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 1drs_1_A DATA FIRST_RESID 1 DATA SEQUENCE RIcYNHLGTK PPTTETcQED ScYKNIWTFD NIIRRGcGcF TPRGDMPGPY DATA SEQUENCE ccESDKcNL 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 R HA 0.000 4.340 4.340 0.001 0.000 0.208 1 R C 0.000 176.290 176.300 -0.016 0.000 0.893 1 R CA 0.000 56.096 56.100 -0.008 0.000 0.921 1 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 2 I N -1.472 119.085 120.570 -0.021 0.000 2.436 2 I HA 0.555 4.902 4.170 -0.018 -0.188 0.289 2 I C -1.362 174.692 176.117 -0.104 0.000 1.010 2 I CA -1.657 59.633 61.300 -0.016 0.000 1.098 2 I CB 3.247 41.278 38.000 0.052 0.000 1.266 2 I HN 0.017 8.526 8.210 -0.018 -0.311 0.434 3 c N 5.895 124.388 118.600 -0.178 0.000 2.608 3 c HA 0.386 4.548 4.570 -0.680 0.000 0.325 3 c C -1.559 172.321 174.090 -0.349 0.000 1.147 3 c CA -0.496 55.578 56.329 -0.425 0.000 1.359 3 c CB 2.743 45.016 42.510 -0.396 0.000 1.912 3 c HN 0.260 8.424 8.230 -0.110 0.000 0.466 4 Y N 1.285 121.523 120.300 -0.103 0.000 2.326 4 Y HA 0.154 4.667 4.550 -0.061 0.000 0.333 4 Y C -0.613 175.222 175.900 -0.110 0.000 1.240 4 Y CA -2.256 55.797 58.100 -0.078 0.000 1.365 4 Y CB 0.586 39.022 38.460 -0.041 0.000 1.289 4 Y HN 0.156 7.338 8.280 -1.829 0.000 0.548 5 N N -1.718 117.002 118.700 0.032 0.000 2.672 5 N HA 0.206 4.986 4.740 -0.054 -0.072 0.295 5 N C -1.838 173.605 175.510 -0.112 0.000 1.924 5 N CA -0.503 52.498 53.050 -0.083 0.000 0.851 5 N CB 0.771 39.158 38.487 -0.167 0.000 1.281 5 N HN -0.233 8.203 8.380 0.092 0.000 0.494 6 H N -0.313 118.799 119.070 0.070 0.000 2.889 6 H HA 0.164 4.753 4.556 0.054 0.000 0.279 6 H C -0.433 174.922 175.328 0.045 0.000 1.553 6 H CA -0.505 55.573 56.048 0.051 0.000 1.593 6 H CB 2.978 32.759 29.762 0.031 0.000 1.718 6 H HN -0.240 8.153 8.280 0.189 0.000 0.901 7 L N -5.388 115.933 121.223 0.162 0.000 3.132 7 L HA -0.576 3.766 4.340 0.004 0.000 0.337 7 L C 0.996 177.926 176.870 0.101 0.000 1.073 7 L CA 0.720 55.610 54.840 0.083 0.000 1.228 7 L CB -0.216 41.892 42.059 0.083 0.000 1.124 7 L HN -0.243 8.017 8.230 0.050 0.000 0.475 8 G N -4.293 104.550 108.800 0.072 0.000 2.454 8 G HA2 -0.339 3.822 3.960 0.078 0.000 0.225 8 G HA3 -0.339 3.677 3.960 0.093 0.000 0.225 8 G C -0.359 174.555 174.900 0.025 0.000 1.138 8 G CA 1.341 46.482 45.100 0.069 0.000 0.667 8 G HN 0.479 8.806 8.290 0.062 0.000 0.512 9 T N -2.102 112.438 114.554 -0.024 0.000 3.694 9 T HA -0.096 4.236 4.350 -0.029 0.000 0.309 9 T C -0.942 173.694 174.700 -0.106 0.000 0.869 9 T CA 0.643 62.716 62.100 -0.045 0.000 1.060 9 T CB 1.176 70.025 68.868 -0.032 0.000 1.119 9 T HN -0.351 7.746 8.240 -0.048 0.114 0.576 10 K N 2.819 123.086 120.400 -0.222 0.000 2.299 10 K HA 0.457 4.646 4.320 -0.218 0.000 0.268 10 K C -1.677 174.629 176.600 -0.490 0.000 1.075 10 K CA -2.957 53.112 56.287 -0.363 0.000 0.936 10 K CB 0.385 32.600 32.500 -0.475 0.000 1.228 10 K HN -0.089 8.030 8.250 -0.220 0.000 0.454 11 P HA 0.442 4.923 4.420 -0.059 -0.097 0.262 11 P C -1.637 175.650 177.300 -0.022 0.000 1.304 11 P CA -0.036 63.006 63.100 -0.096 0.000 0.859 11 P CB -0.459 31.209 31.700 -0.053 0.000 1.310 12 P HA 0.081 4.502 4.420 0.002 0.000 0.230 12 P C -0.442 176.916 177.300 0.097 0.000 1.168 12 P CA 0.417 63.536 63.100 0.032 0.000 0.793 12 P CB 0.225 31.936 31.700 0.017 0.000 0.851 13 T N 0.109 114.796 114.554 0.221 0.000 2.909 13 T HA 0.088 4.495 4.350 0.094 0.000 0.289 13 T C -0.922 173.840 174.700 0.104 0.000 1.005 13 T CA -0.421 61.764 62.100 0.142 0.000 1.084 13 T CB 1.125 70.058 68.868 0.107 0.000 0.975 13 T HN -0.552 7.937 8.240 0.415 0.000 0.509 14 T N -0.330 114.268 114.554 0.074 0.000 2.916 14 T HA 0.193 4.621 4.350 0.131 0.000 0.298 14 T C -0.816 173.910 174.700 0.042 0.000 1.031 14 T CA -1.400 60.760 62.100 0.100 0.000 0.993 14 T CB 2.569 71.527 68.868 0.151 0.000 1.045 14 T HN 0.142 8.417 8.240 0.059 0.000 0.454 15 E N 5.718 125.923 120.200 0.008 0.000 2.014 15 E HA 0.191 4.532 4.350 -0.014 0.000 0.275 15 E C -0.549 176.041 176.600 -0.016 0.000 0.997 15 E CA -1.119 55.267 56.400 -0.023 0.000 0.804 15 E CB 0.589 30.251 29.700 -0.063 0.000 1.090 15 E HN 0.295 8.658 8.360 0.005 0.000 0.401 16 T N 6.709 121.265 114.554 0.003 0.000 3.185 16 T HA 0.038 4.519 4.350 0.006 -0.127 0.287 16 T C -1.163 173.537 174.700 -0.000 0.000 1.051 16 T CA 0.942 63.046 62.100 0.006 0.000 1.051 16 T CB -1.404 67.473 68.868 0.015 0.000 1.034 16 T HN 0.093 8.337 8.240 0.007 0.000 0.685 17 c N 4.709 123.304 118.600 -0.009 0.000 2.562 17 c HA 0.163 4.734 4.570 0.002 0.000 0.332 17 c C -0.751 173.345 174.090 0.009 0.000 1.201 17 c CA -1.431 54.896 56.329 -0.003 0.000 1.803 17 c CB 2.198 44.697 42.510 -0.018 0.000 2.328 17 c HN -0.315 7.886 8.230 -0.019 0.018 0.500 18 Q N 0.984 120.798 119.800 0.023 0.000 2.280 18 Q HA 0.104 4.461 4.340 0.030 0.000 0.201 18 Q C -0.429 175.609 176.000 0.063 0.000 0.890 18 Q CA -0.333 55.491 55.803 0.035 0.000 0.947 18 Q CB 0.181 28.937 28.738 0.029 0.000 1.081 18 Q HN 0.267 8.551 8.270 0.022 0.000 0.502 19 E N 0.606 120.857 120.200 0.087 0.000 2.343 19 E HA 0.084 4.545 4.350 0.185 0.000 0.269 19 E C 0.286 176.994 176.600 0.180 0.000 1.047 19 E CA -0.477 56.031 56.400 0.179 0.000 0.874 19 E CB 0.652 30.500 29.700 0.246 0.000 1.033 19 E HN -0.586 7.812 8.360 0.063 0.000 0.409 20 D N -0.068 120.524 120.400 0.320 0.000 2.411 20 D HA -0.211 4.719 4.640 0.484 0.000 0.226 20 D C -0.626 175.713 176.300 0.065 0.000 0.988 20 D CA 1.925 56.086 54.000 0.268 0.000 0.938 20 D CB 0.393 41.281 40.800 0.147 0.000 0.883 20 D HN 0.265 8.880 8.370 0.408 0.000 0.525 21 S N -3.860 111.745 115.700 -0.158 0.000 2.543 21 S HA 0.128 4.575 4.470 -0.211 -0.103 0.274 21 S C -2.221 172.220 174.600 -0.265 0.000 1.149 21 S CA -0.923 57.043 58.200 -0.391 0.000 0.866 21 S CB 1.493 64.136 63.200 -0.928 0.000 1.111 21 S HN -0.842 7.356 8.310 -0.006 0.108 0.457 22 c N 2.355 120.855 118.600 -0.167 0.000 2.994 22 c HA 0.784 5.353 4.570 -0.100 -0.059 0.304 22 c C -2.326 171.717 174.090 -0.079 0.000 1.273 22 c CA -3.132 53.111 56.329 -0.142 0.000 1.537 22 c CB 3.336 45.721 42.510 -0.208 0.000 2.001 22 c HN 0.699 8.845 8.230 -0.141 0.000 0.471 23 Y N -3.209 116.986 120.300 -0.175 0.000 2.468 23 Y HA 0.792 5.337 4.550 -0.212 -0.122 0.342 23 Y C -2.033 173.699 175.900 -0.279 0.000 1.021 23 Y CA -2.772 55.207 58.100 -0.202 0.000 1.079 23 Y CB 2.787 41.170 38.460 -0.128 0.000 1.226 23 Y HN 0.740 8.749 8.280 -0.453 0.000 0.460 24 K N 2.035 122.241 120.400 -0.323 0.000 2.389 24 K HA 0.352 4.499 4.320 -0.288 0.000 0.261 24 K C -1.847 174.650 176.600 -0.171 0.000 1.014 24 K CA -1.507 54.520 56.287 -0.434 0.000 0.920 24 K CB 2.250 34.275 32.500 -0.792 0.000 1.149 24 K HN 0.169 8.127 8.250 -0.487 0.000 0.444 25 N N 6.045 124.806 118.700 0.102 0.000 2.443 25 N HA 0.257 5.446 4.740 0.747 0.000 0.269 25 N C -1.029 174.538 175.510 0.095 0.000 0.985 25 N CA -1.283 52.001 53.050 0.390 0.000 0.921 25 N CB 2.293 41.063 38.487 0.472 0.000 1.195 25 N HN 0.466 8.885 8.380 0.064 0.000 0.492 26 I N -1.182 119.140 120.570 -0.413 0.000 4.147 26 I HA 0.341 4.456 4.170 -0.212 -0.072 0.329 26 I C -1.203 174.646 176.117 -0.446 0.000 1.424 26 I CA -1.221 59.778 61.300 -0.501 0.000 1.127 26 I CB 0.297 37.926 38.000 -0.618 0.000 1.128 26 I HN 0.223 7.771 8.210 -1.104 0.000 0.417 27 W N -3.785 117.534 121.300 0.031 0.000 4.059 27 W HA 0.246 4.910 4.660 0.006 0.000 0.200 27 W C 0.592 177.134 176.519 0.038 0.000 1.818 27 W CA -1.224 56.134 57.345 0.021 0.000 2.501 27 W CB -0.437 29.034 29.460 0.018 0.000 1.455 27 W HN -0.745 7.425 8.180 -0.017 0.000 0.604 28 T N -0.881 113.958 114.554 0.475 0.000 13.678 28 T HA -0.525 3.986 4.350 0.268 0.000 0.419 28 T C -0.211 174.681 174.700 0.321 0.000 1.441 28 T CA 2.819 65.105 62.100 0.309 0.000 2.348 28 T CB -0.787 68.231 68.868 0.250 0.000 2.785 28 T HN -0.306 8.340 8.240 0.676 0.000 0.486 29 F N -1.184 118.838 119.950 0.119 0.000 1.693 29 F HA -0.004 4.573 4.527 0.083 0.000 0.278 29 F C -1.166 174.677 175.800 0.072 0.000 1.207 29 F CA 1.716 59.765 58.000 0.081 0.000 1.296 29 F CB 0.368 39.401 39.000 0.056 0.000 1.903 29 F HN -0.563 7.841 8.300 0.227 0.032 0.221 30 D N 0.041 120.590 120.400 0.247 0.000 2.390 30 D HA -0.209 4.514 4.640 0.138 0.000 0.235 30 D C 0.489 176.828 176.300 0.065 0.000 1.040 30 D CA 0.176 54.267 54.000 0.151 0.000 0.923 30 D CB -0.545 40.356 40.800 0.169 0.000 0.886 30 D HN 0.178 8.744 8.370 0.326 0.000 0.532 31 N N -1.835 116.887 118.700 0.037 0.000 2.648 31 N HA -0.457 4.382 4.740 0.022 -0.085 0.265 31 N C -1.909 173.616 175.510 0.025 0.000 1.100 31 N CA 1.053 54.111 53.050 0.014 0.000 0.715 31 N CB -1.845 36.631 38.487 -0.019 0.000 0.881 31 N HN -0.198 8.093 8.380 0.035 0.111 0.548 32 I N -1.479 119.121 120.570 0.049 0.000 3.102 32 I HA 0.193 4.375 4.170 0.019 0.000 0.310 32 I C -2.036 174.104 176.117 0.039 0.000 1.246 32 I CA -2.041 59.286 61.300 0.045 0.000 0.979 32 I CB 4.595 42.639 38.000 0.073 0.000 1.267 32 I HN -0.100 8.162 8.210 0.086 0.000 0.451 33 I N 3.783 124.373 120.570 0.034 0.000 2.310 33 I HA 0.201 4.563 4.170 0.003 -0.191 0.287 33 I C -1.166 174.996 176.117 0.076 0.000 1.073 33 I CA -0.704 60.613 61.300 0.029 0.000 1.216 33 I CB 0.066 38.075 38.000 0.016 0.000 1.415 33 I HN 0.098 8.329 8.210 0.035 0.000 0.480 34 R N 8.834 129.392 120.500 0.096 0.000 2.510 34 R HA 0.280 4.678 4.340 0.097 0.000 0.294 34 R C -1.992 174.367 176.300 0.099 0.000 1.056 34 R CA -1.012 55.151 56.100 0.105 0.000 0.918 34 R CB 2.515 32.895 30.300 0.133 0.000 1.187 34 R HN -0.021 8.316 8.270 0.112 0.000 0.437 35 R N 2.816 123.309 120.500 -0.011 0.000 2.909 35 R HA 0.593 4.967 4.340 0.056 0.000 0.262 35 R C -1.973 174.026 176.300 -0.502 0.000 1.095 35 R CA -1.506 54.491 56.100 -0.172 0.000 0.965 35 R CB 2.132 32.328 30.300 -0.173 0.000 1.300 35 R HN -0.266 7.984 8.270 -0.033 0.000 0.442 36 G N -3.605 104.463 108.800 -1.220 0.000 2.441 36 G HA2 0.219 3.880 3.960 -0.500 0.000 0.294 36 G HA3 0.219 3.799 3.960 -0.635 0.000 0.294 36 G C -2.473 171.947 174.900 -0.800 0.000 1.393 36 G CA 0.441 45.021 45.100 -0.866 0.000 0.796 36 G HN -0.532 6.656 8.290 -1.836 0.000 0.494 37 c N 0.515 118.929 118.600 -0.310 0.000 2.383 37 c HA 0.492 4.965 4.570 -0.162 0.000 0.350 37 c C 0.136 174.265 174.090 0.065 0.000 1.173 37 c CA -1.833 54.422 56.329 -0.123 0.000 1.645 37 c CB -2.717 39.760 42.510 -0.054 0.000 2.221 37 c HN -0.226 8.097 8.230 -0.225 -0.228 0.528 38 G N 4.288 113.200 108.800 0.185 0.000 3.074 38 G HA2 0.078 4.268 3.960 0.383 0.000 0.127 38 G HA3 0.078 4.298 3.960 0.433 0.000 0.127 38 G C -2.194 172.802 174.900 0.160 0.000 1.216 38 G CA 0.422 45.725 45.100 0.337 0.000 1.390 38 G HN -0.087 8.247 8.290 0.072 0.000 0.676 39 c N -0.379 118.311 118.600 0.150 0.000 0.168 39 c HA -0.359 4.135 4.570 -0.127 0.000 0.017 39 c C -0.760 173.369 174.090 0.065 0.000 0.171 39 c CA 0.819 57.114 56.329 -0.057 0.000 0.499 39 c CB -1.092 41.283 42.510 -0.225 0.000 3.212 39 c HN 0.087 8.390 8.230 0.122 0.000 1.118 40 F N -1.223 118.744 119.950 0.027 0.000 3.043 40 F HA -0.403 4.138 4.527 0.024 0.000 0.290 40 F C -0.450 175.348 175.800 -0.004 0.000 0.844 40 F CA 0.780 58.789 58.000 0.015 0.000 1.184 40 F CB -1.946 37.063 39.000 0.015 0.000 1.246 40 F HN 0.333 8.371 8.300 -0.436 0.000 0.536 41 T N 1.956 116.555 114.554 0.076 0.000 2.833 41 T HA 0.387 4.767 4.350 0.050 0.000 0.297 41 T C -2.267 172.448 174.700 0.025 0.000 1.015 41 T CA -3.471 58.650 62.100 0.035 0.000 0.963 41 T CB 1.100 69.960 68.868 -0.014 0.000 0.955 41 T HN -0.554 7.677 8.240 0.018 0.020 0.449 42 P HA -0.130 4.309 4.420 0.032 0.000 0.255 42 P C -1.063 176.248 177.300 0.018 0.000 1.173 42 P CA 0.209 63.326 63.100 0.028 0.000 0.780 42 P CB 0.703 32.419 31.700 0.027 0.000 0.758 43 R N 6.544 127.061 120.500 0.027 0.000 3.701 43 R HA -0.070 4.279 4.340 0.015 0.000 0.210 43 R C -0.109 176.207 176.300 0.027 0.000 1.598 43 R CA -0.682 55.438 56.100 0.032 0.000 1.427 43 R CB -1.217 29.127 30.300 0.073 0.000 1.339 43 R HN 0.356 8.646 8.270 0.034 0.000 0.720 44 G N 3.823 112.631 108.800 0.014 0.000 4.198 44 G HA2 0.152 4.121 3.960 0.014 0.000 0.282 44 G HA3 0.152 4.117 3.960 0.008 0.000 0.282 44 G C -1.127 173.776 174.900 0.006 0.000 1.262 44 G CA -0.631 44.476 45.100 0.011 0.000 1.473 44 G HN -0.186 8.060 8.290 0.009 0.049 0.624 45 D N 0.149 120.555 120.400 0.011 0.000 2.692 45 D HA -0.372 4.269 4.640 0.001 0.000 0.233 45 D C -0.873 175.414 176.300 -0.020 0.000 1.172 45 D CA 1.514 55.515 54.000 0.001 0.000 0.636 45 D CB -0.624 40.182 40.800 0.010 0.000 1.028 45 D HN -0.237 8.075 8.370 0.022 0.071 0.419 46 M N -0.978 118.606 119.600 -0.026 0.000 2.471 46 M HA 0.370 4.828 4.480 -0.038 0.000 0.309 46 M C -2.179 174.077 176.300 -0.074 0.000 1.186 46 M CA -1.861 53.416 55.300 -0.040 0.000 1.008 46 M CB 1.307 33.892 32.600 -0.026 0.000 1.551 46 M HN -0.462 7.804 8.290 -0.015 0.015 0.477 47 P HA 0.031 4.361 4.420 -0.150 0.000 0.261 47 P C -0.972 176.244 177.300 -0.139 0.000 1.183 47 P CA 0.450 63.478 63.100 -0.119 0.000 0.761 47 P CB 0.190 31.834 31.700 -0.093 0.000 0.785 48 G N 0.663 109.338 108.800 -0.209 0.000 2.339 48 G HA2 -0.082 3.726 3.960 -0.254 0.000 0.381 48 G HA3 -0.082 3.773 3.960 -0.176 0.000 0.381 48 G C -3.154 171.597 174.900 -0.247 0.000 1.400 48 G CA -0.716 44.248 45.100 -0.226 0.000 1.002 48 G HN -0.340 7.791 8.290 -0.265 0.000 0.633 49 P HA 0.112 4.651 4.420 0.197 0.000 0.277 49 P C -1.722 175.682 177.300 0.173 0.000 1.271 49 P CA -0.758 62.391 63.100 0.081 0.000 0.795 49 P CB 1.291 33.066 31.700 0.126 0.000 1.101 50 Y N -3.436 117.039 120.300 0.291 0.000 2.465 50 Y HA -0.049 4.571 4.550 0.116 0.000 0.331 50 Y C -1.584 174.390 175.900 0.124 0.000 1.102 50 Y CA -0.552 57.649 58.100 0.168 0.000 1.358 50 Y CB -0.602 37.948 38.460 0.150 0.000 1.213 50 Y HN -0.469 8.029 8.280 0.363 0.000 0.525 51 c N 5.162 123.934 118.600 0.286 0.000 2.369 51 c HA 0.463 5.232 4.570 0.133 -0.119 0.322 51 c C -0.975 173.195 174.090 0.133 0.000 1.258 51 c CA -1.180 55.235 56.329 0.144 0.000 1.487 51 c CB -0.059 42.465 42.510 0.024 0.000 2.165 51 c HN 0.320 8.698 8.230 0.247 0.000 0.483 52 c N 4.399 123.056 118.600 0.096 0.000 2.822 52 c HA 0.267 4.873 4.570 0.059 0.000 0.341 52 c C -1.812 172.264 174.090 -0.024 0.000 1.301 52 c CA -1.557 54.810 56.329 0.064 0.000 1.706 52 c CB 3.640 46.235 42.510 0.141 0.000 2.178 52 c HN 0.826 9.100 8.230 0.073 0.000 0.481 53 E N 0.924 121.115 120.200 -0.014 0.000 4.052 53 E HA 0.190 4.508 4.350 -0.053 0.000 0.219 53 E C -1.977 174.619 176.600 -0.007 0.000 1.166 53 E CA -0.338 56.045 56.400 -0.027 0.000 1.338 53 E CB -0.280 29.409 29.700 -0.019 0.000 1.212 53 E HN 0.409 8.772 8.360 0.005 0.000 0.432 54 S N 0.335 116.030 115.700 -0.008 0.000 2.570 54 S HA 0.118 4.588 4.470 0.001 0.000 0.270 54 S C -1.209 173.384 174.600 -0.011 0.000 1.149 54 S CA -0.655 57.544 58.200 -0.001 0.000 0.837 54 S CB 2.512 65.717 63.200 0.009 0.000 1.124 54 S HN -0.475 7.827 8.310 -0.012 0.000 0.465 55 D N 3.361 123.758 120.400 -0.005 0.000 2.450 55 D HA -0.189 4.436 4.640 -0.026 0.000 0.247 55 D C 0.779 177.075 176.300 -0.007 0.000 1.162 55 D CA 2.130 56.124 54.000 -0.009 0.000 0.879 55 D CB 0.338 41.141 40.800 0.006 0.000 1.163 55 D HN 0.311 8.683 8.370 0.002 0.000 0.472 56 K N 3.713 124.090 120.400 -0.038 0.000 10.062 56 K HA -0.533 3.776 4.320 -0.156 -0.083 0.515 56 K C -0.632 175.939 176.600 -0.048 0.000 0.373 56 K CA 2.216 58.472 56.287 -0.050 0.000 1.953 56 K CB -1.731 30.801 32.500 0.053 0.000 0.729 56 K HN 0.302 8.515 8.250 -0.061 0.000 1.124 57 c N 3.448 122.057 118.600 0.016 0.000 3.827 57 c HA -0.331 4.270 4.570 0.052 0.000 0.304 57 c C -0.896 173.270 174.090 0.125 0.000 1.201 57 c CA 0.308 56.674 56.329 0.062 0.000 2.253 57 c CB -2.614 39.942 42.510 0.076 0.000 1.398 57 c HN 0.145 8.306 8.230 0.017 0.079 0.601 58 N N 0.825 119.582 118.700 0.094 0.000 2.825 58 N HA -0.362 4.423 4.740 0.076 0.000 0.253 58 N C -1.852 173.735 175.510 0.127 0.000 1.097 58 N CA 0.534 53.649 53.050 0.109 0.000 0.673 58 N CB -0.171 38.378 38.487 0.104 0.000 0.923 58 N HN 0.346 8.766 8.380 0.067 0.000 0.561 59 L N 0.000 121.291 121.223 0.114 0.000 0.000 59 L HA 0.000 4.472 4.340 0.220 0.000 0.000 59 L CA 0.000 54.942 54.840 0.170 0.000 0.000 59 L CB 0.000 42.140 42.059 0.135 0.000 0.000 59 L HN 0.000 8.292 8.230 0.103 0.000 0.000