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 2dn8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTCV FEKENDPTVL RSPSAGKLTQ YTVEDGGHVE AGSSYAEMEV DATA SEQUENCE MKMIMTLNVQ ERGRVKYIKR PGAVLEAGCV VARLELDDPS KVHPSGPSSG 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N 2.109 117.807 115.700 -0.003 0.000 2.333 2 S HA 0.130 4.598 4.470 -0.004 0.000 0.250 2 S C 0.791 175.388 174.600 -0.004 0.000 0.959 2 S CA -0.376 57.822 58.200 -0.004 0.000 1.037 2 S CB 0.754 63.952 63.200 -0.003 0.000 1.215 2 S HN 0.484 8.792 8.310 -0.003 0.000 0.410 3 S N 4.221 119.918 115.700 -0.004 0.000 2.335 3 S HA 0.233 4.701 4.470 -0.004 0.000 0.217 3 S C 0.573 175.170 174.600 -0.004 0.000 1.032 3 S CA 0.442 58.639 58.200 -0.004 0.000 0.985 3 S CB 0.012 63.209 63.200 -0.004 0.000 0.896 3 S HN 0.436 8.744 8.310 -0.004 0.000 0.445 4 G N 0.897 109.694 108.800 -0.005 0.000 2.528 4 G HA2 -0.063 3.894 3.960 -0.005 0.000 0.681 4 G HA3 -0.063 3.894 3.960 -0.004 0.000 0.681 4 G C -1.989 172.908 174.900 -0.006 0.000 1.340 4 G CA -0.438 44.659 45.100 -0.005 0.000 0.855 4 G HN -0.272 8.015 8.290 -0.005 0.000 0.649 5 S N -0.206 115.491 115.700 -0.006 0.000 2.597 5 S HA 0.340 4.806 4.470 -0.007 0.000 0.274 5 S C -0.915 173.680 174.600 -0.008 0.000 1.132 5 S CA -0.031 58.164 58.200 -0.007 0.000 0.835 5 S CB 1.555 64.749 63.200 -0.009 0.000 1.092 5 S HN -0.162 8.145 8.310 -0.006 0.000 0.457 6 S N -0.147 115.547 115.700 -0.009 0.000 2.587 6 S HA 0.848 5.312 4.470 -0.010 0.000 0.269 6 S C -1.773 172.820 174.600 -0.012 0.000 1.154 6 S CA 0.047 58.241 58.200 -0.009 0.000 0.824 6 S CB 1.292 64.488 63.200 -0.007 0.000 1.118 6 S HN 0.455 8.759 8.310 -0.009 0.000 0.462 7 G N 1.198 109.990 108.800 -0.013 0.000 2.488 7 G HA2 0.470 4.422 3.960 -0.013 0.000 0.301 7 G HA3 0.470 4.418 3.960 -0.019 0.000 0.301 7 G C -2.151 172.740 174.900 -0.016 0.000 1.339 7 G CA -0.658 44.432 45.100 -0.015 0.000 0.803 7 G HN 0.462 8.745 8.290 -0.012 0.000 0.482 8 T N -1.193 113.350 114.554 -0.018 0.000 2.943 8 T HA 0.143 4.486 4.350 -0.012 0.000 0.284 8 T C -1.035 173.647 174.700 -0.029 0.000 1.015 8 T CA -0.553 61.537 62.100 -0.017 0.000 1.042 8 T CB 1.367 70.228 68.868 -0.012 0.000 1.055 8 T HN -0.111 8.117 8.240 -0.020 0.000 0.500 9 C N 3.986 123.272 119.300 -0.023 0.000 2.492 9 C HA 0.271 4.688 4.460 -0.071 0.000 0.284 9 C C -0.995 173.982 174.990 -0.022 0.000 1.082 9 C CA -0.240 58.753 59.018 -0.040 0.000 1.555 9 C CB -0.377 27.347 27.740 -0.027 0.000 1.798 9 C HN 0.235 8.459 8.230 -0.010 0.000 0.413 10 V N 3.558 123.448 119.914 -0.040 0.000 2.581 10 V HA 0.158 4.311 4.120 0.055 0.000 0.303 10 V C -0.724 175.361 176.094 -0.014 0.000 1.041 10 V CA -0.489 61.816 62.300 0.009 0.000 0.907 10 V CB 1.287 33.118 31.823 0.013 0.000 0.994 10 V HN -0.032 8.119 8.190 -0.066 0.000 0.442 11 F N 4.605 124.554 119.950 -0.001 0.000 2.450 11 F HA 0.213 4.739 4.527 -0.001 0.000 0.332 11 F C -0.406 175.393 175.800 -0.002 0.000 1.093 11 F CA -0.527 57.473 58.000 -0.001 0.000 1.003 11 F CB 1.850 40.849 39.000 -0.001 0.000 1.151 11 F HN 0.087 8.531 8.300 0.239 0.000 0.474 12 E N 4.404 124.813 120.200 0.349 0.000 2.274 12 E HA 0.124 4.566 4.350 0.154 0.000 0.269 12 E C -1.204 175.507 176.600 0.184 0.000 0.891 12 E CA 0.042 56.554 56.400 0.188 0.000 0.784 12 E CB 2.295 32.051 29.700 0.093 0.000 1.225 12 E HN 0.184 8.791 8.360 0.410 0.000 0.412 13 K N 4.618 125.085 120.400 0.112 0.000 2.183 13 K HA 0.060 4.440 4.320 0.101 0.000 0.272 13 K C -0.559 176.069 176.600 0.048 0.000 1.113 13 K CA 0.448 56.777 56.287 0.071 0.000 0.949 13 K CB 0.119 32.629 32.500 0.017 0.000 1.365 13 K HN 0.432 8.731 8.250 0.082 0.000 0.420 14 E N 3.053 123.284 120.200 0.051 0.000 2.656 14 E HA 0.102 4.465 4.350 0.023 0.000 0.395 14 E C -2.043 174.574 176.600 0.027 0.000 1.028 14 E CA 0.633 57.051 56.400 0.031 0.000 0.728 14 E CB 0.597 30.312 29.700 0.026 0.000 1.577 14 E HN 0.250 8.651 8.360 0.069 0.000 0.384 15 N N 3.439 122.152 118.700 0.023 0.000 2.747 15 N HA 0.085 4.832 4.740 0.012 0.000 0.262 15 N C -2.213 173.303 175.510 0.009 0.000 1.261 15 N CA -0.351 52.709 53.050 0.017 0.000 0.809 15 N CB 1.219 39.722 38.487 0.027 0.000 1.450 15 N HN -0.242 8.151 8.380 0.021 0.000 0.560 16 D N 2.591 122.992 120.400 0.001 0.000 2.368 16 D HA 0.064 4.703 4.640 -0.003 0.000 0.240 16 D C 0.286 176.581 176.300 -0.008 0.000 1.169 16 D CA -1.294 52.703 54.000 -0.005 0.000 0.906 16 D CB 0.817 41.610 40.800 -0.011 0.000 1.187 16 D HN -0.012 8.357 8.370 -0.002 0.000 0.435 17 P HA 0.067 4.482 4.420 -0.008 0.000 0.241 17 P C -1.106 176.181 177.300 -0.022 0.000 1.191 17 P CA 0.851 63.944 63.100 -0.012 0.000 0.771 17 P CB 0.374 32.067 31.700 -0.010 0.000 0.929 18 T N -4.908 109.631 114.554 -0.026 0.000 3.275 18 T HA 0.103 4.426 4.350 -0.045 0.000 0.265 18 T C -1.626 173.046 174.700 -0.047 0.000 0.978 18 T CA -0.927 61.150 62.100 -0.038 0.000 0.923 18 T CB 0.200 69.048 68.868 -0.034 0.000 1.126 18 T HN -0.221 7.944 8.240 -0.022 0.061 0.538 19 V N 1.343 121.232 119.914 -0.041 0.000 2.841 19 V HA 0.211 4.294 4.120 -0.061 0.000 0.310 19 V C -2.365 173.705 176.094 -0.040 0.000 1.090 19 V CA -1.796 60.477 62.300 -0.045 0.000 0.930 19 V CB 2.727 34.533 31.823 -0.028 0.000 1.014 19 V HN -0.572 7.534 8.190 -0.032 0.065 0.425 20 L N 7.865 129.058 121.223 -0.051 0.000 2.387 20 L HA 0.364 4.708 4.340 0.006 0.000 0.259 20 L C -1.247 175.635 176.870 0.019 0.000 1.050 20 L CA -1.274 53.558 54.840 -0.014 0.000 0.922 20 L CB -0.526 41.495 42.059 -0.064 0.000 1.280 20 L HN 0.778 8.967 8.230 -0.069 0.000 0.449 21 R N 1.384 121.895 120.500 0.019 0.000 2.577 21 R HA 0.336 4.789 4.340 0.008 -0.108 0.269 21 R C -0.353 175.965 176.300 0.030 0.000 1.084 21 R CA -0.547 55.562 56.100 0.016 0.000 1.163 21 R CB 1.030 31.334 30.300 0.007 0.000 1.100 21 R HN 0.067 8.346 8.270 0.015 0.000 0.547 22 S N 0.476 116.185 115.700 0.016 0.000 2.474 22 S HA 0.367 4.853 4.470 0.027 0.000 0.276 22 S C -0.494 174.107 174.600 0.001 0.000 1.227 22 S CA -2.876 55.332 58.200 0.013 0.000 1.050 22 S CB 0.744 63.946 63.200 0.003 0.000 0.939 22 S HN 0.143 8.409 8.310 0.006 0.047 0.490 23 P HA 0.202 4.616 4.420 -0.010 0.000 0.231 23 P C -0.484 176.806 177.300 -0.017 0.000 1.168 23 P CA 0.445 63.541 63.100 -0.006 0.000 0.779 23 P CB 0.401 32.101 31.700 0.001 0.000 0.844 24 S N -2.783 112.908 115.700 -0.015 0.000 2.547 24 S HA 0.113 4.568 4.470 -0.025 0.000 0.270 24 S C -2.127 172.463 174.600 -0.017 0.000 1.150 24 S CA -1.118 57.070 58.200 -0.019 0.000 0.850 24 S CB 1.960 65.148 63.200 -0.019 0.000 1.118 24 S HN -0.816 7.454 8.310 -0.010 0.034 0.461 25 A N 0.748 123.557 122.820 -0.018 0.000 2.433 25 A HA -0.191 4.098 4.320 -0.014 0.023 0.250 25 A C -0.762 176.814 177.584 -0.013 0.000 1.113 25 A CA 0.860 52.888 52.037 -0.015 0.000 0.794 25 A CB 0.512 19.503 19.000 -0.016 0.000 1.067 25 A HN 0.313 8.450 8.150 -0.021 0.000 0.510 26 G N -2.034 106.759 108.800 -0.010 0.000 2.591 26 G HA2 -0.025 3.995 3.960 -0.010 0.000 0.104 26 G HA3 -0.025 3.888 3.960 -0.011 0.041 0.104 26 G C -2.601 172.296 174.900 -0.005 0.000 1.097 26 G CA 0.829 45.923 45.100 -0.009 0.000 1.076 26 G HN 0.448 8.647 8.290 -0.009 0.086 0.485 27 K N 0.115 120.514 120.400 -0.002 0.000 2.670 27 K HA 0.188 4.587 4.320 0.006 -0.075 0.274 27 K C -1.303 175.305 176.600 0.013 0.000 1.068 27 K CA -0.342 55.948 56.287 0.005 0.000 0.967 27 K CB 2.820 35.321 32.500 0.003 0.000 1.297 27 K HN -0.015 8.303 8.250 -0.005 -0.071 0.477 28 L N 7.484 128.722 121.223 0.025 0.000 2.525 28 L HA -0.128 4.240 4.340 0.047 0.000 0.278 28 L C -0.194 176.716 176.870 0.066 0.000 1.218 28 L CA 0.774 55.648 54.840 0.055 0.000 0.878 28 L CB 0.879 42.978 42.059 0.067 0.000 1.127 28 L HN 0.227 8.469 8.230 0.020 0.000 0.492 29 T N 3.647 118.242 114.554 0.068 0.000 3.311 29 T HA 0.118 4.481 4.350 0.022 0.000 0.239 29 T C -0.531 174.172 174.700 0.005 0.000 0.976 29 T CA 0.427 62.542 62.100 0.025 0.000 1.283 29 T CB 1.487 70.348 68.868 -0.012 0.000 1.113 29 T HN 0.310 8.596 8.240 0.077 0.000 0.392 30 Q N -1.988 117.802 119.800 -0.017 0.000 2.832 30 Q HA 0.167 4.360 4.340 -0.245 0.000 0.322 30 Q C -2.703 173.255 176.000 -0.069 0.000 0.842 30 Q CA -0.679 54.993 55.803 -0.217 0.000 0.780 30 Q CB 1.738 30.224 28.738 -0.420 0.000 1.411 30 Q HN -0.554 7.723 8.270 0.012 0.000 0.490 31 Y N -5.312 114.980 120.300 -0.014 0.000 2.602 31 Y HA 0.418 5.102 4.550 0.134 -0.054 0.330 31 Y C -0.582 175.333 175.900 0.026 0.000 1.114 31 Y CA -2.491 55.654 58.100 0.075 0.000 1.182 31 Y CB 2.244 40.756 38.460 0.087 0.000 1.305 31 Y HN -0.008 7.375 8.280 -1.496 0.000 0.502 32 T N -3.135 111.594 114.554 0.292 0.000 3.085 32 T HA 0.112 4.544 4.350 0.135 0.000 0.264 32 T C -0.644 174.182 174.700 0.211 0.000 1.019 32 T CA -0.124 62.085 62.100 0.182 0.000 0.910 32 T CB 0.250 69.174 68.868 0.092 0.000 1.059 32 T HN 0.559 8.870 8.240 0.323 0.123 0.542 33 V N -2.108 117.972 119.914 0.278 0.000 3.007 33 V HA 0.372 4.571 4.120 0.132 0.000 0.311 33 V C -1.823 174.290 176.094 0.032 0.000 1.120 33 V CA -3.242 59.151 62.300 0.155 0.000 0.980 33 V CB 2.875 34.782 31.823 0.141 0.000 1.033 33 V HN -0.917 7.457 8.190 0.395 0.053 0.429 34 E N 1.424 121.617 120.200 -0.012 0.000 2.405 34 E HA -0.097 4.129 4.350 -0.206 0.000 0.253 34 E C -0.802 175.700 176.600 -0.164 0.000 1.257 34 E CA -0.765 55.567 56.400 -0.114 0.000 0.960 34 E CB 0.800 30.479 29.700 -0.034 0.000 1.077 34 E HN -0.154 8.224 8.360 0.030 0.000 0.512 35 D N 1.323 121.618 120.400 -0.174 0.000 2.571 35 D HA -0.215 4.321 4.640 -0.173 0.000 0.231 35 D C 0.694 176.954 176.300 -0.067 0.000 1.133 35 D CA 1.940 55.862 54.000 -0.130 0.000 0.862 35 D CB 0.356 41.103 40.800 -0.088 0.000 1.179 35 D HN 0.031 8.303 8.370 -0.164 0.000 0.474 36 G N 0.940 109.707 108.800 -0.056 0.000 2.416 36 G HA2 -0.392 3.620 3.960 -0.039 0.000 0.301 36 G HA3 -0.392 3.556 3.960 -0.021 0.000 0.301 36 G C -0.105 174.794 174.900 -0.003 0.000 0.985 36 G CA 0.466 45.548 45.100 -0.030 0.000 0.934 36 G HN 0.289 8.541 8.290 -0.064 0.000 0.513 37 G N -2.847 105.949 108.800 -0.007 0.000 2.380 37 G HA2 -0.187 3.803 3.960 0.050 0.000 0.242 37 G HA3 -0.187 3.838 3.960 0.037 -0.043 0.242 37 G C -2.037 172.908 174.900 0.075 0.000 1.298 37 G CA -0.622 44.501 45.100 0.039 0.000 0.878 37 G HN -0.521 7.737 8.290 -0.035 0.011 0.542 38 H N 4.417 123.489 119.070 0.003 0.000 2.473 38 H HA 0.753 5.539 4.556 -0.002 -0.231 0.327 38 H C -0.480 174.862 175.328 0.023 0.000 1.105 38 H CA -0.800 55.252 56.048 0.006 0.000 1.280 38 H CB 1.769 31.532 29.762 0.002 0.000 1.450 38 H HN 0.001 8.400 8.280 0.198 0.000 0.492 39 V N 1.912 121.652 119.914 -0.290 0.000 3.103 39 V HA 0.429 4.595 4.120 0.077 0.000 0.311 39 V C -1.744 174.201 176.094 -0.248 0.000 1.322 39 V CA -2.916 59.319 62.300 -0.108 0.000 1.063 39 V CB 2.779 34.604 31.823 0.004 0.000 1.090 39 V HN 0.216 8.078 8.190 -0.547 0.000 0.462 40 E N -0.691 119.472 120.200 -0.062 0.000 2.227 40 E HA 0.214 4.513 4.350 -0.086 0.000 0.268 40 E C -0.745 175.839 176.600 -0.027 0.000 0.990 40 E CA -2.646 53.730 56.400 -0.041 0.000 0.856 40 E CB 2.758 32.472 29.700 0.023 0.000 1.159 40 E HN -0.100 8.261 8.360 0.002 0.000 0.401 41 A N 1.577 124.383 122.820 -0.023 0.000 2.535 41 A HA -0.221 4.115 4.320 -0.010 -0.022 0.290 41 A C 0.083 177.673 177.584 0.011 0.000 1.270 41 A CA 1.737 53.770 52.037 -0.007 0.000 0.937 41 A CB -1.697 17.299 19.000 -0.007 0.000 1.096 41 A HN 0.571 8.707 8.150 -0.022 0.000 0.534 42 G N 3.791 112.605 108.800 0.023 0.000 2.705 42 G HA2 -0.201 3.777 3.960 0.029 0.000 0.193 42 G HA3 -0.201 3.772 3.960 0.022 0.000 0.193 42 G C -0.149 174.771 174.900 0.034 0.000 1.015 42 G CA -0.326 44.791 45.100 0.028 0.000 0.743 42 G HN -0.100 8.209 8.290 0.031 0.000 0.476 43 S N 2.023 117.746 115.700 0.039 0.000 2.580 43 S HA 0.059 4.551 4.470 0.036 0.000 0.266 43 S C -0.695 173.945 174.600 0.066 0.000 1.354 43 S CA 0.811 59.039 58.200 0.047 0.000 1.008 43 S CB 0.863 64.093 63.200 0.050 0.000 0.898 43 S HN 0.009 8.220 8.310 0.031 0.118 0.555 44 S N -0.347 115.383 115.700 0.050 0.000 2.499 44 S HA 0.477 5.121 4.470 -0.000 -0.174 0.279 44 S C 0.277 174.927 174.600 0.083 0.000 1.219 44 S CA 0.062 58.273 58.200 0.019 0.000 1.062 44 S CB 1.283 64.468 63.200 -0.025 0.000 0.978 44 S HN 0.234 8.569 8.310 0.041 0.000 0.489 45 Y N 1.186 121.519 120.300 0.055 0.000 2.430 45 Y HA 0.546 5.145 4.550 0.080 0.000 0.254 45 Y C -2.306 173.677 175.900 0.139 0.000 1.088 45 Y CA -1.316 56.833 58.100 0.082 0.000 1.267 45 Y CB 2.188 40.683 38.460 0.059 0.000 1.204 45 Y HN 0.651 8.826 8.280 -0.175 0.000 0.515 46 A N -2.722 119.749 122.820 -0.581 0.000 2.536 46 A HA 0.307 4.621 4.320 -0.010 0.000 0.293 46 A C -2.908 174.483 177.584 -0.322 0.000 1.119 46 A CA -0.099 51.733 52.037 -0.341 0.000 0.654 46 A CB 2.303 21.130 19.000 -0.287 0.000 1.291 46 A HN -0.661 7.025 8.150 -0.774 0.000 0.439 47 E N -3.997 116.114 120.200 -0.149 0.000 2.446 47 E HA 0.885 5.221 4.350 -0.151 -0.077 0.267 47 E C -1.294 175.269 176.600 -0.062 0.000 0.955 47 E CA -1.659 54.675 56.400 -0.111 0.000 0.842 47 E CB 5.559 35.216 29.700 -0.071 0.000 1.504 47 E HN -0.291 8.038 8.360 -0.052 0.000 0.438 48 M N -5.418 114.153 119.600 -0.048 0.000 2.833 48 M HA 0.469 5.066 4.480 -0.011 -0.124 0.270 48 M C -2.610 173.676 176.300 -0.023 0.000 1.209 48 M CA -0.369 54.916 55.300 -0.026 0.000 0.826 48 M CB 4.763 37.347 32.600 -0.027 0.000 1.657 48 M HN 0.515 8.774 8.290 -0.052 0.000 0.492 49 E N 1.702 121.893 120.200 -0.015 0.000 2.185 49 E HA 0.751 5.288 4.350 -0.017 -0.197 0.261 49 E C -2.035 174.558 176.600 -0.012 0.000 0.879 49 E CA -1.370 55.022 56.400 -0.014 0.000 0.756 49 E CB 3.163 32.856 29.700 -0.012 0.000 1.152 49 E HN 0.082 8.416 8.360 -0.010 0.020 0.416 50 V N 5.404 125.310 119.914 -0.014 0.000 2.841 50 V HA 0.422 4.535 4.120 -0.011 0.000 0.310 50 V C -0.927 175.160 176.094 -0.012 0.000 1.090 50 V CA -1.964 60.328 62.300 -0.013 0.000 0.930 50 V CB 3.335 35.150 31.823 -0.014 0.000 1.014 50 V HN 1.167 9.241 8.190 -0.015 0.107 0.425 51 M N 6.709 126.302 119.600 -0.011 0.000 2.393 51 M HA -0.309 4.165 4.480 -0.009 0.000 0.201 51 M C -1.003 175.291 176.300 -0.010 0.000 0.403 51 M CA 1.562 56.856 55.300 -0.010 0.000 0.471 51 M CB -1.708 30.885 32.600 -0.011 0.000 1.669 51 M HN 0.483 8.767 8.290 -0.011 0.000 0.864 52 K N -7.741 112.653 120.400 -0.010 0.000 3.160 52 K HA -0.442 3.873 4.320 -0.009 0.000 0.280 52 K C -1.596 174.998 176.600 -0.011 0.000 1.154 52 K CA 1.434 57.716 56.287 -0.009 0.000 0.822 52 K CB -1.530 30.965 32.500 -0.008 0.000 1.239 52 K HN 0.149 8.385 8.250 -0.010 0.008 0.489 53 M N -1.721 117.872 119.600 -0.012 0.000 2.393 53 M HA 0.210 4.682 4.480 -0.013 0.000 0.299 53 M C -1.772 174.518 176.300 -0.016 0.000 1.103 53 M CA -1.112 54.180 55.300 -0.014 0.000 0.910 53 M CB 3.861 36.453 32.600 -0.013 0.000 1.659 53 M HN 0.009 8.120 8.290 -0.012 0.172 0.445 54 I N 3.378 123.937 120.570 -0.018 0.000 2.312 54 I HA 0.548 4.914 4.170 -0.023 -0.210 0.291 54 I C -0.684 175.418 176.117 -0.026 0.000 1.031 54 I CA -1.620 59.667 61.300 -0.022 0.000 1.293 54 I CB -0.827 37.159 38.000 -0.023 0.000 1.403 54 I HN 0.329 8.529 8.210 -0.017 0.000 0.484 55 M N 8.538 128.120 119.600 -0.031 0.000 2.456 55 M HA 0.434 4.896 4.480 -0.031 0.000 0.324 55 M C -1.572 174.696 176.300 -0.053 0.000 1.124 55 M CA -1.232 54.047 55.300 -0.035 0.000 0.959 55 M CB 3.839 36.421 32.600 -0.031 0.000 1.692 55 M HN 0.856 9.020 8.290 -0.031 0.108 0.444 56 T N 5.276 119.796 114.554 -0.055 0.000 2.904 56 T HA -0.036 4.349 4.350 -0.096 -0.093 0.290 56 T C -0.826 173.808 174.700 -0.110 0.000 1.018 56 T CA 0.598 62.650 62.100 -0.081 0.000 1.075 56 T CB 0.849 69.683 68.868 -0.058 0.000 0.986 56 T HN 0.126 8.341 8.240 -0.042 0.000 0.523 57 L N 4.736 125.837 121.223 -0.203 0.000 2.319 57 L HA 0.329 4.585 4.340 -0.141 0.000 0.281 57 L C -1.946 174.771 176.870 -0.255 0.000 1.005 57 L CA -1.092 53.583 54.840 -0.275 0.000 0.828 57 L CB 2.053 43.824 42.059 -0.481 0.000 1.227 57 L HN 1.000 8.999 8.230 -0.244 0.085 0.415 58 N N 2.614 121.290 118.700 -0.041 0.000 2.459 58 N HA 0.716 5.670 4.740 0.079 -0.167 0.288 58 N C -0.810 174.824 175.510 0.206 0.000 1.186 58 N CA -1.819 51.276 53.050 0.076 0.000 0.917 58 N CB 2.214 40.727 38.487 0.043 0.000 1.219 58 N HN 0.135 8.505 8.380 -0.015 0.000 0.525 59 V N -3.758 116.278 119.914 0.204 0.000 2.546 59 V HA 0.177 4.404 4.120 0.179 0.000 0.284 59 V C 0.099 176.231 176.094 0.064 0.000 1.050 59 V CA -1.846 60.538 62.300 0.140 0.000 0.981 59 V CB 1.112 32.976 31.823 0.068 0.000 0.990 59 V HN -0.263 8.024 8.190 0.163 0.000 0.474 60 Q N 2.790 122.617 119.800 0.044 0.000 2.230 60 Q HA -0.210 4.148 4.340 0.031 0.000 0.202 60 Q C -0.177 175.828 176.000 0.007 0.000 0.963 60 Q CA 1.799 57.617 55.803 0.025 0.000 0.866 60 Q CB 0.483 29.234 28.738 0.021 0.000 0.931 60 Q HN 0.490 8.786 8.270 0.043 0.000 0.452 61 E N -2.187 118.008 120.200 -0.007 0.000 2.311 61 E HA 0.122 4.463 4.350 -0.014 0.000 0.281 61 E C -1.525 175.047 176.600 -0.048 0.000 0.905 61 E CA -1.282 55.105 56.400 -0.021 0.000 0.778 61 E CB 1.645 31.333 29.700 -0.020 0.000 1.240 61 E HN -0.560 7.772 8.360 -0.012 0.021 0.410 62 R N 2.213 122.678 120.500 -0.058 0.000 2.655 62 R HA -0.290 3.969 4.340 -0.135 0.000 0.266 62 R C -0.224 175.990 176.300 -0.144 0.000 0.981 62 R CA 1.051 57.079 56.100 -0.120 0.000 1.098 62 R CB 0.290 30.524 30.300 -0.109 0.000 0.928 62 R HN 0.294 8.540 8.270 -0.039 0.000 0.425 63 G N 0.402 109.052 108.800 -0.249 0.000 2.513 63 G HA2 -0.032 3.853 3.960 -0.125 0.000 0.182 63 G HA3 -0.032 3.856 3.960 -0.119 0.000 0.182 63 G C -2.921 171.860 174.900 -0.198 0.000 1.190 63 G CA -0.050 44.942 45.100 -0.180 0.000 0.987 63 G HN -0.424 7.631 8.290 -0.392 0.000 0.479 64 R N 0.417 120.855 120.500 -0.103 0.000 2.451 64 R HA 0.627 5.133 4.340 -0.053 -0.198 0.307 64 R C -0.385 175.851 176.300 -0.107 0.000 0.965 64 R CA -0.845 55.217 56.100 -0.064 0.000 0.865 64 R CB 2.870 33.166 30.300 -0.007 0.000 1.174 64 R HN -0.326 7.973 8.270 -0.090 -0.083 0.455 65 V N 4.772 124.614 119.914 -0.121 0.000 2.607 65 V HA 0.113 4.058 4.120 -0.292 0.000 0.289 65 V C -1.577 174.445 176.094 -0.120 0.000 1.053 65 V CA 0.049 62.224 62.300 -0.208 0.000 0.996 65 V CB 1.232 32.897 31.823 -0.263 0.000 0.995 65 V HN 0.918 8.973 8.190 -0.077 0.088 0.476 66 K N 4.772 125.094 120.400 -0.129 0.000 2.501 66 K HA 0.203 4.498 4.320 -0.042 0.000 0.252 66 K C -2.296 174.309 176.600 0.008 0.000 0.934 66 K CA -1.790 54.466 56.287 -0.051 0.000 0.797 66 K CB 4.287 36.756 32.500 -0.052 0.000 1.270 66 K HN -0.112 8.018 8.250 -0.201 0.000 0.431 67 Y N 5.139 125.382 120.300 -0.094 0.000 2.359 67 Y HA -0.043 4.525 4.550 0.030 0.000 0.334 67 Y C -0.232 175.662 175.900 -0.009 0.000 1.058 67 Y CA 1.446 59.536 58.100 -0.017 0.000 1.244 67 Y CB 0.625 39.077 38.460 -0.014 0.000 1.187 67 Y HN 0.365 8.722 8.280 0.128 0.000 0.510 68 I N 5.458 125.964 120.570 -0.107 0.000 3.443 68 I HA 0.037 4.211 4.170 0.008 0.000 0.277 68 I C -0.414 175.670 176.117 -0.056 0.000 1.169 68 I CA 1.456 62.724 61.300 -0.053 0.000 1.419 68 I CB 1.450 39.408 38.000 -0.070 0.000 1.331 68 I HN -0.004 8.030 8.210 -0.294 0.000 0.458 69 K N 0.156 120.451 120.400 -0.175 0.000 2.276 69 K HA 0.056 4.354 4.320 -0.036 0.000 0.283 69 K C -0.523 176.057 176.600 -0.033 0.000 1.044 69 K CA -1.244 54.977 56.287 -0.110 0.000 0.944 69 K CB 0.148 32.572 32.500 -0.128 0.000 1.012 69 K HN -0.846 7.225 8.250 -0.299 0.000 0.472 70 R N 2.878 123.434 120.500 0.094 0.000 2.697 70 R HA -0.075 4.449 4.340 0.307 0.000 0.265 70 R C -1.798 174.676 176.300 0.289 0.000 1.009 70 R CA -0.526 55.701 56.100 0.212 0.000 1.099 70 R CB -0.363 30.012 30.300 0.126 0.000 0.965 70 R HN 0.160 8.466 8.270 0.061 0.000 0.428 71 P HA -0.099 4.594 4.420 0.455 0.000 0.276 71 P C -0.257 177.135 177.300 0.154 0.000 1.264 71 P CA -0.215 63.094 63.100 0.349 0.000 0.769 71 P CB 0.145 31.960 31.700 0.192 0.000 0.840 72 G N 2.448 111.321 108.800 0.122 0.000 2.155 72 G HA2 -0.285 3.819 3.960 0.050 0.000 0.135 72 G HA3 -0.285 3.707 3.960 0.054 0.000 0.135 72 G C -1.128 173.802 174.900 0.050 0.000 1.023 72 G CA -0.260 44.879 45.100 0.065 0.000 0.688 72 G HN 0.216 8.592 8.290 0.144 0.000 0.499 73 A N -0.482 122.370 122.820 0.053 0.000 2.239 73 A HA 0.281 4.618 4.320 0.027 0.000 0.303 73 A C -0.887 176.708 177.584 0.018 0.000 1.114 73 A CA -1.266 50.789 52.037 0.029 0.000 0.871 73 A CB 1.483 20.495 19.000 0.019 0.000 1.201 73 A HN -0.179 8.013 8.150 0.070 0.000 0.506 74 V N 1.151 121.070 119.914 0.009 0.000 2.348 74 V HA 0.095 4.218 4.120 0.005 0.000 0.270 74 V C -1.493 174.601 176.094 -0.001 0.000 1.037 74 V CA -0.600 61.702 62.300 0.004 0.000 0.872 74 V CB 1.084 32.908 31.823 0.002 0.000 1.002 74 V HN -0.012 8.182 8.190 0.007 0.000 0.464 75 L N 8.825 130.047 121.223 -0.001 0.000 2.319 75 L HA 0.118 4.454 4.340 -0.007 0.000 0.280 75 L C -0.996 175.869 176.870 -0.008 0.000 1.099 75 L CA -0.053 54.784 54.840 -0.005 0.000 0.828 75 L CB 0.491 42.548 42.059 -0.003 0.000 1.150 75 L HN 0.377 8.608 8.230 0.001 0.000 0.442 76 E N 3.772 123.966 120.200 -0.010 0.000 2.336 76 E HA 0.164 4.505 4.350 -0.013 0.000 0.267 76 E C -1.944 174.646 176.600 -0.017 0.000 0.906 76 E CA -1.762 54.630 56.400 -0.013 0.000 0.781 76 E CB 4.802 34.494 29.700 -0.013 0.000 1.261 76 E HN 0.131 8.484 8.360 -0.010 0.000 0.436 77 A N -0.186 122.620 122.820 -0.022 0.000 2.511 77 A HA -0.218 4.087 4.320 -0.026 0.000 0.242 77 A C 0.824 178.389 177.584 -0.030 0.000 1.069 77 A CA 1.196 53.215 52.037 -0.029 0.000 0.763 77 A CB 0.024 19.001 19.000 -0.039 0.000 1.001 77 A HN 0.100 8.237 8.150 -0.023 0.000 0.498 78 G N 3.073 111.856 108.800 -0.029 0.000 2.367 78 G HA2 -0.450 3.498 3.960 -0.020 0.000 0.295 78 G HA3 -0.450 3.489 3.960 -0.035 0.000 0.295 78 G C -1.146 173.744 174.900 -0.017 0.000 1.019 78 G CA 0.603 45.688 45.100 -0.026 0.000 1.224 78 G HN 0.190 8.464 8.290 -0.027 0.000 0.510 79 C N -3.271 116.021 119.300 -0.012 0.000 3.108 79 C HA 0.263 4.716 4.460 -0.012 0.000 0.321 79 C C -1.706 173.278 174.990 -0.011 0.000 1.357 79 C CA -2.187 56.824 59.018 -0.012 0.000 1.562 79 C CB 4.015 31.747 27.740 -0.013 0.000 2.003 79 C HN -0.334 7.962 8.230 -0.010 -0.072 0.460 80 V N 0.878 120.782 119.914 -0.017 0.000 2.539 80 V HA 0.087 4.195 4.120 -0.019 0.000 0.292 80 V C -1.757 174.315 176.094 -0.037 0.000 1.045 80 V CA 0.267 62.552 62.300 -0.025 0.000 0.945 80 V CB 1.207 33.013 31.823 -0.028 0.000 0.993 80 V HN 0.093 8.272 8.190 -0.018 0.000 0.464 81 V N 5.224 125.113 119.914 -0.042 0.000 3.279 81 V HA 0.112 4.173 4.120 -0.100 0.000 0.213 81 V C -1.289 174.729 176.094 -0.128 0.000 1.335 81 V CA 0.216 62.475 62.300 -0.068 0.000 1.317 81 V CB 2.039 33.871 31.823 0.015 0.000 1.209 81 V HN -0.279 7.891 8.190 -0.034 0.000 0.525 82 A N -2.683 120.078 122.820 -0.098 0.000 2.606 82 A HA 0.376 4.608 4.320 -0.146 0.000 0.293 82 A C -2.595 174.896 177.584 -0.155 0.000 1.082 82 A CA -0.516 51.427 52.037 -0.156 0.000 0.685 82 A CB 3.194 22.066 19.000 -0.213 0.000 1.284 82 A HN -0.739 7.377 8.150 -0.057 0.000 0.408 83 R N -1.507 118.906 120.500 -0.146 0.000 2.668 83 R HA 0.661 4.934 4.340 -0.111 0.000 0.279 83 R C -1.653 174.556 176.300 -0.151 0.000 0.976 83 R CA -1.736 54.291 56.100 -0.122 0.000 0.978 83 R CB 2.702 32.954 30.300 -0.080 0.000 1.133 83 R HN 0.223 8.413 8.270 -0.133 0.000 0.484 84 L N 0.322 121.469 121.223 -0.126 0.000 2.325 84 L HA 0.493 4.937 4.340 -0.154 -0.196 0.278 84 L C -0.468 176.353 176.870 -0.081 0.000 1.023 84 L CA -1.624 53.141 54.840 -0.125 0.000 0.811 84 L CB 3.025 45.010 42.059 -0.124 0.000 1.249 84 L HN -0.158 7.878 8.230 -0.100 0.134 0.431 85 E N 3.595 123.752 120.200 -0.072 0.000 2.207 85 E HA 0.175 4.500 4.350 -0.041 0.000 0.250 85 E C -1.227 175.353 176.600 -0.033 0.000 0.890 85 E CA -1.501 54.872 56.400 -0.044 0.000 0.749 85 E CB 1.773 31.453 29.700 -0.033 0.000 1.193 85 E HN -0.162 8.224 8.360 -0.083 -0.075 0.423 86 L N 5.284 126.489 121.223 -0.030 0.000 2.584 86 L HA -0.140 4.183 4.340 -0.028 0.000 0.272 86 L C 0.520 177.390 176.870 -0.001 0.000 1.195 86 L CA 0.862 55.690 54.840 -0.020 0.000 0.920 86 L CB 0.250 42.297 42.059 -0.020 0.000 1.173 86 L HN 0.353 8.564 8.230 -0.031 0.000 0.489 87 D N -0.584 119.828 120.400 0.020 0.000 2.350 87 D HA -0.069 4.591 4.640 0.034 0.000 0.213 87 D C -0.221 176.098 176.300 0.031 0.000 1.031 87 D CA 0.553 54.581 54.000 0.047 0.000 0.861 87 D CB 0.410 41.286 40.800 0.127 0.000 0.926 87 D HN 0.263 8.644 8.370 0.017 0.000 0.520 88 D N -1.884 118.525 120.400 0.016 0.000 2.735 88 D HA 0.258 4.893 4.640 -0.009 0.000 0.291 88 D C -1.077 175.214 176.300 -0.015 0.000 1.205 88 D CA -2.327 51.672 54.000 -0.002 0.000 0.777 88 D CB 0.718 41.521 40.800 0.005 0.000 1.234 88 D HN -0.407 7.923 8.370 0.011 0.046 0.520 89 P HA 0.089 4.498 4.420 -0.018 0.000 0.225 89 P C -0.354 176.930 177.300 -0.026 0.000 1.156 89 P CA 0.106 63.195 63.100 -0.019 0.000 0.787 89 P CB 0.783 32.473 31.700 -0.017 0.000 0.802 90 S N -3.488 112.190 115.700 -0.036 0.000 2.604 90 S HA 0.004 4.444 4.470 -0.050 0.000 0.296 90 S C -1.908 172.651 174.600 -0.068 0.000 1.097 90 S CA 0.269 58.441 58.200 -0.047 0.000 0.883 90 S CB 0.788 63.967 63.200 -0.034 0.000 1.081 90 S HN -0.404 7.859 8.310 -0.036 0.026 0.448 91 K N 4.615 124.951 120.400 -0.106 0.000 2.800 91 K HA 0.070 4.325 4.320 -0.109 0.000 0.275 91 K C -1.785 174.678 176.600 -0.228 0.000 1.294 91 K CA 0.420 56.610 56.287 -0.163 0.000 1.014 91 K CB 0.887 33.265 32.500 -0.204 0.000 1.380 91 K HN 0.028 8.216 8.250 -0.104 0.000 0.543 92 V N 3.778 123.622 119.914 -0.117 0.000 2.450 92 V HA -0.027 4.048 4.120 -0.075 0.000 0.281 92 V C -0.495 175.585 176.094 -0.025 0.000 1.019 92 V CA 0.185 62.444 62.300 -0.068 0.000 1.062 92 V CB -0.005 31.805 31.823 -0.022 0.000 0.979 92 V HN 0.080 8.225 8.190 -0.075 0.000 0.477 93 H N 9.995 129.067 119.070 0.003 0.000 2.551 93 H HA 0.209 4.766 4.556 0.002 0.000 0.358 93 H C -1.260 174.069 175.328 0.002 0.000 1.151 93 H CA -2.665 53.385 56.048 0.003 0.000 1.374 93 H CB 0.854 30.618 29.762 0.003 0.000 1.473 93 H HN 0.217 8.513 8.280 0.027 0.000 0.574 94 P HA 0.100 4.556 4.420 0.060 0.000 0.244 94 P C -1.380 175.945 177.300 0.042 0.000 1.769 94 P CA 0.201 63.341 63.100 0.066 0.000 1.102 94 P CB -1.086 30.638 31.700 0.040 0.000 1.937 95 S N 1.010 116.740 115.700 0.051 0.000 2.605 95 S HA 0.067 4.550 4.470 0.021 0.000 0.324 95 S C -0.183 174.438 174.600 0.035 0.000 0.978 95 S CA 0.319 58.538 58.200 0.033 0.000 0.864 95 S CB 1.962 65.175 63.200 0.023 0.000 1.095 95 S HN -0.219 8.100 8.310 0.062 0.028 0.460 96 G N 2.846 111.660 108.800 0.023 0.000 2.531 96 G HA2 0.426 4.400 3.960 0.023 0.000 0.281 96 G HA3 0.426 4.396 3.960 0.016 0.000 0.281 96 G C -2.141 172.770 174.900 0.018 0.000 1.382 96 G CA -0.960 44.152 45.100 0.020 0.000 1.045 96 G HN -0.132 8.169 8.290 0.018 0.000 0.533 97 P HA 0.205 4.633 4.420 0.014 0.000 0.274 97 P C -1.518 175.788 177.300 0.009 0.000 1.231 97 P CA -0.277 62.831 63.100 0.012 0.000 0.790 97 P CB 0.579 32.285 31.700 0.010 0.000 0.951 98 S N 0.484 116.190 115.700 0.008 0.000 2.564 98 S HA 0.091 4.565 4.470 0.006 0.000 0.274 98 S C -0.461 174.142 174.600 0.006 0.000 1.124 98 S CA -0.370 57.834 58.200 0.006 0.000 0.869 98 S CB 1.656 64.860 63.200 0.006 0.000 1.105 98 S HN -0.206 8.110 8.310 0.009 0.000 0.472 99 S N 1.503 117.206 115.700 0.005 0.000 2.553 99 S HA -0.066 4.407 4.470 0.004 0.000 0.293 99 S C 0.318 174.920 174.600 0.004 0.000 1.296 99 S CA 0.630 58.833 58.200 0.004 0.000 1.046 99 S CB 0.539 63.741 63.200 0.003 0.000 0.810 99 S HN -0.210 8.102 8.310 0.004 0.000 0.505 100 G N 0.000 108.803 108.800 0.004 0.000 5.446 100 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 100 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 100 G CA 0.000 45.103 45.100 0.004 0.000 0.502 100 G HN 0.000 8.292 8.290 0.004 0.000 0.925