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 2k47_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDVWSLSKTS MTFQPKKASL QPLTISLDEL FSSRGEFISV GGDGRMSHKE DATA SEQUENCE AILLGLRYKK LYNQARVKYS LLE 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 S HA 0.000 4.492 4.470 0.037 0.000 0.000 1 S C 0.000 174.631 174.600 0.052 0.000 0.000 1 S CA 0.000 58.224 58.200 0.041 0.000 0.000 1 S CB 0.000 63.225 63.200 0.041 0.000 0.000 2 D N -0.367 120.070 120.400 0.063 0.000 2.272 2 D HA 0.294 4.982 4.640 0.080 0.000 0.247 2 D C 0.562 176.919 176.300 0.095 0.000 0.990 2 D CA -1.341 52.709 54.000 0.085 0.000 0.931 2 D CB 2.587 43.447 40.800 0.099 0.000 1.195 2 D HN -0.057 8.348 8.370 0.059 0.000 0.477 3 V N 2.312 122.289 119.914 0.105 0.000 2.392 3 V HA -0.431 3.740 4.120 0.084 0.000 0.249 3 V C 0.087 176.198 176.094 0.028 0.000 1.059 3 V CA 3.041 65.394 62.300 0.090 0.000 1.051 3 V CB 0.505 32.411 31.823 0.138 0.000 0.658 3 V HN 0.897 9.041 8.190 0.116 0.116 0.455 4 W N -2.375 118.854 121.300 -0.119 0.000 2.453 4 W HA -0.191 4.251 4.660 -0.363 0.000 0.289 4 W C 0.616 177.061 176.519 -0.123 0.000 1.215 4 W CA 3.638 60.835 57.345 -0.246 0.000 1.297 4 W CB 0.322 29.592 29.460 -0.318 0.000 1.113 4 W HN -0.255 8.372 8.180 0.209 -0.322 0.551 5 S N -2.771 113.028 115.700 0.165 0.000 2.353 5 S HA -0.258 4.260 4.470 0.080 0.000 0.222 5 S C 1.516 176.159 174.600 0.072 0.000 1.035 5 S CA 3.506 61.761 58.200 0.091 0.000 1.025 5 S CB 0.186 63.424 63.200 0.063 0.000 0.902 5 S HN -0.386 7.954 8.310 0.169 0.071 0.440 6 L N 0.775 122.036 121.223 0.065 0.000 2.719 6 L HA 0.152 4.517 4.340 0.042 0.000 0.236 6 L C -0.846 176.051 176.870 0.045 0.000 1.285 6 L CA -0.832 54.037 54.840 0.048 0.000 1.222 6 L CB -1.353 40.733 42.059 0.045 0.000 1.493 6 L HN -0.225 8.047 8.230 0.072 0.000 0.415 7 S N -1.051 114.679 115.700 0.050 0.000 2.577 7 S HA 0.054 4.555 4.470 0.053 0.000 0.219 7 S C 0.617 175.240 174.600 0.038 0.000 0.962 7 S CA 0.280 58.509 58.200 0.047 0.000 0.921 7 S CB 0.753 63.975 63.200 0.037 0.000 0.789 7 S HN -0.644 7.638 8.310 0.061 0.065 0.497 8 K N 1.504 121.919 120.400 0.025 0.000 2.493 8 K HA 0.489 4.982 4.320 0.005 -0.171 0.207 8 K C -0.307 176.287 176.600 -0.010 0.000 1.033 8 K CA -1.625 54.667 56.287 0.008 0.000 1.161 8 K CB -0.729 31.777 32.500 0.010 0.000 0.873 8 K HN -0.023 8.175 8.250 0.029 0.069 0.491 9 T N -1.061 113.484 114.554 -0.015 0.000 2.772 9 T HA 0.173 4.502 4.350 -0.036 0.000 0.288 9 T C -0.678 173.976 174.700 -0.077 0.000 0.994 9 T CA -1.834 60.243 62.100 -0.038 0.000 0.951 9 T CB 1.068 69.919 68.868 -0.028 0.000 0.933 9 T HN -0.643 7.507 8.240 -0.003 0.088 0.447 10 S N 6.503 122.144 115.700 -0.098 0.000 2.745 10 S HA 0.331 4.820 4.470 -0.157 -0.113 0.292 10 S C -0.873 173.602 174.600 -0.209 0.000 1.133 10 S CA -0.959 57.151 58.200 -0.151 0.000 0.998 10 S CB 2.003 65.120 63.200 -0.138 0.000 1.087 10 S HN 0.157 8.420 8.310 -0.079 0.000 0.551 11 M N 0.767 120.171 119.600 -0.327 0.000 2.446 11 M HA 0.290 4.599 4.480 -0.284 0.000 0.294 11 M C -1.561 174.389 176.300 -0.583 0.000 1.158 11 M CA -0.798 54.241 55.300 -0.434 0.000 0.899 11 M CB 4.204 36.477 32.600 -0.544 0.000 1.687 11 M HN -0.106 7.973 8.290 -0.351 0.000 0.455 12 T N 8.503 122.822 114.554 -0.391 0.000 2.749 12 T HA 0.386 4.738 4.350 -0.280 -0.170 0.295 12 T C -0.889 173.659 174.700 -0.253 0.000 0.936 12 T CA 0.549 62.480 62.100 -0.282 0.000 1.060 12 T CB 0.440 69.242 68.868 -0.110 0.000 0.904 12 T HN 0.063 8.145 8.240 -0.263 0.000 0.500 13 F N 6.665 126.603 119.950 -0.020 0.000 2.450 13 F HA 0.242 4.783 4.527 0.024 0.000 0.332 13 F C -1.025 174.810 175.800 0.057 0.000 1.093 13 F CA -2.381 55.621 58.000 0.004 0.000 1.003 13 F CB 2.762 41.727 39.000 -0.057 0.000 1.151 13 F HN 0.981 9.104 8.300 -0.098 0.118 0.474 14 Q N 2.022 122.020 119.800 0.329 0.000 2.333 14 Q HA 0.557 5.029 4.340 0.221 0.000 0.267 14 Q C -2.265 173.901 176.000 0.277 0.000 1.012 14 Q CA -4.183 51.764 55.803 0.240 0.000 0.824 14 Q CB 3.288 32.112 28.738 0.145 0.000 1.290 14 Q HN 0.563 9.046 8.270 0.356 0.000 0.449 15 P HA 0.042 4.331 4.420 -0.218 0.000 0.275 15 P C -0.604 176.644 177.300 -0.087 0.000 1.228 15 P CA -0.122 62.980 63.100 0.002 0.000 0.786 15 P CB 0.893 32.602 31.700 0.015 0.000 0.927 16 K N 0.640 120.913 120.400 -0.211 0.000 2.103 16 K HA -0.148 4.125 4.320 -0.078 0.000 0.204 16 K C 0.629 177.167 176.600 -0.104 0.000 1.052 16 K CA 1.484 57.691 56.287 -0.133 0.000 0.945 16 K CB 0.336 32.741 32.500 -0.157 0.000 0.722 16 K HN -0.020 7.986 8.250 -0.408 0.000 0.443 17 K N -3.872 116.449 120.400 -0.132 0.000 2.295 17 K HA 0.279 4.562 4.320 -0.062 0.000 0.239 17 K C -0.196 176.367 176.600 -0.061 0.000 0.991 17 K CA -1.273 54.963 56.287 -0.086 0.000 0.845 17 K CB 2.090 34.536 32.500 -0.090 0.000 1.197 17 K HN -0.806 7.320 8.250 -0.207 0.000 0.441 18 A N 0.684 123.483 122.820 -0.035 0.000 1.972 18 A HA -0.164 4.152 4.320 -0.006 0.000 0.219 18 A C 0.741 178.319 177.584 -0.011 0.000 1.169 18 A CA 2.078 54.106 52.037 -0.015 0.000 0.635 18 A CB -0.367 18.627 19.000 -0.009 0.000 0.810 18 A HN 0.399 8.529 8.150 -0.034 0.000 0.446 19 S N -1.535 114.151 115.700 -0.024 0.000 2.370 19 S HA -0.212 4.256 4.470 -0.004 0.000 0.226 19 S C 0.142 174.741 174.600 -0.002 0.000 1.033 19 S CA 1.185 59.376 58.200 -0.015 0.000 1.011 19 S CB -0.144 63.039 63.200 -0.027 0.000 0.852 19 S HN -0.187 8.082 8.310 -0.036 0.020 0.457 20 L N 0.454 121.657 121.223 -0.034 0.000 2.473 20 L HA -0.149 4.231 4.340 0.065 0.000 0.268 20 L C -1.521 175.423 176.870 0.123 0.000 1.215 20 L CA 0.415 55.260 54.840 0.007 0.000 0.823 20 L CB 0.753 42.642 42.059 -0.283 0.000 1.099 20 L HN -0.788 7.395 8.230 -0.078 0.000 0.483 21 Q N 0.463 120.423 119.800 0.266 0.000 2.337 21 Q HA 0.307 4.737 4.340 0.149 0.000 0.266 21 Q C -2.188 173.970 176.000 0.264 0.000 1.023 21 Q CA -3.290 52.636 55.803 0.205 0.000 0.829 21 Q CB 2.373 31.181 28.738 0.117 0.000 1.306 21 Q HN -0.344 8.160 8.270 0.391 0.000 0.449 22 P HA -0.160 4.492 4.420 0.226 -0.097 0.266 22 P C -1.574 175.746 177.300 0.034 0.000 1.193 22 P CA 0.135 63.321 63.100 0.143 0.000 0.770 22 P CB 0.592 32.351 31.700 0.099 0.000 0.836 23 L N 2.835 124.067 121.223 0.016 0.000 2.333 23 L HA 0.339 4.647 4.340 -0.054 0.000 0.269 23 L C -1.221 175.614 176.870 -0.059 0.000 1.010 23 L CA -0.593 54.231 54.840 -0.026 0.000 0.818 23 L CB 3.942 45.985 42.059 -0.027 0.000 1.306 23 L HN 0.030 8.218 8.230 0.109 0.108 0.430 24 T N 3.756 118.251 114.554 -0.098 0.000 3.337 24 T HA 0.364 4.815 4.350 -0.264 -0.259 0.321 24 T C -1.375 173.240 174.700 -0.142 0.000 0.852 24 T CA 0.042 62.046 62.100 -0.161 0.000 1.242 24 T CB 0.171 68.967 68.868 -0.120 0.000 0.979 24 T HN 0.120 8.315 8.240 -0.075 0.000 0.508 25 I N 5.029 125.499 120.570 -0.167 0.000 3.042 25 I HA 0.471 4.563 4.170 -0.130 0.000 0.310 25 I C -2.248 173.776 176.117 -0.155 0.000 1.117 25 I CA -1.888 59.325 61.300 -0.146 0.000 1.003 25 I CB 3.514 41.428 38.000 -0.144 0.000 1.228 25 I HN 0.246 8.325 8.210 -0.219 0.000 0.443 26 S N 1.265 116.882 115.700 -0.138 0.000 2.726 26 S HA 0.351 4.761 4.470 -0.101 0.000 0.308 26 S C -0.291 174.258 174.600 -0.086 0.000 1.115 26 S CA -2.048 56.092 58.200 -0.100 0.000 0.965 26 S CB 1.803 64.962 63.200 -0.068 0.000 1.145 26 S HN -0.155 8.070 8.310 -0.142 0.000 0.532 27 L N 0.589 121.827 121.223 0.026 0.000 1.955 27 L HA -0.278 4.252 4.340 0.318 0.000 0.213 27 L C 2.383 179.380 176.870 0.212 0.000 1.072 27 L CA 3.526 58.498 54.840 0.219 0.000 0.755 27 L CB 0.013 42.234 42.059 0.270 0.000 0.888 27 L HN 0.556 8.799 8.230 0.021 0.000 0.432 28 D N -1.166 119.304 120.400 0.118 0.000 2.178 28 D HA -0.200 4.542 4.640 0.169 0.000 0.201 28 D C 2.402 178.711 176.300 0.015 0.000 0.980 28 D CA 3.014 57.074 54.000 0.100 0.000 0.842 28 D CB 0.139 40.985 40.800 0.076 0.000 0.948 28 D HN 0.265 8.568 8.370 0.083 0.117 0.472 29 E N -3.075 117.092 120.200 -0.055 0.000 2.511 29 E HA -0.040 4.264 4.350 -0.075 0.000 0.196 29 E C -0.107 176.345 176.600 -0.247 0.000 1.066 29 E CA 0.817 57.149 56.400 -0.112 0.000 0.871 29 E CB -0.234 29.406 29.700 -0.100 0.000 0.863 29 E HN 0.154 8.468 8.360 -0.042 0.020 0.520 30 L N -3.570 117.400 121.223 -0.422 0.000 3.298 30 L HA 0.242 4.127 4.340 -0.758 0.000 0.296 30 L C -1.918 174.080 176.870 -1.453 0.000 1.237 30 L CA -0.448 53.840 54.840 -0.920 0.000 1.038 30 L CB 1.130 42.591 42.059 -0.996 0.000 1.423 30 L HN -0.550 7.304 8.230 -0.296 0.198 0.605 31 F N -2.160 117.617 119.950 -0.287 0.000 2.591 31 F HA 0.283 4.791 4.527 -0.220 -0.113 0.309 31 F C -0.657 175.182 175.800 0.064 0.000 1.098 31 F CA -0.809 57.134 58.000 -0.095 0.000 0.937 31 F CB 3.817 42.888 39.000 0.119 0.000 1.250 31 F HN -0.866 7.322 8.300 -0.187 0.000 0.447 32 S N 1.514 117.432 115.700 0.364 0.000 2.977 32 S HA 0.233 4.838 4.470 0.225 0.000 0.250 32 S C -0.969 173.787 174.600 0.260 0.000 1.005 32 S CA 0.164 58.520 58.200 0.261 0.000 1.081 32 S CB 0.978 64.300 63.200 0.204 0.000 1.018 32 S HN 0.354 9.263 8.310 0.484 -0.308 0.539 33 S N 0.769 116.660 115.700 0.318 0.000 2.542 33 S HA 0.224 4.817 4.470 0.205 0.000 0.276 33 S C -0.357 174.444 174.600 0.335 0.000 1.148 33 S CA -0.427 57.931 58.200 0.264 0.000 0.886 33 S CB 0.790 64.126 63.200 0.226 0.000 1.109 33 S HN -0.403 8.147 8.310 0.400 0.000 0.458 34 R N 5.500 126.167 120.500 0.278 0.000 2.062 34 R HA -0.135 4.613 4.340 0.679 0.000 0.231 34 R C 1.818 178.340 176.300 0.370 0.000 1.136 34 R CA 2.422 58.739 56.100 0.361 0.000 0.948 34 R CB -0.166 30.185 30.300 0.086 0.000 0.845 34 R HN 0.687 9.064 8.270 0.179 0.000 0.430 35 G N -2.123 106.803 108.800 0.211 0.000 2.422 35 G HA2 -0.249 3.806 3.960 0.158 0.000 0.218 35 G HA3 -0.249 3.779 3.960 0.114 0.000 0.218 35 G C 0.491 175.475 174.900 0.140 0.000 1.146 35 G CA 1.411 46.606 45.100 0.157 0.000 0.769 35 G HN 0.281 8.669 8.290 0.163 0.000 0.547 36 E N 2.801 123.098 120.200 0.161 0.000 2.085 36 E HA -0.350 4.060 4.350 0.100 0.000 0.194 36 E C 1.350 177.938 176.600 -0.020 0.000 0.994 36 E CA 2.512 58.990 56.400 0.130 0.000 0.801 36 E CB -0.145 29.708 29.700 0.254 0.000 0.743 36 E HN -0.755 7.709 8.360 0.194 0.013 0.453 37 F N -0.479 119.331 119.950 -0.233 0.000 2.171 37 F HA -0.347 3.544 4.527 -1.060 0.000 0.300 37 F C 1.807 177.381 175.800 -0.378 0.000 1.090 37 F CA 3.497 61.129 58.000 -0.614 0.000 1.293 37 F CB 0.226 38.719 39.000 -0.844 0.000 1.013 37 F HN -0.699 7.745 8.300 0.241 0.000 0.486 38 I N -1.388 119.210 120.570 0.046 0.000 2.099 38 I HA -0.485 3.868 4.170 0.057 -0.149 0.239 38 I C 2.753 178.823 176.117 -0.077 0.000 1.066 38 I CA 2.034 63.351 61.300 0.029 0.000 1.324 38 I CB -1.528 36.529 38.000 0.095 0.000 1.037 38 I HN -0.611 7.625 8.210 0.184 0.085 0.401 39 S N 0.000 115.659 115.700 -0.069 0.000 2.378 39 S HA -0.332 4.101 4.470 -0.062 0.000 0.221 39 S C 2.226 176.738 174.600 -0.146 0.000 1.037 39 S CA 3.572 61.724 58.200 -0.080 0.000 1.069 39 S CB 0.061 63.237 63.200 -0.041 0.000 1.006 39 S HN -0.426 7.868 8.310 -0.027 0.000 0.423 40 V N -4.125 115.673 119.914 -0.193 0.000 2.357 40 V HA -0.382 3.664 4.120 -0.123 0.000 0.257 40 V C 1.010 176.937 176.094 -0.278 0.000 1.082 40 V CA 2.200 64.365 62.300 -0.225 0.000 1.078 40 V CB -0.800 30.840 31.823 -0.305 0.000 0.663 40 V HN -0.740 7.350 8.190 -0.168 0.000 0.455 41 G N -3.107 105.490 108.800 -0.337 0.000 2.325 41 G HA2 -0.143 3.705 3.960 -0.186 0.000 0.214 41 G HA3 -0.143 3.678 3.960 -0.231 0.000 0.214 41 G C -1.180 173.531 174.900 -0.315 0.000 1.087 41 G CA -0.493 44.449 45.100 -0.264 0.000 0.811 41 G HN -0.671 7.374 8.290 -0.377 0.018 0.486 42 G N -0.406 108.177 108.800 -0.362 0.000 3.039 42 G HA2 0.374 4.241 3.960 -0.155 0.000 0.329 42 G HA3 0.374 4.082 3.960 -0.421 0.000 0.329 42 G C -1.384 173.560 174.900 0.074 0.000 1.361 42 G CA -0.600 44.374 45.100 -0.210 0.000 1.088 42 G HN -0.514 7.575 8.290 -0.334 0.000 0.501 43 D N 4.815 125.255 120.400 0.066 0.000 2.191 43 D HA -0.092 4.619 4.640 0.118 0.000 0.221 43 D C 0.450 176.845 176.300 0.157 0.000 1.006 43 D CA 3.095 57.157 54.000 0.103 0.000 0.910 43 D CB 0.585 41.419 40.800 0.057 0.000 1.031 43 D HN 0.045 8.426 8.370 0.019 0.000 0.447 44 G N -2.372 106.502 108.800 0.123 0.000 3.128 44 G HA2 0.029 4.133 3.960 0.185 0.000 0.158 44 G HA3 0.029 4.055 3.960 0.111 0.000 0.158 44 G C -1.791 173.173 174.900 0.107 0.000 1.289 44 G CA 0.258 45.438 45.100 0.134 0.000 0.829 44 G HN -0.308 8.035 8.290 0.089 0.000 0.618 45 R N 1.883 122.430 120.500 0.078 0.000 2.205 45 R HA 0.149 4.532 4.340 0.072 0.000 0.342 45 R C -0.639 175.697 176.300 0.060 0.000 1.058 45 R CA -0.569 55.571 56.100 0.066 0.000 0.904 45 R CB -0.192 30.140 30.300 0.053 0.000 1.089 45 R HN 0.167 8.478 8.270 0.069 0.000 0.471 46 M N 5.153 124.793 119.600 0.066 0.000 2.283 46 M HA 0.069 4.577 4.480 0.046 0.000 0.314 46 M C -0.047 176.293 176.300 0.066 0.000 1.153 46 M CA -0.769 54.566 55.300 0.057 0.000 1.084 46 M CB 1.275 33.909 32.600 0.056 0.000 1.468 46 M HN 0.058 8.392 8.290 0.074 0.000 0.474 47 S N 1.777 117.520 115.700 0.072 0.000 2.310 47 S HA -0.105 4.416 4.470 0.085 0.000 0.205 47 S C 0.347 175.049 174.600 0.170 0.000 1.020 47 S CA 1.561 59.821 58.200 0.099 0.000 0.939 47 S CB 0.467 63.723 63.200 0.092 0.000 0.919 47 S HN 0.038 8.384 8.310 0.060 0.000 0.501 48 H N -4.016 115.075 119.070 0.036 0.000 1.802 48 H HA -0.085 4.489 4.556 0.031 0.000 0.115 48 H C 0.301 175.658 175.328 0.048 0.000 1.253 48 H CA 1.548 57.618 56.048 0.035 0.000 0.500 48 H CB -0.287 29.492 29.762 0.030 0.000 0.330 48 H HN -0.284 8.078 8.280 0.136 0.000 0.208 49 K N 0.904 121.403 120.400 0.165 0.000 2.217 49 K HA -0.219 4.144 4.320 0.072 0.000 0.202 49 K C 1.549 178.203 176.600 0.091 0.000 1.051 49 K CA 2.145 58.508 56.287 0.126 0.000 0.952 49 K CB -0.210 32.404 32.500 0.191 0.000 0.736 49 K HN 0.356 8.777 8.250 0.284 0.000 0.453 50 E N -0.551 119.694 120.200 0.076 0.000 2.051 50 E HA -0.289 4.103 4.350 0.070 0.000 0.192 50 E C 1.325 177.938 176.600 0.022 0.000 0.991 50 E CA 2.852 59.283 56.400 0.052 0.000 0.799 50 E CB -0.885 28.837 29.700 0.035 0.000 0.748 50 E HN 0.123 8.513 8.360 0.091 0.025 0.449 51 A N -1.797 121.026 122.820 0.005 0.000 1.849 51 A HA -0.251 4.053 4.320 -0.026 0.000 0.217 51 A C 2.519 180.115 177.584 0.021 0.000 1.202 51 A CA 2.894 54.929 52.037 -0.003 0.000 0.629 51 A CB -0.793 18.207 19.000 -0.001 0.000 0.834 51 A HN -0.058 8.098 8.150 0.009 0.000 0.447 52 I N -1.676 118.899 120.570 0.008 0.000 2.163 52 I HA -0.377 3.802 4.170 0.015 0.000 0.243 52 I C 2.192 178.400 176.117 0.152 0.000 1.085 52 I CA 1.703 63.034 61.300 0.051 0.000 1.347 52 I CB -1.497 36.501 38.000 -0.003 0.000 1.044 52 I HN -0.762 7.422 8.210 -0.044 0.000 0.408 53 L N 0.332 121.660 121.223 0.176 0.000 2.189 53 L HA -0.351 4.094 4.340 0.176 0.000 0.214 53 L C 2.227 179.192 176.870 0.159 0.000 1.097 53 L CA 3.125 58.069 54.840 0.173 0.000 0.764 53 L CB -0.571 41.589 42.059 0.168 0.000 0.900 53 L HN -0.418 7.903 8.230 0.152 0.000 0.436 54 L N -1.569 119.718 121.223 0.106 0.000 2.189 54 L HA -0.343 4.015 4.340 0.031 0.000 0.214 54 L C 2.096 179.116 176.870 0.249 0.000 1.097 54 L CA 2.923 57.823 54.840 0.100 0.000 0.764 54 L CB -0.859 41.175 42.059 -0.042 0.000 0.900 54 L HN -0.346 7.802 8.230 0.072 0.125 0.436 55 G N -2.018 106.880 108.800 0.164 0.000 2.469 55 G HA2 -0.421 3.459 3.960 -0.133 0.000 0.219 55 G HA3 -0.421 3.522 3.960 -0.028 0.000 0.219 55 G C 0.934 175.919 174.900 0.142 0.000 1.150 55 G CA 2.141 47.266 45.100 0.041 0.000 0.763 55 G HN 0.235 8.462 8.290 0.129 0.140 0.561 56 L N 0.570 121.884 121.223 0.151 0.000 2.043 56 L HA -0.472 3.932 4.340 0.106 0.000 0.212 56 L C 2.570 179.549 176.870 0.180 0.000 1.075 56 L CA 2.894 57.831 54.840 0.162 0.000 0.752 56 L CB -0.715 41.479 42.059 0.226 0.000 0.891 56 L HN -0.429 7.886 8.230 0.150 0.005 0.432 57 R N -2.728 117.882 120.500 0.183 0.000 2.096 57 R HA -0.312 4.080 4.340 0.086 0.000 0.235 57 R C 2.145 178.542 176.300 0.162 0.000 1.127 57 R CA 2.485 58.658 56.100 0.122 0.000 0.968 57 R CB -0.770 29.558 30.300 0.046 0.000 0.861 57 R HN -0.470 7.912 8.270 0.192 0.003 0.440 58 Y N -0.358 120.018 120.300 0.127 0.000 2.133 58 Y HA -0.261 4.393 4.550 0.173 0.000 0.287 58 Y C 1.164 177.087 175.900 0.038 0.000 1.134 58 Y CA 2.679 60.850 58.100 0.118 0.000 1.133 58 Y CB 0.139 38.608 38.460 0.015 0.000 0.987 58 Y HN -0.882 7.507 8.280 0.375 0.116 0.502 59 K N -3.554 116.919 120.400 0.122 0.000 2.432 59 K HA -0.097 4.176 4.320 -0.078 0.000 0.196 59 K C -0.758 175.836 176.600 -0.009 0.000 1.038 59 K CA -0.001 56.300 56.287 0.022 0.000 0.986 59 K CB 0.478 33.032 32.500 0.089 0.000 0.782 59 K HN -0.302 8.092 8.250 0.241 0.000 0.485 60 K N -3.434 116.977 120.400 0.017 0.000 3.898 60 K HA -0.312 4.031 4.320 0.038 0.000 0.282 60 K C -0.992 175.631 176.600 0.039 0.000 1.014 60 K CA 0.812 57.111 56.287 0.021 0.000 0.848 60 K CB -2.960 29.531 32.500 -0.016 0.000 1.469 60 K HN -0.087 8.015 8.250 0.051 0.179 0.446 61 L N -8.080 113.187 121.223 0.073 0.000 3.441 61 L HA 0.269 4.641 4.340 0.053 0.000 0.363 61 L C -0.557 176.360 176.870 0.078 0.000 1.333 61 L CA 0.127 55.004 54.840 0.062 0.000 0.926 61 L CB -1.488 40.594 42.059 0.037 0.000 1.304 61 L HN -0.131 8.162 8.230 0.105 0.000 0.596 62 Y N 2.252 122.550 120.300 -0.003 0.000 2.384 62 Y HA -0.537 4.003 4.550 -0.017 0.000 0.289 62 Y C 0.599 176.491 175.900 -0.013 0.000 1.152 62 Y CA 4.342 62.435 58.100 -0.010 0.000 1.258 62 Y CB 0.280 38.735 38.460 -0.008 0.000 0.979 62 Y HN 0.109 8.526 8.280 0.229 0.000 0.549 63 N N -1.186 117.536 118.700 0.037 0.000 2.047 63 N HA -0.269 4.459 4.740 -0.020 0.000 0.193 63 N C 1.263 176.718 175.510 -0.092 0.000 1.055 63 N CA 2.630 55.667 53.050 -0.022 0.000 0.847 63 N CB -0.303 38.200 38.487 0.027 0.000 1.038 63 N HN 0.082 8.477 8.380 0.103 0.047 0.427 64 Q N -2.613 117.155 119.800 -0.053 0.000 2.392 64 Q HA -0.005 4.292 4.340 -0.071 0.000 0.203 64 Q C 1.282 177.256 176.000 -0.043 0.000 0.917 64 Q CA 0.815 56.586 55.803 -0.053 0.000 0.939 64 Q CB 0.191 28.914 28.738 -0.025 0.000 1.063 64 Q HN 0.088 8.346 8.270 -0.021 0.000 0.516 65 A N 0.538 123.325 122.820 -0.054 0.000 1.929 65 A HA -0.161 4.216 4.320 0.096 0.000 0.216 65 A C 1.031 178.559 177.584 -0.093 0.000 1.176 65 A CA 3.079 55.104 52.037 -0.021 0.000 0.628 65 A CB -0.439 18.533 19.000 -0.047 0.000 0.816 65 A HN 0.417 8.477 8.150 -0.074 0.045 0.444 66 R N -2.101 118.260 120.500 -0.231 0.000 2.240 66 R HA -0.143 4.015 4.340 -0.304 0.000 0.203 66 R C 1.339 177.523 176.300 -0.192 0.000 1.011 66 R CA 2.531 58.459 56.100 -0.287 0.000 1.007 66 R CB 0.222 30.248 30.300 -0.458 0.000 0.911 66 R HN -0.519 7.582 8.270 -0.281 0.000 0.468 67 V N -2.433 117.391 119.914 -0.150 0.000 2.492 67 V HA -0.188 3.864 4.120 -0.114 0.000 0.241 67 V C 1.325 177.353 176.094 -0.111 0.000 1.041 67 V CA 2.191 64.421 62.300 -0.116 0.000 1.057 67 V CB -0.166 31.596 31.823 -0.102 0.000 0.711 67 V HN -0.400 7.554 8.190 -0.150 0.147 0.468 68 K N -3.526 116.808 120.400 -0.111 0.000 2.283 68 K HA -0.138 4.056 4.320 -0.210 0.000 0.202 68 K C -0.240 176.126 176.600 -0.391 0.000 1.048 68 K CA 1.118 57.273 56.287 -0.220 0.000 0.948 68 K CB 0.430 32.806 32.500 -0.206 0.000 0.742 68 K HN -0.064 8.025 8.250 -0.075 0.116 0.458 69 Y N -3.922 116.297 120.300 -0.135 0.000 2.598 69 Y HA 0.070 4.570 4.550 -0.083 0.000 0.340 69 Y C -0.309 175.489 175.900 -0.170 0.000 1.038 69 Y CA -1.253 56.762 58.100 -0.142 0.000 1.100 69 Y CB 3.645 41.990 38.460 -0.192 0.000 1.281 69 Y HN -0.811 7.451 8.280 0.020 0.030 0.488 70 S N 0.940 116.680 115.700 0.066 0.000 2.701 70 S HA 0.059 4.524 4.470 -0.009 0.000 0.317 70 S C -0.623 173.965 174.600 -0.021 0.000 1.149 70 S CA 0.190 58.407 58.200 0.029 0.000 1.052 70 S CB -0.770 62.484 63.200 0.090 0.000 1.257 70 S HN 0.266 8.678 8.310 0.170 0.000 0.532 71 L N 6.727 127.865 121.223 -0.141 0.000 2.919 71 L HA 0.244 4.517 4.340 -0.111 0.000 0.169 71 L C -0.765 176.100 176.870 -0.010 0.000 1.228 71 L CA 0.666 55.387 54.840 -0.197 0.000 0.862 71 L CB 1.323 43.107 42.059 -0.458 0.000 1.313 71 L HN -0.350 7.806 8.230 -0.123 0.000 0.526 72 L N -1.663 119.532 121.223 -0.047 0.000 2.298 72 L HA 0.184 4.547 4.340 0.039 0.000 0.284 72 L C -0.624 176.242 176.870 -0.008 0.000 1.013 72 L CA -0.781 54.059 54.840 -0.001 0.000 0.824 72 L CB -0.475 41.581 42.059 -0.004 0.000 1.221 72 L HN -0.018 8.147 8.230 -0.109 0.000 0.418 73 E N 0.000 120.209 120.200 0.014 0.000 2.725 73 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 73 E CA 0.000 56.405 56.400 0.008 0.000 0.976 73 E CB 0.000 29.706 29.700 0.010 0.000 0.812 73 E HN 0.000 8.380 8.360 0.033 0.000 0.440