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 1hqb_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADEAIKNGVL DILADLTGSD DVKKNLDLNL FETGLLDSMG TVQLLLELQS DATA SEQUENCE QFGVDAPVSE FDRKEWDTPN KIIAKVEQAQ 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 2 A HA 0.000 4.323 4.320 0.005 0.000 0.244 2 A C 0.000 177.589 177.584 0.009 0.000 1.274 2 A CA 0.000 52.042 52.037 0.008 0.000 0.836 2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 D N 1.483 121.888 120.400 0.008 0.000 2.662 3 D HA -0.111 4.526 4.640 -0.005 0.000 0.237 3 D C 0.010 176.319 176.300 0.015 0.000 1.154 3 D CA 0.903 54.905 54.000 0.004 0.000 0.861 3 D CB 0.692 41.492 40.800 -0.001 0.000 1.146 3 D HN -0.050 8.325 8.370 0.008 0.000 0.518 4 E N 2.598 122.804 120.200 0.009 0.000 2.460 4 E HA -0.015 4.353 4.350 0.030 0.000 0.200 4 E C 1.112 177.725 176.600 0.022 0.000 1.011 4 E CA 0.475 56.886 56.400 0.019 0.000 0.912 4 E CB 0.334 30.042 29.700 0.013 0.000 0.953 4 E HN 0.341 8.701 8.360 0.001 0.000 0.494 5 A N -0.895 121.925 122.820 -0.000 0.000 2.168 5 A HA -0.130 4.190 4.320 -0.001 0.000 0.215 5 A C 1.484 179.062 177.584 -0.009 0.000 1.152 5 A CA 2.553 54.579 52.037 -0.018 0.000 0.716 5 A CB -0.964 18.002 19.000 -0.056 0.000 0.794 5 A HN 0.125 8.232 8.150 -0.012 0.035 0.465 6 I N -1.937 118.656 120.570 0.039 0.000 2.512 6 I HA -0.257 4.001 4.170 0.147 0.000 0.247 6 I C 1.329 177.630 176.117 0.308 0.000 1.094 6 I CA 2.472 63.897 61.300 0.209 0.000 1.427 6 I CB 0.206 38.327 38.000 0.202 0.000 1.149 6 I HN -0.562 7.616 8.210 0.035 0.053 0.438 7 K N -0.310 120.187 120.400 0.160 0.000 2.103 7 K HA -0.442 3.945 4.320 0.111 0.000 0.207 7 K C 2.226 178.885 176.600 0.097 0.000 1.048 7 K CA 3.926 60.279 56.287 0.109 0.000 0.930 7 K CB -0.405 32.133 32.500 0.063 0.000 0.716 7 K HN -0.045 8.273 8.250 0.113 0.000 0.444 8 N N -1.132 117.622 118.700 0.091 0.000 2.092 8 N HA -0.125 4.648 4.740 0.055 0.000 0.189 8 N C 2.007 177.577 175.510 0.100 0.000 1.040 8 N CA 2.832 55.925 53.050 0.071 0.000 0.845 8 N CB -0.274 38.242 38.487 0.048 0.000 1.017 8 N HN -0.142 8.281 8.380 0.084 0.007 0.426 9 G N 0.378 109.264 108.800 0.143 0.000 2.476 9 G HA2 -0.327 3.712 3.960 0.132 0.000 0.218 9 G HA3 -0.327 3.857 3.960 0.248 -0.075 0.218 9 G C 1.777 176.826 174.900 0.248 0.000 1.164 9 G CA 2.298 47.520 45.100 0.204 0.000 0.768 9 G HN -0.470 7.781 8.290 0.127 0.115 0.560 10 V N 2.769 122.854 119.914 0.286 0.000 2.287 10 V HA -0.471 3.620 4.120 -0.048 0.000 0.248 10 V C 1.992 178.104 176.094 0.031 0.000 1.053 10 V CA 4.733 67.067 62.300 0.057 0.000 1.027 10 V CB -0.050 31.753 31.823 -0.034 0.000 0.646 10 V HN 0.553 8.842 8.190 0.371 0.124 0.447 11 L N -0.942 120.311 121.223 0.051 0.000 2.027 11 L HA -0.464 3.885 4.340 0.015 0.000 0.206 11 L C 1.657 178.547 176.870 0.032 0.000 1.074 11 L CA 3.282 58.140 54.840 0.030 0.000 0.745 11 L CB -0.389 41.688 42.059 0.030 0.000 0.898 11 L HN -0.590 7.617 8.230 0.074 0.068 0.433 12 D N -0.539 119.890 120.400 0.048 0.000 2.149 12 D HA -0.276 4.382 4.640 0.031 0.000 0.198 12 D C 2.723 179.045 176.300 0.037 0.000 0.990 12 D CA 3.618 57.644 54.000 0.042 0.000 0.839 12 D CB 0.052 40.884 40.800 0.052 0.000 0.948 12 D HN 0.623 8.841 8.370 0.066 0.191 0.460 13 I N -1.450 119.147 120.570 0.046 0.000 2.676 13 I HA -0.337 3.851 4.170 0.030 0.000 0.259 13 I C 1.560 177.680 176.117 0.005 0.000 1.194 13 I CA 2.792 64.109 61.300 0.030 0.000 1.473 13 I CB 0.160 38.184 38.000 0.039 0.000 1.096 13 I HN 0.453 8.496 8.210 0.065 0.206 0.443 14 L N 0.402 121.628 121.223 0.004 0.000 2.007 14 L HA -0.273 4.060 4.340 -0.011 0.000 0.205 14 L C 1.494 178.362 176.870 -0.003 0.000 1.073 14 L CA 2.715 57.553 54.840 -0.004 0.000 0.744 14 L CB -1.128 40.931 42.059 -0.001 0.000 0.898 14 L HN -0.279 7.769 8.230 0.013 0.189 0.435 15 A N -0.677 122.145 122.820 0.003 0.000 1.940 15 A HA -0.310 4.089 4.320 -0.001 -0.079 0.219 15 A C 2.457 180.040 177.584 -0.001 0.000 1.176 15 A CA 3.127 55.165 52.037 0.002 0.000 0.631 15 A CB -0.832 18.172 19.000 0.006 0.000 0.814 15 A HN 0.453 8.609 8.150 0.008 0.000 0.446 16 D N -1.893 118.509 120.400 0.002 0.000 2.144 16 D HA -0.167 4.473 4.640 -0.000 0.000 0.200 16 D C 1.959 178.253 176.300 -0.009 0.000 0.978 16 D CA 2.630 56.630 54.000 -0.000 0.000 0.833 16 D CB 0.122 40.925 40.800 0.006 0.000 0.961 16 D HN -0.510 7.858 8.370 0.007 0.006 0.470 17 L N -2.362 118.853 121.223 -0.014 0.000 1.970 17 L HA -0.278 4.046 4.340 -0.027 0.000 0.212 17 L C 1.405 178.256 176.870 -0.031 0.000 1.071 17 L CA 3.076 57.900 54.840 -0.026 0.000 0.751 17 L CB 0.361 42.400 42.059 -0.033 0.000 0.889 17 L HN -0.436 7.578 8.230 -0.010 0.209 0.432 18 T N -6.340 108.198 114.554 -0.028 0.000 2.777 18 T HA -0.167 4.315 4.350 -0.041 -0.157 0.266 18 T C 1.439 176.126 174.700 -0.021 0.000 1.040 18 T CA 1.511 63.594 62.100 -0.029 0.000 1.141 18 T CB 1.377 70.231 68.868 -0.023 0.000 0.868 18 T HN -0.329 7.898 8.240 -0.022 0.000 0.444 19 G N 1.379 110.171 108.800 -0.014 0.000 2.159 19 G HA2 -0.277 3.678 3.960 -0.007 0.000 0.227 19 G HA3 -0.277 3.676 3.960 -0.011 0.000 0.227 19 G C -0.609 174.287 174.900 -0.007 0.000 0.986 19 G CA -0.073 45.021 45.100 -0.010 0.000 0.651 19 G HN 0.202 8.360 8.290 -0.012 0.125 0.523 20 S N -1.033 114.663 115.700 -0.006 0.000 2.599 20 S HA 0.362 4.831 4.470 -0.002 0.000 0.287 20 S C -1.859 172.740 174.600 -0.001 0.000 1.105 20 S CA -1.137 57.061 58.200 -0.003 0.000 0.899 20 S CB 2.221 65.419 63.200 -0.004 0.000 1.100 20 S HN -0.404 7.861 8.310 -0.008 0.041 0.482 21 D N 0.188 120.588 120.400 0.001 0.000 2.690 21 D HA 0.022 4.664 4.640 0.003 0.000 0.236 21 D C -0.552 175.749 176.300 0.003 0.000 1.218 21 D CA -0.120 53.882 54.000 0.002 0.000 0.829 21 D CB -0.581 40.221 40.800 0.003 0.000 1.009 21 D HN 0.310 8.681 8.370 0.001 0.000 0.482 22 D N -0.298 120.103 120.400 0.002 0.000 2.201 22 D HA 0.049 4.691 4.640 0.003 0.000 0.209 22 D C 0.844 177.147 176.300 0.004 0.000 0.961 22 D CA 2.641 56.642 54.000 0.003 0.000 0.861 22 D CB 1.247 42.049 40.800 0.002 0.000 0.997 22 D HN 0.006 8.273 8.370 0.001 0.103 0.486 23 V N -1.102 118.814 119.914 0.003 0.000 2.871 23 V HA -0.179 4.048 4.120 0.006 -0.103 0.256 23 V C 0.598 176.696 176.094 0.005 0.000 1.082 23 V CA 0.785 63.087 62.300 0.005 0.000 1.105 23 V CB -0.177 31.648 31.823 0.003 0.000 0.713 23 V HN -0.513 7.678 8.190 0.002 0.000 0.473 24 K N -2.900 117.503 120.400 0.005 0.000 2.281 24 K HA -0.262 4.063 4.320 0.009 0.000 0.203 24 K C 0.626 177.230 176.600 0.007 0.000 1.046 24 K CA 2.444 58.736 56.287 0.007 0.000 0.938 24 K CB -0.230 32.274 32.500 0.007 0.000 0.737 24 K HN 0.089 8.314 8.250 0.004 0.027 0.458 25 K N -1.671 118.732 120.400 0.006 0.000 2.386 25 K HA 0.008 4.331 4.320 0.005 0.000 0.237 25 K C 0.681 177.283 176.600 0.004 0.000 1.122 25 K CA -0.144 56.146 56.287 0.005 0.000 0.838 25 K CB 1.011 33.514 32.500 0.004 0.000 1.364 25 K HN -0.777 7.333 8.250 0.005 0.144 0.440 26 N N 2.325 121.028 118.700 0.005 0.000 2.294 26 N HA -0.178 4.564 4.740 0.004 0.000 0.263 26 N C -0.428 175.084 175.510 0.004 0.000 1.281 26 N CA 1.199 54.251 53.050 0.004 0.000 0.846 26 N CB 0.270 38.761 38.487 0.006 0.000 1.061 26 N HN -0.431 7.952 8.380 0.005 0.000 0.478 27 L N -1.437 119.787 121.223 0.001 0.000 2.872 27 L HA 0.132 4.471 4.340 -0.002 0.000 0.245 27 L C -0.598 176.270 176.870 -0.004 0.000 1.211 27 L CA 0.048 54.887 54.840 -0.002 0.000 1.013 27 L CB -0.098 41.959 42.059 -0.005 0.000 1.326 27 L HN 0.075 8.306 8.230 0.001 0.000 0.525 28 D N -1.796 118.606 120.400 0.002 0.000 2.969 28 D HA 0.048 4.689 4.640 0.002 0.000 0.317 28 D C -1.372 174.937 176.300 0.015 0.000 1.650 28 D CA 0.169 54.172 54.000 0.005 0.000 0.789 28 D CB 0.896 41.697 40.800 0.002 0.000 1.277 28 D HN -0.331 7.963 8.370 0.005 0.079 0.463 29 L N 1.460 122.694 121.223 0.018 0.000 2.334 29 L HA 0.132 4.486 4.340 0.025 0.000 0.286 29 L C -0.993 175.903 176.870 0.043 0.000 1.108 29 L CA -0.488 54.367 54.840 0.025 0.000 0.875 29 L CB 0.208 42.277 42.059 0.017 0.000 1.246 29 L HN -0.416 7.823 8.230 0.014 0.000 0.439 30 N N 6.433 125.167 118.700 0.057 0.000 2.256 30 N HA -0.305 4.739 4.740 0.110 -0.239 0.277 30 N C 0.531 176.106 175.510 0.108 0.000 1.362 30 N CA 1.198 54.308 53.050 0.099 0.000 0.861 30 N CB -0.231 38.319 38.487 0.104 0.000 1.136 30 N HN 0.139 8.547 8.380 0.047 0.000 0.492 31 L N 1.116 122.420 121.223 0.135 0.000 2.551 31 L HA -0.216 4.130 4.340 0.009 0.000 0.228 31 L C 0.239 177.092 176.870 -0.028 0.000 1.153 31 L CA 2.723 57.593 54.840 0.050 0.000 0.851 31 L CB -0.613 41.470 42.059 0.040 0.000 0.959 31 L HN 1.131 9.392 8.230 0.172 0.072 0.451 32 F N -1.609 118.369 119.950 0.045 0.000 2.532 32 F HA 0.046 4.604 4.527 0.050 0.000 0.278 32 F C 2.697 178.519 175.800 0.035 0.000 0.975 32 F CA 2.424 60.454 58.000 0.050 0.000 1.292 32 F CB 1.753 40.793 39.000 0.067 0.000 1.112 32 F HN -0.695 7.893 8.300 0.355 -0.075 0.703 33 E N -0.761 119.579 120.200 0.233 0.000 2.409 33 E HA -0.217 4.213 4.350 0.134 0.000 0.198 33 E C 1.086 177.735 176.600 0.081 0.000 1.024 33 E CA 2.579 59.058 56.400 0.131 0.000 0.861 33 E CB -0.072 29.687 29.700 0.098 0.000 0.788 33 E HN 0.260 8.773 8.360 0.254 0.000 0.521 34 T N -2.416 112.179 114.554 0.070 0.000 3.044 34 T HA 0.014 4.383 4.350 0.032 0.000 0.250 34 T C 0.435 175.143 174.700 0.014 0.000 1.081 34 T CA 0.951 63.071 62.100 0.034 0.000 1.040 34 T CB 0.738 69.622 68.868 0.026 0.000 0.962 34 T HN -0.486 7.754 8.240 0.087 0.052 0.506 35 G N 1.125 109.929 108.800 0.008 0.000 2.162 35 G HA2 -0.372 3.573 3.960 -0.025 0.000 0.260 35 G HA3 -0.372 3.585 3.960 -0.005 0.000 0.260 35 G C 0.290 175.157 174.900 -0.055 0.000 0.976 35 G CA 1.047 46.135 45.100 -0.020 0.000 0.655 35 G HN -0.206 7.920 8.290 0.029 0.181 0.533 36 L N -0.861 120.327 121.223 -0.059 0.000 2.141 36 L HA -0.230 4.081 4.340 -0.049 0.000 0.209 36 L C -0.030 176.772 176.870 -0.114 0.000 1.094 36 L CA 1.842 56.642 54.840 -0.065 0.000 0.763 36 L CB 0.236 42.270 42.059 -0.043 0.000 0.908 36 L HN -0.089 8.053 8.230 -0.041 0.064 0.437 37 L N -3.960 117.142 121.223 -0.202 0.000 2.313 37 L HA 0.030 4.248 4.340 -0.204 0.000 0.268 37 L C -1.924 174.728 176.870 -0.362 0.000 1.010 37 L CA -0.280 54.375 54.840 -0.307 0.000 0.814 37 L CB 2.934 44.731 42.059 -0.436 0.000 1.304 37 L HN -0.219 7.865 8.230 -0.219 0.015 0.441 38 D N -1.395 118.830 120.400 -0.293 0.000 3.165 38 D HA 0.177 4.704 4.640 -0.189 0.000 0.264 38 D C -0.091 176.137 176.300 -0.120 0.000 1.363 38 D CA 1.538 55.428 54.000 -0.183 0.000 1.166 38 D CB 1.800 42.550 40.800 -0.083 0.000 1.291 38 D HN 0.226 8.453 8.370 -0.239 0.000 0.390 39 S N -2.018 113.642 115.700 -0.067 0.000 4.419 39 S HA -0.061 4.474 4.470 0.109 0.000 0.161 39 S C 0.677 175.291 174.600 0.024 0.000 1.008 39 S CA 0.569 58.792 58.200 0.039 0.000 1.336 39 S CB -0.089 63.153 63.200 0.069 0.000 1.536 39 S HN -0.629 7.632 8.310 -0.082 0.000 0.429 40 M N 2.681 122.279 119.600 -0.004 0.000 2.202 40 M HA -0.106 4.374 4.480 0.001 0.000 0.262 40 M C 1.242 177.525 176.300 -0.028 0.000 1.063 40 M CA 3.111 58.404 55.300 -0.011 0.000 1.097 40 M CB -0.240 32.352 32.600 -0.015 0.000 1.382 40 M HN 0.221 8.504 8.290 -0.012 0.000 0.413 41 G N -2.784 105.988 108.800 -0.047 0.000 2.459 41 G HA2 -0.336 3.593 3.960 -0.050 0.000 0.217 41 G HA3 -0.336 3.577 3.960 -0.078 0.000 0.217 41 G C 1.156 176.015 174.900 -0.070 0.000 1.183 41 G CA 2.408 47.472 45.100 -0.061 0.000 0.776 41 G HN 0.285 8.525 8.290 -0.057 0.015 0.552 42 T N 3.816 118.326 114.554 -0.073 0.000 2.759 42 T HA -0.357 3.903 4.350 -0.149 0.000 0.269 42 T C 2.055 176.671 174.700 -0.140 0.000 1.042 42 T CA 3.917 65.943 62.100 -0.123 0.000 1.140 42 T CB -0.138 68.675 68.868 -0.093 0.000 0.864 42 T HN -0.711 7.494 8.240 -0.058 0.000 0.455 43 V N 1.323 121.199 119.914 -0.063 0.000 2.261 43 V HA -0.572 3.505 4.120 -0.072 0.000 0.246 43 V C 1.262 177.315 176.094 -0.068 0.000 1.047 43 V CA 4.895 67.162 62.300 -0.056 0.000 1.015 43 V CB -0.111 31.703 31.823 -0.015 0.000 0.642 43 V HN -0.652 7.429 8.190 -0.024 0.095 0.446 44 Q N -0.015 119.753 119.800 -0.054 0.000 1.993 44 Q HA -0.335 3.985 4.340 -0.033 0.000 0.202 44 Q C 2.525 178.493 176.000 -0.054 0.000 0.984 44 Q CA 3.427 59.204 55.803 -0.042 0.000 0.837 44 Q CB 0.128 28.847 28.738 -0.031 0.000 0.902 44 Q HN -0.371 7.871 8.270 -0.047 0.000 0.423 45 L N -0.950 120.230 121.223 -0.072 0.000 2.089 45 L HA -0.371 3.938 4.340 -0.052 0.000 0.213 45 L C 1.798 178.600 176.870 -0.113 0.000 1.079 45 L CA 3.277 58.067 54.840 -0.084 0.000 0.758 45 L CB -0.699 41.303 42.059 -0.096 0.000 0.891 45 L HN 0.232 8.417 8.230 -0.074 0.000 0.433 46 L N -2.542 118.587 121.223 -0.156 0.000 2.083 46 L HA -0.352 3.855 4.340 -0.221 0.000 0.209 46 L C 2.242 179.063 176.870 -0.082 0.000 1.083 46 L CA 2.859 57.592 54.840 -0.179 0.000 0.752 46 L CB -0.388 41.527 42.059 -0.239 0.000 0.899 46 L HN -0.223 7.810 8.230 -0.162 0.100 0.433 47 L N -3.058 118.134 121.223 -0.052 0.000 2.131 47 L HA -0.284 4.050 4.340 -0.010 0.000 0.210 47 L C 1.790 178.676 176.870 0.025 0.000 1.092 47 L CA 2.585 57.418 54.840 -0.012 0.000 0.759 47 L CB -0.991 41.062 42.059 -0.010 0.000 0.903 47 L HN 0.054 8.126 8.230 -0.061 0.122 0.435 48 E N -2.520 117.698 120.200 0.030 0.000 2.230 48 E HA -0.042 4.372 4.350 0.108 0.000 0.192 48 E C 2.382 179.105 176.600 0.204 0.000 0.987 48 E CA 1.686 58.148 56.400 0.103 0.000 0.841 48 E CB 0.505 30.260 29.700 0.092 0.000 0.783 48 E HN -0.543 7.689 8.360 -0.005 0.125 0.481 49 L N -1.629 119.624 121.223 0.051 0.000 2.554 49 L HA -0.020 4.294 4.340 -0.043 0.000 0.226 49 L C 1.145 178.107 176.870 0.152 0.000 1.137 49 L CA 1.887 56.717 54.840 -0.017 0.000 0.863 49 L CB 0.073 41.991 42.059 -0.236 0.000 0.985 49 L HN 0.256 8.232 8.230 -0.026 0.238 0.451 50 Q N -2.921 116.948 119.800 0.114 0.000 2.179 50 Q HA 0.080 4.531 4.340 0.110 -0.045 0.213 50 Q C 0.229 176.289 176.000 0.099 0.000 0.833 50 Q CA 0.643 56.502 55.803 0.093 0.000 0.990 50 Q CB 0.114 28.873 28.738 0.035 0.000 1.132 50 Q HN -0.028 8.116 8.270 0.082 0.175 0.493 51 S N -0.081 115.704 115.700 0.142 0.000 3.148 51 S HA 0.135 4.640 4.470 0.059 0.000 0.246 51 S C 1.097 175.732 174.600 0.058 0.000 1.041 51 S CA 1.497 59.749 58.200 0.086 0.000 0.813 51 S CB 1.430 64.671 63.200 0.069 0.000 0.813 51 S HN -0.525 7.758 8.310 0.225 0.162 0.546 52 Q N 0.205 120.052 119.800 0.078 0.000 2.269 52 Q HA -0.151 4.084 4.340 -0.174 0.000 0.201 52 Q C 1.071 176.823 176.000 -0.413 0.000 0.946 52 Q CA 2.192 57.864 55.803 -0.218 0.000 0.877 52 Q CB 0.727 29.227 28.738 -0.396 0.000 0.963 52 Q HN -0.375 8.031 8.270 0.226 0.000 0.472 53 F N -4.742 115.217 119.950 0.016 0.000 2.752 53 F HA 0.226 4.764 4.527 0.019 0.000 0.310 53 F C -0.091 175.722 175.800 0.023 0.000 1.097 53 F CA -0.741 57.272 58.000 0.022 0.000 1.238 53 F CB 1.424 40.444 39.000 0.033 0.000 1.061 53 F HN -0.862 7.756 8.300 0.562 0.019 0.591 54 G N 0.549 109.480 108.800 0.218 0.000 2.356 54 G HA2 -0.440 3.673 3.960 0.105 0.000 0.296 54 G HA3 -0.440 3.574 3.960 0.090 0.000 0.296 54 G C 0.223 175.196 174.900 0.121 0.000 1.022 54 G CA 0.740 45.916 45.100 0.126 0.000 0.961 54 G HN -0.383 8.079 8.290 0.244 -0.026 0.510 55 V N -2.734 117.263 119.914 0.139 0.000 3.237 55 V HA -0.186 4.006 4.120 0.120 0.000 0.305 55 V C -1.223 174.916 176.094 0.075 0.000 1.096 55 V CA 0.628 62.995 62.300 0.111 0.000 1.130 55 V CB 1.257 33.142 31.823 0.105 0.000 1.048 55 V HN 0.309 8.455 8.190 0.168 0.144 0.484 56 D N 4.005 124.454 120.400 0.082 0.000 2.861 56 D HA 0.152 4.818 4.640 0.043 0.000 0.357 56 D C -1.380 174.970 176.300 0.083 0.000 1.250 56 D CA -0.229 53.809 54.000 0.064 0.000 0.802 56 D CB 0.299 41.136 40.800 0.061 0.000 1.141 56 D HN 0.245 8.678 8.370 0.105 0.000 0.489 57 A N 0.991 123.853 122.820 0.071 0.000 2.302 57 A HA 0.377 4.825 4.320 0.214 0.000 0.285 57 A C -1.810 175.794 177.584 0.033 0.000 1.105 57 A CA -1.559 50.545 52.037 0.111 0.000 0.816 57 A CB 0.278 19.318 19.000 0.066 0.000 1.067 57 A HN -0.238 7.926 8.150 0.023 0.000 0.489 58 P HA 0.154 4.616 4.420 0.069 0.000 0.274 58 P C -1.530 175.841 177.300 0.117 0.000 1.256 58 P CA -0.518 62.647 63.100 0.108 0.000 0.795 58 P CB 1.252 33.045 31.700 0.156 0.000 1.038 59 V N -1.276 118.698 119.914 0.099 0.000 3.177 59 V HA 0.030 4.366 4.120 0.360 0.000 0.220 59 V C 1.749 177.834 176.094 -0.015 0.000 1.395 59 V CA 0.973 63.345 62.300 0.121 0.000 1.317 59 V CB 0.815 32.668 31.823 0.050 0.000 1.148 59 V HN -0.159 8.067 8.190 0.059 0.000 0.499 60 S N 2.530 118.218 115.700 -0.020 0.000 2.409 60 S HA -0.267 4.171 4.470 -0.053 0.000 0.237 60 S C 0.500 175.024 174.600 -0.126 0.000 1.060 60 S CA 2.565 60.732 58.200 -0.055 0.000 1.052 60 S CB 0.157 63.340 63.200 -0.027 0.000 0.871 60 S HN -0.092 8.221 8.310 0.005 0.000 0.465 61 E N -1.455 118.651 120.200 -0.158 0.000 2.406 61 E HA 0.012 4.073 4.350 -0.481 0.000 0.299 61 E C -1.621 174.873 176.600 -0.176 0.000 1.073 61 E CA -0.361 55.877 56.400 -0.269 0.000 0.681 61 E CB -0.213 29.395 29.700 -0.154 0.000 1.217 61 E HN -0.490 7.806 8.360 -0.075 0.018 0.413 62 F N -1.254 118.720 119.950 0.040 0.000 2.456 62 F HA 0.055 4.673 4.527 0.151 0.000 0.306 62 F C -0.258 175.662 175.800 0.200 0.000 1.278 62 F CA -1.672 56.412 58.000 0.141 0.000 1.264 62 F CB 0.151 39.186 39.000 0.058 0.000 1.253 62 F HN -0.792 7.117 8.300 -0.651 0.000 0.554 63 D N 0.886 121.729 120.400 0.737 0.000 2.517 63 D HA 0.128 4.928 4.640 0.268 0.000 0.220 63 D C 0.890 177.529 176.300 0.565 0.000 1.158 63 D CA 0.010 54.271 54.000 0.434 0.000 0.992 63 D CB -0.984 39.931 40.800 0.191 0.000 1.058 63 D HN 0.350 9.211 8.370 0.818 0.000 0.516 64 R N 2.682 123.554 120.500 0.621 0.000 2.204 64 R HA -0.470 4.396 4.340 0.878 0.000 0.253 64 R C 0.571 176.963 176.300 0.153 0.000 1.172 64 R CA 2.722 59.106 56.100 0.473 0.000 0.994 64 R CB -0.722 29.564 30.300 -0.023 0.000 0.874 64 R HN -0.521 8.010 8.270 0.435 0.000 0.462 65 K N -1.657 118.781 120.400 0.064 0.000 2.103 65 K HA -0.215 4.089 4.320 -0.027 0.000 0.207 65 K C 2.152 178.715 176.600 -0.062 0.000 1.048 65 K CA 2.313 58.592 56.287 -0.014 0.000 0.930 65 K CB -0.278 32.207 32.500 -0.024 0.000 0.716 65 K HN -0.321 7.948 8.250 0.087 0.033 0.444 66 E N -0.834 119.277 120.200 -0.147 0.000 2.250 66 E HA -0.046 4.126 4.350 -0.296 0.000 0.192 66 E C 0.213 176.496 176.600 -0.529 0.000 0.986 66 E CA 1.572 57.721 56.400 -0.419 0.000 0.849 66 E CB 0.749 30.059 29.700 -0.651 0.000 0.797 66 E HN 0.337 8.511 8.360 -0.072 0.142 0.482 67 W N -4.769 116.503 121.300 -0.047 0.000 3.067 67 W HA 0.178 4.771 4.660 -0.113 0.000 0.417 67 W C -1.189 175.383 176.519 0.089 0.000 1.029 67 W CA -1.212 56.075 57.345 -0.096 0.000 1.992 67 W CB -0.194 29.021 29.460 -0.408 0.000 1.122 67 W HN -0.604 7.488 8.180 0.057 0.122 0.681 68 D N -1.277 119.250 120.400 0.212 0.000 2.324 68 D HA -0.053 4.931 4.640 0.574 0.000 0.212 68 D C -0.760 175.646 176.300 0.178 0.000 0.984 68 D CA 1.850 56.020 54.000 0.283 0.000 0.885 68 D CB 1.015 41.898 40.800 0.138 0.000 0.996 68 D HN -0.695 7.546 8.370 0.069 0.170 0.505 69 T N -6.376 108.221 114.554 0.072 0.000 2.942 69 T HA 0.586 4.968 4.350 0.054 0.000 0.289 69 T C -1.048 173.655 174.700 0.005 0.000 1.044 69 T CA -3.983 58.137 62.100 0.033 0.000 1.023 69 T CB 1.826 70.696 68.868 0.003 0.000 1.123 69 T HN -0.877 7.377 8.240 0.023 0.000 0.512 70 P HA -0.038 4.378 4.420 -0.006 0.000 0.221 70 P C 1.040 178.318 177.300 -0.037 0.000 1.155 70 P CA 2.473 65.566 63.100 -0.011 0.000 0.812 70 P CB 0.461 32.159 31.700 -0.002 0.000 0.801 71 N N -0.867 117.810 118.700 -0.039 0.000 2.106 71 N HA -0.256 4.459 4.740 -0.042 0.000 0.188 71 N C 1.863 177.318 175.510 -0.091 0.000 1.029 71 N CA 3.074 56.093 53.050 -0.051 0.000 0.848 71 N CB -0.170 38.292 38.487 -0.040 0.000 1.007 71 N HN -0.362 8.002 8.380 -0.027 0.000 0.423 72 K N -1.243 119.090 120.400 -0.112 0.000 2.152 72 K HA -0.300 3.918 4.320 -0.170 0.000 0.206 72 K C 2.348 178.771 176.600 -0.295 0.000 1.048 72 K CA 3.077 59.251 56.287 -0.189 0.000 0.933 72 K CB -0.214 32.174 32.500 -0.187 0.000 0.721 72 K HN -0.369 7.830 8.250 -0.085 0.000 0.447 73 I N 0.252 120.677 120.570 -0.241 0.000 2.235 73 I HA -0.411 3.427 4.170 -0.553 0.000 0.241 73 I C 1.596 177.607 176.117 -0.176 0.000 1.085 73 I CA 3.778 64.918 61.300 -0.266 0.000 1.378 73 I CB 0.354 38.319 38.000 -0.058 0.000 1.076 73 I HN -0.742 7.271 8.210 -0.148 0.108 0.415 74 I N -0.423 120.084 120.570 -0.106 0.000 2.381 74 I HA -0.596 3.537 4.170 -0.061 0.000 0.255 74 I C 1.792 177.868 176.117 -0.069 0.000 1.140 74 I CA 4.089 65.349 61.300 -0.066 0.000 1.404 74 I CB -0.267 37.712 38.000 -0.035 0.000 1.075 74 I HN 0.540 8.570 8.210 -0.087 0.128 0.433 75 A N -1.382 121.372 122.820 -0.108 0.000 1.935 75 A HA -0.141 4.142 4.320 -0.061 0.000 0.214 75 A C 1.332 178.842 177.584 -0.124 0.000 1.178 75 A CA 3.054 55.031 52.037 -0.101 0.000 0.640 75 A CB -0.648 18.286 19.000 -0.110 0.000 0.825 75 A HN 0.049 7.983 8.150 -0.139 0.133 0.447 76 K N -2.153 118.114 120.400 -0.221 0.000 2.211 76 K HA -0.215 3.984 4.320 -0.202 0.000 0.203 76 K C 1.380 177.934 176.600 -0.076 0.000 1.050 76 K CA 1.934 58.069 56.287 -0.253 0.000 0.945 76 K CB -0.753 31.334 32.500 -0.688 0.000 0.732 76 K HN -0.645 7.318 8.250 -0.284 0.117 0.451 77 V N -3.272 116.607 119.914 -0.058 0.000 2.649 77 V HA -0.250 3.894 4.120 0.039 0.000 0.248 77 V C 1.344 177.474 176.094 0.060 0.000 1.054 77 V CA 2.328 64.630 62.300 0.004 0.000 1.073 77 V CB -0.112 31.660 31.823 -0.085 0.000 0.699 77 V HN 0.058 8.065 8.190 -0.097 0.125 0.463 78 E N -1.186 119.030 120.200 0.027 0.000 2.216 78 E HA -0.146 4.246 4.350 0.070 0.000 0.192 78 E C 1.443 178.059 176.600 0.026 0.000 0.988 78 E CA 2.348 58.771 56.400 0.038 0.000 0.834 78 E CB -0.138 29.573 29.700 0.018 0.000 0.772 78 E HN -0.646 7.604 8.360 -0.010 0.104 0.479 79 Q N -2.866 116.938 119.800 0.005 0.000 2.228 79 Q HA 0.006 4.351 4.340 0.009 0.000 0.211 79 Q C -0.785 175.231 176.000 0.028 0.000 0.890 79 Q CA 0.035 55.841 55.803 0.005 0.000 0.953 79 Q CB -0.208 28.516 28.738 -0.023 0.000 1.053 79 Q HN -0.164 7.891 8.270 -0.015 0.206 0.471 80 A N -2.730 120.120 122.820 0.050 0.000 1.975 80 A HA 0.195 4.554 4.320 0.064 0.000 0.197 80 A C 0.377 178.004 177.584 0.073 0.000 1.537 80 A CA 0.347 52.427 52.037 0.072 0.000 0.972 80 A CB 1.105 20.165 19.000 0.100 0.000 1.019 80 A HN -0.687 7.395 8.150 0.056 0.102 0.488 81 Q N 0.000 119.849 119.800 0.082 0.000 2.315 81 Q HA 0.000 4.390 4.340 0.083 0.000 0.214 81 Q CA 0.000 55.847 55.803 0.073 0.000 1.022 81 Q CB 0.000 28.783 28.738 0.074 0.000 1.108 81 Q HN 0.000 8.325 8.270 0.091 0.000 0.481