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 1xw9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVYQVKDKAD LDGQLTKASG KLVVLDFFAT WCGPCKMISP KLVELSTQFA DATA SEQUENCE DNVVVLKVDV DECEDIAMEY NISSMPTFVF LKNGVKVEEF AGANAKRLED DATA SEQUENCE VIKANI 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 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 176.333 176.300 0.056 0.000 1.140 1 M CA 0.000 55.324 55.300 0.041 0.000 0.988 1 M CB 0.000 32.618 32.600 0.029 0.000 1.302 2 V N 2.161 122.099 119.914 0.041 0.000 2.368 2 V HA 0.304 4.436 4.120 0.020 0.000 0.266 2 V C -0.883 175.247 176.094 0.061 0.000 1.045 2 V CA -0.475 61.845 62.300 0.034 0.000 0.899 2 V CB 0.289 32.099 31.823 -0.021 0.000 1.006 2 V HN 0.321 8.511 8.190 0.000 0.000 0.470 3 Y N 4.312 124.588 120.300 -0.039 0.000 2.323 3 Y HA 0.448 5.010 4.550 0.019 0.000 0.331 3 Y C 0.313 176.186 175.900 -0.045 0.000 1.092 3 Y CA -0.381 57.697 58.100 -0.037 0.000 1.150 3 Y CB 1.297 39.739 38.460 -0.030 0.000 1.200 3 Y HN 0.635 8.915 8.280 0.000 0.000 0.472 4 Q N 6.822 126.218 119.800 -0.673 0.000 2.398 4 Q HA 0.450 4.802 4.340 0.020 0.000 0.251 4 Q C -0.803 174.796 176.000 -0.668 0.000 0.999 4 Q CA -0.998 54.528 55.803 -0.463 0.000 0.874 4 Q CB 0.806 29.387 28.738 -0.262 0.000 1.215 4 Q HN 0.767 9.037 8.270 0.000 0.000 0.470 5 V N 1.972 121.728 119.914 -0.264 0.000 2.901 5 V HA -0.003 4.129 4.120 0.020 0.000 0.307 5 V C 0.700 176.743 176.094 -0.085 0.000 1.084 5 V CA 0.019 62.305 62.300 -0.025 0.000 1.184 5 V CB 0.959 32.809 31.823 0.045 0.000 0.941 5 V HN 0.792 8.982 8.190 0.000 0.000 0.493 6 K N 1.841 122.247 120.400 0.009 0.000 2.137 6 K HA 0.138 4.470 4.320 0.020 0.000 0.202 6 K C 0.169 176.766 176.600 -0.005 0.000 1.052 6 K CA 1.489 57.771 56.287 -0.007 0.000 0.961 6 K CB -0.042 32.481 32.500 0.038 0.000 0.741 6 K HN 1.182 9.432 8.250 0.000 0.000 0.452 7 D N -3.647 116.762 120.400 0.015 0.000 2.809 7 D HA 0.034 4.686 4.640 0.020 0.000 0.336 7 D C 0.129 176.447 176.300 0.030 0.000 1.367 7 D CA -0.703 53.305 54.000 0.013 0.000 0.815 7 D CB 0.294 41.105 40.800 0.018 0.000 1.381 7 D HN -0.240 8.130 8.370 0.000 0.000 0.471 8 K N 0.373 120.797 120.400 0.040 0.000 2.044 8 K HA -0.058 4.274 4.320 0.020 0.000 0.210 8 K C 1.883 178.518 176.600 0.058 0.000 1.049 8 K CA 2.686 59.010 56.287 0.063 0.000 0.927 8 K CB -0.991 31.554 32.500 0.074 0.000 0.713 8 K HN 0.494 8.744 8.250 0.000 0.000 0.443 9 A N 0.741 123.589 122.820 0.045 0.000 1.883 9 A HA -0.229 4.103 4.320 0.020 0.000 0.217 9 A C 2.114 179.722 177.584 0.040 0.000 1.186 9 A CA 2.272 54.332 52.037 0.039 0.000 0.624 9 A CB -1.089 17.930 19.000 0.031 0.000 0.822 9 A HN 0.576 8.726 8.150 0.000 0.000 0.444 10 D N -0.532 119.899 120.400 0.050 0.000 2.104 10 D HA -0.155 4.497 4.640 0.020 0.000 0.194 10 D C 1.785 178.120 176.300 0.059 0.000 0.994 10 D CA 1.438 55.478 54.000 0.067 0.000 0.830 10 D CB -0.294 40.580 40.800 0.122 0.000 0.959 10 D HN 0.259 8.629 8.370 0.000 0.000 0.452 11 L N 0.777 122.036 121.223 0.060 0.000 2.046 11 L HA -0.068 4.284 4.340 0.020 0.000 0.208 11 L C 0.105 177.003 176.870 0.045 0.000 1.077 11 L CA 1.619 56.487 54.840 0.046 0.000 0.747 11 L CB -0.609 41.469 42.059 0.033 0.000 0.896 11 L HN -0.128 8.102 8.230 0.000 0.000 0.432 12 D N 0.256 120.687 120.400 0.052 0.000 2.608 12 D HA 0.423 5.075 4.640 0.020 0.000 0.224 12 D C 0.970 177.284 176.300 0.023 0.000 1.123 12 D CA 0.872 54.900 54.000 0.046 0.000 1.030 12 D CB 0.138 40.968 40.800 0.050 0.000 1.093 12 D HN 0.515 8.885 8.370 0.000 0.000 0.497 13 G N 0.839 109.644 108.800 0.008 0.000 3.953 13 G HA2 -0.194 3.778 3.960 0.020 0.000 0.175 13 G HA3 -0.194 3.778 3.960 0.020 0.000 0.175 13 G C 1.151 176.029 174.900 -0.037 0.000 0.875 13 G CA -0.251 44.841 45.100 -0.013 0.000 0.908 13 G HN 0.230 8.520 8.290 0.000 0.000 0.367 14 Q N 0.582 120.353 119.800 -0.048 0.000 2.123 14 Q HA 0.286 4.638 4.340 0.020 0.000 0.199 14 Q C 2.548 178.526 176.000 -0.036 0.000 0.966 14 Q CA 1.276 57.028 55.803 -0.084 0.000 0.845 14 Q CB -0.291 28.392 28.738 -0.092 0.000 0.907 14 Q HN 0.577 8.847 8.270 0.000 0.000 0.439 15 L N -0.903 120.318 121.223 -0.003 0.000 2.093 15 L HA -0.141 4.211 4.340 0.020 0.000 0.208 15 L C 2.181 179.060 176.870 0.014 0.000 1.085 15 L CA 1.371 56.223 54.840 0.020 0.000 0.755 15 L CB -0.615 41.473 42.059 0.048 0.000 0.904 15 L HN 0.201 8.431 8.230 0.000 0.000 0.435 16 T N -0.237 114.321 114.554 0.006 0.000 2.643 16 T HA -0.175 4.187 4.350 0.020 0.000 0.264 16 T C 1.913 176.610 174.700 -0.005 0.000 1.045 16 T CA 1.257 63.359 62.100 0.004 0.000 1.155 16 T CB -0.082 68.787 68.868 0.001 0.000 0.863 16 T HN 0.245 8.485 8.240 0.000 0.000 0.420 17 K N 1.202 121.591 120.400 -0.019 0.000 2.113 17 K HA -0.059 4.273 4.320 0.020 0.000 0.208 17 K C 2.610 179.200 176.600 -0.017 0.000 1.047 17 K CA 1.168 57.440 56.287 -0.026 0.000 0.928 17 K CB -0.356 32.114 32.500 -0.050 0.000 0.716 17 K HN 0.289 8.539 8.250 0.000 0.000 0.446 18 A N 1.190 124.002 122.820 -0.013 0.000 1.948 18 A HA -0.257 4.075 4.320 0.020 0.000 0.220 18 A C 1.461 179.050 177.584 0.009 0.000 1.177 18 A CA 1.916 53.953 52.037 -0.000 0.000 0.636 18 A CB -0.522 18.484 19.000 0.009 0.000 0.815 18 A HN 0.388 8.538 8.150 0.000 0.000 0.449 19 S N -3.324 112.382 115.700 0.010 0.000 4.116 19 S HA -0.220 4.262 4.470 0.020 0.000 0.623 19 S C 1.189 175.801 174.600 0.020 0.000 1.933 19 S CA 2.030 60.238 58.200 0.013 0.000 4.224 19 S CB -1.773 61.432 63.200 0.009 0.000 0.208 19 S HN 1.824 10.134 8.310 0.000 0.000 0.527 20 G N 2.244 111.055 108.800 0.019 0.000 3.448 20 G HA2 0.399 4.371 3.960 0.020 0.000 0.261 20 G HA3 0.399 4.371 3.960 0.020 0.000 0.261 20 G C 0.097 175.013 174.900 0.025 0.000 1.173 20 G CA 0.013 45.126 45.100 0.022 0.000 0.835 20 G HN 0.558 8.848 8.290 0.000 0.000 0.534 21 K N -0.009 120.407 120.400 0.028 0.000 2.087 21 K HA 0.383 4.715 4.320 0.020 0.000 0.255 21 K C -0.616 176.009 176.600 0.042 0.000 0.988 21 K CA -0.947 55.359 56.287 0.032 0.000 0.915 21 K CB 2.003 34.523 32.500 0.033 0.000 1.043 21 K HN 0.071 8.321 8.250 0.000 0.000 0.457 22 L N 2.689 123.938 121.223 0.043 0.000 2.477 22 L HA 0.073 4.425 4.340 0.020 0.000 0.272 22 L C -0.965 175.956 176.870 0.085 0.000 1.157 22 L CA 0.286 55.167 54.840 0.067 0.000 0.889 22 L CB 0.555 42.642 42.059 0.047 0.000 1.158 22 L HN 0.224 8.454 8.230 0.000 0.000 0.473 23 V N 6.342 126.316 119.914 0.101 0.000 2.398 23 V HA 0.430 4.562 4.120 0.020 0.000 0.286 23 V C -0.261 175.875 176.094 0.069 0.000 1.026 23 V CA -0.659 61.686 62.300 0.075 0.000 0.868 23 V CB 1.745 33.604 31.823 0.060 0.000 0.982 23 V HN 0.523 8.713 8.190 0.000 0.000 0.443 24 V N 6.694 126.615 119.914 0.012 0.000 2.357 24 V HA 0.447 4.579 4.120 0.020 0.000 0.284 24 V C -0.197 175.823 176.094 -0.123 0.000 1.018 24 V CA -0.473 61.751 62.300 -0.126 0.000 0.841 24 V CB 1.539 33.315 31.823 -0.078 0.000 0.991 24 V HN 0.615 8.805 8.190 0.000 0.000 0.437 25 L N 4.178 125.298 121.223 -0.172 0.000 2.272 25 L HA 0.517 4.869 4.340 0.020 0.000 0.289 25 L C -0.325 176.445 176.870 -0.168 0.000 1.032 25 L CA -0.353 54.369 54.840 -0.196 0.000 0.810 25 L CB 1.441 43.385 42.059 -0.192 0.000 1.205 25 L HN 0.556 8.786 8.230 0.000 0.000 0.422 26 D N 4.043 124.323 120.400 -0.199 0.000 2.485 26 D HA 0.234 4.886 4.640 0.020 0.000 0.221 26 D C -0.667 175.504 176.300 -0.214 0.000 1.112 26 D CA -0.333 53.551 54.000 -0.193 0.000 0.911 26 D CB 0.303 41.083 40.800 -0.033 0.000 1.019 26 D HN 0.067 8.437 8.370 0.000 0.000 0.516 27 F N 4.616 124.388 119.950 -0.295 0.000 2.472 27 F HA 0.301 4.840 4.527 0.020 0.000 0.364 27 F C 0.488 176.172 175.800 -0.194 0.000 1.090 27 F CA -0.398 57.462 58.000 -0.235 0.000 1.188 27 F CB 0.281 39.115 39.000 -0.277 0.000 1.105 27 F HN 0.234 8.534 8.300 0.000 0.000 0.536 28 F N 1.306 121.126 119.950 -0.216 0.000 2.869 28 F HA 0.946 5.484 4.527 0.018 0.000 0.325 28 F C -1.477 174.124 175.800 -0.332 0.000 1.184 28 F CA -1.545 56.282 58.000 -0.288 0.000 0.951 28 F CB 1.204 40.038 39.000 -0.277 0.000 1.421 28 F HN 0.427 8.727 8.300 0.000 0.000 0.501 29 A N 0.112 122.557 122.820 -0.624 0.000 2.515 29 A HA 0.533 4.865 4.320 0.020 0.000 0.298 29 A C 0.208 177.507 177.584 -0.474 0.000 1.059 29 A CA -0.145 51.355 52.037 -0.896 0.000 0.698 29 A CB 1.024 19.048 19.000 -1.626 0.000 1.289 29 A HN 1.243 9.393 8.150 0.000 0.000 0.404 30 T N -1.517 112.855 114.554 -0.304 0.000 3.113 30 T HA -0.068 4.294 4.350 0.020 0.000 0.263 30 T C 0.901 175.628 174.700 0.046 0.000 1.143 30 T CA 1.461 63.566 62.100 0.007 0.000 1.090 30 T CB -0.410 68.513 68.868 0.091 0.000 0.922 30 T HN 0.899 9.139 8.240 0.000 0.000 0.521 31 W N 0.134 121.455 121.300 0.036 0.000 3.220 31 W HA 0.486 5.158 4.660 0.021 0.000 0.328 31 W C 0.273 176.811 176.519 0.032 0.000 1.205 31 W CA -1.476 55.884 57.345 0.025 0.000 1.773 31 W CB -1.021 28.441 29.460 0.004 0.000 1.086 31 W HN 0.227 8.407 8.180 0.000 0.000 0.622 32 C N 3.710 122.886 119.300 -0.207 0.000 2.373 32 C HA 0.608 5.081 4.460 0.020 0.000 0.354 32 C C 2.073 177.048 174.990 -0.025 0.000 1.249 32 C CA 0.621 59.541 59.018 -0.163 0.000 1.784 32 C CB 0.068 27.554 27.740 -0.422 0.000 2.408 32 C HN 0.477 8.707 8.230 0.000 0.000 0.542 33 G N 6.665 115.490 108.800 0.042 0.000 2.433 33 G HA2 -0.084 3.888 3.960 0.020 0.000 0.216 33 G HA3 -0.084 3.888 3.960 0.020 0.000 0.216 33 G C -0.154 174.762 174.900 0.026 0.000 1.186 33 G CA 1.132 46.257 45.100 0.043 0.000 0.779 33 G HN 0.737 9.027 8.290 0.000 0.000 0.543 34 P HA -0.041 4.379 4.420 0.000 0.000 0.220 34 P C 1.666 178.982 177.300 0.026 0.000 1.148 34 P CA 0.910 64.031 63.100 0.035 0.000 0.803 34 P CB -0.235 31.492 31.700 0.044 0.000 0.782 35 C N 0.502 119.796 119.300 -0.010 0.000 2.429 35 C HA -0.048 4.425 4.460 0.020 0.000 0.277 35 C C 2.737 177.699 174.990 -0.046 0.000 1.262 35 C CA 0.854 59.855 59.018 -0.027 0.000 1.733 35 C CB -1.319 26.411 27.740 -0.018 0.000 2.010 35 C HN 0.296 8.526 8.230 0.000 0.000 0.483 36 K N 0.450 120.830 120.400 -0.034 0.000 2.062 36 K HA -0.106 4.226 4.320 0.020 0.000 0.205 36 K C 2.102 178.690 176.600 -0.021 0.000 1.051 36 K CA 1.194 57.455 56.287 -0.043 0.000 0.941 36 K CB -0.346 32.145 32.500 -0.015 0.000 0.719 36 K HN 0.484 8.734 8.250 0.000 0.000 0.440 37 M N 0.815 120.418 119.600 0.005 0.000 2.195 37 M HA -0.164 4.328 4.480 0.020 0.000 0.260 37 M C 1.889 178.206 176.300 0.028 0.000 1.066 37 M CA 1.552 56.865 55.300 0.020 0.000 1.089 37 M CB 0.087 32.708 32.600 0.035 0.000 1.377 37 M HN 0.178 8.468 8.290 0.000 0.000 0.411 38 I N -1.242 119.353 120.570 0.041 0.000 3.941 38 I HA -0.066 4.116 4.170 0.020 0.000 0.321 38 I C 2.027 178.164 176.117 0.032 0.000 1.284 38 I CA 0.153 61.491 61.300 0.063 0.000 1.226 38 I CB 0.120 38.208 38.000 0.147 0.000 1.045 38 I HN 0.219 8.429 8.210 0.000 0.000 0.420 39 S N 1.961 117.650 115.700 -0.017 0.000 2.365 39 S HA -0.116 4.366 4.470 0.020 0.000 0.225 39 S C -0.387 174.186 174.600 -0.045 0.000 1.039 39 S CA 2.083 60.242 58.200 -0.070 0.000 1.033 39 S CB -0.906 62.210 63.200 -0.141 0.000 0.887 39 S HN 0.298 8.608 8.310 0.000 0.000 0.447 40 P HA -0.081 4.339 4.420 0.000 0.000 0.215 40 P C 1.393 178.687 177.300 -0.009 0.000 1.157 40 P CA 1.247 64.335 63.100 -0.021 0.000 0.868 40 P CB -0.033 31.660 31.700 -0.013 0.000 0.788 41 K N -0.360 120.041 120.400 0.001 0.000 2.032 41 K HA -0.154 4.178 4.320 0.020 0.000 0.209 41 K C 1.903 178.507 176.600 0.008 0.000 1.048 41 K CA 1.152 57.444 56.287 0.009 0.000 0.927 41 K CB -1.354 31.156 32.500 0.016 0.000 0.712 41 K HN -0.068 8.182 8.250 0.000 0.000 0.441 42 L N 0.056 121.279 121.223 0.000 0.000 2.043 42 L HA -0.164 4.188 4.340 0.020 0.000 0.212 42 L C 1.960 178.835 176.870 0.009 0.000 1.075 42 L CA 1.551 56.391 54.840 -0.001 0.000 0.752 42 L CB -0.577 41.486 42.059 0.008 0.000 0.891 42 L HN 0.055 8.285 8.230 0.000 0.000 0.432 43 V N -0.216 119.695 119.914 -0.006 0.000 2.261 43 V HA -0.325 3.807 4.120 0.020 0.000 0.246 43 V C 2.591 178.688 176.094 0.005 0.000 1.047 43 V CA 2.097 64.393 62.300 -0.007 0.000 1.015 43 V CB -0.665 31.145 31.823 -0.022 0.000 0.642 43 V HN 0.617 8.807 8.190 0.000 0.000 0.446 44 E N -0.216 119.985 120.200 0.003 0.000 2.049 44 E HA -0.258 4.104 4.350 0.020 0.000 0.198 44 E C 2.238 178.846 176.600 0.013 0.000 1.007 44 E CA 1.581 57.980 56.400 -0.001 0.000 0.809 44 E CB -0.099 29.600 29.700 -0.003 0.000 0.749 44 E HN 0.332 8.692 8.360 0.000 0.000 0.450 45 L N 1.012 122.270 121.223 0.058 0.000 2.046 45 L HA -0.160 4.192 4.340 0.020 0.000 0.208 45 L C 2.681 179.660 176.870 0.182 0.000 1.077 45 L CA 1.659 56.595 54.840 0.161 0.000 0.747 45 L CB -1.666 40.513 42.059 0.199 0.000 0.896 45 L HN 0.178 8.408 8.230 0.000 0.000 0.432 46 S N -0.508 115.257 115.700 0.108 0.000 2.369 46 S HA -0.253 4.229 4.470 0.020 0.000 0.225 46 S C 2.089 176.735 174.600 0.077 0.000 1.043 46 S CA 2.607 60.864 58.200 0.095 0.000 1.074 46 S CB -0.257 62.973 63.200 0.050 0.000 0.962 46 S HN 0.682 8.992 8.310 0.000 0.000 0.433 47 T N -1.074 113.496 114.554 0.027 0.000 2.985 47 T HA 0.019 4.381 4.350 0.020 0.000 0.266 47 T C 1.884 176.551 174.700 -0.055 0.000 1.076 47 T CA 1.264 63.361 62.100 -0.004 0.000 1.135 47 T CB -0.494 68.364 68.868 -0.018 0.000 0.890 47 T HN 0.551 8.791 8.240 0.000 0.000 0.480 48 Q N -0.271 119.463 119.800 -0.110 0.000 2.364 48 Q HA 0.074 4.426 4.340 0.020 0.000 0.207 48 Q C 0.178 175.849 176.000 -0.549 0.000 0.970 48 Q CA 0.846 56.450 55.803 -0.330 0.000 0.888 48 Q CB -0.046 28.439 28.738 -0.421 0.000 0.951 48 Q HN 0.718 8.988 8.270 0.000 0.000 0.469 49 F N -0.437 119.516 119.950 0.006 0.000 2.814 49 F HA 0.423 4.966 4.527 0.026 0.000 0.326 49 F C 0.252 176.059 175.800 0.012 0.000 1.159 49 F CA -0.741 57.265 58.000 0.010 0.000 1.234 49 F CB 0.635 39.645 39.000 0.017 0.000 1.016 49 F HN -0.042 8.258 8.300 0.000 0.000 0.510 50 A N 0.115 123.000 122.820 0.109 0.000 2.466 50 A HA 0.373 4.705 4.320 0.020 0.000 0.238 50 A C 0.845 178.475 177.584 0.077 0.000 1.074 50 A CA 0.538 52.622 52.037 0.078 0.000 0.774 50 A CB 0.117 19.138 19.000 0.035 0.000 1.015 50 A HN 0.579 8.729 8.150 0.000 0.000 0.498 51 D N -1.022 119.416 120.400 0.063 0.000 2.001 51 D HA -0.179 4.473 4.640 0.020 0.000 0.175 51 D C 0.316 176.655 176.300 0.064 0.000 1.313 51 D CA 2.228 56.260 54.000 0.053 0.000 1.259 51 D CB -1.233 39.595 40.800 0.047 0.000 1.284 51 D HN 0.829 9.199 8.370 0.000 0.000 0.549 52 N N -0.272 118.485 118.700 0.095 0.000 2.167 52 N HA 0.413 5.165 4.740 0.020 0.000 0.234 52 N C -0.740 174.816 175.510 0.075 0.000 1.312 52 N CA -0.130 52.970 53.050 0.084 0.000 0.861 52 N CB 1.664 40.212 38.487 0.102 0.000 1.217 52 N HN 0.129 8.509 8.380 0.000 0.000 0.504 53 V N 0.166 120.135 119.914 0.091 0.000 3.048 53 V HA 0.565 4.697 4.120 0.020 0.000 0.303 53 V C -1.419 174.719 176.094 0.074 0.000 1.214 53 V CA -1.056 61.293 62.300 0.081 0.000 0.984 53 V CB 2.638 34.526 31.823 0.108 0.000 1.054 53 V HN -0.111 8.079 8.190 0.000 0.000 0.430 54 V N 4.729 124.679 119.914 0.060 0.000 2.488 54 V HA 0.627 4.759 4.120 0.020 0.000 0.293 54 V C -1.037 175.082 176.094 0.042 0.000 1.027 54 V CA -0.232 62.095 62.300 0.045 0.000 0.862 54 V CB 1.897 33.736 31.823 0.026 0.000 1.008 54 V HN 0.654 8.844 8.190 0.000 0.000 0.428 55 V N 8.213 128.155 119.914 0.046 0.000 2.406 55 V HA 0.499 4.631 4.120 0.020 0.000 0.272 55 V C -0.331 175.783 176.094 0.033 0.000 1.043 55 V CA -0.411 61.908 62.300 0.031 0.000 0.915 55 V CB 1.261 33.105 31.823 0.034 0.000 0.988 55 V HN 0.671 8.861 8.190 0.000 0.000 0.466 56 L N 5.933 127.156 121.223 0.001 0.000 2.333 56 L HA 0.536 4.888 4.340 0.020 0.000 0.280 56 L C 0.034 176.852 176.870 -0.087 0.000 1.004 56 L CA -0.378 54.465 54.840 0.005 0.000 0.820 56 L CB 1.603 43.658 42.059 -0.005 0.000 1.247 56 L HN 0.512 8.742 8.230 0.000 0.000 0.416 57 K N 1.501 121.855 120.400 -0.078 0.000 2.130 57 K HA 0.700 5.032 4.320 0.020 0.000 0.268 57 K C -1.179 175.352 176.600 -0.115 0.000 0.983 57 K CA -0.531 55.709 56.287 -0.078 0.000 0.893 57 K CB 2.119 34.586 32.500 -0.055 0.000 1.066 57 K HN 0.358 8.608 8.250 0.000 0.000 0.450 58 V N 4.040 123.837 119.914 -0.195 0.000 2.447 58 V HA 0.162 4.294 4.120 0.020 0.000 0.292 58 V C -1.264 174.589 176.094 -0.402 0.000 1.021 58 V CA -0.741 61.334 62.300 -0.374 0.000 0.850 58 V CB 1.493 32.828 31.823 -0.815 0.000 1.005 58 V HN 0.771 8.961 8.190 0.000 0.000 0.426 59 D N 4.788 124.934 120.400 -0.422 0.000 2.339 59 D HA 0.102 4.754 4.640 0.020 0.000 0.256 59 D C 1.268 177.309 176.300 -0.432 0.000 1.214 59 D CA 0.367 53.922 54.000 -0.741 0.000 0.877 59 D CB 2.105 42.609 40.800 -0.493 0.000 1.111 59 D HN 0.600 8.970 8.370 0.000 0.000 0.478 60 V N 1.613 121.273 119.914 -0.422 0.000 2.759 60 V HA -0.119 4.013 4.120 0.020 0.000 0.256 60 V C 1.280 177.325 176.094 -0.083 0.000 1.080 60 V CA 1.226 63.426 62.300 -0.166 0.000 1.101 60 V CB -0.137 31.624 31.823 -0.103 0.000 0.698 60 V HN 0.386 8.576 8.190 0.000 0.000 0.477 61 D N 0.461 120.802 120.400 -0.098 0.000 2.249 61 D HA -0.050 4.602 4.640 0.020 0.000 0.205 61 D C 2.188 178.468 176.300 -0.034 0.000 0.962 61 D CA 1.357 55.353 54.000 -0.005 0.000 0.860 61 D CB 0.172 41.006 40.800 0.057 0.000 0.955 61 D HN 0.671 9.041 8.370 0.000 0.000 0.505 62 E N -0.441 119.709 120.200 -0.083 0.000 2.190 62 E HA 0.025 4.387 4.350 0.020 0.000 0.191 62 E C 0.558 177.125 176.600 -0.055 0.000 0.978 62 E CA 0.363 56.723 56.400 -0.067 0.000 0.839 62 E CB 0.565 30.212 29.700 -0.087 0.000 0.787 62 E HN 0.111 8.471 8.360 0.000 0.000 0.473 63 C N 1.802 121.060 119.300 -0.069 0.000 3.094 63 C HA 0.255 4.728 4.460 0.020 0.000 0.262 63 C C 1.255 176.243 174.990 -0.003 0.000 1.459 63 C CA -0.762 58.233 59.018 -0.038 0.000 1.570 63 C CB -0.731 26.970 27.740 -0.065 0.000 2.056 63 C HN 0.369 8.599 8.230 0.000 0.000 0.499 64 E N 0.710 120.914 120.200 0.006 0.000 2.153 64 E HA -0.198 4.164 4.350 0.020 0.000 0.194 64 E C 1.172 177.801 176.600 0.048 0.000 0.988 64 E CA 1.226 57.642 56.400 0.027 0.000 0.811 64 E CB 0.170 29.883 29.700 0.022 0.000 0.746 64 E HN 0.605 8.965 8.360 0.000 0.000 0.466 65 D N 0.352 120.780 120.400 0.047 0.000 2.178 65 D HA -0.087 4.565 4.640 0.020 0.000 0.202 65 D C 1.803 178.167 176.300 0.106 0.000 0.974 65 D CA 0.761 54.797 54.000 0.061 0.000 0.841 65 D CB 0.017 40.846 40.800 0.048 0.000 0.953 65 D HN 0.235 8.605 8.370 0.000 0.000 0.478 66 I N 0.606 121.253 120.570 0.127 0.000 2.617 66 I HA -0.111 4.071 4.170 0.020 0.000 0.256 66 I C 2.303 178.617 176.117 0.328 0.000 1.167 66 I CA 0.407 61.846 61.300 0.232 0.000 1.469 66 I CB -0.064 38.020 38.000 0.141 0.000 1.098 66 I HN -0.094 8.116 8.210 0.000 0.000 0.436 67 A N 0.655 123.603 122.820 0.213 0.000 1.929 67 A HA -0.180 4.152 4.320 0.020 0.000 0.216 67 A C 2.371 180.006 177.584 0.086 0.000 1.176 67 A CA 1.250 53.386 52.037 0.165 0.000 0.628 67 A CB -0.413 18.648 19.000 0.101 0.000 0.816 67 A HN 0.383 8.533 8.150 0.000 0.000 0.444 68 M N -0.786 118.864 119.600 0.083 0.000 2.156 68 M HA -0.106 4.386 4.480 0.020 0.000 0.264 68 M C 2.110 178.439 176.300 0.049 0.000 1.067 68 M CA 2.022 57.350 55.300 0.047 0.000 1.131 68 M CB -0.174 32.449 32.600 0.037 0.000 1.368 68 M HN 0.606 8.896 8.290 0.000 0.000 0.416 69 E N -0.407 119.849 120.200 0.094 0.000 2.085 69 E HA -0.247 4.115 4.350 0.020 0.000 0.194 69 E C 1.041 177.632 176.600 -0.014 0.000 0.994 69 E CA 1.628 58.061 56.400 0.055 0.000 0.801 69 E CB -0.129 29.640 29.700 0.115 0.000 0.743 69 E HN 0.643 9.003 8.360 0.000 0.000 0.453 70 Y N 0.593 120.868 120.300 -0.041 0.000 2.471 70 Y HA 0.139 4.701 4.550 0.020 0.000 0.286 70 Y C 0.620 176.395 175.900 -0.207 0.000 1.188 70 Y CA 0.555 58.576 58.100 -0.133 0.000 1.286 70 Y CB -0.249 38.067 38.460 -0.241 0.000 1.072 70 Y HN 0.127 8.407 8.280 0.000 0.000 0.517 71 N N 0.691 119.372 118.700 -0.033 0.000 2.727 71 N HA -0.229 4.523 4.740 0.020 0.000 0.249 71 N C -0.936 174.508 175.510 -0.111 0.000 1.048 71 N CA -0.258 52.755 53.050 -0.062 0.000 0.714 71 N CB -0.797 37.657 38.487 -0.056 0.000 0.959 71 N HN 0.095 8.475 8.380 0.000 0.000 0.544 72 I N 0.939 121.405 120.570 -0.174 0.000 2.519 72 I HA 0.074 4.256 4.170 0.020 0.000 0.287 72 I C 1.515 177.569 176.117 -0.105 0.000 1.047 72 I CA 0.506 61.672 61.300 -0.224 0.000 1.381 72 I CB 1.737 39.500 38.000 -0.395 0.000 1.417 72 I HN 0.319 8.529 8.210 0.000 0.000 0.540 73 S N 0.993 116.644 115.700 -0.081 0.000 2.733 73 S HA 0.269 4.751 4.470 0.020 0.000 0.270 73 S C 0.312 174.906 174.600 -0.011 0.000 1.062 73 S CA -0.281 57.903 58.200 -0.027 0.000 1.256 73 S CB 0.235 63.425 63.200 -0.015 0.000 1.187 73 S HN 0.500 8.810 8.310 0.000 0.000 0.666 74 S N 2.575 118.249 115.700 -0.042 0.000 2.538 74 S HA 0.780 5.262 4.470 0.020 0.000 0.288 74 S C -0.917 173.635 174.600 -0.081 0.000 1.108 74 S CA -0.767 57.415 58.200 -0.030 0.000 0.971 74 S CB 1.005 64.198 63.200 -0.011 0.000 1.041 74 S HN 0.417 8.727 8.310 0.000 0.000 0.483 75 M N 4.739 124.288 119.600 -0.086 0.000 2.465 75 M HA 0.569 5.061 4.480 0.020 0.000 0.316 75 M C -2.908 173.317 176.300 -0.125 0.000 1.121 75 M CA -2.357 52.852 55.300 -0.152 0.000 0.934 75 M CB 1.335 33.797 32.600 -0.230 0.000 1.692 75 M HN 0.352 8.642 8.290 0.000 0.000 0.444 76 P HA 0.336 4.756 4.420 0.000 0.000 0.288 76 P C -0.935 176.072 177.300 -0.490 0.000 1.267 76 P CA -0.137 62.760 63.100 -0.339 0.000 0.815 76 P CB 1.227 32.669 31.700 -0.431 0.000 0.989 77 T N 3.169 117.428 114.554 -0.492 0.000 2.779 77 T HA 0.469 4.831 4.350 0.020 0.000 0.280 77 T C -0.511 173.830 174.700 -0.597 0.000 0.987 77 T CA -0.015 61.816 62.100 -0.449 0.000 0.966 77 T CB 0.030 68.718 68.868 -0.300 0.000 0.933 77 T HN 0.122 8.362 8.240 0.000 0.000 0.442 78 F N 2.506 122.236 119.950 -0.367 0.000 2.388 78 F HA 0.495 5.031 4.527 0.015 0.000 0.358 78 F C 0.059 175.586 175.800 -0.456 0.000 1.122 78 F CA -1.018 56.673 58.000 -0.516 0.000 1.056 78 F CB 1.120 39.633 39.000 -0.810 0.000 1.155 78 F HN 0.176 8.476 8.300 0.000 0.000 0.461 79 V N 4.835 124.639 119.914 -0.184 0.000 2.370 79 V HA 0.367 4.499 4.120 0.020 0.000 0.283 79 V C -0.513 175.482 176.094 -0.166 0.000 1.023 79 V CA -0.885 61.399 62.300 -0.026 0.000 0.857 79 V CB 0.887 32.804 31.823 0.156 0.000 0.985 79 V HN 0.403 8.593 8.190 0.000 0.000 0.443 80 F N 5.672 125.716 119.950 0.157 0.000 2.415 80 F HA 0.720 5.253 4.527 0.011 0.000 0.348 80 F C -0.210 175.655 175.800 0.108 0.000 1.119 80 F CA -0.679 57.394 58.000 0.121 0.000 1.069 80 F CB 1.328 40.392 39.000 0.106 0.000 1.124 80 F HN 0.195 8.495 8.300 0.000 0.000 0.472 81 L N 2.995 124.359 121.223 0.236 0.000 2.323 81 L HA 0.628 4.980 4.340 0.020 0.000 0.265 81 L C -0.678 176.272 176.870 0.133 0.000 1.012 81 L CA -1.335 53.607 54.840 0.170 0.000 0.820 81 L CB 2.128 44.277 42.059 0.149 0.000 1.334 81 L HN 0.511 8.741 8.230 0.000 0.000 0.427 82 K N 1.782 122.242 120.400 0.100 0.000 2.651 82 K HA 0.340 4.672 4.320 0.020 0.000 0.259 82 K C -0.798 175.836 176.600 0.055 0.000 1.017 82 K CA -0.368 55.962 56.287 0.072 0.000 0.897 82 K CB 0.548 33.086 32.500 0.063 0.000 1.262 82 K HN 0.622 8.872 8.250 0.000 0.000 0.460 83 N N 2.526 121.255 118.700 0.048 0.000 2.754 83 N HA -0.182 4.570 4.740 0.020 0.000 0.248 83 N C 0.293 175.828 175.510 0.040 0.000 1.093 83 N CA 1.578 54.651 53.050 0.038 0.000 0.699 83 N CB -0.966 37.539 38.487 0.030 0.000 1.016 83 N HN 1.129 9.509 8.380 0.000 0.000 0.552 84 G N -2.079 106.752 108.800 0.051 0.000 2.143 84 G HA2 -0.273 3.700 3.960 0.020 0.000 0.248 84 G HA3 -0.273 3.700 3.960 0.020 0.000 0.248 84 G C -0.152 174.779 174.900 0.052 0.000 0.991 84 G CA 0.360 45.492 45.100 0.052 0.000 0.689 84 G HN 0.648 8.938 8.290 0.000 0.000 0.522 85 V N 0.036 119.986 119.914 0.060 0.000 2.482 85 V HA 0.432 4.564 4.120 0.020 0.000 0.295 85 V C 0.577 176.720 176.094 0.082 0.000 1.026 85 V CA -1.134 61.201 62.300 0.059 0.000 0.856 85 V CB 1.821 33.670 31.823 0.044 0.000 1.001 85 V HN 0.447 8.637 8.190 0.000 0.000 0.424 86 K N 2.971 123.425 120.400 0.090 0.000 2.405 86 K HA 0.047 4.379 4.320 0.020 0.000 0.273 86 K C 0.997 177.668 176.600 0.118 0.000 1.116 86 K CA 0.494 56.855 56.287 0.123 0.000 1.155 86 K CB 0.946 33.512 32.500 0.110 0.000 0.858 86 K HN 0.742 8.992 8.250 0.000 0.000 0.477 87 V N 2.309 122.312 119.914 0.148 0.000 3.052 87 V HA 0.128 4.260 4.120 0.020 0.000 0.254 87 V C 0.383 176.549 176.094 0.121 0.000 1.100 87 V CA 1.445 63.813 62.300 0.113 0.000 1.112 87 V CB -0.482 31.399 31.823 0.097 0.000 0.738 87 V HN 0.992 9.182 8.190 0.000 0.000 0.469 88 E N -0.728 119.600 120.200 0.213 0.000 2.401 88 E HA 0.352 4.714 4.350 0.020 0.000 0.276 88 E C -1.603 175.247 176.600 0.417 0.000 1.184 88 E CA -0.480 56.065 56.400 0.242 0.000 0.902 88 E CB 0.929 30.710 29.700 0.136 0.000 1.356 88 E HN 0.360 8.720 8.360 0.000 0.000 0.420 89 E N 1.515 121.967 120.200 0.420 0.000 2.451 89 E HA 0.417 4.779 4.350 0.020 0.000 0.295 89 E C -1.957 174.916 176.600 0.456 0.000 0.966 89 E CA -0.455 56.194 56.400 0.416 0.000 0.808 89 E CB 1.029 30.861 29.700 0.221 0.000 1.242 89 E HN 0.437 8.797 8.360 0.000 0.000 0.412 90 F N 1.127 121.247 119.950 0.283 0.000 2.668 90 F HA 0.892 5.425 4.527 0.011 0.000 0.309 90 F C -1.515 174.413 175.800 0.214 0.000 1.117 90 F CA -0.725 57.403 58.000 0.213 0.000 0.951 90 F CB 0.976 40.104 39.000 0.213 0.000 1.323 90 F HN 0.434 8.734 8.300 0.000 0.000 0.451 91 A N 1.118 124.071 122.820 0.222 0.000 2.322 91 A HA 1.008 5.341 4.320 0.020 0.000 0.327 91 A C 0.168 177.892 177.584 0.233 0.000 1.134 91 A CA -0.545 51.525 52.037 0.056 0.000 0.831 91 A CB 0.737 19.749 19.000 0.020 0.000 1.288 91 A HN 2.650 10.800 8.150 0.000 0.000 0.472 92 G N -1.653 107.231 108.800 0.138 0.000 2.497 92 G HA2 0.483 4.455 3.960 0.020 0.000 0.686 92 G HA3 0.483 4.455 3.960 0.020 0.000 0.686 92 G C -0.055 175.034 174.900 0.316 0.000 1.288 92 G CA -0.209 45.021 45.100 0.217 0.000 0.899 92 G HN 2.123 10.413 8.290 0.000 0.000 0.608 93 A N 0.301 123.276 122.820 0.257 0.000 3.159 93 A HA 0.525 4.857 4.320 0.020 0.000 0.301 93 A C 0.623 178.350 177.584 0.237 0.000 1.271 93 A CA 0.064 52.263 52.037 0.270 0.000 0.998 93 A CB -0.303 18.798 19.000 0.168 0.000 1.101 93 A HN 0.854 9.004 8.150 0.000 0.000 0.610 94 N N 1.418 120.305 118.700 0.313 0.000 2.508 94 N HA 0.275 5.027 4.740 0.020 0.000 0.253 94 N C 1.141 176.754 175.510 0.173 0.000 1.145 94 N CA 0.547 53.718 53.050 0.203 0.000 0.973 94 N CB 0.967 39.552 38.487 0.162 0.000 1.305 94 N HN 0.374 8.754 8.380 0.000 0.000 0.506 95 A N 4.038 126.923 122.820 0.108 0.000 1.908 95 A HA -0.201 4.131 4.320 0.020 0.000 0.218 95 A C 2.091 179.700 177.584 0.041 0.000 1.181 95 A CA 1.498 53.574 52.037 0.066 0.000 0.627 95 A CB -0.241 18.788 19.000 0.049 0.000 0.818 95 A HN 0.612 8.762 8.150 0.000 0.000 0.445 96 K N -0.206 120.209 120.400 0.025 0.000 2.057 96 K HA -0.103 4.230 4.320 0.020 0.000 0.206 96 K C 2.044 178.623 176.600 -0.034 0.000 1.050 96 K CA 1.629 57.914 56.287 -0.003 0.000 0.935 96 K CB -0.321 32.171 32.500 -0.012 0.000 0.715 96 K HN 0.271 8.521 8.250 0.000 0.000 0.439 97 R N 0.093 120.555 120.500 -0.063 0.000 2.083 97 R HA -0.086 4.266 4.340 0.020 0.000 0.237 97 R C 2.155 178.398 176.300 -0.095 0.000 1.137 97 R CA 1.449 57.435 56.100 -0.190 0.000 0.951 97 R CB -0.860 29.188 30.300 -0.422 0.000 0.851 97 R HN 0.300 8.570 8.270 0.000 0.000 0.434 98 L N 1.023 122.309 121.223 0.105 0.000 2.042 98 L HA -0.170 4.182 4.340 0.020 0.000 0.210 98 L C 1.957 178.842 176.870 0.026 0.000 1.076 98 L CA 2.040 56.972 54.840 0.155 0.000 0.749 98 L CB -0.645 41.406 42.059 -0.014 0.000 0.893 98 L HN 0.320 8.550 8.230 0.000 0.000 0.432 99 E N -1.158 119.047 120.200 0.007 0.000 2.152 99 E HA -0.213 4.149 4.350 0.020 0.000 0.192 99 E C 1.652 178.220 176.600 -0.053 0.000 0.983 99 E CA 1.020 57.428 56.400 0.013 0.000 0.818 99 E CB 0.032 29.764 29.700 0.055 0.000 0.758 99 E HN 0.535 8.895 8.360 0.000 0.000 0.467 100 D N 0.043 120.395 120.400 -0.081 0.000 2.104 100 D HA -0.156 4.496 4.640 0.020 0.000 0.194 100 D C 2.034 178.221 176.300 -0.189 0.000 0.994 100 D CA 1.226 55.154 54.000 -0.120 0.000 0.830 100 D CB -0.219 40.500 40.800 -0.136 0.000 0.959 100 D HN 0.091 8.461 8.370 0.000 0.000 0.452 101 V N 1.141 120.900 119.914 -0.259 0.000 2.295 101 V HA -0.217 3.915 4.120 0.020 0.000 0.246 101 V C 2.557 178.410 176.094 -0.401 0.000 1.049 101 V CA 1.176 63.218 62.300 -0.430 0.000 1.024 101 V CB -0.397 30.930 31.823 -0.825 0.000 0.648 101 V HN 0.193 8.383 8.190 0.000 0.000 0.447 102 I N -0.248 120.135 120.570 -0.312 0.000 2.179 102 I HA -0.275 3.907 4.170 0.020 0.000 0.242 102 I C 2.605 178.439 176.117 -0.471 0.000 1.088 102 I CA 1.900 63.011 61.300 -0.315 0.000 1.357 102 I CB -0.397 37.431 38.000 -0.286 0.000 1.051 102 I HN 0.266 8.476 8.210 0.000 0.000 0.409 103 K N 1.190 121.330 120.400 -0.433 0.000 2.026 103 K HA -0.169 4.163 4.320 0.020 0.000 0.208 103 K C 2.160 178.630 176.600 -0.216 0.000 1.048 103 K CA 1.609 57.682 56.287 -0.355 0.000 0.929 103 K CB -0.159 32.266 32.500 -0.126 0.000 0.713 103 K HN 0.287 8.537 8.250 0.000 0.000 0.439 104 A N 0.587 123.299 122.820 -0.181 0.000 2.067 104 A HA -0.096 4.236 4.320 0.020 0.000 0.219 104 A C 0.928 178.435 177.584 -0.128 0.000 1.158 104 A CA 1.617 53.574 52.037 -0.134 0.000 0.661 104 A CB -0.304 18.618 19.000 -0.131 0.000 0.801 104 A HN 0.488 8.638 8.150 0.000 0.000 0.452 105 N N -1.143 117.460 118.700 -0.162 0.000 2.282 105 N HA 0.333 5.085 4.740 0.020 0.000 0.240 105 N C 0.078 175.526 175.510 -0.103 0.000 1.182 105 N CA -0.191 52.790 53.050 -0.116 0.000 0.874 105 N CB 0.690 39.108 38.487 -0.115 0.000 1.126 105 N HN 0.591 8.971 8.380 0.000 0.000 0.516 106 I N 0.000 120.484 120.570 -0.143 0.000 2.984 106 I HA 0.000 4.182 4.170 0.020 0.000 0.288 106 I CA 0.000 61.224 61.300 -0.127 0.000 1.566 106 I CB 0.000 37.875 38.000 -0.208 0.000 1.214 106 I HN 0.000 8.210 8.210 0.000 0.000 0.494