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 1zfs_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSELETAMET LINVFHAHSG KEGDKYKLSK KELKDLLQTE LSSFLDVQKD DATA SEQUENCE ADAVDKIMKE LDENGDGEVD FQEFVVLVAA LTVACNNFFW ENS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N -0.831 114.872 115.700 0.005 0.000 2.575 2 S HA 0.277 4.751 4.470 0.006 0.000 0.237 2 S C 1.024 175.628 174.600 0.006 0.000 0.975 2 S CA -0.640 57.564 58.200 0.006 0.000 0.960 2 S CB 0.541 63.746 63.200 0.008 0.000 0.822 2 S HN 0.155 8.468 8.310 0.005 0.000 0.472 3 E N 1.693 121.895 120.200 0.004 0.000 2.051 3 E HA -0.314 4.039 4.350 0.005 0.000 0.192 3 E C 1.655 178.255 176.600 0.001 0.000 0.991 3 E CA 3.102 59.504 56.400 0.003 0.000 0.799 3 E CB -0.311 29.389 29.700 -0.000 0.000 0.748 3 E HN 0.443 8.721 8.360 0.003 0.084 0.449 4 L N -1.998 119.224 121.223 -0.000 0.000 2.072 4 L HA -0.245 4.092 4.340 -0.005 0.000 0.205 4 L C 1.428 178.300 176.870 0.004 0.000 1.079 4 L CA 2.285 57.123 54.840 -0.002 0.000 0.752 4 L CB -0.088 41.967 42.059 -0.006 0.000 0.906 4 L HN -0.260 7.969 8.230 -0.001 0.000 0.436 5 E N -1.709 118.495 120.200 0.006 0.000 2.106 5 E HA -0.383 3.974 4.350 0.012 0.000 0.192 5 E C 1.794 178.404 176.600 0.017 0.000 0.984 5 E CA 3.025 59.432 56.400 0.012 0.000 0.806 5 E CB -0.347 29.360 29.700 0.011 0.000 0.750 5 E HN 0.215 8.517 8.360 0.005 0.061 0.458 6 T N 0.884 115.447 114.554 0.015 0.000 2.929 6 T HA -0.226 4.138 4.350 0.023 0.000 0.271 6 T C 1.052 175.766 174.700 0.023 0.000 1.085 6 T CA 4.341 66.453 62.100 0.020 0.000 1.125 6 T CB -0.289 68.588 68.868 0.016 0.000 0.874 6 T HN 0.659 8.758 8.240 0.011 0.147 0.494 7 A N 0.667 123.498 122.820 0.018 0.000 1.929 7 A HA -0.114 4.217 4.320 0.019 0.000 0.216 7 A C 1.497 179.101 177.584 0.033 0.000 1.176 7 A CA 2.895 54.943 52.037 0.018 0.000 0.628 7 A CB -0.970 18.033 19.000 0.005 0.000 0.816 7 A HN -0.483 7.493 8.150 0.013 0.182 0.444 8 M N -1.354 118.267 119.600 0.034 0.000 2.236 8 M HA -0.282 4.230 4.480 0.054 0.000 0.266 8 M C 1.951 178.290 176.300 0.065 0.000 1.070 8 M CA 3.319 58.648 55.300 0.048 0.000 1.137 8 M CB 0.179 32.802 32.600 0.038 0.000 1.378 8 M HN -0.542 7.648 8.290 0.026 0.116 0.426 9 E N -1.283 118.950 120.200 0.056 0.000 2.107 9 E HA -0.349 4.045 4.350 0.073 0.000 0.191 9 E C 2.165 178.809 176.600 0.073 0.000 0.982 9 E CA 2.850 59.288 56.400 0.063 0.000 0.809 9 E CB -0.178 29.550 29.700 0.046 0.000 0.756 9 E HN -0.410 7.976 8.360 0.044 0.000 0.459 10 T N 1.097 115.689 114.554 0.064 0.000 2.732 10 T HA -0.219 4.171 4.350 0.066 0.000 0.261 10 T C 1.798 176.554 174.700 0.093 0.000 1.040 10 T CA 4.174 66.315 62.100 0.069 0.000 1.145 10 T CB 0.009 68.909 68.868 0.053 0.000 0.866 10 T HN -0.475 7.798 8.240 0.054 0.000 0.427 11 L N -1.459 119.825 121.223 0.102 0.000 2.187 11 L HA -0.213 4.213 4.340 0.144 0.000 0.213 11 L C 1.998 178.965 176.870 0.162 0.000 1.100 11 L CA 3.205 58.132 54.840 0.143 0.000 0.765 11 L CB -0.853 41.301 42.059 0.159 0.000 0.904 11 L HN -0.719 7.562 8.230 0.086 0.000 0.437 12 I N -0.801 119.851 120.570 0.136 0.000 2.439 12 I HA -0.549 3.628 4.170 0.012 0.000 0.251 12 I C 1.954 178.187 176.117 0.194 0.000 1.139 12 I CA 3.766 65.141 61.300 0.126 0.000 1.438 12 I CB -0.728 37.359 38.000 0.145 0.000 1.085 12 I HN -0.531 7.729 8.210 0.122 0.023 0.427 13 N N -0.043 118.751 118.700 0.156 0.000 2.135 13 N HA -0.186 4.660 4.740 0.177 0.000 0.186 13 N C 2.267 177.838 175.510 0.103 0.000 1.027 13 N CA 3.304 56.436 53.050 0.136 0.000 0.849 13 N CB 0.081 38.621 38.487 0.087 0.000 1.002 13 N HN -0.588 7.770 8.380 0.129 0.100 0.425 14 V N -2.502 117.477 119.914 0.109 0.000 2.515 14 V HA -0.395 3.788 4.120 0.105 0.000 0.250 14 V C 1.100 177.257 176.094 0.106 0.000 1.058 14 V CA 3.489 65.867 62.300 0.129 0.000 1.064 14 V CB -1.352 30.564 31.823 0.155 0.000 0.675 14 V HN -0.422 7.838 8.190 0.117 0.000 0.461 15 F N 2.150 122.029 119.950 -0.118 0.000 2.171 15 F HA -0.387 3.977 4.527 -0.270 0.000 0.300 15 F C 1.146 176.693 175.800 -0.421 0.000 1.090 15 F CA 3.706 61.492 58.000 -0.357 0.000 1.293 15 F CB 0.172 38.758 39.000 -0.690 0.000 1.013 15 F HN -0.571 7.736 8.300 0.172 0.096 0.486 16 H N -3.753 115.153 119.070 -0.274 0.000 2.539 16 H HA 0.026 4.215 4.556 -0.611 0.000 0.267 16 H C 0.533 175.699 175.328 -0.269 0.000 0.982 16 H CA 1.282 57.118 56.048 -0.353 0.000 1.146 16 H CB -0.129 29.551 29.762 -0.137 0.000 1.382 16 H HN -0.390 7.757 8.280 -0.041 0.108 0.577 17 A N -1.298 121.438 122.820 -0.139 0.000 1.935 17 A HA -0.132 4.071 4.320 -0.195 0.000 0.214 17 A C 0.893 178.221 177.584 -0.427 0.000 1.178 17 A CA 2.170 54.058 52.037 -0.248 0.000 0.640 17 A CB 0.015 18.862 19.000 -0.255 0.000 0.825 17 A HN -0.719 7.145 8.150 -0.104 0.223 0.447 18 H N -3.740 115.214 119.070 -0.194 0.000 2.557 18 H HA 0.187 4.660 4.556 -0.138 0.000 0.281 18 H C 2.724 177.890 175.328 -0.269 0.000 0.990 18 H CA 1.569 57.503 56.048 -0.190 0.000 1.278 18 H CB 1.508 31.172 29.762 -0.162 0.000 1.451 18 H HN -0.375 7.843 8.280 -0.104 0.000 0.516 19 S N 0.851 116.351 115.700 -0.332 0.000 2.382 19 S HA -0.202 4.221 4.470 -0.367 -0.174 0.228 19 S C 2.041 176.451 174.600 -0.316 0.000 1.027 19 S CA 2.739 60.655 58.200 -0.473 0.000 0.991 19 S CB -0.246 62.323 63.200 -1.052 0.000 0.823 19 S HN -0.384 7.675 8.310 -0.417 0.000 0.469 20 G N -2.127 106.521 108.800 -0.255 0.000 2.985 20 G HA2 0.024 3.899 3.960 -0.141 0.000 0.209 20 G HA3 0.024 3.913 3.960 -0.117 0.000 0.209 20 G C -0.023 174.803 174.900 -0.124 0.000 1.165 20 G CA 0.078 45.087 45.100 -0.151 0.000 0.776 20 G HN -0.301 7.821 8.290 -0.281 0.000 0.541 21 K N -0.338 119.980 120.400 -0.137 0.000 2.305 21 K HA -0.113 4.149 4.320 -0.096 0.000 0.199 21 K C 0.846 177.401 176.600 -0.076 0.000 1.047 21 K CA 1.972 58.197 56.287 -0.104 0.000 0.976 21 K CB 0.068 32.500 32.500 -0.114 0.000 0.765 21 K HN -0.605 7.333 8.250 -0.164 0.213 0.474 22 E N -2.939 117.209 120.200 -0.087 0.000 2.474 22 E HA 0.022 4.343 4.350 -0.049 0.000 0.194 22 E C 0.400 176.964 176.600 -0.060 0.000 1.041 22 E CA -0.015 56.344 56.400 -0.068 0.000 0.874 22 E CB 0.222 29.873 29.700 -0.082 0.000 0.914 22 E HN -0.081 8.176 8.360 -0.115 0.034 0.498 23 G N -0.316 108.445 108.800 -0.064 0.000 2.358 23 G HA2 -0.391 3.559 3.960 -0.016 0.000 0.224 23 G HA3 -0.391 3.566 3.960 -0.004 0.000 0.224 23 G C -0.329 174.551 174.900 -0.032 0.000 1.073 23 G CA 0.303 45.388 45.100 -0.025 0.000 0.635 23 G HN -0.661 7.413 8.290 -0.082 0.167 0.509 24 D N 3.182 123.508 120.400 -0.124 0.000 2.597 24 D HA -0.034 4.402 4.640 -0.340 0.000 0.228 24 D C -0.604 175.435 176.300 -0.436 0.000 1.120 24 D CA -0.672 53.102 54.000 -0.376 0.000 1.083 24 D CB -1.275 39.276 40.800 -0.415 0.000 1.116 24 D HN -0.017 8.185 8.370 -0.116 0.098 0.487 25 K N 0.972 121.251 120.400 -0.202 0.000 2.432 25 K HA -0.119 4.092 4.320 -0.182 0.000 0.196 25 K C 0.569 177.139 176.600 -0.049 0.000 1.038 25 K CA 0.987 57.206 56.287 -0.114 0.000 0.986 25 K CB 0.246 32.745 32.500 -0.003 0.000 0.782 25 K HN 0.330 8.506 8.250 -0.033 0.054 0.485 26 Y N -5.213 115.101 120.300 0.022 0.000 2.510 26 Y HA 0.018 4.612 4.550 0.075 0.000 0.273 26 Y C -0.290 175.657 175.900 0.078 0.000 1.119 26 Y CA -0.555 57.579 58.100 0.055 0.000 1.286 26 Y CB 0.314 38.798 38.460 0.039 0.000 1.061 26 Y HN -0.823 7.228 8.280 -0.425 -0.026 0.542 27 K N -0.575 119.500 120.400 -0.542 0.000 2.502 27 K HA 0.171 4.497 4.320 0.010 0.000 0.257 27 K C -1.639 174.831 176.600 -0.217 0.000 0.938 27 K CA -1.319 54.830 56.287 -0.230 0.000 0.819 27 K CB 3.298 35.671 32.500 -0.212 0.000 1.333 27 K HN -0.647 7.165 8.250 -1.000 -0.162 0.434 28 L N 3.060 124.266 121.223 -0.030 0.000 2.468 28 L HA 0.360 4.734 4.340 -0.144 -0.120 0.254 28 L C -0.702 176.136 176.870 -0.054 0.000 1.171 28 L CA -0.858 53.960 54.840 -0.037 0.000 0.809 28 L CB 2.371 44.513 42.059 0.138 0.000 1.155 28 L HN -0.001 8.273 8.230 0.074 0.000 0.473 29 S N -0.870 114.792 115.700 -0.063 0.000 2.661 29 S HA 0.303 4.761 4.470 -0.020 0.000 0.285 29 S C 0.207 174.796 174.600 -0.018 0.000 1.138 29 S CA -1.590 56.586 58.200 -0.040 0.000 0.855 29 S CB 1.794 64.957 63.200 -0.062 0.000 1.136 29 S HN 0.232 8.572 8.310 -0.085 -0.081 0.484 30 K N 2.926 123.326 120.400 0.000 0.000 2.057 30 K HA -0.311 4.030 4.320 0.035 0.000 0.207 30 K C 1.590 178.190 176.600 -0.000 0.000 1.049 30 K CA 2.977 59.273 56.287 0.015 0.000 0.931 30 K CB -0.181 32.330 32.500 0.019 0.000 0.714 30 K HN 0.295 8.545 8.250 0.001 0.000 0.440 31 K N -0.911 119.479 120.400 -0.015 0.000 2.167 31 K HA -0.231 4.081 4.320 -0.013 0.000 0.203 31 K C 1.808 178.381 176.600 -0.045 0.000 1.052 31 K CA 2.587 58.861 56.287 -0.022 0.000 0.956 31 K CB -0.519 31.968 32.500 -0.021 0.000 0.735 31 K HN -0.535 7.705 8.250 -0.017 0.000 0.451 32 E N -0.922 119.239 120.200 -0.064 0.000 2.051 32 E HA -0.318 3.983 4.350 -0.083 0.000 0.192 32 E C 2.159 178.679 176.600 -0.132 0.000 0.991 32 E CA 3.266 59.606 56.400 -0.100 0.000 0.799 32 E CB -0.382 29.237 29.700 -0.135 0.000 0.748 32 E HN -0.062 8.262 8.360 -0.059 0.000 0.449 33 L N -4.678 116.467 121.223 -0.130 0.000 2.141 33 L HA -0.194 3.962 4.340 -0.308 0.000 0.209 33 L C 1.737 178.573 176.870 -0.056 0.000 1.094 33 L CA 3.418 58.148 54.840 -0.184 0.000 0.763 33 L CB -1.052 40.901 42.059 -0.177 0.000 0.908 33 L HN -0.680 7.493 8.230 -0.095 0.000 0.437 34 K N -0.432 119.953 120.400 -0.024 0.000 2.103 34 K HA -0.440 3.903 4.320 0.040 0.000 0.207 34 K C 1.816 178.389 176.600 -0.045 0.000 1.048 34 K CA 2.654 58.940 56.287 -0.002 0.000 0.930 34 K CB -0.729 31.769 32.500 -0.003 0.000 0.716 34 K HN -0.747 7.379 8.250 -0.029 0.107 0.444 35 D N -0.935 119.400 120.400 -0.108 0.000 2.144 35 D HA -0.186 4.372 4.640 -0.137 0.000 0.200 35 D C 2.398 178.529 176.300 -0.281 0.000 0.978 35 D CA 3.269 57.149 54.000 -0.200 0.000 0.833 35 D CB 0.016 40.653 40.800 -0.271 0.000 0.961 35 D HN -0.677 7.530 8.370 -0.105 0.099 0.470 36 L N -1.400 119.667 121.223 -0.260 0.000 2.056 36 L HA -0.300 3.868 4.340 -0.286 0.000 0.207 36 L C 2.376 179.229 176.870 -0.029 0.000 1.078 36 L CA 2.897 57.626 54.840 -0.185 0.000 0.749 36 L CB -0.077 41.911 42.059 -0.119 0.000 0.901 36 L HN -0.758 7.253 8.230 -0.224 0.084 0.433 37 L N -3.248 117.998 121.223 0.039 0.000 2.095 37 L HA -0.328 4.088 4.340 0.127 0.000 0.204 37 L C 2.280 179.185 176.870 0.060 0.000 1.080 37 L CA 2.630 57.531 54.840 0.101 0.000 0.759 37 L CB -0.123 42.029 42.059 0.155 0.000 0.914 37 L HN -0.532 7.715 8.230 0.027 0.000 0.439 38 Q N -3.071 116.743 119.800 0.023 0.000 2.369 38 Q HA -0.201 4.159 4.340 0.034 0.000 0.206 38 Q C 1.724 177.728 176.000 0.007 0.000 0.963 38 Q CA 2.204 58.017 55.803 0.016 0.000 0.894 38 Q CB -0.474 28.264 28.738 -0.000 0.000 0.965 38 Q HN -0.406 7.868 8.270 0.007 0.000 0.475 39 T N -1.561 112.981 114.554 -0.021 0.000 2.735 39 T HA -0.144 4.202 4.350 -0.007 0.000 0.256 39 T C 1.210 175.928 174.700 0.030 0.000 1.042 39 T CA 2.177 64.267 62.100 -0.016 0.000 1.147 39 T CB 0.372 69.192 68.868 -0.080 0.000 0.865 39 T HN -0.479 7.594 8.240 -0.045 0.140 0.421 40 E N -1.553 118.674 120.200 0.045 0.000 2.399 40 E HA 0.093 4.488 4.350 0.076 0.000 0.205 40 E C 0.458 177.130 176.600 0.120 0.000 0.906 40 E CA 0.726 57.172 56.400 0.076 0.000 0.998 40 E CB 1.601 31.341 29.700 0.066 0.000 1.002 40 E HN -0.593 7.786 8.360 0.032 0.000 0.501 41 L N -0.650 120.648 121.223 0.124 0.000 2.928 41 L HA 0.245 4.766 4.340 0.302 0.000 0.246 41 L C 0.431 177.418 176.870 0.194 0.000 1.239 41 L CA -1.063 53.896 54.840 0.198 0.000 1.035 41 L CB 0.097 42.239 42.059 0.139 0.000 1.360 41 L HN -0.378 7.909 8.230 0.095 0.000 0.529 42 S N 0.672 116.452 115.700 0.133 0.000 2.348 42 S HA -0.376 4.138 4.470 0.073 0.000 0.221 42 S C 1.655 176.293 174.600 0.063 0.000 1.033 42 S CA 3.369 61.617 58.200 0.081 0.000 1.010 42 S CB -0.203 63.026 63.200 0.047 0.000 0.891 42 S HN 0.108 8.413 8.310 0.119 0.076 0.442 43 S N -0.345 115.378 115.700 0.037 0.000 2.368 43 S HA -0.221 4.193 4.470 -0.092 0.000 0.225 43 S C 1.389 175.888 174.600 -0.168 0.000 1.030 43 S CA 2.845 60.977 58.200 -0.114 0.000 0.999 43 S CB -0.192 62.858 63.200 -0.250 0.000 0.844 43 S HN 0.473 8.827 8.310 0.073 0.000 0.459 44 F N -1.180 118.780 119.950 0.017 0.000 2.059 44 F HA -0.168 4.381 4.527 0.036 0.000 0.289 44 F C 0.763 176.576 175.800 0.022 0.000 1.128 44 F CA 2.628 60.644 58.000 0.026 0.000 1.181 44 F CB 0.264 39.280 39.000 0.027 0.000 1.012 44 F HN -0.403 8.097 8.300 0.334 0.000 0.473 45 L N -0.358 121.015 121.223 0.250 0.000 2.385 45 L HA -0.074 4.326 4.340 0.100 0.000 0.285 45 L C -1.312 175.607 176.870 0.082 0.000 1.125 45 L CA -0.902 54.013 54.840 0.124 0.000 0.890 45 L CB -0.858 41.261 42.059 0.099 0.000 1.251 45 L HN -0.690 7.728 8.230 0.313 0.000 0.445 46 D N 2.976 123.405 120.400 0.049 0.000 2.488 46 D HA -0.083 4.706 4.640 0.026 -0.134 0.238 46 D C -0.583 175.735 176.300 0.030 0.000 1.138 46 D CA 1.863 55.879 54.000 0.027 0.000 0.873 46 D CB 0.399 41.203 40.800 0.007 0.000 1.183 46 D HN -0.430 7.966 8.370 0.043 0.000 0.458 47 V N 0.526 120.458 119.914 0.029 0.000 3.887 47 V HA 0.090 4.227 4.120 0.028 0.000 0.171 47 V C -0.637 175.471 176.094 0.023 0.000 1.450 47 V CA 0.744 63.063 62.300 0.032 0.000 1.106 47 V CB 1.741 33.594 31.823 0.050 0.000 1.124 47 V HN 0.089 8.294 8.190 0.025 0.000 0.576 48 Q N 0.662 120.475 119.800 0.021 0.000 2.084 48 Q HA -0.318 4.030 4.340 0.013 0.000 0.202 48 Q C 1.483 177.489 176.000 0.009 0.000 0.978 48 Q CA 2.778 58.589 55.803 0.013 0.000 0.844 48 Q CB -0.503 28.242 28.738 0.011 0.000 0.898 48 Q HN 0.389 8.675 8.270 0.026 0.000 0.426 49 K N -2.409 117.996 120.400 0.007 0.000 2.103 49 K HA -0.130 4.191 4.320 0.003 0.000 0.204 49 K C -0.108 176.494 176.600 0.004 0.000 1.052 49 K CA 1.287 57.576 56.287 0.003 0.000 0.945 49 K CB -0.344 32.156 32.500 -0.000 0.000 0.722 49 K HN -0.015 8.240 8.250 0.009 0.000 0.443 50 D N 0.456 120.859 120.400 0.005 0.000 2.518 50 D HA 0.141 4.783 4.640 0.003 0.000 0.230 50 D C -0.608 175.698 176.300 0.009 0.000 1.138 50 D CA -0.894 53.109 54.000 0.005 0.000 0.964 50 D CB -1.390 39.411 40.800 0.003 0.000 1.011 50 D HN -0.121 8.254 8.370 0.007 0.000 0.517 51 A N 2.269 125.094 122.820 0.009 0.000 2.070 51 A HA -0.338 3.991 4.320 0.014 0.000 0.220 51 A C 0.417 178.008 177.584 0.012 0.000 1.159 51 A CA 2.832 54.876 52.037 0.011 0.000 0.656 51 A CB 0.152 19.157 19.000 0.009 0.000 0.800 51 A HN -0.266 7.888 8.150 0.007 0.000 0.453 52 D N -2.161 118.244 120.400 0.009 0.000 2.219 52 D HA -0.211 4.434 4.640 0.009 0.000 0.205 52 D C 1.118 177.423 176.300 0.010 0.000 0.970 52 D CA 1.972 55.977 54.000 0.008 0.000 0.851 52 D CB -0.369 40.433 40.800 0.005 0.000 0.943 52 D HN -0.075 8.264 8.370 0.007 0.035 0.488 53 A N -0.735 122.091 122.820 0.010 0.000 1.972 53 A HA -0.156 4.168 4.320 0.005 0.000 0.219 53 A C 2.031 179.626 177.584 0.019 0.000 1.169 53 A CA 2.955 54.998 52.037 0.010 0.000 0.635 53 A CB -0.639 18.367 19.000 0.009 0.000 0.810 53 A HN -0.027 7.974 8.150 0.009 0.154 0.446 54 V N -2.621 117.309 119.914 0.027 0.000 2.719 54 V HA -0.339 3.812 4.120 0.052 0.000 0.252 54 V C 0.606 176.722 176.094 0.038 0.000 1.065 54 V CA 3.078 65.402 62.300 0.041 0.000 1.086 54 V CB -0.293 31.556 31.823 0.044 0.000 0.700 54 V HN -0.752 7.334 8.190 0.023 0.118 0.467 55 D N -0.651 119.765 120.400 0.026 0.000 2.117 55 D HA -0.247 4.409 4.640 0.028 0.000 0.198 55 D C 2.182 178.495 176.300 0.022 0.000 0.982 55 D CA 3.239 57.253 54.000 0.024 0.000 0.828 55 D CB -0.243 40.567 40.800 0.017 0.000 0.967 55 D HN -0.638 7.628 8.370 0.022 0.117 0.464 56 K N -1.007 119.402 120.400 0.016 0.000 2.057 56 K HA -0.267 4.058 4.320 0.008 0.000 0.206 56 K C 2.619 179.225 176.600 0.010 0.000 1.050 56 K CA 3.074 59.367 56.287 0.009 0.000 0.935 56 K CB 0.020 32.522 32.500 0.003 0.000 0.715 56 K HN -0.615 7.644 8.250 0.015 0.000 0.439 57 I N -0.600 119.979 120.570 0.015 0.000 2.315 57 I HA -0.371 3.793 4.170 -0.010 0.000 0.248 57 I C 1.403 177.539 176.117 0.031 0.000 1.117 57 I CA 3.439 64.746 61.300 0.011 0.000 1.404 57 I CB 0.342 38.355 38.000 0.021 0.000 1.071 57 I HN -0.516 7.705 8.210 0.019 0.000 0.419 58 M N -2.531 117.100 119.600 0.053 0.000 2.349 58 M HA -0.270 4.266 4.480 0.093 0.000 0.266 58 M C 1.534 177.860 176.300 0.043 0.000 1.076 58 M CA 3.695 59.036 55.300 0.068 0.000 1.126 58 M CB -0.505 32.138 32.600 0.071 0.000 1.392 58 M HN -0.432 7.888 8.290 0.050 0.000 0.440 59 K N 1.449 121.866 120.400 0.029 0.000 2.063 59 K HA -0.424 3.909 4.320 0.023 0.000 0.208 59 K C 1.808 178.417 176.600 0.015 0.000 1.048 59 K CA 3.863 60.162 56.287 0.020 0.000 0.928 59 K CB -0.299 32.209 32.500 0.013 0.000 0.713 59 K HN -0.304 7.840 8.250 0.027 0.122 0.442 60 E N -2.481 117.724 120.200 0.008 0.000 2.110 60 E HA -0.300 4.048 4.350 -0.002 0.000 0.193 60 E C 3.126 179.728 176.600 0.004 0.000 0.988 60 E CA 2.586 58.985 56.400 -0.002 0.000 0.804 60 E CB -0.122 29.567 29.700 -0.018 0.000 0.745 60 E HN -0.779 7.585 8.360 0.006 0.000 0.458 61 L N -0.978 120.255 121.223 0.017 0.000 2.007 61 L HA -0.196 4.180 4.340 0.018 -0.025 0.205 61 L C 2.056 178.949 176.870 0.038 0.000 1.073 61 L CA 2.609 57.469 54.840 0.033 0.000 0.744 61 L CB 0.176 42.280 42.059 0.074 0.000 0.898 61 L HN -0.869 7.287 8.230 0.021 0.086 0.435 62 D N -1.348 119.078 120.400 0.043 0.000 2.856 62 D HA 0.049 4.778 4.640 0.043 -0.063 0.242 62 D C 0.597 176.914 176.300 0.028 0.000 1.226 62 D CA 0.140 54.164 54.000 0.040 0.000 0.855 62 D CB -2.364 38.462 40.800 0.042 0.000 1.065 62 D HN 0.612 8.877 8.370 0.047 0.132 0.462 63 E N 0.683 120.897 120.200 0.022 0.000 2.273 63 E HA -0.342 4.096 4.350 0.014 -0.080 0.198 63 E C 0.714 177.324 176.600 0.017 0.000 1.002 63 E CA 2.435 58.844 56.400 0.016 0.000 0.828 63 E CB -0.192 29.514 29.700 0.010 0.000 0.747 63 E HN -0.245 8.011 8.360 0.022 0.117 0.491 64 N N -4.304 114.409 118.700 0.022 0.000 2.515 64 N HA -0.068 4.684 4.740 0.019 0.000 0.185 64 N C 0.185 175.709 175.510 0.024 0.000 1.109 64 N CA 0.308 53.371 53.050 0.023 0.000 0.903 64 N CB 0.310 38.814 38.487 0.028 0.000 0.969 64 N HN -0.219 8.125 8.380 0.025 0.052 0.450 65 G N 0.123 108.938 108.800 0.025 0.000 2.221 65 G HA2 -0.291 3.699 3.960 0.024 0.000 0.265 65 G HA3 -0.291 3.682 3.960 0.021 0.000 0.265 65 G C -0.279 174.637 174.900 0.028 0.000 1.041 65 G CA 1.322 46.437 45.100 0.024 0.000 0.807 65 G HN 0.410 8.484 8.290 0.025 0.231 0.502 66 D N -1.874 118.546 120.400 0.033 0.000 2.339 66 D HA -0.038 4.624 4.640 0.036 0.000 0.217 66 D C 1.221 177.543 176.300 0.038 0.000 1.050 66 D CA -1.515 52.508 54.000 0.038 0.000 0.856 66 D CB -0.735 40.093 40.800 0.046 0.000 0.922 66 D HN -0.211 8.167 8.370 0.035 0.013 0.518 67 G N -1.392 107.428 108.800 0.035 0.000 2.219 67 G HA2 -0.401 3.625 3.960 0.032 0.000 0.271 67 G HA3 -0.401 3.575 3.960 0.027 0.000 0.271 67 G C -1.443 173.476 174.900 0.033 0.000 0.991 67 G CA 1.021 46.140 45.100 0.032 0.000 0.685 67 G HN 0.610 8.857 8.290 0.034 0.063 0.531 68 E N -1.869 118.355 120.200 0.040 0.000 2.312 68 E HA 0.307 4.673 4.350 0.027 0.000 0.267 68 E C -2.154 174.482 176.600 0.061 0.000 0.894 68 E CA -1.496 54.928 56.400 0.040 0.000 0.773 68 E CB 4.363 34.087 29.700 0.041 0.000 1.241 68 E HN -0.769 7.740 8.360 0.044 -0.122 0.432 69 V N 0.158 120.116 119.914 0.074 0.000 2.864 69 V HA 0.191 4.371 4.120 0.099 0.000 0.314 69 V C -0.579 175.598 176.094 0.137 0.000 1.073 69 V CA -2.035 60.331 62.300 0.110 0.000 0.956 69 V CB 3.119 35.029 31.823 0.145 0.000 1.023 69 V HN -0.209 7.907 8.190 0.057 0.109 0.435 70 D N 4.218 124.702 120.400 0.139 0.000 2.336 70 D HA 0.043 4.787 4.640 0.174 0.000 0.228 70 D C 0.552 176.995 176.300 0.239 0.000 1.120 70 D CA 0.209 54.307 54.000 0.163 0.000 0.839 70 D CB 0.535 41.401 40.800 0.111 0.000 0.932 70 D HN 0.485 8.924 8.370 0.115 0.000 0.509 71 F N -1.193 118.797 119.950 0.067 0.000 2.604 71 F HA -0.566 3.979 4.527 0.030 0.000 0.625 71 F C -0.270 175.520 175.800 -0.016 0.000 0.493 71 F CA 2.881 60.872 58.000 -0.015 0.000 0.728 71 F CB -1.110 37.751 39.000 -0.232 0.000 1.616 71 F HN -0.300 8.052 8.300 0.266 0.108 0.257 72 Q N -1.167 118.504 119.800 -0.215 0.000 2.119 72 Q HA -0.368 3.634 4.340 -0.564 0.000 0.201 72 Q C 1.189 177.064 176.000 -0.208 0.000 0.972 72 Q CA 3.662 59.280 55.803 -0.309 0.000 0.847 72 Q CB -0.272 28.398 28.738 -0.113 0.000 0.903 72 Q HN 0.439 8.599 8.270 0.026 0.125 0.433 73 E N -1.481 118.671 120.200 -0.079 0.000 2.077 73 E HA -0.273 4.038 4.350 -0.064 0.000 0.193 73 E C 1.906 178.475 176.600 -0.053 0.000 0.989 73 E CA 2.690 59.063 56.400 -0.044 0.000 0.800 73 E CB -0.608 29.103 29.700 0.018 0.000 0.746 73 E HN 0.470 8.813 8.360 -0.028 0.000 0.452 74 F N 0.638 120.482 119.950 -0.176 0.000 2.102 74 F HA -0.336 4.141 4.527 -0.083 0.000 0.298 74 F C 1.311 176.979 175.800 -0.220 0.000 1.105 74 F CA 3.269 61.177 58.000 -0.152 0.000 1.239 74 F CB 0.108 39.056 39.000 -0.087 0.000 0.991 74 F HN -0.405 7.866 8.300 0.105 0.092 0.474 75 V N -0.934 118.852 119.914 -0.214 0.000 2.392 75 V HA -0.450 3.554 4.120 -0.194 0.000 0.249 75 V C 1.988 177.921 176.094 -0.269 0.000 1.059 75 V CA 3.793 65.929 62.300 -0.274 0.000 1.051 75 V CB -0.572 31.016 31.823 -0.392 0.000 0.658 75 V HN -0.519 7.486 8.190 -0.307 0.000 0.455 76 V N -0.516 119.258 119.914 -0.233 0.000 2.358 76 V HA -0.376 3.651 4.120 -0.155 0.000 0.246 76 V C 2.104 178.083 176.094 -0.191 0.000 1.047 76 V CA 4.286 66.480 62.300 -0.177 0.000 1.035 76 V CB -0.427 31.316 31.823 -0.134 0.000 0.658 76 V HN -0.790 7.262 8.190 -0.230 0.000 0.452 77 L N -0.125 120.956 121.223 -0.237 0.000 1.988 77 L HA -0.204 4.041 4.340 -0.159 0.000 0.207 77 L C 1.694 178.403 176.870 -0.268 0.000 1.071 77 L CA 3.612 58.316 54.840 -0.227 0.000 0.744 77 L CB -0.541 41.379 42.059 -0.230 0.000 0.893 77 L HN -0.814 7.264 8.230 -0.253 0.000 0.433 78 V N -4.525 115.129 119.914 -0.433 0.000 2.809 78 V HA -0.321 3.641 4.120 -0.264 0.000 0.256 78 V C 1.458 177.415 176.094 -0.229 0.000 1.080 78 V CA 3.060 65.138 62.300 -0.369 0.000 1.102 78 V CB -1.519 29.956 31.823 -0.580 0.000 0.705 78 V HN -0.514 7.297 8.190 -0.631 0.000 0.475 79 A N 0.303 122.991 122.820 -0.218 0.000 1.877 79 A HA -0.322 3.927 4.320 -0.118 0.000 0.216 79 A C 1.532 179.055 177.584 -0.102 0.000 1.186 79 A CA 3.175 55.130 52.037 -0.138 0.000 0.620 79 A CB -1.147 17.775 19.000 -0.129 0.000 0.822 79 A HN -0.346 7.603 8.150 -0.269 0.040 0.443 80 A N -2.095 120.664 122.820 -0.102 0.000 1.930 80 A HA -0.223 4.064 4.320 -0.056 0.000 0.217 80 A C 2.214 179.767 177.584 -0.052 0.000 1.175 80 A CA 2.698 54.694 52.037 -0.069 0.000 0.627 80 A CB -0.663 18.297 19.000 -0.067 0.000 0.815 80 A HN -0.690 7.385 8.150 -0.125 0.000 0.443 81 L N -2.733 118.449 121.223 -0.067 0.000 2.027 81 L HA -0.360 3.963 4.340 -0.030 0.000 0.206 81 L C 2.346 179.209 176.870 -0.010 0.000 1.074 81 L CA 2.935 57.750 54.840 -0.042 0.000 0.745 81 L CB -0.247 41.776 42.059 -0.060 0.000 0.898 81 L HN -0.525 7.647 8.230 -0.098 0.000 0.433 82 T N -0.196 114.345 114.554 -0.021 0.000 2.777 82 T HA -0.296 4.093 4.350 0.065 0.000 0.266 82 T C 2.161 176.876 174.700 0.025 0.000 1.040 82 T CA 3.872 65.980 62.100 0.014 0.000 1.141 82 T CB -0.268 68.580 68.868 -0.034 0.000 0.868 82 T HN -0.610 7.597 8.240 -0.055 0.000 0.444 83 V N 0.832 120.742 119.914 -0.006 0.000 2.343 83 V HA -0.436 3.683 4.120 -0.002 0.000 0.247 83 V C 1.590 177.712 176.094 0.046 0.000 1.051 83 V CA 4.183 66.485 62.300 0.003 0.000 1.036 83 V CB -0.680 31.129 31.823 -0.023 0.000 0.654 83 V HN -0.568 7.604 8.190 -0.030 0.000 0.451 84 A N -0.431 122.417 122.820 0.046 0.000 1.933 84 A HA -0.237 4.129 4.320 0.076 0.000 0.218 84 A C 1.914 179.588 177.584 0.150 0.000 1.175 84 A CA 2.878 54.962 52.037 0.079 0.000 0.628 84 A CB -0.890 18.140 19.000 0.051 0.000 0.814 84 A HN -0.431 7.725 8.150 0.021 0.006 0.444 85 C N -2.069 117.322 119.300 0.152 0.000 2.429 85 C HA -0.500 4.069 4.460 0.182 0.000 0.277 85 C C 1.540 176.781 174.990 0.417 0.000 1.262 85 C CA 4.386 63.550 59.018 0.243 0.000 1.733 85 C CB 0.005 27.892 27.740 0.246 0.000 2.010 85 C HN -0.466 7.732 8.230 0.108 0.097 0.483 86 N N -0.439 118.457 118.700 0.327 0.000 2.120 86 N HA -0.352 4.662 4.740 0.458 0.000 0.188 86 N C 1.856 177.591 175.510 0.374 0.000 1.024 86 N CA 3.060 56.321 53.050 0.351 0.000 0.852 86 N CB -0.222 38.373 38.487 0.179 0.000 1.003 86 N HN -0.467 8.046 8.380 0.223 0.000 0.424 87 N N -0.001 118.862 118.700 0.272 0.000 2.396 87 N HA -0.238 4.665 4.740 0.272 0.000 0.180 87 N C 1.844 177.539 175.510 0.308 0.000 1.028 87 N CA 2.986 56.190 53.050 0.257 0.000 0.893 87 N CB 0.050 38.620 38.487 0.138 0.000 0.967 87 N HN -0.711 7.790 8.380 0.214 0.007 0.440 88 F N 2.844 122.875 119.950 0.135 0.000 2.102 88 F HA -0.341 4.176 4.527 -0.016 0.000 0.298 88 F C 1.202 176.948 175.800 -0.091 0.000 1.105 88 F CA 3.748 61.728 58.000 -0.034 0.000 1.239 88 F CB 0.225 39.117 39.000 -0.181 0.000 0.991 88 F HN -0.486 7.915 8.300 0.420 0.151 0.474 89 F N -3.162 116.970 119.950 0.303 0.000 2.206 89 F HA -0.394 4.183 4.527 0.082 0.000 0.298 89 F C 1.616 177.468 175.800 0.087 0.000 1.090 89 F CA 3.758 61.857 58.000 0.165 0.000 1.323 89 F CB -0.234 38.900 39.000 0.223 0.000 1.028 89 F HN -0.830 7.853 8.300 0.638 0.000 0.492 90 W N -0.596 120.808 121.300 0.174 0.000 2.436 90 W HA -0.364 4.349 4.660 0.088 0.000 0.284 90 W C 2.140 178.652 176.519 -0.013 0.000 1.225 90 W CA 3.425 60.817 57.345 0.078 0.000 1.271 90 W CB 0.468 29.975 29.460 0.080 0.000 1.114 90 W HN -0.625 7.808 8.180 0.550 0.077 0.559 91 E N 1.358 121.682 120.200 0.206 0.000 2.077 91 E HA -0.399 4.085 4.350 0.223 0.000 0.193 91 E C 1.348 177.827 176.600 -0.202 0.000 0.989 91 E CA 2.915 59.339 56.400 0.039 0.000 0.800 91 E CB -0.157 29.515 29.700 -0.046 0.000 0.746 91 E HN 0.397 8.788 8.360 0.229 0.107 0.452 92 N N -3.735 114.800 118.700 -0.276 0.000 2.398 92 N HA -0.027 4.570 4.740 -0.239 0.000 0.188 92 N C -0.373 174.989 175.510 -0.247 0.000 1.122 92 N CA -0.520 52.370 53.050 -0.267 0.000 0.866 92 N CB -0.037 38.269 38.487 -0.301 0.000 0.970 92 N HN -0.575 7.628 8.380 -0.296 0.000 0.462 93 S N 0.000 115.506 115.700 -0.323 0.000 2.498 93 S HA 0.000 4.133 4.470 -0.562 0.000 0.327 93 S CA 0.000 57.986 58.200 -0.358 0.000 1.107 93 S CB 0.000 63.013 63.200 -0.312 0.000 0.593 93 S HN 0.000 7.893 8.310 -0.348 0.208 0.517