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 2k4r_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 4.362 4.340 0.037 0.000 0.000 1 R C 0.000 176.337 176.300 0.061 0.000 0.000 1 R CA 0.000 56.129 56.100 0.048 0.000 0.000 1 R CB 0.000 30.323 30.300 0.038 0.000 0.000 2 c N 0.950 119.589 118.600 0.065 0.000 2.386 2 c HA 0.260 4.882 4.570 0.086 0.000 0.318 2 c C 0.087 174.211 174.090 0.058 0.000 1.128 2 c CA -0.616 55.761 56.329 0.079 0.000 1.438 2 c CB 0.399 42.973 42.510 0.106 0.000 1.987 2 c HN 0.102 8.365 8.230 0.055 0.000 0.426 3 G N 2.028 110.859 108.800 0.051 0.000 2.400 3 G HA2 0.142 4.122 3.960 0.034 0.000 0.301 3 G HA3 0.142 4.123 3.960 0.035 0.000 0.301 3 G C -1.366 173.561 174.900 0.045 0.000 1.154 3 G CA -1.016 44.108 45.100 0.040 0.000 0.852 3 G HN 0.121 8.443 8.290 0.053 0.000 0.511 4 A N 1.517 124.357 122.820 0.034 0.000 2.520 4 A HA -0.391 3.953 4.320 0.040 0.000 0.245 4 A C 0.723 178.331 177.584 0.039 0.000 1.072 4 A CA 0.892 52.949 52.037 0.033 0.000 0.761 4 A CB -0.243 18.765 19.000 0.015 0.000 1.004 4 A HN 0.282 8.447 8.150 0.027 0.000 0.499 5 G N 2.836 111.668 108.800 0.053 0.000 2.234 5 G HA2 -0.340 3.663 3.960 0.071 0.000 0.235 5 G HA3 -0.340 3.649 3.960 0.049 0.000 0.235 5 G C -0.391 174.547 174.900 0.064 0.000 0.997 5 G CA -0.071 45.065 45.100 0.059 0.000 0.623 5 G HN 0.387 9.022 8.290 0.061 -0.308 0.514 6 E N 2.131 122.371 120.200 0.065 0.000 2.081 6 E HA 0.459 4.847 4.350 0.064 0.000 0.281 6 E C -2.077 174.574 176.600 0.084 0.000 0.986 6 E CA -3.288 53.153 56.400 0.068 0.000 0.796 6 E CB 0.361 30.097 29.700 0.059 0.000 1.085 6 E HN -0.419 7.893 8.360 0.064 0.086 0.398 7 P HA 0.151 4.764 4.420 0.105 -0.130 0.274 7 P C -0.991 176.389 177.300 0.133 0.000 1.231 7 P CA -0.721 62.420 63.100 0.069 0.000 0.790 7 P CB 0.692 32.338 31.700 -0.090 0.000 0.951 8 W N 2.908 124.209 121.300 0.002 0.000 2.905 8 W HA -0.208 4.476 4.660 0.040 0.000 0.251 8 W C 0.524 177.079 176.519 0.060 0.000 1.305 8 W CA 1.535 58.897 57.345 0.028 0.000 1.465 8 W CB 1.326 30.794 29.460 0.013 0.000 1.122 8 W HN 0.538 8.901 8.180 0.304 0.000 0.659 9 G N -1.893 107.033 108.800 0.210 0.000 3.626 9 G HA2 -0.386 3.738 3.960 0.273 0.000 0.241 9 G HA3 -0.386 3.718 3.960 0.240 0.000 0.241 9 G C -1.620 173.433 174.900 0.256 0.000 1.824 9 G CA 0.225 45.471 45.100 0.244 0.000 1.511 9 G HN -0.250 8.073 8.290 0.139 0.050 0.600 10 N N 5.364 124.292 118.700 0.380 0.000 2.598 10 N HA 0.240 5.079 4.740 0.166 0.000 0.309 10 N C -2.267 173.397 175.510 0.256 0.000 1.645 10 N CA -0.573 52.639 53.050 0.270 0.000 0.936 10 N CB 1.315 39.937 38.487 0.226 0.000 1.323 10 N HN -0.029 8.652 8.380 0.502 0.000 0.497 11 A N -0.505 122.463 122.820 0.247 0.000 2.429 11 A HA 0.494 4.958 4.320 -0.041 -0.168 0.289 11 A C -1.669 175.905 177.584 -0.016 0.000 1.043 11 A CA -0.956 51.083 52.037 0.003 0.000 0.722 11 A CB 2.779 21.563 19.000 -0.361 0.000 1.243 11 A HN -0.153 8.119 8.150 0.312 0.065 0.415 12 T N 2.365 116.879 114.554 -0.066 0.000 2.734 12 T HA -0.331 4.042 4.350 0.038 0.000 0.269 12 T C 0.829 175.463 174.700 -0.110 0.000 0.964 12 T CA 1.183 63.248 62.100 -0.058 0.000 1.226 12 T CB -0.499 68.299 68.868 -0.118 0.000 0.910 12 T HN 0.484 8.576 8.240 -0.077 0.102 0.534 13 N N 4.642 123.340 118.700 -0.004 0.000 3.921 13 N HA -0.478 4.452 4.740 0.078 -0.144 0.220 13 N C -0.734 174.728 175.510 -0.079 0.000 0.235 13 N CA 3.575 56.626 53.050 0.002 0.000 2.805 13 N CB -0.837 37.637 38.487 -0.022 0.000 1.351 13 N HN 0.279 8.698 8.380 0.065 0.000 0.341 14 L N 0.031 121.128 121.223 -0.209 0.000 3.631 14 L HA 0.294 4.295 4.340 -0.564 0.000 0.346 14 L C -1.403 175.222 176.870 -0.409 0.000 1.329 14 L CA 0.439 55.065 54.840 -0.357 0.000 1.018 14 L CB 0.677 42.614 42.059 -0.203 0.000 1.412 14 L HN -0.071 8.012 8.230 -0.204 0.024 0.618 15 G N -0.651 107.923 108.800 -0.377 0.000 2.477 15 G HA2 0.278 4.046 3.960 -0.320 0.000 0.197 15 G HA3 0.278 4.041 3.960 -0.328 0.000 0.197 15 G C -1.201 173.500 174.900 -0.332 0.000 1.860 15 G CA 0.208 45.102 45.100 -0.344 0.000 0.714 15 G HN -0.281 7.802 8.290 -0.346 0.000 0.782 16 V N 3.202 122.914 119.914 -0.336 0.000 2.465 16 V HA 0.378 4.399 4.120 -0.165 0.000 0.279 16 V C -2.154 173.880 176.094 -0.101 0.000 1.045 16 V CA -2.850 59.323 62.300 -0.212 0.000 0.938 16 V CB 0.821 32.511 31.823 -0.223 0.000 0.986 16 V HN -0.534 7.393 8.190 -0.438 0.000 0.467 17 P HA 0.061 4.706 4.420 0.000 -0.225 0.266 17 P C -0.336 176.974 177.300 0.017 0.000 1.195 17 P CA -0.370 62.727 63.100 -0.005 0.000 0.768 17 P CB 0.231 31.934 31.700 0.004 0.000 0.838 18 c N 2.340 120.935 118.600 -0.009 0.000 2.629 18 c HA 0.145 4.868 4.570 -0.076 -0.198 0.410 18 c C 0.983 174.954 174.090 -0.198 0.000 1.339 18 c CA 0.403 56.670 56.329 -0.102 0.000 1.810 18 c CB -1.045 41.388 42.510 -0.128 0.000 2.549 18 c HN 0.163 8.252 8.230 0.027 0.158 0.589 19 L N 5.369 126.451 121.223 -0.235 0.000 2.468 19 L HA 0.234 4.432 4.340 -0.237 0.000 0.254 19 L C -1.332 175.296 176.870 -0.404 0.000 1.171 19 L CA -1.411 53.274 54.840 -0.257 0.000 0.809 19 L CB 3.195 45.161 42.059 -0.156 0.000 1.155 19 L HN 0.558 8.557 8.230 -0.197 0.113 0.473 20 H N 0.210 119.175 119.070 -0.175 0.000 2.652 20 H HA -0.088 4.486 4.556 -0.188 -0.130 0.349 20 H C 1.554 176.782 175.328 -0.167 0.000 1.099 20 H CA 1.779 57.739 56.048 -0.148 0.000 1.417 20 H CB 0.297 30.057 29.762 -0.003 0.000 1.457 20 H HN -0.140 8.115 8.280 -0.042 0.000 0.568 21 W N 5.034 126.382 121.300 0.080 0.000 2.402 21 W HA -0.248 4.357 4.660 -0.092 0.000 0.286 21 W C 1.664 178.285 176.519 0.169 0.000 1.221 21 W CA 3.217 60.583 57.345 0.035 0.000 1.257 21 W CB 0.073 29.556 29.460 0.039 0.000 1.120 21 W HN 0.563 8.848 8.180 0.175 0.000 0.551 22 D N -3.665 116.950 120.400 0.359 0.000 2.349 22 D HA -0.041 4.926 4.640 0.320 -0.135 0.215 22 D C 0.476 176.878 176.300 0.170 0.000 1.016 22 D CA 1.001 55.157 54.000 0.260 0.000 0.870 22 D CB 0.412 41.318 40.800 0.177 0.000 0.917 22 D HN -0.533 8.023 8.370 0.339 0.018 0.524 23 E N -2.082 118.204 120.200 0.142 0.000 2.465 23 E HA 0.080 4.471 4.350 0.069 0.000 0.195 23 E C 0.145 176.755 176.600 0.016 0.000 1.028 23 E CA -1.119 55.329 56.400 0.080 0.000 0.899 23 E CB 0.470 30.238 29.700 0.113 0.000 1.032 23 E HN -0.411 7.838 8.360 0.172 0.215 0.468 24 V N 3.465 123.380 119.914 0.001 0.000 2.470 24 V HA -0.016 3.980 4.120 -0.206 0.000 0.276 24 V C -1.776 174.302 176.094 -0.027 0.000 1.040 24 V CA -1.814 60.409 62.300 -0.129 0.000 1.008 24 V CB 0.037 31.653 31.823 -0.344 0.000 0.990 24 V HN -0.965 7.199 8.190 0.088 0.079 0.477 25 P HA 0.164 4.599 4.420 0.025 0.000 0.268 25 P C -1.551 175.745 177.300 -0.006 0.000 1.204 25 P CA -1.778 61.324 63.100 0.003 0.000 0.768 25 P CB 0.066 31.779 31.700 0.021 0.000 0.842 26 P HA -0.114 4.222 4.420 -0.139 0.000 0.218 26 P C -0.245 176.848 177.300 -0.346 0.000 1.148 26 P CA 1.187 64.161 63.100 -0.209 0.000 0.822 26 P CB 0.314 31.818 31.700 -0.326 0.000 0.784 27 F N -1.096 118.862 119.950 0.013 0.000 2.334 27 F HA 0.090 4.630 4.527 0.021 0.000 0.365 27 F C -1.110 174.690 175.800 -0.001 0.000 1.124 27 F CA -0.635 57.372 58.000 0.011 0.000 1.166 27 F CB -0.494 38.510 39.000 0.006 0.000 1.355 27 F HN -0.561 7.793 8.300 0.111 0.013 0.532 28 L N 3.556 124.856 121.223 0.128 0.000 2.334 28 L HA 0.220 4.574 4.340 0.023 0.000 0.275 28 L C 0.166 177.088 176.870 0.087 0.000 1.036 28 L CA -0.717 54.160 54.840 0.061 0.000 0.807 28 L CB 2.039 44.110 42.059 0.020 0.000 1.231 28 L HN 0.035 8.336 8.230 0.118 0.000 0.438 29 E N 3.243 123.473 120.200 0.049 0.000 2.076 29 E HA -0.091 4.293 4.350 0.057 0.000 0.190 29 E C 0.286 176.930 176.600 0.073 0.000 0.979 29 E CA 1.896 58.324 56.400 0.046 0.000 0.807 29 E CB 0.618 30.320 29.700 0.002 0.000 0.761 29 E HN 0.427 8.793 8.360 0.010 0.000 0.454 30 R N -1.334 119.234 120.500 0.113 0.000 2.536 30 R HA 0.178 4.603 4.340 0.142 0.000 0.279 30 R C -1.158 175.327 176.300 0.309 0.000 1.001 30 R CA -1.294 54.929 56.100 0.205 0.000 1.027 30 R CB 1.017 31.455 30.300 0.230 0.000 1.096 30 R HN -0.582 7.817 8.270 0.093 -0.072 0.502 31 S N 1.173 117.060 115.700 0.311 0.000 2.452 31 S HA 0.332 4.953 4.470 0.251 0.000 0.284 31 S C -1.444 173.326 174.600 0.284 0.000 1.171 31 S CA -3.063 55.300 58.200 0.272 0.000 1.064 31 S CB 1.417 64.727 63.200 0.182 0.000 0.967 31 S HN 0.100 8.572 8.310 0.270 0.000 0.484 32 P HA 0.301 4.043 4.420 -1.130 0.000 0.276 32 P C -1.975 175.190 177.300 -0.225 0.000 1.230 32 P CA -1.609 61.344 63.100 -0.245 0.000 0.776 32 P CB -0.324 31.591 31.700 0.359 0.000 0.888 33 P HA -0.121 4.227 4.420 -0.121 0.000 0.223 33 P C -1.656 175.612 177.300 -0.053 0.000 1.151 33 P CA 1.025 63.963 63.100 -0.271 0.000 0.787 33 P CB 0.772 32.201 31.700 -0.452 0.000 0.788 34 A N -2.191 120.665 122.820 0.060 0.000 2.515 34 A HA 0.186 4.560 4.320 0.090 0.000 0.296 34 A C -1.955 175.758 177.584 0.214 0.000 1.094 34 A CA -1.366 50.762 52.037 0.153 0.000 0.718 34 A CB 2.077 21.199 19.000 0.203 0.000 1.307 34 A HN -0.927 7.212 8.150 0.056 0.044 0.408 35 S N 0.522 116.283 115.700 0.102 0.000 2.429 35 S HA 0.078 4.536 4.470 -0.020 0.000 0.292 35 S C 0.775 175.387 174.600 0.019 0.000 1.183 35 S CA 0.090 58.294 58.200 0.007 0.000 1.088 35 S CB 0.083 63.247 63.200 -0.060 0.000 1.018 35 S HN 0.199 8.549 8.310 0.066 0.000 0.511 36 W N 4.113 125.427 121.300 0.022 0.000 3.278 36 W HA 0.283 4.839 4.660 -0.172 0.000 0.308 36 W C -0.483 175.971 176.519 -0.108 0.000 1.253 36 W CA -1.162 56.134 57.345 -0.081 0.000 1.759 36 W CB -1.089 28.364 29.460 -0.011 0.000 1.093 36 W HN 0.336 8.353 8.180 -0.272 0.000 0.648 37 A N 1.827 124.379 122.820 -0.447 0.000 2.125 37 A HA -0.237 3.766 4.320 -0.528 0.000 0.219 37 A C -0.112 177.367 177.584 -0.176 0.000 1.156 37 A CA 2.027 53.816 52.037 -0.413 0.000 0.671 37 A CB -0.432 18.317 19.000 -0.418 0.000 0.794 37 A HN 0.101 7.871 8.150 -0.522 0.067 0.459 38 E N -4.398 115.724 120.200 -0.130 0.000 2.501 38 E HA 0.034 4.329 4.350 -0.092 0.000 0.201 38 E C 0.851 177.380 176.600 -0.118 0.000 1.016 38 E CA -0.720 55.620 56.400 -0.101 0.000 0.920 38 E CB 0.029 29.678 29.700 -0.084 0.000 1.023 38 E HN -0.324 7.898 8.360 -0.126 0.062 0.474 39 L N -1.211 119.913 121.223 -0.165 0.000 2.201 39 L HA -0.270 3.907 4.340 -0.271 0.000 0.212 39 L C 0.319 177.028 176.870 -0.268 0.000 1.105 39 L CA 1.794 56.446 54.840 -0.314 0.000 0.775 39 L CB 0.084 41.750 42.059 -0.655 0.000 0.913 39 L HN 0.011 7.980 8.230 -0.113 0.193 0.440 40 R N -5.226 115.173 120.500 -0.169 0.000 3.416 40 R HA -0.367 3.957 4.340 -0.027 0.000 0.263 40 R C -0.522 175.757 176.300 -0.036 0.000 1.053 40 R CA 0.644 56.703 56.100 -0.068 0.000 0.705 40 R CB -2.022 28.256 30.300 -0.037 0.000 1.124 40 R HN -0.390 7.794 8.270 -0.134 0.006 0.444 41 G N -3.960 104.733 108.800 -0.178 0.000 3.936 41 G HA2 0.163 4.244 3.960 0.202 0.000 0.296 41 G HA3 0.163 3.858 3.960 -0.440 0.000 0.296 41 G C 0.396 175.252 174.900 -0.073 0.000 1.121 41 G CA -1.249 43.747 45.100 -0.173 0.000 0.899 41 G HN 0.259 8.293 8.290 -0.372 0.033 0.542 42 Q N 1.456 121.330 119.800 0.123 0.000 2.014 42 Q HA -0.280 4.354 4.340 0.398 -0.056 0.207 42 Q C 0.113 176.254 176.000 0.234 0.000 0.993 42 Q CA 4.624 60.576 55.803 0.248 0.000 0.850 42 Q CB -2.263 26.587 28.738 0.187 0.000 0.916 42 Q HN 0.276 8.519 8.270 0.090 0.080 0.417 43 P HA -0.112 4.378 4.420 0.115 0.000 0.221 43 P C -0.643 176.831 177.300 0.291 0.000 1.145 43 P CA 1.407 64.624 63.100 0.195 0.000 0.795 43 P CB -0.223 31.591 31.700 0.190 0.000 0.775 44 H N -5.340 113.941 119.070 0.352 0.000 2.869 44 H HA 0.304 5.225 4.556 0.608 0.000 0.342 44 H C -1.886 173.758 175.328 0.527 0.000 1.250 44 H CA -2.640 53.693 56.048 0.475 0.000 1.217 44 H CB 2.341 32.278 29.762 0.291 0.000 1.917 44 H HN -0.327 7.916 8.280 0.235 0.178 0.586 45 N N -1.146 117.750 118.700 0.326 0.000 2.354 45 N HA 0.098 4.720 4.740 -0.196 0.000 0.287 45 N C -1.992 173.752 175.510 0.391 0.000 1.016 45 N CA -1.076 51.972 53.050 -0.003 0.000 0.871 45 N CB 1.690 39.918 38.487 -0.432 0.000 1.299 45 N HN 0.022 8.674 8.380 0.453 0.000 0.482 46 F N 0.739 120.831 119.950 0.237 0.000 2.654 46 F HA -0.039 4.798 4.527 0.222 -0.177 0.315 46 F C -1.353 174.718 175.800 0.452 0.000 1.042 46 F CA -0.411 57.800 58.000 0.351 0.000 1.048 46 F CB 1.710 40.999 39.000 0.482 0.000 1.287 46 F HN -0.262 8.206 8.300 0.280 0.000 0.501 47 c N 7.592 125.950 118.600 -0.403 0.000 2.502 47 c HA -0.166 4.550 4.570 0.068 -0.105 0.404 47 c C -0.385 173.577 174.090 -0.213 0.000 1.409 47 c CA 1.448 57.632 56.329 -0.242 0.000 1.648 47 c CB -2.448 39.860 42.510 -0.337 0.000 2.571 47 c HN 0.224 8.092 8.230 -0.603 0.000 0.601 48 R N 2.637 123.052 120.500 -0.143 0.000 2.888 48 R HA 0.333 4.563 4.340 -0.182 0.000 0.266 48 R C -1.674 174.362 176.300 -0.440 0.000 1.020 48 R CA -1.789 54.114 56.100 -0.330 0.000 0.963 48 R CB 4.667 34.556 30.300 -0.685 0.000 1.197 48 R HN 0.591 8.698 8.270 -0.096 0.106 0.481 49 S N -0.051 115.458 115.700 -0.318 0.000 2.539 49 S HA 0.505 4.916 4.470 -0.289 -0.114 0.235 49 S C -1.212 173.287 174.600 -0.168 0.000 1.326 49 S CA -3.964 54.106 58.200 -0.218 0.000 1.183 49 S CB 0.380 63.545 63.200 -0.058 0.000 1.073 49 S HN 0.445 8.605 8.310 -0.250 0.000 0.480 50 P HA 0.046 4.420 4.420 -0.077 0.000 0.227 50 P C -1.023 176.320 177.300 0.070 0.000 1.161 50 P CA 0.122 63.189 63.100 -0.055 0.000 0.788 50 P CB 0.605 32.294 31.700 -0.018 0.000 0.822 51 D N 0.174 120.667 120.400 0.155 0.000 2.295 51 D HA 0.083 4.812 4.640 0.149 0.000 0.248 51 D C 0.886 177.250 176.300 0.105 0.000 1.154 51 D CA 0.541 54.646 54.000 0.175 0.000 0.857 51 D CB 0.883 41.854 40.800 0.285 0.000 1.117 51 D HN -0.399 8.027 8.370 0.172 0.047 0.468 52 G N 2.012 110.857 108.800 0.075 0.000 2.708 52 G HA2 -0.250 3.734 3.960 0.041 0.000 0.210 52 G HA3 -0.250 3.735 3.960 0.042 0.000 0.210 52 G C -0.194 174.736 174.900 0.050 0.000 1.141 52 G CA 1.321 46.451 45.100 0.050 0.000 0.788 52 G HN 0.589 8.925 8.290 0.077 0.000 0.531 53 A N -0.306 122.553 122.820 0.065 0.000 2.251 53 A HA 0.094 4.437 4.320 0.039 0.000 0.209 53 A C 0.220 177.836 177.584 0.054 0.000 1.187 53 A CA -0.617 51.452 52.037 0.052 0.000 0.823 53 A CB -0.409 18.621 19.000 0.050 0.000 0.846 53 A HN -0.423 7.682 8.150 0.087 0.098 0.486 54 G N -1.036 107.802 108.800 0.064 0.000 2.147 54 G HA2 -0.434 3.557 3.960 0.052 0.000 0.244 54 G HA3 -0.434 3.555 3.960 0.047 0.000 0.244 54 G C -1.616 173.334 174.900 0.085 0.000 1.005 54 G CA -0.070 45.066 45.100 0.060 0.000 0.713 54 G HN -0.230 8.017 8.290 0.068 0.084 0.515 55 R N 0.610 121.191 120.500 0.134 0.000 2.205 55 R HA 0.393 4.827 4.340 0.156 0.000 0.342 55 R C -1.651 174.836 176.300 0.313 0.000 1.058 55 R CA -3.878 52.349 56.100 0.212 0.000 0.904 55 R CB 0.651 31.085 30.300 0.224 0.000 1.089 55 R HN -0.782 7.540 8.270 0.140 0.032 0.471 56 P HA 0.589 5.193 4.420 -0.020 -0.196 0.278 56 P C -1.780 175.724 177.300 0.340 0.000 1.238 56 P CA -0.761 62.419 63.100 0.133 0.000 0.794 56 P CB 1.024 32.748 31.700 0.039 0.000 0.955 57 W N -4.141 117.218 121.300 0.098 0.000 3.146 57 W HA 0.462 5.308 4.660 0.088 -0.133 0.319 57 W C -2.818 173.744 176.519 0.072 0.000 1.258 57 W CA -1.369 56.022 57.345 0.076 0.000 1.189 57 W CB 1.803 31.280 29.460 0.027 0.000 1.412 57 W HN 0.923 8.809 8.180 -0.307 0.110 0.567 58 c N -4.197 114.562 118.600 0.265 0.000 3.259 58 c HA 0.487 5.045 4.570 -0.020 0.000 0.328 58 c C -2.089 171.897 174.090 -0.172 0.000 1.425 58 c CA -2.833 53.457 56.329 -0.065 0.000 1.465 58 c CB 3.104 45.508 42.510 -0.178 0.000 1.890 58 c HN 0.387 8.809 8.230 0.319 0.000 0.450 59 F N -1.130 118.594 119.950 -0.378 0.000 2.410 59 F HA 0.832 5.509 4.527 -0.021 -0.163 0.349 59 F C -0.374 175.295 175.800 -0.218 0.000 1.117 59 F CA -1.113 56.732 58.000 -0.257 0.000 1.104 59 F CB 1.405 40.136 39.000 -0.449 0.000 1.122 59 F HN 0.529 8.278 8.300 -0.920 0.000 0.483 60 Y N 0.532 120.847 120.300 0.025 0.000 2.361 60 Y HA 0.848 5.545 4.550 -0.085 -0.198 0.332 60 Y C -1.710 174.173 175.900 -0.029 0.000 1.101 60 Y CA -3.342 54.732 58.100 -0.044 0.000 1.137 60 Y CB 2.505 40.928 38.460 -0.062 0.000 1.207 60 Y HN 1.099 9.190 8.280 -0.142 0.104 0.463 61 R N 4.335 124.868 120.500 0.054 0.000 2.393 61 R HA 0.642 5.167 4.340 -0.076 -0.231 0.315 61 R C -1.173 175.173 176.300 0.077 0.000 0.952 61 R CA -1.839 54.262 56.100 0.001 0.000 0.842 61 R CB 2.898 33.181 30.300 -0.029 0.000 1.163 61 R HN -0.355 7.961 8.270 0.078 0.000 0.450 62 N N 4.552 123.301 118.700 0.083 0.000 2.563 62 N HA 0.200 4.986 4.740 0.076 0.000 0.288 62 N C 0.352 175.883 175.510 0.034 0.000 1.246 62 N CA -0.840 52.260 53.050 0.082 0.000 0.946 62 N CB 1.279 39.838 38.487 0.120 0.000 1.213 62 N HN 0.275 8.678 8.380 0.039 0.000 0.578 63 A N -2.754 120.080 122.820 0.024 0.000 2.276 63 A HA 0.135 4.462 4.320 0.011 0.000 0.212 63 A C 0.396 177.985 177.584 0.009 0.000 1.230 63 A CA 1.309 53.353 52.037 0.012 0.000 0.844 63 A CB -1.097 17.906 19.000 0.006 0.000 0.860 63 A HN 0.491 8.656 8.150 0.024 0.000 0.486 64 Q N -2.230 117.577 119.800 0.012 0.000 2.356 64 Q HA 0.046 4.389 4.340 0.004 0.000 0.205 64 Q C 0.565 176.566 176.000 0.002 0.000 0.901 64 Q CA -0.530 55.276 55.803 0.007 0.000 0.938 64 Q CB 0.606 29.350 28.738 0.009 0.000 1.081 64 Q HN -0.541 7.846 8.270 0.021 -0.104 0.517 65 G N -1.622 107.179 108.800 0.001 0.000 2.157 65 G HA2 -0.388 3.571 3.960 -0.003 0.000 0.239 65 G HA3 -0.388 3.570 3.960 -0.004 0.000 0.239 65 G C -0.463 174.427 174.900 -0.016 0.000 0.982 65 G CA 0.021 45.118 45.100 -0.005 0.000 0.650 65 G HN -0.232 7.891 8.290 0.006 0.170 0.527 66 K N -0.353 120.034 120.400 -0.021 0.000 2.098 66 K HA 0.358 4.805 4.320 -0.047 -0.155 0.258 66 K C -1.308 175.227 176.600 -0.109 0.000 0.973 66 K CA -1.349 54.907 56.287 -0.052 0.000 0.898 66 K CB 2.351 34.826 32.500 -0.042 0.000 1.057 66 K HN -0.694 7.697 8.250 -0.006 -0.145 0.447 67 V N 3.699 123.518 119.914 -0.158 0.000 2.419 67 V HA 0.770 4.970 4.120 -0.295 -0.258 0.287 67 V C -1.460 174.468 176.094 -0.277 0.000 1.017 67 V CA -1.316 60.841 62.300 -0.237 0.000 0.844 67 V CB 0.563 32.278 31.823 -0.181 0.000 1.011 67 V HN 0.274 8.391 8.190 -0.121 0.000 0.429 68 D N 6.756 126.811 120.400 -0.574 0.000 2.687 68 D HA 0.499 5.127 4.640 -0.020 0.000 0.264 68 D C -2.094 174.066 176.300 -0.233 0.000 1.091 68 D CA -1.212 52.548 54.000 -0.399 0.000 1.123 68 D CB 4.432 44.913 40.800 -0.531 0.000 1.407 68 D HN 0.110 7.868 8.370 -1.020 0.000 0.591 69 W N -3.109 118.129 121.300 -0.104 0.000 2.781 69 W HA 0.854 5.598 4.660 -0.108 -0.149 0.345 69 W C -1.250 175.276 176.519 0.011 0.000 1.085 69 W CA -2.318 54.943 57.345 -0.140 0.000 1.198 69 W CB 3.721 32.851 29.460 -0.550 0.000 1.423 69 W HN 0.107 8.156 8.180 -0.219 0.000 0.532 70 G N -1.533 107.383 108.800 0.194 0.000 2.733 70 G HA2 0.208 3.880 3.960 -0.480 0.000 0.297 70 G HA3 0.208 4.139 3.960 -0.048 0.000 0.297 70 G C -3.048 171.919 174.900 0.112 0.000 1.422 70 G CA -0.562 44.497 45.100 -0.070 0.000 0.942 70 G HN 0.551 9.054 8.290 0.354 0.000 0.510 71 Y N 0.334 120.739 120.300 0.176 0.000 2.511 71 Y HA -0.066 4.883 4.550 0.472 -0.116 0.332 71 Y C 0.896 176.893 175.900 0.161 0.000 1.177 71 Y CA 0.358 58.613 58.100 0.258 0.000 1.422 71 Y CB 0.586 39.142 38.460 0.161 0.000 1.271 71 Y HN 0.155 8.407 8.280 -0.046 0.000 0.550 72 c N 5.790 124.594 118.600 0.341 0.000 2.328 72 c HA 0.184 4.963 4.570 0.158 -0.114 0.446 72 c C -0.533 173.660 174.090 0.170 0.000 1.090 72 c CA -0.571 55.876 56.329 0.196 0.000 1.510 72 c CB -2.890 39.696 42.510 0.128 0.000 1.543 72 c HN 1.044 9.407 8.230 0.433 0.127 0.533 73 D N 1.664 122.156 120.400 0.153 0.000 2.474 73 D HA 0.163 4.869 4.640 0.111 0.000 0.213 73 D C -0.413 175.946 176.300 0.098 0.000 1.120 73 D CA 0.332 54.399 54.000 0.112 0.000 0.836 73 D CB 1.662 42.510 40.800 0.081 0.000 1.019 73 D HN -0.230 8.190 8.370 0.154 0.043 0.507 74 c N -3.543 115.116 118.600 0.098 0.000 4.326 74 c HA -0.212 4.463 4.570 0.040 -0.081 0.284 74 c C -0.842 173.274 174.090 0.044 0.000 1.419 74 c CA 0.708 57.087 56.329 0.084 0.000 1.920 74 c CB -2.277 40.338 42.510 0.175 0.000 1.306 74 c HN 0.306 8.608 8.230 0.099 -0.013 0.786 75 G N -1.787 107.032 108.800 0.031 0.000 4.571 75 G HA2 -0.037 3.921 3.960 -0.004 0.000 0.226 75 G HA3 -0.037 3.933 3.960 0.015 0.000 0.226 75 G C -1.475 173.428 174.900 0.004 0.000 1.529 75 G CA 0.210 45.316 45.100 0.011 0.000 1.161 75 G HN -0.250 8.011 8.290 0.042 0.054 0.572 76 Q N -0.766 119.038 119.800 0.007 0.000 2.248 76 Q HA 0.183 4.508 4.340 -0.026 0.000 0.324 76 Q C -1.189 174.806 176.000 -0.009 0.000 0.867 76 Q CA -0.467 55.326 55.803 -0.016 0.000 1.101 76 Q CB 0.274 28.993 28.738 -0.033 0.000 1.328 76 Q HN -0.572 7.900 8.270 0.021 -0.189 0.408 77 G N 0.000 108.799 108.800 -0.001 0.000 0.000 77 G HA2 0.000 nan 3.960 nan 0.000 0.000 77 G HA3 0.000 3.961 3.960 0.002 0.000 0.000 77 G CA 0.000 45.104 45.100 0.007 0.000 0.000 77 G HN 0.000 8.283 8.290 -0.013 0.000 0.000