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 1b4q_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQEFVNSKIQ PGKVVVFIKP TCPYSRRAQE ILSQLPIKQG LLEFVDITAT DATA SEQUENCE NHTNEIQDYL QQLTGARTVP RVFIGKDSIG GSSDLVSLQQ SGELLTRLKQ DATA SEQUENCE IGALQ 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 A HA 0.000 3.873 4.320 -0.745 0.000 0.244 1 A C 0.000 177.315 177.584 -0.449 0.000 1.274 1 A CA 0.000 51.775 52.037 -0.436 0.000 0.836 1 A CB 0.000 18.814 19.000 -0.310 0.000 0.831 2 Q N 1.487 121.081 119.800 -0.343 0.000 2.596 2 Q HA 0.046 3.780 4.340 -1.011 0.000 0.190 2 Q C 1.059 176.886 176.000 -0.289 0.000 0.905 2 Q CA 1.254 56.803 55.803 -0.422 0.000 0.846 2 Q CB 0.885 29.583 28.738 -0.068 0.000 1.117 2 Q HN 0.031 8.160 8.270 -0.235 0.000 0.630 3 E N -1.075 119.087 120.200 -0.064 0.000 2.396 3 E HA -0.298 4.029 4.350 -0.039 0.000 0.200 3 E C 1.630 178.262 176.600 0.053 0.000 1.023 3 E CA 2.720 59.119 56.400 -0.002 0.000 0.857 3 E CB -0.993 28.729 29.700 0.037 0.000 0.775 3 E HN 0.554 8.896 8.360 -0.031 0.000 0.525 4 F N -0.055 119.777 119.950 -0.196 0.000 2.000 4 F HA -0.328 4.156 4.527 -0.071 0.000 0.295 4 F C 1.662 177.400 175.800 -0.103 0.000 1.159 4 F CA 2.990 60.915 58.000 -0.124 0.000 1.171 4 F CB -0.431 38.501 39.000 -0.112 0.000 0.971 4 F HN -0.381 8.037 8.300 0.201 0.002 0.479 5 V N -3.613 116.318 119.914 0.029 0.000 2.379 5 V HA -0.421 3.842 4.120 0.238 0.000 0.245 5 V C 1.424 177.474 176.094 -0.074 0.000 1.044 5 V CA 3.313 65.624 62.300 0.018 0.000 1.036 5 V CB -0.626 31.068 31.823 -0.216 0.000 0.664 5 V HN -0.406 7.737 8.190 -0.079 0.000 0.453 6 N N -0.419 118.196 118.700 -0.142 0.000 2.205 6 N HA -0.381 4.323 4.740 -0.060 0.000 0.186 6 N C 1.189 176.669 175.510 -0.050 0.000 1.015 6 N CA 2.945 55.949 53.050 -0.076 0.000 0.862 6 N CB -0.163 38.289 38.487 -0.058 0.000 0.986 6 N HN -0.518 7.713 8.380 -0.248 0.000 0.429 7 S N -2.606 113.061 115.700 -0.054 0.000 2.481 7 S HA -0.168 4.277 4.470 -0.042 0.000 0.231 7 S C 0.115 174.679 174.600 -0.060 0.000 0.996 7 S CA 2.201 60.368 58.200 -0.055 0.000 0.942 7 S CB 0.264 63.420 63.200 -0.073 0.000 0.768 7 S HN -0.512 7.651 8.310 -0.060 0.111 0.520 8 K N -0.905 119.461 120.400 -0.055 0.000 2.214 8 K HA -0.004 4.269 4.320 -0.078 0.000 0.201 8 K C 0.368 176.939 176.600 -0.049 0.000 1.049 8 K CA 0.799 57.047 56.287 -0.064 0.000 0.978 8 K CB 1.441 33.895 32.500 -0.075 0.000 0.842 8 K HN -0.519 7.531 8.250 -0.043 0.174 0.474 9 I N -1.345 119.201 120.570 -0.040 0.000 2.471 9 I HA -0.122 4.046 4.170 -0.003 0.000 0.286 9 I C -1.685 174.429 176.117 -0.004 0.000 1.079 9 I CA 0.712 61.996 61.300 -0.026 0.000 1.398 9 I CB -0.452 37.491 38.000 -0.095 0.000 1.403 9 I HN -0.282 7.902 8.210 -0.043 0.000 0.530 10 Q N 4.881 124.689 119.800 0.014 0.000 2.482 10 Q HA 0.392 4.744 4.340 0.020 0.000 0.286 10 Q C -2.543 173.474 176.000 0.028 0.000 1.007 10 Q CA -3.350 52.463 55.803 0.016 0.000 0.801 10 Q CB 2.405 31.142 28.738 -0.002 0.000 1.455 10 Q HN -0.084 8.198 8.270 0.021 0.000 0.398 11 P HA -0.049 4.396 4.420 0.041 0.000 0.264 11 P C 0.439 177.752 177.300 0.021 0.000 1.183 11 P CA 1.349 64.467 63.100 0.030 0.000 0.763 11 P CB -0.204 31.511 31.700 0.024 0.000 0.807 12 G N 1.311 110.126 108.800 0.024 0.000 2.198 12 G HA2 -0.476 3.493 3.960 0.016 0.000 0.260 12 G HA3 -0.476 3.489 3.960 0.009 0.000 0.260 12 G C -1.566 173.339 174.900 0.008 0.000 1.025 12 G CA 0.482 45.590 45.100 0.014 0.000 0.769 12 G HN 0.421 8.730 8.290 0.032 0.000 0.507 13 K N -1.760 118.649 120.400 0.015 0.000 2.513 13 K HA 0.304 4.614 4.320 -0.015 0.000 0.251 13 K C -2.474 174.135 176.600 0.013 0.000 0.939 13 K CA -1.075 55.212 56.287 -0.001 0.000 0.793 13 K CB 2.731 35.224 32.500 -0.012 0.000 1.241 13 K HN -0.724 7.520 8.250 0.030 0.024 0.431 14 V N 6.803 126.709 119.914 -0.013 0.000 2.427 14 V HA 0.344 4.681 4.120 0.060 -0.180 0.286 14 V C -1.570 174.492 176.094 -0.053 0.000 1.034 14 V CA -1.325 60.974 62.300 -0.000 0.000 0.893 14 V CB 1.367 33.176 31.823 -0.023 0.000 0.982 14 V HN -0.028 8.140 8.190 -0.038 0.000 0.452 15 V N 6.424 126.346 119.914 0.013 0.000 2.808 15 V HA 0.228 4.214 4.120 -0.222 0.000 0.308 15 V C -2.499 173.603 176.094 0.013 0.000 1.099 15 V CA -2.058 60.186 62.300 -0.095 0.000 0.920 15 V CB 4.569 36.315 31.823 -0.128 0.000 1.014 15 V HN -0.293 7.976 8.190 0.131 0.000 0.425 16 V N 6.630 126.471 119.914 -0.122 0.000 2.487 16 V HA 0.282 4.574 4.120 0.288 0.000 0.298 16 V C -1.335 174.729 176.094 -0.049 0.000 1.028 16 V CA -2.133 60.219 62.300 0.086 0.000 0.860 16 V CB 1.899 33.830 31.823 0.179 0.000 0.991 16 V HN -0.178 7.854 8.190 -0.263 0.000 0.427 17 F N 7.775 127.864 119.950 0.231 0.000 2.391 17 F HA 0.564 5.392 4.527 0.164 -0.202 0.359 17 F C 0.160 176.063 175.800 0.172 0.000 1.122 17 F CA -0.078 58.039 58.000 0.194 0.000 1.120 17 F CB 0.262 39.395 39.000 0.223 0.000 1.142 17 F HN -0.084 8.626 8.300 0.683 0.000 0.483 18 I N -3.446 117.275 120.570 0.252 0.000 3.457 18 I HA 0.479 4.770 4.170 0.201 0.000 0.307 18 I C -2.394 173.817 176.117 0.155 0.000 1.138 18 I CA -2.123 59.292 61.300 0.192 0.000 0.974 18 I CB 3.340 41.430 38.000 0.149 0.000 1.324 18 I HN 0.750 8.959 8.210 0.191 0.116 0.485 19 K N -1.272 119.199 120.400 0.117 0.000 2.764 19 K HA 0.429 4.803 4.320 0.090 0.000 0.239 19 K C -2.740 173.899 176.600 0.065 0.000 1.048 19 K CA -2.736 53.605 56.287 0.090 0.000 1.057 19 K CB 1.809 34.362 32.500 0.088 0.000 1.251 19 K HN 0.517 8.835 8.250 0.112 0.000 0.524 20 P HA -0.116 4.315 4.420 0.019 0.000 0.231 20 P C -1.361 175.955 177.300 0.027 0.000 1.210 20 P CA 1.179 64.295 63.100 0.026 0.000 1.332 20 P CB -1.102 30.608 31.700 0.015 0.000 1.594 21 T N -0.135 114.440 114.554 0.034 0.000 3.538 21 T HA -0.035 4.330 4.350 0.024 0.000 0.291 21 T C -0.926 173.802 174.700 0.047 0.000 0.851 21 T CA 0.974 63.094 62.100 0.034 0.000 0.957 21 T CB 1.088 69.977 68.868 0.035 0.000 1.163 21 T HN 0.096 8.352 8.240 0.041 0.008 0.624 22 C N 5.969 125.310 119.300 0.067 0.000 2.307 22 C HA 0.583 5.103 4.460 0.099 0.000 0.340 22 C C -1.174 173.886 174.990 0.116 0.000 1.275 22 C CA -2.375 56.706 59.018 0.105 0.000 1.811 22 C CB 0.669 28.481 27.740 0.121 0.000 2.372 22 C HN -0.336 7.935 8.230 0.068 0.000 0.531 23 P HA -0.221 4.198 4.420 -0.002 0.000 0.221 23 P C 0.509 177.809 177.300 -0.000 0.000 1.145 23 P CA 2.217 65.330 63.100 0.021 0.000 0.795 23 P CB -0.122 31.559 31.700 -0.033 0.000 0.775 24 Y N -3.190 117.118 120.300 0.013 0.000 2.200 24 Y HA -0.299 4.260 4.550 0.015 0.000 0.290 24 Y C 2.295 178.211 175.900 0.027 0.000 1.137 24 Y CA 3.773 61.885 58.100 0.019 0.000 1.163 24 Y CB -0.451 38.023 38.460 0.024 0.000 0.988 24 Y HN -0.067 8.429 8.280 0.425 0.039 0.518 25 S N -0.661 115.157 115.700 0.197 0.000 2.382 25 S HA -0.413 4.151 4.470 0.156 0.000 0.228 25 S C 1.881 176.520 174.600 0.066 0.000 1.027 25 S CA 3.374 61.654 58.200 0.135 0.000 0.991 25 S CB -0.500 62.773 63.200 0.123 0.000 0.823 25 S HN -0.549 7.892 8.310 0.217 0.000 0.469 26 R N 0.627 121.143 120.500 0.025 0.000 2.081 26 R HA -0.284 4.012 4.340 -0.072 0.000 0.235 26 R C 2.187 178.459 176.300 -0.045 0.000 1.131 26 R CA 1.916 57.993 56.100 -0.039 0.000 0.960 26 R CB -0.847 29.425 30.300 -0.047 0.000 0.856 26 R HN -0.771 7.441 8.270 0.045 0.085 0.436 27 R N -0.604 119.874 120.500 -0.037 0.000 2.096 27 R HA -0.327 3.976 4.340 -0.061 0.000 0.240 27 R C 2.125 178.427 176.300 0.004 0.000 1.139 27 R CA 3.090 59.164 56.100 -0.044 0.000 0.952 27 R CB -0.813 29.439 30.300 -0.079 0.000 0.854 27 R HN -0.040 8.113 8.270 -0.033 0.098 0.436 28 A N -1.855 120.995 122.820 0.049 0.000 1.933 28 A HA -0.340 4.036 4.320 0.093 0.000 0.218 28 A C 1.758 179.409 177.584 0.111 0.000 1.175 28 A CA 3.497 55.594 52.037 0.099 0.000 0.628 28 A CB -0.764 18.324 19.000 0.147 0.000 0.814 28 A HN -0.426 7.682 8.150 0.062 0.079 0.444 29 Q N -3.227 116.576 119.800 0.006 0.000 2.123 29 Q HA -0.346 3.901 4.340 -0.156 0.000 0.199 29 Q C 2.584 178.507 176.000 -0.128 0.000 0.966 29 Q CA 3.076 58.755 55.803 -0.207 0.000 0.845 29 Q CB -0.317 28.146 28.738 -0.458 0.000 0.907 29 Q HN -0.543 7.601 8.270 -0.012 0.118 0.439 30 E N -0.903 119.252 120.200 -0.075 0.000 2.072 30 E HA -0.252 4.057 4.350 -0.067 0.000 0.190 30 E C 2.432 179.033 176.600 0.001 0.000 0.982 30 E CA 2.554 58.925 56.400 -0.048 0.000 0.803 30 E CB -0.012 29.658 29.700 -0.050 0.000 0.755 30 E HN 0.101 8.213 8.360 -0.067 0.208 0.453 31 I N 0.611 121.196 120.570 0.024 0.000 2.130 31 I HA -0.268 3.917 4.170 0.026 0.000 0.234 31 I C 1.443 177.603 176.117 0.073 0.000 1.067 31 I CA 1.804 63.128 61.300 0.041 0.000 1.339 31 I CB 0.052 38.077 38.000 0.042 0.000 1.073 31 I HN 0.064 8.288 8.210 0.022 0.000 0.405 32 L N -1.265 120.028 121.223 0.116 0.000 2.351 32 L HA -0.392 4.005 4.340 0.095 0.000 0.220 32 L C 2.609 179.581 176.870 0.170 0.000 1.127 32 L CA 2.915 57.841 54.840 0.142 0.000 0.786 32 L CB -0.966 41.208 42.059 0.191 0.000 0.914 32 L HN -0.358 7.945 8.230 0.123 0.000 0.443 33 S N -0.462 115.338 115.700 0.167 0.000 2.423 33 S HA -0.222 4.387 4.470 0.232 0.000 0.231 33 S C 1.196 175.845 174.600 0.082 0.000 1.014 33 S CA 2.386 60.672 58.200 0.145 0.000 0.965 33 S CB -0.089 63.144 63.200 0.055 0.000 0.785 33 S HN -0.451 7.771 8.310 0.130 0.166 0.495 34 Q N -1.903 117.932 119.800 0.058 0.000 2.360 34 Q HA 0.020 4.380 4.340 0.033 0.000 0.202 34 Q C -0.126 175.896 176.000 0.037 0.000 0.915 34 Q CA -1.212 54.613 55.803 0.037 0.000 0.943 34 Q CB 0.376 29.128 28.738 0.024 0.000 1.064 34 Q HN 0.192 8.347 8.270 0.060 0.151 0.511 35 L N 2.780 124.032 121.223 0.047 0.000 2.290 35 L HA 0.304 4.661 4.340 0.029 0.000 0.284 35 L C -1.271 175.617 176.870 0.030 0.000 1.078 35 L CA -2.598 52.264 54.840 0.036 0.000 0.815 35 L CB 0.221 42.304 42.059 0.039 0.000 1.162 35 L HN -0.677 7.392 8.230 0.064 0.200 0.435 36 P HA 0.065 4.495 4.420 0.018 0.000 0.244 36 P C -1.884 175.422 177.300 0.011 0.000 1.723 36 P CA -0.403 62.707 63.100 0.016 0.000 1.110 36 P CB -2.113 29.594 31.700 0.012 0.000 1.972 37 I N 1.328 121.904 120.570 0.010 0.000 2.764 37 I HA -0.163 4.007 4.170 0.000 0.000 0.294 37 I C 0.619 176.733 176.117 -0.005 0.000 1.045 37 I CA -0.639 60.661 61.300 -0.001 0.000 1.340 37 I CB 0.779 38.773 38.000 -0.011 0.000 1.436 37 I HN 0.109 8.280 8.210 0.017 0.049 0.567 38 K N 3.416 123.811 120.400 -0.009 0.000 2.251 38 K HA -0.195 4.121 4.320 -0.006 0.000 0.247 38 K C 1.731 178.323 176.600 -0.015 0.000 1.098 38 K CA 1.085 57.366 56.287 -0.010 0.000 0.800 38 K CB -0.093 32.400 32.500 -0.012 0.000 1.086 38 K HN -0.231 8.013 8.250 -0.010 0.000 0.520 39 Q N -1.166 118.625 119.800 -0.015 0.000 0.602 39 Q HA -0.237 4.096 4.340 -0.012 0.000 0.919 39 Q C 2.163 178.146 176.000 -0.028 0.000 0.845 39 Q CA 1.683 57.476 55.803 -0.017 0.000 0.882 39 Q CB -0.117 28.612 28.738 -0.015 0.000 1.220 39 Q HN 0.245 8.507 8.270 -0.013 0.000 0.127 40 G N -1.304 107.476 108.800 -0.033 0.000 3.180 40 G HA2 -0.102 3.826 3.960 -0.053 0.000 0.246 40 G HA3 -0.102 3.831 3.960 -0.046 0.000 0.246 40 G C -1.182 173.679 174.900 -0.065 0.000 0.939 40 G CA 0.392 45.462 45.100 -0.049 0.000 1.920 40 G HN 0.231 8.505 8.290 -0.027 0.000 0.612 41 L N -0.495 120.688 121.223 -0.066 0.000 2.357 41 L HA 0.136 4.438 4.340 -0.065 0.000 0.211 41 L C -0.961 175.842 176.870 -0.112 0.000 1.075 41 L CA 0.467 55.265 54.840 -0.070 0.000 0.830 41 L CB 1.543 43.574 42.059 -0.045 0.000 0.996 41 L HN 0.215 8.307 8.230 -0.057 0.104 0.467 42 L N -1.849 119.288 121.223 -0.145 0.000 2.307 42 L HA 0.276 4.619 4.340 -0.238 -0.146 0.282 42 L C -1.432 175.177 176.870 -0.436 0.000 1.051 42 L CA -0.815 53.870 54.840 -0.259 0.000 0.804 42 L CB 1.400 43.333 42.059 -0.210 0.000 1.197 42 L HN -0.882 7.281 8.230 -0.113 0.000 0.431 43 E N 5.394 125.214 120.200 -0.634 0.000 2.456 43 E HA 0.290 4.233 4.350 -0.677 0.000 0.276 43 E C -2.161 173.794 176.600 -1.075 0.000 0.981 43 E CA -1.432 54.538 56.400 -0.718 0.000 0.814 43 E CB 3.796 33.284 29.700 -0.354 0.000 1.382 43 E HN -0.444 7.583 8.360 -0.555 0.000 0.459 44 F N -0.561 119.334 119.950 -0.093 0.000 2.553 44 F HA 0.293 4.866 4.527 -0.098 -0.104 0.335 44 F C -0.690 175.025 175.800 -0.142 0.000 1.148 44 F CA -1.169 56.774 58.000 -0.096 0.000 0.963 44 F CB 1.936 40.909 39.000 -0.046 0.000 1.217 44 F HN 0.162 8.337 8.300 -0.209 0.000 0.441 45 V N 6.209 126.049 119.914 -0.124 0.000 2.334 45 V HA -0.021 4.017 4.120 -0.137 0.000 0.267 45 V C -1.091 174.988 176.094 -0.026 0.000 1.040 45 V CA -0.908 61.267 62.300 -0.208 0.000 0.866 45 V CB 0.579 31.989 31.823 -0.688 0.000 1.019 45 V HN 1.340 9.284 8.190 -0.198 0.127 0.468 46 D N 9.483 129.905 120.400 0.038 0.000 2.402 46 D HA 0.209 5.084 4.640 0.104 -0.173 0.235 46 D C 1.502 177.869 176.300 0.113 0.000 1.226 46 D CA 0.323 54.372 54.000 0.082 0.000 0.918 46 D CB -0.695 40.141 40.800 0.060 0.000 1.043 46 D HN 0.283 8.666 8.370 0.022 0.000 0.506 47 I N -0.834 119.842 120.570 0.177 0.000 3.164 47 I HA -0.299 4.018 4.170 0.245 0.000 0.278 47 I C 0.115 176.309 176.117 0.129 0.000 1.320 47 I CA 1.908 63.334 61.300 0.209 0.000 1.422 47 I CB -1.250 36.905 38.000 0.259 0.000 1.066 47 I HN -0.438 7.894 8.210 0.204 0.000 0.503 48 T N -1.674 112.934 114.554 0.090 0.000 3.033 48 T HA -0.082 4.291 4.350 0.038 0.000 0.248 48 T C 1.153 175.869 174.700 0.026 0.000 1.040 48 T CA 1.457 63.585 62.100 0.048 0.000 1.133 48 T CB 0.034 68.928 68.868 0.043 0.000 0.895 48 T HN -0.184 7.989 8.240 0.093 0.124 0.465 49 A N 2.255 125.097 122.820 0.037 0.000 2.281 49 A HA 0.099 4.425 4.320 0.009 0.000 0.231 49 A C -0.044 177.556 177.584 0.026 0.000 1.317 49 A CA 1.568 53.618 52.037 0.022 0.000 0.959 49 A CB -1.168 17.846 19.000 0.022 0.000 0.900 49 A HN -0.431 7.749 8.150 0.051 0.000 0.497 50 T N -3.200 111.371 114.554 0.029 0.000 3.186 50 T HA 0.014 4.402 4.350 0.063 0.000 0.292 50 T C -0.373 174.245 174.700 -0.136 0.000 0.915 50 T CA -0.667 61.472 62.100 0.065 0.000 0.902 50 T CB 0.558 69.558 68.868 0.219 0.000 1.192 50 T HN -0.541 7.574 8.240 0.019 0.136 0.563 51 N N 0.893 119.456 118.700 -0.230 0.000 6.841 51 N HA -0.448 4.125 4.740 -0.278 0.000 0.420 51 N C -1.408 173.729 175.510 -0.621 0.000 0.944 51 N CA 2.571 55.302 53.050 -0.531 0.000 1.444 51 N CB -0.807 37.171 38.487 -0.848 0.000 0.807 51 N HN -0.729 7.590 8.380 -0.101 0.000 0.332 52 H N -8.944 110.133 119.070 0.012 0.000 2.822 52 H HA -0.349 4.293 4.556 -0.040 -0.110 0.295 52 H C 0.743 176.065 175.328 -0.010 0.000 1.151 52 H CA 0.687 56.712 56.048 -0.038 0.000 1.151 52 H CB -2.308 27.367 29.762 -0.144 0.000 1.343 52 H HN 0.346 8.409 8.280 -0.362 0.000 0.382 53 T N 0.188 114.767 114.554 0.042 0.000 2.592 53 T HA -0.523 4.020 4.350 0.093 -0.136 0.267 53 T C 1.675 176.417 174.700 0.069 0.000 1.060 53 T CA 3.879 66.018 62.100 0.065 0.000 1.167 53 T CB -0.239 68.654 68.868 0.042 0.000 0.863 53 T HN 0.355 8.548 8.240 -0.020 0.034 0.431 54 N N 0.076 118.807 118.700 0.052 0.000 2.205 54 N HA -0.235 4.530 4.740 0.042 0.000 0.186 54 N C 2.552 178.086 175.510 0.041 0.000 1.015 54 N CA 2.803 55.878 53.050 0.042 0.000 0.862 54 N CB -1.102 37.402 38.487 0.030 0.000 0.986 54 N HN 0.336 8.743 8.380 0.044 0.000 0.429 55 E N 0.745 120.968 120.200 0.039 0.000 2.077 55 E HA -0.237 4.120 4.350 0.011 0.000 0.193 55 E C 2.453 179.072 176.600 0.031 0.000 0.989 55 E CA 2.800 59.205 56.400 0.009 0.000 0.800 55 E CB -0.546 29.118 29.700 -0.060 0.000 0.746 55 E HN -0.411 7.858 8.360 0.055 0.123 0.452 56 I N 0.399 120.995 120.570 0.042 0.000 2.163 56 I HA -0.477 3.717 4.170 0.041 0.000 0.240 56 I C 1.925 178.085 176.117 0.072 0.000 1.081 56 I CA 4.678 66.016 61.300 0.064 0.000 1.353 56 I CB -0.103 37.975 38.000 0.130 0.000 1.054 56 I HN -0.503 7.740 8.210 0.056 0.000 0.407 57 Q N -0.549 119.290 119.800 0.065 0.000 2.096 57 Q HA -0.478 3.884 4.340 0.038 0.000 0.204 57 Q C 2.474 178.499 176.000 0.042 0.000 0.982 57 Q CA 3.617 59.450 55.803 0.049 0.000 0.850 57 Q CB -0.669 28.099 28.738 0.050 0.000 0.901 57 Q HN -0.430 7.886 8.270 0.076 0.000 0.422 58 D N -0.884 119.543 120.400 0.044 0.000 2.190 58 D HA -0.280 4.362 4.640 0.004 0.000 0.200 58 D C 2.094 178.408 176.300 0.023 0.000 0.992 58 D CA 3.597 57.612 54.000 0.024 0.000 0.854 58 D CB -0.349 40.466 40.800 0.026 0.000 0.936 58 D HN 0.385 8.673 8.370 0.048 0.111 0.462 59 Y N 0.680 120.948 120.300 -0.053 0.000 2.206 59 Y HA -0.234 4.286 4.550 -0.050 0.000 0.292 59 Y C 1.510 177.373 175.900 -0.062 0.000 1.123 59 Y CA 3.442 61.505 58.100 -0.063 0.000 1.142 59 Y CB 0.461 38.871 38.460 -0.084 0.000 1.006 59 Y HN -0.796 7.432 8.280 0.162 0.149 0.518 60 L N -1.461 119.826 121.223 0.106 0.000 2.081 60 L HA -0.576 3.844 4.340 0.133 0.000 0.212 60 L C 2.180 179.053 176.870 0.006 0.000 1.080 60 L CA 3.156 58.034 54.840 0.064 0.000 0.754 60 L CB -0.849 41.226 42.059 0.026 0.000 0.893 60 L HN 0.910 9.017 8.230 0.113 0.191 0.433 61 Q N -0.405 119.378 119.800 -0.029 0.000 1.993 61 Q HA -0.440 3.903 4.340 -0.031 -0.022 0.202 61 Q C 1.895 177.837 176.000 -0.096 0.000 0.984 61 Q CA 3.162 58.935 55.803 -0.050 0.000 0.837 61 Q CB -0.389 28.323 28.738 -0.044 0.000 0.902 61 Q HN 0.548 8.688 8.270 -0.013 0.121 0.423 62 Q N -1.002 118.693 119.800 -0.175 0.000 2.119 62 Q HA -0.260 3.991 4.340 -0.149 0.000 0.201 62 Q C 2.278 178.132 176.000 -0.243 0.000 0.972 62 Q CA 2.542 58.211 55.803 -0.224 0.000 0.847 62 Q CB 0.160 28.706 28.738 -0.319 0.000 0.903 62 Q HN -0.844 7.313 8.270 -0.189 0.000 0.433 63 L N -2.603 118.438 121.223 -0.305 0.000 2.027 63 L HA -0.161 4.073 4.340 -0.177 0.000 0.206 63 L C 1.160 178.034 176.870 0.006 0.000 1.074 63 L CA 2.837 57.590 54.840 -0.144 0.000 0.745 63 L CB 0.347 42.409 42.059 0.005 0.000 0.898 63 L HN 0.394 8.274 8.230 -0.374 0.126 0.433 64 T N -5.306 109.263 114.554 0.026 0.000 3.205 64 T HA 0.085 4.447 4.350 0.021 0.000 0.238 64 T C 0.601 175.286 174.700 -0.025 0.000 0.974 64 T CA 0.766 62.874 62.100 0.014 0.000 1.246 64 T CB 2.914 71.779 68.868 -0.005 0.000 1.007 64 T HN 0.025 8.158 8.240 0.014 0.115 0.414 65 G N 1.906 110.687 108.800 -0.031 0.000 4.003 65 G HA2 -0.173 3.853 3.960 -0.043 0.000 0.204 65 G HA3 -0.173 3.766 3.960 -0.035 0.000 0.204 65 G C -1.810 173.071 174.900 -0.032 0.000 1.077 65 G CA 0.294 45.372 45.100 -0.037 0.000 0.872 65 G HN -0.580 7.697 8.290 -0.021 0.000 0.350 66 A N 1.951 124.753 122.820 -0.030 0.000 2.306 66 A HA 0.250 4.555 4.320 -0.026 0.000 0.314 66 A C -1.635 175.941 177.584 -0.013 0.000 1.164 66 A CA -0.380 51.642 52.037 -0.026 0.000 0.822 66 A CB 1.356 20.337 19.000 -0.032 0.000 1.130 66 A HN -0.614 7.515 8.150 -0.035 0.000 0.496 67 R N 0.136 120.630 120.500 -0.009 0.000 2.696 67 R HA 0.141 4.492 4.340 0.018 0.000 0.355 67 R C -0.917 175.391 176.300 0.013 0.000 1.138 67 R CA -0.855 55.250 56.100 0.008 0.000 1.059 67 R CB -0.676 29.627 30.300 0.005 0.000 1.380 67 R HN 0.172 8.410 8.270 -0.015 0.023 0.578 68 T N -0.698 113.857 114.554 0.003 0.000 2.816 68 T HA -0.065 4.277 4.350 -0.013 0.000 0.282 68 T C -1.012 173.707 174.700 0.032 0.000 0.993 68 T CA -1.217 60.879 62.100 -0.006 0.000 0.994 68 T CB 1.276 70.120 68.868 -0.039 0.000 1.025 68 T HN -0.399 7.757 8.240 -0.005 0.081 0.529 69 V N 0.983 120.915 119.914 0.030 0.000 2.459 69 V HA 0.244 4.439 4.120 0.124 0.000 0.295 69 V C -0.716 175.439 176.094 0.102 0.000 1.029 69 V CA -3.685 58.669 62.300 0.089 0.000 0.874 69 V CB 0.590 32.471 31.823 0.095 0.000 0.985 69 V HN 0.132 8.316 8.190 -0.010 0.000 0.438 70 P HA 0.393 5.035 4.420 0.192 -0.107 0.312 70 P C -1.251 176.146 177.300 0.162 0.000 1.308 70 P CA -0.973 62.231 63.100 0.174 0.000 0.743 70 P CB 1.779 33.590 31.700 0.185 0.000 1.364 71 R N -2.371 118.272 120.500 0.239 0.000 2.797 71 R HA 0.335 4.703 4.340 0.048 0.000 0.274 71 R C -0.901 175.572 176.300 0.288 0.000 1.652 71 R CA -1.239 54.982 56.100 0.201 0.000 1.175 71 R CB 1.129 31.597 30.300 0.280 0.000 1.283 71 R HN -0.227 8.229 8.270 0.310 0.000 0.513 72 V N 3.597 123.545 119.914 0.056 0.000 2.904 72 V HA 0.219 4.649 4.120 0.311 -0.124 0.305 72 V C -0.865 175.132 176.094 -0.162 0.000 1.067 72 V CA -0.112 62.252 62.300 0.107 0.000 1.044 72 V CB 1.286 33.142 31.823 0.055 0.000 1.050 72 V HN -0.085 8.096 8.190 -0.015 0.000 0.475 73 F N 2.710 122.747 119.950 0.145 0.000 2.949 73 F HA 0.206 4.897 4.527 0.103 -0.102 0.376 73 F C -1.211 174.632 175.800 0.073 0.000 1.205 73 F CA -0.920 57.153 58.000 0.122 0.000 1.155 73 F CB 2.238 41.348 39.000 0.183 0.000 1.495 73 F HN -0.314 8.195 8.300 0.349 0.000 0.551 74 I N 3.225 123.884 120.570 0.148 0.000 2.505 74 I HA -0.084 4.145 4.170 0.097 0.000 0.287 74 I C 0.498 176.689 176.117 0.123 0.000 1.104 74 I CA -1.412 59.951 61.300 0.105 0.000 1.387 74 I CB -2.229 35.805 38.000 0.056 0.000 1.404 74 I HN -0.312 7.941 8.210 0.071 0.000 0.528 75 G N 8.815 117.681 108.800 0.111 0.000 2.578 75 G HA2 -0.438 3.835 3.960 0.075 0.000 0.275 75 G HA3 -0.438 3.570 3.960 0.080 0.000 0.275 75 G C -1.089 173.904 174.900 0.156 0.000 1.271 75 G CA 0.504 45.664 45.100 0.099 0.000 0.941 75 G HN -0.111 8.236 8.290 0.094 0.000 0.564 76 K N 1.531 122.012 120.400 0.135 0.000 2.487 76 K HA -0.132 4.309 4.320 0.202 0.000 0.192 76 K C -0.776 175.966 176.600 0.236 0.000 1.027 76 K CA 0.599 56.992 56.287 0.177 0.000 1.054 76 K CB -0.074 32.492 32.500 0.111 0.000 0.824 76 K HN 0.064 8.372 8.250 0.098 0.000 0.510 77 D N 1.194 121.701 120.400 0.179 0.000 2.316 77 D HA 0.070 4.781 4.640 0.119 0.000 0.245 77 D C -1.575 174.775 176.300 0.084 0.000 1.171 77 D CA 0.276 54.349 54.000 0.122 0.000 0.856 77 D CB 0.823 41.662 40.800 0.066 0.000 1.090 77 D HN -0.601 7.779 8.370 0.148 0.078 0.476 78 S N 2.134 117.831 115.700 -0.005 0.000 2.565 78 S HA -0.054 4.206 4.470 -0.574 -0.134 0.276 78 S C 0.961 175.440 174.600 -0.200 0.000 1.326 78 S CA -0.284 57.713 58.200 -0.338 0.000 1.045 78 S CB 0.756 63.670 63.200 -0.477 0.000 0.918 78 S HN 0.316 8.658 8.310 0.054 0.000 0.505 79 I N -1.351 119.090 120.570 -0.215 0.000 4.035 79 I HA 0.343 4.468 4.170 -0.076 0.000 0.321 79 I C -0.243 175.811 176.117 -0.106 0.000 1.289 79 I CA -0.791 60.444 61.300 -0.108 0.000 1.236 79 I CB 1.184 39.147 38.000 -0.061 0.000 1.076 79 I HN -0.297 7.728 8.210 -0.308 0.000 0.418 80 G N -1.325 107.380 108.800 -0.158 0.000 2.280 80 G HA2 -0.169 3.721 3.960 -0.117 0.000 0.277 80 G HA3 -0.169 3.905 3.960 -0.066 -0.153 0.277 80 G C -1.701 173.152 174.900 -0.079 0.000 1.288 80 G CA -0.867 44.170 45.100 -0.106 0.000 1.075 80 G HN -0.930 7.207 8.290 -0.255 0.000 0.480 81 G N -1.772 107.012 108.800 -0.028 0.000 2.714 81 G HA2 0.357 4.486 3.960 0.023 0.000 0.197 81 G HA3 0.357 4.328 3.960 0.018 0.000 0.197 81 G C 0.059 174.993 174.900 0.056 0.000 1.449 81 G CA -0.788 44.323 45.100 0.017 0.000 1.065 81 G HN -0.325 8.231 8.290 -0.025 -0.281 0.575 82 S N 1.008 116.772 115.700 0.107 0.000 2.329 82 S HA -0.256 4.283 4.470 0.114 0.000 0.215 82 S C 2.065 176.737 174.600 0.121 0.000 1.031 82 S CA 3.439 61.725 58.200 0.143 0.000 0.985 82 S CB -0.150 63.203 63.200 0.254 0.000 0.917 82 S HN 0.496 8.873 8.310 0.113 0.000 0.441 83 S N -0.037 115.754 115.700 0.152 0.000 2.420 83 S HA -0.340 4.197 4.470 0.111 0.000 0.237 83 S C 1.554 176.189 174.600 0.059 0.000 1.023 83 S CA 3.064 61.331 58.200 0.112 0.000 0.991 83 S CB -0.433 62.836 63.200 0.116 0.000 0.792 83 S HN 0.505 8.934 8.310 0.199 0.000 0.488 84 D N 0.508 120.933 120.400 0.043 0.000 2.120 84 D HA -0.185 4.463 4.640 0.014 0.000 0.202 84 D C 1.861 178.172 176.300 0.018 0.000 0.972 84 D CA 3.400 57.410 54.000 0.017 0.000 0.837 84 D CB -0.207 40.590 40.800 -0.005 0.000 0.989 84 D HN -0.085 8.175 8.370 0.050 0.140 0.469 85 L N -0.115 121.124 121.223 0.027 0.000 1.971 85 L HA -0.396 3.954 4.340 0.017 0.000 0.215 85 L C 1.585 178.472 176.870 0.028 0.000 1.072 85 L CA 3.209 58.066 54.840 0.028 0.000 0.758 85 L CB 0.033 42.119 42.059 0.045 0.000 0.889 85 L HN -0.477 7.705 8.230 0.035 0.069 0.433 86 V N -3.398 116.537 119.914 0.034 0.000 2.252 86 V HA -0.638 3.497 4.120 0.024 0.000 0.249 86 V C 1.924 178.031 176.094 0.021 0.000 1.056 86 V CA 4.031 66.347 62.300 0.027 0.000 1.022 86 V CB -1.158 30.681 31.823 0.027 0.000 0.641 86 V HN -0.376 7.840 8.190 0.044 0.000 0.445 87 S N -0.828 114.885 115.700 0.022 0.000 2.392 87 S HA -0.372 4.108 4.470 0.016 0.000 0.232 87 S C 2.272 176.879 174.600 0.012 0.000 1.041 87 S CA 3.709 61.918 58.200 0.016 0.000 1.026 87 S CB -0.227 62.982 63.200 0.015 0.000 0.845 87 S HN -0.653 7.673 8.310 0.028 0.000 0.465 88 L N 0.113 121.343 121.223 0.012 0.000 2.095 88 L HA -0.224 4.121 4.340 0.008 0.000 0.204 88 L C 1.741 178.618 176.870 0.012 0.000 1.080 88 L CA 2.384 57.230 54.840 0.010 0.000 0.759 88 L CB -0.263 41.801 42.059 0.009 0.000 0.914 88 L HN -0.324 7.789 8.230 0.014 0.125 0.439 89 Q N -0.500 119.309 119.800 0.015 0.000 2.002 89 Q HA -0.327 4.022 4.340 0.016 0.000 0.204 89 Q C 3.175 179.183 176.000 0.012 0.000 0.988 89 Q CA 3.222 59.035 55.803 0.016 0.000 0.843 89 Q CB -0.495 28.254 28.738 0.019 0.000 0.908 89 Q HN 0.033 8.238 8.270 0.018 0.076 0.420 90 Q N -0.914 118.893 119.800 0.011 0.000 2.226 90 Q HA -0.220 4.125 4.340 0.008 0.000 0.204 90 Q C 1.902 177.907 176.000 0.008 0.000 0.975 90 Q CA 2.336 58.145 55.803 0.009 0.000 0.866 90 Q CB -0.428 28.315 28.738 0.008 0.000 0.915 90 Q HN -0.230 8.047 8.270 0.013 0.000 0.440 91 S N -2.347 113.358 115.700 0.009 0.000 2.470 91 S HA -0.051 4.423 4.470 0.007 0.000 0.225 91 S C 1.058 175.662 174.600 0.007 0.000 1.006 91 S CA 1.036 59.241 58.200 0.007 0.000 0.934 91 S CB 0.700 63.904 63.200 0.007 0.000 0.778 91 S HN -0.570 7.614 8.310 0.010 0.131 0.517 92 G N 0.565 109.370 108.800 0.008 0.000 2.199 92 G HA2 -0.316 3.650 3.960 0.009 0.000 0.254 92 G HA3 -0.316 3.649 3.960 0.008 0.000 0.254 92 G C -0.108 174.797 174.900 0.009 0.000 0.982 92 G CA 0.695 45.800 45.100 0.009 0.000 0.632 92 G HN 0.324 8.450 8.290 0.009 0.169 0.529 93 E N 0.775 120.979 120.200 0.008 0.000 2.268 93 E HA -0.222 4.132 4.350 0.007 0.000 0.195 93 E C 1.168 177.774 176.600 0.009 0.000 0.995 93 E CA 1.806 58.210 56.400 0.008 0.000 0.836 93 E CB 0.019 29.723 29.700 0.006 0.000 0.763 93 E HN -0.449 7.825 8.360 0.008 0.091 0.491 94 L N -0.162 121.067 121.223 0.011 0.000 1.948 94 L HA -0.318 4.029 4.340 0.012 0.000 0.212 94 L C 1.213 178.092 176.870 0.014 0.000 1.074 94 L CA 3.650 58.498 54.840 0.013 0.000 0.753 94 L CB -0.266 41.803 42.059 0.016 0.000 0.888 94 L HN -0.721 7.481 8.230 0.011 0.034 0.432 95 L N -5.844 115.387 121.223 0.014 0.000 2.189 95 L HA -0.381 3.968 4.340 0.015 0.000 0.214 95 L C 1.821 178.698 176.870 0.012 0.000 1.097 95 L CA 3.099 57.947 54.840 0.014 0.000 0.764 95 L CB -1.074 40.992 42.059 0.012 0.000 0.900 95 L HN -0.203 8.035 8.230 0.014 0.000 0.436 96 T N 2.167 116.728 114.554 0.011 0.000 2.708 96 T HA -0.404 3.952 4.350 0.010 0.000 0.266 96 T C 1.570 176.277 174.700 0.012 0.000 1.037 96 T CA 5.374 67.480 62.100 0.010 0.000 1.146 96 T CB -0.485 68.388 68.868 0.009 0.000 0.865 96 T HN -0.572 7.553 8.240 0.011 0.122 0.435 97 R N 1.380 121.888 120.500 0.013 0.000 2.127 97 R HA -0.239 4.110 4.340 0.016 0.000 0.238 97 R C 2.575 178.886 176.300 0.019 0.000 1.134 97 R CA 2.801 58.910 56.100 0.016 0.000 0.975 97 R CB -0.527 29.784 30.300 0.017 0.000 0.865 97 R HN -0.445 7.749 8.270 0.012 0.083 0.447 98 L N -1.613 119.620 121.223 0.018 0.000 2.109 98 L HA -0.298 4.054 4.340 0.020 0.000 0.207 98 L C 1.699 178.578 176.870 0.014 0.000 1.086 98 L CA 3.626 58.476 54.840 0.017 0.000 0.760 98 L CB -0.368 41.700 42.059 0.015 0.000 0.910 98 L HN -0.136 7.994 8.230 0.016 0.110 0.437 99 K N 0.068 120.475 120.400 0.012 0.000 1.985 99 K HA -0.397 3.929 4.320 0.009 0.000 0.210 99 K C 2.044 178.650 176.600 0.011 0.000 1.047 99 K CA 3.292 59.585 56.287 0.010 0.000 0.932 99 K CB -0.043 32.462 32.500 0.009 0.000 0.716 99 K HN 0.208 8.263 8.250 0.012 0.202 0.439 100 Q N -3.089 116.718 119.800 0.012 0.000 2.248 100 Q HA -0.260 4.086 4.340 0.010 0.000 0.208 100 Q C 1.917 177.925 176.000 0.013 0.000 0.984 100 Q CA 2.371 58.181 55.803 0.012 0.000 0.875 100 Q CB -0.177 28.569 28.738 0.013 0.000 0.910 100 Q HN -0.021 8.256 8.270 0.012 0.000 0.433 101 I N -10.424 110.155 120.570 0.015 0.000 3.854 101 I HA 0.336 4.515 4.170 0.015 0.000 0.312 101 I C 0.128 176.252 176.117 0.012 0.000 1.273 101 I CA -0.509 60.800 61.300 0.016 0.000 1.298 101 I CB 0.579 38.592 38.000 0.021 0.000 1.071 101 I HN -0.956 7.235 8.210 0.016 0.028 0.428 102 G N -0.671 108.135 108.800 0.010 0.000 2.248 102 G HA2 -0.369 3.595 3.960 0.007 0.000 0.252 102 G HA3 -0.369 3.595 3.960 0.006 0.000 0.252 102 G C -0.650 174.253 174.900 0.005 0.000 1.085 102 G CA 0.312 45.416 45.100 0.007 0.000 0.845 102 G HN -0.008 8.077 8.290 0.011 0.212 0.494 103 A N -1.124 121.700 122.820 0.007 0.000 2.178 103 A HA 0.185 4.505 4.320 0.000 0.000 0.211 103 A C -0.870 176.715 177.584 0.001 0.000 1.157 103 A CA 0.325 52.364 52.037 0.003 0.000 0.780 103 A CB 0.857 19.862 19.000 0.008 0.000 0.828 103 A HN 0.481 8.517 8.150 0.010 0.120 0.476 104 L N -6.913 114.312 121.223 0.004 0.000 2.472 104 L HA 0.447 4.789 4.340 0.003 0.000 0.256 104 L C -0.888 175.983 176.870 0.003 0.000 1.111 104 L CA -1.613 53.230 54.840 0.004 0.000 0.800 104 L CB 1.159 43.222 42.059 0.007 0.000 1.286 104 L HN -0.894 7.293 8.230 0.006 0.047 0.479 105 Q N 0.000 119.802 119.800 0.003 0.000 2.315 105 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 105 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 105 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 105 Q HN 0.000 8.273 8.270 0.004 0.000 0.481