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 2hg7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MILYDAIMYK YPNAVSRKDF ELRNDGNGSY IEKWNLRAPL PTQAELETWW DATA SEQUENCE EELQKNPPYE 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 M HA 0.000 3.963 4.480 -0.861 0.000 0.227 1 M C 0.000 176.040 176.300 -0.434 0.000 1.140 1 M CA 0.000 54.791 55.300 -0.848 0.000 0.988 1 M CB 0.000 31.615 32.600 -1.642 0.000 1.302 2 I N -0.535 119.825 120.570 -0.350 0.000 2.406 2 I HA 0.227 4.434 4.170 0.062 0.000 0.290 2 I C 0.048 176.276 176.117 0.185 0.000 0.999 2 I CA -0.742 60.600 61.300 0.070 0.000 1.124 2 I CB 2.230 40.389 38.000 0.265 0.000 1.289 2 I HN 0.005 7.769 8.210 -0.742 0.000 0.441 3 L N 6.336 127.685 121.223 0.209 0.000 2.093 3 L HA -0.202 4.278 4.340 0.232 0.000 0.208 3 L C 1.599 178.662 176.870 0.321 0.000 1.085 3 L CA 2.156 57.148 54.840 0.254 0.000 0.755 3 L CB -0.839 41.369 42.059 0.247 0.000 0.904 3 L HN 0.308 8.655 8.230 0.196 0.000 0.435 4 Y N -0.282 120.156 120.300 0.229 0.000 2.114 4 Y HA -0.627 4.087 4.550 0.274 0.000 0.282 4 Y C 1.410 177.456 175.900 0.243 0.000 1.165 4 Y CA 4.158 62.409 58.100 0.252 0.000 1.148 4 Y CB -0.655 37.949 38.460 0.241 0.000 0.972 4 Y HN -0.583 7.963 8.280 0.443 0.000 0.504 5 D N -1.856 118.677 120.400 0.222 0.000 2.097 5 D HA -0.431 4.172 4.640 -0.062 0.000 0.195 5 D C 1.604 177.993 176.300 0.148 0.000 0.989 5 D CA 3.897 57.979 54.000 0.135 0.000 0.827 5 D CB -0.533 40.468 40.800 0.335 0.000 0.966 5 D HN -0.103 8.509 8.370 0.404 0.000 0.456 6 A N -0.164 122.836 122.820 0.301 0.000 1.902 6 A HA -0.351 4.173 4.320 0.340 0.000 0.217 6 A C 1.972 179.626 177.584 0.118 0.000 1.181 6 A CA 3.112 55.360 52.037 0.353 0.000 0.623 6 A CB -0.453 18.889 19.000 0.570 0.000 0.818 6 A HN -0.855 7.524 8.150 0.382 0.000 0.443 7 I N -1.653 118.966 120.570 0.082 0.000 2.226 7 I HA -0.559 3.556 4.170 -0.091 0.000 0.245 7 I C 2.109 178.157 176.117 -0.115 0.000 1.100 7 I CA 4.138 65.408 61.300 -0.050 0.000 1.374 7 I CB -0.242 37.670 38.000 -0.147 0.000 1.057 7 I HN 0.308 8.614 8.210 0.159 0.000 0.413 8 M N -2.213 117.306 119.600 -0.134 0.000 2.374 8 M HA -0.246 4.180 4.480 -0.090 0.000 0.264 8 M C 2.426 178.650 176.300 -0.127 0.000 1.067 8 M CA 1.169 56.380 55.300 -0.149 0.000 1.103 8 M CB -1.567 30.862 32.600 -0.285 0.000 1.402 8 M HN -0.071 8.053 8.290 -0.151 0.076 0.444 9 Y N 0.125 120.272 120.300 -0.255 0.000 2.220 9 Y HA -0.357 4.073 4.550 -0.200 0.000 0.291 9 Y C 1.079 176.717 175.900 -0.437 0.000 1.129 9 Y CA 3.542 61.474 58.100 -0.279 0.000 1.161 9 Y CB 0.331 38.659 38.460 -0.220 0.000 0.997 9 Y HN -0.531 7.585 8.280 -0.016 0.154 0.522 10 K N -1.313 118.656 120.400 -0.718 0.000 2.202 10 K HA -0.067 3.688 4.320 -0.941 0.000 0.201 10 K C 0.392 176.444 176.600 -0.913 0.000 1.051 10 K CA 0.747 56.384 56.287 -1.083 0.000 0.977 10 K CB 1.587 32.962 32.500 -1.876 0.000 0.792 10 K HN -0.666 7.202 8.250 -0.636 0.000 0.469 11 Y N -1.412 118.692 120.300 -0.326 0.000 2.863 11 Y HA 0.391 4.843 4.550 -0.163 0.000 0.348 11 Y C -1.793 174.035 175.900 -0.119 0.000 1.028 11 Y CA -3.097 54.893 58.100 -0.183 0.000 1.213 11 Y CB -0.550 37.829 38.460 -0.134 0.000 1.120 11 Y HN 0.088 8.012 8.280 -0.413 0.108 0.598 12 P HA 0.011 4.418 4.420 -0.021 0.000 0.225 12 P C -0.480 176.840 177.300 0.033 0.000 1.156 12 P CA 0.930 64.020 63.100 -0.016 0.000 0.787 12 P CB 0.366 32.028 31.700 -0.064 0.000 0.802 13 N N -3.174 115.558 118.700 0.053 0.000 2.270 13 N HA 0.012 4.771 4.740 0.032 0.000 0.198 13 N C -1.149 174.399 175.510 0.063 0.000 1.117 13 N CA -0.128 52.949 53.050 0.045 0.000 0.845 13 N CB 0.233 38.738 38.487 0.030 0.000 0.980 13 N HN 0.198 8.576 8.380 0.066 0.042 0.486 14 A N 0.225 123.118 122.820 0.122 0.000 2.301 14 A HA 0.091 4.459 4.320 0.080 0.000 0.312 14 A C -1.100 176.607 177.584 0.205 0.000 1.182 14 A CA -0.775 51.366 52.037 0.173 0.000 0.826 14 A CB 1.648 20.804 19.000 0.260 0.000 1.134 14 A HN -0.829 7.228 8.150 0.146 0.180 0.501 15 V N 3.529 123.474 119.914 0.052 0.000 2.398 15 V HA 0.230 4.351 4.120 0.002 0.000 0.286 15 V C -0.348 175.449 176.094 -0.495 0.000 1.026 15 V CA -1.083 61.160 62.300 -0.094 0.000 0.868 15 V CB 2.254 34.017 31.823 -0.100 0.000 0.982 15 V HN 0.644 9.234 8.190 0.010 -0.394 0.443 16 S N 7.975 123.390 115.700 -0.475 0.000 2.585 16 S HA 0.091 3.328 4.470 -2.055 0.000 0.273 16 S C 0.396 174.710 174.600 -0.475 0.000 1.339 16 S CA 0.259 57.974 58.200 -0.809 0.000 1.028 16 S CB 0.786 63.923 63.200 -0.105 0.000 0.906 16 S HN 0.239 8.488 8.310 -0.101 0.000 0.528 17 R N -3.701 116.535 120.500 -0.441 0.000 3.951 17 R HA -0.454 3.771 4.340 -0.192 0.000 0.352 17 R C -1.055 175.112 176.300 -0.221 0.000 1.178 17 R CA 1.581 57.536 56.100 -0.242 0.000 0.949 17 R CB -2.053 28.148 30.300 -0.165 0.000 1.452 17 R HN 0.453 8.400 8.270 -0.538 0.000 0.540 18 K N -1.830 118.386 120.400 -0.306 0.000 2.834 18 K HA 0.169 4.396 4.320 -0.155 0.000 0.226 18 K C -0.157 176.315 176.600 -0.213 0.000 1.764 18 K CA 0.816 56.973 56.287 -0.218 0.000 1.093 18 K CB 1.363 33.747 32.500 -0.193 0.000 2.090 18 K HN -0.474 7.440 8.250 -0.484 0.046 0.450 19 D N -1.385 118.852 120.400 -0.271 0.000 2.249 19 D HA 0.007 4.548 4.640 -0.165 0.000 0.205 19 D C -1.099 175.130 176.300 -0.119 0.000 0.962 19 D CA 2.680 56.570 54.000 -0.183 0.000 0.860 19 D CB 2.097 42.829 40.800 -0.113 0.000 0.955 19 D HN -0.169 7.983 8.370 -0.363 0.000 0.505 20 F N -6.662 113.212 119.950 -0.126 0.000 2.569 20 F HA 0.742 5.374 4.527 -0.042 -0.130 0.312 20 F C -2.735 173.090 175.800 0.042 0.000 1.109 20 F CA -2.919 55.063 58.000 -0.030 0.000 0.919 20 F CB 2.583 41.613 39.000 0.050 0.000 1.211 20 F HN -0.846 7.032 8.300 -0.704 0.000 0.446 21 E N 1.750 122.053 120.200 0.172 0.000 2.174 21 E HA 0.406 4.739 4.350 -0.030 0.000 0.282 21 E C -1.868 174.816 176.600 0.141 0.000 0.992 21 E CA -1.992 54.451 56.400 0.072 0.000 0.803 21 E CB 1.865 31.588 29.700 0.038 0.000 1.090 21 E HN 0.328 8.720 8.360 0.245 0.115 0.396 22 L N 5.230 126.501 121.223 0.081 0.000 2.344 22 L HA 0.770 5.341 4.340 0.080 -0.183 0.272 22 L C 0.193 177.000 176.870 -0.105 0.000 1.035 22 L CA -1.237 53.632 54.840 0.047 0.000 0.807 22 L CB 1.679 43.800 42.059 0.103 0.000 1.237 22 L HN 0.368 8.608 8.230 0.016 0.000 0.442 23 R N 0.744 121.080 120.500 -0.273 0.000 2.686 23 R HA 0.307 4.532 4.340 -0.191 0.000 0.286 23 R C -2.243 173.884 176.300 -0.287 0.000 0.969 23 R CA -1.588 54.309 56.100 -0.339 0.000 0.898 23 R CB 4.318 34.298 30.300 -0.533 0.000 1.183 23 R HN 0.677 8.740 8.270 -0.346 0.000 0.456 24 N N 4.447 123.074 118.700 -0.122 0.000 2.437 24 N HA -0.004 4.737 4.740 0.001 0.000 0.243 24 N C -0.671 174.870 175.510 0.052 0.000 1.041 24 N CA 0.073 53.111 53.050 -0.020 0.000 0.940 24 N CB 0.590 39.070 38.487 -0.012 0.000 1.133 24 N HN 0.427 8.744 8.380 -0.105 0.000 0.506 25 D N 7.209 127.702 120.400 0.154 0.000 2.162 25 D HA -0.074 4.695 4.640 0.215 0.000 0.203 25 D C 0.711 177.071 176.300 0.101 0.000 0.967 25 D CA 0.950 55.071 54.000 0.201 0.000 0.840 25 D CB 1.409 42.373 40.800 0.273 0.000 0.972 25 D HN 0.487 8.962 8.370 0.175 0.000 0.482 26 G N -0.955 107.892 108.800 0.079 0.000 2.612 26 G HA2 -0.331 3.655 3.960 0.043 0.000 0.200 26 G HA3 -0.331 3.656 3.960 0.044 0.000 0.200 26 G C 0.273 175.199 174.900 0.044 0.000 1.053 26 G CA -0.218 44.913 45.100 0.050 0.000 0.707 26 G HN -0.425 7.919 8.290 0.090 0.000 0.497 27 N N 2.660 121.385 118.700 0.042 0.000 2.412 27 N HA 0.076 4.829 4.740 0.021 0.000 0.184 27 N C -0.607 174.920 175.510 0.028 0.000 1.101 27 N CA 0.479 53.543 53.050 0.023 0.000 0.881 27 N CB 1.056 39.542 38.487 -0.001 0.000 0.969 27 N HN 0.070 8.775 8.380 0.051 -0.295 0.459 28 G N -3.670 105.169 108.800 0.064 0.000 2.315 28 G HA2 -0.102 3.905 3.960 0.079 0.000 0.294 28 G HA3 -0.102 4.044 3.960 0.060 -0.149 0.294 28 G C -2.812 172.173 174.900 0.140 0.000 1.300 28 G CA -0.239 44.912 45.100 0.084 0.000 0.843 28 G HN -0.763 7.598 8.290 0.080 -0.024 0.527 29 S N -0.534 115.259 115.700 0.154 0.000 2.502 29 S HA 1.114 5.843 4.470 0.112 -0.192 0.304 29 S C -0.715 174.017 174.600 0.221 0.000 1.097 29 S CA -0.941 57.343 58.200 0.141 0.000 1.045 29 S CB 2.461 65.709 63.200 0.080 0.000 1.019 29 S HN 0.016 8.415 8.310 0.148 0.000 0.481 30 Y N 2.437 122.794 120.300 0.095 0.000 2.753 30 Y HA 0.496 5.116 4.550 0.117 0.000 0.324 30 Y C -2.058 173.928 175.900 0.144 0.000 1.147 30 Y CA -2.343 55.818 58.100 0.102 0.000 1.173 30 Y CB 1.581 40.070 38.460 0.048 0.000 1.361 30 Y HN 0.608 8.780 8.280 -0.179 0.000 0.545 31 I N -0.011 120.732 120.570 0.289 0.000 2.396 31 I HA 0.050 4.494 4.170 0.253 -0.122 0.289 31 I C -0.399 175.826 176.117 0.181 0.000 1.056 31 I CA 0.856 62.301 61.300 0.242 0.000 1.365 31 I CB 0.359 38.516 38.000 0.261 0.000 1.407 31 I HN 0.320 8.773 8.210 0.406 0.000 0.509 32 E N 8.970 129.225 120.200 0.092 0.000 2.094 32 E HA 0.062 4.468 4.350 0.093 0.000 0.193 32 E C -0.847 175.842 176.600 0.149 0.000 0.950 32 E CA 0.640 57.081 56.400 0.069 0.000 0.842 32 E CB 1.608 31.290 29.700 -0.031 0.000 0.816 32 E HN 0.741 9.058 8.360 0.107 0.107 0.465 33 K N -0.526 119.981 120.400 0.179 0.000 2.221 33 K HA 0.165 4.599 4.320 0.191 0.000 0.258 33 K C -1.854 174.951 176.600 0.341 0.000 0.944 33 K CA -0.813 55.596 56.287 0.202 0.000 0.823 33 K CB 1.662 34.230 32.500 0.115 0.000 1.113 33 K HN -0.518 7.833 8.250 0.169 0.000 0.431 34 W N 6.854 128.205 121.300 0.085 0.000 2.499 34 W HA 0.316 5.059 4.660 0.138 0.000 0.320 34 W C -1.866 174.692 176.519 0.064 0.000 1.010 34 W CA -0.737 56.663 57.345 0.093 0.000 1.267 34 W CB 1.113 30.618 29.460 0.074 0.000 1.316 34 W HN 0.509 8.892 8.180 0.339 0.000 0.431 35 N N 5.604 124.131 118.700 -0.288 0.000 2.200 35 N HA 0.102 4.772 4.740 -0.117 0.000 0.224 35 N C -1.000 174.268 175.510 -0.402 0.000 1.179 35 N CA -0.246 52.660 53.050 -0.240 0.000 0.877 35 N CB 0.955 39.358 38.487 -0.139 0.000 1.072 35 N HN 0.006 8.164 8.380 -0.369 0.000 0.519 36 L N -0.339 120.367 121.223 -0.861 0.000 2.350 36 L HA 0.057 4.127 4.340 -0.450 0.000 0.275 36 L C 0.417 177.084 176.870 -0.337 0.000 1.099 36 L CA -0.278 54.135 54.840 -0.712 0.000 0.808 36 L CB 0.739 42.116 42.059 -1.136 0.000 1.149 36 L HN -0.400 6.874 8.230 -1.486 0.064 0.442 37 R N 3.745 124.151 120.500 -0.157 0.000 4.556 37 R HA -0.045 4.316 4.340 0.035 0.000 0.197 37 R C -1.368 174.974 176.300 0.070 0.000 1.791 37 R CA 0.133 56.228 56.100 -0.009 0.000 1.526 37 R CB -1.630 28.664 30.300 -0.010 0.000 1.410 37 R HN 0.617 8.778 8.270 -0.182 0.000 0.826 38 A N 1.803 124.746 122.820 0.205 0.000 2.520 38 A HA 0.429 4.882 4.320 0.222 0.000 0.298 38 A C -2.912 174.930 177.584 0.430 0.000 1.051 38 A CA -2.676 49.546 52.037 0.308 0.000 0.690 38 A CB 1.477 20.653 19.000 0.294 0.000 1.281 38 A HN -0.152 8.093 8.150 0.284 0.076 0.402 39 P HA -0.030 4.463 4.420 0.122 0.000 0.267 39 P C -1.166 176.156 177.300 0.037 0.000 1.200 39 P CA -0.424 62.764 63.100 0.147 0.000 0.772 39 P CB 0.291 32.057 31.700 0.111 0.000 0.855 40 L N 2.453 123.588 121.223 -0.146 0.000 2.500 40 L HA -0.003 3.921 4.340 -0.693 0.000 0.272 40 L C -0.598 176.152 176.870 -0.200 0.000 1.149 40 L CA -1.803 52.818 54.840 -0.364 0.000 0.897 40 L CB -1.394 40.454 42.059 -0.351 0.000 1.178 40 L HN 0.041 8.216 8.230 -0.093 0.000 0.473 41 P HA 0.023 4.552 4.420 -0.105 -0.172 0.269 41 P C -0.987 176.192 177.300 -0.201 0.000 1.209 41 P CA -0.414 62.597 63.100 -0.148 0.000 0.776 41 P CB 0.455 32.083 31.700 -0.120 0.000 0.876 42 T N -1.117 113.307 114.554 -0.218 0.000 2.862 42 T HA 0.168 4.424 4.350 -0.155 0.000 0.276 42 T C 0.992 175.564 174.700 -0.214 0.000 0.974 42 T CA -1.910 60.079 62.100 -0.184 0.000 0.966 42 T CB 2.034 70.815 68.868 -0.145 0.000 1.072 42 T HN 0.234 8.677 8.240 -0.242 -0.349 0.538 43 Q N 1.162 120.863 119.800 -0.165 0.000 2.045 43 Q HA -0.379 3.867 4.340 -0.158 0.000 0.206 43 Q C 2.127 178.020 176.000 -0.178 0.000 0.991 43 Q CA 3.914 59.623 55.803 -0.156 0.000 0.851 43 Q CB -1.219 27.447 28.738 -0.120 0.000 0.911 43 Q HN 0.568 8.755 8.270 -0.138 0.000 0.418 44 A N -3.416 119.304 122.820 -0.166 0.000 1.908 44 A HA -0.267 3.974 4.320 -0.132 0.000 0.218 44 A C 2.422 179.850 177.584 -0.259 0.000 1.181 44 A CA 3.134 55.072 52.037 -0.166 0.000 0.627 44 A CB -1.013 17.910 19.000 -0.129 0.000 0.818 44 A HN 0.401 8.465 8.150 -0.145 0.000 0.445 45 E N -0.859 119.119 120.200 -0.371 0.000 2.031 45 E HA -0.410 3.564 4.350 -0.627 0.000 0.193 45 E C 2.445 178.463 176.600 -0.969 0.000 0.994 45 E CA 3.073 59.052 56.400 -0.700 0.000 0.800 45 E CB -0.166 29.093 29.700 -0.735 0.000 0.752 45 E HN -0.609 7.478 8.360 -0.308 0.088 0.447 46 L N -1.640 119.206 121.223 -0.629 0.000 2.042 46 L HA -0.493 3.652 4.340 -0.325 0.000 0.210 46 L C 2.391 179.187 176.870 -0.123 0.000 1.076 46 L CA 3.522 58.163 54.840 -0.332 0.000 0.749 46 L CB -0.357 41.602 42.059 -0.167 0.000 0.893 46 L HN 0.373 8.313 8.230 -0.483 0.000 0.432 47 E N -1.412 118.705 120.200 -0.139 0.000 2.072 47 E HA -0.354 4.018 4.350 0.036 0.000 0.191 47 E C 2.674 179.293 176.600 0.031 0.000 0.985 47 E CA 3.234 59.620 56.400 -0.023 0.000 0.801 47 E CB -0.139 29.528 29.700 -0.055 0.000 0.750 47 E HN 0.232 8.474 8.360 -0.197 0.000 0.452 48 T N 2.953 117.450 114.554 -0.095 0.000 2.720 48 T HA -0.235 4.326 4.350 -0.009 -0.216 0.268 48 T C 2.039 176.776 174.700 0.061 0.000 1.037 48 T CA 4.599 66.668 62.100 -0.051 0.000 1.144 48 T CB -0.321 68.474 68.868 -0.123 0.000 0.864 48 T HN 0.294 8.236 8.240 -0.202 0.177 0.444 49 W N 0.751 122.050 121.300 -0.001 0.000 2.358 49 W HA -0.106 4.430 4.660 -0.207 0.000 0.303 49 W C 2.108 178.509 176.519 -0.197 0.000 1.208 49 W CA 1.180 58.465 57.345 -0.101 0.000 1.274 49 W CB -1.496 27.996 29.460 0.054 0.000 1.138 49 W HN -0.036 8.041 8.180 -0.171 0.000 0.515 50 W N 0.231 121.550 121.300 0.032 0.000 2.381 50 W HA -0.376 4.257 4.660 -0.045 0.000 0.301 50 W C 1.804 178.271 176.519 -0.087 0.000 1.205 50 W CA 3.474 60.799 57.345 -0.034 0.000 1.285 50 W CB 0.259 29.719 29.460 0.000 0.000 1.133 50 W HN -0.312 8.035 8.180 0.401 0.074 0.521 51 E N -1.680 118.566 120.200 0.078 0.000 2.077 51 E HA -0.471 3.867 4.350 -0.020 0.000 0.193 51 E C 2.582 179.100 176.600 -0.136 0.000 0.989 51 E CA 3.778 60.165 56.400 -0.021 0.000 0.800 51 E CB -0.203 29.517 29.700 0.032 0.000 0.746 51 E HN 0.406 8.694 8.360 0.182 0.181 0.452 52 E N -1.309 118.784 120.200 -0.178 0.000 2.152 52 E HA -0.243 4.033 4.350 -0.123 0.000 0.192 52 E C 2.616 178.974 176.600 -0.404 0.000 0.983 52 E CA 2.370 58.627 56.400 -0.238 0.000 0.818 52 E CB 0.074 29.658 29.700 -0.194 0.000 0.758 52 E HN 0.151 8.326 8.360 -0.130 0.107 0.467 53 L N -0.164 120.698 121.223 -0.601 0.000 2.095 53 L HA -0.155 3.918 4.340 -0.445 0.000 0.204 53 L C 1.371 178.006 176.870 -0.391 0.000 1.080 53 L CA 2.207 56.727 54.840 -0.534 0.000 0.759 53 L CB 0.285 42.016 42.059 -0.546 0.000 0.914 53 L HN -0.174 7.604 8.230 -0.564 0.114 0.439 54 Q N -3.023 116.485 119.800 -0.487 0.000 2.331 54 Q HA -0.157 3.938 4.340 -0.408 0.000 0.203 54 Q C 1.958 177.817 176.000 -0.234 0.000 0.944 54 Q CA 1.908 57.449 55.803 -0.436 0.000 0.892 54 Q CB 0.026 28.386 28.738 -0.630 0.000 0.983 54 Q HN -0.051 7.789 8.270 -0.543 0.104 0.482 55 K N -2.019 118.270 120.400 -0.184 0.000 2.361 55 K HA -0.064 4.203 4.320 -0.087 0.000 0.196 55 K C -0.504 176.052 176.600 -0.073 0.000 1.039 55 K CA 0.231 56.457 56.287 -0.101 0.000 1.001 55 K CB 0.820 33.277 32.500 -0.071 0.000 0.795 55 K HN -0.494 7.626 8.250 -0.217 0.000 0.495 56 N N -0.737 117.912 118.700 -0.085 0.000 2.617 56 N HA 0.340 5.068 4.740 -0.019 0.000 0.263 56 N C -2.851 172.643 175.510 -0.027 0.000 1.074 56 N CA -3.035 49.995 53.050 -0.032 0.000 0.841 56 N CB 1.554 40.045 38.487 0.007 0.000 1.221 56 N HN -0.749 7.398 8.380 -0.136 0.152 0.529 57 P HA 0.260 4.655 4.420 -0.042 0.000 0.267 57 P C -2.036 175.285 177.300 0.036 0.000 1.209 57 P CA -1.134 61.959 63.100 -0.012 0.000 0.763 57 P CB -0.375 31.318 31.700 -0.011 0.000 0.816 58 P HA -0.076 4.407 4.420 0.106 0.000 0.267 58 P C -0.989 176.369 177.300 0.097 0.000 1.200 58 P CA -0.303 62.843 63.100 0.078 0.000 0.772 58 P CB 0.683 32.416 31.700 0.054 0.000 0.855 59 Y N 3.352 123.650 120.300 -0.003 0.000 2.594 59 Y HA -0.070 4.477 4.550 -0.006 0.000 0.344 59 Y C -0.439 175.457 175.900 -0.006 0.000 1.185 59 Y CA -0.307 57.789 58.100 -0.006 0.000 1.565 59 Y CB -0.767 37.688 38.460 -0.008 0.000 1.415 59 Y HN 0.314 8.724 8.280 0.218 0.000 0.488 60 E N 0.000 120.060 120.200 -0.233 0.000 2.725 60 E HA 0.000 4.286 4.350 -0.106 0.000 0.291 60 E CA 0.000 56.279 56.400 -0.202 0.000 0.976 60 E CB 0.000 29.620 29.700 -0.134 0.000 0.812 60 E HN 0.000 8.220 8.360 -0.197 0.022 0.440