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 2kbj_1_A DATA FIRST_RESID 1 DATA SEQUENCE VKDGYIADDR NcPYFcGRNA YcDGEcKKNR AESGYcQWAS KYGNAcWcYK DATA SEQUENCE LPDDARIMKP GRcNGG 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 V HA 0.000 4.067 4.120 -0.088 0.000 0.244 1 V C 0.000 176.018 176.094 -0.126 0.000 1.182 1 V CA 0.000 62.244 62.300 -0.093 0.000 1.235 1 V CB 0.000 31.767 31.823 -0.093 0.000 1.184 2 K N -2.572 117.724 120.400 -0.175 0.000 2.546 2 K HA 0.390 4.585 4.320 -0.209 0.000 0.264 2 K C -2.405 173.992 176.600 -0.338 0.000 0.937 2 K CA -1.143 55.011 56.287 -0.221 0.000 0.833 2 K CB 3.837 36.230 32.500 -0.178 0.000 1.378 2 K HN 0.359 8.482 8.250 -0.177 0.021 0.432 3 D N 0.288 120.432 120.400 -0.428 0.000 2.442 3 D HA 0.517 4.838 4.640 -0.679 -0.089 0.254 3 D C -0.255 175.490 176.300 -0.925 0.000 1.069 3 D CA -1.216 52.376 54.000 -0.680 0.000 1.017 3 D CB 1.634 42.062 40.800 -0.620 0.000 1.172 3 D HN 0.019 8.183 8.370 -0.343 0.000 0.561 4 G N -1.568 106.197 108.800 -1.724 0.000 2.354 4 G HA2 -0.116 2.122 3.960 -2.869 0.000 0.582 4 G HA3 -0.116 3.208 3.960 -1.059 0.000 0.582 4 G C -2.219 171.887 174.900 -1.323 0.000 1.316 4 G CA -0.416 43.600 45.100 -1.807 0.000 0.995 4 G HN 0.123 7.162 8.290 -2.086 0.000 0.573 5 Y N 0.367 120.258 120.300 -0.682 0.000 2.436 5 Y HA 0.332 4.902 4.550 -0.337 -0.222 0.336 5 Y C 1.311 177.047 175.900 -0.273 0.000 1.049 5 Y CA -0.174 57.699 58.100 -0.379 0.000 1.294 5 Y CB -0.647 37.659 38.460 -0.258 0.000 1.179 5 Y HN 0.035 7.724 8.280 -0.983 0.000 0.520 6 I N -2.095 118.437 120.570 -0.065 0.000 3.576 6 I HA 0.066 4.182 4.170 -0.090 0.000 0.231 6 I C -0.514 175.635 176.117 0.053 0.000 1.331 6 I CA 0.725 62.011 61.300 -0.023 0.000 1.063 6 I CB 0.636 38.639 38.000 0.006 0.000 1.517 6 I HN -0.643 7.522 8.210 -0.075 0.000 0.817 7 A N -2.175 120.682 122.820 0.062 0.000 2.594 7 A HA 0.768 5.188 4.320 -0.112 -0.167 0.291 7 A C -1.454 176.120 177.584 -0.016 0.000 1.105 7 A CA -1.257 50.763 52.037 -0.029 0.000 0.694 7 A CB 3.772 22.742 19.000 -0.050 0.000 1.291 7 A HN -0.197 7.991 8.150 0.064 0.000 0.410 8 D N -1.691 118.564 120.400 -0.240 0.000 2.539 8 D HA 0.093 4.779 4.640 0.076 0.000 0.276 8 D C 0.692 176.947 176.300 -0.074 0.000 1.206 8 D CA -1.105 52.794 54.000 -0.168 0.000 1.081 8 D CB 1.338 41.869 40.800 -0.449 0.000 1.142 8 D HN 0.064 8.230 8.370 -0.340 0.000 0.595 9 D N -1.511 118.868 120.400 -0.036 0.000 2.309 9 D HA -0.183 4.448 4.640 -0.014 0.000 0.212 9 D C 0.752 177.027 176.300 -0.042 0.000 0.968 9 D CA 2.354 56.340 54.000 -0.023 0.000 0.882 9 D CB -0.040 40.757 40.800 -0.005 0.000 0.918 9 D HN 0.431 8.793 8.370 -0.014 0.000 0.503 10 R N -3.111 117.346 120.500 -0.072 0.000 2.466 10 R HA 0.120 4.433 4.340 -0.046 0.000 0.279 10 R C -0.879 175.375 176.300 -0.076 0.000 0.976 10 R CA -0.726 55.334 56.100 -0.067 0.000 1.081 10 R CB 0.159 30.415 30.300 -0.073 0.000 1.215 10 R HN -0.576 7.810 8.270 -0.102 -0.178 0.546 11 N N -2.910 115.743 118.700 -0.079 0.000 2.708 11 N HA -0.392 4.311 4.740 -0.062 0.000 0.251 11 N C -1.138 174.316 175.510 -0.094 0.000 1.123 11 N CA 1.661 54.670 53.050 -0.068 0.000 0.739 11 N CB -1.873 36.591 38.487 -0.038 0.000 1.113 11 N HN -0.068 8.080 8.380 -0.076 0.186 0.561 12 c N -1.356 117.145 118.600 -0.166 0.000 2.335 12 c HA 0.380 4.863 4.570 -0.144 0.000 0.363 12 c C -1.920 171.967 174.090 -0.338 0.000 1.198 12 c CA -2.579 53.619 56.329 -0.218 0.000 2.279 12 c CB 0.873 43.242 42.510 -0.235 0.000 2.334 12 c HN -0.341 8.021 8.230 -0.190 -0.246 0.559 13 P HA 0.050 4.340 4.420 -0.217 0.000 0.274 13 P C -1.359 175.548 177.300 -0.655 0.000 1.260 13 P CA -0.666 62.181 63.100 -0.420 0.000 0.793 13 P CB 0.842 32.278 31.700 -0.440 0.000 1.048 14 Y N -1.076 119.013 120.300 -0.351 0.000 2.748 14 Y HA 0.186 4.581 4.550 -0.259 0.000 0.359 14 Y C -0.558 175.284 175.900 -0.096 0.000 1.030 14 Y CA -1.489 56.478 58.100 -0.221 0.000 1.169 14 Y CB -0.058 38.356 38.460 -0.076 0.000 1.127 14 Y HN 0.140 8.350 8.280 -0.115 0.000 0.644 15 F N 1.930 122.018 119.950 0.231 0.000 2.539 15 F HA -0.113 4.511 4.527 0.162 0.000 0.393 15 F C 0.741 176.678 175.800 0.228 0.000 1.032 15 F CA 0.203 58.313 58.000 0.183 0.000 1.120 15 F CB -0.987 38.083 39.000 0.117 0.000 1.014 15 F HN -0.309 7.525 8.300 -0.777 0.000 0.546 16 c N 1.043 119.878 118.600 0.392 0.000 2.711 16 c HA 0.282 5.069 4.570 0.362 0.000 0.410 16 c C -0.264 173.972 174.090 0.243 0.000 1.553 16 c CA -2.034 54.501 56.329 0.344 0.000 1.759 16 c CB 4.155 46.884 42.510 0.366 0.000 2.077 16 c HN -0.392 8.069 8.230 0.385 0.000 0.483 17 G N -0.790 108.128 108.800 0.197 0.000 5.413 17 G HA2 0.018 4.071 3.960 0.155 0.000 0.206 17 G HA3 0.018 4.030 3.960 0.087 0.000 0.206 17 G C -1.675 173.292 174.900 0.112 0.000 0.794 17 G CA 0.526 45.705 45.100 0.133 0.000 0.751 17 G HN 0.180 8.609 8.290 0.233 0.000 0.334 18 R N -1.291 119.307 120.500 0.163 0.000 2.560 18 R HA 0.185 4.598 4.340 0.121 0.000 0.267 18 R C -1.289 175.126 176.300 0.192 0.000 1.150 18 R CA -0.331 55.858 56.100 0.148 0.000 0.997 18 R CB 2.909 33.271 30.300 0.104 0.000 1.250 18 R HN -0.803 7.598 8.270 0.219 0.000 0.433 19 N N 3.296 122.093 118.700 0.162 0.000 2.061 19 N HA -0.360 4.500 4.740 0.199 0.000 0.193 19 N C 1.550 177.151 175.510 0.152 0.000 1.030 19 N CA 3.814 56.963 53.050 0.164 0.000 0.856 19 N CB -0.295 38.268 38.487 0.127 0.000 1.023 19 N HN 0.468 8.930 8.380 0.137 0.000 0.424 20 A N -0.541 122.361 122.820 0.136 0.000 1.873 20 A HA -0.278 4.100 4.320 0.096 0.000 0.218 20 A C 1.662 179.340 177.584 0.157 0.000 1.193 20 A CA 3.065 55.177 52.037 0.125 0.000 0.629 20 A CB -0.947 18.120 19.000 0.112 0.000 0.826 20 A HN 0.232 8.456 8.150 0.124 0.000 0.447 21 Y N -0.788 119.536 120.300 0.040 0.000 2.081 21 Y HA -0.425 4.130 4.550 0.008 0.000 0.280 21 Y C 2.260 178.169 175.900 0.016 0.000 1.163 21 Y CA 2.031 60.145 58.100 0.023 0.000 1.135 21 Y CB -0.341 38.140 38.460 0.034 0.000 0.970 21 Y HN -0.222 8.235 8.280 0.295 0.000 0.498 22 c N -1.272 117.400 118.600 0.120 0.000 2.413 22 c HA -0.326 4.215 4.570 -0.048 0.000 0.277 22 c C 2.325 176.412 174.090 -0.005 0.000 1.265 22 c CA 3.407 59.758 56.329 0.037 0.000 1.752 22 c CB -2.283 40.312 42.510 0.141 0.000 1.998 22 c HN -0.087 8.283 8.230 0.234 0.000 0.489 23 D N 0.687 121.112 120.400 0.041 0.000 2.088 23 D HA -0.259 4.411 4.640 0.049 0.000 0.191 23 D C 2.444 178.727 176.300 -0.029 0.000 0.992 23 D CA 3.135 57.153 54.000 0.030 0.000 0.831 23 D CB -0.409 40.423 40.800 0.054 0.000 0.973 23 D HN 0.061 8.376 8.370 0.082 0.104 0.447 24 G N -0.897 107.872 108.800 -0.051 0.000 2.469 24 G HA2 -0.419 3.509 3.960 -0.055 0.000 0.219 24 G HA3 -0.419 3.487 3.960 -0.090 0.000 0.219 24 G C 1.306 176.115 174.900 -0.151 0.000 1.150 24 G CA 2.170 47.218 45.100 -0.087 0.000 0.763 24 G HN -0.106 8.170 8.290 -0.023 0.000 0.561 25 E N 1.737 121.792 120.200 -0.242 0.000 2.038 25 E HA -0.314 3.840 4.350 -0.327 0.000 0.195 25 E C 2.178 178.664 176.600 -0.190 0.000 1.000 25 E CA 3.611 59.833 56.400 -0.297 0.000 0.803 25 E CB -0.005 29.448 29.700 -0.410 0.000 0.750 25 E HN -0.330 7.864 8.360 -0.264 0.008 0.448 26 c N -0.330 118.188 118.600 -0.137 0.000 2.425 26 c HA -0.258 4.242 4.570 -0.117 0.000 0.277 26 c C 2.349 176.395 174.090 -0.073 0.000 1.280 26 c CA 3.591 59.861 56.329 -0.098 0.000 1.744 26 c CB -1.697 40.778 42.510 -0.059 0.000 1.989 26 c HN -0.222 7.932 8.230 -0.127 0.000 0.491 27 K N -0.111 120.252 120.400 -0.063 0.000 2.026 27 K HA -0.297 4.005 4.320 -0.031 0.000 0.208 27 K C 3.281 179.847 176.600 -0.056 0.000 1.048 27 K CA 3.420 59.680 56.287 -0.045 0.000 0.929 27 K CB -0.190 32.289 32.500 -0.035 0.000 0.713 27 K HN 0.016 8.133 8.250 -0.067 0.093 0.439 28 K N -1.180 119.174 120.400 -0.077 0.000 2.209 28 K HA -0.229 4.057 4.320 -0.058 0.000 0.204 28 K C 1.739 178.296 176.600 -0.072 0.000 1.048 28 K CA 2.534 58.776 56.287 -0.076 0.000 0.940 28 K CB -0.207 32.234 32.500 -0.099 0.000 0.729 28 K HN 0.103 8.296 8.250 -0.095 0.000 0.451 29 N N -3.731 114.919 118.700 -0.084 0.000 2.449 29 N HA 0.008 4.707 4.740 -0.068 0.000 0.191 29 N C -1.094 174.378 175.510 -0.063 0.000 1.161 29 N CA 0.383 53.387 53.050 -0.077 0.000 0.863 29 N CB 0.513 38.943 38.487 -0.095 0.000 0.980 29 N HN -0.660 7.525 8.380 -0.095 0.138 0.458 30 R N -4.056 116.413 120.500 -0.052 0.000 3.423 30 R HA -0.461 3.912 4.340 -0.032 -0.052 0.271 30 R C -1.678 174.599 176.300 -0.039 0.000 1.093 30 R CA 1.024 57.100 56.100 -0.039 0.000 0.730 30 R CB -2.907 27.371 30.300 -0.036 0.000 1.190 30 R HN -0.211 7.813 8.270 -0.053 0.215 0.437 31 A N -3.045 119.751 122.820 -0.041 0.000 2.284 31 A HA 0.831 5.278 4.320 -0.037 -0.149 0.317 31 A C -0.624 176.964 177.584 0.007 0.000 1.120 31 A CA -1.880 50.137 52.037 -0.033 0.000 0.900 31 A CB 2.493 21.454 19.000 -0.065 0.000 1.319 31 A HN -0.215 7.908 8.150 -0.045 0.000 0.494 32 E N -0.171 120.060 120.200 0.052 0.000 2.008 32 E HA -0.148 4.241 4.350 0.064 0.000 0.191 32 E C 0.328 176.979 176.600 0.085 0.000 0.986 32 E CA 2.339 58.795 56.400 0.093 0.000 0.807 32 E CB 0.899 30.718 29.700 0.198 0.000 0.766 32 E HN 0.184 8.576 8.360 0.055 0.000 0.450 33 S N -4.522 111.253 115.700 0.124 0.000 2.535 33 S HA 0.210 4.733 4.470 0.088 0.000 0.272 33 S C -2.205 172.484 174.600 0.149 0.000 1.149 33 S CA -0.349 57.931 58.200 0.133 0.000 0.888 33 S CB 2.817 66.111 63.200 0.156 0.000 1.110 33 S HN -0.773 7.638 8.310 0.170 0.000 0.463 34 G N 1.428 110.297 108.800 0.114 0.000 2.542 34 G HA2 0.892 4.971 3.960 -0.123 0.000 0.311 34 G HA3 0.892 4.830 3.960 -0.036 0.000 0.311 34 G C -2.575 172.417 174.900 0.154 0.000 1.298 34 G CA -1.047 44.062 45.100 0.015 0.000 0.973 34 G HN 0.254 8.611 8.290 0.111 0.000 0.487 35 Y N -3.032 117.381 120.300 0.187 0.000 2.597 35 Y HA 0.507 5.146 4.550 0.149 0.000 0.340 35 Y C -1.953 174.089 175.900 0.237 0.000 1.097 35 Y CA -2.854 55.353 58.100 0.178 0.000 1.037 35 Y CB 1.901 40.446 38.460 0.141 0.000 1.305 35 Y HN 0.315 8.299 8.280 -0.492 0.000 0.463 36 c N 1.653 120.488 118.600 0.390 0.000 2.482 36 c HA 0.404 5.368 4.570 0.348 -0.186 0.378 36 c C -0.203 174.141 174.090 0.424 0.000 1.284 36 c CA 0.246 56.794 56.329 0.365 0.000 1.826 36 c CB -1.843 40.854 42.510 0.312 0.000 2.473 36 c HN 0.686 9.141 8.230 0.375 0.000 0.562 37 Q N 5.597 125.655 119.800 0.429 0.000 2.397 37 Q HA 0.453 4.985 4.340 0.320 0.000 0.275 37 Q C -2.097 174.126 176.000 0.370 0.000 1.090 37 Q CA -1.312 54.700 55.803 0.349 0.000 0.809 37 Q CB 4.670 33.573 28.738 0.275 0.000 1.362 37 Q HN 0.753 9.289 8.270 0.442 0.000 0.431 38 W N 0.935 122.338 121.300 0.172 0.000 2.338 38 W HA 0.539 5.460 4.660 0.143 -0.175 0.315 38 W C -2.163 174.426 176.519 0.118 0.000 1.005 38 W CA -3.043 54.382 57.345 0.133 0.000 1.380 38 W CB -0.810 28.706 29.460 0.094 0.000 1.235 38 W HN 0.294 8.330 8.180 -0.240 0.000 0.409 39 A N 3.839 126.757 122.820 0.162 0.000 2.490 39 A HA 0.006 4.385 4.320 0.099 0.000 0.292 39 A C -2.031 175.653 177.584 0.166 0.000 1.047 39 A CA -0.202 51.878 52.037 0.072 0.000 0.632 39 A CB 1.414 20.343 19.000 -0.119 0.000 1.323 39 A HN -0.007 8.165 8.150 0.239 0.121 0.448 40 S N -2.391 113.390 115.700 0.135 0.000 3.654 40 S HA -0.258 4.293 4.470 0.134 0.000 0.640 40 S C 1.026 175.728 174.600 0.170 0.000 2.223 40 S CA 0.635 58.945 58.200 0.184 0.000 2.391 40 S CB 0.294 63.681 63.200 0.312 0.000 0.328 40 S HN 0.020 8.379 8.310 0.081 0.000 1.790 41 K N 0.722 121.206 120.400 0.141 0.000 2.063 41 K HA -0.274 4.047 4.320 0.002 0.000 0.208 41 K C 1.148 177.713 176.600 -0.059 0.000 1.048 41 K CA 2.539 58.821 56.287 -0.009 0.000 0.928 41 K CB -0.250 32.169 32.500 -0.135 0.000 0.713 41 K HN 0.543 8.902 8.250 0.182 0.000 0.442 42 Y N -4.374 115.939 120.300 0.021 0.000 2.421 42 Y HA -0.190 4.310 4.550 -0.083 0.000 0.292 42 Y C 0.769 176.609 175.900 -0.099 0.000 1.136 42 Y CA 0.555 58.573 58.100 -0.136 0.000 1.255 42 Y CB -0.212 37.923 38.460 -0.541 0.000 0.991 42 Y HN -0.257 8.242 8.280 0.377 0.007 0.552 43 G N -1.832 107.060 108.800 0.153 0.000 2.629 43 G HA2 -0.417 3.743 3.960 0.210 0.000 0.313 43 G HA3 -0.417 3.637 3.960 0.157 0.000 0.313 43 G C -0.775 174.251 174.900 0.210 0.000 1.217 43 G CA 0.148 45.356 45.100 0.180 0.000 0.994 43 G HN -0.384 7.845 8.290 0.196 0.178 0.549 44 N N 4.024 122.862 118.700 0.230 0.000 2.405 44 N HA 0.142 5.320 4.740 0.362 -0.221 0.260 44 N C -0.999 174.662 175.510 0.252 0.000 1.152 44 N CA 0.212 53.427 53.050 0.276 0.000 0.948 44 N CB -0.551 38.069 38.487 0.222 0.000 1.111 44 N HN 0.057 8.551 8.380 0.191 0.000 0.485 45 A N 3.809 126.776 122.820 0.246 0.000 2.564 45 A HA 0.279 4.776 4.320 0.296 0.000 0.291 45 A C -3.179 174.638 177.584 0.387 0.000 1.102 45 A CA -0.610 51.559 52.037 0.219 0.000 0.660 45 A CB 3.188 22.076 19.000 -0.186 0.000 1.283 45 A HN 0.574 8.912 8.150 0.314 0.000 0.430 46 c N 1.494 120.320 118.600 0.376 0.000 2.227 46 c HA 0.370 5.247 4.570 0.288 -0.134 0.333 46 c C -0.349 173.920 174.090 0.298 0.000 1.145 46 c CA -1.487 55.024 56.329 0.304 0.000 1.643 46 c CB -1.269 41.346 42.510 0.176 0.000 2.185 46 c HN 0.560 8.971 8.230 0.303 0.000 0.497 47 W N 8.026 129.288 121.300 -0.063 0.000 2.311 47 W HA 0.189 4.485 4.660 -0.607 0.000 0.310 47 W C -2.206 173.986 176.519 -0.545 0.000 1.274 47 W CA -1.231 55.815 57.345 -0.499 0.000 1.215 47 W CB 1.178 30.230 29.460 -0.680 0.000 1.227 47 W HN 0.665 9.002 8.180 0.261 0.000 0.523 48 c N 8.784 126.868 118.600 -0.860 0.000 2.376 48 c HA 0.379 4.896 4.570 -0.310 -0.133 0.335 48 c C -1.586 172.147 174.090 -0.594 0.000 1.229 48 c CA -0.692 55.314 56.329 -0.539 0.000 1.867 48 c CB 1.909 44.193 42.510 -0.376 0.000 2.319 48 c HN 0.570 7.995 8.230 -1.138 0.122 0.515 49 Y N 3.673 123.815 120.300 -0.263 0.000 2.331 49 Y HA 0.178 4.814 4.550 -0.152 -0.177 0.338 49 Y C -1.492 174.352 175.900 -0.093 0.000 0.992 49 Y CA -1.373 56.672 58.100 -0.091 0.000 1.121 49 Y CB 2.586 41.135 38.460 0.148 0.000 1.184 49 Y HN 0.639 8.945 8.280 0.044 0.000 0.469 50 K N 4.770 124.980 120.400 -0.317 0.000 6.228 50 K HA -0.360 3.812 4.320 -0.246 0.000 0.581 50 K C -2.794 173.728 176.600 -0.130 0.000 1.437 50 K CA 1.123 57.309 56.287 -0.168 0.000 1.549 50 K CB -1.660 30.867 32.500 0.044 0.000 1.807 50 K HN 0.395 8.670 8.250 -0.665 -0.424 0.358 51 L N 2.416 123.532 121.223 -0.177 0.000 2.354 51 L HA 0.539 4.811 4.340 -0.114 0.000 0.264 51 L C -2.482 174.319 176.870 -0.115 0.000 1.008 51 L CA -3.228 51.524 54.840 -0.146 0.000 0.819 51 L CB 2.555 44.498 42.059 -0.192 0.000 1.339 51 L HN -0.023 8.054 8.230 -0.219 0.022 0.420 52 P HA 0.085 4.468 4.420 -0.062 0.000 0.273 52 P C -0.282 176.976 177.300 -0.071 0.000 1.250 52 P CA -0.851 62.208 63.100 -0.068 0.000 0.793 52 P CB 0.830 32.498 31.700 -0.054 0.000 1.011 53 D N -1.842 118.524 120.400 -0.057 0.000 2.221 53 D HA -0.336 4.267 4.640 -0.061 0.000 0.204 53 D C 1.488 177.759 176.300 -0.049 0.000 0.982 53 D CA 3.423 57.392 54.000 -0.053 0.000 0.857 53 D CB -0.181 40.595 40.800 -0.041 0.000 0.934 53 D HN 0.315 8.655 8.370 -0.050 0.000 0.475 54 D N -3.484 116.888 120.400 -0.046 0.000 2.277 54 D HA -0.136 4.483 4.640 -0.035 0.000 0.208 54 D C -0.386 175.886 176.300 -0.046 0.000 0.962 54 D CA 1.095 55.072 54.000 -0.039 0.000 0.865 54 D CB 0.161 40.941 40.800 -0.033 0.000 0.939 54 D HN 0.046 8.355 8.370 -0.045 0.034 0.510 55 A N -0.200 122.583 122.820 -0.061 0.000 2.774 55 A HA 0.113 4.399 4.320 -0.057 0.000 0.326 55 A C -0.974 176.555 177.584 -0.093 0.000 1.478 55 A CA -0.757 51.236 52.037 -0.074 0.000 1.099 55 A CB -0.497 18.448 19.000 -0.091 0.000 1.148 55 A HN -0.585 7.359 8.150 -0.066 0.166 0.519 56 R N 3.986 124.442 120.500 -0.073 0.000 2.583 56 R HA 0.090 4.373 4.340 -0.095 0.000 0.268 56 R C -0.410 175.837 176.300 -0.088 0.000 1.101 56 R CA -0.406 55.647 56.100 -0.078 0.000 1.180 56 R CB 2.085 32.356 30.300 -0.049 0.000 1.128 56 R HN -0.678 7.559 8.270 -0.055 0.000 0.568 57 I N -3.323 117.191 120.570 -0.092 0.000 2.662 57 I HA 0.513 4.796 4.170 -0.130 -0.190 0.291 57 I C -0.030 176.090 176.117 0.005 0.000 1.046 57 I CA -1.836 59.410 61.300 -0.090 0.000 1.361 57 I CB 1.393 39.313 38.000 -0.133 0.000 1.429 57 I HN -0.096 8.063 8.210 -0.085 0.000 0.558 58 M N 6.180 125.812 119.600 0.053 0.000 2.734 58 M HA -0.317 4.183 4.480 0.033 0.000 0.356 58 M C -1.293 175.113 176.300 0.177 0.000 1.790 58 M CA 0.886 56.252 55.300 0.109 0.000 1.231 58 M CB -1.219 31.476 32.600 0.158 0.000 2.102 58 M HN -0.065 8.241 8.290 0.027 0.000 0.463 59 K N 7.494 127.943 120.400 0.083 0.000 2.281 59 K HA 0.551 4.938 4.320 0.111 0.000 0.242 59 K C -2.134 174.484 176.600 0.030 0.000 0.971 59 K CA -2.633 53.697 56.287 0.071 0.000 0.834 59 K CB 0.084 32.612 32.500 0.047 0.000 1.181 59 K HN 0.393 8.952 8.250 0.039 -0.285 0.435 60 P HA -0.037 4.380 4.420 -0.005 0.000 0.273 60 P C -0.192 177.107 177.300 -0.002 0.000 1.250 60 P CA 0.058 63.159 63.100 0.001 0.000 0.793 60 P CB 0.293 31.990 31.700 -0.004 0.000 1.011 61 G N -1.298 107.498 108.800 -0.006 0.000 2.935 61 G HA2 -0.118 3.839 3.960 -0.005 0.000 0.213 61 G HA3 -0.118 3.838 3.960 -0.007 0.000 0.213 61 G C -0.517 174.377 174.900 -0.010 0.000 0.984 61 G CA -0.094 45.002 45.100 -0.007 0.000 0.790 61 G HN 0.317 8.603 8.290 -0.008 0.000 0.538 62 R N -2.564 117.929 120.500 -0.012 0.000 2.512 62 R HA 0.153 4.487 4.340 -0.010 0.000 0.191 62 R C -2.260 174.030 176.300 -0.017 0.000 0.622 62 R CA 0.213 56.305 56.100 -0.014 0.000 0.844 62 R CB -0.171 30.120 30.300 -0.016 0.000 1.228 62 R HN -0.140 8.122 8.270 -0.013 0.000 0.587 63 c N -4.595 113.996 118.600 -0.014 0.000 3.193 63 c HA 0.133 4.697 4.570 -0.010 0.000 0.411 63 c C 0.634 174.723 174.090 -0.003 0.000 1.682 63 c CA -0.179 56.143 56.329 -0.012 0.000 2.131 63 c CB 0.526 43.020 42.510 -0.025 0.000 2.471 63 c HN -0.358 7.865 8.230 -0.012 0.000 0.546 64 N N 1.444 120.140 118.700 -0.007 0.000 2.043 64 N HA -0.214 4.524 4.740 -0.004 0.000 0.193 64 N C 1.744 177.250 175.510 -0.006 0.000 1.037 64 N CA 2.404 55.448 53.050 -0.009 0.000 0.851 64 N CB -0.129 38.346 38.487 -0.021 0.000 1.027 64 N HN 0.075 8.448 8.380 -0.011 0.000 0.422 65 G N -1.753 107.043 108.800 -0.007 0.000 2.411 65 G HA2 -0.040 3.916 3.960 -0.006 0.000 0.213 65 G HA3 -0.040 3.916 3.960 -0.006 0.000 0.213 65 G C -0.229 174.669 174.900 -0.003 0.000 1.166 65 G CA -0.267 44.830 45.100 -0.006 0.000 0.802 65 G HN -0.140 8.145 8.290 -0.008 0.000 0.533 66 G N 0.000 108.798 108.800 -0.003 0.000 5.446 66 G HA2 0.000 nan 3.960 nan 0.000 0.244 66 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 66 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 66 G HN 0.000 8.287 8.290 -0.005 0.000 0.925