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 2jr1_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNVKQKSEIT ALVKEVTPPR KAPSKAKREA PIKYWLPHSG ATWSGRGKIP DATA SEQUENCE KPFEAWIGTA AYTAWKAKHP DEKFPAFPG 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 F HA 0.000 4.530 4.527 0.004 0.000 0.279 1 F C 0.000 175.811 175.800 0.019 0.000 0.967 1 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 1 F CB 0.000 39.004 39.000 0.007 0.000 1.145 2 N N 1.837 120.703 118.700 0.278 0.000 2.062 2 N HA -0.207 4.652 4.740 0.198 0.000 0.191 2 N C -0.320 175.401 175.510 0.351 0.000 1.042 2 N CA 2.444 55.646 53.050 0.253 0.000 0.845 2 N CB 0.301 38.925 38.487 0.229 0.000 1.024 2 N HN 0.075 8.662 8.380 0.345 0.000 0.424 3 V N 0.676 120.770 119.914 0.300 0.000 2.405 3 V HA 0.007 4.393 4.120 0.443 0.000 0.264 3 V C -1.676 174.529 176.094 0.185 0.000 1.048 3 V CA 0.291 62.745 62.300 0.256 0.000 0.966 3 V CB -0.493 31.366 31.823 0.060 0.000 1.015 3 V HN -0.556 7.780 8.190 0.243 0.000 0.477 4 K N 8.863 129.388 120.400 0.209 0.000 2.635 4 K HA 0.200 4.584 4.320 0.107 0.000 0.266 4 K C -1.542 175.154 176.600 0.159 0.000 1.033 4 K CA -0.939 55.440 56.287 0.153 0.000 0.919 4 K CB 2.265 34.858 32.500 0.156 0.000 1.289 4 K HN 0.675 9.458 8.250 0.252 -0.382 0.463 5 Q N 4.040 123.921 119.800 0.135 0.000 2.471 5 Q HA -0.089 4.353 4.340 0.170 0.000 0.223 5 Q C 0.126 176.205 176.000 0.131 0.000 1.045 5 Q CA 0.147 56.035 55.803 0.141 0.000 0.956 5 Q CB 1.117 29.925 28.738 0.118 0.000 1.249 5 Q HN 0.141 8.479 8.270 0.112 0.000 0.549 6 K N 1.208 121.692 120.400 0.140 0.000 2.138 6 K HA 0.052 4.447 4.320 0.125 0.000 0.251 6 K C -0.857 175.803 176.600 0.099 0.000 1.015 6 K CA -0.227 56.137 56.287 0.129 0.000 0.917 6 K CB 0.862 33.456 32.500 0.156 0.000 1.021 6 K HN 0.250 8.591 8.250 0.152 0.000 0.485 7 S N -0.354 115.391 115.700 0.074 0.000 2.706 7 S HA 0.165 4.662 4.470 0.046 0.000 0.270 7 S C -1.770 172.842 174.600 0.020 0.000 1.163 7 S CA -0.190 58.041 58.200 0.052 0.000 1.042 7 S CB 2.135 65.376 63.200 0.068 0.000 1.079 7 S HN -0.122 8.232 8.310 0.074 0.000 0.474 8 E N 5.391 125.578 120.200 -0.021 0.000 2.114 8 E HA 0.550 5.089 4.350 -0.035 -0.211 0.266 8 E C -0.979 175.599 176.600 -0.036 0.000 0.896 8 E CA -1.148 55.221 56.400 -0.053 0.000 0.750 8 E CB 1.561 31.179 29.700 -0.136 0.000 1.121 8 E HN 0.137 8.484 8.360 -0.021 0.000 0.413 9 I N 6.200 126.760 120.570 -0.017 0.000 2.530 9 I HA 0.270 4.434 4.170 -0.010 0.000 0.297 9 I C -0.098 176.011 176.117 -0.013 0.000 1.011 9 I CA -2.409 58.886 61.300 -0.007 0.000 1.107 9 I CB 2.181 40.188 38.000 0.011 0.000 1.285 9 I HN 0.786 8.990 8.210 -0.009 0.000 0.436 10 T N 6.302 120.848 114.554 -0.013 0.000 2.828 10 T HA 0.067 4.401 4.350 -0.026 0.000 0.290 10 T C -0.489 174.205 174.700 -0.009 0.000 1.019 10 T CA 0.243 62.333 62.100 -0.017 0.000 1.031 10 T CB 0.631 69.489 68.868 -0.017 0.000 1.001 10 T HN -0.033 8.202 8.240 -0.009 0.000 0.531 11 A N 3.125 125.936 122.820 -0.014 0.000 2.483 11 A HA -0.038 4.425 4.320 -0.002 -0.145 0.238 11 A C -1.197 176.386 177.584 -0.002 0.000 1.070 11 A CA 0.356 52.388 52.037 -0.008 0.000 0.770 11 A CB 0.837 19.826 19.000 -0.018 0.000 1.008 11 A HN 0.233 8.370 8.150 -0.022 0.000 0.497 12 L N 1.642 122.868 121.223 0.004 0.000 2.371 12 L HA 0.427 4.769 4.340 0.003 0.000 0.262 12 L C -1.679 175.195 176.870 0.008 0.000 1.006 12 L CA -1.119 53.724 54.840 0.006 0.000 0.818 12 L CB 4.836 46.901 42.059 0.011 0.000 1.354 12 L HN 0.330 8.564 8.230 0.007 0.000 0.415 13 V N -1.066 118.852 119.914 0.006 0.000 2.740 13 V HA -0.046 4.179 4.120 0.006 -0.102 0.303 13 V C -0.541 175.559 176.094 0.010 0.000 1.054 13 V CA -0.236 62.068 62.300 0.007 0.000 1.106 13 V CB 0.817 32.643 31.823 0.004 0.000 0.957 13 V HN -0.076 8.117 8.190 0.005 0.000 0.486 14 K N 6.100 126.507 120.400 0.011 0.000 2.326 14 K HA -0.052 4.278 4.320 0.018 0.000 0.275 14 K C 0.100 176.706 176.600 0.011 0.000 1.018 14 K CA -0.439 55.856 56.287 0.014 0.000 0.962 14 K CB 1.422 33.931 32.500 0.015 0.000 0.953 14 K HN 0.232 8.488 8.250 0.010 0.000 0.475 15 E N 5.753 125.959 120.200 0.011 0.000 2.265 15 E HA -0.110 4.244 4.350 0.006 0.000 0.272 15 E C -1.722 174.881 176.600 0.005 0.000 1.067 15 E CA 0.514 56.918 56.400 0.007 0.000 0.900 15 E CB -1.165 28.539 29.700 0.006 0.000 1.017 15 E HN 0.378 8.746 8.360 0.014 0.000 0.431 16 V N 5.198 125.114 119.914 0.004 0.000 2.932 16 V HA 0.244 4.365 4.120 0.002 0.000 0.307 16 V C 0.786 176.881 176.094 0.002 0.000 1.147 16 V CA -1.307 60.994 62.300 0.003 0.000 0.951 16 V CB 2.661 34.486 31.823 0.003 0.000 1.031 16 V HN -0.463 7.729 8.190 0.004 0.000 0.426 17 T N 5.105 119.660 114.554 0.000 0.000 2.652 17 T HA -0.050 4.300 4.350 0.000 0.000 0.267 17 T C -0.883 173.818 174.700 0.001 0.000 1.039 17 T CA 2.688 64.788 62.100 0.000 0.000 1.153 17 T CB -0.882 67.986 68.868 -0.001 0.000 0.863 17 T HN 0.284 8.524 8.240 -0.000 0.000 0.428 18 P HA 0.262 4.683 4.420 0.001 0.000 0.276 18 P C -1.978 175.323 177.300 0.002 0.000 1.252 18 P CA -2.009 61.091 63.100 0.001 0.000 0.802 18 P CB -0.732 30.969 31.700 0.001 0.000 1.035 19 P HA 0.038 4.460 4.420 0.002 0.000 0.235 19 P C -1.423 175.878 177.300 0.002 0.000 1.765 19 P CA -0.035 63.066 63.100 0.002 0.000 1.034 19 P CB -1.466 30.235 31.700 0.002 0.000 1.984 20 R N 2.693 123.194 120.500 0.002 0.000 2.467 20 R HA 0.169 4.510 4.340 0.002 0.000 0.299 20 R C -1.202 175.100 176.300 0.003 0.000 1.120 20 R CA -0.237 55.865 56.100 0.002 0.000 0.940 20 R CB 1.115 31.416 30.300 0.002 0.000 1.161 20 R HN 0.002 8.176 8.270 0.002 0.097 0.506 21 K N 6.187 126.589 120.400 0.003 0.000 2.250 21 K HA 0.135 4.458 4.320 0.004 0.000 0.280 21 K C -0.151 176.451 176.600 0.003 0.000 1.098 21 K CA -1.371 54.918 56.287 0.003 0.000 0.916 21 K CB -0.759 31.742 32.500 0.003 0.000 1.209 21 K HN 0.305 8.556 8.250 0.002 0.000 0.461 22 A N 6.910 129.733 122.820 0.005 0.000 2.440 22 A HA 0.199 4.521 4.320 0.003 0.000 0.251 22 A C -1.225 176.362 177.584 0.005 0.000 1.089 22 A CA -2.056 49.984 52.037 0.005 0.000 0.779 22 A CB -0.309 18.696 19.000 0.008 0.000 1.022 22 A HN 0.265 8.419 8.150 0.006 0.000 0.492 23 P HA 0.077 4.497 4.420 0.000 0.000 0.244 23 P C -1.694 175.605 177.300 -0.000 0.000 1.769 23 P CA -0.694 62.406 63.100 -0.001 0.000 1.102 23 P CB -1.485 30.212 31.700 -0.004 0.000 1.937 24 S N 2.416 118.120 115.700 0.006 0.000 2.528 24 S HA -0.066 4.412 4.470 0.013 0.000 0.277 24 S C 0.443 175.045 174.600 0.003 0.000 1.297 24 S CA -0.962 57.246 58.200 0.012 0.000 1.052 24 S CB 0.689 63.906 63.200 0.028 0.000 0.917 24 S HN -0.079 8.165 8.310 0.008 0.071 0.492 25 K N 7.084 127.478 120.400 -0.009 0.000 2.110 25 K HA -0.039 4.262 4.320 -0.031 0.000 0.260 25 K C -1.058 175.529 176.600 -0.021 0.000 1.126 25 K CA -0.815 55.453 56.287 -0.033 0.000 1.005 25 K CB -1.264 31.195 32.500 -0.069 0.000 1.336 25 K HN 0.556 8.802 8.250 -0.007 0.000 0.369 26 A N 6.083 128.903 122.820 -0.000 0.000 2.260 26 A HA 0.551 5.135 4.320 0.063 -0.226 0.308 26 A C -0.952 176.637 177.584 0.009 0.000 1.254 26 A CA -1.390 50.664 52.037 0.027 0.000 0.874 26 A CB 1.494 20.514 19.000 0.033 0.000 1.153 26 A HN -0.049 8.066 8.150 -0.003 0.033 0.527 27 K N 4.579 124.993 120.400 0.025 0.000 2.426 27 K HA 0.441 4.755 4.320 -0.009 0.000 0.254 27 K C -1.234 175.394 176.600 0.047 0.000 0.936 27 K CA -0.751 55.539 56.287 0.005 0.000 0.801 27 K CB 3.583 36.056 32.500 -0.046 0.000 1.139 27 K HN 0.411 8.701 8.250 0.067 0.000 0.424 28 R N 5.019 125.537 120.500 0.030 0.000 2.412 28 R HA 0.560 5.162 4.340 0.065 -0.223 0.304 28 R C -1.530 174.790 176.300 0.034 0.000 1.066 28 R CA -1.070 55.058 56.100 0.046 0.000 0.923 28 R CB 1.856 32.182 30.300 0.043 0.000 1.156 28 R HN 0.050 8.325 8.270 0.008 0.000 0.513 29 E N 3.656 123.883 120.200 0.045 0.000 2.314 29 E HA 0.612 5.148 4.350 0.012 -0.179 0.272 29 E C -1.548 175.096 176.600 0.073 0.000 0.884 29 E CA -1.265 55.154 56.400 0.031 0.000 0.753 29 E CB 4.971 34.671 29.700 -0.000 0.000 1.213 29 E HN -0.319 8.080 8.360 0.065 0.000 0.432 30 A N 3.777 126.644 122.820 0.078 0.000 2.269 30 A HA 0.412 4.833 4.320 0.150 -0.012 0.302 30 A C -1.963 175.684 177.584 0.105 0.000 1.266 30 A CA -2.745 49.361 52.037 0.116 0.000 0.894 30 A CB -0.917 18.159 19.000 0.126 0.000 1.147 30 A HN 0.084 8.264 8.150 0.050 0.000 0.537 31 P HA 0.273 4.755 4.420 0.103 0.000 0.285 31 P C -1.253 176.138 177.300 0.151 0.000 1.319 31 P CA -0.332 62.867 63.100 0.166 0.000 0.786 31 P CB 1.075 32.950 31.700 0.292 0.000 1.899 32 I N -7.200 113.531 120.570 0.268 0.000 2.474 32 I HA 0.464 4.755 4.170 0.202 0.000 0.294 32 I C 0.074 176.477 176.117 0.476 0.000 1.005 32 I CA -2.188 59.315 61.300 0.339 0.000 1.113 32 I CB 2.722 40.944 38.000 0.369 0.000 1.289 32 I HN -0.267 8.182 8.210 0.397 0.000 0.436 33 K N 6.032 126.721 120.400 0.482 0.000 2.211 33 K HA -0.209 4.493 4.320 0.274 -0.218 0.203 33 K C 0.687 177.470 176.600 0.305 0.000 1.050 33 K CA 2.023 58.493 56.287 0.304 0.000 0.945 33 K CB -0.203 32.353 32.500 0.094 0.000 0.732 33 K HN 0.551 9.177 8.250 0.626 0.000 0.451 34 Y N -2.405 118.057 120.300 0.269 0.000 2.224 34 Y HA -0.242 4.327 4.550 0.033 0.000 0.289 34 Y C 0.979 177.054 175.900 0.292 0.000 1.146 34 Y CA 2.531 60.744 58.100 0.188 0.000 1.182 34 Y CB -0.348 38.205 38.460 0.156 0.000 0.983 34 Y HN -0.262 8.442 8.280 0.779 0.044 0.524 35 W N -1.872 119.629 121.300 0.335 0.000 2.601 35 W HA -0.096 4.642 4.660 0.129 0.000 0.292 35 W C -0.475 176.144 176.519 0.167 0.000 1.153 35 W CA 1.468 58.961 57.345 0.247 0.000 1.448 35 W CB 1.332 31.062 29.460 0.450 0.000 1.113 35 W HN -0.786 7.841 8.180 0.745 0.000 0.548 36 L N -1.366 120.186 121.223 0.548 0.000 2.307 36 L HA 0.501 5.047 4.340 0.344 0.000 0.284 36 L C -1.413 175.608 176.870 0.253 0.000 1.023 36 L CA -2.906 52.160 54.840 0.377 0.000 0.810 36 L CB 1.049 43.319 42.059 0.352 0.000 1.231 36 L HN -0.337 8.234 8.230 0.570 0.000 0.423 37 P HA -0.086 4.409 4.420 0.124 0.000 0.223 37 P C -0.871 176.536 177.300 0.178 0.000 1.151 37 P CA 1.023 64.209 63.100 0.143 0.000 0.787 37 P CB 0.287 32.043 31.700 0.093 0.000 0.788 38 H N -1.309 117.823 119.070 0.104 0.000 2.595 38 H HA 0.208 4.827 4.556 0.105 0.000 0.313 38 H C -1.316 174.088 175.328 0.127 0.000 1.023 38 H CA -1.737 54.371 56.048 0.101 0.000 1.218 38 H CB 1.247 31.048 29.762 0.066 0.000 1.403 38 H HN -0.459 7.937 8.280 0.270 0.045 0.477 39 S N 8.070 123.921 115.700 0.252 0.000 2.409 39 S HA 0.035 4.661 4.470 0.260 0.000 0.308 39 S C -0.747 174.019 174.600 0.276 0.000 1.080 39 S CA -0.244 58.107 58.200 0.253 0.000 1.081 39 S CB -0.259 63.066 63.200 0.207 0.000 1.009 39 S HN 0.298 8.673 8.310 0.109 0.000 0.502 40 G N 2.026 111.013 108.800 0.313 0.000 2.681 40 G HA2 -0.158 3.975 3.960 0.174 0.000 0.232 40 G HA3 -0.158 3.986 3.960 0.307 0.000 0.232 40 G C -2.156 172.851 174.900 0.178 0.000 3.566 40 G CA 0.134 45.392 45.100 0.262 0.000 0.726 40 G HN -0.441 8.014 8.290 0.274 0.000 0.465 41 A N 3.304 126.187 122.820 0.106 0.000 2.273 41 A HA 0.460 4.749 4.320 -0.051 0.000 0.315 41 A C -1.167 176.454 177.584 0.062 0.000 1.256 41 A CA -1.373 50.688 52.037 0.040 0.000 0.851 41 A CB 1.854 20.894 19.000 0.068 0.000 1.172 41 A HN 0.307 8.427 8.150 0.120 0.102 0.508 42 T N 7.631 122.200 114.554 0.026 0.000 2.729 42 T HA 0.151 4.701 4.350 0.086 -0.149 0.296 42 T C -0.770 173.999 174.700 0.114 0.000 0.928 42 T CA -0.467 61.669 62.100 0.061 0.000 1.045 42 T CB 0.321 69.203 68.868 0.024 0.000 0.902 42 T HN 0.414 8.632 8.240 -0.036 0.000 0.500 43 W N 9.959 131.238 121.300 -0.036 0.000 2.424 43 W HA 0.279 4.918 4.660 -0.036 0.000 0.318 43 W C -2.252 174.249 176.519 -0.031 0.000 1.016 43 W CA -2.120 55.204 57.345 -0.036 0.000 1.268 43 W CB 1.947 31.382 29.460 -0.042 0.000 1.297 43 W HN 0.618 8.936 8.180 0.230 0.000 0.428 44 S N 8.185 124.075 115.700 0.317 0.000 2.415 44 S HA 0.092 4.651 4.470 0.149 0.000 0.313 44 S C -0.202 174.556 174.600 0.264 0.000 1.067 44 S CA -1.200 57.125 58.200 0.208 0.000 1.099 44 S CB -0.316 62.946 63.200 0.102 0.000 0.991 44 S HN 0.469 8.903 8.310 0.206 0.000 0.491 45 G N 4.137 113.056 108.800 0.197 0.000 2.725 45 G HA2 -0.213 3.796 3.960 0.082 0.000 0.100 45 G HA3 -0.213 3.884 3.960 0.227 0.000 0.100 45 G C -1.927 172.968 174.900 -0.009 0.000 2.315 45 G CA 0.403 45.585 45.100 0.138 0.000 1.153 45 G HN -0.012 8.259 8.290 0.123 0.092 0.325 46 R N 3.256 123.679 120.500 -0.129 0.000 2.438 46 R HA 0.112 4.320 4.340 -0.221 0.000 0.287 46 R C 0.370 176.320 176.300 -0.583 0.000 1.077 46 R CA -0.480 55.378 56.100 -0.404 0.000 1.034 46 R CB 0.639 30.642 30.300 -0.495 0.000 0.993 46 R HN 0.086 8.385 8.270 0.048 0.000 0.459 47 G N 4.684 113.258 108.800 -0.377 0.000 2.916 47 G HA2 -0.085 3.716 3.960 -0.265 0.000 0.280 47 G HA3 -0.085 3.742 3.960 -0.221 0.000 0.280 47 G C -1.394 173.288 174.900 -0.365 0.000 0.758 47 G CA -0.459 44.455 45.100 -0.310 0.000 1.993 47 G HN 0.405 8.522 8.290 -0.288 0.000 0.564 48 K N 4.926 125.036 120.400 -0.484 0.000 2.276 48 K HA 0.082 4.177 4.320 -0.375 0.000 0.285 48 K C -1.131 175.338 176.600 -0.219 0.000 1.062 48 K CA -0.374 55.671 56.287 -0.403 0.000 0.918 48 K CB 0.631 32.804 32.500 -0.545 0.000 1.055 48 K HN -0.334 7.468 8.250 -0.630 0.071 0.477 49 I N 2.241 122.710 120.570 -0.169 0.000 2.439 49 I HA 0.277 4.384 4.170 -0.104 0.000 0.283 49 I C -0.358 175.707 176.117 -0.088 0.000 1.023 49 I CA -3.489 57.741 61.300 -0.117 0.000 1.100 49 I CB 2.091 40.023 38.000 -0.112 0.000 1.238 49 I HN 0.264 8.364 8.210 -0.183 0.000 0.445 50 P HA 0.235 4.659 4.420 0.007 0.000 0.249 50 P C -0.168 177.163 177.300 0.053 0.000 1.593 50 P CA -0.429 62.683 63.100 0.019 0.000 0.896 50 P CB -0.850 30.881 31.700 0.052 0.000 1.581 51 K N 1.144 121.532 120.400 -0.021 0.000 2.031 51 K HA -0.046 4.246 4.320 -0.046 0.000 0.205 51 K C -0.167 176.415 176.600 -0.029 0.000 1.049 51 K CA 4.172 60.430 56.287 -0.048 0.000 0.939 51 K CB -2.624 29.817 32.500 -0.098 0.000 0.717 51 K HN -0.282 7.807 8.250 -0.046 0.133 0.438 52 P HA -0.211 4.203 4.420 -0.011 0.000 0.220 52 P C 0.934 178.289 177.300 0.091 0.000 1.148 52 P CA 2.614 65.719 63.100 0.008 0.000 0.803 52 P CB -0.546 31.138 31.700 -0.026 0.000 0.782 53 F N 0.809 120.728 119.950 -0.051 0.000 2.039 53 F HA -0.288 4.248 4.527 0.016 0.000 0.294 53 F C 1.036 176.839 175.800 0.005 0.000 1.130 53 F CA 2.639 60.621 58.000 -0.030 0.000 1.189 53 F CB 0.054 38.987 39.000 -0.111 0.000 0.983 53 F HN -0.576 7.772 8.300 0.173 0.056 0.471 54 E N -0.568 119.573 120.200 -0.099 0.000 2.209 54 E HA -0.514 3.591 4.350 -0.407 0.000 0.196 54 E C 1.978 178.482 176.600 -0.161 0.000 0.993 54 E CA 2.747 59.024 56.400 -0.206 0.000 0.819 54 E CB -0.100 29.560 29.700 -0.067 0.000 0.745 54 E HN 0.168 8.501 8.360 0.134 0.107 0.477 55 A N -1.610 121.161 122.820 -0.081 0.000 1.855 55 A HA -0.188 4.304 4.320 -0.081 -0.221 0.215 55 A C 1.583 179.179 177.584 0.020 0.000 1.191 55 A CA 2.669 54.677 52.037 -0.050 0.000 0.613 55 A CB -0.525 18.443 19.000 -0.052 0.000 0.829 55 A HN -0.160 7.918 8.150 -0.049 0.043 0.442 56 W N -0.967 120.257 121.300 -0.127 0.000 2.402 56 W HA -0.103 4.523 4.660 -0.056 0.000 0.286 56 W C 1.747 178.187 176.519 -0.132 0.000 1.221 56 W CA 2.989 60.276 57.345 -0.097 0.000 1.257 56 W CB 0.504 29.928 29.460 -0.060 0.000 1.120 56 W HN -0.750 7.529 8.180 0.165 0.000 0.551 57 I N -4.072 116.402 120.570 -0.159 0.000 3.164 57 I HA -0.300 3.723 4.170 -0.245 0.000 0.278 57 I C 1.574 177.552 176.117 -0.231 0.000 1.320 57 I CA 1.095 62.220 61.300 -0.292 0.000 1.422 57 I CB -1.888 35.773 38.000 -0.565 0.000 1.066 57 I HN 0.420 8.537 8.210 -0.155 0.000 0.503 58 G N -0.679 108.011 108.800 -0.185 0.000 2.727 58 G HA2 0.184 4.196 3.960 -0.031 0.000 0.207 58 G HA3 0.184 4.037 3.960 -0.178 0.000 0.207 58 G C 1.325 176.176 174.900 -0.081 0.000 1.060 58 G CA 0.767 45.795 45.100 -0.121 0.000 0.814 58 G HN -0.202 7.772 8.290 -0.167 0.216 0.576 59 T N 4.309 118.800 114.554 -0.106 0.000 2.653 59 T HA -0.454 3.890 4.350 -0.011 0.000 0.268 59 T C 0.667 175.328 174.700 -0.064 0.000 1.035 59 T CA 4.322 66.382 62.100 -0.066 0.000 1.154 59 T CB 0.101 68.930 68.868 -0.064 0.000 0.862 59 T HN 0.305 8.476 8.240 -0.116 0.000 0.441 60 A N -1.454 121.291 122.820 -0.126 0.000 2.066 60 A HA 0.137 4.443 4.320 -0.024 0.000 0.198 60 A C 0.521 178.078 177.584 -0.045 0.000 1.405 60 A CA 0.838 52.828 52.037 -0.077 0.000 0.973 60 A CB 0.243 19.177 19.000 -0.110 0.000 1.026 60 A HN 0.046 8.040 8.150 -0.204 0.033 0.474 61 A N -0.422 122.347 122.820 -0.085 0.000 2.024 61 A HA -0.265 4.041 4.320 -0.024 0.000 0.220 61 A C 0.763 178.418 177.584 0.118 0.000 1.164 61 A CA 2.278 54.308 52.037 -0.011 0.000 0.643 61 A CB -0.649 18.323 19.000 -0.047 0.000 0.806 61 A HN 0.304 8.344 8.150 -0.183 0.000 0.451 62 Y N -0.659 119.633 120.300 -0.014 0.000 2.139 62 Y HA -0.447 4.166 4.550 0.104 0.000 0.282 62 Y C 1.863 177.804 175.900 0.068 0.000 1.179 62 Y CA 3.208 61.331 58.100 0.039 0.000 1.161 62 Y CB -0.521 37.925 38.460 -0.023 0.000 0.970 62 Y HN -0.600 7.714 8.280 0.150 0.056 0.511 63 T N -0.810 113.747 114.554 0.005 0.000 2.788 63 T HA -0.446 3.800 4.350 -0.174 0.000 0.268 63 T C 1.830 176.479 174.700 -0.085 0.000 1.044 63 T CA 4.029 66.081 62.100 -0.081 0.000 1.139 63 T CB -0.374 68.476 68.868 -0.031 0.000 0.867 63 T HN -0.553 7.719 8.240 0.090 0.022 0.454 64 A N 1.038 123.826 122.820 -0.053 0.000 1.898 64 A HA -0.110 4.148 4.320 -0.103 0.000 0.214 64 A C 1.772 179.266 177.584 -0.149 0.000 1.183 64 A CA 2.517 54.497 52.037 -0.094 0.000 0.622 64 A CB -0.966 17.981 19.000 -0.089 0.000 0.824 64 A HN -0.637 7.468 8.150 -0.012 0.037 0.444 65 W N -0.745 120.428 121.300 -0.212 0.000 2.338 65 W HA -0.451 4.048 4.660 -0.269 0.000 0.304 65 W C 1.851 178.266 176.519 -0.173 0.000 1.212 65 W CA 4.506 61.728 57.345 -0.205 0.000 1.264 65 W CB 0.231 29.619 29.460 -0.120 0.000 1.142 65 W HN 0.408 8.652 8.180 0.107 0.000 0.512 66 K N -2.928 117.460 120.400 -0.019 0.000 2.147 66 K HA -0.238 4.245 4.320 -0.005 -0.166 0.205 66 K C 2.361 178.893 176.600 -0.114 0.000 1.049 66 K CA 2.653 58.869 56.287 -0.118 0.000 0.936 66 K CB -0.634 31.663 32.500 -0.339 0.000 0.722 66 K HN 0.093 8.298 8.250 -0.075 0.000 0.446 67 A N -1.899 120.840 122.820 -0.134 0.000 1.930 67 A HA -0.144 4.115 4.320 -0.102 0.000 0.217 67 A C 1.843 179.337 177.584 -0.149 0.000 1.175 67 A CA 2.343 54.305 52.037 -0.125 0.000 0.627 67 A CB -0.468 18.464 19.000 -0.114 0.000 0.815 67 A HN -0.557 7.508 8.150 -0.142 0.000 0.443 68 K N -3.190 117.067 120.400 -0.238 0.000 2.062 68 K HA -0.199 4.023 4.320 -0.164 0.000 0.205 68 K C 0.697 177.210 176.600 -0.145 0.000 1.051 68 K CA 2.168 58.298 56.287 -0.262 0.000 0.941 68 K CB 0.711 32.897 32.500 -0.524 0.000 0.719 68 K HN -0.593 7.486 8.250 -0.285 0.000 0.440 69 H N -3.230 115.610 119.070 -0.383 0.000 2.895 69 H HA 0.345 4.830 4.556 -0.118 0.000 0.373 69 H C -2.328 173.004 175.328 0.006 0.000 1.174 69 H CA -2.452 53.488 56.048 -0.180 0.000 1.144 69 H CB 3.822 33.439 29.762 -0.242 0.000 1.793 69 H HN -0.126 8.005 8.280 -0.248 0.000 0.551 70 P HA 0.020 4.444 4.420 0.006 0.000 0.210 70 P C -0.526 176.838 177.300 0.107 0.000 1.192 70 P CA 1.960 65.091 63.100 0.052 0.000 0.913 70 P CB 0.926 32.628 31.700 0.003 0.000 0.774 71 D N -2.694 117.800 120.400 0.156 0.000 2.735 71 D HA 0.164 4.964 4.640 0.266 0.000 0.291 71 D C -0.269 176.182 176.300 0.252 0.000 1.205 71 D CA -0.677 53.448 54.000 0.208 0.000 0.777 71 D CB -0.319 40.563 40.800 0.138 0.000 1.234 71 D HN -0.349 8.106 8.370 0.143 0.000 0.520 72 E N 1.365 121.812 120.200 0.412 0.000 2.072 72 E HA -0.111 4.414 4.350 0.291 0.000 0.190 72 E C -0.317 176.397 176.600 0.190 0.000 0.982 72 E CA 1.968 58.601 56.400 0.389 0.000 0.803 72 E CB 0.489 30.568 29.700 0.632 0.000 0.755 72 E HN 0.220 8.889 8.360 0.515 0.000 0.453 73 K N -1.582 118.795 120.400 -0.038 0.000 2.270 73 K HA -0.052 4.147 4.320 -0.201 0.000 0.276 73 K C -0.776 175.796 176.600 -0.048 0.000 1.023 73 K CA -0.695 55.425 56.287 -0.280 0.000 0.955 73 K CB 0.358 32.232 32.500 -1.043 0.000 0.975 73 K HN -0.352 7.976 8.250 0.131 0.000 0.471 74 F N 4.735 124.604 119.950 -0.135 0.000 2.506 74 F HA 0.127 4.628 4.527 -0.043 0.000 0.371 74 F C -1.592 174.108 175.800 -0.166 0.000 1.078 74 F CA -2.024 55.919 58.000 -0.095 0.000 1.195 74 F CB 1.241 40.197 39.000 -0.073 0.000 1.099 74 F HN -0.003 8.664 8.300 0.072 -0.324 0.548 75 P HA 0.006 3.994 4.420 -0.720 0.000 0.263 75 P C -2.214 174.899 177.300 -0.311 0.000 1.601 75 P CA -0.383 62.376 63.100 -0.567 0.000 1.161 75 P CB -1.712 29.623 31.700 -0.609 0.000 1.730 76 A N 5.549 128.268 122.820 -0.168 0.000 2.292 76 A HA 0.387 4.737 4.320 0.051 0.000 0.319 76 A C -1.169 176.391 177.584 -0.040 0.000 1.206 76 A CA -1.207 50.811 52.037 -0.033 0.000 0.835 76 A CB 2.046 21.044 19.000 -0.003 0.000 1.164 76 A HN 0.113 8.087 8.150 -0.181 0.067 0.505 77 F N 2.454 122.359 119.950 -0.074 0.000 2.408 77 F HA 0.444 4.927 4.527 -0.074 0.000 0.325 77 F C -1.788 174.006 175.800 -0.010 0.000 1.082 77 F CA -4.199 53.768 58.000 -0.055 0.000 1.032 77 F CB 0.163 39.131 39.000 -0.054 0.000 1.259 77 F HN 0.137 8.392 8.300 -0.075 0.000 0.503 78 P HA 0.124 4.487 4.420 -0.095 0.000 0.279 78 P C -1.057 176.238 177.300 -0.009 0.000 1.318 78 P CA -0.172 62.922 63.100 -0.010 0.000 0.819 78 P CB -0.599 31.168 31.700 0.111 0.000 0.927 79 G N 0.000 108.661 108.800 -0.232 0.000 5.446 79 G HA2 0.000 nan 3.960 nan 0.000 0.244 79 G HA3 0.000 3.801 3.960 -0.266 0.000 0.244 79 G CA 0.000 45.028 45.100 -0.120 0.000 0.502 79 G HN 0.000 8.067 8.290 -0.371 0.000 0.925