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 2hlt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLQYRIIVDG RVQGVGFRYF VQMEADKRKL AGWVKNRDDG RVEILAEGPE DATA SEQUENCE NALQSFVEAV KNGSPFSKVT DISVTESRSL EGHHRFSIVY S 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 4.428 4.480 -0.086 0.000 0.227 1 M C 0.000 176.251 176.300 -0.082 0.000 1.140 1 M CA 0.000 55.257 55.300 -0.071 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 2 L N -1.024 120.125 121.223 -0.125 0.000 2.424 2 L HA 0.535 4.820 4.340 -0.092 0.000 0.258 2 L C -3.064 173.701 176.870 -0.175 0.000 0.995 2 L CA -0.889 53.859 54.840 -0.152 0.000 0.821 2 L CB 4.860 46.776 42.059 -0.238 0.000 1.383 2 L HN 0.615 8.756 8.230 -0.148 0.000 0.410 3 Q N 2.145 121.881 119.800 -0.107 0.000 2.309 3 Q HA 0.748 5.198 4.340 -0.106 -0.174 0.264 3 Q C -1.816 174.232 176.000 0.081 0.000 1.008 3 Q CA -1.851 53.917 55.803 -0.057 0.000 0.853 3 Q CB 3.972 32.702 28.738 -0.014 0.000 1.314 3 Q HN 0.055 8.291 8.270 -0.057 0.000 0.448 4 Y N 3.450 123.730 120.300 -0.033 0.000 2.524 4 Y HA 0.853 5.578 4.550 0.003 -0.173 0.344 4 Y C -1.235 174.654 175.900 -0.019 0.000 1.012 4 Y CA -3.236 54.863 58.100 -0.001 0.000 1.068 4 Y CB 4.520 43.008 38.460 0.048 0.000 1.249 4 Y HN 1.087 9.410 8.280 0.071 0.000 0.468 5 R N 1.143 121.727 120.500 0.139 0.000 2.562 5 R HA 0.686 5.226 4.340 0.071 -0.158 0.298 5 R C -2.063 174.275 176.300 0.063 0.000 0.961 5 R CA -1.758 54.389 56.100 0.079 0.000 0.881 5 R CB 3.423 33.756 30.300 0.054 0.000 1.159 5 R HN 0.746 8.982 8.270 0.108 0.099 0.450 6 I N 4.853 125.481 120.570 0.095 0.000 2.647 6 I HA 0.775 5.126 4.170 0.003 -0.179 0.295 6 I C -1.681 174.476 176.117 0.066 0.000 1.078 6 I CA -1.229 60.108 61.300 0.063 0.000 1.048 6 I CB 4.316 42.377 38.000 0.102 0.000 1.239 6 I HN 0.755 8.936 8.210 0.129 0.106 0.421 7 I N 4.193 124.778 120.570 0.026 0.000 2.545 7 I HA 0.741 5.107 4.170 0.024 -0.182 0.292 7 I C -1.435 174.673 176.117 -0.015 0.000 1.040 7 I CA -2.555 58.753 61.300 0.013 0.000 1.068 7 I CB 2.757 40.763 38.000 0.009 0.000 1.251 7 I HN 0.717 8.929 8.210 0.003 0.000 0.424 8 V N 4.597 124.481 119.914 -0.050 0.000 2.925 8 V HA 0.560 4.790 4.120 -0.045 -0.138 0.311 8 V C -1.850 174.174 176.094 -0.117 0.000 1.104 8 V CA -1.549 60.702 62.300 -0.082 0.000 0.954 8 V CB 3.808 35.560 31.823 -0.118 0.000 1.022 8 V HN 0.676 8.829 8.190 -0.062 0.000 0.427 9 D N 1.288 121.634 120.400 -0.089 0.000 2.596 9 D HA 0.393 4.968 4.640 -0.109 0.000 0.234 9 D C -1.220 175.047 176.300 -0.055 0.000 1.181 9 D CA -2.125 51.827 54.000 -0.080 0.000 0.856 9 D CB 3.836 44.608 40.800 -0.047 0.000 1.498 9 D HN 0.565 8.899 8.370 -0.059 0.000 0.446 10 G N 0.242 109.016 108.800 -0.044 0.000 2.260 10 G HA2 -0.167 3.790 3.960 -0.005 0.000 0.250 10 G HA3 -0.167 3.944 3.960 0.004 -0.149 0.250 10 G C -1.848 173.051 174.900 -0.001 0.000 1.340 10 G CA -0.066 45.027 45.100 -0.011 0.000 1.056 10 G HN -0.136 8.123 8.290 -0.051 0.000 0.471 11 R N 3.129 123.648 120.500 0.032 0.000 2.605 11 R HA -0.004 4.363 4.340 0.044 0.000 0.271 11 R C -0.795 175.563 176.300 0.096 0.000 1.418 11 R CA 0.384 56.520 56.100 0.059 0.000 1.102 11 R CB -0.721 29.624 30.300 0.074 0.000 1.131 11 R HN 0.121 8.324 8.270 0.039 0.090 0.554 12 V N -1.255 118.679 119.914 0.034 0.000 3.261 12 V HA 0.443 4.712 4.120 0.249 0.000 0.330 12 V C -1.314 174.744 176.094 -0.059 0.000 1.461 12 V CA -1.019 61.245 62.300 -0.059 0.000 1.127 12 V CB 1.521 33.085 31.823 -0.433 0.000 1.044 12 V HN -0.064 8.107 8.190 -0.007 0.015 0.499 13 Q N -0.453 119.385 119.800 0.064 0.000 2.421 13 Q HA 0.172 4.580 4.340 0.113 0.000 0.280 13 Q C -0.062 176.011 176.000 0.123 0.000 1.085 13 Q CA -0.688 55.166 55.803 0.084 0.000 0.807 13 Q CB 2.208 30.964 28.738 0.030 0.000 1.405 13 Q HN -0.562 7.760 8.270 0.087 0.000 0.419 14 G N 1.992 110.869 108.800 0.128 0.000 2.221 14 G HA2 -0.136 3.882 3.960 0.096 0.000 0.265 14 G HA3 -0.136 3.868 3.960 0.073 0.000 0.265 14 G C -0.330 174.642 174.900 0.121 0.000 1.041 14 G CA 0.658 45.820 45.100 0.103 0.000 0.807 14 G HN 0.431 8.808 8.290 0.144 0.000 0.502 15 V N -6.324 113.718 119.914 0.214 0.000 3.411 15 V HA 0.157 4.361 4.120 0.140 0.000 0.287 15 V C -0.265 176.092 176.094 0.439 0.000 1.543 15 V CA -1.089 61.381 62.300 0.284 0.000 1.028 15 V CB 0.822 32.869 31.823 0.373 0.000 0.840 15 V HN -0.560 7.772 8.190 0.260 0.014 0.435 16 G N -0.427 108.608 108.800 0.392 0.000 2.131 16 G HA2 -0.249 3.871 3.960 0.267 0.000 0.201 16 G HA3 -0.249 3.960 3.960 0.415 0.000 0.201 16 G C -0.116 175.109 174.900 0.541 0.000 1.000 16 G CA 0.129 45.472 45.100 0.405 0.000 0.680 16 G HN -0.248 8.245 8.290 0.338 0.000 0.514 17 F N 1.483 121.651 119.950 0.363 0.000 2.126 17 F HA -0.424 4.347 4.527 0.407 0.000 0.299 17 F C 1.062 177.018 175.800 0.259 0.000 1.096 17 F CA 3.453 61.643 58.000 0.316 0.000 1.255 17 F CB 0.265 39.381 39.000 0.193 0.000 0.997 17 F HN -0.023 8.608 8.300 0.551 0.000 0.479 18 R N -2.691 118.085 120.500 0.460 0.000 2.096 18 R HA -0.484 4.068 4.340 0.355 0.000 0.240 18 R C 2.029 178.485 176.300 0.260 0.000 1.139 18 R CA 4.420 60.713 56.100 0.323 0.000 0.952 18 R CB -0.998 29.429 30.300 0.210 0.000 0.854 18 R HN 0.387 8.916 8.270 0.431 0.000 0.436 19 Y N -0.030 120.318 120.300 0.081 0.000 2.145 19 Y HA -0.329 4.218 4.550 -0.005 0.000 0.286 19 Y C 1.517 177.341 175.900 -0.127 0.000 1.145 19 Y CA 3.062 61.119 58.100 -0.072 0.000 1.148 19 Y CB -0.368 37.952 38.460 -0.235 0.000 0.981 19 Y HN -0.362 8.037 8.280 0.331 0.079 0.507 20 F N -2.860 117.051 119.950 -0.064 0.000 2.134 20 F HA -0.420 3.871 4.527 -0.392 0.000 0.299 20 F C 1.993 177.648 175.800 -0.242 0.000 1.097 20 F CA 4.603 62.460 58.000 -0.237 0.000 1.264 20 F CB -0.565 38.324 39.000 -0.185 0.000 1.001 20 F HN 0.208 8.579 8.300 0.119 0.000 0.479 21 V N -0.802 119.129 119.914 0.029 0.000 2.343 21 V HA -0.591 3.504 4.120 -0.041 0.000 0.247 21 V C 1.664 177.789 176.094 0.052 0.000 1.051 21 V CA 5.008 67.348 62.300 0.068 0.000 1.036 21 V CB -0.508 31.466 31.823 0.252 0.000 0.654 21 V HN 0.411 8.661 8.190 0.100 0.000 0.451 22 Q N -0.002 119.843 119.800 0.075 0.000 2.061 22 Q HA -0.300 4.174 4.340 0.222 0.000 0.204 22 Q C 2.596 178.503 176.000 -0.155 0.000 0.984 22 Q CA 3.146 58.994 55.803 0.075 0.000 0.846 22 Q CB -0.133 28.694 28.738 0.148 0.000 0.902 22 Q HN -0.172 8.073 8.270 0.092 0.079 0.421 23 M N -2.570 116.863 119.600 -0.279 0.000 2.254 23 M HA -0.198 4.162 4.480 -0.201 0.000 0.265 23 M C 2.009 178.212 176.300 -0.162 0.000 1.066 23 M CA 3.826 58.970 55.300 -0.261 0.000 1.123 23 M CB -0.298 32.061 32.600 -0.401 0.000 1.388 23 M HN 0.026 8.067 8.290 -0.415 0.000 0.425 24 E N -0.141 119.994 120.200 -0.107 0.000 2.204 24 E HA -0.257 4.079 4.350 -0.024 0.000 0.194 24 E C 2.453 179.062 176.600 0.014 0.000 0.989 24 E CA 2.641 59.039 56.400 -0.004 0.000 0.824 24 E CB -0.605 29.106 29.700 0.020 0.000 0.756 24 E HN 0.080 8.297 8.360 -0.114 0.074 0.477 25 A N -0.089 122.587 122.820 -0.240 0.000 1.897 25 A HA -0.198 3.630 4.320 -0.821 0.000 0.215 25 A C 1.973 179.311 177.584 -0.410 0.000 1.181 25 A CA 3.255 54.864 52.037 -0.715 0.000 0.620 25 A CB -0.576 17.363 19.000 -1.768 0.000 0.821 25 A HN 0.159 8.137 8.150 -0.262 0.015 0.443 26 D N -0.841 119.395 120.400 -0.273 0.000 2.117 26 D HA -0.253 4.312 4.640 -0.125 0.000 0.197 26 D C 2.666 178.895 176.300 -0.117 0.000 0.987 26 D CA 3.300 57.212 54.000 -0.146 0.000 0.829 26 D CB 0.256 41.000 40.800 -0.093 0.000 0.961 26 D HN 0.050 8.185 8.370 -0.286 0.063 0.460 27 K N -2.575 117.760 120.400 -0.108 0.000 2.504 27 K HA -0.115 4.167 4.320 -0.063 0.000 0.195 27 K C 1.332 177.885 176.600 -0.078 0.000 1.036 27 K CA 1.353 57.595 56.287 -0.074 0.000 0.984 27 K CB -0.570 31.897 32.500 -0.055 0.000 0.788 27 K HN -0.043 8.136 8.250 -0.118 0.000 0.488 28 R N -2.130 118.303 120.500 -0.113 0.000 2.437 28 R HA 0.087 4.376 4.340 -0.086 0.000 0.257 28 R C -0.837 175.383 176.300 -0.134 0.000 0.927 28 R CA -0.530 55.499 56.100 -0.118 0.000 1.078 28 R CB 0.537 30.753 30.300 -0.140 0.000 1.161 28 R HN -0.549 7.448 8.270 -0.151 0.182 0.529 29 K N -2.846 117.475 120.400 -0.131 0.000 3.012 29 K HA -0.443 3.811 4.320 -0.109 0.000 0.259 29 K C -0.234 176.280 176.600 -0.143 0.000 0.989 29 K CA 0.935 57.151 56.287 -0.118 0.000 0.728 29 K CB -2.939 29.509 32.500 -0.087 0.000 1.260 29 K HN -0.151 7.830 8.250 -0.126 0.194 0.480 30 L N -3.038 118.052 121.223 -0.222 0.000 2.474 30 L HA -0.156 4.161 4.340 -0.205 -0.100 0.259 30 L C -0.054 176.758 176.870 -0.097 0.000 1.232 30 L CA 0.357 55.049 54.840 -0.247 0.000 0.821 30 L CB 0.601 42.353 42.059 -0.512 0.000 1.108 30 L HN -0.436 7.618 8.230 -0.277 0.010 0.495 31 A N -2.314 120.487 122.820 -0.031 0.000 2.469 31 A HA 0.790 5.276 4.320 0.169 -0.064 0.299 31 A C -1.932 175.623 177.584 -0.047 0.000 1.098 31 A CA -1.392 50.683 52.037 0.064 0.000 0.737 31 A CB 3.746 22.769 19.000 0.040 0.000 1.312 31 A HN 0.159 8.248 8.150 -0.102 0.000 0.414 32 G N -1.290 107.314 108.800 -0.326 0.000 2.334 32 G HA2 0.066 2.874 3.960 -1.920 0.000 0.249 32 G HA3 0.066 3.812 3.960 -0.640 -0.171 0.249 32 G C -3.073 171.226 174.900 -1.001 0.000 1.327 32 G CA 0.498 45.023 45.100 -0.958 0.000 0.979 32 G HN 0.433 8.526 8.290 -0.162 0.099 0.471 33 W N -3.417 117.261 121.300 -1.036 0.000 3.042 33 W HA 0.990 5.119 4.660 -1.292 -0.244 0.342 33 W C -2.943 173.213 176.519 -0.605 0.000 1.240 33 W CA -2.035 54.755 57.345 -0.925 0.000 1.166 33 W CB 2.752 31.986 29.460 -0.376 0.000 1.469 33 W HN 0.811 8.300 8.180 -0.974 0.106 0.579 34 V N 0.797 120.747 119.914 0.060 0.000 2.925 34 V HA 0.871 5.370 4.120 0.378 -0.153 0.311 34 V C -2.379 173.763 176.094 0.079 0.000 1.104 34 V CA -2.864 59.594 62.300 0.264 0.000 0.954 34 V CB 4.095 36.175 31.823 0.428 0.000 1.022 34 V HN 0.617 8.772 8.190 -0.058 0.000 0.427 35 K N 4.302 124.744 120.400 0.069 0.000 2.509 35 K HA 0.570 4.889 4.320 -0.168 -0.100 0.266 35 K C -2.558 174.043 176.600 0.001 0.000 0.987 35 K CA -1.740 54.508 56.287 -0.064 0.000 0.868 35 K CB 3.565 35.984 32.500 -0.136 0.000 1.421 35 K HN 0.976 9.323 8.250 0.160 0.000 0.444 36 N N 1.236 119.927 118.700 -0.015 0.000 2.491 36 N HA 0.340 5.065 4.740 -0.026 0.000 0.274 36 N C -0.349 175.163 175.510 0.003 0.000 1.023 36 N CA -0.806 52.243 53.050 -0.002 0.000 0.902 36 N CB 1.631 40.137 38.487 0.031 0.000 1.267 36 N HN 0.440 8.793 8.380 -0.045 0.000 0.503 37 R N 4.973 125.467 120.500 -0.011 0.000 2.500 37 R HA 0.197 4.540 4.340 0.004 0.000 0.275 37 R C 0.843 177.145 176.300 0.003 0.000 1.051 37 R CA -0.603 55.496 56.100 -0.002 0.000 1.088 37 R CB 1.113 31.409 30.300 -0.007 0.000 1.063 37 R HN 0.665 8.917 8.270 -0.029 0.000 0.511 38 D N 0.912 121.317 120.400 0.010 0.000 2.218 38 D HA -0.254 4.395 4.640 0.015 0.000 0.204 38 D C 0.372 176.673 176.300 0.003 0.000 0.976 38 D CA 2.741 56.747 54.000 0.010 0.000 0.853 38 D CB 0.105 40.912 40.800 0.012 0.000 0.939 38 D HN 0.437 8.814 8.370 0.011 0.000 0.481 39 D N -3.485 116.914 120.400 -0.001 0.000 2.378 39 D HA -0.169 4.470 4.640 -0.002 0.000 0.222 39 D C 0.761 177.054 176.300 -0.011 0.000 0.980 39 D CA 0.026 54.023 54.000 -0.005 0.000 0.907 39 D CB -0.485 40.313 40.800 -0.004 0.000 0.899 39 D HN -0.356 7.995 8.370 -0.000 0.018 0.527 40 G N -0.291 108.499 108.800 -0.016 0.000 2.259 40 G HA2 -0.395 3.751 3.960 -0.022 0.000 0.217 40 G HA3 -0.395 3.550 3.960 -0.024 0.000 0.217 40 G C -0.438 174.429 174.900 -0.055 0.000 1.001 40 G CA -0.382 44.702 45.100 -0.027 0.000 0.627 40 G HN -0.226 7.864 8.290 -0.013 0.192 0.501 41 R N 0.784 121.252 120.500 -0.054 0.000 2.531 41 R HA 0.351 4.742 4.340 -0.106 -0.114 0.273 41 R C -0.235 176.000 176.300 -0.108 0.000 1.070 41 R CA 0.081 56.133 56.100 -0.081 0.000 1.112 41 R CB 1.458 31.729 30.300 -0.048 0.000 1.049 41 R HN -0.267 8.247 8.270 -0.035 -0.265 0.508 42 V N -0.129 119.677 119.914 -0.181 0.000 2.785 42 V HA 0.130 4.376 4.120 -0.115 -0.195 0.300 42 V C -0.951 175.120 176.094 -0.039 0.000 1.062 42 V CA -0.122 62.079 62.300 -0.165 0.000 1.029 42 V CB 0.977 32.566 31.823 -0.390 0.000 1.024 42 V HN 0.435 8.395 8.190 -0.197 0.112 0.477 43 E N 4.580 124.806 120.200 0.044 0.000 2.293 43 E HA 0.925 5.514 4.350 0.100 -0.179 0.270 43 E C -1.785 174.949 176.600 0.224 0.000 0.879 43 E CA -1.883 54.589 56.400 0.120 0.000 0.756 43 E CB 4.181 33.954 29.700 0.121 0.000 1.208 43 E HN 0.455 8.847 8.360 0.053 0.000 0.428 44 I N 2.283 123.006 120.570 0.254 0.000 2.865 44 I HA 0.700 5.255 4.170 0.388 -0.152 0.302 44 I C -2.245 173.974 176.117 0.169 0.000 1.140 44 I CA -1.572 59.917 61.300 0.315 0.000 1.021 44 I CB 4.507 42.741 38.000 0.391 0.000 1.233 44 I HN 0.879 9.207 8.210 0.198 0.000 0.427 45 L N 3.741 124.914 121.223 -0.083 0.000 2.409 45 L HA 0.810 5.243 4.340 -0.127 -0.169 0.272 45 L C -2.592 174.101 176.870 -0.295 0.000 0.980 45 L CA -1.631 52.993 54.840 -0.359 0.000 0.826 45 L CB 4.056 45.500 42.059 -1.026 0.000 1.268 45 L HN 0.598 8.788 8.230 -0.066 0.000 0.407 46 A N 4.790 127.539 122.820 -0.117 0.000 2.539 46 A HA 0.957 5.373 4.320 -0.109 -0.161 0.296 46 A C -2.384 175.094 177.584 -0.177 0.000 1.073 46 A CA -1.362 50.612 52.037 -0.105 0.000 0.700 46 A CB 4.454 23.403 19.000 -0.085 0.000 1.296 46 A HN 1.036 9.155 8.150 -0.051 0.000 0.405 47 E N -0.109 119.966 120.200 -0.208 0.000 2.308 47 E HA 1.042 5.493 4.350 -0.171 -0.204 0.275 47 E C -0.688 175.805 176.600 -0.178 0.000 0.890 47 E CA -1.917 54.382 56.400 -0.170 0.000 0.754 47 E CB 4.723 34.362 29.700 -0.102 0.000 1.207 47 E HN 0.479 8.717 8.360 -0.203 0.000 0.426 48 G N 0.652 109.345 108.800 -0.178 0.000 2.317 48 G HA2 0.188 4.070 3.960 -0.129 0.000 0.293 48 G HA3 0.188 4.033 3.960 -0.191 0.000 0.293 48 G C -3.747 171.059 174.900 -0.157 0.000 1.287 48 G CA 0.368 45.370 45.100 -0.164 0.000 0.850 48 G HN 0.426 8.605 8.290 -0.185 0.000 0.515 49 P HA 0.223 4.580 4.420 -0.105 0.000 0.271 49 P C 0.292 177.509 177.300 -0.139 0.000 1.216 49 P CA -0.443 62.589 63.100 -0.113 0.000 0.771 49 P CB 0.912 32.562 31.700 -0.083 0.000 0.864 50 E N 4.764 124.882 120.200 -0.138 0.000 2.160 50 E HA -0.517 3.664 4.350 -0.282 0.000 0.195 50 E C 1.782 178.322 176.600 -0.100 0.000 0.991 50 E CA 4.162 60.462 56.400 -0.165 0.000 0.810 50 E CB -0.127 29.503 29.700 -0.116 0.000 0.742 50 E HN 0.635 8.927 8.360 -0.115 0.000 0.466 51 N N -1.785 116.878 118.700 -0.062 0.000 2.106 51 N HA -0.217 4.517 4.740 -0.010 0.000 0.188 51 N C 1.620 177.116 175.510 -0.023 0.000 1.029 51 N CA 3.040 56.073 53.050 -0.029 0.000 0.848 51 N CB -0.533 37.939 38.487 -0.025 0.000 1.007 51 N HN 0.170 8.489 8.380 -0.065 0.022 0.423 52 A N 0.352 123.143 122.820 -0.047 0.000 1.930 52 A HA -0.209 4.100 4.320 -0.018 0.000 0.217 52 A C 2.140 179.711 177.584 -0.023 0.000 1.175 52 A CA 2.739 54.751 52.037 -0.042 0.000 0.627 52 A CB -0.765 18.187 19.000 -0.079 0.000 0.815 52 A HN -0.529 7.581 8.150 -0.066 0.000 0.443 53 L N -1.385 119.790 121.223 -0.081 0.000 2.017 53 L HA -0.417 3.879 4.340 -0.074 0.000 0.208 53 L C 2.020 178.970 176.870 0.133 0.000 1.073 53 L CA 3.368 58.161 54.840 -0.079 0.000 0.745 53 L CB -0.244 41.603 42.059 -0.353 0.000 0.894 53 L HN 0.224 8.380 8.230 -0.125 0.000 0.432 54 Q N -1.473 118.390 119.800 0.105 0.000 2.084 54 Q HA -0.473 4.075 4.340 0.347 0.000 0.202 54 Q C 2.439 178.527 176.000 0.147 0.000 0.978 54 Q CA 3.914 59.836 55.803 0.198 0.000 0.844 54 Q CB -0.093 28.723 28.738 0.130 0.000 0.898 54 Q HN 0.195 8.360 8.270 0.002 0.106 0.426 55 S N 0.753 116.513 115.700 0.100 0.000 2.382 55 S HA -0.311 4.187 4.470 0.047 0.000 0.228 55 S C 1.696 176.359 174.600 0.106 0.000 1.027 55 S CA 4.168 62.411 58.200 0.072 0.000 0.991 55 S CB -0.285 62.940 63.200 0.041 0.000 0.823 55 S HN -0.135 8.217 8.310 0.071 0.000 0.469 56 F N 4.259 124.192 119.950 -0.028 0.000 2.134 56 F HA -0.289 4.196 4.527 -0.071 0.000 0.299 56 F C 1.344 177.146 175.800 0.004 0.000 1.097 56 F CA 3.293 61.268 58.000 -0.042 0.000 1.264 56 F CB 0.085 39.042 39.000 -0.072 0.000 1.001 56 F HN 0.141 8.599 8.300 0.264 0.000 0.479 57 V N -0.257 119.724 119.914 0.112 0.000 2.343 57 V HA -0.661 3.358 4.120 -0.168 0.000 0.247 57 V C 2.002 178.058 176.094 -0.064 0.000 1.051 57 V CA 4.709 67.004 62.300 -0.008 0.000 1.036 57 V CB -0.357 31.553 31.823 0.145 0.000 0.654 57 V HN 0.070 8.381 8.190 0.321 0.071 0.451 58 E N -1.184 119.007 120.200 -0.016 0.000 2.118 58 E HA -0.406 3.927 4.350 -0.029 0.000 0.195 58 E C 2.367 178.918 176.600 -0.082 0.000 0.992 58 E CA 3.204 59.584 56.400 -0.034 0.000 0.804 58 E CB -0.505 29.189 29.700 -0.011 0.000 0.741 58 E HN 0.123 8.506 8.360 0.039 0.000 0.458 59 A N -0.601 122.147 122.820 -0.120 0.000 1.898 59 A HA -0.273 3.961 4.320 -0.143 0.000 0.216 59 A C 2.010 179.454 177.584 -0.234 0.000 1.181 59 A CA 3.057 54.990 52.037 -0.173 0.000 0.620 59 A CB -0.498 18.398 19.000 -0.173 0.000 0.819 59 A HN -0.190 7.812 8.150 -0.098 0.089 0.442 60 V N -1.899 117.835 119.914 -0.299 0.000 2.469 60 V HA -0.574 3.391 4.120 -0.257 0.000 0.251 60 V C 1.739 177.804 176.094 -0.048 0.000 1.064 60 V CA 3.753 65.924 62.300 -0.216 0.000 1.066 60 V CB -0.299 31.361 31.823 -0.272 0.000 0.667 60 V HN -0.022 7.871 8.190 -0.367 0.076 0.461 61 K N -3.298 117.065 120.400 -0.061 0.000 2.147 61 K HA -0.333 3.993 4.320 0.011 0.000 0.205 61 K C 1.078 177.665 176.600 -0.023 0.000 1.049 61 K CA 2.736 59.010 56.287 -0.021 0.000 0.936 61 K CB -0.401 32.081 32.500 -0.031 0.000 0.722 61 K HN -0.086 8.008 8.250 -0.092 0.101 0.446 62 N N -2.900 115.755 118.700 -0.076 0.000 2.135 62 N HA -0.263 4.434 4.740 -0.071 0.000 0.186 62 N C 0.542 175.990 175.510 -0.103 0.000 1.027 62 N CA 2.106 55.096 53.050 -0.101 0.000 0.849 62 N CB 1.176 39.570 38.487 -0.155 0.000 1.002 62 N HN -0.680 7.513 8.380 -0.106 0.123 0.425 63 G N -1.943 106.747 108.800 -0.184 0.000 2.584 63 G HA2 -0.350 3.113 3.960 -0.828 0.000 0.229 63 G HA3 -0.350 3.588 3.960 -0.037 0.000 0.229 63 G C -0.994 173.540 174.900 -0.610 0.000 1.320 63 G CA -0.693 44.154 45.100 -0.421 0.000 0.891 63 G HN -0.331 7.771 8.290 -0.214 0.059 0.573 64 S N 2.314 117.618 115.700 -0.660 0.000 2.587 64 S HA 0.082 3.894 4.470 -1.096 0.000 0.260 64 S C 0.639 174.799 174.600 -0.734 0.000 1.353 64 S CA 0.107 57.857 58.200 -0.751 0.000 0.995 64 S CB -0.378 62.654 63.200 -0.281 0.000 0.912 64 S HN -0.097 7.894 8.310 -0.531 0.000 0.568 65 P HA -0.077 3.915 4.420 -0.713 0.000 0.224 65 P C -1.008 175.702 177.300 -0.983 0.000 1.142 65 P CA 2.071 64.520 63.100 -1.084 0.000 0.778 65 P CB -0.235 30.621 31.700 -1.407 0.000 0.764 66 F N -7.274 112.579 119.950 -0.162 0.000 2.746 66 F HA 0.223 4.726 4.527 -0.041 0.000 0.320 66 F C -0.348 175.451 175.800 -0.001 0.000 1.097 66 F CA -1.383 56.589 58.000 -0.047 0.000 1.195 66 F CB 0.727 39.731 39.000 0.006 0.000 1.056 66 F HN -0.445 7.524 8.300 -0.416 0.082 0.562 67 S N 1.676 117.436 115.700 0.100 0.000 2.624 67 S HA 0.142 4.848 4.470 0.213 -0.108 0.263 67 S C -0.100 174.553 174.600 0.088 0.000 1.287 67 S CA 1.217 59.509 58.200 0.153 0.000 0.990 67 S CB 0.765 64.091 63.200 0.211 0.000 0.950 67 S HN -0.643 7.527 8.310 -0.049 0.111 0.561 68 K N 3.609 124.069 120.400 0.100 0.000 2.756 68 K HA 0.240 4.585 4.320 0.042 0.000 0.218 68 K C -1.706 174.933 176.600 0.066 0.000 1.057 68 K CA -1.776 54.547 56.287 0.060 0.000 1.056 68 K CB 0.623 33.149 32.500 0.043 0.000 1.235 68 K HN 0.452 8.674 8.250 0.133 0.107 0.547 69 V N 6.134 126.095 119.914 0.079 0.000 2.763 69 V HA -0.159 4.122 4.120 0.051 -0.131 0.306 69 V C 0.727 176.836 176.094 0.026 0.000 1.059 69 V CA 1.740 64.077 62.300 0.060 0.000 1.138 69 V CB -0.003 31.868 31.823 0.080 0.000 0.940 69 V HN 0.644 8.882 8.190 0.078 0.000 0.489 70 T N 4.067 118.628 114.554 0.010 0.000 2.958 70 T HA 0.176 4.529 4.350 0.004 0.000 0.256 70 T C -0.736 173.962 174.700 -0.004 0.000 0.983 70 T CA -0.272 61.829 62.100 0.003 0.000 0.924 70 T CB 2.054 70.923 68.868 0.001 0.000 1.136 70 T HN 0.799 8.925 8.240 0.003 0.116 0.506 71 D N 0.094 120.489 120.400 -0.008 0.000 2.736 71 D HA 0.158 4.791 4.640 -0.011 0.000 0.223 71 D C -2.627 173.664 176.300 -0.016 0.000 1.231 71 D CA 0.197 54.190 54.000 -0.013 0.000 0.818 71 D CB 3.576 44.367 40.800 -0.015 0.000 1.587 71 D HN -0.526 7.838 8.370 -0.009 0.000 0.463 72 I N 1.314 121.874 120.570 -0.017 0.000 2.752 72 I HA 0.719 5.051 4.170 -0.021 -0.174 0.295 72 I C -2.292 173.807 176.117 -0.029 0.000 1.219 72 I CA -1.458 59.830 61.300 -0.020 0.000 1.030 72 I CB 3.538 41.531 38.000 -0.013 0.000 1.259 72 I HN 0.132 8.332 8.210 -0.018 0.000 0.423 73 S N 6.877 122.556 115.700 -0.034 0.000 2.569 73 S HA 0.353 4.791 4.470 -0.052 0.000 0.280 73 S C -2.342 172.218 174.600 -0.067 0.000 1.111 73 S CA -0.829 57.344 58.200 -0.046 0.000 0.887 73 S CB 3.030 66.211 63.200 -0.031 0.000 1.095 73 S HN 0.606 8.899 8.310 -0.027 0.000 0.476 74 V N 2.783 122.632 119.914 -0.108 0.000 2.925 74 V HA 0.894 5.112 4.120 -0.148 -0.187 0.311 74 V C -0.418 175.582 176.094 -0.156 0.000 1.104 74 V CA -1.368 60.820 62.300 -0.188 0.000 0.954 74 V CB 4.132 35.736 31.823 -0.365 0.000 1.022 74 V HN 0.375 8.505 8.190 -0.100 0.000 0.427 75 T N 7.133 121.608 114.554 -0.132 0.000 2.901 75 T HA 0.474 4.784 4.350 -0.066 0.000 0.293 75 T C -2.145 172.545 174.700 -0.017 0.000 1.084 75 T CA -1.226 60.837 62.100 -0.062 0.000 1.008 75 T CB 2.593 71.456 68.868 -0.008 0.000 1.170 75 T HN 0.611 8.769 8.240 -0.136 0.000 0.509 76 E N 0.665 120.902 120.200 0.063 0.000 2.429 76 E HA 0.703 5.381 4.350 0.303 -0.146 0.276 76 E C -1.587 175.084 176.600 0.118 0.000 0.953 76 E CA -2.013 54.505 56.400 0.196 0.000 0.787 76 E CB 4.019 33.901 29.700 0.304 0.000 1.307 76 E HN 0.101 8.485 8.360 0.040 0.000 0.458 77 S N -0.400 115.366 115.700 0.110 0.000 2.677 77 S HA 0.323 4.824 4.470 0.052 0.000 0.283 77 S C -0.479 174.145 174.600 0.040 0.000 1.159 77 S CA -0.934 57.301 58.200 0.059 0.000 1.001 77 S CB 2.008 65.232 63.200 0.041 0.000 1.032 77 S HN 0.365 8.760 8.310 0.142 0.000 0.487 78 R N 2.324 122.842 120.500 0.030 0.000 2.328 78 R HA 0.041 4.385 4.340 0.006 0.000 0.206 78 R C -1.092 175.209 176.300 0.001 0.000 0.990 78 R CA 0.337 56.445 56.100 0.013 0.000 1.085 78 R CB -0.342 29.968 30.300 0.017 0.000 0.998 78 R HN 0.437 8.726 8.270 0.032 0.000 0.484 79 S N -1.589 114.113 115.700 0.003 0.000 2.541 79 S HA 0.176 4.642 4.470 -0.007 0.000 0.280 79 S C -1.395 173.204 174.600 -0.002 0.000 1.112 79 S CA -0.970 57.229 58.200 -0.002 0.000 0.925 79 S CB 2.944 66.145 63.200 0.002 0.000 1.067 79 S HN -0.577 7.627 8.310 0.010 0.111 0.479 80 L N 2.129 123.349 121.223 -0.005 0.000 2.439 80 L HA 0.143 4.579 4.340 0.003 -0.095 0.261 80 L C 0.566 177.439 176.870 0.004 0.000 1.153 80 L CA -0.522 54.319 54.840 0.002 0.000 0.808 80 L CB 0.757 42.818 42.059 0.003 0.000 1.126 80 L HN 0.148 8.374 8.230 -0.007 0.000 0.460 81 E N 1.207 121.414 120.200 0.012 0.000 2.112 81 E HA -0.095 4.236 4.350 -0.031 0.000 0.190 81 E C 0.566 177.135 176.600 -0.052 0.000 0.979 81 E CA 0.269 56.649 56.400 -0.033 0.000 0.814 81 E CB 0.824 30.476 29.700 -0.080 0.000 0.762 81 E HN 0.603 9.446 8.360 0.048 -0.455 0.460 82 G N -0.284 108.519 108.800 0.006 0.000 2.526 82 G HA2 -0.362 3.625 3.960 0.044 0.000 0.225 82 G HA3 -0.362 3.599 3.960 0.001 0.000 0.225 82 G C -0.313 174.604 174.900 0.027 0.000 1.120 82 G CA -0.262 44.849 45.100 0.020 0.000 0.904 82 G HN -0.526 8.274 8.290 0.088 -0.457 0.498 83 H N -1.552 117.510 119.070 -0.013 0.000 2.972 83 H HA -0.154 4.430 4.556 0.047 0.000 0.343 83 H C 0.887 176.255 175.328 0.068 0.000 1.054 83 H CA 0.482 56.541 56.048 0.018 0.000 1.412 83 H CB 0.646 30.383 29.762 -0.041 0.000 1.385 83 H HN -0.281 8.592 8.280 0.326 -0.397 0.600 84 H N 3.537 122.671 119.070 0.107 0.000 2.497 84 H HA -0.044 4.542 4.556 0.049 0.000 0.282 84 H C 0.020 175.394 175.328 0.078 0.000 1.003 84 H CA 0.859 56.948 56.048 0.068 0.000 1.307 84 H CB 0.392 30.182 29.762 0.046 0.000 1.437 84 H HN 0.496 8.945 8.280 0.283 0.000 0.544 85 R N -6.103 114.453 120.500 0.093 0.000 2.844 85 R HA 0.037 4.370 4.340 -0.012 0.000 0.264 85 R C -2.606 173.773 176.300 0.131 0.000 1.077 85 R CA -1.535 54.600 56.100 0.059 0.000 0.953 85 R CB 1.972 32.322 30.300 0.083 0.000 1.272 85 R HN -0.887 7.503 8.270 0.201 0.000 0.447 86 F N 1.270 121.218 119.950 -0.004 0.000 2.444 86 F HA 0.675 5.401 4.527 -0.011 -0.205 0.342 86 F C -1.048 174.787 175.800 0.058 0.000 1.121 86 F CA -1.353 56.644 58.000 -0.005 0.000 0.997 86 F CB 2.411 41.364 39.000 -0.077 0.000 1.130 86 F HN 0.202 8.629 8.300 0.211 0.000 0.454 87 S N 7.437 122.966 115.700 -0.284 0.000 2.538 87 S HA 0.336 4.851 4.470 0.075 0.000 0.288 87 S C -1.635 172.907 174.600 -0.097 0.000 1.108 87 S CA -1.542 56.627 58.200 -0.051 0.000 0.971 87 S CB 3.472 66.684 63.200 0.020 0.000 1.041 87 S HN 0.558 8.385 8.310 -0.637 0.101 0.483 88 I N 4.715 125.288 120.570 0.004 0.000 2.496 88 I HA 0.211 4.501 4.170 -0.080 -0.168 0.285 88 I C 0.135 176.108 176.117 -0.240 0.000 1.080 88 I CA 0.759 62.004 61.300 -0.091 0.000 1.404 88 I CB 0.427 38.411 38.000 -0.026 0.000 1.403 88 I HN 0.396 8.645 8.210 0.065 0.000 0.539 89 V N 4.354 124.010 119.914 -0.430 0.000 3.160 89 V HA 0.425 4.394 4.120 -0.252 0.000 0.310 89 V C -2.050 173.639 176.094 -0.674 0.000 1.181 89 V CA -1.842 60.198 62.300 -0.434 0.000 1.047 89 V CB 3.405 35.014 31.823 -0.357 0.000 1.068 89 V HN 0.553 8.505 8.190 -0.396 0.000 0.441 90 Y N -1.734 118.495 120.300 -0.118 0.000 2.666 90 Y HA 0.191 4.701 4.550 -0.067 0.000 0.260 90 Y C 0.042 175.876 175.900 -0.110 0.000 1.089 90 Y CA -0.476 57.573 58.100 -0.085 0.000 1.246 90 Y CB 0.994 39.425 38.460 -0.047 0.000 1.353 90 Y HN 0.106 8.399 8.280 0.022 0.000 0.558 91 S N 0.000 115.667 115.700 -0.056 0.000 2.498 91 S HA 0.000 4.445 4.470 -0.041 0.000 0.327 91 S CA 0.000 58.142 58.200 -0.096 0.000 1.107 91 S CB 0.000 63.087 63.200 -0.188 0.000 0.593 91 S HN 0.000 8.231 8.310 -0.131 0.000 0.517