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 1neb_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 4.361 4.350 0.018 0.000 0.228 1 T C 0.000 174.717 174.700 0.028 0.000 1.109 1 T CA 0.000 62.112 62.100 0.020 0.000 1.349 1 T CB 0.000 68.879 68.868 0.018 0.000 0.612 2 A N 1.365 124.204 122.820 0.032 0.000 3.411 2 A HA 0.107 4.460 4.320 0.055 0.000 0.238 2 A C -0.404 177.211 177.584 0.052 0.000 1.140 2 A CA 0.778 52.843 52.037 0.046 0.000 0.980 2 A CB 0.739 19.763 19.000 0.040 0.000 1.371 2 A HN -0.301 7.865 8.150 0.028 0.000 0.700 3 G N -0.740 108.090 108.800 0.050 0.000 3.707 3 G HA2 0.114 4.103 3.960 0.048 0.000 0.286 3 G HA3 0.114 4.096 3.960 0.036 0.000 0.286 3 G C -0.328 174.614 174.900 0.070 0.000 1.112 3 G CA -0.298 44.832 45.100 0.050 0.000 0.861 3 G HN -0.080 8.235 8.290 0.043 0.000 0.534 4 K N -0.391 120.072 120.400 0.106 0.000 2.229 4 K HA -0.043 4.306 4.320 0.048 0.000 0.250 4 K C -0.613 176.090 176.600 0.172 0.000 1.016 4 K CA 0.487 56.845 56.287 0.118 0.000 0.866 4 K CB 0.815 33.427 32.500 0.187 0.000 1.028 4 K HN -0.485 7.749 8.250 0.113 0.083 0.514 5 I N -1.638 118.992 120.570 0.100 0.000 2.582 5 I HA -0.016 4.298 4.170 0.239 0.000 0.292 5 I C -1.707 174.447 176.117 0.062 0.000 1.066 5 I CA -0.410 60.977 61.300 0.144 0.000 1.053 5 I CB 2.447 40.462 38.000 0.025 0.000 1.241 5 I HN -0.182 8.006 8.210 -0.036 0.000 0.421 6 F N 3.635 123.543 119.950 -0.071 0.000 2.613 6 F HA 0.481 4.957 4.527 -0.083 0.000 0.342 6 F C -0.871 174.859 175.800 -0.117 0.000 1.066 6 F CA -1.693 56.251 58.000 -0.094 0.000 1.002 6 F CB 4.123 43.058 39.000 -0.108 0.000 1.319 6 F HN 0.200 8.749 8.300 0.415 0.000 0.495 7 R N -0.734 119.779 120.500 0.022 0.000 2.561 7 R HA 0.549 5.041 4.340 -0.065 -0.191 0.266 7 R C -2.551 173.672 176.300 -0.127 0.000 1.091 7 R CA -0.776 55.283 56.100 -0.068 0.000 0.927 7 R CB 4.752 35.001 30.300 -0.085 0.000 1.240 7 R HN -0.039 8.252 8.270 0.036 0.000 0.449 8 A N 4.149 126.862 122.820 -0.178 0.000 2.309 8 A HA 0.352 4.552 4.320 -0.200 0.000 0.298 8 A C -1.729 175.773 177.584 -0.135 0.000 1.165 8 A CA -1.014 50.908 52.037 -0.191 0.000 0.821 8 A CB 1.778 20.584 19.000 -0.323 0.000 1.102 8 A HN 0.177 8.233 8.150 -0.157 0.000 0.500 9 M N 2.373 121.801 119.600 -0.287 0.000 2.496 9 M HA 0.115 4.702 4.480 -0.328 -0.304 0.330 9 M C -1.949 173.852 176.300 -0.832 0.000 1.133 9 M CA -0.279 54.682 55.300 -0.566 0.000 0.964 9 M CB 0.930 33.058 32.600 -0.786 0.000 1.401 9 M HN -0.037 8.090 8.290 -0.271 0.000 0.520 10 Y N -3.396 116.948 120.300 0.074 0.000 2.433 10 Y HA 0.069 4.599 4.550 -0.034 0.000 0.337 10 Y C -1.207 174.839 175.900 0.243 0.000 1.026 10 Y CA -1.988 56.133 58.100 0.035 0.000 1.037 10 Y CB 3.092 41.350 38.460 -0.337 0.000 1.245 10 Y HN -0.798 7.493 8.280 0.127 0.065 0.443 11 D N 4.562 125.158 120.400 0.327 0.000 2.455 11 D HA -0.123 4.786 4.640 0.214 -0.140 0.234 11 D C -1.299 175.136 176.300 0.226 0.000 1.224 11 D CA -0.383 53.752 54.000 0.226 0.000 0.999 11 D CB -0.994 39.892 40.800 0.143 0.000 1.072 11 D HN 0.078 8.620 8.370 0.286 0.000 0.514 12 Y N 5.579 125.861 120.300 -0.030 0.000 2.298 12 Y HA 0.024 4.600 4.550 0.043 0.000 0.329 12 Y C -1.293 174.494 175.900 -0.188 0.000 1.293 12 Y CA -0.041 57.987 58.100 -0.120 0.000 1.388 12 Y CB 2.039 40.284 38.460 -0.358 0.000 1.309 12 Y HN -0.454 7.873 8.280 0.109 0.018 0.544 13 M N 4.274 123.253 119.600 -1.035 0.000 2.035 13 M HA 0.191 4.401 4.480 -0.451 0.000 0.286 13 M C -1.493 174.297 176.300 -0.849 0.000 0.907 13 M CA -0.878 54.011 55.300 -0.686 0.000 0.935 13 M CB 1.686 34.060 32.600 -0.376 0.000 1.557 13 M HN -0.171 7.097 8.290 -1.703 0.000 0.426 14 A N 4.934 127.423 122.820 -0.553 0.000 2.563 14 A HA -0.177 4.018 4.320 -0.209 0.000 0.256 14 A C -1.019 176.443 177.584 -0.204 0.000 1.056 14 A CA 1.648 53.520 52.037 -0.275 0.000 0.775 14 A CB -0.143 18.804 19.000 -0.089 0.000 0.973 14 A HN 0.049 7.948 8.150 -0.418 0.000 0.516 15 A N 4.492 127.219 122.820 -0.154 0.000 2.081 15 A HA -0.080 4.173 4.320 -0.112 0.000 0.214 15 A C 0.002 177.550 177.584 -0.059 0.000 1.158 15 A CA 0.497 52.475 52.037 -0.099 0.000 0.724 15 A CB 0.585 19.543 19.000 -0.071 0.000 0.826 15 A HN 0.762 8.841 8.150 -0.118 0.000 0.463 16 D N -2.514 117.860 120.400 -0.044 0.000 2.801 16 D HA 0.139 4.759 4.640 -0.034 0.000 0.277 16 D C -0.702 175.588 176.300 -0.017 0.000 1.125 16 D CA -0.778 53.201 54.000 -0.034 0.000 1.102 16 D CB 2.544 43.317 40.800 -0.045 0.000 1.400 16 D HN -0.740 7.745 8.370 -0.036 -0.136 0.601 17 A N -1.285 121.528 122.820 -0.012 0.000 2.411 17 A HA 0.128 4.458 4.320 0.016 0.000 0.251 17 A C -0.709 176.886 177.584 0.020 0.000 1.317 17 A CA 0.598 52.639 52.037 0.008 0.000 0.904 17 A CB -0.048 18.955 19.000 0.005 0.000 0.993 17 A HN 0.186 8.324 8.150 -0.020 0.000 0.504 18 D N -2.641 117.760 120.400 0.002 0.000 2.240 18 D HA -0.045 4.601 4.640 0.010 0.000 0.206 18 D C -0.280 176.061 176.300 0.067 0.000 0.963 18 D CA 1.501 55.499 54.000 -0.004 0.000 0.863 18 D CB 0.935 41.675 40.800 -0.100 0.000 0.973 18 D HN 0.143 8.404 8.370 -0.015 0.100 0.501 19 E N -4.862 115.401 120.200 0.105 0.000 2.476 19 E HA 0.261 4.969 4.350 0.262 -0.201 0.246 19 E C -1.444 175.275 176.600 0.198 0.000 0.872 19 E CA -1.416 55.129 56.400 0.241 0.000 0.867 19 E CB 2.719 32.686 29.700 0.445 0.000 1.533 19 E HN -0.808 7.594 8.360 0.070 0.000 0.399 20 V N -3.211 116.851 119.914 0.246 0.000 3.707 20 V HA 0.484 4.666 4.120 0.102 0.000 0.293 20 V C -1.582 174.574 176.094 0.103 0.000 1.307 20 V CA -3.224 59.172 62.300 0.160 0.000 0.971 20 V CB 1.622 33.552 31.823 0.177 0.000 1.263 20 V HN -0.528 7.872 8.190 0.349 0.000 0.473 21 S N -0.255 115.478 115.700 0.054 0.000 2.677 21 S HA 0.201 4.487 4.470 -0.306 0.000 0.283 21 S C -1.089 173.504 174.600 -0.012 0.000 1.159 21 S CA -0.523 57.603 58.200 -0.122 0.000 1.001 21 S CB 1.928 65.065 63.200 -0.105 0.000 1.032 21 S HN -0.188 8.186 8.310 0.106 0.000 0.487 22 F N -1.069 118.962 119.950 0.135 0.000 2.613 22 F HA 0.325 4.894 4.527 0.071 0.000 0.310 22 F C -2.236 173.635 175.800 0.118 0.000 1.085 22 F CA -1.915 56.147 58.000 0.103 0.000 0.945 22 F CB 2.096 41.153 39.000 0.096 0.000 1.298 22 F HN -0.125 7.548 8.300 -1.044 0.000 0.455 23 K N -0.193 120.414 120.400 0.345 0.000 2.240 23 K HA 0.064 4.514 4.320 0.217 0.000 0.237 23 K C -0.165 176.597 176.600 0.271 0.000 1.027 23 K CA -0.789 55.647 56.287 0.248 0.000 0.937 23 K CB 1.589 34.169 32.500 0.135 0.000 1.171 23 K HN 0.254 8.679 8.250 0.291 0.000 0.479 24 D N -0.570 119.925 120.400 0.159 0.000 2.358 24 D HA -0.295 4.479 4.640 0.060 -0.098 0.258 24 D C 0.908 177.223 176.300 0.026 0.000 1.223 24 D CA 1.571 55.610 54.000 0.063 0.000 0.886 24 D CB -0.331 40.471 40.800 0.004 0.000 1.120 24 D HN -0.080 8.371 8.370 0.134 0.000 0.482 25 G N 7.830 116.629 108.800 -0.001 0.000 2.316 25 G HA2 -0.333 3.605 3.960 -0.037 0.000 0.203 25 G HA3 -0.333 3.626 3.960 -0.003 0.000 0.203 25 G C -0.244 174.654 174.900 -0.002 0.000 0.999 25 G CA -0.437 44.656 45.100 -0.013 0.000 0.649 25 G HN 0.759 8.931 8.290 -0.017 0.108 0.489 26 D N 2.518 122.934 120.400 0.027 0.000 2.443 26 D HA -0.128 4.533 4.640 0.034 0.000 0.234 26 D C -1.579 174.707 176.300 -0.024 0.000 1.172 26 D CA 1.117 55.132 54.000 0.025 0.000 0.878 26 D CB 1.577 42.429 40.800 0.087 0.000 1.204 26 D HN -0.594 7.748 8.370 0.064 0.067 0.453 27 A N 1.981 124.792 122.820 -0.014 0.000 2.288 27 A HA 0.548 4.993 4.320 -0.019 -0.136 0.320 27 A C -1.078 176.489 177.584 -0.030 0.000 1.217 27 A CA -1.235 50.791 52.037 -0.017 0.000 0.840 27 A CB 2.104 21.103 19.000 -0.002 0.000 1.179 27 A HN 0.258 8.409 8.150 0.003 0.000 0.504 28 I N 1.675 122.227 120.570 -0.030 0.000 3.279 28 I HA 0.326 4.454 4.170 -0.069 0.000 0.315 28 I C -1.749 174.340 176.117 -0.046 0.000 1.187 28 I CA -1.526 59.730 61.300 -0.072 0.000 0.953 28 I CB 4.882 42.780 38.000 -0.170 0.000 1.279 28 I HN -0.562 7.652 8.210 0.006 0.000 0.465 29 I N -4.077 116.402 120.570 -0.151 0.000 2.934 29 I HA 0.354 4.439 4.170 -0.141 0.000 0.306 29 I C -1.972 173.866 176.117 -0.465 0.000 1.110 29 I CA -1.735 59.432 61.300 -0.222 0.000 1.019 29 I CB 3.481 41.434 38.000 -0.077 0.000 1.227 29 I HN -0.033 8.078 8.210 -0.166 0.000 0.434 30 N N 3.193 121.484 118.700 -0.682 0.000 3.124 30 N HA -0.044 4.381 4.740 -0.525 0.000 0.284 30 N C 0.319 175.708 175.510 -0.202 0.000 1.209 30 N CA -1.014 51.709 53.050 -0.545 0.000 1.149 30 N CB -1.660 36.425 38.487 -0.670 0.000 1.434 30 N HN 0.288 8.259 8.380 -0.681 0.000 0.529 31 V N 2.640 122.481 119.914 -0.122 0.000 2.380 31 V HA -0.337 3.775 4.120 -0.013 0.000 0.251 31 V C 0.911 177.033 176.094 0.048 0.000 1.063 31 V CA 2.174 64.472 62.300 -0.004 0.000 1.055 31 V CB 0.024 31.876 31.823 0.048 0.000 0.657 31 V HN -0.100 7.950 8.190 -0.167 0.040 0.455 32 Q N -5.485 114.359 119.800 0.074 0.000 2.869 32 Q HA 0.156 4.517 4.340 0.034 0.000 0.322 32 Q C -2.362 173.680 176.000 0.070 0.000 0.832 32 Q CA -0.802 55.042 55.803 0.068 0.000 0.791 32 Q CB 4.012 32.800 28.738 0.084 0.000 1.412 32 Q HN -0.753 7.542 8.270 0.066 0.015 0.483 33 A N -2.639 120.210 122.820 0.049 0.000 2.594 33 A HA 0.341 4.714 4.320 0.089 0.000 0.296 33 A C -1.167 176.438 177.584 0.035 0.000 1.056 33 A CA 0.019 52.089 52.037 0.055 0.000 0.693 33 A CB 1.471 20.496 19.000 0.041 0.000 1.278 33 A HN 0.105 8.272 8.150 0.029 0.000 0.408 34 I N 1.241 121.837 120.570 0.042 0.000 2.315 34 I HA -0.233 3.941 4.170 0.006 0.000 0.233 34 I C 0.591 176.726 176.117 0.030 0.000 1.067 34 I CA 1.862 63.177 61.300 0.025 0.000 1.376 34 I CB 0.748 38.766 38.000 0.030 0.000 1.143 34 I HN 0.574 8.825 8.210 0.067 0.000 0.421 35 D N -4.301 116.125 120.400 0.043 0.000 2.090 35 D HA -0.053 4.609 4.640 0.037 0.000 0.132 35 D C -0.611 175.720 176.300 0.051 0.000 1.489 35 D CA 0.610 54.634 54.000 0.040 0.000 1.067 35 D CB 0.768 41.585 40.800 0.029 0.000 2.840 35 D HN 0.084 8.488 8.370 0.057 0.000 0.222 36 E N 0.901 121.135 120.200 0.056 0.000 2.580 36 E HA 0.247 4.639 4.350 0.069 0.000 0.248 36 E C -1.343 175.314 176.600 0.095 0.000 1.018 36 E CA 0.271 56.711 56.400 0.068 0.000 0.775 36 E CB 0.367 30.098 29.700 0.050 0.000 1.378 36 E HN 0.024 8.414 8.360 0.050 0.000 0.401 37 G N 2.435 111.321 108.800 0.143 0.000 2.225 37 G HA2 -0.105 4.024 3.960 0.282 0.000 0.184 37 G HA3 -0.105 3.951 3.960 0.161 0.000 0.184 37 G C -1.512 173.616 174.900 0.381 0.000 2.549 37 G CA -0.009 45.231 45.100 0.232 0.000 0.925 37 G HN 0.108 8.478 8.290 0.134 0.000 0.550 38 W N 0.072 121.380 121.300 0.013 0.000 3.058 38 W HA -0.479 4.335 4.660 0.016 -0.144 0.179 38 W C -1.257 175.288 176.519 0.044 0.000 0.637 38 W CA 1.286 58.645 57.345 0.023 0.000 0.461 38 W CB -0.916 28.556 29.460 0.021 0.000 2.813 38 W HN -0.346 8.072 8.180 0.398 0.000 0.413 39 M N -5.001 114.761 119.600 0.270 0.000 2.803 39 M HA 0.327 4.914 4.480 0.177 0.000 0.283 39 M C -2.151 174.318 176.300 0.282 0.000 1.149 39 M CA -0.566 54.847 55.300 0.189 0.000 0.852 39 M CB 3.002 35.638 32.600 0.060 0.000 1.731 39 M HN 0.550 8.896 8.290 0.283 0.114 0.483 40 Y N -0.746 119.570 120.300 0.027 0.000 2.361 40 Y HA 0.434 5.175 4.550 0.081 -0.142 0.328 40 Y C -2.267 173.615 175.900 -0.030 0.000 1.044 40 Y CA -0.498 57.620 58.100 0.031 0.000 1.085 40 Y CB 3.604 42.079 38.460 0.024 0.000 1.194 40 Y HN -0.252 8.119 8.280 0.153 0.000 0.438 41 G N 4.395 112.915 108.800 -0.466 0.000 2.708 41 G HA2 0.451 4.278 3.960 -0.313 0.000 0.289 41 G HA3 0.451 4.244 3.960 -0.278 0.000 0.289 41 G C -2.987 171.682 174.900 -0.384 0.000 1.416 41 G CA -0.505 44.376 45.100 -0.366 0.000 0.829 41 G HN -0.124 7.855 8.290 -0.518 0.000 0.480 42 T N 2.198 116.611 114.554 -0.236 0.000 2.912 42 T HA 0.517 4.890 4.350 -0.172 -0.127 0.326 42 T C 0.369 175.025 174.700 -0.074 0.000 1.080 42 T CA -0.838 61.171 62.100 -0.153 0.000 1.000 42 T CB 0.622 69.421 68.868 -0.114 0.000 1.008 42 T HN 0.178 8.299 8.240 -0.199 0.000 0.473 43 V N 5.302 125.201 119.914 -0.024 0.000 2.539 43 V HA -0.331 3.791 4.120 0.003 0.000 0.300 43 V C 0.098 176.200 176.094 0.014 0.000 1.019 43 V CA 0.306 62.620 62.300 0.024 0.000 1.160 43 V CB -0.787 31.100 31.823 0.108 0.000 0.901 43 V HN -0.108 8.074 8.190 -0.012 0.000 0.481 44 Q N 7.886 127.690 119.800 0.006 0.000 2.482 44 Q HA -0.132 4.210 4.340 0.004 0.000 0.209 44 Q C 0.933 176.945 176.000 0.020 0.000 0.961 44 Q CA 1.052 56.859 55.803 0.008 0.000 0.945 44 Q CB -0.793 27.946 28.738 0.002 0.000 1.012 44 Q HN 0.015 8.283 8.270 -0.003 0.000 0.515 45 R N -0.752 119.769 120.500 0.035 0.000 2.055 45 R HA -0.124 4.235 4.340 0.032 0.000 0.226 45 R C 1.046 177.366 176.300 0.034 0.000 1.135 45 R CA 2.585 58.709 56.100 0.040 0.000 0.959 45 R CB 0.365 30.702 30.300 0.063 0.000 0.854 45 R HN 0.179 8.398 8.270 0.045 0.078 0.431 46 T N -7.569 107.008 114.554 0.038 0.000 2.959 46 T HA 0.124 4.489 4.350 0.025 0.000 0.254 46 T C 0.791 175.506 174.700 0.024 0.000 1.003 46 T CA -0.108 62.010 62.100 0.030 0.000 0.950 46 T CB 1.585 70.474 68.868 0.034 0.000 1.090 46 T HN -0.572 7.696 8.240 0.048 0.000 0.503 47 G N 3.649 112.463 108.800 0.023 0.000 2.130 47 G HA2 -0.417 3.620 3.960 0.008 0.000 0.216 47 G HA3 -0.417 3.552 3.960 0.014 0.000 0.216 47 G C -1.303 173.606 174.900 0.015 0.000 0.999 47 G CA -0.196 44.913 45.100 0.014 0.000 0.686 47 G HN -0.264 8.043 8.290 0.029 0.000 0.515 48 R N 0.642 121.156 120.500 0.023 0.000 2.234 48 R HA 0.071 4.426 4.340 0.025 0.000 0.324 48 R C -1.104 175.198 176.300 0.004 0.000 1.054 48 R CA -0.744 55.371 56.100 0.025 0.000 0.912 48 R CB 0.928 31.253 30.300 0.043 0.000 1.030 48 R HN -0.638 7.652 8.270 0.033 0.000 0.455 49 T N 4.647 119.196 114.554 -0.007 0.000 2.837 49 T HA 0.375 4.758 4.350 -0.173 -0.136 0.285 49 T C -0.334 174.339 174.700 -0.045 0.000 0.984 49 T CA -0.576 61.472 62.100 -0.087 0.000 1.049 49 T CB 1.158 70.007 68.868 -0.032 0.000 0.947 49 T HN 0.137 8.387 8.240 0.017 0.000 0.472 50 G N 3.810 112.506 108.800 -0.173 0.000 2.349 50 G HA2 0.201 4.336 3.960 0.291 0.000 0.294 50 G HA3 0.201 4.236 3.960 0.125 0.000 0.294 50 G C -2.576 172.380 174.900 0.092 0.000 1.380 50 G CA 0.233 45.384 45.100 0.084 0.000 0.811 50 G HN -0.181 7.855 8.290 -0.423 0.000 0.519 51 M N 0.068 119.867 119.600 0.333 0.000 2.240 51 M HA 0.263 5.227 4.480 0.488 -0.191 0.333 51 M C -0.786 175.808 176.300 0.489 0.000 1.110 51 M CA 1.614 57.174 55.300 0.434 0.000 1.173 51 M CB 1.572 34.404 32.600 0.387 0.000 1.458 51 M HN -0.155 8.321 8.290 0.310 0.000 0.458 52 L N -1.809 119.682 121.223 0.447 0.000 2.354 52 L HA 0.606 5.216 4.340 0.451 0.000 0.264 52 L C -2.357 174.410 176.870 -0.171 0.000 1.008 52 L CA -3.623 51.394 54.840 0.295 0.000 0.819 52 L CB 1.787 43.922 42.059 0.128 0.000 1.339 52 L HN 0.263 8.593 8.230 0.384 0.131 0.420 53 P HA 0.140 2.686 4.420 -3.124 0.000 0.274 53 P C -0.611 176.285 177.300 -0.673 0.000 1.291 53 P CA -0.128 61.937 63.100 -1.724 0.000 0.815 53 P CB 0.048 30.701 31.700 -1.744 0.000 0.897 54 A N 5.421 127.921 122.820 -0.533 0.000 2.019 54 A HA -0.310 3.947 4.320 -0.105 0.000 0.219 54 A C 0.455 177.980 177.584 -0.098 0.000 1.164 54 A CA 2.619 54.547 52.037 -0.182 0.000 0.644 54 A CB -0.629 18.313 19.000 -0.096 0.000 0.805 54 A HN 0.248 7.972 8.150 -0.709 0.000 0.449 55 N N -4.581 114.027 118.700 -0.153 0.000 2.449 55 N HA -0.150 4.613 4.740 0.039 0.000 0.191 55 N C -0.652 175.016 175.510 0.263 0.000 1.161 55 N CA 1.037 54.101 53.050 0.024 0.000 0.863 55 N CB 0.098 38.573 38.487 -0.020 0.000 0.980 55 N HN 0.133 8.266 8.380 -0.360 0.030 0.458 56 Y N -2.434 117.820 120.300 -0.077 0.000 2.589 56 Y HA 0.076 4.846 4.550 0.366 0.000 0.271 56 Y C -0.711 175.331 175.900 0.236 0.000 1.107 56 Y CA 0.077 58.302 58.100 0.209 0.000 1.273 56 Y CB 2.403 40.909 38.460 0.077 0.000 1.266 56 Y HN -0.348 7.790 8.280 0.096 0.199 0.504 57 V N -3.965 116.058 119.914 0.183 0.000 2.966 57 V HA 0.284 4.394 4.120 -0.017 0.000 0.317 57 V C -1.101 175.023 176.094 0.050 0.000 1.070 57 V CA -3.025 59.294 62.300 0.031 0.000 1.008 57 V CB 1.828 33.601 31.823 -0.083 0.000 1.070 57 V HN -0.625 7.641 8.190 0.128 0.000 0.457 58 E N -1.455 118.763 120.200 0.030 0.000 2.437 58 E HA 0.243 4.632 4.350 0.065 0.000 0.280 58 E C -1.918 174.611 176.600 -0.120 0.000 1.044 58 E CA -1.762 54.642 56.400 0.007 0.000 0.826 58 E CB 2.034 31.710 29.700 -0.040 0.000 1.358 58 E HN -0.421 7.938 8.360 -0.003 0.000 0.459 59 A N -0.391 122.252 122.820 -0.295 0.000 2.272 59 A HA 0.174 3.827 4.320 -1.112 0.000 0.275 59 A C -0.469 176.893 177.584 -0.369 0.000 1.096 59 A CA -0.250 51.389 52.037 -0.663 0.000 0.822 59 A CB 0.790 19.380 19.000 -0.684 0.000 1.088 59 A HN 0.326 8.365 8.150 -0.185 0.000 0.495 60 I N 0.000 120.354 120.570 -0.360 0.000 2.984 60 I HA 0.000 4.065 4.170 -0.176 0.000 0.288 60 I CA 0.000 61.174 61.300 -0.211 0.000 1.566 60 I CB 0.000 37.897 38.000 -0.171 0.000 1.214 60 I HN 0.000 7.925 8.210 -0.476 0.000 0.494