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 2jrm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKRQKRDRLE RAQSQGYKAG LNGRSQEACP YQQVDARSYW LGGWRDARDE DATA SEQUENCE KQSGLYKLEH 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 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 K N 4.804 125.203 120.400 -0.003 0.000 2.929 2 K HA 0.135 4.453 4.320 -0.003 0.000 0.188 2 K C 0.431 177.028 176.600 -0.005 0.000 1.654 2 K CA 0.989 57.274 56.287 -0.003 0.000 1.349 2 K CB 1.226 33.724 32.500 -0.002 0.000 1.879 2 K HN 0.316 8.564 8.250 -0.003 0.000 0.626 3 R N 2.869 123.365 120.500 -0.006 0.000 4.031 3 R HA 0.137 4.472 4.340 -0.009 0.000 0.269 3 R C -0.634 175.656 176.300 -0.017 0.000 1.668 3 R CA -0.808 55.286 56.100 -0.009 0.000 1.432 3 R CB -1.325 28.971 30.300 -0.007 0.000 1.374 3 R HN 0.337 8.604 8.270 -0.005 0.000 0.681 4 Q N -0.437 119.353 119.800 -0.017 0.000 2.365 4 Q HA -0.011 4.625 4.340 -0.024 -0.311 0.203 4 Q C 0.650 176.628 176.000 -0.037 0.000 0.929 4 Q CA 0.942 56.731 55.803 -0.022 0.000 0.948 4 Q CB -0.053 28.677 28.738 -0.012 0.000 1.043 4 Q HN -0.476 7.700 8.270 -0.012 0.087 0.505 5 K N -0.338 120.038 120.400 -0.039 0.000 2.031 5 K HA -0.216 4.073 4.320 -0.052 0.000 0.205 5 K C 1.748 178.284 176.600 -0.107 0.000 1.049 5 K CA 2.615 58.868 56.287 -0.056 0.000 0.939 5 K CB -0.550 31.929 32.500 -0.035 0.000 0.717 5 K HN 0.192 8.338 8.250 -0.029 0.086 0.438 6 R N -1.035 119.407 120.500 -0.097 0.000 2.093 6 R HA -0.183 4.020 4.340 -0.229 0.000 0.224 6 R C 1.546 177.747 176.300 -0.165 0.000 1.101 6 R CA 2.519 58.533 56.100 -0.144 0.000 0.979 6 R CB 0.006 30.268 30.300 -0.063 0.000 0.877 6 R HN -0.530 7.704 8.270 -0.060 0.000 0.441 7 D N -1.404 118.936 120.400 -0.100 0.000 2.137 7 D HA -0.344 4.256 4.640 -0.066 0.000 0.189 7 D C 1.887 178.118 176.300 -0.115 0.000 0.998 7 D CA 3.704 57.656 54.000 -0.079 0.000 0.839 7 D CB -0.302 40.473 40.800 -0.041 0.000 0.962 7 D HN -0.522 7.804 8.370 -0.075 0.000 0.446 8 R N -2.166 118.266 120.500 -0.114 0.000 2.237 8 R HA -0.158 4.121 4.340 -0.102 0.000 0.219 8 R C 2.502 178.622 176.300 -0.301 0.000 1.080 8 R CA 2.488 58.510 56.100 -0.130 0.000 0.995 8 R CB -0.354 29.943 30.300 -0.005 0.000 0.875 8 R HN -0.533 7.681 8.270 -0.092 0.000 0.462 9 L N -0.610 120.407 121.223 -0.343 0.000 2.249 9 L HA -0.093 4.014 4.340 -0.389 0.000 0.207 9 L C 1.649 178.274 176.870 -0.409 0.000 1.090 9 L CA 2.058 56.578 54.840 -0.533 0.000 0.802 9 L CB -0.198 41.239 42.059 -1.037 0.000 0.947 9 L HN -0.476 7.425 8.230 -0.306 0.145 0.453 10 E N 0.426 120.454 120.200 -0.286 0.000 2.160 10 E HA -0.390 3.995 4.350 0.059 0.000 0.195 10 E C 2.683 179.258 176.600 -0.042 0.000 0.991 10 E CA 3.563 59.921 56.400 -0.070 0.000 0.810 10 E CB -0.194 29.474 29.700 -0.053 0.000 0.742 10 E HN 0.612 8.603 8.360 -0.301 0.189 0.466 11 R N -3.341 117.087 120.500 -0.120 0.000 2.189 11 R HA 0.038 4.354 4.340 -0.040 0.000 0.203 11 R C 1.683 177.879 176.300 -0.173 0.000 1.012 11 R CA 1.908 57.944 56.100 -0.107 0.000 1.015 11 R CB 0.250 30.498 30.300 -0.087 0.000 0.938 11 R HN -0.494 7.650 8.270 -0.178 0.019 0.472 12 A N 0.978 123.589 122.820 -0.348 0.000 1.972 12 A HA -0.237 3.889 4.320 -0.323 0.000 0.219 12 A C 1.756 179.403 177.584 0.105 0.000 1.169 12 A CA 2.994 54.889 52.037 -0.236 0.000 0.635 12 A CB -1.063 17.780 19.000 -0.260 0.000 0.810 12 A HN -0.247 7.583 8.150 -0.396 0.082 0.446 13 Q N -1.212 118.659 119.800 0.118 0.000 2.084 13 Q HA -0.310 4.306 4.340 0.198 -0.156 0.202 13 Q C 2.113 178.153 176.000 0.067 0.000 0.978 13 Q CA 3.263 59.163 55.803 0.161 0.000 0.844 13 Q CB -0.038 28.834 28.738 0.224 0.000 0.898 13 Q HN 0.281 8.385 8.270 0.068 0.207 0.426 14 S N -0.481 115.245 115.700 0.043 0.000 2.395 14 S HA -0.197 4.282 4.470 0.014 0.000 0.225 14 S C 2.129 176.775 174.600 0.077 0.000 1.027 14 S CA 2.958 61.179 58.200 0.036 0.000 0.965 14 S CB -0.446 62.763 63.200 0.016 0.000 0.812 14 S HN -0.456 7.782 8.310 0.035 0.092 0.482 15 Q N 2.999 122.858 119.800 0.098 0.000 2.084 15 Q HA -0.277 4.186 4.340 0.204 0.000 0.202 15 Q C 2.281 178.281 176.000 -0.001 0.000 0.978 15 Q CA 2.777 58.700 55.803 0.199 0.000 0.844 15 Q CB -0.473 28.543 28.738 0.463 0.000 0.898 15 Q HN 0.357 8.566 8.270 0.078 0.108 0.426 16 G N -2.166 106.378 108.800 -0.426 0.000 2.418 16 G HA2 -0.324 2.255 3.960 -2.302 0.000 0.217 16 G HA3 -0.324 3.159 3.960 -1.189 -0.237 0.217 16 G C 1.016 175.649 174.900 -0.445 0.000 1.158 16 G CA 1.805 46.195 45.100 -1.182 0.000 0.771 16 G HN 0.330 8.388 8.290 -0.200 0.113 0.545 17 Y N 3.467 123.605 120.300 -0.269 0.000 2.145 17 Y HA -0.371 4.180 4.550 -0.198 -0.119 0.286 17 Y C 1.540 177.356 175.900 -0.140 0.000 1.145 17 Y CA 2.950 60.945 58.100 -0.176 0.000 1.148 17 Y CB 0.146 38.541 38.460 -0.109 0.000 0.981 17 Y HN -0.864 7.419 8.280 0.006 0.000 0.507 18 K N -0.924 119.546 120.400 0.117 0.000 2.097 18 K HA -0.443 3.930 4.320 0.089 0.000 0.206 18 K C 1.728 178.340 176.600 0.019 0.000 1.049 18 K CA 2.992 59.329 56.287 0.082 0.000 0.933 18 K CB -0.037 32.540 32.500 0.129 0.000 0.717 18 K HN -0.201 8.148 8.250 0.165 0.000 0.442 19 A N -3.528 119.312 122.820 0.033 0.000 2.070 19 A HA -0.196 4.330 4.320 0.209 -0.082 0.220 19 A C 2.010 179.655 177.584 0.102 0.000 1.159 19 A CA 2.292 54.425 52.037 0.160 0.000 0.656 19 A CB -0.695 18.476 19.000 0.285 0.000 0.800 19 A HN 0.470 8.417 8.150 -0.010 0.197 0.453 20 G N -1.720 106.945 108.800 -0.224 0.000 2.402 20 G HA2 -0.199 3.180 3.960 -0.968 0.000 0.216 20 G HA3 -0.199 3.305 3.960 -0.759 0.000 0.216 20 G C 0.971 175.657 174.900 -0.357 0.000 1.162 20 G CA 1.844 46.589 45.100 -0.592 0.000 0.777 20 G HN -0.443 7.538 8.290 -0.256 0.156 0.539 21 L N -0.820 120.255 121.223 -0.247 0.000 2.145 21 L HA -0.040 4.195 4.340 -0.176 0.000 0.201 21 L C 1.577 178.416 176.870 -0.052 0.000 1.075 21 L CA 1.854 56.603 54.840 -0.151 0.000 0.773 21 L CB -0.692 41.297 42.059 -0.117 0.000 0.936 21 L HN -0.791 7.200 8.230 -0.248 0.090 0.451 22 N N -2.929 115.770 118.700 -0.002 0.000 2.439 22 N HA 0.085 4.844 4.740 0.032 0.000 0.176 22 N C 1.279 176.843 175.510 0.091 0.000 1.029 22 N CA 2.005 55.082 53.050 0.045 0.000 0.886 22 N CB 1.372 39.896 38.487 0.061 0.000 1.057 22 N HN 0.430 8.691 8.380 -0.009 0.115 0.437 23 G N -2.197 106.689 108.800 0.143 0.000 2.712 23 G HA2 0.025 4.097 3.960 0.187 0.000 0.212 23 G HA3 0.025 4.176 3.960 0.311 -0.005 0.212 23 G C 0.041 175.096 174.900 0.258 0.000 1.142 23 G CA -0.199 45.038 45.100 0.227 0.000 0.789 23 G HN -0.523 7.720 8.290 0.120 0.119 0.535 24 R N -1.625 119.008 120.500 0.222 0.000 1.252 24 R HA -0.528 3.893 4.340 0.135 0.000 0.031 24 R C -1.713 174.884 176.300 0.495 0.000 0.958 24 R CA 2.492 58.731 56.100 0.233 0.000 1.965 24 R CB -1.285 29.113 30.300 0.165 0.000 0.201 24 R HN -0.353 7.938 8.270 0.145 0.066 0.724 25 S N -3.150 112.841 115.700 0.485 0.000 2.751 25 S HA 0.333 5.212 4.470 0.681 0.000 0.310 25 S C 0.541 175.252 174.600 0.185 0.000 1.128 25 S CA -1.174 57.278 58.200 0.420 0.000 0.931 25 S CB 1.827 65.144 63.200 0.195 0.000 1.177 25 S HN -0.069 8.374 8.310 0.365 0.086 0.530 26 Q N 0.169 119.822 119.800 -0.244 0.000 2.425 26 Q HA -0.107 4.236 4.340 0.005 0.000 0.204 26 Q C 1.128 176.983 176.000 -0.242 0.000 0.933 26 Q CA 1.844 57.463 55.803 -0.307 0.000 0.939 26 Q CB 0.124 28.561 28.738 -0.502 0.000 1.044 26 Q HN 0.599 8.719 8.270 -0.250 0.000 0.513 27 E N -1.002 119.129 120.200 -0.114 0.000 2.265 27 E HA -0.277 3.987 4.350 -0.143 0.000 0.196 27 E C -0.568 175.953 176.600 -0.133 0.000 0.996 27 E CA 1.482 57.817 56.400 -0.109 0.000 0.832 27 E CB -0.399 29.279 29.700 -0.037 0.000 0.756 27 E HN 0.099 8.360 8.360 -0.049 0.070 0.491 28 A N -1.132 121.641 122.820 -0.079 0.000 3.012 28 A HA 0.129 4.400 4.320 -0.081 0.000 0.295 28 A C -1.069 176.354 177.584 -0.268 0.000 1.338 28 A CA -0.786 51.224 52.037 -0.045 0.000 0.981 28 A CB -0.638 18.462 19.000 0.167 0.000 1.091 28 A HN -0.716 7.380 8.150 0.012 0.062 0.602 29 C N -1.445 117.434 119.300 -0.702 0.000 2.185 29 C HA 0.415 3.919 4.460 -1.594 0.000 0.357 29 C C -1.000 173.602 174.990 -0.647 0.000 1.053 29 C CA -4.514 53.758 59.018 -1.243 0.000 1.552 29 C CB -0.259 26.457 27.740 -1.707 0.000 1.679 29 C HN -0.612 7.206 8.230 -0.545 0.084 0.453 30 P HA 0.284 4.499 4.420 -0.342 0.000 0.231 30 P C -2.224 174.734 177.300 -0.570 0.000 1.833 30 P CA -0.546 62.272 63.100 -0.471 0.000 1.023 30 P CB -1.171 30.266 31.700 -0.438 0.000 1.643 31 Y N -1.715 118.461 120.300 -0.208 0.000 2.710 31 Y HA 0.051 4.550 4.550 -0.085 0.000 0.117 31 Y C -0.367 175.467 175.900 -0.110 0.000 0.875 31 Y CA -0.314 57.714 58.100 -0.121 0.000 1.795 31 Y CB 0.504 38.917 38.460 -0.078 0.000 1.154 31 Y HN -0.810 7.259 8.280 -0.219 0.080 0.308 32 Q N -1.617 118.253 119.800 0.116 0.000 2.171 32 Q HA 0.016 4.364 4.340 0.013 0.000 0.217 32 Q C 0.011 176.002 176.000 -0.014 0.000 0.995 32 Q CA -0.595 55.225 55.803 0.029 0.000 0.979 32 Q CB 1.463 30.218 28.738 0.027 0.000 1.152 32 Q HN -0.061 8.325 8.270 0.193 0.000 0.525 33 Q N -1.365 118.426 119.800 -0.015 0.000 2.363 33 Q HA -0.000 4.302 4.340 -0.063 0.000 0.192 33 Q C 1.911 177.914 176.000 0.005 0.000 0.994 33 Q CA 1.427 57.212 55.803 -0.029 0.000 0.848 33 Q CB 0.405 29.123 28.738 -0.033 0.000 0.987 33 Q HN 0.282 8.548 8.270 -0.006 0.000 0.559 34 V N 1.404 121.329 119.914 0.019 0.000 2.323 34 V HA -0.263 3.879 4.120 0.037 0.000 0.244 34 V C 1.776 177.918 176.094 0.080 0.000 1.041 34 V CA 3.690 66.014 62.300 0.041 0.000 1.025 34 V CB -0.925 30.918 31.823 0.033 0.000 0.656 34 V HN 0.032 8.228 8.190 0.011 0.000 0.451 35 D N -0.491 119.958 120.400 0.082 0.000 2.219 35 D HA -0.101 4.643 4.640 0.173 0.000 0.205 35 D C 2.066 178.487 176.300 0.203 0.000 0.970 35 D CA 3.400 57.481 54.000 0.136 0.000 0.851 35 D CB -0.481 40.360 40.800 0.068 0.000 0.943 35 D HN 0.249 8.651 8.370 0.053 0.000 0.488 36 A N -0.888 122.018 122.820 0.143 0.000 2.016 36 A HA -0.012 4.462 4.320 0.257 0.000 0.217 36 A C 1.137 178.883 177.584 0.270 0.000 1.162 36 A CA 2.217 54.375 52.037 0.202 0.000 0.662 36 A CB -0.670 18.392 19.000 0.103 0.000 0.812 36 A HN 0.003 8.091 8.150 0.089 0.115 0.450 37 R N -0.795 119.812 120.500 0.179 0.000 2.080 37 R HA -0.394 4.067 4.340 0.202 0.000 0.236 37 R C 1.852 178.271 176.300 0.198 0.000 1.137 37 R CA 3.608 59.813 56.100 0.175 0.000 0.943 37 R CB 0.001 30.360 30.300 0.099 0.000 0.846 37 R HN -0.075 8.149 8.270 0.124 0.120 0.431 38 S N -2.647 113.161 115.700 0.180 0.000 2.453 38 S HA -0.242 4.273 4.470 0.076 0.000 0.231 38 S C 2.161 176.801 174.600 0.066 0.000 1.005 38 S CA 2.859 61.125 58.200 0.111 0.000 0.949 38 S CB 0.068 63.322 63.200 0.089 0.000 0.774 38 S HN -0.531 7.891 8.310 0.186 0.000 0.510 39 Y N 0.655 121.028 120.300 0.120 0.000 2.259 39 Y HA -0.110 4.490 4.550 0.083 0.000 0.285 39 Y C 1.145 177.151 175.900 0.176 0.000 1.130 39 Y CA 2.981 61.151 58.100 0.117 0.000 1.144 39 Y CB 0.347 38.859 38.460 0.088 0.000 1.093 39 Y HN -0.676 7.740 8.280 0.425 0.119 0.507 40 W N 0.640 122.074 121.300 0.223 0.000 2.355 40 W HA -0.229 4.748 4.660 0.176 -0.211 0.309 40 W C 2.065 178.698 176.519 0.189 0.000 1.206 40 W CA 3.896 61.345 57.345 0.174 0.000 1.284 40 W CB 0.411 29.959 29.460 0.147 0.000 1.145 40 W HN -0.041 8.388 8.180 0.567 0.091 0.502 41 L N -2.753 118.775 121.223 0.508 0.000 2.313 41 L HA -0.249 4.318 4.340 0.379 0.000 0.214 41 L C 1.883 178.903 176.870 0.250 0.000 1.119 41 L CA 2.018 57.086 54.840 0.381 0.000 0.809 41 L CB -0.420 41.828 42.059 0.314 0.000 0.933 41 L HN -0.115 8.418 8.230 0.506 0.000 0.449 42 G N -0.847 108.056 108.800 0.172 0.000 2.404 42 G HA2 -0.338 3.683 3.960 0.102 0.000 0.215 42 G HA3 -0.338 3.652 3.960 0.050 0.000 0.215 42 G C 1.015 175.962 174.900 0.080 0.000 1.174 42 G CA 2.170 47.329 45.100 0.098 0.000 0.780 42 G HN -0.435 7.840 8.290 0.195 0.133 0.537 43 G N 0.387 109.227 108.800 0.067 0.000 2.422 43 G HA2 -0.188 3.854 3.960 0.136 0.000 0.218 43 G HA3 -0.188 3.828 3.960 0.094 0.000 0.218 43 G C 0.143 175.027 174.900 -0.027 0.000 1.140 43 G CA 0.749 45.897 45.100 0.080 0.000 0.775 43 G HN -0.443 7.889 8.290 0.070 0.000 0.545 44 W N 3.211 124.325 121.300 -0.310 0.000 2.333 44 W HA -0.248 4.297 4.660 -0.477 -0.172 0.316 44 W C 1.840 178.221 176.519 -0.231 0.000 1.215 44 W CA 3.866 60.972 57.345 -0.397 0.000 1.278 44 W CB 0.066 29.213 29.460 -0.521 0.000 1.154 44 W HN -0.290 7.809 8.180 0.004 0.083 0.486 45 R N -3.662 116.906 120.500 0.113 0.000 2.096 45 R HA -0.474 3.740 4.340 -0.209 0.000 0.235 45 R C 2.194 178.397 176.300 -0.161 0.000 1.127 45 R CA 3.702 59.786 56.100 -0.026 0.000 0.968 45 R CB -0.432 29.963 30.300 0.159 0.000 0.861 45 R HN -0.251 8.206 8.270 0.311 0.000 0.440 46 D N -0.673 119.665 120.400 -0.104 0.000 2.084 46 D HA -0.232 4.373 4.640 -0.059 0.000 0.196 46 D C 1.764 177.945 176.300 -0.199 0.000 0.985 46 D CA 3.290 57.241 54.000 -0.080 0.000 0.826 46 D CB 0.007 40.830 40.800 0.038 0.000 0.978 46 D HN -0.543 7.698 8.370 -0.044 0.102 0.456 47 A N -0.659 121.898 122.820 -0.438 0.000 1.883 47 A HA -0.387 3.473 4.320 -0.766 0.000 0.217 47 A C 2.304 179.574 177.584 -0.523 0.000 1.186 47 A CA 3.092 54.652 52.037 -0.795 0.000 0.624 47 A CB -0.468 17.710 19.000 -1.369 0.000 0.822 47 A HN -0.030 7.876 8.150 -0.407 0.000 0.444 48 R N -2.887 117.281 120.500 -0.554 0.000 2.070 48 R HA -0.369 3.711 4.340 -0.434 0.000 0.233 48 R C 2.243 178.369 176.300 -0.290 0.000 1.137 48 R CA 3.397 59.213 56.100 -0.473 0.000 0.945 48 R CB -0.132 29.775 30.300 -0.655 0.000 0.845 48 R HN -0.517 7.364 8.270 -0.649 0.000 0.430 49 D N -2.383 117.874 120.400 -0.239 0.000 2.310 49 D HA -0.176 4.391 4.640 -0.122 0.000 0.212 49 D C 2.003 178.241 176.300 -0.104 0.000 0.965 49 D CA 2.960 56.877 54.000 -0.138 0.000 0.879 49 D CB 0.035 40.776 40.800 -0.098 0.000 0.921 49 D HN -0.224 7.982 8.370 -0.273 0.000 0.510 50 E N 0.424 120.551 120.200 -0.122 0.000 2.086 50 E HA -0.227 4.092 4.350 -0.052 0.000 0.190 50 E C 1.936 178.494 176.600 -0.070 0.000 0.975 50 E CA 2.451 58.806 56.400 -0.074 0.000 0.813 50 E CB 0.184 29.856 29.700 -0.047 0.000 0.768 50 E HN -0.417 7.660 8.360 -0.177 0.177 0.457 51 K N -1.311 119.026 120.400 -0.105 0.000 2.365 51 K HA -0.168 4.119 4.320 -0.054 0.000 0.197 51 K C 1.944 178.505 176.600 -0.066 0.000 1.042 51 K CA 1.970 58.207 56.287 -0.083 0.000 0.987 51 K CB -0.148 32.285 32.500 -0.111 0.000 0.779 51 K HN -0.598 7.559 8.250 -0.155 0.000 0.484 52 Q N -1.084 118.669 119.800 -0.079 0.000 2.137 52 Q HA -0.162 4.150 4.340 -0.046 0.000 0.198 52 Q C 2.670 178.663 176.000 -0.011 0.000 0.960 52 Q CA 2.539 58.311 55.803 -0.052 0.000 0.847 52 Q CB -0.150 28.544 28.738 -0.073 0.000 0.915 52 Q HN -0.101 8.034 8.270 -0.106 0.071 0.448 53 S N -0.441 115.248 115.700 -0.019 0.000 2.423 53 S HA -0.188 4.294 4.470 0.020 0.000 0.231 53 S C 1.875 176.492 174.600 0.028 0.000 1.014 53 S CA 2.704 60.903 58.200 -0.001 0.000 0.965 53 S CB -0.669 62.509 63.200 -0.036 0.000 0.785 53 S HN -0.087 8.011 8.310 -0.042 0.187 0.495 54 G N 1.067 109.875 108.800 0.014 0.000 2.443 54 G HA2 -0.133 3.846 3.960 0.031 0.000 0.219 54 G HA3 -0.133 3.833 3.960 0.009 0.000 0.219 54 G C 0.477 175.408 174.900 0.053 0.000 1.131 54 G CA 0.961 46.077 45.100 0.027 0.000 0.775 54 G HN -0.549 7.606 8.290 -0.008 0.131 0.547 55 L N 1.560 122.812 121.223 0.049 0.000 2.998 55 L HA 0.152 4.514 4.340 0.036 0.000 0.234 55 L C -1.120 175.807 176.870 0.095 0.000 1.350 55 L CA -1.545 53.324 54.840 0.048 0.000 1.202 55 L CB -2.481 39.587 42.059 0.016 0.000 1.583 55 L HN -0.686 7.420 8.230 0.033 0.144 0.456 56 Y N 3.482 123.776 120.300 -0.011 0.000 2.734 56 Y HA -0.168 4.380 4.550 -0.003 0.000 0.353 56 Y C -0.535 175.364 175.900 -0.002 0.000 1.244 56 Y CA -0.668 57.429 58.100 -0.005 0.000 1.950 56 Y CB -1.482 36.974 38.460 -0.007 0.000 2.028 56 Y HN -0.404 7.907 8.280 0.207 0.094 0.421 57 K N 3.943 124.240 120.400 -0.173 0.000 2.078 57 K HA -0.054 4.139 4.320 -0.211 0.000 0.203 57 K C 0.225 176.637 176.600 -0.314 0.000 1.043 57 K CA 0.309 56.469 56.287 -0.212 0.000 0.960 57 K CB 0.924 33.366 32.500 -0.097 0.000 0.761 57 K HN 0.124 8.269 8.250 -0.060 0.069 0.448 58 L N 0.012 121.102 121.223 -0.223 0.000 2.375 58 L HA 0.165 4.404 4.340 -0.169 0.000 0.268 58 L C 0.443 177.200 176.870 -0.187 0.000 1.058 58 L CA -0.828 53.915 54.840 -0.161 0.000 0.803 58 L CB 0.921 42.962 42.059 -0.031 0.000 1.212 58 L HN 0.021 8.169 8.230 -0.137 0.000 0.451 59 E N -0.303 119.848 120.200 -0.081 0.000 2.385 59 E HA -0.200 4.250 4.350 0.167 0.000 0.194 59 E C 0.010 176.683 176.600 0.122 0.000 1.013 59 E CA 1.143 57.577 56.400 0.056 0.000 0.866 59 E CB -0.009 29.714 29.700 0.038 0.000 0.832 59 E HN 0.310 8.640 8.360 -0.050 0.000 0.500 60 H N 0.000 119.089 119.070 0.032 0.000 2.539 60 H HA 0.000 4.578 4.556 0.037 0.000 0.296 60 H CA 0.000 56.068 56.048 0.034 0.000 1.023 60 H CB 0.000 29.769 29.762 0.012 0.000 1.292 60 H HN 0.000 8.337 8.280 0.174 0.047 0.496