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 1cxw_1_A DATA FIRST_RESID 1 DATA SEQUENCE TALFTMGGNA EGQPcKFPFR FQGTSYDScT TEGRTDGYRW cGTTEDYDRD DATA SEQUENCE KKYGFcPETA 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 T HA 0.000 4.410 4.350 0.100 0.000 0.228 1 T C 0.000 174.727 174.700 0.045 0.000 1.109 1 T CA 0.000 62.154 62.100 0.090 0.000 1.349 1 T CB 0.000 68.950 68.868 0.136 0.000 0.612 2 A N 2.197 125.028 122.820 0.018 0.000 2.249 2 A HA 0.255 4.499 4.320 -0.126 0.000 0.281 2 A C -1.841 175.494 177.584 -0.415 0.000 1.127 2 A CA -0.538 51.369 52.037 -0.218 0.000 0.833 2 A CB 0.759 19.561 19.000 -0.329 0.000 1.140 2 A HN 0.035 8.271 8.150 0.144 0.000 0.502 3 L N -1.446 119.422 121.223 -0.591 0.000 2.329 3 L HA 0.197 4.412 4.340 -0.208 0.000 0.279 3 L C -1.241 175.168 176.870 -0.769 0.000 1.014 3 L CA -0.505 54.079 54.840 -0.427 0.000 0.814 3 L CB 0.411 42.388 42.059 -0.136 0.000 1.257 3 L HN -0.014 7.895 8.230 -0.536 0.000 0.424 4 F N 0.360 120.328 119.950 0.030 0.000 2.706 4 F HA 0.393 4.917 4.527 -0.004 0.000 0.328 4 F C 0.610 176.415 175.800 0.008 0.000 1.123 4 F CA -1.667 56.336 58.000 0.006 0.000 0.978 4 F CB 2.929 41.929 39.000 -0.001 0.000 1.404 4 F HN 0.308 8.648 8.300 0.066 0.000 0.497 5 T N -0.091 114.568 114.554 0.174 0.000 2.852 5 T HA -0.156 4.254 4.350 0.101 0.000 0.256 5 T C 0.808 175.553 174.700 0.075 0.000 1.038 5 T CA 1.620 63.775 62.100 0.092 0.000 1.141 5 T CB 0.672 69.549 68.868 0.014 0.000 0.869 5 T HN 0.208 8.547 8.240 0.166 0.000 0.439 6 M N 0.220 119.822 119.600 0.003 0.000 2.983 6 M HA -0.528 3.872 4.480 -0.134 0.000 0.168 6 M C -0.345 175.737 176.300 -0.363 0.000 1.270 6 M CA 1.352 56.581 55.300 -0.119 0.000 0.758 6 M CB -2.606 29.960 32.600 -0.056 0.000 1.227 6 M HN -0.050 8.264 8.290 0.040 0.000 0.722 7 G N -1.575 106.988 108.800 -0.396 0.000 2.436 7 G HA2 -0.234 3.440 3.960 -0.477 0.000 0.204 7 G HA3 -0.234 2.896 3.960 -1.384 0.000 0.204 7 G C 0.011 174.718 174.900 -0.320 0.000 1.026 7 G CA -0.621 44.069 45.100 -0.684 0.000 0.658 7 G HN 0.402 8.549 8.290 -0.238 0.000 0.499 8 G N 0.676 109.453 108.800 -0.038 0.000 2.720 8 G HA2 -0.180 3.798 3.960 0.031 0.000 0.237 8 G HA3 -0.180 3.878 3.960 0.056 -0.064 0.237 8 G C -0.514 174.260 174.900 -0.211 0.000 1.239 8 G CA -0.109 44.999 45.100 0.013 0.000 0.847 8 G HN -0.169 7.863 8.290 -0.098 0.199 0.593 9 N N -1.869 116.575 118.700 -0.427 0.000 2.171 9 N HA -0.010 4.618 4.740 -0.187 0.000 0.212 9 N C -0.088 175.312 175.510 -0.183 0.000 1.184 9 N CA -0.532 52.347 53.050 -0.284 0.000 0.888 9 N CB 0.990 39.285 38.487 -0.319 0.000 1.038 9 N HN 0.085 8.024 8.380 -0.734 0.000 0.517 10 A N 0.887 123.606 122.820 -0.169 0.000 3.029 10 A HA 0.077 4.354 4.320 -0.071 0.000 0.251 10 A C -0.786 176.765 177.584 -0.055 0.000 1.749 10 A CA -0.623 51.363 52.037 -0.085 0.000 1.386 10 A CB -1.769 17.194 19.000 -0.062 0.000 1.043 10 A HN -0.084 7.934 8.150 -0.220 0.000 0.638 11 E N 0.092 120.259 120.200 -0.055 0.000 2.257 11 E HA -0.446 3.879 4.350 -0.042 0.000 0.224 11 E C -0.013 176.572 176.600 -0.025 0.000 1.286 11 E CA 0.545 56.922 56.400 -0.037 0.000 0.716 11 E CB -2.558 27.125 29.700 -0.028 0.000 1.159 11 E HN -0.056 8.177 8.360 -0.069 0.085 0.367 12 G N -4.013 104.772 108.800 -0.024 0.000 2.205 12 G HA2 -0.531 3.432 3.960 0.004 0.000 0.261 12 G HA3 -0.531 3.430 3.960 0.001 0.000 0.261 12 G C -0.041 174.869 174.900 0.017 0.000 0.980 12 G CA -0.039 45.061 45.100 -0.000 0.000 0.632 12 G HN 0.226 8.463 8.290 -0.039 0.030 0.533 13 Q N 1.711 121.508 119.800 -0.004 0.000 2.337 13 Q HA 0.286 4.627 4.340 0.002 0.000 0.270 13 Q C -1.909 174.078 176.000 -0.022 0.000 1.002 13 Q CA -1.257 54.540 55.803 -0.010 0.000 0.888 13 Q CB -0.014 28.710 28.738 -0.023 0.000 1.222 13 Q HN 0.006 8.081 8.270 -0.017 0.185 0.400 14 P HA -0.005 4.365 4.420 -0.085 0.000 0.274 14 P C -0.289 176.913 177.300 -0.163 0.000 1.237 14 P CA -0.412 62.628 63.100 -0.101 0.000 0.793 14 P CB 0.833 32.452 31.700 -0.134 0.000 0.977 15 c N 0.120 118.574 118.600 -0.243 0.000 2.608 15 c HA -0.251 4.068 4.570 -0.418 0.000 0.407 15 c C 0.580 174.342 174.090 -0.546 0.000 1.322 15 c CA 1.891 57.939 56.329 -0.468 0.000 1.778 15 c CB -0.857 41.238 42.510 -0.691 0.000 2.654 15 c HN 0.372 8.479 8.230 -0.206 0.000 0.622 16 K N 4.290 124.333 120.400 -0.595 0.000 2.274 16 K HA 0.279 4.461 4.320 -0.231 0.000 0.262 16 K C -2.181 174.207 176.600 -0.353 0.000 0.961 16 K CA -1.113 54.973 56.287 -0.335 0.000 0.833 16 K CB 2.189 34.628 32.500 -0.101 0.000 1.102 16 K HN 0.560 8.433 8.250 -0.628 0.000 0.436 17 F N 2.518 122.563 119.950 0.158 0.000 2.551 17 F HA 0.418 5.217 4.527 0.341 -0.068 0.316 17 F C -1.770 174.108 175.800 0.131 0.000 1.089 17 F CA -3.878 54.242 58.000 0.199 0.000 0.915 17 F CB 1.644 40.722 39.000 0.131 0.000 1.186 17 F HN -0.050 8.305 8.300 0.092 0.000 0.456 18 P HA 0.345 5.217 4.420 0.417 -0.201 0.276 18 P C -1.871 175.616 177.300 0.311 0.000 1.230 18 P CA -0.306 62.970 63.100 0.295 0.000 0.776 18 P CB 0.524 32.301 31.700 0.128 0.000 0.888 19 F N -0.119 119.965 119.950 0.223 0.000 2.450 19 F HA 0.521 5.372 4.527 0.167 -0.223 0.332 19 F C -1.786 174.195 175.800 0.302 0.000 1.093 19 F CA -3.271 54.847 58.000 0.196 0.000 1.003 19 F CB 2.461 41.529 39.000 0.114 0.000 1.151 19 F HN 0.651 9.113 8.300 0.270 0.000 0.474 20 R N 2.823 123.540 120.500 0.361 0.000 2.312 20 R HA 0.697 5.347 4.340 0.223 -0.176 0.311 20 R C -1.981 174.656 176.300 0.561 0.000 1.004 20 R CA -1.673 54.618 56.100 0.320 0.000 0.902 20 R CB 2.180 32.619 30.300 0.231 0.000 1.073 20 R HN 0.547 8.959 8.270 0.417 0.108 0.457 21 F N 5.471 125.643 119.950 0.369 0.000 2.628 21 F HA 0.337 5.403 4.527 0.458 -0.265 0.309 21 F C -2.038 173.988 175.800 0.375 0.000 1.108 21 F CA -1.317 56.935 58.000 0.421 0.000 0.971 21 F CB 4.108 43.299 39.000 0.318 0.000 1.279 21 F HN 0.858 9.479 8.300 0.536 0.000 0.441 22 Q N 3.822 123.406 119.800 -0.360 0.000 2.457 22 Q HA -0.475 3.702 4.340 -0.271 0.000 0.283 22 Q C 0.627 176.567 176.000 -0.100 0.000 1.234 22 Q CA 1.302 56.886 55.803 -0.366 0.000 0.877 22 Q CB -2.073 26.318 28.738 -0.578 0.000 1.250 22 Q HN 0.985 9.618 8.270 -0.101 -0.424 0.481 23 G N -3.347 105.459 108.800 0.010 0.000 2.175 23 G HA2 -0.467 3.519 3.960 0.044 0.000 0.265 23 G HA3 -0.467 3.486 3.960 -0.011 0.000 0.265 23 G C -0.709 174.181 174.900 -0.016 0.000 0.979 23 G CA 0.725 45.832 45.100 0.012 0.000 0.663 23 G HN 0.302 8.945 8.290 0.075 -0.308 0.533 24 T N 1.568 116.110 114.554 -0.020 0.000 2.856 24 T HA 0.188 4.443 4.350 -0.158 0.000 0.283 24 T C -2.016 172.569 174.700 -0.191 0.000 1.008 24 T CA -1.089 60.917 62.100 -0.158 0.000 0.997 24 T CB 2.381 71.096 68.868 -0.255 0.000 0.992 24 T HN 0.012 8.087 8.240 0.051 0.196 0.454 25 S N 4.030 119.555 115.700 -0.291 0.000 2.508 25 S HA 0.412 4.973 4.470 -0.091 -0.145 0.284 25 S C -0.862 173.434 174.600 -0.507 0.000 1.192 25 S CA 0.136 58.192 58.200 -0.239 0.000 1.070 25 S CB 0.810 63.939 63.200 -0.118 0.000 1.004 25 S HN 0.261 8.400 8.310 -0.285 0.000 0.493 26 Y N 4.055 124.084 120.300 -0.451 0.000 2.376 26 Y HA 0.079 4.436 4.550 -0.322 0.000 0.340 26 Y C -1.416 174.320 175.900 -0.274 0.000 0.965 26 Y CA 0.077 57.857 58.100 -0.533 0.000 1.078 26 Y CB 3.202 40.929 38.460 -1.222 0.000 1.193 26 Y HN 0.875 8.885 8.280 -0.269 0.109 0.452 27 D N 1.861 122.269 120.400 0.013 0.000 2.623 27 D HA 0.094 4.900 4.640 0.277 0.000 0.252 27 D C -1.899 174.248 176.300 -0.255 0.000 1.294 27 D CA -0.494 53.517 54.000 0.019 0.000 0.824 27 D CB 0.277 41.041 40.800 -0.061 0.000 1.070 27 D HN 0.440 8.778 8.370 -0.055 0.000 0.487 28 S N -3.733 111.976 115.700 0.016 0.000 2.615 28 S HA 0.023 4.229 4.470 -0.440 0.000 0.268 28 S C -1.034 173.724 174.600 0.263 0.000 1.146 28 S CA -1.249 56.910 58.200 -0.068 0.000 0.818 28 S CB 2.126 65.267 63.200 -0.098 0.000 1.111 28 S HN -0.750 7.653 8.310 0.262 0.064 0.465 29 c N 1.143 119.838 118.600 0.159 0.000 2.596 29 c HA -0.096 4.627 4.570 0.072 -0.110 0.414 29 c C 0.491 174.538 174.090 -0.071 0.000 1.396 29 c CA 1.297 57.666 56.329 0.065 0.000 1.698 29 c CB -1.833 40.708 42.510 0.052 0.000 2.572 29 c HN 0.674 8.947 8.230 0.071 0.000 0.604 30 T N 3.200 117.554 114.554 -0.333 0.000 2.930 30 T HA 0.370 4.622 4.350 -0.164 0.000 0.290 30 T C -0.540 173.914 174.700 -0.409 0.000 1.052 30 T CA -1.332 60.532 62.100 -0.394 0.000 1.017 30 T CB 2.902 71.402 68.868 -0.614 0.000 1.137 30 T HN 0.715 8.620 8.240 -0.557 0.000 0.511 31 T N 4.521 118.981 114.554 -0.157 0.000 3.040 31 T HA 0.241 4.613 4.350 0.036 0.000 0.266 31 T C -0.517 174.256 174.700 0.122 0.000 1.005 31 T CA -0.760 61.341 62.100 0.001 0.000 0.906 31 T CB 0.525 69.402 68.868 0.016 0.000 1.082 31 T HN 0.352 8.529 8.240 -0.104 0.000 0.531 32 E N 3.626 123.913 120.200 0.145 0.000 2.415 32 E HA -0.275 4.197 4.350 0.203 0.000 0.260 32 E C 0.821 177.641 176.600 0.367 0.000 1.016 32 E CA 1.717 58.288 56.400 0.284 0.000 0.924 32 E CB -0.238 29.718 29.700 0.428 0.000 0.961 32 E HN -0.622 7.738 8.360 -0.000 0.000 0.459 33 G N 3.976 112.900 108.800 0.207 0.000 2.195 33 G HA2 -0.399 3.618 3.960 0.094 0.000 0.246 33 G HA3 -0.399 3.603 3.960 0.070 0.000 0.246 33 G C -0.753 174.149 174.900 0.004 0.000 0.984 33 G CA 0.033 45.191 45.100 0.097 0.000 0.633 33 G HN 0.514 8.905 8.290 0.169 0.000 0.525 34 R N 1.378 121.905 120.500 0.045 0.000 2.393 34 R HA 0.239 4.562 4.340 -0.028 0.000 0.315 34 R C -0.890 175.414 176.300 0.007 0.000 0.952 34 R CA -0.731 55.372 56.100 0.005 0.000 0.842 34 R CB 0.839 31.155 30.300 0.027 0.000 1.163 34 R HN -0.117 8.052 8.270 0.115 0.170 0.450 35 T N 4.061 118.612 114.554 -0.006 0.000 3.215 35 T HA 0.175 4.513 4.350 -0.019 0.000 0.271 35 T C -0.314 174.359 174.700 -0.045 0.000 1.012 35 T CA 1.330 63.419 62.100 -0.017 0.000 0.899 35 T CB 0.131 68.999 68.868 -0.001 0.000 1.089 35 T HN 0.514 8.753 8.240 -0.002 0.000 0.552 36 D N -0.867 119.489 120.400 -0.073 0.000 2.398 36 D HA 0.059 4.645 4.640 -0.090 0.000 0.210 36 D C 0.634 176.630 176.300 -0.506 0.000 1.094 36 D CA -1.463 52.454 54.000 -0.138 0.000 0.839 36 D CB -0.826 40.007 40.800 0.055 0.000 0.963 36 D HN -0.332 7.931 8.370 -0.048 0.078 0.506 37 G N -1.185 107.370 108.800 -0.407 0.000 2.254 37 G HA2 -0.389 3.426 3.960 -0.241 0.000 0.225 37 G HA3 -0.389 3.194 3.960 -0.629 0.000 0.225 37 G C -0.639 174.007 174.900 -0.424 0.000 1.003 37 G CA 0.087 44.903 45.100 -0.474 0.000 0.622 37 G HN -0.249 7.859 8.290 -0.214 0.053 0.507 38 Y N 0.200 120.570 120.300 0.118 0.000 2.307 38 Y HA -0.008 4.769 4.550 0.167 -0.127 0.324 38 Y C -0.670 175.274 175.900 0.074 0.000 1.238 38 Y CA -1.140 57.052 58.100 0.153 0.000 1.280 38 Y CB 0.674 39.325 38.460 0.319 0.000 1.248 38 Y HN -0.515 7.671 8.280 -0.543 -0.232 0.508 39 R N -0.204 120.434 120.500 0.229 0.000 2.562 39 R HA 0.646 5.142 4.340 0.047 -0.128 0.298 39 R C -1.469 174.855 176.300 0.040 0.000 0.961 39 R CA -1.141 55.006 56.100 0.079 0.000 0.881 39 R CB 3.332 33.663 30.300 0.051 0.000 1.159 39 R HN 0.435 9.269 8.270 0.360 -0.348 0.450 40 W N -0.057 121.091 121.300 -0.254 0.000 2.850 40 W HA 0.789 5.376 4.660 -0.270 -0.090 0.349 40 W C -2.812 173.504 176.519 -0.338 0.000 1.133 40 W CA -3.024 54.104 57.345 -0.361 0.000 1.117 40 W CB 2.882 31.959 29.460 -0.638 0.000 1.442 40 W HN 0.947 8.918 8.180 -0.348 0.000 0.575 41 c N -5.002 113.438 118.600 -0.266 0.000 2.802 41 c HA 0.575 4.358 4.570 -1.312 0.000 0.307 41 c C -0.586 172.955 174.090 -0.915 0.000 1.222 41 c CA -2.726 53.085 56.329 -0.863 0.000 1.580 41 c CB 3.473 45.644 42.510 -0.565 0.000 2.119 41 c HN 0.580 8.826 8.230 0.026 0.000 0.479 42 G N -0.174 107.338 108.800 -2.146 0.000 2.572 42 G HA2 0.278 4.074 3.960 -0.273 0.000 0.261 42 G HA3 0.278 3.778 3.960 -0.766 0.000 0.261 42 G C -0.757 173.863 174.900 -0.466 0.000 1.197 42 G CA 0.100 44.679 45.100 -0.869 0.000 0.870 42 G HN 0.540 5.804 8.290 -5.044 0.000 0.548 43 T N -3.894 110.607 114.554 -0.088 0.000 3.252 43 T HA 0.240 4.571 4.350 -0.176 -0.086 0.286 43 T C -0.868 173.837 174.700 0.008 0.000 1.013 43 T CA -0.965 61.087 62.100 -0.080 0.000 0.914 43 T CB 0.386 69.224 68.868 -0.051 0.000 1.131 43 T HN -0.108 8.190 8.240 0.097 0.000 0.529 44 T N -2.453 112.152 114.554 0.084 0.000 2.754 44 T HA 0.176 4.570 4.350 0.073 0.000 0.296 44 T C -0.497 174.308 174.700 0.174 0.000 1.205 44 T CA -2.783 59.384 62.100 0.112 0.000 1.009 44 T CB 2.682 71.621 68.868 0.119 0.000 1.368 44 T HN -1.041 7.217 8.240 0.122 0.056 0.509 45 E N 1.561 121.852 120.200 0.151 0.000 2.051 45 E HA -0.286 4.170 4.350 0.177 0.000 0.192 45 E C -0.654 176.082 176.600 0.226 0.000 0.991 45 E CA 2.702 59.203 56.400 0.168 0.000 0.799 45 E CB 0.505 30.275 29.700 0.117 0.000 0.748 45 E HN 0.467 8.897 8.360 0.116 0.000 0.449 46 D N -4.719 115.810 120.400 0.215 0.000 2.505 46 D HA 0.224 5.167 4.640 0.318 -0.113 0.250 46 D C -0.185 176.292 176.300 0.295 0.000 1.164 46 D CA -1.715 52.439 54.000 0.255 0.000 0.870 46 D CB 0.707 41.611 40.800 0.173 0.000 1.160 46 D HN -0.563 7.910 8.370 0.172 0.000 0.549 47 Y N 8.961 129.444 120.300 0.306 0.000 2.314 47 Y HA -0.231 4.435 4.550 0.192 0.000 0.293 47 Y C 0.788 176.838 175.900 0.250 0.000 1.129 47 Y CA 2.993 61.263 58.100 0.284 0.000 1.201 47 Y CB 1.182 39.897 38.460 0.425 0.000 0.999 47 Y HN 0.959 9.506 8.280 0.621 0.105 0.541 48 D N -0.730 119.874 120.400 0.340 0.000 2.123 48 D HA -0.328 4.439 4.640 0.213 0.000 0.196 48 D C 2.255 178.570 176.300 0.025 0.000 0.992 48 D CA 4.140 58.259 54.000 0.198 0.000 0.833 48 D CB -0.645 40.292 40.800 0.230 0.000 0.954 48 D HN -0.241 8.599 8.370 0.466 -0.190 0.455 49 R N -0.332 120.195 120.500 0.045 0.000 2.055 49 R HA -0.226 4.117 4.340 0.005 0.000 0.228 49 R C 2.050 178.320 176.300 -0.050 0.000 1.143 49 R CA 3.031 59.136 56.100 0.008 0.000 0.945 49 R CB -0.091 30.233 30.300 0.039 0.000 0.841 49 R HN -0.746 7.955 8.270 0.108 -0.366 0.429 50 D N -0.303 120.064 120.400 -0.055 0.000 2.123 50 D HA -0.129 4.483 4.640 -0.048 0.000 0.200 50 D C 0.431 176.623 176.300 -0.179 0.000 0.976 50 D CA 2.112 56.066 54.000 -0.076 0.000 0.831 50 D CB 0.449 41.245 40.800 -0.007 0.000 0.974 50 D HN -0.593 7.777 8.370 -0.001 0.000 0.469 51 K N -6.906 113.229 120.400 -0.442 0.000 3.192 51 K HA -0.440 2.954 4.320 -1.633 -0.054 0.278 51 K C -1.977 174.507 176.600 -0.193 0.000 1.164 51 K CA 1.114 57.008 56.287 -0.655 0.000 0.816 51 K CB -2.528 29.752 32.500 -0.367 0.000 1.256 51 K HN 0.087 7.889 8.250 -0.550 0.117 0.497 52 K N -3.405 117.000 120.400 0.009 0.000 2.292 52 K HA 0.412 4.932 4.320 0.126 -0.125 0.257 52 K C -0.483 176.311 176.600 0.323 0.000 0.940 52 K CA -1.679 54.689 56.287 0.134 0.000 0.811 52 K CB 1.403 33.918 32.500 0.026 0.000 1.120 52 K HN -0.654 7.587 8.250 -0.015 0.000 0.428 53 Y N 0.996 121.349 120.300 0.089 0.000 2.669 53 Y HA 0.918 5.519 4.550 -0.029 -0.069 0.335 53 Y C -2.196 173.701 175.900 -0.004 0.000 1.116 53 Y CA -2.826 55.271 58.100 -0.005 0.000 1.081 53 Y CB 3.713 42.072 38.460 -0.169 0.000 1.297 53 Y HN 0.998 9.643 8.280 -0.068 -0.406 0.484 54 G N -3.383 105.497 108.800 0.133 0.000 2.730 54 G HA2 0.576 4.576 3.960 0.067 0.000 0.289 54 G HA3 0.576 4.569 3.960 0.054 0.000 0.289 54 G C -2.833 172.264 174.900 0.329 0.000 1.341 54 G CA -1.835 43.344 45.100 0.133 0.000 0.932 54 G HN 0.444 8.869 8.290 0.225 0.000 0.481 55 F N -1.086 118.930 119.950 0.110 0.000 2.403 55 F HA 0.565 5.344 4.527 0.262 -0.095 0.326 55 F C -0.933 174.934 175.800 0.110 0.000 1.081 55 F CA -0.788 57.309 58.000 0.162 0.000 1.041 55 F CB 2.936 42.004 39.000 0.113 0.000 1.234 55 F HN -0.238 8.250 8.300 0.497 0.111 0.503 56 c N 0.845 119.618 118.600 0.288 0.000 2.771 56 c HA 0.398 5.076 4.570 0.180 0.000 0.333 56 c C -2.376 171.841 174.090 0.211 0.000 1.267 56 c CA -2.785 53.660 56.329 0.194 0.000 1.721 56 c CB 3.481 46.063 42.510 0.122 0.000 2.222 56 c HN 0.548 8.974 8.230 0.327 0.000 0.485 57 P HA 0.000 4.521 4.420 0.168 0.000 0.276 57 P C -1.190 176.192 177.300 0.137 0.000 1.253 57 P CA -0.122 63.068 63.100 0.150 0.000 0.766 57 P CB 0.644 32.414 31.700 0.116 0.000 0.845 58 E N 4.838 125.136 120.200 0.164 0.000 2.409 58 E HA -0.072 4.352 4.350 0.124 0.000 0.257 58 E C 0.076 176.732 176.600 0.093 0.000 1.150 58 E CA 0.610 57.093 56.400 0.139 0.000 0.942 58 E CB 0.257 30.064 29.700 0.178 0.000 0.979 58 E HN 0.207 8.683 8.360 0.194 0.000 0.447 59 T N -3.122 111.472 114.554 0.067 0.000 4.221 59 T HA -0.465 3.907 4.350 0.037 0.000 0.343 59 T C -1.275 173.449 174.700 0.040 0.000 0.755 59 T CA 1.259 63.387 62.100 0.047 0.000 1.949 59 T CB -1.397 67.500 68.868 0.048 0.000 1.874 59 T HN 0.571 8.849 8.240 0.063 0.000 0.890 60 A N 0.000 122.843 122.820 0.038 0.000 2.254 60 A HA 0.000 4.330 4.320 0.016 0.000 0.244 60 A CA 0.000 52.053 52.037 0.026 0.000 0.836 60 A CB 0.000 19.021 19.000 0.035 0.000 0.831 60 A HN 0.000 8.175 8.150 0.041 0.000 0.486