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 1gpx_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKVVYVSHDG TRRELDVADG VSLMQAAVSN GIYDIVGDCG GSASCATCHV DATA SEQUENCE YVNEAFTDKV PAANEREIGM LECVTAELKP NSRLSCQIIM TPELDGIVVD DATA SEQUENCE VPDRQW 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 S HA 0.000 4.494 4.470 0.041 0.000 0.327 1 S C 0.000 174.603 174.600 0.005 0.000 1.055 1 S CA 0.000 58.222 58.200 0.036 0.000 1.107 1 S CB 0.000 63.236 63.200 0.060 0.000 0.593 2 K N 2.619 123.012 120.400 -0.012 0.000 2.262 2 K HA 0.179 4.595 4.320 -0.061 -0.133 0.282 2 K C -1.129 175.368 176.600 -0.172 0.000 1.066 2 K CA -0.230 56.015 56.287 -0.071 0.000 0.901 2 K CB 0.897 33.365 32.500 -0.054 0.000 1.089 2 K HN -0.319 8.136 8.250 0.017 -0.195 0.476 3 V N 7.491 127.268 119.914 -0.229 0.000 2.680 3 V HA 0.447 4.449 4.120 -0.443 -0.148 0.309 3 V C -1.960 173.746 176.094 -0.645 0.000 1.052 3 V CA -1.332 60.712 62.300 -0.427 0.000 0.908 3 V CB 4.103 35.729 31.823 -0.329 0.000 1.001 3 V HN 0.426 8.512 8.190 -0.173 0.000 0.431 4 V N 5.559 125.049 119.914 -0.707 0.000 2.588 4 V HA 0.691 4.656 4.120 -0.586 -0.197 0.304 4 V C -1.549 174.191 176.094 -0.590 0.000 1.042 4 V CA -2.652 59.288 62.300 -0.600 0.000 0.877 4 V CB 3.327 34.963 31.823 -0.313 0.000 0.996 4 V HN 1.177 8.887 8.190 -0.623 0.107 0.425 5 Y N 6.314 126.597 120.300 -0.027 0.000 2.360 5 Y HA 0.168 4.726 4.550 0.013 0.000 0.337 5 Y C -1.429 174.453 175.900 -0.030 0.000 1.039 5 Y CA -1.169 56.922 58.100 -0.016 0.000 1.109 5 Y CB 2.240 40.678 38.460 -0.037 0.000 1.201 5 Y HN 1.359 9.335 8.280 -0.278 0.137 0.458 6 V N 2.912 122.913 119.914 0.146 0.000 2.487 6 V HA 0.758 5.147 4.120 0.056 -0.235 0.298 6 V C -0.069 176.062 176.094 0.062 0.000 1.028 6 V CA -2.581 59.764 62.300 0.076 0.000 0.860 6 V CB 2.222 34.083 31.823 0.063 0.000 0.991 6 V HN 0.387 8.598 8.190 0.186 0.092 0.427 7 S N 6.114 121.833 115.700 0.032 0.000 2.592 7 S HA 0.237 4.709 4.470 0.004 0.000 0.271 7 S C 0.761 175.417 174.600 0.094 0.000 1.326 7 S CA -0.691 57.526 58.200 0.028 0.000 1.024 7 S CB 1.604 64.801 63.200 -0.006 0.000 0.921 7 S HN 1.007 9.197 8.310 0.024 0.135 0.527 8 H N 3.205 122.252 119.070 -0.038 0.000 2.561 8 H HA -0.120 4.550 4.556 -0.018 -0.125 0.278 8 H C -0.476 174.841 175.328 -0.018 0.000 1.014 8 H CA 1.480 57.509 56.048 -0.032 0.000 1.211 8 H CB -0.122 29.601 29.762 -0.065 0.000 1.365 8 H HN 0.474 8.851 8.280 0.163 0.000 0.594 9 D N -3.816 116.708 120.400 0.207 0.000 2.354 9 D HA -0.031 4.669 4.640 0.099 0.000 0.209 9 D C 0.472 176.785 176.300 0.021 0.000 1.015 9 D CA -0.440 53.627 54.000 0.111 0.000 0.867 9 D CB -0.044 40.817 40.800 0.101 0.000 0.933 9 D HN -0.536 7.849 8.370 0.169 0.087 0.520 10 G N -0.625 108.188 108.800 0.021 0.000 2.155 10 G HA2 -0.319 3.648 3.960 0.011 0.000 0.135 10 G HA3 -0.319 3.642 3.960 0.001 0.000 0.135 10 G C -0.986 173.920 174.900 0.010 0.000 1.023 10 G CA -0.303 44.802 45.100 0.009 0.000 0.688 10 G HN -0.295 7.846 8.290 0.041 0.174 0.499 11 T N 1.171 115.733 114.554 0.013 0.000 2.859 11 T HA 0.251 4.603 4.350 0.003 0.000 0.281 11 T C -1.560 173.147 174.700 0.012 0.000 1.005 11 T CA -1.647 60.456 62.100 0.005 0.000 1.025 11 T CB 1.885 70.750 68.868 -0.005 0.000 0.977 11 T HN 0.139 8.391 8.240 0.020 0.000 0.458 12 R N 4.777 125.284 120.500 0.011 0.000 2.740 12 R HA 0.985 5.578 4.340 0.033 -0.233 0.282 12 R C -1.050 175.265 176.300 0.025 0.000 0.969 12 R CA -1.903 54.209 56.100 0.019 0.000 0.918 12 R CB 3.856 34.158 30.300 0.003 0.000 1.175 12 R HN 0.365 8.638 8.270 0.006 0.000 0.464 13 R N 2.255 122.787 120.500 0.053 0.000 2.698 13 R HA 0.292 4.658 4.340 0.043 0.000 0.275 13 R C -2.712 173.597 176.300 0.015 0.000 1.001 13 R CA -1.098 55.050 56.100 0.078 0.000 0.896 13 R CB 4.122 34.527 30.300 0.174 0.000 1.218 13 R HN 1.050 9.238 8.270 0.064 0.121 0.462 14 E N 3.466 123.661 120.200 -0.009 0.000 2.244 14 E HA 0.820 5.201 4.350 -0.261 -0.188 0.260 14 E C -1.261 175.316 176.600 -0.039 0.000 0.884 14 E CA -0.682 55.652 56.400 -0.109 0.000 0.777 14 E CB 1.411 31.056 29.700 -0.092 0.000 1.197 14 E HN 0.199 8.572 8.360 0.021 0.000 0.416 15 L N 3.249 124.440 121.223 -0.054 0.000 2.293 15 L HA 0.297 4.674 4.340 0.063 0.000 0.264 15 L C -1.446 175.428 176.870 0.007 0.000 1.029 15 L CA -1.225 53.648 54.840 0.056 0.000 0.897 15 L CB 3.048 45.257 42.059 0.250 0.000 1.497 15 L HN 0.543 8.637 8.230 -0.226 0.000 0.495 16 D N 0.528 120.953 120.400 0.043 0.000 2.464 16 D HA 0.360 5.145 4.640 0.004 -0.144 0.243 16 D C -0.829 175.501 176.300 0.050 0.000 1.104 16 D CA -0.903 53.113 54.000 0.027 0.000 0.883 16 D CB 0.066 40.881 40.800 0.026 0.000 1.050 16 D HN 0.131 8.544 8.370 0.071 0.000 0.524 17 V N 5.701 125.643 119.914 0.047 0.000 2.304 17 V HA 0.022 4.191 4.120 0.082 0.000 0.262 17 V C -1.293 174.832 176.094 0.051 0.000 1.061 17 V CA -1.741 60.601 62.300 0.069 0.000 0.872 17 V CB -1.110 30.767 31.823 0.090 0.000 1.077 17 V HN 0.500 8.629 8.190 0.018 0.072 0.480 18 A N 7.620 130.467 122.820 0.046 0.000 2.336 18 A HA 0.011 4.441 4.320 0.037 -0.088 0.278 18 A C -1.181 176.427 177.584 0.039 0.000 1.371 18 A CA -0.907 51.153 52.037 0.038 0.000 0.842 18 A CB 1.511 20.530 19.000 0.031 0.000 1.363 18 A HN -0.135 8.043 8.150 0.047 0.000 0.517 19 D N -1.605 118.814 120.400 0.032 0.000 2.371 19 D HA -0.020 4.926 4.640 0.034 -0.287 0.256 19 D C 1.226 177.542 176.300 0.026 0.000 1.193 19 D CA 0.767 54.785 54.000 0.030 0.000 0.881 19 D CB -0.757 40.058 40.800 0.024 0.000 1.143 19 D HN -0.228 8.160 8.370 0.029 0.000 0.473 20 G N 4.428 113.244 108.800 0.027 0.000 2.211 20 G HA2 -0.375 3.596 3.960 0.018 0.000 0.201 20 G HA3 -0.375 3.597 3.960 0.018 0.000 0.201 20 G C -1.343 173.571 174.900 0.023 0.000 0.997 20 G CA -0.171 44.941 45.100 0.021 0.000 0.652 20 G HN 0.092 8.400 8.290 0.030 0.000 0.500 21 V N 1.696 121.629 119.914 0.032 0.000 3.096 21 V HA 0.295 4.430 4.120 0.024 0.000 0.319 21 V C -1.313 174.806 176.094 0.041 0.000 1.082 21 V CA -2.029 60.293 62.300 0.036 0.000 1.022 21 V CB 2.441 34.295 31.823 0.052 0.000 1.103 21 V HN -0.711 7.443 8.190 0.037 0.058 0.455 22 S N 0.565 116.286 115.700 0.035 0.000 2.566 22 S HA 0.558 5.206 4.470 0.048 -0.150 0.298 22 S C 0.916 175.561 174.600 0.076 0.000 1.083 22 S CA -1.674 56.547 58.200 0.034 0.000 0.978 22 S CB 2.960 66.149 63.200 -0.019 0.000 1.073 22 S HN -0.233 8.093 8.310 0.026 0.000 0.491 23 L N 1.010 122.311 121.223 0.130 0.000 2.137 23 L HA -0.328 4.317 4.340 0.508 0.000 0.213 23 L C 2.080 179.007 176.870 0.096 0.000 1.085 23 L CA 3.443 58.480 54.840 0.328 0.000 0.760 23 L CB -0.434 41.836 42.059 0.351 0.000 0.893 23 L HN 0.590 8.884 8.230 0.107 0.000 0.434 24 M N -1.236 118.262 119.600 -0.170 0.000 2.115 24 M HA -0.426 3.535 4.480 -0.866 0.000 0.261 24 M C 1.100 177.265 176.300 -0.224 0.000 1.079 24 M CA 3.890 58.852 55.300 -0.562 0.000 1.143 24 M CB -0.431 31.709 32.600 -0.767 0.000 1.332 24 M HN -0.324 7.861 8.290 -0.131 0.026 0.421 25 Q N -0.039 119.684 119.800 -0.128 0.000 1.991 25 Q HA -0.549 3.759 4.340 -0.053 0.000 0.213 25 Q C 1.739 177.748 176.000 0.016 0.000 1.022 25 Q CA 3.748 59.526 55.803 -0.042 0.000 0.877 25 Q CB -0.527 28.202 28.738 -0.015 0.000 0.970 25 Q HN 0.164 8.353 8.270 -0.136 0.000 0.414 26 A N -1.238 121.624 122.820 0.069 0.000 1.863 26 A HA -0.418 3.959 4.320 0.095 0.000 0.218 26 A C 1.856 179.498 177.584 0.095 0.000 1.233 26 A CA 3.143 55.253 52.037 0.123 0.000 0.655 26 A CB -1.002 18.143 19.000 0.242 0.000 0.839 26 A HN -0.661 7.539 8.150 0.083 0.000 0.454 27 A N -1.623 121.204 122.820 0.012 0.000 1.903 27 A HA -0.369 3.914 4.320 -0.062 0.000 0.219 27 A C 2.276 179.878 177.584 0.030 0.000 1.191 27 A CA 2.870 54.809 52.037 -0.164 0.000 0.638 27 A CB -0.823 17.692 19.000 -0.807 0.000 0.823 27 A HN -0.529 7.625 8.150 0.007 0.000 0.451 28 V N -0.713 119.286 119.914 0.141 0.000 2.220 28 V HA -0.590 3.658 4.120 0.213 0.000 0.250 28 V C 2.475 178.600 176.094 0.052 0.000 1.056 28 V CA 3.661 66.035 62.300 0.122 0.000 1.016 28 V CB -0.367 31.469 31.823 0.022 0.000 0.639 28 V HN 0.903 8.941 8.190 0.098 0.211 0.446 29 S N 1.639 117.360 115.700 0.036 0.000 2.372 29 S HA -0.414 4.069 4.470 0.021 0.000 0.227 29 S C 1.882 176.496 174.600 0.025 0.000 1.044 29 S CA 3.373 61.590 58.200 0.027 0.000 1.050 29 S CB -0.416 62.803 63.200 0.032 0.000 0.901 29 S HN 0.328 8.658 8.310 0.034 0.000 0.447 30 N N -0.868 117.850 118.700 0.030 0.000 2.609 30 N HA -0.104 4.649 4.740 0.023 0.000 0.190 30 N C 0.453 175.961 175.510 -0.004 0.000 1.157 30 N CA 1.352 54.414 53.050 0.020 0.000 0.918 30 N CB 0.229 38.740 38.487 0.040 0.000 0.978 30 N HN -0.412 7.926 8.380 0.040 0.067 0.448 31 G N -1.434 107.364 108.800 -0.003 0.000 2.205 31 G HA2 -0.452 3.530 3.960 -0.000 0.000 0.261 31 G HA3 -0.452 3.495 3.960 -0.022 0.000 0.261 31 G C 0.650 175.506 174.900 -0.072 0.000 0.980 31 G CA 1.171 46.259 45.100 -0.019 0.000 0.632 31 G HN 0.456 8.487 8.290 0.014 0.268 0.533 32 I N -0.306 120.188 120.570 -0.127 0.000 2.290 32 I HA -0.470 3.536 4.170 -0.275 0.000 0.253 32 I C 0.112 175.900 176.117 -0.549 0.000 1.112 32 I CA 3.192 64.286 61.300 -0.343 0.000 1.377 32 I CB -0.129 37.600 38.000 -0.451 0.000 1.060 32 I HN -0.255 7.800 8.210 -0.079 0.107 0.428 33 Y N -1.892 118.332 120.300 -0.125 0.000 2.723 33 Y HA 0.097 4.589 4.550 -0.098 0.000 0.374 33 Y C -0.149 175.709 175.900 -0.070 0.000 1.062 33 Y CA -1.631 56.407 58.100 -0.103 0.000 1.321 33 Y CB -0.745 37.644 38.460 -0.119 0.000 1.405 33 Y HN -0.667 7.604 8.280 0.024 0.024 0.583 34 D N 1.001 121.406 120.400 0.009 0.000 2.977 34 D HA -0.046 4.607 4.640 0.022 0.000 0.241 34 D C -0.706 175.602 176.300 0.013 0.000 1.206 34 D CA 0.052 54.057 54.000 0.009 0.000 0.902 34 D CB -1.935 38.853 40.800 -0.020 0.000 1.131 34 D HN -0.061 8.270 8.370 -0.064 0.000 0.447 35 I N -5.213 115.386 120.570 0.047 0.000 3.639 35 I HA 0.179 4.356 4.170 0.012 0.000 0.181 35 I C -0.129 175.998 176.117 0.017 0.000 1.523 35 I CA -0.109 61.211 61.300 0.033 0.000 0.713 35 I CB 0.809 38.853 38.000 0.073 0.000 1.888 35 I HN -0.199 7.953 8.210 0.092 0.114 0.943 36 V N -2.291 117.630 119.914 0.012 0.000 3.871 36 V HA 0.276 4.397 4.120 0.001 0.000 0.274 36 V C 0.170 176.264 176.094 0.001 0.000 1.104 36 V CA -1.390 60.912 62.300 0.003 0.000 0.852 36 V CB 0.572 32.395 31.823 0.000 0.000 1.222 36 V HN -0.003 8.197 8.190 0.017 0.000 0.420 37 G N -0.290 108.508 108.800 -0.003 0.000 4.106 37 G HA2 0.151 4.106 3.960 -0.008 0.000 0.344 37 G HA3 0.151 4.107 3.960 -0.006 0.000 0.344 37 G C -1.380 173.515 174.900 -0.010 0.000 1.477 37 G CA 0.200 45.296 45.100 -0.007 0.000 1.068 37 G HN 0.212 8.500 8.290 -0.003 0.000 0.488 38 D N 3.917 124.309 120.400 -0.013 0.000 3.239 38 D HA 0.155 4.788 4.640 -0.012 0.000 0.265 38 D C 0.982 177.268 176.300 -0.023 0.000 1.442 38 D CA 0.644 54.636 54.000 -0.015 0.000 1.178 38 D CB 1.189 41.982 40.800 -0.012 0.000 1.198 38 D HN -0.084 8.276 8.370 -0.015 0.000 0.366 39 C N -2.620 116.660 119.300 -0.033 0.000 2.435 39 C HA -0.074 4.417 4.460 -0.039 -0.054 0.279 39 C C 1.326 176.289 174.990 -0.046 0.000 1.321 39 C CA 0.694 59.685 59.018 -0.046 0.000 1.752 39 C CB -1.043 26.655 27.740 -0.070 0.000 1.959 39 C HN 0.124 8.334 8.230 -0.034 0.000 0.500 40 G N 0.894 109.668 108.800 -0.044 0.000 2.402 40 G HA2 -0.435 3.505 3.960 -0.034 0.000 0.300 40 G HA3 -0.435 3.509 3.960 -0.028 0.000 0.300 40 G C 0.138 175.011 174.900 -0.046 0.000 0.987 40 G CA 0.479 45.557 45.100 -0.037 0.000 0.881 40 G HN -0.072 8.177 8.290 -0.042 0.016 0.512 41 G N -2.571 106.187 108.800 -0.070 0.000 2.171 41 G HA2 -0.384 3.514 3.960 -0.103 0.000 0.238 41 G HA3 -0.384 3.541 3.960 -0.058 0.000 0.238 41 G C -0.955 173.913 174.900 -0.054 0.000 1.039 41 G CA -0.039 45.017 45.100 -0.073 0.000 0.759 41 G HN -0.265 7.948 8.290 -0.087 0.025 0.501 42 S N -0.595 115.073 115.700 -0.053 0.000 2.911 42 S HA 0.065 4.515 4.470 -0.033 0.000 0.261 42 S C -1.577 173.000 174.600 -0.039 0.000 1.021 42 S CA -0.577 57.601 58.200 -0.038 0.000 1.222 42 S CB 0.690 63.873 63.200 -0.028 0.000 1.171 42 S HN -0.293 7.865 8.310 -0.061 0.115 0.669 43 A N -1.814 120.974 122.820 -0.053 0.000 2.734 43 A HA -0.192 4.094 4.320 -0.061 -0.003 0.294 43 A C -1.420 176.143 177.584 -0.036 0.000 1.455 43 A CA 0.787 52.795 52.037 -0.048 0.000 0.730 43 A CB -1.704 17.274 19.000 -0.037 0.000 1.077 43 A HN 0.108 8.218 8.150 -0.068 0.000 0.448 44 S N -2.782 112.896 115.700 -0.037 0.000 2.902 44 S HA 0.327 4.784 4.470 -0.021 0.000 0.250 44 S C -1.032 173.554 174.600 -0.023 0.000 1.046 44 S CA -1.875 56.310 58.200 -0.025 0.000 1.069 44 S CB 0.346 63.532 63.200 -0.022 0.000 0.967 44 S HN 0.098 8.381 8.310 -0.046 0.000 0.530 45 C N -2.108 117.175 119.300 -0.028 0.000 2.454 45 C HA 0.227 4.678 4.460 -0.014 0.000 0.336 45 C C -1.009 173.980 174.990 -0.003 0.000 1.189 45 C CA -3.438 55.569 59.018 -0.019 0.000 1.877 45 C CB 2.906 30.627 27.740 -0.033 0.000 2.348 45 C HN -0.549 7.600 8.230 -0.036 0.060 0.508 46 A N -0.666 122.160 122.820 0.010 0.000 2.431 46 A HA 0.567 5.208 4.320 0.030 -0.303 0.239 46 A C 0.031 177.643 177.584 0.047 0.000 1.230 46 A CA 0.619 52.673 52.037 0.028 0.000 0.928 46 A CB 1.590 20.602 19.000 0.021 0.000 1.006 46 A HN 0.135 8.445 8.150 0.006 -0.156 0.520 47 T N -6.009 108.568 114.554 0.037 0.000 2.969 47 T HA 0.166 4.536 4.350 0.033 0.000 0.250 47 T C 0.476 175.219 174.700 0.071 0.000 1.021 47 T CA 0.558 62.682 62.100 0.040 0.000 1.003 47 T CB 0.292 69.172 68.868 0.019 0.000 1.040 47 T HN -0.238 7.968 8.240 0.024 0.049 0.492 48 C N 1.178 120.521 119.300 0.071 0.000 2.525 48 C HA 0.159 4.734 4.460 0.191 0.000 0.279 48 C C 0.581 175.660 174.990 0.147 0.000 1.437 48 C CA -0.172 58.909 59.018 0.105 0.000 1.704 48 C CB -1.501 26.216 27.740 -0.039 0.000 1.672 48 C HN -0.305 7.948 8.230 0.038 0.000 0.582 49 H N 2.385 121.459 119.070 0.008 0.000 3.214 49 H HA -0.311 4.263 4.556 0.031 0.000 0.291 49 H C -1.601 173.706 175.328 -0.034 0.000 0.926 49 H CA 0.880 56.927 56.048 -0.002 0.000 1.409 49 H CB -0.093 29.653 29.762 -0.026 0.000 1.406 49 H HN -0.258 8.034 8.280 0.193 0.103 0.561 50 V N 1.780 121.903 119.914 0.349 0.000 3.159 50 V HA 0.387 4.590 4.120 0.049 -0.054 0.308 50 V C -2.582 173.768 176.094 0.425 0.000 1.190 50 V CA -2.858 59.579 62.300 0.229 0.000 1.037 50 V CB 3.115 35.083 31.823 0.241 0.000 1.060 50 V HN 0.792 9.025 8.190 0.273 0.121 0.437 51 Y N 0.505 120.930 120.300 0.210 0.000 2.328 51 Y HA 0.161 4.807 4.550 0.159 0.000 0.333 51 Y C -1.061 174.919 175.900 0.133 0.000 0.958 51 Y CA -2.870 55.327 58.100 0.162 0.000 1.167 51 Y CB 1.377 39.922 38.460 0.142 0.000 1.151 51 Y HN 1.069 9.372 8.280 0.268 0.139 0.470 52 V N 3.970 124.047 119.914 0.272 0.000 2.607 52 V HA -0.090 4.243 4.120 0.184 -0.102 0.289 52 V C 0.031 176.226 176.094 0.169 0.000 1.053 52 V CA -1.669 60.748 62.300 0.195 0.000 0.996 52 V CB 0.456 32.387 31.823 0.180 0.000 0.995 52 V HN -0.037 8.308 8.190 0.258 0.000 0.476 53 N N 5.005 123.802 118.700 0.163 0.000 2.412 53 N HA -0.156 4.661 4.740 0.127 0.000 0.258 53 N C 1.074 176.694 175.510 0.184 0.000 1.236 53 N CA 0.126 53.276 53.050 0.166 0.000 0.882 53 N CB 0.742 39.337 38.487 0.179 0.000 1.066 53 N HN 0.402 8.859 8.380 0.128 0.000 0.465 54 E N 1.465 121.728 120.200 0.106 0.000 2.324 54 E HA -0.435 3.941 4.350 0.044 0.000 0.205 54 E C 1.031 177.665 176.600 0.057 0.000 1.031 54 E CA 2.841 59.278 56.400 0.061 0.000 0.836 54 E CB -0.819 28.898 29.700 0.028 0.000 0.742 54 E HN 0.718 9.127 8.360 0.082 0.000 0.491 55 A N -2.614 120.267 122.820 0.101 0.000 1.897 55 A HA -0.136 4.146 4.320 -0.121 -0.035 0.215 55 A C 1.657 179.081 177.584 -0.268 0.000 1.181 55 A CA 2.434 54.425 52.037 -0.076 0.000 0.620 55 A CB -0.387 18.599 19.000 -0.023 0.000 0.821 55 A HN -0.158 8.040 8.150 0.177 0.058 0.443 56 F N -4.971 114.986 119.950 0.013 0.000 2.765 56 F HA 0.128 4.662 4.527 0.011 0.000 0.302 56 F C 1.223 177.036 175.800 0.021 0.000 1.111 56 F CA 0.989 58.999 58.000 0.016 0.000 1.359 56 F CB 0.164 39.175 39.000 0.019 0.000 1.097 56 F HN -0.043 8.633 8.300 0.626 0.000 0.577 57 T N -0.226 114.419 114.554 0.152 0.000 3.043 57 T HA -0.133 4.283 4.350 0.110 0.000 0.263 57 T C 1.467 176.189 174.700 0.037 0.000 1.094 57 T CA 2.946 65.101 62.100 0.093 0.000 1.127 57 T CB -0.571 68.342 68.868 0.075 0.000 0.905 57 T HN -0.434 7.731 8.240 0.151 0.166 0.490 58 D N 1.144 121.545 120.400 0.001 0.000 2.240 58 D HA -0.017 4.617 4.640 -0.011 0.000 0.206 58 D C 1.000 177.282 176.300 -0.029 0.000 0.963 58 D CA 2.056 56.043 54.000 -0.022 0.000 0.863 58 D CB -0.493 40.281 40.800 -0.043 0.000 0.973 58 D HN -0.558 7.778 8.370 -0.009 0.029 0.501 59 K N -2.602 117.771 120.400 -0.046 0.000 2.021 59 K HA 0.028 4.320 4.320 -0.045 0.000 0.205 59 K C 0.784 177.386 176.600 0.003 0.000 1.047 59 K CA -0.154 56.108 56.287 -0.042 0.000 0.943 59 K CB 0.413 32.858 32.500 -0.092 0.000 0.725 59 K HN -0.422 7.791 8.250 -0.062 0.000 0.439 60 V N -1.213 118.723 119.914 0.037 0.000 3.378 60 V HA -0.271 3.886 4.120 0.061 0.000 0.289 60 V C -1.116 174.996 176.094 0.031 0.000 1.269 60 V CA -1.034 61.298 62.300 0.054 0.000 1.372 60 V CB -1.159 30.711 31.823 0.079 0.000 1.017 60 V HN -0.675 7.545 8.190 0.050 0.000 0.518 61 P HA -0.057 4.371 4.420 0.013 0.000 0.273 61 P C -1.322 175.987 177.300 0.016 0.000 1.250 61 P CA -0.538 62.573 63.100 0.019 0.000 0.793 61 P CB 0.725 32.436 31.700 0.018 0.000 1.011 62 A N -0.834 121.992 122.820 0.009 0.000 2.347 62 A HA -0.005 4.319 4.320 0.007 0.000 0.287 62 A C -0.105 177.482 177.584 0.005 0.000 1.199 62 A CA -0.511 51.529 52.037 0.006 0.000 0.851 62 A CB -0.253 18.748 19.000 0.002 0.000 1.118 62 A HN 0.172 8.327 8.150 0.007 0.000 0.525 63 A N 5.005 127.828 122.820 0.006 0.000 2.445 63 A HA -0.125 4.196 4.320 0.002 0.000 0.242 63 A C -1.142 176.441 177.584 -0.003 0.000 1.075 63 A CA -0.494 51.543 52.037 0.001 0.000 0.777 63 A CB 0.780 19.780 19.000 0.001 0.000 1.013 63 A HN 0.180 8.335 8.150 0.008 0.000 0.493 64 N N 0.661 119.359 118.700 -0.005 0.000 2.478 64 N HA 0.024 4.761 4.740 -0.004 0.000 0.275 64 N C 0.735 176.240 175.510 -0.008 0.000 1.221 64 N CA -1.705 51.342 53.050 -0.005 0.000 0.979 64 N CB 0.661 39.145 38.487 -0.005 0.000 1.202 64 N HN -0.297 8.079 8.380 -0.006 0.000 0.564 65 E N -0.103 120.093 120.200 -0.006 0.000 2.253 65 E HA -0.434 3.912 4.350 -0.007 0.000 0.202 65 E C 1.933 178.527 176.600 -0.009 0.000 1.014 65 E CA 3.407 59.803 56.400 -0.007 0.000 0.823 65 E CB -0.479 29.218 29.700 -0.004 0.000 0.736 65 E HN 0.523 8.880 8.360 -0.005 0.000 0.478 66 R N -1.267 119.227 120.500 -0.010 0.000 2.193 66 R HA -0.228 4.106 4.340 -0.011 0.000 0.229 66 R C 1.518 177.807 176.300 -0.019 0.000 1.110 66 R CA 2.312 58.404 56.100 -0.012 0.000 0.988 66 R CB -0.412 29.881 30.300 -0.012 0.000 0.871 66 R HN 0.004 8.308 8.270 -0.009 -0.040 0.458 67 E N -2.720 117.468 120.200 -0.020 0.000 2.474 67 E HA -0.010 4.318 4.350 -0.036 0.000 0.195 67 E C 0.043 176.618 176.600 -0.042 0.000 1.039 67 E CA 0.116 56.497 56.400 -0.031 0.000 0.881 67 E CB 0.366 30.052 29.700 -0.023 0.000 0.970 67 E HN 0.333 8.592 8.360 -0.016 0.091 0.486 68 I N 0.641 121.194 120.570 -0.029 0.000 2.522 68 I HA -0.233 3.916 4.170 -0.036 0.000 0.240 68 I C 1.579 177.682 176.117 -0.023 0.000 1.078 68 I CA 1.698 62.982 61.300 -0.027 0.000 1.422 68 I CB 0.228 38.220 38.000 -0.012 0.000 1.188 68 I HN -0.003 7.984 8.210 -0.021 0.210 0.442 69 G N -1.129 107.664 108.800 -0.011 0.000 2.394 69 G HA2 -0.316 3.650 3.960 0.010 0.000 0.214 69 G HA3 -0.316 3.646 3.960 0.004 0.000 0.214 69 G C 0.931 175.830 174.900 -0.002 0.000 1.176 69 G CA 2.028 47.128 45.100 0.001 0.000 0.786 69 G HN -0.661 7.623 8.290 -0.010 0.000 0.533 70 M N 1.286 120.880 119.600 -0.011 0.000 2.089 70 M HA -0.402 4.078 4.480 -0.001 0.000 0.257 70 M C 2.250 178.540 176.300 -0.016 0.000 1.071 70 M CA 3.430 58.724 55.300 -0.010 0.000 1.096 70 M CB 0.003 32.591 32.600 -0.020 0.000 1.330 70 M HN -0.599 7.683 8.290 -0.013 0.000 0.403 71 L N -3.092 118.095 121.223 -0.060 0.000 2.156 71 L HA -0.280 3.978 4.340 -0.137 0.000 0.208 71 L C 0.505 177.280 176.870 -0.157 0.000 1.095 71 L CA 2.435 57.174 54.840 -0.168 0.000 0.770 71 L CB -0.129 41.804 42.059 -0.209 0.000 0.914 71 L HN -0.142 8.054 8.230 -0.057 -0.000 0.439 72 E N -3.170 117.007 120.200 -0.038 0.000 2.476 72 E HA -0.163 4.284 4.350 0.161 0.000 0.191 72 E C 0.961 177.628 176.600 0.113 0.000 1.064 72 E CA 0.407 56.854 56.400 0.079 0.000 0.866 72 E CB -1.190 28.540 29.700 0.050 0.000 0.952 72 E HN 0.084 8.186 8.360 -0.038 0.235 0.492 73 C N -1.805 117.550 119.300 0.092 0.000 2.385 73 C HA -0.280 4.211 4.460 0.053 0.000 0.275 73 C C 0.231 175.275 174.990 0.090 0.000 1.207 73 C CA 2.943 62.005 59.018 0.074 0.000 1.760 73 C CB -0.520 27.255 27.740 0.058 0.000 2.051 73 C HN -0.444 7.621 8.230 0.067 0.205 0.467 74 V N -2.466 117.529 119.914 0.134 0.000 2.385 74 V HA 0.129 4.282 4.120 0.055 0.000 0.269 74 V C -0.532 175.627 176.094 0.109 0.000 1.043 74 V CA -1.711 60.642 62.300 0.087 0.000 0.906 74 V CB -0.098 31.747 31.823 0.036 0.000 0.995 74 V HN -0.603 7.712 8.190 0.199 -0.006 0.467 75 T N 7.820 122.422 114.554 0.079 0.000 2.741 75 T HA -0.370 4.044 4.350 0.107 0.000 0.237 75 T C -0.568 174.183 174.700 0.086 0.000 1.065 75 T CA 1.197 63.349 62.100 0.088 0.000 1.560 75 T CB -1.138 67.767 68.868 0.061 0.000 1.071 75 T HN 0.415 8.692 8.240 0.061 0.000 0.542 76 A N 6.630 129.534 122.820 0.141 0.000 2.793 76 A HA 0.318 4.671 4.320 0.055 0.000 0.301 76 A C -1.914 175.823 177.584 0.255 0.000 1.172 76 A CA -1.209 50.895 52.037 0.111 0.000 0.973 76 A CB 0.457 19.338 19.000 -0.199 0.000 1.164 76 A HN -0.019 8.267 8.150 0.233 0.004 0.542 77 E N -2.960 117.352 120.200 0.185 0.000 2.165 77 E HA -0.522 3.897 4.350 0.114 0.000 0.203 77 E C -1.277 175.441 176.600 0.196 0.000 1.335 77 E CA 0.399 56.890 56.400 0.152 0.000 0.708 77 E CB -2.254 27.511 29.700 0.108 0.000 1.105 77 E HN 0.032 8.410 8.360 0.144 0.068 0.346 78 L N -1.167 120.207 121.223 0.252 0.000 3.184 78 L HA -0.443 4.134 4.340 0.395 0.000 0.341 78 L C -0.069 176.847 176.870 0.077 0.000 1.112 78 L CA 2.066 57.041 54.840 0.226 0.000 0.842 78 L CB 0.010 42.139 42.059 0.116 0.000 1.260 78 L HN 0.142 8.527 8.230 0.253 -0.003 0.573 79 K N 5.987 126.363 120.400 -0.040 0.000 2.583 79 K HA 0.207 4.457 4.320 -0.116 0.000 0.266 79 K C -1.218 175.320 176.600 -0.103 0.000 1.037 79 K CA -1.517 54.665 56.287 -0.175 0.000 0.996 79 K CB -0.797 31.405 32.500 -0.497 0.000 1.307 79 K HN 0.601 8.843 8.250 -0.013 0.000 0.502 80 P HA 0.015 4.412 4.420 -0.039 0.000 0.226 80 P C -0.990 176.282 177.300 -0.047 0.000 1.161 80 P CA 1.676 64.742 63.100 -0.057 0.000 0.804 80 P CB 0.491 32.161 31.700 -0.050 0.000 0.829 81 N N -5.151 113.506 118.700 -0.071 0.000 2.220 81 N HA -0.005 4.737 4.740 0.003 0.000 0.195 81 N C -0.412 175.110 175.510 0.019 0.000 1.123 81 N CA -0.451 52.588 53.050 -0.019 0.000 0.874 81 N CB -0.657 37.825 38.487 -0.009 0.000 0.995 81 N HN -0.286 7.993 8.380 -0.129 0.024 0.498 82 S N 2.095 117.784 115.700 -0.018 0.000 2.550 82 S HA -0.058 4.872 4.470 0.516 -0.150 0.285 82 S C 0.227 174.893 174.600 0.111 0.000 1.326 82 S CA 1.858 60.181 58.200 0.205 0.000 1.037 82 S CB 0.182 63.540 63.200 0.264 0.000 0.838 82 S HN -0.239 7.891 8.310 -0.121 0.107 0.519 83 R N 0.368 120.938 120.500 0.117 0.000 2.824 83 R HA 0.162 4.477 4.340 -0.041 0.000 0.267 83 R C -2.018 174.292 176.300 0.017 0.000 1.035 83 R CA -0.370 55.742 56.100 0.021 0.000 0.887 83 R CB 4.143 34.478 30.300 0.059 0.000 1.262 83 R HN 0.595 9.014 8.270 0.248 0.000 0.487 84 L N 1.592 122.799 121.223 -0.027 0.000 2.416 84 L HA 0.071 4.543 4.340 0.017 -0.122 0.272 84 L C 0.579 177.426 176.870 -0.038 0.000 1.161 84 L CA 0.639 55.467 54.840 -0.019 0.000 0.845 84 L CB 1.103 43.135 42.059 -0.044 0.000 1.119 84 L HN 0.499 8.703 8.230 -0.043 0.000 0.464 85 S N 2.408 118.067 115.700 -0.068 0.000 2.448 85 S HA -0.362 4.071 4.470 -0.061 0.000 0.247 85 S C 0.182 174.619 174.600 -0.272 0.000 1.033 85 S CA 3.015 61.074 58.200 -0.235 0.000 1.003 85 S CB -0.575 62.139 63.200 -0.810 0.000 0.786 85 S HN 0.584 8.737 8.310 -0.007 0.153 0.495 86 C N 0.092 119.268 119.300 -0.206 0.000 2.422 86 C HA 0.154 4.511 4.460 -0.172 0.000 0.301 86 C C -0.535 174.408 174.990 -0.078 0.000 1.444 86 C CA -0.936 57.988 59.018 -0.156 0.000 1.771 86 C CB -2.090 25.552 27.740 -0.164 0.000 2.834 86 C HN -0.152 7.917 8.230 -0.173 0.058 0.545 87 Q N -1.455 118.316 119.800 -0.047 0.000 2.384 87 Q HA 0.070 4.394 4.340 -0.026 0.000 0.264 87 Q C 0.200 176.200 176.000 -0.001 0.000 0.825 87 Q CA -0.215 55.575 55.803 -0.022 0.000 0.984 87 Q CB 1.147 29.874 28.738 -0.018 0.000 1.183 87 Q HN -0.452 7.792 8.270 -0.044 0.000 0.537 88 I N 0.631 121.211 120.570 0.016 0.000 2.532 88 I HA -0.013 4.177 4.170 0.033 0.000 0.292 88 I C -1.207 174.932 176.117 0.038 0.000 1.014 88 I CA -0.213 61.109 61.300 0.037 0.000 1.340 88 I CB 0.834 38.874 38.000 0.067 0.000 1.422 88 I HN -0.229 7.989 8.210 0.014 0.000 0.528 89 I N 2.191 122.786 120.570 0.041 0.000 2.750 89 I HA 0.521 4.876 4.170 0.038 -0.162 0.308 89 I C -0.631 175.522 176.117 0.059 0.000 1.016 89 I CA -2.968 58.357 61.300 0.041 0.000 1.098 89 I CB 2.629 40.646 38.000 0.029 0.000 1.279 89 I HN 0.000 8.235 8.210 0.041 0.000 0.454 90 M N 4.882 124.519 119.600 0.061 0.000 2.205 90 M HA 0.389 4.923 4.480 0.089 0.000 0.344 90 M C -1.804 174.532 176.300 0.060 0.000 1.085 90 M CA -2.356 52.988 55.300 0.073 0.000 1.001 90 M CB 2.578 35.224 32.600 0.077 0.000 1.626 90 M HN 1.003 9.231 8.290 0.054 0.095 0.442 91 T N 4.548 119.140 114.554 0.063 0.000 2.912 91 T HA 0.486 4.859 4.350 0.039 0.000 0.280 91 T C -1.399 173.331 174.700 0.050 0.000 0.989 91 T CA -3.533 58.595 62.100 0.047 0.000 0.995 91 T CB -0.633 68.259 68.868 0.040 0.000 1.077 91 T HN 0.322 8.608 8.240 0.077 0.000 0.531 92 P HA -0.037 4.406 4.420 0.039 0.000 0.242 92 P C -0.717 176.606 177.300 0.039 0.000 1.197 92 P CA 1.369 64.491 63.100 0.036 0.000 0.765 92 P CB 0.553 32.269 31.700 0.026 0.000 0.936 93 E N -3.422 116.803 120.200 0.040 0.000 2.306 93 E HA -0.005 4.364 4.350 0.031 0.000 0.201 93 E C 0.193 176.826 176.600 0.054 0.000 0.874 93 E CA 0.334 56.754 56.400 0.034 0.000 0.972 93 E CB -0.996 28.713 29.700 0.015 0.000 0.957 93 E HN 0.129 8.423 8.360 0.041 0.091 0.492 94 L N 2.353 123.621 121.223 0.075 0.000 2.697 94 L HA -0.059 4.308 4.340 0.046 0.000 0.239 94 L C -1.313 175.739 176.870 0.304 0.000 1.430 94 L CA -0.557 54.367 54.840 0.139 0.000 1.193 94 L CB -1.183 40.962 42.059 0.144 0.000 1.516 94 L HN -0.590 7.678 8.230 0.065 0.000 0.439 95 D N 0.468 121.030 120.400 0.270 0.000 2.181 95 D HA -0.012 4.732 4.640 0.174 0.000 0.248 95 D C 0.454 176.983 176.300 0.382 0.000 1.020 95 D CA -0.694 53.451 54.000 0.241 0.000 0.891 95 D CB 1.842 42.711 40.800 0.116 0.000 1.187 95 D HN -0.188 8.220 8.370 0.182 0.071 0.443 96 G N 2.404 111.232 108.800 0.047 0.000 2.141 96 G HA2 -0.420 3.443 3.960 -0.151 0.000 0.164 96 G HA3 -0.420 3.671 3.960 0.218 0.000 0.164 96 G C -1.187 172.989 174.900 -1.207 0.000 1.009 96 G CA -0.161 44.857 45.100 -0.136 0.000 0.677 96 G HN 0.681 8.862 8.290 -0.074 0.065 0.508 97 I N -1.119 118.498 120.570 -1.589 0.000 2.588 97 I HA -0.010 1.409 4.170 -4.584 0.000 0.283 97 I C -1.883 173.675 176.117 -0.931 0.000 1.119 97 I CA -0.850 59.170 61.300 -2.132 0.000 1.419 97 I CB 1.046 38.566 38.000 -0.799 0.000 1.394 97 I HN -0.426 7.333 8.210 -0.752 0.000 0.562 98 V N 8.471 127.996 119.914 -0.648 0.000 2.384 98 V HA 0.286 4.337 4.120 -0.304 -0.114 0.287 98 V C -0.635 175.400 176.094 -0.097 0.000 1.020 98 V CA -1.704 60.429 62.300 -0.277 0.000 0.850 98 V CB 0.650 32.384 31.823 -0.148 0.000 0.987 98 V HN -0.605 7.381 8.190 -0.690 -0.210 0.436 99 V N 7.359 127.251 119.914 -0.036 0.000 3.096 99 V HA 0.357 4.668 4.120 0.146 -0.103 0.319 99 V C -0.591 175.592 176.094 0.148 0.000 1.082 99 V CA -2.464 59.915 62.300 0.132 0.000 1.022 99 V CB 2.127 34.133 31.823 0.305 0.000 1.103 99 V HN 1.207 9.198 8.190 -0.111 0.133 0.455 100 D N -1.099 119.416 120.400 0.192 0.000 2.836 100 D HA 0.250 5.161 4.640 0.127 -0.195 0.215 100 D C -1.502 174.876 176.300 0.130 0.000 1.255 100 D CA -0.206 53.888 54.000 0.156 0.000 0.822 100 D CB 4.003 44.900 40.800 0.162 0.000 1.656 100 D HN -0.321 8.188 8.370 0.232 0.000 0.511 101 V N 2.810 122.771 119.914 0.079 0.000 2.509 101 V HA 0.390 4.486 4.120 -0.041 0.000 0.284 101 V C -2.033 174.019 176.094 -0.070 0.000 1.047 101 V CA -3.570 58.732 62.300 0.003 0.000 0.952 101 V CB 0.497 32.353 31.823 0.055 0.000 0.988 101 V HN 0.356 8.599 8.190 0.089 0.000 0.469 102 P HA 0.081 4.340 4.420 -0.269 0.000 0.271 102 P C -0.654 176.653 177.300 0.012 0.000 1.226 102 P CA -0.007 62.845 63.100 -0.412 0.000 0.765 102 P CB 0.158 31.221 31.700 -1.063 0.000 0.835 103 D N 3.808 124.179 120.400 -0.048 0.000 2.491 103 D HA -0.056 4.501 4.640 -0.138 0.000 0.228 103 D C 0.335 176.659 176.300 0.039 0.000 1.183 103 D CA -0.962 52.920 54.000 -0.197 0.000 0.827 103 D CB -0.547 39.963 40.800 -0.483 0.000 0.989 103 D HN 0.356 8.698 8.370 -0.047 0.000 0.494 104 R N 0.420 120.951 120.500 0.052 0.000 2.276 104 R HA -0.375 4.002 4.340 0.061 0.000 0.243 104 R C 0.394 176.750 176.300 0.093 0.000 1.161 104 R CA 2.496 58.637 56.100 0.069 0.000 1.007 104 R CB -1.122 29.218 30.300 0.067 0.000 0.867 104 R HN 0.343 8.494 8.270 0.008 0.124 0.472 105 Q N -4.909 114.975 119.800 0.140 0.000 2.482 105 Q HA -0.077 4.336 4.340 0.122 0.000 0.209 105 Q C -0.264 175.899 176.000 0.272 0.000 0.961 105 Q CA 0.918 56.820 55.803 0.165 0.000 0.945 105 Q CB -0.265 28.572 28.738 0.166 0.000 1.012 105 Q HN -0.054 8.244 8.270 0.156 0.065 0.515 106 W N 0.000 121.298 121.300 -0.004 0.000 2.388 106 W HA 0.000 4.656 4.660 -0.007 0.000 0.303 106 W CA 0.000 57.335 57.345 -0.017 0.000 1.226 106 W CB 0.000 29.426 29.460 -0.056 0.000 1.126 106 W HN 0.000 8.149 8.180 0.278 0.198 0.535