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 2cbp_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVYVVGGSGG WTFNTESWPK GKRFRAGDIL LFNYNPSMHN VVVVNQGGFS DATA SEQUENCE TcNTPAGAKV YTSGRDQIKL PKGQSYFICN FPGHcQSGMK IAVNAL 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 A HA 0.000 4.293 4.320 -0.046 0.000 0.244 1 A C 0.000 177.597 177.584 0.022 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.959 19.000 -0.068 0.000 0.831 2 V N 0.122 119.963 119.914 -0.122 0.000 2.513 2 V HA 0.660 5.018 4.120 0.068 -0.197 0.299 2 V C -0.574 175.379 176.094 -0.235 0.000 1.035 2 V CA -1.081 61.182 62.300 -0.062 0.000 0.889 2 V CB 1.433 33.223 31.823 -0.055 0.000 0.988 2 V HN 0.136 8.216 8.190 -0.183 0.000 0.440 3 Y N 6.370 126.719 120.300 0.080 0.000 2.409 3 Y HA 0.200 4.856 4.550 0.177 0.000 0.343 3 Y C -1.325 174.569 175.900 -0.010 0.000 0.973 3 Y CA -1.360 56.841 58.100 0.167 0.000 1.064 3 Y CB 3.150 41.888 38.460 0.462 0.000 1.207 3 Y HN 0.690 9.140 8.280 0.284 0.000 0.452 4 V N 3.805 123.788 119.914 0.115 0.000 2.334 4 V HA 0.077 4.211 4.120 -0.227 -0.150 0.267 4 V C -0.006 175.847 176.094 -0.401 0.000 1.040 4 V CA -0.790 61.428 62.300 -0.137 0.000 0.866 4 V CB 0.059 31.836 31.823 -0.077 0.000 1.019 4 V HN 0.520 8.837 8.190 0.211 0.000 0.468 5 V N 10.270 129.658 119.914 -0.876 0.000 2.509 5 V HA -0.311 2.155 4.120 -2.757 0.000 0.297 5 V C 0.742 176.210 176.094 -1.043 0.000 1.014 5 V CA 2.165 63.505 62.300 -1.600 0.000 1.127 5 V CB -0.251 30.642 31.823 -1.550 0.000 0.925 5 V HN 0.052 7.749 8.190 -0.821 0.000 0.480 6 G N 4.162 112.145 108.800 -1.361 0.000 2.162 6 G HA2 -0.417 3.343 3.960 -0.333 0.000 0.260 6 G HA3 -0.417 3.570 3.960 -0.289 -0.201 0.260 6 G C 0.313 175.125 174.900 -0.147 0.000 0.976 6 G CA -0.021 44.799 45.100 -0.467 0.000 0.655 6 G HN 0.375 6.971 8.290 -2.823 0.000 0.533 7 G N -0.328 108.406 108.800 -0.110 0.000 2.596 7 G HA2 -0.460 3.546 3.960 0.076 0.000 0.295 7 G HA3 -0.460 3.574 3.960 0.124 0.000 0.295 7 G C 0.400 175.299 174.900 -0.002 0.000 1.240 7 G CA 0.377 45.508 45.100 0.052 0.000 0.985 7 G HN -0.255 7.822 8.290 -0.254 0.061 0.555 8 S N 3.682 119.397 115.700 0.026 0.000 2.447 8 S HA -0.168 4.305 4.470 0.005 0.000 0.233 8 S C 1.277 175.880 174.600 0.006 0.000 1.006 8 S CA 2.013 60.221 58.200 0.013 0.000 0.957 8 S CB -0.237 62.977 63.200 0.022 0.000 0.773 8 S HN 0.347 8.686 8.310 0.049 0.000 0.507 9 G N -0.878 107.925 108.800 0.006 0.000 2.572 9 G HA2 0.137 4.103 3.960 0.009 0.000 0.216 9 G HA3 0.137 4.101 3.960 0.008 0.000 0.216 9 G C -0.563 174.327 174.900 -0.017 0.000 1.133 9 G CA -0.459 44.642 45.100 0.002 0.000 0.791 9 G HN -0.589 7.675 8.290 0.014 0.034 0.538 10 G N -0.224 108.553 108.800 -0.037 0.000 2.645 10 G HA2 -0.308 3.731 3.960 -0.073 0.000 0.246 10 G HA3 -0.308 3.661 3.960 0.015 0.000 0.246 10 G C -0.912 173.985 174.900 -0.004 0.000 1.322 10 G CA -0.789 44.295 45.100 -0.027 0.000 0.898 10 G HN -0.745 7.365 8.290 -0.051 0.150 0.573 11 W N 4.459 125.655 121.300 -0.173 0.000 2.546 11 W HA -0.168 4.346 4.660 -0.244 0.000 0.323 11 W C -2.021 174.283 176.519 -0.359 0.000 1.272 11 W CA 0.212 57.430 57.345 -0.212 0.000 1.404 11 W CB -0.005 29.423 29.460 -0.054 0.000 1.411 11 W HN -0.151 8.185 8.180 0.260 0.000 0.480 12 T N 4.865 119.073 114.554 -0.577 0.000 2.645 12 T HA 0.239 3.885 4.350 -1.174 0.000 0.300 12 T C -1.495 172.771 174.700 -0.723 0.000 1.210 12 T CA -1.804 59.830 62.100 -0.777 0.000 1.034 12 T CB 2.298 70.972 68.868 -0.323 0.000 1.537 12 T HN -0.481 7.527 8.240 -0.386 0.000 0.492 13 F N -0.889 118.851 119.950 -0.350 0.000 2.496 13 F HA -0.232 4.125 4.527 -0.284 0.000 0.344 13 F C 0.845 176.556 175.800 -0.149 0.000 1.155 13 F CA 1.764 59.614 58.000 -0.249 0.000 1.302 13 F CB 0.295 39.177 39.000 -0.196 0.000 1.159 13 F HN 0.102 8.168 8.300 -0.390 0.000 0.595 14 N N -2.034 116.722 118.700 0.093 0.000 2.727 14 N HA -0.385 4.561 4.740 0.081 -0.157 0.249 14 N C -0.473 175.088 175.510 0.085 0.000 1.048 14 N CA 1.156 54.254 53.050 0.080 0.000 0.714 14 N CB -1.289 37.245 38.487 0.079 0.000 0.959 14 N HN 0.426 8.874 8.380 0.113 0.000 0.544 15 T N -1.724 112.872 114.554 0.070 0.000 3.122 15 T HA 0.103 4.553 4.350 0.168 0.000 0.250 15 T C 0.914 175.784 174.700 0.283 0.000 1.067 15 T CA 0.681 62.874 62.100 0.155 0.000 0.966 15 T CB -0.134 68.798 68.868 0.106 0.000 1.002 15 T HN 0.009 8.257 8.240 0.014 0.000 0.542 16 E N 1.093 121.430 120.200 0.229 0.000 2.114 16 E HA -0.323 4.418 4.350 0.323 -0.197 0.199 16 E C 0.901 177.668 176.600 0.278 0.000 1.008 16 E CA 2.940 59.498 56.400 0.263 0.000 0.810 16 E CB -0.584 29.227 29.700 0.184 0.000 0.739 16 E HN -0.492 7.763 8.360 0.164 0.204 0.456 17 S N -2.910 112.930 115.700 0.234 0.000 2.556 17 S HA 0.004 4.579 4.470 0.174 0.000 0.216 17 S C 1.211 175.930 174.600 0.199 0.000 0.970 17 S CA 0.017 58.330 58.200 0.189 0.000 0.912 17 S CB 0.179 63.456 63.200 0.128 0.000 0.790 17 S HN -0.240 8.166 8.310 0.213 0.032 0.504 18 W N 5.222 126.590 121.300 0.113 0.000 2.318 18 W HA -0.191 4.520 4.660 0.085 0.000 0.313 18 W C -1.816 174.769 176.519 0.110 0.000 1.221 18 W CA 6.217 63.624 57.345 0.103 0.000 1.266 18 W CB -2.164 27.360 29.460 0.107 0.000 1.150 18 W HN 0.300 8.435 8.180 0.458 0.320 0.496 19 P HA -0.282 3.869 4.420 -0.448 0.000 0.222 19 P C -0.787 176.384 177.300 -0.215 0.000 1.147 19 P CA 1.020 64.008 63.100 -0.188 0.000 0.790 19 P CB -0.386 31.394 31.700 0.134 0.000 0.780 20 K N -0.354 119.965 120.400 -0.134 0.000 2.453 20 K HA -0.391 3.883 4.320 -0.076 0.000 0.280 20 K C 1.120 177.609 176.600 -0.186 0.000 1.045 20 K CA 1.561 57.783 56.287 -0.108 0.000 1.059 20 K CB -0.046 32.431 32.500 -0.038 0.000 0.901 20 K HN -0.454 7.498 8.250 -0.064 0.260 0.475 21 G N 4.616 113.314 108.800 -0.171 0.000 2.143 21 G HA2 -0.356 3.514 3.960 -0.151 0.000 0.249 21 G HA3 -0.356 3.510 3.960 -0.157 0.000 0.249 21 G C -0.689 174.040 174.900 -0.284 0.000 0.981 21 G CA 0.471 45.459 45.100 -0.187 0.000 0.665 21 G HN 0.649 8.858 8.290 -0.135 0.000 0.528 22 K N 0.800 120.946 120.400 -0.424 0.000 2.156 22 K HA 0.223 4.200 4.320 -0.571 0.000 0.254 22 K C -0.885 175.246 176.600 -0.781 0.000 0.950 22 K CA -1.014 54.840 56.287 -0.722 0.000 0.849 22 K CB 1.289 33.106 32.500 -1.138 0.000 1.100 22 K HN -0.416 7.564 8.250 -0.382 0.041 0.434 23 R N 2.492 122.538 120.500 -0.756 0.000 2.320 23 R HA 0.216 4.311 4.340 -0.408 0.000 0.319 23 R C -0.901 175.056 176.300 -0.571 0.000 0.969 23 R CA -0.586 55.217 56.100 -0.495 0.000 0.857 23 R CB 0.715 30.870 30.300 -0.242 0.000 1.160 23 R HN 0.334 8.191 8.270 -0.687 0.000 0.491 24 F N 3.943 123.787 119.950 -0.177 0.000 2.399 24 F HA 0.404 4.951 4.527 -0.168 -0.121 0.328 24 F C 0.368 176.131 175.800 -0.062 0.000 1.084 24 F CA -1.240 56.666 58.000 -0.157 0.000 1.053 24 F CB 1.693 40.568 39.000 -0.209 0.000 1.209 24 F HN 0.272 8.463 8.300 -0.182 0.000 0.502 25 R N 0.611 121.218 120.500 0.179 0.000 2.740 25 R HA 0.284 4.672 4.340 0.080 0.000 0.282 25 R C -1.208 175.155 176.300 0.105 0.000 0.969 25 R CA -1.975 54.190 56.100 0.109 0.000 0.918 25 R CB 3.779 34.130 30.300 0.086 0.000 1.175 25 R HN -0.084 8.591 8.270 0.238 -0.263 0.464 26 A N 1.034 123.894 122.820 0.066 0.000 2.540 26 A HA -0.190 4.269 4.320 0.049 -0.109 0.239 26 A C 1.006 178.626 177.584 0.060 0.000 1.061 26 A CA 1.453 53.521 52.037 0.052 0.000 0.758 26 A CB -0.239 18.782 19.000 0.034 0.000 0.991 26 A HN 0.227 8.410 8.150 0.054 0.000 0.502 27 G N 5.052 113.888 108.800 0.059 0.000 2.234 27 G HA2 -0.335 3.655 3.960 0.051 0.000 0.235 27 G HA3 -0.335 3.657 3.960 0.054 0.000 0.235 27 G C 0.135 175.084 174.900 0.081 0.000 0.997 27 G CA 0.004 45.140 45.100 0.060 0.000 0.623 27 G HN 0.992 9.206 8.290 0.053 0.108 0.514 28 D N 2.921 123.392 120.400 0.117 0.000 2.378 28 D HA 0.054 4.902 4.640 0.179 -0.100 0.238 28 D C -1.056 175.324 176.300 0.133 0.000 1.180 28 D CA 1.779 55.889 54.000 0.185 0.000 0.895 28 D CB 0.818 41.813 40.800 0.326 0.000 1.192 28 D HN -0.298 8.066 8.370 0.117 0.076 0.438 29 I N -1.222 119.439 120.570 0.152 0.000 2.433 29 I HA 0.485 4.886 4.170 0.037 -0.208 0.292 29 I C -1.091 175.070 176.117 0.073 0.000 1.001 29 I CA -1.104 60.241 61.300 0.074 0.000 1.119 29 I CB 2.808 40.832 38.000 0.039 0.000 1.289 29 I HN 0.378 8.712 8.210 0.207 0.000 0.438 30 L N 5.202 126.383 121.223 -0.070 0.000 2.296 30 L HA 0.619 5.017 4.340 -0.166 -0.158 0.286 30 L C -1.683 175.000 176.870 -0.313 0.000 1.023 30 L CA -1.248 53.431 54.840 -0.268 0.000 0.812 30 L CB 1.963 43.693 42.059 -0.549 0.000 1.223 30 L HN 0.806 8.877 8.230 -0.076 0.113 0.421 31 L N 4.391 125.387 121.223 -0.379 0.000 2.305 31 L HA 0.782 5.255 4.340 -0.142 -0.218 0.284 31 L C -2.054 174.547 176.870 -0.449 0.000 1.013 31 L CA -2.094 52.588 54.840 -0.264 0.000 0.819 31 L CB 2.694 44.665 42.059 -0.147 0.000 1.227 31 L HN 0.673 8.675 8.230 -0.379 0.000 0.417 32 F N 6.885 126.680 119.950 -0.258 0.000 2.388 32 F HA 0.237 4.609 4.527 -0.259 0.000 0.358 32 F C -1.867 173.962 175.800 0.048 0.000 1.122 32 F CA -1.066 56.809 58.000 -0.207 0.000 1.056 32 F CB 1.969 40.720 39.000 -0.415 0.000 1.155 32 F HN 0.821 9.199 8.300 0.129 0.000 0.461 33 N N 3.800 122.634 118.700 0.223 0.000 2.408 33 N HA 0.665 5.622 4.740 0.012 -0.210 0.280 33 N C -1.286 174.408 175.510 0.306 0.000 1.002 33 N CA -1.003 52.127 53.050 0.135 0.000 0.907 33 N CB 2.715 41.216 38.487 0.023 0.000 1.161 33 N HN 0.477 8.938 8.380 0.135 0.000 0.488 34 Y N 0.007 120.366 120.300 0.099 0.000 2.814 34 Y HA 0.195 4.783 4.550 0.065 0.000 0.348 34 Y C -2.978 172.982 175.900 0.101 0.000 1.245 34 Y CA -0.944 57.217 58.100 0.102 0.000 1.086 34 Y CB 0.565 39.123 38.460 0.164 0.000 1.373 34 Y HN 0.406 8.444 8.280 -0.404 0.000 0.451 35 N N 0.968 119.802 118.700 0.225 0.000 2.415 35 N HA 0.342 5.096 4.740 0.023 0.000 0.246 35 N C 0.158 175.809 175.510 0.235 0.000 1.078 35 N CA -3.817 49.309 53.050 0.127 0.000 0.942 35 N CB 0.121 38.684 38.487 0.128 0.000 1.140 35 N HN 0.479 9.079 8.380 0.368 0.000 0.501 36 P HA 0.195 5.104 4.420 0.446 -0.221 0.228 36 P C 0.197 177.628 177.300 0.217 0.000 1.151 36 P CA 1.217 64.486 63.100 0.283 0.000 0.770 36 P CB 0.268 32.076 31.700 0.180 0.000 0.786 37 S N -1.830 113.952 115.700 0.137 0.000 2.489 37 S HA -0.115 4.472 4.470 0.195 0.000 0.228 37 S C 0.785 175.457 174.600 0.120 0.000 0.995 37 S CA 2.566 60.854 58.200 0.147 0.000 0.934 37 S CB 0.398 63.656 63.200 0.096 0.000 0.771 37 S HN -0.112 8.515 8.310 0.107 -0.253 0.522 38 M N -2.919 116.597 119.600 -0.141 0.000 2.304 38 M HA 0.097 4.347 4.480 -0.383 0.000 0.281 38 M C -0.737 174.564 176.300 -1.665 0.000 1.014 38 M CA 0.850 55.787 55.300 -0.605 0.000 1.054 38 M CB 2.561 34.912 32.600 -0.416 0.000 1.551 38 M HN -0.333 7.770 8.290 -0.061 0.150 0.548 39 H N -2.984 115.494 119.070 -0.986 0.000 2.990 39 H HA 0.464 4.130 4.556 -1.484 0.000 0.336 39 H C -1.745 173.358 175.328 -0.375 0.000 1.306 39 H CA -0.695 54.789 56.048 -0.940 0.000 1.118 39 H CB 4.331 33.793 29.762 -0.500 0.000 1.856 39 H HN -0.596 7.430 8.280 -0.423 0.000 0.538 40 N N -2.405 116.240 118.700 -0.092 0.000 2.972 40 N HA 0.262 4.997 4.740 -0.009 0.000 0.262 40 N C -2.145 173.379 175.510 0.024 0.000 1.478 40 N CA -0.896 52.176 53.050 0.036 0.000 0.841 40 N CB 2.847 41.505 38.487 0.285 0.000 1.512 40 N HN -0.096 8.243 8.380 -0.069 0.000 0.548 41 V N -0.898 118.999 119.914 -0.029 0.000 2.483 41 V HA 0.330 4.396 4.120 -0.089 0.000 0.297 41 V C -1.782 174.359 176.094 0.077 0.000 1.027 41 V CA -0.906 61.288 62.300 -0.176 0.000 0.855 41 V CB 1.688 33.009 31.823 -0.836 0.000 0.995 41 V HN 0.064 8.286 8.190 0.053 0.000 0.424 42 V N 8.397 128.398 119.914 0.145 0.000 2.588 42 V HA 0.577 4.996 4.120 0.170 -0.197 0.304 42 V C -0.850 175.344 176.094 0.166 0.000 1.042 42 V CA -1.772 60.629 62.300 0.168 0.000 0.877 42 V CB 2.701 34.611 31.823 0.145 0.000 0.996 42 V HN 0.871 9.167 8.190 0.176 0.000 0.425 43 V N 9.135 129.129 119.914 0.132 0.000 2.368 43 V HA 0.339 4.506 4.120 -0.176 -0.152 0.266 43 V C -0.550 175.533 176.094 -0.018 0.000 1.045 43 V CA -0.263 62.027 62.300 -0.016 0.000 0.899 43 V CB -0.692 31.158 31.823 0.045 0.000 1.006 43 V HN 0.149 8.432 8.190 0.155 0.000 0.470 44 V N 3.683 123.578 119.914 -0.032 0.000 3.184 44 V HA 0.396 4.524 4.120 0.015 0.000 0.308 44 V C -2.248 173.860 176.094 0.023 0.000 1.243 44 V CA -3.580 58.732 62.300 0.020 0.000 1.058 44 V CB 2.303 34.169 31.823 0.072 0.000 1.183 44 V HN 0.251 8.398 8.190 -0.072 0.000 0.471 45 N N -4.452 114.245 118.700 -0.005 0.000 2.530 45 N HA 0.129 4.883 4.740 0.023 0.000 0.283 45 N C 0.555 175.881 175.510 -0.307 0.000 1.238 45 N CA -1.527 51.488 53.050 -0.058 0.000 0.971 45 N CB 0.711 39.173 38.487 -0.042 0.000 1.195 45 N HN 0.075 8.449 8.380 -0.009 0.000 0.583 46 Q N -0.713 118.742 119.800 -0.576 0.000 2.096 46 Q HA -0.362 2.896 4.340 -1.803 0.000 0.204 46 Q C 1.932 177.730 176.000 -0.337 0.000 0.982 46 Q CA 4.391 59.640 55.803 -0.924 0.000 0.850 46 Q CB -0.271 28.090 28.738 -0.627 0.000 0.901 46 Q HN 0.606 8.658 8.270 -0.362 0.000 0.422 47 G N -2.171 106.524 108.800 -0.174 0.000 2.446 47 G HA2 -0.296 3.628 3.960 -0.060 0.000 0.217 47 G HA3 -0.296 3.629 3.960 -0.059 0.000 0.217 47 G C 1.078 175.956 174.900 -0.037 0.000 1.168 47 G CA 1.308 46.364 45.100 -0.074 0.000 0.771 47 G HN 0.129 8.317 8.290 -0.170 0.000 0.551 48 G N 0.777 109.560 108.800 -0.030 0.000 2.408 48 G HA2 -0.267 3.808 3.960 0.004 0.000 0.217 48 G HA3 -0.267 3.705 3.960 0.019 -0.000 0.217 48 G C 0.429 175.358 174.900 0.047 0.000 1.150 48 G CA 1.252 46.358 45.100 0.010 0.000 0.776 48 G HN -0.235 8.319 8.290 -0.052 -0.295 0.542 49 F N 3.081 122.963 119.950 -0.113 0.000 2.102 49 F HA -0.385 4.161 4.527 0.031 0.000 0.298 49 F C 1.555 177.343 175.800 -0.021 0.000 1.105 49 F CA 3.460 61.431 58.000 -0.049 0.000 1.239 49 F CB 0.267 39.201 39.000 -0.111 0.000 0.991 49 F HN -0.083 8.261 8.300 0.074 0.000 0.474 50 S N -2.774 112.943 115.700 0.030 0.000 2.368 50 S HA -0.286 4.124 4.470 -0.101 0.000 0.224 50 S C 1.285 175.838 174.600 -0.079 0.000 1.029 50 S CA 3.808 61.983 58.200 -0.042 0.000 0.988 50 S CB 0.315 63.537 63.200 0.037 0.000 0.838 50 S HN -0.147 8.221 8.310 0.097 0.000 0.462 51 T N -3.537 110.989 114.554 -0.047 0.000 3.060 51 T HA -0.013 4.315 4.350 -0.037 0.000 0.249 51 T C 0.390 175.069 174.700 -0.035 0.000 1.079 51 T CA -0.340 61.738 62.100 -0.036 0.000 1.013 51 T CB 0.734 69.590 68.868 -0.019 0.000 0.975 51 T HN -0.328 7.893 8.240 -0.031 0.000 0.518 52 c N -1.135 117.438 118.600 -0.045 0.000 4.497 52 c HA -0.421 4.179 4.570 -0.017 -0.040 0.292 52 c C -1.664 172.430 174.090 0.006 0.000 1.366 52 c CA 0.785 57.103 56.329 -0.019 0.000 1.987 52 c CB -3.004 39.495 42.510 -0.020 0.000 1.241 52 c HN 0.044 8.191 8.230 -0.061 0.046 0.788 53 N N -0.113 118.590 118.700 0.005 0.000 2.408 53 N HA 0.191 4.935 4.740 0.008 0.000 0.280 53 N C -1.071 174.448 175.510 0.016 0.000 1.002 53 N CA -0.632 52.422 53.050 0.007 0.000 0.907 53 N CB 2.332 40.819 38.487 -0.001 0.000 1.161 53 N HN -0.447 7.913 8.380 -0.000 0.020 0.488 54 T N 6.688 121.253 114.554 0.018 0.000 2.737 54 T HA 0.126 4.496 4.350 0.033 0.000 0.296 54 T C -2.001 172.705 174.700 0.010 0.000 0.922 54 T CA -1.420 60.693 62.100 0.022 0.000 1.079 54 T CB -0.001 68.880 68.868 0.022 0.000 0.892 54 T HN 0.065 8.313 8.240 0.014 0.000 0.514 55 P HA 0.012 4.431 4.420 -0.001 0.000 0.272 55 P C -1.015 176.285 177.300 -0.001 0.000 1.223 55 P CA -0.820 62.281 63.100 0.001 0.000 0.784 55 P CB 0.529 32.229 31.700 -0.000 0.000 0.923 56 A N 1.873 124.691 122.820 -0.004 0.000 2.546 56 A HA -0.218 4.097 4.320 -0.008 0.000 0.243 56 A C 1.289 178.869 177.584 -0.007 0.000 1.063 56 A CA 1.019 53.052 52.037 -0.007 0.000 0.757 56 A CB -0.636 18.360 19.000 -0.008 0.000 0.991 56 A HN 0.133 8.280 8.150 -0.005 0.000 0.503 57 G N 2.700 111.494 108.800 -0.010 0.000 2.179 57 G HA2 -0.325 3.626 3.960 -0.016 0.000 0.260 57 G HA3 -0.325 3.629 3.960 -0.011 0.000 0.260 57 G C -0.460 174.433 174.900 -0.011 0.000 0.977 57 G CA -0.449 44.644 45.100 -0.012 0.000 0.641 57 G HN 0.290 8.574 8.290 -0.011 0.000 0.533 58 A N 0.267 123.084 122.820 -0.005 0.000 2.540 58 A HA -0.177 4.146 4.320 0.005 0.000 0.239 58 A C -0.241 177.339 177.584 -0.007 0.000 1.061 58 A CA 0.400 52.439 52.037 0.004 0.000 0.758 58 A CB 0.658 19.668 19.000 0.017 0.000 0.991 58 A HN -0.633 7.460 8.150 -0.003 0.055 0.502 59 K N 3.127 123.524 120.400 -0.005 0.000 2.322 59 K HA 0.059 4.316 4.320 -0.105 0.000 0.283 59 K C -1.297 175.275 176.600 -0.048 0.000 1.042 59 K CA -0.780 55.468 56.287 -0.065 0.000 0.958 59 K CB 0.494 32.956 32.500 -0.063 0.000 0.984 59 K HN 0.225 8.485 8.250 0.016 0.000 0.473 60 V N 5.297 125.125 119.914 -0.143 0.000 2.495 60 V HA 0.488 4.811 4.120 0.049 -0.173 0.298 60 V C -0.348 175.627 176.094 -0.200 0.000 1.031 60 V CA -1.350 60.913 62.300 -0.062 0.000 0.871 60 V CB 1.537 33.354 31.823 -0.010 0.000 0.988 60 V HN 0.084 8.159 8.190 -0.191 0.000 0.432 61 Y N 6.974 127.282 120.300 0.013 0.000 2.360 61 Y HA 0.134 4.709 4.550 0.040 0.000 0.337 61 Y C -0.463 175.513 175.900 0.125 0.000 1.039 61 Y CA -0.064 58.056 58.100 0.033 0.000 1.109 61 Y CB 3.257 41.692 38.460 -0.042 0.000 1.201 61 Y HN 0.938 9.370 8.280 0.253 0.000 0.458 62 T N -0.691 114.041 114.554 0.296 0.000 3.403 62 T HA 0.277 4.904 4.350 0.461 0.000 0.308 62 T C -0.207 174.636 174.700 0.237 0.000 0.952 62 T CA -1.265 61.031 62.100 0.327 0.000 0.970 62 T CB 0.332 69.329 68.868 0.214 0.000 1.189 62 T HN 0.343 8.726 8.240 0.239 0.000 0.528 63 S N 1.155 116.971 115.700 0.194 0.000 2.402 63 S HA -0.151 4.347 4.470 0.047 0.000 0.229 63 S C 1.080 175.609 174.600 -0.118 0.000 1.021 63 S CA 1.699 59.930 58.200 0.053 0.000 0.974 63 S CB 0.748 63.988 63.200 0.067 0.000 0.800 63 S HN -0.504 8.112 8.310 0.259 -0.151 0.484 64 G N 1.941 110.493 108.800 -0.413 0.000 2.213 64 G HA2 -0.371 2.692 3.960 -1.731 0.000 0.226 64 G HA3 -0.371 3.278 3.960 -0.517 0.000 0.226 64 G C -1.736 172.821 174.900 -0.572 0.000 0.992 64 G CA -0.205 44.349 45.100 -0.910 0.000 0.632 64 G HN -0.555 7.580 8.290 -0.259 0.000 0.511 65 R N 1.583 121.941 120.500 -0.237 0.000 2.640 65 R HA 0.489 4.967 4.340 -0.060 -0.173 0.240 65 R C -2.357 173.946 176.300 0.005 0.000 1.519 65 R CA -0.628 55.424 56.100 -0.080 0.000 1.570 65 R CB 0.974 31.233 30.300 -0.068 0.000 1.446 65 R HN -0.305 7.779 8.270 -0.165 0.087 0.738 66 D N 1.997 122.442 120.400 0.076 0.000 2.304 66 D HA 0.142 4.807 4.640 0.042 0.000 0.250 66 D C -1.015 175.291 176.300 0.010 0.000 1.107 66 D CA -0.137 53.886 54.000 0.037 0.000 0.885 66 D CB 1.792 42.554 40.800 -0.062 0.000 1.192 66 D HN -0.326 8.136 8.370 0.154 0.000 0.436 67 Q N 1.438 121.218 119.800 -0.033 0.000 2.425 67 Q HA 0.532 5.005 4.340 -0.039 -0.157 0.254 67 Q C -0.742 175.211 176.000 -0.078 0.000 1.032 67 Q CA -0.941 54.839 55.803 -0.039 0.000 0.798 67 Q CB 1.178 29.907 28.738 -0.015 0.000 1.210 67 Q HN 0.314 8.569 8.270 -0.024 0.000 0.491 68 I N 5.268 125.776 120.570 -0.104 0.000 2.330 68 I HA 0.219 4.319 4.170 -0.117 0.000 0.289 68 I C -1.462 174.637 176.117 -0.030 0.000 1.001 68 I CA -1.112 60.117 61.300 -0.118 0.000 1.193 68 I CB 1.864 39.721 38.000 -0.240 0.000 1.345 68 I HN 0.993 9.157 8.210 -0.077 0.000 0.461 69 K N 8.857 129.264 120.400 0.012 0.000 2.276 69 K HA 0.245 4.759 4.320 0.033 -0.174 0.283 69 K C -0.851 175.781 176.600 0.052 0.000 1.044 69 K CA -0.487 55.822 56.287 0.035 0.000 0.944 69 K CB 0.993 33.518 32.500 0.041 0.000 1.012 69 K HN 0.341 8.602 8.250 0.017 0.000 0.472 70 L N 6.602 127.853 121.223 0.047 0.000 2.305 70 L HA 0.455 4.834 4.340 0.065 0.000 0.281 70 L C -1.567 175.323 176.870 0.035 0.000 1.085 70 L CA -2.838 52.028 54.840 0.043 0.000 0.813 70 L CB 0.530 42.595 42.059 0.009 0.000 1.157 70 L HN 0.755 9.013 8.230 0.046 0.000 0.436 71 P HA 0.114 4.549 4.420 0.024 0.000 0.276 71 P C -1.262 176.041 177.300 0.005 0.000 1.261 71 P CA -1.309 61.801 63.100 0.016 0.000 0.800 71 P CB 0.680 32.386 31.700 0.011 0.000 1.066 72 K N -0.150 120.253 120.400 0.007 0.000 2.401 72 K HA -0.384 3.940 4.320 0.008 0.000 0.278 72 K C 0.822 177.415 176.600 -0.012 0.000 1.018 72 K CA 1.055 57.344 56.287 0.003 0.000 0.981 72 K CB 0.188 32.693 32.500 0.007 0.000 0.933 72 K HN 0.112 8.368 8.250 0.010 0.000 0.477 73 G N 6.092 114.880 108.800 -0.020 0.000 2.472 73 G HA2 -0.214 3.803 3.960 -0.029 0.000 0.205 73 G HA3 -0.214 3.727 3.960 -0.030 0.000 0.205 73 G C -1.892 172.956 174.900 -0.088 0.000 1.270 73 G CA -0.583 44.494 45.100 -0.038 0.000 0.974 73 G HN 0.582 8.760 8.290 -0.012 0.105 0.542 74 Q N 1.882 121.612 119.800 -0.117 0.000 2.288 74 Q HA 0.515 4.864 4.340 -0.328 -0.206 0.254 74 Q C -0.309 175.479 176.000 -0.353 0.000 0.932 74 Q CA 0.478 56.117 55.803 -0.273 0.000 0.902 74 Q CB 1.296 29.897 28.738 -0.228 0.000 1.203 74 Q HN 0.203 8.430 8.270 -0.071 0.000 0.415 75 S N 1.880 117.231 115.700 -0.583 0.000 2.538 75 S HA 0.373 4.560 4.470 -0.473 0.000 0.288 75 S C -1.979 172.052 174.600 -0.948 0.000 1.108 75 S CA -0.918 56.926 58.200 -0.593 0.000 0.971 75 S CB 3.437 66.419 63.200 -0.364 0.000 1.041 75 S HN 0.455 8.367 8.310 -0.663 0.000 0.483 76 Y N 1.531 121.454 120.300 -0.629 0.000 2.391 76 Y HA 0.566 5.058 4.550 -0.375 -0.166 0.341 76 Y C -1.071 174.450 175.900 -0.631 0.000 0.965 76 Y CA -1.690 56.123 58.100 -0.478 0.000 1.067 76 Y CB 2.980 41.273 38.460 -0.279 0.000 1.199 76 Y HN 0.248 8.190 8.280 -0.563 0.000 0.450 77 F N 0.441 120.552 119.950 0.269 0.000 2.556 77 F HA 0.969 5.788 4.527 0.120 -0.220 0.314 77 F C -0.973 175.073 175.800 0.410 0.000 1.106 77 F CA -1.931 56.186 58.000 0.195 0.000 0.911 77 F CB 4.029 42.997 39.000 -0.053 0.000 1.190 77 F HN 0.463 9.007 8.300 0.406 0.000 0.448 78 I N -5.284 115.589 120.570 0.506 0.000 3.174 78 I HA 0.783 5.441 4.170 0.602 -0.127 0.313 78 I C -2.445 173.967 176.117 0.491 0.000 1.155 78 I CA -2.931 58.666 61.300 0.494 0.000 0.977 78 I CB 4.656 42.833 38.000 0.295 0.000 1.248 78 I HN 0.745 9.191 8.210 0.394 0.000 0.453 79 C N 2.695 122.220 119.300 0.374 0.000 2.303 79 C HA 0.692 5.592 4.460 0.322 -0.248 0.326 79 C C -0.310 174.805 174.990 0.210 0.000 1.285 79 C CA -2.295 56.882 59.018 0.264 0.000 1.675 79 C CB 1.392 29.151 27.740 0.033 0.000 2.289 79 C HN 0.098 8.489 8.230 0.269 0.000 0.512 80 N N 6.799 125.626 118.700 0.212 0.000 2.251 80 N HA 0.043 4.859 4.740 0.128 0.000 0.217 80 N C -0.375 175.188 175.510 0.089 0.000 1.124 80 N CA -1.414 51.717 53.050 0.136 0.000 0.843 80 N CB -0.432 38.107 38.487 0.087 0.000 1.024 80 N HN -0.084 8.735 8.380 0.243 -0.293 0.501 81 F N 2.533 122.358 119.950 -0.209 0.000 2.553 81 F HA -0.026 4.347 4.527 -0.258 0.000 0.356 81 F C -1.236 174.431 175.800 -0.223 0.000 1.142 81 F CA -0.881 56.893 58.000 -0.378 0.000 1.322 81 F CB -0.738 37.694 39.000 -0.948 0.000 1.126 81 F HN -0.928 7.488 8.300 0.292 0.059 0.599 82 P HA -0.187 4.275 4.420 0.070 0.000 0.260 82 P C -0.598 176.841 177.300 0.232 0.000 1.185 82 P CA 1.241 64.390 63.100 0.081 0.000 0.763 82 P CB -0.363 31.357 31.700 0.033 0.000 0.776 83 G N 2.916 111.837 108.800 0.202 0.000 2.184 83 G HA2 -0.422 3.662 3.960 0.147 0.000 0.264 83 G HA3 -0.422 3.675 3.960 0.228 0.000 0.264 83 G C 0.847 175.950 174.900 0.338 0.000 0.975 83 G CA 0.762 45.997 45.100 0.226 0.000 0.642 83 G HN 0.197 8.628 8.290 0.139 -0.058 0.536 84 H N 1.259 120.445 119.070 0.195 0.000 2.333 84 H HA -0.232 4.569 4.556 0.409 0.000 0.302 84 H C 0.726 176.116 175.328 0.103 0.000 1.075 84 H CA 3.979 60.160 56.048 0.220 0.000 1.348 84 H CB 0.480 30.318 29.762 0.127 0.000 1.393 84 H HN -0.172 8.343 8.280 0.509 0.070 0.509 85 c N -0.532 118.186 118.600 0.198 0.000 2.413 85 c HA -0.277 4.491 4.570 0.071 -0.155 0.276 85 c C 2.095 176.212 174.090 0.045 0.000 1.248 85 c CA 2.700 59.081 56.329 0.087 0.000 1.742 85 c CB -1.549 41.002 42.510 0.068 0.000 2.017 85 c HN 0.417 8.777 8.230 0.217 0.000 0.481 86 Q N -1.227 118.613 119.800 0.066 0.000 2.364 86 Q HA -0.219 4.124 4.340 0.005 0.000 0.209 86 Q C 0.669 176.693 176.000 0.040 0.000 0.977 86 Q CA 2.543 58.367 55.803 0.036 0.000 0.885 86 Q CB -0.466 28.298 28.738 0.043 0.000 0.941 86 Q HN 0.519 8.847 8.270 0.096 0.000 0.464 87 S N -1.911 113.839 115.700 0.084 0.000 2.577 87 S HA 0.108 4.598 4.470 0.034 0.000 0.219 87 S C -0.547 174.109 174.600 0.093 0.000 0.962 87 S CA 0.341 58.591 58.200 0.082 0.000 0.921 87 S CB 0.638 63.905 63.200 0.112 0.000 0.789 87 S HN -0.602 7.598 8.310 0.125 0.184 0.497 88 G N -0.364 108.470 108.800 0.056 0.000 2.131 88 G HA2 -0.425 3.552 3.960 0.029 0.000 0.223 88 G HA3 -0.425 3.762 3.960 0.058 -0.192 0.223 88 G C -1.576 173.330 174.900 0.009 0.000 0.990 88 G CA 0.244 45.369 45.100 0.042 0.000 0.671 88 G HN -0.183 7.958 8.290 0.040 0.173 0.521 89 M N 2.825 122.392 119.600 -0.055 0.000 3.396 89 M HA 0.128 4.350 4.480 -0.430 0.000 0.255 89 M C -2.499 173.757 176.300 -0.074 0.000 1.398 89 M CA -0.475 54.636 55.300 -0.314 0.000 1.554 89 M CB -0.833 31.437 32.600 -0.550 0.000 1.070 89 M HN -0.621 7.667 8.290 -0.003 0.000 0.587 90 K N -0.558 119.955 120.400 0.189 0.000 2.587 90 K HA 0.805 5.738 4.320 0.740 -0.169 0.276 90 K C -2.171 174.856 176.600 0.712 0.000 0.956 90 K CA -1.183 55.425 56.287 0.535 0.000 0.857 90 K CB 3.616 36.243 32.500 0.212 0.000 1.431 90 K HN -0.534 7.767 8.250 0.157 0.043 0.420 91 I N -6.353 114.750 120.570 0.888 0.000 2.802 91 I HA 0.546 5.111 4.170 0.658 0.000 0.298 91 I C -2.918 173.458 176.117 0.433 0.000 1.176 91 I CA -1.865 59.846 61.300 0.685 0.000 1.025 91 I CB 4.593 42.923 38.000 0.550 0.000 1.243 91 I HN 0.627 9.394 8.210 0.928 0.000 0.424 92 A N 3.070 125.953 122.820 0.104 0.000 2.356 92 A HA 0.802 4.970 4.320 -0.496 -0.146 0.310 92 A C -1.235 176.228 177.584 -0.202 0.000 1.075 92 A CA -1.523 50.299 52.037 -0.358 0.000 0.746 92 A CB 2.165 20.780 19.000 -0.641 0.000 1.221 92 A HN 0.364 8.641 8.150 0.212 0.000 0.443 93 V N -1.575 118.134 119.914 -0.341 0.000 3.040 93 V HA 0.452 4.495 4.120 -0.129 0.000 0.312 93 V C -2.266 173.668 176.094 -0.267 0.000 1.115 93 V CA -2.892 59.258 62.300 -0.250 0.000 0.998 93 V CB 4.357 35.920 31.823 -0.435 0.000 1.042 93 V HN 0.374 8.251 8.190 -0.523 0.000 0.433 94 N N 2.003 120.646 118.700 -0.095 0.000 2.399 94 N HA 0.260 5.077 4.740 -0.126 -0.153 0.284 94 N C -1.694 173.835 175.510 0.032 0.000 1.025 94 N CA -0.465 52.545 53.050 -0.067 0.000 0.885 94 N CB 2.730 41.190 38.487 -0.044 0.000 1.339 94 N HN 0.186 8.587 8.380 0.034 0.000 0.487 95 A N 5.006 127.825 122.820 -0.001 0.000 2.288 95 A HA 0.455 4.999 4.320 0.114 -0.155 0.320 95 A C -1.112 176.490 177.584 0.030 0.000 1.217 95 A CA -1.967 50.100 52.037 0.050 0.000 0.840 95 A CB 1.855 20.874 19.000 0.031 0.000 1.179 95 A HN 0.728 8.732 8.150 -0.042 0.120 0.504 96 L N 0.000 121.247 121.223 0.040 0.000 2.949 96 L HA 0.000 4.348 4.340 0.013 0.000 0.249 96 L CA 0.000 54.853 54.840 0.021 0.000 0.813 96 L CB 0.000 42.066 42.059 0.012 0.000 0.961 96 L HN 0.000 8.165 8.230 0.058 0.100 0.502