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 2jn8_1_A DATA FIRST_RESID 2 DATA SEQUENCE VNFKDKSMPT AIEKALDFIG GMNTSASVPH SMDESTAKGI LKYLHDLGVP DATA SEQUENCE VSPEVVVARG EQEGWNPEFT KKVAGWAEKV ASGNRILIKN PEYFSTYMQE DATA SEQUENCE QLKELVLEH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 4.164 4.120 0.073 0.000 0.244 2 V C 0.000 176.154 176.094 0.100 0.000 1.182 2 V CA 0.000 62.346 62.300 0.077 0.000 1.235 2 V CB 0.000 31.874 31.823 0.085 0.000 1.184 3 N N 5.455 124.214 118.700 0.099 0.000 2.415 3 N HA -0.073 4.727 4.740 0.100 0.000 0.176 3 N C 1.022 176.661 175.510 0.215 0.000 1.042 3 N CA 0.428 53.547 53.050 0.114 0.000 0.902 3 N CB 0.392 38.924 38.487 0.076 0.000 0.986 3 N HN 0.015 8.440 8.380 0.076 0.000 0.447 4 F N -3.050 116.906 119.950 0.010 0.000 2.547 4 F HA -0.493 4.039 4.527 0.008 0.000 0.660 4 F C -1.100 174.706 175.800 0.009 0.000 0.492 4 F CA 1.529 59.534 58.000 0.009 0.000 0.849 4 F CB -0.720 38.285 39.000 0.008 0.000 1.694 4 F HN -0.215 8.143 8.300 0.150 0.032 0.262 5 K N 1.743 122.228 120.400 0.142 0.000 2.419 5 K HA -0.169 4.176 4.320 0.040 0.000 0.282 5 K C -0.478 176.106 176.600 -0.026 0.000 1.056 5 K CA -0.072 56.246 56.287 0.051 0.000 1.035 5 K CB -0.111 32.437 32.500 0.080 0.000 0.921 5 K HN -0.429 7.844 8.250 0.223 0.111 0.472 6 D N 4.243 124.596 120.400 -0.079 0.000 2.363 6 D HA -0.132 4.456 4.640 -0.087 0.000 0.263 6 D C 0.577 176.859 176.300 -0.030 0.000 1.258 6 D CA 0.962 54.916 54.000 -0.077 0.000 0.907 6 D CB 0.427 41.168 40.800 -0.099 0.000 1.107 6 D HN 0.208 8.522 8.370 -0.094 0.000 0.495 7 K N 3.596 123.986 120.400 -0.017 0.000 10.062 7 K HA -0.514 3.807 4.320 0.002 0.000 0.515 7 K C -0.329 176.282 176.600 0.019 0.000 0.373 7 K CA 1.803 58.091 56.287 0.001 0.000 1.953 7 K CB -0.901 31.598 32.500 -0.002 0.000 0.729 7 K HN 0.325 8.561 8.250 -0.022 0.000 1.124 8 S N -2.277 113.436 115.700 0.021 0.000 3.633 8 S HA -0.270 4.218 4.470 0.030 0.000 0.637 8 S C -1.323 173.307 174.600 0.050 0.000 2.289 8 S CA 1.370 59.590 58.200 0.033 0.000 2.476 8 S CB 0.043 63.264 63.200 0.035 0.000 0.330 8 S HN 0.269 8.522 8.310 0.011 0.064 1.787 9 M N 1.584 121.216 119.600 0.053 0.000 2.265 9 M HA 0.278 4.825 4.480 0.112 0.000 0.262 9 M C -2.733 173.593 176.300 0.042 0.000 1.026 9 M CA -1.699 53.646 55.300 0.075 0.000 0.987 9 M CB 1.962 34.611 32.600 0.082 0.000 1.937 9 M HN 0.025 8.340 8.290 0.042 0.000 0.481 10 P HA 0.046 4.476 4.420 0.018 0.000 0.264 10 P C -0.746 176.533 177.300 -0.035 0.000 1.229 10 P CA -0.256 62.852 63.100 0.015 0.000 0.780 10 P CB 0.115 31.836 31.700 0.035 0.000 0.808 11 T N 3.042 117.581 114.554 -0.024 0.000 3.842 11 T HA 0.004 4.317 4.350 -0.062 0.000 0.267 11 T C 0.295 174.980 174.700 -0.026 0.000 1.173 11 T CA -1.121 60.958 62.100 -0.035 0.000 1.142 11 T CB -1.269 67.591 68.868 -0.014 0.000 1.191 11 T HN 0.175 8.410 8.240 -0.007 0.000 0.895 12 A N 6.794 129.586 122.820 -0.047 0.000 1.858 12 A HA -0.254 4.084 4.320 0.031 0.000 0.216 12 A C 0.943 178.551 177.584 0.039 0.000 1.190 12 A CA 3.132 55.170 52.037 0.002 0.000 0.617 12 A CB -0.338 18.652 19.000 -0.017 0.000 0.827 12 A HN 0.011 8.057 8.150 -0.106 0.040 0.443 13 I N -3.582 116.995 120.570 0.012 0.000 2.286 13 I HA -0.389 3.829 4.170 0.080 0.000 0.248 13 I C 1.842 178.002 176.117 0.072 0.000 1.115 13 I CA 2.447 63.776 61.300 0.049 0.000 1.392 13 I CB -1.174 36.840 38.000 0.023 0.000 1.065 13 I HN 0.238 8.425 8.210 -0.039 0.000 0.418 14 E N -1.358 118.868 120.200 0.043 0.000 2.285 14 E HA -0.229 4.170 4.350 0.082 0.000 0.194 14 E C 2.393 179.015 176.600 0.038 0.000 0.997 14 E CA 2.669 59.101 56.400 0.053 0.000 0.845 14 E CB -0.702 29.015 29.700 0.029 0.000 0.782 14 E HN 0.226 8.582 8.360 0.016 0.014 0.491 15 K N -0.248 120.158 120.400 0.010 0.000 2.296 15 K HA -0.182 4.059 4.320 -0.132 0.000 0.200 15 K C 1.519 178.077 176.600 -0.071 0.000 1.048 15 K CA 1.453 57.692 56.287 -0.081 0.000 0.966 15 K CB -0.668 31.788 32.500 -0.074 0.000 0.754 15 K HN -0.331 7.810 8.250 0.022 0.122 0.466 16 A N -0.407 122.504 122.820 0.152 0.000 1.930 16 A HA -0.244 4.484 4.320 0.679 0.000 0.217 16 A C 1.690 179.432 177.584 0.264 0.000 1.175 16 A CA 2.938 55.178 52.037 0.340 0.000 0.627 16 A CB -0.688 18.481 19.000 0.282 0.000 0.815 16 A HN -0.380 7.728 8.150 0.132 0.121 0.443 17 L N -2.485 118.852 121.223 0.191 0.000 2.131 17 L HA -0.459 4.052 4.340 0.285 0.000 0.210 17 L C 1.572 178.534 176.870 0.153 0.000 1.092 17 L CA 2.802 57.787 54.840 0.243 0.000 0.759 17 L CB -0.744 41.496 42.059 0.303 0.000 0.903 17 L HN -0.432 7.805 8.230 0.159 0.088 0.435 18 D N -0.289 120.121 120.400 0.017 0.000 2.117 18 D HA -0.288 4.342 4.640 -0.017 0.000 0.197 18 D C 2.058 178.280 176.300 -0.130 0.000 0.987 18 D CA 3.438 57.371 54.000 -0.111 0.000 0.829 18 D CB -0.086 40.547 40.800 -0.279 0.000 0.961 18 D HN -0.419 7.829 8.370 -0.006 0.118 0.460 19 F N -2.501 117.487 119.950 0.063 0.000 2.186 19 F HA -0.245 4.311 4.527 0.049 0.000 0.299 19 F C 2.108 177.931 175.800 0.038 0.000 1.090 19 F CA 3.046 61.081 58.000 0.059 0.000 1.307 19 F CB -0.093 38.960 39.000 0.089 0.000 1.019 19 F HN -0.738 7.385 8.300 -0.150 0.087 0.489 20 I N -1.893 118.798 120.570 0.202 0.000 2.233 20 I HA -0.480 3.827 4.170 0.228 0.000 0.243 20 I C 2.017 178.043 176.117 -0.151 0.000 1.093 20 I CA 2.587 63.950 61.300 0.105 0.000 1.380 20 I CB 0.026 38.066 38.000 0.067 0.000 1.067 20 I HN -0.453 7.779 8.210 0.217 0.108 0.413 21 G N -3.719 104.876 108.800 -0.340 0.000 2.422 21 G HA2 -0.152 3.207 3.960 -1.002 0.000 0.218 21 G HA3 -0.152 3.583 3.960 -0.376 0.000 0.218 21 G C -0.266 174.462 174.900 -0.287 0.000 1.140 21 G CA 0.425 45.200 45.100 -0.541 0.000 0.775 21 G HN 0.277 8.348 8.290 -0.172 0.115 0.545 22 G N 0.138 108.866 108.800 -0.121 0.000 2.741 22 G HA2 -0.329 3.645 3.960 0.024 0.000 0.222 22 G HA3 -0.329 3.578 3.960 -0.088 0.000 0.222 22 G C -0.428 174.446 174.900 -0.044 0.000 1.364 22 G CA 0.102 45.169 45.100 -0.054 0.000 0.866 22 G HN -0.095 8.032 8.290 -0.072 0.120 0.555 23 M N -0.729 118.858 119.600 -0.021 0.000 2.382 23 M HA 0.101 4.573 4.480 -0.013 0.000 0.247 23 M C 0.187 176.472 176.300 -0.025 0.000 1.104 23 M CA 0.166 55.458 55.300 -0.013 0.000 1.030 23 M CB 0.396 33.002 32.600 0.009 0.000 1.424 23 M HN 0.221 8.506 8.290 -0.009 0.000 0.486 24 N N -0.418 118.251 118.700 -0.051 0.000 2.664 24 N HA 0.196 4.908 4.740 -0.046 0.000 0.257 24 N C 0.272 175.715 175.510 -0.111 0.000 1.108 24 N CA 0.297 53.307 53.050 -0.065 0.000 0.822 24 N CB 0.644 39.092 38.487 -0.064 0.000 1.199 24 N HN -0.396 7.897 8.380 -0.061 0.050 0.529 25 T N 3.215 117.715 114.554 -0.090 0.000 3.088 25 T HA -0.102 4.232 4.350 -0.214 -0.113 0.259 25 T C 0.187 174.830 174.700 -0.095 0.000 1.122 25 T CA 0.815 62.846 62.100 -0.115 0.000 1.095 25 T CB 0.287 69.143 68.868 -0.020 0.000 0.930 25 T HN 0.160 8.370 8.240 -0.051 0.000 0.508 26 S N 2.531 118.184 115.700 -0.079 0.000 3.517 26 S HA -0.016 4.432 4.470 -0.037 0.000 0.284 26 S C -1.676 172.845 174.600 -0.132 0.000 1.260 26 S CA 0.052 58.211 58.200 -0.069 0.000 0.975 26 S CB -1.105 62.067 63.200 -0.045 0.000 1.540 26 S HN -0.511 7.704 8.310 -0.071 0.053 0.506 27 A N 6.216 128.936 122.820 -0.166 0.000 2.599 27 A HA 0.291 4.459 4.320 -0.253 0.000 0.294 27 A C -2.040 175.455 177.584 -0.149 0.000 1.055 27 A CA 0.005 51.853 52.037 -0.315 0.000 0.683 27 A CB 1.706 20.316 19.000 -0.650 0.000 1.278 27 A HN -0.202 7.852 8.150 -0.107 0.031 0.412 28 S N 0.711 116.363 115.700 -0.080 0.000 5.084 28 S HA 0.098 4.851 4.470 0.471 0.000 0.156 28 S C 0.628 175.410 174.600 0.303 0.000 1.073 28 S CA 0.344 58.689 58.200 0.242 0.000 1.336 28 S CB 1.301 64.579 63.200 0.130 0.000 1.919 28 S HN 0.203 8.365 8.310 -0.247 0.000 0.624 29 V N 3.689 123.690 119.914 0.145 0.000 2.300 29 V HA 0.062 4.293 4.120 0.185 0.000 0.241 29 V C -1.577 174.614 176.094 0.162 0.000 1.034 29 V CA 2.520 64.909 62.300 0.149 0.000 1.021 29 V CB -1.962 29.907 31.823 0.078 0.000 0.662 29 V HN 0.432 8.664 8.190 0.070 0.000 0.458 30 P HA 0.184 4.642 4.420 0.064 0.000 0.262 30 P C -1.428 175.820 177.300 -0.087 0.000 1.620 30 P CA -0.626 62.480 63.100 0.009 0.000 1.089 30 P CB -1.127 30.555 31.700 -0.030 0.000 1.601 31 H N 2.186 121.279 119.070 0.038 0.000 2.479 31 H HA 0.182 4.730 4.556 -0.013 0.000 0.335 31 H C -1.206 174.125 175.328 0.005 0.000 1.142 31 H CA -0.164 55.900 56.048 0.026 0.000 1.234 31 H CB 2.369 32.191 29.762 0.101 0.000 1.503 31 H HN -0.078 8.365 8.280 0.271 0.000 0.510 32 S N 2.866 118.609 115.700 0.072 0.000 2.650 32 S HA 0.089 4.550 4.470 -0.015 0.000 0.182 32 S C 0.868 175.422 174.600 -0.077 0.000 0.832 32 S CA 0.625 58.818 58.200 -0.011 0.000 0.860 32 S CB 0.412 63.594 63.200 -0.030 0.000 0.818 32 S HN 0.374 9.009 8.310 0.078 -0.278 0.600 33 M N -2.772 116.770 119.600 -0.096 0.000 2.514 33 M HA 0.255 4.621 4.480 -0.378 -0.113 0.258 33 M C 0.229 176.495 176.300 -0.056 0.000 1.159 33 M CA 1.279 56.449 55.300 -0.216 0.000 1.116 33 M CB 1.254 33.718 32.600 -0.226 0.000 1.333 33 M HN -0.363 7.906 8.290 -0.034 0.000 0.487 34 D N -2.495 117.934 120.400 0.048 0.000 2.363 34 D HA -0.260 4.442 4.640 0.104 0.000 0.226 34 D C 0.113 176.510 176.300 0.162 0.000 1.020 34 D CA 0.654 54.726 54.000 0.119 0.000 0.892 34 D CB -1.358 39.529 40.800 0.145 0.000 0.900 34 D HN 0.356 8.715 8.370 0.058 0.046 0.531 35 E N -0.822 119.434 120.200 0.094 0.000 2.030 35 E HA -0.137 4.366 4.350 0.256 0.000 0.189 35 E C 1.821 178.243 176.600 -0.297 0.000 0.974 35 E CA 2.699 59.114 56.400 0.026 0.000 0.807 35 E CB 0.489 30.223 29.700 0.057 0.000 0.771 35 E HN 0.053 8.372 8.360 0.057 0.075 0.451 36 S N -0.297 115.266 115.700 -0.228 0.000 2.425 36 S HA -0.041 4.185 4.470 -0.407 0.000 0.225 36 S C 1.996 176.476 174.600 -0.199 0.000 1.024 36 S CA 3.205 61.242 58.200 -0.272 0.000 0.951 36 S CB -0.481 62.601 63.200 -0.198 0.000 0.796 36 S HN -0.405 7.812 8.310 -0.155 0.000 0.498 37 T N 4.809 119.313 114.554 -0.084 0.000 2.821 37 T HA -0.350 4.021 4.350 0.036 0.000 0.267 37 T C 1.223 175.913 174.700 -0.016 0.000 1.046 37 T CA 5.156 67.264 62.100 0.013 0.000 1.139 37 T CB -0.439 68.495 68.868 0.110 0.000 0.871 37 T HN 0.242 8.436 8.240 -0.075 0.000 0.454 38 A N 1.202 124.018 122.820 -0.008 0.000 1.902 38 A HA -0.424 3.965 4.320 0.115 0.000 0.217 38 A C 1.629 179.178 177.584 -0.058 0.000 1.181 38 A CA 3.248 55.322 52.037 0.061 0.000 0.623 38 A CB -0.853 18.297 19.000 0.251 0.000 0.818 38 A HN 0.320 8.466 8.150 -0.007 0.000 0.443 39 K N -1.381 118.845 120.400 -0.290 0.000 2.063 39 K HA -0.394 3.755 4.320 -0.286 0.000 0.208 39 K C 2.524 178.951 176.600 -0.288 0.000 1.048 39 K CA 3.411 59.481 56.287 -0.362 0.000 0.928 39 K CB -0.233 31.931 32.500 -0.560 0.000 0.713 39 K HN -0.536 7.410 8.250 -0.392 0.069 0.442 40 G N -0.930 107.649 108.800 -0.369 0.000 2.459 40 G HA2 -0.271 3.297 3.960 -0.654 0.000 0.217 40 G HA3 -0.271 3.122 3.960 -0.945 0.000 0.217 40 G C 1.386 175.864 174.900 -0.704 0.000 1.183 40 G CA 2.001 46.675 45.100 -0.710 0.000 0.776 40 G HN 0.102 8.023 8.290 -0.311 0.181 0.552 41 I N 2.240 122.629 120.570 -0.301 0.000 2.226 41 I HA -0.503 3.763 4.170 0.160 0.000 0.245 41 I C 1.510 177.681 176.117 0.089 0.000 1.100 41 I CA 3.428 64.747 61.300 0.032 0.000 1.374 41 I CB -0.013 38.054 38.000 0.112 0.000 1.057 41 I HN -0.185 7.904 8.210 -0.202 0.000 0.413 42 L N 0.268 121.516 121.223 0.040 0.000 2.046 42 L HA -0.406 4.006 4.340 0.119 0.000 0.208 42 L C 1.514 178.424 176.870 0.065 0.000 1.077 42 L CA 3.643 58.530 54.840 0.078 0.000 0.747 42 L CB -0.335 41.776 42.059 0.087 0.000 0.896 42 L HN 0.334 8.454 8.230 -0.005 0.106 0.432 43 K N -2.206 118.194 120.400 0.001 0.000 2.288 43 K HA -0.278 4.106 4.320 0.106 0.000 0.201 43 K C 2.467 179.130 176.600 0.106 0.000 1.048 43 K CA 2.968 59.283 56.287 0.047 0.000 0.956 43 K CB -0.257 32.220 32.500 -0.037 0.000 0.746 43 K HN 0.313 8.407 8.250 -0.079 0.109 0.461 44 Y N 1.701 121.972 120.300 -0.048 0.000 2.200 44 Y HA -0.369 4.191 4.550 0.015 0.000 0.290 44 Y C 1.410 177.345 175.900 0.057 0.000 1.137 44 Y CA 3.134 61.246 58.100 0.019 0.000 1.163 44 Y CB -0.197 38.321 38.460 0.095 0.000 0.988 44 Y HN -0.462 7.742 8.280 0.101 0.136 0.518 45 L N -2.222 118.996 121.223 -0.007 0.000 2.046 45 L HA -0.554 3.665 4.340 -0.201 0.000 0.208 45 L C 1.875 178.722 176.870 -0.038 0.000 1.077 45 L CA 3.456 58.256 54.840 -0.067 0.000 0.747 45 L CB -0.719 41.373 42.059 0.055 0.000 0.896 45 L HN -0.373 7.940 8.230 0.139 0.000 0.432 46 H N -0.013 119.022 119.070 -0.059 0.000 2.352 46 H HA -0.474 4.092 4.556 -0.035 -0.031 0.299 46 H C 1.753 177.041 175.328 -0.067 0.000 1.097 46 H CA 4.003 60.024 56.048 -0.045 0.000 1.311 46 H CB 0.365 30.113 29.762 -0.023 0.000 1.377 46 H HN -0.321 8.054 8.280 0.157 0.000 0.504 47 D N -1.342 118.949 120.400 -0.182 0.000 2.144 47 D HA -0.256 4.199 4.640 -0.308 0.000 0.200 47 D C 1.891 178.050 176.300 -0.235 0.000 0.978 47 D CA 2.300 56.163 54.000 -0.228 0.000 0.833 47 D CB 0.024 40.771 40.800 -0.088 0.000 0.961 47 D HN -0.324 7.816 8.370 -0.050 0.201 0.470 48 L N -3.459 117.594 121.223 -0.284 0.000 2.456 48 L HA -0.173 4.039 4.340 -0.213 0.000 0.224 48 L C 0.979 177.759 176.870 -0.151 0.000 1.148 48 L CA 0.808 55.503 54.840 -0.242 0.000 0.825 48 L CB 0.343 42.216 42.059 -0.310 0.000 0.937 48 L HN -0.358 7.586 8.230 -0.338 0.083 0.450 49 G N -3.305 105.403 108.800 -0.154 0.000 2.148 49 G HA2 -0.290 3.586 3.960 -0.140 0.000 0.203 49 G HA3 -0.290 3.619 3.960 -0.084 0.000 0.203 49 G C -0.650 174.222 174.900 -0.046 0.000 0.993 49 G CA -0.263 44.773 45.100 -0.106 0.000 0.661 49 G HN -0.479 7.493 8.290 -0.193 0.202 0.518 50 V N 2.145 122.041 119.914 -0.029 0.000 2.266 50 V HA 0.303 4.436 4.120 0.022 0.000 0.271 50 V C -2.085 174.055 176.094 0.077 0.000 1.032 50 V CA -2.982 59.330 62.300 0.019 0.000 0.806 50 V CB 1.199 33.026 31.823 0.007 0.000 1.052 50 V HN -0.219 7.933 8.190 -0.062 0.000 0.449 51 P HA 0.155 4.679 4.420 0.173 0.000 0.291 51 P C -1.053 176.287 177.300 0.067 0.000 1.340 51 P CA -1.206 61.978 63.100 0.140 0.000 0.799 51 P CB 0.324 32.132 31.700 0.180 0.000 0.917 52 V N 0.469 120.417 119.914 0.056 0.000 2.715 52 V HA 0.008 4.153 4.120 0.043 0.000 0.299 52 V C -0.706 175.402 176.094 0.023 0.000 1.054 52 V CA -0.566 61.760 62.300 0.044 0.000 1.077 52 V CB 0.623 32.481 31.823 0.059 0.000 0.972 52 V HN -0.050 8.178 8.190 0.063 0.000 0.484 53 S N 4.413 120.123 115.700 0.016 0.000 2.537 53 S HA 0.325 4.794 4.470 -0.002 0.000 0.275 53 S C -0.456 174.139 174.600 -0.008 0.000 1.272 53 S CA -1.697 56.503 58.200 0.001 0.000 1.050 53 S CB 0.080 63.279 63.200 -0.002 0.000 0.961 53 S HN 0.015 8.337 8.310 0.020 0.000 0.496 54 P HA -0.170 4.222 4.420 -0.047 0.000 0.219 54 P C 1.093 178.365 177.300 -0.046 0.000 1.146 54 P CA 2.310 65.385 63.100 -0.042 0.000 0.808 54 P CB 0.169 31.838 31.700 -0.053 0.000 0.779 55 E N -2.329 117.848 120.200 -0.038 0.000 2.077 55 E HA -0.251 4.068 4.350 -0.051 0.000 0.193 55 E C 2.252 178.822 176.600 -0.050 0.000 0.989 55 E CA 3.324 59.698 56.400 -0.043 0.000 0.800 55 E CB -0.940 28.739 29.700 -0.034 0.000 0.746 55 E HN 0.601 8.907 8.360 -0.030 0.036 0.452 56 V N -3.157 116.736 119.914 -0.035 0.000 2.759 56 V HA -0.324 3.765 4.120 -0.051 0.000 0.256 56 V C 1.175 177.240 176.094 -0.049 0.000 1.080 56 V CA 3.854 66.132 62.300 -0.036 0.000 1.101 56 V CB -0.746 31.073 31.823 -0.006 0.000 0.698 56 V HN -0.608 7.569 8.190 -0.022 0.000 0.477 57 V N 1.625 121.523 119.914 -0.027 0.000 2.283 57 V HA -0.397 3.770 4.120 0.078 0.000 0.243 57 V C 2.091 178.122 176.094 -0.105 0.000 1.039 57 V CA 3.843 66.145 62.300 0.004 0.000 1.016 57 V CB -0.152 31.682 31.823 0.019 0.000 0.650 57 V HN -0.971 7.076 8.190 -0.023 0.130 0.449 58 V N 0.083 119.935 119.914 -0.103 0.000 2.295 58 V HA -0.511 3.541 4.120 -0.114 0.000 0.246 58 V C 1.925 177.908 176.094 -0.185 0.000 1.049 58 V CA 3.763 65.988 62.300 -0.126 0.000 1.024 58 V CB -1.363 30.405 31.823 -0.091 0.000 0.648 58 V HN -0.409 7.733 8.190 -0.080 0.000 0.447 59 A N -0.198 122.526 122.820 -0.159 0.000 1.865 59 A HA -0.225 4.163 4.320 -0.141 -0.152 0.217 59 A C 1.999 179.433 177.584 -0.251 0.000 1.191 59 A CA 3.001 54.940 52.037 -0.163 0.000 0.623 59 A CB -0.566 18.367 19.000 -0.111 0.000 0.826 59 A HN 0.576 8.653 8.150 -0.123 0.000 0.444 60 R N -1.187 119.122 120.500 -0.319 0.000 2.148 60 R HA -0.215 3.933 4.340 -0.320 0.000 0.223 60 R C 2.006 177.748 176.300 -0.931 0.000 1.088 60 R CA 1.599 57.425 56.100 -0.456 0.000 0.985 60 R CB -0.445 29.660 30.300 -0.325 0.000 0.880 60 R HN -0.202 7.807 8.270 -0.255 0.107 0.451 61 G N -0.641 107.492 108.800 -1.112 0.000 2.418 61 G HA2 -0.281 1.952 3.960 -2.879 0.000 0.217 61 G HA3 -0.281 3.252 3.960 -0.711 0.000 0.217 61 G C 1.376 175.888 174.900 -0.646 0.000 1.158 61 G CA 2.016 46.325 45.100 -1.318 0.000 0.771 61 G HN 0.309 7.949 8.290 -0.752 0.199 0.545 62 E N 1.018 120.992 120.200 -0.377 0.000 2.106 62 E HA -0.343 3.916 4.350 -0.152 0.000 0.192 62 E C 2.513 178.990 176.600 -0.205 0.000 0.984 62 E CA 2.464 58.736 56.400 -0.212 0.000 0.806 62 E CB -0.109 29.503 29.700 -0.146 0.000 0.750 62 E HN -0.117 8.027 8.360 -0.359 0.000 0.458 63 Q N -1.289 118.356 119.800 -0.259 0.000 2.016 63 Q HA -0.212 4.052 4.340 -0.126 0.000 0.200 63 Q C 2.208 178.109 176.000 -0.164 0.000 0.978 63 Q CA 2.402 58.095 55.803 -0.184 0.000 0.833 63 Q CB 0.302 28.935 28.738 -0.175 0.000 0.895 63 Q HN -0.612 7.357 8.270 -0.328 0.104 0.427 64 E N -4.646 115.394 120.200 -0.267 0.000 2.435 64 E HA 0.017 4.356 4.350 -0.018 0.000 0.195 64 E C 0.605 177.208 176.600 0.005 0.000 1.029 64 E CA -0.195 56.145 56.400 -0.099 0.000 0.865 64 E CB 0.530 30.247 29.700 0.029 0.000 0.833 64 E HN -0.130 7.945 8.360 -0.476 0.000 0.510 65 G N -0.626 108.119 108.800 -0.092 0.000 2.452 65 G HA2 -0.274 3.691 3.960 0.008 0.000 0.275 65 G HA3 -0.274 3.732 3.960 0.077 0.000 0.275 65 G C -0.185 174.874 174.900 0.265 0.000 1.131 65 G CA 0.235 45.369 45.100 0.056 0.000 1.031 65 G HN -0.461 7.631 8.290 -0.263 0.040 0.511 66 W N 0.421 121.763 121.300 0.069 0.000 2.116 66 W HA 0.032 4.751 4.660 0.098 0.000 0.374 66 W C -0.770 175.813 176.519 0.106 0.000 1.445 66 W CA -2.889 54.525 57.345 0.115 0.000 1.582 66 W CB 1.039 30.620 29.460 0.202 0.000 1.263 66 W HN 0.223 8.300 8.180 0.017 0.113 0.683 67 N N -0.014 118.928 118.700 0.403 0.000 2.434 67 N HA 0.314 5.170 4.740 0.194 0.000 0.272 67 N C -0.777 174.893 175.510 0.267 0.000 1.040 67 N CA -1.052 52.156 53.050 0.262 0.000 0.956 67 N CB 1.049 39.658 38.487 0.203 0.000 1.108 67 N HN 0.223 8.872 8.380 0.448 0.000 0.481 68 P HA -0.288 4.185 4.420 0.088 0.000 0.216 68 P C 1.305 178.653 177.300 0.079 0.000 1.154 68 P CA 2.838 65.998 63.100 0.100 0.000 0.865 68 P CB 0.189 31.924 31.700 0.058 0.000 0.789 69 E N -3.234 117.028 120.200 0.103 0.000 2.110 69 E HA -0.270 4.096 4.350 0.027 0.000 0.193 69 E C 2.377 179.022 176.600 0.075 0.000 0.988 69 E CA 3.017 59.464 56.400 0.079 0.000 0.804 69 E CB -0.535 29.229 29.700 0.107 0.000 0.745 69 E HN 0.501 8.920 8.360 0.120 0.013 0.458 70 F N 0.997 120.950 119.950 0.004 0.000 2.128 70 F HA -0.142 4.255 4.527 -0.217 0.000 0.295 70 F C 1.306 177.000 175.800 -0.176 0.000 1.100 70 F CA 2.830 60.765 58.000 -0.109 0.000 1.260 70 F CB 0.055 39.048 39.000 -0.011 0.000 1.009 70 F HN -0.389 8.011 8.300 0.330 0.098 0.476 71 T N 2.723 117.194 114.554 -0.138 0.000 2.720 71 T HA -0.502 3.672 4.350 -0.293 0.000 0.268 71 T C 1.724 176.240 174.700 -0.306 0.000 1.037 71 T CA 5.421 67.414 62.100 -0.178 0.000 1.144 71 T CB -0.522 68.407 68.868 0.102 0.000 0.864 71 T HN -0.000 8.343 8.240 0.172 0.000 0.444 72 K N 0.880 121.141 120.400 -0.232 0.000 2.097 72 K HA -0.254 3.947 4.320 -0.199 0.000 0.205 72 K C 2.104 178.474 176.600 -0.384 0.000 1.050 72 K CA 2.267 58.415 56.287 -0.232 0.000 0.938 72 K CB -0.368 32.053 32.500 -0.131 0.000 0.718 72 K HN 0.178 8.332 8.250 -0.142 0.010 0.442 73 K N -0.330 119.755 120.400 -0.525 0.000 2.026 73 K HA -0.295 3.699 4.320 -0.543 0.000 0.208 73 K C 2.498 178.151 176.600 -1.579 0.000 1.048 73 K CA 3.382 59.181 56.287 -0.814 0.000 0.929 73 K CB 0.032 32.123 32.500 -0.682 0.000 0.713 73 K HN -0.641 7.271 8.250 -0.434 0.077 0.439 74 V N -0.323 118.628 119.914 -1.605 0.000 2.407 74 V HA -0.572 2.344 4.120 -2.005 0.000 0.248 74 V C 1.487 177.202 176.094 -0.632 0.000 1.055 74 V CA 4.341 65.820 62.300 -1.368 0.000 1.049 74 V CB -0.286 30.974 31.823 -0.937 0.000 0.662 74 V HN 0.014 7.391 8.190 -1.355 0.000 0.455 75 A N -0.955 121.580 122.820 -0.475 0.000 1.933 75 A HA -0.260 3.960 4.320 -0.168 0.000 0.218 75 A C 2.147 179.608 177.584 -0.205 0.000 1.175 75 A CA 3.452 55.340 52.037 -0.249 0.000 0.628 75 A CB -1.047 17.837 19.000 -0.193 0.000 0.814 75 A HN 0.398 8.154 8.150 -0.529 0.077 0.444 76 G N -2.093 106.529 108.800 -0.297 0.000 2.422 76 G HA2 -0.207 3.701 3.960 -0.087 0.000 0.218 76 G HA3 -0.207 3.658 3.960 -0.159 0.000 0.218 76 G C 1.540 176.452 174.900 0.021 0.000 1.140 76 G CA 1.475 46.487 45.100 -0.146 0.000 0.775 76 G HN -0.181 7.721 8.290 -0.457 0.114 0.545 77 W N 2.188 123.432 121.300 -0.093 0.000 2.407 77 W HA -0.267 4.338 4.660 -0.090 0.000 0.305 77 W C 1.609 178.068 176.519 -0.099 0.000 1.196 77 W CA -0.036 57.252 57.345 -0.096 0.000 1.311 77 W CB -1.341 28.057 29.460 -0.104 0.000 1.135 77 W HN -0.337 7.471 8.180 -0.430 0.114 0.514 78 A N -1.510 121.377 122.820 0.112 0.000 1.940 78 A HA -0.391 3.951 4.320 0.037 0.000 0.219 78 A C 1.885 179.465 177.584 -0.007 0.000 1.176 78 A CA 3.278 55.335 52.037 0.032 0.000 0.631 78 A CB -1.086 17.917 19.000 0.005 0.000 0.814 78 A HN 0.607 8.689 8.150 0.066 0.108 0.446 79 E N -1.230 118.962 120.200 -0.013 0.000 2.048 79 E HA -0.492 3.843 4.350 -0.025 0.000 0.202 79 E C 2.405 178.991 176.600 -0.024 0.000 1.021 79 E CA 3.598 59.986 56.400 -0.020 0.000 0.825 79 E CB -0.242 29.445 29.700 -0.021 0.000 0.756 79 E HN 0.256 8.488 8.360 -0.021 0.116 0.454 80 K N -1.226 119.167 120.400 -0.011 0.000 2.097 80 K HA -0.213 4.089 4.320 -0.031 0.000 0.205 80 K C 2.646 179.178 176.600 -0.113 0.000 1.050 80 K CA 2.946 59.212 56.287 -0.035 0.000 0.938 80 K CB 0.107 32.604 32.500 -0.006 0.000 0.718 80 K HN -0.690 7.573 8.250 0.022 0.000 0.442 81 V N 0.637 120.463 119.914 -0.148 0.000 2.287 81 V HA -0.506 3.281 4.120 -0.556 0.000 0.248 81 V C 1.839 177.710 176.094 -0.372 0.000 1.053 81 V CA 4.056 66.138 62.300 -0.363 0.000 1.027 81 V CB 0.046 31.732 31.823 -0.228 0.000 0.646 81 V HN 0.325 8.368 8.190 -0.066 0.107 0.447 82 A N -2.484 120.252 122.820 -0.140 0.000 1.968 82 A HA -0.178 4.135 4.320 -0.012 0.000 0.217 82 A C 1.426 178.995 177.584 -0.025 0.000 1.169 82 A CA 2.234 54.242 52.037 -0.048 0.000 0.638 82 A CB -0.102 18.888 19.000 -0.016 0.000 0.812 82 A HN 0.207 8.187 8.150 -0.097 0.112 0.446 83 S N -2.166 113.508 115.700 -0.043 0.000 2.481 83 S HA -0.104 4.365 4.470 -0.002 0.000 0.231 83 S C 0.870 175.469 174.600 -0.002 0.000 0.996 83 S CA 1.833 60.023 58.200 -0.016 0.000 0.942 83 S CB 0.617 63.806 63.200 -0.019 0.000 0.768 83 S HN -0.355 7.811 8.310 -0.063 0.106 0.520 84 G N -1.645 107.143 108.800 -0.021 0.000 2.131 84 G HA2 -0.382 3.666 3.960 0.147 0.000 0.223 84 G HA3 -0.382 3.626 3.960 0.080 0.000 0.223 84 G C -0.643 174.272 174.900 0.024 0.000 0.990 84 G CA -0.044 45.088 45.100 0.054 0.000 0.671 84 G HN -0.434 7.638 8.290 -0.100 0.159 0.521 85 N N 0.373 119.053 118.700 -0.034 0.000 2.495 85 N HA 0.316 5.057 4.740 0.001 0.000 0.294 85 N C -1.423 174.066 175.510 -0.035 0.000 1.276 85 N CA -0.353 52.684 53.050 -0.022 0.000 0.973 85 N CB 1.211 39.684 38.487 -0.023 0.000 1.143 85 N HN 0.149 8.451 8.380 -0.072 0.035 0.589 86 R N -2.081 118.404 120.500 -0.025 0.000 2.795 86 R HA 0.575 4.889 4.340 -0.045 0.000 0.275 86 R C -1.176 175.097 176.300 -0.045 0.000 0.981 86 R CA -0.979 55.102 56.100 -0.032 0.000 0.917 86 R CB 1.692 31.986 30.300 -0.010 0.000 1.202 86 R HN -0.079 8.181 8.270 -0.017 0.000 0.469 87 I N -2.257 118.269 120.570 -0.073 0.000 2.892 87 I HA 0.402 4.532 4.170 -0.066 0.000 0.306 87 I C -1.904 174.147 176.117 -0.111 0.000 1.078 87 I CA -1.499 59.744 61.300 -0.096 0.000 1.032 87 I CB 2.513 40.423 38.000 -0.150 0.000 1.229 87 I HN 0.066 8.228 8.210 -0.079 0.000 0.435 88 L N 3.319 124.476 121.223 -0.109 0.000 2.312 88 L HA 0.416 4.705 4.340 -0.084 0.000 0.281 88 L C -1.539 175.244 176.870 -0.144 0.000 1.070 88 L CA -0.679 54.102 54.840 -0.100 0.000 0.805 88 L CB 1.240 43.259 42.059 -0.067 0.000 1.174 88 L HN 0.084 8.253 8.230 -0.100 0.000 0.434 89 I N 4.995 125.489 120.570 -0.127 0.000 2.359 89 I HA 0.019 4.070 4.170 -0.197 0.000 0.294 89 I C -0.707 175.352 176.117 -0.097 0.000 0.987 89 I CA -0.824 60.391 61.300 -0.142 0.000 1.225 89 I CB 1.523 39.445 38.000 -0.130 0.000 1.366 89 I HN 0.332 8.483 8.210 -0.098 0.000 0.466 90 K N 7.103 127.438 120.400 -0.109 0.000 2.243 90 K HA -0.089 4.195 4.320 -0.060 0.000 0.201 90 K C -1.302 175.261 176.600 -0.061 0.000 1.051 90 K CA 0.873 57.112 56.287 -0.079 0.000 0.970 90 K CB 0.479 32.927 32.500 -0.087 0.000 0.755 90 K HN 0.349 8.512 8.250 -0.144 0.000 0.465 91 N N -4.934 113.727 118.700 -0.065 0.000 2.653 91 N HA 0.373 5.138 4.740 0.041 0.000 0.261 91 N C -1.871 173.694 175.510 0.092 0.000 1.216 91 N CA -2.633 50.419 53.050 0.005 0.000 0.784 91 N CB 0.727 39.142 38.487 -0.121 0.000 1.327 91 N HN -0.642 7.654 8.380 -0.089 0.031 0.539 92 P HA -0.019 4.446 4.420 0.074 0.000 0.229 92 P C 0.886 178.282 177.300 0.159 0.000 1.160 92 P CA 0.977 64.136 63.100 0.098 0.000 0.777 92 P CB 0.255 31.988 31.700 0.056 0.000 0.814 93 E N -2.659 117.651 120.200 0.183 0.000 2.274 93 E HA -0.208 4.180 4.350 0.062 0.000 0.194 93 E C 0.423 177.070 176.600 0.079 0.000 0.996 93 E CA 1.654 58.117 56.400 0.104 0.000 0.840 93 E CB -0.710 29.017 29.700 0.044 0.000 0.772 93 E HN 0.365 8.800 8.360 0.212 0.052 0.491 94 Y N -4.400 115.927 120.300 0.044 0.000 2.546 94 Y HA -0.142 4.420 4.550 0.020 0.000 0.287 94 Y C 0.263 176.217 175.900 0.089 0.000 1.158 94 Y CA 0.446 58.572 58.100 0.044 0.000 1.307 94 Y CB 0.122 38.604 38.460 0.036 0.000 1.036 94 Y HN -0.962 7.572 8.280 0.500 0.046 0.532 95 F N 2.269 122.252 119.950 0.056 0.000 2.619 95 F HA 0.008 4.513 4.527 -0.037 0.000 0.350 95 F C -1.038 174.724 175.800 -0.062 0.000 1.259 95 F CA -1.256 56.729 58.000 -0.026 0.000 1.204 95 F CB -1.260 37.714 39.000 -0.043 0.000 1.556 95 F HN -0.902 7.543 8.300 0.327 0.051 0.650 96 S N 5.752 121.288 115.700 -0.273 0.000 2.580 96 S HA 0.092 4.409 4.470 -0.254 0.000 0.274 96 S C 1.189 175.490 174.600 -0.499 0.000 1.329 96 S CA 0.468 58.485 58.200 -0.306 0.000 1.036 96 S CB 1.788 64.897 63.200 -0.152 0.000 0.919 96 S HN -0.527 7.686 8.310 -0.119 0.027 0.515 97 T N 5.817 120.163 114.554 -0.348 0.000 2.821 97 T HA -0.247 3.797 4.350 -0.510 0.000 0.267 97 T C 1.474 176.036 174.700 -0.231 0.000 1.046 97 T CA 5.110 67.008 62.100 -0.337 0.000 1.139 97 T CB -0.063 68.692 68.868 -0.187 0.000 0.871 97 T HN 0.572 8.670 8.240 -0.237 0.000 0.454 98 Y N 1.849 122.006 120.300 -0.239 0.000 2.128 98 Y HA -0.376 4.100 4.550 -0.123 0.000 0.284 98 Y C 1.737 177.537 175.900 -0.166 0.000 1.154 98 Y CA 3.356 61.363 58.100 -0.156 0.000 1.149 98 Y CB -0.281 38.118 38.460 -0.101 0.000 0.976 98 Y HN -0.091 8.175 8.280 0.007 0.018 0.505 99 M N -2.697 116.750 119.600 -0.256 0.000 2.117 99 M HA -0.513 3.733 4.480 -0.389 0.000 0.262 99 M C 2.079 178.143 176.300 -0.393 0.000 1.065 99 M CA 3.879 58.928 55.300 -0.419 0.000 1.114 99 M CB -0.433 31.845 32.600 -0.537 0.000 1.361 99 M HN -0.510 7.684 8.290 -0.160 0.000 0.408 100 Q N 0.013 119.536 119.800 -0.461 0.000 2.016 100 Q HA -0.352 3.761 4.340 -0.378 0.000 0.200 100 Q C 2.351 178.184 176.000 -0.278 0.000 0.978 100 Q CA 3.563 59.081 55.803 -0.474 0.000 0.833 100 Q CB -0.055 28.227 28.738 -0.759 0.000 0.895 100 Q HN -0.604 7.247 8.270 -0.547 0.090 0.427 101 E N -1.818 118.231 120.200 -0.252 0.000 2.268 101 E HA -0.299 4.003 4.350 -0.079 0.000 0.195 101 E C 2.583 179.107 176.600 -0.127 0.000 0.995 101 E CA 2.274 58.590 56.400 -0.139 0.000 0.836 101 E CB -0.949 28.685 29.700 -0.111 0.000 0.763 101 E HN 0.261 8.444 8.360 -0.296 0.000 0.491 102 Q N 0.569 120.235 119.800 -0.223 0.000 1.993 102 Q HA -0.235 3.987 4.340 -0.197 0.000 0.202 102 Q C 2.254 178.248 176.000 -0.010 0.000 0.984 102 Q CA 3.153 58.847 55.803 -0.181 0.000 0.837 102 Q CB -0.226 28.361 28.738 -0.252 0.000 0.902 102 Q HN -0.180 7.790 8.270 -0.308 0.115 0.423 103 L N -1.095 120.163 121.223 0.059 0.000 2.046 103 L HA -0.432 3.999 4.340 0.151 0.000 0.208 103 L C 2.006 178.965 176.870 0.147 0.000 1.077 103 L CA 2.849 57.780 54.840 0.151 0.000 0.747 103 L CB -0.366 41.835 42.059 0.236 0.000 0.896 103 L HN -0.473 7.763 8.230 0.010 0.000 0.432 104 K N -0.897 119.601 120.400 0.163 0.000 2.063 104 K HA -0.487 3.963 4.320 0.217 0.000 0.208 104 K C 1.938 178.596 176.600 0.096 0.000 1.048 104 K CA 3.814 60.204 56.287 0.172 0.000 0.928 104 K CB -0.316 32.285 32.500 0.169 0.000 0.713 104 K HN 0.266 8.592 8.250 0.127 0.000 0.442 105 E N -0.474 119.759 120.200 0.055 0.000 2.106 105 E HA -0.264 4.114 4.350 0.046 0.000 0.192 105 E C 2.400 179.033 176.600 0.055 0.000 0.984 105 E CA 2.942 59.367 56.400 0.042 0.000 0.806 105 E CB -0.149 29.559 29.700 0.014 0.000 0.750 105 E HN -0.276 7.900 8.360 0.034 0.205 0.458 106 L N -0.591 120.666 121.223 0.056 0.000 2.093 106 L HA -0.262 4.111 4.340 0.056 0.000 0.208 106 L C 2.582 179.498 176.870 0.078 0.000 1.085 106 L CA 3.324 58.199 54.840 0.058 0.000 0.755 106 L CB -0.237 41.849 42.059 0.044 0.000 0.904 106 L HN -0.359 7.903 8.230 0.054 0.000 0.435 107 V N -1.669 118.296 119.914 0.085 0.000 2.548 107 V HA -0.367 3.823 4.120 0.117 0.000 0.249 107 V C 1.899 178.071 176.094 0.130 0.000 1.055 107 V CA 3.382 65.747 62.300 0.109 0.000 1.065 107 V CB -0.342 31.533 31.823 0.086 0.000 0.681 107 V HN -0.189 8.052 8.190 0.086 0.000 0.462 108 L N 0.800 122.081 121.223 0.095 0.000 2.017 108 L HA -0.245 4.135 4.340 0.067 0.000 0.208 108 L C 1.614 178.529 176.870 0.075 0.000 1.073 108 L CA 2.767 57.651 54.840 0.075 0.000 0.745 108 L CB 0.354 42.449 42.059 0.059 0.000 0.894 108 L HN -0.097 7.999 8.230 0.088 0.186 0.432 109 E N -3.484 116.766 120.200 0.083 0.000 2.482 109 E HA -0.191 4.191 4.350 0.052 0.000 0.196 109 E C 0.270 176.935 176.600 0.107 0.000 1.047 109 E CA 0.637 57.081 56.400 0.074 0.000 0.869 109 E CB 0.390 30.128 29.700 0.064 0.000 0.836 109 E HN -0.377 8.032 8.360 0.083 0.000 0.520 110 H N 0.000 119.082 119.070 0.021 0.000 2.539 110 H HA 0.000 4.566 4.556 0.017 0.000 0.296 110 H CA 0.000 56.059 56.048 0.018 0.000 1.023 110 H CB 0.000 29.775 29.762 0.021 0.000 1.292 110 H HN 0.000 8.229 8.280 0.205 0.174 0.496