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 2fry_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHVVQTLYP FSSVTEEELN FEKGETMEVI EKPENDPEWW KCKNARGQVG DATA SEQUENCE LVPKNYVVVL S 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 3.941 3.960 -0.032 0.000 0.244 1 G C 0.000 174.851 174.900 -0.082 0.000 0.946 1 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 2 S N 3.199 118.831 115.700 -0.114 0.000 2.433 2 S HA 0.231 4.464 4.470 -0.395 0.000 0.310 2 S C -1.029 173.453 174.600 -0.196 0.000 1.097 2 S CA -0.223 57.834 58.200 -0.238 0.000 1.103 2 S CB 0.745 63.839 63.200 -0.175 0.000 0.992 2 S HN 0.002 8.267 8.310 -0.075 0.000 0.469 3 H N 4.673 123.727 119.070 -0.026 0.000 2.690 3 H HA 0.172 4.709 4.556 -0.031 0.000 0.314 3 H C -1.047 174.244 175.328 -0.061 0.000 1.069 3 H CA -0.544 55.481 56.048 -0.037 0.000 1.436 3 H CB 0.128 29.871 29.762 -0.032 0.000 1.462 3 H HN 0.256 7.807 8.280 -1.216 0.000 0.511 4 V N -1.316 118.614 119.914 0.026 0.000 3.126 4 V HA 0.474 4.568 4.120 -0.043 0.000 0.314 4 V C -1.816 174.235 176.094 -0.072 0.000 1.138 4 V CA -2.609 59.671 62.300 -0.034 0.000 1.034 4 V CB 3.416 35.214 31.823 -0.042 0.000 1.075 4 V HN 0.156 8.368 8.190 0.037 0.000 0.442 5 V N -1.223 118.621 119.914 -0.116 0.000 3.040 5 V HA 0.459 4.517 4.120 -0.124 -0.012 0.312 5 V C -2.395 173.649 176.094 -0.084 0.000 1.115 5 V CA -2.879 59.328 62.300 -0.156 0.000 0.998 5 V CB 3.292 34.896 31.823 -0.366 0.000 1.042 5 V HN 1.061 9.075 8.190 -0.104 0.114 0.433 6 Q N 3.746 123.519 119.800 -0.046 0.000 2.423 6 Q HA 0.472 4.805 4.340 -0.013 0.000 0.278 6 Q C -1.449 174.564 176.000 0.022 0.000 1.097 6 Q CA -1.569 54.228 55.803 -0.010 0.000 0.809 6 Q CB 5.204 33.938 28.738 -0.007 0.000 1.391 6 Q HN 0.888 9.015 8.270 -0.041 0.118 0.428 7 T N 0.230 114.801 114.554 0.029 0.000 2.950 7 T HA 0.271 4.673 4.350 0.087 0.000 0.288 7 T C -0.252 174.446 174.700 -0.003 0.000 1.035 7 T CA -1.704 60.429 62.100 0.054 0.000 1.028 7 T CB 1.727 70.647 68.868 0.087 0.000 1.109 7 T HN 0.183 8.434 8.240 0.018 0.000 0.514 8 L N -5.118 116.077 121.223 -0.046 0.000 2.885 8 L HA 0.449 4.701 4.340 -0.147 0.000 0.251 8 L C -0.822 175.912 176.870 -0.226 0.000 1.071 8 L CA 0.088 54.790 54.840 -0.229 0.000 0.956 8 L CB 0.408 42.188 42.059 -0.464 0.000 1.483 8 L HN 0.028 8.273 8.230 0.025 0.000 0.525 9 Y N -0.160 120.220 120.300 0.133 0.000 2.331 9 Y HA 0.507 5.019 4.550 -0.064 0.000 0.334 9 Y C -1.649 174.221 175.900 -0.049 0.000 0.960 9 Y CA -3.525 54.596 58.100 0.034 0.000 1.130 9 Y CB 0.713 39.316 38.460 0.238 0.000 1.164 9 Y HN -0.700 7.647 8.280 0.111 0.000 0.458 10 P HA 0.069 4.600 4.420 0.026 -0.095 0.231 10 P C -1.892 175.280 177.300 -0.213 0.000 1.756 10 P CA -0.008 63.047 63.100 -0.074 0.000 0.990 10 P CB -1.614 30.033 31.700 -0.088 0.000 1.973 11 F N 1.401 121.264 119.950 -0.145 0.000 2.371 11 F HA 0.085 4.388 4.527 -0.373 0.000 0.329 11 F C 0.013 175.702 175.800 -0.186 0.000 1.107 11 F CA 0.338 58.079 58.000 -0.431 0.000 1.137 11 F CB 1.347 39.447 39.000 -1.500 0.000 1.214 11 F HN 0.029 8.314 8.300 0.107 0.079 0.536 12 S N 1.175 116.944 115.700 0.115 0.000 2.617 12 S HA 0.144 4.675 4.470 0.103 0.000 0.283 12 S C -0.770 173.944 174.600 0.190 0.000 1.189 12 S CA -0.484 57.790 58.200 0.123 0.000 1.036 12 S CB 1.445 64.695 63.200 0.083 0.000 1.014 12 S HN 0.137 8.535 8.310 0.148 0.000 0.522 13 S N 1.745 117.518 115.700 0.123 0.000 2.681 13 S HA 0.054 4.638 4.470 0.163 -0.017 0.270 13 S C -0.222 174.404 174.600 0.044 0.000 1.209 13 S CA 0.697 58.955 58.200 0.097 0.000 0.988 13 S CB 0.998 64.215 63.200 0.028 0.000 1.006 13 S HN 0.149 8.501 8.310 0.070 0.000 0.558 14 V N -3.776 116.140 119.914 0.003 0.000 3.279 14 V HA 0.299 4.413 4.120 -0.010 0.000 0.213 14 V C -0.550 175.503 176.094 -0.067 0.000 1.335 14 V CA 0.478 62.765 62.300 -0.022 0.000 1.317 14 V CB 1.092 32.907 31.823 -0.013 0.000 1.209 14 V HN -0.081 8.323 8.190 -0.011 -0.221 0.525 15 T N -0.371 114.115 114.554 -0.113 0.000 2.854 15 T HA -0.233 4.026 4.350 -0.152 0.000 0.336 15 T C 1.275 175.889 174.700 -0.144 0.000 1.095 15 T CA 0.662 62.660 62.100 -0.170 0.000 1.118 15 T CB 1.279 69.966 68.868 -0.303 0.000 1.025 15 T HN -0.501 7.670 8.240 -0.114 0.000 0.549 16 E N 0.569 120.682 120.200 -0.145 0.000 2.152 16 E HA -0.219 4.079 4.350 -0.085 0.000 0.192 16 E C 0.379 176.910 176.600 -0.114 0.000 0.983 16 E CA 2.265 58.600 56.400 -0.109 0.000 0.818 16 E CB 0.059 29.704 29.700 -0.091 0.000 0.758 16 E HN 0.375 8.638 8.360 -0.163 0.000 0.467 17 E N -2.370 117.733 120.200 -0.162 0.000 2.320 17 E HA 0.076 4.373 4.350 -0.089 0.000 0.189 17 E C -0.668 175.862 176.600 -0.116 0.000 1.100 17 E CA -0.431 55.888 56.400 -0.135 0.000 1.009 17 E CB -0.789 28.806 29.700 -0.176 0.000 1.145 17 E HN -0.518 7.689 8.360 -0.220 0.021 0.454 18 E N -1.907 118.222 120.200 -0.117 0.000 2.390 18 E HA 0.170 4.606 4.350 -0.068 -0.127 0.249 18 E C -1.044 175.475 176.600 -0.135 0.000 0.981 18 E CA -1.525 54.816 56.400 -0.099 0.000 0.860 18 E CB 2.195 31.840 29.700 -0.092 0.000 1.278 18 E HN -0.721 7.448 8.360 -0.121 0.118 0.416 19 L N -0.932 120.176 121.223 -0.191 0.000 2.431 19 L HA 0.194 4.295 4.340 -0.398 0.000 0.266 19 L C -1.403 175.182 176.870 -0.475 0.000 0.978 19 L CA -0.712 53.870 54.840 -0.429 0.000 0.822 19 L CB 3.502 45.215 42.059 -0.576 0.000 1.310 19 L HN 0.115 8.266 8.230 -0.131 0.000 0.409 20 N N 1.928 120.299 118.700 -0.548 0.000 2.558 20 N HA 0.125 4.771 4.740 -0.156 0.000 0.242 20 N C -1.433 174.016 175.510 -0.102 0.000 0.979 20 N CA -0.326 52.575 53.050 -0.250 0.000 0.931 20 N CB 0.120 38.568 38.487 -0.066 0.000 1.122 20 N HN 0.101 8.130 8.380 -0.586 0.000 0.508 21 F N 1.864 121.842 119.950 0.047 0.000 2.620 21 F HA 0.164 4.706 4.527 0.026 0.000 0.320 21 F C -0.382 175.438 175.800 0.033 0.000 1.069 21 F CA -2.406 55.614 58.000 0.035 0.000 0.953 21 F CB 2.162 41.182 39.000 0.034 0.000 1.322 21 F HN -0.139 8.151 8.300 -0.015 0.000 0.479 22 E N 3.492 123.826 120.200 0.224 0.000 1.932 22 E HA -0.122 4.287 4.350 0.098 0.000 0.275 22 E C -0.581 176.085 176.600 0.110 0.000 1.159 22 E CA -0.402 56.068 56.400 0.117 0.000 0.905 22 E CB -0.918 28.820 29.700 0.063 0.000 1.059 22 E HN 0.152 8.637 8.360 0.209 0.000 0.400 23 K N 5.754 126.223 120.400 0.115 0.000 2.270 23 K HA -0.001 4.385 4.320 0.110 0.000 0.276 23 K C -0.219 176.422 176.600 0.068 0.000 1.023 23 K CA -0.522 55.828 56.287 0.106 0.000 0.955 23 K CB 0.877 33.458 32.500 0.134 0.000 0.975 23 K HN -0.278 8.041 8.250 0.115 0.000 0.471 24 G N 1.310 110.143 108.800 0.055 0.000 3.159 24 G HA2 0.104 4.085 3.960 0.034 0.000 0.185 24 G HA3 0.104 4.080 3.960 0.025 0.000 0.185 24 G C -1.476 173.438 174.900 0.024 0.000 1.523 24 G CA 0.795 45.915 45.100 0.034 0.000 0.752 24 G HN 0.366 8.691 8.290 0.059 0.000 0.964 25 E N -0.551 119.663 120.200 0.023 0.000 4.138 25 E HA 0.194 4.548 4.350 0.007 0.000 0.369 25 E C -1.722 174.885 176.600 0.011 0.000 0.995 25 E CA -0.856 55.551 56.400 0.012 0.000 2.264 25 E CB 1.386 31.090 29.700 0.007 0.000 1.876 25 E HN -0.186 8.192 8.360 0.029 0.000 0.697 26 T N -1.776 112.779 114.554 0.001 0.000 2.895 26 T HA 0.169 4.560 4.350 -0.009 -0.047 0.283 26 T C -0.789 173.902 174.700 -0.014 0.000 1.014 26 T CA -0.405 61.690 62.100 -0.010 0.000 1.037 26 T CB 1.274 70.132 68.868 -0.017 0.000 1.006 26 T HN -0.020 8.219 8.240 -0.001 0.000 0.468 27 M N 2.200 121.780 119.600 -0.034 0.000 2.658 27 M HA 0.288 4.753 4.480 -0.025 0.000 0.295 27 M C -2.178 174.071 176.300 -0.085 0.000 1.248 27 M CA -2.295 52.979 55.300 -0.042 0.000 0.843 27 M CB 5.138 37.722 32.600 -0.027 0.000 1.749 27 M HN 0.753 8.891 8.290 -0.047 0.124 0.464 28 E N 0.913 121.067 120.200 -0.077 0.000 2.145 28 E HA 0.370 4.738 4.350 -0.099 -0.077 0.270 28 E C -2.139 174.400 176.600 -0.103 0.000 0.906 28 E CA -1.521 54.830 56.400 -0.082 0.000 0.761 28 E CB 1.773 31.444 29.700 -0.048 0.000 1.116 28 E HN 0.456 8.786 8.360 -0.051 0.000 0.408 29 V N 4.771 124.580 119.914 -0.175 0.000 2.432 29 V HA -0.040 4.124 4.120 -0.194 -0.160 0.275 29 V C 0.445 176.529 176.094 -0.017 0.000 1.043 29 V CA -0.255 61.911 62.300 -0.223 0.000 0.925 29 V CB 0.813 32.258 31.823 -0.630 0.000 0.985 29 V HN 0.662 8.738 8.190 -0.190 0.000 0.466 30 I N 3.917 124.504 120.570 0.029 0.000 2.731 30 I HA 0.116 4.386 4.170 0.166 0.000 0.260 30 I C 0.072 176.220 176.117 0.052 0.000 1.138 30 I CA 0.495 61.847 61.300 0.086 0.000 1.461 30 I CB 0.084 38.135 38.000 0.086 0.000 1.128 30 I HN 0.248 8.464 8.210 0.011 0.000 0.438 31 E N 2.544 122.798 120.200 0.090 0.000 2.152 31 E HA -0.103 4.290 4.350 0.071 0.000 0.285 31 E C -1.018 175.678 176.600 0.159 0.000 1.043 31 E CA -0.288 56.183 56.400 0.118 0.000 0.839 31 E CB 0.640 30.442 29.700 0.171 0.000 1.069 31 E HN -0.818 7.604 8.360 0.103 0.000 0.399 32 K N 6.112 126.556 120.400 0.073 0.000 2.123 32 K HA 0.380 4.826 4.320 0.210 0.000 0.248 32 K C -1.788 174.836 176.600 0.039 0.000 0.969 32 K CA -3.450 52.888 56.287 0.085 0.000 0.882 32 K CB 0.323 32.813 32.500 -0.016 0.000 1.080 32 K HN 0.061 8.326 8.250 0.024 0.000 0.441 33 P HA 0.267 4.989 4.420 -0.132 -0.382 0.253 33 P C -1.019 176.230 177.300 -0.084 0.000 1.260 33 P CA -0.309 62.741 63.100 -0.083 0.000 0.800 33 P CB 0.620 32.245 31.700 -0.125 0.000 1.162 34 E N -3.423 116.746 120.200 -0.052 0.000 2.190 34 E HA -0.053 4.262 4.350 -0.058 0.000 0.191 34 E C 0.404 176.970 176.600 -0.057 0.000 0.978 34 E CA 1.215 57.584 56.400 -0.051 0.000 0.839 34 E CB -1.039 28.640 29.700 -0.036 0.000 0.787 34 E HN 0.302 8.549 8.360 -0.032 0.094 0.473 35 N N -2.600 116.067 118.700 -0.055 0.000 2.474 35 N HA 0.090 4.798 4.740 -0.053 0.000 0.224 35 N C -0.209 175.260 175.510 -0.068 0.000 1.092 35 N CA 0.426 53.445 53.050 -0.052 0.000 0.844 35 N CB 2.145 40.611 38.487 -0.034 0.000 1.381 35 N HN -0.535 7.815 8.380 -0.050 0.000 0.458 36 D N 1.579 121.936 120.400 -0.072 0.000 2.387 36 D HA 0.466 5.053 4.640 -0.089 0.000 0.255 36 D C -1.685 174.490 176.300 -0.208 0.000 1.081 36 D CA -1.510 52.432 54.000 -0.096 0.000 0.994 36 D CB 1.279 42.060 40.800 -0.031 0.000 1.127 36 D HN -0.540 7.945 8.370 -0.056 -0.148 0.513 37 P HA -0.128 3.918 4.420 -0.623 0.000 0.274 37 P C 0.075 176.955 177.300 -0.701 0.000 1.248 37 P CA 0.434 63.097 63.100 -0.728 0.000 0.827 37 P CB 0.773 31.602 31.700 -1.452 0.000 0.972 38 E N -2.794 116.846 120.200 -0.932 0.000 2.515 38 E HA -0.152 3.943 4.350 -0.426 0.000 0.201 38 E C -0.659 175.637 176.600 -0.507 0.000 1.071 38 E CA 2.029 58.059 56.400 -0.616 0.000 0.880 38 E CB 0.079 29.498 29.700 -0.468 0.000 0.828 38 E HN 0.365 8.029 8.360 -1.159 0.000 0.540 39 W N -3.615 117.597 121.300 -0.147 0.000 2.570 39 W HA 0.160 4.631 4.660 -0.315 0.000 0.337 39 W C -0.648 175.873 176.519 0.003 0.000 1.067 39 W CA -1.634 55.619 57.345 -0.153 0.000 1.229 39 W CB 0.553 29.970 29.460 -0.071 0.000 1.355 39 W HN -0.594 6.843 8.180 -1.098 0.084 0.555 40 W N -1.580 119.835 121.300 0.193 0.000 2.850 40 W HA 0.405 5.126 4.660 0.102 0.000 0.349 40 W C -2.494 174.092 176.519 0.112 0.000 1.133 40 W CA -3.132 54.281 57.345 0.113 0.000 1.117 40 W CB 1.446 30.941 29.460 0.058 0.000 1.442 40 W HN -0.114 8.137 8.180 0.118 0.000 0.575 41 K N -2.420 118.186 120.400 0.343 0.000 2.501 41 K HA 0.826 5.405 4.320 0.215 -0.130 0.252 41 K C -1.260 175.370 176.600 0.050 0.000 0.934 41 K CA -0.960 55.437 56.287 0.184 0.000 0.797 41 K CB 2.916 35.512 32.500 0.160 0.000 1.270 41 K HN -0.083 8.340 8.250 0.288 0.000 0.431 42 C N 0.212 119.523 119.300 0.018 0.000 2.889 42 C HA 0.774 5.289 4.460 -0.008 -0.060 0.307 42 C C -1.810 173.205 174.990 0.041 0.000 1.251 42 C CA -3.175 55.836 59.018 -0.012 0.000 1.593 42 C CB 4.351 32.035 27.740 -0.093 0.000 2.104 42 C HN 0.118 8.378 8.230 0.051 0.000 0.476 43 K N -1.274 119.150 120.400 0.040 0.000 2.172 43 K HA 0.114 4.492 4.320 0.097 0.000 0.276 43 K C -1.173 175.471 176.600 0.073 0.000 1.013 43 K CA -0.905 55.422 56.287 0.067 0.000 0.913 43 K CB 0.466 32.994 32.500 0.046 0.000 1.055 43 K HN -0.007 8.255 8.250 0.019 0.000 0.461 44 N N 1.956 120.729 118.700 0.121 0.000 2.518 44 N HA 0.290 5.075 4.740 0.075 0.000 0.284 44 N C 1.436 176.962 175.510 0.027 0.000 1.230 44 N CA -1.196 51.916 53.050 0.104 0.000 0.941 44 N CB 2.545 41.172 38.487 0.234 0.000 1.219 44 N HN -0.397 8.080 8.380 0.162 0.000 0.560 45 A N 0.415 123.220 122.820 -0.024 0.000 2.255 45 A HA 0.046 4.345 4.320 -0.035 0.000 0.206 45 A C 0.630 178.140 177.584 -0.123 0.000 1.193 45 A CA 2.146 54.148 52.037 -0.058 0.000 0.794 45 A CB -0.564 18.402 19.000 -0.057 0.000 0.794 45 A HN 0.615 8.755 8.150 -0.016 0.000 0.481 46 R N -2.329 118.052 120.500 -0.198 0.000 2.299 46 R HA -0.029 4.082 4.340 -0.382 0.000 0.197 46 R C 0.784 177.000 176.300 -0.140 0.000 0.971 46 R CA -0.524 55.352 56.100 -0.373 0.000 1.030 46 R CB -0.302 29.344 30.300 -1.091 0.000 0.932 46 R HN -0.067 7.992 8.270 -0.135 0.130 0.477 47 G N -1.580 107.202 108.800 -0.030 0.000 2.267 47 G HA2 -0.399 3.571 3.960 0.017 0.000 0.257 47 G HA3 -0.399 3.563 3.960 0.003 0.000 0.257 47 G C -1.159 173.789 174.900 0.081 0.000 0.998 47 G CA 0.290 45.401 45.100 0.019 0.000 0.620 47 G HN -0.493 7.723 8.290 -0.025 0.059 0.529 48 Q N -0.265 119.637 119.800 0.170 0.000 2.337 48 Q HA 0.255 4.682 4.340 0.145 0.000 0.266 48 Q C -1.686 174.474 176.000 0.267 0.000 1.023 48 Q CA -1.130 54.811 55.803 0.229 0.000 0.829 48 Q CB 2.618 31.543 28.738 0.312 0.000 1.306 48 Q HN -0.421 7.845 8.270 0.177 0.109 0.449 49 V N 5.486 125.489 119.914 0.148 0.000 2.487 49 V HA 0.513 4.773 4.120 0.143 -0.054 0.298 49 V C -2.170 173.960 176.094 0.060 0.000 1.028 49 V CA -2.050 60.317 62.300 0.112 0.000 0.860 49 V CB 2.228 34.104 31.823 0.088 0.000 0.991 49 V HN 0.306 8.565 8.190 0.114 0.000 0.427 50 G N 5.387 114.197 108.800 0.018 0.000 3.119 50 G HA2 0.444 4.411 3.960 0.011 0.000 0.206 50 G HA3 0.444 4.345 3.960 -0.070 0.018 0.206 50 G C -2.742 172.194 174.900 0.061 0.000 1.313 50 G CA -2.010 43.088 45.100 -0.003 0.000 1.010 50 G HN -0.181 8.115 8.290 0.010 0.000 0.578 51 L N -0.309 120.947 121.223 0.055 0.000 2.255 51 L HA 0.586 5.335 4.340 0.246 -0.261 0.289 51 L C -0.098 176.878 176.870 0.176 0.000 1.046 51 L CA -0.843 54.086 54.840 0.149 0.000 0.816 51 L CB 0.392 42.497 42.059 0.075 0.000 1.197 51 L HN -0.284 7.943 8.230 -0.006 0.000 0.427 52 V N 6.879 127.002 119.914 0.349 0.000 2.465 52 V HA 0.423 4.688 4.120 0.242 0.000 0.279 52 V C -2.087 174.257 176.094 0.416 0.000 1.045 52 V CA -4.840 57.689 62.300 0.381 0.000 0.938 52 V CB 2.964 35.024 31.823 0.395 0.000 0.986 52 V HN -0.077 8.396 8.190 0.472 0.000 0.467 53 P HA 0.242 4.593 4.420 -0.114 0.000 0.274 53 P C 0.093 177.420 177.300 0.045 0.000 1.291 53 P CA -0.386 62.720 63.100 0.010 0.000 0.815 53 P CB 0.000 31.649 31.700 -0.085 0.000 0.897 54 K N 5.652 125.937 120.400 -0.192 0.000 2.286 54 K HA -0.523 4.173 4.320 0.626 0.000 0.203 54 K C 2.014 178.610 176.600 -0.007 0.000 1.045 54 K CA 3.218 59.466 56.287 -0.065 0.000 0.935 54 K CB -0.984 31.002 32.500 -0.856 0.000 0.737 54 K HN 0.170 8.089 8.250 -0.551 0.000 0.460 55 N N -1.940 116.642 118.700 -0.196 0.000 2.520 55 N HA -0.153 4.518 4.740 -0.116 0.000 0.185 55 N C -0.154 175.316 175.510 -0.067 0.000 1.068 55 N CA 1.560 54.468 53.050 -0.236 0.000 0.911 55 N CB -0.175 38.020 38.487 -0.486 0.000 0.961 55 N HN 0.179 8.326 8.380 -0.297 0.055 0.446 56 Y N -5.117 115.280 120.300 0.162 0.000 2.612 56 Y HA 0.170 4.963 4.550 0.406 0.000 0.250 56 Y C -1.526 174.536 175.900 0.270 0.000 1.175 56 Y CA -2.392 55.887 58.100 0.299 0.000 1.205 56 Y CB 0.342 39.001 38.460 0.331 0.000 1.201 56 Y HN 0.036 8.176 8.280 0.099 0.200 0.532 57 V N -4.419 115.703 119.914 0.347 0.000 3.181 57 V HA 0.719 4.953 4.120 0.189 0.000 0.307 57 V C -2.209 174.016 176.094 0.218 0.000 1.310 57 V CA -2.337 60.122 62.300 0.266 0.000 1.067 57 V CB 4.156 36.168 31.823 0.316 0.000 1.081 57 V HN -0.430 7.753 8.190 0.300 0.187 0.453 58 V N 1.364 121.370 119.914 0.153 0.000 2.569 58 V HA 0.375 4.602 4.120 0.177 0.000 0.301 58 V C -1.559 174.586 176.094 0.087 0.000 1.044 58 V CA -2.907 59.468 62.300 0.125 0.000 0.874 58 V CB 2.787 34.643 31.823 0.055 0.000 1.002 58 V HN 1.096 9.237 8.190 0.118 0.120 0.424 59 V N 10.037 130.018 119.914 0.112 0.000 2.843 59 V HA -0.189 3.877 4.120 -0.090 0.000 0.305 59 V C -0.618 175.482 176.094 0.010 0.000 1.065 59 V CA 1.520 63.824 62.300 0.008 0.000 1.116 59 V CB 0.058 31.903 31.823 0.037 0.000 0.968 59 V HN 0.183 8.496 8.190 0.206 0.000 0.487 60 L N 6.483 127.695 121.223 -0.019 0.000 2.471 60 L HA 0.424 4.768 4.340 0.007 0.000 0.263 60 L C -1.988 174.880 176.870 -0.004 0.000 0.985 60 L CA -0.686 54.151 54.840 -0.005 0.000 0.868 60 L CB 0.942 42.995 42.059 -0.011 0.000 1.203 60 L HN 0.505 8.662 8.230 -0.053 0.041 0.429 61 S N 0.000 115.708 115.700 0.014 0.000 2.498 61 S HA 0.000 4.535 4.470 0.014 -0.057 0.327 61 S CA 0.000 58.214 58.200 0.024 0.000 1.107 61 S CB 0.000 63.236 63.200 0.060 0.000 0.593 61 S HN 0.000 8.321 8.310 0.019 0.000 0.517