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 2elk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGFDE NWGADEELLL IDACETLGLG NWADIADYVG NARTKEECRD DATA SEQUENCE HYLKTYIE 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 3.949 3.960 -0.018 0.000 0.244 1 G C 0.000 174.891 174.900 -0.016 0.000 0.946 1 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 2 S N -1.420 114.270 115.700 -0.016 0.000 2.830 2 S HA 0.058 4.518 4.470 -0.015 0.000 0.249 2 S C 1.089 175.677 174.600 -0.019 0.000 1.084 2 S CA -0.167 58.023 58.200 -0.016 0.000 0.852 2 S CB 1.678 64.871 63.200 -0.013 0.000 0.802 2 S HN 0.098 8.398 8.310 -0.016 0.000 0.481 3 S N 2.594 118.282 115.700 -0.021 0.000 2.362 3 S HA -0.013 4.443 4.470 -0.023 0.000 0.221 3 S C 0.269 174.851 174.600 -0.031 0.000 1.032 3 S CA 0.375 58.560 58.200 -0.025 0.000 0.973 3 S CB 0.237 63.421 63.200 -0.026 0.000 0.849 3 S HN -0.332 7.966 8.310 -0.020 0.000 0.465 4 G N 2.167 110.947 108.800 -0.034 0.000 2.359 4 G HA2 -0.205 3.730 3.960 -0.042 0.000 0.298 4 G HA3 -0.205 3.732 3.960 -0.038 0.000 0.298 4 G C -0.637 174.233 174.900 -0.049 0.000 1.030 4 G CA -0.098 44.978 45.100 -0.040 0.000 1.149 4 G HN 0.125 8.397 8.290 -0.031 0.000 0.512 5 S N -0.047 115.619 115.700 -0.057 0.000 2.560 5 S HA -0.121 4.308 4.470 -0.069 0.000 0.276 5 S C -0.336 174.213 174.600 -0.085 0.000 1.350 5 S CA 0.754 58.910 58.200 -0.074 0.000 1.024 5 S CB 0.671 63.818 63.200 -0.087 0.000 0.864 5 S HN -0.101 8.178 8.310 -0.052 0.000 0.536 6 S N 0.877 116.516 115.700 -0.101 0.000 2.575 6 S HA 0.189 4.602 4.470 -0.095 0.000 0.278 6 S C -0.718 173.798 174.600 -0.140 0.000 1.139 6 S CA -0.559 57.582 58.200 -0.099 0.000 0.954 6 S CB 2.037 65.197 63.200 -0.067 0.000 1.054 6 S HN 0.134 8.379 8.310 -0.107 0.000 0.483 7 G N 3.675 112.387 108.800 -0.146 0.000 2.491 7 G HA2 -0.034 3.884 3.960 -0.069 0.000 0.183 7 G HA3 -0.034 3.687 3.960 -0.397 0.000 0.183 7 G C -2.330 172.494 174.900 -0.126 0.000 1.221 7 G CA 0.446 45.429 45.100 -0.194 0.000 0.996 7 G HN 0.303 8.527 8.290 -0.111 0.000 0.474 8 F N 1.580 121.529 119.950 -0.002 0.000 2.406 8 F HA 0.347 4.875 4.527 0.002 0.000 0.358 8 F C -1.187 174.619 175.800 0.010 0.000 1.161 8 F CA -1.397 56.605 58.000 0.004 0.000 1.185 8 F CB -0.034 38.971 39.000 0.008 0.000 1.421 8 F HN -0.181 7.425 8.300 -1.156 0.000 0.576 9 D N 5.914 126.348 120.400 0.057 0.000 2.425 9 D HA 0.072 4.742 4.640 0.049 0.000 0.240 9 D C -0.646 175.715 176.300 0.101 0.000 1.080 9 D CA 0.169 54.193 54.000 0.041 0.000 0.836 9 D CB 1.692 42.475 40.800 -0.028 0.000 1.125 9 D HN -0.028 8.372 8.370 0.050 0.000 0.525 10 E N 3.345 123.627 120.200 0.137 0.000 2.338 10 E HA 0.075 4.537 4.350 0.188 0.000 0.231 10 E C -1.720 174.996 176.600 0.194 0.000 1.231 10 E CA -0.393 56.108 56.400 0.168 0.000 1.490 10 E CB 0.087 29.876 29.700 0.149 0.000 1.360 10 E HN 0.367 8.808 8.360 0.135 0.000 0.435 11 N N -0.677 118.141 118.700 0.197 0.000 2.454 11 N HA 0.088 4.991 4.740 0.271 0.000 0.291 11 N C -0.632 175.045 175.510 0.279 0.000 1.079 11 N CA 0.164 53.350 53.050 0.228 0.000 0.893 11 N CB 1.077 39.642 38.487 0.130 0.000 1.512 11 N HN -0.878 7.498 8.380 0.148 0.093 0.497 12 W N 3.910 125.257 121.300 0.078 0.000 1.777 12 W HA -0.011 4.648 4.660 -0.002 0.000 0.376 12 W C -0.336 176.207 176.519 0.041 0.000 1.628 12 W CA 0.062 57.437 57.345 0.049 0.000 1.760 12 W CB 0.750 30.277 29.460 0.111 0.000 1.367 12 W HN 0.089 8.637 8.180 0.614 0.000 0.722 13 G N -5.213 103.741 108.800 0.256 0.000 2.519 13 G HA2 0.279 4.317 3.960 0.131 0.000 0.307 13 G HA3 0.279 4.359 3.960 0.069 -0.079 0.307 13 G C -1.004 174.006 174.900 0.183 0.000 1.266 13 G CA -1.263 43.926 45.100 0.148 0.000 0.970 13 G HN -0.172 8.342 8.290 0.281 -0.056 0.481 14 A N 2.587 125.485 122.820 0.129 0.000 2.009 14 A HA -0.448 3.954 4.320 0.137 0.000 0.222 14 A C 1.340 179.007 177.584 0.138 0.000 1.175 14 A CA 3.066 55.177 52.037 0.123 0.000 0.651 14 A CB -0.796 18.252 19.000 0.080 0.000 0.815 14 A HN 0.687 8.897 8.150 0.099 0.000 0.459 15 D N -1.761 118.706 120.400 0.112 0.000 2.083 15 D HA -0.217 4.478 4.640 0.091 0.000 0.199 15 D C 1.947 178.343 176.300 0.162 0.000 0.980 15 D CA 3.021 57.080 54.000 0.098 0.000 0.851 15 D CB -1.104 39.720 40.800 0.040 0.000 0.997 15 D HN 0.282 8.673 8.370 0.089 0.033 0.449 16 E N -1.727 118.574 120.200 0.168 0.000 2.333 16 E HA -0.291 4.202 4.350 0.238 0.000 0.198 16 E C 2.478 179.457 176.600 0.631 0.000 1.007 16 E CA 2.821 59.397 56.400 0.294 0.000 0.845 16 E CB -1.284 28.386 29.700 -0.051 0.000 0.766 16 E HN 0.433 8.849 8.360 0.093 0.000 0.507 17 E N -0.768 119.735 120.200 0.505 0.000 2.190 17 E HA -0.086 4.584 4.350 0.532 0.000 0.191 17 E C 2.017 178.812 176.600 0.324 0.000 0.978 17 E CA 1.922 58.589 56.400 0.445 0.000 0.839 17 E CB 0.502 30.399 29.700 0.327 0.000 0.787 17 E HN 0.417 8.841 8.360 0.369 0.158 0.473 18 L N 0.966 122.347 121.223 0.262 0.000 2.127 18 L HA -0.166 4.295 4.340 0.202 0.000 0.203 18 L C 0.919 177.942 176.870 0.255 0.000 1.080 18 L CA 3.180 58.150 54.840 0.216 0.000 0.768 18 L CB -0.089 42.066 42.059 0.159 0.000 0.924 18 L HN -0.142 8.038 8.230 0.248 0.199 0.444 19 L N -2.564 118.829 121.223 0.284 0.000 2.046 19 L HA -0.396 4.206 4.340 0.437 0.000 0.208 19 L C 2.113 179.233 176.870 0.416 0.000 1.077 19 L CA 3.058 58.124 54.840 0.377 0.000 0.747 19 L CB -0.844 41.380 42.059 0.276 0.000 0.896 19 L HN -0.060 8.324 8.230 0.257 0.000 0.432 20 L N -1.243 120.219 121.223 0.397 0.000 1.990 20 L HA -0.359 4.202 4.340 0.368 0.000 0.213 20 L C 1.418 178.432 176.870 0.240 0.000 1.072 20 L CA 3.246 58.308 54.840 0.369 0.000 0.755 20 L CB -0.419 41.910 42.059 0.449 0.000 0.889 20 L HN -0.799 7.683 8.230 0.420 0.000 0.432 21 I N -1.425 119.305 120.570 0.266 0.000 2.072 21 I HA -0.652 3.636 4.170 0.198 0.000 0.235 21 I C 1.600 177.763 176.117 0.077 0.000 1.058 21 I CA 4.627 66.047 61.300 0.199 0.000 1.320 21 I CB -0.599 37.545 38.000 0.241 0.000 1.047 21 I HN -0.947 7.452 8.210 0.315 0.000 0.397 22 D N -0.807 119.653 120.400 0.099 0.000 2.200 22 D HA -0.453 4.198 4.640 0.019 0.000 0.192 22 D C 2.084 178.295 176.300 -0.149 0.000 1.008 22 D CA 3.302 57.317 54.000 0.025 0.000 0.872 22 D CB -0.124 40.753 40.800 0.129 0.000 0.923 22 D HN -0.553 7.914 8.370 0.161 0.000 0.447 23 A N -1.095 121.590 122.820 -0.225 0.000 1.854 23 A HA -0.214 3.699 4.320 -0.679 0.000 0.214 23 A C 2.344 179.747 177.584 -0.301 0.000 1.192 23 A CA 3.227 54.998 52.037 -0.443 0.000 0.611 23 A CB -0.547 18.224 19.000 -0.382 0.000 0.832 23 A HN -0.037 8.074 8.150 -0.044 0.013 0.442 24 C N -1.712 117.443 119.300 -0.242 0.000 2.396 24 C HA -0.404 3.776 4.460 -0.467 0.000 0.277 24 C C 2.487 177.312 174.990 -0.275 0.000 1.231 24 C CA 4.353 63.164 59.018 -0.344 0.000 1.775 24 C CB -1.544 25.969 27.740 -0.378 0.000 2.036 24 C HN 0.296 8.374 8.230 -0.150 0.062 0.484 25 E N -2.162 117.928 120.200 -0.184 0.000 2.276 25 E HA 0.004 4.266 4.350 -0.147 0.000 0.193 25 E C 1.423 177.935 176.600 -0.147 0.000 0.983 25 E CA 2.077 58.394 56.400 -0.139 0.000 0.861 25 E CB 0.197 29.852 29.700 -0.076 0.000 0.817 25 E HN -0.304 7.952 8.360 -0.151 0.014 0.485 26 T N 0.201 114.646 114.554 -0.182 0.000 2.739 26 T HA -0.163 4.106 4.350 -0.134 0.000 0.246 26 T C 1.491 176.070 174.700 -0.202 0.000 1.058 26 T CA 2.523 64.510 62.100 -0.188 0.000 1.184 26 T CB 0.234 68.952 68.868 -0.250 0.000 0.887 26 T HN -0.145 7.772 8.240 -0.205 0.200 0.408 27 L N -2.368 118.694 121.223 -0.269 0.000 2.072 27 L HA -0.173 4.062 4.340 -0.175 0.000 0.205 27 L C 0.774 177.513 176.870 -0.219 0.000 1.079 27 L CA 1.226 55.930 54.840 -0.225 0.000 0.752 27 L CB 0.733 42.647 42.059 -0.243 0.000 0.906 27 L HN -0.208 7.721 8.230 -0.351 0.090 0.436 28 G N -4.468 104.165 108.800 -0.277 0.000 2.742 28 G HA2 -0.150 3.821 3.960 -0.301 0.000 0.686 28 G HA3 -0.150 3.657 3.960 -0.254 0.000 0.686 28 G C -0.200 174.423 174.900 -0.463 0.000 1.220 28 G CA -0.826 44.088 45.100 -0.310 0.000 0.783 28 G HN -0.425 7.574 8.290 -0.301 0.110 0.646 29 L N 2.560 123.429 121.223 -0.590 0.000 2.217 29 L HA -0.159 3.357 4.340 -1.374 0.000 0.211 29 L C 1.215 177.587 176.870 -0.830 0.000 1.107 29 L CA 1.469 55.711 54.840 -0.996 0.000 0.783 29 L CB -0.167 41.328 42.059 -0.940 0.000 0.919 29 L HN 0.450 8.393 8.230 -0.479 0.000 0.442 30 G N -3.939 104.594 108.800 -0.445 0.000 2.550 30 G HA2 -0.378 3.458 3.960 -0.206 0.000 0.222 30 G HA3 -0.378 3.465 3.960 -0.195 0.000 0.222 30 G C 0.078 174.841 174.900 -0.227 0.000 1.113 30 G CA 1.336 46.277 45.100 -0.265 0.000 0.748 30 G HN 0.117 8.155 8.290 -0.381 0.023 0.585 31 N N 0.331 118.861 118.700 -0.283 0.000 2.682 31 N HA 0.189 4.901 4.740 -0.047 0.000 0.252 31 N C -0.703 174.721 175.510 -0.144 0.000 1.081 31 N CA -1.771 51.195 53.050 -0.140 0.000 0.844 31 N CB -0.143 38.294 38.487 -0.082 0.000 1.167 31 N HN -0.838 7.295 8.380 -0.358 0.031 0.523 32 W N 3.833 125.114 121.300 -0.032 0.000 2.363 32 W HA -0.327 4.315 4.660 -0.031 0.000 0.296 32 W C 1.228 177.754 176.519 0.013 0.000 1.212 32 W CA 3.322 60.658 57.345 -0.015 0.000 1.260 32 W CB -0.190 29.267 29.460 -0.005 0.000 1.131 32 W HN 0.403 8.665 8.180 0.137 0.000 0.530 33 A N -1.954 121.000 122.820 0.222 0.000 1.940 33 A HA -0.523 3.890 4.320 0.155 0.000 0.221 33 A C 1.574 179.228 177.584 0.118 0.000 1.190 33 A CA 3.233 55.357 52.037 0.145 0.000 0.647 33 A CB -0.970 18.087 19.000 0.095 0.000 0.821 33 A HN 0.305 8.571 8.150 0.219 0.016 0.457 34 D N -1.725 118.722 120.400 0.079 0.000 2.120 34 D HA -0.124 4.562 4.640 0.077 0.000 0.202 34 D C 2.092 178.458 176.300 0.109 0.000 0.972 34 D CA 2.406 56.444 54.000 0.064 0.000 0.837 34 D CB 0.177 40.977 40.800 -0.001 0.000 0.989 34 D HN -0.766 7.621 8.370 0.053 0.015 0.469 35 I N 0.116 120.738 120.570 0.087 0.000 2.248 35 I HA -0.620 3.614 4.170 0.106 0.000 0.248 35 I C 1.910 178.188 176.117 0.269 0.000 1.107 35 I CA 3.948 65.337 61.300 0.148 0.000 1.373 35 I CB -0.342 37.726 38.000 0.112 0.000 1.055 35 I HN -0.862 7.307 8.210 0.034 0.061 0.418 36 A N -0.308 122.667 122.820 0.258 0.000 1.865 36 A HA -0.362 4.115 4.320 0.262 0.000 0.217 36 A C 1.488 179.178 177.584 0.177 0.000 1.191 36 A CA 3.079 55.253 52.037 0.227 0.000 0.623 36 A CB -0.755 18.357 19.000 0.187 0.000 0.826 36 A HN 0.514 8.803 8.150 0.250 0.012 0.444 37 D N -2.565 117.928 120.400 0.155 0.000 2.263 37 D HA -0.263 4.428 4.640 0.085 0.000 0.208 37 D C 1.556 177.938 176.300 0.136 0.000 0.971 37 D CA 2.661 56.732 54.000 0.119 0.000 0.867 37 D CB 0.036 40.897 40.800 0.101 0.000 0.929 37 D HN -0.595 7.868 8.370 0.155 0.000 0.492 38 Y N -2.110 118.230 120.300 0.067 0.000 2.397 38 Y HA -0.142 4.437 4.550 0.048 0.000 0.292 38 Y C 0.083 176.034 175.900 0.085 0.000 1.115 38 Y CA 2.304 60.442 58.100 0.064 0.000 1.208 38 Y CB 1.368 39.862 38.460 0.056 0.000 1.046 38 Y HN -0.570 7.732 8.280 0.299 0.158 0.552 39 V N -2.609 117.464 119.914 0.266 0.000 2.326 39 V HA -0.391 3.862 4.120 0.222 0.000 0.237 39 V C 0.912 177.059 176.094 0.089 0.000 1.044 39 V CA 2.390 64.825 62.300 0.226 0.000 1.035 39 V CB 0.877 32.914 31.823 0.356 0.000 0.675 39 V HN 0.003 8.180 8.190 0.303 0.195 0.470 40 G N -1.830 107.019 108.800 0.082 0.000 2.561 40 G HA2 -0.389 3.580 3.960 0.015 0.000 0.289 40 G HA3 -0.389 3.563 3.960 -0.012 0.000 0.289 40 G C -1.301 173.554 174.900 -0.076 0.000 1.169 40 G CA 0.520 45.622 45.100 0.004 0.000 0.980 40 G HN -0.105 8.267 8.290 0.138 0.000 0.550 41 N N -1.060 117.579 118.700 -0.101 0.000 2.725 41 N HA -0.383 4.278 4.740 -0.132 0.000 0.251 41 N C -0.865 174.512 175.510 -0.223 0.000 1.031 41 N CA 0.172 53.121 53.050 -0.168 0.000 0.720 41 N CB -1.131 37.223 38.487 -0.222 0.000 0.930 41 N HN 0.364 8.700 8.380 -0.073 0.000 0.543 42 A N -7.243 115.488 122.820 -0.148 0.000 2.969 42 A HA -0.355 3.910 4.320 -0.092 0.000 0.252 42 A C -1.327 176.168 177.584 -0.150 0.000 1.377 42 A CA 1.452 53.406 52.037 -0.138 0.000 0.859 42 A CB -0.984 17.923 19.000 -0.156 0.000 1.077 42 A HN 0.221 8.307 8.150 -0.105 0.000 0.671 43 R N -3.462 116.963 120.500 -0.125 0.000 3.029 43 R HA 0.431 4.733 4.340 -0.063 0.000 0.239 43 R C -0.963 175.353 176.300 0.026 0.000 1.351 43 R CA -2.172 53.891 56.100 -0.062 0.000 1.052 43 R CB 2.713 32.968 30.300 -0.074 0.000 1.354 43 R HN -0.179 7.885 8.270 -0.107 0.142 0.499 44 T N -1.762 112.842 114.554 0.084 0.000 2.827 44 T HA 0.164 4.574 4.350 0.099 0.000 0.328 44 T C -0.250 174.517 174.700 0.113 0.000 1.598 44 T CA -1.312 60.842 62.100 0.090 0.000 1.043 44 T CB 1.113 70.012 68.868 0.052 0.000 1.447 44 T HN -0.162 8.149 8.240 0.119 0.000 0.491 45 K N 4.195 124.670 120.400 0.126 0.000 2.077 45 K HA -0.361 4.104 4.320 0.242 0.000 0.213 45 K C 1.347 177.933 176.600 -0.023 0.000 1.051 45 K CA 3.371 59.740 56.287 0.138 0.000 0.929 45 K CB -0.576 32.024 32.500 0.166 0.000 0.715 45 K HN 0.644 8.968 8.250 0.123 0.000 0.451 46 E N -1.161 119.031 120.200 -0.015 0.000 2.118 46 E HA -0.298 3.987 4.350 -0.109 0.000 0.195 46 E C 2.437 178.993 176.600 -0.072 0.000 0.992 46 E CA 2.637 59.001 56.400 -0.061 0.000 0.804 46 E CB -0.319 29.371 29.700 -0.018 0.000 0.741 46 E HN -0.126 8.244 8.360 0.025 0.005 0.458 47 E N -0.623 119.580 120.200 0.004 0.000 2.035 47 E HA -0.028 4.356 4.350 0.057 0.000 0.191 47 E C 2.120 178.792 176.600 0.118 0.000 0.966 47 E CA 1.768 58.215 56.400 0.078 0.000 0.823 47 E CB -0.182 29.598 29.700 0.134 0.000 0.791 47 E HN 0.095 8.336 8.360 0.032 0.138 0.459 48 C N -0.208 119.221 119.300 0.214 0.000 2.396 48 C HA -0.464 4.306 4.460 0.516 0.000 0.279 48 C C 1.878 176.821 174.990 -0.078 0.000 1.229 48 C CA 5.087 64.294 59.018 0.315 0.000 1.801 48 C CB -0.201 27.800 27.740 0.435 0.000 2.050 48 C HN 0.330 8.593 8.230 0.213 0.095 0.491 49 R N -0.200 119.924 120.500 -0.626 0.000 2.092 49 R HA -0.394 1.534 4.340 -4.020 0.000 0.226 49 R C 1.427 177.240 176.300 -0.812 0.000 1.140 49 R CA 3.693 58.725 56.100 -1.780 0.000 0.910 49 R CB -0.223 29.090 30.300 -1.646 0.000 0.822 49 R HN -0.352 7.664 8.270 -0.375 0.029 0.433 50 D N -0.972 119.182 120.400 -0.410 0.000 2.123 50 D HA -0.323 4.215 4.640 -0.170 0.000 0.196 50 D C 2.197 178.459 176.300 -0.065 0.000 0.992 50 D CA 3.162 57.060 54.000 -0.170 0.000 0.833 50 D CB -0.210 40.538 40.800 -0.087 0.000 0.954 50 D HN -0.443 7.692 8.370 -0.391 0.000 0.455 51 H N 0.409 119.418 119.070 -0.102 0.000 2.357 51 H HA -0.427 4.084 4.556 -0.074 0.000 0.296 51 H C 1.744 176.993 175.328 -0.132 0.000 1.108 51 H CA 3.752 59.727 56.048 -0.122 0.000 1.273 51 H CB 0.079 29.747 29.762 -0.157 0.000 1.367 51 H HN 0.400 8.720 8.280 0.077 0.006 0.498 52 Y N -1.230 118.872 120.300 -0.331 0.000 2.337 52 Y HA -0.169 4.234 4.550 -0.244 0.000 0.293 52 Y C 1.560 177.404 175.900 -0.093 0.000 1.123 52 Y CA 2.547 60.497 58.100 -0.248 0.000 1.201 52 Y CB 0.116 38.487 38.460 -0.148 0.000 1.011 52 Y HN -0.669 7.530 8.280 0.021 0.093 0.545 53 L N -3.116 118.202 121.223 0.159 0.000 2.478 53 L HA -0.300 4.186 4.340 0.244 0.000 0.223 53 L C 1.486 178.376 176.870 0.035 0.000 1.140 53 L CA 1.975 56.895 54.840 0.133 0.000 0.842 53 L CB -0.319 41.775 42.059 0.059 0.000 0.953 53 L HN -0.242 7.914 8.230 0.050 0.104 0.452 54 K N -2.449 117.929 120.400 -0.037 0.000 2.365 54 K HA 0.051 4.354 4.320 -0.028 0.000 0.195 54 K C 0.914 177.446 176.600 -0.114 0.000 1.079 54 K CA 1.989 58.242 56.287 -0.057 0.000 0.979 54 K CB 0.371 32.846 32.500 -0.042 0.000 0.929 54 K HN 0.372 8.401 8.250 -0.074 0.176 0.523 55 T N -0.170 114.255 114.554 -0.216 0.000 2.901 55 T HA -0.050 4.148 4.350 -0.254 0.000 0.252 55 T C 0.940 175.451 174.700 -0.315 0.000 1.035 55 T CA 3.137 65.046 62.100 -0.319 0.000 1.142 55 T CB 0.814 69.326 68.868 -0.594 0.000 0.869 55 T HN -0.233 7.771 8.240 -0.241 0.091 0.442 56 Y N -0.586 119.430 120.300 -0.474 0.000 2.163 56 Y HA -0.205 4.122 4.550 -0.371 0.000 0.288 56 Y C 1.586 177.375 175.900 -0.185 0.000 1.112 56 Y CA 2.640 60.492 58.100 -0.414 0.000 1.104 56 Y CB 0.072 38.093 38.460 -0.731 0.000 1.016 56 Y HN -0.354 7.821 8.280 0.005 0.108 0.497 57 I N -2.366 118.258 120.570 0.089 0.000 2.072 57 I HA -0.262 3.950 4.170 0.070 0.000 0.235 57 I C 0.999 177.123 176.117 0.011 0.000 1.058 57 I CA 1.623 62.961 61.300 0.065 0.000 1.320 57 I CB -0.460 37.593 38.000 0.089 0.000 1.047 57 I HN -0.474 7.816 8.210 0.134 0.000 0.397 58 E N 0.000 120.198 120.200 -0.003 0.000 2.725 58 E HA 0.000 4.343 4.350 -0.011 0.000 0.291 58 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 58 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 58 E HN 0.000 8.364 8.360 0.006 0.000 0.440