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 1itp_20_A DATA FIRST_RESID 1 DATA SEQUENCE GSAGKFIVIF KNDVSEDKIR ETKDEVIAEG GTITNEYNMP GMKGFAGELT DATA SEQUENCE PQSLTKFQGL QGDLIDSIEE DGIVTTQ 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 0.000 1 G HA3 0.000 3.983 3.960 0.039 0.000 0.000 1 G C 0.000 174.934 174.900 0.056 0.000 0.000 1 G CA 0.000 45.128 45.100 0.047 0.000 0.000 2 S N 2.868 118.612 115.700 0.073 0.000 2.229 2 S HA -0.012 4.493 4.470 0.058 0.000 0.221 2 S C -0.077 174.588 174.600 0.109 0.000 1.316 2 S CA 0.379 58.628 58.200 0.081 0.000 1.002 2 S CB 0.764 64.015 63.200 0.084 0.000 0.854 2 S HN -0.552 7.977 8.310 0.081 -0.171 0.451 3 A N 0.668 123.583 122.820 0.158 0.000 2.411 3 A HA 0.219 4.618 4.320 0.131 0.000 0.251 3 A C -1.085 176.668 177.584 0.282 0.000 1.317 3 A CA -0.522 51.635 52.037 0.199 0.000 0.904 3 A CB 0.073 19.198 19.000 0.208 0.000 0.993 3 A HN -0.392 7.850 8.150 0.153 0.000 0.504 4 G N -2.955 105.995 108.800 0.249 0.000 2.422 4 G HA2 -0.310 3.756 3.960 0.102 0.000 0.607 4 G HA3 -0.310 3.698 3.960 0.080 0.000 0.607 4 G C -2.498 172.581 174.900 0.298 0.000 1.270 4 G CA -0.586 44.621 45.100 0.179 0.000 0.992 4 G HN -0.701 7.773 8.290 0.201 -0.063 0.499 5 K N 0.312 120.787 120.400 0.124 0.000 2.123 5 K HA 0.859 5.551 4.320 0.358 -0.157 0.259 5 K C -1.070 175.579 176.600 0.081 0.000 0.960 5 K CA -0.864 55.542 56.287 0.198 0.000 0.872 5 K CB 2.484 35.031 32.500 0.079 0.000 1.079 5 K HN 0.088 8.331 8.250 -0.012 0.000 0.440 6 F N -0.379 119.567 119.950 -0.008 0.000 2.611 6 F HA 0.303 4.816 4.527 -0.022 0.000 0.324 6 F C -1.227 174.484 175.800 -0.150 0.000 1.061 6 F CA -1.891 56.086 58.000 -0.040 0.000 0.954 6 F CB 5.222 44.231 39.000 0.016 0.000 1.301 6 F HN 0.645 9.215 8.300 0.451 0.000 0.482 7 I N -1.377 119.190 120.570 -0.006 0.000 2.517 7 I HA 0.532 4.694 4.170 -0.319 -0.183 0.280 7 I C -1.571 174.417 176.117 -0.216 0.000 1.061 7 I CA -0.877 60.327 61.300 -0.161 0.000 1.091 7 I CB 1.527 39.501 38.000 -0.043 0.000 1.205 7 I HN 0.051 8.291 8.210 0.051 0.000 0.459 8 V N 3.947 123.562 119.914 -0.500 0.000 2.881 8 V HA 0.840 4.968 4.120 -0.180 -0.116 0.316 8 V C -2.577 173.186 176.094 -0.551 0.000 1.070 8 V CA -2.498 59.566 62.300 -0.394 0.000 0.976 8 V CB 3.534 35.160 31.823 -0.327 0.000 1.038 8 V HN -0.264 7.355 8.190 -0.951 0.000 0.446 9 I N 0.509 120.823 120.570 -0.427 0.000 3.239 9 I HA 0.397 4.083 4.170 -0.942 -0.082 0.314 9 I C -1.119 174.740 176.117 -0.429 0.000 1.126 9 I CA -1.742 59.207 61.300 -0.584 0.000 0.973 9 I CB 5.094 42.937 38.000 -0.261 0.000 1.252 9 I HN 0.566 8.652 8.210 -0.207 0.000 0.463 10 F N 1.481 121.470 119.950 0.064 0.000 2.565 10 F HA 0.421 5.137 4.527 0.055 -0.156 0.313 10 F C -0.754 175.071 175.800 0.042 0.000 1.091 10 F CA -2.314 55.720 58.000 0.056 0.000 0.915 10 F CB 2.947 41.984 39.000 0.062 0.000 1.208 10 F HN 0.602 8.727 8.300 -0.293 0.000 0.453 11 K N 0.500 121.031 120.400 0.218 0.000 2.274 11 K HA -0.296 4.400 4.320 0.094 -0.320 0.255 11 K C -0.371 176.299 176.600 0.118 0.000 1.005 11 K CA 0.640 57.002 56.287 0.125 0.000 0.864 11 K CB 0.452 33.009 32.500 0.096 0.000 1.013 11 K HN 0.194 8.582 8.250 0.231 0.000 0.519 12 N N -1.226 117.520 118.700 0.076 0.000 2.466 12 N HA -0.001 4.785 4.740 0.078 0.000 0.251 12 N C -1.056 174.486 175.510 0.054 0.000 1.164 12 N CA 0.481 53.569 53.050 0.064 0.000 0.888 12 N CB -0.138 38.376 38.487 0.043 0.000 1.177 12 N HN 0.260 8.677 8.380 0.061 0.000 0.498 13 D N -2.120 118.316 120.400 0.059 0.000 2.602 13 D HA -0.074 4.587 4.640 0.034 0.000 0.284 13 D C -0.405 175.916 176.300 0.034 0.000 1.065 13 D CA 0.099 54.124 54.000 0.041 0.000 0.923 13 D CB 1.010 41.832 40.800 0.036 0.000 1.373 13 D HN -0.275 8.039 8.370 0.077 0.103 0.492 14 V N 1.260 121.199 119.914 0.042 0.000 3.103 14 V HA -0.276 3.836 4.120 -0.014 0.000 0.292 14 V C -1.062 175.034 176.094 0.003 0.000 1.269 14 V CA 1.172 63.476 62.300 0.006 0.000 1.370 14 V CB 1.371 33.186 31.823 -0.012 0.000 0.945 14 V HN -0.390 7.840 8.190 0.067 0.000 0.521 15 S N 3.950 119.634 115.700 -0.027 0.000 2.672 15 S HA 0.156 4.625 4.470 -0.002 0.000 0.276 15 S C 0.687 175.273 174.600 -0.024 0.000 1.207 15 S CA -0.533 57.656 58.200 -0.019 0.000 1.002 15 S CB 1.942 65.126 63.200 -0.026 0.000 0.998 15 S HN -0.107 8.173 8.310 -0.050 0.000 0.542 16 E N 1.780 121.974 120.200 -0.009 0.000 2.047 16 E HA -0.313 4.045 4.350 0.012 0.000 0.191 16 E C 1.947 178.530 176.600 -0.029 0.000 0.987 16 E CA 3.708 60.105 56.400 -0.004 0.000 0.799 16 E CB -0.404 29.299 29.700 0.005 0.000 0.752 16 E HN 0.676 9.034 8.360 -0.004 0.000 0.449 17 D N -2.100 118.279 120.400 -0.035 0.000 2.117 17 D HA -0.262 4.353 4.640 -0.041 0.000 0.197 17 D C 2.492 178.747 176.300 -0.076 0.000 0.987 17 D CA 3.167 57.139 54.000 -0.047 0.000 0.829 17 D CB -0.222 40.555 40.800 -0.039 0.000 0.961 17 D HN 0.088 8.441 8.370 -0.027 0.000 0.460 18 K N -0.729 119.617 120.400 -0.090 0.000 2.026 18 K HA -0.284 3.961 4.320 -0.124 0.000 0.208 18 K C 2.271 178.741 176.600 -0.218 0.000 1.048 18 K CA 3.429 59.632 56.287 -0.140 0.000 0.929 18 K CB 0.013 32.431 32.500 -0.136 0.000 0.713 18 K HN -0.221 7.909 8.250 -0.072 0.077 0.439 19 I N 0.695 121.145 120.570 -0.201 0.000 2.091 19 I HA -0.627 3.235 4.170 -0.514 0.000 0.239 19 I C 1.535 177.553 176.117 -0.165 0.000 1.061 19 I CA 4.470 65.636 61.300 -0.223 0.000 1.317 19 I CB 0.045 38.042 38.000 -0.005 0.000 1.031 19 I HN 0.059 8.118 8.210 -0.130 0.074 0.401 20 R N -2.800 117.640 120.500 -0.099 0.000 2.127 20 R HA -0.404 3.881 4.340 -0.092 0.000 0.238 20 R C 2.627 178.849 176.300 -0.129 0.000 1.134 20 R CA 3.526 59.569 56.100 -0.096 0.000 0.975 20 R CB -0.590 29.672 30.300 -0.062 0.000 0.865 20 R HN -0.109 8.118 8.270 -0.072 0.000 0.447 21 E N 0.117 120.235 120.200 -0.136 0.000 2.001 21 E HA -0.235 4.053 4.350 -0.104 0.000 0.193 21 E C 2.151 178.652 176.600 -0.166 0.000 0.994 21 E CA 3.356 59.678 56.400 -0.130 0.000 0.815 21 E CB -0.259 29.373 29.700 -0.113 0.000 0.770 21 E HN 0.117 8.169 8.360 -0.136 0.226 0.453 22 T N 2.060 116.480 114.554 -0.222 0.000 2.714 22 T HA -0.363 4.021 4.350 -0.162 -0.130 0.268 22 T C 2.184 176.713 174.700 -0.284 0.000 1.036 22 T CA 4.181 66.132 62.100 -0.247 0.000 1.148 22 T CB -0.800 67.831 68.868 -0.396 0.000 0.856 22 T HN 0.407 8.398 8.240 -0.251 0.099 0.462 23 K N 0.724 120.920 120.400 -0.339 0.000 2.001 23 K HA -0.299 3.599 4.320 -0.704 0.000 0.208 23 K C 2.246 178.690 176.600 -0.261 0.000 1.048 23 K CA 3.541 59.565 56.287 -0.438 0.000 0.932 23 K CB -0.174 32.089 32.500 -0.396 0.000 0.715 23 K HN -0.511 7.548 8.250 -0.294 0.015 0.437 24 D N 0.007 120.301 120.400 -0.176 0.000 2.117 24 D HA -0.210 4.366 4.640 -0.107 0.000 0.197 24 D C 2.271 178.517 176.300 -0.089 0.000 0.987 24 D CA 3.360 57.292 54.000 -0.113 0.000 0.829 24 D CB -0.174 40.574 40.800 -0.087 0.000 0.961 24 D HN -0.295 7.914 8.370 -0.170 0.059 0.460 25 E N 0.002 120.147 120.200 -0.092 0.000 2.097 25 E HA -0.416 3.909 4.350 -0.042 0.000 0.196 25 E C 2.571 179.153 176.600 -0.030 0.000 1.000 25 E CA 3.278 59.647 56.400 -0.053 0.000 0.804 25 E CB -0.031 29.641 29.700 -0.046 0.000 0.740 25 E HN 0.669 8.826 8.360 -0.116 0.134 0.454 26 V N 0.198 120.082 119.914 -0.049 0.000 2.379 26 V HA -0.408 3.739 4.120 0.045 0.000 0.245 26 V C 1.779 177.864 176.094 -0.015 0.000 1.044 26 V CA 3.637 65.934 62.300 -0.005 0.000 1.036 26 V CB 0.227 32.043 31.823 -0.013 0.000 0.664 26 V HN -0.575 7.461 8.190 -0.107 0.090 0.453 27 I N 0.051 120.592 120.570 -0.048 0.000 2.099 27 I HA -0.420 3.918 4.170 -0.023 -0.182 0.239 27 I C 2.051 178.156 176.117 -0.020 0.000 1.066 27 I CA 3.348 64.626 61.300 -0.035 0.000 1.324 27 I CB -0.719 37.250 38.000 -0.052 0.000 1.037 27 I HN -0.398 7.674 8.210 -0.084 0.087 0.401 28 A N -3.113 119.693 122.820 -0.024 0.000 1.969 28 A HA -0.220 4.091 4.320 -0.014 0.000 0.218 28 A C 1.641 179.221 177.584 -0.007 0.000 1.169 28 A CA 2.200 54.228 52.037 -0.016 0.000 0.635 28 A CB -0.272 18.716 19.000 -0.019 0.000 0.810 28 A HN 0.105 8.235 8.150 -0.034 0.000 0.445 29 E N -1.583 118.616 120.200 -0.002 0.000 1.999 29 E HA -0.194 4.159 4.350 0.004 0.000 0.194 29 E C 1.020 177.625 176.600 0.008 0.000 0.995 29 E CA 2.013 58.418 56.400 0.008 0.000 0.825 29 E CB 0.633 30.348 29.700 0.024 0.000 0.777 29 E HN -0.266 7.888 8.360 -0.005 0.202 0.459 30 G N -5.084 103.724 108.800 0.014 0.000 3.962 30 G HA2 0.199 4.164 3.960 0.009 0.000 0.147 30 G HA3 0.199 4.165 3.960 0.010 0.000 0.147 30 G C -0.483 174.429 174.900 0.020 0.000 1.294 30 G CA 0.065 45.173 45.100 0.013 0.000 1.011 30 G HN 0.223 8.417 8.290 0.020 0.108 0.432 31 G N 2.963 111.781 108.800 0.030 0.000 2.818 31 G HA2 -0.244 3.836 3.960 0.040 0.000 0.235 31 G HA3 -0.244 3.737 3.960 0.067 0.019 0.235 31 G C -1.565 173.362 174.900 0.046 0.000 1.244 31 G CA 0.714 45.842 45.100 0.046 0.000 0.853 31 G HN -0.163 8.147 8.290 0.032 0.000 0.596 32 T N -0.492 114.103 114.554 0.069 0.000 2.838 32 T HA 0.287 4.646 4.350 0.015 0.000 0.292 32 T C -1.218 173.534 174.700 0.087 0.000 1.113 32 T CA -1.254 60.875 62.100 0.049 0.000 1.008 32 T CB 3.606 72.497 68.868 0.038 0.000 1.259 32 T HN 0.415 8.598 8.240 0.097 0.116 0.520 33 I N -1.662 118.935 120.570 0.045 0.000 2.499 33 I HA 0.144 4.407 4.170 0.155 0.000 0.288 33 I C -0.861 175.273 176.117 0.029 0.000 1.048 33 I CA -0.904 60.437 61.300 0.069 0.000 1.062 33 I CB 2.345 40.345 38.000 0.001 0.000 1.238 33 I HN 0.237 8.454 8.210 0.011 0.000 0.426 34 T N 6.668 121.240 114.554 0.029 0.000 2.999 34 T HA 0.089 4.440 4.350 0.001 0.000 0.247 34 T C -0.153 174.530 174.700 -0.028 0.000 1.012 34 T CA 0.049 62.151 62.100 0.002 0.000 1.048 34 T CB 1.191 70.066 68.868 0.012 0.000 1.020 34 T HN 0.434 8.702 8.240 0.046 0.000 0.478 35 N N 2.298 120.958 118.700 -0.066 0.000 2.549 35 N HA 0.282 4.963 4.740 -0.098 0.000 0.290 35 N C -2.203 173.124 175.510 -0.304 0.000 1.122 35 N CA -0.453 52.508 53.050 -0.148 0.000 0.885 35 N CB 1.850 40.245 38.487 -0.153 0.000 1.455 35 N HN -0.235 8.115 8.380 -0.051 0.000 0.521 36 E N 3.329 123.394 120.200 -0.225 0.000 2.254 36 E HA 0.070 4.266 4.350 -0.256 0.000 0.261 36 E C -1.941 174.484 176.600 -0.291 0.000 1.051 36 E CA -0.789 55.477 56.400 -0.223 0.000 0.902 36 E CB 1.046 30.729 29.700 -0.028 0.000 1.168 36 E HN 0.262 8.546 8.360 -0.127 0.000 0.423 37 Y N 0.034 120.375 120.300 0.069 0.000 2.805 37 Y HA 0.145 4.708 4.550 0.021 0.000 0.339 37 Y C -1.118 174.803 175.900 0.035 0.000 1.012 37 Y CA -2.118 55.998 58.100 0.027 0.000 1.262 37 Y CB -0.462 37.989 38.460 -0.016 0.000 1.100 37 Y HN 0.678 8.901 8.280 0.065 0.096 0.559 38 N N 1.862 120.663 118.700 0.169 0.000 3.034 38 N HA 0.100 4.915 4.740 0.126 0.000 0.265 38 N C -1.078 174.489 175.510 0.095 0.000 1.166 38 N CA -0.541 52.579 53.050 0.116 0.000 1.081 38 N CB -0.687 37.847 38.487 0.078 0.000 1.378 38 N HN 0.396 8.864 8.380 0.147 0.000 0.520 39 M N 1.682 121.337 119.600 0.092 0.000 2.821 39 M HA 0.489 4.999 4.480 0.051 0.000 0.304 39 M C -2.044 174.283 176.300 0.044 0.000 1.233 39 M CA -2.800 52.533 55.300 0.056 0.000 0.851 39 M CB 2.151 34.770 32.600 0.033 0.000 1.723 39 M HN -0.428 7.895 8.290 0.108 0.032 0.493 40 P HA 0.025 4.464 4.420 0.031 0.000 0.212 40 P C 0.348 177.660 177.300 0.020 0.000 1.179 40 P CA 1.578 64.693 63.100 0.025 0.000 0.898 40 P CB 0.406 32.117 31.700 0.017 0.000 0.775 41 G N -3.791 105.013 108.800 0.007 0.000 2.920 41 G HA2 -0.067 3.897 3.960 0.006 0.000 0.208 41 G HA3 -0.067 3.888 3.960 -0.009 0.000 0.208 41 G C -0.456 174.438 174.900 -0.010 0.000 1.159 41 G CA -0.214 44.885 45.100 -0.001 0.000 0.784 41 G HN -0.040 8.251 8.290 0.002 0.000 0.535 42 M N -0.302 119.294 119.600 -0.006 0.000 2.327 42 M HA 0.195 4.654 4.480 -0.036 0.000 0.298 42 M C -2.013 174.303 176.300 0.027 0.000 1.065 42 M CA -1.042 54.244 55.300 -0.023 0.000 0.916 42 M CB 2.307 34.861 32.600 -0.076 0.000 1.630 42 M HN -0.523 7.674 8.290 0.007 0.097 0.442 43 K N 4.311 124.725 120.400 0.023 0.000 2.756 43 K HA 0.511 5.052 4.320 0.123 -0.148 0.218 43 K C -1.455 175.099 176.600 -0.077 0.000 1.057 43 K CA -0.928 55.409 56.287 0.083 0.000 1.056 43 K CB 1.778 34.379 32.500 0.168 0.000 1.235 43 K HN 0.429 8.667 8.250 -0.020 0.000 0.547 44 G N 1.679 110.461 108.800 -0.029 0.000 2.706 44 G HA2 0.851 4.298 3.960 -0.855 0.000 0.307 44 G HA3 0.851 4.752 3.960 -0.206 -0.064 0.307 44 G C -3.163 171.833 174.900 0.161 0.000 1.307 44 G CA -0.506 44.463 45.100 -0.218 0.000 0.790 44 G HN -0.252 8.128 8.290 0.150 0.000 0.503 45 F N -5.661 114.212 119.950 -0.128 0.000 2.693 45 F HA 0.467 4.771 4.527 -0.492 -0.072 0.309 45 F C -3.504 172.167 175.800 -0.216 0.000 1.129 45 F CA -1.435 56.418 58.000 -0.245 0.000 0.948 45 F CB 2.976 41.899 39.000 -0.129 0.000 1.315 45 F HN 0.173 8.234 8.300 -0.400 0.000 0.447 46 A N -1.582 121.070 122.820 -0.279 0.000 2.393 46 A HA 1.016 5.353 4.320 -0.275 -0.183 0.306 46 A C -1.973 175.622 177.584 0.018 0.000 1.050 46 A CA -1.949 49.971 52.037 -0.196 0.000 0.724 46 A CB 3.450 22.338 19.000 -0.186 0.000 1.248 46 A HN 0.720 8.603 8.150 -0.260 0.111 0.424 47 G N 0.457 109.308 108.800 0.085 0.000 2.510 47 G HA2 0.307 4.322 3.960 0.092 0.000 0.277 47 G HA3 0.307 4.604 3.960 0.193 -0.221 0.277 47 G C -2.826 172.184 174.900 0.182 0.000 1.223 47 G CA 0.646 45.831 45.100 0.143 0.000 0.887 47 G HN 0.049 8.372 8.290 0.055 0.000 0.485 48 E N 0.867 121.170 120.200 0.171 0.000 2.134 48 E HA 0.565 5.231 4.350 0.267 -0.156 0.278 48 E C -1.231 175.451 176.600 0.136 0.000 0.959 48 E CA -0.874 55.638 56.400 0.187 0.000 0.783 48 E CB 1.348 31.123 29.700 0.125 0.000 1.095 48 E HN -0.337 8.107 8.360 0.141 0.000 0.399 49 L N 4.712 125.983 121.223 0.080 0.000 2.242 49 L HA 0.299 4.567 4.340 -0.119 0.000 0.261 49 L C -1.626 174.972 176.870 -0.453 0.000 1.052 49 L CA -1.567 53.062 54.840 -0.352 0.000 0.972 49 L CB 3.289 44.882 42.059 -0.778 0.000 1.562 49 L HN 0.079 8.539 8.230 0.383 0.000 0.509 50 T N -4.560 109.645 114.554 -0.582 0.000 2.671 50 T HA 0.413 4.699 4.350 -0.106 0.000 0.300 50 T C -1.687 172.864 174.700 -0.248 0.000 1.238 50 T CA -2.113 59.829 62.100 -0.264 0.000 1.020 50 T CB 0.373 69.188 68.868 -0.088 0.000 1.503 50 T HN -0.232 7.659 8.240 -0.581 0.000 0.497 51 P HA 0.033 4.430 4.420 -0.039 0.000 0.222 51 P C 1.389 178.625 177.300 -0.107 0.000 1.153 51 P CA 2.087 65.157 63.100 -0.049 0.000 0.798 51 P CB 0.432 32.136 31.700 0.007 0.000 0.796 52 Q N -1.104 118.637 119.800 -0.098 0.000 1.969 52 Q HA -0.174 4.113 4.340 -0.088 0.000 0.198 52 Q C 2.452 178.359 176.000 -0.155 0.000 0.978 52 Q CA 3.373 59.118 55.803 -0.098 0.000 0.830 52 Q CB -0.448 28.256 28.738 -0.056 0.000 0.896 52 Q HN 0.319 8.525 8.270 -0.077 0.017 0.431 53 S N -0.817 114.800 115.700 -0.138 0.000 2.387 53 S HA -0.305 4.142 4.470 -0.037 0.000 0.230 53 S C 2.126 176.360 174.600 -0.610 0.000 1.035 53 S CA 3.754 61.887 58.200 -0.112 0.000 1.014 53 S CB -0.581 62.685 63.200 0.110 0.000 0.836 53 S HN -0.041 8.206 8.310 -0.105 0.000 0.466 54 L N 0.457 121.285 121.223 -0.659 0.000 1.933 54 L HA -0.433 2.820 4.340 -1.812 0.000 0.220 54 L C 1.625 178.010 176.870 -0.809 0.000 1.078 54 L CA 3.249 57.517 54.840 -0.954 0.000 0.773 54 L CB -0.128 41.718 42.059 -0.354 0.000 0.890 54 L HN -0.590 7.401 8.230 -0.393 0.003 0.434 55 T N -2.267 112.053 114.554 -0.390 0.000 2.755 55 T HA -0.502 3.734 4.350 -0.190 0.000 0.266 55 T C 2.156 176.707 174.700 -0.248 0.000 1.041 55 T CA 4.174 66.129 62.100 -0.241 0.000 1.147 55 T CB -0.355 68.428 68.868 -0.143 0.000 0.847 55 T HN -0.480 7.587 8.240 -0.288 0.000 0.478 56 K N 1.429 121.629 120.400 -0.333 0.000 1.965 56 K HA -0.242 4.028 4.320 -0.083 0.000 0.218 56 K C 1.905 178.451 176.600 -0.091 0.000 1.048 56 K CA 3.001 59.188 56.287 -0.168 0.000 0.960 56 K CB -0.085 32.380 32.500 -0.058 0.000 0.732 56 K HN -0.601 7.241 8.250 -0.425 0.153 0.444 57 F N -6.665 113.309 119.950 0.041 0.000 2.664 57 F HA 0.294 4.851 4.527 0.050 0.000 0.301 57 F C 0.286 176.129 175.800 0.072 0.000 1.126 57 F CA -0.941 57.099 58.000 0.066 0.000 1.373 57 F CB -1.372 37.697 39.000 0.115 0.000 1.042 57 F HN -0.768 6.935 8.300 -0.996 0.000 0.535 58 Q N -0.277 119.422 119.800 -0.169 0.000 2.200 58 Q HA -0.033 4.331 4.340 0.040 0.000 0.197 58 Q C 1.655 177.656 176.000 0.000 0.000 0.953 58 Q CA 1.510 57.267 55.803 -0.076 0.000 0.851 58 Q CB 0.811 29.441 28.738 -0.179 0.000 0.938 58 Q HN -0.109 7.828 8.270 -0.315 0.144 0.488 59 G N -1.412 107.376 108.800 -0.021 0.000 2.408 59 G HA2 -0.095 3.868 3.960 0.006 0.000 0.215 59 G HA3 -0.095 3.859 3.960 -0.009 0.000 0.215 59 G C 0.396 175.314 174.900 0.030 0.000 1.156 59 G CA 0.614 45.716 45.100 0.003 0.000 0.793 59 G HN -0.500 7.755 8.290 -0.059 0.000 0.535 60 L N -0.963 120.288 121.223 0.047 0.000 2.418 60 L HA 0.049 4.416 4.340 0.046 0.000 0.218 60 L C -0.780 176.145 176.870 0.091 0.000 1.125 60 L CA 0.050 54.928 54.840 0.063 0.000 0.835 60 L CB 0.406 42.505 42.059 0.067 0.000 0.953 60 L HN -0.908 7.347 8.230 0.043 0.000 0.454 61 Q N -1.073 118.802 119.800 0.124 0.000 2.375 61 Q HA -0.500 3.957 4.340 0.195 0.000 0.344 61 Q C 0.592 176.656 176.000 0.107 0.000 1.169 61 Q CA 1.728 57.623 55.803 0.153 0.000 1.035 61 Q CB -0.069 28.770 28.738 0.169 0.000 1.222 61 Q HN -0.524 7.606 8.270 0.120 0.212 0.412 62 G N 4.545 113.413 108.800 0.112 0.000 2.259 62 G HA2 -0.430 3.644 3.960 0.082 0.000 0.217 62 G HA3 -0.430 3.571 3.960 0.068 0.000 0.217 62 G C -0.913 174.031 174.900 0.075 0.000 1.001 62 G CA 0.169 45.319 45.100 0.083 0.000 0.627 62 G HN 0.405 8.757 8.290 0.140 0.022 0.501 63 D N -0.550 119.896 120.400 0.077 0.000 2.422 63 D HA 0.213 4.884 4.640 0.051 0.000 0.218 63 D C -0.230 176.107 176.300 0.061 0.000 1.047 63 D CA 1.153 55.188 54.000 0.058 0.000 0.885 63 D CB 1.299 42.125 40.800 0.043 0.000 1.035 63 D HN -0.573 7.777 8.370 0.088 0.073 0.502 64 L N -7.399 113.875 121.223 0.085 0.000 3.386 64 L HA 0.323 4.693 4.340 0.049 0.000 0.307 64 L C -1.460 175.537 176.870 0.211 0.000 1.235 64 L CA -0.285 54.595 54.840 0.067 0.000 1.056 64 L CB 1.433 43.477 42.059 -0.025 0.000 1.453 64 L HN -0.640 7.656 8.230 0.109 0.000 0.615 65 I N -0.353 120.362 120.570 0.241 0.000 2.500 65 I HA 0.236 4.920 4.170 0.494 -0.219 0.286 65 I C -1.126 175.105 176.117 0.190 0.000 1.063 65 I CA -0.790 60.697 61.300 0.312 0.000 1.062 65 I CB 2.769 40.958 38.000 0.314 0.000 1.223 65 I HN -0.871 7.510 8.210 0.174 -0.066 0.435 66 D N 8.827 129.322 120.400 0.157 0.000 2.149 66 D HA -0.050 4.643 4.640 0.089 0.000 0.206 66 D C -0.476 175.857 176.300 0.055 0.000 0.967 66 D CA 1.958 56.009 54.000 0.086 0.000 0.848 66 D CB 1.136 41.969 40.800 0.056 0.000 0.998 66 D HN 0.111 8.542 8.370 0.177 0.045 0.474 67 S N -2.608 113.112 115.700 0.033 0.000 2.564 67 S HA 0.256 4.749 4.470 0.039 0.000 0.274 67 S C -2.395 172.220 174.600 0.025 0.000 1.124 67 S CA -0.751 57.461 58.200 0.020 0.000 0.869 67 S CB 3.365 66.556 63.200 -0.016 0.000 1.105 67 S HN -0.741 7.578 8.310 0.014 0.000 0.472 68 I N 1.988 122.587 120.570 0.049 0.000 2.468 68 I HA 0.121 4.327 4.170 0.059 0.000 0.285 68 I C -1.650 174.502 176.117 0.059 0.000 1.039 68 I CA 0.116 61.468 61.300 0.085 0.000 1.074 68 I CB 2.999 41.105 38.000 0.176 0.000 1.228 68 I HN 0.380 8.617 8.210 0.045 0.000 0.436 69 E N 9.719 129.939 120.200 0.032 0.000 2.731 69 E HA 0.262 4.610 4.350 -0.002 0.000 0.220 69 E C -1.223 175.368 176.600 -0.014 0.000 1.087 69 E CA -1.850 54.547 56.400 -0.004 0.000 1.020 69 E CB 0.689 30.365 29.700 -0.039 0.000 1.339 69 E HN 0.726 8.981 8.360 0.013 0.113 0.444 70 E N 3.540 123.757 120.200 0.028 0.000 2.376 70 E HA -0.163 4.163 4.350 -0.039 0.000 0.266 70 E C -0.823 175.530 176.600 -0.412 0.000 1.009 70 E CA 1.496 57.832 56.400 -0.106 0.000 0.902 70 E CB 0.400 30.202 29.700 0.170 0.000 0.972 70 E HN 0.050 8.454 8.360 0.072 0.000 0.439 71 D N 3.672 123.543 120.400 -0.881 0.000 2.692 71 D HA 0.118 4.542 4.640 -0.360 0.000 0.290 71 D C -0.516 175.382 176.300 -0.670 0.000 1.455 71 D CA -0.869 52.792 54.000 -0.566 0.000 0.796 71 D CB 0.776 41.369 40.800 -0.346 0.000 1.131 71 D HN -0.015 7.354 8.370 -1.668 0.000 0.467 72 G N -0.860 107.312 108.800 -1.047 0.000 2.432 72 G HA2 0.134 3.996 3.960 -0.247 0.000 0.257 72 G HA3 0.134 4.056 3.960 -0.031 0.019 0.257 72 G C -1.205 173.635 174.900 -0.101 0.000 1.238 72 G CA -0.231 44.623 45.100 -0.410 0.000 0.838 72 G HN -0.423 7.014 8.290 -1.421 0.000 0.547 73 I N 2.420 122.985 120.570 -0.009 0.000 3.006 73 I HA 0.070 4.243 4.170 0.006 0.000 0.306 73 I C -0.491 175.646 176.117 0.034 0.000 1.250 73 I CA -0.621 60.680 61.300 0.003 0.000 0.996 73 I CB 4.682 42.666 38.000 -0.026 0.000 1.261 73 I HN 0.087 8.224 8.210 0.030 0.091 0.442 74 V N 5.600 125.531 119.914 0.028 0.000 2.233 74 V HA 0.334 4.477 4.120 0.038 0.000 0.261 74 V C -0.776 175.330 176.094 0.019 0.000 1.076 74 V CA -0.790 61.529 62.300 0.030 0.000 1.001 74 V CB -0.899 30.943 31.823 0.033 0.000 1.206 74 V HN 0.422 8.623 8.190 0.019 0.000 0.468 75 T N 3.729 118.292 114.554 0.016 0.000 3.168 75 T HA 0.069 4.426 4.350 0.012 0.000 0.373 75 T C -1.127 173.579 174.700 0.009 0.000 1.681 75 T CA -0.067 62.039 62.100 0.010 0.000 1.135 75 T CB 0.768 69.640 68.868 0.006 0.000 1.477 75 T HN -0.305 7.946 8.240 0.019 0.000 0.480 76 T N 5.278 119.837 114.554 0.009 0.000 2.946 76 T HA 0.005 4.361 4.350 0.010 0.000 0.312 76 T C -0.808 173.894 174.700 0.004 0.000 1.066 76 T CA 0.972 63.077 62.100 0.008 0.000 1.138 76 T CB 0.518 69.390 68.868 0.007 0.000 1.014 76 T HN 0.251 8.496 8.240 0.009 0.000 0.544 77 Q N 0.000 119.802 119.800 0.003 0.000 0.000 77 Q HA 0.000 4.338 4.340 -0.003 0.000 0.000 77 Q CA 0.000 55.803 55.803 -0.001 0.000 0.000 77 Q CB 0.000 28.736 28.738 -0.003 0.000 0.000 77 Q HN 0.000 8.273 8.270 0.006 0.000 0.000