 N CA 0.000 53.042 53.050 -0.014 0.000 0.885 110 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 110 N HN 0.000 8.385 8.380 0.009 0.000 0.667