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 1pce_1_A DATA FIRST_RESID 1 DATA SEQUENCE EKQVFSRMPI cEHMTESPDc SRIYDPVcGT DGVTYESEcK LcLARIENKQ DATA SEQUENCE DIQIVKDGEc 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 E HA 0.000 4.390 4.350 0.066 0.000 0.291 1 E C 0.000 176.666 176.600 0.110 0.000 1.382 1 E CA 0.000 56.458 56.400 0.097 0.000 0.976 1 E CB 0.000 29.782 29.700 0.137 0.000 0.812 2 K N -1.091 119.400 120.400 0.152 0.000 2.158 2 K HA -0.469 3.982 4.320 0.218 0.000 0.151 2 K C 0.464 177.143 176.600 0.131 0.000 0.850 2 K CA 1.676 58.058 56.287 0.158 0.000 0.360 2 K CB -1.599 30.955 32.500 0.090 0.000 0.730 2 K HN -0.229 8.120 8.250 0.165 0.000 0.797 3 Q N -1.344 118.483 119.800 0.046 0.000 2.363 3 Q HA -0.429 3.902 4.340 -0.015 0.000 0.409 3 Q C 1.202 177.141 176.000 -0.100 0.000 1.118 3 Q CA 2.387 58.178 55.803 -0.020 0.000 0.966 3 Q CB -1.534 27.190 28.738 -0.023 0.000 1.795 3 Q HN 0.115 8.415 8.270 0.049 0.000 0.941 4 V N 0.389 120.161 119.914 -0.236 0.000 2.332 4 V HA -0.349 3.599 4.120 -0.287 0.000 0.248 4 V C 1.873 177.647 176.094 -0.533 0.000 1.055 4 V CA 3.661 65.693 62.300 -0.446 0.000 1.038 4 V CB 0.080 31.508 31.823 -0.659 0.000 0.651 4 V HN -0.325 7.745 8.190 -0.200 0.000 0.450 5 F N -0.469 119.480 119.950 -0.001 0.000 2.705 5 F HA -0.041 4.485 4.527 -0.002 0.000 0.355 5 F C -0.711 175.088 175.800 -0.001 0.000 1.172 5 F CA -0.519 57.480 58.000 -0.001 0.000 1.332 5 F CB -2.600 36.400 39.000 0.001 0.000 1.621 5 F HN -0.405 7.642 8.300 -0.409 0.007 0.605 6 S N -0.132 115.585 115.700 0.027 0.000 2.767 6 S HA 0.389 4.962 4.470 0.051 -0.072 0.300 6 S C -0.588 174.023 174.600 0.018 0.000 1.123 6 S CA -1.523 56.692 58.200 0.025 0.000 0.992 6 S CB 2.932 66.125 63.200 -0.012 0.000 1.138 6 S HN -0.246 7.952 8.310 -0.058 0.078 0.550 7 R N -0.969 119.536 120.500 0.009 0.000 2.338 7 R HA 0.344 4.687 4.340 0.004 0.000 0.317 7 R C -1.234 175.056 176.300 -0.018 0.000 0.968 7 R CA -1.487 54.613 56.100 0.001 0.000 0.849 7 R CB 1.715 32.018 30.300 0.006 0.000 1.128 7 R HN 0.266 8.540 8.270 0.006 0.000 0.448 8 M N 4.934 124.520 119.600 -0.024 0.000 2.184 8 M HA 0.203 4.658 4.480 -0.041 0.000 0.351 8 M C -1.863 174.416 176.300 -0.035 0.000 1.395 8 M CA -2.069 53.211 55.300 -0.034 0.000 1.117 8 M CB 0.501 33.081 32.600 -0.033 0.000 1.708 8 M HN 0.349 8.627 8.290 -0.019 0.000 0.468 9 P HA 0.016 4.588 4.420 -0.041 -0.177 0.276 9 P C -1.218 176.056 177.300 -0.045 0.000 1.230 9 P CA -0.947 62.123 63.100 -0.051 0.000 0.776 9 P CB 0.844 32.496 31.700 -0.080 0.000 0.888 10 I N 2.549 123.097 120.570 -0.037 0.000 2.517 10 I HA -0.112 4.041 4.170 -0.030 0.000 0.285 10 I C 0.174 176.271 176.117 -0.033 0.000 1.106 10 I CA -0.057 61.224 61.300 -0.032 0.000 1.402 10 I CB -0.625 37.358 38.000 -0.028 0.000 1.399 10 I HN 0.136 8.698 8.210 -0.034 -0.372 0.535 11 c N 8.765 127.348 118.600 -0.029 0.000 2.409 11 c HA 0.228 4.784 4.570 -0.023 0.000 0.297 11 c C -0.839 173.244 174.090 -0.011 0.000 1.083 11 c CA -0.813 55.502 56.329 -0.023 0.000 1.515 11 c CB -2.045 40.447 42.510 -0.029 0.000 1.869 11 c HN 0.347 8.560 8.230 -0.027 0.000 0.413 12 E N 4.981 125.180 120.200 -0.002 0.000 2.357 12 E HA 0.110 4.479 4.350 0.032 0.000 0.264 12 E C -2.031 174.597 176.600 0.047 0.000 1.164 12 E CA -0.799 55.613 56.400 0.020 0.000 0.893 12 E CB 1.031 30.734 29.700 0.005 0.000 1.619 12 E HN -0.002 8.354 8.360 -0.006 0.000 0.464 13 H N 0.954 120.018 119.070 -0.009 0.000 2.887 13 H HA 0.218 4.770 4.556 -0.006 0.000 0.300 13 H C -0.278 175.047 175.328 -0.005 0.000 1.038 13 H CA -0.146 55.898 56.048 -0.007 0.000 1.352 13 H CB 0.596 30.355 29.762 -0.005 0.000 1.473 13 H HN 0.119 8.465 8.280 0.110 0.000 0.503 14 M N 5.505 124.932 119.600 -0.287 0.000 2.252 14 M HA -0.115 4.326 4.480 -0.064 0.000 0.321 14 M C 0.616 176.838 176.300 -0.130 0.000 1.070 14 M CA 0.484 55.687 55.300 -0.161 0.000 1.143 14 M CB 0.324 32.838 32.600 -0.142 0.000 1.498 14 M HN 0.251 8.340 8.290 -0.336 0.000 0.445 15 T N -2.262 112.288 114.554 -0.007 0.000 2.607 15 T HA -0.329 4.089 4.350 0.114 0.000 0.267 15 T C 0.993 175.701 174.700 0.012 0.000 1.049 15 T CA 2.946 65.072 62.100 0.043 0.000 1.162 15 T CB 0.084 68.970 68.868 0.029 0.000 0.863 15 T HN 0.078 8.312 8.240 -0.010 0.000 0.424 16 E N 2.380 122.566 120.200 -0.024 0.000 2.467 16 E HA -0.005 4.342 4.350 -0.006 0.000 0.321 16 E C -1.501 175.057 176.600 -0.070 0.000 1.388 16 E CA -0.568 55.815 56.400 -0.028 0.000 1.508 16 E CB -1.419 28.268 29.700 -0.022 0.000 1.250 16 E HN 0.214 8.558 8.360 -0.026 0.000 0.500 17 S N 1.286 116.921 115.700 -0.108 0.000 2.652 17 S HA 0.394 4.817 4.470 -0.077 0.000 0.273 17 S C -2.443 172.115 174.600 -0.070 0.000 1.172 17 S CA -2.661 55.453 58.200 -0.144 0.000 1.009 17 S CB 1.988 65.037 63.200 -0.252 0.000 1.094 17 S HN -0.302 7.903 8.310 -0.064 0.066 0.471 18 P HA 0.180 4.696 4.420 0.160 0.000 0.194 18 P C -0.496 176.869 177.300 0.108 0.000 1.105 18 P CA 0.555 63.711 63.100 0.093 0.000 0.797 18 P CB 0.381 32.114 31.700 0.055 0.000 0.687 19 D N -0.507 119.931 120.400 0.062 0.000 2.371 19 D HA -0.125 4.560 4.640 0.074 0.000 0.242 19 D C 1.487 177.807 176.300 0.034 0.000 1.218 19 D CA 0.378 54.411 54.000 0.056 0.000 0.945 19 D CB 1.131 41.956 40.800 0.041 0.000 1.137 19 D HN -0.113 8.285 8.370 0.046 0.000 0.464 20 c N 4.426 123.045 118.600 0.033 0.000 3.506 20 c HA 0.100 4.669 4.570 -0.002 0.000 0.578 20 c C 0.691 174.793 174.090 0.019 0.000 1.153 20 c CA -1.471 54.867 56.329 0.015 0.000 1.248 20 c CB -2.658 39.861 42.510 0.015 0.000 1.532 20 c HN 0.534 8.789 8.230 0.042 0.000 0.646 21 S N 2.378 118.090 115.700 0.019 0.000 3.308 21 S HA -0.462 4.075 4.470 0.027 -0.051 0.199 21 S C -0.315 174.308 174.600 0.038 0.000 0.439 21 S CA 1.505 59.720 58.200 0.025 0.000 1.361 21 S CB -0.749 62.462 63.200 0.017 0.000 0.698 21 S HN 0.076 8.295 8.310 0.013 0.100 0.278 22 R N -4.011 116.516 120.500 0.046 0.000 2.727 22 R HA -0.494 3.883 4.340 0.061 0.000 0.224 22 R C -0.225 176.129 176.300 0.090 0.000 0.789 22 R CA 0.987 57.129 56.100 0.069 0.000 0.532 22 R CB -2.853 27.495 30.300 0.079 0.000 1.130 22 R HN 0.209 8.848 8.270 0.040 -0.345 0.511 23 I N 0.275 120.883 120.570 0.064 0.000 2.349 23 I HA -0.231 3.988 4.170 0.082 0.000 0.302 23 I C -0.823 175.346 176.117 0.087 0.000 1.180 23 I CA -0.135 61.206 61.300 0.068 0.000 1.405 23 I CB -1.215 36.805 38.000 0.034 0.000 1.474 23 I HN 0.244 8.380 8.210 0.042 0.099 0.632 24 Y N 9.856 130.165 120.300 0.016 0.000 2.537 24 Y HA -0.206 4.357 4.550 0.022 0.000 0.339 24 Y C -0.717 175.194 175.900 0.019 0.000 1.066 24 Y CA 0.757 58.868 58.100 0.018 0.000 1.357 24 Y CB 0.503 38.971 38.460 0.014 0.000 1.175 24 Y HN -0.210 8.218 8.280 0.247 0.000 0.525 25 D N 7.151 127.558 120.400 0.012 0.000 2.634 25 D HA 0.278 4.998 4.640 0.135 0.000 0.236 25 D C -2.629 173.668 176.300 -0.005 0.000 1.323 25 D CA -1.810 52.223 54.000 0.055 0.000 0.884 25 D CB 1.554 42.379 40.800 0.042 0.000 1.496 25 D HN 0.428 8.656 8.370 -0.236 0.000 0.525 26 P HA 0.475 4.949 4.420 -0.048 -0.083 0.272 26 P C -1.451 175.871 177.300 0.038 0.000 1.230 26 P CA -0.663 62.439 63.100 0.002 0.000 0.788 26 P CB 1.232 32.952 31.700 0.034 0.000 0.949 27 V N -6.323 113.626 119.914 0.057 0.000 3.216 27 V HA 0.459 4.913 4.120 0.055 -0.302 0.302 27 V C -2.362 173.793 176.094 0.101 0.000 1.286 27 V CA -2.874 59.466 62.300 0.068 0.000 1.048 27 V CB 2.753 34.608 31.823 0.054 0.000 1.081 27 V HN 0.605 8.836 8.190 0.069 0.000 0.442 28 c N 1.857 120.510 118.600 0.088 0.000 2.273 28 c HA 0.513 5.271 4.570 0.123 -0.115 0.328 28 c C -0.054 174.104 174.090 0.113 0.000 1.275 28 c CA -2.009 54.382 56.329 0.102 0.000 1.704 28 c CB 0.374 42.923 42.510 0.066 0.000 2.326 28 c HN 0.424 8.694 8.230 0.066 0.000 0.517 29 G N 6.248 115.158 108.800 0.184 0.000 2.572 29 G HA2 0.337 4.474 3.960 0.037 0.000 0.261 29 G HA3 0.337 4.575 3.960 0.170 -0.176 0.261 29 G C 0.804 175.751 174.900 0.079 0.000 1.197 29 G CA -0.270 44.899 45.100 0.116 0.000 0.870 29 G HN 0.772 9.226 8.290 0.274 0.000 0.548 30 T N -0.664 113.910 114.554 0.035 0.000 2.929 30 T HA -0.340 4.030 4.350 0.032 0.000 0.271 30 T C 1.347 176.072 174.700 0.041 0.000 1.085 30 T CA 3.343 65.460 62.100 0.028 0.000 1.125 30 T CB -0.495 68.375 68.868 0.004 0.000 0.874 30 T HN 0.252 8.494 8.240 0.003 0.000 0.494 31 D N -1.213 119.226 120.400 0.064 0.000 2.312 31 D HA -0.204 4.467 4.640 0.051 0.000 0.211 31 D C 1.200 177.545 176.300 0.075 0.000 0.964 31 D CA 0.342 54.387 54.000 0.075 0.000 0.877 31 D CB -0.692 40.178 40.800 0.117 0.000 0.924 31 D HN -0.119 8.252 8.370 0.079 0.047 0.515 32 G N -0.243 108.609 108.800 0.086 0.000 2.157 32 G HA2 -0.407 3.651 3.960 0.060 0.000 0.239 32 G HA3 -0.407 3.579 3.960 0.043 0.000 0.239 32 G C -0.906 174.024 174.900 0.051 0.000 0.982 32 G CA 0.108 45.245 45.100 0.061 0.000 0.650 32 G HN -0.085 8.082 8.290 0.105 0.185 0.527 33 V N 1.234 121.191 119.914 0.071 0.000 2.617 33 V HA 0.167 4.258 4.120 -0.049 0.000 0.298 33 V C -0.395 175.676 176.094 -0.037 0.000 1.048 33 V CA -1.366 60.913 62.300 -0.034 0.000 0.964 33 V CB 1.421 33.163 31.823 -0.135 0.000 1.004 33 V HN -0.143 8.463 8.190 0.152 -0.325 0.466 34 T N 6.380 120.862 114.554 -0.121 0.000 2.907 34 T HA 0.215 4.758 4.350 0.045 -0.166 0.298 34 T C -0.532 173.986 174.700 -0.303 0.000 1.017 34 T CA 1.601 63.651 62.100 -0.083 0.000 1.118 34 T CB 0.442 69.272 68.868 -0.063 0.000 0.948 34 T HN 0.102 8.263 8.240 -0.133 0.000 0.531 35 Y N 5.175 125.453 120.300 -0.037 0.000 2.429 35 Y HA 0.219 4.734 4.550 -0.059 0.000 0.342 35 Y C 0.001 175.842 175.900 -0.098 0.000 1.004 35 Y CA -1.365 56.700 58.100 -0.059 0.000 1.075 35 Y CB 2.732 41.163 38.460 -0.048 0.000 1.214 35 Y HN 0.484 8.882 8.280 0.197 0.000 0.455 36 E N 2.687 122.852 120.200 -0.059 0.000 2.427 36 E HA -0.172 4.018 4.350 -0.267 0.000 0.196 36 E C -0.681 175.746 176.600 -0.287 0.000 1.028 36 E CA 1.787 58.031 56.400 -0.261 0.000 0.864 36 E CB 0.529 30.004 29.700 -0.375 0.000 0.813 36 E HN 0.382 8.717 8.360 -0.043 0.000 0.514 37 S N -5.860 109.775 115.700 -0.108 0.000 2.562 37 S HA 0.246 4.818 4.470 -0.081 -0.151 0.274 37 S C -0.469 174.121 174.600 -0.017 0.000 1.160 37 S CA -1.643 56.512 58.200 -0.076 0.000 0.933 37 S CB 2.053 65.204 63.200 -0.083 0.000 1.100 37 S HN -0.831 7.422 8.310 -0.007 0.053 0.468 38 E N 7.783 127.973 120.200 -0.016 0.000 2.097 38 E HA -0.416 3.915 4.350 -0.031 0.000 0.196 38 E C 0.899 177.476 176.600 -0.037 0.000 1.000 38 E CA 3.777 60.161 56.400 -0.026 0.000 0.804 38 E CB 0.114 29.802 29.700 -0.020 0.000 0.740 38 E HN 0.653 9.004 8.360 -0.015 0.000 0.454 39 c N 0.391 118.977 118.600 -0.025 0.000 2.386 39 c HA -0.376 4.179 4.570 -0.025 0.000 0.279 39 c C 1.984 176.064 174.090 -0.017 0.000 1.208 39 c CA 3.131 59.448 56.329 -0.020 0.000 1.747 39 c CB -1.578 40.926 42.510 -0.009 0.000 2.046 39 c HN -0.478 7.730 8.230 -0.020 0.010 0.453 40 K N -0.580 119.820 120.400 0.000 0.000 2.103 40 K HA -0.431 3.906 4.320 0.029 0.000 0.207 40 K C 2.170 178.785 176.600 0.026 0.000 1.048 40 K CA 3.364 59.670 56.287 0.032 0.000 0.930 40 K CB -0.683 31.847 32.500 0.051 0.000 0.716 40 K HN -0.302 7.878 8.250 -0.005 0.067 0.444 41 L N -0.046 121.150 121.223 -0.045 0.000 1.989 41 L HA -0.462 3.462 4.340 -0.694 0.000 0.211 41 L C 1.578 178.276 176.870 -0.287 0.000 1.071 41 L CA 3.427 58.048 54.840 -0.365 0.000 0.749 41 L CB -0.078 41.748 42.059 -0.390 0.000 0.890 41 L HN 0.168 8.306 8.230 -0.013 0.084 0.431 42 c N -0.983 117.523 118.600 -0.157 0.000 2.413 42 c HA -0.410 4.081 4.570 -0.132 0.000 0.276 42 c C 2.542 176.590 174.090 -0.070 0.000 1.236 42 c CA 4.613 60.878 56.329 -0.107 0.000 1.735 42 c CB -1.938 40.532 42.510 -0.067 0.000 2.031 42 c HN 0.091 8.249 8.230 -0.119 0.000 0.474 43 L N -0.927 120.274 121.223 -0.037 0.000 1.990 43 L HA -0.564 3.775 4.340 -0.001 0.000 0.213 43 L C 2.027 178.892 176.870 -0.008 0.000 1.072 43 L CA 3.534 58.370 54.840 -0.007 0.000 0.755 43 L CB -0.762 41.306 42.059 0.016 0.000 0.889 43 L HN 0.496 8.594 8.230 -0.035 0.111 0.432 44 A N -1.859 120.957 122.820 -0.006 0.000 1.902 44 A HA -0.380 4.123 4.320 0.045 -0.156 0.217 44 A C 1.887 179.453 177.584 -0.029 0.000 1.181 44 A CA 3.151 55.200 52.037 0.020 0.000 0.623 44 A CB -1.052 18.021 19.000 0.121 0.000 0.818 44 A HN 0.484 8.519 8.150 -0.011 0.107 0.443 45 R N -1.145 119.296 120.500 -0.098 0.000 2.091 45 R HA -0.351 3.938 4.340 -0.086 0.000 0.238 45 R C 2.506 178.778 176.300 -0.047 0.000 1.136 45 R CA 3.461 59.505 56.100 -0.092 0.000 0.959 45 R CB -0.003 30.219 30.300 -0.130 0.000 0.856 45 R HN 0.036 8.040 8.270 -0.147 0.178 0.437 46 I N -0.981 119.567 120.570 -0.036 0.000 2.202 46 I HA -0.385 3.773 4.170 -0.020 0.000 0.242 46 I C 1.683 177.794 176.117 -0.010 0.000 1.091 46 I CA 3.772 65.061 61.300 -0.019 0.000 1.368 46 I CB 0.075 38.068 38.000 -0.012 0.000 1.058 46 I HN 0.301 8.290 8.210 -0.042 0.196 0.410 47 E N -0.478 119.720 120.200 -0.004 0.000 2.051 47 E HA -0.291 4.060 4.350 0.001 0.000 0.192 47 E C 1.943 178.546 176.600 0.004 0.000 0.991 47 E CA 2.564 58.966 56.400 0.003 0.000 0.799 47 E CB -0.057 29.649 29.700 0.011 0.000 0.748 47 E HN 0.183 8.541 8.360 -0.004 0.000 0.449 48 N N -1.317 117.387 118.700 0.006 0.000 2.354 48 N HA -0.071 4.675 4.740 0.010 0.000 0.179 48 N C -0.689 174.821 175.510 -0.000 0.000 1.021 48 N CA 0.794 53.849 53.050 0.008 0.000 0.887 48 N CB 0.770 39.268 38.487 0.018 0.000 0.974 48 N HN -0.295 8.089 8.380 0.006 0.000 0.437 49 K N -4.325 116.070 120.400 -0.008 0.000 4.854 49 K HA -0.425 3.953 4.320 -0.017 -0.068 0.338 49 K C -1.698 174.894 176.600 -0.014 0.000 1.013 49 K CA 0.879 57.159 56.287 -0.012 0.000 1.072 49 K CB -2.928 29.567 32.500 -0.008 0.000 1.642 49 K HN -0.141 7.892 8.250 -0.011 0.211 0.426 50 Q N -0.012 119.774 119.800 -0.023 0.000 2.496 50 Q HA 0.194 4.524 4.340 -0.017 0.000 0.286 50 Q C -1.099 174.879 176.000 -0.036 0.000 1.103 50 Q CA -1.456 54.332 55.803 -0.024 0.000 0.813 50 Q CB 2.766 31.491 28.738 -0.021 0.000 1.444 50 Q HN -0.227 8.025 8.270 -0.030 0.000 0.443 51 D N 0.657 121.036 120.400 -0.034 0.000 3.133 51 D HA 0.128 4.741 4.640 -0.045 0.000 0.288 51 D C -1.032 175.239 176.300 -0.048 0.000 1.346 51 D CA -1.047 52.929 54.000 -0.040 0.000 0.934 51 D CB -0.740 40.041 40.800 -0.032 0.000 1.042 51 D HN 0.354 8.709 8.370 -0.026 0.000 0.506 52 I N -0.052 120.476 120.570 -0.070 0.000 2.692 52 I HA -0.166 3.970 4.170 -0.057 0.000 0.284 52 I C -0.607 175.459 176.117 -0.086 0.000 1.159 52 I CA 0.624 61.871 61.300 -0.088 0.000 1.423 52 I CB 0.617 38.516 38.000 -0.168 0.000 1.380 52 I HN -0.703 7.397 8.210 -0.079 0.063 0.580 53 Q N 4.577 124.338 119.800 -0.065 0.000 2.433 53 Q HA 0.388 4.688 4.340 -0.067 0.000 0.279 53 Q C -1.333 174.643 176.000 -0.041 0.000 1.105 53 Q CA -1.375 54.395 55.803 -0.055 0.000 0.815 53 Q CB 5.136 33.849 28.738 -0.041 0.000 1.403 53 Q HN 0.490 8.731 8.270 -0.049 0.000 0.435 54 I N 2.823 123.374 120.570 -0.031 0.000 2.436 54 I HA -0.205 4.100 4.170 -0.000 -0.135 0.289 54 I C 0.534 176.660 176.117 0.015 0.000 1.083 54 I CA 1.765 63.061 61.300 -0.006 0.000 1.372 54 I CB -0.447 37.550 38.000 -0.005 0.000 1.408 54 I HN 0.396 8.585 8.210 -0.034 0.000 0.516 55 V N 8.750 128.681 119.914 0.029 0.000 2.323 55 V HA -0.260 3.884 4.120 0.041 0.000 0.244 55 V C -0.318 175.805 176.094 0.048 0.000 1.041 55 V CA 3.322 65.646 62.300 0.041 0.000 1.025 55 V CB 0.444 32.294 31.823 0.044 0.000 0.656 55 V HN 0.903 9.114 8.190 0.034 0.000 0.451 56 K N -4.036 116.390 120.400 0.044 0.000 2.579 56 K HA 0.152 4.497 4.320 0.042 0.000 0.284 56 K C -2.629 173.994 176.600 0.039 0.000 0.990 56 K CA -1.732 54.580 56.287 0.042 0.000 0.880 56 K CB 1.761 34.285 32.500 0.041 0.000 1.488 56 K HN -0.894 7.383 8.250 0.044 0.000 0.425 57 D N 0.248 120.670 120.400 0.036 0.000 2.414 57 D HA -0.234 4.427 4.640 0.035 0.000 0.242 57 D C 0.752 177.076 176.300 0.040 0.000 1.129 57 D CA 2.542 56.564 54.000 0.036 0.000 0.885 57 D CB -0.006 40.814 40.800 0.032 0.000 1.198 57 D HN 0.158 8.549 8.370 0.035 0.000 0.437 58 G N 2.036 110.863 108.800 0.045 0.000 2.855 58 G HA2 -0.406 3.661 3.960 0.058 0.000 0.352 58 G HA3 -0.406 3.583 3.960 0.047 0.000 0.352 58 G C -0.647 174.282 174.900 0.047 0.000 1.415 58 G CA -0.820 44.310 45.100 0.050 0.000 0.871 58 G HN 0.004 8.254 8.290 0.045 0.067 0.543 59 E N -1.102 119.126 120.200 0.045 0.000 2.409 59 E HA -0.243 4.130 4.350 0.037 0.000 0.257 59 E C 0.725 177.345 176.600 0.033 0.000 1.150 59 E CA 0.650 57.073 56.400 0.038 0.000 0.942 59 E CB 0.721 30.442 29.700 0.035 0.000 0.979 59 E HN 0.072 8.462 8.360 0.050 0.000 0.447 60 c N 0.000 118.617 118.600 0.028 0.000 2.653 60 c HA 0.000 4.591 4.570 0.034 0.000 0.325 60 c CA 0.000 56.346 56.329 0.027 0.000 1.963 60 c CB 0.000 42.523 42.510 0.023 0.000 2.134 60 c HN 0.000 8.243 8.230 0.022 0.000 0.568