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 2g4a_1_A DATA FIRST_RESID 1 DATA SEQUENCE EQLKHCNVIL KELLSKKHAA YAWPFYKPVD ASALGLHDYH DIIKHPMDLS DATA SEQUENCE TVKRKMENRD YRDAQEFAAD VRLMFSNCYK YNPPDHDVVA MARKLQDVFE DATA SEQUENCE FRYAKMPD 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 E HA 0.000 4.369 4.350 0.031 0.000 0.291 1 E C 0.000 176.655 176.600 0.092 0.000 1.382 1 E CA 0.000 56.429 56.400 0.048 0.000 0.976 1 E CB 0.000 29.718 29.700 0.030 0.000 0.812 2 Q N 2.507 122.339 119.800 0.054 0.000 2.187 2 Q HA -0.151 4.233 4.340 0.074 0.000 0.199 2 Q C 1.945 177.970 176.000 0.042 0.000 0.957 2 Q CA 2.353 58.182 55.803 0.043 0.000 0.857 2 Q CB 0.332 29.062 28.738 -0.013 0.000 0.929 2 Q HN 0.597 8.885 8.270 0.030 0.000 0.453 3 L N 0.398 121.631 121.223 0.017 0.000 2.079 3 L HA -0.369 3.940 4.340 -0.051 0.000 0.210 3 L C 1.882 178.735 176.870 -0.029 0.000 1.081 3 L CA 3.392 58.221 54.840 -0.017 0.000 0.752 3 L CB -0.414 41.644 42.059 -0.002 0.000 0.896 3 L HN 0.146 8.389 8.230 0.022 0.000 0.433 4 K N -1.609 118.787 120.400 -0.007 0.000 2.057 4 K HA -0.375 3.914 4.320 -0.050 0.000 0.207 4 K C 2.277 178.837 176.600 -0.067 0.000 1.049 4 K CA 3.062 59.322 56.287 -0.045 0.000 0.931 4 K CB -0.525 31.938 32.500 -0.063 0.000 0.714 4 K HN 0.104 8.351 8.250 0.014 0.011 0.440 5 H N -0.962 118.072 119.070 -0.060 0.000 2.353 5 H HA -0.228 4.302 4.556 -0.044 0.000 0.300 5 H C 2.387 177.670 175.328 -0.075 0.000 1.090 5 H CA 3.606 59.619 56.048 -0.058 0.000 1.327 5 H CB 0.069 29.794 29.762 -0.061 0.000 1.383 5 H HN -0.711 7.576 8.280 0.152 0.084 0.508 6 C N -1.406 117.898 119.300 0.006 0.000 2.425 6 C HA -0.397 4.010 4.460 -0.088 0.000 0.277 6 C C 1.589 176.482 174.990 -0.162 0.000 1.280 6 C CA 4.069 62.999 59.018 -0.146 0.000 1.744 6 C CB -0.557 26.979 27.740 -0.339 0.000 1.989 6 C HN -0.293 7.858 8.230 0.017 0.090 0.491 7 N N -0.564 118.064 118.700 -0.121 0.000 2.166 7 N HA -0.254 4.425 4.740 -0.101 0.000 0.186 7 N C 2.018 177.510 175.510 -0.031 0.000 1.019 7 N CA 3.845 56.847 53.050 -0.081 0.000 0.856 7 N CB 0.042 38.494 38.487 -0.059 0.000 0.993 7 N HN -0.606 7.611 8.380 -0.103 0.102 0.426 8 V N -0.042 119.856 119.914 -0.027 0.000 2.407 8 V HA -0.379 3.737 4.120 -0.007 0.000 0.248 8 V C 1.948 178.067 176.094 0.041 0.000 1.055 8 V CA 3.575 65.873 62.300 -0.004 0.000 1.049 8 V CB -0.847 30.961 31.823 -0.025 0.000 0.662 8 V HN -0.637 7.417 8.190 -0.042 0.111 0.455 9 I N -1.111 119.498 120.570 0.065 0.000 2.315 9 I HA -0.508 3.747 4.170 0.141 0.000 0.248 9 I C 2.045 178.256 176.117 0.156 0.000 1.117 9 I CA 3.758 65.139 61.300 0.135 0.000 1.404 9 I CB -0.451 37.664 38.000 0.192 0.000 1.071 9 I HN -0.912 7.236 8.210 0.042 0.087 0.419 10 L N -0.211 121.076 121.223 0.106 0.000 2.056 10 L HA -0.399 4.044 4.340 0.171 0.000 0.207 10 L C 1.528 178.468 176.870 0.116 0.000 1.078 10 L CA 3.757 58.669 54.840 0.121 0.000 0.749 10 L CB -0.303 41.799 42.059 0.071 0.000 0.901 10 L HN -0.483 7.678 8.230 0.049 0.099 0.433 11 K N -1.663 118.786 120.400 0.083 0.000 2.097 11 K HA -0.443 3.927 4.320 0.083 0.000 0.206 11 K C 2.440 179.090 176.600 0.083 0.000 1.049 11 K CA 3.734 60.066 56.287 0.075 0.000 0.933 11 K CB -0.339 32.188 32.500 0.045 0.000 0.717 11 K HN -0.465 7.822 8.250 0.062 0.000 0.442 12 E N -0.351 119.901 120.200 0.087 0.000 2.106 12 E HA -0.249 4.122 4.350 0.034 0.000 0.192 12 E C 2.269 178.940 176.600 0.118 0.000 0.984 12 E CA 2.749 59.192 56.400 0.071 0.000 0.806 12 E CB -0.349 29.392 29.700 0.068 0.000 0.750 12 E HN -0.709 7.608 8.360 0.091 0.097 0.458 13 L N -2.066 119.275 121.223 0.196 0.000 2.141 13 L HA -0.304 4.253 4.340 0.362 0.000 0.209 13 L C 1.738 178.737 176.870 0.215 0.000 1.094 13 L CA 2.809 57.804 54.840 0.258 0.000 0.763 13 L CB 0.064 42.270 42.059 0.244 0.000 0.908 13 L HN -0.630 7.626 8.230 0.188 0.087 0.437 14 L N -5.154 116.180 121.223 0.185 0.000 2.529 14 L HA -0.158 4.328 4.340 0.243 0.000 0.223 14 L C 1.271 178.222 176.870 0.134 0.000 1.113 14 L CA 0.935 55.892 54.840 0.195 0.000 0.861 14 L CB 0.006 42.190 42.059 0.208 0.000 1.012 14 L HN -0.443 7.781 8.230 0.165 0.105 0.461 15 S N -1.038 114.722 115.700 0.100 0.000 2.406 15 S HA -0.198 4.306 4.470 0.056 0.000 0.211 15 S C 0.787 175.419 174.600 0.053 0.000 1.045 15 S CA 2.557 60.794 58.200 0.061 0.000 1.058 15 S CB 0.155 63.375 63.200 0.034 0.000 1.044 15 S HN -0.003 8.208 8.310 0.106 0.162 0.413 16 K N -4.843 115.581 120.400 0.040 0.000 2.907 16 K HA 0.144 4.496 4.320 0.054 0.000 0.175 16 K C 2.105 178.720 176.600 0.025 0.000 1.860 16 K CA 0.966 57.274 56.287 0.035 0.000 1.404 16 K CB 0.271 32.782 32.500 0.018 0.000 2.100 16 K HN -0.296 7.970 8.250 0.026 0.000 0.616 17 K N 2.156 122.546 120.400 -0.018 0.000 2.113 17 K HA -0.270 4.048 4.320 -0.003 0.000 0.208 17 K C 0.890 177.570 176.600 0.133 0.000 1.047 17 K CA 2.712 58.977 56.287 -0.037 0.000 0.928 17 K CB -0.112 32.230 32.500 -0.264 0.000 0.716 17 K HN 0.153 8.379 8.250 -0.041 0.000 0.446 18 H N -5.941 113.139 119.070 0.016 0.000 2.581 18 H HA 0.251 4.730 4.556 -0.128 0.000 0.275 18 H C -0.956 174.353 175.328 -0.032 0.000 1.126 18 H CA -1.739 54.307 56.048 -0.004 0.000 1.097 18 H CB -0.331 29.519 29.762 0.146 0.000 1.626 18 H HN -0.328 7.999 8.280 0.109 0.019 0.565 19 A N 0.220 123.099 122.820 0.098 0.000 1.969 19 A HA -0.147 4.420 4.320 0.192 -0.132 0.218 19 A C 0.929 178.608 177.584 0.158 0.000 1.169 19 A CA 2.879 55.004 52.037 0.148 0.000 0.635 19 A CB -0.174 18.916 19.000 0.150 0.000 0.810 19 A HN -0.436 7.563 8.150 0.084 0.201 0.445 20 A N -1.949 120.859 122.820 -0.020 0.000 1.948 20 A HA -0.241 4.400 4.320 0.535 0.000 0.220 20 A C 0.994 178.379 177.584 -0.332 0.000 1.177 20 A CA 2.972 55.008 52.037 -0.002 0.000 0.636 20 A CB -0.497 18.358 19.000 -0.243 0.000 0.815 20 A HN 0.352 8.422 8.150 -0.109 0.014 0.449 21 Y N -6.242 113.973 120.300 -0.142 0.000 2.482 21 Y HA 0.044 4.250 4.550 -0.574 0.000 0.270 21 Y C 0.945 176.694 175.900 -0.252 0.000 1.152 21 Y CA -1.247 56.670 58.100 -0.304 0.000 1.292 21 Y CB -0.692 37.712 38.460 -0.094 0.000 1.070 21 Y HN -0.682 7.223 8.280 -0.603 0.013 0.528 22 A N 1.418 124.226 122.820 -0.021 0.000 1.878 22 A HA -0.257 4.149 4.320 0.144 0.000 0.213 22 A C 1.008 178.705 177.584 0.188 0.000 1.192 22 A CA 2.308 54.425 52.037 0.135 0.000 0.619 22 A CB 0.077 19.230 19.000 0.254 0.000 0.837 22 A HN -0.082 7.846 8.150 -0.019 0.210 0.446 23 W N -3.927 117.472 121.300 0.165 0.000 2.363 23 W HA -0.122 4.661 4.660 0.205 0.000 0.296 23 W C -1.687 174.874 176.519 0.070 0.000 1.212 23 W CA 2.343 59.761 57.345 0.122 0.000 1.260 23 W CB -2.768 26.699 29.460 0.011 0.000 1.131 23 W HN 0.030 8.320 8.180 0.183 0.000 0.530 24 P HA -0.159 3.871 4.420 -0.650 0.000 0.216 24 P C 0.226 177.267 177.300 -0.433 0.000 1.153 24 P CA 2.343 64.876 63.100 -0.944 0.000 0.844 24 P CB -0.302 30.491 31.700 -1.512 0.000 0.787 25 F N -6.100 113.709 119.950 -0.236 0.000 2.797 25 F HA 0.025 4.444 4.527 -0.180 0.000 0.302 25 F C 1.149 176.887 175.800 -0.103 0.000 1.130 25 F CA -0.537 57.354 58.000 -0.182 0.000 1.387 25 F CB -0.675 38.176 39.000 -0.248 0.000 1.107 25 F HN -0.841 7.214 8.300 -0.408 0.000 0.577 26 Y N 1.152 121.490 120.300 0.064 0.000 2.130 26 Y HA -0.373 4.220 4.550 0.071 0.000 0.287 26 Y C 0.144 176.077 175.900 0.055 0.000 1.124 26 Y CA 3.522 61.666 58.100 0.074 0.000 1.118 26 Y CB 0.493 39.017 38.460 0.107 0.000 0.994 26 Y HN -0.602 7.599 8.280 0.197 0.198 0.497 27 K N -1.947 118.609 120.400 0.261 0.000 2.355 27 K HA -0.032 4.385 4.320 0.162 0.000 0.270 27 K C -1.793 174.849 176.600 0.069 0.000 1.003 27 K CA -0.593 55.785 56.287 0.151 0.000 0.957 27 K CB -0.279 32.289 32.500 0.113 0.000 0.939 27 K HN -0.709 7.703 8.250 0.270 0.000 0.482 28 P HA 0.070 4.475 4.420 -0.025 0.000 0.312 28 P C -1.174 176.080 177.300 -0.077 0.000 1.308 28 P CA -0.934 62.154 63.100 -0.022 0.000 0.743 28 P CB 0.859 32.548 31.700 -0.018 0.000 1.364 29 V N 0.547 120.374 119.914 -0.144 0.000 2.289 29 V HA 0.104 4.092 4.120 -0.220 0.000 0.272 29 V C -0.891 175.076 176.094 -0.213 0.000 1.026 29 V CA -0.779 61.363 62.300 -0.263 0.000 0.807 29 V CB 0.422 31.887 31.823 -0.597 0.000 1.044 29 V HN 0.244 8.363 8.190 -0.119 0.000 0.443 30 D N 8.788 129.106 120.400 -0.138 0.000 2.498 30 D HA 0.025 4.612 4.640 -0.088 0.000 0.229 30 D C 0.085 176.318 176.300 -0.111 0.000 1.188 30 D CA 0.529 54.468 54.000 -0.101 0.000 1.028 30 D CB -0.944 39.815 40.800 -0.069 0.000 1.087 30 D HN 0.489 8.789 8.370 -0.117 0.000 0.510 31 A N 4.291 127.039 122.820 -0.120 0.000 1.972 31 A HA -0.254 4.011 4.320 -0.091 0.000 0.219 31 A C 1.793 179.310 177.584 -0.112 0.000 1.169 31 A CA 3.040 55.020 52.037 -0.095 0.000 0.635 31 A CB -0.162 18.821 19.000 -0.027 0.000 0.810 31 A HN -0.038 8.019 8.150 -0.115 0.024 0.446 32 S N -0.515 115.111 115.700 -0.123 0.000 2.371 32 S HA -0.145 4.224 4.470 -0.169 0.000 0.224 32 S C 0.966 175.513 174.600 -0.089 0.000 1.029 32 S CA 2.635 60.758 58.200 -0.129 0.000 0.978 32 S CB -0.262 62.867 63.200 -0.119 0.000 0.833 32 S HN 0.266 8.485 8.310 -0.112 0.024 0.466 33 A N 0.799 123.576 122.820 -0.071 0.000 1.861 33 A HA -0.030 4.262 4.320 -0.047 0.000 0.212 33 A C 0.758 178.316 177.584 -0.044 0.000 1.199 33 A CA 1.753 53.760 52.037 -0.051 0.000 0.613 33 A CB -0.141 18.832 19.000 -0.044 0.000 0.846 33 A HN -0.312 7.708 8.150 -0.076 0.085 0.446 34 L N -2.509 118.685 121.223 -0.048 0.000 1.973 34 L HA -0.196 4.129 4.340 -0.025 0.000 0.208 34 L C 0.490 177.346 176.870 -0.022 0.000 1.073 34 L CA 2.261 57.081 54.840 -0.034 0.000 0.746 34 L CB 0.779 42.812 42.059 -0.043 0.000 0.891 34 L HN 0.440 8.525 8.230 -0.060 0.108 0.433 35 G N -3.605 105.178 108.800 -0.028 0.000 2.565 35 G HA2 -0.198 3.817 3.960 -0.038 0.000 0.229 35 G HA3 -0.198 3.768 3.960 0.010 0.000 0.229 35 G C -1.182 173.743 174.900 0.041 0.000 1.242 35 G CA -0.735 44.361 45.100 -0.006 0.000 1.055 35 G HN -0.622 7.563 8.290 -0.047 0.077 0.604 36 L N 1.448 122.697 121.223 0.043 0.000 2.462 36 L HA 0.281 4.727 4.340 0.178 0.000 0.255 36 L C -0.347 176.659 176.870 0.226 0.000 1.076 36 L CA -0.706 54.224 54.840 0.150 0.000 0.920 36 L CB 0.750 42.894 42.059 0.142 0.000 1.214 36 L HN -0.472 7.629 8.230 -0.014 0.120 0.472 37 H N 3.330 122.476 119.070 0.127 0.000 2.395 37 H HA -0.346 4.282 4.556 0.120 0.000 0.299 37 H C 1.226 176.658 175.328 0.173 0.000 1.070 37 H CA 3.519 59.644 56.048 0.129 0.000 1.356 37 H CB 0.796 30.607 29.762 0.082 0.000 1.401 37 H HN 0.226 8.719 8.280 0.354 0.000 0.524 38 D N -2.099 118.488 120.400 0.311 0.000 2.219 38 D HA -0.257 4.466 4.640 0.139 0.000 0.205 38 D C 1.590 178.051 176.300 0.268 0.000 0.970 38 D CA 2.881 57.005 54.000 0.206 0.000 0.851 38 D CB -0.381 40.502 40.800 0.138 0.000 0.943 38 D HN 0.376 8.910 8.370 0.297 0.014 0.488 39 Y N -1.186 119.287 120.300 0.288 0.000 2.242 39 Y HA -0.336 4.563 4.550 0.581 0.000 0.291 39 Y C 1.435 177.484 175.900 0.248 0.000 1.137 39 Y CA 3.416 61.731 58.100 0.358 0.000 1.181 39 Y CB 0.189 38.803 38.460 0.256 0.000 0.989 39 Y HN 0.002 8.435 8.280 0.478 0.134 0.527 40 H N -1.694 117.574 119.070 0.329 0.000 2.482 40 H HA -0.158 4.537 4.556 0.231 0.000 0.286 40 H C 1.994 177.411 175.328 0.148 0.000 1.017 40 H CA 3.525 59.705 56.048 0.220 0.000 1.322 40 H CB 0.236 30.103 29.762 0.174 0.000 1.426 40 H HN -0.662 7.823 8.280 0.514 0.103 0.546 41 D N -0.598 119.930 120.400 0.213 0.000 2.120 41 D HA -0.181 4.530 4.640 0.119 0.000 0.202 41 D C 1.504 177.822 176.300 0.031 0.000 0.972 41 D CA 2.897 56.965 54.000 0.113 0.000 0.837 41 D CB 0.433 41.294 40.800 0.101 0.000 0.989 41 D HN -0.612 7.793 8.370 0.274 0.129 0.469 42 I N -2.004 118.575 120.570 0.015 0.000 2.206 42 I HA -0.260 3.888 4.170 -0.035 0.000 0.239 42 I C 0.932 177.020 176.117 -0.049 0.000 1.078 42 I CA 2.324 63.603 61.300 -0.034 0.000 1.367 42 I CB 0.587 38.542 38.000 -0.075 0.000 1.078 42 I HN -0.256 7.984 8.210 0.050 0.000 0.413 43 I N -3.555 116.971 120.570 -0.074 0.000 2.130 43 I HA -0.317 3.809 4.170 -0.073 0.000 0.234 43 I C 1.149 177.223 176.117 -0.072 0.000 1.067 43 I CA 1.242 62.487 61.300 -0.091 0.000 1.339 43 I CB 0.319 38.210 38.000 -0.182 0.000 1.073 43 I HN -0.444 7.722 8.210 -0.074 0.000 0.405 44 K N -5.125 115.188 120.400 -0.145 0.000 3.578 44 K HA -0.478 3.544 4.320 -0.729 -0.139 0.270 44 K C -1.868 174.656 176.600 -0.128 0.000 1.003 44 K CA 1.832 57.943 56.287 -0.293 0.000 1.128 44 K CB -1.287 31.138 32.500 -0.125 0.000 1.341 44 K HN -0.550 7.622 8.250 -0.129 0.000 0.499 45 H N -2.124 116.863 119.070 -0.139 0.000 2.380 45 H HA 0.392 4.913 4.556 -0.059 0.000 0.231 45 H C -2.649 172.672 175.328 -0.012 0.000 1.415 45 H CA -2.723 53.285 56.048 -0.066 0.000 1.433 45 H CB 1.046 30.773 29.762 -0.058 0.000 1.544 45 H HN -0.028 8.164 8.280 0.065 0.126 0.503 46 P HA -0.010 4.520 4.420 0.184 0.000 0.271 46 P C -1.372 175.939 177.300 0.019 0.000 1.226 46 P CA -0.087 63.084 63.100 0.119 0.000 0.765 46 P CB 0.368 32.167 31.700 0.164 0.000 0.835 47 M N 3.625 123.227 119.600 0.002 0.000 2.464 47 M HA 0.196 4.648 4.480 -0.047 0.000 0.308 47 M C -1.706 174.543 176.300 -0.085 0.000 1.127 47 M CA -0.580 54.690 55.300 -0.050 0.000 0.913 47 M CB 3.710 36.270 32.600 -0.066 0.000 1.689 47 M HN 0.016 8.318 8.290 0.021 0.000 0.445 48 D N -1.058 119.291 120.400 -0.085 0.000 2.559 48 D HA 0.211 4.774 4.640 -0.127 0.000 0.250 48 D C -1.236 174.990 176.300 -0.122 0.000 1.135 48 D CA -1.478 52.464 54.000 -0.096 0.000 0.955 48 D CB 2.576 43.352 40.800 -0.040 0.000 1.442 48 D HN -0.147 8.182 8.370 -0.068 0.000 0.471 49 L N -0.949 120.174 121.223 -0.166 0.000 2.131 49 L HA -0.330 3.881 4.340 -0.214 0.000 0.210 49 L C 1.533 178.271 176.870 -0.221 0.000 1.092 49 L CA 3.033 57.720 54.840 -0.255 0.000 0.759 49 L CB 0.423 42.222 42.059 -0.434 0.000 0.903 49 L HN 0.098 8.245 8.230 -0.139 0.000 0.435 50 S N -1.479 114.148 115.700 -0.122 0.000 2.383 50 S HA -0.358 4.157 4.470 0.075 0.000 0.229 50 S C 2.040 176.662 174.600 0.037 0.000 1.030 50 S CA 3.729 61.949 58.200 0.035 0.000 1.002 50 S CB -0.288 62.996 63.200 0.140 0.000 0.829 50 S HN -0.449 7.841 8.310 -0.084 -0.031 0.467 51 T N 4.093 118.653 114.554 0.009 0.000 2.857 51 T HA -0.274 4.096 4.350 0.033 0.000 0.266 51 T C 1.623 176.356 174.700 0.054 0.000 1.048 51 T CA 4.247 66.360 62.100 0.021 0.000 1.139 51 T CB -0.024 68.841 68.868 -0.005 0.000 0.874 51 T HN -0.463 7.875 8.240 -0.015 -0.107 0.455 52 V N 1.749 121.692 119.914 0.048 0.000 2.407 52 V HA -0.457 3.807 4.120 0.241 0.000 0.248 52 V C 1.555 177.772 176.094 0.206 0.000 1.055 52 V CA 4.367 66.757 62.300 0.151 0.000 1.049 52 V CB -0.690 31.167 31.823 0.056 0.000 0.662 52 V HN -0.576 7.518 8.190 -0.010 0.090 0.455 53 K N -0.149 120.320 120.400 0.116 0.000 2.057 53 K HA -0.349 4.054 4.320 0.138 0.000 0.207 53 K C 2.078 178.757 176.600 0.133 0.000 1.049 53 K CA 3.511 59.872 56.287 0.124 0.000 0.931 53 K CB -0.323 32.241 32.500 0.108 0.000 0.714 53 K HN -0.184 8.086 8.250 0.055 0.013 0.440 54 R N -1.971 118.598 120.500 0.115 0.000 2.120 54 R HA -0.294 4.099 4.340 0.089 0.000 0.234 54 R C 2.568 178.936 176.300 0.114 0.000 1.123 54 R CA 3.237 59.395 56.100 0.097 0.000 0.975 54 R CB -0.116 30.227 30.300 0.071 0.000 0.866 54 R HN -0.641 7.690 8.270 0.102 0.000 0.446 55 K N -0.353 120.144 120.400 0.161 0.000 2.025 55 K HA -0.255 4.122 4.320 0.095 0.000 0.207 55 K C 2.543 179.313 176.600 0.282 0.000 1.049 55 K CA 3.465 59.867 56.287 0.192 0.000 0.933 55 K CB -0.186 32.442 32.500 0.213 0.000 0.714 55 K HN -0.603 7.641 8.250 0.176 0.112 0.438 56 M N -1.226 118.564 119.600 0.316 0.000 2.229 56 M HA -0.329 4.304 4.480 0.254 0.000 0.264 56 M C 2.512 178.888 176.300 0.127 0.000 1.063 56 M CA 3.619 59.043 55.300 0.207 0.000 1.114 56 M CB -0.238 32.424 32.600 0.104 0.000 1.387 56 M HN -0.387 8.096 8.290 0.322 0.000 0.420 57 E N -2.676 117.592 120.200 0.113 0.000 2.208 57 E HA -0.178 4.212 4.350 0.067 0.000 0.193 57 E C 1.495 178.137 176.600 0.071 0.000 0.988 57 E CA 2.279 58.727 56.400 0.080 0.000 0.828 57 E CB 0.034 29.778 29.700 0.074 0.000 0.763 57 E HN -0.362 7.980 8.360 0.130 0.096 0.478 58 N N -3.832 114.917 118.700 0.082 0.000 2.280 58 N HA 0.072 4.843 4.740 0.052 0.000 0.192 58 N C -0.879 174.673 175.510 0.071 0.000 1.109 58 N CA 0.076 53.164 53.050 0.064 0.000 0.855 58 N CB 1.023 39.542 38.487 0.053 0.000 0.974 58 N HN -0.642 7.664 8.380 0.102 0.135 0.482 59 R N -2.156 118.403 120.500 0.099 0.000 3.531 59 R HA -0.372 4.048 4.340 0.134 0.000 0.280 59 R C -0.704 175.663 176.300 0.111 0.000 1.130 59 R CA 1.226 57.391 56.100 0.109 0.000 0.757 59 R CB -2.017 28.326 30.300 0.073 0.000 1.218 59 R HN -0.259 7.878 8.270 0.115 0.201 0.454 60 D N -1.597 118.872 120.400 0.115 0.000 2.219 60 D HA -0.165 4.485 4.640 0.016 0.000 0.205 60 D C -0.032 176.278 176.300 0.017 0.000 0.970 60 D CA 2.540 56.554 54.000 0.024 0.000 0.851 60 D CB 0.385 41.148 40.800 -0.063 0.000 0.943 60 D HN 0.344 8.673 8.370 0.149 0.130 0.488 61 Y N -1.652 118.701 120.300 0.089 0.000 2.882 61 Y HA 0.183 4.797 4.550 0.106 0.000 0.361 61 Y C 0.304 176.257 175.900 0.088 0.000 1.058 61 Y CA -1.630 56.536 58.100 0.110 0.000 1.575 61 Y CB -1.713 36.851 38.460 0.174 0.000 1.383 61 Y HN -0.621 7.887 8.280 0.421 0.024 0.515 62 R N 0.711 121.329 120.500 0.196 0.000 2.480 62 R HA -0.358 4.049 4.340 0.111 0.000 0.223 62 R C -0.380 175.991 176.300 0.119 0.000 1.355 62 R CA 1.526 57.702 56.100 0.128 0.000 1.345 62 R CB -1.773 28.580 30.300 0.088 0.000 0.752 62 R HN 0.377 8.658 8.270 0.154 0.081 0.503 63 D N -3.029 117.467 120.400 0.160 0.000 2.683 63 D HA 0.056 4.750 4.640 0.089 0.000 0.246 63 D C -1.334 175.065 176.300 0.165 0.000 1.238 63 D CA -0.157 53.922 54.000 0.133 0.000 0.759 63 D CB 2.533 43.410 40.800 0.128 0.000 1.349 63 D HN 0.025 8.384 8.370 0.230 0.149 0.426 64 A N 1.448 124.339 122.820 0.119 0.000 1.970 64 A HA -0.092 4.316 4.320 0.147 0.000 0.216 64 A C 1.376 179.112 177.584 0.253 0.000 1.170 64 A CA 3.060 55.187 52.037 0.151 0.000 0.645 64 A CB 0.403 19.439 19.000 0.061 0.000 0.816 64 A HN 0.410 8.608 8.150 0.080 0.000 0.447 65 Q N -1.556 118.363 119.800 0.198 0.000 2.135 65 Q HA -0.383 4.109 4.340 0.255 0.000 0.204 65 Q C 2.301 178.441 176.000 0.234 0.000 0.981 65 Q CA 4.022 59.952 55.803 0.211 0.000 0.856 65 Q CB -0.491 28.332 28.738 0.141 0.000 0.902 65 Q HN 0.350 8.706 8.270 0.144 0.000 0.425 66 E N -0.814 119.543 120.200 0.261 0.000 2.106 66 E HA -0.289 4.183 4.350 0.204 0.000 0.192 66 E C 2.233 179.095 176.600 0.436 0.000 0.984 66 E CA 2.937 59.518 56.400 0.302 0.000 0.806 66 E CB -0.474 29.421 29.700 0.324 0.000 0.750 66 E HN -0.023 8.471 8.360 0.246 0.013 0.458 67 F N 0.715 120.852 119.950 0.312 0.000 2.146 67 F HA -0.294 4.417 4.527 0.307 0.000 0.298 67 F C 1.059 176.976 175.800 0.194 0.000 1.096 67 F CA 3.262 61.348 58.000 0.143 0.000 1.275 67 F CB 0.176 39.083 39.000 -0.155 0.000 1.008 67 F HN -0.841 7.671 8.300 0.496 0.085 0.480 68 A N -1.691 121.351 122.820 0.370 0.000 1.933 68 A HA -0.396 4.164 4.320 0.400 0.000 0.218 68 A C 1.625 179.275 177.584 0.110 0.000 1.175 68 A CA 3.064 55.276 52.037 0.292 0.000 0.628 68 A CB -1.113 18.074 19.000 0.311 0.000 0.814 68 A HN 0.323 8.742 8.150 0.450 0.000 0.444 69 A N -2.158 120.730 122.820 0.115 0.000 1.930 69 A HA -0.307 4.039 4.320 0.042 0.000 0.217 69 A C 1.936 179.527 177.584 0.013 0.000 1.175 69 A CA 3.051 55.124 52.037 0.060 0.000 0.627 69 A CB -0.759 18.287 19.000 0.076 0.000 0.815 69 A HN -0.237 8.007 8.150 0.175 0.012 0.443 70 D N -1.256 119.144 120.400 0.000 0.000 2.144 70 D HA -0.178 4.444 4.640 -0.029 0.000 0.200 70 D C 2.228 178.440 176.300 -0.148 0.000 0.978 70 D CA 3.642 57.608 54.000 -0.058 0.000 0.833 70 D CB 0.134 40.917 40.800 -0.029 0.000 0.961 70 D HN -0.637 7.659 8.370 0.049 0.103 0.470 71 V N 0.281 120.066 119.914 -0.215 0.000 2.358 71 V HA -0.441 3.489 4.120 -0.316 0.000 0.246 71 V C 1.643 177.751 176.094 0.024 0.000 1.047 71 V CA 3.562 65.729 62.300 -0.223 0.000 1.035 71 V CB -0.487 31.103 31.823 -0.388 0.000 0.658 71 V HN -0.382 7.592 8.190 -0.219 0.084 0.452 72 R N -0.469 120.040 120.500 0.015 0.000 2.096 72 R HA -0.312 4.075 4.340 0.078 0.000 0.235 72 R C 2.543 178.859 176.300 0.028 0.000 1.127 72 R CA 3.594 59.719 56.100 0.042 0.000 0.968 72 R CB -0.164 30.133 30.300 -0.005 0.000 0.861 72 R HN -0.446 7.810 8.270 -0.023 0.000 0.440 73 L N -0.153 121.058 121.223 -0.020 0.000 2.056 73 L HA -0.266 4.060 4.340 -0.025 0.000 0.207 73 L C 1.391 178.220 176.870 -0.067 0.000 1.078 73 L CA 3.310 58.129 54.840 -0.035 0.000 0.749 73 L CB 0.049 42.087 42.059 -0.035 0.000 0.901 73 L HN -0.522 7.672 8.230 -0.031 0.017 0.433 74 M N -0.467 119.045 119.600 -0.146 0.000 2.117 74 M HA -0.441 3.915 4.480 -0.207 0.000 0.262 74 M C 2.190 178.285 176.300 -0.342 0.000 1.065 74 M CA 4.065 59.195 55.300 -0.283 0.000 1.114 74 M CB -0.205 32.122 32.600 -0.455 0.000 1.361 74 M HN -0.694 7.509 8.290 -0.145 0.000 0.408 75 F N -1.943 117.870 119.950 -0.227 0.000 2.186 75 F HA -0.316 4.053 4.527 -0.264 0.000 0.299 75 F C 2.208 177.992 175.800 -0.026 0.000 1.090 75 F CA 3.934 61.827 58.000 -0.177 0.000 1.307 75 F CB -0.412 38.492 39.000 -0.160 0.000 1.019 75 F HN -0.185 8.063 8.300 -0.087 0.000 0.489 76 S N -0.853 114.920 115.700 0.122 0.000 2.406 76 S HA -0.335 4.214 4.470 0.131 0.000 0.228 76 S C 2.210 176.854 174.600 0.074 0.000 1.020 76 S CA 3.083 61.337 58.200 0.091 0.000 0.965 76 S CB -0.366 62.848 63.200 0.023 0.000 0.798 76 S HN -0.042 8.318 8.310 0.084 0.000 0.488 77 N N 2.255 120.964 118.700 0.014 0.000 2.142 77 N HA -0.215 4.527 4.740 0.002 0.000 0.186 77 N C 2.247 177.773 175.510 0.027 0.000 1.023 77 N CA 3.142 56.189 53.050 -0.006 0.000 0.852 77 N CB -0.555 37.900 38.487 -0.054 0.000 0.998 77 N HN -0.089 8.170 8.380 -0.018 0.109 0.424 78 C N 0.082 119.383 119.300 0.002 0.000 2.440 78 C HA -0.368 4.105 4.460 0.021 0.000 0.278 78 C C 1.304 176.350 174.990 0.093 0.000 1.295 78 C CA 4.830 63.862 59.018 0.023 0.000 1.738 78 C CB -0.514 27.196 27.740 -0.049 0.000 1.987 78 C HN -0.439 7.762 8.230 -0.047 0.000 0.492 79 Y N 0.289 120.616 120.300 0.045 0.000 2.163 79 Y HA -0.328 4.349 4.550 0.056 -0.094 0.288 79 Y C 1.960 177.884 175.900 0.039 0.000 1.136 79 Y CA 3.704 61.830 58.100 0.045 0.000 1.147 79 Y CB -0.038 38.437 38.460 0.025 0.000 0.987 79 Y HN -0.614 7.806 8.280 0.235 0.000 0.509 80 K N -2.764 117.754 120.400 0.197 0.000 2.097 80 K HA -0.371 3.997 4.320 0.079 0.000 0.206 80 K C 1.684 178.332 176.600 0.079 0.000 1.049 80 K CA 2.941 59.288 56.287 0.100 0.000 0.933 80 K CB 0.022 32.553 32.500 0.051 0.000 0.717 80 K HN -0.479 7.883 8.250 0.187 0.000 0.442 81 Y N -1.181 119.102 120.300 -0.029 0.000 2.130 81 Y HA -0.271 4.231 4.550 -0.079 0.000 0.287 81 Y C 0.029 175.919 175.900 -0.016 0.000 1.124 81 Y CA 2.420 60.484 58.100 -0.059 0.000 1.118 81 Y CB 0.920 39.316 38.460 -0.107 0.000 0.994 81 Y HN -0.229 8.090 8.280 0.219 0.092 0.497 82 N N -2.347 116.500 118.700 0.246 0.000 2.372 82 N HA 0.436 5.213 4.740 0.062 0.000 0.285 82 N C -2.944 172.600 175.510 0.057 0.000 1.008 82 N CA -2.624 50.509 53.050 0.139 0.000 0.880 82 N CB 1.185 39.801 38.487 0.216 0.000 1.239 82 N HN -0.370 8.184 8.380 0.291 0.000 0.484 83 P HA 0.242 4.706 4.420 0.073 0.000 0.271 83 P C -2.146 175.142 177.300 -0.021 0.000 1.233 83 P CA -1.366 61.745 63.100 0.017 0.000 0.789 83 P CB -0.091 31.602 31.700 -0.011 0.000 0.951 84 P HA 0.013 4.376 4.420 -0.094 0.000 0.274 84 P C -1.648 175.638 177.300 -0.023 0.000 1.291 84 P CA 0.618 63.706 63.100 -0.019 0.000 0.815 84 P CB -0.299 31.447 31.700 0.076 0.000 0.897 85 D N 1.694 122.071 120.400 -0.039 0.000 3.531 85 D HA -0.028 4.607 4.640 -0.008 0.000 0.443 85 D C -1.182 175.128 176.300 0.016 0.000 0.722 85 D CA 0.993 54.970 54.000 -0.038 0.000 0.931 85 D CB 0.654 41.392 40.800 -0.103 0.000 1.666 85 D HN 0.381 8.730 8.370 -0.035 0.000 0.244 86 H N -0.525 118.534 119.070 -0.017 0.000 2.858 86 H HA 0.315 4.869 4.556 -0.003 0.000 0.318 86 H C 0.022 175.335 175.328 -0.026 0.000 1.419 86 H CA -1.623 54.418 56.048 -0.013 0.000 1.373 86 H CB 1.748 31.506 29.762 -0.006 0.000 1.915 86 H HN -0.495 7.833 8.280 0.079 0.000 0.704 87 D N 0.552 120.986 120.400 0.056 0.000 2.194 87 D HA -0.073 4.570 4.640 0.005 0.000 0.204 87 D C 1.857 178.127 176.300 -0.050 0.000 0.964 87 D CA 2.315 56.307 54.000 -0.013 0.000 0.846 87 D CB 0.291 41.066 40.800 -0.042 0.000 0.962 87 D HN 0.386 8.723 8.370 -0.055 0.000 0.490 88 V N -0.631 119.253 119.914 -0.052 0.000 2.261 88 V HA -0.464 3.541 4.120 -0.192 0.000 0.246 88 V C 1.736 177.812 176.094 -0.031 0.000 1.047 88 V CA 3.583 65.833 62.300 -0.084 0.000 1.015 88 V CB 0.134 31.940 31.823 -0.029 0.000 0.642 88 V HN -0.004 8.148 8.190 -0.035 0.017 0.446 89 V N -1.559 118.342 119.914 -0.021 0.000 2.343 89 V HA -0.518 3.519 4.120 -0.138 0.000 0.247 89 V C 1.497 177.520 176.094 -0.119 0.000 1.051 89 V CA 3.953 66.180 62.300 -0.122 0.000 1.036 89 V CB -0.674 31.030 31.823 -0.199 0.000 0.654 89 V HN -0.296 7.912 8.190 0.030 0.000 0.451 90 A N -0.790 121.986 122.820 -0.073 0.000 1.972 90 A HA -0.353 3.929 4.320 -0.063 0.000 0.219 90 A C 1.830 179.343 177.584 -0.118 0.000 1.169 90 A CA 2.928 54.922 52.037 -0.071 0.000 0.635 90 A CB -0.825 18.151 19.000 -0.040 0.000 0.810 90 A HN -0.628 7.496 8.150 -0.042 0.000 0.446 91 M N -2.542 116.975 119.600 -0.138 0.000 2.159 91 M HA -0.383 3.792 4.480 -0.507 0.000 0.263 91 M C 1.850 178.067 176.300 -0.139 0.000 1.063 91 M CA 3.745 58.877 55.300 -0.280 0.000 1.110 91 M CB -0.023 32.421 32.600 -0.260 0.000 1.374 91 M HN -0.179 7.929 8.290 -0.102 0.120 0.411 92 A N -1.413 121.484 122.820 0.129 0.000 1.897 92 A HA -0.352 4.308 4.320 0.567 0.000 0.215 92 A C 1.503 179.196 177.584 0.181 0.000 1.181 92 A CA 2.998 55.240 52.037 0.342 0.000 0.620 92 A CB -0.892 18.266 19.000 0.263 0.000 0.821 92 A HN -0.640 7.456 8.150 0.093 0.110 0.443 93 R N -1.698 118.821 120.500 0.033 0.000 2.120 93 R HA -0.336 4.007 4.340 0.004 0.000 0.234 93 R C 2.271 178.519 176.300 -0.086 0.000 1.123 93 R CA 3.349 59.443 56.100 -0.010 0.000 0.975 93 R CB -0.112 30.197 30.300 0.015 0.000 0.866 93 R HN -0.395 7.875 8.270 -0.001 0.000 0.446 94 K N -1.507 118.807 120.400 -0.144 0.000 2.097 94 K HA -0.234 4.016 4.320 -0.117 0.000 0.205 94 K C 2.362 178.868 176.600 -0.158 0.000 1.050 94 K CA 3.210 59.386 56.287 -0.186 0.000 0.938 94 K CB -0.252 32.032 32.500 -0.359 0.000 0.718 94 K HN -0.568 7.566 8.250 -0.168 0.016 0.442 95 L N -0.714 120.428 121.223 -0.135 0.000 2.179 95 L HA -0.286 4.010 4.340 -0.075 0.000 0.208 95 L C 1.691 178.489 176.870 -0.119 0.000 1.096 95 L CA 2.869 57.681 54.840 -0.046 0.000 0.779 95 L CB 0.061 42.219 42.059 0.166 0.000 0.922 95 L HN -0.645 7.403 8.230 -0.120 0.109 0.443 96 Q N -0.322 119.298 119.800 -0.300 0.000 2.124 96 Q HA -0.416 3.553 4.340 -0.618 0.000 0.202 96 Q C 2.490 178.390 176.000 -0.165 0.000 0.977 96 Q CA 3.709 59.257 55.803 -0.424 0.000 0.850 96 Q CB -0.371 28.086 28.738 -0.469 0.000 0.901 96 Q HN -0.062 7.973 8.270 -0.241 0.090 0.429 97 D N -0.806 119.519 120.400 -0.124 0.000 2.117 97 D HA -0.184 4.371 4.640 -0.141 0.000 0.198 97 D C 2.498 178.773 176.300 -0.041 0.000 0.982 97 D CA 3.442 57.376 54.000 -0.110 0.000 0.828 97 D CB -0.158 40.574 40.800 -0.112 0.000 0.967 97 D HN -0.665 7.616 8.370 -0.132 0.010 0.464 98 V N -0.081 119.861 119.914 0.046 0.000 2.427 98 V HA -0.399 3.864 4.120 0.238 0.000 0.248 98 V C 1.700 177.948 176.094 0.256 0.000 1.051 98 V CA 3.869 66.279 62.300 0.184 0.000 1.048 98 V CB -0.015 31.914 31.823 0.176 0.000 0.666 98 V HN -0.831 7.282 8.190 0.003 0.079 0.456 99 F N 0.608 120.579 119.950 0.035 0.000 2.171 99 F HA -0.413 4.188 4.527 0.124 0.000 0.300 99 F C 1.623 177.463 175.800 0.068 0.000 1.090 99 F CA 3.391 61.419 58.000 0.047 0.000 1.293 99 F CB 0.132 39.095 39.000 -0.062 0.000 1.013 99 F HN -0.091 8.343 8.300 0.224 0.000 0.486 100 E N -0.350 119.889 120.200 0.065 0.000 2.077 100 E HA -0.407 3.925 4.350 -0.030 0.000 0.193 100 E C 2.642 179.333 176.600 0.152 0.000 0.989 100 E CA 3.163 59.577 56.400 0.024 0.000 0.800 100 E CB -0.238 29.441 29.700 -0.034 0.000 0.746 100 E HN -0.471 7.939 8.360 0.083 0.000 0.452 101 F N -1.243 118.719 119.950 0.020 0.000 2.186 101 F HA -0.195 4.345 4.527 0.021 0.000 0.299 101 F C 2.389 178.199 175.800 0.017 0.000 1.090 101 F CA 1.687 59.703 58.000 0.027 0.000 1.307 101 F CB -0.172 38.856 39.000 0.047 0.000 1.019 101 F HN -0.673 7.664 8.300 0.213 0.091 0.489 102 R N -1.700 118.908 120.500 0.181 0.000 2.119 102 R HA -0.245 4.120 4.340 0.042 0.000 0.222 102 R C 2.365 178.667 176.300 0.004 0.000 1.088 102 R CA 0.736 56.873 56.100 0.061 0.000 0.984 102 R CB -0.943 29.391 30.300 0.056 0.000 0.884 102 R HN -0.438 7.851 8.270 0.198 0.100 0.447 103 Y N 0.180 120.363 120.300 -0.196 0.000 2.333 103 Y HA -0.310 4.084 4.550 -0.259 0.000 0.290 103 Y C 1.227 177.061 175.900 -0.110 0.000 1.144 103 Y CA 2.489 60.459 58.100 -0.218 0.000 1.228 103 Y CB -0.336 37.972 38.460 -0.254 0.000 0.985 103 Y HN -0.095 8.120 8.280 0.040 0.089 0.542 104 A N -2.207 120.632 122.820 0.031 0.000 1.968 104 A HA -0.156 4.150 4.320 -0.024 0.000 0.217 104 A C 0.757 178.292 177.584 -0.081 0.000 1.169 104 A CA 2.027 54.057 52.037 -0.011 0.000 0.638 104 A CB -0.200 18.836 19.000 0.060 0.000 0.812 104 A HN -0.218 7.855 8.150 0.099 0.136 0.446 105 K N -4.077 116.270 120.400 -0.088 0.000 2.426 105 K HA -0.057 4.202 4.320 -0.102 0.000 0.193 105 K C 0.889 177.381 176.600 -0.180 0.000 1.028 105 K CA 0.744 56.964 56.287 -0.111 0.000 1.047 105 K CB 0.257 32.708 32.500 -0.082 0.000 0.821 105 K HN -0.618 7.485 8.250 -0.057 0.113 0.513 106 M N -0.151 119.312 119.600 -0.229 0.000 2.065 106 M HA -0.204 4.064 4.480 -0.353 0.000 0.259 106 M C -2.250 173.840 176.300 -0.349 0.000 1.069 106 M CA 3.400 58.504 55.300 -0.328 0.000 1.110 106 M CB -1.277 31.083 32.600 -0.400 0.000 1.328 106 M HN -0.801 7.188 8.290 -0.205 0.178 0.405 107 P HA -0.075 4.215 4.420 -0.218 0.000 0.265 107 P C -1.611 175.567 177.300 -0.203 0.000 1.187 107 P CA -0.199 62.766 63.100 -0.224 0.000 0.766 107 P CB 0.044 31.636 31.700 -0.179 0.000 0.820 108 D N 0.000 120.297 120.400 -0.171 0.000 6.856 108 D HA 0.000 4.544 4.640 -0.160 0.000 0.175 108 D CA 0.000 53.916 54.000 -0.140 0.000 0.868 108 D CB 0.000 40.744 40.800 -0.094 0.000 0.688 108 D HN 0.000 8.278 8.370 -0.154 0.000 0.683