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 2kvz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDFGKPNQVT VNYLDENNTS IAPSLYLSGL FNEAYNVPMK KIKGYTLLKY DATA SEQUENCE DSEILGVFTE SPQTINIIYQ KKAPEQALEH 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 4.522 4.480 0.070 0.000 0.227 1 M C 0.000 176.336 176.300 0.060 0.000 1.140 1 M CA 0.000 55.334 55.300 0.056 0.000 0.988 1 M CB 0.000 32.630 32.600 0.049 0.000 1.302 2 D N -0.389 120.060 120.400 0.082 0.000 2.562 2 D HA 0.081 4.742 4.640 0.035 0.000 0.246 2 D C -1.291 175.065 176.300 0.093 0.000 1.347 2 D CA -0.282 53.753 54.000 0.057 0.000 0.800 2 D CB 0.846 41.659 40.800 0.021 0.000 1.111 2 D HN -0.021 8.415 8.370 0.109 0.000 0.508 3 F N 1.008 120.949 119.950 -0.015 0.000 2.422 3 F HA 0.185 4.699 4.527 -0.021 0.000 0.333 3 F C 0.419 176.215 175.800 -0.006 0.000 1.095 3 F CA 0.899 58.890 58.000 -0.014 0.000 1.038 3 F CB 1.259 40.252 39.000 -0.013 0.000 1.156 3 F HN -0.676 7.766 8.300 0.237 0.000 0.483 4 G N 4.026 112.397 108.800 -0.714 0.000 2.147 4 G HA2 -0.409 3.214 3.960 -0.561 0.000 0.244 4 G HA3 -0.409 3.413 3.960 -0.229 0.000 0.244 4 G C -1.222 173.571 174.900 -0.179 0.000 1.005 4 G CA -0.061 44.783 45.100 -0.426 0.000 0.713 4 G HN 0.386 7.952 8.290 -1.206 0.000 0.515 5 K N 1.026 121.334 120.400 -0.154 0.000 2.527 5 K HA 0.387 4.688 4.320 -0.032 0.000 0.240 5 K C -2.527 174.043 176.600 -0.049 0.000 0.989 5 K CA -2.643 53.609 56.287 -0.057 0.000 0.985 5 K CB 0.696 33.187 32.500 -0.014 0.000 1.221 5 K HN -0.303 7.786 8.250 -0.214 0.032 0.458 6 P HA 0.144 4.548 4.420 -0.027 0.000 0.282 6 P C -1.286 176.062 177.300 0.079 0.000 1.249 6 P CA -1.082 62.021 63.100 0.005 0.000 0.806 6 P CB 1.376 33.084 31.700 0.013 0.000 0.984 7 N N -1.031 117.734 118.700 0.108 0.000 2.276 7 N HA -0.073 4.925 4.740 0.236 -0.117 0.212 7 N C -1.069 174.582 175.510 0.236 0.000 1.127 7 N CA -0.706 52.474 53.050 0.216 0.000 0.834 7 N CB -0.162 38.523 38.487 0.332 0.000 1.014 7 N HN 0.119 8.536 8.380 0.061 0.000 0.491 8 Q N -2.579 117.323 119.800 0.170 0.000 2.299 8 Q HA 0.015 4.612 4.340 0.208 -0.132 0.246 8 Q C -0.749 175.353 176.000 0.171 0.000 0.935 8 Q CA -0.333 55.585 55.803 0.192 0.000 0.887 8 Q CB 1.399 30.256 28.738 0.198 0.000 1.223 8 Q HN -0.643 7.605 8.270 0.133 0.102 0.439 9 V N 3.601 123.584 119.914 0.114 0.000 2.394 9 V HA 0.164 4.399 4.120 -0.032 -0.134 0.282 9 V C -0.409 175.612 176.094 -0.120 0.000 1.031 9 V CA -0.433 61.831 62.300 -0.059 0.000 0.881 9 V CB 0.847 32.489 31.823 -0.303 0.000 0.982 9 V HN 0.663 8.862 8.190 0.185 0.102 0.451 10 T N 10.684 125.137 114.554 -0.169 0.000 2.782 10 T HA 0.152 4.346 4.350 -0.480 -0.132 0.298 10 T C -0.974 173.583 174.700 -0.239 0.000 0.944 10 T CA 0.286 62.199 62.100 -0.312 0.000 1.001 10 T CB -0.714 67.965 68.868 -0.315 0.000 0.932 10 T HN 1.162 9.223 8.240 -0.115 0.111 0.524 11 V N 9.393 129.163 119.914 -0.241 0.000 2.385 11 V HA 0.061 4.186 4.120 -0.230 -0.143 0.269 11 V C -1.585 174.355 176.094 -0.257 0.000 1.043 11 V CA -0.771 61.379 62.300 -0.249 0.000 0.906 11 V CB -0.353 31.314 31.823 -0.261 0.000 0.995 11 V HN 1.201 9.136 8.190 -0.249 0.106 0.467 12 N N 7.487 126.045 118.700 -0.237 0.000 2.392 12 N HA 0.327 5.044 4.740 -0.038 0.000 0.283 12 N C -1.596 173.830 175.510 -0.140 0.000 1.003 12 N CA -0.842 52.136 53.050 -0.121 0.000 0.892 12 N CB 3.165 41.619 38.487 -0.055 0.000 1.193 12 N HN 0.473 8.719 8.380 -0.222 0.000 0.487 13 Y N 2.653 123.007 120.300 0.090 0.000 2.650 13 Y HA 0.261 5.132 4.550 0.249 -0.171 0.343 13 Y C -0.696 175.306 175.900 0.170 0.000 1.078 13 Y CA -0.681 57.527 58.100 0.181 0.000 1.356 13 Y CB -1.105 37.451 38.460 0.160 0.000 1.204 13 Y HN -0.184 8.281 8.280 0.309 0.000 0.508 14 L N 1.746 123.114 121.223 0.242 0.000 2.350 14 L HA 0.089 4.684 4.340 0.149 -0.166 0.275 14 L C 0.100 177.084 176.870 0.190 0.000 1.099 14 L CA -0.305 54.634 54.840 0.164 0.000 0.808 14 L CB 0.704 42.811 42.059 0.080 0.000 1.149 14 L HN 0.569 8.805 8.230 0.189 0.108 0.442 15 D N 1.408 121.885 120.400 0.129 0.000 2.178 15 D HA -0.119 4.679 4.640 0.092 -0.103 0.217 15 D C 0.546 176.842 176.300 -0.007 0.000 0.992 15 D CA 2.870 56.910 54.000 0.067 0.000 0.895 15 D CB 1.924 42.760 40.800 0.060 0.000 1.031 15 D HN 0.542 8.875 8.370 0.112 0.104 0.453 16 E N -4.224 115.978 120.200 0.003 0.000 2.097 16 E HA -0.039 4.301 4.350 -0.016 0.000 0.231 16 E C -0.081 176.523 176.600 0.007 0.000 1.073 16 E CA 0.856 57.251 56.400 -0.008 0.000 1.554 16 E CB 1.491 31.183 29.700 -0.013 0.000 3.728 16 E HN -0.006 8.368 8.360 0.024 0.000 1.007 17 N N 1.443 120.156 118.700 0.021 0.000 2.416 17 N HA 0.132 4.882 4.740 0.016 0.000 0.215 17 N C -1.337 174.188 175.510 0.026 0.000 1.208 17 N CA 0.453 53.517 53.050 0.024 0.000 0.834 17 N CB 0.186 38.693 38.487 0.033 0.000 1.072 17 N HN -0.267 8.283 8.380 0.025 -0.156 0.472 18 N N -3.222 115.492 118.700 0.024 0.000 2.741 18 N HA -0.274 4.480 4.740 0.025 0.000 0.251 18 N C -1.640 173.893 175.510 0.038 0.000 1.112 18 N CA 1.181 54.248 53.050 0.027 0.000 0.750 18 N CB -0.828 37.671 38.487 0.020 0.000 1.119 18 N HN 0.043 8.296 8.380 0.019 0.139 0.561 19 T N -0.111 114.472 114.554 0.048 0.000 2.795 19 T HA 0.099 4.480 4.350 0.052 0.000 0.282 19 T C -1.057 173.692 174.700 0.081 0.000 0.980 19 T CA -0.403 61.731 62.100 0.058 0.000 1.012 19 T CB 1.662 70.562 68.868 0.054 0.000 0.936 19 T HN -0.537 7.682 8.240 0.046 0.049 0.457 20 S N 5.822 121.574 115.700 0.086 0.000 2.448 20 S HA 0.218 4.904 4.470 0.152 -0.125 0.279 20 S C 1.200 175.871 174.600 0.119 0.000 1.195 20 S CA -0.420 57.852 58.200 0.121 0.000 1.051 20 S CB 0.069 63.336 63.200 0.112 0.000 0.948 20 S HN 0.553 8.906 8.310 0.070 0.000 0.493 21 I N 0.847 121.504 120.570 0.145 0.000 3.564 21 I HA 0.062 4.285 4.170 0.089 0.000 0.294 21 I C -1.280 174.877 176.117 0.068 0.000 1.289 21 I CA -0.383 60.983 61.300 0.110 0.000 1.325 21 I CB -0.077 38.008 38.000 0.142 0.000 1.039 21 I HN -0.039 8.283 8.210 0.188 0.000 0.474 22 A N 0.109 122.984 122.820 0.093 0.000 2.449 22 A HA 0.574 4.895 4.320 0.003 0.000 0.302 22 A C -3.095 174.553 177.584 0.107 0.000 1.048 22 A CA -2.940 49.121 52.037 0.040 0.000 0.708 22 A CB 0.918 19.852 19.000 -0.111 0.000 1.274 22 A HN -0.801 7.372 8.150 0.158 0.072 0.410 23 P HA -0.121 4.357 4.420 0.096 0.000 0.261 23 P C -0.447 176.936 177.300 0.140 0.000 1.173 23 P CA -0.002 63.159 63.100 0.102 0.000 0.760 23 P CB 0.372 32.124 31.700 0.086 0.000 0.783 24 S N 1.648 117.410 115.700 0.105 0.000 2.673 24 S HA -0.166 4.460 4.470 0.047 -0.127 0.308 24 S C -0.215 174.380 174.600 -0.008 0.000 1.246 24 S CA 0.685 58.891 58.200 0.011 0.000 1.077 24 S CB 0.443 63.570 63.200 -0.122 0.000 0.814 24 S HN 0.043 8.411 8.310 0.096 0.000 0.503 25 L N 7.609 128.842 121.223 0.017 0.000 2.278 25 L HA 0.237 4.682 4.340 0.175 0.000 0.287 25 L C -2.047 174.785 176.870 -0.063 0.000 1.072 25 L CA -0.756 54.135 54.840 0.085 0.000 0.819 25 L CB 1.206 43.393 42.059 0.212 0.000 1.176 25 L HN 0.700 8.852 8.230 0.028 0.095 0.435 26 Y N 7.249 127.574 120.300 0.041 0.000 2.600 26 Y HA 0.070 4.784 4.550 0.013 -0.156 0.351 26 Y C -0.189 175.722 175.900 0.018 0.000 1.042 26 Y CA -0.829 57.283 58.100 0.020 0.000 1.333 26 Y CB -0.879 37.588 38.460 0.012 0.000 1.172 26 Y HN 0.398 8.922 8.280 0.406 0.000 0.517 27 L N 6.448 127.725 121.223 0.089 0.000 2.485 27 L HA 0.054 4.446 4.340 0.086 0.000 0.279 27 L C -1.415 175.541 176.870 0.142 0.000 1.124 27 L CA 0.135 55.025 54.840 0.084 0.000 0.888 27 L CB 0.212 42.251 42.059 -0.034 0.000 1.217 27 L HN 0.764 8.997 8.230 0.006 0.000 0.464 28 S N 7.137 122.861 115.700 0.040 0.000 2.594 28 S HA 0.172 4.536 4.470 -0.176 0.000 0.322 28 S C -0.611 173.817 174.600 -0.286 0.000 1.085 28 S CA -1.459 56.668 58.200 -0.123 0.000 1.116 28 S CB 0.611 63.776 63.200 -0.060 0.000 0.979 28 S HN 0.146 8.484 8.310 0.047 0.000 0.465 29 G N 4.886 113.197 108.800 -0.816 0.000 3.234 29 G HA2 0.457 4.241 3.960 -0.294 0.000 0.159 29 G HA3 0.457 4.118 3.960 -0.701 -0.121 0.159 29 G C -1.854 172.665 174.900 -0.634 0.000 1.175 29 G CA -0.925 43.767 45.100 -0.679 0.000 0.900 29 G HN -0.118 7.283 8.290 -1.483 0.000 0.621 30 L N -0.768 120.205 121.223 -0.417 0.000 2.421 30 L HA 0.225 4.491 4.340 -0.123 0.000 0.263 30 L C -0.624 176.192 176.870 -0.090 0.000 1.122 30 L CA -0.746 54.001 54.840 -0.156 0.000 0.804 30 L CB 1.701 43.759 42.059 -0.001 0.000 1.150 30 L HN 0.354 8.899 8.230 -0.277 -0.482 0.457 31 F N 1.138 121.043 119.950 -0.074 0.000 2.456 31 F HA -0.253 4.304 4.527 0.050 0.000 0.358 31 F C -0.082 175.787 175.800 0.114 0.000 1.095 31 F CA 1.407 59.424 58.000 0.028 0.000 1.216 31 F CB 0.377 39.384 39.000 0.012 0.000 1.125 31 F HN -0.177 8.239 8.300 0.193 0.000 0.549 32 N N 4.756 123.124 118.700 -0.554 0.000 2.782 32 N HA -0.371 4.124 4.740 -0.408 0.000 0.251 32 N C -1.632 173.861 175.510 -0.028 0.000 1.101 32 N CA 1.552 54.379 53.050 -0.371 0.000 0.764 32 N CB -0.177 38.092 38.487 -0.364 0.000 1.122 32 N HN 0.123 8.097 8.380 -0.677 0.000 0.561 33 E N -1.540 118.773 120.200 0.188 0.000 2.249 33 E HA 0.121 4.553 4.350 0.136 0.000 0.280 33 E C -1.551 175.192 176.600 0.238 0.000 1.016 33 E CA -1.171 55.386 56.400 0.263 0.000 0.830 33 E CB 2.023 31.942 29.700 0.365 0.000 1.081 33 E HN -0.877 7.620 8.360 0.304 0.045 0.395 34 A N 7.287 130.153 122.820 0.077 0.000 2.395 34 A HA 0.313 4.756 4.320 -0.202 -0.245 0.286 34 A C -0.693 176.879 177.584 -0.020 0.000 1.193 34 A CA -0.294 51.699 52.037 -0.073 0.000 0.852 34 A CB -0.034 18.909 19.000 -0.096 0.000 1.118 34 A HN 0.486 8.674 8.150 0.064 0.000 0.524 35 Y N 3.249 123.482 120.300 -0.112 0.000 2.565 35 Y HA 0.209 4.799 4.550 0.067 0.000 0.325 35 Y C -1.234 174.618 175.900 -0.080 0.000 1.221 35 Y CA -2.220 55.847 58.100 -0.054 0.000 1.316 35 Y CB 1.280 39.640 38.460 -0.167 0.000 1.404 35 Y HN 0.102 7.972 8.280 -0.684 0.000 0.527 36 N N -0.324 118.510 118.700 0.223 0.000 2.384 36 N HA 0.227 4.953 4.740 -0.023 0.000 0.301 36 N C -1.407 174.227 175.510 0.206 0.000 1.133 36 N CA -1.050 52.065 53.050 0.109 0.000 0.853 36 N CB 2.380 40.908 38.487 0.068 0.000 1.241 36 N HN -0.055 8.513 8.380 0.312 0.000 0.502 37 V N -1.274 118.683 119.914 0.071 0.000 2.385 37 V HA 0.349 4.531 4.120 0.102 0.000 0.269 37 V C -2.110 174.004 176.094 0.034 0.000 1.043 37 V CA -2.908 59.413 62.300 0.036 0.000 0.906 37 V CB 0.263 32.014 31.823 -0.120 0.000 0.995 37 V HN 0.115 8.295 8.190 -0.017 0.000 0.467 38 P HA 0.103 4.590 4.420 0.110 0.000 0.276 38 P C -1.503 175.920 177.300 0.205 0.000 1.264 38 P CA 0.077 63.252 63.100 0.125 0.000 0.769 38 P CB 0.273 32.061 31.700 0.147 0.000 0.840 39 M N 4.172 123.899 119.600 0.212 0.000 2.465 39 M HA 0.208 5.005 4.480 0.528 0.000 0.316 39 M C -0.715 175.736 176.300 0.250 0.000 1.121 39 M CA -0.433 55.068 55.300 0.336 0.000 0.934 39 M CB 3.696 36.459 32.600 0.272 0.000 1.692 39 M HN 0.240 8.621 8.290 0.151 0.000 0.444 40 K N 1.721 122.252 120.400 0.219 0.000 2.482 40 K HA 0.272 4.584 4.320 -0.014 0.000 0.251 40 K C -1.539 174.902 176.600 -0.266 0.000 0.936 40 K CA -0.895 55.354 56.287 -0.062 0.000 0.791 40 K CB 2.581 34.951 32.500 -0.218 0.000 1.213 40 K HN 0.081 8.588 8.250 0.429 0.000 0.428 41 K N 5.624 125.917 120.400 -0.178 0.000 2.183 41 K HA -0.019 4.125 4.320 -0.294 0.000 0.272 41 K C -0.361 176.060 176.600 -0.298 0.000 1.113 41 K CA -0.392 55.770 56.287 -0.209 0.000 0.949 41 K CB -0.242 32.230 32.500 -0.047 0.000 1.365 41 K HN 0.369 8.560 8.250 -0.099 0.000 0.420 42 I N 6.603 126.899 120.570 -0.457 0.000 2.396 42 I HA -0.088 3.870 4.170 -0.354 0.000 0.289 42 I C -0.297 175.448 176.117 -0.620 0.000 1.056 42 I CA 0.479 61.515 61.300 -0.439 0.000 1.365 42 I CB 0.249 38.013 38.000 -0.393 0.000 1.407 42 I HN -0.064 7.747 8.210 -0.665 0.000 0.509 43 K N 3.599 123.705 120.400 -0.490 0.000 3.088 43 K HA -0.341 3.784 4.320 -0.326 0.000 0.273 43 K C -0.594 175.713 176.600 -0.489 0.000 1.111 43 K CA 0.789 56.760 56.287 -0.527 0.000 0.803 43 K CB -2.311 29.765 32.500 -0.707 0.000 1.226 43 K HN 0.908 8.951 8.250 -0.345 0.000 0.485 44 G N -2.778 105.836 108.800 -0.310 0.000 2.324 44 G HA2 -0.425 3.499 3.960 -0.059 0.000 0.292 44 G HA3 -0.425 3.491 3.960 -0.073 0.000 0.292 44 G C -0.534 174.388 174.900 0.036 0.000 1.079 44 G CA 0.370 45.403 45.100 -0.112 0.000 1.026 44 G HN -0.290 7.787 8.290 -0.291 0.038 0.506 45 Y N -1.681 118.642 120.300 0.038 0.000 2.376 45 Y HA 0.293 4.900 4.550 0.095 0.000 0.325 45 Y C -0.247 175.775 175.900 0.204 0.000 1.199 45 Y CA -2.770 55.401 58.100 0.118 0.000 1.206 45 Y CB 1.168 39.724 38.460 0.160 0.000 1.229 45 Y HN -0.733 7.496 8.280 -0.086 0.000 0.480 46 T N 3.179 117.948 114.554 0.358 0.000 2.837 46 T HA 0.079 4.582 4.350 0.256 0.000 0.285 46 T C -1.173 173.663 174.700 0.227 0.000 0.984 46 T CA -0.122 62.129 62.100 0.251 0.000 1.049 46 T CB 0.964 69.915 68.868 0.138 0.000 0.947 46 T HN 0.580 9.006 8.240 0.309 0.000 0.472 47 L N 7.428 128.740 121.223 0.148 0.000 2.638 47 L HA -0.184 4.012 4.340 -0.428 -0.113 0.273 47 L C -0.210 176.609 176.870 -0.084 0.000 1.147 47 L CA 0.889 55.652 54.840 -0.127 0.000 0.941 47 L CB -0.344 41.645 42.059 -0.117 0.000 1.251 47 L HN 0.545 8.890 8.230 0.193 0.000 0.479 48 L N 7.506 128.665 121.223 -0.107 0.000 1.994 48 L HA -0.129 4.182 4.340 -0.049 0.000 0.208 48 L C -0.040 176.765 176.870 -0.109 0.000 1.071 48 L CA 2.081 56.875 54.840 -0.078 0.000 0.745 48 L CB 0.850 42.869 42.059 -0.067 0.000 0.892 48 L HN 0.762 8.805 8.230 -0.149 0.097 0.431 49 K N -6.391 113.927 120.400 -0.137 0.000 2.842 49 K HA 0.061 4.220 4.320 -0.269 0.000 0.291 49 K C -2.653 173.873 176.600 -0.124 0.000 1.089 49 K CA -0.007 56.165 56.287 -0.191 0.000 0.883 49 K CB 1.279 33.671 32.500 -0.180 0.000 1.423 49 K HN -0.802 7.359 8.250 -0.149 0.000 0.368 50 Y N -1.692 118.538 120.300 -0.116 0.000 2.633 50 Y HA 1.000 5.677 4.550 -0.113 -0.195 0.339 50 Y C -1.497 174.355 175.900 -0.080 0.000 1.045 50 Y CA -3.015 55.020 58.100 -0.108 0.000 1.098 50 Y CB 2.652 41.043 38.460 -0.115 0.000 1.296 50 Y HN -0.100 7.708 8.280 -0.787 0.000 0.494 51 D N -0.155 120.323 120.400 0.130 0.000 2.339 51 D HA 0.042 4.660 4.640 -0.038 0.000 0.245 51 D C 0.365 176.739 176.300 0.122 0.000 1.115 51 D CA -0.222 53.806 54.000 0.048 0.000 0.917 51 D CB 1.941 42.759 40.800 0.030 0.000 1.192 51 D HN 0.097 8.568 8.370 0.169 0.000 0.428 52 S N 2.135 117.850 115.700 0.026 0.000 2.419 52 S HA -0.259 4.254 4.470 0.071 0.000 0.233 52 S C 0.028 174.659 174.600 0.051 0.000 1.016 52 S CA 2.457 60.681 58.200 0.039 0.000 0.974 52 S CB 0.238 63.429 63.200 -0.015 0.000 0.786 52 S HN 0.222 8.522 8.310 -0.017 0.000 0.492 53 E N 2.016 122.234 120.200 0.030 0.000 1.791 53 E HA -0.107 4.232 4.350 -0.019 0.000 0.263 53 E C -0.798 175.801 176.600 -0.003 0.000 1.213 53 E CA 0.008 56.408 56.400 0.001 0.000 0.991 53 E CB -0.730 28.967 29.700 -0.005 0.000 1.068 53 E HN -0.512 8.198 8.360 0.028 -0.333 0.417 54 I N -2.451 118.093 120.570 -0.044 0.000 4.738 54 I HA 0.351 4.496 4.170 -0.041 0.000 0.315 54 I C -0.707 175.218 176.117 -0.321 0.000 1.214 54 I CA -0.574 60.657 61.300 -0.113 0.000 1.337 54 I CB 2.035 39.955 38.000 -0.132 0.000 1.433 54 I HN -0.360 7.794 8.210 -0.044 0.030 0.472 55 L N 1.623 122.692 121.223 -0.257 0.000 2.325 55 L HA 0.034 4.081 4.340 -0.489 0.000 0.284 55 L C 0.015 176.716 176.870 -0.282 0.000 1.089 55 L CA 0.122 54.770 54.840 -0.321 0.000 0.836 55 L CB -0.888 41.055 42.059 -0.193 0.000 1.184 55 L HN -0.349 7.791 8.230 -0.150 0.000 0.444 56 G N 4.494 113.065 108.800 -0.381 0.000 2.637 56 G HA2 0.101 3.952 3.960 -0.182 0.000 0.112 56 G HA3 0.101 3.942 3.960 -0.199 0.000 0.112 56 G C -3.313 171.432 174.900 -0.258 0.000 1.181 56 G CA 0.355 45.305 45.100 -0.249 0.000 1.150 56 G HN -0.226 7.715 8.290 -0.582 0.000 0.561 57 V N -3.103 116.710 119.914 -0.169 0.000 3.007 57 V HA 0.776 4.983 4.120 -0.092 -0.143 0.311 57 V C -1.379 174.692 176.094 -0.038 0.000 1.120 57 V CA -2.946 59.294 62.300 -0.100 0.000 0.980 57 V CB 3.438 35.199 31.823 -0.103 0.000 1.033 57 V HN -0.137 7.973 8.190 -0.133 0.000 0.429 58 F N 2.393 122.374 119.950 0.051 0.000 2.546 58 F HA -0.027 4.559 4.527 0.098 0.000 0.388 58 F C 0.639 176.365 175.800 -0.123 0.000 1.051 58 F CA 1.580 59.589 58.000 0.015 0.000 1.130 58 F CB -0.693 38.313 39.000 0.010 0.000 1.044 58 F HN -0.074 8.391 8.300 0.275 0.000 0.553 59 T N 2.969 117.593 114.554 0.116 0.000 2.770 59 T HA 0.028 4.366 4.350 -0.020 0.000 0.281 59 T C 0.692 175.533 174.700 0.235 0.000 0.981 59 T CA -1.634 60.515 62.100 0.082 0.000 0.955 59 T CB 1.385 70.294 68.868 0.069 0.000 1.060 59 T HN -0.127 8.191 8.240 0.131 0.000 0.531 60 E N -1.067 119.286 120.200 0.254 0.000 2.476 60 E HA -0.094 4.526 4.350 0.449 0.000 0.191 60 E C -1.146 175.556 176.600 0.171 0.000 1.064 60 E CA 0.556 57.139 56.400 0.305 0.000 0.866 60 E CB 0.118 29.978 29.700 0.268 0.000 0.952 60 E HN 0.162 8.628 8.360 0.176 0.000 0.492 61 S N -2.247 113.537 115.700 0.140 0.000 2.541 61 S HA 0.400 4.924 4.470 0.089 0.000 0.280 61 S C -2.083 172.573 174.600 0.095 0.000 1.112 61 S CA -2.797 55.461 58.200 0.097 0.000 0.925 61 S CB 1.683 64.927 63.200 0.073 0.000 1.067 61 S HN -0.526 7.774 8.310 0.147 0.098 0.479 62 P HA 0.100 4.830 4.420 0.098 -0.251 0.257 62 P C -0.949 176.378 177.300 0.045 0.000 1.189 62 P CA -0.070 63.077 63.100 0.078 0.000 0.780 62 P CB -0.174 31.574 31.700 0.080 0.000 0.772 63 Q N 6.354 126.175 119.800 0.034 0.000 2.259 63 Q HA 0.117 4.465 4.340 0.013 0.000 0.246 63 Q C -1.455 174.529 176.000 -0.028 0.000 0.920 63 Q CA -0.289 55.518 55.803 0.007 0.000 0.895 63 Q CB 2.405 31.148 28.738 0.009 0.000 1.220 63 Q HN -0.131 8.169 8.270 0.050 0.000 0.439 64 T N 5.471 120.008 114.554 -0.029 0.000 2.791 64 T HA 0.417 4.888 4.350 -0.083 -0.170 0.288 64 T C -0.942 173.728 174.700 -0.049 0.000 0.999 64 T CA -0.314 61.754 62.100 -0.053 0.000 0.952 64 T CB 0.702 69.546 68.868 -0.040 0.000 0.938 64 T HN 0.181 8.412 8.240 -0.014 0.000 0.444 65 I N 7.661 128.185 120.570 -0.076 0.000 2.354 65 I HA 0.088 4.238 4.170 -0.033 0.000 0.292 65 I C -1.852 174.214 176.117 -0.084 0.000 0.989 65 I CA -0.958 60.302 61.300 -0.066 0.000 1.188 65 I CB 1.915 39.867 38.000 -0.080 0.000 1.342 65 I HN 0.812 8.851 8.210 -0.107 0.107 0.457 66 N N 7.909 126.582 118.700 -0.045 0.000 2.527 66 N HA 0.255 4.957 4.740 -0.063 0.000 0.236 66 N C -1.578 173.912 175.510 -0.032 0.000 0.999 66 N CA -0.681 52.344 53.050 -0.042 0.000 0.935 66 N CB 0.228 38.703 38.487 -0.020 0.000 1.132 66 N HN 0.571 8.940 8.380 -0.018 0.000 0.511 67 I N 4.479 124.998 120.570 -0.085 0.000 2.328 67 I HA 0.158 4.308 4.170 -0.032 0.000 0.287 67 I C -1.486 174.591 176.117 -0.067 0.000 1.012 67 I CA -0.366 60.876 61.300 -0.097 0.000 1.195 67 I CB 0.687 38.572 38.000 -0.192 0.000 1.350 67 I HN 0.501 8.635 8.210 -0.128 0.000 0.464 68 I N 7.193 127.697 120.570 -0.111 0.000 2.354 68 I HA 0.319 4.714 4.170 0.068 -0.185 0.292 68 I C -0.944 175.076 176.117 -0.162 0.000 0.989 68 I CA -1.201 60.069 61.300 -0.050 0.000 1.188 68 I CB 1.669 39.647 38.000 -0.037 0.000 1.342 68 I HN 0.322 8.463 8.210 -0.115 0.000 0.457 69 Y N 6.938 127.294 120.300 0.093 0.000 2.334 69 Y HA 0.277 5.028 4.550 0.113 -0.133 0.336 69 Y C -1.554 174.303 175.900 -0.071 0.000 0.960 69 Y CA -1.159 57.005 58.100 0.107 0.000 1.164 69 Y CB 1.411 40.037 38.460 0.277 0.000 1.155 69 Y HN 1.003 9.363 8.280 0.309 0.105 0.478 70 Q N 3.530 123.349 119.800 0.031 0.000 2.235 70 Q HA 0.365 4.598 4.340 -0.180 0.000 0.250 70 Q C -0.529 175.356 176.000 -0.192 0.000 0.909 70 Q CA -1.813 53.924 55.803 -0.109 0.000 0.910 70 Q CB 3.306 32.019 28.738 -0.041 0.000 1.223 70 Q HN 0.729 9.047 8.270 0.079 0.000 0.432 71 K N 7.093 127.276 120.400 -0.362 0.000 2.419 71 K HA -0.198 3.994 4.320 -0.214 0.000 0.282 71 K C 0.337 176.950 176.600 0.021 0.000 1.056 71 K CA 1.020 57.173 56.287 -0.222 0.000 1.035 71 K CB -0.133 32.259 32.500 -0.180 0.000 0.921 71 K HN 0.420 8.461 8.250 -0.349 0.000 0.472 72 K N 1.439 121.920 120.400 0.136 0.000 2.505 72 K HA -0.059 4.306 4.320 0.074 0.000 0.192 72 K C 0.011 176.660 176.600 0.081 0.000 1.025 72 K CA 0.332 56.681 56.287 0.104 0.000 1.086 72 K CB -0.139 32.435 32.500 0.124 0.000 0.840 72 K HN 0.120 8.528 8.250 0.262 0.000 0.514 73 A N 1.485 124.354 122.820 0.081 0.000 2.320 73 A HA 0.230 4.581 4.320 0.052 0.000 0.287 73 A C -1.900 175.705 177.584 0.034 0.000 1.181 73 A CA -1.737 50.333 52.037 0.056 0.000 0.831 73 A CB -0.789 18.248 19.000 0.061 0.000 1.102 73 A HN -0.407 7.699 8.150 0.097 0.103 0.513 74 P HA -0.068 4.371 4.420 0.032 0.000 0.271 74 P C -0.044 177.263 177.300 0.012 0.000 1.238 74 P CA -0.699 62.415 63.100 0.024 0.000 0.794 74 P CB 0.959 32.672 31.700 0.021 0.000 0.959 75 E N 0.087 120.300 120.200 0.022 0.000 2.545 75 E HA -0.102 4.308 4.350 -0.036 -0.082 0.271 75 E C -0.261 176.334 176.600 -0.008 0.000 1.508 75 E CA 0.080 56.484 56.400 0.006 0.000 1.774 75 E CB -1.460 28.280 29.700 0.067 0.000 1.460 75 E HN 0.352 8.733 8.360 0.034 0.000 0.449 76 Q N -0.761 119.032 119.800 -0.012 0.000 2.388 76 Q HA 0.006 4.343 4.340 -0.005 0.000 0.204 76 Q C 1.212 177.199 176.000 -0.022 0.000 0.946 76 Q CA 1.544 57.341 55.803 -0.009 0.000 0.880 76 Q CB 0.858 29.596 28.738 0.001 0.000 0.997 76 Q HN -0.157 7.980 8.270 -0.009 0.127 0.552 77 A N -2.132 120.673 122.820 -0.025 0.000 2.195 77 A HA 0.067 4.372 4.320 -0.024 0.000 0.210 77 A C -0.748 176.799 177.584 -0.063 0.000 1.165 77 A CA -0.118 51.901 52.037 -0.030 0.000 0.806 77 A CB 0.562 19.555 19.000 -0.013 0.000 0.847 77 A HN 0.052 8.191 8.150 -0.018 0.000 0.482 78 L N -0.902 120.263 121.223 -0.098 0.000 2.272 78 L HA 0.160 4.394 4.340 -0.177 0.000 0.289 78 L C -1.488 175.202 176.870 -0.300 0.000 1.032 78 L CA -0.378 54.344 54.840 -0.197 0.000 0.810 78 L CB 1.270 43.203 42.059 -0.209 0.000 1.205 78 L HN -0.788 7.426 8.230 -0.075 -0.029 0.422 79 E N 5.214 125.187 120.200 -0.378 0.000 2.158 79 E HA 0.218 4.356 4.350 -0.353 0.000 0.271 79 E C -1.293 174.894 176.600 -0.688 0.000 0.911 79 E CA -0.987 55.126 56.400 -0.478 0.000 0.767 79 E CB 2.168 31.591 29.700 -0.462 0.000 1.120 79 E HN 0.324 8.490 8.360 -0.323 0.000 0.405 80 H N 4.663 123.505 119.070 -0.380 0.000 2.641 80 H HA 0.221 4.558 4.556 -0.365 0.000 0.295 80 H C -0.779 174.251 175.328 -0.497 0.000 1.070 80 H CA -0.918 54.885 56.048 -0.409 0.000 1.257 80 H CB 0.606 30.182 29.762 -0.310 0.000 1.393 80 H HN 0.357 8.472 8.280 -0.276 0.000 0.464 81 H N 5.576 124.586 119.070 -0.100 0.000 2.761 81 H HA 0.042 4.603 4.556 0.009 0.000 0.284 81 H C -0.397 174.919 175.328 -0.020 0.000 1.105 81 H CA -0.810 55.216 56.048 -0.036 0.000 1.352 81 H CB 0.260 30.019 29.762 -0.005 0.000 1.423 81 H HN 0.387 8.534 8.280 -0.221 0.000 0.464 82 H N 4.771 123.992 119.070 0.252 0.000 2.604 82 H HA 0.123 4.768 4.556 0.149 0.000 0.306 82 H C -0.619 174.852 175.328 0.237 0.000 1.075 82 H CA -0.165 55.994 56.048 0.184 0.000 1.357 82 H CB 0.423 30.248 29.762 0.105 0.000 1.426 82 H HN 0.512 8.956 8.280 0.274 0.000 0.470 83 H N 2.607 121.768 119.070 0.151 0.000 2.985 83 H HA 0.160 4.790 4.556 0.123 0.000 0.360 83 H C 0.135 175.516 175.328 0.088 0.000 1.221 83 H CA -1.425 54.672 56.048 0.080 0.000 1.121 83 H CB 1.208 30.951 29.762 -0.032 0.000 1.854 83 H HN 0.613 8.921 8.280 0.047 0.000 0.551 84 H N 0.420 119.558 119.070 0.113 0.000 2.787 84 H HA 0.018 4.593 4.556 0.032 0.000 0.302 84 H C -0.316 175.072 175.328 0.101 0.000 1.098 84 H CA -0.092 55.995 56.048 0.066 0.000 1.192 84 H CB -1.726 28.086 29.762 0.084 0.000 1.316 84 H HN 0.675 9.033 8.280 0.130 0.000 0.590 85 H N 0.000 118.874 119.070 -0.327 0.000 2.539 85 H HA 0.000 4.308 4.556 -0.414 0.000 0.296 85 H CA 0.000 55.907 56.048 -0.235 0.000 1.023 85 H CB 0.000 29.716 29.762 -0.077 0.000 1.292 85 H HN 0.000 7.824 8.280 -0.531 0.137 0.496