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 1rof_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVRVDADAC IGCGVCENLc PDVFQLGDDG KAKVLQPETD LPcAKDAADS DATA SEQUENCE CPTGAISVEE 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 4.489 4.480 0.016 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 K N -0.605 119.788 120.400 -0.013 0.000 3.513 2 K HA 0.183 4.604 4.320 -0.004 -0.103 0.164 2 K C -1.513 175.069 176.600 -0.029 0.000 1.041 2 K CA -0.204 56.070 56.287 -0.022 0.000 0.761 2 K CB 0.394 32.860 32.500 -0.056 0.000 0.811 2 K HN -0.376 7.863 8.250 -0.019 0.000 0.510 3 V N -0.805 119.098 119.914 -0.018 0.000 2.878 3 V HA -0.040 4.064 4.120 -0.026 0.000 0.250 3 V C -0.345 175.741 176.094 -0.014 0.000 1.075 3 V CA 0.018 62.306 62.300 -0.019 0.000 1.096 3 V CB 0.056 31.871 31.823 -0.014 0.000 0.724 3 V HN 0.224 8.408 8.190 -0.011 0.000 0.467 4 R N 1.914 122.409 120.500 -0.008 0.000 2.204 4 R HA 0.109 4.445 4.340 -0.006 0.000 0.341 4 R C -1.938 174.360 176.300 -0.004 0.000 1.035 4 R CA -1.385 54.712 56.100 -0.005 0.000 0.887 4 R CB -0.409 29.890 30.300 -0.001 0.000 1.114 4 R HN -0.795 7.471 8.270 -0.006 0.000 0.473 5 V N 6.161 126.072 119.914 -0.006 0.000 2.481 5 V HA 0.547 4.939 4.120 -0.000 -0.273 0.286 5 V C -1.103 174.992 176.094 0.002 0.000 1.042 5 V CA -2.152 60.146 62.300 -0.003 0.000 0.928 5 V CB 2.780 34.597 31.823 -0.009 0.000 0.986 5 V HN 0.203 8.388 8.190 -0.008 0.000 0.462 6 D N 8.208 128.612 120.400 0.006 0.000 2.427 6 D HA 0.164 4.807 4.640 0.005 0.000 0.226 6 D C -0.728 175.577 176.300 0.008 0.000 1.076 6 D CA -1.162 52.842 54.000 0.007 0.000 0.849 6 D CB 1.149 41.955 40.800 0.010 0.000 1.052 6 D HN -0.329 7.941 8.370 0.010 0.105 0.515 7 A N 6.192 129.015 122.820 0.006 0.000 1.844 7 A HA -0.177 4.147 4.320 0.008 0.000 0.212 7 A C 0.233 177.821 177.584 0.006 0.000 1.221 7 A CA 2.333 54.374 52.037 0.006 0.000 0.607 7 A CB -0.048 18.954 19.000 0.003 0.000 0.878 7 A HN 0.349 8.501 8.150 0.004 0.000 0.451 8 D N -2.842 117.561 120.400 0.005 0.000 2.254 8 D HA -0.320 4.323 4.640 0.005 0.000 0.201 8 D C 0.970 177.274 176.300 0.006 0.000 0.998 8 D CA 2.254 56.257 54.000 0.005 0.000 0.885 8 D CB -1.315 39.487 40.800 0.004 0.000 0.915 8 D HN 0.227 8.599 8.370 0.004 0.000 0.460 9 A N -0.963 121.862 122.820 0.007 0.000 1.874 9 A HA -0.048 4.277 4.320 0.008 0.000 0.214 9 A C 0.568 178.158 177.584 0.010 0.000 1.189 9 A CA 0.910 52.952 52.037 0.009 0.000 0.615 9 A CB 0.026 19.032 19.000 0.010 0.000 0.830 9 A HN -0.586 7.702 8.150 0.007 -0.134 0.443 10 C N -1.259 118.049 119.300 0.012 0.000 2.568 10 C HA -0.193 4.278 4.460 0.018 0.000 0.401 10 C C -0.548 174.449 174.990 0.012 0.000 1.338 10 C CA 1.574 60.601 59.018 0.015 0.000 1.721 10 C CB -0.467 27.283 27.740 0.017 0.000 2.624 10 C HN -0.699 7.475 8.230 0.012 0.064 0.614 11 I N 5.860 126.438 120.570 0.012 0.000 3.241 11 I HA 0.087 4.262 4.170 0.009 0.000 0.333 11 I C -0.844 175.279 176.117 0.010 0.000 1.534 11 I CA -1.492 59.814 61.300 0.010 0.000 0.979 11 I CB 0.826 38.831 38.000 0.008 0.000 1.497 11 I HN 0.194 8.412 8.210 0.015 0.000 0.530 12 G N 1.243 110.050 108.800 0.012 0.000 2.247 12 G HA2 -0.395 3.574 3.960 0.015 0.000 0.265 12 G HA3 -0.395 3.572 3.960 0.010 0.000 0.265 12 G C 0.082 174.989 174.900 0.011 0.000 0.861 12 G CA 1.559 46.666 45.100 0.012 0.000 1.289 12 G HN -0.390 7.908 8.290 0.013 0.000 0.403 13 C N -1.086 118.221 119.300 0.013 0.000 2.406 13 C HA 0.189 4.653 4.460 0.007 0.000 0.343 13 C C 1.231 176.226 174.990 0.009 0.000 1.397 13 C CA -0.555 58.469 59.018 0.009 0.000 2.069 13 C CB 1.184 28.929 27.740 0.008 0.000 2.374 13 C HN 0.402 8.641 8.230 0.016 0.000 0.545 14 G N 1.469 110.277 108.800 0.014 0.000 2.327 14 G HA2 -0.231 3.741 3.960 0.020 0.000 0.159 14 G HA3 -0.231 3.735 3.960 0.009 0.000 0.159 14 G C -0.901 174.003 174.900 0.007 0.000 1.056 14 G CA 0.154 45.262 45.100 0.013 0.000 0.751 14 G HN -0.253 8.048 8.290 0.018 0.000 0.488 15 V N -2.082 117.839 119.914 0.011 0.000 3.643 15 V HA 0.066 4.173 4.120 -0.021 0.000 0.280 15 V C 0.481 176.569 176.094 -0.010 0.000 1.351 15 V CA 0.669 62.964 62.300 -0.008 0.000 1.073 15 V CB 0.858 32.676 31.823 -0.008 0.000 0.863 15 V HN -0.238 7.965 8.190 0.021 0.000 0.436 16 C N -3.953 115.373 119.300 0.043 0.000 2.519 16 C HA 0.015 4.519 4.460 0.073 0.000 0.297 16 C C 0.889 175.957 174.990 0.128 0.000 1.414 16 C CA 0.501 59.596 59.018 0.128 0.000 1.893 16 C CB 0.416 28.289 27.740 0.221 0.000 2.134 16 C HN 0.141 8.353 8.230 0.048 0.046 0.580 17 E N 2.713 122.972 120.200 0.098 0.000 2.136 17 E HA -0.510 4.059 4.350 0.106 -0.156 0.202 17 E C 0.078 176.709 176.600 0.050 0.000 1.019 17 E CA 2.642 59.089 56.400 0.080 0.000 0.819 17 E CB -1.076 28.653 29.700 0.048 0.000 0.739 17 E HN 0.343 8.752 8.360 0.083 0.000 0.458 18 N N -3.179 115.530 118.700 0.015 0.000 2.106 18 N HA -0.234 4.503 4.740 -0.004 0.000 0.188 18 N C 1.235 176.715 175.510 -0.050 0.000 1.029 18 N CA 1.852 54.892 53.050 -0.015 0.000 0.848 18 N CB -0.865 37.605 38.487 -0.029 0.000 1.007 18 N HN -0.200 8.179 8.380 0.014 0.009 0.423 19 L N -0.891 120.261 121.223 -0.118 0.000 1.934 19 L HA -0.307 3.863 4.340 -0.282 0.000 0.227 19 L C 0.173 176.950 176.870 -0.156 0.000 1.084 19 L CA 2.782 57.441 54.840 -0.300 0.000 0.790 19 L CB 0.159 41.758 42.059 -0.766 0.000 0.896 19 L HN -0.668 7.427 8.230 -0.098 0.077 0.437 20 c N -5.133 113.513 118.600 0.076 0.000 2.891 20 c HA 0.335 4.992 4.570 0.145 0.000 0.342 20 c C -2.468 171.836 174.090 0.356 0.000 1.126 20 c CA -1.870 54.639 56.329 0.301 0.000 1.322 20 c CB 1.960 44.773 42.510 0.507 0.000 1.763 20 c HN -0.412 7.913 8.230 0.160 0.000 0.491 21 P HA -0.008 4.535 4.420 0.101 -0.063 0.226 21 P C -1.010 176.327 177.300 0.062 0.000 1.153 21 P CA 1.258 64.419 63.100 0.103 0.000 0.777 21 P CB 0.448 32.186 31.700 0.063 0.000 0.794 22 D N -3.047 117.391 120.400 0.064 0.000 2.078 22 D HA -0.253 4.376 4.640 -0.018 0.000 0.193 22 D C 0.346 176.565 176.300 -0.135 0.000 0.990 22 D CA 3.206 57.191 54.000 -0.026 0.000 0.827 22 D CB -0.119 40.670 40.800 -0.017 0.000 0.975 22 D HN -0.076 8.316 8.370 0.133 0.057 0.451 23 V N -4.650 115.066 119.914 -0.329 0.000 3.473 23 V HA 0.056 4.098 4.120 -0.289 -0.095 0.253 23 V C -1.565 174.240 176.094 -0.482 0.000 1.340 23 V CA 0.441 62.439 62.300 -0.502 0.000 1.103 23 V CB 1.801 33.154 31.823 -0.783 0.000 0.881 23 V HN -0.391 7.581 8.190 -0.363 0.000 0.451 24 F N 0.915 120.865 119.950 -0.000 0.000 2.334 24 F HA 0.287 4.814 4.527 -0.000 0.000 0.365 24 F C -1.367 174.433 175.800 -0.000 0.000 1.124 24 F CA -1.075 56.925 58.000 -0.000 0.000 1.166 24 F CB -1.938 37.062 39.000 -0.000 0.000 1.355 24 F HN -0.646 7.421 8.300 -0.389 0.000 0.532 25 Q N 1.549 121.423 119.800 0.123 0.000 3.111 25 Q HA 0.327 4.786 4.340 0.096 -0.061 0.372 25 Q C -1.762 174.271 176.000 0.054 0.000 0.781 25 Q CA -1.288 54.564 55.803 0.081 0.000 0.866 25 Q CB 4.800 33.567 28.738 0.047 0.000 1.351 25 Q HN -0.329 7.987 8.270 0.076 0.000 0.453 26 L N -6.816 114.428 121.223 0.035 0.000 2.654 26 L HA 0.439 4.794 4.340 0.025 0.000 0.257 26 L C -1.361 175.518 176.870 0.015 0.000 1.093 26 L CA -1.000 53.855 54.840 0.025 0.000 0.903 26 L CB 2.218 44.292 42.059 0.025 0.000 1.520 26 L HN -0.059 8.190 8.230 0.031 0.000 0.402 27 G N -1.784 107.022 108.800 0.012 0.000 3.217 27 G HA2 0.252 4.216 3.960 0.007 0.000 0.213 27 G HA3 0.252 4.215 3.960 0.005 0.000 0.213 27 G C -1.496 173.409 174.900 0.007 0.000 1.294 27 G CA -0.214 44.891 45.100 0.007 0.000 0.987 27 G HN -0.068 8.230 8.290 0.012 0.000 0.584 28 D N -1.676 118.727 120.400 0.005 0.000 2.324 28 D HA 0.019 4.663 4.640 0.006 0.000 0.212 28 D C 0.684 176.987 176.300 0.005 0.000 0.984 28 D CA 1.622 55.625 54.000 0.005 0.000 0.885 28 D CB 0.891 41.693 40.800 0.004 0.000 0.996 28 D HN 0.185 8.558 8.370 0.004 0.000 0.505 29 D N -1.858 118.545 120.400 0.004 0.000 2.351 29 D HA -0.130 4.512 4.640 0.003 0.000 0.216 29 D C 1.239 177.542 176.300 0.005 0.000 0.968 29 D CA 0.213 54.215 54.000 0.004 0.000 0.899 29 D CB -0.008 40.794 40.800 0.003 0.000 0.907 29 D HN -0.166 8.206 8.370 0.004 0.000 0.514 30 G N -0.563 108.240 108.800 0.006 0.000 2.490 30 G HA2 -0.380 3.585 3.960 0.008 0.000 0.214 30 G HA3 -0.380 3.584 3.960 0.007 0.000 0.214 30 G C -0.755 174.150 174.900 0.009 0.000 1.151 30 G CA -0.388 44.717 45.100 0.007 0.000 0.684 30 G HN -0.278 7.944 8.290 0.006 0.072 0.518 31 K N 4.232 124.637 120.400 0.007 0.000 2.441 31 K HA -0.309 4.017 4.320 0.009 0.000 0.273 31 K C -1.116 175.490 176.600 0.011 0.000 1.090 31 K CA 0.568 56.860 56.287 0.008 0.000 1.158 31 K CB 0.126 32.629 32.500 0.006 0.000 0.847 31 K HN -0.305 7.936 8.250 0.006 0.012 0.483 32 A N 8.297 131.126 122.820 0.015 0.000 2.774 32 A HA 0.195 4.527 4.320 0.020 0.000 0.326 32 A C -1.176 176.421 177.584 0.021 0.000 1.478 32 A CA -0.999 51.051 52.037 0.021 0.000 1.099 32 A CB -0.172 18.844 19.000 0.028 0.000 1.148 32 A HN 0.194 8.353 8.150 0.014 0.000 0.519 33 K N 2.298 122.706 120.400 0.014 0.000 2.502 33 K HA 0.228 4.555 4.320 0.012 0.000 0.256 33 K C -1.494 175.107 176.600 0.000 0.000 1.053 33 K CA -1.959 54.333 56.287 0.008 0.000 1.002 33 K CB 1.311 33.811 32.500 0.000 0.000 1.384 33 K HN -0.695 7.562 8.250 0.010 0.000 0.537 34 V N 0.074 119.979 119.914 -0.016 0.000 2.649 34 V HA -0.053 4.034 4.120 -0.056 0.000 0.292 34 V C 0.204 176.265 176.094 -0.055 0.000 1.055 34 V CA -0.189 62.082 62.300 -0.048 0.000 1.023 34 V CB 0.636 32.422 31.823 -0.062 0.000 0.992 34 V HN -0.124 8.058 8.190 -0.013 0.000 0.480 35 L N 5.307 126.482 121.223 -0.081 0.000 2.467 35 L HA 0.404 4.716 4.340 -0.045 0.000 0.213 35 L C -0.525 176.295 176.870 -0.084 0.000 1.053 35 L CA 0.574 55.374 54.840 -0.066 0.000 0.847 35 L CB 1.501 43.526 42.059 -0.056 0.000 1.075 35 L HN 0.193 8.352 8.230 -0.117 0.000 0.479 36 Q N -0.539 119.182 119.800 -0.133 0.000 2.282 36 Q HA 0.346 4.630 4.340 -0.093 0.000 0.260 36 Q C -1.747 174.177 176.000 -0.127 0.000 0.964 36 Q CA -2.658 53.065 55.803 -0.132 0.000 0.880 36 Q CB 1.762 30.395 28.738 -0.176 0.000 1.286 36 Q HN -0.622 7.542 8.270 -0.177 0.000 0.445 37 P HA 0.038 4.419 4.420 -0.065 0.000 0.209 37 P C 0.051 177.309 177.300 -0.069 0.000 1.201 37 P CA 1.264 64.323 63.100 -0.068 0.000 0.911 37 P CB 0.750 32.422 31.700 -0.046 0.000 0.758 38 E N -0.997 119.168 120.200 -0.057 0.000 2.392 38 E HA -0.038 4.287 4.350 -0.041 0.000 0.307 38 E C -1.250 175.314 176.600 -0.060 0.000 1.505 38 E CA -0.722 55.650 56.400 -0.047 0.000 1.716 38 E CB -2.097 27.584 29.700 -0.030 0.000 1.450 38 E HN 0.084 8.413 8.360 -0.052 0.000 0.484 39 T N 2.021 116.515 114.554 -0.100 0.000 2.734 39 T HA -0.203 4.075 4.350 -0.121 0.000 0.269 39 T C -0.005 174.668 174.700 -0.045 0.000 0.964 39 T CA 1.280 63.304 62.100 -0.127 0.000 1.226 39 T CB -0.111 68.585 68.868 -0.287 0.000 0.910 39 T HN -0.404 7.696 8.240 -0.115 0.071 0.534 40 D N 8.429 128.818 120.400 -0.019 0.000 2.333 40 D HA -0.013 4.636 4.640 0.015 0.000 0.208 40 D C -0.560 175.763 176.300 0.039 0.000 0.984 40 D CA 0.082 54.089 54.000 0.011 0.000 0.873 40 D CB 0.279 41.082 40.800 0.005 0.000 0.935 40 D HN 0.004 8.357 8.370 -0.029 0.000 0.521 41 L N -4.082 117.170 121.223 0.049 0.000 2.510 41 L HA -0.038 4.340 4.340 0.064 0.000 0.300 41 L C -0.254 176.686 176.870 0.117 0.000 1.283 41 L CA -0.542 54.352 54.840 0.090 0.000 0.834 41 L CB -1.227 40.916 42.059 0.140 0.000 1.085 41 L HN -0.771 7.432 8.230 0.020 0.039 0.545 42 P HA 0.125 4.583 4.420 0.064 0.000 0.249 42 P C -0.480 176.861 177.300 0.069 0.000 1.229 42 P CA 0.609 63.751 63.100 0.070 0.000 0.788 42 P CB -0.305 31.419 31.700 0.040 0.000 1.072 43 c N -4.776 113.902 118.600 0.130 0.000 2.696 43 c HA 0.166 4.675 4.570 -0.102 0.000 0.264 43 c C 0.989 175.007 174.090 -0.121 0.000 1.288 43 c CA -0.390 55.916 56.329 -0.039 0.000 1.717 43 c CB -2.011 40.446 42.510 -0.089 0.000 1.893 43 c HN 0.323 8.598 8.230 0.217 0.085 0.577 44 A N 0.594 123.657 122.820 0.405 0.000 2.195 44 A HA -0.120 4.461 4.320 0.435 0.000 0.210 44 A C 1.243 178.934 177.584 0.178 0.000 1.165 44 A CA 2.184 54.530 52.037 0.515 0.000 0.806 44 A CB -0.362 19.001 19.000 0.605 0.000 0.847 44 A HN -0.435 7.921 8.150 0.410 0.040 0.482 45 K N -0.854 119.603 120.400 0.096 0.000 2.026 45 K HA -0.329 4.025 4.320 0.056 0.000 0.208 45 K C 1.815 178.422 176.600 0.012 0.000 1.048 45 K CA 3.555 59.870 56.287 0.047 0.000 0.929 45 K CB -0.230 32.288 32.500 0.030 0.000 0.713 45 K HN 0.092 8.356 8.250 0.100 0.045 0.439 46 D N -2.138 118.244 120.400 -0.031 0.000 2.194 46 D HA -0.078 4.540 4.640 -0.037 0.000 0.204 46 D C 1.406 177.658 176.300 -0.081 0.000 0.964 46 D CA 2.935 56.898 54.000 -0.061 0.000 0.846 46 D CB 0.233 40.977 40.800 -0.093 0.000 0.962 46 D HN -0.149 8.197 8.370 -0.040 -0.001 0.490 47 A N -0.564 122.178 122.820 -0.131 0.000 1.997 47 A HA -0.412 3.795 4.320 -0.189 0.000 0.221 47 A C 1.600 179.192 177.584 0.013 0.000 1.172 47 A CA 2.937 54.907 52.037 -0.112 0.000 0.645 47 A CB -0.627 18.367 19.000 -0.009 0.000 0.813 47 A HN -0.555 7.421 8.150 -0.159 0.078 0.454 48 A N -2.855 119.988 122.820 0.038 0.000 1.883 48 A HA -0.281 4.071 4.320 0.054 0.000 0.217 48 A C 1.186 178.778 177.584 0.015 0.000 1.186 48 A CA 2.738 54.798 52.037 0.039 0.000 0.624 48 A CB -0.518 18.504 19.000 0.037 0.000 0.822 48 A HN -0.522 7.633 8.150 0.042 0.019 0.444 49 D N -4.092 116.307 120.400 -0.002 0.000 2.340 49 D HA 0.018 4.657 4.640 -0.002 0.000 0.220 49 D C 0.416 176.705 176.300 -0.017 0.000 1.039 49 D CA 1.418 55.413 54.000 -0.008 0.000 0.866 49 D CB 0.450 41.243 40.800 -0.012 0.000 0.913 49 D HN -0.381 7.896 8.370 -0.007 0.089 0.523 50 S N -0.024 115.661 115.700 -0.026 0.000 2.783 50 S HA 0.043 4.494 4.470 -0.033 0.000 0.205 50 S C -0.643 173.948 174.600 -0.015 0.000 0.910 50 S CA 0.788 58.966 58.200 -0.036 0.000 0.861 50 S CB 1.390 64.543 63.200 -0.078 0.000 0.830 50 S HN -0.541 7.525 8.310 -0.023 0.231 0.630 51 C N 5.619 124.918 119.300 -0.002 0.000 2.271 51 C HA -0.077 4.394 4.460 0.020 0.000 0.397 51 C C 0.276 175.276 174.990 0.017 0.000 1.533 51 C CA -0.499 58.533 59.018 0.023 0.000 1.433 51 C CB -0.517 27.258 27.740 0.058 0.000 2.511 51 C HN -0.284 7.940 8.230 -0.010 0.000 0.610 52 P HA -0.026 4.399 4.420 0.007 0.000 0.231 52 P C -0.028 177.280 177.300 0.014 0.000 1.168 52 P CA 1.732 64.838 63.100 0.010 0.000 0.779 52 P CB -0.099 31.605 31.700 0.007 0.000 0.844 53 T N -1.395 113.170 114.554 0.019 0.000 3.144 53 T HA 0.041 4.400 4.350 0.015 0.000 0.249 53 T C -0.061 174.652 174.700 0.021 0.000 1.089 53 T CA -1.509 60.602 62.100 0.019 0.000 0.989 53 T CB -0.085 68.795 68.868 0.020 0.000 0.992 53 T HN -0.712 7.496 8.240 0.023 0.047 0.540 54 G N 0.777 109.592 108.800 0.025 0.000 2.451 54 G HA2 -0.327 3.653 3.960 0.033 0.000 0.296 54 G HA3 -0.327 3.645 3.960 0.021 0.000 0.296 54 G C -0.111 174.805 174.900 0.027 0.000 0.922 54 G CA 1.050 46.166 45.100 0.027 0.000 1.074 54 G HN -0.691 7.438 8.290 0.024 0.176 0.509 55 A N -1.422 121.418 122.820 0.032 0.000 2.095 55 A HA -0.035 4.296 4.320 0.019 0.000 0.212 55 A C -0.465 177.135 177.584 0.027 0.000 1.162 55 A CA 0.805 52.857 52.037 0.026 0.000 0.753 55 A CB 1.288 20.303 19.000 0.026 0.000 0.840 55 A HN -0.488 7.681 8.150 0.039 0.004 0.468 56 I N -6.460 114.136 120.570 0.043 0.000 2.243 56 I HA 0.026 4.205 4.170 0.014 0.000 0.297 56 I C -1.417 174.720 176.117 0.033 0.000 1.161 56 I CA -0.826 60.497 61.300 0.038 0.000 1.298 56 I CB -1.574 36.474 38.000 0.081 0.000 1.475 56 I HN -0.763 7.482 8.210 0.058 0.000 0.561 57 S N 5.571 121.281 115.700 0.017 0.000 2.525 57 S HA 0.057 4.540 4.470 0.022 0.000 0.278 57 S C -1.211 173.396 174.600 0.011 0.000 1.234 57 S CA -1.051 57.159 58.200 0.016 0.000 1.058 57 S CB 2.161 65.367 63.200 0.010 0.000 0.983 57 S HN 0.111 8.427 8.310 0.010 0.000 0.495 58 V N 5.896 125.819 119.914 0.014 0.000 2.356 58 V HA 0.068 4.226 4.120 0.007 -0.034 0.258 58 V C -0.919 175.179 176.094 0.006 0.000 1.065 58 V CA -0.420 61.887 62.300 0.011 0.000 0.935 58 V CB 0.340 32.173 31.823 0.017 0.000 1.061 58 V HN 0.467 8.668 8.190 0.018 0.000 0.484 59 E N 8.025 128.226 120.200 0.001 0.000 2.723 59 E HA 0.060 4.411 4.350 0.002 0.000 0.219 59 E C -1.229 175.370 176.600 -0.001 0.000 1.060 59 E CA -0.962 55.438 56.400 -0.000 0.000 1.291 59 E CB 0.365 30.064 29.700 -0.002 0.000 1.265 59 E HN 0.213 8.572 8.360 -0.001 0.000 0.438 60 E N 0.000 120.200 120.200 0.000 0.000 2.725 60 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 60 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 60 E CB 0.000 29.701 29.700 0.001 0.000 0.812 60 E HN 0.000 8.268 8.360 0.003 0.093 0.440