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 2rqx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEWWVKKVQD NASASLCRVV LQSGALEMIA EIEACRLRLR EGDKLTPLAD DATA SEQUENCE ARYCLNNNPT QTLKIRNATH YSSERWTNAD K 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 4.480 4.480 0.001 0.000 0.227 1 M C 0.000 176.256 176.300 -0.074 0.000 1.140 1 M CA 0.000 55.260 55.300 -0.068 0.000 0.988 1 M CB 0.000 32.484 32.600 -0.193 0.000 1.302 2 E N -0.741 119.431 120.200 -0.046 0.000 2.324 2 E HA -0.072 4.533 4.350 0.158 -0.160 0.271 2 E C -0.496 176.029 176.600 -0.124 0.000 1.028 2 E CA 0.248 56.643 56.400 -0.008 0.000 0.890 2 E CB 0.571 30.227 29.700 -0.074 0.000 1.004 2 E HN -0.059 8.284 8.360 -0.029 0.000 0.431 3 W N 2.518 123.737 121.300 -0.135 0.000 2.353 3 W HA 0.030 4.773 4.660 0.140 0.000 0.377 3 W C -0.180 176.151 176.519 -0.313 0.000 1.375 3 W CA -0.568 56.736 57.345 -0.068 0.000 1.503 3 W CB 1.952 31.345 29.460 -0.112 0.000 1.345 3 W HN 0.410 8.862 8.180 0.453 0.000 0.683 4 W N -3.323 118.089 121.300 0.187 0.000 2.830 4 W HA 0.382 5.257 4.660 0.073 -0.172 0.335 4 W C -0.730 175.821 176.519 0.053 0.000 1.043 4 W CA -0.787 56.606 57.345 0.079 0.000 1.239 4 W CB 2.316 31.792 29.460 0.028 0.000 1.378 4 W HN 0.073 8.573 8.180 0.533 0.000 0.456 5 V N 0.110 120.132 119.914 0.180 0.000 2.715 5 V HA 0.436 4.796 4.120 0.073 -0.197 0.299 5 V C -0.361 175.798 176.094 0.109 0.000 1.054 5 V CA -0.562 61.797 62.300 0.098 0.000 1.077 5 V CB 0.460 32.307 31.823 0.039 0.000 0.972 5 V HN 0.106 8.367 8.190 0.119 0.000 0.484 6 K N 7.090 127.524 120.400 0.057 0.000 2.399 6 K HA 0.134 4.481 4.320 0.045 0.000 0.196 6 K C -0.259 176.351 176.600 0.018 0.000 1.117 6 K CA -0.131 56.172 56.287 0.027 0.000 0.965 6 K CB 1.687 34.172 32.500 -0.025 0.000 0.983 6 K HN 0.509 8.781 8.250 0.037 0.000 0.531 7 K N -3.295 117.119 120.400 0.023 0.000 2.555 7 K HA 0.245 4.590 4.320 0.041 0.000 0.279 7 K C -2.832 173.797 176.600 0.048 0.000 0.986 7 K CA -0.635 55.676 56.287 0.040 0.000 0.880 7 K CB 4.412 36.943 32.500 0.051 0.000 1.474 7 K HN -0.711 7.552 8.250 0.021 0.000 0.433 8 V N 0.656 120.603 119.914 0.055 0.000 2.950 8 V HA 0.635 4.993 4.120 0.049 -0.208 0.295 8 V C -2.207 173.917 176.094 0.049 0.000 1.297 8 V CA -1.837 60.491 62.300 0.046 0.000 0.962 8 V CB 2.840 34.679 31.823 0.027 0.000 1.081 8 V HN 0.335 8.560 8.190 0.058 0.000 0.432 9 Q N 7.616 127.445 119.800 0.048 0.000 2.322 9 Q HA 0.412 4.776 4.340 0.039 0.000 0.265 9 Q C -0.393 175.621 176.000 0.025 0.000 0.985 9 Q CA -1.676 54.151 55.803 0.040 0.000 0.849 9 Q CB 2.079 30.843 28.738 0.045 0.000 1.274 9 Q HN 0.352 8.650 8.270 0.047 0.000 0.449 10 D N 3.085 123.497 120.400 0.020 0.000 2.335 10 D HA -0.249 4.398 4.640 0.012 0.000 0.236 10 D C 0.476 176.782 176.300 0.010 0.000 1.297 10 D CA 0.266 54.274 54.000 0.013 0.000 0.906 10 D CB 0.640 41.447 40.800 0.011 0.000 1.164 10 D HN 0.378 8.760 8.370 0.021 0.000 0.469 11 N N -4.620 114.084 118.700 0.006 0.000 3.167 11 N HA -0.222 4.717 4.740 0.004 -0.197 0.318 11 N C -0.610 174.902 175.510 0.003 0.000 1.268 11 N CA -0.614 52.438 53.050 0.004 0.000 1.197 11 N CB -1.766 36.723 38.487 0.002 0.000 1.464 11 N HN 0.146 8.530 8.380 0.006 0.000 0.555 12 A N -1.014 121.808 122.820 0.003 0.000 2.178 12 A HA -0.132 4.189 4.320 0.001 0.000 0.218 12 A C 0.647 178.229 177.584 -0.002 0.000 1.157 12 A CA 1.655 53.693 52.037 0.001 0.000 0.689 12 A CB -0.113 18.887 19.000 0.001 0.000 0.787 12 A HN 0.080 8.149 8.150 0.005 0.084 0.465 13 S N -1.719 113.980 115.700 -0.002 0.000 2.371 13 S HA -0.127 4.339 4.470 -0.006 0.000 0.221 13 S C -0.169 174.429 174.600 -0.004 0.000 1.036 13 S CA 2.517 60.714 58.200 -0.005 0.000 0.965 13 S CB 0.600 63.797 63.200 -0.005 0.000 0.845 13 S HN 0.249 8.489 8.310 -0.001 0.069 0.475 14 A N -3.365 119.453 122.820 -0.002 0.000 3.137 14 A HA 0.021 4.340 4.320 -0.002 0.000 0.192 14 A C -1.979 175.604 177.584 -0.001 0.000 1.546 14 A CA 0.689 52.725 52.037 -0.002 0.000 1.366 14 A CB -0.392 18.607 19.000 -0.003 0.000 1.113 14 A HN -0.004 8.145 8.150 -0.001 0.000 0.391 15 S N -0.700 114.999 115.700 -0.001 0.000 2.795 15 S HA 0.139 4.609 4.470 -0.000 0.000 0.230 15 S C -2.220 172.379 174.600 -0.001 0.000 0.749 15 S CA 0.304 58.504 58.200 -0.001 0.000 1.066 15 S CB 1.350 64.549 63.200 -0.001 0.000 1.466 15 S HN -0.101 8.208 8.310 -0.001 0.000 0.502 16 L N 0.804 122.027 121.223 -0.000 0.000 2.446 16 L HA 0.532 5.050 4.340 -0.001 -0.178 0.268 16 L C -0.573 176.298 176.870 0.002 0.000 0.975 16 L CA -0.665 54.175 54.840 -0.000 0.000 0.848 16 L CB 3.132 45.191 42.059 -0.001 0.000 1.225 16 L HN -0.299 7.931 8.230 -0.000 0.000 0.410 17 C N 4.052 123.353 119.300 0.002 0.000 2.365 17 C HA 0.447 4.986 4.460 0.010 -0.073 0.349 17 C C -1.159 173.837 174.990 0.008 0.000 1.191 17 C CA -1.584 57.438 59.018 0.007 0.000 2.114 17 C CB 2.586 30.328 27.740 0.005 0.000 2.367 17 C HN 0.637 8.866 8.230 -0.000 0.000 0.530 18 R N 1.122 121.635 120.500 0.021 0.000 2.460 18 R HA 0.658 5.154 4.340 0.018 -0.145 0.303 18 R C -1.052 175.269 176.300 0.035 0.000 0.968 18 R CA -1.109 55.011 56.100 0.032 0.000 0.889 18 R CB 2.146 32.482 30.300 0.060 0.000 1.123 18 R HN 0.002 8.288 8.270 0.026 0.000 0.455 19 V N -1.646 118.278 119.914 0.017 0.000 2.709 19 V HA 0.777 5.073 4.120 0.026 -0.160 0.308 19 V C -1.965 174.130 176.094 0.003 0.000 1.062 19 V CA -2.597 59.706 62.300 0.005 0.000 0.901 19 V CB 3.275 35.076 31.823 -0.037 0.000 1.003 19 V HN 0.061 8.253 8.190 0.004 0.000 0.425 20 V N 5.100 125.024 119.914 0.016 0.000 2.348 20 V HA 0.306 4.612 4.120 0.013 -0.178 0.270 20 V C -0.724 175.362 176.094 -0.012 0.000 1.037 20 V CA -0.983 61.317 62.300 0.001 0.000 0.872 20 V CB 0.214 32.023 31.823 -0.022 0.000 1.002 20 V HN 0.026 8.231 8.190 0.024 0.000 0.464 21 L N 7.428 128.633 121.223 -0.029 0.000 2.264 21 L HA 0.250 4.735 4.340 0.059 -0.110 0.289 21 L C -1.105 175.855 176.870 0.149 0.000 1.044 21 L CA -1.095 53.763 54.840 0.031 0.000 0.807 21 L CB -0.251 41.726 42.059 -0.136 0.000 1.192 21 L HN 0.075 8.273 8.230 -0.054 0.000 0.425 22 Q N 5.324 125.246 119.800 0.203 0.000 2.214 22 Q HA 0.369 4.899 4.340 0.098 -0.131 0.251 22 Q C -1.138 175.006 176.000 0.240 0.000 0.936 22 Q CA -1.085 54.815 55.803 0.161 0.000 0.894 22 Q CB 3.423 32.207 28.738 0.078 0.000 1.252 22 Q HN 0.876 9.167 8.270 0.220 0.111 0.448 23 S N 3.800 119.562 115.700 0.103 0.000 2.571 23 S HA 0.382 4.815 4.470 -0.063 0.000 0.238 23 S C 0.667 175.215 174.600 -0.086 0.000 1.153 23 S CA -0.815 57.351 58.200 -0.056 0.000 1.141 23 S CB 1.282 64.340 63.200 -0.237 0.000 1.133 23 S HN -0.130 8.217 8.310 0.061 0.000 0.464 24 G N 6.533 115.275 108.800 -0.096 0.000 3.639 24 G HA2 -0.464 3.421 3.960 -0.125 0.000 0.224 24 G HA3 -0.464 3.437 3.960 -0.098 0.000 0.224 24 G C -0.798 174.048 174.900 -0.090 0.000 1.339 24 G CA 1.537 46.574 45.100 -0.105 0.000 0.933 24 G HN 0.493 8.731 8.290 -0.086 0.000 0.568 25 A N -0.220 122.560 122.820 -0.067 0.000 2.004 25 A HA 0.009 4.280 4.320 -0.081 0.000 0.175 25 A C -0.111 177.438 177.584 -0.058 0.000 1.902 25 A CA 0.430 52.428 52.037 -0.066 0.000 1.457 25 A CB 1.268 20.234 19.000 -0.057 0.000 1.593 25 A HN -0.034 8.002 8.150 -0.056 0.081 0.363 26 L N -0.892 120.315 121.223 -0.026 0.000 2.468 26 L HA -0.060 4.269 4.340 -0.017 0.000 0.253 26 L C -0.828 176.026 176.870 -0.027 0.000 1.237 26 L CA 0.044 54.882 54.840 -0.003 0.000 0.823 26 L CB 0.452 42.548 42.059 0.061 0.000 1.124 26 L HN -0.673 7.544 8.230 -0.021 0.000 0.504 27 E N -3.069 117.103 120.200 -0.047 0.000 2.367 27 E HA 0.520 4.953 4.350 -0.052 -0.115 0.273 27 E C -1.665 174.955 176.600 0.033 0.000 0.903 27 E CA -1.150 55.181 56.400 -0.115 0.000 0.764 27 E CB 4.204 33.615 29.700 -0.483 0.000 1.252 27 E HN 0.049 8.409 8.360 0.000 0.000 0.446 28 M N -1.407 118.218 119.600 0.041 0.000 2.575 28 M HA 0.412 5.058 4.480 0.157 -0.072 0.284 28 M C -1.719 174.617 176.300 0.060 0.000 1.253 28 M CA -0.887 54.452 55.300 0.064 0.000 0.861 28 M CB 4.898 37.457 32.600 -0.068 0.000 1.733 28 M HN 0.247 8.537 8.290 0.001 0.000 0.462 29 I N -0.679 119.938 120.570 0.078 0.000 2.545 29 I HA 0.483 4.831 4.170 0.068 -0.138 0.292 29 I C -2.237 173.886 176.117 0.010 0.000 1.040 29 I CA -1.651 59.700 61.300 0.084 0.000 1.068 29 I CB 4.258 42.372 38.000 0.190 0.000 1.251 29 I HN 0.827 9.010 8.210 0.075 0.072 0.424 30 A N 4.378 127.187 122.820 -0.017 0.000 2.520 30 A HA 0.678 5.190 4.320 -0.032 -0.212 0.298 30 A C -2.024 175.543 177.584 -0.028 0.000 1.051 30 A CA -1.550 50.456 52.037 -0.050 0.000 0.690 30 A CB 4.117 23.035 19.000 -0.136 0.000 1.281 30 A HN 0.254 8.402 8.150 -0.003 0.000 0.402 31 E N 2.074 122.264 120.200 -0.017 0.000 2.289 31 E HA 0.163 4.513 4.350 0.000 0.000 0.278 31 E C -1.143 175.445 176.600 -0.020 0.000 1.032 31 E CA -0.389 56.006 56.400 -0.008 0.000 0.854 31 E CB 0.837 30.536 29.700 -0.001 0.000 1.046 31 E HN -0.249 8.101 8.360 -0.017 0.000 0.409 32 I N 4.060 124.621 120.570 -0.016 0.000 2.562 32 I HA 0.325 4.482 4.170 -0.021 0.000 0.301 32 I C -1.474 174.638 176.117 -0.008 0.000 1.003 32 I CA -2.154 59.135 61.300 -0.018 0.000 1.127 32 I CB 4.164 42.149 38.000 -0.025 0.000 1.304 32 I HN 0.986 9.089 8.210 -0.009 0.102 0.446 33 E N 6.106 126.303 120.200 -0.006 0.000 2.331 33 E HA 0.439 4.937 4.350 -0.002 -0.149 0.243 33 E C -1.941 174.658 176.600 -0.001 0.000 0.925 33 E CA -1.409 54.990 56.400 -0.002 0.000 0.760 33 E CB 1.646 31.345 29.700 -0.001 0.000 1.254 33 E HN -0.197 8.160 8.360 -0.005 0.000 0.419 34 A N 4.385 127.204 122.820 -0.001 0.000 2.681 34 A HA 0.394 4.714 4.320 -0.000 0.000 0.278 34 A C -2.084 175.499 177.584 -0.000 0.000 1.272 34 A CA -0.267 51.770 52.037 -0.001 0.000 0.750 34 A CB 1.536 20.536 19.000 -0.001 0.000 1.351 34 A HN 0.232 8.381 8.150 -0.002 0.000 0.514 35 C N -4.146 115.154 119.300 -0.000 0.000 4.403 35 C HA 0.234 4.695 4.460 0.000 0.000 0.408 35 C C 0.718 175.708 174.990 0.001 0.000 1.714 35 C CA -0.100 58.918 59.018 0.000 0.000 2.002 35 C CB 0.583 28.323 27.740 0.000 0.000 3.129 35 C HN 0.254 8.484 8.230 -0.000 0.000 0.662 36 R N 1.155 121.655 120.500 0.001 0.000 2.119 36 R HA -0.056 4.285 4.340 0.001 0.000 0.222 36 R C -0.161 176.140 176.300 0.002 0.000 1.088 36 R CA 1.133 57.233 56.100 0.001 0.000 0.984 36 R CB 0.124 30.424 30.300 0.000 0.000 0.884 36 R HN -0.082 8.188 8.270 0.000 0.000 0.447 37 L N -5.238 115.986 121.223 0.002 0.000 4.111 37 L HA -0.315 4.026 4.340 0.003 0.000 0.428 37 L C -0.662 176.210 176.870 0.004 0.000 1.149 37 L CA 0.561 55.403 54.840 0.003 0.000 0.981 37 L CB -1.256 40.806 42.059 0.004 0.000 1.914 37 L HN -0.361 7.870 8.230 0.001 0.000 1.016 38 R N -1.559 118.943 120.500 0.003 0.000 2.356 38 R HA -0.002 4.341 4.340 0.005 0.000 0.234 38 R C 0.082 176.385 176.300 0.003 0.000 0.929 38 R CA -0.036 56.066 56.100 0.004 0.000 1.084 38 R CB 0.144 30.445 30.300 0.003 0.000 1.105 38 R HN -0.161 8.050 8.270 0.001 0.061 0.515 39 L N -1.914 119.310 121.223 0.002 0.000 2.479 39 L HA -0.147 4.192 4.340 -0.003 0.000 0.270 39 L C 0.274 177.149 176.870 0.008 0.000 1.236 39 L CA 0.923 55.763 54.840 0.001 0.000 0.823 39 L CB 0.224 42.282 42.059 -0.002 0.000 1.098 39 L HN -0.464 7.664 8.230 0.002 0.104 0.500 40 R N -2.001 118.506 120.500 0.011 0.000 2.728 40 R HA 0.260 4.613 4.340 0.022 0.000 0.274 40 R C -1.684 174.635 176.300 0.032 0.000 1.030 40 R CA -1.914 54.199 56.100 0.021 0.000 0.876 40 R CB 1.754 32.067 30.300 0.022 0.000 1.259 40 R HN -0.058 8.216 8.270 0.006 0.000 0.468 41 E N 0.544 120.769 120.200 0.041 0.000 2.392 41 E HA -0.320 4.065 4.350 0.059 0.000 0.264 41 E C 0.782 177.433 176.600 0.085 0.000 1.024 41 E CA 1.642 58.077 56.400 0.058 0.000 0.903 41 E CB -0.106 29.624 29.700 0.051 0.000 0.963 41 E HN 0.313 8.695 8.360 0.037 0.000 0.432 42 G N 4.262 113.143 108.800 0.135 0.000 2.141 42 G HA2 -0.515 3.666 3.960 0.368 0.000 0.242 42 G HA3 -0.515 3.564 3.960 0.198 0.000 0.242 42 G C -0.787 174.208 174.900 0.158 0.000 0.982 42 G CA -0.147 45.091 45.100 0.231 0.000 0.662 42 G HN 0.327 8.699 8.290 0.137 0.000 0.527 43 D N 1.466 121.901 120.400 0.058 0.000 2.351 43 D HA -0.038 4.571 4.640 -0.052 0.000 0.251 43 D C -0.923 175.255 176.300 -0.204 0.000 1.137 43 D CA -0.094 53.876 54.000 -0.050 0.000 0.879 43 D CB 1.372 42.151 40.800 -0.035 0.000 1.181 43 D HN -0.585 7.778 8.370 0.070 0.048 0.448 44 K N 4.426 124.615 120.400 -0.351 0.000 2.262 44 K HA 0.378 4.330 4.320 -0.924 -0.186 0.282 44 K C -0.434 175.993 176.600 -0.289 0.000 1.066 44 K CA -0.966 54.951 56.287 -0.616 0.000 0.901 44 K CB 0.505 32.562 32.500 -0.740 0.000 1.089 44 K HN 0.210 8.308 8.250 -0.255 0.000 0.476 45 L N 6.323 127.430 121.223 -0.193 0.000 2.262 45 L HA 0.408 4.899 4.340 0.004 -0.149 0.288 45 L C -0.338 176.648 176.870 0.193 0.000 1.035 45 L CA -1.289 53.550 54.840 -0.001 0.000 0.820 45 L CB 0.049 42.056 42.059 -0.086 0.000 1.204 45 L HN -0.141 7.940 8.230 -0.249 0.000 0.424 46 T N 4.394 119.055 114.554 0.178 0.000 2.922 46 T HA 0.346 4.837 4.350 0.234 0.000 0.285 46 T C -2.002 172.841 174.700 0.240 0.000 1.005 46 T CA -3.019 59.201 62.100 0.200 0.000 1.061 46 T CB 1.776 70.682 68.868 0.063 0.000 1.007 46 T HN 0.322 8.623 8.240 0.101 0.000 0.502 47 P HA 0.042 3.930 4.420 -0.886 0.000 0.276 47 P C -1.252 175.909 177.300 -0.230 0.000 1.235 47 P CA -0.363 62.600 63.100 -0.227 0.000 0.772 47 P CB 0.887 32.591 31.700 0.006 0.000 0.871 48 L N 4.159 125.163 121.223 -0.366 0.000 2.056 48 L HA -0.090 4.175 4.340 -0.127 0.000 0.202 48 L C 0.091 176.872 176.870 -0.147 0.000 1.086 48 L CA 1.547 56.270 54.840 -0.196 0.000 0.758 48 L CB 0.796 42.742 42.059 -0.189 0.000 0.912 48 L HN -0.018 7.818 8.230 -0.656 0.000 0.446 49 A N -3.537 119.183 122.820 -0.167 0.000 2.373 49 A HA -0.046 4.226 4.320 -0.081 0.000 0.190 49 A C 0.243 177.771 177.584 -0.094 0.000 1.544 49 A CA 0.205 52.182 52.037 -0.100 0.000 1.699 49 A CB -0.185 18.775 19.000 -0.067 0.000 1.614 49 A HN -0.161 7.852 8.150 -0.229 0.000 0.667 50 D N -0.421 119.923 120.400 -0.092 0.000 2.149 50 D HA -0.029 4.585 4.640 -0.044 0.000 0.206 50 D C 0.626 176.877 176.300 -0.081 0.000 0.967 50 D CA 1.292 55.254 54.000 -0.065 0.000 0.848 50 D CB 0.536 41.308 40.800 -0.047 0.000 0.998 50 D HN 0.094 8.406 8.370 -0.096 0.000 0.474 51 A N -3.139 119.599 122.820 -0.137 0.000 2.263 51 A HA 0.007 4.236 4.320 -0.153 0.000 0.150 51 A C -0.630 176.815 177.584 -0.231 0.000 1.963 51 A CA -0.051 51.905 52.037 -0.135 0.000 1.452 51 A CB 0.548 19.540 19.000 -0.014 0.000 1.568 51 A HN -0.403 7.654 8.150 -0.156 0.000 0.323 52 R N -0.557 119.840 120.500 -0.171 0.000 2.973 52 R HA -0.164 4.199 4.340 0.038 0.000 0.277 52 R C -0.447 175.665 176.300 -0.314 0.000 1.000 52 R CA 1.503 57.542 56.100 -0.102 0.000 1.175 52 R CB 0.577 30.832 30.300 -0.075 0.000 1.113 52 R HN -0.557 7.635 8.270 -0.130 0.000 0.495 53 Y N -4.425 115.843 120.300 -0.055 0.000 2.544 53 Y HA 0.589 5.253 4.550 -0.038 -0.136 0.342 53 Y C -1.264 174.610 175.900 -0.045 0.000 1.062 53 Y CA -0.798 57.269 58.100 -0.055 0.000 1.023 53 Y CB 5.230 43.634 38.460 -0.094 0.000 1.308 53 Y HN -0.607 7.742 8.280 0.115 0.000 0.457 54 C N 0.664 120.027 119.300 0.106 0.000 2.319 54 C HA 0.280 4.761 4.460 0.035 0.000 0.323 54 C C -1.003 174.008 174.990 0.035 0.000 1.277 54 C CA -1.267 57.778 59.018 0.044 0.000 1.517 54 C CB 1.701 29.446 27.740 0.009 0.000 2.206 54 C HN 0.297 8.598 8.230 0.119 0.000 0.486 55 L N -0.239 120.991 121.223 0.011 0.000 2.357 55 L HA 0.612 5.146 4.340 -0.037 -0.216 0.273 55 L C 0.611 177.462 176.870 -0.031 0.000 1.080 55 L CA -0.801 54.025 54.840 -0.022 0.000 0.803 55 L CB 1.022 43.066 42.059 -0.025 0.000 1.174 55 L HN -0.353 7.884 8.230 0.012 0.000 0.443 56 N N 2.354 121.021 118.700 -0.055 0.000 2.741 56 N HA -0.364 4.341 4.740 -0.059 0.000 0.251 56 N C -0.984 174.506 175.510 -0.033 0.000 1.112 56 N CA 0.969 53.992 53.050 -0.045 0.000 0.750 56 N CB -0.771 37.701 38.487 -0.026 0.000 1.119 56 N HN 0.409 8.830 8.380 -0.085 -0.092 0.561 57 N N -6.294 112.386 118.700 -0.034 0.000 2.727 57 N HA -0.474 4.256 4.740 -0.016 0.000 0.249 57 N C -1.683 173.819 175.510 -0.013 0.000 1.048 57 N CA 1.825 54.862 53.050 -0.021 0.000 0.714 57 N CB -1.093 37.381 38.487 -0.021 0.000 0.959 57 N HN 0.258 8.572 8.380 -0.042 0.041 0.544 58 N N -2.605 116.089 118.700 -0.011 0.000 2.664 58 N HA 0.356 5.092 4.740 -0.008 0.000 0.257 58 N C -1.901 173.605 175.510 -0.007 0.000 1.108 58 N CA -2.790 50.255 53.050 -0.008 0.000 0.822 58 N CB 0.952 39.434 38.487 -0.007 0.000 1.199 58 N HN -0.625 7.742 8.380 -0.012 0.006 0.529 59 P HA -0.258 4.156 4.420 -0.010 0.000 0.225 59 P C -0.147 177.149 177.300 -0.007 0.000 1.141 59 P CA 2.132 65.226 63.100 -0.009 0.000 0.774 59 P CB 0.018 31.711 31.700 -0.012 0.000 0.760 60 T N -2.625 111.926 114.554 -0.005 0.000 2.851 60 T HA -0.232 4.115 4.350 -0.005 0.000 0.262 60 T C 0.865 175.564 174.700 -0.003 0.000 1.043 60 T CA 2.058 64.156 62.100 -0.004 0.000 1.140 60 T CB 0.006 68.872 68.868 -0.004 0.000 0.872 60 T HN -0.071 8.042 8.240 -0.005 0.123 0.446 61 Q N 3.008 122.807 119.800 -0.002 0.000 3.207 61 Q HA 0.213 4.553 4.340 -0.001 0.000 0.335 61 Q C -1.001 175.001 176.000 0.003 0.000 1.374 61 Q CA -1.465 54.338 55.803 -0.001 0.000 1.023 61 Q CB -1.493 27.243 28.738 -0.003 0.000 1.576 61 Q HN -0.241 8.027 8.270 -0.003 0.000 0.515 62 T N -2.868 111.688 114.554 0.004 0.000 2.912 62 T HA 0.631 5.123 4.350 0.020 -0.129 0.280 62 T C -0.243 174.465 174.700 0.014 0.000 0.989 62 T CA -1.584 60.523 62.100 0.011 0.000 0.995 62 T CB 1.983 70.853 68.868 0.003 0.000 1.077 62 T HN -0.581 7.600 8.240 0.001 0.060 0.531 63 L N -5.688 115.551 121.223 0.026 0.000 2.600 63 L HA 0.583 4.930 4.340 0.012 0.000 0.257 63 L C -2.415 174.474 176.870 0.032 0.000 1.048 63 L CA -1.071 53.782 54.840 0.021 0.000 0.869 63 L CB 2.959 45.027 42.059 0.015 0.000 1.482 63 L HN -0.305 7.949 8.230 0.041 0.000 0.408 64 K N -0.834 119.579 120.400 0.021 0.000 2.270 64 K HA 0.423 4.766 4.320 0.037 0.000 0.255 64 K C -1.006 175.605 176.600 0.019 0.000 0.936 64 K CA -1.340 54.961 56.287 0.024 0.000 0.809 64 K CB 1.997 34.503 32.500 0.010 0.000 1.131 64 K HN 0.245 8.502 8.250 0.012 0.000 0.427 65 I N 0.059 120.645 120.570 0.028 0.000 2.428 65 I HA 0.349 4.636 4.170 -0.017 -0.126 0.289 65 I C -0.097 176.020 176.117 -0.001 0.000 1.019 65 I CA -0.388 60.913 61.300 0.001 0.000 1.351 65 I CB 0.779 38.777 38.000 -0.004 0.000 1.412 65 I HN 0.446 8.686 8.210 0.050 0.000 0.513 66 R N 6.633 127.128 120.500 -0.008 0.000 2.206 66 R HA -0.032 4.308 4.340 0.001 0.000 0.198 66 R C -0.259 176.040 176.300 -0.002 0.000 0.986 66 R CA 0.548 56.647 56.100 -0.002 0.000 1.029 66 R CB 1.435 31.734 30.300 -0.003 0.000 0.966 66 R HN 0.586 8.847 8.270 -0.015 0.000 0.487 67 N N -2.620 116.076 118.700 -0.008 0.000 3.193 67 N HA -0.035 4.706 4.740 0.003 0.000 0.234 67 N C -2.315 173.187 175.510 -0.014 0.000 1.267 67 N CA 0.810 53.859 53.050 -0.002 0.000 0.875 67 N CB 1.902 40.393 38.487 0.007 0.000 1.592 67 N HN -0.618 7.752 8.380 -0.016 0.000 0.648 68 A N 4.311 127.114 122.820 -0.028 0.000 2.322 68 A HA 0.361 4.731 4.320 -0.084 -0.101 0.269 68 A C -0.472 177.104 177.584 -0.014 0.000 1.094 68 A CA -0.196 51.800 52.037 -0.068 0.000 0.807 68 A CB 1.384 20.302 19.000 -0.137 0.000 1.047 68 A HN 0.194 8.332 8.150 -0.019 0.000 0.487 69 T N -1.655 112.890 114.554 -0.014 0.000 2.916 69 T HA 0.225 4.674 4.350 0.166 0.000 0.305 69 T C -0.138 174.613 174.700 0.085 0.000 1.119 69 T CA -0.773 61.380 62.100 0.088 0.000 1.008 69 T CB 3.015 71.936 68.868 0.089 0.000 1.129 69 T HN 0.492 8.613 8.240 -0.056 0.085 0.480 70 H N 5.194 124.306 119.070 0.070 0.000 3.262 70 H HA -0.074 4.557 4.556 0.126 0.000 0.270 70 H C -0.791 174.648 175.328 0.186 0.000 1.431 70 H CA 0.027 56.145 56.048 0.117 0.000 1.237 70 H CB -1.757 28.065 29.762 0.100 0.000 1.443 70 H HN 0.645 9.229 8.280 0.507 0.000 0.609 71 Y N -0.880 119.476 120.300 0.093 0.000 3.001 71 Y HA -0.400 4.190 4.550 0.067 0.000 0.187 71 Y C -2.312 173.647 175.900 0.097 0.000 1.462 71 Y CA 0.095 58.233 58.100 0.064 0.000 0.936 71 Y CB -2.029 36.432 38.460 0.001 0.000 1.337 71 Y HN -0.285 8.077 8.280 0.210 0.044 0.428 72 S N 0.531 116.158 115.700 -0.122 0.000 2.617 72 S HA 0.087 4.480 4.470 -0.128 0.000 0.269 72 S C 0.823 175.274 174.600 -0.248 0.000 1.292 72 S CA -0.720 57.392 58.200 -0.147 0.000 1.010 72 S CB 1.639 64.824 63.200 -0.025 0.000 0.944 72 S HN -0.448 7.865 8.310 0.005 0.000 0.536 73 S N 4.117 119.715 115.700 -0.171 0.000 2.368 73 S HA -0.317 4.086 4.470 -0.110 0.000 0.224 73 S C 2.127 176.715 174.600 -0.021 0.000 1.029 73 S CA 3.346 61.493 58.200 -0.089 0.000 0.988 73 S CB -0.308 62.870 63.200 -0.036 0.000 0.838 73 S HN 0.542 8.779 8.310 -0.121 0.000 0.462 74 E N 2.378 122.563 120.200 -0.026 0.000 2.085 74 E HA -0.240 4.096 4.350 -0.022 0.000 0.194 74 E C 2.324 178.916 176.600 -0.014 0.000 0.994 74 E CA 3.386 59.775 56.400 -0.019 0.000 0.801 74 E CB -0.261 29.430 29.700 -0.015 0.000 0.743 74 E HN 0.519 8.859 8.360 -0.033 0.000 0.453 75 R N -0.903 119.599 120.500 0.003 0.000 2.066 75 R HA -0.267 4.082 4.340 0.014 0.000 0.232 75 R C 2.120 178.464 176.300 0.074 0.000 1.131 75 R CA 2.568 58.688 56.100 0.033 0.000 0.955 75 R CB -0.912 29.420 30.300 0.054 0.000 0.851 75 R HN 0.077 8.343 8.270 -0.007 0.000 0.432 76 W N 0.893 122.124 121.300 -0.114 0.000 2.402 76 W HA -0.218 4.437 4.660 -0.008 0.000 0.286 76 W C 1.568 178.063 176.519 -0.040 0.000 1.221 76 W CA 2.640 59.943 57.345 -0.070 0.000 1.257 76 W CB 0.430 29.793 29.460 -0.161 0.000 1.120 76 W HN 0.114 8.367 8.180 0.123 0.000 0.551 77 T N -2.295 112.157 114.554 -0.169 0.000 2.978 77 T HA -0.294 3.801 4.350 -0.425 0.000 0.262 77 T C 1.474 176.046 174.700 -0.212 0.000 1.063 77 T CA 3.121 65.069 62.100 -0.254 0.000 1.140 77 T CB 0.027 68.836 68.868 -0.098 0.000 0.886 77 T HN 0.148 8.175 8.240 -0.014 0.205 0.470 78 N N 1.008 119.627 118.700 -0.135 0.000 2.415 78 N HA -0.097 4.582 4.740 -0.102 0.000 0.176 78 N C 1.564 177.003 175.510 -0.118 0.000 1.042 78 N CA 1.702 54.691 53.050 -0.103 0.000 0.902 78 N CB 0.373 38.827 38.487 -0.056 0.000 0.986 78 N HN 0.102 8.228 8.380 -0.094 0.198 0.447 79 A N 0.871 123.607 122.820 -0.140 0.000 1.843 79 A HA 0.022 4.296 4.320 -0.077 0.000 0.213 79 A C 1.164 178.615 177.584 -0.221 0.000 1.239 79 A CA 2.131 54.094 52.037 -0.122 0.000 0.606 79 A CB 0.108 19.087 19.000 -0.034 0.000 0.903 79 A HN 0.311 8.246 8.150 -0.145 0.128 0.455 80 D N -2.041 118.093 120.400 -0.443 0.000 2.494 80 D HA 0.007 4.461 4.640 -0.310 0.000 0.249 80 D C -0.085 175.982 176.300 -0.388 0.000 1.223 80 D CA -0.743 52.953 54.000 -0.507 0.000 0.865 80 D CB -1.700 38.480 40.800 -1.033 0.000 0.974 80 D HN -0.396 7.620 8.370 -0.590 0.000 0.491 81 K N 0.000 120.238 120.400 -0.269 0.000 0.000 81 K HA 0.000 4.264 4.320 -0.209 -0.069 0.000 81 K CA 0.000 56.173 56.287 -0.190 0.000 0.000 81 K CB 0.000 32.422 32.500 -0.130 0.000 0.000 81 K HN 0.000 7.964 8.250 -0.236 0.144 0.000