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 1zbj_1_A DATA FIRST_RESID 1 DATA SEQUENCE VTLFVALYDY EARTEDDLSF HKGEKFQILN SSEGDWWEAR SLTTGETGYI DATA SEQUENCE PSNYVAPVD 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 V HA 0.000 4.078 4.120 -0.070 0.000 0.244 1 V C 0.000 176.036 176.094 -0.097 0.000 1.182 1 V CA 0.000 62.262 62.300 -0.063 0.000 1.235 1 V CB 0.000 31.793 31.823 -0.050 0.000 1.184 2 T N 4.426 118.889 114.554 -0.152 0.000 3.214 2 T HA 0.079 4.312 4.350 -0.193 0.000 0.264 2 T C -0.805 173.513 174.700 -0.637 0.000 1.012 2 T CA -0.334 61.610 62.100 -0.259 0.000 0.901 2 T CB 0.404 69.191 68.868 -0.135 0.000 1.070 2 T HN -0.242 7.916 8.240 -0.137 0.000 0.561 3 L N 1.942 122.903 121.223 -0.438 0.000 2.380 3 L HA -0.016 3.965 4.340 -0.597 0.000 0.273 3 L C -0.949 175.673 176.870 -0.413 0.000 1.138 3 L CA 0.528 55.096 54.840 -0.452 0.000 0.832 3 L CB 0.774 42.725 42.059 -0.179 0.000 1.124 3 L HN -0.646 7.360 8.230 -0.253 0.072 0.454 4 F N 1.617 121.666 119.950 0.165 0.000 2.422 4 F HA 0.043 4.650 4.527 0.133 0.000 0.333 4 F C -1.391 174.543 175.800 0.224 0.000 1.095 4 F CA -1.200 56.922 58.000 0.203 0.000 1.038 4 F CB 1.039 40.198 39.000 0.266 0.000 1.156 4 F HN -0.359 7.870 8.300 -0.119 0.000 0.483 5 V N 2.103 122.216 119.914 0.332 0.000 2.472 5 V HA 0.121 4.319 4.120 0.130 0.000 0.290 5 V C -0.386 175.896 176.094 0.313 0.000 1.037 5 V CA -1.999 60.431 62.300 0.218 0.000 0.908 5 V CB 0.955 32.854 31.823 0.127 0.000 0.985 5 V HN -0.286 8.089 8.190 0.308 0.000 0.454 6 A N 6.601 129.593 122.820 0.286 0.000 2.388 6 A HA 0.145 4.772 4.320 0.513 0.000 0.257 6 A C -0.316 177.418 177.584 0.251 0.000 1.095 6 A CA 0.364 52.624 52.037 0.373 0.000 0.791 6 A CB 0.729 19.928 19.000 0.331 0.000 1.029 6 A HN -0.239 7.984 8.150 0.122 0.000 0.489 7 L N 3.522 124.901 121.223 0.260 0.000 2.276 7 L HA 0.158 4.627 4.340 0.215 0.000 0.194 7 L C 0.005 177.127 176.870 0.419 0.000 1.099 7 L CA 1.313 56.305 54.840 0.252 0.000 0.800 7 L CB 1.079 43.247 42.059 0.180 0.000 0.994 7 L HN 0.248 8.635 8.230 0.262 0.000 0.475 8 Y N -3.292 117.098 120.300 0.150 0.000 2.974 8 Y HA 0.072 4.741 4.550 0.198 0.000 0.310 8 Y C -1.079 174.976 175.900 0.258 0.000 1.526 8 Y CA -1.494 56.718 58.100 0.186 0.000 1.087 8 Y CB 2.323 40.864 38.460 0.135 0.000 1.404 8 Y HN -0.718 7.776 8.280 0.358 0.000 0.491 9 D N -1.611 118.939 120.400 0.251 0.000 2.432 9 D HA 0.165 5.140 4.640 0.292 -0.161 0.258 9 D C -1.359 175.124 176.300 0.306 0.000 1.146 9 D CA -0.555 53.570 54.000 0.208 0.000 1.015 9 D CB 1.788 42.531 40.800 -0.095 0.000 1.107 9 D HN -0.164 8.212 8.370 0.009 0.000 0.529 10 Y N -1.737 118.599 120.300 0.059 0.000 2.534 10 Y HA 0.078 4.653 4.550 0.043 0.000 0.345 10 Y C -1.425 174.480 175.900 0.009 0.000 1.031 10 Y CA -1.016 57.111 58.100 0.045 0.000 1.022 10 Y CB 3.718 42.219 38.460 0.067 0.000 1.292 10 Y HN -0.381 8.039 8.280 0.233 0.000 0.459 11 E N 4.513 124.466 120.200 -0.411 0.000 2.028 11 E HA 0.164 4.415 4.350 -0.164 0.000 0.266 11 E C -1.506 174.871 176.600 -0.372 0.000 0.962 11 E CA -0.805 55.412 56.400 -0.304 0.000 0.784 11 E CB -0.249 29.307 29.700 -0.241 0.000 1.114 11 E HN 0.351 8.258 8.360 -0.756 0.000 0.414 12 A N 4.882 127.599 122.820 -0.172 0.000 2.260 12 A HA 0.279 4.506 4.320 -0.154 0.000 0.314 12 A C -0.399 177.143 177.584 -0.071 0.000 1.257 12 A CA -0.385 51.597 52.037 -0.092 0.000 0.871 12 A CB 1.005 20.038 19.000 0.055 0.000 1.166 12 A HN -0.239 7.862 8.150 -0.082 0.000 0.522 13 R N 3.845 124.299 120.500 -0.076 0.000 3.135 13 R HA 0.213 4.521 4.340 -0.052 0.000 0.343 13 R C -0.505 175.770 176.300 -0.042 0.000 1.227 13 R CA -0.275 55.791 56.100 -0.058 0.000 1.227 13 R CB -0.734 29.527 30.300 -0.065 0.000 1.436 13 R HN 0.504 8.720 8.270 -0.089 0.000 0.595 14 T N -1.066 113.469 114.554 -0.030 0.000 2.669 14 T HA 0.249 4.583 4.350 -0.027 0.000 0.283 14 T C -0.662 174.031 174.700 -0.012 0.000 1.019 14 T CA -1.932 60.153 62.100 -0.025 0.000 1.039 14 T CB 1.889 70.736 68.868 -0.034 0.000 1.374 14 T HN -0.476 7.695 8.240 -0.024 0.055 0.523 15 E N 0.228 120.424 120.200 -0.006 0.000 2.132 15 E HA -0.019 4.333 4.350 0.003 0.000 0.193 15 E C 0.454 177.074 176.600 0.033 0.000 0.951 15 E CA 1.570 57.974 56.400 0.008 0.000 0.843 15 E CB 0.429 30.134 29.700 0.008 0.000 0.807 15 E HN 0.337 8.689 8.360 -0.013 0.000 0.467 16 D N -1.537 118.891 120.400 0.047 0.000 2.091 16 D HA -0.076 4.677 4.640 0.188 0.000 0.199 16 D C 0.164 176.542 176.300 0.130 0.000 0.980 16 D CA 1.577 55.662 54.000 0.142 0.000 0.831 16 D CB 0.130 40.995 40.800 0.108 0.000 0.987 16 D HN -0.093 8.286 8.370 0.014 0.000 0.460 17 D N -1.402 119.032 120.400 0.055 0.000 2.382 17 D HA -0.022 4.878 4.640 0.090 -0.206 0.245 17 D C -0.356 175.986 176.300 0.070 0.000 1.120 17 D CA 0.752 54.790 54.000 0.063 0.000 0.890 17 D CB 0.528 41.353 40.800 0.041 0.000 1.201 17 D HN -0.251 8.123 8.370 0.006 0.000 0.433 18 L N 2.058 123.350 121.223 0.115 0.000 2.333 18 L HA 0.271 4.646 4.340 0.058 0.000 0.263 18 L C -1.015 175.972 176.870 0.195 0.000 1.014 18 L CA -0.641 54.266 54.840 0.112 0.000 0.820 18 L CB 3.914 46.029 42.059 0.094 0.000 1.352 18 L HN 0.024 8.342 8.230 0.148 0.000 0.421 19 S N 1.105 116.870 115.700 0.108 0.000 2.585 19 S HA 0.145 4.766 4.470 0.251 0.000 0.277 19 S C -1.047 173.619 174.600 0.109 0.000 1.241 19 S CA -0.135 58.145 58.200 0.134 0.000 1.041 19 S CB 0.621 63.831 63.200 0.016 0.000 0.987 19 S HN -0.011 8.312 8.310 0.023 0.000 0.512 20 F N 2.017 122.044 119.950 0.129 0.000 2.692 20 F HA 0.084 4.703 4.527 0.153 0.000 0.320 20 F C -2.051 173.871 175.800 0.203 0.000 1.123 20 F CA -0.232 57.874 58.000 0.176 0.000 0.961 20 F CB 3.941 43.089 39.000 0.246 0.000 1.383 20 F HN -0.073 8.447 8.300 0.368 0.000 0.483 21 H N -0.216 119.093 119.070 0.399 0.000 2.864 21 H HA 0.399 5.060 4.556 0.176 0.000 0.354 21 H C -1.383 174.099 175.328 0.257 0.000 1.208 21 H CA -2.222 53.961 56.048 0.224 0.000 1.191 21 H CB 4.383 34.200 29.762 0.092 0.000 1.889 21 H HN 0.008 8.949 8.280 0.701 -0.240 0.574 22 K N 0.524 121.041 120.400 0.194 0.000 2.127 22 K HA -0.145 4.293 4.320 0.197 0.000 0.240 22 K C 0.156 176.738 176.600 -0.030 0.000 1.024 22 K CA 0.272 56.613 56.287 0.091 0.000 0.918 22 K CB 0.300 32.844 32.500 0.073 0.000 1.108 22 K HN 0.362 8.622 8.250 0.018 0.000 0.485 23 G N -2.938 105.850 108.800 -0.020 0.000 2.199 23 G HA2 -0.423 3.514 3.960 -0.038 0.000 0.254 23 G HA3 -0.423 3.495 3.960 -0.070 0.000 0.254 23 G C -0.526 174.334 174.900 -0.066 0.000 0.982 23 G CA 0.134 45.205 45.100 -0.049 0.000 0.632 23 G HN 0.527 8.827 8.290 0.016 0.000 0.529 24 E N -0.199 119.944 120.200 -0.094 0.000 2.254 24 E HA 0.192 4.464 4.350 -0.131 0.000 0.258 24 E C -1.848 174.468 176.600 -0.473 0.000 1.033 24 E CA -1.281 54.995 56.400 -0.205 0.000 0.893 24 E CB 1.808 31.445 29.700 -0.105 0.000 1.204 24 E HN -0.406 7.843 8.360 -0.047 0.083 0.425 25 K N -0.648 119.428 120.400 -0.540 0.000 2.375 25 K HA 0.672 4.743 4.320 -0.628 -0.128 0.249 25 K C -1.468 174.755 176.600 -0.628 0.000 0.942 25 K CA -1.060 54.895 56.287 -0.553 0.000 0.806 25 K CB 3.535 35.910 32.500 -0.208 0.000 1.227 25 K HN 0.299 8.328 8.250 -0.369 0.000 0.430 26 F N 0.024 120.029 119.950 0.092 0.000 2.482 26 F HA 0.643 5.411 4.527 0.064 -0.203 0.331 26 F C -0.374 175.528 175.800 0.170 0.000 1.115 26 F CA -1.790 56.287 58.000 0.128 0.000 0.955 26 F CB 1.766 40.873 39.000 0.177 0.000 1.136 26 F HN -0.294 7.999 8.300 -0.011 0.000 0.452 27 Q N 1.700 121.660 119.800 0.267 0.000 2.214 27 Q HA 0.337 4.727 4.340 0.084 0.000 0.251 27 Q C -0.218 175.922 176.000 0.233 0.000 0.936 27 Q CA -1.161 54.739 55.803 0.161 0.000 0.894 27 Q CB 2.354 31.142 28.738 0.084 0.000 1.252 27 Q HN 0.020 8.434 8.270 0.241 0.000 0.448 28 I N -2.414 118.255 120.570 0.164 0.000 2.836 28 I HA -0.074 4.312 4.170 0.361 0.000 0.285 28 I C -0.268 175.884 176.117 0.057 0.000 1.174 28 I CA 1.195 62.604 61.300 0.180 0.000 1.405 28 I CB 0.354 38.421 38.000 0.111 0.000 1.385 28 I HN 0.211 8.457 8.210 0.061 0.000 0.594 29 L N 2.082 123.285 121.223 -0.034 0.000 1.791 29 L HA 0.015 4.324 4.340 -0.051 0.000 0.194 29 L C -0.608 176.151 176.870 -0.186 0.000 1.229 29 L CA 0.897 55.696 54.840 -0.068 0.000 1.234 29 L CB 1.076 43.135 42.059 -0.001 0.000 2.550 29 L HN 0.013 8.176 8.230 -0.112 0.000 0.511 30 N N 1.359 119.853 118.700 -0.343 0.000 2.515 30 N HA 0.056 4.613 4.740 -0.305 0.000 0.279 30 N C -1.271 173.672 175.510 -0.946 0.000 1.164 30 N CA 0.464 53.189 53.050 -0.542 0.000 0.982 30 N CB 0.826 38.967 38.487 -0.577 0.000 1.170 30 N HN -0.011 8.184 8.380 -0.308 0.000 0.474 31 S N 1.097 116.421 115.700 -0.626 0.000 2.708 31 S HA 0.223 4.244 4.470 -0.749 0.000 0.141 31 S C -0.754 173.762 174.600 -0.140 0.000 1.349 31 S CA 0.124 58.052 58.200 -0.455 0.000 1.206 31 S CB 0.671 63.719 63.200 -0.252 0.000 1.603 31 S HN 0.216 8.293 8.310 -0.388 0.000 0.415 32 S N 2.758 118.445 115.700 -0.022 0.000 2.357 32 S HA 0.172 4.663 4.470 0.035 0.000 0.209 32 S C 0.801 175.504 174.600 0.172 0.000 1.023 32 S CA 1.389 59.650 58.200 0.101 0.000 0.933 32 S CB 0.869 64.152 63.200 0.138 0.000 0.897 32 S HN 0.211 8.490 8.310 -0.052 0.000 0.529 33 E N -2.393 117.995 120.200 0.313 0.000 2.932 33 E HA 0.055 4.513 4.350 0.181 0.000 0.275 33 E C -1.379 175.318 176.600 0.162 0.000 1.151 33 E CA 0.483 57.000 56.400 0.195 0.000 1.978 33 E CB 1.952 31.691 29.700 0.064 0.000 2.499 33 E HN -0.021 8.664 8.360 0.542 0.000 1.028 34 G N 0.961 109.776 108.800 0.025 0.000 3.100 34 G HA2 0.062 3.570 3.960 -0.752 0.000 0.233 34 G HA3 0.062 3.827 3.960 -0.325 0.000 0.233 34 G C -2.049 172.606 174.900 -0.408 0.000 3.794 34 G CA 0.216 45.105 45.100 -0.351 0.000 0.453 34 G HN -0.149 8.180 8.290 0.064 0.000 0.329 35 D N 0.331 120.450 120.400 -0.468 0.000 2.494 35 D HA 0.201 4.470 4.640 -0.619 0.000 0.102 35 D C -1.437 174.583 176.300 -0.467 0.000 1.379 35 D CA 0.291 53.941 54.000 -0.583 0.000 1.455 35 D CB 1.022 41.417 40.800 -0.674 0.000 2.220 35 D HN -0.277 7.795 8.370 -0.496 0.000 0.198 36 W N 0.751 122.071 121.300 0.034 0.000 2.278 36 W HA 0.204 5.048 4.660 0.025 -0.169 0.317 36 W C -0.254 176.480 176.519 0.358 0.000 1.030 36 W CA -1.617 55.793 57.345 0.109 0.000 1.334 36 W CB 0.042 29.553 29.460 0.085 0.000 1.215 36 W HN -0.130 8.008 8.180 -0.071 0.000 0.405 37 W N 2.626 124.021 121.300 0.158 0.000 2.497 37 W HA 0.336 5.088 4.660 0.154 0.000 0.359 37 W C -0.871 175.723 176.519 0.125 0.000 1.131 37 W CA -2.775 54.632 57.345 0.104 0.000 1.280 37 W CB 1.601 31.036 29.460 -0.040 0.000 1.319 37 W HN 0.038 8.412 8.180 0.323 0.000 0.626 38 E N -1.313 119.065 120.200 0.298 0.000 2.374 38 E HA -0.073 4.323 4.350 0.078 0.000 0.260 38 E C -0.239 176.410 176.600 0.081 0.000 1.101 38 E CA 0.140 56.620 56.400 0.132 0.000 0.907 38 E CB 1.243 30.994 29.700 0.085 0.000 1.014 38 E HN 0.130 8.626 8.360 0.226 0.000 0.427 39 A N 2.086 124.918 122.820 0.020 0.000 2.536 39 A HA 0.255 4.632 4.320 0.096 0.000 0.329 39 A C -1.763 175.926 177.584 0.175 0.000 1.321 39 A CA -1.174 50.881 52.037 0.031 0.000 0.804 39 A CB 1.296 20.111 19.000 -0.309 0.000 1.126 39 A HN 0.212 8.358 8.150 -0.007 0.000 0.480 40 R N 4.375 124.999 120.500 0.207 0.000 2.221 40 R HA 0.261 4.704 4.340 0.172 0.000 0.327 40 R C -1.394 175.019 176.300 0.189 0.000 1.033 40 R CA -0.830 55.377 56.100 0.179 0.000 0.887 40 R CB 1.568 31.944 30.300 0.126 0.000 1.057 40 R HN -0.078 8.329 8.270 0.227 0.000 0.455 41 S N 4.644 120.462 115.700 0.196 0.000 2.482 41 S HA 0.300 4.954 4.470 0.087 -0.131 0.303 41 S C -0.549 174.109 174.600 0.097 0.000 1.091 41 S CA -1.239 57.051 58.200 0.150 0.000 1.057 41 S CB 2.452 65.807 63.200 0.258 0.000 1.031 41 S HN 0.371 8.809 8.310 0.215 0.000 0.485 42 L N 2.754 124.008 121.223 0.052 0.000 2.715 42 L HA 0.140 4.504 4.340 0.041 0.000 0.238 42 L C -0.839 176.049 176.870 0.030 0.000 1.212 42 L CA 1.085 55.946 54.840 0.035 0.000 1.017 42 L CB -0.047 42.023 42.059 0.018 0.000 1.269 42 L HN 0.549 8.797 8.230 0.029 0.000 0.452 43 T N -3.987 110.594 114.554 0.045 0.000 3.499 43 T HA -0.027 4.335 4.350 0.021 0.000 0.227 43 T C 1.227 175.947 174.700 0.034 0.000 0.946 43 T CA 0.881 63.001 62.100 0.034 0.000 1.368 43 T CB 0.078 68.968 68.868 0.036 0.000 1.227 43 T HN -0.343 7.828 8.240 0.070 0.111 0.398 44 T N -0.066 114.514 114.554 0.044 0.000 2.894 44 T HA -0.054 4.301 4.350 0.009 0.000 0.258 44 T C 1.244 175.964 174.700 0.033 0.000 1.043 44 T CA 0.688 62.801 62.100 0.021 0.000 1.141 44 T CB 0.612 69.473 68.868 -0.012 0.000 0.873 44 T HN 0.011 8.293 8.240 0.070 0.000 0.449 45 G N 3.014 111.856 108.800 0.070 0.000 2.248 45 G HA2 -0.354 3.813 3.960 0.093 0.000 0.252 45 G HA3 -0.354 3.635 3.960 0.049 0.000 0.252 45 G C -1.215 173.728 174.900 0.071 0.000 1.085 45 G CA -0.195 44.948 45.100 0.073 0.000 0.845 45 G HN 0.002 8.356 8.290 0.106 0.000 0.494 46 E N -0.044 120.220 120.200 0.108 0.000 2.176 46 E HA 0.317 4.695 4.350 0.046 0.000 0.267 46 E C -1.051 175.663 176.600 0.189 0.000 0.893 46 E CA -1.502 54.948 56.400 0.083 0.000 0.761 46 E CB 2.485 32.171 29.700 -0.023 0.000 1.133 46 E HN -0.360 8.099 8.360 0.165 0.000 0.409 47 T N -0.982 113.628 114.554 0.094 0.000 2.862 47 T HA 0.188 4.803 4.350 0.129 -0.187 0.276 47 T C 0.088 174.791 174.700 0.005 0.000 0.974 47 T CA -1.415 60.715 62.100 0.051 0.000 0.966 47 T CB 1.155 69.991 68.868 -0.053 0.000 1.072 47 T HN -0.020 8.243 8.240 0.038 0.000 0.538 48 G N -1.230 107.483 108.800 -0.146 0.000 2.380 48 G HA2 -0.019 3.733 3.960 -0.348 0.000 0.305 48 G HA3 -0.019 3.964 3.960 0.037 0.000 0.305 48 G C -2.401 172.364 174.900 -0.226 0.000 1.672 48 G CA 0.409 45.392 45.100 -0.194 0.000 0.904 48 G HN -0.202 7.961 8.290 -0.212 0.000 0.686 49 Y N 2.392 122.730 120.300 0.064 0.000 2.327 49 Y HA 0.190 4.987 4.550 0.104 -0.185 0.336 49 Y C -0.239 175.672 175.900 0.019 0.000 1.035 49 Y CA -0.172 57.963 58.100 0.058 0.000 1.165 49 Y CB 0.882 39.351 38.460 0.014 0.000 1.181 49 Y HN -0.567 7.607 8.280 -0.176 0.000 0.494 50 I N -3.541 117.143 120.570 0.190 0.000 3.093 50 I HA 0.516 4.760 4.170 0.124 0.000 0.308 50 I C -2.597 173.594 176.117 0.124 0.000 1.303 50 I CA -3.328 58.029 61.300 0.096 0.000 0.975 50 I CB 2.837 40.803 38.000 -0.057 0.000 1.286 50 I HN -0.233 8.102 8.210 0.209 0.000 0.459 51 P HA 0.483 4.890 4.420 -0.021 0.000 0.258 51 P C -0.539 176.666 177.300 -0.158 0.000 1.647 51 P CA -1.216 61.881 63.100 -0.005 0.000 1.099 51 P CB -0.400 31.355 31.700 0.093 0.000 1.604 52 S N 4.623 120.160 115.700 -0.271 0.000 2.704 52 S HA 0.062 4.381 4.470 -0.251 0.000 0.241 52 S C -0.320 174.095 174.600 -0.308 0.000 1.264 52 S CA -0.640 57.361 58.200 -0.332 0.000 1.236 52 S CB -1.250 61.627 63.200 -0.538 0.000 0.928 52 S HN 0.017 8.144 8.310 -0.305 0.000 0.492 53 N N -0.265 118.318 118.700 -0.195 0.000 2.299 53 N HA 0.037 4.595 4.740 -0.304 0.000 0.187 53 N C 0.211 175.602 175.510 -0.198 0.000 1.099 53 N CA 0.894 53.799 53.050 -0.242 0.000 0.867 53 N CB 0.922 39.239 38.487 -0.284 0.000 0.974 53 N HN -0.400 7.852 8.380 -0.085 0.076 0.477 54 Y N -0.676 119.535 120.300 -0.149 0.000 2.466 54 Y HA -0.043 4.458 4.550 -0.081 0.000 0.272 54 Y C 0.554 176.421 175.900 -0.056 0.000 1.169 54 Y CA 0.913 58.958 58.100 -0.092 0.000 1.285 54 Y CB 0.399 38.807 38.460 -0.086 0.000 1.078 54 Y HN -0.265 8.077 8.280 0.173 0.042 0.523 55 V N -3.722 116.230 119.914 0.064 0.000 3.503 55 V HA 0.547 4.732 4.120 0.110 0.000 0.294 55 V C -1.399 174.741 176.094 0.077 0.000 1.102 55 V CA -1.672 60.680 62.300 0.086 0.000 0.979 55 V CB 1.671 33.557 31.823 0.105 0.000 1.240 55 V HN -0.824 7.313 8.190 0.000 0.053 0.444 56 A N -1.902 120.995 122.820 0.128 0.000 2.608 56 A HA 0.542 4.938 4.320 0.128 0.000 0.292 56 A C -2.887 174.788 177.584 0.152 0.000 1.066 56 A CA -1.328 50.782 52.037 0.122 0.000 0.676 56 A CB 0.958 19.998 19.000 0.068 0.000 1.277 56 A HN -0.011 8.234 8.150 0.159 0.000 0.413 57 P HA 0.433 5.022 4.420 0.088 -0.116 0.307 57 P C -0.983 176.345 177.300 0.046 0.000 1.306 57 P CA -1.043 62.103 63.100 0.076 0.000 0.742 57 P CB 1.034 32.753 31.700 0.031 0.000 1.349 58 V N -2.483 117.442 119.914 0.017 0.000 2.531 58 V HA 0.248 4.380 4.120 0.020 0.000 0.301 58 V C -0.772 175.323 176.094 0.002 0.000 1.034 58 V CA -1.056 61.251 62.300 0.012 0.000 0.865 58 V CB 1.649 33.477 31.823 0.009 0.000 0.995 58 V HN 0.081 8.269 8.190 -0.003 0.000 0.424 59 D N 0.000 120.403 120.400 0.005 0.000 0.000 59 D HA 0.000 4.638 4.640 -0.003 0.000 0.000 59 D CA 0.000 54.001 54.000 0.001 0.000 0.000 59 D CB 0.000 40.802 40.800 0.004 0.000 0.000 59 D HN 0.000 8.376 8.370 0.010 0.000 0.000