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 2krn_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSMGRQCKVL FDYSPQNEDE LELIVGDVID VIEEVEEGWW SGTLNNKLGL DATA SEQUENCE FPSNFVKELE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.938 3.960 -0.037 0.000 0.244 1 G C 0.000 174.868 174.900 -0.054 0.000 0.946 1 G CA 0.000 45.072 45.100 -0.046 0.000 0.502 2 S N 2.002 117.657 115.700 -0.075 0.000 2.524 2 S HA 0.132 4.564 4.470 -0.064 0.000 0.215 2 S C 0.071 174.631 174.600 -0.066 0.000 0.986 2 S CA 0.087 58.238 58.200 -0.081 0.000 0.911 2 S CB 0.655 63.778 63.200 -0.130 0.000 0.805 2 S HN -0.142 8.350 8.310 -0.088 -0.235 0.501 3 M N -0.413 119.154 119.600 -0.056 0.000 2.537 3 M HA -0.193 4.268 4.480 -0.032 0.000 0.205 3 M C -0.108 176.167 176.300 -0.042 0.000 0.450 3 M CA 0.076 55.353 55.300 -0.038 0.000 0.553 3 M CB -2.506 30.080 32.600 -0.024 0.000 2.046 3 M HN -0.015 8.185 8.290 -0.057 0.055 0.797 4 G N 0.128 108.885 108.800 -0.072 0.000 2.414 4 G HA2 -0.114 3.905 3.960 -0.095 0.000 0.236 4 G HA3 -0.114 3.755 3.960 -0.152 0.000 0.236 4 G C -0.917 173.969 174.900 -0.022 0.000 1.293 4 G CA -0.219 44.827 45.100 -0.090 0.000 0.869 4 G HN 0.062 8.299 8.290 -0.086 0.002 0.556 5 R N 2.380 122.889 120.500 0.016 0.000 2.643 5 R HA 0.283 4.649 4.340 0.044 0.000 0.272 5 R C -0.190 176.181 176.300 0.119 0.000 0.995 5 R CA -2.412 53.724 56.100 0.060 0.000 1.032 5 R CB 1.945 32.283 30.300 0.063 0.000 1.126 5 R HN 0.505 9.242 8.270 0.012 -0.460 0.505 6 Q N 0.500 120.366 119.800 0.111 0.000 2.364 6 Q HA -0.095 4.422 4.340 0.175 -0.071 0.267 6 Q C -0.351 175.749 176.000 0.166 0.000 0.999 6 Q CA 1.366 57.252 55.803 0.137 0.000 0.886 6 Q CB 0.659 29.447 28.738 0.083 0.000 1.243 6 Q HN 0.222 8.539 8.270 0.080 0.000 0.415 7 C N -0.203 119.222 119.300 0.208 0.000 2.351 7 C HA 0.701 5.409 4.460 0.166 -0.148 0.326 7 C C -1.055 173.970 174.990 0.059 0.000 1.272 7 C CA -3.263 55.864 59.018 0.182 0.000 1.650 7 C CB 2.187 30.113 27.740 0.309 0.000 2.257 7 C HN 0.207 8.569 8.230 0.220 0.000 0.505 8 K N 3.859 124.278 120.400 0.032 0.000 2.118 8 K HA 0.367 4.782 4.320 -0.022 -0.109 0.267 8 K C -1.123 175.461 176.600 -0.027 0.000 0.991 8 K CA -1.029 55.252 56.287 -0.010 0.000 0.916 8 K CB 2.362 34.855 32.500 -0.012 0.000 1.041 8 K HN -0.099 8.180 8.250 0.048 0.000 0.455 9 V N 4.066 123.952 119.914 -0.047 0.000 2.389 9 V HA -0.069 4.049 4.120 -0.003 0.000 0.264 9 V C -0.267 175.790 176.094 -0.061 0.000 1.049 9 V CA 0.648 62.928 62.300 -0.034 0.000 0.932 9 V CB -1.365 30.433 31.823 -0.042 0.000 1.011 9 V HN 0.703 8.862 8.190 -0.052 0.000 0.475 10 L N 8.374 129.552 121.223 -0.075 0.000 2.425 10 L HA 0.085 4.243 4.340 -0.304 0.000 0.215 10 L C 0.079 176.624 176.870 -0.542 0.000 1.065 10 L CA 1.941 56.573 54.840 -0.346 0.000 0.842 10 L CB 1.135 42.921 42.059 -0.456 0.000 1.033 10 L HN 0.529 8.780 8.230 0.034 0.000 0.474 11 F N -2.545 117.478 119.950 0.122 0.000 2.598 11 F HA 0.164 4.772 4.527 0.136 0.000 0.327 11 F C -1.212 174.732 175.800 0.240 0.000 1.057 11 F CA -1.516 56.611 58.000 0.212 0.000 0.957 11 F CB 3.081 42.253 39.000 0.287 0.000 1.278 11 F HN -0.521 7.942 8.300 0.271 0.000 0.484 12 D N -0.733 119.902 120.400 0.392 0.000 2.308 12 D HA -0.091 4.609 4.640 0.101 0.000 0.251 12 D C -1.261 175.057 176.300 0.030 0.000 1.127 12 D CA 0.716 54.816 54.000 0.167 0.000 0.876 12 D CB 0.532 41.402 40.800 0.118 0.000 1.176 12 D HN 0.043 8.694 8.370 0.467 0.000 0.446 13 Y N 6.166 126.291 120.300 -0.292 0.000 2.327 13 Y HA 0.198 4.347 4.550 -0.668 0.000 0.325 13 Y C -1.931 173.818 175.900 -0.252 0.000 0.999 13 Y CA -0.924 56.849 58.100 -0.545 0.000 1.195 13 Y CB 2.421 40.368 38.460 -0.855 0.000 1.132 13 Y HN -0.424 7.850 8.280 -0.010 0.000 0.455 14 S N 9.491 124.825 115.700 -0.611 0.000 2.399 14 S HA 0.277 4.542 4.470 -0.343 0.000 0.301 14 S C -2.148 171.958 174.600 -0.822 0.000 1.093 14 S CA -2.780 55.120 58.200 -0.502 0.000 1.077 14 S CB -0.126 62.911 63.200 -0.272 0.000 0.980 14 S HN 0.173 8.162 8.310 -0.534 0.000 0.494 15 P HA 0.112 4.157 4.420 -0.815 -0.113 0.269 15 P C -0.919 176.243 177.300 -0.229 0.000 1.209 15 P CA -0.054 62.756 63.100 -0.483 0.000 0.776 15 P CB 0.744 32.387 31.700 -0.096 0.000 0.876 16 Q N 0.479 120.230 119.800 -0.082 0.000 2.250 16 Q HA -0.089 4.223 4.340 -0.047 0.000 0.200 16 Q C -0.525 175.474 176.000 -0.002 0.000 0.941 16 Q CA 0.902 56.697 55.803 -0.015 0.000 0.872 16 Q CB 0.624 29.405 28.738 0.071 0.000 0.965 16 Q HN 0.683 9.455 8.270 0.021 -0.489 0.480 17 N N -2.624 116.087 118.700 0.017 0.000 2.321 17 N HA 0.165 4.901 4.740 -0.006 0.000 0.290 17 N C -0.815 174.705 175.510 0.017 0.000 1.212 17 N CA -0.711 52.342 53.050 0.004 0.000 0.767 17 N CB 2.644 41.120 38.487 -0.017 0.000 1.494 17 N HN -0.939 7.717 8.380 0.053 -0.244 0.479 18 E N -0.868 119.337 120.200 0.008 0.000 2.481 18 E HA -0.129 4.235 4.350 0.024 0.000 0.195 18 E C -0.257 176.365 176.600 0.037 0.000 1.047 18 E CA 1.827 58.239 56.400 0.020 0.000 0.867 18 E CB -0.212 29.494 29.700 0.009 0.000 0.858 18 E HN 0.633 8.992 8.360 -0.001 0.000 0.513 19 D N -1.494 118.920 120.400 0.024 0.000 2.269 19 D HA -0.128 4.531 4.640 0.031 0.000 0.208 19 D C -0.045 176.300 176.300 0.074 0.000 0.963 19 D CA 2.234 56.247 54.000 0.022 0.000 0.864 19 D CB 0.063 40.842 40.800 -0.036 0.000 0.936 19 D HN 0.100 8.417 8.370 0.005 0.056 0.505 20 E N -0.741 119.531 120.200 0.120 0.000 2.259 20 E HA 0.213 4.989 4.350 0.330 -0.227 0.281 20 E C -0.390 176.377 176.600 0.278 0.000 1.037 20 E CA -0.662 55.909 56.400 0.286 0.000 0.854 20 E CB 0.675 30.631 29.700 0.426 0.000 1.051 20 E HN -0.791 7.456 8.360 0.087 0.165 0.409 21 L N 6.054 127.479 121.223 0.336 0.000 2.410 21 L HA 0.030 4.473 4.340 0.173 0.000 0.273 21 L C -0.189 176.806 176.870 0.207 0.000 1.152 21 L CA -0.343 54.643 54.840 0.243 0.000 0.855 21 L CB 0.827 43.051 42.059 0.274 0.000 1.129 21 L HN 0.534 8.904 8.230 0.439 0.123 0.463 22 E N 5.062 125.327 120.200 0.109 0.000 2.292 22 E HA -0.132 4.268 4.350 0.084 0.000 0.265 22 E C -0.472 176.151 176.600 0.038 0.000 1.093 22 E CA 0.400 56.839 56.400 0.064 0.000 0.922 22 E CB -0.088 29.622 29.700 0.017 0.000 1.001 22 E HN 0.069 8.481 8.360 0.086 0.000 0.444 23 L N 6.497 127.756 121.223 0.059 0.000 2.312 23 L HA 0.105 4.423 4.340 -0.036 0.000 0.287 23 L C -0.891 175.980 176.870 0.001 0.000 1.091 23 L CA -0.765 54.084 54.840 0.015 0.000 0.846 23 L CB -0.264 41.820 42.059 0.042 0.000 1.219 23 L HN -0.209 8.085 8.230 0.107 0.000 0.439 24 I N 5.313 125.871 120.570 -0.020 0.000 2.325 24 I HA 0.127 4.290 4.170 -0.012 0.000 0.291 24 I C -0.372 175.731 176.117 -0.023 0.000 1.019 24 I CA -1.050 60.239 61.300 -0.019 0.000 1.302 24 I CB 0.917 38.903 38.000 -0.023 0.000 1.401 24 I HN -0.083 8.105 8.210 -0.037 0.000 0.485 25 V N 8.697 128.601 119.914 -0.017 0.000 2.493 25 V HA -0.611 3.616 4.120 -0.035 -0.127 0.292 25 V C 0.945 177.012 176.094 -0.044 0.000 1.016 25 V CA 2.051 64.332 62.300 -0.032 0.000 1.097 25 V CB -0.666 31.138 31.823 -0.031 0.000 0.947 25 V HN 0.548 8.732 8.190 -0.010 0.000 0.479 26 G N 7.268 116.035 108.800 -0.056 0.000 2.307 26 G HA2 -0.344 3.580 3.960 -0.060 0.000 0.210 26 G HA3 -0.344 3.590 3.960 -0.044 0.000 0.210 26 G C -1.188 173.686 174.900 -0.042 0.000 1.005 26 G CA -0.230 44.840 45.100 -0.051 0.000 0.634 26 G HN 0.890 9.142 8.290 -0.063 0.000 0.496 27 D N 0.625 121.000 120.400 -0.042 0.000 2.451 27 D HA 0.309 4.931 4.640 -0.031 0.000 0.259 27 D C -1.750 174.523 176.300 -0.045 0.000 1.201 27 D CA -0.119 53.857 54.000 -0.039 0.000 1.028 27 D CB 3.172 43.948 40.800 -0.039 0.000 1.095 27 D HN -0.526 7.751 8.370 -0.043 0.067 0.539 28 V N -0.569 119.321 119.914 -0.041 0.000 2.604 28 V HA 0.366 4.573 4.120 -0.042 -0.112 0.305 28 V C -1.301 174.761 176.094 -0.053 0.000 1.043 28 V CA -2.209 60.069 62.300 -0.036 0.000 0.888 28 V CB 2.585 34.402 31.823 -0.009 0.000 0.995 28 V HN 0.109 8.278 8.190 -0.035 0.000 0.429 29 I N 7.320 127.843 120.570 -0.079 0.000 2.377 29 I HA 0.126 4.242 4.170 -0.091 0.000 0.293 29 I C -2.041 174.085 176.117 0.016 0.000 0.987 29 I CA -0.953 60.280 61.300 -0.112 0.000 1.185 29 I CB 2.454 40.210 38.000 -0.407 0.000 1.341 29 I HN 1.030 9.201 8.210 -0.066 0.000 0.455 30 D N 8.145 128.574 120.400 0.048 0.000 2.365 30 D HA 0.116 4.818 4.640 0.103 0.000 0.237 30 D C -1.805 174.600 176.300 0.175 0.000 1.190 30 D CA -0.315 53.743 54.000 0.098 0.000 0.867 30 D CB 1.121 41.961 40.800 0.066 0.000 1.050 30 D HN -0.073 8.310 8.370 0.021 0.000 0.491 31 V N 5.148 125.206 119.914 0.242 0.000 2.607 31 V HA -0.060 4.407 4.120 0.417 -0.097 0.289 31 V C -1.119 175.052 176.094 0.129 0.000 1.053 31 V CA -0.544 61.943 62.300 0.311 0.000 0.996 31 V CB 1.762 33.850 31.823 0.441 0.000 0.995 31 V HN -0.173 8.146 8.190 0.216 0.000 0.476 32 I N 6.955 127.582 120.570 0.095 0.000 2.364 32 I HA -0.102 4.085 4.170 0.027 0.000 0.241 32 I C 0.187 176.274 176.117 -0.049 0.000 1.082 32 I CA 2.162 63.478 61.300 0.026 0.000 1.401 32 I CB 0.778 38.797 38.000 0.033 0.000 1.126 32 I HN 0.700 8.996 8.210 0.143 0.000 0.429 33 E N -3.382 116.760 120.200 -0.097 0.000 2.401 33 E HA 0.162 4.360 4.350 -0.253 0.000 0.280 33 E C -2.696 173.729 176.600 -0.291 0.000 1.039 33 E CA -1.392 54.891 56.400 -0.196 0.000 0.814 33 E CB 3.024 32.651 29.700 -0.121 0.000 1.275 33 E HN -0.662 7.662 8.360 -0.061 0.000 0.448 34 E N 2.475 122.401 120.200 -0.456 0.000 2.249 34 E HA -0.016 4.076 4.350 -0.430 0.000 0.280 34 E C -0.578 175.916 176.600 -0.177 0.000 1.016 34 E CA 0.003 56.109 56.400 -0.490 0.000 0.830 34 E CB 0.522 29.690 29.700 -0.886 0.000 1.081 34 E HN 0.443 8.533 8.360 -0.450 0.000 0.395 35 V N -2.133 117.755 119.914 -0.043 0.000 2.908 35 V HA 0.279 4.384 4.120 -0.026 0.000 0.240 35 V C 0.856 176.983 176.094 0.055 0.000 1.117 35 V CA 0.583 62.887 62.300 0.006 0.000 1.133 35 V CB 1.223 33.059 31.823 0.021 0.000 0.857 35 V HN -0.017 8.181 8.190 0.014 0.000 0.478 36 E N 0.867 121.147 120.200 0.134 0.000 3.386 36 E HA 0.247 4.660 4.350 0.104 0.000 0.236 36 E C -0.745 175.971 176.600 0.194 0.000 1.227 36 E CA -0.847 55.648 56.400 0.158 0.000 0.970 36 E CB 0.043 29.856 29.700 0.189 0.000 1.343 36 E HN -0.394 8.077 8.360 0.186 0.000 0.397 37 E N 2.443 122.739 120.200 0.159 0.000 4.100 37 E HA -0.509 4.094 4.350 0.184 -0.142 0.204 37 E C 1.161 177.877 176.600 0.193 0.000 1.271 37 E CA 2.975 59.474 56.400 0.166 0.000 2.192 37 E CB -0.933 28.820 29.700 0.088 0.000 1.879 37 E HN 0.463 8.893 8.360 0.117 0.000 0.291 38 G N -1.260 107.546 108.800 0.009 0.000 2.394 38 G HA2 -0.134 3.643 3.960 -0.306 0.000 0.215 38 G HA3 -0.134 3.576 3.960 -0.417 0.000 0.215 38 G C -0.604 174.075 174.900 -0.370 0.000 1.165 38 G CA 0.465 45.398 45.100 -0.278 0.000 0.784 38 G HN -0.258 8.032 8.290 0.034 0.021 0.535 39 W N 1.473 122.788 121.300 0.025 0.000 2.387 39 W HA 0.236 5.006 4.660 -0.124 -0.185 0.310 39 W C -1.126 175.443 176.519 0.083 0.000 1.181 39 W CA -0.647 56.687 57.345 -0.019 0.000 1.333 39 W CB -0.432 29.019 29.460 -0.014 0.000 1.286 39 W HN -0.331 7.874 8.180 0.185 0.086 0.455 40 W N 2.630 123.723 121.300 -0.344 0.000 2.497 40 W HA 0.169 4.665 4.660 -0.273 0.000 0.359 40 W C -0.721 175.434 176.519 -0.606 0.000 1.131 40 W CA -2.313 54.697 57.345 -0.558 0.000 1.280 40 W CB 1.949 30.877 29.460 -0.887 0.000 1.319 40 W HN 1.094 9.036 8.180 -0.221 0.105 0.626 41 S N -0.611 115.025 115.700 -0.107 0.000 2.552 41 S HA 0.779 5.483 4.470 0.093 -0.179 0.314 41 S C -0.761 173.994 174.600 0.260 0.000 1.099 41 S CA -0.774 57.463 58.200 0.062 0.000 1.070 41 S CB 1.802 65.035 63.200 0.055 0.000 0.998 41 S HN -0.039 8.229 8.310 -0.070 0.000 0.474 42 G N 2.910 112.025 108.800 0.524 0.000 2.600 42 G HA2 0.617 4.763 3.960 0.297 0.000 0.293 42 G HA3 0.617 5.032 3.960 0.655 -0.061 0.293 42 G C -3.382 171.716 174.900 0.330 0.000 1.408 42 G CA 0.267 45.657 45.100 0.483 0.000 0.782 42 G HN 0.250 8.881 8.290 0.569 0.000 0.482 43 T N 0.045 114.710 114.554 0.185 0.000 2.861 43 T HA 0.754 5.312 4.350 0.126 -0.133 0.287 43 T C -2.156 172.570 174.700 0.044 0.000 1.003 43 T CA -1.773 60.392 62.100 0.109 0.000 0.977 43 T CB 2.660 71.579 68.868 0.085 0.000 0.996 43 T HN 0.043 8.383 8.240 0.167 0.000 0.448 44 L N 8.269 129.503 121.223 0.018 0.000 2.301 44 L HA 0.436 4.763 4.340 -0.020 0.000 0.278 44 L C -1.020 175.853 176.870 0.004 0.000 1.022 44 L CA -1.687 53.146 54.840 -0.013 0.000 0.854 44 L CB 1.258 43.290 42.059 -0.044 0.000 1.226 44 L HN 0.337 8.590 8.230 0.037 0.000 0.429 45 N N 5.627 124.331 118.700 0.007 0.000 3.841 45 N HA -0.476 4.270 4.740 0.009 0.000 0.224 45 N C 0.199 175.719 175.510 0.016 0.000 0.190 45 N CA 2.844 55.900 53.050 0.009 0.000 3.178 45 N CB -1.398 37.091 38.487 0.004 0.000 1.264 45 N HN 0.695 9.079 8.380 0.007 0.000 0.308 46 N N 0.457 119.168 118.700 0.018 0.000 2.113 46 N HA 0.002 4.755 4.740 0.022 0.000 0.223 46 N C -1.884 173.642 175.510 0.028 0.000 1.310 46 N CA 0.211 53.274 53.050 0.021 0.000 0.896 46 N CB 1.958 40.455 38.487 0.015 0.000 1.097 46 N HN 0.111 8.468 8.380 0.015 0.032 0.507 47 K N 2.202 122.621 120.400 0.032 0.000 2.235 47 K HA 0.308 4.653 4.320 0.041 0.000 0.266 47 K C -2.334 174.306 176.600 0.066 0.000 0.980 47 K CA -1.409 54.904 56.287 0.044 0.000 0.849 47 K CB 1.210 33.735 32.500 0.041 0.000 1.098 47 K HN -0.548 7.719 8.250 0.027 0.000 0.445 48 L N 7.075 128.343 121.223 0.075 0.000 2.307 48 L HA 0.487 5.045 4.340 0.126 -0.142 0.282 48 L C -0.999 175.948 176.870 0.128 0.000 1.051 48 L CA -0.823 54.080 54.840 0.106 0.000 0.804 48 L CB 2.361 44.470 42.059 0.083 0.000 1.197 48 L HN 0.406 8.673 8.230 0.062 0.000 0.431 49 G N 4.454 113.372 108.800 0.197 0.000 2.548 49 G HA2 0.563 4.611 3.960 0.146 0.000 0.301 49 G HA3 0.563 4.652 3.960 0.216 0.000 0.301 49 G C -2.993 172.097 174.900 0.316 0.000 1.349 49 G CA 0.114 45.343 45.100 0.215 0.000 0.792 49 G HN 0.314 8.753 8.290 0.249 0.000 0.481 50 L N -0.817 120.576 121.223 0.284 0.000 2.307 50 L HA 1.034 5.737 4.340 0.220 -0.230 0.282 50 L C -0.699 176.518 176.870 0.578 0.000 1.051 50 L CA -1.339 53.692 54.840 0.319 0.000 0.804 50 L CB 1.783 43.928 42.059 0.142 0.000 1.197 50 L HN 0.450 8.811 8.230 0.218 0.000 0.431 51 F N -1.969 118.248 119.950 0.444 0.000 2.591 51 F HA 0.630 5.322 4.527 0.274 0.000 0.309 51 F C -3.314 172.403 175.800 -0.139 0.000 1.098 51 F CA -3.239 54.879 58.000 0.196 0.000 0.937 51 F CB 1.520 40.570 39.000 0.083 0.000 1.250 51 F HN 0.708 8.941 8.300 -0.111 0.000 0.447 52 P HA 0.477 4.457 4.420 -1.000 -0.159 0.282 52 P C 0.640 177.644 177.300 -0.493 0.000 1.262 52 P CA -1.220 61.396 63.100 -0.807 0.000 0.773 52 P CB 0.546 31.649 31.700 -0.995 0.000 0.879 53 S N 3.506 118.768 115.700 -0.729 0.000 2.881 53 S HA -0.269 3.679 4.470 -0.871 0.000 0.228 53 S C -0.125 174.180 174.600 -0.492 0.000 0.965 53 S CA 1.755 59.440 58.200 -0.858 0.000 0.998 53 S CB -0.789 61.603 63.200 -1.346 0.000 0.795 53 S HN 0.664 8.380 8.310 -0.793 0.118 0.518 54 N N 0.932 119.389 118.700 -0.405 0.000 2.368 54 N HA -0.050 4.439 4.740 -0.418 0.000 0.178 54 N C 0.735 175.972 175.510 -0.455 0.000 1.021 54 N CA 2.896 55.655 53.050 -0.485 0.000 0.875 54 N CB 0.526 38.596 38.487 -0.695 0.000 1.020 54 N HN -0.109 7.896 8.380 -0.372 0.152 0.433 55 F N -2.714 117.129 119.950 -0.179 0.000 2.754 55 F HA 0.054 4.709 4.527 0.212 0.000 0.297 55 F C -1.010 174.845 175.800 0.092 0.000 1.122 55 F CA 1.344 59.377 58.000 0.055 0.000 1.400 55 F CB 0.765 39.781 39.000 0.026 0.000 1.117 55 F HN -0.698 7.654 8.300 0.086 0.000 0.587 56 V N -6.765 113.200 119.914 0.085 0.000 2.680 56 V HA 0.750 5.057 4.120 0.051 -0.156 0.309 56 V C -0.901 175.146 176.094 -0.077 0.000 1.052 56 V CA -2.880 59.422 62.300 0.004 0.000 0.908 56 V CB 2.464 34.268 31.823 -0.033 0.000 1.001 56 V HN -0.920 7.199 8.190 -0.028 0.054 0.431 57 K N 2.688 123.083 120.400 -0.009 0.000 2.316 57 K HA 0.362 4.659 4.320 -0.038 0.000 0.251 57 K C -0.564 176.088 176.600 0.086 0.000 0.934 57 K CA -2.442 53.852 56.287 0.012 0.000 0.802 57 K CB 3.577 36.100 32.500 0.038 0.000 1.171 57 K HN -0.244 8.017 8.250 0.017 0.000 0.426 58 E N 5.993 126.292 120.200 0.166 0.000 1.852 58 E HA -0.043 4.440 4.350 0.222 0.000 0.276 58 E C -0.154 176.522 176.600 0.128 0.000 1.163 58 E CA 0.132 56.665 56.400 0.222 0.000 1.117 58 E CB -1.515 28.393 29.700 0.346 0.000 1.124 58 E HN 0.494 8.955 8.360 0.168 0.000 0.458 59 L N -1.330 119.946 121.223 0.089 0.000 2.808 59 L HA 0.458 4.834 4.340 0.060 0.000 0.246 59 L C -0.108 176.790 176.870 0.047 0.000 1.153 59 L CA -0.211 54.664 54.840 0.058 0.000 0.956 59 L CB 1.109 43.192 42.059 0.040 0.000 1.270 59 L HN -0.226 8.023 8.230 0.088 0.033 0.528 60 E N 0.000 120.233 120.200 0.055 0.000 2.725 60 E HA 0.000 4.369 4.350 0.032 0.000 0.291 60 E CA 0.000 56.425 56.400 0.043 0.000 0.976 60 E CB 0.000 29.723 29.700 0.039 0.000 0.812 60 E HN 0.000 8.334 8.360 0.074 0.070 0.440