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 1grx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQTVIFGRSG CPYSVRAKDL AEKLSNERDD FQYQYVDIRA EGITKEDLQQ DATA SEQUENCE KAGKPVETVP QIFVDQQHIG GYTDFAAWVK ENLDA 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 M HA 0.000 4.595 4.480 0.191 0.000 0.227 1 M C 0.000 176.479 176.300 0.298 0.000 1.140 1 M CA 0.000 55.448 55.300 0.247 0.000 0.988 1 M CB 0.000 32.743 32.600 0.239 0.000 1.302 2 Q N -0.499 119.463 119.800 0.269 0.000 2.313 2 Q HA 0.748 5.533 4.340 0.385 -0.214 0.260 2 Q C -1.526 174.632 176.000 0.262 0.000 0.972 2 Q CA -0.213 55.761 55.803 0.286 0.000 0.886 2 Q CB 4.726 33.565 28.738 0.169 0.000 1.373 2 Q HN 0.888 9.627 8.270 0.196 -0.351 0.416 3 T N 8.480 123.260 114.554 0.376 0.000 2.902 3 T HA 0.643 5.231 4.350 0.139 -0.154 0.283 3 T C -1.169 173.684 174.700 0.255 0.000 1.009 3 T CA -0.516 61.751 62.100 0.278 0.000 1.051 3 T CB 1.598 70.706 68.868 0.401 0.000 0.999 3 T HN 0.431 8.978 8.240 0.512 0.000 0.474 4 V N 3.703 123.740 119.914 0.206 0.000 2.656 4 V HA 0.788 5.234 4.120 0.197 -0.208 0.307 4 V C -1.555 174.672 176.094 0.222 0.000 1.051 4 V CA -1.981 60.453 62.300 0.223 0.000 0.893 4 V CB 3.215 35.188 31.823 0.251 0.000 0.999 4 V HN 1.054 9.235 8.190 0.154 0.101 0.426 5 I N 4.469 125.109 120.570 0.117 0.000 2.362 5 I HA 0.346 4.630 4.170 -0.001 -0.115 0.289 5 I C -1.584 174.405 176.117 -0.214 0.000 0.994 5 I CA -2.847 58.419 61.300 -0.056 0.000 1.158 5 I CB -0.172 37.749 38.000 -0.133 0.000 1.315 5 I HN 0.567 8.821 8.210 0.075 0.000 0.451 6 F N 6.980 126.780 119.950 -0.251 0.000 2.385 6 F HA 0.237 4.719 4.527 -0.254 -0.108 0.360 6 F C 0.400 176.048 175.800 -0.253 0.000 1.122 6 F CA -1.307 56.568 58.000 -0.209 0.000 1.090 6 F CB 0.604 39.613 39.000 0.014 0.000 1.150 6 F HN 0.679 9.025 8.300 0.263 0.111 0.472 7 G N 5.481 114.150 108.800 -0.218 0.000 2.645 7 G HA2 -0.445 3.500 3.960 -0.024 0.000 0.246 7 G HA3 -0.445 3.533 3.960 0.030 0.000 0.246 7 G C -2.178 172.720 174.900 -0.004 0.000 1.322 7 G CA 0.099 45.164 45.100 -0.058 0.000 0.898 7 G HN 0.585 8.640 8.290 -0.392 0.000 0.573 8 R N -0.517 120.038 120.500 0.091 0.000 2.668 8 R HA 0.354 4.791 4.340 0.162 0.000 0.272 8 R C -0.628 175.724 176.300 0.086 0.000 1.019 8 R CA -0.854 55.330 56.100 0.140 0.000 0.894 8 R CB 1.493 31.908 30.300 0.193 0.000 1.228 8 R HN 0.084 8.401 8.270 0.077 0.000 0.460 9 S N 5.083 120.828 115.700 0.074 0.000 2.310 9 S HA 0.030 4.531 4.470 0.052 0.000 0.205 9 S C 0.510 175.145 174.600 0.058 0.000 1.020 9 S CA 0.488 58.722 58.200 0.056 0.000 0.939 9 S CB 0.623 63.847 63.200 0.041 0.000 0.919 9 S HN 0.333 8.693 8.310 0.083 0.000 0.501 10 G N 0.483 109.318 108.800 0.057 0.000 2.254 10 G HA2 -0.343 3.644 3.960 0.046 0.000 0.225 10 G HA3 -0.343 3.644 3.960 0.046 0.000 0.225 10 G C -0.100 174.827 174.900 0.047 0.000 1.003 10 G CA -0.154 44.975 45.100 0.048 0.000 0.622 10 G HN 0.313 8.637 8.290 0.057 0.000 0.507 11 C N 3.435 122.768 119.300 0.055 0.000 2.629 11 C HA 0.268 4.770 4.460 0.070 0.000 0.410 11 C C 0.515 175.549 174.990 0.074 0.000 1.339 11 C CA -3.404 55.659 59.018 0.075 0.000 1.810 11 C CB -1.091 26.711 27.740 0.102 0.000 2.549 11 C HN 0.245 8.417 8.230 0.055 0.090 0.589 12 P HA -0.314 4.123 4.420 0.029 0.000 0.216 12 P C 0.835 178.185 177.300 0.083 0.000 1.153 12 P CA 2.497 65.633 63.100 0.061 0.000 0.858 12 P CB -0.078 31.657 31.700 0.058 0.000 0.789 13 Y N -0.776 119.519 120.300 -0.008 0.000 2.081 13 Y HA -0.326 4.221 4.550 -0.005 0.000 0.280 13 Y C 0.979 176.867 175.900 -0.019 0.000 1.163 13 Y CA 2.532 60.639 58.100 0.012 0.000 1.135 13 Y CB -0.435 38.068 38.460 0.072 0.000 0.970 13 Y HN -0.036 8.399 8.280 0.259 0.000 0.498 14 S N -2.330 113.292 115.700 -0.129 0.000 2.371 14 S HA -0.232 4.045 4.470 -0.322 0.000 0.224 14 S C 2.126 176.623 174.600 -0.172 0.000 1.029 14 S CA 2.867 60.942 58.200 -0.208 0.000 0.978 14 S CB -0.010 63.139 63.200 -0.084 0.000 0.833 14 S HN -0.625 7.706 8.310 0.035 0.000 0.466 15 V N 4.525 124.378 119.914 -0.102 0.000 2.546 15 V HA -0.451 3.647 4.120 -0.036 0.000 0.254 15 V C 1.542 177.538 176.094 -0.164 0.000 1.076 15 V CA 4.205 66.459 62.300 -0.077 0.000 1.087 15 V CB -0.877 30.931 31.823 -0.024 0.000 0.674 15 V HN -0.061 8.100 8.190 -0.049 0.000 0.470 16 R N -1.447 118.852 120.500 -0.336 0.000 2.165 16 R HA -0.486 3.655 4.340 -0.332 0.000 0.254 16 R C 2.062 178.119 176.300 -0.406 0.000 1.153 16 R CA 2.740 58.502 56.100 -0.564 0.000 0.971 16 R CB -1.562 27.913 30.300 -1.375 0.000 0.878 16 R HN -0.313 7.751 8.270 -0.314 0.017 0.449 17 A N -1.744 120.915 122.820 -0.268 0.000 1.883 17 A HA -0.315 4.257 4.320 0.420 0.000 0.217 17 A C 1.516 179.120 177.584 0.033 0.000 1.186 17 A CA 3.421 55.515 52.037 0.094 0.000 0.624 17 A CB -0.873 18.160 19.000 0.055 0.000 0.822 17 A HN 0.457 8.269 8.150 -0.346 0.131 0.444 18 K N -1.258 119.116 120.400 -0.043 0.000 2.001 18 K HA -0.347 3.906 4.320 -0.113 0.000 0.208 18 K C 1.643 178.202 176.600 -0.068 0.000 1.048 18 K CA 3.347 59.605 56.287 -0.050 0.000 0.932 18 K CB -0.107 32.428 32.500 0.059 0.000 0.715 18 K HN -0.253 7.853 8.250 -0.057 0.110 0.437 19 D N -0.160 120.218 120.400 -0.036 0.000 2.116 19 D HA -0.322 4.308 4.640 -0.016 0.000 0.193 19 D C 2.056 178.366 176.300 0.016 0.000 0.998 19 D CA 3.608 57.596 54.000 -0.021 0.000 0.836 19 D CB -0.034 40.745 40.800 -0.035 0.000 0.951 19 D HN -0.399 7.942 8.370 -0.047 0.000 0.449 20 L N -0.134 121.132 121.223 0.071 0.000 1.989 20 L HA -0.437 3.966 4.340 0.105 0.000 0.211 20 L C 1.150 178.163 176.870 0.239 0.000 1.071 20 L CA 3.479 58.417 54.840 0.163 0.000 0.749 20 L CB -0.468 41.744 42.059 0.255 0.000 0.890 20 L HN 0.140 8.284 8.230 0.038 0.109 0.431 21 A N -1.717 121.305 122.820 0.338 0.000 1.883 21 A HA -0.439 4.249 4.320 0.614 0.000 0.217 21 A C 1.761 179.347 177.584 0.002 0.000 1.186 21 A CA 3.349 55.553 52.037 0.279 0.000 0.624 21 A CB -0.933 18.015 19.000 -0.087 0.000 0.822 21 A HN 0.071 8.423 8.150 0.336 0.000 0.444 22 E N -1.250 118.780 120.200 -0.282 0.000 2.038 22 E HA -0.445 3.835 4.350 -0.117 0.000 0.195 22 E C 2.793 179.436 176.600 0.072 0.000 1.000 22 E CA 2.808 59.128 56.400 -0.134 0.000 0.803 22 E CB -0.085 29.600 29.700 -0.024 0.000 0.750 22 E HN 0.081 8.266 8.360 -0.292 0.000 0.448 23 K N 0.388 120.832 120.400 0.074 0.000 2.063 23 K HA -0.256 4.110 4.320 0.077 0.000 0.208 23 K C 2.333 179.013 176.600 0.133 0.000 1.048 23 K CA 2.354 58.694 56.287 0.090 0.000 0.928 23 K CB -0.582 31.962 32.500 0.072 0.000 0.713 23 K HN 0.115 8.284 8.250 0.047 0.109 0.442 24 L N -2.631 118.717 121.223 0.210 0.000 2.127 24 L HA -0.308 4.179 4.340 0.245 0.000 0.211 24 L C 1.652 178.748 176.870 0.376 0.000 1.089 24 L CA 2.946 57.992 54.840 0.344 0.000 0.757 24 L CB -0.352 41.968 42.059 0.435 0.000 0.899 24 L HN 0.529 8.776 8.230 0.206 0.107 0.434 25 S N -4.408 111.382 115.700 0.150 0.000 2.650 25 S HA -0.045 4.126 4.470 -0.499 0.000 0.219 25 S C 0.197 174.774 174.600 -0.038 0.000 0.960 25 S CA 0.712 58.792 58.200 -0.200 0.000 0.925 25 S CB -0.404 62.657 63.200 -0.232 0.000 0.775 25 S HN -0.159 8.110 8.310 0.193 0.157 0.525 26 N N -0.536 118.192 118.700 0.046 0.000 2.482 26 N HA 0.054 4.808 4.740 0.023 0.000 0.179 26 N C 0.744 176.290 175.510 0.060 0.000 1.039 26 N CA 1.933 55.010 53.050 0.044 0.000 0.884 26 N CB 0.742 39.258 38.487 0.050 0.000 1.113 26 N HN -0.026 8.192 8.380 0.091 0.217 0.440 27 E N 0.659 120.916 120.200 0.095 0.000 2.046 27 E HA -0.104 4.289 4.350 0.071 0.000 0.190 27 E C 0.672 177.339 176.600 0.112 0.000 0.982 27 E CA 1.815 58.273 56.400 0.097 0.000 0.800 27 E CB 0.464 30.228 29.700 0.107 0.000 0.756 27 E HN -0.166 8.191 8.360 0.115 0.073 0.449 28 R N -1.460 119.145 120.500 0.175 0.000 2.532 28 R HA 0.142 4.572 4.340 0.150 0.000 0.272 28 R C -0.906 175.463 176.300 0.115 0.000 1.032 28 R CA -0.499 55.719 56.100 0.198 0.000 1.089 28 R CB 1.166 31.704 30.300 0.397 0.000 1.098 28 R HN 0.029 8.321 8.270 0.215 0.107 0.526 29 D N -0.361 120.099 120.400 0.101 0.000 2.772 29 D HA 0.316 4.962 4.640 0.009 0.000 0.326 29 D C -1.268 175.069 176.300 0.062 0.000 1.207 29 D CA 0.183 54.211 54.000 0.048 0.000 0.777 29 D CB 0.251 41.075 40.800 0.040 0.000 1.169 29 D HN 0.158 8.606 8.370 0.131 0.000 0.506 30 D N -1.081 119.367 120.400 0.079 0.000 2.278 30 D HA -0.071 4.610 4.640 0.068 0.000 0.228 30 D C -1.337 175.020 176.300 0.095 0.000 1.364 30 D CA 0.574 54.637 54.000 0.104 0.000 1.345 30 D CB 1.394 42.292 40.800 0.165 0.000 1.961 30 D HN -0.078 8.315 8.370 0.039 0.000 0.396 31 F N 1.616 121.624 119.950 0.097 0.000 2.445 31 F HA 0.364 5.127 4.527 0.103 -0.175 0.359 31 F C -1.088 174.791 175.800 0.132 0.000 1.101 31 F CA -2.479 55.591 58.000 0.116 0.000 1.177 31 F CB 0.140 39.224 39.000 0.140 0.000 1.110 31 F HN -0.603 7.942 8.300 0.408 0.000 0.522 32 Q N 5.372 125.057 119.800 -0.192 0.000 2.312 32 Q HA 0.325 4.485 4.340 -0.301 0.000 0.236 32 Q C -0.199 175.800 176.000 -0.001 0.000 0.965 32 Q CA -1.076 54.611 55.803 -0.193 0.000 0.894 32 Q CB 2.960 31.648 28.738 -0.083 0.000 1.225 32 Q HN -0.089 8.420 8.270 0.021 -0.226 0.478 33 Y N -2.101 118.143 120.300 -0.094 0.000 2.602 33 Y HA 0.702 5.597 4.550 0.162 -0.247 0.330 33 Y C -1.271 174.658 175.900 0.048 0.000 1.114 33 Y CA -3.128 55.021 58.100 0.082 0.000 1.182 33 Y CB 2.942 41.499 38.460 0.162 0.000 1.305 33 Y HN 0.102 8.390 8.280 0.013 0.000 0.502 34 Q N -0.214 119.635 119.800 0.081 0.000 2.389 34 Q HA 0.255 4.354 4.340 -0.402 0.000 0.277 34 Q C -2.689 173.398 176.000 0.146 0.000 1.082 34 Q CA -1.619 54.121 55.803 -0.105 0.000 0.810 34 Q CB 4.393 33.095 28.738 -0.059 0.000 1.374 34 Q HN 0.505 8.869 8.270 0.319 0.097 0.422 35 Y N 4.382 124.648 120.300 -0.057 0.000 2.361 35 Y HA 0.244 4.991 4.550 0.115 -0.127 0.332 35 Y C -1.118 174.736 175.900 -0.078 0.000 1.101 35 Y CA -0.636 57.489 58.100 0.042 0.000 1.137 35 Y CB 2.092 40.620 38.460 0.114 0.000 1.207 35 Y HN 0.218 8.502 8.280 0.007 0.000 0.463 36 V N 6.525 126.325 119.914 -0.190 0.000 2.638 36 V HA 0.190 4.238 4.120 -0.120 0.000 0.306 36 V C -1.835 174.096 176.094 -0.271 0.000 1.052 36 V CA -1.753 60.384 62.300 -0.270 0.000 0.885 36 V CB 3.897 35.362 31.823 -0.597 0.000 0.999 36 V HN 0.970 8.767 8.190 -0.654 0.000 0.424 37 D N 7.330 127.683 120.400 -0.078 0.000 2.347 37 D HA 0.337 4.990 4.640 0.022 0.000 0.235 37 D C 1.277 177.530 176.300 -0.078 0.000 1.149 37 D CA -0.096 53.894 54.000 -0.015 0.000 0.850 37 D CB 0.753 41.590 40.800 0.062 0.000 1.061 37 D HN 0.320 8.652 8.370 -0.063 0.000 0.487 38 I N 0.739 121.271 120.570 -0.064 0.000 2.381 38 I HA -0.444 3.703 4.170 -0.037 0.000 0.255 38 I C 0.771 176.886 176.117 -0.003 0.000 1.140 38 I CA 3.655 64.944 61.300 -0.019 0.000 1.404 38 I CB -0.268 37.751 38.000 0.032 0.000 1.075 38 I HN 0.248 8.419 8.210 -0.066 0.000 0.433 39 R N -1.140 119.365 120.500 0.009 0.000 2.148 39 R HA -0.198 4.149 4.340 0.011 0.000 0.223 39 R C 0.612 176.911 176.300 -0.001 0.000 1.088 39 R CA 2.064 58.171 56.100 0.011 0.000 0.985 39 R CB -0.778 29.536 30.300 0.022 0.000 0.880 39 R HN -0.145 8.109 8.270 0.019 0.028 0.451 40 A N 0.018 122.831 122.820 -0.012 0.000 1.850 40 A HA -0.050 4.261 4.320 -0.015 0.000 0.212 40 A C 1.491 179.056 177.584 -0.032 0.000 1.208 40 A CA 1.542 53.566 52.037 -0.021 0.000 0.609 40 A CB 0.266 19.250 19.000 -0.027 0.000 0.860 40 A HN -0.057 7.913 8.150 -0.016 0.171 0.448 41 E N -1.605 118.565 120.200 -0.051 0.000 2.208 41 E HA -0.192 4.128 4.350 -0.049 0.000 0.193 41 E C 0.994 177.576 176.600 -0.031 0.000 0.988 41 E CA 0.323 56.690 56.400 -0.056 0.000 0.828 41 E CB 0.785 30.425 29.700 -0.100 0.000 0.763 41 E HN -0.295 8.026 8.360 -0.065 0.000 0.478 42 G N 1.401 110.190 108.800 -0.018 0.000 2.623 42 G HA2 -0.401 3.633 3.960 0.002 0.000 0.281 42 G HA3 -0.401 3.557 3.960 -0.004 0.000 0.281 42 G C -1.201 173.704 174.900 0.008 0.000 1.087 42 G CA 0.092 45.191 45.100 -0.003 0.000 1.244 42 G HN -0.198 7.965 8.290 -0.022 0.114 0.544 43 I N 2.798 123.381 120.570 0.022 0.000 2.545 43 I HA 0.241 4.434 4.170 0.038 0.000 0.292 43 I C -1.110 175.036 176.117 0.049 0.000 1.040 43 I CA -1.625 59.703 61.300 0.046 0.000 1.068 43 I CB 3.638 41.689 38.000 0.085 0.000 1.251 43 I HN -0.402 7.819 8.210 0.019 0.000 0.424 44 T N 3.203 117.783 114.554 0.043 0.000 2.902 44 T HA 0.263 4.633 4.350 0.033 0.000 0.280 44 T C 0.537 175.261 174.700 0.041 0.000 0.992 44 T CA -1.788 60.333 62.100 0.035 0.000 1.015 44 T CB 1.362 70.243 68.868 0.023 0.000 1.044 44 T HN -0.197 8.067 8.240 0.040 0.000 0.520 45 K N 1.632 122.051 120.400 0.032 0.000 2.097 45 K HA -0.382 3.960 4.320 0.036 0.000 0.206 45 K C 2.119 178.726 176.600 0.012 0.000 1.049 45 K CA 4.149 60.453 56.287 0.027 0.000 0.933 45 K CB -0.276 32.238 32.500 0.022 0.000 0.717 45 K HN 0.533 8.800 8.250 0.028 0.000 0.442 46 E N -0.716 119.490 120.200 0.009 0.000 2.023 46 E HA -0.428 3.917 4.350 -0.008 0.000 0.196 46 E C 1.544 178.142 176.600 -0.003 0.000 1.003 46 E CA 3.514 59.913 56.400 -0.001 0.000 0.809 46 E CB -0.406 29.295 29.700 0.002 0.000 0.755 46 E HN 0.250 8.605 8.360 0.013 0.012 0.449 47 D N 0.276 120.683 120.400 0.011 0.000 2.126 47 D HA -0.325 4.319 4.640 0.007 0.000 0.190 47 D C 2.163 178.469 176.300 0.010 0.000 1.001 47 D CA 3.266 57.275 54.000 0.015 0.000 0.841 47 D CB 0.105 40.926 40.800 0.035 0.000 0.949 47 D HN -0.324 8.000 8.370 0.017 0.056 0.446 48 L N -0.665 120.573 121.223 0.025 0.000 1.997 48 L HA -0.506 3.849 4.340 0.025 0.000 0.216 48 L C 2.071 178.900 176.870 -0.068 0.000 1.074 48 L CA 2.967 57.814 54.840 0.011 0.000 0.763 48 L CB -0.119 41.967 42.059 0.044 0.000 0.890 48 L HN 0.120 8.376 8.230 0.042 0.000 0.434 49 Q N -1.501 118.253 119.800 -0.076 0.000 2.119 49 Q HA -0.386 3.869 4.340 -0.214 -0.043 0.201 49 Q C 2.440 178.369 176.000 -0.119 0.000 0.972 49 Q CA 2.982 58.709 55.803 -0.128 0.000 0.847 49 Q CB -0.165 28.524 28.738 -0.081 0.000 0.903 49 Q HN -0.103 8.142 8.270 -0.041 0.000 0.433 50 Q N 0.992 120.752 119.800 -0.067 0.000 1.975 50 Q HA -0.371 3.938 4.340 -0.050 0.000 0.205 50 Q C 2.430 178.398 176.000 -0.053 0.000 0.990 50 Q CA 2.897 58.670 55.803 -0.049 0.000 0.845 50 Q CB -0.494 28.230 28.738 -0.024 0.000 0.913 50 Q HN 0.189 8.348 8.270 -0.047 0.082 0.420 51 K N -1.397 118.982 120.400 -0.036 0.000 2.057 51 K HA -0.316 4.002 4.320 -0.004 0.000 0.207 51 K C 2.543 179.140 176.600 -0.005 0.000 1.049 51 K CA 2.340 58.622 56.287 -0.007 0.000 0.931 51 K CB 0.201 32.703 32.500 0.003 0.000 0.714 51 K HN 0.051 8.176 8.250 -0.028 0.108 0.440 52 A N -5.028 117.727 122.820 -0.108 0.000 2.024 52 A HA -0.233 3.943 4.320 -0.240 0.000 0.220 52 A C -0.051 177.343 177.584 -0.316 0.000 1.164 52 A CA 1.674 53.462 52.037 -0.415 0.000 0.643 52 A CB 0.229 18.599 19.000 -1.049 0.000 0.806 52 A HN 0.018 7.990 8.150 -0.117 0.108 0.451 53 G N -4.727 103.960 108.800 -0.189 0.000 2.131 53 G HA2 -0.276 3.716 3.960 -0.074 0.000 0.223 53 G HA3 -0.276 3.636 3.960 -0.079 0.000 0.223 53 G C -0.936 173.893 174.900 -0.119 0.000 0.990 53 G CA -0.127 44.907 45.100 -0.111 0.000 0.671 53 G HN -0.434 7.599 8.290 -0.161 0.161 0.521 54 K N -2.413 117.888 120.400 -0.166 0.000 2.625 54 K HA 0.472 4.744 4.320 -0.081 0.000 0.284 54 K C -2.868 173.658 176.600 -0.123 0.000 0.984 54 K CA -2.576 53.637 56.287 -0.122 0.000 0.865 54 K CB 1.341 33.777 32.500 -0.107 0.000 1.468 54 K HN -0.164 7.961 8.250 -0.208 0.000 0.407 55 P HA 0.062 4.596 4.420 -0.061 -0.151 0.235 55 P C -1.762 175.505 177.300 -0.055 0.000 1.765 55 P CA -0.363 62.702 63.100 -0.058 0.000 1.034 55 P CB -1.659 30.020 31.700 -0.034 0.000 1.984 56 V N 2.395 122.257 119.914 -0.086 0.000 2.521 56 V HA -0.209 3.897 4.120 -0.023 0.000 0.286 56 V C -1.282 174.795 176.094 -0.028 0.000 1.034 56 V CA 0.492 62.762 62.300 -0.050 0.000 1.045 56 V CB 1.008 32.800 31.823 -0.051 0.000 0.974 56 V HN -0.061 7.997 8.190 -0.135 0.050 0.480 57 E N 5.980 126.176 120.200 -0.006 0.000 2.571 57 E HA 0.110 4.462 4.350 0.003 0.000 0.222 57 E C -1.028 175.582 176.600 0.016 0.000 0.904 57 E CA -0.322 56.081 56.400 0.005 0.000 1.157 57 E CB 0.415 30.118 29.700 0.005 0.000 1.158 57 E HN 0.451 8.811 8.360 -0.001 0.000 0.540 58 T N -0.546 114.018 114.554 0.017 0.000 2.910 58 T HA 0.002 4.367 4.350 0.025 0.000 0.293 58 T C -0.418 174.292 174.700 0.016 0.000 1.015 58 T CA -0.398 61.714 62.100 0.019 0.000 1.094 58 T CB 0.779 69.655 68.868 0.013 0.000 0.968 58 T HN -0.541 7.707 8.240 0.014 0.000 0.521 59 V N -3.804 116.119 119.914 0.016 0.000 3.074 59 V HA 0.392 4.520 4.120 0.014 0.000 0.314 59 V C -1.446 174.648 176.094 0.000 0.000 1.117 59 V CA -4.666 57.644 62.300 0.016 0.000 1.014 59 V CB 1.361 33.204 31.823 0.033 0.000 1.057 59 V HN -0.125 8.076 8.190 0.019 0.000 0.438 60 P HA 0.088 4.519 4.420 0.018 0.000 0.274 60 P C -1.277 176.005 177.300 -0.029 0.000 1.260 60 P CA -0.514 62.582 63.100 -0.006 0.000 0.793 60 P CB 1.484 33.172 31.700 -0.020 0.000 1.048 61 Q N -2.797 116.997 119.800 -0.009 0.000 2.245 61 Q HA 0.601 5.022 4.340 -0.155 -0.174 0.256 61 Q C -0.243 175.694 176.000 -0.104 0.000 0.942 61 Q CA -0.606 55.151 55.803 -0.075 0.000 0.896 61 Q CB 2.942 31.681 28.738 0.001 0.000 1.272 61 Q HN -0.381 7.909 8.270 0.034 0.000 0.442 62 I N 1.603 121.987 120.570 -0.309 0.000 2.466 62 I HA 0.548 4.855 4.170 -0.066 -0.177 0.289 62 I C -1.556 174.297 176.117 -0.441 0.000 1.026 62 I CA -0.858 60.251 61.300 -0.319 0.000 1.078 62 I CB 3.680 41.280 38.000 -0.667 0.000 1.249 62 I HN -0.179 7.739 8.210 -0.487 0.000 0.429 63 F N 6.546 126.326 119.950 -0.284 0.000 2.397 63 F HA 0.530 4.980 4.527 -0.390 -0.157 0.331 63 F C -0.655 174.968 175.800 -0.294 0.000 1.090 63 F CA -1.290 56.535 58.000 -0.291 0.000 1.065 63 F CB 2.288 41.194 39.000 -0.156 0.000 1.184 63 F HN 0.784 9.127 8.300 0.250 0.107 0.499 64 V N 1.239 120.978 119.914 -0.291 0.000 2.540 64 V HA 0.266 4.444 4.120 -0.134 -0.139 0.302 64 V C 0.164 176.155 176.094 -0.172 0.000 1.035 64 V CA -1.300 60.799 62.300 -0.334 0.000 0.873 64 V CB 1.772 33.053 31.823 -0.904 0.000 0.992 64 V HN 0.724 8.693 8.190 -0.369 0.000 0.428 65 D N 9.844 130.236 120.400 -0.013 0.000 2.740 65 D HA -0.350 4.341 4.640 0.085 0.000 0.231 65 D C -0.495 175.853 176.300 0.080 0.000 1.194 65 D CA 1.794 55.831 54.000 0.061 0.000 0.673 65 D CB -1.730 39.126 40.800 0.093 0.000 0.995 65 D HN 0.917 9.193 8.370 0.025 0.109 0.411 66 Q N -10.204 109.664 119.800 0.114 0.000 2.332 66 Q HA -0.616 3.800 4.340 0.126 0.000 0.222 66 Q C -1.325 174.847 176.000 0.285 0.000 0.758 66 Q CA 1.723 57.616 55.803 0.150 0.000 1.355 66 Q CB -1.571 27.214 28.738 0.079 0.000 1.705 66 Q HN 0.559 8.896 8.270 0.111 0.000 0.638 67 Q N -1.035 118.887 119.800 0.204 0.000 2.325 67 Q HA 0.167 4.610 4.340 0.171 0.000 0.262 67 Q C -1.404 174.490 176.000 -0.178 0.000 0.968 67 Q CA -1.715 54.144 55.803 0.093 0.000 0.877 67 Q CB 2.152 30.900 28.738 0.017 0.000 1.253 67 Q HN -0.171 7.956 8.270 0.087 0.196 0.448 68 H N 9.048 127.816 119.070 -0.502 0.000 3.004 68 H HA -0.197 2.966 4.556 -2.321 0.000 0.316 68 H C -1.145 173.797 175.328 -0.642 0.000 1.014 68 H CA 1.744 57.064 56.048 -1.212 0.000 1.454 68 H CB 0.394 29.603 29.762 -0.922 0.000 1.472 68 H HN 0.646 8.929 8.280 0.004 0.000 0.571 69 I N 6.733 126.536 120.570 -1.278 0.000 2.499 69 I HA -0.079 3.806 4.170 -0.476 0.000 0.243 69 I C -0.089 175.579 176.117 -0.748 0.000 1.085 69 I CA -0.213 60.631 61.300 -0.759 0.000 1.422 69 I CB 0.467 38.147 38.000 -0.532 0.000 1.165 69 I HN 0.011 7.360 8.210 -1.434 0.000 0.440 70 G N -3.570 104.645 108.800 -0.975 0.000 2.255 70 G HA2 -0.123 3.710 3.960 -0.212 0.000 0.216 70 G HA3 -0.123 3.859 3.960 -0.184 -0.132 0.216 70 G C -1.574 173.182 174.900 -0.239 0.000 1.307 70 G CA -0.730 44.139 45.100 -0.385 0.000 1.162 70 G HN -0.879 6.685 8.290 -1.210 0.000 0.494 71 G N -1.496 107.246 108.800 -0.098 0.000 2.543 71 G HA2 0.368 4.456 3.960 -0.069 0.000 0.267 71 G HA3 0.368 4.306 3.960 -0.036 0.000 0.267 71 G C -0.359 174.564 174.900 0.039 0.000 1.406 71 G CA -1.741 43.330 45.100 -0.048 0.000 1.048 71 G HN 0.103 8.787 8.290 -0.068 -0.434 0.548 72 Y N 0.401 120.651 120.300 -0.084 0.000 2.014 72 Y HA -0.417 4.197 4.550 0.107 0.000 0.272 72 Y C 1.105 177.034 175.900 0.047 0.000 1.164 72 Y CA 3.313 61.408 58.100 -0.008 0.000 1.114 72 Y CB -0.702 37.671 38.460 -0.145 0.000 0.961 72 Y HN 0.570 8.910 8.280 0.100 0.000 0.489 73 T N -4.172 110.183 114.554 -0.330 0.000 2.821 73 T HA -0.284 3.685 4.350 -0.635 0.000 0.267 73 T C 1.858 176.475 174.700 -0.139 0.000 1.046 73 T CA 4.318 66.177 62.100 -0.402 0.000 1.139 73 T CB -1.177 67.499 68.868 -0.320 0.000 0.871 73 T HN -0.084 8.012 8.240 -0.241 0.000 0.454 74 D N 1.770 122.142 120.400 -0.047 0.000 2.104 74 D HA -0.279 4.364 4.640 0.004 0.000 0.194 74 D C 1.774 178.145 176.300 0.119 0.000 0.994 74 D CA 3.943 57.951 54.000 0.014 0.000 0.830 74 D CB -0.609 40.178 40.800 -0.023 0.000 0.959 74 D HN 0.025 8.364 8.370 -0.052 0.000 0.452 75 F N 1.217 121.139 119.950 -0.046 0.000 2.146 75 F HA -0.421 4.115 4.527 0.015 0.000 0.298 75 F C 0.683 176.527 175.800 0.074 0.000 1.096 75 F CA 2.065 60.070 58.000 0.008 0.000 1.275 75 F CB -0.343 38.653 39.000 -0.007 0.000 1.008 75 F HN 0.229 8.483 8.300 0.224 0.181 0.480 76 A N -0.437 122.354 122.820 -0.049 0.000 1.865 76 A HA -0.490 3.669 4.320 -0.270 0.000 0.217 76 A C 1.763 179.281 177.584 -0.110 0.000 1.191 76 A CA 3.262 55.200 52.037 -0.165 0.000 0.623 76 A CB -1.134 17.762 19.000 -0.173 0.000 0.826 76 A HN 0.381 8.558 8.150 0.046 0.000 0.444 77 A N -1.584 121.202 122.820 -0.056 0.000 1.917 77 A HA -0.313 3.962 4.320 -0.076 0.000 0.219 77 A C 1.463 179.035 177.584 -0.020 0.000 1.182 77 A CA 2.926 54.938 52.037 -0.041 0.000 0.633 77 A CB -0.769 18.219 19.000 -0.021 0.000 0.819 77 A HN 0.102 8.217 8.150 -0.059 0.000 0.448 78 W N -0.976 120.262 121.300 -0.104 0.000 2.379 78 W HA -0.360 4.257 4.660 -0.072 0.000 0.307 78 W C 1.577 178.019 176.519 -0.128 0.000 1.200 78 W CA 4.261 61.556 57.345 -0.085 0.000 1.297 78 W CB 0.312 29.753 29.460 -0.031 0.000 1.140 78 W HN 0.242 8.455 8.180 0.234 0.108 0.507 79 V N 0.114 120.063 119.914 0.059 0.000 2.469 79 V HA -0.635 3.373 4.120 -0.186 0.000 0.251 79 V C 2.243 178.178 176.094 -0.264 0.000 1.064 79 V CA 4.693 66.905 62.300 -0.146 0.000 1.066 79 V CB -0.448 31.238 31.823 -0.229 0.000 0.667 79 V HN 0.132 8.407 8.190 0.141 0.000 0.461 80 K N 0.127 120.399 120.400 -0.213 0.000 1.963 80 K HA -0.344 3.871 4.320 -0.174 0.000 0.216 80 K C 2.319 178.765 176.600 -0.256 0.000 1.045 80 K CA 3.400 59.570 56.287 -0.195 0.000 0.954 80 K CB -0.520 31.896 32.500 -0.139 0.000 0.732 80 K HN 0.042 8.081 8.250 -0.166 0.111 0.442 81 E N -2.651 117.380 120.200 -0.283 0.000 2.209 81 E HA -0.302 4.122 4.350 -0.211 -0.201 0.196 81 E C 2.379 178.745 176.600 -0.389 0.000 0.993 81 E CA 2.322 58.548 56.400 -0.289 0.000 0.819 81 E CB -0.550 29.003 29.700 -0.245 0.000 0.745 81 E HN 0.015 8.228 8.360 -0.245 0.000 0.477 82 N N -1.376 116.952 118.700 -0.619 0.000 2.258 82 N HA -0.108 4.324 4.740 -0.513 0.000 0.183 82 N C 0.727 175.994 175.510 -0.404 0.000 1.029 82 N CA 2.603 55.251 53.050 -0.670 0.000 0.857 82 N CB 1.258 38.934 38.487 -1.351 0.000 1.008 82 N HN 0.045 7.958 8.380 -0.724 0.032 0.433 83 L N -1.467 119.545 121.223 -0.351 0.000 2.630 83 L HA 0.165 4.405 4.340 -0.168 0.000 0.180 83 L C 1.548 178.325 176.870 -0.154 0.000 1.221 83 L CA 1.666 56.383 54.840 -0.205 0.000 0.853 83 L CB 0.857 42.818 42.059 -0.164 0.000 1.172 83 L HN -0.146 7.723 8.230 -0.406 0.118 0.508 84 D N -0.836 119.474 120.400 -0.150 0.000 2.310 84 D HA -0.126 4.462 4.640 -0.086 0.000 0.212 84 D C 0.119 176.358 176.300 -0.103 0.000 0.965 84 D CA 0.684 54.619 54.000 -0.109 0.000 0.879 84 D CB 1.702 42.442 40.800 -0.100 0.000 0.921 84 D HN -0.421 7.841 8.370 -0.181 0.000 0.510 85 A N 0.000 122.743 122.820 -0.128 0.000 2.254 85 A HA 0.000 4.240 4.320 -0.136 -0.002 0.244 85 A CA 0.000 51.966 52.037 -0.118 0.000 0.836 85 A CB 0.000 18.949 19.000 -0.086 0.000 0.831 85 A HN 0.000 7.915 8.150 -0.164 0.137 0.486