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 3pdz_2_A DATA FIRST_RESID 1 DATA SEQUENCE PKPGDIFEVE LAKNDNSLGI SVTGGVNTSV RHGGIYVKAV IPQGAAESDG DATA SEQUENCE RIHKGDRVLA VNGVSLEGAT HKQAVETLRN TGQVVHLLLE KGQSPT 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 P HA 0.000 4.421 4.420 0.001 0.000 0.216 1 P C 0.000 177.303 177.300 0.004 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.701 31.700 0.001 0.000 0.726 2 K N 0.990 121.395 120.400 0.007 0.000 2.562 2 K HA 0.389 4.714 4.320 0.008 0.000 0.267 2 K C -2.336 174.273 176.600 0.015 0.000 0.938 2 K CA -0.942 55.351 56.287 0.010 0.000 0.840 2 K CB 2.449 34.955 32.500 0.009 0.000 1.390 2 K HN -0.087 8.169 8.250 0.009 0.000 0.428 3 P HA 0.038 4.476 4.420 0.031 0.000 0.296 3 P C 0.321 177.639 177.300 0.030 0.000 1.295 3 P CA 0.054 63.170 63.100 0.028 0.000 0.754 3 P CB 0.529 32.246 31.700 0.029 0.000 1.311 4 G N -2.996 105.827 108.800 0.038 0.000 2.267 4 G HA2 -0.434 3.546 3.960 0.033 0.000 0.257 4 G HA3 -0.434 3.540 3.960 0.023 0.000 0.257 4 G C -0.376 174.543 174.900 0.032 0.000 0.998 4 G CA 0.085 45.203 45.100 0.032 0.000 0.620 4 G HN 0.415 8.734 8.290 0.048 0.000 0.529 5 D N 1.827 122.254 120.400 0.044 0.000 2.400 5 D HA -0.065 4.596 4.640 0.035 0.000 0.238 5 D C -1.055 175.285 176.300 0.067 0.000 1.157 5 D CA 1.086 55.117 54.000 0.051 0.000 0.889 5 D CB 0.850 41.686 40.800 0.060 0.000 1.199 5 D HN -0.233 8.055 8.370 0.045 0.109 0.436 6 I N 0.616 121.213 120.570 0.045 0.000 2.498 6 I HA -0.100 4.040 4.170 -0.050 0.000 0.301 6 I C -1.007 175.159 176.117 0.082 0.000 0.984 6 I CA -0.755 60.544 61.300 -0.002 0.000 1.204 6 I CB 2.029 39.996 38.000 -0.054 0.000 1.362 6 I HN -0.027 8.206 8.210 0.038 0.000 0.471 7 F N 5.526 125.465 119.950 -0.019 0.000 2.613 7 F HA 0.479 5.004 4.527 -0.003 0.000 0.310 7 F C -2.476 173.314 175.800 -0.016 0.000 1.085 7 F CA -2.153 55.842 58.000 -0.009 0.000 0.945 7 F CB 3.810 42.809 39.000 -0.003 0.000 1.298 7 F HN 0.152 8.107 8.300 -0.392 0.111 0.455 8 E N 1.188 121.521 120.200 0.222 0.000 2.238 8 E HA 0.632 5.150 4.350 -0.103 -0.229 0.267 8 E C -1.439 175.324 176.600 0.271 0.000 0.887 8 E CA -1.986 54.464 56.400 0.084 0.000 0.769 8 E CB 3.265 32.938 29.700 -0.044 0.000 1.187 8 E HN 0.050 8.594 8.360 0.306 0.000 0.416 9 V N 1.190 121.226 119.914 0.203 0.000 2.350 9 V HA 0.284 4.552 4.120 0.247 0.000 0.276 9 V C -1.890 174.322 176.094 0.197 0.000 1.028 9 V CA -2.113 60.319 62.300 0.221 0.000 0.860 9 V CB 1.866 33.811 31.823 0.203 0.000 0.990 9 V HN 1.078 9.196 8.190 0.077 0.118 0.453 10 E N 10.597 130.914 120.200 0.196 0.000 2.490 10 E HA 0.253 4.943 4.350 0.245 -0.193 0.232 10 E C -1.607 175.046 176.600 0.088 0.000 1.091 10 E CA -1.673 54.832 56.400 0.175 0.000 1.050 10 E CB -0.047 29.728 29.700 0.124 0.000 1.342 10 E HN 0.379 8.843 8.360 0.173 0.000 0.454 11 L N 2.958 124.229 121.223 0.080 0.000 2.439 11 L HA 0.199 4.562 4.340 0.038 0.000 0.259 11 L C -1.819 175.071 176.870 0.033 0.000 1.129 11 L CA -1.095 53.773 54.840 0.046 0.000 0.803 11 L CB 3.554 45.637 42.059 0.039 0.000 1.161 11 L HN -0.070 8.219 8.230 0.098 0.000 0.462 12 A N 0.029 122.861 122.820 0.020 0.000 2.478 12 A HA 0.145 4.472 4.320 0.011 0.000 0.327 12 A C 0.147 177.739 177.584 0.013 0.000 1.431 12 A CA -1.016 51.028 52.037 0.012 0.000 1.014 12 A CB -0.239 18.764 19.000 0.006 0.000 1.143 12 A HN 0.266 8.426 8.150 0.018 0.000 0.532 13 K N 4.565 124.975 120.400 0.016 0.000 2.147 13 K HA -0.267 4.193 4.320 0.014 -0.131 0.205 13 K C 1.348 177.954 176.600 0.009 0.000 1.049 13 K CA 1.617 57.912 56.287 0.014 0.000 0.936 13 K CB 0.051 32.562 32.500 0.018 0.000 0.722 13 K HN 0.091 8.341 8.250 0.019 0.012 0.446 14 N N -0.589 118.115 118.700 0.007 0.000 3.254 14 N HA -0.078 4.665 4.740 0.004 0.000 0.308 14 N C -1.302 174.210 175.510 0.003 0.000 1.281 14 N CA 0.858 53.910 53.050 0.004 0.000 1.212 14 N CB -0.555 37.933 38.487 0.002 0.000 1.478 14 N HN -0.109 8.257 8.380 0.007 0.018 0.548 15 D N 0.327 120.729 120.400 0.004 0.000 1.294 15 D HA 0.008 4.649 4.640 0.002 0.000 0.844 15 D C -1.178 175.124 176.300 0.003 0.000 0.420 15 D CA 1.161 55.162 54.000 0.003 0.000 1.370 15 D CB 1.309 42.110 40.800 0.002 0.000 0.992 15 D HN -0.015 8.288 8.370 0.005 0.070 0.399 16 N N -1.129 117.574 118.700 0.004 0.000 2.636 16 N HA 0.140 4.882 4.740 0.004 0.000 0.261 16 N C -1.985 173.529 175.510 0.006 0.000 1.195 16 N CA 0.045 53.097 53.050 0.004 0.000 0.902 16 N CB 2.644 41.133 38.487 0.003 0.000 1.627 16 N HN -0.619 7.765 8.380 0.005 0.000 0.491 17 S N 0.829 116.533 115.700 0.006 0.000 2.646 17 S HA 0.111 4.586 4.470 0.009 0.000 0.273 17 S C -0.738 173.866 174.600 0.007 0.000 1.168 17 S CA -0.240 57.964 58.200 0.007 0.000 1.013 17 S CB 1.251 64.455 63.200 0.007 0.000 1.098 17 S HN -0.085 8.228 8.310 0.005 0.000 0.544 18 L N -1.784 119.444 121.223 0.008 0.000 2.642 18 L HA 0.100 4.443 4.340 0.004 0.000 0.229 18 L C 0.808 177.681 176.870 0.005 0.000 1.179 18 L CA -0.344 54.500 54.840 0.007 0.000 0.834 18 L CB 0.756 42.821 42.059 0.010 0.000 1.515 18 L HN 0.186 8.422 8.230 0.010 0.000 0.512 19 G N -2.431 106.370 108.800 0.002 0.000 5.528 19 G HA2 0.102 4.066 3.960 0.006 0.000 0.194 19 G HA3 0.102 4.173 3.960 -0.002 -0.112 0.194 19 G C -1.969 172.930 174.900 -0.001 0.000 0.679 19 G CA 0.131 45.232 45.100 0.001 0.000 0.640 19 G HN 0.190 8.479 8.290 -0.001 0.000 0.397 20 I N -0.220 120.353 120.570 0.005 0.000 2.441 20 I HA 0.138 4.387 4.170 -0.003 -0.081 0.295 20 I C -1.736 174.389 176.117 0.013 0.000 0.994 20 I CA -1.545 59.757 61.300 0.004 0.000 1.144 20 I CB 3.636 41.638 38.000 0.004 0.000 1.314 20 I HN -0.436 7.780 8.210 0.010 0.000 0.445 21 S N 7.821 123.524 115.700 0.006 0.000 2.409 21 S HA 0.192 4.671 4.470 0.016 0.000 0.308 21 S C -1.220 173.367 174.600 -0.022 0.000 1.080 21 S CA -1.550 56.651 58.200 0.001 0.000 1.081 21 S CB -0.403 62.794 63.200 -0.005 0.000 1.009 21 S HN -0.024 8.287 8.310 0.002 0.000 0.502 22 V N 3.761 123.660 119.914 -0.026 0.000 2.743 22 V HA 0.249 4.416 4.120 -0.053 -0.079 0.301 22 V C -1.066 174.784 176.094 -0.405 0.000 1.057 22 V CA -2.277 59.969 62.300 -0.089 0.000 1.006 22 V CB 1.294 33.142 31.823 0.043 0.000 1.024 22 V HN -0.192 8.013 8.190 0.025 0.000 0.473 23 T N -0.702 113.624 114.554 -0.380 0.000 2.681 23 T HA 0.137 3.832 4.350 -1.092 0.000 0.296 23 T C -0.389 174.201 174.700 -0.183 0.000 1.157 23 T CA -1.314 60.485 62.100 -0.502 0.000 1.025 23 T CB 2.829 71.558 68.868 -0.231 0.000 1.441 23 T HN -0.390 7.755 8.240 -0.159 0.000 0.504 24 G N -0.306 108.448 108.800 -0.077 0.000 2.574 24 G HA2 -0.454 3.515 3.960 0.015 0.000 0.301 24 G HA3 -0.454 3.540 3.960 0.056 0.000 0.301 24 G C 0.373 175.360 174.900 0.145 0.000 1.166 24 G CA 1.160 46.284 45.100 0.041 0.000 0.971 24 G HN 0.131 8.354 8.290 -0.110 0.000 0.542 25 G N 2.852 111.773 108.800 0.202 0.000 4.300 25 G HA2 -0.500 3.717 3.960 0.209 0.000 0.222 25 G HA3 -0.500 3.623 3.960 0.212 -0.035 0.222 25 G C -0.143 174.826 174.900 0.116 0.000 1.344 25 G CA 0.634 45.849 45.100 0.192 0.000 1.014 25 G HN 0.191 8.641 8.290 0.266 0.000 0.641 26 V N 2.178 122.152 119.914 0.101 0.000 2.877 26 V HA -0.284 3.861 4.120 0.042 0.000 0.294 26 V C 0.127 176.246 176.094 0.041 0.000 1.280 26 V CA 0.879 63.213 62.300 0.056 0.000 1.372 26 V CB -0.830 31.024 31.823 0.052 0.000 0.867 26 V HN 0.077 8.307 8.190 0.140 0.044 0.513 27 N N 3.621 122.336 118.700 0.025 0.000 3.193 27 N HA -0.081 4.729 4.740 0.037 -0.048 0.312 27 N C -0.859 174.669 175.510 0.030 0.000 1.261 27 N CA 0.110 53.176 53.050 0.027 0.000 1.208 27 N CB -1.458 37.039 38.487 0.016 0.000 1.471 27 N HN 0.324 8.715 8.380 0.017 0.000 0.548 28 T N 0.755 115.324 114.554 0.026 0.000 3.689 28 T HA 0.178 4.539 4.350 0.018 0.000 0.293 28 T C 0.124 174.824 174.700 0.001 0.000 0.955 28 T CA 0.877 62.986 62.100 0.015 0.000 1.130 28 T CB 1.298 70.172 68.868 0.011 0.000 1.138 28 T HN 0.113 8.299 8.240 0.027 0.070 0.477 29 S N 2.034 117.727 115.700 -0.012 0.000 2.404 29 S HA 0.139 4.584 4.470 -0.041 0.000 0.223 29 S C 1.085 175.631 174.600 -0.089 0.000 1.040 29 S CA 1.270 59.442 58.200 -0.047 0.000 0.957 29 S CB 1.037 64.204 63.200 -0.055 0.000 0.826 29 S HN -0.000 8.309 8.310 -0.002 0.000 0.491 30 V N -0.285 119.582 119.914 -0.078 0.000 3.751 30 V HA 0.039 3.945 4.120 -0.356 0.000 0.279 30 V C 0.249 176.356 176.094 0.023 0.000 1.010 30 V CA -1.117 61.112 62.300 -0.118 0.000 1.015 30 V CB 0.649 32.508 31.823 0.061 0.000 1.240 30 V HN -0.843 7.330 8.190 -0.028 0.000 0.438 31 R N -0.747 119.837 120.500 0.141 0.000 2.081 31 R HA -0.282 4.099 4.340 0.067 0.000 0.235 31 R C 0.180 176.633 176.300 0.255 0.000 1.131 31 R CA 2.327 58.533 56.100 0.176 0.000 0.960 31 R CB 0.402 30.829 30.300 0.212 0.000 0.856 31 R HN 0.655 9.046 8.270 0.202 0.000 0.436 32 H N -9.695 109.411 119.070 0.060 0.000 1.943 32 H HA 0.067 4.639 4.556 0.028 0.000 0.139 32 H C -1.455 173.902 175.328 0.049 0.000 0.981 32 H CA -0.388 55.685 56.048 0.042 0.000 0.749 32 H CB 0.601 30.383 29.762 0.033 0.000 0.643 32 H HN -0.495 8.074 8.280 0.483 0.000 0.334 33 G N -1.000 107.630 108.800 -0.283 0.000 4.657 33 G HA2 -0.052 4.047 3.960 -0.066 0.000 0.213 33 G HA3 -0.052 3.802 3.960 -0.269 -0.056 0.213 33 G C -0.522 174.264 174.900 -0.190 0.000 0.912 33 G CA -0.119 44.848 45.100 -0.221 0.000 0.815 33 G HN -0.014 7.990 8.290 -0.477 0.000 0.384 34 G N -0.331 108.420 108.800 -0.083 0.000 2.448 34 G HA2 0.428 4.325 3.960 -0.104 0.000 0.285 34 G HA3 0.428 4.395 3.960 0.012 0.000 0.285 34 G C -1.227 173.740 174.900 0.112 0.000 1.176 34 G CA -1.862 43.230 45.100 -0.014 0.000 0.852 34 G HN -0.513 7.790 8.290 0.022 0.000 0.530 35 I N 1.398 121.947 120.570 -0.037 0.000 2.713 35 I HA 0.057 4.358 4.170 0.218 0.000 0.300 35 I C -2.176 173.862 176.117 -0.131 0.000 1.009 35 I CA -0.095 61.236 61.300 0.052 0.000 1.305 35 I CB 2.557 40.575 38.000 0.030 0.000 1.430 35 I HN -0.524 7.617 8.210 -0.115 0.000 0.546 36 Y N 3.122 123.431 120.300 0.015 0.000 2.317 36 Y HA 0.279 5.056 4.550 0.025 -0.212 0.325 36 Y C -0.353 175.545 175.900 -0.002 0.000 1.066 36 Y CA -1.968 56.140 58.100 0.014 0.000 1.203 36 Y CB 1.348 39.816 38.460 0.014 0.000 1.127 36 Y HN -0.326 8.119 8.280 0.276 0.000 0.451 37 V N 3.448 123.419 119.914 0.095 0.000 2.901 37 V HA -0.143 3.994 4.120 0.029 0.000 0.307 37 V C -0.698 175.431 176.094 0.059 0.000 1.084 37 V CA 0.843 63.177 62.300 0.058 0.000 1.184 37 V CB 0.969 32.823 31.823 0.052 0.000 0.941 37 V HN -0.260 8.015 8.190 0.051 -0.055 0.493 38 K N 8.412 128.820 120.400 0.014 0.000 2.067 38 K HA -0.119 4.211 4.320 0.018 0.000 0.203 38 K C -0.616 175.998 176.600 0.022 0.000 1.048 38 K CA 1.337 57.628 56.287 0.007 0.000 0.954 38 K CB 1.029 33.512 32.500 -0.028 0.000 0.737 38 K HN 0.423 8.668 8.250 -0.008 0.000 0.444 39 A N -4.772 118.059 122.820 0.018 0.000 2.515 39 A HA 0.181 4.522 4.320 0.035 0.000 0.292 39 A C -3.173 174.415 177.584 0.007 0.000 1.065 39 A CA -0.388 51.661 52.037 0.020 0.000 0.641 39 A CB 2.347 21.356 19.000 0.014 0.000 1.306 39 A HN -0.641 7.515 8.150 0.009 0.000 0.441 40 V N -2.665 117.247 119.914 -0.004 0.000 2.348 40 V HA 0.296 4.401 4.120 -0.026 0.000 0.270 40 V C -1.360 174.724 176.094 -0.017 0.000 1.037 40 V CA -1.486 60.798 62.300 -0.026 0.000 0.872 40 V CB -0.146 31.637 31.823 -0.066 0.000 1.002 40 V HN 0.089 8.282 8.190 0.004 0.000 0.464 41 I N 9.266 129.828 120.570 -0.013 0.000 2.436 41 I HA 0.235 4.402 4.170 -0.005 0.000 0.289 41 I C -1.088 175.023 176.117 -0.010 0.000 1.083 41 I CA -3.660 57.636 61.300 -0.007 0.000 1.372 41 I CB -0.085 37.914 38.000 -0.002 0.000 1.408 41 I HN 0.149 8.352 8.210 -0.012 0.000 0.516 42 P HA -0.069 4.579 4.420 -0.012 -0.235 0.238 42 P C -1.249 176.047 177.300 -0.005 0.000 1.649 42 P CA 0.719 63.814 63.100 -0.008 0.000 0.960 42 P CB -1.496 30.201 31.700 -0.005 0.000 1.911 43 Q N -3.001 116.796 119.800 -0.006 0.000 2.486 43 Q HA 0.133 4.471 4.340 -0.003 0.000 0.204 43 Q C 0.248 176.246 176.000 -0.003 0.000 0.736 43 Q CA 0.473 56.274 55.803 -0.003 0.000 0.933 43 Q CB 3.436 32.174 28.738 -0.000 0.000 1.308 43 Q HN 0.482 8.676 8.270 -0.008 0.072 0.469 44 G N -1.728 107.070 108.800 -0.004 0.000 2.528 44 G HA2 0.302 4.261 3.960 -0.001 0.000 0.289 44 G HA3 0.302 4.426 3.960 -0.001 -0.166 0.289 44 G C -0.685 174.211 174.900 -0.006 0.000 1.192 44 G CA -0.886 44.212 45.100 -0.003 0.000 0.921 44 G HN -0.782 7.505 8.290 -0.005 0.000 0.512 45 A N -0.728 122.090 122.820 -0.004 0.000 2.186 45 A HA -0.313 4.004 4.320 -0.005 0.000 0.219 45 A C 1.257 178.835 177.584 -0.010 0.000 1.159 45 A CA 2.692 54.727 52.037 -0.004 0.000 0.680 45 A CB -0.293 18.707 19.000 0.001 0.000 0.787 45 A HN 0.023 8.173 8.150 -0.001 0.000 0.467 46 A N -1.639 121.173 122.820 -0.014 0.000 1.840 46 A HA -0.266 4.042 4.320 -0.021 0.000 0.214 46 A C 1.866 179.420 177.584 -0.051 0.000 1.198 46 A CA 2.984 55.005 52.037 -0.027 0.000 0.608 46 A CB -0.581 18.405 19.000 -0.023 0.000 0.839 46 A HN 0.228 8.300 8.150 -0.010 0.072 0.443 47 E N -0.878 119.295 120.200 -0.045 0.000 2.085 47 E HA -0.401 3.900 4.350 -0.082 0.000 0.194 47 E C 2.038 178.612 176.600 -0.044 0.000 0.994 47 E CA 2.377 58.745 56.400 -0.053 0.000 0.801 47 E CB -1.139 28.541 29.700 -0.033 0.000 0.743 47 E HN -0.171 8.170 8.360 -0.032 0.000 0.453 48 S N -0.643 115.040 115.700 -0.028 0.000 2.398 48 S HA -0.336 4.124 4.470 -0.016 0.000 0.220 48 S C 2.009 176.597 174.600 -0.020 0.000 1.038 48 S CA 3.033 61.221 58.200 -0.019 0.000 1.080 48 S CB 0.139 63.332 63.200 -0.011 0.000 1.039 48 S HN -0.593 7.696 8.310 -0.023 0.007 0.419 49 D N -0.090 120.298 120.400 -0.019 0.000 2.123 49 D HA -0.168 4.467 4.640 -0.007 0.000 0.196 49 D C 1.012 177.296 176.300 -0.027 0.000 0.992 49 D CA 2.230 56.222 54.000 -0.014 0.000 0.833 49 D CB 0.653 41.450 40.800 -0.005 0.000 0.954 49 D HN -0.602 7.758 8.370 -0.017 0.000 0.455 50 G N -2.082 106.680 108.800 -0.064 0.000 2.248 50 G HA2 -0.368 3.518 3.960 -0.196 0.000 0.252 50 G HA3 -0.368 3.535 3.960 -0.094 0.000 0.252 50 G C -0.331 174.464 174.900 -0.175 0.000 1.085 50 G CA 0.259 45.276 45.100 -0.138 0.000 0.845 50 G HN 0.281 8.423 8.290 -0.060 0.113 0.494 51 R N -2.516 117.921 120.500 -0.104 0.000 2.062 51 R HA -0.123 4.248 4.340 0.051 0.000 0.226 51 R C 0.195 176.487 176.300 -0.013 0.000 1.125 51 R CA 1.319 57.416 56.100 -0.005 0.000 0.966 51 R CB 0.458 30.790 30.300 0.053 0.000 0.861 51 R HN -0.603 7.620 8.270 -0.079 0.000 0.433 52 I N -3.072 117.444 120.570 -0.090 0.000 2.886 52 I HA -0.086 4.296 4.170 0.218 -0.081 0.299 52 I C -1.301 174.630 176.117 -0.310 0.000 1.044 52 I CA -1.297 59.995 61.300 -0.013 0.000 1.310 52 I CB 1.438 39.443 38.000 0.009 0.000 1.441 52 I HN -0.357 7.794 8.210 -0.098 0.000 0.578 53 H N 3.778 122.911 119.070 0.105 0.000 3.016 53 H HA 0.257 4.836 4.556 0.039 0.000 0.362 53 H C -1.754 173.620 175.328 0.076 0.000 1.233 53 H CA -1.771 54.316 56.048 0.065 0.000 1.124 53 H CB 3.655 33.436 29.762 0.032 0.000 1.850 53 H HN 0.182 8.804 8.280 0.250 -0.192 0.549 54 K N 0.796 121.307 120.400 0.184 0.000 2.543 54 K HA -0.520 3.857 4.320 0.094 0.000 0.279 54 K C 0.917 177.605 176.600 0.147 0.000 1.001 54 K CA 2.138 58.501 56.287 0.127 0.000 1.088 54 K CB 0.068 32.629 32.500 0.102 0.000 0.863 54 K HN 0.332 8.697 8.250 0.193 0.000 0.488 55 G N 5.156 114.040 108.800 0.141 0.000 2.321 55 G HA2 -0.469 3.686 3.960 0.242 0.000 0.287 55 G HA3 -0.469 3.632 3.960 0.234 0.000 0.287 55 G C -0.237 174.763 174.900 0.167 0.000 1.018 55 G CA 0.654 45.879 45.100 0.209 0.000 0.855 55 G HN 0.934 9.170 8.290 0.112 0.122 0.507 56 D N -0.223 120.241 120.400 0.108 0.000 2.417 56 D HA -0.190 4.528 4.640 0.130 0.000 0.250 56 D C -0.305 175.876 176.300 -0.199 0.000 1.166 56 D CA 1.194 55.233 54.000 0.066 0.000 0.881 56 D CB 0.391 41.309 40.800 0.196 0.000 1.164 56 D HN -0.387 8.028 8.370 0.123 0.029 0.467 57 R N 4.016 124.317 120.500 -0.332 0.000 2.325 57 R HA 0.160 4.199 4.340 -0.951 -0.269 0.323 57 R C -0.335 175.730 176.300 -0.393 0.000 1.177 57 R CA -0.302 55.452 56.100 -0.577 0.000 1.018 57 R CB -0.411 29.606 30.300 -0.471 0.000 1.070 57 R HN -0.323 7.839 8.270 -0.180 0.000 0.495 58 V N 1.430 121.150 119.914 -0.324 0.000 2.389 58 V HA 0.087 4.042 4.120 -0.275 0.000 0.264 58 V C -1.853 174.124 176.094 -0.195 0.000 1.049 58 V CA 0.003 62.162 62.300 -0.235 0.000 0.932 58 V CB 0.450 32.183 31.823 -0.150 0.000 1.011 58 V HN -0.165 7.820 8.190 -0.343 0.000 0.475 59 L N 6.816 127.925 121.223 -0.190 0.000 2.609 59 L HA 0.386 4.654 4.340 -0.120 0.000 0.230 59 L C -0.682 176.118 176.870 -0.117 0.000 1.087 59 L CA -0.027 54.732 54.840 -0.135 0.000 0.874 59 L CB 0.457 42.446 42.059 -0.116 0.000 1.114 59 L HN -0.266 7.826 8.230 -0.229 0.000 0.488 60 A N -3.163 119.576 122.820 -0.135 0.000 2.549 60 A HA 0.683 5.129 4.320 -0.092 -0.181 0.297 60 A C -1.997 175.517 177.584 -0.116 0.000 1.061 60 A CA -1.060 50.907 52.037 -0.118 0.000 0.690 60 A CB 3.934 22.857 19.000 -0.130 0.000 1.287 60 A HN -0.379 7.672 8.150 -0.165 0.000 0.402 61 V N 1.285 121.149 119.914 -0.083 0.000 2.445 61 V HA 0.136 4.214 4.120 -0.069 0.000 0.283 61 V C 0.003 176.077 176.094 -0.034 0.000 1.014 61 V CA -1.408 60.857 62.300 -0.058 0.000 0.852 61 V CB 0.938 32.738 31.823 -0.039 0.000 1.021 61 V HN -0.253 7.876 8.190 -0.071 0.018 0.435 62 N N 8.533 127.220 118.700 -0.022 0.000 2.800 62 N HA -0.404 4.427 4.740 0.087 -0.039 0.250 62 N C -0.329 175.187 175.510 0.010 0.000 1.078 62 N CA 1.709 54.776 53.050 0.029 0.000 0.804 62 N CB -0.397 38.111 38.487 0.033 0.000 1.135 62 N HN 1.299 9.543 8.380 -0.049 0.106 0.565 63 G N -5.044 103.736 108.800 -0.033 0.000 2.184 63 G HA2 -0.360 3.572 3.960 -0.046 0.000 0.206 63 G HA3 -0.360 3.596 3.960 -0.006 0.000 0.206 63 G C -1.199 173.682 174.900 -0.031 0.000 0.995 63 G CA -0.246 44.837 45.100 -0.029 0.000 0.651 63 G HN 0.257 8.449 8.290 -0.067 0.059 0.511 64 V N 2.434 122.326 119.914 -0.036 0.000 2.353 64 V HA 0.126 4.229 4.120 -0.027 0.000 0.264 64 V C -0.783 175.283 176.094 -0.046 0.000 1.049 64 V CA -2.292 59.988 62.300 -0.034 0.000 0.896 64 V CB 0.317 32.123 31.823 -0.029 0.000 1.025 64 V HN -0.600 7.480 8.190 -0.039 0.086 0.475 65 S N 8.478 124.153 115.700 -0.042 0.000 2.552 65 S HA -0.038 4.592 4.470 -0.057 -0.194 0.289 65 S C -0.364 174.203 174.600 -0.055 0.000 1.304 65 S CA 1.482 59.654 58.200 -0.047 0.000 1.063 65 S CB 0.434 63.614 63.200 -0.033 0.000 0.848 65 S HN 0.445 8.735 8.310 -0.034 0.000 0.499 66 L N 5.235 126.416 121.223 -0.070 0.000 2.463 66 L HA 0.187 4.484 4.340 -0.071 0.000 0.219 66 L C -0.444 176.358 176.870 -0.113 0.000 1.088 66 L CA -0.903 53.888 54.840 -0.083 0.000 0.849 66 L CB 0.474 42.478 42.059 -0.093 0.000 1.012 66 L HN 0.786 8.875 8.230 -0.073 0.097 0.468 67 E N -0.712 119.421 120.200 -0.112 0.000 2.757 67 E HA -0.234 3.896 4.350 -0.366 0.000 0.238 67 E C -0.096 176.409 176.600 -0.158 0.000 1.057 67 E CA 1.476 57.771 56.400 -0.175 0.000 0.952 67 E CB -0.452 29.240 29.700 -0.013 0.000 0.934 67 E HN -0.232 8.083 8.360 -0.075 0.000 0.518 68 G N 1.997 110.656 108.800 -0.236 0.000 2.919 68 G HA2 -0.270 3.615 3.960 -0.126 0.000 0.225 68 G HA3 -0.270 3.644 3.960 -0.077 0.000 0.225 68 G C -2.044 172.804 174.900 -0.088 0.000 1.117 68 G CA -0.380 44.645 45.100 -0.126 0.000 1.033 68 G HN 0.200 8.260 8.290 -0.383 0.000 0.532 69 A N -1.471 121.294 122.820 -0.092 0.000 2.567 69 A HA 0.330 4.811 4.320 -0.042 -0.186 0.291 69 A C -2.246 175.320 177.584 -0.031 0.000 1.048 69 A CA -0.716 51.289 52.037 -0.054 0.000 0.661 69 A CB 2.241 21.209 19.000 -0.054 0.000 1.288 69 A HN -0.996 6.983 8.150 -0.128 0.095 0.424 70 T N -2.417 112.129 114.554 -0.014 0.000 2.867 70 T HA 0.146 4.670 4.350 0.041 -0.149 0.286 70 T C 0.504 175.235 174.700 0.053 0.000 1.022 70 T CA -1.712 60.401 62.100 0.022 0.000 0.933 70 T CB 2.003 70.877 68.868 0.009 0.000 1.280 70 T HN -0.357 8.033 8.240 -0.026 -0.166 0.566 71 H N 1.573 120.653 119.070 0.017 0.000 2.270 71 H HA -0.348 4.227 4.556 0.031 0.000 0.299 71 H C 1.716 177.048 175.328 0.008 0.000 1.077 71 H CA 4.182 60.243 56.048 0.023 0.000 1.294 71 H CB 0.035 29.816 29.762 0.032 0.000 1.371 71 H HN 0.224 8.661 8.280 0.177 -0.051 0.491 72 K N -0.242 119.751 120.400 -0.678 0.000 2.160 72 K HA -0.427 3.446 4.320 -0.746 0.000 0.206 72 K C 2.569 179.037 176.600 -0.221 0.000 1.047 72 K CA 3.231 59.175 56.287 -0.572 0.000 0.930 72 K CB -0.507 31.749 32.500 -0.407 0.000 0.720 72 K HN 0.025 7.937 8.250 -0.562 0.000 0.450 73 Q N -1.710 118.010 119.800 -0.132 0.000 2.030 73 Q HA -0.307 4.334 4.340 -0.073 -0.344 0.204 73 Q C 2.567 178.534 176.000 -0.054 0.000 0.986 73 Q CA 3.172 58.931 55.803 -0.074 0.000 0.843 73 Q CB -0.028 28.679 28.738 -0.052 0.000 0.904 73 Q HN -0.712 7.376 8.270 -0.126 0.106 0.420 74 A N 0.684 123.484 122.820 -0.032 0.000 1.873 74 A HA -0.157 4.146 4.320 -0.027 0.000 0.215 74 A C 2.207 179.789 177.584 -0.004 0.000 1.186 74 A CA 2.746 54.775 52.037 -0.013 0.000 0.616 74 A CB -0.531 18.474 19.000 0.009 0.000 0.823 74 A HN -0.479 7.658 8.150 -0.023 0.000 0.442 75 V N -0.840 119.079 119.914 0.007 0.000 2.313 75 V HA -0.584 3.570 4.120 0.057 0.000 0.253 75 V C 2.225 178.312 176.094 -0.011 0.000 1.070 75 V CA 4.175 66.485 62.300 0.016 0.000 1.057 75 V CB -0.543 31.265 31.823 -0.026 0.000 0.653 75 V HN 0.612 8.692 8.190 0.002 0.111 0.450 76 E N -2.624 117.554 120.200 -0.036 0.000 2.072 76 E HA -0.257 4.156 4.350 -0.025 -0.077 0.191 76 E C 2.540 179.128 176.600 -0.020 0.000 0.985 76 E CA 3.605 59.987 56.400 -0.030 0.000 0.801 76 E CB -0.323 29.354 29.700 -0.040 0.000 0.750 76 E HN -0.290 7.929 8.360 -0.055 0.108 0.452 77 T N -0.765 113.776 114.554 -0.022 0.000 2.674 77 T HA -0.292 4.047 4.350 -0.019 0.000 0.265 77 T C 1.664 176.356 174.700 -0.013 0.000 1.039 77 T CA 3.515 65.603 62.100 -0.020 0.000 1.150 77 T CB -0.225 68.626 68.868 -0.029 0.000 0.864 77 T HN -0.866 7.262 8.240 -0.026 0.096 0.427 78 L N -0.211 121.007 121.223 -0.009 0.000 2.013 78 L HA -0.396 3.941 4.340 -0.006 0.000 0.212 78 L C 2.385 179.258 176.870 0.005 0.000 1.073 78 L CA 2.873 57.712 54.840 -0.001 0.000 0.753 78 L CB -0.716 41.348 42.059 0.008 0.000 0.890 78 L HN 0.277 8.389 8.230 -0.009 0.112 0.432 79 R N -1.174 119.329 120.500 0.005 0.000 2.061 79 R HA -0.278 4.067 4.340 0.009 0.000 0.230 79 R C 1.991 178.292 176.300 0.003 0.000 1.140 79 R CA 2.971 59.075 56.100 0.006 0.000 0.940 79 R CB 0.210 30.513 30.300 0.004 0.000 0.839 79 R HN -0.118 8.154 8.270 0.004 0.000 0.429 80 N N 0.033 118.732 118.700 -0.002 0.000 3.059 80 N HA -0.110 4.629 4.740 -0.001 0.000 0.321 80 N C 0.353 175.863 175.510 0.001 0.000 1.224 80 N CA 1.004 54.053 53.050 -0.002 0.000 1.197 80 N CB -1.987 36.495 38.487 -0.007 0.000 1.453 80 N HN 0.348 8.602 8.380 -0.005 0.123 0.544 81 T N -0.953 113.604 114.554 0.006 0.000 2.967 81 T HA 0.067 4.423 4.350 0.011 0.000 0.238 81 T C 0.613 175.321 174.700 0.013 0.000 1.024 81 T CA 1.307 63.414 62.100 0.012 0.000 1.234 81 T CB 1.064 69.944 68.868 0.019 0.000 0.931 81 T HN 0.065 8.243 8.240 0.007 0.065 0.417 82 G N 0.639 109.446 108.800 0.012 0.000 2.344 82 G HA2 -0.291 3.673 3.960 0.007 0.000 0.215 82 G HA3 -0.291 3.674 3.960 0.010 0.000 0.215 82 G C -0.711 174.195 174.900 0.010 0.000 1.293 82 G CA -0.181 44.925 45.100 0.010 0.000 1.305 82 G HN 0.029 8.326 8.290 0.012 0.000 0.484 83 Q N 3.124 122.931 119.800 0.011 0.000 1.890 83 Q HA -0.257 4.087 4.340 0.006 0.000 0.208 83 Q C 0.129 176.136 176.000 0.011 0.000 0.982 83 Q CA 2.090 57.898 55.803 0.008 0.000 0.856 83 Q CB 0.344 29.086 28.738 0.005 0.000 0.915 83 Q HN 0.130 8.407 8.270 0.012 0.000 0.427 84 V N -4.029 115.894 119.914 0.016 0.000 2.881 84 V HA -0.037 4.168 4.120 0.015 -0.076 0.316 84 V C -0.879 175.243 176.094 0.046 0.000 1.070 84 V CA -0.610 61.703 62.300 0.020 0.000 0.976 84 V CB 2.226 34.049 31.823 -0.000 0.000 1.038 84 V HN -0.449 7.751 8.190 0.018 0.000 0.446 85 V N 5.182 125.129 119.914 0.055 0.000 2.174 85 V HA 0.098 4.256 4.120 0.063 0.000 0.259 85 V C -1.922 174.254 176.094 0.137 0.000 1.261 85 V CA -1.246 61.098 62.300 0.073 0.000 1.137 85 V CB -1.357 30.497 31.823 0.052 0.000 1.290 85 V HN 1.156 9.267 8.190 0.043 0.105 0.486 86 H N 8.411 127.486 119.070 0.008 0.000 2.702 86 H HA 0.301 5.000 4.556 0.019 -0.131 0.252 86 H C -1.694 173.634 175.328 -0.000 0.000 1.493 86 H CA -2.466 53.588 56.048 0.010 0.000 1.273 86 H CB -1.081 28.684 29.762 0.006 0.000 1.537 86 H HN -0.260 8.126 8.280 0.177 0.000 0.547 87 L N 6.640 127.840 121.223 -0.038 0.000 2.265 87 L HA 0.295 4.683 4.340 -0.134 -0.129 0.289 87 L C -2.168 174.581 176.870 -0.202 0.000 1.033 87 L CA -0.923 53.848 54.840 -0.116 0.000 0.814 87 L CB 2.288 44.319 42.059 -0.048 0.000 1.203 87 L HN 0.946 9.118 8.230 0.062 0.095 0.423 88 L N 6.061 127.122 121.223 -0.269 0.000 2.282 88 L HA 0.127 4.304 4.340 -0.271 0.000 0.287 88 L C -1.080 175.606 176.870 -0.306 0.000 1.075 88 L CA -0.478 54.193 54.840 -0.281 0.000 0.839 88 L CB -1.593 40.311 42.059 -0.258 0.000 1.219 88 L HN -0.079 7.903 8.230 -0.249 0.099 0.434 89 L N 1.444 122.377 121.223 -0.483 0.000 2.805 89 L HA 0.631 4.861 4.340 -0.408 -0.134 0.242 89 L C -0.589 175.861 176.870 -0.700 0.000 1.180 89 L CA -2.068 52.400 54.840 -0.620 0.000 1.001 89 L CB 1.890 43.473 42.059 -0.792 0.000 1.864 89 L HN 0.783 8.611 8.230 -0.539 0.078 0.551 90 E N -2.087 117.720 120.200 -0.655 0.000 2.340 90 E HA 0.202 4.368 4.350 -0.307 0.000 0.273 90 E C -1.653 174.876 176.600 -0.118 0.000 0.891 90 E CA -1.642 54.550 56.400 -0.345 0.000 0.757 90 E CB 4.129 33.728 29.700 -0.168 0.000 1.231 90 E HN 0.494 8.389 8.360 -0.612 0.098 0.439 91 K N 4.185 124.688 120.400 0.173 0.000 2.402 91 K HA -0.125 4.543 4.320 0.580 0.000 0.279 91 K C 0.450 177.152 176.600 0.170 0.000 1.082 91 K CA -0.002 56.470 56.287 0.308 0.000 1.080 91 K CB 0.311 32.932 32.500 0.202 0.000 0.899 91 K HN 0.125 8.459 8.250 0.141 0.000 0.469 92 G N 5.419 114.335 108.800 0.193 0.000 2.690 92 G HA2 -0.079 3.970 3.960 0.147 0.000 0.294 92 G HA3 -0.079 3.982 3.960 0.167 0.000 0.294 92 G C -1.244 173.734 174.900 0.129 0.000 0.793 92 G CA -0.123 45.069 45.100 0.154 0.000 1.818 92 G HN 0.154 8.616 8.290 0.287 0.000 0.515 93 Q N 4.286 124.155 119.800 0.115 0.000 2.261 93 Q HA 0.147 4.526 4.340 0.065 0.000 0.252 93 Q C 0.230 176.278 176.000 0.081 0.000 0.915 93 Q CA -0.883 54.969 55.803 0.081 0.000 0.915 93 Q CB 0.887 29.663 28.738 0.064 0.000 1.204 93 Q HN -0.547 7.797 8.270 0.122 0.000 0.421 94 S N 3.450 119.183 115.700 0.056 0.000 2.549 94 S HA -0.027 4.473 4.470 0.050 0.000 0.286 94 S C -1.423 173.197 174.600 0.032 0.000 1.314 94 S CA -1.694 56.531 58.200 0.042 0.000 1.062 94 S CB -0.745 62.472 63.200 0.028 0.000 0.865 94 S HN 0.238 8.576 8.310 0.046 0.000 0.498 95 P HA -0.021 4.408 4.420 0.014 0.000 0.256 95 P C -0.557 176.746 177.300 0.006 0.000 1.189 95 P CA 0.239 63.344 63.100 0.008 0.000 0.808 95 P CB 0.119 31.812 31.700 -0.013 0.000 0.793 96 T N 0.000 114.559 114.554 0.009 0.000 3.816 96 T HA 0.000 4.353 4.350 0.005 0.000 0.228 96 T CA 0.000 62.104 62.100 0.006 0.000 1.349 96 T CB 0.000 68.873 68.868 0.009 0.000 0.612 96 T HN 0.000 8.248 8.240 0.013 0.000 0.658