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 3pa6_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAPILKDVVA YVEVWSSNGT ENYSKTFTTQ LVDXGAKVSK TFNKQVTHVI DATA SEQUENCE FKDGYQSTWD KAQKRGVKLV SVLWVEKCRT AGAHIDESLF PAANXNEHL 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 2 A HA 0.000 4.294 4.320 -0.043 0.000 0.244 2 A C 0.000 177.566 177.584 -0.030 0.000 1.274 2 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 2 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 3 A N 2.541 125.340 122.820 -0.035 0.000 2.604 3 A HA 0.470 4.776 4.320 -0.023 0.000 0.295 3 A C -2.603 174.961 177.584 -0.033 0.000 1.067 3 A CA -0.046 51.974 52.037 -0.028 0.000 0.683 3 A CB 0.911 19.899 19.000 -0.020 0.000 1.281 3 A HN 0.354 8.478 8.150 -0.043 0.000 0.407 4 P HA 0.289 4.687 4.420 -0.036 0.000 0.220 4 P C -0.481 176.807 177.300 -0.020 0.000 1.778 4 P CA -0.425 62.660 63.100 -0.025 0.000 0.912 4 P CB -1.664 30.028 31.700 -0.013 0.000 1.861 5 I N -4.346 116.204 120.570 -0.033 0.000 2.567 5 I HA -0.343 3.838 4.170 0.018 0.000 0.257 5 I C -0.174 175.927 176.117 -0.028 0.000 1.184 5 I CA 2.684 63.975 61.300 -0.015 0.000 1.451 5 I CB -0.155 37.828 38.000 -0.029 0.000 1.089 5 I HN -0.422 7.689 8.210 -0.047 0.071 0.441 6 L N -4.140 117.027 121.223 -0.093 0.000 2.928 6 L HA 0.251 4.475 4.340 -0.193 0.000 0.246 6 L C 0.987 177.816 176.870 -0.068 0.000 1.239 6 L CA -1.468 53.282 54.840 -0.150 0.000 1.035 6 L CB -1.596 40.323 42.059 -0.233 0.000 1.360 6 L HN -0.462 7.679 8.230 -0.093 0.033 0.529 7 K N -0.444 119.946 120.400 -0.016 0.000 2.218 7 K HA -0.225 4.323 4.320 -0.006 -0.231 0.205 7 K C -0.015 176.600 176.600 0.025 0.000 1.046 7 K CA 2.412 58.702 56.287 0.005 0.000 0.933 7 K CB -0.341 32.169 32.500 0.017 0.000 0.728 7 K HN -0.727 7.455 8.250 -0.005 0.065 0.454 8 D N -1.875 118.556 120.400 0.051 0.000 2.340 8 D HA 0.095 4.778 4.640 0.071 0.000 0.220 8 D C -0.304 176.041 176.300 0.074 0.000 1.039 8 D CA 0.380 54.430 54.000 0.082 0.000 0.866 8 D CB 0.184 41.066 40.800 0.137 0.000 0.913 8 D HN 0.142 8.519 8.370 0.063 0.031 0.523 9 V N 1.054 120.965 119.914 -0.005 0.000 2.498 9 V HA -0.132 3.968 4.120 -0.034 0.000 0.279 9 V C -1.562 174.534 176.094 0.004 0.000 1.048 9 V CA 0.167 62.421 62.300 -0.078 0.000 0.967 9 V CB 1.016 32.669 31.823 -0.283 0.000 0.988 9 V HN -0.378 7.631 8.190 -0.032 0.161 0.473 10 V N 7.657 127.617 119.914 0.076 0.000 2.304 10 V HA 0.463 4.816 4.120 0.064 -0.195 0.278 10 V C -1.535 174.626 176.094 0.112 0.000 1.018 10 V CA -1.598 60.754 62.300 0.087 0.000 0.814 10 V CB 0.492 32.374 31.823 0.098 0.000 1.021 10 V HN 0.207 8.479 8.190 0.137 0.000 0.440 11 A N 8.041 130.914 122.820 0.087 0.000 2.303 11 A HA 0.804 5.412 4.320 0.125 -0.213 0.317 11 A C -2.429 175.228 177.584 0.122 0.000 1.149 11 A CA -2.665 49.431 52.037 0.100 0.000 0.822 11 A CB 3.371 22.418 19.000 0.079 0.000 1.131 11 A HN 0.817 9.008 8.150 0.069 0.000 0.493 12 Y N 3.254 123.517 120.300 -0.062 0.000 2.376 12 Y HA 0.393 4.931 4.550 -0.020 0.000 0.340 12 Y C -2.286 173.595 175.900 -0.031 0.000 0.965 12 Y CA -1.391 56.657 58.100 -0.087 0.000 1.078 12 Y CB 3.226 41.511 38.460 -0.292 0.000 1.193 12 Y HN 0.116 8.455 8.280 0.097 0.000 0.452 13 V N 7.838 127.377 119.914 -0.625 0.000 2.487 13 V HA 0.324 4.474 4.120 -0.204 -0.152 0.298 13 V C -1.481 174.366 176.094 -0.412 0.000 1.028 13 V CA -1.131 60.962 62.300 -0.345 0.000 0.860 13 V CB 2.025 33.774 31.823 -0.124 0.000 0.991 13 V HN 0.583 8.317 8.190 -0.760 0.000 0.427 14 E N 8.094 128.189 120.200 -0.175 0.000 2.580 14 E HA 0.401 4.785 4.350 0.057 0.000 0.248 14 E C -1.925 174.673 176.600 -0.003 0.000 1.018 14 E CA -0.831 55.576 56.400 0.012 0.000 0.775 14 E CB 2.347 32.147 29.700 0.166 0.000 1.378 14 E HN 0.534 8.832 8.360 -0.104 0.000 0.401 15 V N 4.127 124.027 119.914 -0.023 0.000 2.409 15 V HA 0.277 4.486 4.120 -0.081 -0.137 0.290 15 V C -2.022 174.030 176.094 -0.070 0.000 1.017 15 V CA -1.049 61.218 62.300 -0.054 0.000 0.841 15 V CB 1.828 33.579 31.823 -0.121 0.000 1.003 15 V HN 0.274 8.418 8.190 -0.077 0.000 0.426 16 W N 6.667 127.879 121.300 -0.147 0.000 2.882 16 W HA 0.684 5.358 4.660 -0.241 -0.158 0.345 16 W C -0.481 175.996 176.519 -0.069 0.000 1.125 16 W CA -1.824 55.414 57.345 -0.178 0.000 1.167 16 W CB 4.720 34.030 29.460 -0.250 0.000 1.431 16 W HN 0.730 9.011 8.180 0.168 0.000 0.543 17 S N 0.693 116.479 115.700 0.145 0.000 2.573 17 S HA 0.101 4.719 4.470 0.246 0.000 0.277 17 S C 1.421 176.092 174.600 0.119 0.000 1.346 17 S CA 0.396 58.704 58.200 0.180 0.000 1.034 17 S CB 0.962 64.239 63.200 0.129 0.000 0.879 17 S HN 0.238 8.525 8.310 -0.039 0.000 0.528 18 S N 1.705 117.450 115.700 0.076 0.000 2.383 18 S HA -0.273 4.320 4.470 -0.003 -0.124 0.229 18 S C 0.839 175.435 174.600 -0.006 0.000 1.030 18 S CA 3.075 61.286 58.200 0.018 0.000 1.002 18 S CB -0.262 62.946 63.200 0.014 0.000 0.829 18 S HN 0.647 9.009 8.310 0.087 0.000 0.467 19 N N -2.866 115.844 118.700 0.016 0.000 2.449 19 N HA -0.055 4.672 4.740 -0.021 0.000 0.191 19 N C 0.913 176.418 175.510 -0.009 0.000 1.161 19 N CA -0.335 52.714 53.050 -0.002 0.000 0.863 19 N CB -1.229 37.265 38.487 0.013 0.000 0.980 19 N HN -0.447 7.956 8.380 0.037 0.000 0.458 20 G N -0.874 107.934 108.800 0.013 0.000 2.179 20 G HA2 -0.301 3.672 3.960 0.020 0.000 0.257 20 G HA3 -0.301 3.565 3.960 -0.158 0.000 0.257 20 G C 0.548 175.534 174.900 0.143 0.000 1.010 20 G CA 1.175 46.269 45.100 -0.010 0.000 0.736 20 G HN -0.210 7.935 8.290 0.043 0.171 0.513 21 T N -4.417 110.229 114.554 0.153 0.000 3.023 21 T HA -0.072 4.372 4.350 0.158 0.000 0.249 21 T C 0.087 174.830 174.700 0.072 0.000 1.050 21 T CA 0.375 62.553 62.100 0.129 0.000 1.088 21 T CB 1.057 69.956 68.868 0.052 0.000 0.946 21 T HN -0.428 8.067 8.240 0.112 -0.189 0.480 22 E N 2.191 122.351 120.200 -0.066 0.000 2.176 22 E HA 0.211 4.314 4.350 -0.412 0.000 0.267 22 E C -2.031 174.002 176.600 -0.944 0.000 0.893 22 E CA -1.535 54.575 56.400 -0.483 0.000 0.761 22 E CB 1.800 31.128 29.700 -0.621 0.000 1.133 22 E HN -0.586 7.770 8.360 -0.006 0.000 0.409 23 N N 3.148 121.131 118.700 -1.195 0.000 2.469 23 N HA 0.152 3.674 4.740 -2.029 0.000 0.253 23 N C -0.112 174.859 175.510 -0.899 0.000 0.970 23 N CA -0.748 51.350 53.050 -1.586 0.000 0.940 23 N CB 0.450 37.943 38.487 -1.656 0.000 1.128 23 N HN 0.493 8.329 8.380 -0.907 0.000 0.503 24 Y N 5.169 125.225 120.300 -0.407 0.000 2.493 24 Y HA 0.122 4.584 4.550 -0.146 0.000 0.275 24 Y C 0.219 176.104 175.900 -0.025 0.000 1.183 24 Y CA -1.519 56.501 58.100 -0.132 0.000 1.258 24 Y CB -1.312 37.182 38.460 0.056 0.000 1.108 24 Y HN 0.560 8.456 8.280 -0.640 0.000 0.521 25 S N 1.148 116.804 115.700 -0.073 0.000 2.400 25 S HA -0.434 4.097 4.470 0.101 0.000 0.232 25 S C 1.545 176.165 174.600 0.033 0.000 1.025 25 S CA 3.995 62.195 58.200 -0.001 0.000 0.993 25 S CB -0.247 62.882 63.200 -0.119 0.000 0.808 25 S HN -0.210 8.162 8.310 -0.294 -0.239 0.478 26 K N 1.405 121.789 120.400 -0.027 0.000 2.057 26 K HA -0.308 3.995 4.320 -0.028 0.000 0.207 26 K C 1.840 178.409 176.600 -0.052 0.000 1.049 26 K CA 3.197 59.463 56.287 -0.034 0.000 0.931 26 K CB -0.434 32.035 32.500 -0.051 0.000 0.714 26 K HN 0.136 8.346 8.250 -0.065 0.000 0.440 27 T N 1.850 116.351 114.554 -0.087 0.000 2.624 27 T HA -0.408 3.800 4.350 -0.238 0.000 0.268 27 T C 2.145 176.622 174.700 -0.372 0.000 1.041 27 T CA 4.490 66.426 62.100 -0.273 0.000 1.159 27 T CB -0.178 68.420 68.868 -0.449 0.000 0.863 27 T HN -0.683 7.530 8.240 -0.045 0.000 0.434 28 F N -0.812 119.114 119.950 -0.040 0.000 2.259 28 F HA -0.162 4.338 4.527 -0.046 0.000 0.298 28 F C 1.803 177.579 175.800 -0.040 0.000 1.088 28 F CA 3.526 61.503 58.000 -0.038 0.000 1.358 28 F CB -0.461 38.528 39.000 -0.019 0.000 1.040 28 F HN -0.773 7.556 8.300 0.048 0.000 0.505 29 T N 3.059 117.664 114.554 0.085 0.000 2.652 29 T HA -0.507 3.869 4.350 0.043 0.000 0.267 29 T C 2.014 176.708 174.700 -0.011 0.000 1.039 29 T CA 5.585 67.702 62.100 0.029 0.000 1.153 29 T CB -0.202 68.671 68.868 0.009 0.000 0.863 29 T HN 0.039 8.332 8.240 0.089 0.000 0.428 30 T N 3.671 118.196 114.554 -0.047 0.000 2.720 30 T HA -0.461 3.858 4.350 -0.052 0.000 0.268 30 T C 1.825 176.479 174.700 -0.077 0.000 1.037 30 T CA 5.312 67.372 62.100 -0.067 0.000 1.144 30 T CB -0.267 68.546 68.868 -0.092 0.000 0.864 30 T HN -0.299 7.906 8.240 -0.058 0.000 0.444 31 Q N -0.223 119.519 119.800 -0.098 0.000 2.084 31 Q HA -0.283 3.991 4.340 -0.110 0.000 0.202 31 Q C 1.726 177.680 176.000 -0.077 0.000 0.978 31 Q CA 2.725 58.468 55.803 -0.100 0.000 0.844 31 Q CB 0.064 28.731 28.738 -0.118 0.000 0.898 31 Q HN -0.674 7.527 8.270 -0.115 0.000 0.426 32 L N -2.505 118.694 121.223 -0.039 0.000 2.017 32 L HA -0.255 4.036 4.340 -0.083 0.000 0.208 32 L C 1.950 178.788 176.870 -0.053 0.000 1.073 32 L CA 2.630 57.443 54.840 -0.045 0.000 0.745 32 L CB 0.296 42.361 42.059 0.010 0.000 0.894 32 L HN -0.476 7.748 8.230 -0.010 0.000 0.432 33 V N -1.369 118.523 119.914 -0.036 0.000 2.469 33 V HA -0.383 3.899 4.120 -0.027 -0.179 0.251 33 V C 1.789 177.857 176.094 -0.044 0.000 1.064 33 V CA 3.086 65.366 62.300 -0.033 0.000 1.066 33 V CB -0.047 31.762 31.823 -0.024 0.000 0.667 33 V HN -0.373 7.800 8.190 -0.028 0.000 0.461 37 A N 2.898 125.691 122.820 -0.045 0.000 2.406 37 A HA 0.179 4.625 4.320 -0.033 -0.146 0.243 37 A C -1.292 176.287 177.584 -0.009 0.000 1.082 37 A CA -0.207 51.809 52.037 -0.034 0.000 0.786 37 A CB 0.927 19.900 19.000 -0.046 0.000 1.029 37 A HN -0.497 7.618 8.150 -0.059 0.000 0.495 38 K N 0.305 120.709 120.400 0.008 0.000 2.172 38 K HA 0.313 4.646 4.320 0.021 0.000 0.276 38 K C -1.627 174.995 176.600 0.036 0.000 1.013 38 K CA -0.870 55.432 56.287 0.025 0.000 0.913 38 K CB 1.799 34.321 32.500 0.036 0.000 1.055 38 K HN -0.180 8.076 8.250 0.009 0.000 0.461 39 V N 6.512 126.450 119.914 0.042 0.000 2.409 39 V HA 0.374 4.714 4.120 0.068 -0.179 0.291 39 V C -0.705 175.438 176.094 0.082 0.000 1.020 39 V CA -1.524 60.811 62.300 0.058 0.000 0.848 39 V CB 1.754 33.601 31.823 0.040 0.000 0.990 39 V HN 0.349 8.560 8.190 0.035 0.000 0.430 40 S N 6.822 122.597 115.700 0.125 0.000 2.537 40 S HA 0.128 4.671 4.470 0.122 0.000 0.275 40 S C 1.055 175.786 174.600 0.219 0.000 1.272 40 S CA -1.063 57.231 58.200 0.158 0.000 1.050 40 S CB 1.028 64.334 63.200 0.177 0.000 0.961 40 S HN 0.346 8.738 8.310 0.137 0.000 0.496 41 K N 5.162 125.670 120.400 0.181 0.000 2.288 41 K HA -0.076 4.362 4.320 0.195 0.000 0.201 41 K C 0.484 177.280 176.600 0.326 0.000 1.048 41 K CA 1.174 57.587 56.287 0.209 0.000 0.956 41 K CB 0.222 32.803 32.500 0.137 0.000 0.746 41 K HN 0.461 8.796 8.250 0.141 0.000 0.461 42 T N -4.328 110.383 114.554 0.262 0.000 2.924 42 T HA 0.149 4.620 4.350 0.202 0.000 0.291 42 T C -1.208 173.509 174.700 0.029 0.000 1.045 42 T CA -2.470 59.727 62.100 0.161 0.000 1.015 42 T CB 2.324 71.241 68.868 0.082 0.000 1.103 42 T HN -0.641 7.699 8.240 0.212 0.028 0.496 43 F N 4.423 124.063 119.950 -0.518 0.000 2.499 43 F HA 0.250 4.461 4.527 -0.526 0.000 0.353 43 F C -2.214 173.435 175.800 -0.252 0.000 1.196 43 F CA -2.862 54.767 58.000 -0.618 0.000 1.244 43 F CB -1.110 37.301 39.000 -0.982 0.000 1.577 43 F HN 0.376 8.543 8.300 -0.221 0.000 0.614 44 N N 5.166 123.967 118.700 0.169 0.000 2.538 44 N HA 0.170 4.907 4.740 -0.005 0.000 0.292 44 N C 0.640 176.212 175.510 0.103 0.000 1.262 44 N CA -0.901 52.191 53.050 0.071 0.000 0.976 44 N CB 1.454 39.974 38.487 0.054 0.000 1.161 44 N HN -0.620 7.837 8.380 0.174 0.028 0.598 45 K N -3.436 116.989 120.400 0.042 0.000 2.365 45 K HA -0.186 4.151 4.320 0.028 0.000 0.199 45 K C 1.446 178.086 176.600 0.068 0.000 1.045 45 K CA 2.080 58.389 56.287 0.036 0.000 0.962 45 K CB -0.860 31.643 32.500 0.006 0.000 0.759 45 K HN 0.363 8.626 8.250 0.022 0.000 0.469 46 Q N -2.779 117.069 119.800 0.081 0.000 2.424 46 Q HA -0.069 4.312 4.340 0.069 0.000 0.204 46 Q C 0.335 176.399 176.000 0.106 0.000 0.933 46 Q CA -0.235 55.616 55.803 0.081 0.000 0.929 46 Q CB 0.313 29.093 28.738 0.069 0.000 1.037 46 Q HN -0.592 7.925 8.270 0.081 -0.198 0.511 47 V N 0.144 120.144 119.914 0.143 0.000 2.540 47 V HA -0.348 3.988 4.120 0.130 -0.137 0.297 47 V C 0.509 176.682 176.094 0.131 0.000 1.024 47 V CA 1.120 63.507 62.300 0.145 0.000 1.105 47 V CB 0.201 32.113 31.823 0.148 0.000 0.938 47 V HN -0.819 7.527 8.190 0.166 -0.056 0.482 48 T N 3.177 117.815 114.554 0.139 0.000 2.990 48 T HA 0.139 4.526 4.350 0.061 0.000 0.249 48 T C -0.386 174.309 174.700 -0.009 0.000 1.039 48 T CA -0.052 62.124 62.100 0.127 0.000 1.036 48 T CB 1.061 70.088 68.868 0.265 0.000 0.994 48 T HN 0.713 9.052 8.240 0.166 0.000 0.489 49 H N 1.095 120.130 119.070 -0.060 0.000 2.759 49 H HA 0.712 5.358 4.556 -0.166 -0.190 0.354 49 H C -2.021 173.229 175.328 -0.130 0.000 1.074 49 H CA -0.382 55.589 56.048 -0.129 0.000 1.226 49 H CB 3.748 33.422 29.762 -0.147 0.000 1.648 49 H HN -0.588 7.805 8.280 0.189 0.000 0.529 50 V N 3.375 123.248 119.914 -0.069 0.000 2.409 50 V HA 0.666 5.015 4.120 -0.024 -0.243 0.291 50 V C -1.466 174.652 176.094 0.039 0.000 1.020 50 V CA -1.525 60.751 62.300 -0.040 0.000 0.848 50 V CB 2.334 34.101 31.823 -0.093 0.000 0.990 50 V HN 0.774 8.889 8.190 -0.125 0.000 0.430 51 I N 7.104 127.718 120.570 0.073 0.000 2.304 51 I HA 0.464 4.909 4.170 0.114 -0.206 0.291 51 I C -1.740 174.463 176.117 0.143 0.000 1.018 51 I CA -0.904 60.456 61.300 0.099 0.000 1.260 51 I CB 0.996 39.044 38.000 0.079 0.000 1.390 51 I HN 0.109 8.346 8.210 0.044 0.000 0.475 52 F N 9.352 129.328 119.950 0.045 0.000 2.518 52 F HA 0.789 5.572 4.527 0.115 -0.187 0.323 52 F C -2.635 173.228 175.800 0.105 0.000 1.129 52 F CA -1.985 56.086 58.000 0.119 0.000 0.920 52 F CB 4.162 43.306 39.000 0.240 0.000 1.160 52 F HN 0.233 8.713 8.300 0.300 0.000 0.440 53 K N 7.789 127.977 120.400 -0.354 0.000 2.652 53 K HA 0.368 4.646 4.320 -0.070 0.000 0.249 53 K C -1.362 174.966 176.600 -0.455 0.000 0.986 53 K CA -0.564 55.571 56.287 -0.253 0.000 0.867 53 K CB 3.039 35.481 32.500 -0.098 0.000 1.201 53 K HN 0.574 8.535 8.250 -0.481 0.000 0.450 54 D N 3.204 123.324 120.400 -0.467 0.000 2.751 54 D HA -0.359 4.136 4.640 -0.241 0.000 0.233 54 D C -0.927 175.060 176.300 -0.522 0.000 1.149 54 D CA 1.605 55.399 54.000 -0.343 0.000 0.682 54 D CB -0.394 40.329 40.800 -0.127 0.000 1.068 54 D HN 0.747 8.938 8.370 -0.297 0.000 0.429 55 G N -4.828 103.369 108.800 -1.005 0.000 2.494 55 G HA2 0.099 3.670 3.960 -0.648 0.000 0.270 55 G HA3 0.099 3.830 3.960 -0.580 -0.119 0.270 55 G C -0.862 173.902 174.900 -0.225 0.000 1.423 55 G CA -0.797 43.923 45.100 -0.634 0.000 1.055 55 G HN -0.341 6.737 8.290 -1.987 0.021 0.536 56 Y N -1.865 118.495 120.300 0.100 0.000 2.411 56 Y HA -0.056 4.503 4.550 0.014 0.000 0.333 56 Y C 1.383 177.483 175.900 0.333 0.000 1.186 56 Y CA 1.038 59.225 58.100 0.145 0.000 1.381 56 Y CB 0.856 39.398 38.460 0.137 0.000 1.273 56 Y HN -0.200 8.604 8.280 0.356 -0.311 0.546 57 Q N 4.336 124.338 119.800 0.337 0.000 2.135 57 Q HA -0.407 4.095 4.340 0.271 0.000 0.204 57 Q C 2.038 178.217 176.000 0.299 0.000 0.981 57 Q CA 3.869 59.832 55.803 0.267 0.000 0.856 57 Q CB -0.740 28.077 28.738 0.131 0.000 0.902 57 Q HN 0.604 9.023 8.270 0.248 0.000 0.425 58 S N -3.676 112.186 115.700 0.269 0.000 2.399 58 S HA -0.233 4.321 4.470 0.140 0.000 0.231 58 S C 2.004 176.740 174.600 0.226 0.000 1.022 58 S CA 3.475 61.785 58.200 0.183 0.000 0.983 58 S CB -0.954 62.304 63.200 0.097 0.000 0.803 58 S HN 0.172 8.643 8.310 0.285 0.010 0.480 59 T N 5.065 119.852 114.554 0.387 0.000 2.812 59 T HA -0.259 4.375 4.350 0.473 0.000 0.264 59 T C 1.124 176.066 174.700 0.403 0.000 1.042 59 T CA 4.885 67.291 62.100 0.510 0.000 1.140 59 T CB -0.155 69.157 68.868 0.741 0.000 0.870 59 T HN -0.646 7.764 8.240 0.467 0.110 0.445 60 W N 1.994 123.337 121.300 0.071 0.000 2.335 60 W HA -0.470 3.913 4.660 -0.462 0.000 0.311 60 W C 0.852 177.316 176.519 -0.092 0.000 1.213 60 W CA 3.446 60.633 57.345 -0.264 0.000 1.274 60 W CB 0.225 29.447 29.460 -0.396 0.000 1.148 60 W HN -0.438 8.055 8.180 0.523 0.000 0.498 61 D N -1.206 119.302 120.400 0.181 0.000 2.097 61 D HA -0.312 4.345 4.640 0.030 0.000 0.195 61 D C 2.517 178.793 176.300 -0.041 0.000 0.989 61 D CA 3.493 57.531 54.000 0.062 0.000 0.827 61 D CB -0.827 40.041 40.800 0.113 0.000 0.966 61 D HN -0.351 8.190 8.370 0.286 0.000 0.456 62 K N 0.032 120.424 120.400 -0.014 0.000 2.063 62 K HA -0.360 3.874 4.320 -0.143 0.000 0.208 62 K C 2.058 178.630 176.600 -0.046 0.000 1.048 62 K CA 3.079 59.299 56.287 -0.112 0.000 0.928 62 K CB 0.043 32.375 32.500 -0.280 0.000 0.713 62 K HN -0.389 7.886 8.250 0.042 0.000 0.442 63 A N -1.892 120.997 122.820 0.116 0.000 1.908 63 A HA -0.319 4.198 4.320 0.327 0.000 0.218 63 A C 2.365 179.869 177.584 -0.134 0.000 1.181 63 A CA 3.059 55.157 52.037 0.102 0.000 0.627 63 A CB -0.931 18.055 19.000 -0.024 0.000 0.818 63 A HN -0.135 8.113 8.150 0.163 0.000 0.445 64 Q N -2.641 116.993 119.800 -0.277 0.000 2.046 64 Q HA -0.397 3.761 4.340 -0.303 0.000 0.200 64 Q C 2.852 178.760 176.000 -0.153 0.000 0.975 64 Q CA 2.829 58.463 55.803 -0.283 0.000 0.836 64 Q CB 0.159 28.688 28.738 -0.348 0.000 0.896 64 Q HN -0.483 7.590 8.270 -0.328 0.000 0.428 65 K N -2.456 117.873 120.400 -0.118 0.000 2.288 65 K HA -0.187 4.087 4.320 -0.077 0.000 0.201 65 K C 2.218 178.770 176.600 -0.081 0.000 1.048 65 K CA 1.938 58.173 56.287 -0.087 0.000 0.956 65 K CB -0.118 32.336 32.500 -0.077 0.000 0.746 65 K HN -0.251 7.926 8.250 -0.121 0.000 0.461 66 R N -3.960 116.493 120.500 -0.079 0.000 2.280 66 R HA 0.051 4.352 4.340 -0.066 0.000 0.195 66 R C 0.598 176.872 176.300 -0.043 0.000 0.935 66 R CA -0.023 56.042 56.100 -0.059 0.000 1.033 66 R CB 0.574 30.843 30.300 -0.053 0.000 0.964 66 R HN -0.441 7.756 8.270 -0.077 0.026 0.489 67 G N -0.035 108.727 108.800 -0.064 0.000 2.160 67 G HA2 -0.306 3.597 3.960 -0.096 0.000 0.244 67 G HA3 -0.306 3.615 3.960 -0.066 0.000 0.244 67 G C -0.301 174.548 174.900 -0.084 0.000 1.022 67 G CA 0.306 45.360 45.100 -0.077 0.000 0.741 67 G HN -0.498 7.641 8.290 -0.079 0.103 0.508 68 V N -6.371 113.500 119.914 -0.071 0.000 3.214 68 V HA 0.138 4.195 4.120 -0.106 0.000 0.306 68 V C -0.300 175.668 176.094 -0.209 0.000 1.078 68 V CA -1.734 60.505 62.300 -0.102 0.000 1.077 68 V CB 0.830 32.644 31.823 -0.014 0.000 1.121 68 V HN -0.848 7.315 8.190 -0.044 0.000 0.468 69 K N 1.257 121.448 120.400 -0.348 0.000 2.349 69 K HA -0.001 4.115 4.320 -0.339 0.000 0.288 69 K C -1.713 174.676 176.600 -0.351 0.000 1.058 69 K CA -0.857 55.167 56.287 -0.439 0.000 0.953 69 K CB -0.321 31.698 32.500 -0.802 0.000 0.997 69 K HN -0.154 7.847 8.250 -0.415 0.000 0.477 70 L N 6.836 127.890 121.223 -0.282 0.000 2.295 70 L HA 0.658 5.058 4.340 -0.186 -0.171 0.281 70 L C -1.390 175.389 176.870 -0.151 0.000 1.018 70 L CA -1.166 53.535 54.840 -0.231 0.000 0.841 70 L CB 1.478 43.321 42.059 -0.359 0.000 1.218 70 L HN 0.445 8.512 8.230 -0.272 0.000 0.424 71 V N 1.566 121.430 119.914 -0.083 0.000 3.001 71 V HA 0.984 5.296 4.120 0.020 -0.181 0.314 71 V C -1.324 174.856 176.094 0.143 0.000 1.099 71 V CA -3.413 58.879 62.300 -0.014 0.000 0.989 71 V CB 3.830 35.507 31.823 -0.244 0.000 1.040 71 V HN 0.664 8.817 8.190 -0.061 0.000 0.434 72 S N 0.417 116.252 115.700 0.225 0.000 2.624 72 S HA 0.296 4.887 4.470 0.201 0.000 0.263 72 S C 2.221 176.916 174.600 0.158 0.000 1.287 72 S CA -1.410 56.920 58.200 0.216 0.000 0.990 72 S CB 1.905 65.259 63.200 0.256 0.000 0.950 72 S HN -0.206 8.266 8.310 0.271 0.000 0.561 73 V N -3.361 116.560 119.914 0.011 0.000 2.594 73 V HA -0.298 3.714 4.120 -0.180 0.000 0.253 73 V C 1.062 177.169 176.094 0.021 0.000 1.069 73 V CA 2.593 64.805 62.300 -0.146 0.000 1.082 73 V CB -0.404 31.120 31.823 -0.497 0.000 0.680 73 V HN 0.521 8.704 8.190 -0.011 0.000 0.469 74 L N -1.695 119.598 121.223 0.116 0.000 2.191 74 L HA -0.217 4.181 4.340 0.097 0.000 0.212 74 L C 2.137 178.913 176.870 -0.156 0.000 1.103 74 L CA 1.959 56.877 54.840 0.131 0.000 0.769 74 L CB -0.870 41.403 42.059 0.357 0.000 0.908 74 L HN -0.804 7.495 8.230 0.162 0.029 0.438 75 W N -0.120 120.924 121.300 -0.427 0.000 2.355 75 W HA -0.388 3.241 4.660 -1.719 0.000 0.309 75 W C 0.972 177.238 176.519 -0.421 0.000 1.206 75 W CA 4.864 61.720 57.345 -0.815 0.000 1.284 75 W CB -0.292 28.953 29.460 -0.360 0.000 1.145 75 W HN -0.506 7.745 8.180 0.154 0.022 0.502 76 V N -1.484 118.327 119.914 -0.172 0.000 2.287 76 V HA -0.707 3.088 4.120 -0.541 0.000 0.248 76 V C 1.779 177.711 176.094 -0.270 0.000 1.053 76 V CA 4.204 66.346 62.300 -0.263 0.000 1.027 76 V CB -0.358 31.518 31.823 0.090 0.000 0.646 76 V HN -0.875 7.360 8.190 0.075 0.000 0.447 77 E N 0.032 120.155 120.200 -0.129 0.000 2.058 77 E HA -0.461 3.841 4.350 -0.080 0.000 0.194 77 E C 1.998 178.490 176.600 -0.180 0.000 0.997 77 E CA 3.298 59.638 56.400 -0.101 0.000 0.801 77 E CB -0.117 29.579 29.700 -0.007 0.000 0.746 77 E HN -0.712 7.616 8.360 -0.054 0.000 0.450 78 K N 0.135 120.373 120.400 -0.269 0.000 2.057 78 K HA -0.190 4.058 4.320 -0.120 0.000 0.207 78 K C 2.518 178.937 176.600 -0.303 0.000 1.049 78 K CA 2.217 58.357 56.287 -0.246 0.000 0.931 78 K CB -0.658 31.677 32.500 -0.275 0.000 0.714 78 K HN -0.277 7.776 8.250 -0.328 0.000 0.440 79 C N -1.120 117.867 119.300 -0.521 0.000 2.429 79 C HA -0.198 4.190 4.460 -0.369 -0.149 0.277 79 C C 2.129 176.946 174.990 -0.289 0.000 1.262 79 C CA 4.290 63.026 59.018 -0.471 0.000 1.733 79 C CB -0.375 26.905 27.740 -0.767 0.000 2.010 79 C HN -0.229 7.576 8.230 -0.709 0.000 0.483 80 R N -0.769 119.570 120.500 -0.267 0.000 2.073 80 R HA -0.307 3.930 4.340 -0.170 0.000 0.234 80 R C 1.674 177.901 176.300 -0.122 0.000 1.134 80 R CA 3.109 59.104 56.100 -0.176 0.000 0.952 80 R CB 0.021 30.230 30.300 -0.152 0.000 0.850 80 R HN -0.569 7.519 8.270 -0.303 0.000 0.433 81 T N -4.654 109.835 114.554 -0.109 0.000 2.904 81 T HA -0.116 4.198 4.350 -0.061 0.000 0.267 81 T C 1.433 176.101 174.700 -0.054 0.000 1.059 81 T CA 2.106 64.166 62.100 -0.067 0.000 1.137 81 T CB 0.539 69.380 68.868 -0.044 0.000 0.879 81 T HN -0.304 7.860 8.240 -0.125 0.000 0.467 82 A N -0.037 122.744 122.820 -0.065 0.000 2.132 82 A HA 0.066 4.373 4.320 -0.022 0.000 0.213 82 A C 0.553 178.112 177.584 -0.042 0.000 1.154 82 A CA 0.021 52.035 52.037 -0.039 0.000 0.753 82 A CB 0.264 19.248 19.000 -0.026 0.000 0.826 82 A HN -0.134 7.961 8.150 -0.091 0.000 0.469 83 G N -2.199 106.561 108.800 -0.067 0.000 2.305 83 G HA2 -0.376 3.567 3.960 -0.078 0.000 0.287 83 G HA3 -0.376 3.557 3.960 -0.046 0.000 0.287 83 G C -1.128 173.746 174.900 -0.044 0.000 1.036 83 G CA 0.182 45.246 45.100 -0.061 0.000 0.887 83 G HN -0.356 7.735 8.290 -0.087 0.147 0.505 84 A N -1.978 120.811 122.820 -0.052 0.000 2.587 84 A HA 0.265 4.596 4.320 0.018 0.000 0.293 84 A C -2.753 174.840 177.584 0.015 0.000 1.087 84 A CA -1.468 50.570 52.037 0.001 0.000 0.692 84 A CB 2.809 21.824 19.000 0.025 0.000 1.291 84 A HN -0.792 7.307 8.150 -0.085 0.000 0.407 85 H N 1.985 121.039 119.070 -0.028 0.000 3.004 85 H HA -0.104 4.416 4.556 -0.059 0.000 0.267 85 H C -0.749 174.640 175.328 0.101 0.000 1.165 85 H CA -0.734 55.325 56.048 0.019 0.000 1.450 85 H CB -0.392 29.420 29.762 0.083 0.000 1.488 85 H HN 0.226 8.623 8.280 0.194 0.000 0.478 86 I N 7.265 128.037 120.570 0.337 0.000 2.638 86 I HA -0.107 4.224 4.170 0.269 0.000 0.286 86 I C 0.362 176.852 176.117 0.621 0.000 1.088 86 I CA -0.972 60.546 61.300 0.363 0.000 1.397 86 I CB 0.242 38.355 38.000 0.188 0.000 1.414 86 I HN -0.343 7.942 8.210 0.126 0.000 0.566 87 D N 4.718 125.370 120.400 0.421 0.000 2.451 87 D HA -0.172 4.628 4.640 0.267 0.000 0.254 87 D C 0.836 177.397 176.300 0.435 0.000 1.204 87 D CA 0.886 55.092 54.000 0.342 0.000 0.896 87 D CB 0.782 41.710 40.800 0.213 0.000 1.136 87 D HN 0.379 8.948 8.370 0.332 0.000 0.499 88 E N 6.723 127.088 120.200 0.274 0.000 2.265 88 E HA -0.302 4.007 4.350 -0.068 0.000 0.196 88 E C 1.647 178.295 176.600 0.081 0.000 0.996 88 E CA 3.118 59.531 56.400 0.022 0.000 0.832 88 E CB -0.065 29.487 29.700 -0.246 0.000 0.756 88 E HN 0.570 9.070 8.360 0.233 0.000 0.491 89 S N -0.580 115.170 115.700 0.084 0.000 2.481 89 S HA -0.102 4.370 4.470 0.003 0.000 0.231 89 S C 0.929 175.553 174.600 0.039 0.000 0.996 89 S CA 2.580 60.801 58.200 0.035 0.000 0.942 89 S CB -0.301 62.909 63.200 0.016 0.000 0.768 89 S HN -0.206 8.436 8.310 0.098 -0.273 0.520 90 L N -0.627 120.649 121.223 0.088 0.000 2.554 90 L HA -0.084 4.178 4.340 -0.129 0.000 0.226 90 L C -0.375 176.245 176.870 -0.416 0.000 1.137 90 L CA 1.110 55.877 54.840 -0.121 0.000 0.863 90 L CB 0.644 42.628 42.059 -0.126 0.000 0.985 90 L HN -0.791 7.518 8.230 0.196 0.039 0.451 91 F N -1.813 118.198 119.950 0.102 0.000 2.623 91 F HA 0.369 4.972 4.527 0.127 0.000 0.361 91 F C -2.654 173.184 175.800 0.062 0.000 1.469 91 F CA -2.618 55.456 58.000 0.122 0.000 1.126 91 F CB 0.591 39.739 39.000 0.248 0.000 1.221 91 F HN -0.643 7.644 8.300 0.249 0.163 0.536 92 P HA -0.017 4.435 4.420 0.052 0.000 0.266 92 P C -1.044 176.353 177.300 0.162 0.000 1.195 92 P CA -0.572 62.584 63.100 0.093 0.000 0.768 92 P CB 0.414 32.151 31.700 0.062 0.000 0.838 93 A N 2.829 125.756 122.820 0.177 0.000 2.366 93 A HA -0.052 4.444 4.320 0.294 0.000 0.249 93 A C -1.090 176.739 177.584 0.409 0.000 1.084 93 A CA -0.205 52.021 52.037 0.316 0.000 0.794 93 A CB 0.755 19.994 19.000 0.399 0.000 1.034 93 A HN -0.266 7.946 8.150 0.104 0.000 0.491 94 A N 0.423 123.460 122.820 0.362 0.000 2.337 94 A HA 0.205 4.628 4.320 0.172 0.000 0.331 94 A C -1.892 175.671 177.584 -0.035 0.000 1.137 94 A CA -0.926 51.218 52.037 0.178 0.000 0.807 94 A CB 2.467 21.529 19.000 0.104 0.000 1.250 94 A HN 0.392 8.757 8.150 0.359 0.000 0.468 98 E N 1.586 121.548 120.200 -0.397 0.000 2.160 98 E HA -0.307 3.820 4.350 -0.372 0.000 0.195 98 E C 0.186 176.659 176.600 -0.210 0.000 0.991 98 E CA 2.497 58.644 56.400 -0.422 0.000 0.810 98 E CB 0.144 29.494 29.700 -0.583 0.000 0.742 98 E HN -0.280 7.806 8.360 -0.457 0.000 0.466 99 H N -1.433 117.614 119.070 -0.037 0.000 2.490 99 H HA 0.197 4.759 4.556 0.009 0.000 0.285 99 H C -0.581 174.739 175.328 -0.013 0.000 1.127 99 H CA -0.810 55.235 56.048 -0.006 0.000 0.993 99 H CB -0.602 29.163 29.762 0.004 0.000 1.653 99 H HN -0.034 8.120 8.280 -0.180 0.018 0.557 100 L N 0.000 121.259 121.223 0.060 0.000 2.949 100 L HA 0.000 4.364 4.340 0.039 0.000 0.249 100 L CA 0.000 54.857 54.840 0.028 0.000 0.813 100 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 100 L HN 0.000 8.182 8.230 0.026 0.064 0.502