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 1cod_1_A DATA FIRST_RESID 1 DATA SEQUENCE LEcHNQQSSQ TPTTTGcSGG ETNcYKKRWR DHRGYRTERG cGcPSVKNGI DATA SEQUENCE EINccTTDRc NN 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 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 1 L C 0.000 176.869 176.870 -0.002 0.000 1.165 1 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 1 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 2 E N 4.984 125.181 120.200 -0.005 0.000 2.321 2 E HA 0.375 4.726 4.350 0.002 0.000 0.278 2 E C -2.273 174.322 176.600 -0.007 0.000 0.902 2 E CA -1.083 55.316 56.400 -0.001 0.000 0.758 2 E CB 2.886 32.588 29.700 0.003 0.000 1.213 2 E HN -0.240 8.115 8.360 -0.008 0.000 0.426 3 c N 2.149 120.749 118.600 0.000 0.000 2.630 3 c HA 0.568 5.116 4.570 -0.036 0.000 0.346 3 c C -1.354 172.761 174.090 0.042 0.000 1.245 3 c CA -1.462 54.863 56.329 -0.007 0.000 1.804 3 c CB 3.335 45.842 42.510 -0.005 0.000 2.279 3 c HN 0.306 8.540 8.230 0.008 0.000 0.498 4 H N 0.238 119.302 119.070 -0.010 0.000 2.479 4 H HA 0.184 4.812 4.556 -0.008 -0.076 0.335 4 H C -1.136 174.185 175.328 -0.012 0.000 1.142 4 H CA -0.571 55.471 56.048 -0.010 0.000 1.234 4 H CB 2.412 32.167 29.762 -0.011 0.000 1.503 4 H HN 0.257 8.534 8.280 -0.005 0.000 0.510 5 N N 1.117 119.836 118.700 0.032 0.000 2.272 5 N HA 0.428 5.398 4.740 0.009 -0.225 0.305 5 N C -2.255 173.250 175.510 -0.009 0.000 1.103 5 N CA -1.629 51.425 53.050 0.007 0.000 0.791 5 N CB 3.863 42.352 38.487 0.003 0.000 1.356 5 N HN 0.419 8.661 8.380 0.003 0.140 0.486 6 Q N 0.998 120.793 119.800 -0.008 0.000 2.371 6 Q HA 0.377 4.847 4.340 -0.014 -0.139 0.244 6 Q C -2.030 173.966 176.000 -0.007 0.000 0.882 6 Q CA -0.630 55.166 55.803 -0.012 0.000 0.866 6 Q CB 1.826 30.556 28.738 -0.013 0.000 1.399 6 Q HN 0.275 8.542 8.270 -0.006 0.000 0.432 7 Q N 6.556 126.354 119.800 -0.003 0.000 2.286 7 Q HA -0.074 4.269 4.340 0.005 0.000 0.267 7 Q C 0.241 176.243 176.000 0.003 0.000 1.028 7 Q CA 0.878 56.683 55.803 0.004 0.000 0.901 7 Q CB 0.701 29.446 28.738 0.012 0.000 1.183 7 Q HN 0.434 8.702 8.270 -0.004 0.000 0.392 8 S N 5.605 121.306 115.700 0.001 0.000 3.371 8 S HA -0.445 4.019 4.470 -0.010 0.000 0.353 8 S C 0.388 174.985 174.600 -0.006 0.000 0.849 8 S CA 0.710 58.909 58.200 -0.001 0.000 1.356 8 S CB -0.424 62.785 63.200 0.016 0.000 1.217 8 S HN 0.229 8.540 8.310 0.000 0.000 0.559 9 S N 2.266 117.961 115.700 -0.008 0.000 3.243 9 S HA -0.479 3.984 4.470 -0.011 0.000 0.333 9 S C -0.474 174.123 174.600 -0.005 0.000 0.913 9 S CA 1.641 59.835 58.200 -0.009 0.000 1.310 9 S CB -0.451 62.743 63.200 -0.010 0.000 0.894 9 S HN 0.533 8.781 8.310 -0.008 0.058 0.498 10 Q N 1.519 121.317 119.800 -0.004 0.000 2.784 10 Q HA 0.224 4.562 4.340 -0.002 0.000 0.207 10 Q C -1.130 174.866 176.000 -0.006 0.000 1.021 10 Q CA 0.028 55.830 55.803 -0.003 0.000 0.417 10 Q CB 3.022 31.760 28.738 0.001 0.000 4.567 10 Q HN -0.620 7.647 8.270 -0.005 0.000 0.306 11 T N 3.679 118.228 114.554 -0.007 0.000 2.749 11 T HA 0.481 4.823 4.350 -0.012 0.000 0.287 11 T C -2.206 172.482 174.700 -0.019 0.000 0.970 11 T CA -2.911 59.181 62.100 -0.012 0.000 0.980 11 T CB 0.414 69.276 68.868 -0.010 0.000 0.924 11 T HN -0.049 8.188 8.240 -0.006 0.000 0.456 12 P HA 0.237 4.743 4.420 -0.039 -0.109 0.281 12 P C -1.076 176.184 177.300 -0.067 0.000 1.252 12 P CA -0.772 62.299 63.100 -0.049 0.000 0.778 12 P CB 0.591 32.257 31.700 -0.057 0.000 0.895 13 T N 4.510 119.023 114.554 -0.067 0.000 2.841 13 T HA 0.465 4.783 4.350 -0.054 0.000 0.276 13 T C -1.022 173.632 174.700 -0.076 0.000 1.003 13 T CA -1.657 60.408 62.100 -0.058 0.000 0.995 13 T CB 2.067 70.919 68.868 -0.026 0.000 1.260 13 T HN 0.948 9.021 8.240 -0.055 0.134 0.581 14 T N -0.329 114.204 114.554 -0.036 0.000 2.861 14 T HA 0.412 4.776 4.350 0.024 0.000 0.287 14 T C -0.867 173.840 174.700 0.012 0.000 1.003 14 T CA -1.597 60.502 62.100 -0.000 0.000 0.977 14 T CB 1.871 70.742 68.868 0.006 0.000 0.996 14 T HN -0.070 8.155 8.240 -0.025 0.000 0.448 15 T N 1.350 115.917 114.554 0.023 0.000 2.937 15 T HA 0.268 4.625 4.350 0.011 0.000 0.297 15 T C -0.617 174.092 174.700 0.014 0.000 0.991 15 T CA -0.884 61.225 62.100 0.014 0.000 0.990 15 T CB 2.297 71.172 68.868 0.013 0.000 0.991 15 T HN 0.596 8.858 8.240 0.038 0.000 0.440 16 G N 3.016 111.822 108.800 0.010 0.000 2.356 16 G HA2 0.211 4.176 3.960 0.009 0.000 0.312 16 G HA3 0.211 4.175 3.960 0.007 0.000 0.312 16 G C -0.787 174.117 174.900 0.007 0.000 1.096 16 G CA -0.714 44.391 45.100 0.008 0.000 0.950 16 G HN 0.025 8.321 8.290 0.009 0.000 0.428 17 c N 4.792 123.395 118.600 0.006 0.000 2.435 17 c HA 0.041 4.615 4.570 0.006 0.000 0.375 17 c C -0.310 173.783 174.090 0.005 0.000 1.281 17 c CA -0.063 56.269 56.329 0.006 0.000 1.963 17 c CB 0.192 42.705 42.510 0.005 0.000 2.490 17 c HN 0.259 8.493 8.230 0.006 0.000 0.557 18 S N 4.573 120.276 115.700 0.005 0.000 2.680 18 S HA 0.139 4.612 4.470 0.004 0.000 0.140 18 S C -0.934 173.669 174.600 0.005 0.000 1.357 18 S CA 0.606 58.809 58.200 0.004 0.000 1.201 18 S CB 0.086 63.289 63.200 0.004 0.000 1.547 18 S HN 0.182 8.496 8.310 0.006 0.000 0.411 19 G N 0.391 109.194 108.800 0.005 0.000 4.417 19 G HA2 -0.003 3.960 3.960 0.004 0.000 0.221 19 G HA3 -0.003 3.960 3.960 0.005 0.000 0.221 19 G C -0.936 173.967 174.900 0.005 0.000 1.003 19 G CA 0.438 45.541 45.100 0.005 0.000 0.832 19 G HN 0.021 8.314 8.290 0.005 0.000 0.356 20 G N -1.498 107.305 108.800 0.005 0.000 3.758 20 G HA2 -0.081 3.882 3.960 0.005 0.000 0.206 20 G HA3 -0.081 3.882 3.960 0.005 0.000 0.206 20 G C -0.923 173.980 174.900 0.005 0.000 0.946 20 G CA -0.003 45.100 45.100 0.005 0.000 0.885 20 G HN -0.088 8.047 8.290 0.005 0.158 0.392 21 E N 1.540 121.744 120.200 0.005 0.000 2.349 21 E HA 0.170 4.523 4.350 0.005 0.000 0.265 21 E C -0.560 176.042 176.600 0.004 0.000 1.064 21 E CA -0.321 56.082 56.400 0.005 0.000 0.886 21 E CB 0.705 30.409 29.700 0.006 0.000 1.036 21 E HN -0.156 8.175 8.360 0.006 0.032 0.413 22 T N -3.655 110.900 114.554 0.003 0.000 3.604 22 T HA 0.188 4.539 4.350 0.001 0.000 0.305 22 T C -1.589 173.112 174.700 0.000 0.000 0.978 22 T CA -1.129 60.972 62.100 0.001 0.000 0.999 22 T CB 0.340 69.208 68.868 0.001 0.000 1.204 22 T HN 0.128 8.370 8.240 0.003 0.000 0.476 23 N N 0.312 119.013 118.700 0.001 0.000 2.708 23 N HA 0.170 4.909 4.740 -0.002 0.000 0.257 23 N C -2.288 173.222 175.510 0.000 0.000 1.373 23 N CA -0.207 52.842 53.050 -0.000 0.000 0.843 23 N CB 3.296 41.783 38.487 0.001 0.000 1.503 23 N HN -0.570 7.811 8.380 0.002 0.000 0.504 24 c N -1.768 116.830 118.600 -0.002 0.000 2.667 24 c HA 0.534 5.103 4.570 -0.002 0.000 0.323 24 c C -1.895 172.196 174.090 0.001 0.000 1.214 24 c CA -0.115 56.211 56.329 -0.004 0.000 1.721 24 c CB 3.026 45.529 42.510 -0.012 0.000 2.275 24 c HN 0.203 8.430 8.230 -0.005 0.000 0.491 25 Y N -0.073 120.215 120.300 -0.020 0.000 2.670 25 Y HA 0.894 5.593 4.550 -0.029 -0.167 0.334 25 Y C -3.123 172.750 175.900 -0.045 0.000 1.185 25 Y CA -2.187 55.896 58.100 -0.029 0.000 1.053 25 Y CB 3.694 42.139 38.460 -0.024 0.000 1.298 25 Y HN 0.129 8.399 8.280 -0.016 0.000 0.459 26 K N 1.503 121.879 120.400 -0.040 0.000 2.541 26 K HA 0.378 4.637 4.320 -0.102 0.000 0.250 26 K C -1.971 174.547 176.600 -0.137 0.000 0.950 26 K CA -0.792 55.441 56.287 -0.090 0.000 0.805 26 K CB 3.556 36.011 32.500 -0.076 0.000 1.166 26 K HN 0.402 8.553 8.250 -0.012 0.093 0.430 27 K N 5.927 126.189 120.400 -0.230 0.000 2.375 27 K HA 0.981 5.322 4.320 -0.318 -0.211 0.249 27 K C -2.077 174.131 176.600 -0.654 0.000 0.942 27 K CA -1.425 54.613 56.287 -0.415 0.000 0.806 27 K CB 4.717 36.930 32.500 -0.478 0.000 1.227 27 K HN 0.598 8.718 8.250 -0.217 0.000 0.430 28 R N 2.547 122.586 120.500 -0.767 0.000 2.680 28 R HA 0.900 4.805 4.340 -0.975 -0.150 0.269 28 R C -2.821 173.093 176.300 -0.643 0.000 1.026 28 R CA -0.812 54.829 56.100 -0.765 0.000 0.889 28 R CB 4.094 34.203 30.300 -0.319 0.000 1.241 28 R HN 0.663 8.572 8.270 -0.602 0.000 0.463 29 W N 0.052 121.361 121.300 0.014 0.000 2.874 29 W HA 0.504 5.172 4.660 0.013 0.000 0.403 29 W C -3.226 173.307 176.519 0.024 0.000 1.144 29 W CA -0.936 56.418 57.345 0.015 0.000 1.175 29 W CB 1.844 31.311 29.460 0.012 0.000 1.483 29 W HN 0.925 8.912 8.180 -0.322 0.000 0.591 30 R N -1.440 119.243 120.500 0.305 0.000 2.500 30 R HA 0.273 4.860 4.340 0.198 -0.127 0.299 30 R C -2.066 174.296 176.300 0.103 0.000 1.038 30 R CA -0.671 55.537 56.100 0.180 0.000 0.903 30 R CB 1.828 32.208 30.300 0.132 0.000 1.177 30 R HN 0.068 8.515 8.270 0.296 0.000 0.455 31 D N 2.085 122.525 120.400 0.067 0.000 2.592 31 D HA 0.145 4.792 4.640 0.011 0.000 0.263 31 D C -0.044 176.264 176.300 0.013 0.000 1.132 31 D CA -1.841 52.166 54.000 0.011 0.000 0.996 31 D CB 1.874 42.647 40.800 -0.044 0.000 1.442 31 D HN -0.091 8.333 8.370 0.089 0.000 0.486 32 H N -1.354 117.705 119.070 -0.018 0.000 5.020 32 H HA -0.379 4.165 4.556 -0.020 0.000 0.111 32 H C 0.176 175.492 175.328 -0.021 0.000 0.583 32 H CA 3.572 59.608 56.048 -0.020 0.000 1.280 32 H CB 0.199 29.947 29.762 -0.023 0.000 1.285 32 H HN 0.307 8.592 8.280 0.009 0.000 0.720 33 R N -4.220 116.290 120.500 0.016 0.000 2.493 33 R HA 0.133 4.467 4.340 -0.009 0.000 0.177 33 R C 0.438 176.717 176.300 -0.035 0.000 0.861 33 R CA 0.385 56.478 56.100 -0.012 0.000 1.083 33 R CB 3.317 33.605 30.300 -0.020 0.000 1.328 33 R HN 0.150 8.296 8.270 0.014 0.131 0.615 34 G N -2.193 106.585 108.800 -0.037 0.000 2.273 34 G HA2 -0.239 3.822 3.960 0.001 0.000 0.162 34 G HA3 -0.239 3.692 3.960 -0.049 0.000 0.162 34 G C -1.603 173.291 174.900 -0.010 0.000 1.006 34 G CA 0.095 45.175 45.100 -0.033 0.000 0.704 34 G HN 0.255 8.506 8.290 -0.020 0.027 0.487 35 Y N -3.700 116.645 120.300 0.076 0.000 2.330 35 Y HA 0.507 5.225 4.550 0.096 -0.110 0.324 35 Y C -1.657 174.311 175.900 0.114 0.000 1.093 35 Y CA -2.260 55.891 58.100 0.086 0.000 1.103 35 Y CB 1.624 40.116 38.460 0.053 0.000 1.183 35 Y HN -0.871 7.392 8.280 -0.028 0.000 0.433 36 R N 4.713 125.362 120.500 0.247 0.000 2.515 36 R HA 0.484 4.932 4.340 0.181 0.000 0.291 36 R C -2.066 174.302 176.300 0.114 0.000 1.046 36 R CA -0.761 55.489 56.100 0.251 0.000 0.914 36 R CB 4.520 35.076 30.300 0.426 0.000 1.191 36 R HN 0.743 9.166 8.270 0.256 0.000 0.435 37 T N 1.368 115.940 114.554 0.030 0.000 2.876 37 T HA 0.642 4.966 4.350 -0.253 -0.126 0.289 37 T C -1.388 173.271 174.700 -0.068 0.000 1.014 37 T CA -1.585 60.453 62.100 -0.103 0.000 0.986 37 T CB 2.870 71.689 68.868 -0.080 0.000 1.021 37 T HN 0.314 8.593 8.240 0.064 0.000 0.458 38 E N 3.106 123.227 120.200 -0.132 0.000 2.343 38 E HA 0.404 4.737 4.350 -0.028 0.000 0.278 38 E C -2.657 173.889 176.600 -0.089 0.000 0.910 38 E CA -0.198 56.164 56.400 -0.064 0.000 0.757 38 E CB 5.250 34.946 29.700 -0.007 0.000 1.218 38 E HN 0.608 8.827 8.360 -0.236 0.000 0.435 39 R N 2.871 123.340 120.500 -0.051 0.000 2.680 39 R HA 0.468 4.763 4.340 -0.075 0.000 0.278 39 R C -1.052 175.232 176.300 -0.026 0.000 1.582 39 R CA -0.435 55.635 56.100 -0.051 0.000 1.177 39 R CB 2.027 32.302 30.300 -0.042 0.000 1.232 39 R HN 0.354 8.607 8.270 -0.029 0.000 0.528 40 G N 1.315 110.099 108.800 -0.027 0.000 3.356 40 G HA2 0.250 4.209 3.960 -0.002 0.000 0.178 40 G HA3 0.250 4.209 3.960 -0.001 0.000 0.178 40 G C -2.165 172.730 174.900 -0.009 0.000 1.175 40 G CA -0.754 44.341 45.100 -0.008 0.000 0.840 40 G HN 0.003 8.267 8.290 -0.043 0.000 0.658 41 c N 0.726 119.324 118.600 -0.003 0.000 2.454 41 c HA 0.480 5.049 4.570 -0.002 0.000 0.336 41 c C 0.104 174.199 174.090 0.008 0.000 1.189 41 c CA -1.372 54.958 56.329 0.001 0.000 1.877 41 c CB 1.057 43.570 42.510 0.005 0.000 2.348 41 c HN -0.005 8.224 8.230 -0.001 0.000 0.508 42 G N 2.770 111.579 108.800 0.015 0.000 2.278 42 G HA2 -0.085 3.886 3.960 0.019 0.000 0.265 42 G HA3 -0.085 3.896 3.960 0.035 0.000 0.265 42 G C -2.623 172.294 174.900 0.028 0.000 1.329 42 G CA 0.107 45.222 45.100 0.026 0.000 1.017 42 G HN 0.405 8.594 8.290 0.010 0.108 0.472 43 c N -0.371 118.240 118.600 0.018 0.000 4.170 43 c HA 0.185 4.728 4.570 -0.045 0.000 0.386 43 c C -2.182 171.898 174.090 -0.017 0.000 3.055 43 c CA -0.697 55.624 56.329 -0.014 0.000 1.620 43 c CB -1.198 41.309 42.510 -0.004 0.000 2.054 43 c HN 0.356 8.601 8.230 0.024 0.000 0.299 44 P HA 0.439 4.862 4.420 0.005 0.000 0.279 44 P C -1.910 175.393 177.300 0.006 0.000 1.282 44 P CA 0.105 63.207 63.100 0.004 0.000 0.788 44 P CB 1.064 32.771 31.700 0.013 0.000 1.139 45 S N -2.636 113.073 115.700 0.015 0.000 2.636 45 S HA 0.348 4.832 4.470 0.022 0.000 0.268 45 S C -2.141 172.476 174.600 0.029 0.000 1.159 45 S CA -0.681 57.532 58.200 0.021 0.000 0.815 45 S CB 3.659 66.869 63.200 0.017 0.000 1.130 45 S HN -0.051 8.269 8.310 0.017 0.000 0.471 46 V N -0.109 119.824 119.914 0.031 0.000 2.471 46 V HA -0.045 4.094 4.120 0.032 0.000 0.360 46 V C -2.216 173.906 176.094 0.048 0.000 1.433 46 V CA 1.417 63.738 62.300 0.035 0.000 1.396 46 V CB 1.000 32.842 31.823 0.032 0.000 1.855 46 V HN 0.653 8.860 8.190 0.030 0.000 0.433 47 K N 3.715 124.145 120.400 0.049 0.000 3.910 47 K HA 0.206 4.561 4.320 0.058 0.000 0.469 47 K C -2.444 174.186 176.600 0.049 0.000 1.006 47 K CA -1.030 55.293 56.287 0.060 0.000 0.819 47 K CB 3.384 35.937 32.500 0.088 0.000 1.548 47 K HN 0.162 8.438 8.250 0.043 0.000 0.603 48 N N -1.789 116.944 118.700 0.054 0.000 2.929 48 N HA 0.021 4.783 4.740 0.038 0.000 0.245 48 N C -0.845 174.694 175.510 0.049 0.000 1.081 48 N CA 0.351 53.426 53.050 0.042 0.000 1.048 48 N CB 1.121 39.627 38.487 0.031 0.000 1.629 48 N HN 0.075 8.494 8.380 0.065 0.000 0.598 49 G N 4.558 113.386 108.800 0.047 0.000 2.345 49 G HA2 -0.289 3.695 3.960 0.039 0.000 0.218 49 G HA3 -0.289 3.702 3.960 0.051 0.000 0.218 49 G C -0.750 174.192 174.900 0.070 0.000 1.058 49 G CA -0.173 44.957 45.100 0.050 0.000 0.632 49 G HN 0.084 8.398 8.290 0.040 0.000 0.508 50 I N -2.341 118.289 120.570 0.100 0.000 3.418 50 I HA 0.309 4.565 4.170 0.144 0.000 0.279 50 I C -1.218 174.933 176.117 0.056 0.000 1.143 50 I CA -1.315 60.065 61.300 0.135 0.000 0.983 50 I CB 0.722 38.883 38.000 0.268 0.000 1.558 50 I HN -0.642 7.544 8.210 0.102 0.086 0.766 51 E N 1.259 121.460 120.200 0.002 0.000 2.158 51 E HA 0.338 4.675 4.350 -0.022 0.000 0.271 51 E C -1.673 174.871 176.600 -0.093 0.000 0.911 51 E CA -0.890 55.480 56.400 -0.049 0.000 0.767 51 E CB 1.760 31.417 29.700 -0.071 0.000 1.120 51 E HN -0.091 8.264 8.360 -0.009 0.000 0.405 52 I N 2.099 122.633 120.570 -0.059 0.000 2.769 52 I HA 0.979 5.307 4.170 -0.102 -0.219 0.298 52 I C -0.828 175.261 176.117 -0.046 0.000 1.128 52 I CA -3.798 57.464 61.300 -0.064 0.000 1.031 52 I CB 2.495 40.477 38.000 -0.031 0.000 1.235 52 I HN 0.199 8.387 8.210 -0.036 0.000 0.423 53 N N 3.062 121.736 118.700 -0.045 0.000 2.542 53 N HA 0.179 4.903 4.740 -0.027 0.000 0.288 53 N C -2.134 173.362 175.510 -0.024 0.000 1.115 53 N CA 0.017 53.048 53.050 -0.033 0.000 0.924 53 N CB 3.164 41.629 38.487 -0.037 0.000 1.526 53 N HN 0.126 8.477 8.380 -0.048 0.000 0.515 54 c N 3.889 122.477 118.600 -0.020 0.000 2.358 54 c HA 0.564 5.264 4.570 -0.010 -0.136 0.342 54 c C -1.109 172.973 174.090 -0.014 0.000 1.234 54 c CA -0.684 55.636 56.329 -0.015 0.000 1.969 54 c CB 0.422 42.922 42.510 -0.016 0.000 2.346 54 c HN 0.309 8.527 8.230 -0.020 0.000 0.525 55 c N 7.199 125.792 118.600 -0.012 0.000 3.090 55 c HA 0.396 4.959 4.570 -0.012 0.000 0.347 55 c C -2.229 171.854 174.090 -0.012 0.000 1.147 55 c CA -0.051 56.270 56.329 -0.013 0.000 1.305 55 c CB 2.626 45.127 42.510 -0.016 0.000 1.692 55 c HN 0.905 9.129 8.230 -0.010 0.000 0.506 56 T N 4.375 118.923 114.554 -0.011 0.000 3.305 56 T HA 0.301 4.645 4.350 -0.011 0.000 0.348 56 T C -1.215 173.478 174.700 -0.011 0.000 1.394 56 T CA 0.032 62.126 62.100 -0.010 0.000 1.549 56 T CB -0.385 68.479 68.868 -0.007 0.000 0.962 56 T HN 0.148 8.382 8.240 -0.011 0.000 0.609 57 T N 0.851 115.397 114.554 -0.013 0.000 3.839 57 T HA 0.070 4.414 4.350 -0.011 0.000 0.230 57 T C -1.594 173.096 174.700 -0.016 0.000 1.095 57 T CA -1.140 60.953 62.100 -0.013 0.000 1.470 57 T CB 0.744 69.604 68.868 -0.013 0.000 0.881 57 T HN -0.534 7.697 8.240 -0.016 0.000 0.637 58 D N 1.016 121.406 120.400 -0.017 0.000 4.867 58 D HA -0.351 4.278 4.640 -0.018 0.000 0.238 58 D C -0.310 175.972 176.300 -0.029 0.000 1.114 58 D CA 1.449 55.437 54.000 -0.020 0.000 1.283 58 D CB -0.239 40.552 40.800 -0.015 0.000 0.739 58 D HN -0.008 8.353 8.370 -0.015 0.000 0.371 59 R N -2.005 118.471 120.500 -0.041 0.000 3.127 59 R HA -0.470 3.816 4.340 -0.090 0.000 0.247 59 R C -0.077 176.190 176.300 -0.055 0.000 0.896 59 R CA 1.059 57.117 56.100 -0.069 0.000 0.624 59 R CB -2.080 28.174 30.300 -0.077 0.000 1.154 59 R HN 0.324 8.572 8.270 -0.036 0.000 0.474 60 c N -0.972 117.601 118.600 -0.043 0.000 2.791 60 c HA 0.046 4.598 4.570 -0.030 0.000 0.270 60 c C -0.052 174.018 174.090 -0.034 0.000 1.257 60 c CA -1.175 55.135 56.329 -0.033 0.000 1.699 60 c CB -0.767 41.728 42.510 -0.025 0.000 1.904 60 c HN 0.262 8.468 8.230 -0.041 0.000 0.603 61 N N 1.070 119.746 118.700 -0.041 0.000 2.605 61 N HA 0.004 4.727 4.740 -0.030 0.000 0.258 61 N C -1.431 174.063 175.510 -0.027 0.000 1.156 61 N CA 0.093 53.123 53.050 -0.033 0.000 1.008 61 N CB -1.046 37.425 38.487 -0.028 0.000 1.354 61 N HN -0.111 8.174 8.380 -0.053 0.063 0.509 62 N N 0.000 118.686 118.700 -0.024 0.000 0.000 62 N HA 0.000 4.732 4.740 -0.013 0.000 0.000 62 N CA 0.000 53.040 53.050 -0.016 0.000 0.000 62 N CB 0.000 38.479 38.487 -0.014 0.000 0.000 62 N HN 0.000 8.317 8.380 -0.026 0.048 0.000