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 1j9i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEVNKKQLAD IFGASIRTIQ NWQEQGMPVL RGGGKGNEVL YDSAAVIKWY DATA SEQUENCE AERDAEIENE KLRREVEE 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 4.493 4.480 0.022 0.000 0.227 1 M C 0.000 176.315 176.300 0.024 0.000 1.140 1 M CA 0.000 55.318 55.300 0.031 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 E N 6.590 126.796 120.200 0.009 0.000 2.256 2 E HA 0.387 4.937 4.350 0.007 -0.196 0.243 2 E C -1.216 175.383 176.600 -0.003 0.000 0.925 2 E CA -1.592 54.807 56.400 -0.002 0.000 0.748 2 E CB 0.904 30.592 29.700 -0.021 0.000 1.206 2 E HN 0.127 8.491 8.360 0.006 0.000 0.428 3 V N 0.464 120.389 119.914 0.018 0.000 2.973 3 V HA 0.349 4.470 4.120 0.002 0.000 0.314 3 V C -1.456 174.691 176.094 0.089 0.000 1.066 3 V CA -2.854 59.457 62.300 0.019 0.000 1.021 3 V CB 3.344 35.154 31.823 -0.022 0.000 1.076 3 V HN 0.128 8.336 8.190 0.030 0.000 0.462 4 N N 0.996 119.741 118.700 0.076 0.000 2.434 4 N HA 0.064 4.875 4.740 0.118 0.000 0.266 4 N C 1.402 177.073 175.510 0.268 0.000 1.223 4 N CA -0.565 52.575 53.050 0.150 0.000 0.972 4 N CB 1.706 40.218 38.487 0.042 0.000 1.207 4 N HN -0.129 8.267 8.380 0.027 0.000 0.525 5 K N 1.640 122.285 120.400 0.408 0.000 2.107 5 K HA -0.543 3.566 4.320 -0.353 0.000 0.211 5 K C 1.477 178.012 176.600 -0.107 0.000 1.049 5 K CA 4.555 60.883 56.287 0.069 0.000 0.927 5 K CB -0.868 31.718 32.500 0.144 0.000 0.714 5 K HN 0.633 9.156 8.250 0.454 0.000 0.452 6 K N 0.007 120.381 120.400 -0.043 0.000 2.001 6 K HA -0.352 3.909 4.320 -0.098 0.000 0.208 6 K C 2.215 178.758 176.600 -0.094 0.000 1.048 6 K CA 3.695 59.937 56.287 -0.074 0.000 0.932 6 K CB -0.768 31.708 32.500 -0.039 0.000 0.715 6 K HN 0.132 8.382 8.250 0.010 0.006 0.437 7 Q N -1.314 118.446 119.800 -0.066 0.000 2.084 7 Q HA -0.277 4.023 4.340 -0.067 0.000 0.202 7 Q C 2.441 178.342 176.000 -0.166 0.000 0.978 7 Q CA 3.113 58.868 55.803 -0.079 0.000 0.844 7 Q CB -0.449 28.264 28.738 -0.042 0.000 0.898 7 Q HN 0.025 8.276 8.270 -0.032 0.000 0.426 8 L N 0.687 121.775 121.223 -0.226 0.000 1.994 8 L HA -0.334 3.649 4.340 -0.596 0.000 0.208 8 L C 1.989 178.520 176.870 -0.565 0.000 1.071 8 L CA 3.051 57.592 54.840 -0.499 0.000 0.745 8 L CB -0.167 41.554 42.059 -0.562 0.000 0.892 8 L HN 0.980 8.996 8.230 -0.130 0.136 0.431 9 A N -2.549 120.022 122.820 -0.415 0.000 1.972 9 A HA -0.370 3.707 4.320 -0.405 0.000 0.219 9 A C 1.726 179.205 177.584 -0.176 0.000 1.169 9 A CA 2.943 54.779 52.037 -0.334 0.000 0.635 9 A CB -0.623 18.198 19.000 -0.299 0.000 0.810 9 A HN 0.643 8.446 8.150 -0.365 0.127 0.446 10 D N -0.756 119.556 120.400 -0.146 0.000 2.120 10 D HA -0.152 4.462 4.640 -0.045 0.000 0.202 10 D C 3.141 179.431 176.300 -0.015 0.000 0.972 10 D CA 3.338 57.300 54.000 -0.064 0.000 0.837 10 D CB 0.015 40.779 40.800 -0.059 0.000 0.989 10 D HN 0.078 8.128 8.370 -0.175 0.214 0.469 11 I N 0.491 121.030 120.570 -0.052 0.000 2.423 11 I HA -0.437 3.780 4.170 0.078 0.000 0.254 11 I C 0.712 177.037 176.117 0.346 0.000 1.151 11 I CA 3.077 64.418 61.300 0.067 0.000 1.421 11 I CB 0.319 38.287 38.000 -0.053 0.000 1.079 11 I HN 0.704 8.694 8.210 -0.138 0.137 0.431 12 F N -3.558 116.340 119.950 -0.086 0.000 2.695 12 F HA 0.262 4.728 4.527 -0.103 0.000 0.303 12 F C 0.108 175.869 175.800 -0.066 0.000 1.091 12 F CA -2.313 55.620 58.000 -0.113 0.000 1.300 12 F CB -0.506 38.375 39.000 -0.197 0.000 1.071 12 F HN -0.553 7.648 8.300 0.056 0.132 0.578 13 G N -0.833 108.041 108.800 0.124 0.000 2.180 13 G HA2 -0.505 3.471 3.960 0.028 0.000 0.263 13 G HA3 -0.505 3.494 3.960 0.065 0.000 0.263 13 G C -0.761 174.160 174.900 0.034 0.000 0.989 13 G CA 0.683 45.817 45.100 0.057 0.000 0.692 13 G HN 0.005 8.125 8.290 0.100 0.230 0.526 14 A N -0.675 122.154 122.820 0.016 0.000 2.445 14 A HA 0.197 4.519 4.320 0.003 0.000 0.270 14 A C -1.527 175.978 177.584 -0.132 0.000 1.495 14 A CA -0.613 51.390 52.037 -0.058 0.000 0.840 14 A CB 1.309 20.206 19.000 -0.172 0.000 1.472 14 A HN -0.018 8.094 8.150 0.043 0.063 0.541 15 S N -1.582 113.997 115.700 -0.201 0.000 2.454 15 S HA 0.221 4.608 4.470 -0.138 0.000 0.306 15 S C 0.168 174.604 174.600 -0.273 0.000 1.100 15 S CA -1.424 56.666 58.200 -0.184 0.000 1.087 15 S CB 2.198 65.320 63.200 -0.131 0.000 1.019 15 S HN -0.061 8.098 8.310 -0.251 0.000 0.480 16 I N 4.423 124.861 120.570 -0.221 0.000 2.502 16 I HA -0.468 3.511 4.170 -0.319 0.000 0.258 16 I C 1.137 177.117 176.117 -0.229 0.000 1.172 16 I CA 3.408 64.564 61.300 -0.240 0.000 1.430 16 I CB -0.605 37.307 38.000 -0.147 0.000 1.086 16 I HN 0.867 8.978 8.210 -0.166 0.000 0.440 17 R N -1.408 118.984 120.500 -0.181 0.000 2.096 17 R HA -0.182 4.099 4.340 -0.099 0.000 0.235 17 R C 2.595 178.776 176.300 -0.198 0.000 1.127 17 R CA 2.571 58.589 56.100 -0.136 0.000 0.968 17 R CB -1.681 28.565 30.300 -0.090 0.000 0.861 17 R HN 0.281 8.408 8.270 -0.162 0.046 0.440 18 T N 2.919 117.282 114.554 -0.318 0.000 2.833 18 T HA -0.216 3.973 4.350 -0.267 0.000 0.269 18 T C 1.593 175.756 174.700 -0.897 0.000 1.054 18 T CA 4.083 65.869 62.100 -0.522 0.000 1.135 18 T CB -0.746 67.760 68.868 -0.603 0.000 0.869 18 T HN 0.271 8.195 8.240 -0.300 0.136 0.466 19 I N 0.970 121.081 120.570 -0.764 0.000 2.394 19 I HA -0.268 3.513 4.170 -0.648 0.000 0.251 19 I C 1.798 177.798 176.117 -0.195 0.000 1.136 19 I CA 1.993 62.941 61.300 -0.586 0.000 1.425 19 I CB -1.913 35.736 38.000 -0.584 0.000 1.079 19 I HN 0.022 7.732 8.210 -0.610 0.135 0.425 20 Q N -1.286 118.429 119.800 -0.143 0.000 2.230 20 Q HA -0.239 4.121 4.340 0.034 0.000 0.202 20 Q C 2.290 178.327 176.000 0.062 0.000 0.963 20 Q CA 3.194 58.992 55.803 -0.009 0.000 0.866 20 Q CB -0.248 28.474 28.738 -0.025 0.000 0.931 20 Q HN 0.320 8.221 8.270 -0.209 0.244 0.452 21 N N -1.375 117.363 118.700 0.063 0.000 2.415 21 N HA -0.115 4.915 4.740 0.162 -0.193 0.176 21 N C 0.520 176.288 175.510 0.430 0.000 1.042 21 N CA 1.006 54.175 53.050 0.197 0.000 0.902 21 N CB 0.225 38.815 38.487 0.172 0.000 0.986 21 N HN -0.098 8.094 8.380 -0.056 0.155 0.447 22 W N -1.672 119.718 121.300 0.150 0.000 2.408 22 W HA -0.110 4.845 4.660 0.492 0.000 0.311 22 W C 2.314 178.888 176.519 0.093 0.000 1.190 22 W CA 0.242 57.735 57.345 0.247 0.000 1.321 22 W CB -0.237 29.310 29.460 0.145 0.000 1.143 22 W HN -0.002 8.121 8.180 0.303 0.239 0.501 23 Q N -0.722 119.246 119.800 0.279 0.000 2.268 23 Q HA -0.384 4.030 4.340 0.125 0.000 0.210 23 Q C 0.889 176.981 176.000 0.154 0.000 0.988 23 Q CA 3.077 58.983 55.803 0.173 0.000 0.883 23 Q CB -0.284 28.566 28.738 0.187 0.000 0.911 23 Q HN -0.121 8.313 8.270 0.272 0.000 0.430 24 E N -5.745 114.570 120.200 0.192 0.000 2.474 24 E HA -0.033 4.392 4.350 0.125 0.000 0.195 24 E C 1.111 177.831 176.600 0.199 0.000 1.039 24 E CA 0.507 57.004 56.400 0.162 0.000 0.881 24 E CB -0.260 29.524 29.700 0.140 0.000 0.970 24 E HN -0.422 7.936 8.360 0.231 0.141 0.486 25 Q N -1.412 118.564 119.800 0.293 0.000 2.319 25 Q HA 0.102 4.582 4.340 0.233 0.000 0.202 25 Q C 0.324 176.550 176.000 0.378 0.000 0.896 25 Q CA -0.234 55.769 55.803 0.332 0.000 0.942 25 Q CB 1.423 30.439 28.738 0.464 0.000 1.083 25 Q HN 0.319 8.556 8.270 0.336 0.235 0.510 26 G N -2.385 106.595 108.800 0.301 0.000 2.167 26 G HA2 -0.380 3.668 3.960 0.146 0.000 0.194 26 G HA3 -0.380 3.766 3.960 0.309 0.000 0.194 26 G C -1.121 173.906 174.900 0.211 0.000 1.027 26 G CA -0.018 45.240 45.100 0.264 0.000 0.717 26 G HN -0.574 7.788 8.290 0.226 0.064 0.501 27 M N 1.317 120.769 119.600 -0.247 0.000 2.235 27 M HA 0.422 2.943 4.480 -3.264 0.000 0.351 27 M C -1.838 174.072 176.300 -0.651 0.000 1.178 27 M CA -2.199 52.227 55.300 -1.457 0.000 1.143 27 M CB 1.553 33.182 32.600 -1.618 0.000 1.530 27 M HN -0.721 7.529 8.290 -0.067 0.000 0.461 28 P HA 0.097 4.437 4.420 -0.134 0.000 0.256 28 P C -1.524 175.701 177.300 -0.125 0.000 1.688 28 P CA -0.588 62.389 63.100 -0.204 0.000 1.162 28 P CB -2.204 29.444 31.700 -0.087 0.000 1.870 29 V N -0.016 119.843 119.914 -0.091 0.000 2.732 29 V HA 0.017 4.195 4.120 0.096 0.000 0.297 29 V C -1.039 174.973 176.094 -0.135 0.000 1.060 29 V CA -1.405 60.862 62.300 -0.055 0.000 1.038 29 V CB 1.985 33.748 31.823 -0.101 0.000 1.003 29 V HN -0.411 7.689 8.190 -0.110 0.024 0.481 30 L N 5.458 126.577 121.223 -0.174 0.000 1.933 30 L HA -0.233 4.058 4.340 -0.081 0.000 0.220 30 L C 0.648 177.433 176.870 -0.142 0.000 1.078 30 L CA 2.485 57.244 54.840 -0.134 0.000 0.773 30 L CB -0.102 41.871 42.059 -0.143 0.000 0.890 30 L HN 0.252 8.400 8.230 -0.205 -0.040 0.434 31 R N -2.922 117.463 120.500 -0.192 0.000 2.611 31 R HA -0.018 4.259 4.340 -0.106 0.000 0.243 31 R C 0.886 177.104 176.300 -0.137 0.000 1.260 31 R CA -0.273 55.739 56.100 -0.145 0.000 1.095 31 R CB 0.202 30.409 30.300 -0.155 0.000 1.259 31 R HN -0.214 7.981 8.270 -0.264 -0.084 0.575 32 G N -3.518 105.221 108.800 -0.102 0.000 2.719 32 G HA2 0.010 3.925 3.960 -0.074 0.000 0.211 32 G HA3 0.010 3.936 3.960 -0.056 0.000 0.211 32 G C -0.500 174.353 174.900 -0.077 0.000 1.140 32 G CA -0.218 44.836 45.100 -0.077 0.000 0.790 32 G HN -0.009 8.227 8.290 -0.091 0.000 0.529 33 G N -0.664 108.082 108.800 -0.091 0.000 2.439 33 G HA2 -0.237 3.680 3.960 -0.071 0.000 0.305 33 G HA3 -0.237 3.731 3.960 -0.095 -0.065 0.305 33 G C 0.133 175.009 174.900 -0.040 0.000 0.966 33 G CA 0.159 45.214 45.100 -0.076 0.000 0.890 33 G HN -0.260 7.971 8.290 -0.100 0.000 0.513 34 G N -4.035 104.745 108.800 -0.033 0.000 3.393 34 G HA2 0.102 4.057 3.960 -0.009 0.000 0.255 34 G HA3 0.102 4.054 3.960 -0.013 0.000 0.255 34 G C -0.800 174.092 174.900 -0.014 0.000 1.097 34 G CA -0.262 44.828 45.100 -0.016 0.000 0.780 34 G HN -0.163 8.064 8.290 -0.039 0.039 0.540 35 K N -0.597 119.791 120.400 -0.019 0.000 3.029 35 K HA 0.292 4.605 4.320 -0.011 0.000 0.169 35 K C -0.541 176.049 176.600 -0.017 0.000 1.090 35 K CA -0.354 55.923 56.287 -0.016 0.000 0.883 35 K CB 0.129 32.618 32.500 -0.018 0.000 1.080 35 K HN -0.464 7.701 8.250 -0.026 0.069 0.613 36 G N -0.537 108.255 108.800 -0.014 0.000 2.187 36 G HA2 -0.440 3.513 3.960 -0.010 0.000 0.261 36 G HA3 -0.440 3.512 3.960 -0.012 0.000 0.261 36 G C -0.177 174.712 174.900 -0.019 0.000 1.000 36 G CA 0.645 45.737 45.100 -0.013 0.000 0.718 36 G HN 0.255 8.538 8.290 -0.011 0.000 0.519 37 N N -0.416 118.269 118.700 -0.026 0.000 2.620 37 N HA 0.164 4.883 4.740 -0.035 0.000 0.307 37 N C -0.342 175.144 175.510 -0.040 0.000 1.316 37 N CA -1.217 51.811 53.050 -0.038 0.000 0.931 37 N CB 1.062 39.519 38.487 -0.050 0.000 1.116 37 N HN -0.442 7.864 8.380 -0.025 0.058 0.573 38 E N -2.444 117.720 120.200 -0.061 0.000 2.606 38 E HA 0.022 4.355 4.350 -0.029 0.000 0.224 38 E C -1.016 175.511 176.600 -0.122 0.000 0.930 38 E CA -0.391 55.974 56.400 -0.058 0.000 1.125 38 E CB 1.324 30.995 29.700 -0.048 0.000 1.123 38 E HN 0.230 8.545 8.360 -0.075 0.000 0.522 39 V N -0.778 119.029 119.914 -0.179 0.000 3.619 39 V HA -0.258 3.739 4.120 -0.280 -0.045 0.515 39 V C -2.172 173.523 176.094 -0.664 0.000 0.682 39 V CA 0.431 62.528 62.300 -0.338 0.000 2.068 39 V CB 1.217 32.888 31.823 -0.254 0.000 2.485 39 V HN -0.289 7.820 8.190 -0.135 0.000 0.512 40 L N 3.685 124.519 121.223 -0.649 0.000 2.657 40 L HA 0.031 4.009 4.340 -0.604 0.000 0.240 40 L C -0.716 175.481 176.870 -1.122 0.000 1.151 40 L CA -0.947 53.477 54.840 -0.694 0.000 0.831 40 L CB 1.172 43.051 42.059 -0.300 0.000 1.539 40 L HN -0.206 7.837 8.230 -0.452 -0.085 0.511 41 Y N -4.431 115.817 120.300 -0.085 0.000 2.330 41 Y HA -0.000 4.533 4.550 -0.107 -0.047 0.324 41 Y C -1.581 174.270 175.900 -0.081 0.000 1.093 41 Y CA -1.035 57.004 58.100 -0.102 0.000 1.103 41 Y CB 2.921 41.299 38.460 -0.136 0.000 1.183 41 Y HN 0.017 8.212 8.280 -0.142 0.000 0.433 42 D N 5.470 125.913 120.400 0.071 0.000 2.479 42 D HA -0.004 4.783 4.640 0.035 -0.126 0.253 42 D C 1.198 177.551 176.300 0.088 0.000 1.278 42 D CA 0.158 54.191 54.000 0.055 0.000 1.145 42 D CB -0.677 40.148 40.800 0.042 0.000 1.118 42 D HN 0.016 8.468 8.370 0.054 -0.049 0.513 43 S N 6.415 122.156 115.700 0.068 0.000 2.432 43 S HA -0.483 3.973 4.470 -0.024 0.000 0.243 43 S C 1.077 175.793 174.600 0.192 0.000 1.069 43 S CA 3.734 61.977 58.200 0.072 0.000 1.047 43 S CB -0.126 63.104 63.200 0.050 0.000 0.854 43 S HN 0.369 8.626 8.310 0.050 0.084 0.474 44 A N -2.041 120.871 122.820 0.153 0.000 1.901 44 A HA -0.005 4.435 4.320 0.201 0.000 0.210 44 A C 0.864 178.558 177.584 0.182 0.000 1.208 44 A CA 2.586 54.724 52.037 0.168 0.000 0.644 44 A CB -0.415 18.651 19.000 0.111 0.000 0.863 44 A HN -0.596 7.582 8.150 0.109 0.038 0.454 45 A N -1.346 121.560 122.820 0.143 0.000 2.015 45 A HA -0.168 4.240 4.320 0.146 0.000 0.219 45 A C 2.282 179.988 177.584 0.203 0.000 1.163 45 A CA 2.658 54.781 52.037 0.143 0.000 0.646 45 A CB -0.811 18.239 19.000 0.084 0.000 0.806 45 A HN -0.473 7.860 8.150 0.113 -0.115 0.448 46 V N -2.088 117.956 119.914 0.217 0.000 2.515 46 V HA -0.468 3.701 4.120 0.081 0.000 0.250 46 V C 1.681 178.137 176.094 0.604 0.000 1.058 46 V CA 4.524 66.993 62.300 0.282 0.000 1.064 46 V CB -0.168 31.775 31.823 0.201 0.000 0.675 46 V HN 0.884 9.037 8.190 0.189 0.151 0.461 47 I N -3.677 117.227 120.570 0.558 0.000 2.296 47 I HA -0.318 4.172 4.170 0.533 0.000 0.242 47 I C 1.331 177.647 176.117 0.332 0.000 1.087 47 I CA 3.072 64.645 61.300 0.455 0.000 1.393 47 I CB -0.641 37.512 38.000 0.255 0.000 1.093 47 I HN -0.687 7.665 8.210 0.454 0.131 0.421 48 K N 0.929 121.479 120.400 0.249 0.000 2.189 48 K HA -0.430 3.948 4.320 0.097 0.000 0.207 48 K C 1.857 178.560 176.600 0.171 0.000 1.046 48 K CA 3.850 60.233 56.287 0.160 0.000 0.928 48 K CB -0.335 32.255 32.500 0.149 0.000 0.720 48 K HN -0.154 8.244 8.250 0.247 0.000 0.458 49 W N -2.568 118.746 121.300 0.024 0.000 2.640 49 W HA -0.162 4.467 4.660 -0.053 0.000 0.268 49 W C 0.248 176.698 176.519 -0.115 0.000 1.263 49 W CA 2.180 59.503 57.345 -0.036 0.000 1.344 49 W CB 0.657 30.114 29.460 -0.005 0.000 1.093 49 W HN -0.599 7.842 8.180 0.482 0.028 0.603 50 Y N -0.369 119.978 120.300 0.079 0.000 2.448 50 Y HA 0.016 4.140 4.550 -1.229 -0.311 0.289 50 Y C 0.831 176.492 175.900 -0.399 0.000 1.114 50 Y CA 0.924 58.759 58.100 -0.441 0.000 1.235 50 Y CB 0.610 39.028 38.460 -0.071 0.000 1.045 50 Y HN -0.821 7.600 8.280 0.621 0.231 0.554 51 A N -0.940 121.656 122.820 -0.373 0.000 2.016 51 A HA -0.107 3.802 4.320 -0.684 0.000 0.217 51 A C 1.056 178.405 177.584 -0.391 0.000 1.162 51 A CA 1.972 53.751 52.037 -0.429 0.000 0.662 51 A CB -0.713 18.219 19.000 -0.113 0.000 0.812 51 A HN 0.771 8.782 8.150 -0.003 0.137 0.450 52 E N -3.262 116.726 120.200 -0.354 0.000 2.476 52 E HA -0.085 4.122 4.350 -0.237 0.000 0.191 52 E C 0.292 176.655 176.600 -0.395 0.000 1.064 52 E CA 0.930 57.147 56.400 -0.306 0.000 0.866 52 E CB 0.175 29.737 29.700 -0.231 0.000 0.952 52 E HN -0.189 7.950 8.360 -0.325 0.026 0.492 53 R N -5.223 114.952 120.500 -0.543 0.000 1.961 53 R HA 0.082 4.198 4.340 -0.374 0.000 0.056 53 R C 0.249 176.202 176.300 -0.579 0.000 0.825 53 R CA 1.170 56.962 56.100 -0.512 0.000 3.086 53 R CB 0.231 30.194 30.300 -0.563 0.000 1.119 53 R HN -0.553 7.246 8.270 -0.645 0.084 0.539 54 D N 2.587 122.483 120.400 -0.841 0.000 2.319 54 D HA 0.081 4.473 4.640 -0.413 0.000 0.230 54 D C 0.283 176.124 176.300 -0.764 0.000 1.094 54 D CA 1.017 54.584 54.000 -0.722 0.000 0.856 54 D CB -0.240 40.019 40.800 -0.902 0.000 0.915 54 D HN 0.084 7.749 8.370 -1.001 0.105 0.517 55 A N -1.610 120.769 122.820 -0.736 0.000 2.172 55 A HA -0.178 3.733 4.320 -0.681 0.000 0.216 55 A C 0.542 178.008 177.584 -0.196 0.000 1.154 55 A CA 2.075 53.802 52.037 -0.518 0.000 0.701 55 A CB -0.721 18.050 19.000 -0.382 0.000 0.789 55 A HN 0.053 7.707 8.150 -0.659 0.101 0.465 56 E N -2.370 117.745 120.200 -0.142 0.000 2.216 56 E HA -0.129 4.204 4.350 -0.028 0.000 0.192 56 E C 1.998 178.642 176.600 0.074 0.000 0.973 56 E CA 1.236 57.618 56.400 -0.029 0.000 0.851 56 E CB 0.312 29.986 29.700 -0.043 0.000 0.804 56 E HN -0.334 7.827 8.360 -0.210 0.073 0.477 57 I N 1.628 122.297 120.570 0.165 0.000 2.145 57 I HA -0.516 3.808 4.170 0.257 0.000 0.244 57 I C 1.480 177.748 176.117 0.250 0.000 1.075 57 I CA 2.578 64.066 61.300 0.314 0.000 1.332 57 I CB -0.795 37.624 38.000 0.700 0.000 1.033 57 I HN -0.500 7.672 8.210 0.110 0.104 0.410 58 E N -1.553 118.812 120.200 0.274 0.000 2.284 58 E HA -0.445 4.025 4.350 0.200 0.000 0.200 58 E C 2.453 179.121 176.600 0.113 0.000 1.008 58 E CA 2.618 59.134 56.400 0.194 0.000 0.829 58 E CB -1.060 28.749 29.700 0.181 0.000 0.744 58 E HN 0.056 8.605 8.360 0.323 0.004 0.491 59 N N -0.707 118.050 118.700 0.095 0.000 2.520 59 N HA -0.177 4.593 4.740 0.049 0.000 0.185 59 N C 2.512 178.055 175.510 0.056 0.000 1.068 59 N CA 1.928 55.014 53.050 0.060 0.000 0.911 59 N CB -0.035 38.479 38.487 0.045 0.000 0.961 59 N HN 0.292 8.535 8.380 0.107 0.202 0.446 60 E N 0.245 120.486 120.200 0.069 0.000 2.114 60 E HA -0.328 4.048 4.350 0.044 0.000 0.199 60 E C 1.796 178.416 176.600 0.032 0.000 1.008 60 E CA 3.140 59.568 56.400 0.048 0.000 0.810 60 E CB -0.366 29.361 29.700 0.046 0.000 0.739 60 E HN 0.716 8.941 8.360 0.097 0.193 0.456 61 K N -3.837 116.583 120.400 0.034 0.000 2.379 61 K HA -0.021 4.309 4.320 0.017 0.000 0.194 61 K C 1.045 177.659 176.600 0.024 0.000 1.031 61 K CA 0.446 56.747 56.287 0.024 0.000 1.037 61 K CB 0.252 32.767 32.500 0.025 0.000 0.824 61 K HN -0.670 7.599 8.250 0.047 0.009 0.516 62 L N -1.062 120.178 121.223 0.029 0.000 2.737 62 L HA -0.026 4.326 4.340 0.020 0.000 0.236 62 L C -0.590 176.291 176.870 0.019 0.000 1.219 62 L CA -0.650 54.204 54.840 0.023 0.000 1.021 62 L CB -0.144 41.931 42.059 0.027 0.000 1.291 62 L HN -0.374 7.665 8.230 0.036 0.213 0.470 63 R N -2.227 118.284 120.500 0.018 0.000 2.596 63 R HA 0.181 4.529 4.340 0.014 0.000 0.369 63 R C 0.298 176.605 176.300 0.011 0.000 1.042 63 R CA -0.661 55.448 56.100 0.015 0.000 1.120 63 R CB 0.146 30.457 30.300 0.017 0.000 1.353 63 R HN -0.403 7.776 8.270 0.019 0.102 0.564 64 R N 0.596 121.102 120.500 0.011 0.000 1.895 64 R HA -0.067 4.277 4.340 0.007 0.000 0.164 64 R C -0.157 176.147 176.300 0.007 0.000 1.151 64 R CA 1.336 57.441 56.100 0.008 0.000 1.395 64 R CB 0.291 30.595 30.300 0.008 0.000 0.735 64 R HN -0.513 7.706 8.270 0.012 0.059 0.568 65 E N -1.378 118.826 120.200 0.006 0.000 3.646 65 E HA 0.208 4.561 4.350 0.005 0.000 0.211 65 E C -0.414 176.189 176.600 0.005 0.000 1.034 65 E CA -0.175 56.228 56.400 0.005 0.000 1.341 65 E CB 0.096 29.799 29.700 0.004 0.000 1.202 65 E HN 0.225 8.589 8.360 0.006 0.000 0.447 66 V N -1.076 118.842 119.914 0.006 0.000 3.461 66 V HA -0.127 3.996 4.120 0.006 0.000 0.267 66 V C 0.350 176.447 176.094 0.005 0.000 1.186 66 V CA 2.081 64.384 62.300 0.006 0.000 1.154 66 V CB -0.014 31.814 31.823 0.008 0.000 0.802 66 V HN -0.044 8.150 8.190 0.007 0.000 0.474 67 E N -1.803 118.400 120.200 0.004 0.000 2.094 67 E HA -0.079 4.273 4.350 0.003 0.000 0.254 67 E C -1.335 175.267 176.600 0.003 0.000 1.086 67 E CA 0.267 56.669 56.400 0.003 0.000 1.741 67 E CB 0.590 30.292 29.700 0.003 0.000 3.572 67 E HN 0.174 8.471 8.360 0.005 0.066 0.995 68 E N 0.000 120.202 120.200 0.003 0.000 0.000 68 E HA 0.000 4.352 4.350 0.003 0.000 0.000 68 E CA 0.000 56.402 56.400 0.003 0.000 0.000 68 E CB 0.000 29.702 29.700 0.003 0.000 0.000 68 E HN 0.000 8.362 8.360 0.004 0.000 0.000