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 2ca7_1_A DATA FIRST_RESID 1 DATA SEQUENCE KDRPSLcDLP ADSGSGTKAE KRIYYNSARK QcLRFDYTGQ GGNENNFRRT DATA SEQUENCE YDcQRTcLYT 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.602 176.600 0.003 0.000 0.988 1 K CA 0.000 56.289 56.287 0.003 0.000 0.838 1 K CB 0.000 32.502 32.500 0.003 0.000 1.064 2 D N 0.055 120.457 120.400 0.003 0.000 2.493 2 D HA 0.214 4.936 4.640 0.136 0.000 0.239 2 D C -1.430 174.871 176.300 0.003 0.000 1.049 2 D CA -0.565 53.437 54.000 0.003 0.000 1.008 2 D CB 1.619 42.421 40.800 0.003 0.000 1.398 2 D HN -0.474 nan 8.370 nan 0.000 0.513 3 R N -0.337 120.165 120.500 0.002 0.000 2.640 3 R HA -0.274 4.065 4.340 -0.001 0.000 0.255 3 R C -1.889 174.412 176.300 0.003 0.000 0.882 3 R CA 0.093 56.194 56.100 0.001 0.000 1.082 3 R CB -0.640 29.660 30.300 0.001 0.000 0.883 3 R HN 0.192 8.407 8.270 0.002 0.056 0.421 4 P HA 0.079 4.502 4.420 0.005 0.000 0.276 4 P C 0.428 177.733 177.300 0.007 0.000 1.235 4 P CA -0.406 62.698 63.100 0.006 0.000 0.772 4 P CB 0.501 32.206 31.700 0.009 0.000 0.871 5 S N 4.369 120.072 115.700 0.006 0.000 2.507 5 S HA -0.180 4.294 4.470 0.007 0.000 0.235 5 S C 1.485 176.089 174.600 0.007 0.000 0.988 5 S CA 3.235 61.438 58.200 0.006 0.000 0.944 5 S CB -0.492 62.710 63.200 0.004 0.000 0.762 5 S HN 0.614 8.927 8.310 0.005 0.000 0.526 6 L N -1.462 119.766 121.223 0.009 0.000 2.552 6 L HA 0.096 4.438 4.340 0.003 0.000 0.227 6 L C 0.868 177.748 176.870 0.016 0.000 1.146 6 L CA 0.986 55.831 54.840 0.008 0.000 0.858 6 L CB -0.708 41.355 42.059 0.006 0.000 0.969 6 L HN -0.305 7.876 8.230 0.010 0.055 0.451 7 c N -2.902 115.712 118.600 0.022 0.000 2.594 7 c HA -0.060 4.541 4.570 0.053 0.000 0.265 7 c C -0.124 173.986 174.090 0.034 0.000 1.351 7 c CA 1.273 57.622 56.329 0.034 0.000 1.744 7 c CB -0.992 41.526 42.510 0.013 0.000 1.890 7 c HN -0.329 7.846 8.230 0.017 0.065 0.551 8 D N -2.795 117.617 120.400 0.019 0.000 2.349 8 D HA 0.047 4.698 4.640 0.018 0.000 0.214 8 D C -0.216 176.087 176.300 0.006 0.000 1.063 8 D CA 0.066 54.075 54.000 0.014 0.000 0.847 8 D CB 0.815 41.621 40.800 0.010 0.000 0.933 8 D HN -0.653 7.540 8.370 0.015 0.186 0.513 9 L N 1.390 122.614 121.223 0.002 0.000 2.349 9 L HA 0.129 4.466 4.340 -0.005 0.000 0.275 9 L C -1.988 174.871 176.870 -0.018 0.000 1.115 9 L CA -1.866 52.970 54.840 -0.007 0.000 0.820 9 L CB -0.085 41.968 42.059 -0.009 0.000 1.135 9 L HN -0.829 7.315 8.230 0.006 0.089 0.445 10 P HA 0.014 4.408 4.420 -0.043 0.000 0.269 10 P C -1.636 175.622 177.300 -0.071 0.000 1.209 10 P CA -0.695 62.381 63.100 -0.041 0.000 0.776 10 P CB 0.741 32.425 31.700 -0.027 0.000 0.876 11 A N 1.520 124.265 122.820 -0.125 0.000 2.438 11 A HA -0.172 4.027 4.320 -0.202 0.000 0.280 11 A C -0.636 176.914 177.584 -0.057 0.000 1.160 11 A CA 0.144 52.074 52.037 -0.178 0.000 0.821 11 A CB 0.386 19.197 19.000 -0.314 0.000 1.101 11 A HN 0.043 8.124 8.150 -0.114 0.000 0.515 12 D N 2.892 123.285 120.400 -0.011 0.000 2.375 12 D HA 0.072 4.716 4.640 0.006 0.000 0.247 12 D C 0.172 176.507 176.300 0.058 0.000 1.061 12 D CA -0.953 53.059 54.000 0.020 0.000 0.834 12 D CB 3.095 43.907 40.800 0.020 0.000 1.247 12 D HN -0.233 8.132 8.370 -0.009 0.000 0.489 13 S N 3.703 119.420 115.700 0.028 0.000 2.486 13 S HA 0.210 4.833 4.470 0.057 -0.119 0.220 13 S C -0.397 174.170 174.600 -0.054 0.000 1.011 13 S CA 0.093 58.303 58.200 0.017 0.000 0.921 13 S CB 0.741 63.947 63.200 0.011 0.000 0.785 13 S HN 0.374 8.690 8.310 0.010 0.000 0.517 14 G N 0.933 109.700 108.800 -0.054 0.000 2.814 14 G HA2 -0.335 3.502 3.960 -0.158 0.000 0.677 14 G HA3 -0.335 3.806 3.960 -0.063 -0.219 0.677 14 G C -0.222 174.639 174.900 -0.066 0.000 1.429 14 G CA 0.143 45.191 45.100 -0.088 0.000 0.868 14 G HN -0.772 7.646 8.290 -0.023 -0.142 0.553 15 S N 1.357 117.022 115.700 -0.059 0.000 2.624 15 S HA 0.230 4.676 4.470 -0.040 0.000 0.246 15 S C 0.269 174.843 174.600 -0.043 0.000 1.072 15 S CA -0.335 57.840 58.200 -0.042 0.000 1.045 15 S CB 0.110 63.293 63.200 -0.028 0.000 0.851 15 S HN 0.374 8.649 8.310 -0.059 0.000 0.480 16 G N 1.680 110.444 108.800 -0.061 0.000 2.611 16 G HA2 0.054 3.973 3.960 -0.068 0.000 0.273 16 G HA3 0.054 3.989 3.960 -0.043 0.000 0.273 16 G C 0.287 175.165 174.900 -0.036 0.000 1.305 16 G CA 0.018 45.087 45.100 -0.053 0.000 1.010 16 G HN -0.318 7.867 8.290 -0.083 0.055 0.509 17 T N -3.532 111.005 114.554 -0.028 0.000 3.044 17 T HA -0.059 4.280 4.350 -0.017 0.000 0.250 17 T C 0.487 175.178 174.700 -0.015 0.000 1.081 17 T CA 0.438 62.526 62.100 -0.019 0.000 1.040 17 T CB -0.249 68.611 68.868 -0.013 0.000 0.962 17 T HN 0.014 8.237 8.240 -0.028 0.000 0.506 18 K N 2.314 122.703 120.400 -0.018 0.000 2.168 18 K HA 0.218 4.535 4.320 -0.006 0.000 0.239 18 K C -1.698 174.896 176.600 -0.010 0.000 0.999 18 K CA -0.962 55.319 56.287 -0.010 0.000 0.900 18 K CB 2.103 34.600 32.500 -0.005 0.000 1.111 18 K HN -0.576 7.659 8.250 -0.025 0.000 0.452 19 A N 0.701 123.521 122.820 -0.001 0.000 2.319 19 A HA 0.191 4.511 4.320 -0.001 0.000 0.310 19 A C -1.778 175.814 177.584 0.013 0.000 1.152 19 A CA -0.742 51.297 52.037 0.003 0.000 0.783 19 A CB 1.307 20.309 19.000 0.003 0.000 1.184 19 A HN 0.076 8.227 8.150 0.001 0.000 0.474 20 E N 2.931 123.146 120.200 0.024 0.000 2.290 20 E HA 0.166 4.531 4.350 0.026 0.000 0.274 20 E C -1.911 174.711 176.600 0.037 0.000 0.889 20 E CA -0.992 55.430 56.400 0.037 0.000 0.760 20 E CB 4.120 33.858 29.700 0.064 0.000 1.206 20 E HN -0.072 8.301 8.360 0.022 0.000 0.419 21 K N 7.398 127.812 120.400 0.024 0.000 2.263 21 K HA 0.168 4.497 4.320 0.015 0.000 0.282 21 K C -0.730 175.877 176.600 0.011 0.000 1.089 21 K CA 0.090 56.387 56.287 0.016 0.000 0.907 21 K CB 0.416 32.923 32.500 0.013 0.000 1.148 21 K HN 0.451 8.713 8.250 0.021 0.000 0.470 22 R N 4.012 124.514 120.500 0.004 0.000 3.018 22 R HA 0.385 4.726 4.340 0.001 0.000 0.243 22 R C -2.015 174.306 176.300 0.035 0.000 1.315 22 R CA -2.910 53.191 56.100 0.001 0.000 1.039 22 R CB 4.264 34.538 30.300 -0.043 0.000 1.315 22 R HN -0.004 8.263 8.270 -0.006 0.000 0.492 23 I N -1.466 119.136 120.570 0.052 0.000 2.686 23 I HA 0.570 4.895 4.170 0.047 -0.126 0.295 23 I C -3.051 173.115 176.117 0.081 0.000 1.114 23 I CA -1.941 59.391 61.300 0.053 0.000 1.038 23 I CB 3.679 41.695 38.000 0.027 0.000 1.238 23 I HN 0.526 8.760 8.210 0.040 0.000 0.420 24 Y N 3.980 124.311 120.300 0.051 0.000 2.605 24 Y HA 0.605 5.202 4.550 0.080 0.000 0.343 24 Y C -2.872 173.058 175.900 0.049 0.000 1.036 24 Y CA -3.404 54.720 58.100 0.040 0.000 1.065 24 Y CB 2.644 41.081 38.460 -0.038 0.000 1.288 24 Y HN 1.064 9.194 8.280 -0.069 0.109 0.481 25 Y N 3.059 123.425 120.300 0.110 0.000 2.486 25 Y HA -0.041 4.528 4.550 0.032 0.000 0.348 25 Y C -1.459 174.489 175.900 0.080 0.000 1.000 25 Y CA 0.478 58.616 58.100 0.064 0.000 1.253 25 Y CB 0.229 38.723 38.460 0.056 0.000 1.140 25 Y HN 0.134 8.633 8.280 0.159 -0.123 0.526 26 N N 8.480 127.186 118.700 0.009 0.000 2.420 26 N HA -0.061 4.723 4.740 0.072 0.000 0.262 26 N C -0.104 175.385 175.510 -0.036 0.000 1.144 26 N CA 0.289 53.352 53.050 0.023 0.000 0.952 26 N CB 1.463 39.959 38.487 0.016 0.000 1.081 26 N HN 0.144 8.414 8.380 -0.021 0.097 0.480 27 S N 5.897 121.595 115.700 -0.003 0.000 2.371 27 S HA -0.182 4.282 4.470 -0.010 0.000 0.224 27 S C 1.069 175.667 174.600 -0.004 0.000 1.029 27 S CA 2.762 60.962 58.200 -0.000 0.000 0.978 27 S CB -0.060 63.151 63.200 0.018 0.000 0.833 27 S HN 0.603 8.923 8.310 0.018 0.000 0.466 28 A N 0.530 123.350 122.820 -0.001 0.000 1.929 28 A HA -0.077 4.244 4.320 0.001 0.000 0.216 28 A C 1.784 179.365 177.584 -0.004 0.000 1.176 28 A CA 2.379 54.416 52.037 -0.000 0.000 0.628 28 A CB -0.113 18.889 19.000 0.002 0.000 0.816 28 A HN -0.435 7.824 8.150 0.003 -0.107 0.444 29 R N -2.545 117.950 120.500 -0.008 0.000 2.276 29 R HA -0.053 4.284 4.340 -0.006 0.000 0.203 29 R C -0.139 176.152 176.300 -0.015 0.000 1.017 29 R CA -1.402 54.692 56.100 -0.010 0.000 1.010 29 R CB -0.429 29.866 30.300 -0.009 0.000 0.900 29 R HN -0.165 8.446 8.270 -0.006 -0.345 0.469 30 K N -2.710 117.674 120.400 -0.026 0.000 3.016 30 K HA -0.443 3.890 4.320 -0.055 -0.046 0.262 30 K C -1.602 174.983 176.600 -0.025 0.000 1.043 30 K CA 1.369 57.639 56.287 -0.028 0.000 0.761 30 K CB -1.950 30.547 32.500 -0.004 0.000 1.230 30 K HN -0.420 7.605 8.250 -0.025 0.210 0.485 31 Q N -4.629 115.148 119.800 -0.038 0.000 2.345 31 Q HA 0.227 4.561 4.340 -0.010 0.000 0.275 31 Q C -1.440 174.545 176.000 -0.025 0.000 1.063 31 Q CA -1.677 54.113 55.803 -0.021 0.000 0.819 31 Q CB 4.510 33.239 28.738 -0.016 0.000 1.356 31 Q HN -0.527 7.659 8.270 -0.053 0.051 0.418 32 c N 2.162 120.754 118.600 -0.013 0.000 2.514 32 c HA 0.282 4.959 4.570 -0.010 -0.113 0.392 32 c C 0.048 174.116 174.090 -0.037 0.000 1.294 32 c CA -0.134 56.186 56.329 -0.016 0.000 1.957 32 c CB -1.266 41.242 42.510 -0.004 0.000 2.541 32 c HN 0.489 8.714 8.230 -0.009 0.000 0.569 33 L N 3.353 124.528 121.223 -0.080 0.000 2.393 33 L HA 0.352 4.664 4.340 -0.047 0.000 0.260 33 L C -1.389 175.420 176.870 -0.102 0.000 1.002 33 L CA -1.442 53.345 54.840 -0.088 0.000 0.818 33 L CB 4.350 46.353 42.059 -0.093 0.000 1.369 33 L HN 1.076 9.134 8.230 -0.113 0.105 0.412 34 R N 1.603 122.079 120.500 -0.039 0.000 2.441 34 R HA 0.522 5.058 4.340 0.015 -0.188 0.284 34 R C -0.700 175.621 176.300 0.035 0.000 1.070 34 R CA -0.290 55.812 56.100 0.003 0.000 1.047 34 R CB 0.527 30.831 30.300 0.007 0.000 1.016 34 R HN 0.234 8.486 8.270 -0.029 0.000 0.477 35 F N 1.310 121.282 119.950 0.036 0.000 2.664 35 F HA 0.392 4.949 4.527 0.051 0.000 0.317 35 F C -2.639 173.197 175.800 0.061 0.000 1.108 35 F CA -3.548 54.490 58.000 0.063 0.000 0.957 35 F CB 2.113 41.183 39.000 0.117 0.000 1.365 35 F HN 0.409 8.757 8.300 0.080 0.000 0.475 36 D N 0.680 121.103 120.400 0.038 0.000 2.359 36 D HA 0.279 5.060 4.640 0.016 -0.131 0.230 36 D C -1.485 174.833 176.300 0.031 0.000 1.118 36 D CA -0.144 53.869 54.000 0.022 0.000 0.844 36 D CB 0.670 41.480 40.800 0.018 0.000 1.059 36 D HN 0.104 8.510 8.370 0.059 0.000 0.493 37 Y N 7.570 127.836 120.300 -0.057 0.000 2.330 37 Y HA 0.148 4.826 4.550 -0.015 -0.137 0.336 37 Y C -0.745 175.144 175.900 -0.018 0.000 1.036 37 Y CA -0.815 57.262 58.100 -0.038 0.000 1.125 37 Y CB 3.343 41.769 38.460 -0.058 0.000 1.194 37 Y HN 0.396 8.711 8.280 0.059 0.000 0.469 38 T N 2.989 117.406 114.554 -0.229 0.000 3.022 38 T HA 0.225 4.643 4.350 -0.052 -0.099 0.250 38 T C 0.474 175.101 174.700 -0.122 0.000 1.060 38 T CA -1.516 60.508 62.100 -0.126 0.000 1.013 38 T CB 1.307 70.113 68.868 -0.103 0.000 0.982 38 T HN 0.044 8.066 8.240 -0.363 0.000 0.508 39 G N -0.433 108.251 108.800 -0.194 0.000 2.179 39 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.220 39 G HA3 -0.351 3.647 3.960 0.064 0.000 0.220 39 G C -1.329 173.535 174.900 -0.059 0.000 0.990 39 G CA -0.117 44.954 45.100 -0.049 0.000 0.646 39 G HN 0.254 8.315 8.290 -0.382 0.000 0.517 40 Q N 0.479 120.213 119.800 -0.111 0.000 2.285 40 Q HA 0.253 4.570 4.340 -0.038 0.000 0.269 40 Q C -1.181 174.762 176.000 -0.094 0.000 1.030 40 Q CA -0.797 54.965 55.803 -0.069 0.000 0.788 40 Q CB 1.770 30.482 28.738 -0.045 0.000 1.266 40 Q HN -0.819 7.300 8.270 -0.159 0.056 0.438 41 G N 5.041 113.806 108.800 -0.059 0.000 2.255 41 G HA2 -0.326 3.602 3.960 -0.053 0.000 0.239 41 G HA3 -0.326 3.619 3.960 -0.024 0.000 0.239 41 G C -1.044 173.824 174.900 -0.052 0.000 1.083 41 G CA -0.146 44.925 45.100 -0.049 0.000 0.826 41 G HN 0.347 8.618 8.290 -0.032 0.000 0.493 42 G N -1.418 107.370 108.800 -0.019 0.000 2.990 42 G HA2 0.303 4.354 3.960 0.152 0.000 0.208 42 G HA3 0.303 4.269 3.960 0.011 0.000 0.208 42 G C -2.159 172.791 174.900 0.084 0.000 1.334 42 G CA -1.087 44.045 45.100 0.053 0.000 1.024 42 G HN -0.098 8.196 8.290 0.007 0.000 0.574 43 N N -1.942 116.830 118.700 0.120 0.000 2.380 43 N HA 0.077 4.839 4.740 0.037 0.000 0.290 43 N C -0.597 174.936 175.510 0.038 0.000 1.236 43 N CA -0.986 52.098 53.050 0.057 0.000 0.780 43 N CB 1.991 40.499 38.487 0.035 0.000 1.438 43 N HN -0.173 8.332 8.380 0.209 0.000 0.491 44 E N -2.849 117.355 120.200 0.006 0.000 2.347 44 E HA -0.272 4.068 4.350 -0.017 0.000 0.196 44 E C -0.422 176.148 176.600 -0.050 0.000 1.008 44 E CA 1.470 57.860 56.400 -0.017 0.000 0.852 44 E CB -0.209 29.485 29.700 -0.010 0.000 0.783 44 E HN 0.101 8.465 8.360 0.006 0.000 0.505 45 N N 0.978 119.647 118.700 -0.052 0.000 2.549 45 N HA -0.083 4.568 4.740 -0.147 0.000 0.267 45 N C -1.579 173.858 175.510 -0.122 0.000 1.182 45 N CA -0.087 52.904 53.050 -0.098 0.000 1.019 45 N CB -1.067 37.387 38.487 -0.055 0.000 1.380 45 N HN -0.640 7.823 8.380 -0.028 -0.099 0.505 46 N N 4.902 123.492 118.700 -0.182 0.000 2.549 46 N HA 0.059 4.723 4.740 -0.126 0.000 0.281 46 N C -1.803 173.607 175.510 -0.166 0.000 1.084 46 N CA -0.308 52.636 53.050 -0.177 0.000 0.862 46 N CB 1.425 39.768 38.487 -0.241 0.000 1.333 46 N HN -0.472 7.766 8.380 -0.194 0.026 0.523 47 F N 4.213 124.146 119.950 -0.029 0.000 2.443 47 F HA 0.273 4.785 4.527 -0.025 0.000 0.335 47 F C -0.023 175.763 175.800 -0.023 0.000 1.104 47 F CA -1.609 56.379 58.000 -0.021 0.000 1.013 47 F CB 2.387 41.384 39.000 -0.005 0.000 1.136 47 F HN 0.415 8.684 8.300 -0.051 0.000 0.470 48 R N 2.566 123.079 120.500 0.021 0.000 2.290 48 R HA -0.017 4.321 4.340 -0.003 0.000 0.197 48 R C -1.211 175.096 176.300 0.012 0.000 0.913 48 R CA 0.648 56.751 56.100 0.005 0.000 1.040 48 R CB 1.183 31.481 30.300 -0.003 0.000 0.992 48 R HN 0.380 8.668 8.270 0.029 0.000 0.500 49 R N -2.939 117.572 120.500 0.018 0.000 2.673 49 R HA 0.133 4.479 4.340 0.010 0.000 0.281 49 R C -0.040 176.265 176.300 0.007 0.000 0.991 49 R CA -0.825 55.282 56.100 0.012 0.000 0.896 49 R CB 2.088 32.394 30.300 0.009 0.000 1.201 49 R HN -0.584 7.674 8.270 0.029 0.029 0.457 50 T N 8.027 122.584 114.554 0.006 0.000 2.788 50 T HA -0.167 4.182 4.350 -0.002 0.000 0.268 50 T C 1.513 176.211 174.700 -0.003 0.000 1.044 50 T CA 4.178 66.279 62.100 0.001 0.000 1.139 50 T CB -0.340 68.530 68.868 0.003 0.000 0.867 50 T HN 0.679 8.923 8.240 0.007 0.000 0.454 51 Y N 1.169 121.463 120.300 -0.009 0.000 2.314 51 Y HA -0.176 4.372 4.550 -0.002 0.000 0.293 51 Y C 1.091 176.980 175.900 -0.019 0.000 1.129 51 Y CA 2.466 60.561 58.100 -0.008 0.000 1.201 51 Y CB -0.190 38.268 38.460 -0.004 0.000 0.999 51 Y HN -0.032 8.260 8.280 0.019 0.000 0.541 52 D N -0.141 120.246 120.400 -0.021 0.000 2.104 52 D HA -0.355 4.263 4.640 -0.038 0.000 0.194 52 D C 2.281 178.507 176.300 -0.122 0.000 0.994 52 D CA 4.915 58.887 54.000 -0.045 0.000 0.830 52 D CB -0.556 40.236 40.800 -0.013 0.000 0.959 52 D HN 0.169 8.525 8.370 -0.002 0.013 0.452 53 c N 0.407 118.905 118.600 -0.171 0.000 2.432 53 c HA -0.355 3.870 4.570 -0.575 0.000 0.277 53 c C 1.378 175.400 174.090 -0.112 0.000 1.249 53 c CA 3.292 59.466 56.329 -0.259 0.000 1.725 53 c CB -1.551 40.888 42.510 -0.118 0.000 2.028 53 c HN -0.506 7.663 8.230 -0.101 0.000 0.477 54 Q N 1.968 121.732 119.800 -0.059 0.000 2.030 54 Q HA -0.504 3.825 4.340 -0.019 0.000 0.204 54 Q C 2.388 178.396 176.000 0.014 0.000 0.986 54 Q CA 3.414 59.204 55.803 -0.021 0.000 0.843 54 Q CB -0.283 28.451 28.738 -0.007 0.000 0.904 54 Q HN -0.219 8.013 8.270 -0.064 0.000 0.420 55 R N -1.880 118.614 120.500 -0.010 0.000 2.066 55 R HA -0.274 4.135 4.340 0.116 0.000 0.232 55 R C 2.752 179.062 176.300 0.016 0.000 1.131 55 R CA 3.322 59.426 56.100 0.006 0.000 0.955 55 R CB -0.059 30.181 30.300 -0.100 0.000 0.851 55 R HN 0.395 8.514 8.270 -0.058 0.116 0.432 56 T N -0.324 114.216 114.554 -0.024 0.000 2.896 56 T HA -0.116 4.230 4.350 -0.006 0.000 0.263 56 T C 0.726 175.421 174.700 -0.008 0.000 1.050 56 T CA 2.880 64.971 62.100 -0.015 0.000 1.140 56 T CB 0.017 68.874 68.868 -0.018 0.000 0.877 56 T HN -0.349 7.859 8.240 -0.055 0.000 0.457 57 c N -1.027 117.556 118.600 -0.028 0.000 2.735 57 c HA 0.130 4.679 4.570 -0.035 0.000 0.271 57 c C 0.804 174.870 174.090 -0.040 0.000 1.281 57 c CA 0.765 57.065 56.329 -0.049 0.000 1.719 57 c CB -0.566 41.875 42.510 -0.114 0.000 2.024 57 c HN -0.015 8.190 8.230 -0.042 0.000 0.566 58 L N -0.961 120.249 121.223 -0.022 0.000 2.463 58 L HA 0.126 4.438 4.340 -0.047 0.000 0.219 58 L C -0.997 175.820 176.870 -0.089 0.000 1.088 58 L CA 0.392 55.197 54.840 -0.057 0.000 0.849 58 L CB 1.369 43.379 42.059 -0.080 0.000 1.012 58 L HN -0.323 7.907 8.230 0.001 0.000 0.468 59 Y N -0.433 119.854 120.300 -0.021 0.000 2.636 59 Y HA 0.101 4.644 4.550 -0.012 0.000 0.334 59 Y C -0.700 175.193 175.900 -0.012 0.000 1.286 59 Y CA -0.004 58.086 58.100 -0.015 0.000 1.688 59 Y CB -1.667 36.783 38.460 -0.017 0.000 1.662 59 Y HN -0.800 7.531 8.280 0.084 0.000 0.465 60 T N 0.000 114.563 114.554 0.015 0.000 3.816 60 T HA 0.000 4.359 4.350 0.015 0.000 0.228 60 T CA 0.000 62.106 62.100 0.010 0.000 1.349 60 T CB 0.000 68.869 68.868 0.002 0.000 0.612 60 T HN 0.000 8.215 8.240 -0.006 0.021 0.658