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 1vfi_1_A DATA FIRST_RESID 1 DATA SEQUENCE ISEFAPVDcK GQcTTPcEPL TAcKEKcAES cETSADKKTc RRNcKKADcE DATA SEQUENCE PQDKVcDAcR MKcHKAcRAA NcASEcPKHE HKSDTcRAcM KTNcK 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 I HA 0.000 4.199 4.170 0.048 0.000 0.288 1 I C 0.000 176.150 176.117 0.055 0.000 1.063 1 I CA 0.000 61.325 61.300 0.042 0.000 1.566 1 I CB 0.000 38.019 38.000 0.031 0.000 1.214 2 S N 5.053 120.806 115.700 0.089 0.000 2.677 2 S HA 0.323 4.835 4.470 0.069 0.000 0.304 2 S C -1.146 173.515 174.600 0.102 0.000 1.108 2 S CA -0.826 57.443 58.200 0.115 0.000 0.944 2 S CB 2.998 66.322 63.200 0.207 0.000 1.127 2 S HN -0.046 8.326 8.310 0.104 0.000 0.511 3 E N 1.482 121.681 120.200 -0.002 0.000 1.791 3 E HA 0.185 4.494 4.350 -0.068 0.000 0.263 3 E C -1.491 174.893 176.600 -0.360 0.000 1.213 3 E CA 0.412 56.720 56.400 -0.153 0.000 0.991 3 E CB -0.273 29.288 29.700 -0.231 0.000 1.068 3 E HN 0.191 8.540 8.360 -0.019 0.000 0.417 4 F N 1.549 121.501 119.950 0.003 0.000 2.858 4 F HA -0.009 4.521 4.527 0.003 0.000 0.319 4 F C -1.925 173.877 175.800 0.003 0.000 1.166 4 F CA -0.145 57.857 58.000 0.003 0.000 0.899 4 F CB 1.627 40.629 39.000 0.002 0.000 1.332 4 F HN -0.451 7.911 8.300 0.104 0.000 0.461 5 A N 1.499 124.487 122.820 0.279 0.000 3.938 5 A HA -0.086 4.306 4.320 0.120 0.000 0.617 5 A C -2.925 174.714 177.584 0.091 0.000 0.745 5 A CA -0.767 51.352 52.037 0.138 0.000 0.311 5 A CB -1.275 17.785 19.000 0.101 0.000 3.551 5 A HN 0.236 8.620 8.150 0.390 0.000 0.519 6 P HA 0.085 4.530 4.420 0.043 0.000 0.274 6 P C -1.355 175.965 177.300 0.033 0.000 1.231 6 P CA -0.897 62.229 63.100 0.043 0.000 0.790 6 P CB 0.733 32.454 31.700 0.035 0.000 0.951 7 V N 1.146 121.075 119.914 0.025 0.000 2.834 7 V HA 0.198 4.329 4.120 0.018 0.000 0.313 7 V C -0.510 175.590 176.094 0.010 0.000 1.060 7 V CA -0.989 61.322 62.300 0.017 0.000 0.989 7 V CB 2.547 34.378 31.823 0.015 0.000 1.041 7 V HN -0.025 8.181 8.190 0.026 0.000 0.459 8 D N 2.844 123.246 120.400 0.003 0.000 2.569 8 D HA 0.243 4.877 4.640 -0.010 0.000 0.266 8 D C -1.217 175.071 176.300 -0.019 0.000 1.164 8 D CA -1.184 52.810 54.000 -0.009 0.000 1.071 8 D CB 2.264 43.059 40.800 -0.008 0.000 1.183 8 D HN 0.064 8.437 8.370 0.004 0.000 0.613 9 c N -2.324 116.255 118.600 -0.035 0.000 3.432 9 c HA 0.186 4.737 4.570 -0.032 0.000 0.501 9 c C 0.044 174.106 174.090 -0.046 0.000 1.239 9 c CA -0.404 55.896 56.329 -0.048 0.000 2.438 9 c CB 1.271 43.727 42.510 -0.091 0.000 3.187 9 c HN -0.016 8.192 8.230 -0.037 0.000 0.458 10 K N 0.429 120.798 120.400 -0.051 0.000 2.015 10 K HA -0.312 3.981 4.320 -0.046 0.000 0.216 10 K C 1.927 178.512 176.600 -0.026 0.000 1.052 10 K CA 2.436 58.699 56.287 -0.040 0.000 0.937 10 K CB -0.014 32.463 32.500 -0.037 0.000 0.719 10 K HN -0.066 8.148 8.250 -0.059 0.000 0.446 11 G N -4.311 104.477 108.800 -0.020 0.000 2.422 11 G HA2 -0.179 3.774 3.960 -0.011 0.000 0.218 11 G HA3 -0.179 3.775 3.960 -0.010 0.000 0.218 11 G C 0.591 175.484 174.900 -0.011 0.000 1.146 11 G CA 0.591 45.684 45.100 -0.013 0.000 0.769 11 G HN -0.155 8.122 8.290 -0.021 0.000 0.547 12 Q N 0.067 119.859 119.800 -0.013 0.000 3.179 12 Q HA 0.092 4.429 4.340 -0.006 0.000 0.328 12 Q C -1.353 174.640 176.000 -0.011 0.000 1.336 12 Q CA 0.121 55.919 55.803 -0.010 0.000 0.939 12 Q CB -2.058 26.675 28.738 -0.008 0.000 1.658 12 Q HN -0.029 8.137 8.270 -0.016 0.094 0.486 13 c N -1.153 117.441 118.600 -0.011 0.000 2.971 13 c HA 0.327 4.892 4.570 -0.008 0.000 0.239 13 c C -0.445 173.640 174.090 -0.007 0.000 1.647 13 c CA -0.843 55.480 56.329 -0.010 0.000 1.088 13 c CB -0.621 41.879 42.510 -0.016 0.000 1.982 13 c HN 0.096 8.251 8.230 -0.010 0.069 0.643 14 T N 0.879 115.430 114.554 -0.005 0.000 3.033 14 T HA -0.055 4.293 4.350 -0.004 0.000 0.248 14 T C 0.647 175.346 174.700 -0.002 0.000 1.040 14 T CA 2.620 64.718 62.100 -0.004 0.000 1.133 14 T CB 1.048 69.914 68.868 -0.003 0.000 0.895 14 T HN 0.214 8.451 8.240 -0.005 0.000 0.465 15 T N 2.365 116.918 114.554 -0.002 0.000 2.737 15 T HA -0.056 4.293 4.350 -0.000 0.000 0.265 15 T C 0.042 174.742 174.700 -0.000 0.000 1.038 15 T CA 6.566 68.665 62.100 -0.001 0.000 1.144 15 T CB -1.504 67.364 68.868 -0.000 0.000 0.866 15 T HN 0.082 8.321 8.240 -0.002 0.000 0.434 16 P HA 0.130 4.550 4.420 0.001 0.000 0.231 16 P C -0.843 176.457 177.300 -0.001 0.000 1.168 16 P CA 1.288 64.388 63.100 -0.000 0.000 0.779 16 P CB -0.213 31.487 31.700 0.000 0.000 0.844 17 c N -3.517 115.081 118.600 -0.002 0.000 2.742 17 c HA 0.311 4.880 4.570 -0.002 0.000 0.283 17 c C 0.843 174.932 174.090 -0.002 0.000 1.451 17 c CA -1.639 54.688 56.329 -0.003 0.000 1.785 17 c CB -1.500 41.007 42.510 -0.005 0.000 2.664 17 c HN -0.147 7.920 8.230 -0.003 0.161 0.544 18 E N 3.069 123.268 120.200 -0.001 0.000 2.033 18 E HA 0.011 4.362 4.350 -0.001 -0.001 0.189 18 E C -0.697 175.902 176.600 -0.001 0.000 0.979 18 E CA 4.987 61.387 56.400 -0.001 0.000 0.802 18 E CB -1.023 28.677 29.700 -0.001 0.000 0.763 18 E HN -0.587 7.618 8.360 -0.001 0.154 0.449 19 P HA -0.039 4.381 4.420 -0.000 0.000 0.221 19 P C 0.807 178.107 177.300 -0.000 0.000 1.155 19 P CA 2.168 65.268 63.100 -0.000 0.000 0.812 19 P CB -0.546 31.154 31.700 0.000 0.000 0.801 20 L N -1.108 120.115 121.223 -0.001 0.000 1.961 20 L HA -0.158 4.321 4.340 -0.000 -0.139 0.210 20 L C 1.744 178.613 176.870 -0.001 0.000 1.072 20 L CA 3.168 58.007 54.840 -0.001 0.000 0.749 20 L CB -0.915 41.143 42.059 -0.001 0.000 0.889 20 L HN -0.326 7.904 8.230 -0.001 0.000 0.432 21 T N 1.397 115.950 114.554 -0.002 0.000 2.653 21 T HA -0.590 3.759 4.350 -0.002 0.000 0.268 21 T C 1.690 176.389 174.700 -0.001 0.000 1.035 21 T CA 5.991 68.090 62.100 -0.002 0.000 1.154 21 T CB -0.332 68.534 68.868 -0.002 0.000 0.862 21 T HN -0.492 7.747 8.240 -0.002 0.000 0.441 22 A N -0.173 122.647 122.820 -0.001 0.000 1.978 22 A HA -0.234 4.085 4.320 -0.001 0.000 0.220 22 A C 1.692 179.276 177.584 -0.001 0.000 1.170 22 A CA 3.077 55.114 52.037 -0.001 0.000 0.636 22 A CB -1.146 17.853 19.000 -0.000 0.000 0.810 22 A HN -0.333 7.823 8.150 -0.001 -0.006 0.448 23 c N -0.812 117.788 118.600 -0.000 0.000 2.462 23 c HA -0.378 4.192 4.570 -0.000 0.000 0.278 23 c C 2.034 176.123 174.090 -0.000 0.000 1.253 23 c CA 3.828 60.157 56.329 -0.000 0.000 1.713 23 c CB -1.981 40.529 42.510 -0.000 0.000 2.049 23 c HN 0.116 8.200 8.230 -0.001 0.146 0.477 24 K N -0.123 120.276 120.400 -0.001 0.000 2.032 24 K HA -0.439 3.881 4.320 -0.001 0.000 0.209 24 K C 2.328 178.928 176.600 -0.001 0.000 1.048 24 K CA 3.968 60.255 56.287 -0.001 0.000 0.927 24 K CB -0.293 32.206 32.500 -0.001 0.000 0.712 24 K HN 0.076 8.326 8.250 -0.001 0.000 0.441 25 E N -0.918 119.282 120.200 -0.001 0.000 2.005 25 E HA -0.446 3.904 4.350 -0.001 0.000 0.198 25 E C 1.827 178.427 176.600 -0.001 0.000 1.010 25 E CA 3.529 59.928 56.400 -0.001 0.000 0.825 25 E CB -0.202 29.497 29.700 -0.001 0.000 0.769 25 E HN 0.509 8.751 8.360 -0.001 0.118 0.456 26 K N -0.720 119.679 120.400 -0.000 0.000 2.127 26 K HA -0.352 3.967 4.320 -0.000 0.000 0.212 26 K C 2.626 179.226 176.600 -0.000 0.000 1.050 26 K CA 3.218 59.505 56.287 -0.000 0.000 0.929 26 K CB -0.132 32.367 32.500 -0.000 0.000 0.715 26 K HN 0.010 8.159 8.250 -0.000 0.101 0.457 27 c N -1.639 116.961 118.600 -0.000 0.000 2.462 27 c HA -0.211 4.359 4.570 -0.000 0.000 0.278 27 c C 2.216 176.306 174.090 -0.000 0.000 1.253 27 c CA 2.804 59.133 56.329 -0.000 0.000 1.713 27 c CB -1.968 40.542 42.510 -0.000 0.000 2.049 27 c HN -0.014 8.139 8.230 -0.000 0.077 0.477 28 A N 0.270 123.090 122.820 -0.000 0.000 1.940 28 A HA -0.480 3.839 4.320 -0.000 0.000 0.221 28 A C 2.092 179.676 177.584 -0.000 0.000 1.190 28 A CA 3.446 55.482 52.037 -0.000 0.000 0.647 28 A CB -1.119 17.881 19.000 -0.001 0.000 0.821 28 A HN 0.866 8.829 8.150 -0.000 0.186 0.457 29 E N -2.633 117.567 120.200 -0.000 0.000 2.017 29 E HA -0.352 3.998 4.350 -0.000 0.000 0.193 29 E C 2.752 179.352 176.600 -0.000 0.000 0.997 29 E CA 2.222 58.622 56.400 -0.000 0.000 0.804 29 E CB -0.375 29.325 29.700 -0.000 0.000 0.757 29 E HN -0.102 8.178 8.360 -0.000 0.080 0.448 30 S N -1.104 114.596 115.700 -0.000 0.000 2.442 30 S HA -0.177 4.293 4.470 -0.000 0.000 0.236 30 S C 1.093 175.693 174.600 -0.000 0.000 1.007 30 S CA 2.855 61.055 58.200 -0.000 0.000 0.965 30 S CB 0.314 63.514 63.200 -0.000 0.000 0.773 30 S HN -0.323 7.934 8.310 -0.000 0.053 0.504 31 c N 2.375 120.975 118.600 -0.000 0.000 2.438 31 c HA 0.176 4.746 4.570 -0.000 0.000 0.366 31 c C -1.341 172.749 174.090 -0.000 0.000 1.390 31 c CA -1.142 55.187 56.329 -0.000 0.000 1.725 31 c CB -1.822 40.688 42.510 -0.000 0.000 2.664 31 c HN 0.274 8.256 8.230 -0.000 0.248 0.578 32 E N 1.838 122.038 120.200 -0.000 0.000 2.223 32 E HA 0.111 4.461 4.350 -0.000 0.000 0.282 32 E C -0.075 176.525 176.600 -0.000 0.000 1.046 32 E CA 0.514 56.914 56.400 -0.000 0.000 0.857 32 E CB 1.032 30.732 29.700 -0.000 0.000 1.055 32 E HN -0.570 7.726 8.360 -0.000 0.064 0.409 33 T N -0.737 113.817 114.554 -0.000 0.000 3.935 33 T HA -0.361 3.989 4.350 -0.000 0.000 0.346 33 T C -0.712 173.988 174.700 -0.000 0.000 0.758 33 T CA 0.976 63.076 62.100 -0.000 0.000 1.874 33 T CB -1.482 67.386 68.868 -0.000 0.000 1.875 33 T HN 0.428 8.668 8.240 -0.000 0.000 0.802 34 S N 1.115 116.815 115.700 -0.000 0.000 2.592 34 S HA -0.077 4.393 4.470 -0.000 0.000 0.271 34 S C -0.305 174.295 174.600 0.000 0.000 1.326 34 S CA 0.564 58.764 58.200 -0.000 0.000 1.024 34 S CB 1.209 64.409 63.200 -0.000 0.000 0.921 34 S HN -0.686 7.600 8.310 -0.000 0.024 0.527 35 A N 2.797 125.617 122.820 0.000 0.000 2.540 35 A HA -0.143 4.177 4.320 0.000 0.000 0.264 35 A C -0.557 177.027 177.584 0.000 0.000 1.080 35 A CA 1.033 53.070 52.037 0.000 0.000 0.776 35 A CB -0.311 18.689 19.000 0.000 0.000 1.011 35 A HN 0.256 8.407 8.150 0.000 0.000 0.514 36 D N 0.435 120.835 120.400 0.000 0.000 3.026 36 D HA -0.368 4.272 4.640 0.000 0.000 0.248 36 D C 0.511 176.811 176.300 0.000 0.000 1.100 36 D CA 0.826 54.826 54.000 0.000 0.000 0.855 36 D CB -1.606 39.194 40.800 0.000 0.000 1.011 36 D HN 0.179 8.549 8.370 0.000 0.000 0.423 37 K N 0.304 120.704 120.400 -0.000 0.000 2.032 37 K HA -0.618 3.702 4.320 -0.000 0.000 0.218 37 K C 1.435 178.035 176.600 -0.000 0.000 1.054 37 K CA 4.022 60.309 56.287 -0.000 0.000 0.941 37 K CB 0.038 32.538 32.500 -0.000 0.000 0.720 37 K HN -0.216 8.034 8.250 -0.000 0.000 0.449 38 K N -1.840 118.560 120.400 -0.000 0.000 2.001 38 K HA -0.281 4.039 4.320 -0.000 0.000 0.223 38 K C 2.216 178.816 176.600 0.000 0.000 1.055 38 K CA 3.865 60.152 56.287 -0.000 0.000 0.965 38 K CB -1.177 31.323 32.500 0.000 0.000 0.730 38 K HN 0.294 8.544 8.250 -0.000 0.000 0.449 39 T N 2.408 116.963 114.554 0.000 0.000 2.592 39 T HA -0.551 3.800 4.350 0.000 0.000 0.267 39 T C 1.845 176.545 174.700 0.000 0.000 1.060 39 T CA 4.575 66.675 62.100 0.000 0.000 1.167 39 T CB -0.409 68.459 68.868 0.000 0.000 0.863 39 T HN -0.140 8.101 8.240 0.000 0.000 0.431 40 c N 2.152 120.753 118.600 0.000 0.000 2.359 40 c HA -0.494 4.076 4.570 0.000 0.000 0.279 40 c C 2.256 176.346 174.090 0.000 0.000 1.191 40 c CA 3.702 60.032 56.329 0.000 0.000 1.764 40 c CB -1.547 40.963 42.510 0.000 0.000 2.026 40 c HN 0.347 8.577 8.230 0.000 0.000 0.442 41 R N -0.661 119.839 120.500 0.000 0.000 2.096 41 R HA -0.467 3.873 4.340 -0.000 0.000 0.240 41 R C 2.783 179.083 176.300 0.000 0.000 1.139 41 R CA 3.618 59.718 56.100 -0.000 0.000 0.952 41 R CB -0.504 29.796 30.300 -0.000 0.000 0.854 41 R HN 0.464 8.627 8.270 -0.000 0.107 0.436 42 R N -1.509 118.991 120.500 0.000 0.000 2.113 42 R HA -0.363 3.977 4.340 0.000 0.000 0.244 42 R C 2.767 179.067 176.300 0.000 0.000 1.142 42 R CA 3.268 59.369 56.100 0.000 0.000 0.953 42 R CB -0.512 29.789 30.300 0.001 0.000 0.860 42 R HN 0.646 8.734 8.270 0.000 0.182 0.438 43 N N -1.548 117.152 118.700 0.000 0.000 2.166 43 N HA -0.145 4.595 4.740 0.001 0.000 0.186 43 N C 2.627 178.137 175.510 0.000 0.000 1.019 43 N CA 2.906 55.956 53.050 0.001 0.000 0.856 43 N CB 0.106 38.593 38.487 0.000 0.000 0.993 43 N HN 0.097 8.299 8.380 0.000 0.179 0.426 44 c N 1.320 119.920 118.600 0.000 0.000 2.432 44 c HA -0.311 4.260 4.570 0.000 0.000 0.282 44 c C 1.065 175.156 174.090 0.000 0.000 1.388 44 c CA 1.769 58.098 56.329 0.000 0.000 1.777 44 c CB -2.077 40.433 42.510 0.000 0.000 1.882 44 c HN 0.413 8.547 8.230 0.000 0.096 0.520 45 K N -1.717 118.683 120.400 0.000 0.000 2.365 45 K HA -0.228 4.092 4.320 0.000 0.000 0.199 45 K C 1.701 178.301 176.600 0.001 0.000 1.045 45 K CA 2.508 58.795 56.287 0.000 0.000 0.962 45 K CB -0.127 32.373 32.500 0.000 0.000 0.759 45 K HN 0.224 8.220 8.250 0.000 0.254 0.469 46 K N -1.216 119.185 120.400 0.001 0.000 2.334 46 K HA -0.085 4.236 4.320 0.001 0.000 0.195 46 K C 1.612 178.212 176.600 0.001 0.000 1.045 46 K CA 1.111 57.398 56.287 0.001 0.000 1.004 46 K CB -0.106 32.395 32.500 0.001 0.000 0.837 46 K HN -0.381 7.683 8.250 0.001 0.187 0.510 47 A N -0.012 122.808 122.820 0.001 0.000 1.859 47 A HA -0.223 4.098 4.320 0.001 0.000 0.218 47 A C 0.610 178.194 177.584 0.001 0.000 1.209 47 A CA 2.650 54.688 52.037 0.001 0.000 0.639 47 A CB -0.162 18.838 19.000 0.000 0.000 0.835 47 A HN -0.478 7.554 8.150 0.001 0.118 0.450 48 D N -6.164 114.236 120.400 0.001 0.000 3.484 48 D HA 0.140 4.781 4.640 0.001 0.000 0.315 48 D C -1.430 174.870 176.300 0.001 0.000 1.516 48 D CA 0.102 54.102 54.000 0.001 0.000 0.755 48 D CB 0.397 41.198 40.800 0.001 0.000 1.306 48 D HN -0.114 8.257 8.370 0.001 0.000 0.615 49 c N -1.440 117.161 118.600 0.001 0.000 3.098 49 c HA 0.346 4.917 4.570 0.001 0.000 0.265 49 c C 0.983 175.074 174.090 0.001 0.000 1.572 49 c CA -1.433 54.896 56.329 0.001 0.000 1.788 49 c CB 0.871 43.381 42.510 0.000 0.000 2.982 49 c HN -0.287 7.943 8.230 0.001 0.000 0.532 50 E N 3.064 123.264 120.200 0.001 0.000 2.051 50 E HA -0.025 4.326 4.350 0.002 0.000 0.189 50 E C -0.518 176.083 176.600 0.002 0.000 0.979 50 E CA 4.892 61.293 56.400 0.002 0.000 0.803 50 E CB -1.135 28.566 29.700 0.002 0.000 0.761 50 E HN 0.320 8.624 8.360 0.001 0.056 0.451 51 P HA -0.014 4.407 4.420 0.003 0.000 0.218 51 P C 1.425 178.727 177.300 0.002 0.000 1.152 51 P CA 2.476 65.578 63.100 0.002 0.000 0.826 51 P CB -0.334 31.368 31.700 0.002 0.000 0.790 52 Q N -2.623 117.178 119.800 0.002 0.000 2.050 52 Q HA -0.388 3.953 4.340 0.001 0.000 0.202 52 Q C 2.158 178.159 176.000 0.001 0.000 0.980 52 Q CA 3.636 59.439 55.803 0.001 0.000 0.840 52 Q CB -0.807 27.931 28.738 0.001 0.000 0.898 52 Q HN 0.272 8.543 8.270 0.001 0.000 0.424 53 D N -0.870 119.531 120.400 0.001 0.000 2.117 53 D HA -0.229 4.411 4.640 0.000 0.000 0.197 53 D C 1.735 178.036 176.300 0.002 0.000 0.987 53 D CA 2.767 56.768 54.000 0.001 0.000 0.829 53 D CB -0.058 40.742 40.800 0.001 0.000 0.961 53 D HN -0.605 7.766 8.370 0.001 0.000 0.460 54 K N -0.513 119.889 120.400 0.003 0.000 2.009 54 K HA -0.361 3.962 4.320 0.005 0.000 0.210 54 K C 2.495 179.098 176.600 0.005 0.000 1.049 54 K CA 3.327 59.617 56.287 0.004 0.000 0.929 54 K CB 0.013 32.516 32.500 0.005 0.000 0.714 54 K HN -0.733 7.440 8.250 0.003 0.078 0.440 55 V N -1.278 118.639 119.914 0.004 0.000 2.439 55 V HA -0.482 3.641 4.120 0.005 0.000 0.253 55 V C 1.755 177.851 176.094 0.003 0.000 1.074 55 V CA 4.661 66.963 62.300 0.004 0.000 1.076 55 V CB -0.454 31.371 31.823 0.003 0.000 0.664 55 V HN 0.090 8.282 8.190 0.003 0.000 0.461 56 c N -0.043 118.558 118.600 0.001 0.000 2.455 56 c HA -0.307 4.261 4.570 -0.002 0.000 0.281 56 c C 2.065 176.155 174.090 -0.000 0.000 1.237 56 c CA 3.141 59.469 56.329 -0.001 0.000 1.726 56 c CB -2.061 40.447 42.510 -0.003 0.000 2.068 56 c HN -0.628 7.472 8.230 0.001 0.131 0.466 57 D N 0.088 120.489 120.400 0.003 0.000 2.154 57 D HA -0.445 4.197 4.640 0.003 0.000 0.190 57 D C 2.125 178.432 176.300 0.012 0.000 1.003 57 D CA 3.258 57.262 54.000 0.007 0.000 0.849 57 D CB -0.293 40.514 40.800 0.011 0.000 0.942 57 D HN -0.424 7.948 8.370 0.003 0.000 0.446 58 A N -1.416 121.411 122.820 0.013 0.000 1.896 58 A HA -0.428 3.905 4.320 0.021 0.000 0.220 58 A C 1.791 179.385 177.584 0.017 0.000 1.206 58 A CA 3.419 55.465 52.037 0.016 0.000 0.647 58 A CB -1.257 17.750 19.000 0.012 0.000 0.828 58 A HN 0.327 8.483 8.150 0.010 0.000 0.455 59 c N -0.073 118.533 118.600 0.009 0.000 2.388 59 c HA -0.406 4.170 4.570 0.008 0.000 0.277 59 c C 2.167 176.258 174.090 0.002 0.000 1.210 59 c CA 3.340 59.672 56.329 0.005 0.000 1.743 59 c CB -1.777 40.731 42.510 -0.002 0.000 2.047 59 c HN -0.226 7.939 8.230 0.006 0.068 0.458 60 R N -0.906 119.589 120.500 -0.009 0.000 2.159 60 R HA -0.344 3.960 4.340 -0.061 0.000 0.237 60 R C 3.064 179.370 176.300 0.008 0.000 1.131 60 R CA 3.381 59.460 56.100 -0.034 0.000 0.982 60 R CB -0.415 29.859 30.300 -0.043 0.000 0.868 60 R HN -0.129 8.084 8.270 -0.008 0.052 0.453 61 M N 1.446 121.075 119.600 0.047 0.000 2.160 61 M HA -0.190 4.383 4.480 0.155 0.000 0.264 61 M C 1.402 177.761 176.300 0.098 0.000 1.073 61 M CA 3.452 58.808 55.300 0.093 0.000 1.142 61 M CB 0.221 32.858 32.600 0.060 0.000 1.358 61 M HN 0.588 8.644 8.290 0.031 0.253 0.422 62 K N -0.533 119.902 120.400 0.059 0.000 1.984 62 K HA -0.289 4.062 4.320 0.052 0.000 0.209 62 K C 1.999 178.637 176.600 0.063 0.000 1.046 62 K CA 3.801 60.119 56.287 0.051 0.000 0.934 62 K CB -0.195 32.323 32.500 0.031 0.000 0.717 62 K HN 0.611 8.696 8.250 0.041 0.190 0.438 63 c N 0.458 119.085 118.600 0.045 0.000 2.375 63 c HA -0.447 4.141 4.570 0.030 0.000 0.274 63 c C 1.607 175.749 174.090 0.087 0.000 1.190 63 c CA 4.075 60.426 56.329 0.036 0.000 1.775 63 c CB -1.824 40.685 42.510 -0.003 0.000 2.067 63 c HN 0.708 8.847 8.230 0.029 0.109 0.463 64 H N 0.384 119.458 119.070 0.006 0.000 2.289 64 H HA -0.490 4.070 4.556 0.007 0.000 0.294 64 H C 2.138 177.471 175.328 0.009 0.000 1.095 64 H CA 3.333 59.385 56.048 0.007 0.000 1.256 64 H CB 0.063 29.829 29.762 0.008 0.000 1.359 64 H HN -0.343 8.028 8.280 0.137 -0.009 0.487 65 K N -1.072 119.412 120.400 0.140 0.000 2.007 65 K HA -0.324 4.020 4.320 0.040 0.000 0.206 65 K C 1.828 178.460 176.600 0.053 0.000 1.047 65 K CA 3.087 59.412 56.287 0.063 0.000 0.937 65 K CB -0.083 32.444 32.500 0.044 0.000 0.718 65 K HN -0.133 8.114 8.250 0.143 0.089 0.438 66 A N -0.477 122.374 122.820 0.051 0.000 1.915 66 A HA -0.421 3.914 4.320 0.026 0.000 0.220 66 A C 2.037 179.641 177.584 0.033 0.000 1.198 66 A CA 3.090 55.148 52.037 0.034 0.000 0.647 66 A CB -1.085 17.932 19.000 0.028 0.000 0.825 66 A HN 0.687 8.745 8.150 0.057 0.126 0.456 67 c N -0.900 117.729 118.600 0.049 0.000 2.418 67 c HA -0.465 4.123 4.570 0.030 0.000 0.280 67 c C 1.741 175.855 174.090 0.040 0.000 1.223 67 c CA 3.243 59.599 56.329 0.046 0.000 1.736 67 c CB -2.205 40.345 42.510 0.066 0.000 2.056 67 c HN 0.823 8.968 8.230 0.066 0.124 0.459 68 R N 1.265 121.795 120.500 0.050 0.000 2.136 68 R HA -0.458 3.901 4.340 0.032 0.000 0.242 68 R C 1.499 177.809 176.300 0.017 0.000 1.131 68 R CA 3.184 59.303 56.100 0.031 0.000 0.937 68 R CB -0.304 30.008 30.300 0.021 0.000 0.863 68 R HN -0.502 7.811 8.270 0.072 0.000 0.435 69 A N -2.424 120.406 122.820 0.016 0.000 1.978 69 A HA -0.222 4.100 4.320 0.003 0.000 0.220 69 A C 0.851 178.436 177.584 0.001 0.000 1.170 69 A CA 2.105 54.146 52.037 0.007 0.000 0.636 69 A CB 0.104 19.109 19.000 0.009 0.000 0.810 69 A HN 0.070 8.233 8.150 0.022 0.000 0.448 70 A N -0.989 121.834 122.820 0.005 0.000 2.028 70 A HA -0.338 3.975 4.320 -0.011 0.000 0.213 70 A C 1.703 179.282 177.584 -0.008 0.000 1.486 70 A CA 1.336 53.371 52.037 -0.004 0.000 0.597 70 A CB -0.072 18.929 19.000 0.001 0.000 1.089 70 A HN 0.054 7.971 8.150 0.013 0.241 0.489 71 N N -1.345 117.355 118.700 -0.001 0.000 2.020 71 N HA -0.285 4.448 4.740 -0.012 0.000 0.200 71 N C 0.714 176.223 175.510 -0.002 0.000 1.054 71 N CA 2.600 55.650 53.050 -0.001 0.000 0.874 71 N CB -0.038 38.458 38.487 0.015 0.000 1.075 71 N HN -0.094 8.290 8.380 0.007 0.000 0.446 72 c N -2.471 116.133 118.600 0.007 0.000 2.633 72 c HA -0.033 4.539 4.570 0.004 0.000 0.345 72 c C -0.318 173.771 174.090 -0.002 0.000 1.384 72 c CA 0.693 57.025 56.329 0.005 0.000 2.418 72 c CB 0.269 42.786 42.510 0.011 0.000 2.425 72 c HN -0.177 8.061 8.230 0.014 0.000 0.705 73 A N -0.756 122.062 122.820 -0.003 0.000 1.595 73 A HA -0.102 4.213 4.320 -0.008 0.000 0.199 73 A C 0.120 177.698 177.584 -0.010 0.000 1.987 73 A CA 1.549 53.580 52.037 -0.009 0.000 1.632 73 A CB 0.292 19.283 19.000 -0.015 0.000 1.535 73 A HN 0.457 8.607 8.150 -0.001 0.000 0.299 74 S N -1.546 114.150 115.700 -0.007 0.000 2.439 74 S HA -0.125 4.339 4.470 -0.010 0.000 0.224 74 S C 0.908 175.508 174.600 -0.000 0.000 1.029 74 S CA 2.222 60.418 58.200 -0.006 0.000 0.946 74 S CB -0.105 63.092 63.200 -0.005 0.000 0.797 74 S HN 0.229 8.536 8.310 -0.006 0.000 0.504 75 E N -0.767 119.435 120.200 0.004 0.000 2.418 75 E HA -0.083 4.272 4.350 0.009 0.000 0.197 75 E C -1.492 175.115 176.600 0.011 0.000 1.026 75 E CA 0.850 57.255 56.400 0.009 0.000 0.862 75 E CB 0.290 29.996 29.700 0.010 0.000 0.799 75 E HN 0.356 8.718 8.360 0.003 0.000 0.518 76 c N -0.990 117.614 118.600 0.008 0.000 2.571 76 c HA 0.433 5.015 4.570 0.020 0.000 0.343 76 c C -2.450 171.640 174.090 0.001 0.000 1.082 76 c CA -3.943 52.393 56.329 0.011 0.000 1.339 76 c CB 1.551 44.068 42.510 0.011 0.000 1.893 76 c HN -0.215 7.862 8.230 0.003 0.155 0.445 77 P HA 0.283 4.682 4.420 -0.034 0.000 0.297 77 P C -0.342 176.933 177.300 -0.040 0.000 1.303 77 P CA -1.108 61.975 63.100 -0.028 0.000 0.753 77 P CB 1.411 33.091 31.700 -0.033 0.000 1.281 78 K N -2.658 117.676 120.400 -0.110 0.000 1.969 78 K HA -0.251 4.010 4.320 -0.098 0.000 0.216 78 K C 0.586 177.150 176.600 -0.059 0.000 1.048 78 K CA 1.903 58.079 56.287 -0.184 0.000 0.948 78 K CB 0.019 32.263 32.500 -0.426 0.000 0.726 78 K HN 0.060 8.230 8.250 -0.133 0.000 0.442 79 H N -1.194 117.866 119.070 -0.018 0.000 2.504 79 H HA 0.073 4.620 4.556 -0.014 0.000 0.322 79 H C -0.790 174.520 175.328 -0.030 0.000 1.055 79 H CA -0.441 55.593 56.048 -0.023 0.000 1.231 79 H CB 0.055 29.797 29.762 -0.033 0.000 1.417 79 H HN -0.081 8.060 8.280 -0.230 0.000 0.472 80 E N 5.212 125.482 120.200 0.116 0.000 2.458 80 E HA 0.173 4.545 4.350 0.036 0.000 0.250 80 E C -1.550 175.148 176.600 0.162 0.000 0.883 80 E CA -1.268 55.191 56.400 0.098 0.000 0.868 80 E CB 2.408 32.173 29.700 0.109 0.000 1.593 80 E HN 0.523 8.959 8.360 0.126 0.000 0.410 81 H N -3.847 115.230 119.070 0.012 0.000 2.733 81 H HA 0.302 4.857 4.556 -0.002 0.000 0.230 81 H C -0.482 174.844 175.328 -0.005 0.000 1.402 81 H CA -0.421 55.628 56.048 0.002 0.000 1.464 81 H CB -0.018 29.746 29.762 0.003 0.000 1.877 81 H HN 0.081 8.624 8.280 0.437 0.000 0.593 82 K N -0.095 120.324 120.400 0.031 0.000 3.393 82 K HA -0.324 3.980 4.320 -0.027 0.000 0.272 82 K C -1.001 175.558 176.600 -0.069 0.000 1.004 82 K CA 0.313 56.573 56.287 -0.046 0.000 0.764 82 K CB -1.288 31.164 32.500 -0.080 0.000 1.373 82 K HN 0.180 8.466 8.250 0.060 0.000 0.458 83 S N -1.054 114.651 115.700 0.007 0.000 2.562 83 S HA -0.113 4.356 4.470 -0.001 0.000 0.281 83 S C 1.283 175.878 174.600 -0.009 0.000 1.333 83 S CA -0.117 58.093 58.200 0.018 0.000 1.052 83 S CB 1.629 64.868 63.200 0.064 0.000 0.884 83 S HN -0.356 7.980 8.310 0.044 0.000 0.506 84 D N 7.604 127.996 120.400 -0.014 0.000 2.084 84 D HA -0.264 4.364 4.640 -0.021 0.000 0.196 84 D C 2.091 178.390 176.300 -0.001 0.000 0.985 84 D CA 3.791 57.783 54.000 -0.013 0.000 0.826 84 D CB -0.430 40.362 40.800 -0.013 0.000 0.978 84 D HN 0.434 8.796 8.370 -0.013 0.000 0.456 85 T N 1.215 115.773 114.554 0.007 0.000 2.897 85 T HA -0.286 4.069 4.350 0.008 0.000 0.271 85 T C 1.335 176.042 174.700 0.010 0.000 1.084 85 T CA 2.933 65.039 62.100 0.010 0.000 1.123 85 T CB -0.544 68.332 68.868 0.014 0.000 0.865 85 T HN 0.084 8.330 8.240 0.011 0.000 0.496 86 c N 2.331 120.937 118.600 0.010 0.000 2.631 86 c HA -0.159 4.465 4.570 0.011 -0.047 0.283 86 c C 1.823 175.916 174.090 0.005 0.000 1.295 86 c CA 1.687 58.021 56.329 0.009 0.000 1.697 86 c CB -1.361 41.155 42.510 0.011 0.000 2.128 86 c HN -0.465 7.599 8.230 0.011 0.172 0.503 87 R N -0.288 120.210 120.500 -0.003 0.000 2.170 87 R HA -0.429 3.907 4.340 -0.006 0.000 0.242 87 R C 2.639 178.943 176.300 0.007 0.000 1.145 87 R CA 3.556 59.654 56.100 -0.003 0.000 0.984 87 R CB -0.286 30.007 30.300 -0.012 0.000 0.869 87 R HN 0.304 8.571 8.270 -0.006 0.000 0.455 88 A N -1.970 120.855 122.820 0.007 0.000 1.930 88 A HA -0.135 4.191 4.320 0.011 0.000 0.215 88 A C 0.974 178.567 177.584 0.015 0.000 1.176 88 A CA 2.782 54.825 52.037 0.010 0.000 0.632 88 A CB -0.690 18.315 19.000 0.008 0.000 0.819 88 A HN 0.361 8.485 8.150 0.005 0.029 0.445 89 c N 0.438 119.047 118.600 0.015 0.000 2.508 89 c HA -0.336 4.245 4.570 0.018 0.000 0.280 89 c C 1.679 175.783 174.090 0.024 0.000 1.262 89 c CA 2.881 59.221 56.329 0.018 0.000 1.706 89 c CB -1.460 41.059 42.510 0.015 0.000 2.078 89 c HN -0.154 7.969 8.230 0.012 0.115 0.480 90 M N 0.028 119.644 119.600 0.025 0.000 2.279 90 M HA -0.316 4.189 4.480 0.042 0.000 0.264 90 M C 2.007 178.335 176.300 0.046 0.000 1.062 90 M CA 2.961 58.285 55.300 0.040 0.000 1.099 90 M CB -0.648 31.977 32.600 0.041 0.000 1.394 90 M HN 0.557 8.751 8.290 0.019 0.108 0.426 91 K N -1.093 119.328 120.400 0.035 0.000 2.026 91 K HA -0.296 4.050 4.320 0.043 0.000 0.208 91 K C 1.715 178.333 176.600 0.030 0.000 1.048 91 K CA 3.402 59.709 56.287 0.034 0.000 0.929 91 K CB -0.066 32.449 32.500 0.024 0.000 0.713 91 K HN -0.345 7.715 8.250 0.027 0.206 0.439 92 T N -0.039 114.531 114.554 0.027 0.000 2.781 92 T HA -0.176 4.188 4.350 0.023 0.000 0.252 92 T C 1.953 176.670 174.700 0.029 0.000 1.039 92 T CA 2.957 65.072 62.100 0.025 0.000 1.147 92 T CB -0.152 68.729 68.868 0.023 0.000 0.865 92 T HN -0.587 7.590 8.240 0.025 0.078 0.423 93 N N 1.044 119.762 118.700 0.031 0.000 2.006 93 N HA -0.245 4.516 4.740 0.035 0.000 0.196 93 N C 0.687 176.217 175.510 0.034 0.000 1.057 93 N CA 3.826 56.896 53.050 0.033 0.000 0.853 93 N CB 0.378 38.883 38.487 0.030 0.000 1.051 93 N HN 0.346 8.642 8.380 0.029 0.102 0.423 94 c N 2.017 120.641 118.600 0.041 0.000 3.031 94 c HA -0.053 4.540 4.570 0.039 0.000 0.489 94 c C -0.223 173.891 174.090 0.039 0.000 1.020 94 c CA -0.026 56.331 56.329 0.047 0.000 1.104 94 c CB -2.976 39.582 42.510 0.080 0.000 1.470 94 c HN -0.086 8.078 8.230 0.043 0.093 0.583 95 K N 0.000 120.416 120.400 0.027 0.000 2.780 95 K HA 0.000 4.334 4.320 0.023 0.000 0.191 95 K CA 0.000 56.299 56.287 0.020 0.000 0.838 95 K CB 0.000 32.510 32.500 0.016 0.000 1.064 95 K HN 0.000 8.228 8.250 0.026 0.038 0.543