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 1ark_1_A DATA FIRST_RESID 1 DATA SEQUENCE TAGKIFRAMY DYMAADADEV SFKDGDAIIN VQAIDEGWMY GTVQRTGRTG DATA SEQUENCE MLPANYVEAI 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 T HA 0.000 4.354 4.350 0.007 0.000 0.228 1 T C 0.000 174.707 174.700 0.011 0.000 1.109 1 T CA 0.000 62.104 62.100 0.007 0.000 1.349 1 T CB 0.000 68.872 68.868 0.006 0.000 0.612 2 A N 1.843 124.672 122.820 0.015 0.000 2.303 2 A HA -0.123 4.215 4.320 0.030 0.000 0.286 2 A C -0.529 177.070 177.584 0.025 0.000 1.429 2 A CA 0.148 52.199 52.037 0.024 0.000 0.738 2 A CB -0.123 18.891 19.000 0.023 0.000 1.149 2 A HN 0.129 8.287 8.150 0.014 0.000 0.364 3 G N -1.130 107.682 108.800 0.020 0.000 4.110 3 G HA2 0.176 4.148 3.960 0.021 0.000 0.292 3 G HA3 0.176 4.138 3.960 0.004 0.000 0.292 3 G C 0.524 175.428 174.900 0.006 0.000 1.020 3 G CA 0.428 45.536 45.100 0.014 0.000 0.808 3 G HN 0.156 8.456 8.290 0.016 0.000 0.474 4 K N 0.138 120.551 120.400 0.022 0.000 2.002 4 K HA -0.157 4.129 4.320 -0.057 0.000 0.209 4 K C 0.876 177.457 176.600 -0.031 0.000 1.048 4 K CA 1.035 57.315 56.287 -0.011 0.000 0.930 4 K CB -0.055 32.483 32.500 0.064 0.000 0.714 4 K HN -0.239 8.035 8.250 0.041 0.000 0.438 5 I N -4.038 116.593 120.570 0.101 0.000 8.641 5 I HA -0.515 3.787 4.170 0.220 0.000 0.126 5 I C -1.652 174.545 176.117 0.132 0.000 1.749 5 I CA 0.693 62.081 61.300 0.148 0.000 2.183 5 I CB 0.373 38.396 38.000 0.038 0.000 3.671 5 I HN -0.542 7.754 8.210 0.143 0.000 0.212 6 F N 0.736 120.657 119.950 -0.049 0.000 2.980 6 F HA 0.343 4.830 4.527 -0.066 0.000 0.335 6 F C -1.530 174.214 175.800 -0.092 0.000 1.210 6 F CA -0.638 57.318 58.000 -0.074 0.000 0.986 6 F CB 4.295 43.242 39.000 -0.089 0.000 1.469 6 F HN -0.495 7.950 8.300 0.241 0.000 0.519 7 R N -1.634 118.917 120.500 0.085 0.000 2.644 7 R HA 0.289 4.611 4.340 -0.031 0.000 0.257 7 R C -2.814 173.424 176.300 -0.104 0.000 1.082 7 R CA -0.089 55.991 56.100 -0.033 0.000 0.927 7 R CB 4.500 34.764 30.300 -0.060 0.000 1.258 7 R HN 0.175 8.555 8.270 0.184 0.000 0.459 8 A N 3.854 126.580 122.820 -0.157 0.000 2.264 8 A HA 0.334 4.483 4.320 -0.285 0.000 0.304 8 A C -1.575 175.936 177.584 -0.121 0.000 1.100 8 A CA -0.960 50.954 52.037 -0.204 0.000 0.839 8 A CB 2.126 21.003 19.000 -0.204 0.000 1.121 8 A HN 0.091 8.175 8.150 -0.110 0.000 0.496 9 M N -1.961 117.527 119.600 -0.186 0.000 2.314 9 M HA 0.234 4.768 4.480 -0.311 -0.240 0.383 9 M C -1.752 174.100 176.300 -0.745 0.000 0.984 9 M CA 0.371 55.363 55.300 -0.514 0.000 0.982 9 M CB 0.903 33.032 32.600 -0.784 0.000 1.745 9 M HN 0.389 8.641 8.290 -0.063 0.000 0.600 10 Y N -3.667 116.792 120.300 0.266 0.000 2.644 10 Y HA 0.100 4.748 4.550 0.163 0.000 0.338 10 Y C -1.752 174.335 175.900 0.312 0.000 1.119 10 Y CA -1.894 56.364 58.100 0.263 0.000 1.060 10 Y CB 3.311 41.949 38.460 0.297 0.000 1.294 10 Y HN -1.032 7.419 8.280 0.285 0.000 0.472 11 D N 1.882 122.516 120.400 0.389 0.000 2.639 11 D HA -0.028 4.845 4.640 0.180 -0.126 0.233 11 D C -0.891 175.485 176.300 0.126 0.000 1.161 11 D CA -1.389 52.732 54.000 0.203 0.000 1.003 11 D CB -0.986 39.892 40.800 0.129 0.000 1.034 11 D HN 0.159 8.764 8.370 0.392 0.000 0.514 12 Y N 4.498 124.722 120.300 -0.127 0.000 2.578 12 Y HA -0.252 4.223 4.550 -0.124 0.000 0.339 12 Y C -1.588 174.132 175.900 -0.300 0.000 1.231 12 Y CA 0.745 58.657 58.100 -0.314 0.000 1.461 12 Y CB 1.008 38.962 38.460 -0.845 0.000 1.323 12 Y HN -0.533 7.761 8.280 0.089 0.039 0.590 13 M N 7.390 126.388 119.600 -1.004 0.000 2.043 13 M HA 0.228 4.459 4.480 -0.415 0.000 0.322 13 M C -1.436 174.391 176.300 -0.788 0.000 0.962 13 M CA -1.471 53.438 55.300 -0.651 0.000 0.927 13 M CB 1.519 33.875 32.600 -0.407 0.000 1.466 13 M HN 0.111 7.553 8.290 -1.414 0.000 0.412 14 A N 6.005 128.551 122.820 -0.456 0.000 2.584 14 A HA -0.149 4.111 4.320 -0.100 0.000 0.239 14 A C -0.073 177.399 177.584 -0.187 0.000 1.043 14 A CA 1.413 53.320 52.037 -0.217 0.000 0.756 14 A CB 0.627 19.576 19.000 -0.084 0.000 0.963 14 A HN -0.063 7.888 8.150 -0.332 0.000 0.511 15 A N 2.773 125.528 122.820 -0.109 0.000 1.975 15 A HA -0.186 4.069 4.320 -0.109 0.000 0.215 15 A C 0.007 177.558 177.584 -0.054 0.000 1.170 15 A CA 1.326 53.316 52.037 -0.079 0.000 0.656 15 A CB 0.097 19.082 19.000 -0.024 0.000 0.821 15 A HN 0.525 8.659 8.150 -0.026 0.000 0.449 16 D N -4.174 116.201 120.400 -0.041 0.000 3.158 16 D HA 0.068 4.686 4.640 -0.036 0.000 0.314 16 D C -0.477 175.807 176.300 -0.026 0.000 1.308 16 D CA -0.536 53.443 54.000 -0.036 0.000 1.001 16 D CB 1.126 41.903 40.800 -0.038 0.000 1.389 16 D HN -0.552 7.801 8.370 -0.029 0.000 0.595 17 A N -1.063 121.744 122.820 -0.021 0.000 2.370 17 A HA 0.080 4.396 4.320 -0.006 0.000 0.238 17 A C -0.621 176.960 177.584 -0.004 0.000 1.289 17 A CA 1.009 53.041 52.037 -0.008 0.000 0.885 17 A CB -0.109 18.888 19.000 -0.004 0.000 0.961 17 A HN 0.115 8.251 8.150 -0.023 0.000 0.499 18 D N -2.458 117.929 120.400 -0.022 0.000 2.423 18 D HA -0.018 4.620 4.640 -0.003 0.000 0.212 18 D C -0.365 175.896 176.300 -0.065 0.000 1.060 18 D CA 0.539 54.517 54.000 -0.037 0.000 0.872 18 D CB 0.987 41.741 40.800 -0.077 0.000 1.012 18 D HN 0.053 8.303 8.370 -0.029 0.102 0.503 19 E N -1.202 118.988 120.200 -0.018 0.000 2.803 19 E HA 0.218 4.756 4.350 -0.012 -0.195 0.250 19 E C -0.172 176.461 176.600 0.055 0.000 1.102 19 E CA -1.319 55.110 56.400 0.049 0.000 1.017 19 E CB 2.280 32.121 29.700 0.235 0.000 1.346 19 E HN -0.807 7.549 8.360 -0.006 0.000 0.532 20 V N -3.631 116.353 119.914 0.117 0.000 3.141 20 V HA 0.355 4.511 4.120 0.061 0.000 0.312 20 V C -1.478 174.633 176.094 0.029 0.000 1.157 20 V CA -2.566 59.791 62.300 0.096 0.000 1.041 20 V CB 2.488 34.413 31.823 0.170 0.000 1.071 20 V HN -0.302 8.005 8.190 0.195 0.000 0.441 21 S N 1.140 116.830 115.700 -0.016 0.000 2.150 21 S HA 0.205 4.635 4.470 -0.265 -0.119 0.171 21 S C -0.846 173.701 174.600 -0.088 0.000 1.620 21 S CA -0.458 57.657 58.200 -0.143 0.000 1.190 21 S CB -0.630 62.519 63.200 -0.085 0.000 1.102 21 S HN 0.148 8.483 8.310 0.042 0.000 0.464 22 F N 1.207 121.238 119.950 0.135 0.000 2.379 22 F HA 0.296 4.870 4.527 0.078 0.000 0.332 22 F C -1.975 173.899 175.800 0.123 0.000 1.096 22 F CA -2.001 56.061 58.000 0.103 0.000 1.105 22 F CB 1.077 40.127 39.000 0.083 0.000 1.189 22 F HN -0.759 6.897 8.300 -1.073 0.000 0.515 23 K N -2.127 118.485 120.400 0.354 0.000 2.258 23 K HA 0.214 4.834 4.320 0.262 -0.142 0.236 23 K C -0.486 176.267 176.600 0.256 0.000 1.008 23 K CA -2.145 54.300 56.287 0.265 0.000 0.869 23 K CB 1.987 34.575 32.500 0.145 0.000 1.171 23 K HN -0.098 8.333 8.250 0.301 0.000 0.447 24 D N 0.327 120.833 120.400 0.177 0.000 2.401 24 D HA -0.321 4.494 4.640 0.036 -0.153 0.254 24 D C 0.719 177.044 176.300 0.042 0.000 1.192 24 D CA 2.100 56.139 54.000 0.066 0.000 0.885 24 D CB -0.471 40.340 40.800 0.020 0.000 1.147 24 D HN 0.060 8.537 8.370 0.178 0.000 0.478 25 G N 6.803 115.612 108.800 0.015 0.000 2.278 25 G HA2 -0.438 3.516 3.960 -0.010 0.000 0.210 25 G HA3 -0.438 3.533 3.960 0.018 0.000 0.210 25 G C -1.339 173.575 174.900 0.025 0.000 1.000 25 G CA -0.322 44.785 45.100 0.010 0.000 0.635 25 G HN -0.112 8.175 8.290 -0.005 0.000 0.495 26 D N 1.398 121.831 120.400 0.055 0.000 2.362 26 D HA 0.045 4.717 4.640 0.053 0.000 0.242 26 D C -1.775 174.544 176.300 0.031 0.000 1.132 26 D CA 0.203 54.241 54.000 0.062 0.000 0.907 26 D CB 1.529 42.402 40.800 0.122 0.000 1.195 26 D HN -0.545 7.798 8.370 0.081 0.075 0.429 27 A N 1.051 123.889 122.820 0.031 0.000 2.299 27 A HA 0.340 4.663 4.320 0.005 0.000 0.332 27 A C -1.771 175.828 177.584 0.026 0.000 1.131 27 A CA -1.512 50.536 52.037 0.019 0.000 0.844 27 A CB 3.082 22.095 19.000 0.021 0.000 1.251 27 A HN 0.201 8.376 8.150 0.041 0.000 0.486 28 I N -3.441 117.146 120.570 0.029 0.000 3.279 28 I HA 0.375 4.567 4.170 0.037 0.000 0.315 28 I C -1.215 174.938 176.117 0.060 0.000 1.225 28 I CA -0.966 60.351 61.300 0.029 0.000 0.947 28 I CB 4.678 42.657 38.000 -0.035 0.000 1.293 28 I HN -0.384 7.852 8.210 0.044 0.000 0.468 29 I N 1.400 121.996 120.570 0.045 0.000 4.883 29 I HA 0.125 4.353 4.170 0.097 0.000 0.180 29 I C -1.288 174.835 176.117 0.010 0.000 1.223 29 I CA -1.175 60.160 61.300 0.059 0.000 1.616 29 I CB 2.222 40.251 38.000 0.048 0.000 1.401 29 I HN 0.211 8.441 8.210 0.033 0.000 0.487 30 N N 0.019 118.719 118.700 -0.000 0.000 3.111 30 N HA 0.044 4.847 4.740 -0.122 -0.137 0.200 30 N C -0.888 174.611 175.510 -0.018 0.000 1.464 30 N CA 0.110 53.119 53.050 -0.068 0.000 0.758 30 N CB -0.543 37.884 38.487 -0.100 0.000 1.548 30 N HN 0.069 8.463 8.380 0.024 0.000 0.595 31 V N 1.597 121.516 119.914 0.009 0.000 2.719 31 V HA 0.001 4.115 4.120 -0.010 0.000 0.252 31 V C -0.604 175.470 176.094 -0.034 0.000 1.065 31 V CA 1.577 63.872 62.300 -0.008 0.000 1.086 31 V CB 1.081 32.900 31.823 -0.006 0.000 0.700 31 V HN 0.083 8.296 8.190 0.038 0.000 0.467 32 Q N -2.226 117.570 119.800 -0.006 0.000 2.693 32 Q HA 0.214 4.536 4.340 -0.031 0.000 0.306 32 Q C -2.261 173.749 176.000 0.016 0.000 0.969 32 Q CA -1.052 54.745 55.803 -0.010 0.000 0.757 32 Q CB 4.759 33.461 28.738 -0.059 0.000 1.494 32 Q HN -0.751 7.514 8.270 0.035 0.026 0.459 33 A N -0.912 121.923 122.820 0.026 0.000 2.483 33 A HA 0.181 4.510 4.320 0.015 0.000 0.298 33 A C -1.235 176.376 177.584 0.045 0.000 1.052 33 A CA 0.462 52.508 52.037 0.016 0.000 0.978 33 A CB 0.644 19.627 19.000 -0.030 0.000 1.506 33 A HN 0.368 8.533 8.150 0.025 0.000 0.388 34 I N 1.064 121.684 120.570 0.084 0.000 3.059 34 I HA -0.168 4.044 4.170 0.070 0.000 0.270 34 I C 0.006 176.167 176.117 0.074 0.000 1.238 34 I CA 1.066 62.419 61.300 0.089 0.000 1.478 34 I CB 0.603 38.688 38.000 0.142 0.000 1.097 34 I HN 0.406 8.684 8.210 0.113 0.000 0.455 35 D N -0.710 119.726 120.400 0.060 0.000 11.016 35 D HA -0.332 4.328 4.640 0.034 0.000 0.361 35 D C -0.703 175.631 176.300 0.056 0.000 3.114 35 D CA 1.891 55.919 54.000 0.046 0.000 2.623 35 D CB 0.750 41.575 40.800 0.042 0.000 1.149 35 D HN -0.555 7.812 8.370 0.053 0.036 0.935 36 E N -1.720 118.505 120.200 0.042 0.000 2.325 36 E HA -0.400 3.967 4.350 0.029 0.000 0.232 36 E C -1.224 175.417 176.600 0.069 0.000 1.276 36 E CA 0.649 57.075 56.400 0.043 0.000 0.717 36 E CB -1.596 28.131 29.700 0.044 0.000 1.192 36 E HN 0.367 8.747 8.360 0.033 0.000 0.380 37 G N -3.750 105.095 108.800 0.076 0.000 3.791 37 G HA2 -0.003 4.064 3.960 0.180 0.000 0.117 37 G HA3 -0.003 4.121 3.960 0.273 0.000 0.117 37 G C -2.194 172.789 174.900 0.137 0.000 1.177 37 G CA 0.231 45.448 45.100 0.195 0.000 1.242 37 G HN -0.012 8.283 8.290 0.039 0.019 0.502 38 W N -1.570 119.726 121.300 -0.007 0.000 3.039 38 W HA 0.605 5.324 4.660 -0.052 -0.090 0.354 38 W C -1.742 174.755 176.519 -0.037 0.000 1.206 38 W CA -0.636 56.688 57.345 -0.035 0.000 1.134 38 W CB 4.209 33.647 29.460 -0.037 0.000 1.493 38 W HN -0.283 8.096 8.180 0.332 0.000 0.591 39 M N -4.486 115.214 119.600 0.167 0.000 2.826 39 M HA 0.379 4.900 4.480 0.069 0.000 0.284 39 M C -1.969 174.396 176.300 0.108 0.000 1.191 39 M CA -1.860 53.474 55.300 0.057 0.000 0.745 39 M CB 3.344 35.876 32.600 -0.113 0.000 1.750 39 M HN 0.544 8.956 8.290 0.202 0.000 0.434 40 Y N -2.770 117.505 120.300 -0.042 0.000 2.376 40 Y HA 0.464 5.272 4.550 0.036 -0.237 0.321 40 Y C -1.727 174.141 175.900 -0.054 0.000 1.189 40 Y CA -0.146 57.948 58.100 -0.010 0.000 1.069 40 Y CB 3.756 42.216 38.460 -0.000 0.000 1.292 40 Y HN 0.169 8.461 8.280 0.021 0.000 0.430 41 G N 2.684 111.601 108.800 0.195 0.000 2.600 41 G HA2 0.146 4.177 3.960 0.119 0.000 0.293 41 G HA3 0.146 4.118 3.960 0.020 0.000 0.293 41 G C -3.122 171.855 174.900 0.128 0.000 1.408 41 G CA 0.292 45.459 45.100 0.111 0.000 0.782 41 G HN -0.212 8.151 8.290 0.122 0.000 0.482 42 T N 1.318 115.928 114.554 0.094 0.000 2.743 42 T HA 0.280 4.853 4.350 0.113 -0.155 0.292 42 T C -0.038 174.711 174.700 0.083 0.000 0.972 42 T CA -0.572 61.584 62.100 0.094 0.000 0.967 42 T CB 0.852 69.765 68.868 0.075 0.000 0.926 42 T HN -0.020 8.263 8.240 0.071 0.000 0.459 43 V N 7.877 127.852 119.914 0.100 0.000 2.441 43 V HA -0.402 3.790 4.120 0.121 0.000 0.279 43 V C 0.355 176.499 176.094 0.083 0.000 0.990 43 V CA 1.487 63.854 62.300 0.111 0.000 1.116 43 V CB -0.897 31.005 31.823 0.132 0.000 0.977 43 V HN 0.795 9.050 8.190 0.109 0.000 0.470 44 Q N 9.209 129.051 119.800 0.072 0.000 2.439 44 Q HA -0.296 4.075 4.340 0.051 0.000 0.211 44 Q C 0.811 176.845 176.000 0.056 0.000 0.978 44 Q CA 2.344 58.181 55.803 0.056 0.000 0.897 44 Q CB -0.088 28.678 28.738 0.048 0.000 0.956 44 Q HN -0.055 8.258 8.270 0.071 0.000 0.483 45 R N -2.300 118.242 120.500 0.069 0.000 2.189 45 R HA -0.127 4.245 4.340 0.053 0.000 0.218 45 R C 0.827 177.159 176.300 0.053 0.000 1.074 45 R CA 1.867 58.005 56.100 0.063 0.000 0.991 45 R CB 0.533 30.881 30.300 0.080 0.000 0.883 45 R HN 0.061 8.324 8.270 0.085 0.059 0.457 46 T N -7.384 107.204 114.554 0.057 0.000 3.434 46 T HA 0.151 4.525 4.350 0.040 0.000 0.279 46 T C 0.842 175.570 174.700 0.046 0.000 0.955 46 T CA 0.328 62.456 62.100 0.047 0.000 1.048 46 T CB 2.481 71.377 68.868 0.048 0.000 1.186 46 T HN -0.403 7.739 8.240 0.066 0.138 0.485 47 G N 2.516 111.349 108.800 0.055 0.000 2.198 47 G HA2 -0.250 3.774 3.960 0.055 0.000 0.156 47 G HA3 -0.250 3.737 3.960 0.045 0.000 0.156 47 G C -1.020 173.916 174.900 0.060 0.000 1.012 47 G CA -0.297 44.835 45.100 0.053 0.000 0.692 47 G HN -0.069 8.259 8.290 0.064 0.000 0.492 48 R N 0.996 121.536 120.500 0.067 0.000 2.490 48 R HA 0.099 4.478 4.340 0.065 0.000 0.280 48 R C -1.050 175.306 176.300 0.095 0.000 1.077 48 R CA 0.002 56.145 56.100 0.072 0.000 1.065 48 R CB 0.914 31.252 30.300 0.063 0.000 1.003 48 R HN -0.577 7.733 8.270 0.067 0.000 0.470 49 T N -0.340 114.283 114.554 0.115 0.000 2.771 49 T HA 0.816 5.470 4.350 0.168 -0.203 0.281 49 T C -0.387 174.429 174.700 0.194 0.000 0.982 49 T CA -2.258 59.951 62.100 0.182 0.000 0.978 49 T CB 1.533 70.525 68.868 0.207 0.000 0.930 49 T HN 0.043 8.346 8.240 0.104 0.000 0.447 50 G N 3.498 112.322 108.800 0.041 0.000 2.731 50 G HA2 0.402 4.246 3.960 -0.194 0.000 0.309 50 G HA3 0.402 4.283 3.960 -0.133 0.000 0.309 50 G C -2.989 171.329 174.900 -0.971 0.000 1.273 50 G CA 0.030 44.951 45.100 -0.299 0.000 0.798 50 G HN -0.360 7.954 8.290 0.039 0.000 0.509 51 M N -0.116 119.064 119.600 -0.700 0.000 2.444 51 M HA 0.656 4.880 4.480 -0.794 -0.221 0.319 51 M C -1.827 174.492 176.300 0.031 0.000 1.183 51 M CA -1.205 53.817 55.300 -0.462 0.000 1.032 51 M CB 2.982 35.447 32.600 -0.225 0.000 1.569 51 M HN -0.019 8.029 8.290 -0.403 0.000 0.468 52 L N -0.027 121.265 121.223 0.114 0.000 2.422 52 L HA 0.566 4.922 4.340 0.026 0.000 0.264 52 L C -2.419 174.244 176.870 -0.345 0.000 0.984 52 L CA -2.931 51.911 54.840 0.004 0.000 0.819 52 L CB 2.428 44.480 42.059 -0.012 0.000 1.330 52 L HN -0.252 8.021 8.230 0.111 0.024 0.410 53 P HA 0.126 3.538 4.420 -1.679 0.000 0.276 53 P C 0.243 177.292 177.300 -0.419 0.000 1.253 53 P CA -0.892 61.558 63.100 -1.084 0.000 0.766 53 P CB 0.319 31.238 31.700 -1.302 0.000 0.845 54 A N 4.940 127.541 122.820 -0.365 0.000 2.125 54 A HA -0.347 3.912 4.320 -0.102 0.000 0.219 54 A C 0.021 177.597 177.584 -0.013 0.000 1.156 54 A CA 2.347 54.304 52.037 -0.133 0.000 0.671 54 A CB -0.555 18.375 19.000 -0.116 0.000 0.794 54 A HN 0.077 7.902 8.150 -0.542 0.000 0.459 55 N N -4.319 114.399 118.700 0.031 0.000 2.461 55 N HA -0.137 4.619 4.740 0.026 0.000 0.188 55 N C 0.024 175.618 175.510 0.141 0.000 1.134 55 N CA 1.318 54.420 53.050 0.087 0.000 0.878 55 N CB 0.206 38.734 38.487 0.068 0.000 0.972 55 N HN -0.130 8.163 8.380 -0.065 0.048 0.456 56 Y N -1.512 118.808 120.300 0.033 0.000 2.740 56 Y HA 0.006 4.890 4.550 0.556 0.000 0.257 56 Y C 0.153 176.152 175.900 0.165 0.000 1.064 56 Y CA 1.171 59.446 58.100 0.293 0.000 1.351 56 Y CB 1.672 40.302 38.460 0.283 0.000 1.439 56 Y HN -0.377 7.919 8.280 0.345 0.192 0.488 57 V N -4.420 115.582 119.914 0.147 0.000 3.133 57 V HA 0.019 4.156 4.120 -0.107 -0.081 0.305 57 V C -0.583 175.533 176.094 0.037 0.000 1.084 57 V CA -1.596 60.664 62.300 -0.067 0.000 1.089 57 V CB 0.952 32.585 31.823 -0.317 0.000 1.073 57 V HN -0.795 7.481 8.190 0.143 0.000 0.477 58 E N 0.195 120.430 120.200 0.058 0.000 2.460 58 E HA 0.297 4.737 4.350 0.151 0.000 0.277 58 E C -1.616 174.980 176.600 -0.007 0.000 1.010 58 E CA -1.931 54.517 56.400 0.080 0.000 0.838 58 E CB 4.777 34.469 29.700 -0.013 0.000 1.448 58 E HN 0.329 8.695 8.360 0.011 0.000 0.462 59 A N -1.367 121.306 122.820 -0.246 0.000 2.242 59 A HA 0.151 3.734 4.320 -1.228 0.000 0.304 59 A C -0.948 176.411 177.584 -0.374 0.000 1.100 59 A CA -0.765 50.850 52.037 -0.704 0.000 0.860 59 A CB 1.215 19.773 19.000 -0.737 0.000 1.168 59 A HN 0.265 8.334 8.150 -0.135 0.000 0.503 60 I N 0.000 120.348 120.570 -0.369 0.000 2.984 60 I HA 0.000 4.068 4.170 -0.170 0.000 0.288 60 I CA 0.000 61.175 61.300 -0.209 0.000 1.566 60 I CB 0.000 37.902 38.000 -0.164 0.000 1.214 60 I HN 0.000 7.913 8.210 -0.495 0.000 0.494