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 2iui_1_A DATA FIRST_RESID 5 DATA SEQUENCE MSLQNAEWYW GDISREEVNE KLRDTADGTF LVRDASTKMH GDYTLTLRKG DATA SEQUENCE GNNKLIKIFH RDGKYGFSDP LTFSSVVELI NHYRNESLAQ YNPKLDVKLL DATA SEQUENCE YPVSKYQ 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 5 M HA 0.000 4.480 4.480 0.000 0.000 0.227 5 M C 0.000 176.239 176.300 -0.101 0.000 1.140 5 M CA 0.000 55.263 55.300 -0.063 0.000 0.988 5 M CB 0.000 32.567 32.600 -0.054 0.000 1.302 6 S N 2.978 118.613 115.700 -0.108 0.000 2.387 6 S HA -0.139 4.351 4.470 0.033 0.000 0.230 6 S C 1.476 175.941 174.600 -0.226 0.000 1.035 6 S CA 1.594 59.716 58.200 -0.129 0.000 1.014 6 S CB -0.447 62.695 63.200 -0.096 0.000 0.836 6 S HN 0.783 9.093 8.310 0.000 0.000 0.466 7 L N 1.354 122.401 121.223 -0.293 0.000 2.046 7 L HA 0.020 4.380 4.340 0.033 0.000 0.208 7 L C 2.661 179.241 176.870 -0.484 0.000 1.077 7 L CA 1.781 56.323 54.840 -0.496 0.000 0.747 7 L CB -0.924 40.764 42.059 -0.618 0.000 0.896 7 L HN 0.232 8.462 8.230 0.000 0.000 0.432 8 Q N -0.457 119.183 119.800 -0.268 0.000 2.230 8 Q HA -0.071 4.289 4.340 0.033 0.000 0.202 8 Q C 1.541 177.496 176.000 -0.075 0.000 0.963 8 Q CA 0.933 56.693 55.803 -0.071 0.000 0.866 8 Q CB -0.149 28.582 28.738 -0.013 0.000 0.931 8 Q HN 0.642 8.912 8.270 0.000 0.000 0.452 9 N N 0.052 118.674 118.700 -0.130 0.000 2.353 9 N HA 0.057 4.817 4.740 0.033 0.000 0.185 9 N C 0.042 175.461 175.510 -0.152 0.000 1.098 9 N CA 0.155 53.162 53.050 -0.072 0.000 0.872 9 N CB 0.280 38.734 38.487 -0.055 0.000 0.970 9 N HN 0.023 8.403 8.380 0.000 0.000 0.467 10 A N 1.944 124.525 122.820 -0.398 0.000 2.545 10 A HA -0.025 4.315 4.320 0.033 0.000 0.253 10 A C 1.411 178.541 177.584 -0.756 0.000 1.074 10 A CA -0.184 51.380 52.037 -0.788 0.000 0.760 10 A CB 0.016 18.092 19.000 -1.540 0.000 1.005 10 A HN 0.422 8.572 8.150 0.000 0.000 0.506 11 E N 2.948 122.806 120.200 -0.569 0.000 2.209 11 E HA -0.208 4.162 4.350 0.033 0.000 0.196 11 E C 1.051 177.404 176.600 -0.412 0.000 0.993 11 E CA 1.530 57.619 56.400 -0.518 0.000 0.819 11 E CB -0.208 29.425 29.700 -0.112 0.000 0.745 11 E HN 0.968 9.328 8.360 0.000 0.000 0.477 12 W N -0.125 121.134 121.300 -0.069 0.000 3.211 12 W HA 0.223 4.899 4.660 0.026 0.000 0.292 12 W C 0.071 176.729 176.519 0.232 0.000 1.268 12 W CA -0.937 56.442 57.345 0.056 0.000 1.702 12 W CB -0.583 28.857 29.460 -0.034 0.000 1.092 12 W HN -0.119 8.061 8.180 0.000 0.000 0.643 13 Y N 1.375 121.645 120.300 -0.049 0.000 2.393 13 Y HA 0.144 4.723 4.550 0.048 0.000 0.338 13 Y C -0.110 175.713 175.900 -0.127 0.000 1.029 13 Y CA -0.789 57.329 58.100 0.031 0.000 1.239 13 Y CB 0.228 38.528 38.460 -0.267 0.000 1.170 13 Y HN -0.072 8.208 8.280 0.000 0.000 0.515 14 W N 4.850 125.871 121.300 -0.464 0.000 3.132 14 W HA 0.381 5.025 4.660 -0.026 0.000 0.364 14 W C 1.297 177.422 176.519 -0.656 0.000 1.129 14 W CA 0.278 57.334 57.345 -0.481 0.000 1.815 14 W CB -0.049 29.276 29.460 -0.225 0.000 1.099 14 W HN 1.033 9.213 8.180 0.000 0.000 0.605 15 G N 1.286 109.364 108.800 -1.204 0.000 2.622 15 G HA2 -0.399 3.580 3.960 0.033 0.000 0.307 15 G HA3 -0.399 3.580 3.960 0.033 0.000 0.307 15 G C 0.367 175.205 174.900 -0.104 0.000 1.226 15 G CA 0.793 45.503 45.100 -0.649 0.000 0.997 15 G HN 0.271 8.561 8.290 0.000 0.000 0.551 16 D N 1.878 122.263 120.400 -0.024 0.000 3.057 16 D HA 0.357 5.017 4.640 0.033 0.000 0.246 16 D C 1.017 177.335 176.300 0.030 0.000 1.238 16 D CA 0.221 54.242 54.000 0.034 0.000 0.949 16 D CB -0.743 40.083 40.800 0.043 0.000 1.086 16 D HN 0.606 8.976 8.370 0.000 0.000 0.487 17 I N -1.809 118.783 120.570 0.036 0.000 2.924 17 I HA 0.453 4.643 4.170 0.033 0.000 0.316 17 I C 0.385 176.508 176.117 0.010 0.000 1.014 17 I CA -0.897 60.419 61.300 0.028 0.000 1.106 17 I CB 1.707 39.728 38.000 0.035 0.000 1.311 17 I HN -0.115 8.095 8.210 0.000 0.000 0.502 18 S N 2.008 117.704 115.700 -0.007 0.000 2.646 18 S HA 0.419 4.909 4.470 0.033 0.000 0.276 18 S C 0.909 175.492 174.600 -0.028 0.000 1.222 18 S CA -0.690 57.504 58.200 -0.011 0.000 1.014 18 S CB 1.747 64.940 63.200 -0.012 0.000 0.991 18 S HN 0.814 9.124 8.310 0.000 0.000 0.533 19 R N 0.507 120.993 120.500 -0.022 0.000 2.133 19 R HA -0.179 4.181 4.340 0.033 0.000 0.247 19 R C 2.223 178.497 176.300 -0.044 0.000 1.151 19 R CA 2.088 58.170 56.100 -0.030 0.000 0.971 19 R CB -0.395 29.892 30.300 -0.021 0.000 0.866 19 R HN 0.936 9.206 8.270 0.000 0.000 0.447 20 E N 0.280 120.457 120.200 -0.038 0.000 2.046 20 E HA -0.188 4.182 4.350 0.033 0.000 0.190 20 E C 1.639 178.202 176.600 -0.061 0.000 0.982 20 E CA 1.146 57.521 56.400 -0.043 0.000 0.800 20 E CB 0.135 29.816 29.700 -0.031 0.000 0.756 20 E HN 0.395 8.755 8.360 0.000 0.000 0.449 21 E N 0.018 120.179 120.200 -0.066 0.000 2.058 21 E HA -0.199 4.171 4.350 0.033 0.000 0.194 21 E C 2.201 178.707 176.600 -0.156 0.000 0.997 21 E CA 1.524 57.866 56.400 -0.097 0.000 0.801 21 E CB -0.016 29.635 29.700 -0.083 0.000 0.746 21 E HN 0.136 8.496 8.360 0.000 0.000 0.450 22 V N 2.229 122.049 119.914 -0.157 0.000 2.392 22 V HA -0.280 3.860 4.120 0.033 0.000 0.249 22 V C 1.828 177.829 176.094 -0.155 0.000 1.059 22 V CA 1.799 63.981 62.300 -0.196 0.000 1.051 22 V CB -0.576 31.163 31.823 -0.141 0.000 0.658 22 V HN 0.272 8.462 8.190 0.000 0.000 0.455 23 N N -0.179 118.457 118.700 -0.106 0.000 2.166 23 N HA -0.146 4.614 4.740 0.033 0.000 0.186 23 N C 1.853 177.311 175.510 -0.087 0.000 1.019 23 N CA 1.065 54.065 53.050 -0.082 0.000 0.856 23 N CB -0.299 38.153 38.487 -0.059 0.000 0.993 23 N HN 0.467 8.847 8.380 0.000 0.000 0.426 24 E N 1.193 121.334 120.200 -0.097 0.000 2.077 24 E HA -0.105 4.265 4.350 0.033 0.000 0.193 24 E C 1.752 178.282 176.600 -0.116 0.000 0.989 24 E CA 0.961 57.304 56.400 -0.093 0.000 0.800 24 E CB -0.068 29.578 29.700 -0.090 0.000 0.746 24 E HN 0.438 8.798 8.360 0.000 0.000 0.452 25 K N 0.234 120.530 120.400 -0.174 0.000 2.097 25 K HA 0.007 4.346 4.320 0.033 0.000 0.205 25 K C 2.154 178.663 176.600 -0.152 0.000 1.050 25 K CA 0.680 56.842 56.287 -0.210 0.000 0.938 25 K CB -0.000 32.270 32.500 -0.383 0.000 0.718 25 K HN 0.094 8.344 8.250 0.000 0.000 0.442 26 L N 0.718 121.862 121.223 -0.132 0.000 2.558 26 L HA 0.040 4.400 4.340 0.033 0.000 0.225 26 L C 0.996 177.831 176.870 -0.058 0.000 1.128 26 L CA -0.012 54.777 54.840 -0.085 0.000 0.868 26 L CB -0.156 41.859 42.059 -0.072 0.000 1.006 26 L HN 0.145 8.375 8.230 0.000 0.000 0.454 27 R N 1.495 121.958 120.500 -0.062 0.000 2.473 27 R HA -0.098 4.261 4.340 0.033 0.000 0.315 27 R C -0.119 176.158 176.300 -0.039 0.000 0.972 27 R CA 0.555 56.627 56.100 -0.046 0.000 1.047 27 R CB 0.036 30.308 30.300 -0.046 0.000 0.932 27 R HN 0.166 8.436 8.270 0.000 0.000 0.411 28 D N 0.866 121.248 120.400 -0.029 0.000 2.981 28 D HA -0.149 4.511 4.640 0.033 0.000 0.203 28 D C -0.155 176.129 176.300 -0.025 0.000 1.049 28 D CA 1.813 55.798 54.000 -0.024 0.000 1.003 28 D CB -1.181 39.603 40.800 -0.027 0.000 1.085 28 D HN 0.758 9.128 8.370 0.000 0.000 0.432 29 T N -2.490 112.050 114.554 -0.023 0.000 2.874 29 T HA 0.690 5.060 4.350 0.033 0.000 0.281 29 T C 0.732 175.436 174.700 0.007 0.000 0.994 29 T CA -0.188 61.899 62.100 -0.022 0.000 1.015 29 T CB 2.037 70.895 68.868 -0.016 0.000 1.028 29 T HN 0.293 8.533 8.240 0.000 0.000 0.523 30 A N 1.449 124.274 122.820 0.008 0.000 2.406 30 A HA 0.381 4.721 4.320 0.033 0.000 0.243 30 A C 0.234 177.916 177.584 0.164 0.000 1.082 30 A CA -0.607 51.475 52.037 0.074 0.000 0.786 30 A CB -0.439 18.588 19.000 0.047 0.000 1.029 30 A HN 0.897 9.047 8.150 0.000 0.000 0.495 31 D N 0.056 120.545 120.400 0.149 0.000 2.472 31 D HA 0.389 5.049 4.640 0.033 0.000 0.237 31 D C 1.280 177.689 176.300 0.182 0.000 1.141 31 D CA 1.971 56.049 54.000 0.130 0.000 0.875 31 D CB 0.722 41.571 40.800 0.080 0.000 1.192 31 D HN 1.073 9.443 8.370 0.000 0.000 0.450 32 G N 1.520 110.392 108.800 0.120 0.000 2.232 32 G HA2 -0.251 3.729 3.960 0.033 0.000 0.226 32 G HA3 -0.251 3.729 3.960 0.033 0.000 0.226 32 G C 0.548 175.582 174.900 0.222 0.000 0.996 32 G CA 0.169 45.307 45.100 0.064 0.000 0.626 32 G HN 0.599 8.889 8.290 0.000 0.000 0.509 33 T N 1.759 116.504 114.554 0.318 0.000 2.916 33 T HA 0.530 4.900 4.350 0.033 0.000 0.303 33 T C -0.222 174.629 174.700 0.252 0.000 1.025 33 T CA 1.113 63.389 62.100 0.293 0.000 1.142 33 T CB 0.624 69.604 68.868 0.186 0.000 0.947 33 T HN 1.287 9.527 8.240 0.000 0.000 0.544 34 F N 1.746 121.720 119.950 0.040 0.000 2.678 34 F HA 0.722 5.275 4.527 0.044 0.000 0.308 34 F C -1.966 173.860 175.800 0.043 0.000 1.118 34 F CA -1.774 56.224 58.000 -0.003 0.000 0.959 34 F CB 0.927 39.892 39.000 -0.059 0.000 1.305 34 F HN 0.518 8.818 8.300 0.000 0.000 0.443 35 L N 0.777 122.049 121.223 0.082 0.000 2.403 35 L HA 0.981 5.341 4.340 0.033 0.000 0.253 35 L C -1.790 175.264 176.870 0.307 0.000 1.045 35 L CA -1.339 53.590 54.840 0.147 0.000 0.845 35 L CB 1.816 43.864 42.059 -0.019 0.000 1.447 35 L HN 0.574 8.804 8.230 0.000 0.000 0.411 36 V N 0.888 121.085 119.914 0.471 0.000 2.495 36 V HA 0.789 4.928 4.120 0.033 0.000 0.298 36 V C -0.149 176.216 176.094 0.452 0.000 1.031 36 V CA -0.432 62.141 62.300 0.456 0.000 0.871 36 V CB 1.436 33.593 31.823 0.557 0.000 0.988 36 V HN 0.992 9.182 8.190 0.000 0.000 0.432 37 R N 1.779 122.485 120.500 0.343 0.000 2.939 37 R HA 0.699 5.059 4.340 0.033 0.000 0.254 37 R C -1.261 175.284 176.300 0.408 0.000 1.123 37 R CA -1.030 55.242 56.100 0.287 0.000 1.020 37 R CB 1.146 31.533 30.300 0.145 0.000 1.206 37 R HN 0.441 8.711 8.270 0.000 0.000 0.491 38 D N 0.550 121.156 120.400 0.343 0.000 2.372 38 D HA 0.225 4.885 4.640 0.033 0.000 0.243 38 D C -0.003 176.378 176.300 0.134 0.000 1.121 38 D CA 0.129 54.300 54.000 0.286 0.000 0.898 38 D CB 1.297 42.214 40.800 0.195 0.000 1.202 38 D HN 0.667 9.037 8.370 0.000 0.000 0.428 39 A N 1.163 124.011 122.820 0.047 0.000 2.445 39 A HA 0.166 4.506 4.320 0.033 0.000 0.242 39 A C 1.375 178.969 177.584 0.018 0.000 1.075 39 A CA 0.034 52.082 52.037 0.017 0.000 0.777 39 A CB 0.202 19.185 19.000 -0.029 0.000 1.013 39 A HN 0.548 8.698 8.150 0.000 0.000 0.493 40 S N 1.076 116.785 115.700 0.015 0.000 2.507 40 S HA -0.066 4.424 4.470 0.033 0.000 0.235 40 S C 1.101 175.711 174.600 0.017 0.000 0.988 40 S CA 1.000 59.210 58.200 0.016 0.000 0.944 40 S CB -1.239 61.968 63.200 0.011 0.000 0.762 40 S HN 1.427 9.737 8.310 0.000 0.000 0.526 41 T N 0.488 115.052 114.554 0.017 0.000 2.734 41 T HA 0.230 4.600 4.350 0.033 0.000 0.314 41 T C -0.049 174.669 174.700 0.030 0.000 1.057 41 T CA -0.461 61.657 62.100 0.030 0.000 1.047 41 T CB 0.200 69.098 68.868 0.049 0.000 0.991 41 T HN -0.062 8.178 8.240 0.000 0.000 0.540 42 K N 2.826 123.247 120.400 0.034 0.000 2.250 42 K HA 0.186 4.526 4.320 0.033 0.000 0.285 42 K C 0.471 177.091 176.600 0.034 0.000 1.097 42 K CA -0.572 55.731 56.287 0.027 0.000 0.913 42 K CB -0.066 32.443 32.500 0.017 0.000 1.179 42 K HN 0.816 9.066 8.250 0.000 0.000 0.462 43 M N 3.291 122.909 119.600 0.031 0.000 2.099 43 M HA -0.244 4.256 4.480 0.033 0.000 0.183 43 M C -0.062 176.283 176.300 0.075 0.000 0.574 43 M CA 0.581 55.903 55.300 0.037 0.000 0.414 43 M CB -1.166 31.455 32.600 0.035 0.000 0.994 43 M HN 0.514 8.804 8.290 0.000 0.000 0.925 44 H N 0.603 119.674 119.070 0.001 0.000 2.566 44 H HA 0.382 4.957 4.556 0.032 0.000 0.280 44 H C 1.443 176.833 175.328 0.103 0.000 1.042 44 H CA 1.033 57.095 56.048 0.024 0.000 1.168 44 H CB -0.662 29.113 29.762 0.022 0.000 1.340 44 H HN 0.797 9.077 8.280 0.000 0.000 0.597 45 G N 1.488 110.426 108.800 0.229 0.000 2.305 45 G HA2 -0.249 3.731 3.960 0.033 0.000 0.287 45 G HA3 -0.249 3.731 3.960 0.033 0.000 0.287 45 G C -0.226 174.604 174.900 -0.116 0.000 1.036 45 G CA 0.609 45.807 45.100 0.164 0.000 0.887 45 G HN 0.530 8.820 8.290 0.000 0.000 0.505 46 D N -0.719 119.533 120.400 -0.246 0.000 2.192 46 D HA 0.605 5.264 4.640 0.033 0.000 0.246 46 D C -0.189 175.871 176.300 -0.401 0.000 1.042 46 D CA -0.094 53.779 54.000 -0.212 0.000 0.847 46 D CB 1.027 41.783 40.800 -0.074 0.000 1.186 46 D HN 0.203 8.573 8.370 0.000 0.000 0.461 47 Y N -0.113 120.248 120.300 0.101 0.000 2.570 47 Y HA 0.341 4.909 4.550 0.030 0.000 0.345 47 Y C 0.380 176.317 175.900 0.061 0.000 1.014 47 Y CA -0.794 57.377 58.100 0.119 0.000 1.063 47 Y CB 2.230 40.782 38.460 0.154 0.000 1.272 47 Y HN 0.039 8.319 8.280 0.000 0.000 0.477 48 T N 3.200 117.904 114.554 0.250 0.000 2.815 48 T HA 0.331 4.700 4.350 0.033 0.000 0.289 48 T C -1.234 173.552 174.700 0.142 0.000 1.000 48 T CA -0.541 61.633 62.100 0.122 0.000 0.958 48 T CB 0.709 69.614 68.868 0.061 0.000 0.944 48 T HN 0.401 8.641 8.240 0.000 0.000 0.442 49 L N 4.327 125.608 121.223 0.097 0.000 2.319 49 L HA 0.537 4.897 4.340 0.033 0.000 0.280 49 L C -0.153 176.731 176.870 0.023 0.000 1.099 49 L CA 0.527 55.417 54.840 0.083 0.000 0.828 49 L CB 0.534 42.622 42.059 0.047 0.000 1.150 49 L HN 0.557 8.787 8.230 0.000 0.000 0.442 50 T N 6.716 121.306 114.554 0.060 0.000 2.779 50 T HA 0.608 4.978 4.350 0.033 0.000 0.280 50 T C -0.958 173.774 174.700 0.052 0.000 0.987 50 T CA -0.285 61.827 62.100 0.021 0.000 0.966 50 T CB 1.200 70.071 68.868 0.005 0.000 0.933 50 T HN 0.558 8.798 8.240 0.000 0.000 0.442 51 L N 2.941 124.171 121.223 0.013 0.000 2.410 51 L HA 0.739 5.099 4.340 0.033 0.000 0.270 51 L C -0.513 176.369 176.870 0.019 0.000 0.983 51 L CA -0.895 53.966 54.840 0.035 0.000 0.822 51 L CB 1.796 43.834 42.059 -0.035 0.000 1.285 51 L HN 0.443 8.673 8.230 0.000 0.000 0.409 52 R N 3.698 124.228 120.500 0.050 0.000 2.267 52 R HA 0.588 4.947 4.340 0.033 0.000 0.319 52 R C -1.208 175.111 176.300 0.032 0.000 1.067 52 R CA -0.028 56.094 56.100 0.037 0.000 0.936 52 R CB 0.332 30.667 30.300 0.058 0.000 1.006 52 R HN 0.553 8.823 8.270 0.000 0.000 0.452 53 K N 2.674 123.081 120.400 0.012 0.000 2.616 53 K HA 0.374 4.714 4.320 0.033 0.000 0.255 53 K C -0.448 176.153 176.600 0.002 0.000 0.995 53 K CA 0.273 56.563 56.287 0.006 0.000 0.860 53 K CB 1.132 33.624 32.500 -0.013 0.000 1.264 53 K HN 0.585 8.835 8.250 0.000 0.000 0.451 54 G N 2.496 111.301 108.800 0.009 0.000 2.221 54 G HA2 -0.049 3.931 3.960 0.033 0.000 0.265 54 G HA3 -0.049 3.931 3.960 0.033 0.000 0.265 54 G C 0.919 175.820 174.900 0.002 0.000 1.041 54 G CA 0.922 46.025 45.100 0.005 0.000 0.807 54 G HN 1.881 10.171 8.290 0.000 0.000 0.502 55 G N -1.570 107.233 108.800 0.005 0.000 2.179 55 G HA2 -0.130 3.850 3.960 0.033 0.000 0.260 55 G HA3 -0.130 3.850 3.960 0.033 0.000 0.260 55 G C 0.145 175.041 174.900 -0.006 0.000 0.977 55 G CA 0.983 46.083 45.100 -0.000 0.000 0.641 55 G HN 2.245 10.535 8.290 0.000 0.000 0.533 56 N N -1.064 117.632 118.700 -0.007 0.000 2.571 56 N HA 0.606 5.366 4.740 0.033 0.000 0.273 56 N C -1.043 174.458 175.510 -0.015 0.000 1.340 56 N CA -1.170 51.872 53.050 -0.013 0.000 0.789 56 N CB 0.805 39.283 38.487 -0.015 0.000 1.514 56 N HN -0.041 8.339 8.380 0.000 0.000 0.499 57 N N 0.999 119.686 118.700 -0.021 0.000 2.439 57 N HA 0.148 4.908 4.740 0.033 0.000 0.249 57 N C -1.007 174.483 175.510 -0.033 0.000 1.003 57 N CA -0.422 52.613 53.050 -0.025 0.000 0.942 57 N CB 0.812 39.281 38.487 -0.030 0.000 1.115 57 N HN 0.415 8.795 8.380 0.000 0.000 0.505 58 K N 2.105 122.481 120.400 -0.040 0.000 2.349 58 K HA 0.225 4.565 4.320 0.033 0.000 0.288 58 K C 0.008 176.566 176.600 -0.070 0.000 1.058 58 K CA -0.416 55.835 56.287 -0.060 0.000 0.953 58 K CB 0.991 33.444 32.500 -0.079 0.000 0.997 58 K HN 0.357 8.607 8.250 0.000 0.000 0.477 59 L N 5.520 126.700 121.223 -0.070 0.000 2.261 59 L HA 0.387 4.747 4.340 0.033 0.000 0.289 59 L C 0.283 177.084 176.870 -0.115 0.000 1.059 59 L CA -0.263 54.534 54.840 -0.073 0.000 0.816 59 L CB -0.093 41.934 42.059 -0.054 0.000 1.191 59 L HN 0.470 8.700 8.230 0.000 0.000 0.431 60 I N 3.465 123.945 120.570 -0.149 0.000 2.362 60 I HA 0.266 4.456 4.170 0.033 0.000 0.289 60 I C 0.220 176.227 176.117 -0.183 0.000 0.994 60 I CA -0.779 60.376 61.300 -0.242 0.000 1.158 60 I CB 1.935 39.669 38.000 -0.443 0.000 1.315 60 I HN 0.443 8.653 8.210 0.000 0.000 0.451 61 K N 7.022 127.288 120.400 -0.222 0.000 2.276 61 K HA 0.467 4.807 4.320 0.033 0.000 0.283 61 K C -0.806 175.630 176.600 -0.274 0.000 1.044 61 K CA -0.071 56.022 56.287 -0.324 0.000 0.944 61 K CB 0.616 32.755 32.500 -0.602 0.000 1.012 61 K HN 0.538 8.788 8.250 0.000 0.000 0.472 62 I N 6.508 127.012 120.570 -0.109 0.000 2.287 62 I HA 0.197 4.386 4.170 0.033 0.000 0.290 62 I C -0.479 175.648 176.117 0.016 0.000 1.069 62 I CA -0.662 60.685 61.300 0.078 0.000 1.237 62 I CB 0.180 38.313 38.000 0.223 0.000 1.418 62 I HN 0.485 8.695 8.210 0.000 0.000 0.481 63 F N 4.308 124.342 119.950 0.141 0.000 2.410 63 F HA 0.233 4.782 4.527 0.037 0.000 0.334 63 F C 0.667 176.505 175.800 0.062 0.000 1.134 63 F CA -0.001 58.030 58.000 0.051 0.000 1.227 63 F CB 0.388 39.394 39.000 0.010 0.000 1.194 63 F HN 0.420 8.720 8.300 0.000 0.000 0.571 64 H N 2.247 121.307 119.070 -0.017 0.000 3.092 64 H HA 0.577 5.153 4.556 0.034 0.000 0.308 64 H C -1.331 173.869 175.328 -0.213 0.000 1.047 64 H CA -1.002 54.889 56.048 -0.263 0.000 1.466 64 H CB 0.345 29.978 29.762 -0.214 0.000 1.597 64 H HN 0.593 8.873 8.280 0.000 0.000 0.512 65 R N 2.997 123.379 120.500 -0.196 0.000 2.771 65 R HA 0.347 4.707 4.340 0.033 0.000 0.274 65 R C -0.041 176.173 176.300 -0.145 0.000 0.987 65 R CA -0.289 55.700 56.100 -0.185 0.000 0.908 65 R CB 1.363 31.607 30.300 -0.093 0.000 1.213 65 R HN 0.769 9.039 8.270 0.000 0.000 0.468 66 D N 0.477 120.808 120.400 -0.115 0.000 3.927 66 D HA -0.237 4.423 4.640 0.033 0.000 0.142 66 D C 0.482 176.733 176.300 -0.082 0.000 0.830 66 D CA 2.267 56.223 54.000 -0.074 0.000 1.091 66 D CB -0.800 39.978 40.800 -0.035 0.000 0.495 66 D HN 0.734 9.104 8.370 0.000 0.000 0.489 67 G N 0.428 109.220 108.800 -0.013 0.000 3.863 67 G HA2 0.284 4.264 3.960 0.033 0.000 0.290 67 G HA3 0.284 4.264 3.960 0.033 0.000 0.290 67 G C 0.116 175.067 174.900 0.086 0.000 1.018 67 G CA -0.129 45.011 45.100 0.067 0.000 0.824 67 G HN 0.025 8.315 8.290 0.000 0.000 0.507 68 K N 0.097 120.497 120.400 0.000 0.000 2.258 68 K HA 0.644 4.983 4.320 0.033 0.000 0.236 68 K C -1.470 175.049 176.600 -0.135 0.000 1.008 68 K CA -0.761 55.549 56.287 0.038 0.000 0.869 68 K CB 1.724 34.264 32.500 0.067 0.000 1.171 68 K HN 0.110 8.360 8.250 0.000 0.000 0.447 69 Y N -1.356 119.073 120.300 0.214 0.000 2.536 69 Y HA 0.642 5.212 4.550 0.034 0.000 0.347 69 Y C 0.541 176.546 175.900 0.174 0.000 1.000 69 Y CA -0.477 57.733 58.100 0.183 0.000 1.051 69 Y CB 2.853 41.370 38.460 0.095 0.000 1.259 69 Y HN 0.792 9.072 8.280 0.000 0.000 0.468 70 G N 0.094 109.031 108.800 0.228 0.000 2.321 70 G HA2 0.135 4.115 3.960 0.033 0.000 0.298 70 G HA3 0.135 4.115 3.960 0.033 0.000 0.298 70 G C -0.890 174.095 174.900 0.142 0.000 1.385 70 G CA -0.897 44.234 45.100 0.053 0.000 0.856 70 G HN 0.534 8.824 8.290 0.000 0.000 0.584 71 F N 0.917 120.914 119.950 0.079 0.000 2.664 71 F HA 0.362 4.908 4.527 0.031 0.000 0.296 71 F C 1.632 177.570 175.800 0.230 0.000 1.125 71 F CA 0.697 58.699 58.000 0.003 0.000 1.444 71 F CB 0.600 39.248 39.000 -0.587 0.000 1.114 71 F HN 0.690 8.990 8.300 0.000 0.000 0.576 72 S N -2.075 113.828 115.700 0.338 0.000 2.636 72 S HA 0.146 4.636 4.470 0.033 0.000 0.266 72 S C -1.546 173.098 174.600 0.074 0.000 1.147 72 S CA -1.253 57.030 58.200 0.138 0.000 0.815 72 S CB 1.335 64.678 63.200 0.238 0.000 1.119 72 S HN -0.120 8.190 8.310 0.000 0.000 0.470 73 D N 2.889 123.275 120.400 -0.023 0.000 2.434 73 D HA 0.407 5.067 4.640 0.033 0.000 0.252 73 D C -1.745 174.584 176.300 0.047 0.000 1.185 73 D CA -0.128 53.864 54.000 -0.014 0.000 0.886 73 D CB 0.490 41.260 40.800 -0.051 0.000 1.148 73 D HN 0.495 8.865 8.370 0.000 0.000 0.483 74 P HA 0.302 4.722 4.420 0.000 0.000 0.290 74 P C -0.631 176.712 177.300 0.071 0.000 1.275 74 P CA -0.637 62.482 63.100 0.032 0.000 0.841 74 P CB 0.977 32.684 31.700 0.012 0.000 1.042 75 L N 2.277 123.534 121.223 0.056 0.000 2.283 75 L HA 0.250 4.610 4.340 0.033 0.000 0.287 75 L C 1.370 178.288 176.870 0.079 0.000 1.073 75 L CA -0.033 54.871 54.840 0.106 0.000 0.822 75 L CB 0.523 42.631 42.059 0.081 0.000 1.186 75 L HN 0.594 8.824 8.230 0.000 0.000 0.436 76 T N -1.789 112.816 114.554 0.085 0.000 3.004 76 T HA 0.264 4.633 4.350 0.033 0.000 0.266 76 T C 0.205 174.797 174.700 -0.180 0.000 0.986 76 T CA -0.198 61.847 62.100 -0.093 0.000 0.902 76 T CB 0.034 68.756 68.868 -0.243 0.000 1.118 76 T HN 0.075 8.315 8.240 0.000 0.000 0.522 77 F N 1.926 121.913 119.950 0.061 0.000 2.404 77 F HA 0.578 5.126 4.527 0.036 0.000 0.339 77 F C 1.498 177.396 175.800 0.163 0.000 1.105 77 F CA -0.914 57.129 58.000 0.071 0.000 1.087 77 F CB 1.827 40.849 39.000 0.037 0.000 1.143 77 F HN -0.064 8.236 8.300 0.000 0.000 0.491 78 S N 0.276 116.141 115.700 0.275 0.000 2.528 78 S HA 0.040 4.529 4.470 0.033 0.000 0.219 78 S C 0.265 175.025 174.600 0.267 0.000 0.985 78 S CA 0.372 58.725 58.200 0.256 0.000 0.914 78 S CB -0.185 63.100 63.200 0.141 0.000 0.776 78 S HN 0.652 8.962 8.310 0.000 0.000 0.526 79 S N -0.899 114.887 115.700 0.143 0.000 2.607 79 S HA 0.479 4.968 4.470 0.033 0.000 0.273 79 S C 0.621 175.010 174.600 -0.351 0.000 1.148 79 S CA -0.787 57.295 58.200 -0.196 0.000 0.833 79 S CB 1.333 64.465 63.200 -0.114 0.000 1.130 79 S HN -0.137 8.173 8.310 0.000 0.000 0.470 80 V N 1.584 121.103 119.914 -0.658 0.000 2.515 80 V HA -0.121 4.019 4.120 0.033 0.000 0.250 80 V C 2.631 178.652 176.094 -0.122 0.000 1.058 80 V CA 1.724 63.757 62.300 -0.445 0.000 1.064 80 V CB -1.056 30.444 31.823 -0.540 0.000 0.675 80 V HN 0.908 9.098 8.190 0.000 0.000 0.461 81 V N -0.965 118.947 119.914 -0.004 0.000 2.427 81 V HA -0.234 3.905 4.120 0.033 0.000 0.248 81 V C 2.230 178.387 176.094 0.106 0.000 1.051 81 V CA 2.318 64.754 62.300 0.227 0.000 1.048 81 V CB -0.709 31.205 31.823 0.153 0.000 0.666 81 V HN 0.612 8.802 8.190 0.000 0.000 0.456 82 E N 0.126 120.358 120.200 0.054 0.000 2.077 82 E HA -0.248 4.122 4.350 0.033 0.000 0.193 82 E C 2.115 178.747 176.600 0.053 0.000 0.989 82 E CA 1.762 58.235 56.400 0.121 0.000 0.800 82 E CB -0.168 29.653 29.700 0.201 0.000 0.746 82 E HN 0.597 8.957 8.360 0.000 0.000 0.452 83 L N 1.025 122.124 121.223 -0.206 0.000 1.994 83 L HA -0.184 4.176 4.340 0.033 0.000 0.208 83 L C 2.150 178.772 176.870 -0.414 0.000 1.071 83 L CA 1.521 55.892 54.840 -0.783 0.000 0.745 83 L CB -0.486 41.097 42.059 -0.795 0.000 0.892 83 L HN 0.210 8.440 8.230 0.000 0.000 0.431 84 I N 0.073 120.459 120.570 -0.307 0.000 2.252 84 I HA -0.230 3.960 4.170 0.033 0.000 0.245 84 I C 2.228 178.190 176.117 -0.258 0.000 1.102 84 I CA 1.066 62.141 61.300 -0.375 0.000 1.385 84 I CB -1.670 35.873 38.000 -0.762 0.000 1.064 84 I HN 0.368 8.578 8.210 0.000 0.000 0.414 85 N N 0.279 118.914 118.700 -0.108 0.000 2.149 85 N HA -0.247 4.513 4.740 0.033 0.000 0.188 85 N C 1.899 177.354 175.510 -0.092 0.000 1.019 85 N CA 1.368 54.397 53.050 -0.035 0.000 0.857 85 N CB -0.645 37.880 38.487 0.062 0.000 0.997 85 N HN 0.491 8.871 8.380 0.000 0.000 0.426 86 H N -0.674 118.285 119.070 -0.186 0.000 2.319 86 H HA -0.087 4.489 4.556 0.032 0.000 0.299 86 H C 0.972 176.007 175.328 -0.488 0.000 1.092 86 H CA 1.788 57.656 56.048 -0.300 0.000 1.302 86 H CB -0.207 29.373 29.762 -0.302 0.000 1.373 86 H HN 0.293 8.573 8.280 0.000 0.000 0.497 87 Y N 0.063 120.329 120.300 -0.056 0.000 2.471 87 Y HA 0.086 4.655 4.550 0.032 0.000 0.286 87 Y C 1.939 177.710 175.900 -0.213 0.000 1.188 87 Y CA -0.211 57.838 58.100 -0.086 0.000 1.286 87 Y CB 0.258 38.708 38.460 -0.017 0.000 1.072 87 Y HN 0.135 8.415 8.280 0.000 0.000 0.517 88 R N -0.050 120.334 120.500 -0.193 0.000 2.115 88 R HA -0.061 4.299 4.340 0.033 0.000 0.230 88 R C 0.659 176.872 176.300 -0.145 0.000 1.111 88 R CA 0.874 56.867 56.100 -0.178 0.000 0.976 88 R CB -0.110 30.116 30.300 -0.123 0.000 0.870 88 R HN 0.362 8.632 8.270 0.000 0.000 0.445 89 N N 0.336 118.920 118.700 -0.194 0.000 2.184 89 N HA 0.041 4.801 4.740 0.033 0.000 0.206 89 N C -0.599 174.807 175.510 -0.174 0.000 1.151 89 N CA 0.161 53.105 53.050 -0.176 0.000 0.878 89 N CB 1.200 39.570 38.487 -0.195 0.000 1.014 89 N HN 0.244 8.624 8.380 0.000 0.000 0.512 90 E N 0.797 120.904 120.200 -0.156 0.000 2.291 90 E HA 0.140 4.510 4.350 0.033 0.000 0.276 90 E C -0.711 175.978 176.600 0.148 0.000 0.896 90 E CA -0.285 56.085 56.400 -0.049 0.000 0.774 90 E CB 1.781 31.393 29.700 -0.148 0.000 1.227 90 E HN 0.098 8.458 8.360 0.000 0.000 0.413 91 S N 3.039 118.815 115.700 0.127 0.000 2.580 91 S HA 0.085 4.575 4.470 0.033 0.000 0.266 91 S C 0.890 175.646 174.600 0.259 0.000 1.354 91 S CA -0.238 58.047 58.200 0.141 0.000 1.008 91 S CB 0.492 63.735 63.200 0.072 0.000 0.898 91 S HN 0.573 8.883 8.310 0.000 0.000 0.555 92 L N 1.597 122.914 121.223 0.157 0.000 2.629 92 L HA 0.265 4.625 4.340 0.033 0.000 0.230 92 L C 2.378 179.334 176.870 0.143 0.000 1.151 92 L CA 0.323 55.252 54.840 0.147 0.000 0.924 92 L CB -0.812 41.204 42.059 -0.071 0.000 1.137 92 L HN 0.932 9.162 8.230 0.000 0.000 0.457 93 A N -0.229 122.648 122.820 0.096 0.000 1.978 93 A HA -0.202 4.138 4.320 0.033 0.000 0.220 93 A C 2.176 179.779 177.584 0.032 0.000 1.170 93 A CA 1.293 53.361 52.037 0.052 0.000 0.636 93 A CB -0.178 18.844 19.000 0.037 0.000 0.810 93 A HN 0.377 8.527 8.150 0.000 0.000 0.448 94 Q N -1.459 118.340 119.800 -0.003 0.000 2.436 94 Q HA -0.085 4.274 4.340 0.033 0.000 0.209 94 Q C 1.199 177.086 176.000 -0.189 0.000 0.965 94 Q CA 1.052 56.788 55.803 -0.111 0.000 0.910 94 Q CB -0.406 28.229 28.738 -0.171 0.000 0.980 94 Q HN 0.922 9.192 8.270 0.000 0.000 0.491 95 Y N -0.283 120.020 120.300 0.006 0.000 2.448 95 Y HA 0.114 4.685 4.550 0.035 0.000 0.289 95 Y C 0.838 176.719 175.900 -0.033 0.000 1.114 95 Y CA 0.158 58.248 58.100 -0.016 0.000 1.235 95 Y CB 0.700 39.116 38.460 -0.073 0.000 1.045 95 Y HN 0.014 8.294 8.280 0.000 0.000 0.554 96 N N -0.625 118.137 118.700 0.103 0.000 3.063 96 N HA 0.043 4.803 4.740 0.033 0.000 0.242 96 N C -2.787 172.736 175.510 0.021 0.000 1.146 96 N CA -1.015 52.062 53.050 0.044 0.000 0.974 96 N CB 1.472 39.969 38.487 0.017 0.000 1.584 96 N HN -0.242 8.138 8.380 0.000 0.000 0.636 97 P HA -0.126 4.294 4.420 0.000 0.000 0.221 97 P C 0.906 178.208 177.300 0.003 0.000 1.145 97 P CA 0.934 64.039 63.100 0.008 0.000 0.795 97 P CB 0.512 32.215 31.700 0.006 0.000 0.775 98 K N -0.501 119.897 120.400 -0.002 0.000 2.365 98 K HA 0.039 4.379 4.320 0.033 0.000 0.199 98 K C 1.199 177.790 176.600 -0.014 0.000 1.045 98 K CA 0.554 56.836 56.287 -0.009 0.000 0.962 98 K CB -0.128 32.363 32.500 -0.014 0.000 0.759 98 K HN 0.305 8.555 8.250 0.000 0.000 0.469 99 L N 2.854 124.068 121.223 -0.016 0.000 3.029 99 L HA 0.060 4.420 4.340 0.033 0.000 0.231 99 L C -0.025 176.840 176.870 -0.008 0.000 1.327 99 L CA -0.346 54.477 54.840 -0.028 0.000 1.166 99 L CB 0.110 42.134 42.059 -0.058 0.000 1.532 99 L HN 0.062 8.292 8.230 0.000 0.000 0.473 100 D N 1.292 121.692 120.400 -0.001 0.000 2.885 100 D HA 0.144 4.804 4.640 0.033 0.000 0.234 100 D C 0.007 176.308 176.300 0.002 0.000 1.129 100 D CA 0.081 54.085 54.000 0.008 0.000 0.991 100 D CB 0.058 40.862 40.800 0.008 0.000 1.137 100 D HN 0.134 8.504 8.370 0.000 0.000 0.459 101 V N -2.848 117.063 119.914 -0.005 0.000 3.078 101 V HA 0.552 4.692 4.120 0.033 0.000 0.311 101 V C -0.224 175.858 176.094 -0.021 0.000 1.138 101 V CA -1.341 60.948 62.300 -0.019 0.000 1.007 101 V CB 2.055 33.860 31.823 -0.031 0.000 1.045 101 V HN -0.040 8.150 8.190 0.000 0.000 0.432 102 K N 1.407 121.779 120.400 -0.048 0.000 2.132 102 K HA 0.685 5.025 4.320 0.033 0.000 0.241 102 K C -0.810 175.699 176.600 -0.151 0.000 1.000 102 K CA -0.847 55.398 56.287 -0.070 0.000 0.911 102 K CB 1.554 34.004 32.500 -0.083 0.000 1.093 102 K HN 0.604 8.854 8.250 0.000 0.000 0.460 103 L N 3.523 124.588 121.223 -0.264 0.000 2.536 103 L HA 0.051 4.411 4.340 0.033 0.000 0.282 103 L C 0.901 177.662 176.870 -0.181 0.000 1.174 103 L CA -0.031 54.513 54.840 -0.493 0.000 0.989 103 L CB -0.640 40.632 42.059 -1.311 0.000 1.311 103 L HN 0.530 8.760 8.230 0.000 0.000 0.455 104 L N 2.302 123.451 121.223 -0.123 0.000 2.130 104 L HA 0.029 4.389 4.340 0.033 0.000 0.200 104 L C 0.012 176.732 176.870 -0.249 0.000 1.075 104 L CA 0.771 55.390 54.840 -0.369 0.000 0.768 104 L CB 0.053 41.559 42.059 -0.922 0.000 0.933 104 L HN 0.421 8.651 8.230 0.000 0.000 0.451 105 Y N 0.049 120.499 120.300 0.250 0.000 2.402 105 Y HA 0.389 4.958 4.550 0.032 0.000 0.332 105 Y C -2.371 173.495 175.900 -0.057 0.000 0.960 105 Y CA -3.893 54.281 58.100 0.124 0.000 1.228 105 Y CB -0.060 38.440 38.460 0.067 0.000 1.120 105 Y HN -0.086 8.194 8.280 0.000 0.000 0.491 106 P HA 0.081 4.501 4.420 0.000 0.000 0.276 106 P C -0.479 176.726 177.300 -0.157 0.000 1.230 106 P CA -0.262 62.545 63.100 -0.488 0.000 0.776 106 P CB 1.011 32.667 31.700 -0.072 0.000 0.888 107 V N 3.235 123.047 119.914 -0.170 0.000 2.372 107 V HA 0.134 4.274 4.120 0.033 0.000 0.261 107 V C 0.823 177.115 176.094 0.328 0.000 1.055 107 V CA 0.165 62.493 62.300 0.047 0.000 0.930 107 V CB 0.325 32.094 31.823 -0.088 0.000 1.031 107 V HN 0.543 8.733 8.190 0.000 0.000 0.479 108 S N 4.695 120.547 115.700 0.255 0.000 2.452 108 S HA 0.242 4.732 4.470 0.033 0.000 0.284 108 S C 1.263 175.916 174.600 0.088 0.000 1.171 108 S CA -0.800 57.484 58.200 0.139 0.000 1.064 108 S CB 0.562 63.819 63.200 0.095 0.000 0.967 108 S HN 0.883 9.193 8.310 0.000 0.000 0.484 109 K N 4.006 124.105 120.400 -0.502 0.000 2.439 109 K HA -0.072 4.268 4.320 0.033 0.000 0.197 109 K C 0.345 176.619 176.600 -0.543 0.000 1.041 109 K CA 1.204 56.894 56.287 -0.996 0.000 0.970 109 K CB -0.278 31.107 32.500 -1.859 0.000 0.773 109 K HN 0.789 9.039 8.250 0.000 0.000 0.479 110 Y N 0.576 120.773 120.300 -0.172 0.000 2.466 110 Y HA 0.180 4.754 4.550 0.040 0.000 0.272 110 Y C 1.212 177.094 175.900 -0.030 0.000 1.169 110 Y CA -0.646 57.394 58.100 -0.100 0.000 1.285 110 Y CB 0.496 38.901 38.460 -0.092 0.000 1.078 110 Y HN 0.173 8.453 8.280 0.000 0.000 0.523 111 Q N 0.000 119.871 119.800 0.118 0.000 2.315 111 Q HA 0.000 4.360 4.340 0.033 0.000 0.214 111 Q CA 0.000 55.869 55.803 0.110 0.000 1.022 111 Q CB 0.000 28.806 28.738 0.114 0.000 1.108 111 Q HN 0.000 8.270 8.270 0.000 0.000 0.481