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 2ee6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEGG AHKVRAGGPG LERGEAGVPA EFSIWTREAG AGGLSIAVEG DATA SEQUENCE PSKAEITFDD HKNGSCGVSY IAQEPGNYEV SIKFNDEHIP ESPYLVPVIA DATA SEQUENCE PSDDA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N -1.493 114.210 115.700 0.004 0.000 2.655 2 S HA 0.502 4.975 4.470 0.004 0.000 0.266 2 S C -0.415 174.188 174.600 0.005 0.000 1.149 2 S CA -0.553 57.650 58.200 0.004 0.000 0.818 2 S CB 1.979 65.183 63.200 0.006 0.000 1.130 2 S HN 0.274 8.587 8.310 0.004 0.000 0.476 3 S N 0.398 116.100 115.700 0.005 0.000 2.398 3 S HA 0.312 4.784 4.470 0.004 0.000 0.220 3 S C -0.725 173.879 174.600 0.006 0.000 1.046 3 S CA 0.462 58.665 58.200 0.005 0.000 0.953 3 S CB 0.551 63.753 63.200 0.004 0.000 0.856 3 S HN 0.437 8.749 8.310 0.004 0.000 0.506 4 G N 1.140 109.944 108.800 0.006 0.000 2.046 4 G HA2 -0.128 3.838 3.960 0.009 0.000 0.180 4 G HA3 -0.128 3.837 3.960 0.008 0.000 0.180 4 G C -1.402 173.503 174.900 0.008 0.000 1.990 4 G CA -0.599 44.506 45.100 0.008 0.000 0.997 4 G HN -0.570 7.724 8.290 0.006 0.000 0.592 5 S N 2.321 118.027 115.700 0.010 0.000 2.640 5 S HA 0.262 4.738 4.470 0.009 0.000 0.320 5 S C -0.004 174.605 174.600 0.015 0.000 1.097 5 S CA -0.543 57.663 58.200 0.010 0.000 1.092 5 S CB 1.353 64.558 63.200 0.008 0.000 0.988 5 S HN -0.053 8.264 8.310 0.011 0.000 0.470 6 S N 5.726 121.435 115.700 0.015 0.000 2.549 6 S HA 0.085 4.568 4.470 0.022 0.000 0.279 6 S C -0.562 174.052 174.600 0.024 0.000 1.321 6 S CA 0.797 59.008 58.200 0.020 0.000 1.054 6 S CB 0.569 63.780 63.200 0.018 0.000 0.899 6 S HN 0.414 8.731 8.310 0.013 0.000 0.497 7 G N 3.353 112.172 108.800 0.032 0.000 2.312 7 G HA2 -0.040 3.945 3.960 0.041 0.000 0.279 7 G HA3 -0.040 3.943 3.960 0.037 0.000 0.279 7 G C -1.731 173.204 174.900 0.058 0.000 2.698 7 G CA -0.253 44.872 45.100 0.042 0.000 0.764 7 G HN 0.103 8.413 8.290 0.034 0.000 0.465 8 E N 1.697 121.935 120.200 0.063 0.000 2.232 8 E HA 0.473 4.869 4.350 0.078 0.000 0.265 8 E C 0.128 176.785 176.600 0.095 0.000 1.001 8 E CA -0.589 55.855 56.400 0.073 0.000 0.870 8 E CB 1.956 31.689 29.700 0.055 0.000 1.175 8 E HN 0.370 8.764 8.360 0.057 0.000 0.407 9 G N -0.386 108.468 108.800 0.090 0.000 2.545 9 G HA2 -0.251 3.710 3.960 0.002 0.000 0.211 9 G HA3 -0.251 3.849 3.960 0.130 -0.063 0.211 9 G C -1.787 173.185 174.900 0.120 0.000 1.167 9 G CA -0.495 44.652 45.100 0.079 0.000 1.151 9 G HN 0.256 8.596 8.290 0.083 0.000 0.581 10 G N -0.329 108.615 108.800 0.240 0.000 2.592 10 G HA2 -0.252 3.952 3.960 0.406 0.000 0.685 10 G HA3 -0.252 4.005 3.960 0.496 0.000 0.685 10 G C 0.062 175.162 174.900 0.334 0.000 1.278 10 G CA -0.930 44.392 45.100 0.370 0.000 0.822 10 G HN -0.131 8.365 8.290 0.343 0.000 0.652 11 A N 3.536 126.663 122.820 0.512 0.000 1.879 11 A HA -0.445 4.117 4.320 0.403 0.000 0.222 11 A C 0.898 178.596 177.584 0.190 0.000 1.368 11 A CA 3.188 55.454 52.037 0.381 0.000 0.707 11 A CB -0.251 18.953 19.000 0.341 0.000 0.846 11 A HN 0.556 9.007 8.150 0.501 0.000 0.468 12 H N -3.733 115.387 119.070 0.084 0.000 2.407 12 H HA -0.303 4.276 4.556 0.037 0.000 0.293 12 H C 1.421 176.763 175.328 0.023 0.000 1.122 12 H CA 2.110 58.185 56.048 0.045 0.000 1.232 12 H CB -1.360 28.429 29.762 0.044 0.000 1.361 12 H HN 0.283 8.934 8.280 0.619 0.000 0.498 13 K N -0.938 119.078 120.400 -0.641 0.000 2.968 13 K HA 0.041 4.153 4.320 -0.346 0.000 0.249 13 K C -1.876 174.572 176.600 -0.253 0.000 1.062 13 K CA -0.388 55.629 56.287 -0.451 0.000 1.215 13 K CB -0.797 31.408 32.500 -0.492 0.000 1.097 13 K HN 0.041 7.642 8.250 -0.848 0.140 0.462 14 V N -1.811 117.984 119.914 -0.197 0.000 2.569 14 V HA 0.141 4.132 4.120 -0.215 0.000 0.301 14 V C -0.998 175.055 176.094 -0.069 0.000 1.044 14 V CA -1.457 60.716 62.300 -0.213 0.000 0.874 14 V CB 2.544 34.107 31.823 -0.433 0.000 1.002 14 V HN -0.167 7.811 8.190 -0.139 0.128 0.424 15 R N 5.959 126.453 120.500 -0.010 0.000 2.711 15 R HA 0.657 5.238 4.340 0.027 -0.225 0.284 15 R C -1.515 174.829 176.300 0.074 0.000 0.968 15 R CA -2.603 53.513 56.100 0.025 0.000 0.924 15 R CB 3.297 33.589 30.300 -0.015 0.000 1.162 15 R HN -0.208 8.064 8.270 0.002 0.000 0.465 16 A N 1.358 124.222 122.820 0.073 0.000 2.398 16 A HA 0.274 4.668 4.320 0.122 0.000 0.301 16 A C -1.909 175.665 177.584 -0.017 0.000 1.041 16 A CA -0.968 51.108 52.037 0.064 0.000 0.711 16 A CB 2.746 21.756 19.000 0.016 0.000 1.240 16 A HN -0.063 8.384 8.150 0.088 -0.244 0.420 17 G N -0.053 108.730 108.800 -0.028 0.000 2.733 17 G HA2 0.114 4.042 3.960 -0.054 0.000 0.297 17 G HA3 0.114 3.973 3.960 -0.168 0.000 0.297 17 G C -2.613 172.320 174.900 0.056 0.000 1.452 17 G CA 0.514 45.577 45.100 -0.062 0.000 0.940 17 G HN -0.190 8.153 8.290 0.089 0.000 0.547 18 G N -1.718 107.119 108.800 0.062 0.000 2.623 18 G HA2 0.311 4.356 3.960 0.142 0.000 0.290 18 G HA3 0.311 4.405 3.960 0.224 0.000 0.290 18 G C -2.210 172.743 174.900 0.087 0.000 1.437 18 G CA -0.871 44.309 45.100 0.133 0.000 0.798 18 G HN -0.493 7.804 8.290 0.012 0.000 0.488 19 P HA 0.056 4.635 4.420 0.041 -0.135 0.234 19 P C -0.302 177.030 177.300 0.053 0.000 1.167 19 P CA 1.117 64.249 63.100 0.054 0.000 0.763 19 P CB 0.388 32.113 31.700 0.042 0.000 0.835 20 G N -1.208 107.645 108.800 0.088 0.000 2.651 20 G HA2 0.016 4.090 3.960 0.039 0.000 0.207 20 G HA3 0.016 4.179 3.960 0.111 -0.136 0.207 20 G C 0.213 175.173 174.900 0.099 0.000 1.131 20 G CA 0.220 45.370 45.100 0.085 0.000 0.816 20 G HN -0.547 7.742 8.290 0.129 0.079 0.534 21 L N 0.839 122.099 121.223 0.062 0.000 1.989 21 L HA -0.396 3.921 4.340 -0.038 0.000 0.211 21 L C 1.643 178.534 176.870 0.035 0.000 1.071 21 L CA 2.517 57.342 54.840 -0.025 0.000 0.749 21 L CB -0.031 41.937 42.059 -0.153 0.000 0.890 21 L HN -0.364 7.914 8.230 0.082 0.000 0.431 22 E N -4.749 115.472 120.200 0.034 0.000 2.108 22 E HA -0.392 3.980 4.350 0.037 0.000 0.203 22 E C 0.291 176.920 176.600 0.048 0.000 1.022 22 E CA 2.294 58.716 56.400 0.037 0.000 0.823 22 E CB 0.119 29.834 29.700 0.026 0.000 0.744 22 E HN -0.701 7.676 8.360 0.028 0.000 0.456 23 R N -1.719 118.814 120.500 0.053 0.000 2.692 23 R HA 0.107 4.491 4.340 0.075 0.000 0.269 23 R C -2.310 174.027 176.300 0.062 0.000 1.030 23 R CA -0.848 55.289 56.100 0.060 0.000 0.882 23 R CB 3.332 33.658 30.300 0.042 0.000 1.250 23 R HN -0.984 7.314 8.270 0.050 0.002 0.465 24 G N -0.904 107.940 108.800 0.073 0.000 2.798 24 G HA2 0.496 4.454 3.960 -0.003 0.000 0.286 24 G HA3 0.496 4.498 3.960 0.070 0.000 0.286 24 G C -2.446 172.472 174.900 0.030 0.000 1.389 24 G CA -1.003 44.122 45.100 0.041 0.000 0.894 24 G HN -0.287 8.055 8.290 0.086 0.000 0.488 25 E N -2.150 118.045 120.200 -0.010 0.000 2.367 25 E HA 0.554 5.170 4.350 0.031 -0.247 0.273 25 E C -1.020 175.574 176.600 -0.010 0.000 0.903 25 E CA -1.337 55.065 56.400 0.002 0.000 0.764 25 E CB 4.928 34.620 29.700 -0.012 0.000 1.252 25 E HN 0.217 8.541 8.360 -0.059 0.000 0.446 26 A N 2.690 125.523 122.820 0.022 0.000 2.409 26 A HA 0.212 4.692 4.320 0.013 -0.152 0.267 26 A C 0.547 178.131 177.584 -0.001 0.000 1.127 26 A CA 0.199 52.250 52.037 0.024 0.000 0.795 26 A CB -0.097 18.941 19.000 0.063 0.000 1.061 26 A HN 0.499 8.553 8.150 0.036 0.117 0.502 27 G N 3.205 111.993 108.800 -0.019 0.000 2.217 27 G HA2 -0.274 3.675 3.960 -0.018 0.000 0.246 27 G HA3 -0.274 3.679 3.960 -0.011 0.000 0.246 27 G C -0.626 174.247 174.900 -0.045 0.000 0.990 27 G CA 0.394 45.480 45.100 -0.023 0.000 0.627 27 G HN 0.526 8.691 8.290 -0.030 0.107 0.522 28 V N 2.637 122.512 119.914 -0.065 0.000 2.483 28 V HA 0.370 4.447 4.120 -0.071 0.000 0.295 28 V C -1.697 174.309 176.094 -0.147 0.000 1.035 28 V CA -3.893 58.355 62.300 -0.086 0.000 0.896 28 V CB 0.912 32.693 31.823 -0.071 0.000 0.986 28 V HN -0.672 7.388 8.190 -0.061 0.093 0.447 29 P HA 0.001 4.409 4.420 -0.251 -0.139 0.271 29 P C -1.640 175.491 177.300 -0.281 0.000 1.226 29 P CA -0.687 62.286 63.100 -0.211 0.000 0.765 29 P CB -0.287 31.330 31.700 -0.138 0.000 0.835 30 A N 5.557 128.062 122.820 -0.525 0.000 2.322 30 A HA 0.341 4.498 4.320 -0.271 0.000 0.327 30 A C -1.083 176.341 177.584 -0.267 0.000 1.394 30 A CA -1.536 50.195 52.037 -0.510 0.000 0.921 30 A CB 1.127 19.590 19.000 -0.895 0.000 1.153 30 A HN 0.745 8.343 8.150 -0.727 0.116 0.523 31 E N 5.471 125.619 120.200 -0.087 0.000 2.280 31 E HA 0.854 5.359 4.350 -0.092 -0.210 0.264 31 E C -0.780 175.908 176.600 0.148 0.000 1.064 31 E CA -1.339 55.038 56.400 -0.038 0.000 0.900 31 E CB 2.118 31.757 29.700 -0.101 0.000 1.123 31 E HN 0.181 8.482 8.360 -0.098 0.000 0.418 32 F N -3.028 116.925 119.950 0.004 0.000 2.652 32 F HA 0.349 4.887 4.527 0.019 0.000 0.320 32 F C -2.369 173.445 175.800 0.022 0.000 1.115 32 F CA -0.834 57.178 58.000 0.019 0.000 1.053 32 F CB 2.106 41.121 39.000 0.026 0.000 1.297 32 F HN -0.005 8.056 8.300 -0.399 0.000 0.471 33 S N 1.978 117.784 115.700 0.177 0.000 2.541 33 S HA 0.287 4.736 4.470 -0.034 0.000 0.283 33 S C -0.910 173.879 174.600 0.315 0.000 1.196 33 S CA -0.797 57.481 58.200 0.130 0.000 1.062 33 S CB 1.795 65.061 63.200 0.109 0.000 1.009 33 S HN 0.277 8.729 8.310 0.237 0.000 0.502 34 I N 1.930 122.646 120.570 0.244 0.000 2.321 34 I HA 0.111 4.482 4.170 0.335 0.000 0.291 34 I C -0.620 175.676 176.117 0.299 0.000 0.998 34 I CA -0.565 60.910 61.300 0.290 0.000 1.227 34 I CB 1.212 39.344 38.000 0.220 0.000 1.368 34 I HN 0.256 8.538 8.210 0.121 0.000 0.466 35 W N 8.431 129.739 121.300 0.013 0.000 2.585 35 W HA 0.046 4.703 4.660 -0.005 0.000 0.337 35 W C -0.275 176.215 176.519 -0.048 0.000 1.226 35 W CA -1.018 56.321 57.345 -0.011 0.000 1.463 35 W CB -1.225 28.231 29.460 -0.007 0.000 1.458 35 W HN 0.123 8.639 8.180 0.559 0.000 0.458 36 T N -0.744 113.854 114.554 0.074 0.000 3.313 36 T HA 0.280 4.600 4.350 -0.050 0.000 0.263 36 T C -0.040 174.653 174.700 -0.011 0.000 0.983 36 T CA -1.508 60.587 62.100 -0.007 0.000 0.963 36 T CB 0.080 68.939 68.868 -0.014 0.000 1.141 36 T HN -0.377 7.876 8.240 0.021 0.000 0.526 37 R N -1.594 118.907 120.500 0.001 0.000 2.334 37 R HA 0.108 4.432 4.340 -0.027 0.000 0.220 37 R C -0.583 175.720 176.300 0.006 0.000 0.917 37 R CA 1.048 57.139 56.100 -0.016 0.000 1.073 37 R CB -0.441 29.827 30.300 -0.055 0.000 1.056 37 R HN -0.008 8.222 8.270 0.050 0.069 0.506 38 E N 1.077 121.278 120.200 0.002 0.000 2.182 38 E HA -0.013 4.339 4.350 0.003 0.000 0.195 38 E C -0.045 176.543 176.600 -0.019 0.000 0.933 38 E CA -0.305 56.089 56.400 -0.010 0.000 0.940 38 E CB 0.307 29.991 29.700 -0.027 0.000 0.945 38 E HN -0.242 8.027 8.360 -0.006 0.087 0.477 39 A N -0.845 121.948 122.820 -0.045 0.000 2.466 39 A HA -0.030 4.300 4.320 0.018 0.000 0.238 39 A C 0.921 178.551 177.584 0.077 0.000 1.074 39 A CA 0.438 52.484 52.037 0.015 0.000 0.774 39 A CB 0.385 19.383 19.000 -0.003 0.000 1.015 39 A HN -0.516 7.580 8.150 -0.090 0.000 0.498 40 G N 0.934 109.799 108.800 0.109 0.000 2.464 40 G HA2 -0.090 3.910 3.960 0.066 0.000 0.214 40 G HA3 -0.090 3.995 3.960 0.085 -0.074 0.214 40 G C -0.634 174.339 174.900 0.121 0.000 1.218 40 G CA 0.781 45.938 45.100 0.094 0.000 0.794 40 G HN -0.020 8.242 8.290 0.121 0.101 0.542 41 A N -2.141 120.780 122.820 0.169 0.000 2.605 41 A HA 0.218 4.657 4.320 0.199 0.000 0.294 41 A C -2.731 174.935 177.584 0.137 0.000 1.062 41 A CA 0.071 52.206 52.037 0.163 0.000 0.682 41 A CB 1.877 20.925 19.000 0.079 0.000 1.278 41 A HN -0.405 7.855 8.150 0.183 0.000 0.410 42 G N -1.145 107.695 108.800 0.067 0.000 2.325 42 G HA2 0.153 3.968 3.960 -0.242 0.000 0.297 42 G HA3 0.153 3.642 3.960 -0.785 0.000 0.297 42 G C -1.690 173.089 174.900 -0.203 0.000 1.448 42 G CA 0.234 45.163 45.100 -0.286 0.000 0.838 42 G HN -0.105 8.265 8.290 0.134 0.000 0.579 43 G N -2.065 106.550 108.800 -0.309 0.000 2.580 43 G HA2 0.312 4.244 3.960 -0.046 0.000 0.278 43 G HA3 0.312 4.185 3.960 -0.145 0.000 0.278 43 G C -1.444 173.428 174.900 -0.047 0.000 1.212 43 G CA -1.193 43.826 45.100 -0.136 0.000 0.939 43 G HN 0.013 8.059 8.290 -0.407 0.000 0.513 44 L N -1.577 119.660 121.223 0.023 0.000 2.422 44 L HA 0.461 5.056 4.340 0.194 -0.139 0.264 44 L C -0.848 176.020 176.870 -0.003 0.000 0.984 44 L CA -0.558 54.349 54.840 0.113 0.000 0.819 44 L CB 4.007 46.196 42.059 0.217 0.000 1.330 44 L HN 0.055 8.260 8.230 -0.040 0.000 0.410 45 S N 2.603 118.323 115.700 0.033 0.000 2.538 45 S HA 0.427 4.863 4.470 -0.056 0.000 0.288 45 S C -1.863 172.764 174.600 0.045 0.000 1.108 45 S CA -1.296 56.900 58.200 -0.007 0.000 0.971 45 S CB 1.870 65.054 63.200 -0.027 0.000 1.041 45 S HN 0.101 8.463 8.310 0.087 0.000 0.483 46 I N 4.641 125.240 120.570 0.048 0.000 2.498 46 I HA 0.410 4.780 4.170 0.095 -0.143 0.290 46 I C -1.256 174.897 176.117 0.060 0.000 1.032 46 I CA -0.869 60.486 61.300 0.092 0.000 1.073 46 I CB 3.349 41.456 38.000 0.179 0.000 1.251 46 I HN 0.375 8.592 8.210 0.011 0.000 0.426 47 A N 7.627 130.477 122.820 0.049 0.000 2.446 47 A HA 0.415 4.761 4.320 0.043 0.000 0.282 47 A C -2.187 175.414 177.584 0.028 0.000 1.102 47 A CA -0.884 51.177 52.037 0.041 0.000 0.737 47 A CB 2.642 21.668 19.000 0.044 0.000 1.212 47 A HN 0.256 8.437 8.150 0.051 0.000 0.434 48 V N 5.898 125.823 119.914 0.018 0.000 2.368 48 V HA -0.011 4.097 4.120 -0.020 0.000 0.266 48 V C -0.942 175.219 176.094 0.112 0.000 1.045 48 V CA -0.732 61.575 62.300 0.012 0.000 0.899 48 V CB -0.595 31.181 31.823 -0.078 0.000 1.006 48 V HN 0.316 8.525 8.190 0.031 0.000 0.470 49 E N 6.973 127.241 120.200 0.114 0.000 2.212 49 E HA 0.334 4.750 4.350 0.109 0.000 0.268 49 E C -1.188 175.437 176.600 0.041 0.000 0.902 49 E CA -1.675 54.780 56.400 0.092 0.000 0.779 49 E CB 3.857 33.584 29.700 0.045 0.000 1.172 49 E HN -0.229 8.183 8.360 0.086 0.000 0.409 50 G N 2.453 111.215 108.800 -0.064 0.000 2.500 50 G HA2 0.189 3.987 3.960 -0.270 0.000 0.299 50 G HA3 0.189 3.648 3.960 -0.835 0.000 0.299 50 G C -2.543 172.193 174.900 -0.273 0.000 1.242 50 G CA 0.170 45.060 45.100 -0.351 0.000 0.859 50 G HN 0.027 8.317 8.290 -0.000 0.000 0.481 51 P HA 0.089 4.438 4.420 -0.118 0.000 0.230 51 P C -1.527 175.725 177.300 -0.080 0.000 1.158 51 P CA 1.072 64.064 63.100 -0.179 0.000 0.769 51 P CB 0.581 32.175 31.700 -0.177 0.000 0.807 52 S N -3.543 112.130 115.700 -0.044 0.000 2.705 52 S HA 0.036 4.551 4.470 0.076 0.000 0.280 52 S C -1.467 173.275 174.600 0.237 0.000 1.174 52 S CA -1.369 56.904 58.200 0.122 0.000 0.823 52 S CB 1.912 65.227 63.200 0.193 0.000 1.162 52 S HN -0.804 7.322 8.310 -0.199 0.066 0.487 53 K N 1.999 122.513 120.400 0.191 0.000 2.276 53 K HA 0.030 4.455 4.320 0.174 0.000 0.283 53 K C -1.536 175.170 176.600 0.178 0.000 1.044 53 K CA 0.082 56.471 56.287 0.170 0.000 0.944 53 K CB 0.820 33.381 32.500 0.102 0.000 1.012 53 K HN 0.207 8.545 8.250 0.146 0.000 0.472 54 A N 4.894 127.807 122.820 0.154 0.000 2.337 54 A HA 0.482 4.939 4.320 0.022 -0.123 0.329 54 A C -1.272 176.358 177.584 0.077 0.000 1.146 54 A CA -1.400 50.675 52.037 0.063 0.000 0.800 54 A CB 2.120 21.105 19.000 -0.024 0.000 1.220 54 A HN 0.221 8.470 8.150 0.165 0.000 0.472 55 E N 3.142 123.384 120.200 0.071 0.000 2.343 55 E HA 0.069 4.460 4.350 0.069 0.000 0.269 55 E C -1.328 175.341 176.600 0.115 0.000 1.047 55 E CA -0.312 56.133 56.400 0.075 0.000 0.874 55 E CB 1.802 31.530 29.700 0.048 0.000 1.033 55 E HN 0.227 8.618 8.360 0.050 0.000 0.409 56 I N 2.137 122.769 120.570 0.103 0.000 2.619 56 I HA 0.470 4.910 4.170 0.168 -0.169 0.292 56 I C -0.371 175.809 176.117 0.106 0.000 1.100 56 I CA -1.005 60.372 61.300 0.129 0.000 1.043 56 I CB 3.494 41.571 38.000 0.128 0.000 1.239 56 I HN 0.120 8.379 8.210 0.082 0.000 0.420 57 T N 7.651 122.268 114.554 0.106 0.000 2.937 57 T HA 0.358 4.768 4.350 0.099 0.000 0.297 57 T C -1.885 172.878 174.700 0.104 0.000 0.991 57 T CA -0.469 61.682 62.100 0.085 0.000 0.990 57 T CB 2.065 70.948 68.868 0.026 0.000 0.991 57 T HN 0.194 8.502 8.240 0.113 0.000 0.440 58 F N 8.411 128.355 119.950 -0.010 0.000 2.427 58 F HA 0.322 4.826 4.527 -0.038 0.000 0.348 58 F C -1.319 174.473 175.800 -0.012 0.000 1.125 58 F CA -1.256 56.734 58.000 -0.018 0.000 0.989 58 F CB 2.107 41.104 39.000 -0.005 0.000 1.165 58 F HN 0.437 8.874 8.300 0.229 0.000 0.442 59 D N 7.425 127.657 120.400 -0.279 0.000 2.476 59 D HA 0.066 4.724 4.640 0.030 0.000 0.251 59 D C -1.557 174.619 176.300 -0.206 0.000 1.291 59 D CA -0.388 53.538 54.000 -0.122 0.000 0.939 59 D CB 1.982 42.736 40.800 -0.076 0.000 1.221 59 D HN 0.174 8.191 8.370 -0.588 0.000 0.567 60 D N 3.403 123.767 120.400 -0.061 0.000 2.349 60 D HA -0.134 4.433 4.640 -0.121 0.000 0.266 60 D C -0.569 175.727 176.300 -0.007 0.000 1.293 60 D CA 0.481 54.462 54.000 -0.032 0.000 0.926 60 D CB 0.462 41.312 40.800 0.082 0.000 1.090 60 D HN 0.159 8.569 8.370 0.067 0.000 0.502 61 H N 5.951 124.952 119.070 -0.115 0.000 2.344 61 H HA -0.072 4.441 4.556 -0.072 0.000 0.307 61 H C 0.116 175.407 175.328 -0.063 0.000 1.057 61 H CA 1.528 57.524 56.048 -0.088 0.000 1.373 61 H CB 1.260 30.958 29.762 -0.108 0.000 1.421 61 H HN 0.320 8.606 8.280 0.009 0.000 0.532 62 K N -3.146 117.175 120.400 -0.132 0.000 2.439 62 K HA 0.330 4.508 4.320 -0.237 0.000 0.260 62 K C -0.864 175.701 176.600 -0.058 0.000 1.032 62 K CA -2.006 54.182 56.287 -0.165 0.000 0.882 62 K CB 2.778 35.203 32.500 -0.125 0.000 1.420 62 K HN -0.768 7.501 8.250 0.031 0.000 0.455 63 N N -1.038 117.629 118.700 -0.054 0.000 2.331 63 N HA -0.089 4.649 4.740 -0.004 0.000 0.180 63 N C 1.612 177.114 175.510 -0.013 0.000 1.019 63 N CA 1.749 54.786 53.050 -0.021 0.000 0.881 63 N CB -0.008 38.465 38.487 -0.023 0.000 0.972 63 N HN 0.191 8.526 8.380 -0.074 0.000 0.435 64 G N -0.869 107.913 108.800 -0.031 0.000 2.424 64 G HA2 -0.145 3.788 3.960 -0.044 0.000 0.214 64 G HA3 -0.145 3.776 3.960 -0.064 0.000 0.214 64 G C -0.687 174.188 174.900 -0.042 0.000 1.202 64 G CA 0.629 45.702 45.100 -0.046 0.000 0.793 64 G HN -0.042 8.200 8.290 -0.038 0.025 0.534 65 S N -3.120 112.560 115.700 -0.033 0.000 2.638 65 S HA 0.445 4.895 4.470 -0.033 0.000 0.302 65 S C -0.532 174.043 174.600 -0.042 0.000 1.096 65 S CA -0.954 57.222 58.200 -0.040 0.000 0.953 65 S CB 3.389 66.549 63.200 -0.066 0.000 1.107 65 S HN -0.599 7.701 8.310 -0.016 0.000 0.503 66 C N -1.610 117.623 119.300 -0.112 0.000 2.735 66 C HA 0.432 4.785 4.460 -0.179 0.000 0.444 66 C C 0.237 175.001 174.990 -0.376 0.000 1.331 66 C CA -0.845 58.017 59.018 -0.260 0.000 2.225 66 C CB 3.146 30.655 27.740 -0.385 0.000 2.917 66 C HN 0.540 8.707 8.230 -0.106 0.000 0.567 67 G N 2.813 111.409 108.800 -0.341 0.000 3.316 67 G HA2 -0.277 3.487 3.960 -0.327 0.000 0.445 67 G HA3 -0.277 3.501 3.960 -0.304 0.000 0.445 67 G C -1.954 172.660 174.900 -0.477 0.000 1.002 67 G CA 0.061 44.944 45.100 -0.361 0.000 0.818 67 G HN -0.396 7.735 8.290 -0.266 0.000 0.404 68 V N 4.262 123.825 119.914 -0.585 0.000 2.513 68 V HA 0.675 4.709 4.120 -0.373 -0.138 0.299 68 V C -1.384 174.437 176.094 -0.455 0.000 1.035 68 V CA -2.133 59.845 62.300 -0.537 0.000 0.889 68 V CB 1.973 33.451 31.823 -0.575 0.000 0.988 68 V HN -0.564 7.207 8.190 -0.699 0.000 0.440 69 S N 4.027 119.631 115.700 -0.160 0.000 2.568 69 S HA 0.538 5.159 4.470 -0.054 -0.183 0.293 69 S C -2.098 172.576 174.600 0.122 0.000 1.089 69 S CA -2.304 55.865 58.200 -0.052 0.000 0.945 69 S CB 2.602 65.738 63.200 -0.106 0.000 1.077 69 S HN -0.251 7.994 8.310 -0.109 0.000 0.485 70 Y N -1.084 119.226 120.300 0.018 0.000 2.479 70 Y HA 0.701 5.422 4.550 0.001 -0.170 0.338 70 Y C -2.579 173.296 175.900 -0.042 0.000 1.055 70 Y CA -1.968 56.136 58.100 0.007 0.000 1.023 70 Y CB 2.349 40.837 38.460 0.046 0.000 1.287 70 Y HN -0.240 7.886 8.280 -0.256 0.000 0.447 71 I N 3.128 123.692 120.570 -0.010 0.000 2.433 71 I HA 0.296 4.341 4.170 -0.209 0.000 0.292 71 I C -1.559 174.516 176.117 -0.070 0.000 1.001 71 I CA -1.555 59.687 61.300 -0.097 0.000 1.119 71 I CB 4.090 42.050 38.000 -0.067 0.000 1.289 71 I HN -0.132 8.123 8.210 0.074 0.000 0.438 72 A N 6.370 129.103 122.820 -0.145 0.000 2.273 72 A HA 0.499 4.687 4.320 -0.220 0.000 0.320 72 A C 0.520 178.083 177.584 -0.035 0.000 1.358 72 A CA -1.874 50.034 52.037 -0.215 0.000 0.910 72 A CB 1.395 20.062 19.000 -0.554 0.000 1.159 72 A HN 0.808 8.865 8.150 -0.155 0.000 0.526 73 Q N 3.609 123.425 119.800 0.027 0.000 2.181 73 Q HA -0.320 4.037 4.340 0.028 0.000 0.205 73 Q C 0.470 176.521 176.000 0.086 0.000 0.980 73 Q CA 1.971 57.805 55.803 0.052 0.000 0.862 73 Q CB 0.002 28.775 28.738 0.060 0.000 0.905 73 Q HN 0.678 8.966 8.270 0.029 0.000 0.429 74 E N -2.219 118.076 120.200 0.159 0.000 2.238 74 E HA 0.338 4.758 4.350 0.117 0.000 0.267 74 E C -2.229 174.533 176.600 0.271 0.000 0.887 74 E CA -3.124 53.381 56.400 0.176 0.000 0.769 74 E CB 1.296 31.090 29.700 0.157 0.000 1.187 74 E HN -0.856 7.605 8.360 0.211 0.026 0.416 75 P HA -0.093 4.472 4.420 0.241 0.000 0.272 75 P C -0.967 176.443 177.300 0.185 0.000 1.240 75 P CA -0.462 62.757 63.100 0.198 0.000 0.791 75 P CB 0.772 32.536 31.700 0.107 0.000 0.978 76 G N -2.137 106.770 108.800 0.178 0.000 2.357 76 G HA2 -0.205 3.769 3.960 0.023 0.000 0.289 76 G HA3 -0.205 3.704 3.960 -0.085 0.000 0.289 76 G C -2.831 172.109 174.900 0.067 0.000 1.302 76 G CA -0.428 44.694 45.100 0.038 0.000 0.936 76 G HN -0.157 8.122 8.290 0.213 0.139 0.513 77 N N 0.789 119.458 118.700 -0.052 0.000 2.558 77 N HA 0.112 5.060 4.740 0.104 -0.145 0.233 77 N C -1.182 174.289 175.510 -0.065 0.000 1.038 77 N CA -0.883 52.170 53.050 0.005 0.000 0.934 77 N CB -0.576 37.906 38.487 -0.009 0.000 1.175 77 N HN -0.011 8.303 8.380 -0.109 0.000 0.512 78 Y N 3.329 123.649 120.300 0.033 0.000 2.404 78 Y HA -0.060 4.639 4.550 0.009 -0.144 0.344 78 Y C -0.548 175.339 175.900 -0.022 0.000 0.995 78 Y CA 0.073 58.177 58.100 0.007 0.000 1.201 78 Y CB 0.499 38.967 38.460 0.012 0.000 1.151 78 Y HN -0.220 8.305 8.280 0.408 0.000 0.517 79 E N 5.413 125.661 120.200 0.080 0.000 2.001 79 E HA 0.500 5.109 4.350 0.061 -0.222 0.279 79 E C -0.675 175.955 176.600 0.049 0.000 1.045 79 E CA -1.501 54.932 56.400 0.055 0.000 0.833 79 E CB 1.344 31.062 29.700 0.029 0.000 1.077 79 E HN 0.752 9.136 8.360 0.039 0.000 0.397 80 V N 9.172 129.099 119.914 0.021 0.000 2.389 80 V HA 0.209 4.544 4.120 -0.023 -0.229 0.264 80 V C -0.703 175.443 176.094 0.086 0.000 1.049 80 V CA -0.389 61.899 62.300 -0.019 0.000 0.932 80 V CB -0.327 31.379 31.823 -0.194 0.000 1.011 80 V HN 0.117 8.321 8.190 0.024 0.000 0.475 81 S N 8.061 123.814 115.700 0.088 0.000 2.439 81 S HA 0.279 4.854 4.470 0.176 0.000 0.282 81 S C -1.643 173.013 174.600 0.093 0.000 1.170 81 S CA -0.973 57.303 58.200 0.128 0.000 1.054 81 S CB 0.392 63.673 63.200 0.135 0.000 0.956 81 S HN 0.627 8.884 8.310 0.062 0.090 0.490 82 I N 9.100 129.747 120.570 0.128 0.000 2.355 82 I HA 0.393 4.854 4.170 0.082 -0.242 0.288 82 I C -1.474 174.640 176.117 -0.005 0.000 0.999 82 I CA -1.026 60.338 61.300 0.106 0.000 1.163 82 I CB 2.086 40.210 38.000 0.207 0.000 1.316 82 I HN 0.209 8.540 8.210 0.201 0.000 0.454 83 K N 6.299 126.669 120.400 -0.050 0.000 2.323 83 K HA 0.489 4.826 4.320 -0.178 -0.123 0.259 83 K C -1.670 174.981 176.600 0.085 0.000 0.947 83 K CA -1.546 54.674 56.287 -0.112 0.000 0.819 83 K CB 3.039 35.400 32.500 -0.231 0.000 1.109 83 K HN -0.229 8.018 8.250 -0.005 0.000 0.429 84 F N 5.792 125.726 119.950 -0.026 0.000 2.410 84 F HA 0.303 4.983 4.527 0.019 -0.141 0.349 84 F C -0.510 175.299 175.800 0.015 0.000 1.117 84 F CA -2.281 55.729 58.000 0.016 0.000 1.104 84 F CB 2.678 41.708 39.000 0.050 0.000 1.122 84 F HN 0.820 9.166 8.300 0.212 0.082 0.483 85 N N 7.588 125.917 118.700 -0.618 0.000 2.701 85 N HA -0.423 4.074 4.740 -0.406 0.000 0.250 85 N C -1.418 173.968 175.510 -0.207 0.000 1.046 85 N CA 0.834 53.587 53.050 -0.494 0.000 0.733 85 N CB -1.752 36.328 38.487 -0.679 0.000 0.973 85 N HN 0.651 8.546 8.380 -0.617 0.115 0.541 86 D N -8.124 112.203 120.400 -0.123 0.000 2.873 86 D HA -0.469 4.142 4.640 -0.049 0.000 0.228 86 D C -1.523 174.773 176.300 -0.007 0.000 1.122 86 D CA 1.102 55.069 54.000 -0.055 0.000 0.758 86 D CB -1.257 39.514 40.800 -0.049 0.000 1.094 86 D HN 0.322 8.599 8.370 -0.125 0.018 0.434 87 E N -3.016 117.193 120.200 0.014 0.000 2.308 87 E HA 0.194 4.608 4.350 0.106 0.000 0.275 87 E C -1.475 175.184 176.600 0.097 0.000 0.890 87 E CA -1.542 54.912 56.400 0.089 0.000 0.754 87 E CB 4.167 33.941 29.700 0.124 0.000 1.207 87 E HN -0.320 8.007 8.360 -0.002 0.032 0.426 88 H N 4.183 123.309 119.070 0.094 0.000 2.767 88 H HA 0.033 4.653 4.556 0.106 0.000 0.316 88 H C 0.519 175.906 175.328 0.098 0.000 1.059 88 H CA 1.235 57.337 56.048 0.089 0.000 1.461 88 H CB 0.461 30.253 29.762 0.049 0.000 1.475 88 H HN 0.319 8.770 8.280 0.285 0.000 0.531 89 I N 0.759 121.439 120.570 0.182 0.000 2.834 89 I HA 0.435 4.701 4.170 0.160 0.000 0.305 89 I C 0.087 176.255 176.117 0.085 0.000 1.008 89 I CA -2.827 58.558 61.300 0.143 0.000 1.273 89 I CB -0.317 37.759 38.000 0.127 0.000 1.432 89 I HN -0.407 7.890 8.210 0.144 0.000 0.557 90 P HA -0.081 4.338 4.420 -0.000 0.000 0.239 90 P C -0.782 176.470 177.300 -0.080 0.000 1.184 90 P CA 1.424 64.525 63.100 0.001 0.000 0.760 90 P CB -0.051 31.662 31.700 0.022 0.000 0.884 91 E N -3.808 116.317 120.200 -0.126 0.000 2.583 91 E HA 0.140 4.282 4.350 -0.346 0.000 0.213 91 E C -1.429 174.623 176.600 -0.914 0.000 0.989 91 E CA -0.751 55.429 56.400 -0.368 0.000 0.991 91 E CB 0.732 30.353 29.700 -0.132 0.000 1.040 91 E HN 0.219 8.438 8.360 -0.044 0.114 0.481 92 S N -0.650 114.812 115.700 -0.395 0.000 2.570 92 S HA 0.308 4.495 4.470 -0.597 -0.076 0.286 92 S C -2.223 172.372 174.600 -0.009 0.000 1.099 92 S CA -2.623 55.431 58.200 -0.245 0.000 0.913 92 S CB 1.518 64.806 63.200 0.147 0.000 1.085 92 S HN -0.517 7.533 8.310 -0.158 0.166 0.480 93 P HA -0.015 4.583 4.420 0.182 -0.068 0.272 93 P C -1.683 175.565 177.300 -0.087 0.000 1.240 93 P CA -0.219 62.922 63.100 0.069 0.000 0.791 93 P CB 0.717 32.478 31.700 0.103 0.000 0.978 94 Y N -2.539 117.741 120.300 -0.034 0.000 2.419 94 Y HA 0.031 4.552 4.550 -0.047 0.000 0.328 94 Y C -0.359 175.511 175.900 -0.049 0.000 1.162 94 Y CA -0.344 57.718 58.100 -0.063 0.000 1.174 94 Y CB 2.160 40.541 38.460 -0.132 0.000 1.228 94 Y HN 0.596 8.982 8.280 0.360 0.110 0.473 95 L N 1.645 122.928 121.223 0.100 0.000 2.324 95 L HA 0.269 4.649 4.340 0.067 0.000 0.274 95 L C -1.174 175.746 176.870 0.083 0.000 1.012 95 L CA -0.807 54.073 54.840 0.067 0.000 0.859 95 L CB 0.838 42.913 42.059 0.028 0.000 1.224 95 L HN 0.263 8.547 8.230 0.089 0.000 0.429 96 V N 6.896 126.872 119.914 0.104 0.000 2.294 96 V HA 0.473 4.656 4.120 0.106 0.000 0.272 96 V C -2.154 174.036 176.094 0.160 0.000 1.027 96 V CA -4.954 57.424 62.300 0.130 0.000 0.823 96 V CB -0.194 31.730 31.823 0.170 0.000 1.030 96 V HN 0.142 8.395 8.190 0.105 0.000 0.457 97 P HA 0.014 4.500 4.420 0.109 0.000 0.266 97 P C -1.029 176.349 177.300 0.130 0.000 1.419 97 P CA -0.858 62.307 63.100 0.108 0.000 1.112 97 P CB -0.955 30.785 31.700 0.067 0.000 1.438 98 V N 6.405 126.437 119.914 0.197 0.000 2.732 98 V HA 0.021 4.333 4.120 0.135 -0.111 0.297 98 V C -0.057 176.121 176.094 0.140 0.000 1.060 98 V CA 0.112 62.523 62.300 0.186 0.000 1.038 98 V CB 0.940 32.928 31.823 0.275 0.000 1.003 98 V HN 0.614 8.887 8.190 0.259 0.072 0.481 99 I N -0.273 120.354 120.570 0.096 0.000 2.894 99 I HA 0.443 4.661 4.170 0.080 0.000 0.302 99 I C -1.998 174.152 176.117 0.056 0.000 1.188 99 I CA -2.266 59.077 61.300 0.071 0.000 1.014 99 I CB 4.070 42.101 38.000 0.050 0.000 1.242 99 I HN -0.252 8.006 8.210 0.080 0.000 0.430 100 A N 1.917 124.766 122.820 0.049 0.000 2.347 100 A HA 0.308 4.650 4.320 0.036 0.000 0.287 100 A C -1.246 176.353 177.584 0.024 0.000 1.199 100 A CA -2.057 50.002 52.037 0.036 0.000 0.851 100 A CB -1.024 17.998 19.000 0.036 0.000 1.118 100 A HN 0.267 8.447 8.150 0.050 0.000 0.525 101 P HA 0.022 4.449 4.420 0.012 0.000 0.271 101 P C -1.000 176.306 177.300 0.009 0.000 1.226 101 P CA -0.307 62.800 63.100 0.011 0.000 0.765 101 P CB 1.121 32.824 31.700 0.004 0.000 0.835 102 S N 2.870 118.576 115.700 0.009 0.000 2.461 102 S HA 0.076 4.551 4.470 0.008 0.000 0.322 102 S C -0.831 173.772 174.600 0.005 0.000 1.063 102 S CA -0.507 57.698 58.200 0.008 0.000 1.120 102 S CB 0.490 63.696 63.200 0.009 0.000 0.968 102 S HN 0.149 8.465 8.310 0.009 0.000 0.467 103 D N 5.022 125.424 120.400 0.004 0.000 2.163 103 D HA 0.099 4.740 4.640 0.002 0.000 0.248 103 D C -0.936 175.365 176.300 0.002 0.000 1.035 103 D CA -0.183 53.818 54.000 0.002 0.000 0.872 103 D CB 1.984 42.784 40.800 0.000 0.000 1.183 103 D HN 0.065 8.437 8.370 0.004 0.000 0.445 104 D N 2.555 122.956 120.400 0.002 0.000 2.280 104 D HA 0.120 4.762 4.640 0.002 0.000 0.236 104 D C -0.797 175.504 176.300 0.001 0.000 1.082 104 D CA -0.116 53.885 54.000 0.002 0.000 0.834 104 D CB 0.888 41.689 40.800 0.002 0.000 1.100 104 D HN 0.022 8.392 8.370 0.001 0.000 0.486 105 A N 0.000 122.821 122.820 0.001 0.000 2.254 105 A HA 0.000 4.320 4.320 0.000 0.000 0.244 105 A CA 0.000 52.037 52.037 0.000 0.000 0.836 105 A CB 0.000 19.000 19.000 0.000 0.000 0.831 105 A HN 0.000 8.151 8.150 0.001 0.000 0.486