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 1ego_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQTVIFGRSG CPYCVRAKDL AEKLSNERDD FQYQYVDIRA EGITKEDLQQ DATA SEQUENCE KAGKPVETVP QIFVDQQHIG GYTDFAAWVK ENLDA 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 4.527 4.480 0.079 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.356 55.300 0.094 0.000 0.988 1 M CB 0.000 32.722 32.600 0.204 0.000 1.302 2 Q N -0.235 119.549 119.800 -0.027 0.000 2.377 2 Q HA 1.141 5.609 4.340 -0.214 -0.257 0.271 2 Q C -1.185 174.757 176.000 -0.095 0.000 1.077 2 Q CA -1.744 53.990 55.803 -0.115 0.000 0.820 2 Q CB 4.407 33.112 28.738 -0.054 0.000 1.347 2 Q HN 0.411 9.008 8.270 0.038 -0.304 0.444 3 T N 6.103 120.562 114.554 -0.159 0.000 2.907 3 T HA 0.538 5.014 4.350 0.041 -0.102 0.292 3 T C -1.707 173.002 174.700 0.016 0.000 1.043 3 T CA -0.821 61.264 62.100 -0.024 0.000 1.003 3 T CB 3.418 72.298 68.868 0.021 0.000 1.084 3 T HN 0.652 8.652 8.240 -0.236 0.099 0.483 4 V N 2.830 122.778 119.914 0.056 0.000 2.577 4 V HA 0.492 4.760 4.120 -0.042 -0.174 0.303 4 V C -2.086 174.036 176.094 0.047 0.000 1.042 4 V CA -1.260 61.061 62.300 0.035 0.000 0.872 4 V CB 2.592 34.492 31.823 0.128 0.000 0.998 4 V HN 1.050 9.283 8.190 0.072 0.000 0.423 5 I N 5.237 125.733 120.570 -0.124 0.000 2.362 5 I HA 0.228 4.390 4.170 -0.015 0.000 0.289 5 I C -1.585 174.397 176.117 -0.226 0.000 0.994 5 I CA -0.792 60.418 61.300 -0.151 0.000 1.158 5 I CB 1.558 39.366 38.000 -0.321 0.000 1.315 5 I HN 0.571 8.672 8.210 -0.181 0.000 0.451 6 F N 6.830 126.716 119.950 -0.105 0.000 2.441 6 F HA 0.420 5.041 4.527 -0.070 -0.136 0.337 6 F C -0.554 175.211 175.800 -0.059 0.000 1.182 6 F CA -1.384 56.583 58.000 -0.055 0.000 1.279 6 F CB -1.009 38.012 39.000 0.035 0.000 1.614 6 F HN 0.132 8.677 8.300 0.408 0.000 0.574 7 G N 0.192 108.977 108.800 -0.025 0.000 2.827 7 G HA2 0.692 4.707 3.960 0.092 0.000 0.296 7 G HA3 0.692 4.656 3.960 0.006 0.000 0.296 7 G C -2.582 172.371 174.900 0.089 0.000 1.362 7 G CA -0.295 44.824 45.100 0.031 0.000 0.809 7 G HN 0.430 8.596 8.290 -0.206 0.000 0.522 8 R N -2.108 118.478 120.500 0.143 0.000 2.803 8 R HA 0.418 4.946 4.340 0.314 0.000 0.276 8 R C -0.724 175.716 176.300 0.234 0.000 0.978 8 R CA -1.874 54.355 56.100 0.215 0.000 0.939 8 R CB 4.067 34.443 30.300 0.126 0.000 1.179 8 R HN 0.340 8.675 8.270 0.110 0.000 0.472 9 S N 2.417 118.252 115.700 0.224 0.000 3.829 9 S HA -0.169 4.428 4.470 0.211 0.000 0.250 9 S C 0.109 174.757 174.600 0.079 0.000 1.263 9 S CA 1.338 59.627 58.200 0.149 0.000 0.955 9 S CB -1.427 61.796 63.200 0.038 0.000 1.611 9 S HN 0.631 9.056 8.310 0.191 0.000 0.483 10 G N 1.652 110.496 108.800 0.074 0.000 2.665 10 G HA2 -0.183 3.793 3.960 0.026 0.000 0.220 10 G HA3 -0.183 3.795 3.960 0.030 0.000 0.220 10 G C -0.912 174.002 174.900 0.023 0.000 1.002 10 G CA 0.198 45.319 45.100 0.036 0.000 0.893 10 G HN 0.212 8.522 8.290 0.095 0.037 0.586 11 C N -0.530 118.789 119.300 0.031 0.000 2.621 11 C HA 0.596 5.053 4.460 -0.006 0.000 0.272 11 C C -1.047 173.933 174.990 -0.016 0.000 1.119 11 C CA -4.454 54.571 59.018 0.013 0.000 1.593 11 C CB -0.939 26.828 27.740 0.044 0.000 1.749 11 C HN -0.434 7.828 8.230 0.054 0.000 0.420 12 P HA -0.401 3.979 4.420 -0.068 0.000 0.223 12 P C 0.476 177.723 177.300 -0.088 0.000 1.073 12 P CA 2.916 65.952 63.100 -0.107 0.000 1.008 12 P CB -0.015 31.566 31.700 -0.199 0.000 0.760 13 Y N -3.169 117.014 120.300 -0.194 0.000 2.108 13 Y HA -0.433 3.683 4.550 -0.724 0.000 0.274 13 Y C 2.454 178.178 175.900 -0.292 0.000 1.229 13 Y CA 2.128 60.001 58.100 -0.378 0.000 1.129 13 Y CB -1.317 37.036 38.460 -0.179 0.000 0.946 13 Y HN -0.231 7.884 8.280 -0.274 0.000 0.509 14 C N -1.833 117.499 119.300 0.053 0.000 2.388 14 C HA -0.487 3.982 4.460 0.016 0.000 0.277 14 C C 2.081 177.082 174.990 0.018 0.000 1.210 14 C CA 5.069 64.105 59.018 0.030 0.000 1.743 14 C CB -1.896 25.883 27.740 0.066 0.000 2.047 14 C HN 0.523 8.696 8.230 0.089 0.110 0.458 15 V N 0.565 120.497 119.914 0.030 0.000 2.287 15 V HA -0.534 3.649 4.120 0.104 0.000 0.248 15 V C 1.844 177.949 176.094 0.018 0.000 1.053 15 V CA 4.500 66.829 62.300 0.049 0.000 1.027 15 V CB -0.791 31.052 31.823 0.033 0.000 0.646 15 V HN -0.105 8.020 8.190 0.021 0.077 0.447 16 R N -0.368 120.089 120.500 -0.070 0.000 2.080 16 R HA -0.312 4.276 4.340 0.012 -0.240 0.236 16 R C 2.435 178.813 176.300 0.129 0.000 1.137 16 R CA 2.762 58.807 56.100 -0.090 0.000 0.943 16 R CB -0.826 29.167 30.300 -0.510 0.000 0.846 16 R HN -0.039 8.102 8.270 -0.109 0.064 0.431 17 A N -0.377 122.526 122.820 0.138 0.000 1.873 17 A HA -0.436 4.338 4.320 0.756 0.000 0.218 17 A C 1.507 179.206 177.584 0.191 0.000 1.193 17 A CA 3.583 55.842 52.037 0.370 0.000 0.629 17 A CB -0.940 18.159 19.000 0.166 0.000 0.826 17 A HN 0.695 8.678 8.150 -0.095 0.110 0.447 18 K N -1.249 119.192 120.400 0.068 0.000 2.001 18 K HA -0.402 3.877 4.320 -0.068 0.000 0.214 18 K C 1.896 178.507 176.600 0.017 0.000 1.050 18 K CA 3.245 59.544 56.287 0.020 0.000 0.934 18 K CB -0.391 32.180 32.500 0.118 0.000 0.718 18 K HN -0.129 8.149 8.250 0.048 0.000 0.443 19 D N -0.089 120.353 120.400 0.070 0.000 2.127 19 D HA -0.333 4.337 4.640 0.049 0.000 0.190 19 D C 2.533 178.871 176.300 0.065 0.000 1.000 19 D CA 3.490 57.529 54.000 0.065 0.000 0.839 19 D CB -0.505 40.343 40.800 0.080 0.000 0.955 19 D HN 0.347 8.652 8.370 0.081 0.114 0.446 20 L N -0.116 121.191 121.223 0.139 0.000 1.970 20 L HA -0.399 3.972 4.340 0.052 0.000 0.212 20 L C 1.474 178.392 176.870 0.080 0.000 1.071 20 L CA 3.201 58.116 54.840 0.126 0.000 0.751 20 L CB -0.604 41.603 42.059 0.247 0.000 0.889 20 L HN 0.131 8.481 8.230 0.201 0.000 0.432 21 A N -1.878 121.059 122.820 0.196 0.000 1.865 21 A HA -0.473 4.025 4.320 0.295 0.000 0.217 21 A C 1.547 179.103 177.584 -0.047 0.000 1.191 21 A CA 3.476 55.629 52.037 0.193 0.000 0.623 21 A CB -1.028 18.037 19.000 0.107 0.000 0.826 21 A HN 0.440 8.641 8.150 0.267 0.109 0.444 22 E N -0.877 119.121 120.200 -0.338 0.000 2.086 22 E HA -0.420 3.804 4.350 -0.211 0.000 0.200 22 E C 3.162 179.795 176.600 0.056 0.000 1.012 22 E CA 3.013 59.306 56.400 -0.177 0.000 0.812 22 E CB -0.015 29.645 29.700 -0.066 0.000 0.743 22 E HN 0.243 8.301 8.360 -0.316 0.112 0.453 23 K N -0.129 120.272 120.400 0.003 0.000 1.987 23 K HA -0.293 4.043 4.320 0.026 0.000 0.216 23 K C 2.262 178.838 176.600 -0.039 0.000 1.051 23 K CA 2.684 58.969 56.287 -0.005 0.000 0.942 23 K CB -0.326 32.156 32.500 -0.030 0.000 0.722 23 K HN -0.109 8.074 8.250 -0.016 0.058 0.444 24 L N -2.165 118.945 121.223 -0.187 0.000 2.054 24 L HA -0.509 3.663 4.340 -0.281 0.000 0.220 24 L C 1.923 178.735 176.870 -0.097 0.000 1.081 24 L CA 3.364 57.978 54.840 -0.377 0.000 0.780 24 L CB -0.451 40.898 42.059 -1.184 0.000 0.893 24 L HN -0.017 8.088 8.230 -0.208 0.000 0.438 25 S N -1.465 114.365 115.700 0.216 0.000 2.409 25 S HA -0.452 4.551 4.470 0.641 -0.149 0.237 25 S C 1.206 175.940 174.600 0.223 0.000 1.060 25 S CA 3.277 61.744 58.200 0.446 0.000 1.052 25 S CB -0.263 63.252 63.200 0.526 0.000 0.871 25 S HN -0.195 8.249 8.310 0.231 0.005 0.465 26 N N -2.896 115.884 118.700 0.134 0.000 2.268 26 N HA 0.037 4.836 4.740 0.098 0.000 0.204 26 N C -0.125 175.414 175.510 0.048 0.000 1.124 26 N CA 1.025 54.127 53.050 0.087 0.000 0.838 26 N CB 0.348 38.879 38.487 0.073 0.000 0.994 26 N HN -0.058 8.243 8.380 0.111 0.146 0.489 27 E N -1.517 118.702 120.200 0.032 0.000 2.489 27 E HA 0.091 4.446 4.350 0.008 0.000 0.208 27 E C 0.766 177.372 176.600 0.010 0.000 0.814 27 E CA 0.967 57.368 56.400 0.001 0.000 1.348 27 E CB 2.470 32.146 29.700 -0.041 0.000 1.334 27 E HN 0.261 8.447 8.360 0.042 0.199 0.672 28 R N -2.357 118.162 120.500 0.032 0.000 2.237 28 R HA 0.112 4.475 4.340 0.038 0.000 0.195 28 R C 0.331 176.705 176.300 0.123 0.000 0.956 28 R CA -0.089 56.053 56.100 0.070 0.000 1.029 28 R CB 0.582 30.933 30.300 0.085 0.000 0.972 28 R HN 0.215 8.505 8.270 0.034 0.000 0.493 29 D N -3.336 117.152 120.400 0.148 0.000 4.018 29 D HA -0.392 4.327 4.640 0.131 0.000 0.207 29 D C 0.595 176.990 176.300 0.160 0.000 1.219 29 D CA 2.973 57.053 54.000 0.134 0.000 2.366 29 D CB -1.737 39.115 40.800 0.087 0.000 1.202 29 D HN -0.317 8.144 8.370 0.152 0.000 0.414 30 D N 3.245 123.739 120.400 0.157 0.000 2.934 30 D HA 0.031 4.738 4.640 0.111 0.000 0.237 30 D C -1.333 175.107 176.300 0.233 0.000 1.158 30 D CA -0.232 53.857 54.000 0.148 0.000 0.971 30 D CB -0.545 40.324 40.800 0.115 0.000 1.123 30 D HN 0.064 8.455 8.370 0.139 0.063 0.467 31 F N 2.970 122.985 119.950 0.108 0.000 2.949 31 F HA 0.201 4.960 4.527 0.162 -0.135 0.376 31 F C -2.668 173.240 175.800 0.181 0.000 1.205 31 F CA -0.770 57.324 58.000 0.157 0.000 1.155 31 F CB 2.035 41.138 39.000 0.171 0.000 1.495 31 F HN -0.101 8.262 8.300 0.264 0.096 0.551 32 Q N 7.403 127.004 119.800 -0.331 0.000 2.322 32 Q HA 0.482 4.735 4.340 -0.144 0.000 0.265 32 Q C -1.736 174.027 176.000 -0.395 0.000 0.985 32 Q CA -1.868 53.775 55.803 -0.266 0.000 0.849 32 Q CB 2.636 31.277 28.738 -0.162 0.000 1.274 32 Q HN 0.576 8.665 8.270 -0.302 0.000 0.449 33 Y N 0.872 120.986 120.300 -0.311 0.000 2.567 33 Y HA 0.618 5.241 4.550 -0.299 -0.253 0.333 33 Y C -1.245 174.604 175.900 -0.086 0.000 1.106 33 Y CA -2.822 55.144 58.100 -0.224 0.000 1.157 33 Y CB 2.089 40.507 38.460 -0.072 0.000 1.277 33 Y HN 0.213 8.192 8.280 -0.501 0.000 0.490 34 Q N 0.674 120.484 119.800 0.018 0.000 2.377 34 Q HA 0.318 4.603 4.340 -0.092 0.000 0.271 34 Q C -2.193 173.850 176.000 0.073 0.000 1.077 34 Q CA -2.166 53.621 55.803 -0.027 0.000 0.820 34 Q CB 4.276 32.965 28.738 -0.082 0.000 1.347 34 Q HN 0.573 8.771 8.270 0.072 0.115 0.444 35 Y N 4.456 124.746 120.300 -0.017 0.000 2.330 35 Y HA 0.072 4.636 4.550 0.024 0.000 0.336 35 Y C -1.191 174.638 175.900 -0.120 0.000 1.036 35 Y CA -0.112 57.982 58.100 -0.009 0.000 1.125 35 Y CB 1.522 40.008 38.460 0.043 0.000 1.194 35 Y HN 0.226 8.594 8.280 0.147 0.000 0.469 36 V N 7.266 127.092 119.914 -0.146 0.000 2.709 36 V HA 0.200 4.293 4.120 -0.046 0.000 0.308 36 V C -2.473 173.595 176.094 -0.043 0.000 1.062 36 V CA -1.788 60.402 62.300 -0.184 0.000 0.901 36 V CB 4.395 35.797 31.823 -0.701 0.000 1.003 36 V HN 0.693 8.571 8.190 -0.520 0.000 0.425 37 D N 6.239 126.691 120.400 0.086 0.000 2.414 37 D HA 0.468 5.513 4.640 0.182 -0.297 0.232 37 D C 1.434 177.783 176.300 0.081 0.000 1.070 37 D CA -3.019 51.066 54.000 0.142 0.000 0.839 37 D CB 1.031 41.928 40.800 0.162 0.000 1.079 37 D HN 0.229 8.630 8.370 0.051 0.000 0.521 38 I N 1.730 122.361 120.570 0.101 0.000 2.300 38 I HA -0.421 3.830 4.170 0.135 0.000 0.252 38 I C 0.585 176.748 176.117 0.077 0.000 1.119 38 I CA 2.565 63.932 61.300 0.111 0.000 1.384 38 I CB -0.327 37.747 38.000 0.124 0.000 1.062 38 I HN 0.455 8.732 8.210 0.111 0.000 0.426 39 R N -3.399 117.142 120.500 0.068 0.000 2.466 39 R HA 0.112 4.478 4.340 0.044 0.000 0.279 39 R C -0.201 176.122 176.300 0.038 0.000 0.976 39 R CA -0.662 55.467 56.100 0.048 0.000 1.081 39 R CB -0.392 29.935 30.300 0.045 0.000 1.215 39 R HN 0.086 8.710 8.270 0.078 -0.307 0.546 40 A N -0.894 121.950 122.820 0.039 0.000 1.975 40 A HA 0.160 4.491 4.320 0.019 0.000 0.197 40 A C 0.870 178.464 177.584 0.017 0.000 1.537 40 A CA 1.038 53.090 52.037 0.024 0.000 0.972 40 A CB 1.069 20.084 19.000 0.026 0.000 1.019 40 A HN 0.323 8.312 8.150 0.048 0.190 0.488 41 E N -0.498 119.713 120.200 0.020 0.000 2.046 41 E HA -0.099 4.251 4.350 0.001 0.000 0.190 41 E C 0.232 176.843 176.600 0.019 0.000 0.982 41 E CA 0.613 57.019 56.400 0.011 0.000 0.800 41 E CB 1.050 30.752 29.700 0.004 0.000 0.756 41 E HN -0.082 8.296 8.360 0.029 0.000 0.449 42 G N -0.465 108.353 108.800 0.031 0.000 2.857 42 G HA2 -0.295 3.681 3.960 0.026 0.000 0.166 42 G HA3 -0.295 3.677 3.960 0.019 0.000 0.166 42 G C -1.149 173.772 174.900 0.035 0.000 1.060 42 G CA -0.512 44.604 45.100 0.027 0.000 0.976 42 G HN -0.568 7.747 8.290 0.040 0.000 0.549 43 I N 1.633 122.232 120.570 0.049 0.000 2.562 43 I HA 0.260 4.576 4.170 0.037 -0.124 0.301 43 I C -0.567 175.570 176.117 0.034 0.000 1.003 43 I CA -1.210 60.119 61.300 0.049 0.000 1.127 43 I CB 2.012 40.065 38.000 0.089 0.000 1.304 43 I HN -0.417 7.826 8.210 0.054 0.000 0.446 44 T N 5.258 119.824 114.554 0.019 0.000 3.066 44 T HA 0.289 4.651 4.350 0.019 0.000 0.176 44 T C 0.408 175.112 174.700 0.008 0.000 0.826 44 T CA 0.252 62.360 62.100 0.014 0.000 1.280 44 T CB 1.058 69.930 68.868 0.008 0.000 2.214 44 T HN 0.935 9.527 8.240 0.012 -0.345 0.399 45 K N -1.839 118.561 120.400 -0.001 0.000 2.735 45 K HA 0.199 4.515 4.320 -0.007 0.000 0.197 45 K C 1.596 178.185 176.600 -0.018 0.000 1.468 45 K CA 1.291 57.574 56.287 -0.007 0.000 1.109 45 K CB 0.666 33.165 32.500 -0.002 0.000 1.732 45 K HN 0.071 8.319 8.250 -0.002 0.000 0.541 46 E N 1.178 121.369 120.200 -0.015 0.000 2.049 46 E HA -0.384 3.954 4.350 -0.020 0.000 0.198 46 E C 1.997 178.578 176.600 -0.032 0.000 1.007 46 E CA 3.295 59.683 56.400 -0.020 0.000 0.809 46 E CB -0.704 28.987 29.700 -0.014 0.000 0.749 46 E HN -0.036 8.318 8.360 -0.009 0.000 0.450 47 D N -1.153 119.228 120.400 -0.031 0.000 2.137 47 D HA -0.357 4.255 4.640 -0.048 0.000 0.189 47 D C 2.220 178.470 176.300 -0.082 0.000 0.998 47 D CA 3.668 57.640 54.000 -0.048 0.000 0.839 47 D CB -0.501 40.281 40.800 -0.030 0.000 0.962 47 D HN -0.707 7.651 8.370 -0.021 0.000 0.446 48 L N -0.200 120.973 121.223 -0.084 0.000 1.997 48 L HA -0.441 3.787 4.340 -0.186 0.000 0.216 48 L C 2.414 179.213 176.870 -0.117 0.000 1.074 48 L CA 3.368 58.132 54.840 -0.126 0.000 0.763 48 L CB -0.307 41.695 42.059 -0.095 0.000 0.890 48 L HN -0.223 7.974 8.230 -0.055 0.000 0.434 49 Q N -2.339 117.416 119.800 -0.075 0.000 2.135 49 Q HA -0.484 3.852 4.340 -0.063 -0.034 0.204 49 Q C 2.609 178.576 176.000 -0.056 0.000 0.981 49 Q CA 3.367 59.135 55.803 -0.058 0.000 0.856 49 Q CB -0.310 28.408 28.738 -0.033 0.000 0.902 49 Q HN 0.204 8.439 8.270 -0.058 0.000 0.425 50 Q N -1.176 118.588 119.800 -0.059 0.000 2.137 50 Q HA -0.200 4.117 4.340 -0.037 0.000 0.198 50 Q C 2.092 178.051 176.000 -0.069 0.000 0.960 50 Q CA 2.536 58.307 55.803 -0.053 0.000 0.847 50 Q CB 0.108 28.816 28.738 -0.051 0.000 0.915 50 Q HN -0.043 8.088 8.270 -0.061 0.102 0.448 51 K N -3.496 116.836 120.400 -0.114 0.000 2.262 51 K HA -0.073 4.155 4.320 -0.153 0.000 0.200 51 K C 0.135 176.726 176.600 -0.015 0.000 1.049 51 K CA 1.515 57.698 56.287 -0.173 0.000 0.979 51 K CB 0.856 33.134 32.500 -0.370 0.000 0.773 51 K HN 0.132 8.124 8.250 -0.123 0.184 0.474 52 A N -6.044 116.742 122.820 -0.057 0.000 2.026 52 A HA 0.273 4.503 4.320 -0.151 0.000 0.198 52 A C -0.622 176.849 177.584 -0.188 0.000 1.390 52 A CA 0.639 52.472 52.037 -0.339 0.000 0.915 52 A CB 2.616 21.041 19.000 -0.959 0.000 0.974 52 A HN -0.019 7.944 8.150 -0.127 0.111 0.477 53 G N -2.066 106.671 108.800 -0.105 0.000 2.424 53 G HA2 -0.357 3.725 3.960 -0.013 0.000 0.207 53 G HA3 -0.357 3.623 3.960 0.035 0.000 0.207 53 G C -1.259 173.626 174.900 -0.024 0.000 1.061 53 G CA -0.167 44.923 45.100 -0.017 0.000 0.657 53 G HN -0.295 7.833 8.290 -0.123 0.087 0.508 54 K N 1.282 121.658 120.400 -0.039 0.000 6.088 54 K HA -0.329 3.996 4.320 0.010 0.000 0.624 54 K C -2.136 174.473 176.600 0.015 0.000 1.685 54 K CA -0.228 56.051 56.287 -0.013 0.000 1.516 54 K CB -0.199 32.277 32.500 -0.041 0.000 1.815 54 K HN 0.111 8.210 8.250 -0.093 0.096 0.319 55 P HA -0.050 4.381 4.420 0.017 0.000 0.273 55 P C -0.588 176.723 177.300 0.019 0.000 1.252 55 P CA -0.594 62.519 63.100 0.023 0.000 0.809 55 P CB 0.561 32.275 31.700 0.023 0.000 1.017 56 V N -0.502 119.423 119.914 0.019 0.000 2.346 56 V HA -0.008 4.122 4.120 0.017 0.000 0.320 56 V C -0.598 175.513 176.094 0.029 0.000 1.663 56 V CA 0.616 62.928 62.300 0.020 0.000 1.667 56 V CB -1.951 29.883 31.823 0.018 0.000 1.465 56 V HN 0.174 8.375 8.190 0.018 0.000 0.524 57 E N 2.864 123.083 120.200 0.033 0.000 2.284 57 E HA 0.200 4.584 4.350 0.058 0.000 0.255 57 E C -0.782 175.848 176.600 0.050 0.000 1.052 57 E CA -1.367 55.062 56.400 0.049 0.000 0.904 57 E CB 2.025 31.755 29.700 0.050 0.000 1.217 57 E HN -0.137 8.150 8.360 0.027 0.089 0.438 58 T N -0.732 113.865 114.554 0.070 0.000 2.312 58 T HA 0.215 4.593 4.350 0.046 0.000 0.175 58 T C -0.672 174.073 174.700 0.075 0.000 0.727 58 T CA 0.445 62.583 62.100 0.064 0.000 1.333 58 T CB 0.898 69.805 68.868 0.065 0.000 2.928 58 T HN 0.162 8.459 8.240 0.094 0.000 0.403 59 V N -1.997 117.977 119.914 0.100 0.000 3.007 59 V HA 0.368 4.548 4.120 0.100 0.000 0.311 59 V C -2.090 174.108 176.094 0.172 0.000 1.120 59 V CA -3.803 58.564 62.300 0.112 0.000 0.980 59 V CB 1.095 32.975 31.823 0.094 0.000 1.033 59 V HN -0.213 8.039 8.190 0.103 0.000 0.429 60 P HA 0.335 4.827 4.420 0.120 0.000 0.336 60 P C -1.885 175.469 177.300 0.090 0.000 1.288 60 P CA -1.016 62.159 63.100 0.125 0.000 0.766 60 P CB 2.094 33.860 31.700 0.111 0.000 1.461 61 Q N -5.033 114.819 119.800 0.086 0.000 2.511 61 Q HA 0.473 5.016 4.340 -0.004 -0.206 0.289 61 Q C -1.352 174.658 176.000 0.016 0.000 1.021 61 Q CA -0.766 55.049 55.803 0.020 0.000 0.785 61 Q CB 5.274 33.996 28.738 -0.027 0.000 1.472 61 Q HN -0.388 7.966 8.270 0.139 0.000 0.411 62 I N -1.776 118.712 120.570 -0.137 0.000 2.740 62 I HA 0.395 4.542 4.170 -0.038 0.000 0.303 62 I C -1.763 174.121 176.117 -0.389 0.000 1.044 62 I CA -1.209 59.954 61.300 -0.228 0.000 1.064 62 I CB 4.056 41.721 38.000 -0.559 0.000 1.249 62 I HN -0.150 7.955 8.210 -0.175 0.000 0.433 63 F N 3.574 123.466 119.950 -0.097 0.000 2.547 63 F HA 0.492 5.105 4.527 -0.075 -0.130 0.316 63 F C -1.744 173.996 175.800 -0.101 0.000 1.121 63 F CA -1.258 56.709 58.000 -0.055 0.000 0.911 63 F CB 4.461 43.514 39.000 0.088 0.000 1.179 63 F HN 0.354 8.703 8.300 0.081 0.000 0.443 64 V N 2.513 122.425 119.914 -0.002 0.000 2.487 64 V HA 0.348 4.511 4.120 0.071 0.000 0.298 64 V C -0.017 176.118 176.094 0.068 0.000 1.028 64 V CA -1.420 60.883 62.300 0.005 0.000 0.860 64 V CB 1.762 33.477 31.823 -0.179 0.000 0.991 64 V HN 0.068 8.205 8.190 -0.089 0.000 0.427 65 D N 9.252 129.710 120.400 0.096 0.000 2.882 65 D HA -0.439 4.244 4.640 0.072 0.000 0.229 65 D C -0.603 175.753 176.300 0.094 0.000 1.167 65 D CA 2.162 56.216 54.000 0.090 0.000 0.759 65 D CB -0.644 40.220 40.800 0.106 0.000 1.088 65 D HN 0.852 9.277 8.370 0.091 0.000 0.425 66 Q N -9.349 110.530 119.800 0.131 0.000 2.311 66 Q HA -0.510 3.912 4.340 0.136 0.000 0.178 66 Q C -0.671 175.485 176.000 0.260 0.000 0.596 66 Q CA 2.031 57.920 55.803 0.143 0.000 1.377 66 Q CB -0.954 27.811 28.738 0.045 0.000 1.372 66 Q HN 0.531 8.813 8.270 0.149 0.078 0.896 67 Q N -1.688 118.241 119.800 0.214 0.000 2.306 67 Q HA 0.056 4.514 4.340 0.196 0.000 0.241 67 Q C -1.452 174.650 176.000 0.170 0.000 0.948 67 Q CA -0.999 54.908 55.803 0.174 0.000 0.886 67 Q CB 1.490 30.261 28.738 0.054 0.000 1.227 67 Q HN -0.265 7.922 8.270 0.145 0.170 0.457 68 H N 3.670 122.698 119.070 -0.070 0.000 2.562 68 H HA -0.085 3.620 4.556 -1.418 0.000 0.352 68 H C -0.681 174.343 175.328 -0.507 0.000 1.125 68 H CA -0.355 55.341 56.048 -0.586 0.000 1.379 68 H CB 1.230 30.756 29.762 -0.393 0.000 1.464 68 H HN 0.240 8.620 8.280 0.167 0.000 0.563 69 I N 2.112 122.126 120.570 -0.926 0.000 3.971 69 I HA 0.198 3.979 4.170 -0.648 0.000 0.303 69 I C -0.180 175.453 176.117 -0.807 0.000 1.233 69 I CA -0.698 60.149 61.300 -0.755 0.000 1.346 69 I CB 1.490 39.133 38.000 -0.595 0.000 1.273 69 I HN -0.109 7.546 8.210 -0.924 0.000 0.448 70 G N -2.404 105.748 108.800 -1.080 0.000 2.295 70 G HA2 -0.119 3.420 3.960 -0.701 0.000 0.155 70 G HA3 -0.119 3.759 3.960 -0.403 -0.160 0.155 70 G C -0.975 173.821 174.900 -0.174 0.000 1.307 70 G CA -0.462 44.282 45.100 -0.593 0.000 1.140 70 G HN -0.856 6.753 8.290 -1.134 0.000 0.470 71 G N -0.242 108.478 108.800 -0.134 0.000 2.688 71 G HA2 0.343 4.303 3.960 -0.039 0.000 0.214 71 G HA3 0.343 4.278 3.960 -0.103 -0.037 0.214 71 G C -0.983 173.850 174.900 -0.111 0.000 1.211 71 G CA 1.142 46.185 45.100 -0.095 0.000 0.853 71 G HN -0.007 8.449 8.290 -0.158 -0.261 0.591 72 Y N -2.262 117.844 120.300 -0.324 0.000 3.032 72 Y HA 0.165 4.651 4.550 -0.108 0.000 0.232 72 Y C -0.525 175.291 175.900 -0.139 0.000 1.107 72 Y CA 1.680 59.608 58.100 -0.287 0.000 1.355 72 Y CB 0.353 38.397 38.460 -0.694 0.000 1.413 72 Y HN -0.231 8.114 8.280 -0.205 -0.188 0.447 73 T N -0.044 114.287 114.554 -0.372 0.000 2.653 73 T HA -0.434 3.713 4.350 -0.338 0.000 0.268 73 T C 1.238 175.783 174.700 -0.258 0.000 1.035 73 T CA 4.416 66.347 62.100 -0.282 0.000 1.154 73 T CB -1.610 67.206 68.868 -0.088 0.000 0.862 73 T HN 0.173 8.254 8.240 -0.265 0.000 0.441 74 D N -0.068 120.222 120.400 -0.182 0.000 2.103 74 D HA -0.323 4.275 4.640 -0.069 0.000 0.190 74 D C 1.740 178.018 176.300 -0.037 0.000 0.997 74 D CA 3.247 57.186 54.000 -0.102 0.000 0.833 74 D CB -1.420 39.300 40.800 -0.134 0.000 0.961 74 D HN 0.385 8.651 8.370 -0.178 -0.003 0.447 75 F N 2.207 122.016 119.950 -0.236 0.000 2.091 75 F HA -0.399 4.126 4.527 -0.002 0.000 0.299 75 F C 1.055 176.788 175.800 -0.112 0.000 1.103 75 F CA 1.940 59.861 58.000 -0.132 0.000 1.228 75 F CB -0.137 38.758 39.000 -0.175 0.000 0.984 75 F HN -0.458 7.765 8.300 -0.042 0.051 0.477 76 A N -0.665 121.898 122.820 -0.428 0.000 1.859 76 A HA -0.531 3.510 4.320 -0.465 0.000 0.217 76 A C 1.315 178.724 177.584 -0.292 0.000 1.198 76 A CA 3.395 55.165 52.037 -0.444 0.000 0.629 76 A CB -0.989 17.721 19.000 -0.484 0.000 0.830 76 A HN 0.584 8.408 8.150 -0.545 0.000 0.446 77 A N -1.345 121.355 122.820 -0.201 0.000 1.835 77 A HA -0.280 3.950 4.320 -0.149 0.000 0.215 77 A C 1.420 178.925 177.584 -0.133 0.000 1.199 77 A CA 2.718 54.673 52.037 -0.138 0.000 0.615 77 A CB -0.831 18.117 19.000 -0.087 0.000 0.838 77 A HN 0.072 8.097 8.150 -0.209 0.000 0.444 78 W N 0.208 121.380 121.300 -0.214 0.000 2.290 78 W HA -0.388 4.377 4.660 -0.134 -0.185 0.318 78 W C 2.077 178.455 176.519 -0.234 0.000 1.248 78 W CA 4.036 61.275 57.345 -0.178 0.000 1.263 78 W CB -0.254 29.132 29.460 -0.124 0.000 1.147 78 W HN 0.504 8.631 8.180 0.079 0.100 0.494 79 V N -0.203 119.607 119.914 -0.173 0.000 2.237 79 V HA -0.687 3.126 4.120 -0.512 0.000 0.245 79 V C 1.964 177.792 176.094 -0.444 0.000 1.046 79 V CA 5.075 67.115 62.300 -0.434 0.000 1.007 79 V CB -0.427 31.003 31.823 -0.655 0.000 0.638 79 V HN 0.433 8.440 8.190 -0.102 0.122 0.445 80 K N -0.736 119.459 120.400 -0.342 0.000 2.077 80 K HA -0.455 3.720 4.320 -0.241 0.000 0.213 80 K C 2.874 179.307 176.600 -0.279 0.000 1.051 80 K CA 3.363 59.492 56.287 -0.264 0.000 0.929 80 K CB -0.333 32.047 32.500 -0.200 0.000 0.715 80 K HN -0.005 8.048 8.250 -0.329 0.000 0.451 81 E N -2.012 117.994 120.200 -0.324 0.000 2.016 81 E HA -0.248 4.119 4.350 -0.236 -0.158 0.190 81 E C 2.629 178.991 176.600 -0.396 0.000 0.985 81 E CA 2.760 58.968 56.400 -0.319 0.000 0.802 81 E CB 0.108 29.622 29.700 -0.310 0.000 0.762 81 E HN 0.168 8.331 8.360 -0.327 0.001 0.448 82 N N -2.070 116.244 118.700 -0.643 0.000 2.416 82 N HA -0.166 4.323 4.740 -0.418 0.000 0.177 82 N C 1.605 176.843 175.510 -0.453 0.000 1.036 82 N CA 2.558 55.233 53.050 -0.624 0.000 0.901 82 N CB 0.806 38.651 38.487 -1.071 0.000 0.976 82 N HN 0.044 7.806 8.380 -0.852 0.107 0.444 83 L N -3.190 117.766 121.223 -0.444 0.000 2.467 83 L HA 0.127 4.350 4.340 -0.194 0.000 0.213 83 L C -0.299 176.446 176.870 -0.208 0.000 1.053 83 L CA 1.941 56.620 54.840 -0.269 0.000 0.847 83 L CB 0.914 42.816 42.059 -0.261 0.000 1.075 83 L HN 0.288 8.067 8.230 -0.526 0.135 0.479 84 D N -3.476 116.789 120.400 -0.226 0.000 2.538 84 D HA 0.219 4.776 4.640 -0.138 0.000 0.231 84 D C -0.808 175.404 176.300 -0.146 0.000 1.229 84 D CA -1.145 52.755 54.000 -0.166 0.000 0.828 84 D CB 0.772 41.473 40.800 -0.165 0.000 1.035 84 D HN -0.671 7.533 8.370 -0.277 0.000 0.495 85 A N 0.000 122.723 122.820 -0.162 0.000 2.254 85 A HA 0.000 4.350 4.320 -0.149 -0.120 0.244 85 A CA 0.000 51.956 52.037 -0.135 0.000 0.836 85 A CB 0.000 18.940 19.000 -0.100 0.000 0.831 85 A HN 0.000 7.973 8.150 -0.193 0.062 0.486