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 1pfj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATSSEEVLL IVKKVRQKKQ DGALYLMAER IAWAPEGKDR FTISHMYADI DATA SEQUENCE KCQKISPEGK AKIQLQLVLH AGDTTNFHFS NESTAVKERD AVKDLLQQLL DATA SEQUENCE PKFKRKAN 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 4.486 4.480 0.009 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 A N -0.906 121.920 122.820 0.010 0.000 2.197 2 A HA 0.315 4.640 4.320 0.008 0.000 0.210 2 A C 0.823 178.413 177.584 0.010 0.000 1.180 2 A CA 1.278 53.321 52.037 0.009 0.000 0.846 2 A CB 0.147 19.153 19.000 0.010 0.000 0.884 2 A HN 0.316 8.474 8.150 0.012 0.000 0.487 3 T N -3.275 111.285 114.554 0.011 0.000 3.205 3 T HA 0.141 4.498 4.350 0.010 0.000 0.238 3 T C 0.984 175.691 174.700 0.011 0.000 0.974 3 T CA 0.595 62.702 62.100 0.012 0.000 1.246 3 T CB 0.949 69.825 68.868 0.014 0.000 1.007 3 T HN 0.032 8.279 8.240 0.012 0.000 0.414 4 S N 0.131 115.839 115.700 0.012 0.000 5.292 4 S HA 0.127 4.603 4.470 0.010 0.000 0.140 4 S C -0.857 173.751 174.600 0.012 0.000 1.134 4 S CA -0.399 57.808 58.200 0.012 0.000 1.221 4 S CB 0.501 63.710 63.200 0.014 0.000 2.080 4 S HN -0.291 8.027 8.310 0.014 0.000 0.736 5 S N 0.309 116.019 115.700 0.016 0.000 2.806 5 S HA 0.373 4.851 4.470 0.014 0.000 0.306 5 S C -1.268 173.346 174.600 0.023 0.000 1.167 5 S CA -0.451 57.759 58.200 0.017 0.000 0.847 5 S CB 1.418 64.629 63.200 0.017 0.000 1.216 5 S HN -0.253 8.068 8.310 0.018 0.000 0.532 6 E N 1.295 121.511 120.200 0.027 0.000 2.425 6 E HA -0.116 4.250 4.350 0.027 0.000 0.258 6 E C -0.861 175.761 176.600 0.038 0.000 1.151 6 E CA 0.259 56.678 56.400 0.032 0.000 0.958 6 E CB 0.282 30.006 29.700 0.040 0.000 0.968 6 E HN 0.036 8.411 8.360 0.026 0.000 0.451 7 E N 0.999 121.221 120.200 0.036 0.000 2.145 7 E HA 0.226 4.602 4.350 0.043 0.000 0.262 7 E C -1.422 175.203 176.600 0.042 0.000 0.883 7 E CA -0.797 55.627 56.400 0.040 0.000 0.748 7 E CB 0.898 30.620 29.700 0.037 0.000 1.140 7 E HN 0.244 8.623 8.360 0.031 0.000 0.417 8 V N 3.914 123.861 119.914 0.056 0.000 2.716 8 V HA 0.160 4.298 4.120 0.031 0.000 0.304 8 V C -0.921 175.207 176.094 0.056 0.000 1.053 8 V CA -1.104 61.231 62.300 0.057 0.000 0.984 8 V CB 2.187 34.073 31.823 0.105 0.000 1.021 8 V HN 0.392 8.621 8.190 0.065 0.000 0.467 9 L N 7.966 129.218 121.223 0.049 0.000 2.262 9 L HA 0.395 4.763 4.340 0.047 0.000 0.197 9 L C -1.231 175.663 176.870 0.039 0.000 1.073 9 L CA 0.961 55.830 54.840 0.049 0.000 0.800 9 L CB 1.753 43.850 42.059 0.062 0.000 0.987 9 L HN 0.160 8.413 8.230 0.037 0.000 0.470 10 L N -4.603 116.640 121.223 0.034 0.000 2.671 10 L HA 0.316 4.657 4.340 0.003 0.000 0.259 10 L C -2.772 174.076 176.870 -0.036 0.000 1.021 10 L CA -0.099 54.742 54.840 0.002 0.000 0.871 10 L CB 4.400 46.453 42.059 -0.010 0.000 1.472 10 L HN -0.380 7.874 8.230 0.040 0.000 0.410 11 I N 2.268 122.764 120.570 -0.124 0.000 2.619 11 I HA 0.637 4.717 4.170 -0.330 -0.108 0.292 11 I C -2.111 173.846 176.117 -0.267 0.000 1.100 11 I CA -2.099 58.991 61.300 -0.350 0.000 1.043 11 I CB 3.550 41.120 38.000 -0.716 0.000 1.239 11 I HN -0.004 8.148 8.210 -0.098 0.000 0.420 12 V N 4.259 124.035 119.914 -0.230 0.000 2.325 12 V HA 0.471 4.549 4.120 -0.070 0.000 0.280 12 V C -0.224 175.819 176.094 -0.086 0.000 1.016 12 V CA -1.799 60.457 62.300 -0.074 0.000 0.818 12 V CB 1.335 33.238 31.823 0.134 0.000 1.019 12 V HN 1.230 9.122 8.190 -0.274 0.134 0.434 13 K N 5.916 126.263 120.400 -0.089 0.000 2.360 13 K HA -0.317 3.970 4.320 -0.055 0.000 0.201 13 K C -0.656 175.962 176.600 0.030 0.000 1.046 13 K CA 1.966 58.230 56.287 -0.038 0.000 0.940 13 K CB 0.055 32.542 32.500 -0.022 0.000 0.748 13 K HN 0.332 8.525 8.250 -0.095 0.000 0.465 14 K N -0.987 119.446 120.400 0.055 0.000 2.394 14 K HA 0.084 4.459 4.320 0.092 0.000 0.260 14 K C -2.003 174.656 176.600 0.098 0.000 0.967 14 K CA -0.793 55.550 56.287 0.093 0.000 0.855 14 K CB 0.569 33.130 32.500 0.103 0.000 1.101 14 K HN -0.387 7.818 8.250 0.050 0.075 0.433 15 V N 2.659 122.614 119.914 0.069 0.000 3.048 15 V HA 0.103 4.179 4.120 -0.168 -0.057 0.303 15 V C -2.597 173.545 176.094 0.080 0.000 1.214 15 V CA -1.470 60.764 62.300 -0.110 0.000 0.984 15 V CB 4.906 36.418 31.823 -0.519 0.000 1.054 15 V HN 0.254 8.523 8.190 0.132 0.000 0.430 16 R N 4.379 124.910 120.500 0.051 0.000 2.534 16 R HA 0.452 4.993 4.340 0.163 -0.103 0.301 16 R C -2.525 173.859 176.300 0.142 0.000 0.961 16 R CA -1.438 54.742 56.100 0.134 0.000 0.871 16 R CB 3.051 33.419 30.300 0.113 0.000 1.170 16 R HN 1.363 9.449 8.270 -0.095 0.128 0.446 17 Q N 4.206 124.030 119.800 0.039 0.000 2.331 17 Q HA 0.390 4.690 4.340 -0.067 0.000 0.272 17 Q C -0.809 175.093 176.000 -0.164 0.000 1.062 17 Q CA -1.711 53.999 55.803 -0.155 0.000 0.806 17 Q CB 3.567 31.907 28.738 -0.662 0.000 1.312 17 Q HN 0.718 8.903 8.270 0.051 0.116 0.431 18 K N 3.325 123.635 120.400 -0.150 0.000 2.318 18 K HA -0.428 3.841 4.320 -0.084 0.000 0.204 18 K C 0.560 177.095 176.600 -0.108 0.000 1.044 18 K CA 2.994 59.214 56.287 -0.112 0.000 0.932 18 K CB -0.269 32.165 32.500 -0.109 0.000 0.734 18 K HN 0.600 8.767 8.250 -0.137 0.000 0.473 19 K N -4.096 116.206 120.400 -0.165 0.000 2.005 19 K HA -0.119 4.158 4.320 -0.072 0.000 0.206 19 K C -0.002 176.588 176.600 -0.016 0.000 1.044 19 K CA 1.370 57.591 56.287 -0.110 0.000 0.942 19 K CB 0.775 33.165 32.500 -0.184 0.000 0.727 19 K HN -0.225 7.811 8.250 -0.260 0.059 0.439 20 Q N -4.170 115.632 119.800 0.002 0.000 2.590 20 Q HA 0.225 4.646 4.340 0.135 0.000 0.295 20 Q C -2.841 173.305 176.000 0.244 0.000 0.973 20 Q CA -1.330 54.583 55.803 0.183 0.000 0.768 20 Q CB 4.734 33.724 28.738 0.421 0.000 1.479 20 Q HN -0.710 7.475 8.270 -0.140 0.000 0.419 21 D N -0.364 120.207 120.400 0.285 0.000 2.256 21 D HA 0.601 5.527 4.640 0.284 -0.116 0.240 21 D C -0.513 176.048 176.300 0.434 0.000 1.062 21 D CA -0.762 53.412 54.000 0.291 0.000 0.832 21 D CB 1.182 42.083 40.800 0.169 0.000 1.135 21 D HN 0.167 8.684 8.370 0.245 0.000 0.484 22 G N -0.979 108.175 108.800 0.591 0.000 2.623 22 G HA2 0.347 4.447 3.960 0.234 0.000 0.290 22 G HA3 0.347 4.793 3.960 0.732 -0.047 0.290 22 G C -2.566 172.635 174.900 0.503 0.000 1.437 22 G CA -0.216 45.213 45.100 0.550 0.000 0.798 22 G HN 0.621 9.093 8.290 0.529 0.135 0.488 23 A N -0.605 122.330 122.820 0.191 0.000 2.363 23 A HA 0.387 4.869 4.320 0.110 -0.096 0.270 23 A C -1.652 176.084 177.584 0.254 0.000 1.121 23 A CA -0.914 51.208 52.037 0.142 0.000 0.800 23 A CB 1.778 20.816 19.000 0.063 0.000 1.052 23 A HN 0.283 8.446 8.150 0.022 0.000 0.493 24 L N 2.490 123.765 121.223 0.086 0.000 2.307 24 L HA 0.447 5.096 4.340 0.324 -0.114 0.284 24 L C -1.484 175.384 176.870 -0.003 0.000 1.023 24 L CA -1.360 53.500 54.840 0.034 0.000 0.810 24 L CB 2.770 44.552 42.059 -0.461 0.000 1.231 24 L HN 0.845 9.000 8.230 -0.002 0.074 0.423 25 Y N 3.082 123.386 120.300 0.007 0.000 2.352 25 Y HA 0.104 4.645 4.550 -0.014 0.000 0.339 25 Y C -1.951 173.852 175.900 -0.161 0.000 0.992 25 Y CA -0.397 57.651 58.100 -0.088 0.000 1.100 25 Y CB 3.227 41.533 38.460 -0.256 0.000 1.192 25 Y HN 1.182 9.517 8.280 0.314 0.134 0.458 26 L N 4.250 125.490 121.223 0.028 0.000 2.322 26 L HA 0.590 4.912 4.340 -0.029 0.000 0.281 26 L C -2.322 174.517 176.870 -0.052 0.000 1.014 26 L CA -1.037 53.801 54.840 -0.003 0.000 0.815 26 L CB 3.666 45.767 42.059 0.070 0.000 1.247 26 L HN 1.311 9.435 8.230 0.028 0.123 0.421 27 M N 5.422 124.926 119.600 -0.160 0.000 2.598 27 M HA 0.495 4.940 4.480 -0.058 0.000 0.317 27 M C -0.027 176.195 176.300 -0.131 0.000 1.179 27 M CA -1.867 53.348 55.300 -0.141 0.000 0.936 27 M CB 3.774 36.245 32.600 -0.214 0.000 1.713 27 M HN 1.155 9.186 8.290 -0.245 0.113 0.460 28 A N 4.921 127.718 122.820 -0.038 0.000 1.894 28 A HA -0.383 3.991 4.320 0.091 0.000 0.220 28 A C 0.128 177.710 177.584 -0.004 0.000 1.237 28 A CA 3.403 55.458 52.037 0.029 0.000 0.660 28 A CB -0.388 18.639 19.000 0.045 0.000 0.835 28 A HN 0.252 8.392 8.150 -0.016 0.000 0.461 29 E N -3.866 116.258 120.200 -0.125 0.000 2.476 29 E HA -0.002 4.333 4.350 -0.026 0.000 0.196 29 E C -1.398 174.823 176.600 -0.631 0.000 1.029 29 E CA -0.645 55.632 56.400 -0.205 0.000 0.896 29 E CB 0.299 29.952 29.700 -0.079 0.000 1.012 29 E HN 0.181 8.473 8.360 -0.112 0.000 0.475 30 R N -4.619 115.395 120.500 -0.810 0.000 2.733 30 R HA 0.554 4.389 4.340 -1.152 -0.186 0.272 30 R C -2.838 173.055 176.300 -0.678 0.000 1.029 30 R CA -1.364 54.232 56.100 -0.840 0.000 0.888 30 R CB 3.415 33.490 30.300 -0.375 0.000 1.251 30 R HN -0.100 7.616 8.270 -0.600 0.193 0.464 31 I N 0.234 120.633 120.570 -0.285 0.000 2.362 31 I HA 0.485 4.709 4.170 -0.058 -0.089 0.289 31 I C -1.854 174.271 176.117 0.013 0.000 0.994 31 I CA -2.068 59.262 61.300 0.051 0.000 1.158 31 I CB 2.218 40.463 38.000 0.409 0.000 1.315 31 I HN 0.333 8.374 8.210 -0.118 0.098 0.451 32 A N 8.189 130.931 122.820 -0.130 0.000 2.311 32 A HA 0.690 4.952 4.320 -0.212 -0.069 0.334 32 A C -2.093 175.646 177.584 0.258 0.000 1.139 32 A CA -2.077 49.838 52.037 -0.203 0.000 0.830 32 A CB 3.724 22.044 19.000 -1.133 0.000 1.234 32 A HN 1.370 9.321 8.150 -0.134 0.119 0.483 33 W N 1.621 123.014 121.300 0.154 0.000 3.032 33 W HA 0.600 5.545 4.660 0.263 -0.127 0.335 33 W C -2.693 174.007 176.519 0.302 0.000 1.154 33 W CA -1.002 56.520 57.345 0.295 0.000 1.204 33 W CB 4.554 34.271 29.460 0.427 0.000 1.416 33 W HN 0.248 8.519 8.180 0.338 0.112 0.521 34 A N 3.600 126.119 122.820 -0.501 0.000 2.609 34 A HA 0.675 4.722 4.320 -0.546 -0.055 0.291 34 A C -3.795 173.311 177.584 -0.797 0.000 1.096 34 A CA -1.905 49.813 52.037 -0.533 0.000 0.684 34 A CB 2.447 21.430 19.000 -0.028 0.000 1.282 34 A HN 1.127 8.864 8.150 -0.513 0.104 0.412 35 P HA 0.306 4.531 4.420 -0.325 0.000 0.321 35 P C -1.458 175.751 177.300 -0.153 0.000 1.277 35 P CA -1.842 61.042 63.100 -0.361 0.000 0.839 35 P CB 2.077 33.567 31.700 -0.350 0.000 1.352 36 E N -0.486 119.665 120.200 -0.082 0.000 2.672 36 E HA -0.338 4.000 4.350 -0.020 0.000 0.234 36 E C -0.364 176.205 176.600 -0.052 0.000 1.162 36 E CA 1.550 57.926 56.400 -0.040 0.000 0.952 36 E CB -0.767 28.921 29.700 -0.021 0.000 0.987 36 E HN 0.279 8.598 8.360 -0.069 0.000 0.507 37 G N 4.408 113.182 108.800 -0.043 0.000 3.354 37 G HA2 0.145 4.073 3.960 -0.053 0.000 0.174 37 G HA3 0.145 4.061 3.960 -0.074 0.000 0.174 37 G C -0.619 174.264 174.900 -0.029 0.000 1.140 37 G CA 0.135 45.204 45.100 -0.051 0.000 0.897 37 G HN -0.098 8.178 8.290 -0.023 0.000 0.685 38 K N -0.371 120.006 120.400 -0.038 0.000 3.956 38 K HA 0.183 4.497 4.320 -0.010 0.000 0.194 38 K C -0.281 176.331 176.600 0.020 0.000 1.153 38 K CA 0.418 56.692 56.287 -0.023 0.000 1.676 38 K CB 1.033 33.500 32.500 -0.054 0.000 2.322 38 K HN 0.009 8.219 8.250 -0.067 0.000 0.493 39 D N -1.283 119.109 120.400 -0.013 0.000 2.636 39 D HA 0.136 4.927 4.640 0.251 0.000 0.270 39 D C -0.728 175.479 176.300 -0.156 0.000 1.430 39 D CA -0.317 53.730 54.000 0.079 0.000 0.796 39 D CB 0.361 41.205 40.800 0.074 0.000 1.117 39 D HN 0.096 8.418 8.370 -0.080 0.000 0.480 40 R N -1.006 119.276 120.500 -0.364 0.000 3.107 40 R HA 0.351 3.946 4.340 -1.241 0.000 0.220 40 R C -2.091 173.688 176.300 -0.867 0.000 1.602 40 R CA -0.917 54.640 56.100 -0.904 0.000 1.005 40 R CB 1.858 31.715 30.300 -0.738 0.000 2.057 40 R HN -0.564 7.571 8.270 -0.225 0.000 0.531 41 F N -6.849 112.859 119.950 -0.404 0.000 2.601 41 F HA 0.399 4.799 4.527 -0.212 0.000 0.309 41 F C -1.193 174.505 175.800 -0.172 0.000 1.089 41 F CA -1.969 55.870 58.000 -0.268 0.000 0.940 41 F CB 1.083 39.946 39.000 -0.228 0.000 1.273 41 F HN -0.329 6.993 8.300 -1.630 0.000 0.450 42 T N 1.294 115.854 114.554 0.012 0.000 2.867 42 T HA -0.213 4.094 4.350 -0.072 0.000 0.268 42 T C -0.040 174.713 174.700 0.089 0.000 1.057 42 T CA 3.013 65.098 62.100 -0.024 0.000 1.136 42 T CB 0.545 69.327 68.868 -0.143 0.000 0.874 42 T HN 0.809 9.006 8.240 -0.027 0.027 0.466 43 I N -7.630 113.052 120.570 0.186 0.000 3.352 43 I HA 0.357 4.567 4.170 0.067 0.000 0.316 43 I C -2.868 173.248 176.117 -0.001 0.000 1.214 43 I CA -1.678 59.677 61.300 0.093 0.000 0.934 43 I CB 3.486 41.531 38.000 0.076 0.000 1.310 43 I HN -0.235 8.012 8.210 0.262 0.120 0.475 44 S N -1.618 113.942 115.700 -0.234 0.000 2.584 44 S HA 0.444 4.817 4.470 -0.443 -0.170 0.282 44 S C -1.035 173.341 174.600 -0.373 0.000 1.138 44 S CA -0.497 57.498 58.200 -0.342 0.000 0.987 44 S CB 2.000 65.121 63.200 -0.133 0.000 1.137 44 S HN -0.059 8.109 8.310 -0.236 0.000 0.457 45 H N 3.592 122.636 119.070 -0.043 0.000 2.541 45 H HA 0.356 4.895 4.556 -0.028 0.000 0.316 45 H C -1.431 173.815 175.328 -0.137 0.000 1.043 45 H CA -1.488 54.530 56.048 -0.049 0.000 1.232 45 H CB 1.557 31.313 29.762 -0.010 0.000 1.406 45 H HN 0.833 8.730 8.280 -0.459 0.108 0.469 46 M N 4.780 124.372 119.600 -0.014 0.000 2.307 46 M HA -0.268 4.242 4.480 -0.245 -0.177 0.346 46 M C 0.244 176.471 176.300 -0.122 0.000 1.552 46 M CA 0.288 55.516 55.300 -0.120 0.000 1.116 46 M CB -0.381 32.188 32.600 -0.052 0.000 1.889 46 M HN 0.741 9.044 8.290 0.021 0.000 0.460 47 Y N 5.327 125.378 120.300 -0.415 0.000 2.096 47 Y HA -0.503 3.658 4.550 -0.648 0.000 0.278 47 Y C 2.390 177.871 175.900 -0.699 0.000 1.192 47 Y CA 2.401 59.939 58.100 -0.935 0.000 1.143 47 Y CB -0.976 36.148 38.460 -2.227 0.000 0.963 47 Y HN 0.990 8.789 8.280 -0.589 0.128 0.505 48 A N -2.367 120.309 122.820 -0.241 0.000 1.969 48 A HA -0.213 4.204 4.320 0.162 0.000 0.218 48 A C 0.416 178.079 177.584 0.132 0.000 1.169 48 A CA 2.129 54.196 52.037 0.050 0.000 0.635 48 A CB -0.637 18.425 19.000 0.104 0.000 0.810 48 A HN 0.099 8.106 8.150 -0.237 0.001 0.445 49 D N -3.422 117.041 120.400 0.106 0.000 2.392 49 D HA -0.092 4.764 4.640 0.360 0.000 0.228 49 D C -0.468 175.926 176.300 0.157 0.000 1.003 49 D CA 2.252 56.393 54.000 0.236 0.000 0.917 49 D CB 0.011 40.898 40.800 0.144 0.000 0.890 49 D HN -0.446 7.798 8.370 0.018 0.137 0.532 50 I N -8.660 111.955 120.570 0.075 0.000 2.686 50 I HA 0.283 4.374 4.170 -0.254 -0.074 0.295 50 I C -1.950 174.199 176.117 0.055 0.000 1.114 50 I CA -1.506 59.765 61.300 -0.049 0.000 1.038 50 I CB 2.834 40.806 38.000 -0.047 0.000 1.238 50 I HN -0.619 7.398 8.210 0.076 0.239 0.420 51 K N 5.403 125.829 120.400 0.045 0.000 2.690 51 K HA 0.407 4.811 4.320 0.141 0.000 0.243 51 K C -2.014 174.618 176.600 0.054 0.000 0.982 51 K CA -0.553 55.794 56.287 0.101 0.000 0.955 51 K CB 1.091 33.676 32.500 0.143 0.000 1.185 51 K HN 0.236 8.362 8.250 -0.026 0.108 0.467 52 C N 2.839 122.165 119.300 0.044 0.000 3.193 52 C HA -0.031 4.442 4.460 0.022 0.000 0.443 52 C C -2.421 172.574 174.990 0.008 0.000 0.949 52 C CA 0.493 59.521 59.018 0.017 0.000 1.110 52 C CB 2.008 29.745 27.740 -0.005 0.000 1.558 52 C HN 0.217 8.488 8.230 0.068 0.000 0.643 53 Q N 5.285 125.086 119.800 0.002 0.000 2.271 53 Q HA 0.521 5.014 4.340 -0.011 -0.159 0.268 53 Q C -1.682 174.309 176.000 -0.014 0.000 1.021 53 Q CA -0.981 54.817 55.803 -0.009 0.000 0.802 53 Q CB 3.109 31.839 28.738 -0.013 0.000 1.282 53 Q HN 0.036 8.307 8.270 0.002 0.000 0.431 54 K N 5.198 125.590 120.400 -0.013 0.000 2.426 54 K HA 0.384 4.697 4.320 -0.012 0.000 0.254 54 K C -2.040 174.557 176.600 -0.006 0.000 0.936 54 K CA -0.824 55.457 56.287 -0.010 0.000 0.801 54 K CB 2.418 34.912 32.500 -0.009 0.000 1.139 54 K HN 0.629 8.872 8.250 -0.012 0.000 0.424 55 I N 5.728 126.293 120.570 -0.008 0.000 2.337 55 I HA 0.207 4.378 4.170 0.002 0.000 0.285 55 I C -0.673 175.444 176.117 0.000 0.000 1.041 55 I CA -1.577 59.721 61.300 -0.005 0.000 1.199 55 I CB -0.693 37.298 38.000 -0.014 0.000 1.370 55 I HN 0.380 8.583 8.210 -0.011 0.000 0.470 56 S N 5.034 120.739 115.700 0.009 0.000 2.664 56 S HA 0.316 4.791 4.470 0.008 0.000 0.245 56 S C -1.816 172.795 174.600 0.019 0.000 1.019 56 S CA -1.830 56.378 58.200 0.014 0.000 0.996 56 S CB 0.707 63.920 63.200 0.021 0.000 0.878 56 S HN 0.235 8.554 8.310 0.016 0.000 0.493 57 P HA 0.390 4.820 4.420 0.018 0.000 0.205 57 P C -1.751 175.544 177.300 -0.008 0.000 1.856 57 P CA -0.425 62.678 63.100 0.004 0.000 1.096 57 P CB 0.156 31.850 31.700 -0.010 0.000 1.829 58 E N -0.877 119.322 120.200 -0.003 0.000 2.256 58 E HA 0.020 4.360 4.350 -0.016 0.000 0.198 58 E C 0.368 176.967 176.600 -0.002 0.000 0.908 58 E CA 1.013 57.408 56.400 -0.008 0.000 0.915 58 E CB 0.550 30.245 29.700 -0.008 0.000 0.890 58 E HN -0.087 8.275 8.360 0.004 0.000 0.484 59 G N -1.500 107.304 108.800 0.006 0.000 4.917 59 G HA2 0.073 4.039 3.960 0.010 0.000 0.244 59 G HA3 0.073 4.038 3.960 0.008 0.000 0.244 59 G C -0.821 174.091 174.900 0.021 0.000 1.072 59 G CA -0.002 45.104 45.100 0.010 0.000 0.850 59 G HN -0.152 8.143 8.290 0.008 0.000 0.559 60 K N -0.054 120.365 120.400 0.031 0.000 2.312 60 K HA 0.312 4.656 4.320 0.039 0.000 0.236 60 K C 0.820 177.464 176.600 0.074 0.000 1.079 60 K CA -1.888 54.427 56.287 0.048 0.000 0.900 60 K CB 1.361 33.894 32.500 0.054 0.000 1.297 60 K HN -0.727 7.539 8.250 0.027 0.000 0.498 61 A N 0.843 123.720 122.820 0.096 0.000 1.879 61 A HA -0.234 4.134 4.320 0.079 0.000 0.222 61 A C 0.354 178.048 177.584 0.182 0.000 1.368 61 A CA 2.639 54.750 52.037 0.123 0.000 0.707 61 A CB -0.002 19.080 19.000 0.137 0.000 0.846 61 A HN 0.493 8.692 8.150 0.083 0.000 0.468 62 K N -5.075 115.522 120.400 0.328 0.000 3.463 62 K HA 0.114 4.520 4.320 0.143 0.000 0.161 62 K C -1.608 175.013 176.600 0.035 0.000 0.980 62 K CA -0.806 55.644 56.287 0.271 0.000 0.911 62 K CB -0.193 32.529 32.500 0.370 0.000 0.679 62 K HN 0.031 8.529 8.250 0.413 0.000 0.427 63 I N -5.770 114.761 120.570 -0.066 0.000 6.370 63 I HA -0.332 3.791 4.170 -0.079 0.000 0.126 63 I C -2.684 173.236 176.117 -0.328 0.000 1.824 63 I CA 0.880 62.070 61.300 -0.184 0.000 2.037 63 I CB -1.527 36.378 38.000 -0.159 0.000 3.478 63 I HN -0.137 8.093 8.210 0.033 0.000 0.169 64 Q N 3.720 123.477 119.800 -0.071 0.000 2.321 64 Q HA 0.979 5.571 4.340 0.040 -0.228 0.270 64 Q C -1.972 174.081 176.000 0.087 0.000 1.032 64 Q CA -2.611 53.224 55.803 0.055 0.000 0.784 64 Q CB 3.941 32.804 28.738 0.207 0.000 1.264 64 Q HN -0.463 7.801 8.270 -0.010 0.000 0.448 65 L N -1.975 119.323 121.223 0.124 0.000 2.286 65 L HA 0.671 5.048 4.340 0.061 0.000 0.265 65 L C -1.605 175.300 176.870 0.058 0.000 1.012 65 L CA -2.329 52.567 54.840 0.093 0.000 0.818 65 L CB 2.734 44.869 42.059 0.125 0.000 1.337 65 L HN 0.376 8.707 8.230 0.168 0.000 0.438 66 Q N -1.419 118.395 119.800 0.023 0.000 2.289 66 Q HA 0.806 5.353 4.340 -0.033 -0.227 0.270 66 Q C -2.171 173.813 176.000 -0.027 0.000 1.038 66 Q CA -0.665 55.129 55.803 -0.015 0.000 0.812 66 Q CB 4.146 32.871 28.738 -0.022 0.000 1.300 66 Q HN -0.178 8.106 8.270 0.023 0.000 0.427 67 L N 4.099 125.287 121.223 -0.058 0.000 2.393 67 L HA 0.940 5.493 4.340 -0.036 -0.234 0.260 67 L C -2.666 174.150 176.870 -0.090 0.000 1.002 67 L CA -1.880 52.924 54.840 -0.060 0.000 0.818 67 L CB 5.236 47.260 42.059 -0.059 0.000 1.369 67 L HN 0.616 8.688 8.230 -0.086 0.106 0.412 68 V N 0.563 120.436 119.914 -0.069 0.000 3.001 68 V HA 0.630 4.804 4.120 -0.111 -0.121 0.314 68 V C -1.159 174.874 176.094 -0.103 0.000 1.099 68 V CA -2.388 59.861 62.300 -0.085 0.000 0.989 68 V CB 3.192 34.981 31.823 -0.056 0.000 1.040 68 V HN -0.100 7.961 8.190 -0.040 0.105 0.434 69 L N -0.376 120.756 121.223 -0.151 0.000 2.334 69 L HA 0.261 4.420 4.340 -0.302 0.000 0.277 69 L C 1.514 178.214 176.870 -0.283 0.000 1.075 69 L CA -0.817 53.846 54.840 -0.295 0.000 0.804 69 L CB -0.022 41.845 42.059 -0.319 0.000 1.174 69 L HN 0.899 8.933 8.230 -0.133 0.117 0.438 70 H N 0.506 119.592 119.070 0.027 0.000 2.431 70 H HA -0.315 4.257 4.556 0.027 0.000 0.297 70 H C 0.202 175.541 175.328 0.019 0.000 1.115 70 H CA 1.983 58.047 56.048 0.026 0.000 1.277 70 H CB -0.487 29.293 29.762 0.031 0.000 1.372 70 H HN 0.381 8.246 8.280 -0.692 0.000 0.516 71 A N 0.323 123.138 122.820 -0.009 0.000 2.523 71 A HA -0.017 4.413 4.320 0.183 0.000 0.251 71 A C 0.644 178.227 177.584 -0.003 0.000 1.706 71 A CA 0.076 52.164 52.037 0.085 0.000 0.847 71 A CB 0.730 19.754 19.000 0.041 0.000 1.571 71 A HN -0.089 7.619 8.150 -0.685 0.030 0.625 72 G N -1.628 107.169 108.800 -0.005 0.000 4.637 72 G HA2 0.124 4.075 3.960 -0.016 0.000 0.308 72 G HA3 0.124 4.082 3.960 -0.003 0.000 0.308 72 G C -1.757 173.122 174.900 -0.034 0.000 1.377 72 G CA -0.264 44.827 45.100 -0.015 0.000 1.176 72 G HN -0.026 8.270 8.290 0.009 0.000 0.601 73 D N 1.455 121.818 120.400 -0.061 0.000 2.649 73 D HA 0.361 4.968 4.640 -0.055 0.000 0.249 73 D C -1.073 175.171 176.300 -0.093 0.000 1.112 73 D CA -0.680 53.279 54.000 -0.068 0.000 0.850 73 D CB 3.129 43.893 40.800 -0.060 0.000 1.399 73 D HN -0.707 7.538 8.370 -0.080 0.077 0.503 74 T N 3.530 118.026 114.554 -0.097 0.000 2.952 74 T HA 0.624 5.020 4.350 -0.116 -0.116 0.286 74 T C -0.675 173.923 174.700 -0.171 0.000 1.024 74 T CA -1.132 60.897 62.100 -0.119 0.000 1.029 74 T CB 2.253 71.062 68.868 -0.099 0.000 1.094 74 T HN 0.329 8.518 8.240 -0.086 0.000 0.515 75 T N 3.893 118.324 114.554 -0.206 0.000 2.930 75 T HA 0.223 4.379 4.350 -0.323 0.000 0.313 75 T C -1.667 172.884 174.700 -0.248 0.000 1.019 75 T CA -0.530 61.393 62.100 -0.296 0.000 1.004 75 T CB 1.761 70.364 68.868 -0.443 0.000 0.987 75 T HN 0.882 8.932 8.240 -0.167 0.089 0.456 76 N N 7.291 125.800 118.700 -0.319 0.000 2.362 76 N HA 0.763 5.625 4.740 -0.115 -0.191 0.298 76 N C -1.337 173.964 175.510 -0.349 0.000 1.048 76 N CA -0.968 51.945 53.050 -0.229 0.000 0.858 76 N CB 2.455 40.833 38.487 -0.183 0.000 1.218 76 N HN 0.231 8.370 8.380 -0.402 0.000 0.488 77 F N 2.138 122.004 119.950 -0.139 0.000 2.613 77 F HA 0.145 4.500 4.527 -0.287 0.000 0.310 77 F C -2.389 173.303 175.800 -0.179 0.000 1.085 77 F CA -1.314 56.547 58.000 -0.232 0.000 0.945 77 F CB 5.007 43.839 39.000 -0.279 0.000 1.298 77 F HN 0.425 8.769 8.300 0.072 0.000 0.455 78 H N 1.434 120.501 119.070 -0.005 0.000 2.961 78 H HA 0.791 5.627 4.556 0.115 -0.211 0.371 78 H C -2.185 172.945 175.328 -0.329 0.000 1.190 78 H CA -1.925 54.086 56.048 -0.063 0.000 1.138 78 H CB 4.671 34.448 29.762 0.025 0.000 1.816 78 H HN 0.659 9.134 8.280 0.325 0.000 0.551 79 F N 2.588 122.489 119.950 -0.082 0.000 2.540 79 F HA 0.180 4.801 4.527 0.158 0.000 0.317 79 F C -1.283 174.683 175.800 0.276 0.000 1.104 79 F CA -0.824 57.233 58.000 0.094 0.000 0.913 79 F CB 2.945 41.900 39.000 -0.075 0.000 1.170 79 F HN -0.368 7.557 8.300 -0.625 0.000 0.450 80 S N 1.893 117.843 115.700 0.417 0.000 2.606 80 S HA 0.022 4.661 4.470 0.282 0.000 0.290 80 S C -2.703 172.004 174.600 0.178 0.000 1.103 80 S CA -0.016 58.378 58.200 0.323 0.000 0.870 80 S CB 1.980 65.413 63.200 0.388 0.000 1.077 80 S HN 0.102 8.603 8.310 0.318 0.000 0.448 81 N N 3.380 122.158 118.700 0.129 0.000 3.243 81 N HA 0.106 4.893 4.740 0.079 0.000 0.280 81 N C -0.818 174.731 175.510 0.064 0.000 1.545 81 N CA -0.897 52.205 53.050 0.086 0.000 0.854 81 N CB 2.223 40.757 38.487 0.079 0.000 1.612 81 N HN -0.010 8.507 8.380 0.131 -0.058 0.577 82 E N -0.194 120.035 120.200 0.048 0.000 2.130 82 E HA -0.219 4.152 4.350 0.035 0.000 0.196 82 E C -0.512 176.111 176.600 0.037 0.000 0.998 82 E CA 2.527 58.949 56.400 0.037 0.000 0.806 82 E CB 0.214 29.932 29.700 0.029 0.000 0.738 82 E HN 0.315 8.703 8.360 0.046 0.000 0.459 83 S N -6.694 109.029 115.700 0.039 0.000 3.088 83 S HA 0.215 4.706 4.470 0.035 0.000 0.249 83 S C -1.656 172.966 174.600 0.036 0.000 0.877 83 S CA 0.114 58.334 58.200 0.034 0.000 1.184 83 S CB 1.820 65.034 63.200 0.024 0.000 1.170 83 S HN -0.463 7.861 8.310 0.042 0.011 0.603 84 T N -0.142 114.442 114.554 0.050 0.000 3.134 84 T HA 0.107 4.672 4.350 0.029 -0.197 0.260 84 T C -0.905 173.833 174.700 0.064 0.000 1.027 84 T CA -0.495 61.634 62.100 0.049 0.000 0.913 84 T CB 0.612 69.515 68.868 0.058 0.000 1.046 84 T HN -0.435 7.723 8.240 0.061 0.118 0.553 85 A N 2.873 125.740 122.820 0.078 0.000 3.078 85 A HA 0.119 4.502 4.320 0.104 0.000 0.279 85 A C -1.875 175.726 177.584 0.028 0.000 1.594 85 A CA -0.303 51.789 52.037 0.092 0.000 1.301 85 A CB -1.343 17.754 19.000 0.162 0.000 1.162 85 A HN 0.110 8.241 8.150 0.071 0.062 0.585 86 V N 0.574 120.479 119.914 -0.016 0.000 4.247 86 V HA 0.177 4.276 4.120 -0.034 0.000 0.311 86 V C 0.258 176.303 176.094 -0.081 0.000 1.570 86 V CA -1.883 60.394 62.300 -0.038 0.000 0.886 86 V CB 1.029 32.841 31.823 -0.018 0.000 1.146 86 V HN -0.623 7.505 8.190 -0.023 0.049 0.470 87 K N 1.784 122.144 120.400 -0.067 0.000 2.071 87 K HA -0.455 3.815 4.320 -0.083 0.000 0.217 87 K C 1.690 178.218 176.600 -0.119 0.000 1.054 87 K CA 4.048 60.286 56.287 -0.081 0.000 0.937 87 K CB -0.267 32.199 32.500 -0.056 0.000 0.719 87 K HN 0.524 8.746 8.250 -0.046 0.000 0.454 88 E N -1.202 118.933 120.200 -0.109 0.000 2.063 88 E HA -0.425 3.858 4.350 -0.112 0.000 0.221 88 E C 2.374 178.816 176.600 -0.263 0.000 1.052 88 E CA 3.156 59.474 56.400 -0.137 0.000 0.891 88 E CB -1.521 28.123 29.700 -0.093 0.000 0.792 88 E HN 0.275 8.592 8.360 -0.077 -0.003 0.482 89 R N -0.865 119.411 120.500 -0.373 0.000 2.091 89 R HA -0.264 3.377 4.340 -1.165 0.000 0.238 89 R C 2.319 178.279 176.300 -0.566 0.000 1.136 89 R CA 1.522 57.131 56.100 -0.819 0.000 0.959 89 R CB -1.438 28.331 30.300 -0.884 0.000 0.856 89 R HN -0.341 7.777 8.270 -0.254 0.000 0.437 90 D N 0.729 120.937 120.400 -0.320 0.000 2.160 90 D HA -0.394 4.129 4.640 -0.195 0.000 0.189 90 D C 2.200 178.383 176.300 -0.196 0.000 1.003 90 D CA 3.724 57.599 54.000 -0.209 0.000 0.846 90 D CB -0.236 40.486 40.800 -0.131 0.000 0.949 90 D HN 0.407 8.452 8.370 -0.266 0.165 0.446 91 A N -1.482 121.231 122.820 -0.177 0.000 1.933 91 A HA -0.282 3.977 4.320 -0.102 0.000 0.218 91 A C 2.284 179.772 177.584 -0.159 0.000 1.175 91 A CA 3.059 55.015 52.037 -0.135 0.000 0.628 91 A CB -0.452 18.484 19.000 -0.107 0.000 0.814 91 A HN 0.525 8.460 8.150 -0.173 0.111 0.444 92 V N -0.368 119.386 119.914 -0.266 0.000 2.215 92 V HA -0.592 3.440 4.120 -0.148 0.000 0.249 92 V C 2.213 178.217 176.094 -0.149 0.000 1.054 92 V CA 3.444 65.589 62.300 -0.259 0.000 1.012 92 V CB -0.765 30.701 31.823 -0.595 0.000 0.639 92 V HN -0.381 7.486 8.190 -0.342 0.118 0.448 93 K N 0.434 120.716 120.400 -0.198 0.000 2.059 93 K HA -0.520 3.802 4.320 0.004 0.000 0.212 93 K C 1.658 178.228 176.600 -0.050 0.000 1.050 93 K CA 3.892 60.136 56.287 -0.071 0.000 0.927 93 K CB -0.465 31.987 32.500 -0.080 0.000 0.714 93 K HN -0.123 7.909 8.250 -0.365 0.000 0.447 94 D N -1.066 119.287 120.400 -0.077 0.000 2.292 94 D HA -0.238 4.375 4.640 -0.047 0.000 0.205 94 D C 1.693 177.977 176.300 -0.026 0.000 0.994 94 D CA 2.657 56.625 54.000 -0.053 0.000 0.897 94 D CB -0.227 40.535 40.800 -0.063 0.000 0.907 94 D HN -0.255 7.899 8.370 -0.116 0.147 0.467 95 L N -2.887 118.329 121.223 -0.012 0.000 2.084 95 L HA -0.191 4.166 4.340 0.028 0.000 0.202 95 L C 2.424 179.333 176.870 0.065 0.000 1.074 95 L CA 1.679 56.539 54.840 0.033 0.000 0.757 95 L CB -0.116 41.974 42.059 0.051 0.000 0.918 95 L HN 0.077 8.073 8.230 -0.032 0.215 0.444 96 L N -0.199 121.066 121.223 0.070 0.000 1.997 96 L HA -0.462 3.947 4.340 0.116 0.000 0.227 96 L C 2.455 179.313 176.870 -0.019 0.000 1.087 96 L CA 3.418 58.291 54.840 0.055 0.000 0.797 96 L CB -1.091 40.994 42.059 0.042 0.000 0.902 96 L HN -0.169 8.036 8.230 0.058 0.059 0.441 97 Q N -5.385 114.396 119.800 -0.032 0.000 2.541 97 Q HA -0.205 4.078 4.340 -0.094 0.000 0.215 97 Q C 1.694 177.660 176.000 -0.057 0.000 0.977 97 Q CA 2.195 57.961 55.803 -0.062 0.000 0.934 97 Q CB -0.490 28.216 28.738 -0.052 0.000 0.988 97 Q HN -0.282 7.976 8.270 -0.020 0.000 0.521 98 Q N -0.987 118.802 119.800 -0.018 0.000 2.204 98 Q HA -0.131 4.195 4.340 -0.023 0.000 0.198 98 Q C 1.137 177.147 176.000 0.017 0.000 0.946 98 Q CA 2.365 58.166 55.803 -0.002 0.000 0.859 98 Q CB 0.928 29.680 28.738 0.022 0.000 0.946 98 Q HN 0.276 8.361 8.270 0.005 0.188 0.474 99 L N -2.637 118.635 121.223 0.082 0.000 2.307 99 L HA 0.030 4.471 4.340 0.169 0.000 0.211 99 L C 1.979 178.818 176.870 -0.051 0.000 1.099 99 L CA 1.726 56.687 54.840 0.201 0.000 0.816 99 L CB -0.053 42.352 42.059 0.575 0.000 0.952 99 L HN -0.171 8.020 8.230 0.092 0.094 0.455 100 L N 1.770 122.836 121.223 -0.263 0.000 2.211 100 L HA -0.206 3.302 4.340 -1.386 0.000 0.216 100 L C -1.652 174.706 176.870 -0.853 0.000 1.092 100 L CA 4.511 58.894 54.840 -0.761 0.000 0.767 100 L CB -2.419 39.424 42.059 -0.360 0.000 0.894 100 L HN 0.103 8.233 8.230 -0.125 0.025 0.437 101 P HA 0.008 4.426 4.420 -0.290 -0.172 0.245 101 P C -0.077 177.080 177.300 -0.239 0.000 1.212 101 P CA 1.232 64.161 63.100 -0.286 0.000 0.774 101 P CB -0.461 31.153 31.700 -0.145 0.000 0.999 102 K N -2.317 117.934 120.400 -0.247 0.000 2.099 102 K HA -0.081 4.253 4.320 0.022 0.000 0.203 102 K C 1.544 178.180 176.600 0.060 0.000 1.047 102 K CA 2.033 58.329 56.287 0.015 0.000 0.963 102 K CB 0.475 33.145 32.500 0.283 0.000 0.759 102 K HN 0.445 8.256 8.250 -0.369 0.218 0.451 103 F N -6.101 113.890 119.950 0.067 0.000 2.678 103 F HA 0.128 4.694 4.527 0.065 0.000 0.305 103 F C -0.672 175.151 175.800 0.038 0.000 1.090 103 F CA -1.231 56.810 58.000 0.069 0.000 1.272 103 F CB 0.420 39.491 39.000 0.118 0.000 1.060 103 F HN -0.844 6.879 8.300 -0.961 0.000 0.576 104 K N -0.569 119.583 120.400 -0.413 0.000 2.762 104 K HA 0.132 4.393 4.320 -0.099 0.000 0.272 104 K C -1.087 175.365 176.600 -0.247 0.000 1.093 104 K CA -0.663 55.470 56.287 -0.257 0.000 1.048 104 K CB 1.485 33.819 32.500 -0.276 0.000 1.304 104 K HN -0.678 7.150 8.250 -0.602 0.061 0.511 105 R N 3.115 123.531 120.500 -0.139 0.000 2.449 105 R HA -0.141 4.117 4.340 -0.135 0.000 0.296 105 R C 0.227 176.467 176.300 -0.100 0.000 1.047 105 R CA 1.113 57.146 56.100 -0.113 0.000 1.018 105 R CB 0.245 30.506 30.300 -0.065 0.000 0.962 105 R HN 0.280 8.495 8.270 -0.092 0.000 0.428 106 K N 6.251 126.589 120.400 -0.103 0.000 2.121 106 K HA -0.085 4.190 4.320 -0.076 0.000 0.203 106 K C -0.657 175.909 176.600 -0.057 0.000 1.041 106 K CA 0.867 57.105 56.287 -0.081 0.000 0.969 106 K CB 0.274 32.721 32.500 -0.090 0.000 0.799 106 K HN 0.574 8.756 8.250 -0.114 0.000 0.456 107 A N -0.222 122.566 122.820 -0.054 0.000 2.350 107 A HA 0.225 4.524 4.320 -0.034 0.000 0.318 107 A C -0.377 177.186 177.584 -0.035 0.000 1.132 107 A CA -0.514 51.500 52.037 -0.039 0.000 0.811 107 A CB 0.708 19.686 19.000 -0.036 0.000 1.313 107 A HN -0.120 7.992 8.150 -0.062 0.000 0.454 108 N N 0.000 118.684 118.700 -0.026 0.000 1.763 108 N HA 0.000 4.727 4.740 -0.022 0.000 0.220 108 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 108 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 108 N HN 0.000 8.366 8.380 -0.024 0.000 0.667