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 1fi6_1_A DATA FIRST_RESID 6 DATA SEQUENCE WKITDEQRQY YVNQFKTIQP DLNGFIPGSA AKEFFTKSKL PILELSHIWE DATA SEQUENCE LSDFDKDGAL TLDEFCAAFH LVVARKNGYD LPEKLPESLM PK 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 6 W HA 0.000 4.667 4.660 0.011 0.000 0.303 6 W C 0.000 176.501 176.519 -0.029 0.000 1.175 6 W CA 0.000 57.340 57.345 -0.008 0.000 1.226 6 W CB 0.000 29.452 29.460 -0.014 0.000 1.126 7 K N 3.642 123.538 120.400 -0.840 0.000 2.639 7 K HA 0.278 4.296 4.320 -0.504 0.000 0.279 7 K C -2.096 173.999 176.600 -0.841 0.000 0.976 7 K CA -0.370 55.538 56.287 -0.631 0.000 0.861 7 K CB 2.680 35.017 32.500 -0.272 0.000 1.436 7 K HN -0.124 7.308 8.250 -1.364 0.000 0.400 8 I N 0.263 120.500 120.570 -0.554 0.000 2.686 8 I HA 0.173 4.059 4.170 -0.473 0.000 0.295 8 I C -1.020 175.008 176.117 -0.147 0.000 1.114 8 I CA -0.408 60.627 61.300 -0.442 0.000 1.038 8 I CB 3.660 41.361 38.000 -0.499 0.000 1.238 8 I HN 0.151 8.131 8.210 -0.383 0.000 0.420 9 T N 6.919 121.460 114.554 -0.021 0.000 2.771 9 T HA 0.226 4.530 4.350 -0.076 0.000 0.281 9 T C 0.062 174.712 174.700 -0.083 0.000 0.982 9 T CA -0.677 61.386 62.100 -0.062 0.000 0.978 9 T CB 1.647 70.474 68.868 -0.068 0.000 0.930 9 T HN 0.360 8.684 8.240 0.139 0.000 0.447 10 D N 6.435 126.784 120.400 -0.084 0.000 2.172 10 D HA -0.416 4.167 4.640 -0.095 0.000 0.196 10 D C 1.539 177.767 176.300 -0.119 0.000 0.999 10 D CA 3.228 57.173 54.000 -0.092 0.000 0.856 10 D CB 0.110 40.868 40.800 -0.069 0.000 0.934 10 D HN 0.686 9.012 8.370 -0.075 0.000 0.453 11 E N -2.418 117.712 120.200 -0.115 0.000 2.160 11 E HA -0.304 3.981 4.350 -0.108 0.000 0.195 11 E C 2.542 179.026 176.600 -0.192 0.000 0.991 11 E CA 2.680 59.003 56.400 -0.128 0.000 0.810 11 E CB -0.257 29.376 29.700 -0.112 0.000 0.742 11 E HN 0.327 8.606 8.360 -0.099 0.022 0.466 12 Q N -1.089 118.562 119.800 -0.249 0.000 2.062 12 Q HA -0.200 3.906 4.340 -0.389 0.000 0.196 12 Q C 2.100 177.659 176.000 -0.735 0.000 0.967 12 Q CA 2.557 58.097 55.803 -0.439 0.000 0.832 12 Q CB 0.208 28.696 28.738 -0.418 0.000 0.899 12 Q HN 0.112 8.120 8.270 -0.193 0.146 0.442 13 R N 0.097 120.284 120.500 -0.522 0.000 2.133 13 R HA -0.526 3.412 4.340 -0.669 0.000 0.247 13 R C 2.402 178.447 176.300 -0.425 0.000 1.151 13 R CA 3.844 59.650 56.100 -0.491 0.000 0.971 13 R CB -0.058 30.117 30.300 -0.208 0.000 0.866 13 R HN -0.302 7.777 8.270 -0.317 0.000 0.447 14 Q N -2.744 116.893 119.800 -0.272 0.000 2.079 14 Q HA -0.390 3.898 4.340 -0.088 0.000 0.200 14 Q C 1.727 177.662 176.000 -0.108 0.000 0.974 14 Q CA 3.000 58.721 55.803 -0.136 0.000 0.840 14 Q CB -0.604 28.086 28.738 -0.079 0.000 0.898 14 Q HN -0.435 7.672 8.270 -0.250 0.013 0.430 15 Y N 2.592 122.674 120.300 -0.363 0.000 2.069 15 Y HA -0.524 3.944 4.550 -0.136 0.000 0.278 15 Y C 1.787 177.630 175.900 -0.095 0.000 1.175 15 Y CA 2.709 60.642 58.100 -0.279 0.000 1.134 15 Y CB -0.462 37.739 38.460 -0.431 0.000 0.965 15 Y HN -0.393 7.650 8.280 -0.230 0.099 0.498 16 Y N -4.526 115.491 120.300 -0.472 0.000 2.114 16 Y HA -0.411 3.812 4.550 -0.545 0.000 0.284 16 Y C 2.542 178.553 175.900 0.185 0.000 1.143 16 Y CA 0.951 58.822 58.100 -0.382 0.000 1.135 16 Y CB -1.257 36.824 38.460 -0.631 0.000 0.980 16 Y HN -0.834 6.843 8.280 -1.003 0.000 0.499 17 V N 0.220 120.305 119.914 0.285 0.000 2.332 17 V HA -0.618 3.851 4.120 0.581 0.000 0.248 17 V C 2.513 178.757 176.094 0.249 0.000 1.055 17 V CA 4.417 66.923 62.300 0.343 0.000 1.038 17 V CB -0.581 31.349 31.823 0.179 0.000 0.651 17 V HN -0.586 7.646 8.190 0.071 0.000 0.450 18 N N -0.413 118.381 118.700 0.157 0.000 2.096 18 N HA -0.335 4.473 4.740 0.113 0.000 0.195 18 N C 1.518 177.124 175.510 0.161 0.000 1.017 18 N CA 3.171 56.303 53.050 0.136 0.000 0.870 18 N CB -0.221 38.344 38.487 0.130 0.000 1.024 18 N HN 0.380 8.716 8.380 0.108 0.109 0.434 19 Q N -2.451 117.478 119.800 0.215 0.000 2.274 19 Q HA -0.051 4.388 4.340 0.164 0.000 0.198 19 Q C 2.163 178.313 176.000 0.251 0.000 0.955 19 Q CA 2.101 58.042 55.803 0.229 0.000 0.859 19 Q CB 1.192 30.084 28.738 0.257 0.000 0.956 19 Q HN -0.636 7.763 8.270 0.232 0.010 0.516 20 F N 1.610 121.643 119.950 0.139 0.000 2.287 20 F HA -0.432 3.954 4.527 -0.235 0.000 0.301 20 F C 1.231 176.982 175.800 -0.082 0.000 1.069 20 F CA 3.600 61.542 58.000 -0.097 0.000 1.372 20 F CB -0.333 38.477 39.000 -0.317 0.000 1.056 20 F HN 0.672 9.289 8.300 0.683 0.093 0.523 21 K N 0.084 120.602 120.400 0.197 0.000 2.228 21 K HA -0.321 4.188 4.320 0.134 -0.109 0.205 21 K C 2.050 178.668 176.600 0.031 0.000 1.045 21 K CA 2.005 58.362 56.287 0.117 0.000 0.931 21 K CB -1.212 31.359 32.500 0.118 0.000 0.727 21 K HN 0.370 8.632 8.250 0.272 0.152 0.458 22 T N -1.344 113.209 114.554 -0.003 0.000 2.803 22 T HA -0.256 4.094 4.350 -0.001 0.000 0.269 22 T C 0.975 175.621 174.700 -0.090 0.000 1.052 22 T CA 2.704 64.785 62.100 -0.032 0.000 1.136 22 T CB 0.647 69.507 68.868 -0.013 0.000 0.864 22 T HN -0.180 7.908 8.240 0.022 0.165 0.467 23 I N -2.446 118.003 120.570 -0.200 0.000 3.443 23 I HA 0.070 4.157 4.170 -0.139 0.000 0.277 23 I C -0.741 175.296 176.117 -0.132 0.000 1.169 23 I CA 1.262 62.427 61.300 -0.226 0.000 1.419 23 I CB 1.871 39.590 38.000 -0.470 0.000 1.331 23 I HN -0.054 7.853 8.210 -0.257 0.149 0.458 24 Q N -0.126 119.598 119.800 -0.126 0.000 2.563 24 Q HA 0.430 4.774 4.340 0.006 0.000 0.232 24 Q C -1.054 175.006 176.000 0.101 0.000 1.106 24 Q CA -3.419 52.388 55.803 0.007 0.000 0.913 24 Q CB 0.548 29.302 28.738 0.027 0.000 1.175 24 Q HN 0.040 8.078 8.270 -0.213 0.104 0.540 25 P HA 0.050 4.527 4.420 0.095 0.000 0.215 25 P C -0.567 176.789 177.300 0.093 0.000 1.157 25 P CA 1.390 64.540 63.100 0.083 0.000 0.859 25 P CB 0.508 32.242 31.700 0.055 0.000 0.786 26 D N -5.590 114.852 120.400 0.071 0.000 2.752 26 D HA 0.037 4.720 4.640 0.071 0.000 0.313 26 D C -1.227 175.085 176.300 0.019 0.000 1.225 26 D CA -1.624 52.409 54.000 0.054 0.000 0.976 26 D CB 1.757 42.579 40.800 0.037 0.000 1.443 26 D HN -0.780 7.623 8.370 0.055 0.000 0.515 27 L N -0.696 120.526 121.223 -0.001 0.000 2.869 27 L HA -0.077 4.229 4.340 -0.058 0.000 0.259 27 L C -0.622 176.182 176.870 -0.109 0.000 1.162 27 L CA 1.627 56.438 54.840 -0.049 0.000 0.975 27 L CB -0.217 41.826 42.059 -0.026 0.000 1.217 27 L HN -0.014 8.223 8.230 0.012 0.000 0.418 28 N N -1.289 117.351 118.700 -0.099 0.000 2.433 28 N HA 0.149 4.819 4.740 -0.118 0.000 0.270 28 N C -0.988 174.462 175.510 -0.100 0.000 1.354 28 N CA -0.527 52.476 53.050 -0.078 0.000 0.889 28 N CB 1.674 40.185 38.487 0.040 0.000 1.285 28 N HN -0.362 7.805 8.380 -0.056 0.180 0.503 29 G N -1.511 107.083 108.800 -0.344 0.000 2.563 29 G HA2 0.391 4.433 3.960 0.136 0.000 0.302 29 G HA3 0.391 4.583 3.960 -0.052 -0.263 0.302 29 G C -2.712 171.883 174.900 -0.509 0.000 1.301 29 G CA -0.342 44.645 45.100 -0.188 0.000 0.965 29 G HN -0.731 7.254 8.290 -0.396 0.067 0.480 30 F N -0.777 119.204 119.950 0.052 0.000 2.562 30 F HA 0.456 5.211 4.527 0.075 -0.182 0.319 30 F C -0.507 175.331 175.800 0.064 0.000 1.154 30 F CA -3.042 54.997 58.000 0.066 0.000 0.931 30 F CB 2.532 41.572 39.000 0.066 0.000 1.198 30 F HN -0.116 8.482 8.300 0.496 0.000 0.444 31 I N 4.217 124.924 120.570 0.228 0.000 2.336 31 I HA 0.452 4.695 4.170 0.123 0.000 0.292 31 I C -1.749 174.542 176.117 0.290 0.000 0.991 31 I CA -3.403 58.006 61.300 0.182 0.000 1.227 31 I CB 2.394 40.462 38.000 0.113 0.000 1.366 31 I HN 0.986 9.184 8.210 0.201 0.133 0.466 32 P HA 0.206 4.902 4.420 0.204 -0.154 0.271 32 P C 1.368 178.730 177.300 0.103 0.000 1.216 32 P CA -0.413 62.783 63.100 0.160 0.000 0.776 32 P CB 0.449 32.185 31.700 0.061 0.000 0.881 33 G N 2.067 110.753 108.800 -0.190 0.000 2.550 33 G HA2 -0.526 2.787 3.960 -1.078 0.000 0.222 33 G HA3 -0.526 2.717 3.960 -1.195 0.000 0.222 33 G C 1.266 176.002 174.900 -0.274 0.000 1.113 33 G CA 2.450 47.093 45.100 -0.762 0.000 0.748 33 G HN 0.390 8.586 8.290 -0.156 0.000 0.585 34 S N 1.083 116.696 115.700 -0.144 0.000 2.356 34 S HA -0.353 4.068 4.470 -0.082 0.000 0.223 34 S C 1.676 176.293 174.600 0.029 0.000 1.032 34 S CA 3.067 61.232 58.200 -0.059 0.000 1.005 34 S CB -0.732 62.443 63.200 -0.041 0.000 0.867 34 S HN -0.032 8.165 8.310 -0.138 0.031 0.449 35 A N 0.771 123.628 122.820 0.062 0.000 1.877 35 A HA -0.303 4.084 4.320 0.113 0.000 0.216 35 A C 1.405 179.120 177.584 0.218 0.000 1.186 35 A CA 2.947 55.046 52.037 0.104 0.000 0.620 35 A CB -0.954 18.057 19.000 0.020 0.000 0.822 35 A HN -0.109 7.979 8.150 0.045 0.089 0.443 36 A N -1.446 121.549 122.820 0.291 0.000 1.865 36 A HA -0.366 4.376 4.320 0.702 0.000 0.217 36 A C 2.080 179.950 177.584 0.477 0.000 1.191 36 A CA 3.181 55.532 52.037 0.523 0.000 0.623 36 A CB -0.821 18.539 19.000 0.599 0.000 0.826 36 A HN -0.310 7.992 8.150 0.254 0.000 0.444 37 K N -1.381 119.153 120.400 0.223 0.000 2.015 37 K HA -0.372 4.029 4.320 0.136 0.000 0.216 37 K C 3.095 179.807 176.600 0.187 0.000 1.052 37 K CA 3.366 59.739 56.287 0.143 0.000 0.937 37 K CB -0.351 32.158 32.500 0.015 0.000 0.719 37 K HN 0.217 8.435 8.250 0.128 0.109 0.446 38 E N 0.019 120.315 120.200 0.160 0.000 2.017 38 E HA -0.320 4.075 4.350 0.074 0.000 0.193 38 E C 2.338 179.024 176.600 0.143 0.000 0.997 38 E CA 3.309 59.781 56.400 0.120 0.000 0.804 38 E CB -0.023 29.731 29.700 0.090 0.000 0.757 38 E HN -0.496 7.947 8.360 0.139 0.000 0.448 39 F N 0.610 120.584 119.950 0.039 0.000 2.065 39 F HA -0.455 4.001 4.527 -0.118 0.000 0.298 39 F C 2.028 177.786 175.800 -0.070 0.000 1.112 39 F CA 4.071 62.035 58.000 -0.060 0.000 1.212 39 F CB 0.104 39.027 39.000 -0.129 0.000 0.975 39 F HN 0.314 8.750 8.300 0.410 0.111 0.476 40 F N -3.607 116.461 119.950 0.197 0.000 2.113 40 F HA -0.297 4.241 4.527 0.018 0.000 0.297 40 F C 2.970 178.778 175.800 0.015 0.000 1.103 40 F CA 3.298 61.340 58.000 0.069 0.000 1.248 40 F CB -0.348 38.696 39.000 0.073 0.000 0.999 40 F HN 0.461 9.083 8.300 0.720 0.110 0.475 41 T N 3.016 117.698 114.554 0.213 0.000 2.685 41 T HA -0.388 4.262 4.350 0.107 -0.236 0.268 41 T C 2.215 176.934 174.700 0.032 0.000 1.034 41 T CA 3.436 65.597 62.100 0.102 0.000 1.149 41 T CB -0.523 68.388 68.868 0.072 0.000 0.860 41 T HN 0.355 8.643 8.240 0.270 0.114 0.449 42 K N -0.212 120.176 120.400 -0.020 0.000 2.173 42 K HA -0.301 3.975 4.320 -0.073 0.000 0.207 42 K C 1.981 178.537 176.600 -0.073 0.000 1.046 42 K CA 2.432 58.665 56.287 -0.090 0.000 0.929 42 K CB -0.220 32.150 32.500 -0.217 0.000 0.720 42 K HN 0.266 8.400 8.250 -0.005 0.113 0.453 43 S N -2.222 113.443 115.700 -0.058 0.000 2.355 43 S HA -0.163 4.279 4.470 -0.048 0.000 0.222 43 S C 0.308 174.912 174.600 0.005 0.000 1.031 43 S CA 2.615 60.794 58.200 -0.035 0.000 0.993 43 S CB 0.646 63.822 63.200 -0.040 0.000 0.859 43 S HN 0.223 8.337 8.310 -0.049 0.167 0.453 44 K N -3.143 117.272 120.400 0.024 0.000 1.984 44 K HA -0.132 4.199 4.320 0.019 0.000 0.160 44 K C -1.578 175.047 176.600 0.042 0.000 2.589 44 K CA 0.626 56.931 56.287 0.029 0.000 1.234 44 K CB -0.276 32.244 32.500 0.034 0.000 2.858 44 K HN -0.450 7.821 8.250 0.036 0.000 0.360 45 L N 2.858 124.118 121.223 0.062 0.000 2.578 45 L HA 0.028 4.400 4.340 0.055 0.000 0.279 45 L C -1.544 175.364 176.870 0.063 0.000 1.227 45 L CA -0.983 53.898 54.840 0.068 0.000 0.900 45 L CB -0.609 41.505 42.059 0.093 0.000 1.144 45 L HN 0.083 8.355 8.230 0.070 0.000 0.496 46 P HA 0.168 4.608 4.420 0.034 0.000 0.275 46 P C 0.683 178.008 177.300 0.041 0.000 1.227 46 P CA -0.524 62.598 63.100 0.037 0.000 0.781 46 P CB 0.959 32.674 31.700 0.025 0.000 0.906 47 I N 1.069 121.659 120.570 0.035 0.000 2.227 47 I HA -0.574 3.621 4.170 0.041 0.000 0.250 47 I C 2.214 178.345 176.117 0.023 0.000 1.087 47 I CA 3.668 64.985 61.300 0.028 0.000 1.352 47 I CB -0.378 37.628 38.000 0.010 0.000 1.043 47 I HN 0.355 8.582 8.210 0.030 0.000 0.425 48 L N -1.164 120.070 121.223 0.019 0.000 1.997 48 L HA -0.468 3.878 4.340 0.011 0.000 0.216 48 L C 1.700 178.590 176.870 0.033 0.000 1.074 48 L CA 3.441 58.292 54.840 0.018 0.000 0.763 48 L CB -0.675 41.392 42.059 0.012 0.000 0.890 48 L HN -0.284 7.933 8.230 0.018 0.023 0.434 49 E N -1.804 118.421 120.200 0.042 0.000 2.072 49 E HA -0.276 4.111 4.350 0.061 0.000 0.190 49 E C 2.777 179.425 176.600 0.080 0.000 0.982 49 E CA 2.743 59.181 56.400 0.063 0.000 0.803 49 E CB -0.274 29.463 29.700 0.061 0.000 0.755 49 E HN -0.086 8.211 8.360 0.038 0.085 0.453 50 L N -1.235 120.024 121.223 0.059 0.000 2.137 50 L HA -0.400 3.946 4.340 0.010 0.000 0.213 50 L C 2.065 178.963 176.870 0.046 0.000 1.085 50 L CA 3.163 58.026 54.840 0.037 0.000 0.760 50 L CB -0.741 41.347 42.059 0.048 0.000 0.893 50 L HN -0.175 8.028 8.230 0.057 0.062 0.434 51 S N 0.360 116.094 115.700 0.057 0.000 2.351 51 S HA -0.509 3.987 4.470 0.043 0.000 0.220 51 S C 1.980 176.652 174.600 0.120 0.000 1.035 51 S CA 3.991 62.232 58.200 0.068 0.000 1.031 51 S CB -0.646 62.582 63.200 0.047 0.000 0.928 51 S HN 0.042 8.351 8.310 0.049 0.030 0.433 52 H N 4.657 123.736 119.070 0.015 0.000 2.353 52 H HA -0.167 4.661 4.556 0.001 -0.272 0.298 52 H C 2.482 177.792 175.328 -0.029 0.000 1.103 52 H CA 3.265 59.311 56.048 -0.003 0.000 1.293 52 H CB -0.249 29.507 29.762 -0.010 0.000 1.372 52 H HN -0.618 7.778 8.280 0.194 0.000 0.501 53 I N -1.089 119.437 120.570 -0.075 0.000 2.163 53 I HA -0.539 3.462 4.170 -0.281 0.000 0.243 53 I C 1.654 177.633 176.117 -0.230 0.000 1.085 53 I CA 4.436 65.614 61.300 -0.203 0.000 1.347 53 I CB -0.420 37.463 38.000 -0.195 0.000 1.044 53 I HN -0.656 7.586 8.210 0.053 0.000 0.408 54 W N 0.299 121.434 121.300 -0.275 0.000 2.332 54 W HA -0.539 3.965 4.660 -0.260 0.000 0.321 54 W C 1.527 177.908 176.519 -0.229 0.000 1.219 54 W CA 3.734 60.938 57.345 -0.235 0.000 1.277 54 W CB 0.266 29.631 29.460 -0.160 0.000 1.161 54 W HN 0.125 8.355 8.180 0.084 0.000 0.476 55 E N -1.602 118.653 120.200 0.090 0.000 2.049 55 E HA -0.492 3.922 4.350 0.106 0.000 0.198 55 E C 2.310 178.718 176.600 -0.320 0.000 1.007 55 E CA 2.773 59.156 56.400 -0.028 0.000 0.809 55 E CB -0.881 28.827 29.700 0.013 0.000 0.749 55 E HN -0.227 8.242 8.360 0.181 0.000 0.450 56 L N -1.927 119.024 121.223 -0.454 0.000 2.012 56 L HA -0.240 3.720 4.340 -0.633 0.000 0.210 56 L C 2.466 178.850 176.870 -0.810 0.000 1.073 56 L CA 2.463 56.924 54.840 -0.632 0.000 0.748 56 L CB -0.516 41.171 42.059 -0.621 0.000 0.891 56 L HN -0.107 7.857 8.230 -0.443 0.000 0.431 57 S N -3.124 112.201 115.700 -0.625 0.000 2.453 57 S HA -0.244 3.906 4.470 -0.534 0.000 0.231 57 S C 0.151 174.377 174.600 -0.624 0.000 1.005 57 S CA 3.007 60.859 58.200 -0.579 0.000 0.949 57 S CB 0.678 63.597 63.200 -0.468 0.000 0.774 57 S HN 0.044 7.928 8.310 -0.527 0.110 0.510 58 D N 0.650 120.624 120.400 -0.711 0.000 3.110 58 D HA 0.196 4.685 4.640 -0.513 -0.157 0.254 58 D C 0.335 176.490 176.300 -0.241 0.000 1.283 58 D CA -2.276 51.376 54.000 -0.579 0.000 0.944 58 D CB -1.259 38.996 40.800 -0.908 0.000 1.066 58 D HN 0.227 7.940 8.370 -0.702 0.237 0.496 59 F N -0.274 119.577 119.950 -0.166 0.000 2.323 59 F HA -0.357 4.116 4.527 -0.091 0.000 0.301 59 F C 0.360 176.130 175.800 -0.049 0.000 1.060 59 F CA 2.546 60.489 58.000 -0.096 0.000 1.398 59 F CB -0.264 38.682 39.000 -0.090 0.000 1.075 59 F HN -0.618 7.468 8.300 -0.246 0.066 0.540 60 D N -5.684 114.795 120.400 0.132 0.000 2.338 60 D HA -0.117 4.588 4.640 0.108 0.000 0.208 60 D C 0.247 176.611 176.300 0.107 0.000 0.997 60 D CA 0.084 54.148 54.000 0.108 0.000 0.880 60 D CB 1.120 41.977 40.800 0.096 0.000 0.980 60 D HN -0.565 7.780 8.370 0.070 0.066 0.509 61 K N -2.495 117.974 120.400 0.115 0.000 3.125 61 K HA -0.328 4.508 4.320 0.273 -0.353 0.268 61 K C -0.665 176.051 176.600 0.193 0.000 1.078 61 K CA 1.009 57.405 56.287 0.183 0.000 0.775 61 K CB -2.642 29.940 32.500 0.137 0.000 1.253 61 K HN -0.052 8.295 8.250 0.065 -0.058 0.486 62 D N -2.359 118.169 120.400 0.212 0.000 2.342 62 D HA 0.038 4.762 4.640 0.141 0.000 0.221 62 D C 0.770 177.219 176.300 0.248 0.000 1.101 62 D CA -1.271 52.842 54.000 0.188 0.000 0.837 62 D CB -0.241 40.657 40.800 0.162 0.000 0.938 62 D HN 0.294 9.363 8.370 0.205 -0.576 0.508 63 G N -1.650 107.384 108.800 0.390 0.000 2.186 63 G HA2 -0.444 3.696 3.960 0.299 0.000 0.266 63 G HA3 -0.444 3.598 3.960 0.136 0.000 0.266 63 G C -1.687 173.535 174.900 0.537 0.000 0.982 63 G CA 0.846 46.161 45.100 0.358 0.000 0.670 63 G HN -0.325 8.321 8.290 0.464 -0.078 0.533 64 A N -1.071 122.110 122.820 0.601 0.000 2.359 64 A HA 0.677 5.514 4.320 0.572 -0.174 0.303 64 A C -1.831 175.930 177.584 0.294 0.000 1.066 64 A CA -1.363 50.968 52.037 0.489 0.000 0.730 64 A CB 2.989 22.191 19.000 0.336 0.000 1.211 64 A HN -0.093 8.649 8.150 0.497 -0.294 0.439 65 L N 4.853 126.200 121.223 0.207 0.000 2.257 65 L HA 0.425 5.102 4.340 -0.257 -0.492 0.290 65 L C 0.076 176.959 176.870 0.021 0.000 1.044 65 L CA -1.493 53.290 54.840 -0.095 0.000 0.810 65 L CB 2.394 44.325 42.059 -0.215 0.000 1.193 65 L HN 1.019 9.376 8.230 0.419 0.124 0.425 66 T N 2.378 116.904 114.554 -0.046 0.000 2.849 66 T HA 0.532 4.977 4.350 -0.294 -0.271 0.284 66 T C 1.405 176.089 174.700 -0.026 0.000 1.004 66 T CA -2.123 59.881 62.100 -0.159 0.000 1.021 66 T CB 1.644 70.374 68.868 -0.230 0.000 1.013 66 T HN 0.212 8.800 8.240 -0.063 -0.387 0.527 67 L N 1.253 122.458 121.223 -0.029 0.000 2.103 67 L HA -0.396 4.172 4.340 0.379 0.000 0.215 67 L C 1.137 178.080 176.870 0.123 0.000 1.080 67 L CA 4.102 59.036 54.840 0.158 0.000 0.764 67 L CB -0.892 41.218 42.059 0.086 0.000 0.890 67 L HN 0.122 8.245 8.230 -0.178 0.000 0.435 68 D N -3.032 117.383 120.400 0.026 0.000 2.084 68 D HA -0.306 4.340 4.640 0.010 0.000 0.194 68 D C 2.190 178.503 176.300 0.021 0.000 0.990 68 D CA 3.820 57.830 54.000 0.017 0.000 0.826 68 D CB -0.412 40.394 40.800 0.010 0.000 0.971 68 D HN 0.069 8.413 8.370 -0.019 0.014 0.453 69 E N 0.340 120.537 120.200 -0.006 0.000 2.130 69 E HA -0.386 3.989 4.350 -0.105 -0.088 0.196 69 E C 2.554 179.156 176.600 0.004 0.000 0.998 69 E CA 2.554 58.906 56.400 -0.081 0.000 0.806 69 E CB -0.157 29.420 29.700 -0.206 0.000 0.738 69 E HN -0.856 7.434 8.360 -0.017 0.059 0.459 70 F N 1.573 121.481 119.950 -0.071 0.000 2.051 70 F HA -0.286 4.235 4.527 -0.010 0.000 0.296 70 F C 1.112 176.919 175.800 0.011 0.000 1.122 70 F CA 1.496 59.477 58.000 -0.032 0.000 1.201 70 F CB -0.275 38.712 39.000 -0.021 0.000 0.978 70 F HN 0.411 8.626 8.300 0.202 0.206 0.472 71 C N 0.130 119.245 119.300 -0.309 0.000 2.367 71 C HA -0.642 3.509 4.460 -0.516 0.000 0.276 71 C C 1.943 176.956 174.990 0.038 0.000 1.195 71 C CA 5.627 64.484 59.018 -0.269 0.000 1.756 71 C CB -0.364 27.315 27.740 -0.102 0.000 2.046 71 C HN 0.555 8.539 8.230 -0.125 0.170 0.453 72 A N -1.781 121.092 122.820 0.088 0.000 1.902 72 A HA -0.383 4.136 4.320 0.333 0.000 0.217 72 A C 1.245 178.923 177.584 0.158 0.000 1.181 72 A CA 3.089 55.234 52.037 0.180 0.000 0.623 72 A CB -0.882 18.168 19.000 0.084 0.000 0.818 72 A HN 0.157 8.332 8.150 0.041 0.000 0.443 73 A N 0.614 123.470 122.820 0.060 0.000 1.851 73 A HA -0.180 4.089 4.320 -0.085 0.000 0.216 73 A C 1.932 179.653 177.584 0.228 0.000 1.195 73 A CA 2.869 54.921 52.037 0.025 0.000 0.622 73 A CB -0.664 18.299 19.000 -0.062 0.000 0.831 73 A HN 0.083 8.078 8.150 0.032 0.175 0.444 74 F N -0.429 119.566 119.950 0.076 0.000 2.069 74 F HA -0.410 4.215 4.527 0.163 0.000 0.298 74 F C 1.908 177.583 175.800 -0.208 0.000 1.113 74 F CA 2.542 60.414 58.000 -0.213 0.000 1.214 74 F CB -0.279 38.044 39.000 -1.129 0.000 0.978 74 F HN 0.435 8.891 8.300 0.259 0.000 0.474 75 H N 0.975 120.129 119.070 0.141 0.000 2.290 75 H HA -0.282 4.441 4.556 0.278 0.000 0.298 75 H C 2.876 178.406 175.328 0.338 0.000 1.087 75 H CA 4.294 60.498 56.048 0.261 0.000 1.291 75 H CB 0.241 30.159 29.762 0.261 0.000 1.369 75 H HN -0.120 8.308 8.280 0.247 0.000 0.492 76 L N -0.978 120.570 121.223 0.541 0.000 2.042 76 L HA -0.349 4.346 4.340 0.592 0.000 0.210 76 L C 2.004 179.046 176.870 0.287 0.000 1.076 76 L CA 3.090 58.181 54.840 0.419 0.000 0.749 76 L CB 0.061 42.226 42.059 0.177 0.000 0.893 76 L HN 0.497 8.904 8.230 0.492 0.118 0.432 77 V N -0.545 119.519 119.914 0.250 0.000 2.287 77 V HA -0.595 3.629 4.120 0.174 0.000 0.248 77 V C 2.122 178.356 176.094 0.233 0.000 1.053 77 V CA 4.242 66.677 62.300 0.226 0.000 1.027 77 V CB -0.884 31.120 31.823 0.301 0.000 0.646 77 V HN 0.400 8.632 8.190 0.261 0.115 0.447 78 V N 0.047 120.129 119.914 0.279 0.000 2.282 78 V HA -0.623 3.638 4.120 0.235 0.000 0.249 78 V C 1.756 177.970 176.094 0.199 0.000 1.057 78 V CA 4.759 67.207 62.300 0.246 0.000 1.032 78 V CB -0.545 31.421 31.823 0.238 0.000 0.645 78 V HN 0.260 8.647 8.190 0.328 0.000 0.447 79 A N -1.017 121.949 122.820 0.243 0.000 1.858 79 A HA -0.395 4.032 4.320 0.178 0.000 0.216 79 A C 1.409 179.093 177.584 0.167 0.000 1.190 79 A CA 3.039 55.212 52.037 0.225 0.000 0.617 79 A CB -0.595 18.612 19.000 0.344 0.000 0.827 79 A HN -0.361 7.893 8.150 0.304 0.078 0.443 80 R N -2.177 118.430 120.500 0.178 0.000 2.139 80 R HA -0.284 4.136 4.340 0.134 0.000 0.243 80 R C 2.267 178.627 176.300 0.100 0.000 1.145 80 R CA 2.377 58.559 56.100 0.137 0.000 0.976 80 R CB -0.587 29.798 30.300 0.142 0.000 0.866 80 R HN 0.026 8.421 8.270 0.208 0.000 0.449 81 K N -3.244 117.220 120.400 0.106 0.000 2.211 81 K HA -0.038 4.323 4.320 0.068 0.000 0.201 81 K C 0.510 177.140 176.600 0.050 0.000 1.052 81 K CA 1.604 57.939 56.287 0.080 0.000 0.973 81 K CB 1.085 33.644 32.500 0.099 0.000 0.766 81 K HN -0.358 7.835 8.250 0.134 0.138 0.466 82 N N -2.314 116.415 118.700 0.048 0.000 2.646 82 N HA 0.208 4.933 4.740 -0.024 0.000 0.296 82 N C -1.149 174.331 175.510 -0.051 0.000 1.886 82 N CA -0.056 52.994 53.050 -0.001 0.000 0.855 82 N CB 2.075 40.574 38.487 0.020 0.000 1.336 82 N HN 0.024 8.245 8.380 0.081 0.207 0.496 83 G N 0.249 108.996 108.800 -0.088 0.000 3.100 83 G HA2 0.284 4.013 3.960 -0.386 0.000 0.174 83 G HA3 0.284 4.283 3.960 0.019 -0.027 0.174 83 G C -2.377 172.292 174.900 -0.385 0.000 1.136 83 G CA 0.219 45.192 45.100 -0.211 0.000 0.881 83 G HN -0.247 8.015 8.290 -0.046 0.000 0.616 84 Y N -1.510 118.849 120.300 0.098 0.000 2.621 84 Y HA 0.262 4.851 4.550 0.065 0.000 0.334 84 Y C -1.198 174.748 175.900 0.076 0.000 1.074 84 Y CA -1.196 56.950 58.100 0.078 0.000 1.149 84 Y CB 1.560 40.064 38.460 0.074 0.000 1.302 84 Y HN -0.210 8.263 8.280 0.322 0.000 0.501 85 D N 0.605 121.137 120.400 0.219 0.000 2.425 85 D HA -0.045 4.661 4.640 0.110 0.000 0.247 85 D C -0.802 175.575 176.300 0.130 0.000 1.147 85 D CA 0.783 54.862 54.000 0.132 0.000 0.879 85 D CB 0.369 41.221 40.800 0.088 0.000 1.179 85 D HN 0.072 8.584 8.370 0.237 0.000 0.456 86 L N 5.057 126.347 121.223 0.112 0.000 2.387 86 L HA 0.312 4.714 4.340 0.104 0.000 0.266 86 L C -1.002 175.915 176.870 0.078 0.000 1.059 86 L CA -2.393 52.515 54.840 0.113 0.000 0.801 86 L CB 0.114 42.270 42.059 0.162 0.000 1.223 86 L HN 0.059 8.350 8.230 0.102 0.000 0.456 87 P HA 0.120 4.557 4.420 0.028 0.000 0.339 87 P C -1.362 175.987 177.300 0.082 0.000 1.376 87 P CA -0.380 62.751 63.100 0.052 0.000 0.797 87 P CB 0.724 32.448 31.700 0.039 0.000 1.872 88 E N -5.036 115.216 120.200 0.086 0.000 2.675 88 E HA 0.057 4.593 4.350 0.312 0.000 0.388 88 E C -1.346 175.305 176.600 0.085 0.000 1.064 88 E CA -0.439 56.042 56.400 0.134 0.000 0.749 88 E CB 0.447 30.164 29.700 0.029 0.000 1.534 88 E HN -0.200 8.195 8.360 0.058 0.000 0.388 89 K N 0.150 120.595 120.400 0.075 0.000 2.217 89 K HA -0.080 4.265 4.320 0.042 0.000 0.202 89 K C 0.135 176.766 176.600 0.051 0.000 1.051 89 K CA 0.109 56.427 56.287 0.051 0.000 0.952 89 K CB -0.346 32.182 32.500 0.047 0.000 0.736 89 K HN 0.135 8.433 8.250 0.079 0.000 0.453 90 L N 2.274 123.533 121.223 0.060 0.000 2.565 90 L HA 0.041 4.410 4.340 0.048 0.000 0.275 90 L C -1.873 175.030 176.870 0.054 0.000 1.137 90 L CA -2.458 52.414 54.840 0.055 0.000 0.915 90 L CB -0.464 41.627 42.059 0.054 0.000 1.232 90 L HN -0.565 7.685 8.230 0.071 0.023 0.473 91 P HA 0.174 4.612 4.420 0.030 0.000 0.275 91 P C -0.484 176.835 177.300 0.032 0.000 1.227 91 P CA -0.958 62.161 63.100 0.033 0.000 0.781 91 P CB 0.916 32.632 31.700 0.027 0.000 0.906 92 E N 1.611 121.826 120.200 0.025 0.000 2.048 92 E HA -0.277 4.089 4.350 0.026 0.000 0.202 92 E C 0.164 176.776 176.600 0.020 0.000 1.021 92 E CA 2.302 58.715 56.400 0.022 0.000 0.825 92 E CB 0.040 29.749 29.700 0.014 0.000 0.756 92 E HN 0.335 8.708 8.360 0.022 0.000 0.454 93 S N -5.530 110.180 115.700 0.017 0.000 2.941 93 S HA 0.066 4.546 4.470 0.018 0.000 0.248 93 S C -1.180 173.430 174.600 0.016 0.000 0.962 93 S CA -0.240 57.969 58.200 0.016 0.000 1.092 93 S CB 0.702 63.908 63.200 0.011 0.000 1.113 93 S HN -0.227 8.093 8.310 0.016 0.000 0.512 94 L N -0.282 120.953 121.223 0.019 0.000 2.980 94 L HA 0.251 4.601 4.340 0.016 0.000 0.314 94 L C -0.889 175.994 176.870 0.022 0.000 1.303 94 L CA -0.513 54.338 54.840 0.018 0.000 0.785 94 L CB 0.556 42.624 42.059 0.015 0.000 1.190 94 L HN -0.839 7.404 8.230 0.022 0.000 0.567 95 M N 0.389 120.004 119.600 0.026 0.000 2.248 95 M HA 0.078 4.577 4.480 0.033 0.000 0.345 95 M C -0.742 175.574 176.300 0.027 0.000 1.243 95 M CA -2.155 53.163 55.300 0.031 0.000 1.090 95 M CB -0.465 32.157 32.600 0.037 0.000 1.683 95 M HN -0.593 7.713 8.290 0.025 0.000 0.450 96 P HA -0.035 4.396 4.420 0.018 0.000 0.238 96 P C -1.678 175.634 177.300 0.021 0.000 1.679 96 P CA 0.263 63.376 63.100 0.021 0.000 1.080 96 P CB -1.560 30.153 31.700 0.021 0.000 1.961 97 K N 0.000 120.412 120.400 0.020 0.000 2.780 97 K HA 0.000 4.330 4.320 0.017 0.000 0.191 97 K CA 0.000 56.298 56.287 0.019 0.000 0.838 97 K CB 0.000 32.514 32.500 0.024 0.000 1.064 97 K HN 0.000 8.212 8.250 0.019 0.050 0.543