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 2b3i_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASVQIKMGTD KYAPLYEPKA LSISAGDTVE FVMNKVGPHN VIFDKVPAGE DATA SEQUENCE SAPALSNTKL AIAPGSFYSV TLGTPGTYSF YCTPHRGAGM VGTITVE 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 A HA 0.000 4.312 4.320 -0.013 0.000 0.244 1 A C 0.000 177.573 177.584 -0.019 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 S N -0.136 115.551 115.700 -0.022 0.000 3.516 2 S HA -0.308 4.260 4.470 -0.023 -0.112 0.562 2 S C -0.487 174.089 174.600 -0.040 0.000 0.655 2 S CA 0.805 58.990 58.200 -0.025 0.000 1.400 2 S CB -0.554 62.636 63.200 -0.016 0.000 0.946 2 S HN 0.021 8.318 8.310 -0.021 0.000 0.871 3 V N 0.093 119.970 119.914 -0.061 0.000 3.158 3 V HA 0.531 4.607 4.120 -0.073 0.000 0.315 3 V C -1.543 174.466 176.094 -0.142 0.000 1.148 3 V CA -2.194 60.051 62.300 -0.090 0.000 1.042 3 V CB 3.529 35.297 31.823 -0.092 0.000 1.101 3 V HN 0.274 8.428 8.190 -0.061 0.000 0.448 4 Q N -1.642 118.045 119.800 -0.187 0.000 2.379 4 Q HA 0.375 4.673 4.340 -0.347 -0.167 0.278 4 Q C -1.494 174.284 176.000 -0.369 0.000 1.068 4 Q CA -1.531 54.107 55.803 -0.274 0.000 0.816 4 Q CB 3.706 32.349 28.738 -0.159 0.000 1.387 4 Q HN 0.010 8.185 8.270 -0.157 0.000 0.413 5 I N 3.325 123.513 120.570 -0.638 0.000 2.330 5 I HA 0.150 4.227 4.170 -0.330 -0.105 0.286 5 I C -0.950 175.036 176.117 -0.218 0.000 1.025 5 I CA -2.166 58.802 61.300 -0.552 0.000 1.197 5 I CB -0.015 37.284 38.000 -1.169 0.000 1.358 5 I HN 1.066 8.617 8.210 -0.852 0.147 0.467 6 K N 8.355 128.699 120.400 -0.093 0.000 2.258 6 K HA 0.402 4.897 4.320 -0.076 -0.221 0.284 6 K C -0.924 175.645 176.600 -0.051 0.000 1.051 6 K CA -0.755 55.494 56.287 -0.064 0.000 0.923 6 K CB 1.877 34.340 32.500 -0.062 0.000 1.046 6 K HN 1.026 9.140 8.250 -0.078 0.090 0.474 7 M N 4.620 124.114 119.600 -0.176 0.000 2.080 7 M HA 0.076 4.375 4.480 -0.302 0.000 0.350 7 M C -0.734 175.291 176.300 -0.459 0.000 1.143 7 M CA -1.147 53.906 55.300 -0.411 0.000 1.064 7 M CB -0.224 31.944 32.600 -0.719 0.000 1.429 7 M HN 0.477 8.657 8.290 -0.183 0.000 0.418 8 G N 4.121 112.780 108.800 -0.234 0.000 2.742 8 G HA2 -0.214 3.923 3.960 -0.110 0.000 0.686 8 G HA3 -0.214 3.815 3.960 -0.150 -0.159 0.686 8 G C -1.846 173.004 174.900 -0.083 0.000 1.220 8 G CA -0.460 44.556 45.100 -0.141 0.000 0.783 8 G HN 0.477 8.571 8.290 -0.169 0.094 0.646 9 T N -1.364 113.162 114.554 -0.047 0.000 2.952 9 T HA 0.332 4.672 4.350 -0.016 0.000 0.286 9 T C 0.124 174.833 174.700 0.014 0.000 1.024 9 T CA -2.630 59.464 62.100 -0.011 0.000 1.029 9 T CB 2.563 71.435 68.868 0.006 0.000 1.094 9 T HN 0.398 8.500 8.240 -0.047 0.110 0.515 10 D N 0.248 120.667 120.400 0.030 0.000 2.351 10 D HA -0.270 4.410 4.640 0.067 0.000 0.216 10 D C 0.377 176.745 176.300 0.114 0.000 0.968 10 D CA 2.508 56.546 54.000 0.064 0.000 0.899 10 D CB -0.095 40.731 40.800 0.044 0.000 0.907 10 D HN 0.537 8.919 8.370 0.020 0.000 0.514 11 K N -2.507 117.948 120.400 0.092 0.000 2.862 11 K HA -0.091 4.289 4.320 0.100 0.000 0.229 11 K C -0.415 176.297 176.600 0.186 0.000 1.107 11 K CA -0.569 55.781 56.287 0.106 0.000 1.222 11 K CB -2.111 30.424 32.500 0.057 0.000 1.067 11 K HN -0.446 7.779 8.250 0.059 0.060 0.464 12 Y N -3.912 116.380 120.300 -0.014 0.000 3.662 12 Y HA -0.448 4.093 4.550 -0.014 0.000 0.213 12 Y C -1.246 174.636 175.900 -0.030 0.000 1.133 12 Y CA 1.485 59.575 58.100 -0.017 0.000 1.463 12 Y CB -2.894 35.559 38.460 -0.011 0.000 1.423 12 Y HN -0.652 7.715 8.280 0.320 0.105 0.616 13 A N 0.038 122.887 122.820 0.048 0.000 2.258 13 A HA 0.390 4.708 4.320 -0.003 0.000 0.316 13 A C -2.558 174.982 177.584 -0.073 0.000 1.279 13 A CA -2.525 49.509 52.037 -0.005 0.000 0.876 13 A CB 0.965 19.976 19.000 0.017 0.000 1.170 13 A HN -0.694 7.453 8.150 0.051 0.033 0.520 14 P HA 0.083 4.389 4.420 -0.191 0.000 0.271 14 P C -2.084 175.122 177.300 -0.156 0.000 1.380 14 P CA -0.106 62.834 63.100 -0.267 0.000 0.992 14 P CB -1.584 29.672 31.700 -0.740 0.000 1.230 15 L N -1.737 119.428 121.223 -0.096 0.000 2.540 15 L HA 0.426 4.755 4.340 -0.019 0.000 0.256 15 L C -2.032 174.825 176.870 -0.022 0.000 1.001 15 L CA -1.808 53.015 54.840 -0.028 0.000 0.843 15 L CB 2.942 45.017 42.059 0.026 0.000 1.436 15 L HN -0.742 7.430 8.230 -0.098 0.000 0.410 16 Y N 0.458 120.826 120.300 0.114 0.000 2.335 16 Y HA 0.213 4.946 4.550 0.108 -0.119 0.331 16 Y C -0.312 175.644 175.900 0.093 0.000 1.094 16 Y CA 0.931 59.119 58.100 0.147 0.000 1.253 16 Y CB 0.636 39.285 38.460 0.315 0.000 1.203 16 Y HN 0.506 8.959 8.280 0.288 0.000 0.508 17 E N 3.476 123.817 120.200 0.234 0.000 2.275 17 E HA 0.508 5.058 4.350 0.130 -0.122 0.270 17 E C -2.503 174.134 176.600 0.062 0.000 0.882 17 E CA -4.084 52.387 56.400 0.117 0.000 0.758 17 E CB 3.820 33.552 29.700 0.053 0.000 1.195 17 E HN 1.007 9.502 8.360 0.225 0.000 0.419 18 P HA 0.247 4.703 4.420 0.059 0.000 0.280 18 P C -0.476 176.891 177.300 0.111 0.000 1.244 18 P CA -0.280 62.855 63.100 0.060 0.000 0.784 18 P CB 1.480 33.197 31.700 0.029 0.000 0.913 19 K N 0.666 121.131 120.400 0.108 0.000 2.163 19 K HA -0.432 4.119 4.320 0.172 -0.127 0.210 19 K C -0.009 176.640 176.600 0.082 0.000 1.048 19 K CA 3.074 59.428 56.287 0.111 0.000 0.928 19 K CB 0.305 32.848 32.500 0.071 0.000 0.716 19 K HN 0.240 8.541 8.250 0.085 0.000 0.459 20 A N -5.551 117.311 122.820 0.069 0.000 2.401 20 A HA 0.223 4.723 4.320 0.071 -0.137 0.310 20 A C -1.601 176.023 177.584 0.065 0.000 1.075 20 A CA -1.431 50.644 52.037 0.062 0.000 0.746 20 A CB 2.228 21.249 19.000 0.036 0.000 1.277 20 A HN -0.581 7.599 8.150 0.060 0.006 0.425 21 L N 2.137 123.407 121.223 0.079 0.000 2.445 21 L HA 0.483 4.839 4.340 0.025 0.000 0.262 21 L C -2.427 174.472 176.870 0.049 0.000 0.974 21 L CA -0.670 54.197 54.840 0.046 0.000 0.822 21 L CB 3.700 45.768 42.059 0.015 0.000 1.339 21 L HN 0.085 8.379 8.230 0.107 0.000 0.409 22 S N 4.093 119.808 115.700 0.025 0.000 2.526 22 S HA 0.357 5.044 4.470 0.045 -0.190 0.293 22 S C -1.474 173.131 174.600 0.008 0.000 1.092 22 S CA -1.840 56.377 58.200 0.028 0.000 0.980 22 S CB 1.083 64.300 63.200 0.028 0.000 1.048 22 S HN -0.006 8.311 8.310 0.012 0.000 0.483 23 I N -0.740 119.835 120.570 0.008 0.000 3.434 23 I HA 0.572 4.738 4.170 -0.006 0.000 0.317 23 I C -2.397 173.722 176.117 0.002 0.000 1.230 23 I CA -1.770 59.527 61.300 -0.005 0.000 0.918 23 I CB 3.602 41.588 38.000 -0.024 0.000 1.337 23 I HN 0.951 9.052 8.210 0.021 0.121 0.482 24 S N -0.201 115.496 115.700 -0.004 0.000 2.747 24 S HA 0.254 4.686 4.470 0.010 0.045 0.300 24 S C -0.839 173.760 174.600 -0.002 0.000 1.121 24 S CA -1.559 56.642 58.200 0.002 0.000 0.995 24 S CB 1.881 65.082 63.200 0.002 0.000 1.113 24 S HN -0.493 8.215 8.310 -0.010 -0.404 0.547 25 A N 0.665 123.488 122.820 0.006 0.000 2.475 25 A HA -0.141 4.180 4.320 0.002 0.000 0.293 25 A C 0.306 177.889 177.584 -0.002 0.000 1.252 25 A CA 1.188 53.228 52.037 0.005 0.000 0.920 25 A CB -1.901 17.109 19.000 0.016 0.000 1.125 25 A HN 0.485 8.584 8.150 0.011 0.058 0.528 26 G N 4.302 113.095 108.800 -0.013 0.000 2.227 26 G HA2 -0.235 3.814 3.960 -0.012 0.000 0.168 26 G HA3 -0.235 3.721 3.960 -0.006 0.000 0.168 26 G C -0.947 173.944 174.900 -0.015 0.000 1.006 26 G CA -0.415 44.678 45.100 -0.012 0.000 0.684 26 G HN -0.085 8.191 8.290 -0.023 0.000 0.489 27 D N 1.426 121.813 120.400 -0.021 0.000 2.414 27 D HA 0.192 4.823 4.640 -0.014 0.000 0.251 27 D C -1.193 175.093 176.300 -0.024 0.000 1.252 27 D CA 0.835 54.822 54.000 -0.021 0.000 0.999 27 D CB 1.034 41.820 40.800 -0.024 0.000 1.093 27 D HN -0.315 8.041 8.370 -0.024 0.000 0.515 28 T N -0.646 113.897 114.554 -0.017 0.000 2.908 28 T HA 0.352 4.818 4.350 0.001 -0.115 0.290 28 T C -1.369 173.323 174.700 -0.014 0.000 1.034 28 T CA -0.702 61.396 62.100 -0.003 0.000 1.010 28 T CB 2.508 71.385 68.868 0.013 0.000 1.068 28 T HN -0.202 8.027 8.240 -0.018 0.000 0.481 29 V N 2.983 122.910 119.914 0.022 0.000 2.398 29 V HA 0.352 4.545 4.120 -0.116 -0.143 0.282 29 V C -1.152 174.959 176.094 0.028 0.000 1.014 29 V CA -1.603 60.677 62.300 -0.035 0.000 0.838 29 V CB 0.235 32.049 31.823 -0.016 0.000 1.018 29 V HN 0.616 8.852 8.190 0.075 0.000 0.432 30 E N 7.612 127.753 120.200 -0.098 0.000 2.351 30 E HA 0.150 4.622 4.350 0.204 0.000 0.255 30 E C -1.457 174.980 176.600 -0.271 0.000 1.188 30 E CA -0.572 55.826 56.400 -0.005 0.000 0.940 30 E CB 2.866 32.554 29.700 -0.021 0.000 1.094 30 E HN 1.013 9.169 8.360 -0.139 0.121 0.474 31 F N -1.734 118.134 119.950 -0.137 0.000 2.653 31 F HA 0.325 5.051 4.527 -0.131 -0.277 0.327 31 F C -1.605 174.149 175.800 -0.075 0.000 1.195 31 F CA -0.618 57.282 58.000 -0.167 0.000 0.993 31 F CB 3.551 42.338 39.000 -0.355 0.000 1.259 31 F HN -0.198 8.196 8.300 0.157 0.000 0.478 32 V N 1.600 121.552 119.914 0.063 0.000 2.823 32 V HA 0.394 4.651 4.120 0.063 -0.098 0.312 32 V C -2.200 173.896 176.094 0.002 0.000 1.072 32 V CA -2.581 59.739 62.300 0.034 0.000 0.937 32 V CB 4.984 36.793 31.823 -0.024 0.000 1.013 32 V HN 0.644 8.723 8.190 -0.018 0.101 0.430 33 M N 6.209 125.782 119.600 -0.045 0.000 2.077 33 M HA 0.054 4.392 4.480 -0.237 0.000 0.348 33 M C -1.043 175.173 176.300 -0.140 0.000 1.252 33 M CA 0.576 55.795 55.300 -0.136 0.000 1.096 33 M CB 0.347 32.893 32.600 -0.091 0.000 1.568 33 M HN 0.234 8.479 8.290 -0.076 0.000 0.456 34 N N 6.262 124.849 118.700 -0.188 0.000 2.081 34 N HA -0.039 4.648 4.740 -0.089 0.000 0.191 34 N C -0.323 175.130 175.510 -0.095 0.000 1.053 34 N CA 2.134 55.111 53.050 -0.122 0.000 0.846 34 N CB 1.114 39.529 38.487 -0.120 0.000 1.032 34 N HN 0.420 8.519 8.380 -0.284 0.111 0.431 35 K N -5.027 115.318 120.400 -0.093 0.000 2.670 35 K HA 0.182 4.481 4.320 -0.035 0.000 0.289 35 K C -1.947 174.688 176.600 0.058 0.000 1.045 35 K CA -0.412 55.835 56.287 -0.067 0.000 0.834 35 K CB 1.369 33.759 32.500 -0.183 0.000 1.531 35 K HN -0.426 7.741 8.250 -0.138 0.000 0.376 36 V N -3.740 116.103 119.914 -0.119 0.000 6.104 36 V HA -0.325 3.674 4.120 -0.202 0.000 0.260 36 V C -1.681 174.392 176.094 -0.035 0.000 0.610 36 V CA 0.770 62.986 62.300 -0.140 0.000 0.645 36 V CB -1.476 30.199 31.823 -0.246 0.000 0.494 36 V HN 0.421 8.453 8.190 -0.262 0.000 0.545 37 G N 1.105 109.891 108.800 -0.023 0.000 2.642 37 G HA2 0.411 3.889 3.960 -0.803 0.000 0.291 37 G HA3 0.411 4.373 3.960 0.003 0.000 0.291 37 G C -1.835 173.000 174.900 -0.108 0.000 1.345 37 G CA -1.566 43.431 45.100 -0.171 0.000 1.043 37 G HN -0.380 7.900 8.290 -0.015 0.000 0.528 38 P HA 0.049 4.453 4.420 -0.027 0.000 0.277 38 P C -1.582 175.540 177.300 -0.298 0.000 1.276 38 P CA -0.461 62.568 63.100 -0.117 0.000 0.788 38 P CB 1.391 33.067 31.700 -0.040 0.000 1.114 39 H N -4.799 114.373 119.070 0.170 0.000 3.043 39 H HA 0.497 5.112 4.556 0.099 0.000 0.302 39 H C -1.094 174.357 175.328 0.205 0.000 1.506 39 H CA -0.846 55.322 56.048 0.201 0.000 1.282 39 H CB 4.840 34.765 29.762 0.272 0.000 1.914 39 H HN -0.144 8.320 8.280 0.306 0.000 0.625 40 N N -3.250 115.529 118.700 0.132 0.000 3.405 40 N HA 0.018 4.457 4.740 -0.502 0.000 0.292 40 N C -2.236 173.019 175.510 -0.426 0.000 1.456 40 N CA 0.334 53.234 53.050 -0.249 0.000 0.861 40 N CB 1.354 39.793 38.487 -0.080 0.000 1.643 40 N HN -0.078 8.403 8.380 0.168 0.000 0.474 41 V N -1.544 118.072 119.914 -0.498 0.000 2.454 41 V HA 0.244 4.029 4.120 -0.558 0.000 0.267 41 V C -1.801 173.954 176.094 -0.564 0.000 0.993 41 V CA -0.307 61.609 62.300 -0.639 0.000 0.836 41 V CB 1.129 32.402 31.823 -0.916 0.000 1.055 41 V HN 0.063 8.012 8.190 -0.402 0.000 0.452 42 I N 5.466 125.716 120.570 -0.533 0.000 2.437 42 I HA 0.212 4.175 4.170 -0.345 0.000 0.279 42 I C -1.056 174.605 176.117 -0.759 0.000 1.028 42 I CA -1.102 59.876 61.300 -0.536 0.000 1.142 42 I CB 1.127 38.884 38.000 -0.405 0.000 1.266 42 I HN -0.321 7.628 8.210 -0.434 0.000 0.461 43 F N 6.605 126.370 119.950 -0.308 0.000 2.535 43 F HA -0.290 4.296 4.527 -0.010 -0.065 0.332 43 F C -0.086 175.622 175.800 -0.154 0.000 1.208 43 F CA 2.163 60.081 58.000 -0.136 0.000 1.330 43 F CB 0.273 39.271 39.000 -0.004 0.000 1.167 43 F HN 0.635 8.860 8.300 -0.125 0.000 0.597 44 D N 1.346 121.901 120.400 0.258 0.000 2.290 44 D HA 0.033 5.009 4.640 0.560 0.000 0.224 44 D C -0.231 176.207 176.300 0.230 0.000 0.967 44 D CA 1.672 55.876 54.000 0.341 0.000 0.893 44 D CB 2.300 43.285 40.800 0.307 0.000 1.037 44 D HN 0.279 8.775 8.370 0.342 0.079 0.477 45 K N -3.354 117.149 120.400 0.171 0.000 2.880 45 K HA 0.070 4.428 4.320 0.063 0.000 0.302 45 K C -2.661 173.930 176.600 -0.015 0.000 1.135 45 K CA 0.032 56.361 56.287 0.071 0.000 0.917 45 K CB 2.299 34.833 32.500 0.056 0.000 1.387 45 K HN -0.590 7.782 8.250 0.204 0.000 0.380 46 V N -0.169 119.678 119.914 -0.112 0.000 3.001 46 V HA 0.594 4.524 4.120 -0.317 0.000 0.314 46 V C -1.724 174.225 176.094 -0.241 0.000 1.099 46 V CA -4.320 57.799 62.300 -0.303 0.000 0.989 46 V CB 0.717 32.203 31.823 -0.560 0.000 1.040 46 V HN 0.161 8.298 8.190 -0.088 0.000 0.434 47 P HA 0.056 4.400 4.420 -0.126 0.000 0.274 47 P C -0.875 176.337 177.300 -0.148 0.000 1.246 47 P CA -0.963 62.032 63.100 -0.176 0.000 0.795 47 P CB 0.323 31.929 31.700 -0.157 0.000 1.006 48 A N 0.484 123.251 122.820 -0.089 0.000 2.608 48 A HA -0.211 4.075 4.320 -0.056 0.000 0.239 48 A C 0.704 178.255 177.584 -0.056 0.000 1.018 48 A CA 1.801 53.802 52.037 -0.060 0.000 0.766 48 A CB 0.223 19.199 19.000 -0.040 0.000 0.928 48 A HN 0.058 8.164 8.150 -0.074 0.000 0.512 49 G N 3.723 112.501 108.800 -0.036 0.000 3.736 49 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.196 49 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.196 49 G C -0.782 174.123 174.900 0.009 0.000 1.811 49 G CA -0.303 44.792 45.100 -0.008 0.000 1.175 49 G HN 0.157 8.427 8.290 -0.034 0.000 0.429 50 E N 1.911 122.117 120.200 0.010 0.000 2.518 50 E HA 0.240 4.610 4.350 0.033 0.000 0.248 50 E C -1.381 175.205 176.600 -0.023 0.000 1.028 50 E CA -1.047 55.378 56.400 0.041 0.000 0.922 50 E CB 2.646 32.481 29.700 0.226 0.000 1.299 50 E HN -0.280 8.057 8.360 -0.038 0.000 0.457 51 S N 0.016 115.691 115.700 -0.041 0.000 2.158 51 S HA 0.251 4.688 4.470 -0.056 0.000 0.160 51 S C -0.552 173.975 174.600 -0.121 0.000 1.693 51 S CA -0.577 57.584 58.200 -0.065 0.000 1.251 51 S CB 0.444 63.617 63.200 -0.046 0.000 1.153 51 S HN 0.351 8.636 8.310 -0.042 0.000 0.439 52 A N 4.842 127.578 122.820 -0.140 0.000 1.873 52 A HA -0.101 3.884 4.320 -0.559 0.000 0.218 52 A C -1.148 176.412 177.584 -0.041 0.000 1.193 52 A CA 2.980 54.890 52.037 -0.211 0.000 0.629 52 A CB -2.106 16.848 19.000 -0.077 0.000 0.826 52 A HN 0.620 8.703 8.150 -0.112 0.000 0.447 53 P HA -0.039 4.434 4.420 0.089 0.000 0.228 53 P C -1.732 175.585 177.300 0.028 0.000 1.748 53 P CA 0.183 63.313 63.100 0.050 0.000 0.909 53 P CB -2.355 29.372 31.700 0.045 0.000 1.882 54 A N -1.466 121.367 122.820 0.022 0.000 1.519 54 A HA 0.105 4.433 4.320 0.013 0.000 0.210 54 A C 0.101 177.695 177.584 0.016 0.000 1.889 54 A CA 0.903 52.943 52.037 0.006 0.000 1.478 54 A CB 0.828 19.817 19.000 -0.020 0.000 1.432 54 A HN 0.030 8.100 8.150 0.028 0.098 0.340 55 L N -1.070 120.155 121.223 0.003 0.000 2.275 55 L HA -0.175 4.174 4.340 0.014 0.000 0.215 55 L C 0.152 177.169 176.870 0.244 0.000 1.119 55 L CA 1.518 56.396 54.840 0.063 0.000 0.790 55 L CB 0.341 42.354 42.059 -0.075 0.000 0.919 55 L HN -0.484 7.702 8.230 -0.073 0.000 0.443 56 S N -2.140 113.749 115.700 0.316 0.000 2.572 56 S HA -0.216 4.445 4.470 0.122 -0.118 0.262 56 S C -0.384 174.223 174.600 0.011 0.000 1.375 56 S CA 2.286 60.591 58.200 0.174 0.000 0.996 56 S CB 0.596 63.868 63.200 0.121 0.000 0.892 56 S HN -0.851 7.591 8.310 0.276 0.033 0.562 57 N N -0.185 118.471 118.700 -0.074 0.000 2.752 57 N HA 0.186 4.904 4.740 -0.037 0.000 0.268 57 N C -1.543 173.929 175.510 -0.065 0.000 1.190 57 N CA 0.575 53.588 53.050 -0.062 0.000 0.897 57 N CB 1.864 40.315 38.487 -0.061 0.000 1.515 57 N HN 0.534 8.721 8.380 -0.145 0.106 0.567 58 T N 3.522 118.063 114.554 -0.020 0.000 3.324 58 T HA -0.047 4.294 4.350 -0.014 0.000 0.250 58 T C -0.184 174.531 174.700 0.025 0.000 1.059 58 T CA 0.070 62.170 62.100 0.001 0.000 0.951 58 T CB -0.262 68.619 68.868 0.021 0.000 1.030 58 T HN 0.224 8.459 8.240 -0.008 0.000 0.576 59 K N 3.594 124.018 120.400 0.040 0.000 3.006 59 K HA 0.033 4.392 4.320 0.065 0.000 0.262 59 K C -0.118 176.578 176.600 0.161 0.000 1.289 59 K CA -1.143 55.195 56.287 0.086 0.000 1.245 59 K CB -1.402 31.150 32.500 0.088 0.000 1.614 59 K HN -0.212 7.948 8.250 0.022 0.103 0.322 60 L N -0.229 121.069 121.223 0.125 0.000 2.678 60 L HA -0.168 4.523 4.340 0.268 -0.190 0.285 60 L C -0.674 176.324 176.870 0.213 0.000 1.233 60 L CA 0.984 55.934 54.840 0.183 0.000 0.920 60 L CB -0.205 41.901 42.059 0.079 0.000 1.176 60 L HN -0.594 7.603 8.230 0.073 0.077 0.495 61 A N 4.878 127.892 122.820 0.324 0.000 2.273 61 A HA 0.301 4.671 4.320 0.084 0.000 0.315 61 A C -0.664 176.922 177.584 0.004 0.000 1.256 61 A CA -1.283 50.816 52.037 0.103 0.000 0.851 61 A CB 1.408 20.392 19.000 -0.028 0.000 1.172 61 A HN -0.367 8.150 8.150 0.611 0.000 0.508 62 I N 3.570 124.138 120.570 -0.003 0.000 2.252 62 I HA -0.345 3.825 4.170 -0.000 0.000 0.245 62 I C -0.489 175.599 176.117 -0.050 0.000 1.102 62 I CA 0.447 61.738 61.300 -0.016 0.000 1.385 62 I CB 0.381 38.374 38.000 -0.011 0.000 1.064 62 I HN 0.424 8.638 8.210 0.007 0.000 0.414 63 A N 0.447 123.224 122.820 -0.071 0.000 2.561 63 A HA -0.046 4.237 4.320 -0.061 0.000 0.251 63 A C -1.992 175.506 177.584 -0.143 0.000 1.062 63 A CA -1.210 50.774 52.037 -0.089 0.000 0.761 63 A CB -0.393 18.558 19.000 -0.082 0.000 0.986 63 A HN -0.276 7.840 8.150 -0.058 0.000 0.510 64 P HA 0.021 4.361 4.420 -0.134 0.000 0.276 64 P C -1.250 175.973 177.300 -0.128 0.000 1.235 64 P CA -0.070 62.965 63.100 -0.109 0.000 0.772 64 P CB 0.563 32.228 31.700 -0.060 0.000 0.871 65 G N 1.912 110.610 108.800 -0.170 0.000 2.323 65 G HA2 -0.107 3.797 3.960 -0.092 0.000 0.291 65 G HA3 -0.107 3.774 3.960 -0.132 0.000 0.291 65 G C -2.463 172.345 174.900 -0.153 0.000 1.278 65 G CA 0.054 45.071 45.100 -0.139 0.000 0.860 65 G HN -0.333 7.832 8.290 -0.208 0.000 0.504 66 S N 1.456 117.103 115.700 -0.088 0.000 2.473 66 S HA 0.322 4.778 4.470 -0.023 0.000 0.312 66 S C 0.465 175.067 174.600 0.002 0.000 1.087 66 S CA -1.607 56.575 58.200 -0.030 0.000 1.077 66 S CB 0.235 63.438 63.200 0.004 0.000 1.065 66 S HN 0.112 8.384 8.310 -0.064 0.000 0.510 67 F N 8.252 128.148 119.950 -0.091 0.000 2.052 67 F HA -0.345 4.185 4.527 0.005 0.000 0.297 67 F C 0.316 176.131 175.800 0.024 0.000 1.166 67 F CA 3.568 61.478 58.000 -0.150 0.000 1.218 67 F CB 0.305 38.953 39.000 -0.587 0.000 0.943 67 F HN 0.055 8.376 8.300 0.036 0.000 0.521 68 Y N -10.259 110.217 120.300 0.294 0.000 2.851 68 Y HA 0.153 4.782 4.550 0.131 0.000 0.359 68 Y C -2.414 173.594 175.900 0.179 0.000 1.231 68 Y CA -1.911 56.290 58.100 0.169 0.000 1.106 68 Y CB 0.635 39.168 38.460 0.123 0.000 1.409 68 Y HN -0.735 7.400 8.280 -0.241 0.000 0.454 69 S N 0.494 116.419 115.700 0.374 0.000 2.607 69 S HA 0.251 4.919 4.470 0.330 0.000 0.303 69 S C -1.441 173.322 174.600 0.271 0.000 1.086 69 S CA -1.483 56.889 58.200 0.286 0.000 0.995 69 S CB 2.503 65.798 63.200 0.159 0.000 1.084 69 S HN -0.265 8.246 8.310 0.335 0.000 0.507 70 V N -4.204 115.844 119.914 0.223 0.000 2.891 70 V HA 0.332 4.515 4.120 0.105 0.000 0.304 70 V C -1.517 174.628 176.094 0.086 0.000 1.171 70 V CA -1.721 60.666 62.300 0.145 0.000 0.943 70 V CB 3.220 35.142 31.823 0.163 0.000 1.037 70 V HN 0.144 8.470 8.190 0.227 0.000 0.427 71 T N 7.371 121.948 114.554 0.037 0.000 2.907 71 T HA 0.447 4.921 4.350 0.003 -0.121 0.284 71 T C -0.999 173.682 174.700 -0.031 0.000 1.004 71 T CA 0.217 62.320 62.100 0.004 0.000 1.063 71 T CB 1.109 69.979 68.868 0.004 0.000 0.992 71 T HN 0.009 8.268 8.240 0.032 0.000 0.483 72 L N 3.079 124.265 121.223 -0.062 0.000 2.257 72 L HA 0.515 4.802 4.340 -0.089 0.000 0.257 72 L C -1.426 175.407 176.870 -0.061 0.000 1.033 72 L CA -1.367 53.410 54.840 -0.104 0.000 0.835 72 L CB 3.100 45.010 42.059 -0.249 0.000 1.398 72 L HN 0.426 8.623 8.230 -0.055 0.000 0.429 73 G N -3.131 105.645 108.800 -0.039 0.000 2.371 73 G HA2 0.046 4.093 3.960 -0.008 0.000 0.205 73 G HA3 0.046 4.007 3.960 0.001 0.000 0.205 73 G C -0.376 174.545 174.900 0.035 0.000 1.486 73 G CA 1.089 46.188 45.100 -0.003 0.000 0.553 73 G HN 0.206 8.473 8.290 -0.038 0.000 1.124 74 T N 5.249 119.848 114.554 0.074 0.000 2.831 74 T HA 0.039 4.438 4.350 0.082 0.000 0.291 74 T C -2.208 172.613 174.700 0.202 0.000 0.981 74 T CA -0.829 61.351 62.100 0.132 0.000 1.174 74 T CB 0.552 69.520 68.868 0.167 0.000 0.929 74 T HN -0.376 7.902 8.240 0.063 0.000 0.532 75 P HA 0.117 4.858 4.420 0.154 -0.229 0.275 75 P C -0.922 176.464 177.300 0.143 0.000 1.227 75 P CA -0.877 62.302 63.100 0.132 0.000 0.781 75 P CB 1.081 32.823 31.700 0.069 0.000 0.906 76 G N 0.511 109.418 108.800 0.177 0.000 2.369 76 G HA2 -0.152 3.836 3.960 0.046 0.000 0.295 76 G HA3 -0.152 3.793 3.960 -0.026 0.000 0.295 76 G C -2.719 172.290 174.900 0.181 0.000 1.298 76 G CA -0.254 44.898 45.100 0.087 0.000 0.940 76 G HN -0.686 7.721 8.290 0.194 0.000 0.536 77 T N 2.459 117.044 114.554 0.050 0.000 2.767 77 T HA 0.656 5.362 4.350 0.285 -0.185 0.284 77 T C -1.166 173.572 174.700 0.062 0.000 0.973 77 T CA 0.424 62.606 62.100 0.138 0.000 0.996 77 T CB 1.061 69.968 68.868 0.065 0.000 0.927 77 T HN -0.089 8.126 8.240 -0.041 0.000 0.456 78 Y N 6.581 126.936 120.300 0.092 0.000 2.360 78 Y HA 0.091 4.697 4.550 0.094 0.000 0.337 78 Y C -1.100 174.926 175.900 0.210 0.000 1.039 78 Y CA -1.079 57.108 58.100 0.144 0.000 1.109 78 Y CB 2.079 40.643 38.460 0.173 0.000 1.201 78 Y HN 1.259 9.785 8.280 0.629 0.131 0.458 79 S N 0.074 115.955 115.700 0.303 0.000 2.689 79 S HA 0.686 5.192 4.470 -0.127 -0.113 0.306 79 S C -1.086 173.697 174.600 0.304 0.000 1.104 79 S CA -2.384 55.875 58.200 0.098 0.000 0.973 79 S CB 2.289 65.487 63.200 -0.003 0.000 1.121 79 S HN -0.147 8.311 8.310 0.247 0.000 0.523 80 F N -2.763 117.226 119.950 0.066 0.000 3.052 80 F HA 0.385 4.860 4.527 -0.090 -0.002 0.323 80 F C -2.657 173.153 175.800 0.018 0.000 1.178 80 F CA -0.849 57.088 58.000 -0.106 0.000 0.892 80 F CB 2.435 41.205 39.000 -0.385 0.000 1.416 80 F HN -0.199 7.649 8.300 -0.753 0.000 0.488 81 Y N -6.884 113.605 120.300 0.315 0.000 2.702 81 Y HA 0.491 5.526 4.550 0.589 -0.131 0.336 81 Y C -2.637 173.550 175.900 0.478 0.000 1.203 81 Y CA -1.552 56.798 58.100 0.417 0.000 1.072 81 Y CB 0.842 39.419 38.460 0.194 0.000 1.327 81 Y HN 0.028 8.159 8.280 -0.248 0.000 0.456 82 C N 0.500 120.220 119.300 0.700 0.000 2.466 82 C HA 0.132 4.779 4.460 0.312 0.000 0.379 82 C C 0.766 175.984 174.990 0.380 0.000 1.251 82 C CA 0.007 59.261 59.018 0.392 0.000 2.263 82 C CB 0.869 28.752 27.740 0.238 0.000 2.511 82 C HN 0.326 8.944 8.230 0.646 0.000 0.573 83 T N 4.829 119.504 114.554 0.202 0.000 2.770 83 T HA 0.000 4.511 4.350 0.268 0.000 0.258 83 T C -0.541 174.164 174.700 0.008 0.000 1.039 83 T CA 5.051 67.240 62.100 0.149 0.000 1.143 83 T CB -0.832 68.087 68.868 0.086 0.000 0.866 83 T HN 0.614 9.377 8.240 0.116 -0.454 0.428 84 P HA -0.004 4.304 4.420 -0.187 0.000 0.221 84 P C -0.224 176.883 177.300 -0.321 0.000 1.155 84 P CA 1.387 64.297 63.100 -0.317 0.000 0.812 84 P CB 0.133 31.508 31.700 -0.542 0.000 0.801 85 H N -0.918 118.153 119.070 0.002 0.000 2.432 85 H HA 0.318 4.870 4.556 -0.006 0.000 0.226 85 H C -0.842 174.523 175.328 0.062 0.000 1.634 85 H CA -1.458 54.595 56.048 0.008 0.000 1.253 85 H CB -1.423 28.326 29.762 -0.022 0.000 1.584 85 H HN 0.049 8.206 8.280 -0.205 0.000 0.545 86 R N 1.018 121.587 120.500 0.114 0.000 2.225 86 R HA 0.146 4.565 4.340 0.132 0.000 0.194 86 R C 0.658 176.985 176.300 0.045 0.000 0.957 86 R CA 1.333 57.477 56.100 0.073 0.000 1.042 86 R CB 0.554 30.846 30.300 -0.014 0.000 1.004 86 R HN -0.709 7.560 8.270 0.063 0.039 0.509 87 G N -1.174 107.655 108.800 0.048 0.000 2.719 87 G HA2 0.035 4.007 3.960 0.020 0.000 0.211 87 G HA3 0.035 4.010 3.960 0.025 0.000 0.211 87 G C 0.256 175.186 174.900 0.050 0.000 1.140 87 G CA -0.135 44.986 45.100 0.034 0.000 0.790 87 G HN 0.190 8.514 8.290 0.057 0.000 0.529 88 A N 1.350 124.217 122.820 0.077 0.000 2.172 88 A HA -0.049 4.300 4.320 0.049 0.000 0.216 88 A C 0.054 177.671 177.584 0.055 0.000 1.154 88 A CA 0.346 52.422 52.037 0.065 0.000 0.701 88 A CB -0.331 18.715 19.000 0.078 0.000 0.789 88 A HN -0.017 8.197 8.150 0.106 0.000 0.465 89 G N -3.248 105.595 108.800 0.071 0.000 2.370 89 G HA2 -0.279 3.723 3.960 0.071 0.000 0.268 89 G HA3 -0.279 3.713 3.960 0.054 0.000 0.268 89 G C -1.243 173.716 174.900 0.098 0.000 1.122 89 G CA -0.229 44.914 45.100 0.072 0.000 0.963 89 G HN -0.217 8.059 8.290 0.080 0.062 0.500 90 M N 1.893 121.580 119.600 0.145 0.000 2.561 90 M HA 0.376 4.947 4.480 0.152 0.000 0.266 90 M C -2.631 173.920 176.300 0.420 0.000 1.080 90 M CA -1.208 54.202 55.300 0.184 0.000 0.993 90 M CB -0.163 32.487 32.600 0.084 0.000 1.303 90 M HN -0.451 7.935 8.290 0.160 0.000 0.462 91 V N -2.076 118.063 119.914 0.376 0.000 2.914 91 V HA 0.507 4.935 4.120 0.513 0.000 0.314 91 V C -1.918 174.217 176.094 0.068 0.000 1.084 91 V CA -3.749 58.730 62.300 0.299 0.000 0.963 91 V CB 3.201 35.091 31.823 0.112 0.000 1.025 91 V HN -0.596 7.739 8.190 0.242 0.000 0.432 92 G N 0.228 108.657 108.800 -0.618 0.000 2.921 92 G HA2 0.776 4.704 3.960 -0.265 0.000 0.291 92 G HA3 0.776 4.483 3.960 -0.421 0.000 0.291 92 G C -2.353 171.600 174.900 -1.578 0.000 1.370 92 G CA -1.011 43.586 45.100 -0.840 0.000 0.847 92 G HN -0.500 7.101 8.290 -1.149 0.000 0.532 93 T N -0.767 113.407 114.554 -0.634 0.000 2.853 93 T HA 0.784 5.105 4.350 -0.288 -0.144 0.311 93 T C -1.541 173.363 174.700 0.341 0.000 1.307 93 T CA -0.676 61.331 62.100 -0.156 0.000 1.019 93 T CB 3.838 72.641 68.868 -0.109 0.000 1.264 93 T HN -0.025 8.172 8.240 -0.072 0.000 0.497 94 I N 0.394 121.194 120.570 0.385 0.000 2.865 94 I HA 0.644 5.152 4.170 0.207 -0.213 0.302 94 I C -1.451 174.816 176.117 0.249 0.000 1.140 94 I CA -1.211 60.263 61.300 0.290 0.000 1.021 94 I CB 5.225 43.390 38.000 0.276 0.000 1.233 94 I HN 1.233 9.550 8.210 0.382 0.122 0.427 95 T N 6.545 121.189 114.554 0.150 0.000 2.886 95 T HA 0.591 5.267 4.350 0.235 -0.185 0.292 95 T C -1.308 173.443 174.700 0.085 0.000 1.012 95 T CA -1.121 61.067 62.100 0.147 0.000 0.982 95 T CB 2.460 71.388 68.868 0.100 0.000 1.018 95 T HN 0.379 8.601 8.240 0.097 0.076 0.451 96 V N 5.465 125.449 119.914 0.115 0.000 2.276 96 V HA 0.240 4.409 4.120 0.017 -0.039 0.268 96 V C -1.553 174.582 176.094 0.069 0.000 1.032 96 V CA -1.271 61.063 62.300 0.057 0.000 0.810 96 V CB -0.799 31.037 31.823 0.022 0.000 1.060 96 V HN 0.579 8.886 8.190 0.195 0.000 0.446 97 E N 0.000 120.227 120.200 0.045 0.000 2.725 97 E HA 0.000 4.378 4.350 0.046 0.000 0.291 97 E CA 0.000 56.423 56.400 0.038 0.000 0.976 97 E CB 0.000 29.718 29.700 0.030 0.000 0.812 97 E HN 0.000 8.280 8.360 0.035 0.101 0.440