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 1t3o_1_A DATA FIRST_RESID -9 DATA SEQUENCE HSSGHIEGRH MLVLSRKINE AIQIGADIEV KVIAVEGDQV KLGIDAPKHI DATA SEQUENCE DIHRKEIYLT IQEENNRAAA LSSDVISALS SQKK 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 -9 H HA 0.000 4.573 4.556 0.028 0.000 0.296 -9 H C 0.000 175.338 175.328 0.017 0.000 0.993 -9 H CA 0.000 56.063 56.048 0.025 0.000 1.023 -9 H CB 0.000 29.772 29.762 0.016 0.000 1.292 -8 S N 3.604 119.375 115.700 0.118 0.000 3.488 -8 S HA -0.187 4.307 4.470 0.039 0.000 0.492 -8 S C -0.971 173.657 174.600 0.047 0.000 0.779 -8 S CA 1.161 59.397 58.200 0.061 0.000 1.378 -8 S CB -0.734 62.499 63.200 0.054 0.000 0.924 -8 S HN 0.705 9.088 8.310 0.122 0.000 0.719 -7 S N 1.166 116.890 115.700 0.040 0.000 3.845 -7 S HA -0.160 4.345 4.470 0.058 0.000 0.641 -7 S C -0.320 174.306 174.600 0.043 0.000 1.900 -7 S CA 1.281 59.508 58.200 0.045 0.000 2.062 -7 S CB -0.554 62.665 63.200 0.032 0.000 0.327 -7 S HN 0.357 8.685 8.310 0.030 0.000 1.788 -6 G N -0.677 108.143 108.800 0.034 0.000 2.143 -6 G HA2 -0.289 3.666 3.960 -0.009 0.000 0.249 -6 G HA3 -0.289 3.654 3.960 -0.028 0.000 0.249 -6 G C -1.272 173.639 174.900 0.018 0.000 0.981 -6 G CA 0.453 45.554 45.100 0.001 0.000 0.665 -6 G HN 0.257 8.569 8.290 0.036 0.000 0.528 -5 H N -0.859 118.185 119.070 -0.044 0.000 2.466 -5 H HA 0.190 4.716 4.556 -0.051 0.000 0.338 -5 H C -1.122 174.191 175.328 -0.025 0.000 1.091 -5 H CA -1.489 54.536 56.048 -0.037 0.000 1.207 -5 H CB 1.366 31.114 29.762 -0.023 0.000 1.466 -5 H HN -0.443 7.866 8.280 0.137 0.054 0.493 -4 I N 6.223 126.553 120.570 -0.400 0.000 2.421 -4 I HA 0.136 4.240 4.170 -0.110 0.000 0.291 -4 I C -0.301 175.716 176.117 -0.167 0.000 1.089 -4 I CA 0.488 61.648 61.300 -0.234 0.000 1.354 -4 I CB 0.555 38.427 38.000 -0.214 0.000 1.413 -4 I HN 0.475 8.325 8.210 -0.601 0.000 0.513 -3 E N 7.171 127.372 120.200 0.001 0.000 2.419 -3 E HA 0.109 4.537 4.350 0.130 0.000 0.190 -3 E C -0.644 175.967 176.600 0.019 0.000 1.040 -3 E CA -0.579 55.864 56.400 0.073 0.000 0.900 -3 E CB 0.561 30.323 29.700 0.104 0.000 1.054 -3 E HN 0.257 8.617 8.360 0.001 0.000 0.462 -2 G N -0.239 108.543 108.800 -0.030 0.000 2.632 -2 G HA2 -0.332 3.597 3.960 -0.051 0.000 0.224 -2 G HA3 -0.332 3.619 3.960 -0.015 0.000 0.224 -2 G C -2.012 172.840 174.900 -0.080 0.000 1.341 -2 G CA -0.595 44.481 45.100 -0.041 0.000 0.880 -2 G HN -0.169 7.992 8.290 -0.055 0.096 0.566 -1 R N -0.018 120.430 120.500 -0.087 0.000 2.888 -1 R HA 0.392 4.543 4.340 -0.316 0.000 0.264 -1 R C -1.916 174.323 176.300 -0.100 0.000 1.045 -1 R CA -1.015 54.977 56.100 -0.179 0.000 0.962 -1 R CB 2.844 33.063 30.300 -0.135 0.000 1.210 -1 R HN 0.019 8.261 8.270 -0.046 0.000 0.479 0 H N -3.218 115.861 119.070 0.015 0.000 2.865 0 H HA 0.458 5.023 4.556 0.015 0.000 0.362 0 H C -2.305 173.032 175.328 0.014 0.000 1.114 0 H CA -1.231 54.828 56.048 0.019 0.000 1.208 0 H CB 2.973 32.753 29.762 0.031 0.000 1.727 0 H HN -0.053 7.972 8.280 -0.425 0.000 0.534 1 M N 5.372 125.081 119.600 0.181 0.000 2.078 1 M HA 0.539 5.269 4.480 0.141 -0.165 0.320 1 M C -2.014 174.333 176.300 0.079 0.000 0.969 1 M CA -1.093 54.277 55.300 0.117 0.000 0.929 1 M CB 1.441 34.079 32.600 0.062 0.000 1.504 1 M HN 0.383 8.761 8.290 0.146 0.000 0.419 2 L N 8.146 129.406 121.223 0.062 0.000 2.282 2 L HA 0.451 4.797 4.340 0.010 0.000 0.288 2 L C -2.133 174.750 176.870 0.021 0.000 1.033 2 L CA -1.928 52.921 54.840 0.015 0.000 0.807 2 L CB 2.485 44.525 42.059 -0.031 0.000 1.209 2 L HN 0.902 9.186 8.230 0.089 0.000 0.423 3 V N 3.552 123.474 119.914 0.014 0.000 2.488 3 V HA 0.219 4.468 4.120 0.018 -0.119 0.277 3 V C -1.082 175.019 176.094 0.011 0.000 1.046 3 V CA -0.944 61.364 62.300 0.014 0.000 0.986 3 V CB 0.170 32.000 31.823 0.012 0.000 0.989 3 V HN 0.244 8.440 8.190 0.010 0.000 0.475 4 L N 6.934 128.165 121.223 0.014 0.000 2.313 4 L HA 0.419 4.765 4.340 0.010 0.000 0.283 4 L C -0.584 176.292 176.870 0.010 0.000 1.013 4 L CA -1.178 53.670 54.840 0.012 0.000 0.816 4 L CB 1.286 43.356 42.059 0.017 0.000 1.236 4 L HN 0.991 9.105 8.230 0.016 0.126 0.419 5 S N 3.825 119.529 115.700 0.007 0.000 2.452 5 S HA 0.100 4.574 4.470 0.006 0.000 0.284 5 S C -1.015 173.589 174.600 0.006 0.000 1.171 5 S CA 0.652 58.855 58.200 0.006 0.000 1.064 5 S CB 0.497 63.700 63.200 0.004 0.000 0.967 5 S HN 0.335 8.649 8.310 0.006 0.000 0.484 6 R N 5.705 126.208 120.500 0.006 0.000 2.512 6 R HA 0.119 4.462 4.340 0.005 0.000 0.291 6 R C -1.049 175.254 176.300 0.004 0.000 1.097 6 R CA -0.501 55.602 56.100 0.005 0.000 0.940 6 R CB 2.020 32.324 30.300 0.007 0.000 1.198 6 R HN -0.182 8.092 8.270 0.006 0.000 0.429 7 K N 6.916 127.318 120.400 0.003 0.000 2.684 7 K HA 0.191 4.513 4.320 0.003 0.000 0.215 7 K C -1.075 175.526 176.600 0.002 0.000 1.073 7 K CA -0.184 56.105 56.287 0.003 0.000 1.197 7 K CB -0.908 31.593 32.500 0.002 0.000 0.955 7 K HN 0.506 8.758 8.250 0.003 0.000 0.473 8 I N -3.554 117.017 120.570 0.002 0.000 4.227 8 I HA 0.144 4.315 4.170 0.002 0.000 0.334 8 I C -0.882 175.236 176.117 0.002 0.000 1.341 8 I CA -1.285 60.016 61.300 0.002 0.000 1.123 8 I CB -0.860 37.141 38.000 0.002 0.000 1.097 8 I HN -0.663 7.426 8.210 0.003 0.122 0.399 9 N N -2.529 116.172 118.700 0.002 0.000 2.644 9 N HA -0.467 4.275 4.740 0.003 0.000 0.248 9 N C -1.129 174.381 175.510 0.001 0.000 1.150 9 N CA 1.234 54.285 53.050 0.002 0.000 0.727 9 N CB -1.218 37.270 38.487 0.001 0.000 1.091 9 N HN -0.359 8.022 8.380 0.003 0.000 0.556 10 E N -4.028 116.173 120.200 0.002 0.000 2.376 10 E HA -0.065 4.285 4.350 -0.000 0.000 0.254 10 E C -1.156 175.444 176.600 0.001 0.000 1.213 10 E CA -0.520 55.881 56.400 0.001 0.000 0.945 10 E CB 1.299 30.999 29.700 0.001 0.000 1.057 10 E HN -0.322 7.969 8.360 0.002 0.070 0.479 11 A N -0.966 121.854 122.820 -0.001 0.000 2.324 11 A HA 0.181 4.501 4.320 0.001 0.000 0.330 11 A C -1.013 176.570 177.584 -0.002 0.000 1.165 11 A CA -1.152 50.885 52.037 -0.001 0.000 0.813 11 A CB 1.523 20.521 19.000 -0.004 0.000 1.197 11 A HN 0.265 8.413 8.150 -0.002 0.000 0.484 12 I N 2.174 122.744 120.570 0.001 0.000 2.328 12 I HA 0.133 4.302 4.170 -0.002 0.000 0.287 12 I C -1.322 174.789 176.117 -0.009 0.000 1.012 12 I CA -1.598 59.702 61.300 0.001 0.000 1.195 12 I CB -0.548 37.461 38.000 0.015 0.000 1.350 12 I HN -0.178 8.034 8.210 0.003 0.000 0.464 13 Q N 9.798 129.582 119.800 -0.027 0.000 2.413 13 Q HA 0.496 4.971 4.340 -0.046 -0.163 0.258 13 Q C -0.859 175.078 176.000 -0.104 0.000 1.037 13 Q CA -1.317 54.454 55.803 -0.054 0.000 0.764 13 Q CB 0.788 29.497 28.738 -0.048 0.000 1.217 13 Q HN 0.490 8.745 8.270 -0.025 0.000 0.490 14 I N 2.600 123.075 120.570 -0.157 0.000 2.382 14 I HA 0.400 4.392 4.170 -0.297 0.000 0.286 14 I C -0.220 175.396 176.117 -0.835 0.000 1.002 14 I CA -1.836 59.250 61.300 -0.356 0.000 1.135 14 I CB 0.135 38.046 38.000 -0.148 0.000 1.288 14 I HN 0.736 8.883 8.210 -0.105 0.000 0.448 15 G N 8.071 116.340 108.800 -0.885 0.000 2.187 15 G HA2 -0.463 3.207 3.960 -0.483 0.000 0.261 15 G HA3 -0.463 2.262 3.960 -2.058 0.000 0.261 15 G C -0.226 174.458 174.900 -0.360 0.000 1.000 15 G CA 0.884 45.430 45.100 -0.923 0.000 0.718 15 G HN 0.763 8.730 8.290 -0.539 0.000 0.519 16 A N -4.653 118.025 122.820 -0.237 0.000 2.861 16 A HA -0.387 3.886 4.320 -0.078 0.000 0.261 16 A C -0.644 176.929 177.584 -0.019 0.000 1.351 16 A CA 1.372 53.356 52.037 -0.089 0.000 0.904 16 A CB -1.426 17.546 19.000 -0.047 0.000 1.076 16 A HN -0.043 7.887 8.150 -0.274 0.056 0.729 17 D N -1.597 118.804 120.400 0.001 0.000 2.414 17 D HA 0.075 4.793 4.640 0.129 0.000 0.237 17 D C 0.139 176.506 176.300 0.112 0.000 0.975 17 D CA 1.714 55.797 54.000 0.138 0.000 0.917 17 D CB 1.717 42.712 40.800 0.326 0.000 1.061 17 D HN -0.345 7.879 8.370 -0.125 0.071 0.480 18 I N 1.338 121.964 120.570 0.093 0.000 2.389 18 I HA 0.217 4.417 4.170 0.050 0.000 0.288 18 I C -2.292 173.835 176.117 0.017 0.000 0.999 18 I CA -1.795 59.549 61.300 0.073 0.000 1.129 18 I CB 0.314 38.398 38.000 0.141 0.000 1.288 18 I HN -0.642 7.603 8.210 0.059 0.000 0.444 19 E N 6.832 127.036 120.200 0.005 0.000 2.274 19 E HA 1.071 5.770 4.350 -0.006 -0.353 0.269 19 E C -1.510 175.089 176.600 -0.002 0.000 0.891 19 E CA -1.970 54.426 56.400 -0.006 0.000 0.784 19 E CB 1.842 31.531 29.700 -0.018 0.000 1.225 19 E HN 0.262 8.625 8.360 0.005 0.000 0.412 20 V N 2.608 122.523 119.914 0.002 0.000 3.002 20 V HA 0.148 4.267 4.120 -0.002 0.000 0.259 20 V C -2.562 173.535 176.094 0.006 0.000 1.748 20 V CA -0.058 62.243 62.300 0.002 0.000 0.954 20 V CB 2.181 34.006 31.823 0.003 0.000 1.323 20 V HN -0.005 8.187 8.190 0.003 0.000 0.458 21 K N 5.490 125.892 120.400 0.004 0.000 2.621 21 K HA 0.257 4.582 4.320 0.008 0.000 0.233 21 K C -1.902 174.701 176.600 0.005 0.000 0.972 21 K CA -0.973 55.317 56.287 0.005 0.000 0.988 21 K CB 0.327 32.828 32.500 0.003 0.000 1.187 21 K HN 0.090 8.341 8.250 0.001 0.000 0.471 22 V N 5.453 125.371 119.914 0.007 0.000 2.320 22 V HA 0.103 4.225 4.120 0.004 0.000 0.265 22 V C -0.907 175.191 176.094 0.006 0.000 1.048 22 V CA -0.970 61.334 62.300 0.006 0.000 0.865 22 V CB -0.084 31.744 31.823 0.008 0.000 1.043 22 V HN 0.464 8.660 8.190 0.010 0.000 0.474 23 I N 8.630 129.203 120.570 0.005 0.000 2.337 23 I HA 0.317 4.710 4.170 0.005 -0.219 0.291 23 I C -0.250 175.869 176.117 0.004 0.000 1.046 23 I CA -0.472 60.831 61.300 0.004 0.000 1.324 23 I CB 0.079 38.081 38.000 0.003 0.000 1.409 23 I HN 0.320 8.532 8.210 0.003 0.000 0.494 24 A N 8.820 131.643 122.820 0.005 0.000 2.384 24 A HA 0.413 4.736 4.320 0.004 0.000 0.312 24 A C -1.998 175.588 177.584 0.004 0.000 1.113 24 A CA -1.348 50.692 52.037 0.005 0.000 0.779 24 A CB 3.109 22.113 19.000 0.006 0.000 1.307 24 A HN 0.942 9.095 8.150 0.006 0.000 0.436 25 V N 0.167 120.083 119.914 0.004 0.000 2.368 25 V HA 0.101 4.223 4.120 0.003 0.000 0.266 25 V C 0.078 176.174 176.094 0.004 0.000 1.045 25 V CA -0.035 62.267 62.300 0.003 0.000 0.899 25 V CB -0.673 31.152 31.823 0.003 0.000 1.006 25 V HN 0.187 8.379 8.190 0.004 0.000 0.470 26 E N 9.242 129.444 120.200 0.004 0.000 2.354 26 E HA 0.165 4.517 4.350 0.004 0.000 0.252 26 E C 0.151 176.753 176.600 0.003 0.000 1.330 26 E CA -2.299 54.103 56.400 0.004 0.000 1.658 26 E CB -0.839 28.864 29.700 0.004 0.000 1.460 26 E HN 0.604 8.967 8.360 0.003 0.000 0.435 27 G N 2.669 111.471 108.800 0.003 0.000 5.452 27 G HA2 -0.408 3.553 3.960 0.002 0.000 0.310 27 G HA3 -0.408 3.553 3.960 0.002 0.000 0.310 27 G C -0.005 174.896 174.900 0.002 0.000 1.392 27 G CA 1.608 46.710 45.100 0.002 0.000 0.942 27 G HN -0.423 7.790 8.290 0.003 0.079 0.776 28 D N 2.753 123.154 120.400 0.002 0.000 2.556 28 D HA 0.073 4.714 4.640 0.002 0.000 0.237 28 D C -1.420 174.881 176.300 0.002 0.000 1.296 28 D CA -0.304 53.697 54.000 0.002 0.000 0.807 28 D CB 1.486 42.287 40.800 0.002 0.000 1.084 28 D HN 0.107 8.447 8.370 0.002 0.032 0.510 29 Q N 0.588 120.390 119.800 0.002 0.000 2.337 29 Q HA 0.279 4.621 4.340 0.002 0.000 0.266 29 Q C -1.940 174.062 176.000 0.003 0.000 1.023 29 Q CA -0.711 55.093 55.803 0.003 0.000 0.829 29 Q CB 2.848 31.588 28.738 0.003 0.000 1.306 29 Q HN -0.783 7.366 8.270 0.002 0.122 0.449 30 V N 1.211 121.127 119.914 0.003 0.000 2.394 30 V HA 0.834 5.132 4.120 0.004 -0.175 0.282 30 V C -1.051 175.046 176.094 0.004 0.000 1.031 30 V CA -2.311 59.991 62.300 0.003 0.000 0.881 30 V CB 1.196 33.020 31.823 0.003 0.000 0.982 30 V HN 0.384 8.576 8.190 0.003 0.000 0.451 31 K N 4.569 124.972 120.400 0.005 0.000 2.477 31 K HA 0.466 4.874 4.320 0.006 -0.084 0.255 31 K C -1.807 174.798 176.600 0.008 0.000 0.952 31 K CA -1.736 54.555 56.287 0.006 0.000 0.826 31 K CB 4.004 36.508 32.500 0.007 0.000 1.331 31 K HN 0.011 8.264 8.250 0.005 0.000 0.437 32 L N -2.936 118.293 121.223 0.009 0.000 2.365 32 L HA 1.050 5.713 4.340 0.010 -0.318 0.267 32 L C -0.377 176.502 176.870 0.015 0.000 1.033 32 L CA -2.227 52.619 54.840 0.011 0.000 0.802 32 L CB 2.614 44.680 42.059 0.012 0.000 1.267 32 L HN 0.789 9.025 8.230 0.010 0.000 0.457 33 G N -3.038 105.773 108.800 0.018 0.000 2.706 33 G HA2 0.682 4.772 3.960 0.025 0.000 0.297 33 G HA3 0.682 4.657 3.960 0.024 0.000 0.297 33 G C -1.702 173.216 174.900 0.031 0.000 1.403 33 G CA -0.568 44.547 45.100 0.024 0.000 0.954 33 G HN -0.673 7.627 8.290 0.016 0.000 0.500 34 I N -2.104 118.492 120.570 0.045 0.000 2.354 34 I HA 0.441 4.635 4.170 0.040 0.000 0.292 34 I C -2.091 174.074 176.117 0.078 0.000 0.989 34 I CA -1.413 59.921 61.300 0.056 0.000 1.188 34 I CB 2.316 40.361 38.000 0.074 0.000 1.342 34 I HN 0.572 8.809 8.210 0.045 0.000 0.457 35 D N 8.135 128.566 120.400 0.052 0.000 2.278 35 D HA 0.738 5.713 4.640 0.117 -0.264 0.245 35 D C -1.054 175.239 176.300 -0.011 0.000 1.052 35 D CA -1.546 52.483 54.000 0.050 0.000 0.834 35 D CB 2.938 43.748 40.800 0.017 0.000 1.194 35 D HN 0.100 8.486 8.370 0.027 0.000 0.481 36 A N 4.683 127.477 122.820 -0.042 0.000 2.435 36 A HA 0.503 4.687 4.320 -0.228 0.000 0.304 36 A C -1.082 176.341 177.584 -0.268 0.000 1.064 36 A CA -3.123 48.793 52.037 -0.201 0.000 0.727 36 A CB 1.356 20.235 19.000 -0.202 0.000 1.284 36 A HN 0.269 8.428 8.150 0.015 0.000 0.415 37 P HA -0.038 4.292 4.420 -0.151 0.000 0.271 37 P C -1.241 175.976 177.300 -0.137 0.000 1.535 37 P CA -0.287 62.717 63.100 -0.161 0.000 0.820 37 P CB -1.639 29.996 31.700 -0.108 0.000 1.606 38 K N -3.082 117.181 120.400 -0.229 0.000 3.129 38 K HA -0.448 3.701 4.320 -0.285 0.000 0.273 38 K C -0.944 175.714 176.600 0.098 0.000 1.123 38 K CA 0.709 56.910 56.287 -0.143 0.000 0.800 38 K CB -1.931 30.493 32.500 -0.126 0.000 1.238 38 K HN -0.041 7.819 8.250 -0.373 0.167 0.492 39 H N -4.360 114.679 119.070 -0.052 0.000 2.503 39 H HA -0.081 4.464 4.556 -0.017 0.000 0.375 39 H C -0.792 174.543 175.328 0.012 0.000 1.801 39 H CA -0.859 55.181 56.048 -0.013 0.000 1.450 39 H CB 0.458 30.217 29.762 -0.006 0.000 1.601 39 H HN -0.239 8.117 8.280 0.197 0.043 0.581 40 I N -5.299 115.073 120.570 -0.330 0.000 2.532 40 I HA 0.228 4.262 4.170 -0.226 0.000 0.292 40 I C -1.089 174.574 176.117 -0.758 0.000 1.014 40 I CA -1.073 59.997 61.300 -0.385 0.000 1.340 40 I CB 1.182 39.049 38.000 -0.222 0.000 1.422 40 I HN -0.273 7.813 8.210 -0.206 0.000 0.528 41 D N 1.547 121.652 120.400 -0.492 0.000 2.380 41 D HA 0.003 4.324 4.640 -0.530 0.000 0.230 41 D C -0.693 175.156 176.300 -0.752 0.000 1.154 41 D CA -0.840 52.867 54.000 -0.489 0.000 0.859 41 D CB -0.101 40.605 40.800 -0.157 0.000 1.045 41 D HN -0.037 8.147 8.370 -0.310 0.000 0.495 42 I N 1.396 121.636 120.570 -0.550 0.000 2.529 42 I HA -0.072 3.806 4.170 -0.488 0.000 0.284 42 I C -0.430 175.192 176.117 -0.825 0.000 1.082 42 I CA -0.300 60.705 61.300 -0.492 0.000 1.406 42 I CB 0.283 38.219 38.000 -0.106 0.000 1.405 42 I HN -0.080 7.925 8.210 -0.342 0.000 0.548 43 H N 4.030 122.867 119.070 -0.388 0.000 2.977 43 H HA 0.216 3.926 4.556 -1.410 0.000 0.350 43 H C -1.304 173.910 175.328 -0.190 0.000 1.238 43 H CA -1.374 54.297 56.048 -0.628 0.000 1.124 43 H CB 2.875 32.319 29.762 -0.530 0.000 1.866 43 H HN 0.037 8.047 8.280 -0.450 0.000 0.550 44 R N -0.563 119.980 120.500 0.071 0.000 3.234 44 R HA 0.340 4.718 4.340 0.063 0.000 0.223 44 R C -0.876 175.462 176.300 0.063 0.000 1.644 44 R CA -1.614 54.542 56.100 0.095 0.000 1.009 44 R CB 0.917 31.305 30.300 0.147 0.000 1.959 44 R HN 0.468 8.783 8.270 0.075 0.000 0.534 45 K N 1.066 121.500 120.400 0.057 0.000 2.402 45 K HA -0.151 4.182 4.320 0.021 0.000 0.279 45 K C 0.010 176.628 176.600 0.030 0.000 1.082 45 K CA 1.111 57.419 56.287 0.034 0.000 1.080 45 K CB -1.006 31.513 32.500 0.032 0.000 0.899 45 K HN 0.015 8.303 8.250 0.064 0.000 0.469 46 E N 0.529 120.729 120.200 0.000 0.000 7.524 46 E HA -0.320 4.003 4.350 -0.045 0.000 0.404 46 E C -1.615 174.948 176.600 -0.061 0.000 0.526 46 E CA 0.291 56.677 56.400 -0.024 0.000 0.977 46 E CB -0.076 29.624 29.700 0.000 0.000 0.947 46 E HN 0.160 8.516 8.360 -0.006 0.000 0.263 47 I N -1.124 119.338 120.570 -0.179 0.000 2.741 47 I HA -0.061 3.779 4.170 -0.549 0.000 0.288 47 I C -0.234 175.763 176.117 -0.201 0.000 1.192 47 I CA 0.580 61.624 61.300 -0.426 0.000 1.426 47 I CB 0.169 37.778 38.000 -0.652 0.000 1.367 47 I HN 0.119 8.231 8.210 -0.163 0.000 0.563 48 Y N 4.264 124.518 120.300 -0.077 0.000 2.482 48 Y HA 0.152 4.692 4.550 -0.017 0.000 0.270 48 Y C -1.439 174.473 175.900 0.020 0.000 1.152 48 Y CA -0.628 57.475 58.100 0.005 0.000 1.292 48 Y CB -0.181 38.314 38.460 0.058 0.000 1.070 48 Y HN 0.048 8.020 8.280 -0.514 0.000 0.528 49 L N 0.117 121.473 121.223 0.221 0.000 2.327 49 L HA -0.029 4.518 4.340 0.345 0.000 0.192 49 L C 0.800 177.716 176.870 0.077 0.000 1.158 49 L CA 0.816 55.803 54.840 0.245 0.000 0.813 49 L CB 0.772 43.005 42.059 0.290 0.000 1.021 49 L HN -0.361 7.725 8.230 -0.154 0.052 0.481 50 T N -3.759 110.778 114.554 -0.029 0.000 5.060 50 T HA -0.397 3.942 4.350 -0.076 -0.034 0.309 50 T C 0.013 174.714 174.700 0.000 0.000 1.248 50 T CA 2.022 64.097 62.100 -0.041 0.000 2.322 50 T CB -0.591 68.249 68.868 -0.046 0.000 1.982 50 T HN 0.424 9.108 8.240 -0.118 -0.514 0.955 51 I N -4.017 116.575 120.570 0.036 0.000 3.325 51 I HA -0.149 4.027 4.170 0.010 0.000 0.237 51 I C 0.574 176.686 176.117 -0.007 0.000 1.068 51 I CA 1.452 62.768 61.300 0.027 0.000 1.511 51 I CB 1.041 39.075 38.000 0.058 0.000 1.409 51 I HN -0.244 7.935 8.210 0.071 0.074 0.464 52 Q N 0.196 120.007 119.800 0.017 0.000 2.378 52 Q HA -0.299 3.895 4.340 -0.245 0.000 0.205 52 Q C 0.446 176.396 176.000 -0.082 0.000 0.954 52 Q CA 2.755 58.496 55.803 -0.102 0.000 0.901 52 Q CB -0.661 28.100 28.738 0.037 0.000 0.981 52 Q HN 0.297 8.621 8.270 0.090 0.000 0.483 53 E N -3.648 116.560 120.200 0.014 0.000 2.358 53 E HA -0.211 4.155 4.350 0.026 0.000 0.195 53 E C -0.181 176.407 176.600 -0.020 0.000 1.010 53 E CA 0.909 57.322 56.400 0.023 0.000 0.856 53 E CB -0.975 28.772 29.700 0.078 0.000 0.795 53 E HN 0.075 8.426 8.360 0.049 0.039 0.504 54 E N -2.329 117.848 120.200 -0.038 0.000 2.250 54 E HA -0.063 4.266 4.350 -0.034 0.000 0.192 54 E C -0.045 176.520 176.600 -0.058 0.000 0.986 54 E CA 1.103 57.478 56.400 -0.042 0.000 0.849 54 E CB 0.308 29.987 29.700 -0.035 0.000 0.797 54 E HN -0.615 7.580 8.360 -0.035 0.144 0.482 55 N N -0.133 118.505 118.700 -0.103 0.000 2.219 55 N HA 0.034 4.722 4.740 -0.087 0.000 0.238 55 N C -0.077 175.331 175.510 -0.170 0.000 1.061 55 N CA 0.680 53.644 53.050 -0.144 0.000 1.162 55 N CB 0.942 39.302 38.487 -0.211 0.000 1.518 55 N HN -0.486 7.678 8.380 -0.115 0.147 0.609 56 N N -3.928 114.533 118.700 -0.399 0.000 2.863 56 N HA -0.337 4.102 4.740 -0.502 0.000 0.245 56 N C -2.003 173.553 175.510 0.075 0.000 1.001 56 N CA 1.907 54.831 53.050 -0.211 0.000 0.901 56 N CB -0.990 37.486 38.487 -0.017 0.000 1.124 56 N HN 0.279 8.230 8.380 -0.715 0.000 0.582 57 R N -7.267 113.248 120.500 0.025 0.000 4.105 57 R HA 0.020 4.436 4.340 0.127 0.000 0.041 57 R C -1.928 174.398 176.300 0.043 0.000 0.789 57 R CA 0.690 56.833 56.100 0.072 0.000 2.377 57 R CB 1.223 31.553 30.300 0.049 0.000 1.294 57 R HN -0.280 8.092 8.270 -0.074 -0.146 0.464 58 A N 0.801 123.627 122.820 0.009 0.000 2.881 58 A HA 0.143 4.471 4.320 0.012 0.000 0.265 58 A C -1.927 175.653 177.584 -0.006 0.000 1.297 58 A CA 0.415 52.456 52.037 0.008 0.000 0.989 58 A CB 1.317 20.328 19.000 0.017 0.000 1.421 58 A HN -0.215 7.931 8.150 -0.007 0.000 0.688 59 A N 0.465 123.273 122.820 -0.020 0.000 2.281 59 A HA 0.182 4.494 4.320 -0.014 0.000 0.329 59 A C -1.423 176.154 177.584 -0.013 0.000 1.122 59 A CA -0.744 51.281 52.037 -0.020 0.000 0.850 59 A CB 1.870 20.850 19.000 -0.033 0.000 1.207 59 A HN -0.286 7.845 8.150 -0.032 0.000 0.495 60 A N 0.459 123.273 122.820 -0.010 0.000 2.545 60 A HA 0.292 4.610 4.320 -0.004 0.000 0.300 60 A C -1.718 175.862 177.584 -0.006 0.000 1.252 60 A CA -0.495 51.539 52.037 -0.005 0.000 0.753 60 A CB -0.432 18.567 19.000 -0.002 0.000 1.144 60 A HN 0.226 8.370 8.150 -0.011 0.000 0.457 61 L N 2.703 123.922 121.223 -0.006 0.000 2.346 61 L HA 0.387 4.724 4.340 -0.005 0.000 0.274 61 L C 0.510 177.379 176.870 -0.002 0.000 1.007 61 L CA -0.833 54.004 54.840 -0.005 0.000 0.818 61 L CB 2.490 44.545 42.059 -0.008 0.000 1.284 61 L HN -0.012 8.215 8.230 -0.007 0.000 0.424 62 S N -1.200 114.500 115.700 -0.001 0.000 3.614 62 S HA -0.381 4.089 4.470 0.000 0.000 0.360 62 S C -0.800 173.801 174.600 0.002 0.000 1.023 62 S CA 1.702 59.902 58.200 0.001 0.000 1.114 62 S CB -0.504 62.697 63.200 0.002 0.000 0.907 62 S HN 0.720 9.029 8.310 -0.002 0.000 0.470 63 S N 2.161 117.862 115.700 0.001 0.000 4.738 63 S HA -0.051 4.421 4.470 0.002 0.000 0.176 63 S C -1.398 173.203 174.600 0.002 0.000 1.108 63 S CA 0.795 58.996 58.200 0.002 0.000 1.277 63 S CB 1.035 64.237 63.200 0.003 0.000 1.680 63 S HN -0.211 8.089 8.310 0.000 0.010 0.502 64 D N 0.180 120.581 120.400 0.001 0.000 4.201 64 D HA -0.136 4.504 4.640 0.000 0.000 0.238 64 D C 0.372 176.673 176.300 0.002 0.000 1.070 64 D CA 0.344 54.345 54.000 0.001 0.000 1.208 64 D CB 0.109 40.910 40.800 0.000 0.000 0.825 64 D HN -0.119 8.251 8.370 0.001 0.000 0.404 65 V N 1.840 121.756 119.914 0.003 0.000 2.223 65 V HA -0.249 3.873 4.120 0.004 0.000 0.244 65 V C 0.888 176.984 176.094 0.004 0.000 1.045 65 V CA 2.649 64.951 62.300 0.004 0.000 1.000 65 V CB 0.217 32.044 31.823 0.005 0.000 0.635 65 V HN 0.368 8.560 8.190 0.003 0.000 0.445 66 I N -9.953 110.619 120.570 0.003 0.000 5.061 66 I HA 0.075 4.246 4.170 0.003 0.000 0.336 66 I C 0.419 176.537 176.117 0.002 0.000 1.247 66 I CA -1.061 60.241 61.300 0.003 0.000 1.418 66 I CB 0.741 38.743 38.000 0.004 0.000 1.467 66 I HN -0.387 7.825 8.210 0.003 0.000 0.510 67 S N 0.594 116.296 115.700 0.002 0.000 4.159 67 S HA -0.434 4.037 4.470 0.001 0.000 0.538 67 S C -0.199 174.402 174.600 0.001 0.000 1.833 67 S CA 2.211 60.411 58.200 0.001 0.000 4.215 67 S CB -0.488 62.713 63.200 0.000 0.000 0.539 67 S HN -0.086 8.225 8.310 0.002 0.000 0.455 68 A N 2.542 125.362 122.820 0.001 0.000 2.289 68 A HA 0.151 4.472 4.320 0.001 0.000 0.298 68 A C -0.801 176.785 177.584 0.002 0.000 1.208 68 A CA -0.699 51.339 52.037 0.001 0.000 0.845 68 A CB 0.427 19.427 19.000 0.001 0.000 1.125 68 A HN -0.247 7.904 8.150 0.001 0.000 0.517 69 L N 0.422 121.646 121.223 0.002 0.000 3.000 69 L HA -0.256 4.085 4.340 0.003 0.000 0.682 69 L C 0.229 177.101 176.870 0.003 0.000 1.047 69 L CA -0.327 54.514 54.840 0.002 0.000 1.334 69 L CB -1.177 40.883 42.059 0.002 0.000 1.859 69 L HN 0.587 8.819 8.230 0.002 0.000 0.890 70 S N 2.360 118.062 115.700 0.004 0.000 2.555 70 S HA -0.124 4.349 4.470 0.004 0.000 0.230 70 S C 0.123 174.725 174.600 0.004 0.000 0.978 70 S CA 1.780 59.982 58.200 0.004 0.000 0.934 70 S CB -0.185 63.019 63.200 0.005 0.000 0.766 70 S HN 0.349 8.661 8.310 0.004 0.000 0.533 71 S N -1.904 113.798 115.700 0.004 0.000 2.483 71 S HA 0.008 4.481 4.470 0.004 0.000 0.221 71 S C -0.815 173.788 174.600 0.003 0.000 1.030 71 S CA -0.034 58.169 58.200 0.004 0.000 0.925 71 S CB 0.680 63.882 63.200 0.004 0.000 0.795 71 S HN -0.538 7.719 8.310 0.004 0.055 0.511 72 Q N -0.277 119.524 119.800 0.003 0.000 2.588 72 Q HA -0.289 4.053 4.340 0.002 0.000 0.234 72 Q C -1.162 174.839 176.000 0.002 0.000 1.382 72 Q CA 0.876 56.680 55.803 0.003 0.000 0.700 72 Q CB -0.201 28.538 28.738 0.003 0.000 0.808 72 Q HN -0.521 7.630 8.270 0.003 0.121 0.310 73 K N 2.703 123.104 120.400 0.002 0.000 2.351 73 K HA 0.090 4.412 4.320 0.002 0.000 0.287 73 K C -1.384 175.218 176.600 0.002 0.000 1.068 73 K CA 0.072 56.361 56.287 0.002 0.000 0.998 73 K CB -0.272 32.229 32.500 0.002 0.000 0.968 73 K HN 0.133 8.384 8.250 0.002 0.000 0.464 74 K N 0.000 120.401 120.400 0.002 0.000 2.780 74 K HA 0.000 4.321 4.320 0.002 0.000 0.191 74 K CA 0.000 56.288 56.287 0.002 0.000 0.838 74 K CB 0.000 32.501 32.500 0.002 0.000 1.064 74 K HN 0.000 8.251 8.250 0.002 0.000 0.543