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 1j47_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQDRVKRPIN AFIVWSRDQR RKMALENPRM RNSEISKQLG YQWKMLTEAE DATA SEQUENCE KWPFFQEAQK LQAMHREKYP NYKYRPRRKA KMLPK 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 4.485 4.480 0.008 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 Q N 2.681 122.487 119.800 0.011 0.000 2.282 2 Q HA 0.252 4.601 4.340 0.015 0.000 0.260 2 Q C -0.930 175.077 176.000 0.013 0.000 0.964 2 Q CA -0.351 55.460 55.803 0.012 0.000 0.880 2 Q CB 1.394 30.138 28.738 0.009 0.000 1.286 2 Q HN 0.151 8.427 8.270 0.010 0.000 0.445 3 D N 2.474 122.883 120.400 0.016 0.000 2.317 3 D HA 0.144 4.793 4.640 0.016 0.000 0.234 3 D C -0.822 175.478 176.300 -0.000 0.000 1.112 3 D CA -0.172 53.838 54.000 0.016 0.000 0.840 3 D CB 0.795 41.615 40.800 0.033 0.000 1.078 3 D HN 0.053 8.435 8.370 0.019 0.000 0.486 4 R N 3.718 124.217 120.500 -0.001 0.000 2.459 4 R HA 0.167 4.496 4.340 -0.018 0.000 0.281 4 R C -0.442 175.836 176.300 -0.036 0.000 1.050 4 R CA -0.417 55.677 56.100 -0.011 0.000 1.055 4 R CB 1.079 31.385 30.300 0.010 0.000 1.045 4 R HN 0.244 8.518 8.270 0.006 0.000 0.495 5 V N 3.563 123.427 119.914 -0.084 0.000 2.439 5 V HA 0.032 4.095 4.120 -0.095 0.000 0.282 5 V C -0.343 175.704 176.094 -0.078 0.000 1.039 5 V CA -0.236 61.969 62.300 -0.158 0.000 0.913 5 V CB 0.702 32.213 31.823 -0.519 0.000 0.983 5 V HN 0.158 8.316 8.190 -0.053 0.000 0.460 6 K N 6.827 127.203 120.400 -0.040 0.000 2.118 6 K HA 0.157 4.452 4.320 -0.042 0.000 0.267 6 K C -0.372 176.099 176.600 -0.213 0.000 0.991 6 K CA -0.649 55.594 56.287 -0.073 0.000 0.916 6 K CB 0.866 33.336 32.500 -0.050 0.000 1.041 6 K HN 0.105 8.363 8.250 0.014 0.000 0.455 7 R N 1.801 122.169 120.500 -0.220 0.000 2.643 7 R HA -0.002 4.051 4.340 -0.479 0.000 0.270 7 R C -1.379 174.647 176.300 -0.456 0.000 1.061 7 R CA -1.259 54.624 56.100 -0.362 0.000 1.107 7 R CB -0.767 29.386 30.300 -0.245 0.000 0.999 7 R HN 0.098 8.299 8.270 -0.116 0.000 0.460 8 P HA 0.036 4.204 4.420 -0.419 0.000 0.268 8 P C -1.460 175.694 177.300 -0.242 0.000 1.205 8 P CA -0.055 62.785 63.100 -0.433 0.000 0.771 8 P CB 0.515 32.001 31.700 -0.357 0.000 0.858 9 I N -1.709 118.756 120.570 -0.175 0.000 2.532 9 I HA 0.109 4.198 4.170 -0.135 0.000 0.292 9 I C -1.033 175.017 176.117 -0.111 0.000 1.014 9 I CA -0.426 60.796 61.300 -0.131 0.000 1.340 9 I CB 0.666 38.601 38.000 -0.109 0.000 1.422 9 I HN -0.231 7.880 8.210 -0.165 0.000 0.528 10 N N 3.735 122.374 118.700 -0.102 0.000 2.366 10 N HA -0.025 4.661 4.740 -0.091 0.000 0.277 10 N C 1.201 176.635 175.510 -0.127 0.000 1.275 10 N CA -0.249 52.741 53.050 -0.100 0.000 0.964 10 N CB 1.120 39.555 38.487 -0.087 0.000 1.167 10 N HN -0.027 8.294 8.380 -0.098 0.000 0.568 11 A N -0.271 122.438 122.820 -0.185 0.000 2.178 11 A HA -0.193 4.055 4.320 -0.120 0.000 0.218 11 A C 1.829 179.202 177.584 -0.352 0.000 1.157 11 A CA 2.753 54.651 52.037 -0.232 0.000 0.689 11 A CB -0.265 18.460 19.000 -0.458 0.000 0.787 11 A HN 0.513 8.545 8.150 -0.197 0.000 0.465 12 F N -0.723 118.891 119.950 -0.560 0.000 2.219 12 F HA -0.252 3.463 4.527 -1.353 0.000 0.294 12 F C 1.067 176.633 175.800 -0.390 0.000 1.086 12 F CA 2.739 60.276 58.000 -0.771 0.000 1.330 12 F CB 0.614 39.209 39.000 -0.673 0.000 1.047 12 F HN -0.249 7.901 8.300 -0.161 0.052 0.495 13 I N -0.644 119.773 120.570 -0.255 0.000 2.202 13 I HA -0.416 3.531 4.170 -0.373 0.000 0.242 13 I C 1.828 177.790 176.117 -0.258 0.000 1.091 13 I CA 2.347 63.486 61.300 -0.269 0.000 1.368 13 I CB -1.260 36.659 38.000 -0.135 0.000 1.058 13 I HN -0.769 7.373 8.210 -0.113 0.000 0.410 14 V N -0.542 119.270 119.914 -0.169 0.000 2.252 14 V HA -0.588 3.482 4.120 -0.082 0.000 0.249 14 V C 1.541 177.576 176.094 -0.098 0.000 1.056 14 V CA 4.542 66.791 62.300 -0.085 0.000 1.022 14 V CB -0.402 31.424 31.823 0.004 0.000 0.641 14 V HN -0.553 7.545 8.190 -0.152 0.000 0.445 15 W N -0.244 120.821 121.300 -0.391 0.000 2.358 15 W HA -0.365 4.039 4.660 -0.426 0.000 0.303 15 W C 1.426 177.647 176.519 -0.498 0.000 1.208 15 W CA 4.000 61.024 57.345 -0.536 0.000 1.274 15 W CB 0.078 29.044 29.460 -0.823 0.000 1.138 15 W HN -0.776 7.330 8.180 -0.123 0.000 0.515 16 S N 0.331 115.641 115.700 -0.650 0.000 2.406 16 S HA -0.384 3.478 4.470 -1.013 0.000 0.228 16 S C 2.356 176.647 174.600 -0.515 0.000 1.020 16 S CA 3.976 61.712 58.200 -0.773 0.000 0.965 16 S CB -0.266 62.440 63.200 -0.823 0.000 0.798 16 S HN 0.371 8.143 8.310 -0.588 0.186 0.488 17 R N 1.343 121.623 120.500 -0.366 0.000 2.096 17 R HA -0.343 3.859 4.340 -0.230 0.000 0.235 17 R C 2.184 178.335 176.300 -0.249 0.000 1.127 17 R CA 3.698 59.649 56.100 -0.249 0.000 0.968 17 R CB -0.159 30.039 30.300 -0.170 0.000 0.861 17 R HN 0.579 8.535 8.270 -0.342 0.110 0.440 18 D N -1.164 119.069 120.400 -0.278 0.000 2.137 18 D HA -0.111 4.429 4.640 -0.167 0.000 0.202 18 D C 2.051 178.150 176.300 -0.335 0.000 0.970 18 D CA 2.758 56.615 54.000 -0.237 0.000 0.837 18 D CB 0.177 40.881 40.800 -0.161 0.000 0.981 18 D HN -0.801 7.383 8.370 -0.301 0.006 0.475 19 Q N -0.357 119.095 119.800 -0.581 0.000 2.172 19 Q HA -0.211 3.839 4.340 -0.484 0.000 0.200 19 Q C 2.282 178.008 176.000 -0.457 0.000 0.964 19 Q CA 2.469 57.874 55.803 -0.663 0.000 0.855 19 Q CB 0.078 28.000 28.738 -1.360 0.000 0.918 19 Q HN 0.001 7.838 8.270 -0.721 0.000 0.444 20 R N -0.635 119.612 120.500 -0.421 0.000 2.073 20 R HA -0.372 3.812 4.340 -0.260 0.000 0.234 20 R C 2.155 178.340 176.300 -0.192 0.000 1.134 20 R CA 3.503 59.437 56.100 -0.276 0.000 0.952 20 R CB -0.027 30.126 30.300 -0.246 0.000 0.850 20 R HN 0.525 8.360 8.270 -0.480 0.147 0.433 21 R N -1.468 118.925 120.500 -0.179 0.000 2.073 21 R HA -0.296 3.981 4.340 -0.105 0.000 0.234 21 R C 1.952 178.185 176.300 -0.111 0.000 1.134 21 R CA 3.033 59.059 56.100 -0.124 0.000 0.952 21 R CB -0.426 29.807 30.300 -0.110 0.000 0.850 21 R HN -0.636 7.510 8.270 -0.206 0.000 0.433 22 K N -0.548 119.775 120.400 -0.129 0.000 2.057 22 K HA -0.325 3.951 4.320 -0.074 0.000 0.207 22 K C 2.409 178.956 176.600 -0.088 0.000 1.049 22 K CA 3.264 59.492 56.287 -0.099 0.000 0.931 22 K CB -0.168 32.266 32.500 -0.109 0.000 0.714 22 K HN -0.740 7.411 8.250 -0.164 0.000 0.440 23 M N -1.438 118.094 119.600 -0.112 0.000 2.296 23 M HA -0.240 4.203 4.480 -0.061 0.000 0.265 23 M C 1.530 177.792 176.300 -0.064 0.000 1.064 23 M CA 2.187 57.437 55.300 -0.082 0.000 1.109 23 M CB -0.198 32.343 32.600 -0.097 0.000 1.396 23 M HN -0.162 8.027 8.290 -0.155 0.008 0.430 24 A N -0.813 121.964 122.820 -0.072 0.000 1.975 24 A HA -0.092 4.341 4.320 -0.047 -0.141 0.215 24 A C 1.675 179.232 177.584 -0.044 0.000 1.170 24 A CA 2.327 54.331 52.037 -0.055 0.000 0.656 24 A CB -0.492 18.471 19.000 -0.061 0.000 0.821 24 A HN -0.238 7.718 8.150 -0.090 0.140 0.449 25 L N -2.954 118.241 121.223 -0.047 0.000 2.109 25 L HA -0.347 3.973 4.340 -0.032 0.000 0.207 25 L C 2.328 179.181 176.870 -0.028 0.000 1.086 25 L CA 2.831 57.650 54.840 -0.036 0.000 0.760 25 L CB -0.060 41.977 42.059 -0.037 0.000 0.910 25 L HN 0.138 8.242 8.230 -0.058 0.092 0.437 26 E N -2.537 117.645 120.200 -0.029 0.000 2.318 26 E HA -0.111 4.229 4.350 -0.016 0.000 0.193 26 E C -0.017 176.573 176.600 -0.018 0.000 0.998 26 E CA 1.264 57.652 56.400 -0.020 0.000 0.859 26 E CB 0.795 30.485 29.700 -0.017 0.000 0.812 26 E HN 0.060 8.398 8.360 -0.038 0.000 0.492 27 N N -1.681 117.005 118.700 -0.023 0.000 2.813 27 N HA 0.383 5.114 4.740 -0.015 0.000 0.282 27 N C -1.623 173.874 175.510 -0.022 0.000 1.748 27 N CA -2.957 50.082 53.050 -0.019 0.000 0.860 27 N CB -0.894 37.582 38.487 -0.018 0.000 1.204 27 N HN -0.257 7.885 8.380 -0.030 0.220 0.490 28 P HA -0.044 4.457 4.420 -0.025 -0.096 0.234 28 P C -0.288 177.001 177.300 -0.018 0.000 1.167 28 P CA 1.040 64.127 63.100 -0.021 0.000 0.763 28 P CB 0.302 31.991 31.700 -0.018 0.000 0.835 29 R N -3.560 116.930 120.500 -0.015 0.000 2.308 29 R HA 0.189 4.521 4.340 -0.013 0.000 0.202 29 R C -0.474 175.818 176.300 -0.013 0.000 0.898 29 R CA -0.764 55.329 56.100 -0.013 0.000 1.046 29 R CB -0.006 30.287 30.300 -0.011 0.000 1.026 29 R HN 0.041 8.227 8.270 -0.015 0.075 0.512 30 M N 0.714 120.305 119.600 -0.015 0.000 2.185 30 M HA -0.051 4.422 4.480 -0.011 0.000 0.357 30 M C -0.337 175.954 176.300 -0.016 0.000 1.260 30 M CA -0.301 54.991 55.300 -0.014 0.000 1.124 30 M CB 0.782 33.373 32.600 -0.015 0.000 1.600 30 M HN -0.743 7.377 8.290 -0.017 0.160 0.467 31 R N 4.170 124.662 120.500 -0.013 0.000 2.560 31 R HA 0.069 4.399 4.340 -0.016 0.000 0.270 31 R C 0.496 176.787 176.300 -0.014 0.000 1.074 31 R CA -0.426 55.666 56.100 -0.013 0.000 1.140 31 R CB 1.568 31.862 30.300 -0.009 0.000 1.073 31 R HN 0.239 8.503 8.270 -0.010 0.000 0.527 32 N N 1.966 120.656 118.700 -0.018 0.000 2.149 32 N HA -0.309 4.414 4.740 -0.028 0.000 0.188 32 N C 1.739 177.246 175.510 -0.005 0.000 1.019 32 N CA 3.764 56.802 53.050 -0.020 0.000 0.857 32 N CB -0.644 37.828 38.487 -0.025 0.000 0.997 32 N HN 0.626 8.995 8.380 -0.018 0.000 0.426 33 S N -1.498 114.202 115.700 0.000 0.000 2.402 33 S HA -0.241 4.239 4.470 0.016 0.000 0.229 33 S C 1.926 176.536 174.600 0.017 0.000 1.021 33 S CA 3.418 61.624 58.200 0.011 0.000 0.974 33 S CB -0.598 62.606 63.200 0.007 0.000 0.800 33 S HN 0.318 8.618 8.310 -0.004 0.008 0.484 34 E N 1.997 122.203 120.200 0.010 0.000 2.122 34 E HA -0.183 4.178 4.350 0.018 0.000 0.190 34 E C 2.206 178.820 176.600 0.023 0.000 0.977 34 E CA 2.485 58.893 56.400 0.013 0.000 0.820 34 E CB 0.084 29.785 29.700 0.003 0.000 0.770 34 E HN -0.697 7.541 8.360 0.003 0.125 0.462 35 I N 0.969 121.547 120.570 0.012 0.000 2.226 35 I HA -0.582 3.599 4.170 0.017 0.000 0.245 35 I C 1.740 177.884 176.117 0.045 0.000 1.100 35 I CA 4.447 65.754 61.300 0.012 0.000 1.374 35 I CB -0.258 37.727 38.000 -0.024 0.000 1.057 35 I HN 0.181 8.321 8.210 0.002 0.071 0.413 36 S N 0.400 116.130 115.700 0.049 0.000 2.374 36 S HA -0.446 4.094 4.470 0.117 0.000 0.227 36 S C 2.145 176.838 174.600 0.154 0.000 1.037 36 S CA 4.053 62.316 58.200 0.105 0.000 1.024 36 S CB -0.454 62.797 63.200 0.085 0.000 0.861 36 S HN 0.407 8.625 8.310 0.028 0.109 0.456 37 K N 1.188 121.654 120.400 0.110 0.000 2.057 37 K HA -0.316 4.081 4.320 0.129 0.000 0.207 37 K C 2.861 179.562 176.600 0.168 0.000 1.049 37 K CA 3.217 59.575 56.287 0.119 0.000 0.931 37 K CB -0.263 32.277 32.500 0.067 0.000 0.714 37 K HN -0.828 7.386 8.250 0.076 0.082 0.440 38 Q N -0.988 118.898 119.800 0.145 0.000 2.123 38 Q HA -0.223 4.228 4.340 0.185 0.000 0.199 38 Q C 2.553 178.738 176.000 0.308 0.000 0.966 38 Q CA 2.703 58.618 55.803 0.188 0.000 0.845 38 Q CB 0.000 28.805 28.738 0.111 0.000 0.907 38 Q HN -0.319 7.924 8.270 0.103 0.088 0.439 39 L N -0.708 120.685 121.223 0.283 0.000 2.046 39 L HA -0.408 4.206 4.340 0.458 0.000 0.208 39 L C 2.167 179.415 176.870 0.630 0.000 1.077 39 L CA 3.102 58.200 54.840 0.431 0.000 0.747 39 L CB -0.693 41.517 42.059 0.253 0.000 0.896 39 L HN 0.835 9.074 8.230 0.200 0.112 0.432 40 G N -1.907 107.203 108.800 0.517 0.000 2.418 40 G HA2 -0.389 3.856 3.960 0.475 0.000 0.217 40 G HA3 -0.389 3.728 3.960 0.261 0.000 0.217 40 G C 0.726 175.844 174.900 0.364 0.000 1.158 40 G CA 2.160 47.508 45.100 0.412 0.000 0.771 40 G HN 0.031 8.569 8.290 0.412 0.000 0.545 41 Y N 2.501 122.935 120.300 0.222 0.000 2.145 41 Y HA -0.393 4.232 4.550 0.125 0.000 0.286 41 Y C 1.828 177.835 175.900 0.179 0.000 1.145 41 Y CA 3.481 61.677 58.100 0.160 0.000 1.148 41 Y CB 0.241 38.775 38.460 0.123 0.000 0.981 41 Y HN -0.649 7.813 8.280 0.445 0.085 0.507 42 Q N -3.065 116.932 119.800 0.329 0.000 2.119 42 Q HA -0.329 4.063 4.340 0.086 0.000 0.201 42 Q C 2.624 178.694 176.000 0.116 0.000 0.972 42 Q CA 2.743 58.685 55.803 0.232 0.000 0.847 42 Q CB -0.185 28.819 28.738 0.443 0.000 0.903 42 Q HN 0.076 8.638 8.270 0.487 0.000 0.433 43 W N 0.796 122.103 121.300 0.011 0.000 2.374 43 W HA -0.310 3.980 4.660 -0.616 0.000 0.288 43 W C 1.522 177.932 176.519 -0.181 0.000 1.218 43 W CA 3.187 60.374 57.345 -0.263 0.000 1.245 43 W CB 0.128 29.579 29.460 -0.014 0.000 1.126 43 W HN 0.736 9.126 8.180 0.539 0.114 0.545 44 K N -4.739 115.630 120.400 -0.052 0.000 2.486 44 K HA -0.144 4.058 4.320 -0.196 0.000 0.194 44 K C 0.810 177.256 176.600 -0.257 0.000 1.033 44 K CA 1.926 58.114 56.287 -0.164 0.000 1.004 44 K CB -0.288 32.162 32.500 -0.084 0.000 0.798 44 K HN -0.498 7.790 8.250 0.085 0.013 0.495 45 M N -3.234 116.198 119.600 -0.281 0.000 2.441 45 M HA -0.042 4.301 4.480 -0.228 0.000 0.244 45 M C 0.011 176.173 176.300 -0.231 0.000 1.122 45 M CA -0.744 54.408 55.300 -0.247 0.000 1.041 45 M CB 0.826 33.286 32.600 -0.233 0.000 1.438 45 M HN -0.597 7.341 8.290 -0.248 0.203 0.484 46 L N -0.095 120.920 121.223 -0.347 0.000 2.397 46 L HA 0.008 4.207 4.340 -0.234 0.000 0.271 46 L C 0.145 176.837 176.870 -0.295 0.000 1.148 46 L CA -0.240 54.382 54.840 -0.364 0.000 0.825 46 L CB 0.095 41.755 42.059 -0.665 0.000 1.117 46 L HN -0.789 6.999 8.230 -0.439 0.179 0.456 47 T N -2.589 111.856 114.554 -0.182 0.000 2.849 47 T HA 0.037 4.309 4.350 -0.130 0.000 0.284 47 T C 0.842 175.481 174.700 -0.102 0.000 1.004 47 T CA -1.891 60.134 62.100 -0.124 0.000 1.021 47 T CB 2.143 70.968 68.868 -0.072 0.000 1.013 47 T HN -0.170 7.984 8.240 -0.144 0.000 0.527 48 E N 3.524 123.678 120.200 -0.076 0.000 2.085 48 E HA -0.457 3.873 4.350 -0.034 0.000 0.194 48 E C 1.589 178.217 176.600 0.047 0.000 0.994 48 E CA 3.775 60.153 56.400 -0.036 0.000 0.801 48 E CB -0.302 29.356 29.700 -0.069 0.000 0.743 48 E HN 0.656 8.966 8.360 -0.082 0.000 0.453 49 A N -1.763 121.068 122.820 0.019 0.000 1.933 49 A HA -0.147 4.223 4.320 0.085 0.000 0.218 49 A C 1.745 179.404 177.584 0.125 0.000 1.175 49 A CA 2.541 54.617 52.037 0.064 0.000 0.628 49 A CB -1.044 17.960 19.000 0.006 0.000 0.814 49 A HN -0.074 8.058 8.150 -0.021 0.006 0.444 50 E N -2.415 117.824 120.200 0.065 0.000 2.107 50 E HA -0.152 4.256 4.350 0.096 0.000 0.191 50 E C 2.416 179.104 176.600 0.148 0.000 0.982 50 E CA 2.404 58.852 56.400 0.080 0.000 0.809 50 E CB 0.195 29.901 29.700 0.011 0.000 0.756 50 E HN -0.516 7.758 8.360 0.016 0.096 0.459 51 K N -1.025 119.438 120.400 0.105 0.000 2.228 51 K HA -0.152 4.335 4.320 0.278 0.000 0.202 51 K C 1.647 178.545 176.600 0.497 0.000 1.051 51 K CA 2.467 58.888 56.287 0.223 0.000 0.960 51 K CB 0.001 32.534 32.500 0.055 0.000 0.743 51 K HN 0.190 8.276 8.250 0.030 0.182 0.458 52 W N 1.522 122.944 121.300 0.203 0.000 2.301 52 W HA -0.227 4.574 4.660 0.235 0.000 0.325 52 W C -1.757 174.870 176.519 0.179 0.000 1.250 52 W CA 4.071 61.523 57.345 0.178 0.000 1.261 52 W CB -1.992 27.487 29.460 0.031 0.000 1.157 52 W HN 0.643 8.842 8.180 0.394 0.218 0.473 53 P HA -0.330 3.772 4.420 -0.530 0.000 0.216 53 P C 1.630 178.675 177.300 -0.426 0.000 1.150 53 P CA 2.760 65.606 63.100 -0.423 0.000 0.843 53 P CB -0.762 30.710 31.700 -0.381 0.000 0.787 54 F N -4.513 115.432 119.950 -0.009 0.000 2.325 54 F HA -0.150 4.382 4.527 0.008 0.000 0.299 54 F C 2.063 177.803 175.800 -0.101 0.000 1.090 54 F CA 2.354 60.362 58.000 0.013 0.000 1.392 54 F CB -0.543 38.553 39.000 0.160 0.000 1.053 54 F HN -0.535 7.648 8.300 -0.030 0.100 0.521 55 F N 0.083 120.036 119.950 0.006 0.000 2.187 55 F HA -0.350 4.211 4.527 0.056 0.000 0.295 55 F C 1.798 177.411 175.800 -0.311 0.000 1.091 55 F CA 4.248 62.196 58.000 -0.086 0.000 1.308 55 F CB 0.116 39.074 39.000 -0.069 0.000 1.030 55 F HN -0.219 8.074 8.300 0.250 0.157 0.487 56 Q N 0.878 120.399 119.800 -0.466 0.000 2.050 56 Q HA -0.408 3.645 4.340 -0.479 0.000 0.202 56 Q C 1.964 177.829 176.000 -0.226 0.000 0.980 56 Q CA 3.497 58.993 55.803 -0.513 0.000 0.840 56 Q CB -0.059 28.232 28.738 -0.744 0.000 0.898 56 Q HN 0.480 8.369 8.270 -0.636 0.000 0.424 57 E N -0.304 119.787 120.200 -0.181 0.000 2.072 57 E HA -0.333 3.966 4.350 -0.085 0.000 0.191 57 E C 2.011 178.585 176.600 -0.044 0.000 0.985 57 E CA 2.830 59.178 56.400 -0.088 0.000 0.801 57 E CB -0.072 29.595 29.700 -0.055 0.000 0.750 57 E HN -0.328 7.896 8.360 -0.226 0.000 0.452 58 A N -0.874 121.925 122.820 -0.036 0.000 1.933 58 A HA -0.341 3.963 4.320 -0.027 0.000 0.218 58 A C 1.780 179.352 177.584 -0.020 0.000 1.175 58 A CA 3.198 55.215 52.037 -0.032 0.000 0.628 58 A CB -0.611 18.350 19.000 -0.065 0.000 0.814 58 A HN -0.521 7.607 8.150 -0.038 0.000 0.444 59 Q N -1.104 118.687 119.800 -0.016 0.000 2.119 59 Q HA -0.368 3.989 4.340 0.028 0.000 0.201 59 Q C 1.980 177.983 176.000 0.004 0.000 0.972 59 Q CA 3.135 58.944 55.803 0.009 0.000 0.847 59 Q CB -0.186 28.560 28.738 0.013 0.000 0.903 59 Q HN -0.245 7.908 8.270 -0.036 0.096 0.433 60 K N 0.477 120.867 120.400 -0.015 0.000 2.057 60 K HA -0.277 4.044 4.320 0.002 0.000 0.207 60 K C 2.270 178.873 176.600 0.006 0.000 1.049 60 K CA 3.293 59.576 56.287 -0.006 0.000 0.931 60 K CB -0.245 32.242 32.500 -0.021 0.000 0.714 60 K HN -0.491 7.628 8.250 -0.037 0.109 0.440 61 L N -2.057 119.166 121.223 0.000 0.000 2.083 61 L HA -0.366 3.983 4.340 0.015 0.000 0.209 61 L C 2.061 178.952 176.870 0.035 0.000 1.083 61 L CA 3.162 58.007 54.840 0.009 0.000 0.752 61 L CB -0.476 41.575 42.059 -0.014 0.000 0.899 61 L HN -0.035 8.109 8.230 -0.010 0.080 0.433 62 Q N -0.857 118.960 119.800 0.028 0.000 2.119 62 Q HA -0.421 3.954 4.340 0.058 0.000 0.201 62 Q C 2.375 178.429 176.000 0.089 0.000 0.972 62 Q CA 3.307 59.144 55.803 0.056 0.000 0.847 62 Q CB -0.001 28.762 28.738 0.041 0.000 0.903 62 Q HN 0.121 8.300 8.270 0.012 0.099 0.433 63 A N 0.067 122.922 122.820 0.058 0.000 1.897 63 A HA -0.240 4.115 4.320 0.059 0.000 0.215 63 A C 1.901 179.507 177.584 0.037 0.000 1.181 63 A CA 3.022 55.089 52.037 0.049 0.000 0.620 63 A CB -0.862 18.157 19.000 0.033 0.000 0.821 63 A HN 0.197 8.280 8.150 0.042 0.092 0.443 64 M N -0.005 119.614 119.600 0.032 0.000 2.159 64 M HA -0.438 4.032 4.480 -0.018 0.000 0.263 64 M C 1.842 178.146 176.300 0.006 0.000 1.063 64 M CA 3.828 59.132 55.300 0.007 0.000 1.110 64 M CB 0.114 32.720 32.600 0.010 0.000 1.374 64 M HN 0.367 8.569 8.290 0.033 0.108 0.411 65 H N -0.457 118.594 119.070 -0.031 0.000 2.357 65 H HA -0.291 4.240 4.556 -0.041 0.000 0.301 65 H C 1.817 177.141 175.328 -0.007 0.000 1.082 65 H CA 4.441 60.476 56.048 -0.023 0.000 1.342 65 H CB 0.207 29.961 29.762 -0.013 0.000 1.389 65 H HN -0.006 8.361 8.280 0.157 0.008 0.511 66 R N -0.115 120.423 120.500 0.063 0.000 2.096 66 R HA -0.344 4.043 4.340 0.079 0.000 0.235 66 R C 2.214 178.486 176.300 -0.047 0.000 1.127 66 R CA 3.159 59.284 56.100 0.040 0.000 0.968 66 R CB -0.071 30.278 30.300 0.082 0.000 0.861 66 R HN 0.008 8.169 8.270 0.128 0.186 0.440 67 E N -1.667 118.488 120.200 -0.075 0.000 2.150 67 E HA -0.238 4.074 4.350 -0.064 0.000 0.193 67 E C 1.495 177.968 176.600 -0.212 0.000 0.985 67 E CA 2.316 58.655 56.400 -0.102 0.000 0.814 67 E CB -0.108 29.545 29.700 -0.078 0.000 0.752 67 E HN -0.046 8.081 8.360 -0.048 0.205 0.466 68 K N -1.657 118.521 120.400 -0.369 0.000 2.076 68 K HA -0.163 3.828 4.320 -0.548 0.000 0.204 68 K C 0.699 176.725 176.600 -0.957 0.000 1.051 68 K CA 2.011 57.860 56.287 -0.731 0.000 0.949 68 K CB 1.289 33.201 32.500 -0.979 0.000 0.726 68 K HN -0.709 7.223 8.250 -0.326 0.123 0.443 69 Y N -2.692 117.490 120.300 -0.197 0.000 2.662 69 Y HA 0.435 4.967 4.550 -0.030 0.000 0.358 69 Y C -2.118 173.787 175.900 0.009 0.000 1.041 69 Y CA -3.211 54.840 58.100 -0.081 0.000 1.184 69 Y CB -0.409 37.992 38.460 -0.099 0.000 1.114 69 Y HN -0.264 7.752 8.280 -0.438 0.000 0.650 70 P HA -0.035 4.508 4.420 0.092 -0.068 0.222 70 P C -0.094 177.287 177.300 0.134 0.000 1.147 70 P CA 1.527 64.685 63.100 0.096 0.000 0.790 70 P CB 0.247 31.975 31.700 0.047 0.000 0.780 71 N N -4.240 114.555 118.700 0.158 0.000 2.251 71 N HA -0.045 4.754 4.740 0.099 0.000 0.217 71 N C -1.139 174.460 175.510 0.148 0.000 1.124 71 N CA -0.424 52.701 53.050 0.125 0.000 0.843 71 N CB 0.408 38.948 38.487 0.088 0.000 1.024 71 N HN -0.346 8.099 8.380 0.180 0.042 0.501 72 Y N 2.473 122.838 120.300 0.108 0.000 2.379 72 Y HA -0.182 4.409 4.550 0.067 0.000 0.337 72 Y C -1.346 174.617 175.900 0.105 0.000 1.238 72 Y CA 1.046 59.208 58.100 0.103 0.000 1.405 72 Y CB 0.815 39.366 38.460 0.151 0.000 1.310 72 Y HN -0.640 7.684 8.280 0.360 0.171 0.569 73 K N 7.624 127.631 120.400 -0.656 0.000 2.468 73 K HA 0.217 4.556 4.320 0.033 0.000 0.252 73 K C -2.190 174.242 176.600 -0.280 0.000 0.932 73 K CA -1.350 54.785 56.287 -0.254 0.000 0.794 73 K CB 2.582 34.970 32.500 -0.185 0.000 1.241 73 K HN -0.006 7.310 8.250 -1.557 0.000 0.428 74 Y N 4.307 124.597 120.300 -0.016 0.000 2.436 74 Y HA 0.011 4.670 4.550 0.182 0.000 0.343 74 Y C -0.574 175.319 175.900 -0.011 0.000 1.008 74 Y CA -0.702 57.447 58.100 0.082 0.000 1.241 74 Y CB 0.335 38.880 38.460 0.141 0.000 1.153 74 Y HN 0.232 8.674 8.280 0.271 0.000 0.521 75 R N 9.110 129.403 120.500 -0.345 0.000 2.363 75 R HA 0.423 4.501 4.340 -0.436 0.000 0.297 75 R C -2.464 173.561 176.300 -0.459 0.000 1.208 75 R CA -2.991 52.865 56.100 -0.406 0.000 1.121 75 R CB -0.046 30.124 30.300 -0.216 0.000 1.124 75 R HN 0.122 8.353 8.270 -0.065 0.000 0.561 76 P HA 0.107 4.388 4.420 -0.231 0.000 0.277 76 P C -0.981 176.216 177.300 -0.171 0.000 1.240 76 P CA -0.795 62.075 63.100 -0.383 0.000 0.798 76 P CB 0.813 32.282 31.700 -0.386 0.000 0.979 77 R N 2.830 123.285 120.500 -0.075 0.000 2.248 77 R HA 0.004 4.309 4.340 -0.058 0.000 0.337 77 R C -0.349 175.930 176.300 -0.036 0.000 1.085 77 R CA -0.127 55.946 56.100 -0.046 0.000 0.934 77 R CB -0.231 30.059 30.300 -0.017 0.000 1.034 77 R HN 0.138 8.386 8.270 -0.037 0.000 0.465 78 R N 4.589 125.063 120.500 -0.044 0.000 2.560 78 R HA 0.086 4.413 4.340 -0.022 0.000 0.270 78 R C -0.241 176.048 176.300 -0.018 0.000 1.074 78 R CA -0.782 55.300 56.100 -0.029 0.000 1.140 78 R CB 1.000 31.279 30.300 -0.035 0.000 1.073 78 R HN 0.137 8.374 8.270 -0.055 0.000 0.527 79 K N 0.594 120.987 120.400 -0.011 0.000 2.218 79 K HA 0.062 4.377 4.320 -0.007 0.000 0.276 79 K C -0.179 176.416 176.600 -0.009 0.000 1.022 79 K CA -0.620 55.663 56.287 -0.007 0.000 0.946 79 K CB 0.722 33.220 32.500 -0.003 0.000 1.000 79 K HN 0.143 8.388 8.250 -0.009 0.000 0.468 80 A N 2.904 125.719 122.820 -0.008 0.000 2.544 80 A HA -0.216 4.098 4.320 -0.010 0.000 0.286 80 A C -0.623 176.957 177.584 -0.007 0.000 1.274 80 A CA 0.839 52.871 52.037 -0.008 0.000 0.943 80 A CB -0.608 18.388 19.000 -0.007 0.000 1.032 80 A HN 0.358 8.503 8.150 -0.007 0.000 0.560 81 K N 5.495 125.890 120.400 -0.008 0.000 2.367 81 K HA 0.183 4.500 4.320 -0.004 0.000 0.263 81 K C -1.270 175.327 176.600 -0.006 0.000 1.000 81 K CA -0.352 55.932 56.287 -0.006 0.000 0.891 81 K CB 1.063 33.559 32.500 -0.006 0.000 1.117 81 K HN 0.005 8.249 8.250 -0.010 0.000 0.443 82 M N 6.300 125.897 119.600 -0.005 0.000 2.035 82 M HA 0.226 4.703 4.480 -0.005 0.000 0.286 82 M C -1.461 174.837 176.300 -0.003 0.000 0.907 82 M CA -0.089 55.209 55.300 -0.005 0.000 0.935 82 M CB 0.862 33.459 32.600 -0.005 0.000 1.557 82 M HN 0.400 8.687 8.290 -0.004 0.000 0.426 83 L N 7.757 128.979 121.223 -0.003 0.000 2.292 83 L HA 0.450 4.789 4.340 -0.001 0.000 0.284 83 L C -1.439 175.430 176.870 -0.002 0.000 1.065 83 L CA -2.168 52.671 54.840 -0.002 0.000 0.806 83 L CB -0.257 41.801 42.059 -0.001 0.000 1.175 83 L HN 0.116 8.344 8.230 -0.003 0.000 0.431 84 P HA 0.138 4.557 4.420 -0.002 0.000 0.277 84 P C -1.514 175.785 177.300 -0.001 0.000 1.240 84 P CA -0.565 62.534 63.100 -0.001 0.000 0.798 84 P CB 0.560 32.259 31.700 -0.001 0.000 0.979 85 K N 0.000 120.400 120.400 -0.001 0.000 2.780 85 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 85 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 85 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 85 K HN 0.000 8.249 8.250 -0.001 0.000 0.543