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 2l0y_1_A DATA FIRST_RESID 1 DATA SEQUENCE NGNINWNSPC LGGMASGPcG EQFKSAFScF HYSTEEIKGS DcVDQFRAMQ DATA SEQUENCE EcMQKYPDLY 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 N HA 0.000 4.623 4.740 -0.196 0.000 0.220 1 N C 0.000 175.439 175.510 -0.118 0.000 1.280 1 N CA 0.000 52.982 53.050 -0.113 0.000 0.885 1 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 2 G N 1.479 110.256 108.800 -0.037 0.000 2.130 2 G HA2 -0.254 3.678 3.960 -0.046 0.000 0.216 2 G HA3 -0.254 3.712 3.960 0.010 0.000 0.216 2 G C -1.736 173.184 174.900 0.033 0.000 0.999 2 G CA -0.152 44.945 45.100 -0.005 0.000 0.686 2 G HN 0.103 8.370 8.290 -0.040 0.000 0.515 3 N N -2.767 115.948 118.700 0.024 0.000 2.354 3 N HA -0.053 4.718 4.740 0.053 0.000 0.246 3 N C 0.480 175.809 175.510 -0.302 0.000 1.285 3 N CA 0.122 53.149 53.050 -0.038 0.000 0.925 3 N CB 0.938 39.451 38.487 0.043 0.000 1.174 3 N HN -0.431 7.962 8.380 0.021 0.000 0.478 4 I N 1.867 122.087 120.570 -0.583 0.000 2.406 4 I HA -0.185 3.616 4.170 -0.616 0.000 0.249 4 I C 0.481 176.207 176.117 -0.652 0.000 1.122 4 I CA 0.752 61.570 61.300 -0.804 0.000 1.431 4 I CB -0.155 36.969 38.000 -1.461 0.000 1.087 4 I HN -0.018 7.841 8.210 -0.585 0.000 0.424 5 N N -1.696 116.579 118.700 -0.709 0.000 2.411 5 N HA -0.211 4.347 4.740 -0.304 0.000 0.286 5 N C 0.083 175.418 175.510 -0.291 0.000 1.382 5 N CA 0.240 53.054 53.050 -0.393 0.000 0.630 5 N CB -0.293 38.078 38.487 -0.194 0.000 0.904 5 N HN -0.300 7.540 8.380 -0.899 0.000 0.516 6 W N 0.966 122.286 121.300 0.033 0.000 3.204 6 W HA -0.114 4.568 4.660 0.036 0.000 0.249 6 W C 0.501 177.016 176.519 -0.007 0.000 1.322 6 W CA -0.368 56.990 57.345 0.021 0.000 1.593 6 W CB -0.541 28.932 29.460 0.021 0.000 1.122 6 W HN 0.270 8.418 8.180 -0.053 0.000 0.710 7 N N -1.147 117.635 118.700 0.138 0.000 2.512 7 N HA -0.202 4.589 4.740 0.085 0.000 0.183 7 N C -0.039 175.501 175.510 0.051 0.000 1.073 7 N CA 1.062 54.160 53.050 0.079 0.000 0.911 7 N CB 0.244 38.761 38.487 0.050 0.000 0.964 7 N HN -0.169 8.190 8.380 0.094 0.077 0.447 8 S N 3.559 119.286 115.700 0.045 0.000 2.575 8 S HA 0.027 4.511 4.470 0.022 0.000 0.295 8 S C -1.757 172.860 174.600 0.028 0.000 1.267 8 S CA 0.498 58.717 58.200 0.032 0.000 1.074 8 S CB -0.133 63.087 63.200 0.034 0.000 0.829 8 S HN -0.822 7.463 8.310 0.044 0.051 0.497 9 P HA -0.004 4.418 4.420 0.004 0.000 0.265 9 P C 0.577 177.874 177.300 -0.006 0.000 1.193 9 P CA 0.885 63.989 63.100 0.007 0.000 0.765 9 P CB 0.357 32.063 31.700 0.009 0.000 0.823 10 C N 0.071 119.356 119.300 -0.025 0.000 5.878 10 C HA -0.372 4.058 4.460 -0.050 0.000 0.327 10 C C 2.173 177.096 174.990 -0.111 0.000 2.421 10 C CA 1.779 60.768 59.018 -0.048 0.000 2.184 10 C CB -1.673 26.053 27.740 -0.023 0.000 3.220 10 C HN 0.620 8.837 8.230 -0.022 0.000 0.271 11 L N 0.885 122.044 121.223 -0.107 0.000 2.017 11 L HA -0.334 3.763 4.340 -0.405 0.000 0.208 11 L C 1.313 178.010 176.870 -0.289 0.000 1.073 11 L CA 2.720 57.425 54.840 -0.225 0.000 0.745 11 L CB -0.239 41.807 42.059 -0.021 0.000 0.894 11 L HN -0.124 8.014 8.230 -0.042 0.066 0.432 12 G N -2.034 106.714 108.800 -0.086 0.000 2.442 12 G HA2 -0.433 3.602 3.960 0.023 0.000 0.219 12 G HA3 -0.433 3.565 3.960 0.008 -0.033 0.219 12 G C 0.907 175.728 174.900 -0.131 0.000 1.141 12 G CA 2.650 47.722 45.100 -0.046 0.000 0.763 12 G HN 0.435 8.709 8.290 -0.026 0.000 0.554 13 G N -1.619 107.104 108.800 -0.128 0.000 2.509 13 G HA2 -0.195 3.735 3.960 -0.050 0.000 0.218 13 G HA3 -0.195 3.727 3.960 -0.064 0.000 0.218 13 G C 0.215 175.027 174.900 -0.147 0.000 1.124 13 G CA 0.900 45.943 45.100 -0.096 0.000 0.776 13 G HN 0.424 8.571 8.290 -0.105 0.079 0.547 14 M N -1.541 117.834 119.600 -0.375 0.000 2.545 14 M HA 0.070 4.405 4.480 -0.242 0.000 0.264 14 M C 0.269 176.180 176.300 -0.648 0.000 1.155 14 M CA 1.673 56.652 55.300 -0.534 0.000 1.162 14 M CB 1.566 33.681 32.600 -0.808 0.000 1.330 14 M HN -0.664 7.219 8.290 -0.454 0.135 0.479 15 A N -2.071 120.310 122.820 -0.733 0.000 2.233 15 A HA 0.034 4.268 4.320 -0.383 -0.144 0.230 15 A C -0.799 176.594 177.584 -0.319 0.000 1.347 15 A CA -0.352 51.401 52.037 -0.472 0.000 1.087 15 A CB -1.157 17.596 19.000 -0.411 0.000 0.871 15 A HN -0.027 7.501 8.150 -0.858 0.107 0.519 16 S N -2.094 113.453 115.700 -0.256 0.000 2.685 16 S HA 0.163 4.529 4.470 -0.174 0.000 0.282 16 S C -1.397 173.060 174.600 -0.238 0.000 1.159 16 S CA -0.728 57.363 58.200 -0.181 0.000 0.833 16 S CB 2.465 65.610 63.200 -0.093 0.000 1.151 16 S HN -0.725 7.260 8.310 -0.287 0.153 0.485 17 G N 0.663 109.346 108.800 -0.195 0.000 2.725 17 G HA2 -0.208 3.683 3.960 -0.115 0.000 0.220 17 G HA3 -0.208 3.311 3.960 -0.735 0.000 0.220 17 G C -1.023 173.687 174.900 -0.317 0.000 1.357 17 G CA -0.343 44.565 45.100 -0.319 0.000 0.866 17 G HN -0.051 8.169 8.290 -0.117 0.000 0.548 18 P HA -0.223 4.088 4.420 -0.181 0.000 0.220 18 P C -0.371 176.836 177.300 -0.154 0.000 1.155 18 P CA 2.011 64.964 63.100 -0.246 0.000 0.880 18 P CB 0.076 31.576 31.700 -0.333 0.000 0.790 19 c N -3.803 114.668 118.600 -0.215 0.000 2.884 19 c HA 0.361 4.888 4.570 -0.072 0.000 0.287 19 c C 1.648 175.650 174.090 -0.146 0.000 1.310 19 c CA -1.427 54.825 56.329 -0.130 0.000 1.725 19 c CB -1.353 41.102 42.510 -0.092 0.000 2.060 19 c HN 0.139 8.106 8.230 -0.389 0.029 0.618 20 G N 1.073 109.757 108.800 -0.193 0.000 2.440 20 G HA2 -0.374 3.690 3.960 -0.203 0.000 0.218 20 G HA3 -0.374 3.447 3.960 -0.232 0.000 0.218 20 G C 0.364 175.145 174.900 -0.198 0.000 1.154 20 G CA 2.690 47.666 45.100 -0.207 0.000 0.767 20 G HN -0.176 7.918 8.290 -0.210 0.070 0.552 21 E N 0.225 120.318 120.200 -0.178 0.000 2.209 21 E HA -0.431 3.786 4.350 -0.222 0.000 0.196 21 E C 1.569 178.088 176.600 -0.135 0.000 0.993 21 E CA 2.780 59.080 56.400 -0.166 0.000 0.819 21 E CB -1.134 28.497 29.700 -0.116 0.000 0.745 21 E HN 0.385 8.649 8.360 -0.159 0.000 0.477 22 Q N -1.746 117.990 119.800 -0.108 0.000 2.167 22 Q HA -0.230 4.036 4.340 -0.123 0.000 0.202 22 Q C 2.332 178.234 176.000 -0.164 0.000 0.970 22 Q CA 2.111 57.844 55.803 -0.117 0.000 0.855 22 Q CB -0.892 27.795 28.738 -0.085 0.000 0.911 22 Q HN -0.169 7.926 8.270 -0.098 0.116 0.438 23 F N 2.465 122.275 119.950 -0.234 0.000 2.113 23 F HA -0.225 4.181 4.527 -0.201 0.000 0.297 23 F C 1.638 177.318 175.800 -0.201 0.000 1.103 23 F CA 3.336 61.204 58.000 -0.219 0.000 1.248 23 F CB 0.252 39.120 39.000 -0.219 0.000 0.999 23 F HN -0.709 7.528 8.300 0.023 0.078 0.475 24 K N -1.505 118.777 120.400 -0.196 0.000 2.020 24 K HA -0.496 3.444 4.320 -0.635 0.000 0.212 24 K C 2.914 179.509 176.600 -0.009 0.000 1.050 24 K CA 3.004 59.088 56.287 -0.339 0.000 0.929 24 K CB -0.981 31.230 32.500 -0.481 0.000 0.714 24 K HN 0.188 8.303 8.250 -0.225 0.000 0.443 25 S N -0.358 115.283 115.700 -0.098 0.000 2.368 25 S HA -0.240 4.204 4.470 -0.042 0.000 0.224 25 S C 1.922 176.425 174.600 -0.162 0.000 1.029 25 S CA 2.914 61.060 58.200 -0.091 0.000 0.988 25 S CB -0.165 62.983 63.200 -0.087 0.000 0.838 25 S HN 0.242 8.355 8.310 -0.140 0.114 0.462 26 A N 2.515 125.131 122.820 -0.339 0.000 1.841 26 A HA -0.264 3.720 4.320 -0.561 0.000 0.214 26 A C 1.520 178.881 177.584 -0.372 0.000 1.195 26 A CA 3.109 54.715 52.037 -0.718 0.000 0.611 26 A CB -0.658 17.448 19.000 -1.490 0.000 0.835 26 A HN 0.110 7.947 8.150 -0.342 0.108 0.443 27 F N -1.416 118.305 119.950 -0.381 0.000 2.259 27 F HA -0.202 4.487 4.527 0.269 0.000 0.298 27 F C 1.775 177.674 175.800 0.164 0.000 1.088 27 F CA 2.371 60.404 58.000 0.054 0.000 1.358 27 F CB 0.368 39.398 39.000 0.049 0.000 1.040 27 F HN 0.163 8.319 8.300 -0.240 0.000 0.505 28 S N 1.114 116.868 115.700 0.089 0.000 2.355 28 S HA -0.385 3.839 4.470 -0.409 0.000 0.222 28 S C 1.616 175.724 174.600 -0.821 0.000 1.031 28 S CA 4.140 62.077 58.200 -0.438 0.000 0.993 28 S CB -0.620 62.333 63.200 -0.413 0.000 0.859 28 S HN 0.295 8.751 8.310 0.244 0.000 0.453 29 c N 2.515 120.885 118.600 -0.384 0.000 2.413 29 c HA -0.340 4.137 4.570 -0.155 0.000 0.277 29 c C 1.966 176.045 174.090 -0.017 0.000 1.265 29 c CA 3.952 60.194 56.329 -0.145 0.000 1.752 29 c CB -2.442 40.083 42.510 0.025 0.000 1.998 29 c HN -0.221 7.865 8.230 -0.239 0.000 0.489 30 F N 0.608 120.513 119.950 -0.075 0.000 2.084 30 F HA -0.427 4.062 4.527 -0.063 0.000 0.296 30 F C 1.258 176.939 175.800 -0.198 0.000 1.111 30 F CA 2.612 60.533 58.000 -0.131 0.000 1.224 30 F CB -0.436 38.453 39.000 -0.185 0.000 0.991 30 F HN -0.032 8.382 8.300 0.190 0.000 0.471 31 H N -1.178 117.267 119.070 -1.042 0.000 2.457 31 H HA -0.268 3.491 4.556 -1.329 0.000 0.294 31 H C 2.618 177.765 175.328 -0.303 0.000 1.064 31 H CA 4.090 59.594 56.048 -0.906 0.000 1.330 31 H CB 0.289 29.694 29.762 -0.596 0.000 1.395 31 H HN -0.106 7.806 8.280 -0.613 0.000 0.541 32 Y N -3.781 116.429 120.300 -0.150 0.000 2.439 32 Y HA -0.026 4.476 4.550 -0.079 0.000 0.292 32 Y C 1.302 177.145 175.900 -0.094 0.000 1.130 32 Y CA -0.009 58.038 58.100 -0.087 0.000 1.254 32 Y CB -0.641 37.801 38.460 -0.030 0.000 1.000 32 Y HN 0.277 8.429 8.280 -0.196 0.010 0.554 33 S N -1.994 113.715 115.700 0.015 0.000 2.384 33 S HA -0.038 4.456 4.470 0.041 0.000 0.217 33 S C 0.049 174.631 174.600 -0.030 0.000 1.041 33 S CA 1.197 59.403 58.200 0.010 0.000 0.948 33 S CB 1.284 64.511 63.200 0.045 0.000 0.872 33 S HN -0.346 7.736 8.310 -0.084 0.177 0.512 34 T N 0.043 114.536 114.554 -0.102 0.000 3.830 34 T HA -0.403 3.950 4.350 0.006 0.000 0.351 34 T C 0.573 175.287 174.700 0.024 0.000 0.758 34 T CA 0.940 63.011 62.100 -0.048 0.000 1.857 34 T CB -0.611 68.206 68.868 -0.085 0.000 1.864 34 T HN -0.133 7.990 8.240 -0.194 0.000 0.772 35 E N -0.606 119.618 120.200 0.040 0.000 2.012 35 E HA -0.276 4.085 4.350 0.018 0.000 0.197 35 E C 0.532 177.147 176.600 0.025 0.000 1.007 35 E CA 2.476 58.894 56.400 0.029 0.000 0.816 35 E CB 0.022 29.738 29.700 0.027 0.000 0.762 35 E HN 0.254 8.599 8.360 0.050 0.046 0.451 36 E N -5.794 114.423 120.200 0.028 0.000 2.097 36 E HA 0.042 4.398 4.350 0.010 0.000 0.231 36 E C -1.390 175.200 176.600 -0.018 0.000 1.073 36 E CA 0.114 56.517 56.400 0.005 0.000 1.554 36 E CB 1.243 30.938 29.700 -0.009 0.000 3.728 36 E HN 0.280 8.668 8.360 0.047 0.000 1.007 37 I N 0.651 121.195 120.570 -0.043 0.000 2.785 37 I HA 0.188 4.273 4.170 -0.141 0.000 0.302 37 I C -1.138 174.850 176.117 -0.215 0.000 1.069 37 I CA -1.390 59.832 61.300 -0.130 0.000 1.045 37 I CB 2.870 40.788 38.000 -0.135 0.000 1.236 37 I HN -0.311 7.887 8.210 -0.021 0.000 0.429 38 K N 5.373 125.498 120.400 -0.459 0.000 2.320 38 K HA -0.240 3.308 4.320 -1.287 0.000 0.273 38 K C 0.387 176.567 176.600 -0.700 0.000 1.146 38 K CA 0.667 56.463 56.287 -0.817 0.000 1.144 38 K CB -2.017 29.993 32.500 -0.817 0.000 0.878 38 K HN 0.397 8.402 8.250 -0.409 0.000 0.458 39 G N 3.557 112.188 108.800 -0.281 0.000 2.176 39 G HA2 -0.349 3.714 3.960 0.171 0.000 0.252 39 G HA3 -0.349 3.338 3.960 -0.456 0.000 0.252 39 G C 1.236 176.050 174.900 -0.143 0.000 1.024 39 G CA 0.535 45.544 45.100 -0.152 0.000 0.755 39 G HN 0.058 8.390 8.290 0.070 0.000 0.507 40 S N 0.139 115.777 115.700 -0.104 0.000 2.423 40 S HA -0.290 4.119 4.470 -0.102 0.000 0.238 40 S C 0.346 174.936 174.600 -0.018 0.000 1.028 40 S CA 2.519 60.678 58.200 -0.068 0.000 1.000 40 S CB 0.031 63.205 63.200 -0.043 0.000 0.797 40 S HN -0.424 7.830 8.310 -0.094 0.000 0.487 41 D N -3.307 117.106 120.400 0.020 0.000 2.440 41 D HA 0.104 4.762 4.640 0.029 0.000 0.216 41 D C -0.622 175.721 176.300 0.071 0.000 1.150 41 D CA -0.348 53.678 54.000 0.042 0.000 0.832 41 D CB -0.281 40.548 40.800 0.048 0.000 0.992 41 D HN -0.099 8.253 8.370 0.033 0.038 0.502 42 c N -1.397 117.261 118.600 0.097 0.000 3.626 42 c HA 0.360 5.011 4.570 0.135 0.000 0.276 42 c C 0.380 174.605 174.090 0.226 0.000 1.694 42 c CA -0.543 55.889 56.329 0.173 0.000 1.785 42 c CB 0.350 43.024 42.510 0.274 0.000 3.152 42 c HN -0.148 7.962 8.230 0.062 0.157 0.571 43 V N 0.602 120.596 119.914 0.132 0.000 2.594 43 V HA -0.363 3.854 4.120 0.162 0.000 0.253 43 V C 0.537 176.729 176.094 0.162 0.000 1.069 43 V CA 3.385 65.762 62.300 0.128 0.000 1.082 43 V CB 0.243 32.082 31.823 0.026 0.000 0.680 43 V HN -0.284 7.951 8.190 0.075 0.000 0.469 44 D N -0.800 119.669 120.400 0.115 0.000 2.182 44 D HA -0.339 4.341 4.640 0.066 0.000 0.201 44 D C 1.681 178.026 176.300 0.075 0.000 0.986 44 D CA 3.278 57.326 54.000 0.080 0.000 0.847 44 D CB -0.372 40.461 40.800 0.055 0.000 0.942 44 D HN 0.036 8.445 8.370 0.097 0.019 0.467 45 Q N -0.731 119.120 119.800 0.086 0.000 2.046 45 Q HA -0.249 4.068 4.340 -0.038 0.000 0.200 45 Q C 2.331 178.285 176.000 -0.078 0.000 0.975 45 Q CA 3.041 58.831 55.803 -0.022 0.000 0.836 45 Q CB -0.191 28.493 28.738 -0.090 0.000 0.896 45 Q HN -0.357 7.993 8.270 0.133 0.000 0.428 46 F N -0.058 119.882 119.950 -0.017 0.000 2.186 46 F HA -0.243 4.264 4.527 -0.033 0.000 0.299 46 F C 2.061 177.852 175.800 -0.015 0.000 1.090 46 F CA 4.183 62.169 58.000 -0.024 0.000 1.307 46 F CB -0.274 38.709 39.000 -0.029 0.000 1.019 46 F HN -0.784 7.770 8.300 0.424 0.000 0.489 47 R N 0.094 120.696 120.500 0.170 0.000 2.081 47 R HA -0.467 3.923 4.340 0.084 0.000 0.235 47 R C 1.832 178.158 176.300 0.044 0.000 1.131 47 R CA 3.594 59.745 56.100 0.086 0.000 0.960 47 R CB -0.137 30.203 30.300 0.066 0.000 0.856 47 R HN 0.620 8.907 8.270 0.210 0.109 0.436 48 A N -0.781 122.054 122.820 0.025 0.000 1.933 48 A HA -0.255 4.063 4.320 -0.002 0.000 0.218 48 A C 2.008 179.584 177.584 -0.013 0.000 1.175 48 A CA 2.896 54.931 52.037 -0.003 0.000 0.628 48 A CB -0.665 18.326 19.000 -0.016 0.000 0.814 48 A HN 0.095 8.157 8.150 0.034 0.108 0.444 49 M N -0.429 119.158 119.600 -0.022 0.000 2.117 49 M HA -0.500 3.965 4.480 -0.025 0.000 0.262 49 M C 1.934 178.246 176.300 0.020 0.000 1.065 49 M CA 3.870 59.159 55.300 -0.018 0.000 1.114 49 M CB 0.095 32.656 32.600 -0.065 0.000 1.361 49 M HN -0.078 8.123 8.290 -0.036 0.067 0.408 50 Q N -1.232 118.592 119.800 0.039 0.000 2.002 50 Q HA -0.411 3.955 4.340 0.044 0.000 0.204 50 Q C 2.122 178.125 176.000 0.005 0.000 0.988 50 Q CA 3.380 59.205 55.803 0.035 0.000 0.843 50 Q CB -0.578 28.187 28.738 0.044 0.000 0.908 50 Q HN 0.062 8.365 8.270 0.056 0.000 0.420 51 E N -1.322 118.875 120.200 -0.005 0.000 2.219 51 E HA -0.297 4.032 4.350 -0.035 0.000 0.198 51 E C 1.760 178.322 176.600 -0.063 0.000 0.998 51 E CA 2.674 59.056 56.400 -0.030 0.000 0.818 51 E CB -0.097 29.592 29.700 -0.018 0.000 0.741 51 E HN 0.077 8.442 8.360 0.009 0.000 0.477 52 c N -2.032 116.541 118.600 -0.046 0.000 2.538 52 c HA 0.003 4.511 4.570 -0.104 0.000 0.281 52 c C 2.318 176.371 174.090 -0.062 0.000 1.320 52 c CA 1.653 57.950 56.329 -0.054 0.000 1.714 52 c CB -0.058 42.455 42.510 0.004 0.000 2.095 52 c HN -0.092 8.100 8.230 -0.022 0.024 0.497 53 M N 0.375 119.978 119.600 0.005 0.000 2.506 53 M HA -0.172 4.404 4.480 0.160 0.000 0.260 53 M C 2.315 178.640 176.300 0.043 0.000 1.104 53 M CA 2.956 58.301 55.300 0.075 0.000 1.112 53 M CB 0.368 33.025 32.600 0.096 0.000 1.401 53 M HN 0.147 8.442 8.290 0.008 0.000 0.473 54 Q N 0.080 119.865 119.800 -0.025 0.000 2.364 54 Q HA -0.126 4.212 4.340 -0.002 0.000 0.207 54 Q C 1.080 177.013 176.000 -0.110 0.000 0.970 54 Q CA 2.387 58.165 55.803 -0.042 0.000 0.888 54 Q CB -1.204 27.511 28.738 -0.038 0.000 0.951 54 Q HN 0.616 8.851 8.270 -0.026 0.019 0.469 55 K N -2.600 117.633 120.400 -0.278 0.000 2.228 55 K HA -0.134 4.002 4.320 -0.306 0.000 0.202 55 K C -0.098 176.288 176.600 -0.356 0.000 1.051 55 K CA 1.279 57.254 56.287 -0.520 0.000 0.960 55 K CB 1.049 32.905 32.500 -1.073 0.000 0.743 55 K HN -0.635 7.317 8.250 -0.297 0.120 0.458 56 Y N -1.427 118.931 120.300 0.097 0.000 2.402 56 Y HA 0.304 4.931 4.550 0.128 0.000 0.325 56 Y C -2.329 173.695 175.900 0.206 0.000 1.009 56 Y CA -3.718 54.487 58.100 0.175 0.000 1.278 56 Y CB -0.074 38.546 38.460 0.268 0.000 1.105 56 Y HN -0.657 7.439 8.280 -0.011 0.177 0.476 57 P HA 0.052 4.551 4.420 0.132 0.000 0.215 57 P C -1.290 176.008 177.300 -0.003 0.000 1.160 57 P CA 1.044 64.213 63.100 0.114 0.000 0.869 57 P CB 0.885 32.620 31.700 0.058 0.000 0.782 58 D N -4.402 115.916 120.400 -0.136 0.000 3.453 58 D HA 0.050 4.353 4.640 -0.562 0.000 0.312 58 D C -0.897 175.169 176.300 -0.391 0.000 1.349 58 D CA 0.110 53.904 54.000 -0.343 0.000 0.739 58 D CB -0.191 40.502 40.800 -0.179 0.000 1.312 58 D HN -0.556 7.788 8.370 -0.045 0.000 0.628 59 L N -1.415 119.472 121.223 -0.560 0.000 2.638 59 L HA 0.202 4.456 4.340 -0.143 0.000 0.232 59 L C -1.522 175.237 176.870 -0.185 0.000 1.099 59 L CA 1.108 55.813 54.840 -0.226 0.000 0.883 59 L CB 0.760 42.835 42.059 0.027 0.000 1.136 59 L HN -0.021 7.579 8.230 -1.051 0.000 0.492 60 Y N 0.000 120.251 120.300 -0.081 0.000 2.660 60 Y HA 0.000 4.492 4.550 -0.096 0.000 0.201 60 Y CA 0.000 58.045 58.100 -0.091 0.000 1.940 60 Y CB 0.000 38.390 38.460 -0.117 0.000 1.050 60 Y HN 0.000 7.511 8.280 -1.168 0.069 0.758