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 1tj6_1_B DATA FIRST_RESID 9 DATA SEQUENCE DSYARVRAVV MTRDDSSGGW LQLGGGGLSS VTVSKTLXXX XXXXXEFLVH DATA SEQUENCE GERLRDKTVI LECVLRRDLV YNKVTPTFHH WRIGDKKFGL TFQSPADARA DATA SEQUENCE FDRGIRRAIE DLSQG 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 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 9 D C 0.000 176.179 176.300 -0.202 0.000 2.045 9 D CA 0.000 53.912 54.000 -0.147 0.000 0.868 9 D CB 0.000 40.705 40.800 -0.158 0.000 0.688 10 S N -1.242 114.377 115.700 -0.135 0.000 2.592 10 S HA 0.502 4.972 4.470 0.000 0.000 0.271 10 S C 0.877 175.384 174.600 -0.155 0.000 1.326 10 S CA -0.279 57.860 58.200 -0.102 0.000 1.024 10 S CB 0.929 64.129 63.200 0.001 0.000 0.921 10 S HN 0.375 8.685 8.310 -0.000 0.000 0.527 11 Y N 1.418 121.704 120.300 -0.024 0.000 2.457 11 Y HA 0.369 4.919 4.550 -0.000 0.000 0.292 11 Y C 1.280 177.144 175.900 -0.060 0.000 1.125 11 Y CA 0.954 59.026 58.100 -0.048 0.000 1.254 11 Y CB -0.076 38.338 38.460 -0.075 0.000 1.012 11 Y HN 1.005 9.285 8.280 -0.000 0.000 0.555 12 A N -0.100 122.787 122.820 0.112 0.000 2.594 12 A HA 0.690 5.010 4.320 0.000 0.000 0.296 12 A C -1.252 176.418 177.584 0.145 0.000 1.056 12 A CA -0.867 51.228 52.037 0.096 0.000 0.693 12 A CB 1.290 20.321 19.000 0.051 0.000 1.278 12 A HN 0.112 8.262 8.150 -0.000 0.000 0.408 13 R N 0.683 121.276 120.500 0.156 0.000 2.510 13 R HA 0.668 5.009 4.340 0.000 0.000 0.287 13 R C -1.561 174.846 176.300 0.179 0.000 1.084 13 R CA -0.313 55.890 56.100 0.173 0.000 0.934 13 R CB 1.909 32.277 30.300 0.114 0.000 1.201 13 R HN 1.620 9.890 8.270 -0.000 0.000 0.431 14 V N 0.426 120.471 119.914 0.219 0.000 3.114 14 V HA 0.666 4.787 4.120 0.000 0.000 0.308 14 V C -0.863 175.318 176.094 0.146 0.000 1.168 14 V CA -1.264 61.151 62.300 0.192 0.000 1.015 14 V CB 2.204 34.191 31.823 0.273 0.000 1.050 14 V HN 0.749 8.939 8.190 -0.000 0.000 0.433 15 R N 1.646 122.212 120.500 0.110 0.000 2.207 15 R HA 0.855 5.195 4.340 0.000 0.000 0.334 15 R C -0.231 176.096 176.300 0.046 0.000 1.013 15 R CA 0.162 56.304 56.100 0.070 0.000 0.858 15 R CB 1.504 31.838 30.300 0.056 0.000 1.094 15 R HN 1.192 9.462 8.270 -0.000 0.000 0.457 16 A N 2.369 125.184 122.820 -0.008 0.000 2.583 16 A HA 0.585 4.905 4.320 0.000 0.000 0.289 16 A C -1.145 176.371 177.584 -0.113 0.000 1.151 16 A CA -0.657 51.320 52.037 -0.100 0.000 0.695 16 A CB 1.649 20.481 19.000 -0.280 0.000 1.290 16 A HN 0.371 8.521 8.150 -0.000 0.000 0.419 17 V N 1.339 121.160 119.914 -0.155 0.000 2.350 17 V HA 0.338 4.459 4.120 0.000 0.000 0.276 17 V C 0.053 176.071 176.094 -0.126 0.000 1.028 17 V CA -0.511 61.724 62.300 -0.108 0.000 0.860 17 V CB 1.077 32.849 31.823 -0.086 0.000 0.990 17 V HN 0.608 8.798 8.190 -0.000 0.000 0.453 18 V N 6.931 126.801 119.914 -0.073 0.000 2.572 18 V HA 0.244 4.364 4.120 0.000 0.000 0.291 18 V C 0.407 176.499 176.094 -0.004 0.000 1.039 18 V CA 0.090 62.366 62.300 -0.041 0.000 1.055 18 V CB 0.893 32.716 31.823 -0.000 0.000 0.969 18 V HN 0.711 8.901 8.190 -0.000 0.000 0.482 19 M N 3.582 123.203 119.600 0.035 0.000 2.664 19 M HA 0.592 5.072 4.480 0.000 0.000 0.314 19 M C -0.254 176.207 176.300 0.268 0.000 1.200 19 M CA -0.325 55.065 55.300 0.151 0.000 0.916 19 M CB 1.715 34.427 32.600 0.187 0.000 1.717 19 M HN 0.683 8.973 8.290 -0.000 0.000 0.470 20 T N 0.524 115.263 114.554 0.308 0.000 2.894 20 T HA 0.504 4.854 4.350 0.000 0.000 0.309 20 T C -0.622 174.003 174.700 -0.125 0.000 1.208 20 T CA -0.726 61.451 62.100 0.128 0.000 1.016 20 T CB 1.778 70.635 68.868 -0.019 0.000 1.192 20 T HN 0.561 8.801 8.240 -0.000 0.000 0.491 21 R N 2.555 122.664 120.500 -0.651 0.000 2.734 21 R HA 0.266 4.607 4.340 0.000 0.000 0.266 21 R C 0.229 176.274 176.300 -0.426 0.000 1.044 21 R CA -0.017 55.560 56.100 -0.872 0.000 1.128 21 R CB 0.342 30.082 30.300 -0.934 0.000 1.010 21 R HN 0.812 9.082 8.270 -0.000 0.000 0.461 22 D N -0.276 119.908 120.400 -0.359 0.000 2.570 22 D HA 0.009 4.650 4.640 0.000 0.000 0.266 22 D C 0.380 176.558 176.300 -0.203 0.000 1.182 22 D CA -0.388 53.483 54.000 -0.215 0.000 1.088 22 D CB -0.022 40.692 40.800 -0.143 0.000 1.186 22 D HN 0.418 8.788 8.370 -0.000 0.000 0.618 23 D N -1.399 118.915 120.400 -0.142 0.000 2.328 23 D HA 0.030 4.671 4.640 0.000 0.000 0.221 23 D C 0.451 176.686 176.300 -0.108 0.000 1.072 23 D CA -0.225 53.703 54.000 -0.121 0.000 0.850 23 D CB -0.521 40.225 40.800 -0.091 0.000 0.922 23 D HN 0.296 8.666 8.370 -0.000 0.000 0.516 24 S N -0.151 115.480 115.700 -0.116 0.000 2.655 24 S HA 0.232 4.702 4.470 0.000 0.000 0.265 24 S C 1.468 176.004 174.600 -0.106 0.000 1.240 24 S CA -0.007 58.138 58.200 -0.092 0.000 0.986 24 S CB 1.391 64.547 63.200 -0.075 0.000 0.985 24 S HN 0.152 8.462 8.310 -0.000 0.000 0.562 25 S N -0.406 115.249 115.700 -0.074 0.000 2.453 25 S HA 0.175 4.646 4.470 0.000 0.000 0.231 25 S C 1.270 175.823 174.600 -0.079 0.000 1.005 25 S CA 0.518 58.676 58.200 -0.070 0.000 0.949 25 S CB -0.638 62.539 63.200 -0.038 0.000 0.774 25 S HN 1.278 9.588 8.310 -0.000 0.000 0.510 26 G N -0.084 108.675 108.800 -0.068 0.000 4.162 26 G HA2 0.515 4.476 3.960 0.000 0.000 0.252 26 G HA3 0.515 4.476 3.960 0.000 0.000 0.252 26 G C 0.275 175.162 174.900 -0.023 0.000 1.064 26 G CA 0.045 45.125 45.100 -0.033 0.000 0.850 26 G HN 0.684 8.974 8.290 -0.000 0.000 0.454 27 G N -0.523 108.218 108.800 -0.099 0.000 2.504 27 G HA2 0.499 4.460 3.960 0.000 0.000 0.288 27 G HA3 0.499 4.460 3.960 0.000 0.000 0.288 27 G C -1.185 173.591 174.900 -0.207 0.000 1.182 27 G CA -0.744 44.339 45.100 -0.030 0.000 0.894 27 G HN 0.112 8.402 8.290 -0.000 0.000 0.521 28 W N -0.338 120.902 121.300 -0.099 0.000 2.819 28 W HA 0.646 5.305 4.660 -0.002 0.000 0.337 28 W C -0.402 176.036 176.519 -0.136 0.000 1.077 28 W CA -0.604 56.672 57.345 -0.114 0.000 1.226 28 W CB 1.878 31.259 29.460 -0.131 0.000 1.419 28 W HN 0.241 8.421 8.180 -0.000 0.000 0.502 29 L N 1.525 122.811 121.223 0.106 0.000 2.303 29 L HA 0.469 4.809 4.340 0.000 0.000 0.266 29 L C 0.078 176.976 176.870 0.047 0.000 1.011 29 L CA -1.412 53.448 54.840 0.033 0.000 0.818 29 L CB 1.559 43.611 42.059 -0.013 0.000 1.326 29 L HN 0.294 8.524 8.230 -0.000 0.000 0.435 30 Q N 1.668 121.471 119.800 0.004 0.000 2.286 30 Q HA 0.246 4.586 4.340 0.000 0.000 0.267 30 Q C -0.493 175.509 176.000 0.003 0.000 1.028 30 Q CA -0.140 55.662 55.803 -0.002 0.000 0.901 30 Q CB 1.177 29.902 28.738 -0.021 0.000 1.183 30 Q HN 0.382 8.652 8.270 -0.000 0.000 0.392 31 L N 2.559 123.790 121.223 0.013 0.000 2.584 31 L HA 0.025 4.365 4.340 0.000 0.000 0.272 31 L C 1.009 177.877 176.870 -0.003 0.000 1.195 31 L CA 0.961 55.806 54.840 0.008 0.000 0.920 31 L CB -0.009 42.061 42.059 0.019 0.000 1.173 31 L HN 1.039 9.269 8.230 -0.000 0.000 0.489 32 G N 3.050 111.845 108.800 -0.008 0.000 2.187 32 G HA2 -0.252 3.708 3.960 0.000 0.000 0.261 32 G HA3 -0.252 3.708 3.960 0.000 0.000 0.261 32 G C 0.931 175.825 174.900 -0.010 0.000 1.000 32 G CA 0.430 45.525 45.100 -0.009 0.000 0.718 32 G HN 1.810 10.100 8.290 -0.000 0.000 0.519 33 G N -2.360 106.433 108.800 -0.012 0.000 2.176 33 G HA2 0.403 4.363 3.960 0.000 0.000 0.232 33 G HA3 0.403 4.363 3.960 0.000 0.000 0.232 33 G C 1.387 176.279 174.900 -0.014 0.000 0.986 33 G CA 0.506 45.598 45.100 -0.013 0.000 0.643 33 G HN 2.897 11.188 8.290 -0.000 0.000 0.522 34 G N -0.882 107.910 108.800 -0.013 0.000 2.484 34 G HA2 0.494 4.454 3.960 0.000 0.000 0.225 34 G HA3 0.494 4.454 3.960 0.000 0.000 0.225 34 G C 1.129 176.021 174.900 -0.014 0.000 1.250 34 G CA 1.446 46.536 45.100 -0.017 0.000 0.926 34 G HN 2.719 11.009 8.290 -0.000 0.000 0.581 35 G N -1.869 106.923 108.800 -0.014 0.000 2.758 35 G HA2 0.254 4.214 3.960 0.000 0.000 0.686 35 G HA3 0.254 4.214 3.960 0.000 0.000 0.686 35 G C -0.104 174.788 174.900 -0.012 0.000 1.389 35 G CA 0.067 45.161 45.100 -0.010 0.000 0.845 35 G HN 1.543 9.833 8.290 -0.000 0.000 0.572 36 L N 0.613 121.832 121.223 -0.006 0.000 2.395 36 L HA 0.592 4.933 4.340 0.000 0.000 0.269 36 L C 0.869 177.740 176.870 0.001 0.000 1.133 36 L CA -0.459 54.378 54.840 -0.005 0.000 0.812 36 L CB 1.462 43.525 42.059 0.005 0.000 1.125 36 L HN 0.621 8.851 8.230 -0.000 0.000 0.452 37 S N 0.393 116.093 115.700 -0.000 0.000 2.536 37 S HA 0.298 4.768 4.470 0.000 0.000 0.298 37 S C -0.495 174.125 174.600 0.034 0.000 1.083 37 S CA -0.567 57.640 58.200 0.012 0.000 0.995 37 S CB 1.939 65.138 63.200 -0.002 0.000 1.058 37 S HN 0.577 8.887 8.310 -0.000 0.000 0.488 38 S N 2.019 117.753 115.700 0.057 0.000 2.416 38 S HA 0.437 4.907 4.470 0.000 0.000 0.287 38 S C -0.655 174.020 174.600 0.125 0.000 1.139 38 S CA -0.497 57.758 58.200 0.092 0.000 1.058 38 S CB -0.339 62.920 63.200 0.099 0.000 0.967 38 S HN 0.458 8.768 8.310 -0.000 0.000 0.495 39 V N 6.100 126.103 119.914 0.148 0.000 2.384 39 V HA 0.479 4.599 4.120 0.000 0.000 0.287 39 V C 0.116 176.381 176.094 0.284 0.000 1.020 39 V CA -0.614 61.810 62.300 0.206 0.000 0.850 39 V CB 1.649 33.571 31.823 0.166 0.000 0.987 39 V HN 0.893 9.083 8.190 -0.000 0.000 0.436 40 T N 3.972 118.702 114.554 0.294 0.000 2.863 40 T HA 0.631 4.981 4.350 0.000 0.000 0.285 40 T C -0.472 174.372 174.700 0.241 0.000 1.009 40 T CA -0.528 61.720 62.100 0.248 0.000 0.989 40 T CB 2.050 71.027 68.868 0.183 0.000 1.004 40 T HN 0.302 8.542 8.240 -0.000 0.000 0.455 41 V N 3.341 123.358 119.914 0.172 0.000 2.384 41 V HA 0.735 4.855 4.120 0.000 0.000 0.287 41 V C -0.040 176.189 176.094 0.224 0.000 1.020 41 V CA -0.598 61.772 62.300 0.117 0.000 0.850 41 V CB 1.110 32.892 31.823 -0.068 0.000 0.987 41 V HN 1.106 9.296 8.190 -0.000 0.000 0.436 42 S N 3.098 118.930 115.700 0.220 0.000 2.564 42 S HA 0.940 5.410 4.470 0.000 0.000 0.274 42 S C -0.564 174.132 174.600 0.161 0.000 1.124 42 S CA -0.558 57.750 58.200 0.181 0.000 0.869 42 S CB 2.054 65.278 63.200 0.040 0.000 1.105 42 S HN 0.961 9.271 8.310 -0.000 0.000 0.472 43 K N 0.016 120.456 120.400 0.068 0.000 2.123 43 K HA 0.832 5.152 4.320 0.000 0.000 0.259 43 K C -0.080 176.392 176.600 -0.212 0.000 0.960 43 K CA -0.484 55.678 56.287 -0.208 0.000 0.872 43 K CB 1.271 33.651 32.500 -0.201 0.000 1.079 43 K HN 1.106 9.356 8.250 -0.000 0.000 0.440 44 T N 0.353 114.743 114.554 -0.272 0.000 2.848 44 T HA 0.604 4.954 4.350 0.000 0.000 0.285 44 T C 0.660 175.252 174.700 -0.179 0.000 0.995 44 T CA 0.216 62.209 62.100 -0.178 0.000 0.970 44 T CB 0.018 68.812 68.868 -0.123 0.000 0.976 44 T HN 1.541 9.781 8.240 -0.000 0.000 0.441 55 F N 0.236 120.192 119.950 0.010 0.000 2.477 55 F HA 0.752 5.279 4.527 -0.000 0.000 0.335 55 F C -0.217 175.579 175.800 -0.007 0.000 1.130 55 F CA -0.972 57.026 58.000 -0.003 0.000 0.948 55 F CB 2.054 41.010 39.000 -0.074 0.000 1.154 55 F HN 0.508 8.808 8.300 -0.000 0.000 0.439 56 L N 4.165 125.464 121.223 0.126 0.000 2.386 56 L HA 0.825 5.165 4.340 0.000 0.000 0.271 56 L C -1.368 175.572 176.870 0.116 0.000 0.993 56 L CA -0.709 54.194 54.840 0.105 0.000 0.819 56 L CB 2.053 44.166 42.059 0.090 0.000 1.294 56 L HN 0.328 8.558 8.230 -0.000 0.000 0.414 57 V N 4.132 124.118 119.914 0.119 0.000 2.350 57 V HA 0.390 4.510 4.120 0.000 0.000 0.276 57 V C -0.861 175.369 176.094 0.227 0.000 1.028 57 V CA -0.483 61.929 62.300 0.187 0.000 0.860 57 V CB 0.862 32.821 31.823 0.227 0.000 0.990 57 V HN 0.863 9.053 8.190 -0.000 0.000 0.453 58 H N 3.056 122.214 119.070 0.145 0.000 2.589 58 H HA 0.711 5.267 4.556 0.001 0.000 0.335 58 H C 0.018 175.425 175.328 0.132 0.000 1.019 58 H CA -0.103 56.015 56.048 0.116 0.000 1.213 58 H CB 1.726 31.541 29.762 0.088 0.000 1.472 58 H HN 0.800 9.080 8.280 -0.000 0.000 0.508 59 G N 4.020 112.693 108.800 -0.212 0.000 2.574 59 G HA2 0.316 4.276 3.960 0.000 0.000 0.306 59 G HA3 0.316 4.276 3.960 0.000 0.000 0.306 59 G C -1.264 173.499 174.900 -0.229 0.000 1.334 59 G CA -0.694 44.341 45.100 -0.109 0.000 0.954 59 G HN 0.678 8.968 8.290 -0.000 0.000 0.500 60 E N 2.388 122.524 120.200 -0.105 0.000 2.155 60 E HA 0.307 4.657 4.350 0.000 0.000 0.264 60 E C 0.027 176.631 176.600 0.006 0.000 0.886 60 E CA -0.832 55.541 56.400 -0.045 0.000 0.752 60 E CB 1.302 31.057 29.700 0.092 0.000 1.133 60 E HN 0.477 8.837 8.360 -0.000 0.000 0.414 61 R N 4.592 125.091 120.500 -0.001 0.000 2.489 61 R HA 0.064 4.404 4.340 0.000 0.000 0.287 61 R C 1.089 177.400 176.300 0.019 0.000 1.053 61 R CA 0.036 56.140 56.100 0.007 0.000 1.036 61 R CB 0.487 30.788 30.300 0.002 0.000 0.966 61 R HN 0.726 8.996 8.270 -0.000 0.000 0.432 62 L N 4.981 126.216 121.223 0.020 0.000 2.093 62 L HA -0.182 4.158 4.340 0.000 0.000 0.208 62 L C 2.466 179.348 176.870 0.020 0.000 1.085 62 L CA 1.585 56.439 54.840 0.024 0.000 0.755 62 L CB -0.448 41.625 42.059 0.023 0.000 0.904 62 L HN 0.718 8.948 8.230 -0.000 0.000 0.435 63 R N 0.498 121.006 120.500 0.015 0.000 2.152 63 R HA -0.149 4.192 4.340 0.000 0.000 0.232 63 R C 0.841 177.149 176.300 0.014 0.000 1.117 63 R CA 1.754 57.862 56.100 0.012 0.000 0.981 63 R CB -0.334 29.971 30.300 0.008 0.000 0.870 63 R HN 0.496 8.766 8.270 -0.000 0.000 0.451 64 D N -1.939 118.470 120.400 0.016 0.000 2.523 64 D HA 0.032 4.672 4.640 0.000 0.000 0.269 64 D C -0.376 175.937 176.300 0.022 0.000 1.374 64 D CA -0.333 53.677 54.000 0.017 0.000 0.820 64 D CB 0.468 41.276 40.800 0.013 0.000 1.211 64 D HN 0.022 8.392 8.370 -0.000 0.000 0.502 65 K N -0.656 119.760 120.400 0.027 0.000 3.209 65 K HA -0.176 4.145 4.320 0.000 0.000 0.289 65 K C 0.427 177.049 176.600 0.038 0.000 1.191 65 K CA 1.134 57.444 56.287 0.038 0.000 0.851 65 K CB -3.170 29.356 32.500 0.043 0.000 1.242 65 K HN 0.670 8.920 8.250 -0.000 0.000 0.480 66 T N 0.681 115.249 114.554 0.023 0.000 2.851 66 T HA 0.409 4.759 4.350 0.000 0.000 0.298 66 T C 0.376 175.074 174.700 -0.003 0.000 0.977 66 T CA -0.178 61.931 62.100 0.016 0.000 1.126 66 T CB 0.617 69.492 68.868 0.011 0.000 0.916 66 T HN 0.255 8.495 8.240 -0.000 0.000 0.529 67 V N 8.551 128.460 119.914 -0.008 0.000 2.427 67 V HA 0.226 4.346 4.120 0.000 0.000 0.268 67 V C 1.287 177.351 176.094 -0.050 0.000 1.046 67 V CA 0.023 62.274 62.300 -0.081 0.000 0.970 67 V CB 0.335 32.122 31.823 -0.060 0.000 1.001 67 V HN 0.898 9.088 8.190 -0.000 0.000 0.476 68 I N 2.632 123.167 120.570 -0.058 0.000 4.154 68 I HA 0.491 4.661 4.170 0.000 0.000 0.334 68 I C -0.131 175.999 176.117 0.022 0.000 1.371 68 I CA 0.243 61.538 61.300 -0.008 0.000 1.110 68 I CB 0.874 38.874 38.000 -0.001 0.000 1.085 68 I HN 0.460 8.670 8.210 -0.000 0.000 0.398 69 L N 1.563 122.778 121.223 -0.014 0.000 2.476 69 L HA 0.600 4.940 4.340 0.000 0.000 0.269 69 L C -1.551 175.319 176.870 0.001 0.000 0.965 69 L CA -0.103 54.767 54.840 0.049 0.000 0.845 69 L CB 1.911 44.017 42.059 0.079 0.000 1.259 69 L HN 0.178 8.408 8.230 -0.000 0.000 0.403 70 E N 4.961 125.192 120.200 0.051 0.000 2.432 70 E HA 0.356 4.706 4.350 0.000 0.000 0.272 70 E C -1.755 174.857 176.600 0.020 0.000 0.937 70 E CA -0.417 56.023 56.400 0.066 0.000 0.812 70 E CB 1.667 31.426 29.700 0.099 0.000 1.377 70 E HN 0.630 8.990 8.360 -0.000 0.000 0.399 71 C N 3.746 123.018 119.300 -0.047 0.000 2.346 71 C HA 0.475 4.935 4.460 0.000 0.000 0.326 71 C C -0.247 174.746 174.990 0.006 0.000 1.224 71 C CA -0.354 58.560 59.018 -0.174 0.000 1.408 71 C CB 0.033 27.465 27.740 -0.514 0.000 2.089 71 C HN 0.519 8.749 8.230 -0.000 0.000 0.456 72 V N 8.186 128.137 119.914 0.061 0.000 2.455 72 V HA 0.221 4.341 4.120 0.000 0.000 0.273 72 V C 0.563 176.717 176.094 0.100 0.000 1.045 72 V CA 0.014 62.369 62.300 0.092 0.000 0.976 72 V CB 0.795 32.679 31.823 0.101 0.000 0.993 72 V HN 0.787 8.977 8.190 -0.000 0.000 0.475 73 L N 5.747 127.023 121.223 0.089 0.000 2.439 73 L HA 0.424 4.764 4.340 0.000 0.000 0.269 73 L C 0.564 177.464 176.870 0.051 0.000 1.179 73 L CA -0.022 54.846 54.840 0.047 0.000 0.828 73 L CB 0.512 42.550 42.059 -0.034 0.000 1.106 73 L HN 0.589 8.819 8.230 -0.000 0.000 0.467 74 R N -0.105 120.414 120.500 0.033 0.000 2.808 74 R HA 0.533 4.873 4.340 0.000 0.000 0.272 74 R C 0.758 177.046 176.300 -0.020 0.000 0.995 74 R CA -0.249 55.865 56.100 0.023 0.000 0.917 74 R CB 1.325 31.666 30.300 0.069 0.000 1.217 74 R HN 0.761 9.031 8.270 -0.000 0.000 0.471 75 R N 0.912 121.390 120.500 -0.038 0.000 2.120 75 R HA -0.124 4.217 4.340 0.000 0.000 0.234 75 R C 1.152 177.437 176.300 -0.026 0.000 1.123 75 R CA 2.230 58.294 56.100 -0.061 0.000 0.975 75 R CB -1.056 29.209 30.300 -0.058 0.000 0.866 75 R HN 0.857 9.127 8.270 -0.000 0.000 0.446 76 D N -0.189 120.218 120.400 0.013 0.000 2.336 76 D HA 0.024 4.664 4.640 0.000 0.000 0.228 76 D C 0.761 177.104 176.300 0.072 0.000 1.120 76 D CA -0.371 53.651 54.000 0.035 0.000 0.839 76 D CB -0.890 39.935 40.800 0.041 0.000 0.932 76 D HN 0.561 8.931 8.370 -0.000 0.000 0.509 77 L N 0.238 121.512 121.223 0.083 0.000 2.483 77 L HA 0.170 4.510 4.340 0.000 0.000 0.276 77 L C -0.693 176.280 176.870 0.172 0.000 1.213 77 L CA -0.330 54.606 54.840 0.160 0.000 0.843 77 L CB 0.919 43.075 42.059 0.161 0.000 1.107 77 L HN -0.233 7.997 8.230 -0.000 0.000 0.487 78 V N 5.053 125.110 119.914 0.238 0.000 2.398 78 V HA 0.317 4.437 4.120 0.000 0.000 0.286 78 V C -0.845 175.444 176.094 0.325 0.000 1.026 78 V CA -0.342 62.093 62.300 0.226 0.000 0.868 78 V CB 1.100 33.037 31.823 0.190 0.000 0.982 78 V HN 0.677 8.867 8.190 -0.000 0.000 0.443 79 Y N 4.573 124.948 120.300 0.124 0.000 2.338 79 Y HA 0.535 5.085 4.550 0.000 0.000 0.333 79 Y C -0.225 175.660 175.900 -0.026 0.000 0.968 79 Y CA -0.653 57.514 58.100 0.110 0.000 1.123 79 Y CB 1.590 40.065 38.460 0.026 0.000 1.165 79 Y HN 0.639 8.919 8.280 -0.000 0.000 0.452 80 N N 5.491 123.988 118.700 -0.339 0.000 2.443 80 N HA 0.229 4.970 4.740 0.000 0.000 0.269 80 N C -1.448 173.713 175.510 -0.582 0.000 0.985 80 N CA -0.529 52.271 53.050 -0.417 0.000 0.921 80 N CB 1.020 39.124 38.487 -0.638 0.000 1.195 80 N HN 0.649 9.029 8.380 -0.000 0.000 0.492 81 K N 3.399 123.574 120.400 -0.375 0.000 2.142 81 K HA 0.167 4.488 4.320 0.000 0.000 0.250 81 K C 1.131 177.613 176.600 -0.197 0.000 1.148 81 K CA -0.307 55.727 56.287 -0.421 0.000 1.040 81 K CB 0.784 33.052 32.500 -0.387 0.000 1.569 81 K HN 0.296 8.546 8.250 -0.000 0.000 0.361 82 V N 0.881 120.646 119.914 -0.248 0.000 2.295 82 V HA -0.185 3.935 4.120 0.000 0.000 0.246 82 V C 1.326 177.463 176.094 0.072 0.000 1.049 82 V CA 1.906 64.154 62.300 -0.086 0.000 1.024 82 V CB -0.443 31.342 31.823 -0.063 0.000 0.648 82 V HN 0.837 9.027 8.190 -0.000 0.000 0.447 83 T N -4.359 110.286 114.554 0.151 0.000 2.838 83 T HA 0.426 4.776 4.350 0.000 0.000 0.292 83 T C -2.582 172.247 174.700 0.216 0.000 1.113 83 T CA -1.572 60.631 62.100 0.172 0.000 1.008 83 T CB 1.684 70.667 68.868 0.192 0.000 1.259 83 T HN -0.042 8.198 8.240 -0.000 0.000 0.520 84 P HA 0.097 4.517 4.420 -0.000 0.000 0.234 84 P C 0.930 178.303 177.300 0.121 0.000 1.167 84 P CA 0.812 64.005 63.100 0.155 0.000 0.763 84 P CB -0.092 31.662 31.700 0.090 0.000 0.835 85 T N -6.307 108.350 114.554 0.172 0.000 3.170 85 T HA 0.290 4.640 4.350 0.000 0.000 0.288 85 T C -0.368 174.545 174.700 0.354 0.000 0.992 85 T CA -0.377 61.857 62.100 0.224 0.000 0.909 85 T CB -0.568 68.399 68.868 0.166 0.000 1.133 85 T HN -0.110 8.130 8.240 -0.000 0.000 0.530 86 F N 2.428 122.463 119.950 0.142 0.000 2.671 86 F HA 0.551 5.079 4.527 0.001 0.000 0.332 86 F C -1.217 174.692 175.800 0.182 0.000 1.189 86 F CA -1.488 56.538 58.000 0.043 0.000 0.988 86 F CB 0.993 39.959 39.000 -0.056 0.000 1.258 86 F HN 0.210 8.510 8.300 -0.000 0.000 0.471 87 H N 4.017 122.828 119.070 -0.432 0.000 2.622 87 H HA 0.570 5.127 4.556 0.002 0.000 0.363 87 H C -1.042 173.793 175.328 -0.822 0.000 1.151 87 H CA -1.066 54.629 56.048 -0.588 0.000 1.184 87 H CB 2.024 31.765 29.762 -0.034 0.000 1.643 87 H HN 0.727 9.007 8.280 -0.000 0.000 0.531 88 H N -0.433 118.225 119.070 -0.686 0.000 2.946 88 H HA 0.504 5.060 4.556 -0.000 0.000 0.365 88 H C -1.499 173.723 175.328 -0.176 0.000 1.197 88 H CA -1.290 54.426 56.048 -0.553 0.000 1.131 88 H CB 1.158 30.348 29.762 -0.954 0.000 1.849 88 H HN 0.780 9.060 8.280 -0.000 0.000 0.555 89 W N 0.479 121.855 121.300 0.126 0.000 3.042 89 W HA 0.789 5.448 4.660 -0.000 0.000 0.342 89 W C -1.554 175.168 176.519 0.338 0.000 1.240 89 W CA -1.374 56.083 57.345 0.186 0.000 1.166 89 W CB 1.685 31.263 29.460 0.196 0.000 1.469 89 W HN 0.856 9.036 8.180 -0.000 0.000 0.579 90 R N 1.910 122.707 120.500 0.496 0.000 2.604 90 R HA 0.685 5.025 4.340 0.000 0.000 0.281 90 R C -1.959 174.567 176.300 0.377 0.000 1.020 90 R CA -0.728 55.569 56.100 0.329 0.000 0.899 90 R CB 1.685 32.104 30.300 0.198 0.000 1.205 90 R HN 0.762 9.032 8.270 -0.000 0.000 0.450 91 I N 5.163 125.953 120.570 0.366 0.000 2.439 91 I HA 0.390 4.560 4.170 0.000 0.000 0.283 91 I C 0.845 177.081 176.117 0.197 0.000 1.023 91 I CA 0.048 61.527 61.300 0.297 0.000 1.100 91 I CB 1.769 39.987 38.000 0.364 0.000 1.238 91 I HN 1.049 9.259 8.210 -0.000 0.000 0.445 92 G N 5.805 114.687 108.800 0.137 0.000 2.565 92 G HA2 -0.345 3.616 3.960 0.000 0.000 0.295 92 G HA3 -0.345 3.616 3.960 0.000 0.000 0.295 92 G C 0.371 175.306 174.900 0.060 0.000 1.165 92 G CA 0.665 45.817 45.100 0.088 0.000 0.977 92 G HN 0.789 9.079 8.290 -0.000 0.000 0.546 93 D N 0.485 120.902 120.400 0.029 0.000 2.431 93 D HA 0.323 4.963 4.640 0.000 0.000 0.213 93 D C 0.544 176.800 176.300 -0.073 0.000 1.130 93 D CA 0.428 54.417 54.000 -0.018 0.000 0.834 93 D CB 0.192 40.975 40.800 -0.028 0.000 0.985 93 D HN 0.445 8.815 8.370 -0.000 0.000 0.504 94 K N 0.565 120.931 120.400 -0.056 0.000 2.258 94 K HA 0.426 4.746 4.320 0.000 0.000 0.284 94 K C 0.021 176.385 176.600 -0.392 0.000 1.051 94 K CA -0.615 55.539 56.287 -0.222 0.000 0.923 94 K CB 1.247 33.703 32.500 -0.073 0.000 1.046 94 K HN 0.202 8.452 8.250 -0.000 0.000 0.474 95 K N 1.907 121.906 120.400 -0.668 0.000 2.292 95 K HA 0.599 4.919 4.320 0.000 0.000 0.257 95 K C -0.975 175.141 176.600 -0.806 0.000 0.940 95 K CA -0.540 55.430 56.287 -0.528 0.000 0.811 95 K CB 1.228 33.547 32.500 -0.302 0.000 1.120 95 K HN 0.367 8.617 8.250 -0.000 0.000 0.428 96 F N 0.038 119.776 119.950 -0.354 0.000 2.588 96 F HA 0.690 5.217 4.527 -0.001 0.000 0.314 96 F C 0.548 175.855 175.800 -0.823 0.000 1.069 96 F CA -0.802 56.823 58.000 -0.624 0.000 0.931 96 F CB 2.624 40.924 39.000 -1.167 0.000 1.260 96 F HN 0.595 8.895 8.300 -0.000 0.000 0.465 97 G N 1.162 109.734 108.800 -0.380 0.000 2.692 97 G HA2 0.749 4.709 3.960 0.000 0.000 0.291 97 G HA3 0.749 4.709 3.960 0.000 0.000 0.291 97 G C -2.504 172.250 174.900 -0.243 0.000 1.423 97 G CA -0.779 44.049 45.100 -0.454 0.000 0.843 97 G HN 0.376 8.666 8.290 -0.000 0.000 0.486 98 L N 0.122 121.194 121.223 -0.251 0.000 2.431 98 L HA 0.609 4.949 4.340 0.000 0.000 0.266 98 L C 0.091 176.707 176.870 -0.424 0.000 0.978 98 L CA -0.568 54.004 54.840 -0.448 0.000 0.822 98 L CB 2.327 43.814 42.059 -0.953 0.000 1.310 98 L HN 0.504 8.734 8.230 -0.000 0.000 0.409 99 T N 3.045 117.392 114.554 -0.344 0.000 2.743 99 T HA 0.584 4.934 4.350 0.000 0.000 0.292 99 T C -0.263 174.221 174.700 -0.360 0.000 0.972 99 T CA -0.114 61.846 62.100 -0.233 0.000 0.967 99 T CB -0.007 68.788 68.868 -0.123 0.000 0.926 99 T HN 0.066 8.306 8.240 -0.000 0.000 0.459 100 F N 1.518 121.430 119.950 -0.063 0.000 2.371 100 F HA 0.278 4.806 4.527 0.002 0.000 0.329 100 F C 1.921 177.698 175.800 -0.039 0.000 1.107 100 F CA -0.626 57.328 58.000 -0.078 0.000 1.137 100 F CB 0.882 39.808 39.000 -0.124 0.000 1.214 100 F HN 0.539 8.839 8.300 -0.000 0.000 0.536 101 Q N 0.370 120.270 119.800 0.167 0.000 2.378 101 Q HA 0.044 4.384 4.340 0.000 0.000 0.205 101 Q C -0.099 175.953 176.000 0.087 0.000 0.954 101 Q CA 0.706 56.565 55.803 0.094 0.000 0.901 101 Q CB 0.153 28.934 28.738 0.070 0.000 0.981 101 Q HN 0.671 8.941 8.270 -0.000 0.000 0.483 102 S N -2.290 113.472 115.700 0.104 0.000 2.547 102 S HA 0.291 4.761 4.470 0.000 0.000 0.270 102 S C -2.698 171.914 174.600 0.021 0.000 1.150 102 S CA -1.306 56.928 58.200 0.056 0.000 0.850 102 S CB 1.707 64.929 63.200 0.037 0.000 1.118 102 S HN -0.294 8.016 8.310 -0.000 0.000 0.461 103 P HA -0.018 4.402 4.420 -0.000 0.000 0.216 103 P C 1.626 178.886 177.300 -0.066 0.000 1.150 103 P CA 2.042 65.126 63.100 -0.028 0.000 0.837 103 P CB -0.167 31.535 31.700 0.004 0.000 0.786 104 A N -0.098 122.699 122.820 -0.038 0.000 1.902 104 A HA -0.235 4.085 4.320 0.000 0.000 0.217 104 A C 2.016 179.559 177.584 -0.069 0.000 1.181 104 A CA 2.161 54.175 52.037 -0.038 0.000 0.623 104 A CB -1.446 17.548 19.000 -0.011 0.000 0.818 104 A HN 0.089 8.239 8.150 -0.000 0.000 0.443 105 D N -0.100 120.256 120.400 -0.074 0.000 2.117 105 D HA -0.025 4.616 4.640 0.000 0.000 0.197 105 D C 2.232 178.302 176.300 -0.383 0.000 0.987 105 D CA 1.504 55.453 54.000 -0.085 0.000 0.829 105 D CB -0.388 40.445 40.800 0.054 0.000 0.961 105 D HN 0.413 8.784 8.370 -0.000 0.000 0.460 106 A N 0.704 123.086 122.820 -0.731 0.000 1.933 106 A HA -0.164 4.156 4.320 0.000 0.000 0.218 106 A C 2.165 179.483 177.584 -0.444 0.000 1.175 106 A CA 1.117 52.325 52.037 -1.381 0.000 0.628 106 A CB -0.309 18.004 19.000 -1.146 0.000 0.814 106 A HN 0.105 8.255 8.150 -0.000 0.000 0.444 107 R N -0.671 119.709 120.500 -0.199 0.000 2.075 107 R HA -0.043 4.298 4.340 0.000 0.000 0.232 107 R C 2.520 178.790 176.300 -0.050 0.000 1.126 107 R CA 1.146 57.212 56.100 -0.057 0.000 0.963 107 R CB -0.456 29.819 30.300 -0.042 0.000 0.858 107 R HN 0.505 8.775 8.270 -0.000 0.000 0.435 108 A N 0.780 123.569 122.820 -0.052 0.000 1.902 108 A HA -0.198 4.122 4.320 0.000 0.000 0.217 108 A C 1.950 179.542 177.584 0.013 0.000 1.181 108 A CA 1.139 53.169 52.037 -0.012 0.000 0.623 108 A CB -0.605 18.404 19.000 0.016 0.000 0.818 108 A HN 0.356 8.506 8.150 -0.000 0.000 0.443 109 F N 1.109 120.995 119.950 -0.107 0.000 2.113 109 F HA -0.156 4.373 4.527 0.002 0.000 0.297 109 F C 1.956 177.724 175.800 -0.054 0.000 1.103 109 F CA 2.104 60.090 58.000 -0.024 0.000 1.248 109 F CB -0.262 38.786 39.000 0.081 0.000 0.999 109 F HN 0.385 8.685 8.300 -0.000 0.000 0.475 110 D N 0.208 120.642 120.400 0.056 0.000 2.117 110 D HA -0.215 4.425 4.640 0.000 0.000 0.197 110 D C 2.434 178.554 176.300 -0.300 0.000 0.987 110 D CA 2.159 56.070 54.000 -0.149 0.000 0.829 110 D CB -0.208 40.602 40.800 0.016 0.000 0.961 110 D HN 0.224 8.594 8.370 -0.000 0.000 0.460 111 R N 0.318 120.708 120.500 -0.184 0.000 2.081 111 R HA 0.051 4.391 4.340 0.000 0.000 0.235 111 R C 2.610 178.786 176.300 -0.207 0.000 1.131 111 R CA 1.972 57.971 56.100 -0.169 0.000 0.960 111 R CB -2.048 28.196 30.300 -0.093 0.000 0.856 111 R HN 0.374 8.644 8.270 -0.000 0.000 0.436 112 G N 0.888 109.551 108.800 -0.228 0.000 2.421 112 G HA2 -0.132 3.828 3.960 0.000 0.000 0.216 112 G HA3 -0.132 3.828 3.960 0.000 0.000 0.216 112 G C 1.610 176.252 174.900 -0.431 0.000 1.171 112 G CA 0.881 45.843 45.100 -0.229 0.000 0.775 112 G HN 0.408 8.698 8.290 -0.000 0.000 0.543 113 I N 0.788 120.996 120.570 -0.604 0.000 2.208 113 I HA -0.127 4.044 4.170 0.000 0.000 0.245 113 I C 2.851 178.648 176.117 -0.533 0.000 1.097 113 I CA 1.191 62.103 61.300 -0.646 0.000 1.363 113 I CB -0.826 36.698 38.000 -0.792 0.000 1.051 113 I HN 0.207 8.417 8.210 -0.000 0.000 0.413 114 R N 0.083 120.306 120.500 -0.462 0.000 2.092 114 R HA -0.170 4.170 4.340 0.000 0.000 0.231 114 R C 2.378 178.484 176.300 -0.324 0.000 1.119 114 R CA 1.081 56.963 56.100 -0.363 0.000 0.970 114 R CB -0.288 29.836 30.300 -0.294 0.000 0.864 114 R HN 0.179 8.449 8.270 -0.000 0.000 0.440 115 R N 1.021 121.335 120.500 -0.309 0.000 2.081 115 R HA -0.059 4.281 4.340 0.000 0.000 0.235 115 R C 2.035 178.060 176.300 -0.460 0.000 1.131 115 R CA 1.691 57.643 56.100 -0.246 0.000 0.960 115 R CB -0.478 29.793 30.300 -0.047 0.000 0.856 115 R HN 0.212 8.482 8.270 -0.000 0.000 0.436 116 A N 0.713 123.038 122.820 -0.824 0.000 1.902 116 A HA -0.111 4.209 4.320 0.000 0.000 0.217 116 A C 2.002 179.123 177.584 -0.773 0.000 1.181 116 A CA 1.484 52.925 52.037 -0.993 0.000 0.623 116 A CB -0.509 17.961 19.000 -0.883 0.000 0.818 116 A HN 0.292 8.442 8.150 -0.000 0.000 0.443 117 I N -0.083 120.150 120.570 -0.561 0.000 2.315 117 I HA -0.188 3.982 4.170 0.000 0.000 0.248 117 I C 2.316 178.200 176.117 -0.388 0.000 1.117 117 I CA 1.581 62.609 61.300 -0.454 0.000 1.404 117 I CB -1.488 36.317 38.000 -0.326 0.000 1.071 117 I HN 0.515 8.725 8.210 -0.000 0.000 0.419 118 E N 0.780 120.787 120.200 -0.322 0.000 2.077 118 E HA -0.243 4.108 4.350 0.000 0.000 0.193 118 E C 1.614 178.087 176.600 -0.211 0.000 0.989 118 E CA 1.440 57.709 56.400 -0.219 0.000 0.800 118 E CB 0.170 29.775 29.700 -0.158 0.000 0.746 118 E HN 0.383 8.743 8.360 -0.000 0.000 0.452 119 D N 0.068 120.310 120.400 -0.262 0.000 2.183 119 D HA -0.121 4.520 4.640 0.000 0.000 0.203 119 D C 1.893 178.005 176.300 -0.312 0.000 0.969 119 D CA 0.377 54.288 54.000 -0.149 0.000 0.842 119 D CB -0.112 40.765 40.800 0.128 0.000 0.957 119 D HN 0.161 8.531 8.370 -0.000 0.000 0.484 120 L N 0.620 121.361 121.223 -0.805 0.000 2.056 120 L HA 0.012 4.352 4.340 0.000 0.000 0.207 120 L C 0.496 177.196 176.870 -0.283 0.000 1.078 120 L CA 1.188 55.566 54.840 -0.770 0.000 0.749 120 L CB -0.417 41.082 42.059 -0.934 0.000 0.901 120 L HN -0.277 7.953 8.230 -0.000 0.000 0.433 121 S N 2.060 117.609 115.700 -0.251 0.000 2.430 121 S HA 0.269 4.739 4.470 0.000 0.000 0.282 121 S C -0.093 174.454 174.600 -0.088 0.000 1.186 121 S CA -0.523 57.591 58.200 -0.145 0.000 1.060 121 S CB 0.186 63.301 63.200 -0.142 0.000 0.966 121 S HN 0.329 8.639 8.310 -0.000 0.000 0.501 122 Q N 1.366 121.134 119.800 -0.054 0.000 2.378 122 Q HA 0.796 5.136 4.340 0.000 0.000 0.276 122 Q C 0.524 176.510 176.000 -0.023 0.000 1.083 122 Q CA -0.653 55.133 55.803 -0.028 0.000 0.856 122 Q CB 1.800 30.534 28.738 -0.007 0.000 1.383 122 Q HN 0.870 9.140 8.270 -0.000 0.000 0.458 123 G N 0.000 108.791 108.800 -0.015 0.000 5.446 123 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 123 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 123 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 123 G HN 0.000 8.290 8.290 -0.000 0.000 0.925