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 2k5q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDLNRMGKDE YYVQITVDGK EVHSKADNGQ KYKDYEYKLT GFDKDGKEKE DATA SEQUENCE LEFTAQKNLR KEAFLRVYHS DKKGVSAWEE VKKDELPAKV KEKLGVKLEH DATA SEQUENCE HHHHH 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 4.440 4.480 -0.067 0.000 0.227 1 M C 0.000 176.275 176.300 -0.042 0.000 1.140 1 M CA 0.000 55.265 55.300 -0.059 0.000 0.988 1 M CB 0.000 32.553 32.600 -0.078 0.000 1.302 2 D N 4.530 124.912 120.400 -0.031 0.000 2.342 2 D HA 0.121 4.749 4.640 -0.019 0.000 0.260 2 D C 0.789 177.078 176.300 -0.018 0.000 1.278 2 D CA 0.107 54.096 54.000 -0.019 0.000 0.910 2 D CB 0.304 41.099 40.800 -0.009 0.000 1.079 2 D HN 0.185 8.538 8.370 -0.029 0.000 0.496 3 L N 0.096 121.307 121.223 -0.019 0.000 1.988 3 L HA -0.223 4.106 4.340 -0.020 0.000 0.207 3 L C 0.539 177.406 176.870 -0.005 0.000 1.071 3 L CA 1.967 56.798 54.840 -0.015 0.000 0.744 3 L CB 0.265 42.314 42.059 -0.016 0.000 0.893 3 L HN 0.205 8.423 8.230 -0.020 0.000 0.433 4 N N -1.782 116.916 118.700 -0.003 0.000 2.776 4 N HA -0.472 4.268 4.740 0.000 0.000 0.168 4 N C 0.723 176.236 175.510 0.004 0.000 0.289 4 N CA 2.765 55.816 53.050 0.001 0.000 1.789 4 N CB -1.372 37.117 38.487 0.004 0.000 1.284 4 N HN 0.219 8.596 8.380 -0.006 0.000 0.405 5 R N -0.623 119.883 120.500 0.009 0.000 2.544 5 R HA 0.296 4.641 4.340 0.009 0.000 0.303 5 R C 0.825 177.136 176.300 0.017 0.000 0.939 5 R CA -0.397 55.710 56.100 0.012 0.000 1.102 5 R CB 1.334 31.642 30.300 0.014 0.000 1.440 5 R HN -0.008 8.269 8.270 0.011 0.000 0.532 6 M N -1.407 118.205 119.600 0.020 0.000 7.319 6 M HA -0.591 3.910 4.480 0.035 0.000 0.282 6 M C 0.682 177.011 176.300 0.047 0.000 0.480 6 M CA 2.708 58.027 55.300 0.032 0.000 1.311 6 M CB -1.205 31.409 32.600 0.023 0.000 0.421 6 M HN 0.358 8.657 8.290 0.015 0.000 0.418 7 G N -0.624 108.201 108.800 0.041 0.000 2.341 7 G HA2 -0.306 3.675 3.960 0.035 0.000 0.292 7 G HA3 -0.306 3.677 3.960 0.037 0.000 0.292 7 G C -1.189 173.748 174.900 0.061 0.000 1.021 7 G CA 0.529 45.655 45.100 0.043 0.000 0.905 7 G HN 0.024 8.334 8.290 0.033 0.000 0.508 8 K N 0.105 120.557 120.400 0.087 0.000 2.144 8 K HA -0.011 4.383 4.320 0.125 0.000 0.270 8 K C -0.735 175.919 176.600 0.091 0.000 1.005 8 K CA -0.482 55.888 56.287 0.137 0.000 0.932 8 K CB 1.282 33.948 32.500 0.276 0.000 1.021 8 K HN -0.575 7.712 8.250 0.079 0.011 0.462 9 D N 2.715 123.162 120.400 0.078 0.000 2.313 9 D HA 0.119 4.714 4.640 -0.075 0.000 0.247 9 D C -1.092 175.179 176.300 -0.048 0.000 1.094 9 D CA 0.420 54.408 54.000 -0.020 0.000 0.925 9 D CB 1.650 42.459 40.800 0.016 0.000 1.188 9 D HN 0.121 8.549 8.370 0.096 0.000 0.430 10 E N -1.976 118.083 120.200 -0.235 0.000 2.260 10 E HA 0.653 5.195 4.350 -0.069 -0.234 0.266 10 E C -1.402 174.892 176.600 -0.509 0.000 0.887 10 E CA -1.553 54.693 56.400 -0.256 0.000 0.777 10 E CB 2.867 32.414 29.700 -0.255 0.000 1.205 10 E HN 0.121 8.287 8.360 -0.323 0.000 0.414 11 Y N 3.207 123.358 120.300 -0.249 0.000 2.335 11 Y HA 0.201 4.835 4.550 -0.136 -0.166 0.339 11 Y C -0.264 175.527 175.900 -0.182 0.000 0.987 11 Y CA -1.574 56.412 58.100 -0.189 0.000 1.140 11 Y CB 1.640 40.020 38.460 -0.133 0.000 1.173 11 Y HN 0.888 9.113 8.280 0.082 0.104 0.486 12 Y N 3.925 124.371 120.300 0.242 0.000 2.585 12 Y HA -0.004 4.790 4.550 0.220 -0.112 0.354 12 Y C 0.452 176.555 175.900 0.338 0.000 1.024 12 Y CA 0.375 58.634 58.100 0.266 0.000 1.321 12 Y CB -1.695 36.912 38.460 0.246 0.000 1.151 12 Y HN 0.519 8.932 8.280 0.222 0.000 0.525 13 V N -3.097 117.016 119.914 0.333 0.000 3.093 13 V HA 0.510 4.785 4.120 0.259 0.000 0.320 13 V C -1.480 174.740 176.094 0.210 0.000 1.093 13 V CA -3.287 59.154 62.300 0.235 0.000 1.016 13 V CB 3.220 35.111 31.823 0.112 0.000 1.096 13 V HN 0.610 8.954 8.190 0.258 0.000 0.452 14 Q N 2.451 122.317 119.800 0.111 0.000 2.309 14 Q HA 0.438 4.871 4.340 -0.156 -0.187 0.270 14 Q C -0.352 175.611 176.000 -0.062 0.000 1.023 14 Q CA -2.240 53.521 55.803 -0.070 0.000 0.758 14 Q CB 2.526 31.175 28.738 -0.149 0.000 1.247 14 Q HN 0.304 8.646 8.270 0.121 0.000 0.455 15 I N 8.741 129.258 120.570 -0.088 0.000 2.577 15 I HA -0.073 4.094 4.170 -0.006 0.000 0.299 15 I C 0.086 176.181 176.117 -0.036 0.000 1.157 15 I CA -0.136 61.136 61.300 -0.047 0.000 1.418 15 I CB -2.803 35.149 38.000 -0.081 0.000 1.467 15 I HN 0.208 8.344 8.210 -0.124 0.000 0.624 16 T N 4.410 118.957 114.554 -0.013 0.000 3.033 16 T HA 0.027 4.362 4.350 -0.026 0.000 0.248 16 T C 0.303 175.004 174.700 0.001 0.000 1.040 16 T CA 1.070 63.163 62.100 -0.013 0.000 1.133 16 T CB 0.725 69.586 68.868 -0.011 0.000 0.895 16 T HN -0.131 8.108 8.240 -0.002 0.000 0.465 17 V N 0.363 120.284 119.914 0.011 0.000 2.408 17 V HA 0.184 4.289 4.120 -0.026 0.000 0.267 17 V C -1.522 174.577 176.094 0.008 0.000 1.047 17 V CA -0.697 61.594 62.300 -0.014 0.000 0.937 17 V CB 0.520 32.309 31.823 -0.056 0.000 0.999 17 V HN -0.545 7.656 8.190 0.018 0.000 0.472 18 D N 5.412 125.797 120.400 -0.025 0.000 2.523 18 D HA 0.123 4.771 4.640 0.013 0.000 0.236 18 D C 0.125 176.381 176.300 -0.073 0.000 1.094 18 D CA -0.778 53.214 54.000 -0.013 0.000 0.942 18 D CB 3.494 44.321 40.800 0.044 0.000 1.447 18 D HN -0.195 8.155 8.370 -0.034 0.000 0.479 19 G N 1.270 110.034 108.800 -0.059 0.000 2.168 19 G HA2 -0.405 3.624 3.960 0.115 0.000 0.263 19 G HA3 -0.405 3.568 3.960 0.022 0.000 0.263 19 G C 0.186 175.104 174.900 0.029 0.000 0.977 19 G CA 0.708 45.828 45.100 0.033 0.000 0.659 19 G HN 0.075 8.448 8.290 -0.073 -0.127 0.533 20 K N 1.496 121.841 120.400 -0.091 0.000 2.095 20 K HA -0.147 4.114 4.320 -0.097 0.000 0.258 20 K C -1.155 175.364 176.600 -0.135 0.000 1.120 20 K CA -0.316 55.893 56.287 -0.130 0.000 1.026 20 K CB -1.440 30.927 32.500 -0.223 0.000 1.256 20 K HN 0.066 8.128 8.250 -0.210 0.062 0.360 21 E N 4.193 124.305 120.200 -0.145 0.000 2.070 21 E HA 0.251 4.432 4.350 -0.582 -0.180 0.282 21 E C 0.414 176.884 176.600 -0.216 0.000 1.104 21 E CA -1.372 54.829 56.400 -0.331 0.000 0.876 21 E CB 0.161 29.666 29.700 -0.324 0.000 1.055 21 E HN -0.024 8.265 8.360 -0.080 0.023 0.401 22 V N 1.799 121.584 119.914 -0.214 0.000 2.276 22 V HA 0.100 4.168 4.120 -0.087 0.000 0.249 22 V C -0.733 175.319 176.094 -0.070 0.000 1.160 22 V CA -1.415 60.816 62.300 -0.116 0.000 1.042 22 V CB -1.926 29.839 31.823 -0.097 0.000 1.224 22 V HN 0.749 8.771 8.190 -0.279 0.000 0.496 23 H N 7.645 126.620 119.070 -0.158 0.000 2.567 23 H HA -0.291 4.148 4.556 -0.196 0.000 0.276 23 H C 1.013 176.247 175.328 -0.157 0.000 1.016 23 H CA 1.487 57.436 56.048 -0.166 0.000 1.186 23 H CB -0.262 29.416 29.762 -0.140 0.000 1.351 23 H HN -0.379 7.920 8.280 0.031 0.000 0.605 24 S N -1.177 114.518 115.700 -0.009 0.000 2.500 24 S HA -0.233 4.182 4.470 -0.092 0.000 0.239 24 S C 1.003 175.572 174.600 -0.052 0.000 0.989 24 S CA 1.997 60.163 58.200 -0.056 0.000 0.951 24 S CB -0.546 62.625 63.200 -0.048 0.000 0.759 24 S HN 0.097 8.314 8.310 -0.010 0.087 0.523 25 K N 0.245 120.615 120.400 -0.049 0.000 2.522 25 K HA -0.046 4.272 4.320 -0.003 0.000 0.194 25 K C 0.293 176.755 176.600 -0.229 0.000 1.026 25 K CA -0.965 55.290 56.287 -0.053 0.000 1.119 25 K CB -1.193 31.315 32.500 0.014 0.000 0.856 25 K HN -0.624 7.532 8.250 -0.038 0.071 0.513 26 A N -1.060 121.625 122.820 -0.226 0.000 1.892 26 A HA -0.285 3.696 4.320 -0.565 0.000 0.218 26 A C 0.612 178.061 177.584 -0.224 0.000 1.188 26 A CA 2.560 54.404 52.037 -0.323 0.000 0.631 26 A CB 0.177 19.066 19.000 -0.184 0.000 0.822 26 A HN -0.625 7.348 8.150 -0.126 0.102 0.447 27 D N -3.601 116.756 120.400 -0.071 0.000 4.522 27 D HA -0.458 4.191 4.640 0.015 0.000 0.302 27 D C 1.226 177.557 176.300 0.052 0.000 0.484 27 D CA 2.898 56.916 54.000 0.031 0.000 1.355 27 D CB -1.822 39.053 40.800 0.126 0.000 0.790 27 D HN 0.096 8.419 8.370 -0.078 0.000 0.336 28 N N 1.711 120.488 118.700 0.128 0.000 2.188 28 N HA -0.145 4.646 4.740 0.085 0.000 0.184 28 N C 1.040 176.589 175.510 0.066 0.000 1.018 28 N CA 0.957 54.077 53.050 0.118 0.000 0.858 28 N CB 1.475 40.079 38.487 0.195 0.000 0.989 28 N HN -0.301 8.209 8.380 0.236 0.011 0.426 29 G N -0.786 108.033 108.800 0.032 0.000 2.189 29 G HA2 -0.231 3.707 3.960 -0.037 0.000 0.113 29 G HA3 -0.231 3.737 3.960 0.012 0.000 0.113 29 G C -1.303 173.606 174.900 0.017 0.000 1.038 29 G CA -0.404 44.697 45.100 0.001 0.000 0.704 29 G HN -0.003 8.165 8.290 0.009 0.127 0.490 30 Q N -1.397 118.402 119.800 -0.002 0.000 2.712 30 Q HA 0.345 4.726 4.340 0.068 0.000 0.267 30 Q C -0.377 175.602 176.000 -0.035 0.000 1.062 30 Q CA -2.026 53.807 55.803 0.050 0.000 0.888 30 Q CB 2.336 31.237 28.738 0.272 0.000 1.374 30 Q HN -0.682 7.538 8.270 -0.085 0.000 0.498 31 K N -0.477 119.933 120.400 0.016 0.000 2.410 31 K HA 0.133 4.445 4.320 -0.014 0.000 0.200 31 K C -1.097 175.396 176.600 -0.179 0.000 1.023 31 K CA -0.247 55.995 56.287 -0.074 0.000 1.149 31 K CB -0.044 32.434 32.500 -0.035 0.000 0.859 31 K HN 0.325 8.624 8.250 0.082 0.000 0.514 32 Y N -2.898 117.360 120.300 -0.071 0.000 2.425 32 Y HA -0.046 4.446 4.550 -0.098 0.000 0.331 32 Y C -1.238 174.582 175.900 -0.134 0.000 1.157 32 Y CA -1.620 56.430 58.100 -0.084 0.000 1.372 32 Y CB 0.473 38.918 38.460 -0.025 0.000 1.253 32 Y HN -0.827 7.363 8.280 -0.031 0.072 0.536 33 K N 3.510 123.873 120.400 -0.061 0.000 2.482 33 K HA 0.256 4.462 4.320 -0.190 0.000 0.251 33 K C -1.503 174.952 176.600 -0.242 0.000 0.936 33 K CA -1.598 54.555 56.287 -0.224 0.000 0.791 33 K CB 3.210 35.468 32.500 -0.402 0.000 1.213 33 K HN -0.046 8.208 8.250 0.007 0.000 0.428 34 D N 1.052 121.352 120.400 -0.167 0.000 2.312 34 D HA 0.276 4.992 4.640 -0.013 -0.084 0.248 34 D C -0.492 175.609 176.300 -0.332 0.000 1.086 34 D CA -0.537 53.394 54.000 -0.116 0.000 0.948 34 D CB 1.377 42.197 40.800 0.034 0.000 1.162 34 D HN 0.075 8.383 8.370 -0.104 0.000 0.446 35 Y N -1.923 118.373 120.300 -0.007 0.000 2.360 35 Y HA 0.636 5.322 4.550 -0.195 -0.253 0.337 35 Y C -0.182 175.530 175.900 -0.313 0.000 1.039 35 Y CA -1.318 56.680 58.100 -0.170 0.000 1.109 35 Y CB 2.903 41.279 38.460 -0.139 0.000 1.201 35 Y HN 0.591 9.030 8.280 0.266 0.000 0.458 36 E N 2.043 122.030 120.200 -0.355 0.000 2.156 36 E HA 0.237 4.423 4.350 -0.273 0.000 0.279 36 E C -1.401 174.765 176.600 -0.724 0.000 0.965 36 E CA -1.375 54.786 56.400 -0.397 0.000 0.789 36 E CB 2.373 31.923 29.700 -0.251 0.000 1.098 36 E HN 0.456 8.507 8.360 -0.329 0.111 0.397 37 Y N 6.231 126.219 120.300 -0.519 0.000 2.805 37 Y HA 0.194 4.498 4.550 -0.411 0.000 0.339 37 Y C -1.476 174.066 175.900 -0.597 0.000 1.012 37 Y CA -1.271 56.422 58.100 -0.677 0.000 1.262 37 Y CB 0.978 38.726 38.460 -1.185 0.000 1.100 37 Y HN 0.207 8.189 8.280 -0.496 0.000 0.559 38 K N 5.296 125.563 120.400 -0.220 0.000 2.240 38 K HA 0.643 5.102 4.320 -0.124 -0.214 0.271 38 K C -0.765 175.782 176.600 -0.088 0.000 1.018 38 K CA -0.705 55.501 56.287 -0.135 0.000 0.874 38 K CB 1.241 33.674 32.500 -0.111 0.000 1.098 38 K HN 0.182 8.304 8.250 -0.213 0.000 0.458 39 L N 1.855 123.039 121.223 -0.064 0.000 2.801 39 L HA 0.502 4.806 4.340 -0.061 0.000 0.264 39 L C -1.958 174.845 176.870 -0.111 0.000 1.086 39 L CA -1.493 53.311 54.840 -0.061 0.000 0.920 39 L CB 1.978 44.024 42.059 -0.021 0.000 1.529 39 L HN 0.490 8.688 8.230 -0.054 0.000 0.399 40 T N 2.150 116.605 114.554 -0.164 0.000 2.728 40 T HA 0.421 4.773 4.350 -0.276 -0.168 0.296 40 T C 0.477 174.854 174.700 -0.538 0.000 0.940 40 T CA 1.324 63.229 62.100 -0.325 0.000 1.013 40 T CB 0.395 69.064 68.868 -0.332 0.000 0.912 40 T HN 0.275 8.443 8.240 -0.119 0.000 0.484 41 G N 4.406 112.931 108.800 -0.459 0.000 2.332 41 G HA2 0.504 4.322 3.960 -0.236 0.000 0.310 41 G HA3 0.504 4.338 3.960 -0.209 0.000 0.310 41 G C -2.352 172.416 174.900 -0.220 0.000 1.123 41 G CA -1.331 43.584 45.100 -0.309 0.000 0.873 41 G HN 0.647 8.600 8.290 -0.390 0.103 0.460 42 F N 3.775 123.914 119.950 0.315 0.000 2.385 42 F HA 0.709 5.587 4.527 0.242 -0.206 0.360 42 F C -0.252 175.684 175.800 0.226 0.000 1.122 42 F CA -1.960 56.204 58.000 0.273 0.000 1.090 42 F CB 1.123 40.252 39.000 0.215 0.000 1.150 42 F HN -0.423 7.998 8.300 0.202 0.000 0.472 43 D N 3.041 123.564 120.400 0.204 0.000 2.447 43 D HA 0.234 4.745 4.640 -0.492 -0.167 0.265 43 D C 1.368 177.686 176.300 0.030 0.000 1.250 43 D CA -1.235 52.639 54.000 -0.210 0.000 1.046 43 D CB 1.288 41.828 40.800 -0.433 0.000 1.095 43 D HN -0.368 8.175 8.370 0.289 0.000 0.555 44 K N -3.202 117.176 120.400 -0.037 0.000 2.148 44 K HA -0.325 4.080 4.320 0.142 0.000 0.204 44 K C 1.525 178.147 176.600 0.037 0.000 1.050 44 K CA 2.861 59.180 56.287 0.053 0.000 0.942 44 K CB -0.129 32.384 32.500 0.022 0.000 0.724 44 K HN 0.253 8.396 8.250 -0.178 0.000 0.446 45 D N -2.604 117.805 120.400 0.014 0.000 2.084 45 D HA -0.177 4.475 4.640 0.022 0.000 0.196 45 D C 0.785 177.114 176.300 0.048 0.000 0.985 45 D CA 2.235 56.250 54.000 0.026 0.000 0.826 45 D CB 0.737 41.550 40.800 0.021 0.000 0.978 45 D HN -0.581 7.845 8.370 -0.021 -0.069 0.456 46 G N -3.916 104.932 108.800 0.081 0.000 2.330 46 G HA2 -0.258 3.788 3.960 0.144 0.000 0.125 46 G HA3 -0.258 3.746 3.960 0.074 0.000 0.125 46 G C -1.260 173.727 174.900 0.145 0.000 1.060 46 G CA -0.513 44.654 45.100 0.111 0.000 0.743 46 G HN -0.179 8.518 8.290 0.082 -0.358 0.480 47 K N -0.882 119.619 120.400 0.169 0.000 2.393 47 K HA 0.247 4.651 4.320 0.140 0.000 0.241 47 K C -1.569 175.159 176.600 0.214 0.000 1.055 47 K CA -1.634 54.750 56.287 0.162 0.000 0.951 47 K CB 2.325 34.895 32.500 0.116 0.000 1.285 47 K HN -0.382 8.375 8.250 0.161 -0.410 0.500 48 E N -0.382 119.892 120.200 0.123 0.000 2.141 48 E HA 0.358 4.808 4.350 -0.048 -0.129 0.259 48 E C -1.059 175.504 176.600 -0.061 0.000 0.883 48 E CA -0.978 55.431 56.400 0.015 0.000 0.744 48 E CB 1.274 30.993 29.700 0.032 0.000 1.150 48 E HN 0.149 8.566 8.360 0.096 0.000 0.420 49 K N 5.505 125.818 120.400 -0.146 0.000 2.156 49 K HA 0.199 4.411 4.320 -0.179 0.000 0.271 49 K C -1.587 174.841 176.600 -0.287 0.000 0.995 49 K CA -1.656 54.471 56.287 -0.266 0.000 0.890 49 K CB 2.072 34.197 32.500 -0.625 0.000 1.073 49 K HN 0.562 8.721 8.250 -0.153 0.000 0.454 50 E N 7.205 127.279 120.200 -0.209 0.000 2.115 50 E HA 0.242 4.494 4.350 -0.164 0.000 0.282 50 E C -0.984 175.523 176.600 -0.155 0.000 0.987 50 E CA -0.704 55.600 56.400 -0.160 0.000 0.797 50 E CB 0.725 30.365 29.700 -0.101 0.000 1.086 50 E HN 0.345 8.599 8.360 -0.176 0.000 0.397 51 L N 2.809 123.953 121.223 -0.132 0.000 2.445 51 L HA 0.610 4.917 4.340 -0.055 0.000 0.262 51 L C -2.030 174.844 176.870 0.006 0.000 0.974 51 L CA -0.914 53.887 54.840 -0.064 0.000 0.822 51 L CB 3.229 45.233 42.059 -0.091 0.000 1.339 51 L HN 0.019 8.170 8.230 -0.130 0.000 0.409 52 E N 1.490 121.707 120.200 0.028 0.000 2.220 52 E HA 0.468 4.985 4.350 -0.079 -0.214 0.256 52 E C -1.372 175.271 176.600 0.071 0.000 0.881 52 E CA -1.958 54.434 56.400 -0.013 0.000 0.766 52 E CB 0.902 30.568 29.700 -0.057 0.000 1.187 52 E HN 0.061 8.438 8.360 0.028 0.000 0.419 53 F N 1.205 121.157 119.950 0.003 0.000 2.443 53 F HA 0.492 5.050 4.527 0.052 0.000 0.335 53 F C -1.189 174.674 175.800 0.105 0.000 1.104 53 F CA -1.938 56.084 58.000 0.036 0.000 1.013 53 F CB 1.437 40.419 39.000 -0.030 0.000 1.136 53 F HN -0.071 8.032 8.300 -0.327 0.000 0.470 54 T N -0.588 114.095 114.554 0.215 0.000 2.799 54 T HA 0.784 5.446 4.350 0.094 -0.255 0.286 54 T C -0.619 174.288 174.700 0.346 0.000 0.973 54 T CA -2.055 60.155 62.100 0.184 0.000 1.035 54 T CB 1.214 70.152 68.868 0.118 0.000 0.932 54 T HN 0.104 8.499 8.240 0.259 0.000 0.469 55 A N 5.170 128.234 122.820 0.406 0.000 2.350 55 A HA 0.322 4.947 4.320 0.508 0.000 0.324 55 A C -0.375 177.470 177.584 0.436 0.000 1.118 55 A CA -1.824 50.512 52.037 0.498 0.000 0.783 55 A CB 3.037 22.393 19.000 0.593 0.000 1.236 55 A HN 0.405 8.778 8.150 0.373 0.000 0.457 56 Q N 2.034 122.047 119.800 0.356 0.000 2.124 56 Q HA -0.232 4.264 4.340 0.259 0.000 0.202 56 Q C -0.245 175.982 176.000 0.378 0.000 0.977 56 Q CA 2.421 58.400 55.803 0.293 0.000 0.850 56 Q CB 0.381 29.234 28.738 0.193 0.000 0.901 56 Q HN 0.592 9.067 8.270 0.343 0.000 0.429 57 K N -2.160 118.450 120.400 0.350 0.000 2.238 57 K HA 0.061 4.553 4.320 0.285 0.000 0.239 57 K C -1.159 175.485 176.600 0.073 0.000 0.987 57 K CA -1.423 55.009 56.287 0.242 0.000 0.857 57 K CB 1.012 33.606 32.500 0.157 0.000 1.154 57 K HN -0.553 7.891 8.250 0.345 0.013 0.439 58 N N 0.465 118.959 118.700 -0.343 0.000 2.422 58 N HA -0.071 4.465 4.740 -0.341 0.000 0.264 58 N C 0.788 176.244 175.510 -0.089 0.000 1.063 58 N CA 0.257 53.037 53.050 -0.449 0.000 0.959 58 N CB 0.702 38.728 38.487 -0.768 0.000 1.087 58 N HN -0.022 8.179 8.380 -0.297 0.000 0.483 59 L N 2.277 123.489 121.223 -0.019 0.000 2.657 59 L HA 0.314 4.679 4.340 0.042 0.000 0.240 59 L C -0.546 176.296 176.870 -0.047 0.000 1.151 59 L CA -1.451 53.370 54.840 -0.032 0.000 0.831 59 L CB 0.546 42.541 42.059 -0.107 0.000 1.539 59 L HN 0.023 8.283 8.230 0.050 0.000 0.511 60 R N 1.106 121.593 120.500 -0.022 0.000 2.288 60 R HA -0.052 4.286 4.340 -0.004 0.000 0.330 60 R C -0.199 176.078 176.300 -0.038 0.000 1.069 60 R CA -0.019 56.075 56.100 -0.010 0.000 0.941 60 R CB -0.238 30.076 30.300 0.023 0.000 0.998 60 R HN 0.004 8.624 8.270 0.011 -0.343 0.452 61 K N 5.251 125.637 120.400 -0.024 0.000 2.168 61 K HA -0.006 4.291 4.320 -0.037 0.000 0.258 61 K C -0.069 176.505 176.600 -0.043 0.000 1.010 61 K CA 0.016 56.288 56.287 -0.025 0.000 0.929 61 K CB 0.182 32.683 32.500 0.002 0.000 0.998 61 K HN 0.278 8.521 8.250 -0.011 0.000 0.479 62 E N -3.675 116.480 120.200 -0.075 0.000 3.799 62 E HA -0.512 3.749 4.350 -0.148 0.000 0.320 62 E C -1.832 174.656 176.600 -0.187 0.000 0.760 62 E CA 1.238 57.567 56.400 -0.118 0.000 1.153 62 E CB -0.857 28.806 29.700 -0.062 0.000 1.589 62 E HN 0.326 8.645 8.360 -0.069 0.000 0.448 63 A N -3.085 119.649 122.820 -0.143 0.000 2.264 63 A HA 0.091 4.390 4.320 -0.035 0.000 0.304 63 A C -1.126 176.338 177.584 -0.200 0.000 1.100 63 A CA -0.693 51.289 52.037 -0.091 0.000 0.839 63 A CB 1.944 20.960 19.000 0.026 0.000 1.121 63 A HN -0.871 7.121 8.150 -0.103 0.096 0.496 64 F N -1.911 118.083 119.950 0.074 0.000 2.350 64 F HA 0.416 5.175 4.527 0.117 -0.162 0.365 64 F C -0.590 175.283 175.800 0.122 0.000 1.122 64 F CA -0.716 57.349 58.000 0.109 0.000 1.139 64 F CB 0.569 39.637 39.000 0.114 0.000 1.220 64 F HN 0.144 8.678 8.300 0.390 0.000 0.499 65 L N 4.389 125.746 121.223 0.223 0.000 2.272 65 L HA 0.531 5.116 4.340 0.178 -0.139 0.289 65 L C -1.210 175.754 176.870 0.156 0.000 1.032 65 L CA -1.473 53.458 54.840 0.152 0.000 0.810 65 L CB 2.779 44.849 42.059 0.019 0.000 1.205 65 L HN 0.941 9.175 8.230 0.185 0.107 0.422 66 R N 6.247 126.840 120.500 0.155 0.000 2.220 66 R HA 0.128 4.587 4.340 -0.014 -0.127 0.340 66 R C -0.848 175.490 176.300 0.064 0.000 1.076 66 R CA -0.660 55.476 56.100 0.061 0.000 0.920 66 R CB -0.129 30.208 30.300 0.063 0.000 1.062 66 R HN 0.843 9.222 8.270 0.183 0.000 0.469 67 V N 5.827 125.750 119.914 0.016 0.000 2.383 67 V HA 0.064 4.260 4.120 0.125 0.000 0.275 67 V C -1.065 175.112 176.094 0.137 0.000 1.036 67 V CA -0.724 61.603 62.300 0.046 0.000 0.889 67 V CB 0.983 32.736 31.823 -0.117 0.000 0.985 67 V HN 0.414 8.596 8.190 -0.013 0.000 0.459 68 Y N 8.934 129.282 120.300 0.080 0.000 2.397 68 Y HA 0.335 5.096 4.550 0.064 -0.172 0.335 68 Y C -2.006 174.006 175.900 0.187 0.000 1.213 68 Y CA -0.757 57.397 58.100 0.091 0.000 1.391 68 Y CB 1.690 40.176 38.460 0.044 0.000 1.293 68 Y HN 0.176 8.668 8.280 0.353 0.000 0.557 69 H N 7.244 125.905 119.070 -0.683 0.000 2.865 69 H HA 0.984 5.403 4.556 -0.729 -0.300 0.362 69 H C -1.684 173.300 175.328 -0.573 0.000 1.114 69 H CA -1.628 54.060 56.048 -0.600 0.000 1.208 69 H CB 3.924 33.696 29.762 0.016 0.000 1.727 69 H HN 0.580 8.657 8.280 -0.213 0.075 0.534 70 S N 5.144 120.258 115.700 -0.977 0.000 2.546 70 S HA 0.431 4.724 4.470 -0.295 0.000 0.274 70 S C -0.571 173.723 174.600 -0.509 0.000 1.121 70 S CA -1.288 56.615 58.200 -0.494 0.000 0.887 70 S CB 3.657 66.776 63.200 -0.136 0.000 1.094 70 S HN 0.356 7.894 8.310 -1.107 0.108 0.474 71 D N 3.918 124.170 120.400 -0.247 0.000 2.149 71 D HA -0.309 4.234 4.640 -0.161 0.000 0.198 71 D C 0.655 176.891 176.300 -0.107 0.000 0.990 71 D CA 2.674 56.589 54.000 -0.142 0.000 0.839 71 D CB -0.457 40.325 40.800 -0.031 0.000 0.948 71 D HN 0.566 8.853 8.370 -0.139 0.000 0.460 72 K N -1.980 118.374 120.400 -0.077 0.000 2.439 72 K HA -0.058 4.247 4.320 -0.024 0.000 0.197 72 K C 0.346 176.927 176.600 -0.032 0.000 1.041 72 K CA 0.802 57.068 56.287 -0.034 0.000 0.970 72 K CB 0.187 32.682 32.500 -0.008 0.000 0.773 72 K HN -0.158 8.024 8.250 -0.075 0.023 0.479 73 K N -2.891 117.469 120.400 -0.067 0.000 2.618 73 K HA 0.090 4.402 4.320 -0.014 0.000 0.205 73 K C -0.030 176.524 176.600 -0.076 0.000 1.445 73 K CA -0.321 55.946 56.287 -0.034 0.000 1.034 73 K CB 1.819 34.333 32.500 0.023 0.000 1.209 73 K HN -0.613 7.518 8.250 -0.127 0.043 0.627 74 G N 0.889 109.561 108.800 -0.214 0.000 5.206 74 G HA2 -0.487 3.209 3.960 -0.488 0.000 0.328 74 G HA3 -0.487 3.426 3.960 -0.078 0.000 0.328 74 G C -2.233 172.506 174.900 -0.268 0.000 1.382 74 G CA 1.851 46.796 45.100 -0.258 0.000 0.994 74 G HN 0.365 8.494 8.290 -0.269 0.000 0.800 75 V N 1.030 120.904 119.914 -0.066 0.000 2.823 75 V HA 0.569 4.779 4.120 -0.139 -0.173 0.312 75 V C -0.580 175.631 176.094 0.195 0.000 1.072 75 V CA -1.461 60.848 62.300 0.016 0.000 0.937 75 V CB 3.593 35.465 31.823 0.080 0.000 1.013 75 V HN -0.281 7.876 8.190 -0.003 0.032 0.430 76 S N 3.969 119.908 115.700 0.398 0.000 4.428 76 S HA 0.049 4.677 4.470 0.264 0.000 0.199 76 S C -1.228 173.512 174.600 0.234 0.000 1.156 76 S CA 0.306 58.709 58.200 0.339 0.000 1.134 76 S CB 1.694 65.083 63.200 0.314 0.000 1.531 76 S HN 0.428 9.051 8.310 0.522 0.000 0.551 77 A N 1.120 124.077 122.820 0.228 0.000 2.312 77 A HA 0.375 4.502 4.320 -0.322 0.000 0.328 77 A C -2.002 175.642 177.584 0.101 0.000 1.158 77 A CA -0.371 51.612 52.037 -0.090 0.000 0.821 77 A CB 0.977 19.809 19.000 -0.280 0.000 1.170 77 A HN -0.343 8.120 8.150 0.520 0.000 0.490 78 W N -2.323 118.953 121.300 -0.040 0.000 3.275 78 W HA 0.709 5.472 4.660 -0.041 -0.128 0.306 78 W C -2.322 174.160 176.519 -0.063 0.000 1.259 78 W CA -1.269 56.028 57.345 -0.079 0.000 1.194 78 W CB 1.787 31.110 29.460 -0.229 0.000 1.375 78 W HN -0.115 7.663 8.180 -0.671 0.000 0.564 79 E N 0.395 120.760 120.200 0.275 0.000 2.317 79 E HA 0.402 4.842 4.350 0.150 0.000 0.270 79 E C -1.482 175.262 176.600 0.241 0.000 0.885 79 E CA -1.285 55.229 56.400 0.191 0.000 0.760 79 E CB 4.202 33.949 29.700 0.078 0.000 1.227 79 E HN 0.274 8.794 8.360 0.266 0.000 0.434 80 E N 2.305 122.633 120.200 0.214 0.000 2.115 80 E HA -0.010 4.452 4.350 0.188 0.000 0.282 80 E C -0.722 175.970 176.600 0.152 0.000 0.987 80 E CA 0.076 56.587 56.400 0.184 0.000 0.797 80 E CB 0.344 30.145 29.700 0.168 0.000 1.086 80 E HN 0.274 8.743 8.360 0.181 0.000 0.397 81 V N -1.261 118.763 119.914 0.183 0.000 3.156 81 V HA 0.580 4.875 4.120 0.133 -0.095 0.311 81 V C -1.901 174.337 176.094 0.240 0.000 1.208 81 V CA -3.237 59.167 62.300 0.173 0.000 1.063 81 V CB 4.135 36.051 31.823 0.155 0.000 1.098 81 V HN 0.744 8.961 8.190 0.214 0.102 0.452 82 K N -0.689 119.821 120.400 0.182 0.000 2.295 82 K HA 0.407 5.035 4.320 0.513 0.000 0.239 82 K C 0.792 177.367 176.600 -0.042 0.000 0.991 82 K CA -2.116 54.304 56.287 0.223 0.000 0.845 82 K CB 3.486 36.079 32.500 0.155 0.000 1.197 82 K HN 0.109 8.677 8.250 0.117 -0.248 0.441 83 K N 0.820 121.035 120.400 -0.308 0.000 2.280 83 K HA -0.348 3.529 4.320 -0.739 0.000 0.202 83 K C 0.142 176.592 176.600 -0.250 0.000 1.047 83 K CA 2.541 58.483 56.287 -0.575 0.000 0.942 83 K CB -0.939 31.134 32.500 -0.711 0.000 0.739 83 K HN 0.649 8.845 8.250 -0.090 0.000 0.457 84 D N -2.897 117.432 120.400 -0.117 0.000 2.183 84 D HA -0.122 4.471 4.640 -0.079 0.000 0.203 84 D C 1.013 177.280 176.300 -0.055 0.000 0.969 84 D CA 2.012 55.971 54.000 -0.067 0.000 0.842 84 D CB -0.297 40.489 40.800 -0.023 0.000 0.957 84 D HN -0.090 8.198 8.370 -0.072 0.038 0.484 85 E N -2.258 117.918 120.200 -0.039 0.000 2.230 85 E HA -0.127 4.217 4.350 -0.011 0.000 0.192 85 E C 0.712 177.294 176.600 -0.030 0.000 0.987 85 E CA 0.536 56.927 56.400 -0.015 0.000 0.841 85 E CB 0.578 30.291 29.700 0.021 0.000 0.783 85 E HN -0.488 7.742 8.360 -0.035 0.109 0.481 86 L N 0.944 122.120 121.223 -0.078 0.000 2.436 86 L HA 0.019 4.331 4.340 -0.047 0.000 0.265 86 L C -2.069 174.727 176.870 -0.124 0.000 1.168 86 L CA -1.786 52.988 54.840 -0.110 0.000 0.815 86 L CB -0.417 41.510 42.059 -0.220 0.000 1.109 86 L HN -0.846 7.206 8.230 -0.111 0.111 0.462 87 P HA 0.010 4.385 4.420 -0.076 0.000 0.268 87 P C 0.083 177.301 177.300 -0.137 0.000 1.205 87 P CA -0.300 62.737 63.100 -0.106 0.000 0.771 87 P CB 0.707 32.353 31.700 -0.090 0.000 0.858 88 A N 4.938 127.696 122.820 -0.103 0.000 2.024 88 A HA -0.283 3.962 4.320 -0.124 0.000 0.220 88 A C 1.987 179.502 177.584 -0.115 0.000 1.164 88 A CA 2.820 54.795 52.037 -0.104 0.000 0.643 88 A CB -0.334 18.628 19.000 -0.064 0.000 0.806 88 A HN 0.525 8.628 8.150 -0.078 0.000 0.451 89 K N -1.442 118.895 120.400 -0.106 0.000 2.211 89 K HA -0.249 4.228 4.320 -0.085 -0.208 0.204 89 K C 1.924 178.434 176.600 -0.151 0.000 1.047 89 K CA 1.943 58.167 56.287 -0.105 0.000 0.935 89 K CB -0.774 31.676 32.500 -0.084 0.000 0.728 89 K HN 0.043 8.208 8.250 -0.093 0.029 0.452 90 V N -1.088 118.700 119.914 -0.211 0.000 2.407 90 V HA -0.459 3.491 4.120 -0.283 0.000 0.248 90 V C 1.474 177.429 176.094 -0.232 0.000 1.055 90 V CA 4.272 66.404 62.300 -0.280 0.000 1.049 90 V CB -0.577 31.005 31.823 -0.403 0.000 0.662 90 V HN 0.116 8.041 8.190 -0.210 0.139 0.455 91 K N -0.362 119.913 120.400 -0.208 0.000 2.155 91 K HA -0.173 4.197 4.320 -0.192 -0.166 0.203 91 K C 1.118 177.613 176.600 -0.176 0.000 1.052 91 K CA 2.532 58.705 56.287 -0.189 0.000 0.948 91 K CB -0.129 32.265 32.500 -0.178 0.000 0.728 91 K HN -0.503 7.518 8.250 -0.202 0.108 0.448 92 E N -3.647 116.463 120.200 -0.151 0.000 2.482 92 E HA -0.181 4.080 4.350 -0.149 0.000 0.196 92 E C 1.178 177.713 176.600 -0.110 0.000 1.047 92 E CA 1.518 57.843 56.400 -0.125 0.000 0.869 92 E CB 0.091 29.741 29.700 -0.082 0.000 0.836 92 E HN -0.659 7.500 8.360 -0.143 0.115 0.520 93 K N -0.527 119.797 120.400 -0.128 0.000 2.102 93 K HA 0.037 4.305 4.320 -0.088 0.000 0.206 93 K C 0.257 176.774 176.600 -0.139 0.000 1.031 93 K CA 0.973 57.189 56.287 -0.118 0.000 0.962 93 K CB 1.164 33.587 32.500 -0.129 0.000 0.811 93 K HN -0.526 7.446 8.250 -0.150 0.188 0.453 94 L N -0.850 120.266 121.223 -0.180 0.000 2.362 94 L HA 0.183 4.420 4.340 -0.171 0.000 0.275 94 L C -0.511 176.262 176.870 -0.161 0.000 0.998 94 L CA -0.468 54.254 54.840 -0.196 0.000 0.820 94 L CB 1.667 43.541 42.059 -0.309 0.000 1.270 94 L HN 0.023 8.138 8.230 -0.191 0.000 0.415 95 G N 1.842 110.563 108.800 -0.132 0.000 2.138 95 G HA2 -0.343 3.563 3.960 -0.089 0.000 0.193 95 G HA3 -0.343 3.550 3.960 -0.112 0.000 0.193 95 G C -0.693 174.126 174.900 -0.136 0.000 0.998 95 G CA -0.245 44.787 45.100 -0.114 0.000 0.668 95 G HN 0.319 8.534 8.290 -0.124 0.000 0.516 96 V N 0.131 119.962 119.914 -0.138 0.000 2.715 96 V HA -0.102 3.870 4.120 -0.246 0.000 0.299 96 V C 0.180 176.198 176.094 -0.127 0.000 1.054 96 V CA 0.585 62.786 62.300 -0.166 0.000 1.077 96 V CB 0.546 32.292 31.823 -0.128 0.000 0.972 96 V HN -0.445 7.672 8.190 -0.121 0.000 0.484 97 K N 5.572 125.879 120.400 -0.155 0.000 2.295 97 K HA 0.321 4.610 4.320 -0.051 0.000 0.239 97 K C -0.755 175.839 176.600 -0.010 0.000 0.991 97 K CA -1.247 54.995 56.287 -0.074 0.000 0.845 97 K CB 1.450 33.906 32.500 -0.072 0.000 1.197 97 K HN -0.274 7.817 8.250 -0.264 0.000 0.441 98 L N -2.859 118.378 121.223 0.024 0.000 2.479 98 L HA -0.050 4.345 4.340 0.091 0.000 0.248 98 L C 0.533 177.461 176.870 0.096 0.000 1.205 98 L CA 0.242 55.123 54.840 0.068 0.000 0.817 98 L CB 0.221 42.312 42.059 0.053 0.000 1.162 98 L HN -0.101 8.135 8.230 0.010 0.000 0.486 99 E N -4.052 116.223 120.200 0.125 0.000 3.370 99 E HA -0.478 3.954 4.350 0.138 0.000 0.291 99 E C -0.311 176.383 176.600 0.158 0.000 0.916 99 E CA 1.329 57.806 56.400 0.128 0.000 0.981 99 E CB -0.370 29.378 29.700 0.079 0.000 1.498 99 E HN 0.418 8.859 8.360 0.135 0.000 0.452 100 H N -1.412 117.678 119.070 0.033 0.000 2.551 100 H HA -0.085 4.466 4.556 -0.008 0.000 0.266 100 H C -0.221 175.071 175.328 -0.061 0.000 0.977 100 H CA 0.718 56.745 56.048 -0.036 0.000 1.163 100 H CB -0.130 29.566 29.762 -0.110 0.000 1.381 100 H HN 0.028 8.372 8.280 0.209 0.061 0.581 101 H N -1.471 117.625 119.070 0.044 0.000 2.566 101 H HA -0.008 4.533 4.556 -0.026 0.000 0.280 101 H C -0.579 174.805 175.328 0.092 0.000 1.042 101 H CA -0.257 55.816 56.048 0.042 0.000 1.168 101 H CB -1.214 28.598 29.762 0.084 0.000 1.340 101 H HN -0.212 8.149 8.280 0.216 0.049 0.597 102 H N 2.611 121.687 119.070 0.009 0.000 3.276 102 H HA -0.277 4.253 4.556 -0.044 0.000 0.247 102 H C -0.862 174.435 175.328 -0.052 0.000 0.991 102 H CA 1.023 57.044 56.048 -0.045 0.000 1.431 102 H CB -1.071 28.643 29.762 -0.080 0.000 1.548 102 H HN -0.335 7.901 8.280 0.127 0.120 0.513 103 H N 2.973 121.783 119.070 -0.433 0.000 2.996 103 H HA 0.154 4.396 4.556 -0.523 0.000 0.368 103 H C -1.419 173.702 175.328 -0.345 0.000 1.185 103 H CA -0.904 54.905 56.048 -0.398 0.000 1.160 103 H CB 0.777 30.446 29.762 -0.155 0.000 1.820 103 H HN 0.407 8.398 8.280 -0.483 0.000 0.547 104 H N 0.885 119.865 119.070 -0.150 0.000 2.771 104 H HA -0.055 4.380 4.556 -0.200 0.000 0.364 104 H C -0.008 175.322 175.328 0.003 0.000 1.133 104 H CA 0.104 56.080 56.048 -0.119 0.000 1.423 104 H CB 0.567 30.300 29.762 -0.049 0.000 1.425 104 H HN 0.273 8.315 8.280 -0.398 0.000 0.606 105 H N 0.000 119.083 119.070 0.022 0.000 2.539 105 H HA 0.000 4.614 4.556 0.097 0.000 0.296 105 H CA 0.000 56.064 56.048 0.026 0.000 1.023 105 H CB 0.000 29.739 29.762 -0.038 0.000 1.292 105 H HN 0.000 8.375 8.280 0.158 0.000 0.496