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 2k51_1_A DATA FIRST_RESID 1 DATA SEQUENCE RcGAGEPWGN ATNLGVPcLH WDEVPPFLER SPPASWAELR GQPHNFcRSP DATA SEQUENCE DGAGRPWcFY RNAQGKVDWG YcDcGQG 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 R HA 0.000 4.345 4.340 0.008 0.000 0.000 1 R C 0.000 176.305 176.300 0.008 0.000 0.000 1 R CA 0.000 56.103 56.100 0.006 0.000 0.000 1 R CB 0.000 30.304 30.300 0.007 0.000 0.000 2 c N 1.968 120.577 118.600 0.014 0.000 4.811 2 c HA 0.607 5.190 4.570 0.022 0.000 0.521 2 c C -1.030 173.082 174.090 0.037 0.000 1.226 2 c CA 0.567 56.908 56.329 0.020 0.000 2.495 2 c CB 1.582 44.095 42.510 0.006 0.000 3.413 2 c HN 0.784 9.023 8.230 0.015 0.000 0.465 3 G N 1.591 110.412 108.800 0.035 0.000 2.362 3 G HA2 -0.141 3.847 3.960 0.046 0.000 0.189 3 G HA3 -0.141 3.858 3.960 0.065 0.000 0.189 3 G C -2.154 172.772 174.900 0.044 0.000 1.374 3 G CA -0.010 45.119 45.100 0.048 0.000 1.140 3 G HN -0.405 7.900 8.290 0.025 0.000 0.611 4 A N 3.499 126.341 122.820 0.037 0.000 2.489 4 A HA -0.099 4.234 4.320 0.022 0.000 0.289 4 A C 0.703 178.316 177.584 0.049 0.000 1.216 4 A CA -0.169 51.887 52.037 0.032 0.000 0.883 4 A CB -0.461 18.554 19.000 0.024 0.000 1.110 4 A HN 0.155 8.326 8.150 0.035 0.000 0.523 5 G N 4.951 113.785 108.800 0.057 0.000 2.324 5 G HA2 -0.372 3.736 3.960 0.105 0.000 0.292 5 G HA3 -0.372 3.640 3.960 0.088 0.000 0.292 5 G C -0.621 174.338 174.900 0.098 0.000 1.079 5 G CA 0.294 45.446 45.100 0.088 0.000 1.026 5 G HN 0.320 8.982 8.290 0.043 -0.346 0.506 6 E N 1.031 121.290 120.200 0.099 0.000 2.070 6 E HA 0.249 4.662 4.350 0.104 0.000 0.282 6 E C -1.862 174.816 176.600 0.130 0.000 1.104 6 E CA -3.636 52.833 56.400 0.114 0.000 0.876 6 E CB 0.584 30.358 29.700 0.122 0.000 1.055 6 E HN -0.501 7.913 8.360 0.089 0.000 0.401 7 P HA 0.040 4.468 4.420 0.013 0.000 0.277 7 P C -1.837 175.487 177.300 0.040 0.000 1.354 7 P CA -0.623 62.489 63.100 0.019 0.000 0.891 7 P CB -0.018 31.660 31.700 -0.037 0.000 1.058 8 W N 5.872 127.109 121.300 -0.104 0.000 3.292 8 W HA -0.181 4.466 4.660 -0.022 0.000 0.263 8 W C -0.351 176.122 176.519 -0.077 0.000 1.318 8 W CA 0.800 58.109 57.345 -0.061 0.000 1.663 8 W CB 0.905 30.339 29.460 -0.044 0.000 1.114 8 W HN -0.003 8.305 8.180 0.214 0.000 0.706 9 G N -1.569 107.137 108.800 -0.157 0.000 2.893 9 G HA2 -0.397 3.449 3.960 -0.189 0.000 0.222 9 G HA3 -0.397 3.514 3.960 -0.082 0.000 0.222 9 G C -1.257 173.534 174.900 -0.182 0.000 1.345 9 G CA 0.037 45.024 45.100 -0.188 0.000 1.129 9 G HN -0.715 7.337 8.290 -0.250 0.087 0.560 10 N N 4.892 123.618 118.700 0.043 0.000 2.279 10 N HA 0.076 4.841 4.740 0.042 0.000 0.226 10 N C -2.051 173.512 175.510 0.088 0.000 1.126 10 N CA -0.321 52.769 53.050 0.067 0.000 0.846 10 N CB 0.586 39.123 38.487 0.084 0.000 1.050 10 N HN 0.180 8.579 8.380 0.032 0.000 0.502 11 A N -1.272 121.661 122.820 0.188 0.000 2.547 11 A HA 0.370 4.949 4.320 0.121 -0.186 0.297 11 A C -1.689 176.044 177.584 0.248 0.000 1.056 11 A CA -0.984 51.202 52.037 0.248 0.000 0.688 11 A CB 2.961 22.209 19.000 0.414 0.000 1.282 11 A HN -0.557 7.614 8.150 0.193 0.095 0.400 12 T N -0.269 114.311 114.554 0.044 0.000 2.928 12 T HA -0.027 4.347 4.350 0.041 0.000 0.305 12 T C 1.687 176.242 174.700 -0.241 0.000 1.035 12 T CA -0.506 61.566 62.100 -0.046 0.000 1.145 12 T CB 1.323 70.108 68.868 -0.138 0.000 0.963 12 T HN 0.553 8.713 8.240 0.003 0.082 0.545 13 N N 4.797 123.335 118.700 -0.269 0.000 2.205 13 N HA -0.291 3.482 4.740 -1.611 0.000 0.186 13 N C 1.194 176.312 175.510 -0.654 0.000 1.015 13 N CA 2.385 54.999 53.050 -0.726 0.000 0.862 13 N CB -1.086 37.199 38.487 -0.337 0.000 0.986 13 N HN 0.549 8.885 8.380 -0.073 0.000 0.429 14 L N -2.102 118.890 121.223 -0.386 0.000 2.261 14 L HA -0.174 3.997 4.340 -0.282 0.000 0.216 14 L C 0.529 177.184 176.870 -0.358 0.000 1.114 14 L CA 1.011 55.660 54.840 -0.317 0.000 0.777 14 L CB 0.305 42.218 42.059 -0.243 0.000 0.910 14 L HN -0.469 7.577 8.230 -0.286 0.012 0.440 15 G N -2.466 106.073 108.800 -0.435 0.000 2.337 15 G HA2 -0.288 3.374 3.960 -0.496 0.000 0.134 15 G HA3 -0.288 3.482 3.960 -0.316 0.000 0.134 15 G C -1.447 173.299 174.900 -0.256 0.000 1.052 15 G CA -0.551 44.323 45.100 -0.378 0.000 0.737 15 G HN -0.041 7.790 8.290 -0.468 0.179 0.485 16 V N 0.057 119.819 119.914 -0.253 0.000 2.569 16 V HA 0.413 4.447 4.120 -0.143 0.000 0.301 16 V C -2.506 173.539 176.094 -0.080 0.000 1.044 16 V CA -3.854 58.321 62.300 -0.208 0.000 0.874 16 V CB 3.362 34.913 31.823 -0.452 0.000 1.002 16 V HN -0.579 7.444 8.190 -0.278 0.000 0.424 17 P HA 0.091 4.671 4.420 0.083 -0.110 0.271 17 P C -0.792 176.544 177.300 0.060 0.000 1.216 17 P CA -0.718 62.415 63.100 0.055 0.000 0.771 17 P CB -0.026 31.703 31.700 0.049 0.000 0.864 18 c N 2.859 121.469 118.600 0.017 0.000 2.593 18 c HA -0.034 4.644 4.570 -0.015 -0.117 0.409 18 c C 0.655 174.645 174.090 -0.167 0.000 1.304 18 c CA 0.469 56.755 56.329 -0.071 0.000 2.007 18 c CB -0.752 41.680 42.510 -0.129 0.000 2.614 18 c HN 0.644 8.754 8.230 0.030 0.137 0.585 19 L N 3.950 125.039 121.223 -0.224 0.000 2.431 19 L HA 0.268 4.495 4.340 -0.188 0.000 0.260 19 L C -1.289 175.339 176.870 -0.402 0.000 1.098 19 L CA -1.572 53.126 54.840 -0.236 0.000 0.800 19 L CB 3.264 45.238 42.059 -0.142 0.000 1.210 19 L HN 0.725 8.706 8.230 -0.214 0.121 0.465 20 H N 0.123 119.082 119.070 -0.185 0.000 2.652 20 H HA -0.040 4.521 4.556 -0.188 -0.118 0.349 20 H C 1.851 177.066 175.328 -0.189 0.000 1.099 20 H CA 1.831 57.785 56.048 -0.156 0.000 1.417 20 H CB 0.391 30.149 29.762 -0.007 0.000 1.457 20 H HN 0.021 8.312 8.280 0.018 0.000 0.568 21 W N 5.278 126.608 121.300 0.050 0.000 2.425 21 W HA -0.258 4.284 4.660 -0.197 0.000 0.277 21 W C 1.723 178.319 176.519 0.129 0.000 1.231 21 W CA 3.298 60.626 57.345 -0.028 0.000 1.248 21 W CB 0.001 29.449 29.460 -0.020 0.000 1.117 21 W HN 0.643 8.911 8.180 0.148 0.000 0.568 22 D N -3.518 117.081 120.400 0.332 0.000 2.349 22 D HA -0.049 4.773 4.640 0.303 0.000 0.215 22 D C 0.332 176.728 176.300 0.160 0.000 1.016 22 D CA 0.738 54.885 54.000 0.244 0.000 0.870 22 D CB 0.194 41.093 40.800 0.165 0.000 0.917 22 D HN -0.581 7.963 8.370 0.321 0.019 0.524 23 E N -1.357 118.921 120.200 0.129 0.000 2.476 23 E HA 0.035 4.425 4.350 0.067 0.000 0.196 23 E C -0.242 176.372 176.600 0.025 0.000 1.029 23 E CA -0.805 55.638 56.400 0.073 0.000 0.896 23 E CB 0.366 30.116 29.700 0.084 0.000 1.012 23 E HN -0.351 7.890 8.360 0.150 0.208 0.475 24 V N 3.597 123.519 119.914 0.014 0.000 2.446 24 V HA -0.031 3.983 4.120 -0.176 0.000 0.276 24 V C -1.045 175.056 176.094 0.011 0.000 1.030 24 V CA -2.099 60.149 62.300 -0.088 0.000 1.033 24 V CB -0.507 31.184 31.823 -0.220 0.000 0.993 24 V HN -0.754 7.415 8.190 0.088 0.073 0.477 25 P HA 0.210 4.672 4.420 0.070 0.000 0.271 25 P C -1.310 176.023 177.300 0.054 0.000 1.218 25 P CA -1.973 61.159 63.100 0.054 0.000 0.780 25 P CB 0.053 31.798 31.700 0.074 0.000 0.901 26 P HA -0.081 4.294 4.420 -0.075 0.000 0.220 26 P C -0.237 176.931 177.300 -0.220 0.000 1.148 26 P CA 1.088 64.132 63.100 -0.094 0.000 0.803 26 P CB 0.306 31.913 31.700 -0.155 0.000 0.782 27 F N -0.914 119.043 119.950 0.012 0.000 2.351 27 F HA 0.069 4.608 4.527 0.021 0.000 0.362 27 F C -1.225 174.578 175.800 0.005 0.000 1.131 27 F CA -0.667 57.341 58.000 0.012 0.000 1.187 27 F CB -0.792 38.213 39.000 0.008 0.000 1.434 27 F HN -0.553 7.916 8.300 0.317 0.022 0.553 28 L N 3.813 125.106 121.223 0.117 0.000 2.307 28 L HA 0.194 4.561 4.340 0.044 0.000 0.282 28 L C 0.126 177.062 176.870 0.110 0.000 1.051 28 L CA -0.634 54.253 54.840 0.078 0.000 0.804 28 L CB 1.471 43.565 42.059 0.058 0.000 1.197 28 L HN -0.018 8.255 8.230 0.070 0.000 0.431 29 E N 4.228 124.479 120.200 0.086 0.000 2.122 29 E HA -0.007 4.394 4.350 0.085 0.000 0.190 29 E C 0.127 176.781 176.600 0.091 0.000 0.977 29 E CA 1.695 58.141 56.400 0.075 0.000 0.820 29 E CB 0.714 30.435 29.700 0.034 0.000 0.770 29 E HN 0.388 8.782 8.360 0.056 0.000 0.462 30 R N -1.652 118.930 120.500 0.136 0.000 2.532 30 R HA 0.216 4.635 4.340 0.133 0.000 0.295 30 R C -0.897 175.621 176.300 0.365 0.000 0.968 30 R CA -1.745 54.474 56.100 0.198 0.000 0.916 30 R CB 1.466 31.826 30.300 0.099 0.000 1.124 30 R HN -0.571 7.821 8.270 0.141 -0.038 0.463 31 S N 2.731 118.633 115.700 0.337 0.000 2.475 31 S HA 0.366 5.021 4.470 0.308 0.000 0.281 31 S C -1.042 173.788 174.600 0.384 0.000 1.198 31 S CA -3.112 55.280 58.200 0.320 0.000 1.063 31 S CB 0.991 64.309 63.200 0.197 0.000 0.972 31 S HN 0.232 8.699 8.310 0.261 0.000 0.486 32 P HA 0.274 3.946 4.420 -1.248 0.000 0.274 32 P C -1.783 175.355 177.300 -0.271 0.000 1.231 32 P CA -1.762 61.138 63.100 -0.333 0.000 0.790 32 P CB -0.563 31.226 31.700 0.148 0.000 0.951 33 P HA -0.159 4.172 4.420 -0.148 0.000 0.220 33 P C -1.038 176.187 177.300 -0.124 0.000 1.148 33 P CA 1.007 63.925 63.100 -0.303 0.000 0.803 33 P CB 0.122 31.546 31.700 -0.459 0.000 0.782 34 A N -4.107 118.669 122.820 -0.074 0.000 2.493 34 A HA 0.123 4.453 4.320 0.017 0.000 0.300 34 A C -2.019 175.634 177.584 0.115 0.000 1.152 34 A CA -0.754 51.300 52.037 0.028 0.000 0.643 34 A CB 1.232 20.253 19.000 0.034 0.000 1.316 34 A HN -0.769 7.265 8.150 -0.131 0.037 0.469 35 S N 0.145 115.880 115.700 0.059 0.000 2.549 35 S HA 0.008 4.447 4.470 -0.053 0.000 0.286 35 S C 0.633 175.288 174.600 0.092 0.000 1.314 35 S CA 0.142 58.336 58.200 -0.010 0.000 1.062 35 S CB 0.467 63.610 63.200 -0.096 0.000 0.865 35 S HN -0.059 8.267 8.310 0.025 0.000 0.498 36 W N 3.410 124.779 121.300 0.114 0.000 2.991 36 W HA 0.312 4.981 4.660 0.014 0.000 0.391 36 W C -0.618 175.865 176.519 -0.060 0.000 1.054 36 W CA -1.314 56.063 57.345 0.054 0.000 1.856 36 W CB -1.114 28.465 29.460 0.198 0.000 1.132 36 W HN -0.058 7.811 8.180 -0.518 0.000 0.601 37 A N 2.728 125.365 122.820 -0.306 0.000 1.940 37 A HA -0.375 3.701 4.320 -0.408 0.000 0.219 37 A C 0.334 177.845 177.584 -0.122 0.000 1.176 37 A CA 3.323 55.181 52.037 -0.299 0.000 0.631 37 A CB -0.612 18.205 19.000 -0.305 0.000 0.814 37 A HN -0.602 7.257 8.150 -0.366 0.071 0.446 38 E N -4.536 115.611 120.200 -0.089 0.000 2.403 38 E HA -0.121 4.181 4.350 -0.080 0.000 0.188 38 E C 0.298 176.833 176.600 -0.109 0.000 1.056 38 E CA -0.189 56.164 56.400 -0.078 0.000 0.892 38 E CB -0.683 28.984 29.700 -0.055 0.000 1.049 38 E HN -0.006 8.288 8.360 -0.078 0.020 0.465 39 L N -2.536 118.588 121.223 -0.165 0.000 2.217 39 L HA -0.165 3.996 4.340 -0.299 0.000 0.211 39 L C 0.391 177.058 176.870 -0.338 0.000 1.107 39 L CA 1.261 55.885 54.840 -0.360 0.000 0.783 39 L CB 0.286 41.883 42.059 -0.771 0.000 0.919 39 L HN -0.016 7.956 8.230 -0.093 0.202 0.442 40 R N -5.567 114.794 120.500 -0.231 0.000 3.641 40 R HA -0.310 3.976 4.340 -0.090 0.000 0.286 40 R C -0.510 175.695 176.300 -0.158 0.000 1.153 40 R CA 0.321 56.338 56.100 -0.138 0.000 0.775 40 R CB -3.014 27.237 30.300 -0.082 0.000 1.215 40 R HN -0.743 7.413 8.270 -0.181 0.006 0.474 41 G N -4.160 104.428 108.800 -0.354 0.000 3.936 41 G HA2 0.139 3.955 3.960 -0.241 0.000 0.296 41 G HA3 0.139 3.675 3.960 -0.706 0.000 0.296 41 G C 0.368 175.104 174.900 -0.274 0.000 1.121 41 G CA -1.313 43.506 45.100 -0.468 0.000 0.899 41 G HN 0.249 8.199 8.290 -0.511 0.034 0.542 42 Q N 1.256 121.044 119.800 -0.021 0.000 2.029 42 Q HA -0.313 4.211 4.340 0.307 0.000 0.209 42 Q C -0.179 175.919 176.000 0.164 0.000 0.999 42 Q CA 4.797 60.694 55.803 0.157 0.000 0.857 42 Q CB -2.235 26.576 28.738 0.121 0.000 0.926 42 Q HN 0.311 8.481 8.270 -0.038 0.077 0.415 43 P HA -0.161 4.328 4.420 0.115 0.000 0.221 43 P C -0.778 176.687 177.300 0.276 0.000 1.145 43 P CA 1.310 64.511 63.100 0.168 0.000 0.795 43 P CB -0.117 31.689 31.700 0.177 0.000 0.775 44 H N -6.584 112.695 119.070 0.348 0.000 3.218 44 H HA 0.289 5.259 4.556 0.690 0.000 0.303 44 H C -1.744 173.889 175.328 0.507 0.000 1.605 44 H CA -2.342 53.997 56.048 0.484 0.000 1.298 44 H CB 1.645 31.575 29.762 0.280 0.000 1.856 44 H HN -0.422 7.712 8.280 0.048 0.174 0.656 45 N N -1.980 116.952 118.700 0.386 0.000 2.292 45 N HA 0.074 4.764 4.740 -0.083 0.000 0.303 45 N C -1.828 174.021 175.510 0.566 0.000 1.140 45 N CA -1.298 51.805 53.050 0.088 0.000 0.788 45 N CB 2.433 40.671 38.487 -0.416 0.000 1.361 45 N HN -0.041 8.638 8.380 0.497 0.000 0.489 46 F N -1.587 118.565 119.950 0.337 0.000 2.742 46 F HA -0.059 4.789 4.527 0.212 -0.195 0.318 46 F C -1.165 174.894 175.800 0.432 0.000 1.092 46 F CA 0.436 58.656 58.000 0.366 0.000 0.976 46 F CB 1.399 40.666 39.000 0.445 0.000 1.244 46 F HN -0.070 8.419 8.300 0.315 0.000 0.470 47 c N 6.163 124.565 118.600 -0.330 0.000 2.523 47 c HA -0.163 4.497 4.570 0.063 -0.052 0.406 47 c C -0.656 173.462 174.090 0.047 0.000 1.449 47 c CA 1.372 57.623 56.329 -0.129 0.000 1.588 47 c CB -2.650 39.689 42.510 -0.285 0.000 2.514 47 c HN 0.245 7.951 8.230 -0.873 0.000 0.606 48 R N 5.298 125.750 120.500 -0.081 0.000 2.628 48 R HA 0.321 4.628 4.340 -0.056 0.000 0.288 48 R C -1.562 174.492 176.300 -0.409 0.000 0.980 48 R CA -1.259 54.677 56.100 -0.273 0.000 0.891 48 R CB 3.885 33.782 30.300 -0.673 0.000 1.188 48 R HN 0.920 8.981 8.270 -0.148 0.120 0.450 49 S N 1.668 117.276 115.700 -0.154 0.000 2.461 49 S HA 0.313 4.768 4.470 -0.024 0.000 0.245 49 S C -1.383 173.239 174.600 0.036 0.000 1.039 49 S CA -2.189 56.005 58.200 -0.009 0.000 1.077 49 S CB 1.258 64.551 63.200 0.156 0.000 1.171 49 S HN 0.545 8.809 8.310 -0.077 0.000 0.433 50 P HA 0.020 4.454 4.420 0.023 0.000 0.216 50 P C -0.447 176.892 177.300 0.064 0.000 1.156 50 P CA 0.609 63.729 63.100 0.033 0.000 0.855 50 P CB 0.370 32.078 31.700 0.014 0.000 0.786 51 D N -4.159 116.299 120.400 0.095 0.000 2.798 51 D HA 0.090 4.780 4.640 0.084 0.000 0.308 51 D C 0.646 177.029 176.300 0.138 0.000 1.187 51 D CA -0.743 53.315 54.000 0.096 0.000 1.033 51 D CB 2.614 43.456 40.800 0.069 0.000 1.445 51 D HN -0.453 7.987 8.370 0.117 0.000 0.550 52 G N -0.246 108.619 108.800 0.108 0.000 2.882 52 G HA2 -0.230 3.779 3.960 0.082 0.000 0.198 52 G HA3 -0.230 3.823 3.960 0.156 0.000 0.198 52 G C -1.547 173.407 174.900 0.090 0.000 1.977 52 G CA 0.103 45.270 45.100 0.111 0.000 1.541 52 G HN 0.300 8.639 8.290 0.081 0.000 0.567 53 A N 1.853 124.737 122.820 0.107 0.000 2.515 53 A HA 0.227 4.573 4.320 0.045 0.000 0.253 53 A C 0.039 177.663 177.584 0.068 0.000 0.863 53 A CA 0.250 52.324 52.037 0.062 0.000 1.124 53 A CB 0.605 19.615 19.000 0.018 0.000 1.214 53 A HN -0.072 8.169 8.150 0.152 0.000 0.470 54 G N -0.358 108.498 108.800 0.094 0.000 2.323 54 G HA2 -0.474 3.544 3.960 0.097 0.000 0.292 54 G HA3 -0.474 3.527 3.960 0.068 0.000 0.292 54 G C -1.359 173.608 174.900 0.112 0.000 1.040 54 G CA 0.346 45.501 45.100 0.092 0.000 0.942 54 G HN 0.205 8.556 8.290 0.102 0.000 0.506 55 R N -1.091 119.514 120.500 0.176 0.000 2.518 55 R HA 0.419 4.861 4.340 0.169 0.000 0.296 55 R C -2.676 173.850 176.300 0.377 0.000 1.080 55 R CA -2.991 53.243 56.100 0.223 0.000 0.922 55 R CB 2.897 33.291 30.300 0.157 0.000 1.184 55 R HN -0.751 7.646 8.270 0.211 0.000 0.445 56 P HA -0.038 4.611 4.420 0.182 -0.119 0.271 56 P C -2.022 175.523 177.300 0.408 0.000 1.218 56 P CA -0.076 63.173 63.100 0.248 0.000 0.780 56 P CB 0.361 32.132 31.700 0.118 0.000 0.901 57 W N -3.415 117.974 121.300 0.147 0.000 3.118 57 W HA 0.619 5.519 4.660 0.140 -0.156 0.328 57 W C -2.462 174.162 176.519 0.175 0.000 1.239 57 W CA -2.217 55.203 57.345 0.125 0.000 1.176 57 W CB 2.303 31.776 29.460 0.022 0.000 1.433 57 W HN 0.265 8.229 8.180 -0.172 0.112 0.562 58 c N -4.073 114.679 118.600 0.253 0.000 3.154 58 c HA 0.473 5.049 4.570 0.011 0.000 0.312 58 c C -1.943 172.044 174.090 -0.172 0.000 1.349 58 c CA -2.774 53.523 56.329 -0.054 0.000 1.518 58 c CB 3.260 45.684 42.510 -0.143 0.000 1.934 58 c HN 0.444 8.878 8.230 0.340 0.000 0.462 59 F N -0.387 119.248 119.950 -0.525 0.000 2.411 59 F HA 0.548 5.134 4.527 -0.130 -0.137 0.355 59 F C -0.473 175.133 175.800 -0.324 0.000 1.117 59 F CA -0.569 57.207 58.000 -0.373 0.000 1.139 59 F CB 0.942 39.617 39.000 -0.543 0.000 1.120 59 F HN 0.554 8.151 8.300 -1.173 0.000 0.493 60 Y N 1.712 122.019 120.300 0.011 0.000 2.420 60 Y HA 0.647 5.311 4.550 -0.093 -0.170 0.334 60 Y C -2.069 173.822 175.900 -0.015 0.000 1.094 60 Y CA -3.243 54.832 58.100 -0.043 0.000 1.126 60 Y CB 2.606 41.039 38.460 -0.045 0.000 1.217 60 Y HN 1.241 9.155 8.280 -0.435 0.105 0.462 61 R N 3.078 123.662 120.500 0.139 0.000 2.437 61 R HA 0.596 5.172 4.340 0.037 -0.214 0.310 61 R C -0.993 175.397 176.300 0.150 0.000 0.955 61 R CA -1.919 54.234 56.100 0.088 0.000 0.851 61 R CB 3.205 33.518 30.300 0.022 0.000 1.161 61 R HN -0.244 8.108 8.270 0.136 0.000 0.446 62 N N 4.706 123.500 118.700 0.156 0.000 2.476 62 N HA 0.196 4.995 4.740 0.097 0.000 0.276 62 N C 0.475 176.020 175.510 0.058 0.000 1.204 62 N CA -0.820 52.298 53.050 0.114 0.000 0.974 62 N CB 1.139 39.703 38.487 0.127 0.000 1.204 62 N HN 0.356 8.815 8.380 0.132 0.000 0.543 63 A N -1.985 120.857 122.820 0.036 0.000 2.291 63 A HA 0.119 4.454 4.320 0.025 0.000 0.220 63 A C 0.132 177.727 177.584 0.018 0.000 1.262 63 A CA 1.315 53.365 52.037 0.023 0.000 0.867 63 A CB -1.225 17.783 19.000 0.014 0.000 0.888 63 A HN 0.534 8.702 8.150 0.030 0.000 0.487 64 Q N -2.072 117.742 119.800 0.024 0.000 2.217 64 Q HA 0.084 4.431 4.340 0.011 0.000 0.217 64 Q C 0.366 176.376 176.000 0.016 0.000 0.844 64 Q CA -0.532 55.281 55.803 0.017 0.000 0.957 64 Q CB 0.894 29.642 28.738 0.017 0.000 1.127 64 Q HN -0.325 7.999 8.270 0.035 -0.033 0.503 65 G N -0.417 108.396 108.800 0.021 0.000 2.179 65 G HA2 -0.403 3.565 3.960 0.014 0.000 0.220 65 G HA3 -0.403 3.562 3.960 0.008 0.000 0.220 65 G C -0.875 174.032 174.900 0.012 0.000 0.990 65 G CA -0.217 44.892 45.100 0.014 0.000 0.646 65 G HN -0.118 8.032 8.290 0.029 0.157 0.517 66 K N 0.309 120.721 120.400 0.020 0.000 2.098 66 K HA 0.429 5.042 4.320 -0.001 -0.294 0.258 66 K C -1.305 175.282 176.600 -0.021 0.000 0.973 66 K CA -0.992 55.298 56.287 0.005 0.000 0.898 66 K CB 2.084 34.593 32.500 0.015 0.000 1.057 66 K HN -0.436 8.039 8.250 0.033 -0.205 0.447 67 V N 3.553 123.427 119.914 -0.067 0.000 2.357 67 V HA 0.735 4.986 4.120 -0.169 -0.232 0.281 67 V C -1.672 174.319 176.094 -0.173 0.000 1.015 67 V CA -1.426 60.794 62.300 -0.134 0.000 0.827 67 V CB 0.157 31.921 31.823 -0.100 0.000 1.018 67 V HN 0.651 9.192 8.190 -0.045 -0.378 0.432 68 D N 5.036 125.158 120.400 -0.463 0.000 2.493 68 D HA 0.407 5.051 4.640 0.006 0.000 0.239 68 D C -1.860 174.100 176.300 -0.566 0.000 1.049 68 D CA -1.446 52.310 54.000 -0.406 0.000 1.008 68 D CB 4.457 44.973 40.800 -0.474 0.000 1.398 68 D HN 0.081 7.958 8.370 -0.822 0.000 0.513 69 W N -2.165 118.942 121.300 -0.321 0.000 2.516 69 W HA 0.821 5.383 4.660 -0.417 -0.152 0.343 69 W C -0.904 175.570 176.519 -0.075 0.000 1.094 69 W CA -1.988 55.112 57.345 -0.409 0.000 1.250 69 W CB 2.936 31.901 29.460 -0.826 0.000 1.308 69 W HN 0.207 8.257 8.180 -0.218 0.000 0.588 70 G N -0.506 108.467 108.800 0.288 0.000 2.706 70 G HA2 0.279 4.089 3.960 -0.251 0.000 0.297 70 G HA3 0.279 4.379 3.960 0.232 0.000 0.297 70 G C -2.844 172.194 174.900 0.230 0.000 1.403 70 G CA -0.783 44.397 45.100 0.133 0.000 0.954 70 G HN 0.664 9.199 8.290 0.408 0.000 0.500 71 Y N 0.360 120.797 120.300 0.228 0.000 2.442 71 Y HA -0.020 4.898 4.550 0.447 -0.100 0.330 71 Y C 1.024 177.020 175.900 0.161 0.000 1.129 71 Y CA 0.059 58.321 58.100 0.269 0.000 1.365 71 Y CB -0.044 38.521 38.460 0.175 0.000 1.233 71 Y HN 0.150 8.505 8.280 0.125 0.000 0.529 72 c N 7.290 126.098 118.600 0.346 0.000 2.262 72 c HA 0.040 4.696 4.570 0.144 0.000 0.413 72 c C -1.486 172.712 174.090 0.180 0.000 1.019 72 c CA 0.445 56.894 56.329 0.200 0.000 1.320 72 c CB -3.373 39.221 42.510 0.141 0.000 1.657 72 c HN 0.853 9.226 8.230 0.433 0.116 0.510 73 D N 2.804 123.286 120.400 0.137 0.000 3.195 73 D HA 0.065 4.857 4.640 0.094 -0.097 0.245 73 D C -0.996 175.328 176.300 0.041 0.000 1.462 73 D CA 0.978 55.030 54.000 0.085 0.000 1.259 73 D CB 2.967 43.800 40.800 0.054 0.000 1.199 73 D HN -0.324 8.089 8.370 0.124 0.032 0.345 74 c N 0.756 119.361 118.600 0.007 0.000 2.307 74 c HA 0.011 4.705 4.570 -0.065 -0.164 0.386 74 c C -0.633 173.424 174.090 -0.055 0.000 0.691 74 c CA 0.091 56.398 56.329 -0.035 0.000 0.872 74 c CB -1.470 41.027 42.510 -0.021 0.000 1.266 74 c HN 0.140 8.379 8.230 0.015 0.000 0.694 75 G N 6.472 115.227 108.800 -0.074 0.000 2.415 75 G HA2 -0.413 3.487 3.960 -0.100 0.000 0.283 75 G HA3 -0.413 3.494 3.960 -0.087 0.000 0.283 75 G C -1.080 173.792 174.900 -0.047 0.000 1.014 75 G CA 0.656 45.708 45.100 -0.079 0.000 1.323 75 G HN 0.095 8.600 8.290 -0.086 -0.266 0.502 76 Q N 2.282 122.072 119.800 -0.015 0.000 2.344 76 Q HA -0.008 4.314 4.340 -0.030 0.000 0.253 76 Q C -0.802 175.193 176.000 -0.009 0.000 1.050 76 Q CA -0.225 55.577 55.803 -0.001 0.000 0.912 76 Q CB -0.040 28.739 28.738 0.069 0.000 1.258 76 Q HN 0.131 8.401 8.270 -0.001 0.000 0.443 77 G N 0.000 108.782 108.800 -0.031 0.000 0.000 77 G HA2 0.000 nan 3.960 nan 0.000 0.000 77 G HA3 0.000 3.936 3.960 -0.041 0.000 0.000 77 G CA 0.000 45.080 45.100 -0.033 0.000 0.000 77 G HN 0.000 8.267 8.290 -0.038 0.000 0.000