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 2g6f_1_X DATA FIRST_RESID 5 DATA SEQUENCE GPLGSVVRAK FNFQQTNEDE LSFSKGDVIH VTRVEEGGWW EGTHNGRTGW DATA SEQUENCE FPSNYVREI 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.936 3.960 -0.039 0.000 0.244 5 G C 0.000 174.897 174.900 -0.005 0.000 0.946 5 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 6 P HA 0.112 4.512 4.420 -0.033 0.000 0.276 6 P C -1.347 175.925 177.300 -0.046 0.000 1.235 6 P CA -0.685 62.402 63.100 -0.021 0.000 0.772 6 P CB 1.701 33.397 31.700 -0.007 0.000 0.871 7 L N 3.424 124.576 121.223 -0.117 0.000 2.485 7 L HA -0.001 4.064 4.340 -0.457 0.000 0.279 7 L C -0.004 176.772 176.870 -0.158 0.000 1.124 7 L CA -0.092 54.584 54.840 -0.272 0.000 0.888 7 L CB 0.441 42.339 42.059 -0.267 0.000 1.217 7 L HN 0.075 8.244 8.230 -0.102 0.000 0.464 8 G N 4.450 113.227 108.800 -0.039 0.000 2.803 8 G HA2 0.107 4.093 3.960 0.043 0.000 0.177 8 G HA3 0.107 4.190 3.960 0.204 0.000 0.177 8 G C -0.873 174.076 174.900 0.082 0.000 1.629 8 G CA -0.696 44.464 45.100 0.100 0.000 1.077 8 G HN -0.038 8.276 8.290 0.039 0.000 0.556 9 S N 1.249 117.022 115.700 0.123 0.000 2.533 9 S HA -0.103 4.399 4.470 0.054 0.000 0.282 9 S C -1.015 173.673 174.600 0.146 0.000 1.304 9 S CA 1.038 59.293 58.200 0.091 0.000 1.063 9 S CB 0.431 63.661 63.200 0.050 0.000 0.881 9 S HN 0.157 8.538 8.310 0.119 0.000 0.493 10 V N 5.154 125.113 119.914 0.076 0.000 2.555 10 V HA 0.696 5.033 4.120 0.090 -0.163 0.302 10 V C -0.881 175.235 176.094 0.038 0.000 1.038 10 V CA -1.231 61.103 62.300 0.057 0.000 0.887 10 V CB 1.909 33.734 31.823 0.004 0.000 0.991 10 V HN 0.569 8.788 8.190 0.048 0.000 0.434 11 V N 1.305 121.227 119.914 0.012 0.000 3.074 11 V HA 0.841 5.075 4.120 0.002 -0.113 0.314 11 V C -2.412 173.624 176.094 -0.096 0.000 1.117 11 V CA -3.527 58.763 62.300 -0.016 0.000 1.014 11 V CB 3.602 35.443 31.823 0.030 0.000 1.057 11 V HN 0.689 8.877 8.190 -0.003 0.000 0.438 12 R N 0.701 121.137 120.500 -0.106 0.000 2.562 12 R HA 0.612 5.036 4.340 -0.142 -0.169 0.298 12 R C -0.953 175.231 176.300 -0.192 0.000 0.961 12 R CA -2.635 53.384 56.100 -0.136 0.000 0.881 12 R CB 3.978 34.223 30.300 -0.092 0.000 1.159 12 R HN 0.453 8.673 8.270 -0.084 0.000 0.450 13 A N 6.715 129.399 122.820 -0.228 0.000 2.488 13 A HA 0.127 4.452 4.320 -0.231 -0.144 0.249 13 A C -0.060 177.409 177.584 -0.191 0.000 1.083 13 A CA 0.216 52.137 52.037 -0.192 0.000 0.768 13 A CB 0.585 19.547 19.000 -0.063 0.000 1.017 13 A HN 0.757 8.775 8.150 -0.221 0.000 0.496 14 K N 4.695 124.863 120.400 -0.387 0.000 2.314 14 K HA -0.011 3.980 4.320 -0.549 0.000 0.198 14 K C -0.143 175.869 176.600 -0.980 0.000 1.045 14 K CA 2.007 57.802 56.287 -0.820 0.000 0.988 14 K CB 0.938 32.640 32.500 -1.330 0.000 0.783 14 K HN 0.681 8.607 8.250 -0.362 0.107 0.484 15 F N -3.899 116.076 119.950 0.041 0.000 2.662 15 F HA 0.166 4.696 4.527 0.004 0.000 0.312 15 F C -1.325 174.597 175.800 0.203 0.000 1.113 15 F CA -2.389 55.622 58.000 0.018 0.000 0.951 15 F CB 2.801 41.656 39.000 -0.242 0.000 1.344 15 F HN -0.757 7.461 8.300 -0.136 0.000 0.462 16 N N 0.905 119.799 118.700 0.324 0.000 2.453 16 N HA -0.053 4.929 4.740 0.183 -0.132 0.253 16 N C -1.379 174.262 175.510 0.218 0.000 1.252 16 N CA 0.625 53.796 53.050 0.203 0.000 0.917 16 N CB 0.253 38.805 38.487 0.108 0.000 1.117 16 N HN 0.170 8.718 8.380 0.281 0.000 0.442 17 F N 3.094 122.810 119.950 -0.389 0.000 2.574 17 F HA 0.182 4.613 4.527 -0.160 0.000 0.313 17 F C -2.115 173.437 175.800 -0.413 0.000 1.130 17 F CA -0.989 56.721 58.000 -0.482 0.000 0.936 17 F CB 3.634 42.001 39.000 -1.055 0.000 1.219 17 F HN 0.354 8.445 8.300 -0.349 0.000 0.445 18 Q N 6.695 125.935 119.800 -0.933 0.000 2.290 18 Q HA 0.125 4.181 4.340 -0.474 0.000 0.259 18 Q C -0.568 174.872 176.000 -0.934 0.000 0.941 18 Q CA -1.207 54.185 55.803 -0.684 0.000 0.912 18 Q CB 1.258 29.773 28.738 -0.372 0.000 1.244 18 Q HN 0.250 7.968 8.270 -0.921 0.000 0.441 19 Q N 6.106 125.610 119.800 -0.494 0.000 2.361 19 Q HA -0.151 4.048 4.340 -0.235 0.000 0.276 19 Q C 0.105 175.997 176.000 -0.181 0.000 1.022 19 Q CA 0.554 56.214 55.803 -0.237 0.000 0.898 19 Q CB 0.478 29.222 28.738 0.010 0.000 1.246 19 Q HN 0.202 8.282 8.270 -0.317 0.000 0.410 20 T N -0.502 114.000 114.554 -0.087 0.000 3.023 20 T HA 0.112 4.415 4.350 -0.077 0.000 0.253 20 T C -0.658 174.025 174.700 -0.028 0.000 1.038 20 T CA -0.099 61.967 62.100 -0.057 0.000 0.962 20 T CB 0.786 69.637 68.868 -0.028 0.000 1.018 20 T HN 0.675 9.251 8.240 -0.015 -0.345 0.521 21 N N 0.328 119.024 118.700 -0.005 0.000 3.020 21 N HA 0.087 4.821 4.740 -0.009 0.000 0.248 21 N C -0.472 175.058 175.510 0.032 0.000 1.480 21 N CA -0.751 52.295 53.050 -0.006 0.000 0.874 21 N CB 1.200 39.663 38.487 -0.040 0.000 1.433 21 N HN -0.902 7.490 8.380 0.019 0.000 0.530 22 E N -2.580 117.638 120.200 0.030 0.000 2.338 22 E HA -0.283 4.107 4.350 0.065 0.000 0.197 22 E C 0.467 177.129 176.600 0.104 0.000 1.007 22 E CA 2.810 59.246 56.400 0.060 0.000 0.849 22 E CB -0.398 29.328 29.700 0.043 0.000 0.774 22 E HN 0.492 8.859 8.360 0.013 0.000 0.506 23 D N -2.531 117.930 120.400 0.101 0.000 2.347 23 D HA -0.043 4.738 4.640 0.235 0.000 0.213 23 D C -0.398 176.098 176.300 0.327 0.000 0.985 23 D CA 1.670 55.788 54.000 0.197 0.000 0.879 23 D CB 0.798 41.645 40.800 0.079 0.000 0.919 23 D HN -0.161 8.482 8.370 0.052 -0.242 0.526 24 E N -0.940 119.423 120.200 0.271 0.000 2.231 24 E HA 0.412 5.254 4.350 0.531 -0.173 0.277 24 E C -0.594 176.255 176.600 0.414 0.000 0.999 24 E CA -0.984 55.670 56.400 0.424 0.000 0.827 24 E CB 2.102 32.073 29.700 0.452 0.000 1.101 24 E HN -0.672 7.762 8.360 0.194 0.042 0.393 25 L N 2.429 123.975 121.223 0.539 0.000 2.464 25 L HA -0.042 4.519 4.340 0.367 0.000 0.264 25 L C -0.700 176.421 176.870 0.418 0.000 1.199 25 L CA 0.613 55.739 54.840 0.475 0.000 0.818 25 L CB 0.687 43.082 42.059 0.560 0.000 1.102 25 L HN -0.003 8.608 8.230 0.635 0.000 0.473 26 S N -1.505 114.343 115.700 0.247 0.000 2.482 26 S HA 0.556 5.134 4.470 -0.091 -0.163 0.303 26 S C -1.444 173.201 174.600 0.077 0.000 1.091 26 S CA -0.783 57.445 58.200 0.046 0.000 1.057 26 S CB 1.682 64.884 63.200 0.004 0.000 1.031 26 S HN -0.010 8.451 8.310 0.253 0.000 0.485 27 F N -1.084 118.866 119.950 -0.000 0.000 2.711 27 F HA 0.450 4.919 4.527 -0.097 0.000 0.313 27 F C -2.708 173.115 175.800 0.038 0.000 1.141 27 F CA -1.690 56.210 58.000 -0.166 0.000 0.941 27 F CB 1.704 40.301 39.000 -0.671 0.000 1.349 27 F HN 0.428 8.423 8.300 -0.510 0.000 0.464 28 S N -0.314 115.591 115.700 0.342 0.000 2.578 28 S HA 0.371 5.092 4.470 0.189 -0.138 0.301 28 S C -0.874 173.898 174.600 0.287 0.000 1.091 28 S CA -1.308 57.042 58.200 0.250 0.000 1.032 28 S CB 2.635 65.942 63.200 0.178 0.000 1.064 28 S HN 0.190 9.045 8.310 0.390 -0.311 0.508 29 K N 3.745 124.269 120.400 0.207 0.000 2.530 29 K HA -0.647 3.754 4.320 0.135 0.000 0.280 29 K C 1.066 177.714 176.600 0.079 0.000 1.004 29 K CA 2.167 58.532 56.287 0.130 0.000 1.071 29 K CB -0.098 32.455 32.500 0.089 0.000 0.876 29 K HN 0.023 8.723 8.250 0.184 -0.340 0.487 30 G N 6.358 115.172 108.800 0.024 0.000 2.199 30 G HA2 -0.525 3.417 3.960 -0.031 0.000 0.254 30 G HA3 -0.525 3.441 3.960 0.010 0.000 0.254 30 G C -0.562 174.346 174.900 0.015 0.000 0.982 30 G CA -0.051 45.050 45.100 0.001 0.000 0.632 30 G HN 0.806 8.979 8.290 -0.007 0.112 0.529 31 D N 1.911 122.346 120.400 0.059 0.000 2.399 31 D HA 0.082 4.773 4.640 0.084 0.000 0.241 31 D C -0.599 175.696 176.300 -0.010 0.000 1.133 31 D CA 0.773 54.825 54.000 0.088 0.000 0.890 31 D CB 0.775 41.740 40.800 0.275 0.000 1.201 31 D HN -0.511 7.854 8.370 0.096 0.063 0.432 32 V N 1.240 121.159 119.914 0.008 0.000 2.607 32 V HA 0.496 4.750 4.120 -0.079 -0.181 0.289 32 V C -0.585 175.489 176.094 -0.034 0.000 1.053 32 V CA 0.516 62.792 62.300 -0.040 0.000 0.996 32 V CB 0.907 32.713 31.823 -0.029 0.000 0.995 32 V HN 0.343 8.550 8.190 0.029 0.000 0.476 33 I N 3.323 123.816 120.570 -0.127 0.000 2.533 33 I HA 0.300 4.591 4.170 -0.059 -0.156 0.290 33 I C -1.946 174.159 176.117 -0.019 0.000 1.056 33 I CA -1.522 59.686 61.300 -0.153 0.000 1.057 33 I CB 3.712 41.388 38.000 -0.540 0.000 1.240 33 I HN 0.431 8.553 8.210 -0.147 0.000 0.423 34 H N 8.108 127.141 119.070 -0.062 0.000 2.705 34 H HA 0.379 5.059 4.556 -0.025 -0.139 0.291 34 H C -0.644 174.690 175.328 0.010 0.000 1.085 34 H CA -2.306 53.727 56.048 -0.025 0.000 1.357 34 H CB 0.179 29.927 29.762 -0.023 0.000 1.419 34 H HN 0.262 8.617 8.280 0.125 0.000 0.462 35 V N 9.407 129.332 119.914 0.018 0.000 2.427 35 V HA -0.068 4.213 4.120 0.064 -0.122 0.268 35 V C -0.365 175.575 176.094 -0.256 0.000 1.046 35 V CA 0.759 63.049 62.300 -0.016 0.000 0.970 35 V CB -0.790 31.116 31.823 0.139 0.000 1.001 35 V HN 0.120 8.407 8.190 0.161 0.000 0.476 36 T N 5.054 119.421 114.554 -0.311 0.000 2.985 36 T HA 0.133 4.288 4.350 -0.325 0.000 0.254 36 T C -0.117 174.439 174.700 -0.240 0.000 1.021 36 T CA -0.419 61.483 62.100 -0.329 0.000 0.957 36 T CB 1.281 69.932 68.868 -0.363 0.000 1.047 36 T HN 0.320 8.414 8.240 -0.243 0.000 0.511 37 R N 1.278 121.618 120.500 -0.267 0.000 2.566 37 R HA 0.258 4.477 4.340 -0.202 0.000 0.271 37 R C -2.619 173.503 176.300 -0.296 0.000 1.071 37 R CA 0.030 55.982 56.100 -0.247 0.000 0.915 37 R CB 3.761 33.922 30.300 -0.231 0.000 1.228 37 R HN -0.545 7.561 8.270 -0.273 0.000 0.449 38 V N 5.120 124.846 119.914 -0.313 0.000 2.604 38 V HA 0.205 3.936 4.120 -0.649 0.000 0.305 38 V C -1.265 174.770 176.094 -0.098 0.000 1.043 38 V CA -1.113 60.889 62.300 -0.497 0.000 0.888 38 V CB 2.226 33.543 31.823 -0.843 0.000 0.995 38 V HN 0.408 8.448 8.190 -0.250 0.000 0.429 39 E N 6.110 126.393 120.200 0.139 0.000 2.393 39 E HA 0.289 4.710 4.350 0.119 0.000 0.273 39 E C -1.367 175.382 176.600 0.247 0.000 0.918 39 E CA -2.289 54.232 56.400 0.201 0.000 0.773 39 E CB 3.446 33.309 29.700 0.271 0.000 1.275 39 E HN 0.353 8.882 8.360 0.282 0.000 0.451 40 E N -0.312 119.986 120.200 0.164 0.000 2.404 40 E HA -0.050 4.412 4.350 0.187 0.000 0.261 40 E C 0.679 177.378 176.600 0.165 0.000 1.074 40 E CA 1.264 57.758 56.400 0.158 0.000 0.917 40 E CB 0.151 29.909 29.700 0.097 0.000 0.965 40 E HN 0.398 8.831 8.360 0.121 0.000 0.433 41 G N 1.887 110.778 108.800 0.152 0.000 2.192 41 G HA2 -0.188 3.839 3.960 0.111 0.000 0.193 41 G HA3 -0.188 3.865 3.960 0.155 0.000 0.193 41 G C -0.259 174.736 174.900 0.158 0.000 0.999 41 G CA -0.547 44.641 45.100 0.146 0.000 0.659 41 G HN 0.580 8.955 8.290 0.142 0.000 0.503 42 G N -2.583 106.270 108.800 0.088 0.000 2.175 42 G HA2 -0.341 3.479 3.960 -0.233 0.000 0.244 42 G HA3 -0.341 3.492 3.960 -0.213 0.000 0.244 42 G C -0.847 173.782 174.900 -0.451 0.000 0.982 42 G CA -0.244 44.747 45.100 -0.181 0.000 0.641 42 G HN -0.217 8.160 8.290 0.146 0.000 0.527 43 W N -0.908 120.346 121.300 -0.077 0.000 2.600 43 W HA 0.728 5.434 4.660 -0.247 -0.193 0.325 43 W C -1.238 175.457 176.519 0.293 0.000 1.034 43 W CA -1.611 55.705 57.345 -0.049 0.000 1.226 43 W CB 1.887 31.354 29.460 0.011 0.000 1.379 43 W HN -0.786 7.544 8.180 0.328 0.047 0.466 44 W N 1.602 122.802 121.300 -0.166 0.000 2.762 44 W HA 0.435 5.078 4.660 -0.029 0.000 0.355 44 W C -1.741 174.372 176.519 -0.677 0.000 1.124 44 W CA -3.183 53.940 57.345 -0.369 0.000 1.141 44 W CB 3.069 32.160 29.460 -0.615 0.000 1.432 44 W HN 0.619 8.537 8.180 -0.436 0.000 0.586 45 E N -0.731 119.129 120.200 -0.566 0.000 2.212 45 E HA 0.741 4.831 4.350 -0.738 -0.182 0.268 45 E C -0.672 175.848 176.600 -0.134 0.000 0.902 45 E CA -1.967 53.959 56.400 -0.790 0.000 0.779 45 E CB 3.931 32.710 29.700 -1.536 0.000 1.172 45 E HN 0.423 8.523 8.360 -0.433 0.000 0.409 46 G N 2.415 111.252 108.800 0.061 0.000 2.600 46 G HA2 0.520 4.459 3.960 -0.107 0.000 0.293 46 G HA3 0.520 4.615 3.960 0.160 -0.038 0.293 46 G C -2.583 172.325 174.900 0.013 0.000 1.408 46 G CA 0.289 45.416 45.100 0.044 0.000 0.782 46 G HN 0.486 8.812 8.290 0.060 0.000 0.482 47 T N 2.577 117.125 114.554 -0.009 0.000 2.794 47 T HA 0.654 5.255 4.350 0.065 -0.213 0.280 47 T C -1.714 173.045 174.700 0.099 0.000 0.987 47 T CA -0.071 62.061 62.100 0.052 0.000 0.993 47 T CB 1.627 70.530 68.868 0.059 0.000 0.939 47 T HN 0.166 8.379 8.240 -0.044 0.000 0.449 48 H N 7.218 126.292 119.070 0.008 0.000 2.877 48 H HA 0.380 4.920 4.556 -0.026 0.000 0.347 48 H C -0.889 174.463 175.328 0.040 0.000 1.042 48 H CA -0.483 55.564 56.048 -0.001 0.000 1.276 48 H CB 2.991 32.747 29.762 -0.010 0.000 1.681 48 H HN 0.621 9.005 8.280 0.173 0.000 0.521 49 N N 7.842 126.243 118.700 -0.499 0.000 2.707 49 N HA -0.346 4.237 4.740 -0.261 0.000 0.253 49 N C -0.020 175.428 175.510 -0.103 0.000 0.998 49 N CA 0.765 53.616 53.050 -0.330 0.000 0.751 49 N CB -1.475 36.754 38.487 -0.429 0.000 0.920 49 N HN 0.979 9.058 8.380 -0.502 0.000 0.539 50 G N -6.197 102.574 108.800 -0.049 0.000 2.162 50 G HA2 -0.471 3.492 3.960 0.005 0.000 0.260 50 G HA3 -0.471 3.487 3.960 -0.004 0.000 0.260 50 G C -1.458 173.461 174.900 0.033 0.000 0.976 50 G CA -0.084 45.016 45.100 -0.000 0.000 0.655 50 G HN 0.086 8.334 8.290 -0.053 0.010 0.533 51 R N 0.249 120.786 120.500 0.062 0.000 2.670 51 R HA 0.385 4.770 4.340 0.075 0.000 0.289 51 R C -1.721 174.643 176.300 0.106 0.000 0.965 51 R CA -1.428 54.727 56.100 0.093 0.000 0.899 51 R CB 2.568 32.946 30.300 0.129 0.000 1.173 51 R HN -0.357 7.799 8.270 0.065 0.154 0.456 52 T N 5.629 120.233 114.554 0.082 0.000 2.829 52 T HA 0.753 5.350 4.350 0.052 -0.216 0.282 52 T C -0.468 174.283 174.700 0.084 0.000 0.990 52 T CA -0.605 61.527 62.100 0.054 0.000 1.028 52 T CB 1.578 70.448 68.868 0.003 0.000 0.951 52 T HN 0.231 8.516 8.240 0.075 0.000 0.460 53 G N 2.817 111.659 108.800 0.071 0.000 2.441 53 G HA2 0.395 4.437 3.960 0.137 0.000 0.294 53 G HA3 0.395 4.509 3.960 0.256 0.000 0.294 53 G C -3.232 171.740 174.900 0.120 0.000 1.393 53 G CA 0.576 45.764 45.100 0.147 0.000 0.796 53 G HN 0.264 8.581 8.290 0.045 0.000 0.494 54 W N -1.962 119.525 121.300 0.311 0.000 2.448 54 W HA 0.896 5.923 4.660 0.267 -0.206 0.339 54 W C -0.620 176.225 176.519 0.544 0.000 1.124 54 W CA -0.947 56.595 57.345 0.329 0.000 1.262 54 W CB 2.835 32.410 29.460 0.191 0.000 1.251 54 W HN 0.288 8.835 8.180 0.612 0.000 0.597 55 F N -4.947 115.357 119.950 0.590 0.000 2.668 55 F HA 0.561 5.142 4.527 0.090 0.000 0.309 55 F C -3.115 172.468 175.800 -0.360 0.000 1.117 55 F CA -2.838 55.243 58.000 0.134 0.000 0.951 55 F CB 0.989 40.053 39.000 0.107 0.000 1.323 55 F HN 0.682 9.054 8.300 0.119 0.000 0.451 56 P HA 0.426 4.051 4.420 -1.614 -0.174 0.276 56 P C 0.633 177.557 177.300 -0.627 0.000 1.243 56 P CA -0.889 61.481 63.100 -1.216 0.000 0.768 56 P CB 0.046 30.927 31.700 -1.366 0.000 0.856 57 S N 6.501 121.653 115.700 -0.915 0.000 2.399 57 S HA -0.434 3.411 4.470 -1.042 0.000 0.231 57 S C 1.700 175.977 174.600 -0.539 0.000 1.022 57 S CA 3.277 60.803 58.200 -1.123 0.000 0.983 57 S CB -0.357 61.554 63.200 -2.148 0.000 0.803 57 S HN 0.508 8.092 8.310 -1.030 0.108 0.480 58 N N 0.790 119.302 118.700 -0.313 0.000 2.571 58 N HA -0.134 4.546 4.740 -0.100 0.000 0.189 58 N C -0.025 175.599 175.510 0.189 0.000 1.154 58 N CA 1.250 54.266 53.050 -0.057 0.000 0.907 58 N CB -0.532 37.944 38.487 -0.018 0.000 0.977 58 N HN 0.226 8.370 8.380 -0.371 0.014 0.449 59 Y N -2.685 117.595 120.300 -0.032 0.000 2.490 59 Y HA -0.024 4.751 4.550 0.376 0.000 0.281 59 Y C -1.152 174.715 175.900 -0.055 0.000 1.174 59 Y CA -0.294 57.896 58.100 0.149 0.000 1.295 59 Y CB 0.114 38.727 38.460 0.254 0.000 1.062 59 Y HN -0.441 7.829 8.280 0.257 0.164 0.522 60 V N -6.017 113.900 119.914 0.006 0.000 3.102 60 V HA 0.982 5.174 4.120 -0.154 -0.164 0.312 60 V C -1.728 174.320 176.094 -0.076 0.000 1.135 60 V CA -3.569 58.676 62.300 -0.093 0.000 1.022 60 V CB 3.959 35.727 31.823 -0.091 0.000 1.056 60 V HN -0.797 7.337 8.190 0.000 0.057 0.436 61 R N -2.242 118.214 120.500 -0.072 0.000 2.673 61 R HA 0.458 4.801 4.340 0.005 0.000 0.281 61 R C -1.728 174.575 176.300 0.005 0.000 0.991 61 R CA -2.049 54.035 56.100 -0.026 0.000 0.896 61 R CB 2.830 33.096 30.300 -0.057 0.000 1.201 61 R HN 0.187 8.399 8.270 -0.097 0.000 0.457 62 E N 4.654 124.881 120.200 0.046 0.000 2.373 62 E HA 0.054 4.565 4.350 0.056 -0.127 0.267 62 E C -0.307 176.302 176.600 0.015 0.000 1.032 62 E CA 0.383 56.813 56.400 0.050 0.000 0.889 62 E CB 0.819 30.562 29.700 0.072 0.000 0.984 62 E HN 0.257 8.652 8.360 0.059 0.000 0.425 63 I N 0.000 120.574 120.570 0.006 0.000 0.000 63 I HA 0.000 4.166 4.170 -0.006 0.000 0.000 63 I CA 0.000 61.297 61.300 -0.006 0.000 0.000 63 I CB 0.000 37.989 38.000 -0.019 0.000 0.000 63 I HN 0.000 8.216 8.210 0.011 0.000 0.000