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 2khd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSNQTCVENE VCEACGCAGE IGFIIREGDD VAEVSLFGSD KAHLEGKLAE DATA SEQUENCE YISLAKQVYA NVEYEVAPVA DNATELHARF KFEVSAEKLI FELKTRALAR DATA SEQUENCE LEHHHHHH 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 M HA 0.000 4.476 4.480 -0.007 0.000 0.227 1 M C 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 S N 1.737 117.434 115.700 -0.006 0.000 2.560 2 S HA 0.031 4.498 4.470 -0.004 0.000 0.284 2 S C 0.198 174.795 174.600 -0.006 0.000 1.327 2 S CA 0.020 58.217 58.200 -0.005 0.000 1.055 2 S CB 1.080 64.277 63.200 -0.005 0.000 0.868 2 S HN -0.135 8.172 8.310 -0.005 0.000 0.506 3 N N 2.753 121.450 118.700 -0.006 0.000 2.120 3 N HA -0.175 4.561 4.740 -0.007 0.000 0.188 3 N C 0.237 175.743 175.510 -0.007 0.000 1.024 3 N CA 1.200 54.246 53.050 -0.006 0.000 0.852 3 N CB 0.200 38.684 38.487 -0.005 0.000 1.003 3 N HN 0.204 8.581 8.380 -0.005 0.000 0.424 4 Q N -0.116 119.681 119.800 -0.006 0.000 2.293 4 Q HA 0.128 4.464 4.340 -0.006 0.000 0.251 4 Q C 0.130 176.126 176.000 -0.007 0.000 0.930 4 Q CA -0.563 55.237 55.803 -0.006 0.000 0.893 4 Q CB 0.734 29.470 28.738 -0.005 0.000 1.215 4 Q HN -0.504 7.763 8.270 -0.005 0.000 0.425 5 T N 0.057 114.606 114.554 -0.009 0.000 2.788 5 T HA -0.076 4.267 4.350 -0.012 0.000 0.287 5 T C -0.019 174.677 174.700 -0.007 0.000 1.007 5 T CA -0.108 61.986 62.100 -0.010 0.000 1.005 5 T CB 0.463 69.324 68.868 -0.013 0.000 1.012 5 T HN 0.234 8.469 8.240 -0.008 0.000 0.530 6 C N -0.178 119.118 119.300 -0.007 0.000 2.656 6 C HA 0.265 4.722 4.460 -0.004 0.000 0.339 6 C C -0.974 174.014 174.990 -0.004 0.000 0.788 6 C CA -1.387 57.628 59.018 -0.005 0.000 0.990 6 C CB -0.712 27.025 27.740 -0.004 0.000 1.496 6 C HN 0.083 8.307 8.230 -0.009 0.000 0.674 7 V N 0.182 120.093 119.914 -0.005 0.000 2.461 7 V HA 0.175 4.293 4.120 -0.003 0.000 0.275 7 V C -0.078 176.015 176.094 -0.000 0.000 1.047 7 V CA -0.572 61.726 62.300 -0.003 0.000 0.955 7 V CB 0.598 32.419 31.823 -0.004 0.000 0.988 7 V HN -0.646 7.541 8.190 -0.005 0.000 0.471 8 E N 6.787 126.987 120.200 0.001 0.000 2.089 8 E HA 0.065 4.416 4.350 0.002 0.000 0.284 8 E C -1.147 175.455 176.600 0.003 0.000 1.023 8 E CA -0.118 56.283 56.400 0.002 0.000 0.819 8 E CB 0.645 30.346 29.700 0.002 0.000 1.076 8 E HN 0.265 8.625 8.360 0.000 0.000 0.396 9 N N 6.528 125.230 118.700 0.004 0.000 2.418 9 N HA -0.109 4.634 4.740 0.006 0.000 0.199 9 N C 0.135 175.648 175.510 0.005 0.000 1.044 9 N CA 0.332 53.386 53.050 0.006 0.000 0.943 9 N CB 0.950 39.441 38.487 0.007 0.000 1.154 9 N HN 0.386 8.769 8.380 0.004 0.000 0.467 10 E N -2.415 117.788 120.200 0.005 0.000 3.425 10 E HA -0.358 3.995 4.350 0.005 0.000 0.407 10 E C -1.324 175.279 176.600 0.005 0.000 1.572 10 E CA 1.332 57.735 56.400 0.005 0.000 1.556 10 E CB -0.205 29.497 29.700 0.004 0.000 1.586 10 E HN 0.126 8.489 8.360 0.005 0.000 0.451 11 V N -1.828 118.089 119.914 0.005 0.000 2.686 11 V HA -0.007 4.116 4.120 0.005 0.000 0.295 11 V C -0.658 175.439 176.094 0.005 0.000 1.055 11 V CA -0.298 62.005 62.300 0.005 0.000 1.050 11 V CB 0.622 32.447 31.823 0.004 0.000 0.984 11 V HN -0.012 8.181 8.190 0.004 0.000 0.482 12 C N 3.762 123.065 119.300 0.005 0.000 3.173 12 C HA 0.218 4.681 4.460 0.005 0.000 0.310 12 C C -0.758 174.235 174.990 0.005 0.000 1.306 12 C CA -1.342 57.679 59.018 0.005 0.000 1.426 12 C CB 2.632 30.377 27.740 0.007 0.000 1.800 12 C HN -0.259 7.975 8.230 0.006 0.000 0.470 13 E N 0.841 121.043 120.200 0.003 0.000 5.391 13 E HA -0.314 4.037 4.350 0.001 0.000 0.186 13 E C -1.033 175.569 176.600 0.003 0.000 1.508 13 E CA 2.072 58.474 56.400 0.003 0.000 2.573 13 E CB -0.453 29.249 29.700 0.003 0.000 2.040 13 E HN 0.933 9.295 8.360 0.003 0.000 0.432 14 A N -0.671 122.151 122.820 0.003 0.000 2.433 14 A HA -0.247 4.075 4.320 0.003 0.000 0.685 14 A C -0.968 176.618 177.584 0.003 0.000 0.139 14 A CA 0.295 52.334 52.037 0.003 0.000 0.035 14 A CB -0.212 18.790 19.000 0.004 0.000 3.969 14 A HN 0.549 8.701 8.150 0.003 0.000 0.547 15 C N -4.799 114.503 119.300 0.003 0.000 4.145 15 C HA -0.384 4.077 4.460 0.002 0.000 0.291 15 C C 1.323 176.314 174.990 0.002 0.000 1.499 15 C CA 0.448 59.468 59.018 0.002 0.000 2.043 15 C CB -1.369 26.373 27.740 0.002 0.000 1.306 15 C HN 0.319 8.551 8.230 0.003 0.000 0.794 16 G N -1.784 107.017 108.800 0.002 0.000 2.920 16 G HA2 -0.155 3.806 3.960 0.001 0.000 0.208 16 G HA3 -0.155 3.806 3.960 0.001 0.000 0.208 16 G C -0.797 174.104 174.900 0.001 0.000 1.159 16 G CA 0.256 45.356 45.100 0.001 0.000 0.784 16 G HN 0.178 8.379 8.290 0.002 0.090 0.535 17 C N -2.356 116.944 119.300 0.001 0.000 4.104 17 C HA -0.415 4.046 4.460 0.002 0.000 0.295 17 C C -0.642 174.348 174.990 0.001 0.000 1.491 17 C CA -0.456 58.563 59.018 0.001 0.000 2.053 17 C CB -2.034 25.707 27.740 0.001 0.000 1.287 17 C HN -0.172 7.984 8.230 0.001 0.075 0.771 18 A N 0.154 122.974 122.820 0.000 0.000 2.541 18 A HA -0.169 4.150 4.320 -0.002 0.000 0.293 18 A C 0.862 178.446 177.584 0.001 0.000 1.307 18 A CA 0.879 52.915 52.037 -0.001 0.000 0.978 18 A CB -1.018 17.980 19.000 -0.003 0.000 1.111 18 A HN -0.374 7.725 8.150 0.000 0.051 0.535 19 G N 3.453 112.253 108.800 0.000 0.000 2.828 19 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.463 19 G HA3 -0.253 3.712 3.960 0.007 0.000 0.463 19 G C -1.886 173.017 174.900 0.006 0.000 1.394 19 G CA -0.478 44.623 45.100 0.003 0.000 0.862 19 G HN -0.397 7.893 8.290 -0.001 0.000 0.540 20 E N -2.386 117.820 120.200 0.009 0.000 2.521 20 E HA 0.064 4.420 4.350 0.009 0.000 0.199 20 E C -0.219 176.391 176.600 0.017 0.000 1.006 20 E CA 0.187 56.593 56.400 0.010 0.000 1.630 20 E CB 0.976 30.680 29.700 0.005 0.000 2.725 20 E HN -0.030 8.336 8.360 0.011 0.000 1.103 21 I N -0.389 120.194 120.570 0.022 0.000 2.428 21 I HA 0.287 4.476 4.170 0.031 0.000 0.289 21 I C -0.015 176.141 176.117 0.065 0.000 1.019 21 I CA -0.310 61.011 61.300 0.037 0.000 1.351 21 I CB 0.467 38.485 38.000 0.030 0.000 1.412 21 I HN -0.508 7.711 8.210 0.015 0.000 0.513 22 G N 2.790 111.632 108.800 0.070 0.000 2.355 22 G HA2 0.032 4.037 3.960 0.074 0.000 0.276 22 G HA3 0.032 4.019 3.960 0.045 0.000 0.276 22 G C -1.741 173.253 174.900 0.157 0.000 1.198 22 G CA -0.192 44.955 45.100 0.079 0.000 0.876 22 G HN 0.165 8.488 8.290 0.054 0.000 0.478 23 F N 3.755 123.692 119.950 -0.022 0.000 2.743 23 F HA 0.092 4.603 4.527 -0.028 0.000 0.356 23 F C -0.922 174.859 175.800 -0.032 0.000 0.845 23 F CA -0.176 57.808 58.000 -0.026 0.000 1.058 23 F CB 1.488 40.475 39.000 -0.022 0.000 0.952 23 F HN 0.208 8.604 8.300 0.160 0.000 0.620 24 I N -1.858 118.714 120.570 0.004 0.000 2.886 24 I HA 0.074 4.141 4.170 -0.171 0.000 0.299 24 I C -0.141 175.896 176.117 -0.133 0.000 1.044 24 I CA -0.909 60.343 61.300 -0.081 0.000 1.310 24 I CB 0.563 38.581 38.000 0.030 0.000 1.441 24 I HN -0.516 7.775 8.210 0.134 0.000 0.578 25 I N 2.333 122.822 120.570 -0.135 0.000 2.556 25 I HA -0.056 4.027 4.170 -0.145 0.000 0.284 25 I C 0.024 176.099 176.117 -0.071 0.000 1.114 25 I CA -0.454 60.772 61.300 -0.123 0.000 1.418 25 I CB 0.236 38.157 38.000 -0.131 0.000 1.394 25 I HN -0.169 7.965 8.210 -0.128 0.000 0.552 26 R N 6.806 127.267 120.500 -0.064 0.000 2.538 26 R HA -0.163 4.160 4.340 -0.029 0.000 0.282 26 R C -0.538 175.746 176.300 -0.027 0.000 1.009 26 R CA 0.142 56.219 56.100 -0.038 0.000 1.063 26 R CB 0.606 30.885 30.300 -0.036 0.000 0.945 26 R HN 0.085 8.308 8.270 -0.078 0.000 0.414 27 E N 3.269 123.462 120.200 -0.012 0.000 2.392 27 E HA -0.105 4.247 4.350 0.004 0.000 0.264 27 E C -0.544 176.057 176.600 0.003 0.000 1.024 27 E CA 0.155 56.556 56.400 0.001 0.000 0.903 27 E CB 0.182 29.887 29.700 0.010 0.000 0.963 27 E HN 0.183 8.537 8.360 -0.010 0.000 0.432 28 G N 1.774 110.581 108.800 0.011 0.000 2.441 28 G HA2 -0.041 3.927 3.960 0.013 0.000 0.294 28 G HA3 -0.041 3.921 3.960 0.004 0.000 0.294 28 G C -0.891 174.025 174.900 0.026 0.000 1.393 28 G CA -0.342 44.765 45.100 0.012 0.000 0.796 28 G HN -0.385 7.916 8.290 0.019 0.000 0.494 29 D N -2.249 118.167 120.400 0.026 0.000 2.264 29 D HA -0.215 4.452 4.640 0.046 0.000 0.208 29 D C 0.269 176.599 176.300 0.050 0.000 0.966 29 D CA 1.668 55.691 54.000 0.038 0.000 0.864 29 D CB -0.138 40.680 40.800 0.029 0.000 0.933 29 D HN 0.218 8.599 8.370 0.019 0.000 0.499 30 D N -1.858 118.561 120.400 0.032 0.000 2.328 30 D HA 0.086 4.760 4.640 0.057 0.000 0.221 30 D C -1.004 175.309 176.300 0.022 0.000 1.072 30 D CA 0.447 54.464 54.000 0.028 0.000 0.850 30 D CB -0.168 40.625 40.800 -0.012 0.000 0.922 30 D HN 0.125 8.464 8.370 0.018 0.042 0.516 31 V N -0.480 119.460 119.914 0.043 0.000 2.604 31 V HA 0.546 4.835 4.120 -0.009 -0.173 0.305 31 V C -2.029 174.135 176.094 0.116 0.000 1.043 31 V CA -1.814 60.508 62.300 0.037 0.000 0.888 31 V CB 3.153 34.979 31.823 0.005 0.000 0.995 31 V HN -0.524 7.491 8.190 0.050 0.205 0.429 32 A N 5.937 128.860 122.820 0.172 0.000 2.374 32 A HA 0.571 5.015 4.320 0.207 0.000 0.317 32 A C -1.832 175.913 177.584 0.270 0.000 1.094 32 A CA -1.587 50.604 52.037 0.257 0.000 0.765 32 A CB 3.077 22.327 19.000 0.416 0.000 1.268 32 A HN 0.917 9.143 8.150 0.127 0.000 0.438 33 E N 1.112 121.462 120.200 0.251 0.000 2.204 33 E HA 0.488 5.101 4.350 0.254 -0.110 0.276 33 E C -1.239 175.554 176.600 0.322 0.000 0.974 33 E CA -0.925 55.628 56.400 0.255 0.000 0.815 33 E CB 2.151 31.961 29.700 0.183 0.000 1.119 33 E HN 0.198 8.692 8.360 0.222 0.000 0.393 34 V N 3.449 123.584 119.914 0.369 0.000 2.588 34 V HA 0.275 4.599 4.120 0.340 0.000 0.304 34 V C -1.591 174.688 176.094 0.308 0.000 1.042 34 V CA -1.396 61.135 62.300 0.386 0.000 0.877 34 V CB 3.339 35.501 31.823 0.564 0.000 0.996 34 V HN 0.707 9.108 8.190 0.351 0.000 0.425 35 S N 6.133 121.989 115.700 0.260 0.000 2.707 35 S HA 0.507 5.248 4.470 0.177 -0.165 0.312 35 S C -1.208 173.492 174.600 0.167 0.000 1.116 35 S CA -1.347 56.981 58.200 0.213 0.000 1.078 35 S CB 0.267 63.614 63.200 0.246 0.000 0.997 35 S HN 0.229 8.693 8.310 0.257 0.000 0.477 36 L N 7.875 129.128 121.223 0.051 0.000 2.354 36 L HA 0.435 4.669 4.340 -0.178 0.000 0.269 36 L C -2.552 174.290 176.870 -0.047 0.000 1.005 36 L CA -0.610 54.160 54.840 -0.117 0.000 0.819 36 L CB 3.695 45.558 42.059 -0.326 0.000 1.311 36 L HN -0.167 8.072 8.230 0.014 0.000 0.423 37 F N -0.632 119.286 119.950 -0.054 0.000 2.626 37 F HA 0.989 5.596 4.527 -0.071 -0.122 0.311 37 F C -1.411 174.368 175.800 -0.035 0.000 1.088 37 F CA -2.308 55.662 58.000 -0.051 0.000 0.949 37 F CB 3.505 42.484 39.000 -0.034 0.000 1.322 37 F HN -0.101 7.608 8.300 -0.986 0.000 0.461 38 G N -1.140 107.759 108.800 0.165 0.000 2.578 38 G HA2 0.325 4.348 3.960 0.105 0.000 0.302 38 G HA3 0.325 4.287 3.960 0.003 0.000 0.302 38 G C -0.781 174.136 174.900 0.028 0.000 1.243 38 G CA 0.243 45.384 45.100 0.069 0.000 0.843 38 G HN -0.482 7.923 8.290 0.192 0.000 0.486 39 S N -0.425 115.206 115.700 -0.115 0.000 2.368 39 S HA -0.243 4.153 4.470 -0.123 0.000 0.225 39 S C -0.111 174.428 174.600 -0.102 0.000 1.030 39 S CA 2.190 60.267 58.200 -0.204 0.000 0.999 39 S CB 0.622 63.474 63.200 -0.580 0.000 0.844 39 S HN 0.521 8.730 8.310 -0.169 0.000 0.459 40 D N -3.738 116.635 120.400 -0.045 0.000 3.010 40 D HA -0.053 4.596 4.640 0.015 0.000 0.353 40 D C -0.815 175.521 176.300 0.060 0.000 1.415 40 D CA -0.877 53.135 54.000 0.021 0.000 0.864 40 D CB 1.116 41.934 40.800 0.030 0.000 1.445 40 D HN -0.843 7.504 8.370 -0.037 0.000 0.516 41 K N -0.204 120.227 120.400 0.052 0.000 2.026 41 K HA -0.315 4.021 4.320 0.027 0.000 0.208 41 K C 1.773 178.409 176.600 0.059 0.000 1.048 41 K CA 2.590 58.903 56.287 0.043 0.000 0.929 41 K CB 0.038 32.558 32.500 0.032 0.000 0.713 41 K HN -0.269 8.007 8.250 0.043 0.000 0.439 42 A N -0.911 121.961 122.820 0.086 0.000 1.873 42 A HA -0.341 3.995 4.320 0.026 0.000 0.218 42 A C 2.225 179.835 177.584 0.044 0.000 1.193 42 A CA 3.139 55.216 52.037 0.066 0.000 0.629 42 A CB -0.982 18.076 19.000 0.096 0.000 0.826 42 A HN 0.248 8.480 8.150 0.090 -0.028 0.447 43 H N -2.022 117.038 119.070 -0.016 0.000 2.389 43 H HA -0.264 4.280 4.556 -0.021 0.000 0.299 43 H C 2.670 177.966 175.328 -0.052 0.000 1.081 43 H CA 3.722 59.755 56.048 -0.026 0.000 1.345 43 H CB 0.247 29.997 29.762 -0.020 0.000 1.393 43 H HN -0.357 8.498 8.280 0.398 -0.336 0.520 44 L N -0.502 120.761 121.223 0.067 0.000 2.046 44 L HA -0.411 3.876 4.340 -0.089 0.000 0.208 44 L C 1.943 178.775 176.870 -0.063 0.000 1.077 44 L CA 3.702 58.518 54.840 -0.040 0.000 0.747 44 L CB -0.379 41.656 42.059 -0.041 0.000 0.896 44 L HN -0.200 8.014 8.230 0.104 0.078 0.432 45 E N -1.127 119.058 120.200 -0.025 0.000 2.077 45 E HA -0.400 3.939 4.350 -0.019 0.000 0.193 45 E C 2.816 179.398 176.600 -0.031 0.000 0.989 45 E CA 3.354 59.741 56.400 -0.022 0.000 0.800 45 E CB -0.466 29.231 29.700 -0.005 0.000 0.746 45 E HN 0.348 8.707 8.360 -0.001 0.000 0.452 46 G N -1.143 107.630 108.800 -0.044 0.000 2.421 46 G HA2 -0.291 3.649 3.960 -0.033 0.000 0.216 46 G HA3 -0.291 3.625 3.960 -0.074 0.000 0.216 46 G C 1.150 176.032 174.900 -0.031 0.000 1.171 46 G CA 1.722 46.794 45.100 -0.047 0.000 0.775 46 G HN -0.458 7.803 8.290 -0.048 0.000 0.543 47 K N 1.887 122.257 120.400 -0.051 0.000 2.148 47 K HA -0.258 4.074 4.320 0.020 0.000 0.204 47 K C 2.217 178.764 176.600 -0.088 0.000 1.050 47 K CA 2.516 58.771 56.287 -0.053 0.000 0.942 47 K CB -0.095 32.327 32.500 -0.130 0.000 0.724 47 K HN -0.339 7.876 8.250 -0.059 0.000 0.446 48 L N -0.325 120.807 121.223 -0.151 0.000 2.042 48 L HA -0.365 3.799 4.340 -0.293 0.000 0.210 48 L C 1.086 177.983 176.870 0.046 0.000 1.076 48 L CA 2.889 57.656 54.840 -0.122 0.000 0.749 48 L CB -0.560 41.453 42.059 -0.076 0.000 0.893 48 L HN 0.263 8.206 8.230 -0.132 0.207 0.432 49 A N -2.161 120.682 122.820 0.040 0.000 1.940 49 A HA -0.410 3.945 4.320 0.058 0.000 0.219 49 A C 2.016 179.659 177.584 0.099 0.000 1.176 49 A CA 3.488 55.562 52.037 0.061 0.000 0.631 49 A CB -1.099 17.925 19.000 0.040 0.000 0.814 49 A HN -0.286 7.862 8.150 0.010 0.008 0.446 50 E N -1.252 119.025 120.200 0.129 0.000 2.106 50 E HA -0.280 4.120 4.350 0.083 0.000 0.192 50 E C 2.550 179.264 176.600 0.190 0.000 0.984 50 E CA 2.775 59.258 56.400 0.140 0.000 0.806 50 E CB -0.166 29.619 29.700 0.143 0.000 0.750 50 E HN -0.660 7.670 8.360 0.115 0.100 0.458 51 Y N -0.802 119.496 120.300 -0.002 0.000 2.165 51 Y HA -0.289 4.231 4.550 -0.050 0.000 0.286 51 Y C 2.426 178.377 175.900 0.086 0.000 1.155 51 Y CA 3.086 61.196 58.100 0.016 0.000 1.164 51 Y CB -0.507 37.984 38.460 0.052 0.000 0.978 51 Y HN -0.599 7.920 8.280 0.539 0.084 0.513 52 I N -1.415 119.289 120.570 0.223 0.000 2.226 52 I HA -0.669 3.584 4.170 0.138 0.000 0.245 52 I C 1.700 177.891 176.117 0.124 0.000 1.100 52 I CA 4.153 65.522 61.300 0.115 0.000 1.374 52 I CB -0.488 37.510 38.000 -0.004 0.000 1.057 52 I HN -0.110 8.225 8.210 0.221 0.008 0.413 53 S N 0.489 116.252 115.700 0.105 0.000 2.365 53 S HA -0.327 4.191 4.470 0.079 0.000 0.225 53 S C 2.104 176.758 174.600 0.090 0.000 1.039 53 S CA 4.013 62.261 58.200 0.080 0.000 1.033 53 S CB -0.559 62.672 63.200 0.051 0.000 0.887 53 S HN -0.609 7.686 8.310 0.106 0.079 0.447 54 L N 0.590 121.870 121.223 0.095 0.000 2.083 54 L HA -0.186 4.191 4.340 0.062 0.000 0.209 54 L C 2.118 179.155 176.870 0.277 0.000 1.083 54 L CA 2.518 57.432 54.840 0.122 0.000 0.752 54 L CB -1.320 40.733 42.059 -0.010 0.000 0.899 54 L HN -0.573 7.701 8.230 0.076 0.001 0.433 55 A N 0.307 123.318 122.820 0.318 0.000 1.883 55 A HA -0.467 3.819 4.320 -0.058 0.000 0.217 55 A C 1.919 179.622 177.584 0.200 0.000 1.186 55 A CA 3.460 55.565 52.037 0.113 0.000 0.624 55 A CB -0.737 18.243 19.000 -0.034 0.000 0.822 55 A HN -0.012 8.233 8.150 0.300 0.085 0.444 56 K N -1.946 118.559 120.400 0.176 0.000 2.097 56 K HA -0.240 4.371 4.320 0.187 -0.179 0.206 56 K C 2.726 179.396 176.600 0.117 0.000 1.049 56 K CA 2.905 59.285 56.287 0.155 0.000 0.933 56 K CB -0.019 32.554 32.500 0.121 0.000 0.717 56 K HN -0.028 8.318 8.250 0.160 0.000 0.442 57 Q N -0.733 119.128 119.800 0.103 0.000 2.050 57 Q HA -0.262 4.102 4.340 0.040 0.000 0.202 57 Q C 2.500 178.544 176.000 0.073 0.000 0.980 57 Q CA 2.760 58.601 55.803 0.064 0.000 0.840 57 Q CB 0.088 28.854 28.738 0.046 0.000 0.898 57 Q HN -0.497 7.761 8.270 0.112 0.079 0.424 58 V N -2.138 117.850 119.914 0.122 0.000 2.358 58 V HA -0.327 3.833 4.120 0.067 0.000 0.246 58 V C 0.299 176.503 176.094 0.184 0.000 1.047 58 V CA 3.007 65.379 62.300 0.119 0.000 1.035 58 V CB 0.618 32.517 31.823 0.126 0.000 0.658 58 V HN -0.071 8.106 8.190 0.156 0.107 0.452 59 Y N -1.173 119.199 120.300 0.120 0.000 2.386 59 Y HA 0.086 4.698 4.550 0.103 0.000 0.334 59 Y C -2.422 173.547 175.900 0.114 0.000 1.002 59 Y CA -1.470 56.717 58.100 0.146 0.000 1.068 59 Y CB 2.777 41.419 38.460 0.303 0.000 1.203 59 Y HN -0.018 8.344 8.280 0.314 0.107 0.443 60 A N 7.247 129.829 122.820 -0.398 0.000 2.425 60 A HA 0.030 4.323 4.320 -0.044 0.000 0.249 60 A C -0.560 176.974 177.584 -0.083 0.000 1.084 60 A CA 0.290 52.208 52.037 -0.199 0.000 0.781 60 A CB 0.791 19.648 19.000 -0.239 0.000 1.019 60 A HN 0.268 8.007 8.150 -0.684 0.000 0.490 61 N N -3.179 115.554 118.700 0.055 0.000 2.735 61 N HA -0.398 4.400 4.740 0.097 0.000 0.248 61 N C -0.898 174.754 175.510 0.237 0.000 1.083 61 N CA 0.785 53.905 53.050 0.117 0.000 0.703 61 N CB -0.691 37.841 38.487 0.074 0.000 1.005 61 N HN 0.197 8.604 8.380 0.045 0.000 0.550 62 V N -0.941 119.156 119.914 0.305 0.000 2.655 62 V HA -0.209 4.090 4.120 0.297 0.000 0.300 62 V C -0.262 175.931 176.094 0.166 0.000 1.044 62 V CA 0.822 63.293 62.300 0.285 0.000 1.095 62 V CB 0.974 32.973 31.823 0.293 0.000 0.952 62 V HN -0.594 7.742 8.190 0.266 0.014 0.485 63 E N 8.312 128.517 120.200 0.008 0.000 2.191 63 E HA 0.430 4.709 4.350 -0.119 0.000 0.274 63 E C -1.848 174.663 176.600 -0.149 0.000 0.948 63 E CA -1.271 55.068 56.400 -0.101 0.000 0.802 63 E CB 2.486 32.089 29.700 -0.162 0.000 1.137 63 E HN 0.213 8.517 8.360 -0.093 0.000 0.397 64 Y N -2.081 118.019 120.300 -0.334 0.000 2.638 64 Y HA 0.818 5.105 4.550 -0.620 -0.110 0.335 64 Y C -1.932 173.729 175.900 -0.399 0.000 1.155 64 Y CA -2.061 55.689 58.100 -0.584 0.000 1.046 64 Y CB 3.009 40.808 38.460 -1.102 0.000 1.303 64 Y HN 0.174 8.009 8.280 -0.742 0.000 0.460 65 E N -0.081 119.957 120.200 -0.269 0.000 2.356 65 E HA 0.337 4.553 4.350 -0.223 0.000 0.275 65 E C -2.657 173.916 176.600 -0.044 0.000 0.904 65 E CA -1.415 54.874 56.400 -0.185 0.000 0.757 65 E CB 3.897 33.467 29.700 -0.216 0.000 1.232 65 E HN 0.258 8.440 8.360 -0.296 0.000 0.442 66 V N 0.384 120.317 119.914 0.032 0.000 2.487 66 V HA 0.807 5.124 4.120 0.091 -0.143 0.298 66 V C -0.901 175.272 176.094 0.131 0.000 1.028 66 V CA -2.464 59.891 62.300 0.091 0.000 0.860 66 V CB 1.960 33.847 31.823 0.107 0.000 0.991 66 V HN 0.210 8.412 8.190 0.019 0.000 0.427 67 A N 7.358 130.269 122.820 0.153 0.000 2.280 67 A HA 0.323 4.776 4.320 0.222 0.000 0.268 67 A C -1.796 175.867 177.584 0.132 0.000 1.111 67 A CA -1.462 50.678 52.037 0.171 0.000 0.814 67 A CB -1.040 18.055 19.000 0.160 0.000 1.093 67 A HN -0.015 8.229 8.150 0.157 0.000 0.498 68 P HA -0.088 4.357 4.420 0.043 0.000 0.262 68 P C -1.531 175.817 177.300 0.079 0.000 1.182 68 P CA 0.426 63.559 63.100 0.055 0.000 0.761 68 P CB 0.088 31.794 31.700 0.011 0.000 0.795 69 V N 2.323 122.272 119.914 0.058 0.000 2.638 69 V HA 0.178 4.340 4.120 0.070 0.000 0.306 69 V C -0.187 175.928 176.094 0.035 0.000 1.052 69 V CA -1.578 60.754 62.300 0.053 0.000 0.885 69 V CB 2.442 34.289 31.823 0.040 0.000 0.999 69 V HN -0.127 8.090 8.190 0.045 0.000 0.424 70 A N 6.263 129.103 122.820 0.032 0.000 2.287 70 A HA 0.127 4.459 4.320 0.020 0.000 0.273 70 A C 0.651 178.248 177.584 0.021 0.000 1.091 70 A CA -0.699 51.352 52.037 0.024 0.000 0.817 70 A CB 1.043 20.057 19.000 0.023 0.000 1.069 70 A HN -0.138 8.036 8.150 0.040 0.000 0.492 71 D N -0.968 119.443 120.400 0.019 0.000 2.117 71 D HA -0.227 4.427 4.640 0.024 0.000 0.197 71 D C 0.310 176.622 176.300 0.020 0.000 0.987 71 D CA 2.724 56.737 54.000 0.021 0.000 0.829 71 D CB 0.148 40.959 40.800 0.019 0.000 0.961 71 D HN 0.395 8.775 8.370 0.017 0.000 0.460 72 N N -3.000 115.710 118.700 0.016 0.000 2.295 72 N HA 0.065 4.813 4.740 0.012 0.000 0.221 72 N C 0.227 175.745 175.510 0.014 0.000 1.129 72 N CA -0.292 52.765 53.050 0.013 0.000 0.836 72 N CB -0.978 37.515 38.487 0.010 0.000 1.040 72 N HN 0.112 8.501 8.380 0.016 0.000 0.494 73 A N -0.024 122.806 122.820 0.017 0.000 1.933 73 A HA -0.126 4.207 4.320 0.022 0.000 0.218 73 A C 0.330 177.922 177.584 0.013 0.000 1.175 73 A CA 2.439 54.487 52.037 0.017 0.000 0.628 73 A CB 0.091 19.101 19.000 0.015 0.000 0.814 73 A HN -0.511 7.439 8.150 0.018 0.211 0.444 74 T N -8.325 106.240 114.554 0.018 0.000 8.285 74 T HA -0.475 3.899 4.350 0.040 0.000 0.317 74 T C -1.463 173.274 174.700 0.062 0.000 2.029 74 T CA 1.955 64.078 62.100 0.037 0.000 3.092 74 T CB -1.196 67.688 68.868 0.028 0.000 2.254 74 T HN 0.435 8.671 8.240 0.017 0.014 1.172 75 E N -2.542 117.661 120.200 0.005 0.000 2.340 75 E HA 0.712 5.271 4.350 0.045 -0.182 0.273 75 E C -2.100 174.396 176.600 -0.172 0.000 0.891 75 E CA -1.942 54.427 56.400 -0.051 0.000 0.757 75 E CB 3.656 33.294 29.700 -0.104 0.000 1.231 75 E HN -0.641 7.577 8.360 -0.010 0.136 0.439 76 L N 1.725 122.825 121.223 -0.204 0.000 2.356 76 L HA 0.476 4.733 4.340 -0.139 0.000 0.277 76 L C -1.693 175.046 176.870 -0.219 0.000 0.996 76 L CA -0.496 54.239 54.840 -0.175 0.000 0.822 76 L CB 3.790 45.796 42.059 -0.088 0.000 1.256 76 L HN 0.818 8.861 8.230 -0.141 0.103 0.413 77 H N 6.700 125.820 119.070 0.083 0.000 2.581 77 H HA 0.499 5.253 4.556 0.116 -0.129 0.308 77 H C -1.121 174.265 175.328 0.098 0.000 1.040 77 H CA -0.905 55.202 56.048 0.098 0.000 1.231 77 H CB 0.958 30.770 29.762 0.084 0.000 1.396 77 H HN 0.539 8.820 8.280 0.002 0.000 0.467 78 A N 3.897 126.864 122.820 0.246 0.000 2.498 78 A HA 0.966 5.498 4.320 0.105 -0.149 0.298 78 A C -2.307 175.379 177.584 0.170 0.000 1.075 78 A CA -1.706 50.429 52.037 0.164 0.000 0.714 78 A CB 4.083 23.193 19.000 0.183 0.000 1.299 78 A HN 0.359 8.679 8.150 0.282 0.000 0.407 79 R N -1.617 118.871 120.500 -0.019 0.000 2.750 79 R HA 1.027 5.664 4.340 0.209 -0.172 0.281 79 R C -1.317 174.810 176.300 -0.287 0.000 0.972 79 R CA -1.697 54.408 56.100 0.009 0.000 0.912 79 R CB 4.225 34.515 30.300 -0.017 0.000 1.187 79 R HN 0.238 8.431 8.270 -0.129 0.000 0.464 80 F N 0.281 120.188 119.950 -0.073 0.000 2.551 80 F HA 0.546 5.057 4.527 -0.256 -0.137 0.316 80 F C -1.259 174.205 175.800 -0.560 0.000 1.089 80 F CA -1.338 56.449 58.000 -0.355 0.000 0.915 80 F CB 4.588 43.262 39.000 -0.543 0.000 1.186 80 F HN 0.731 9.192 8.300 0.268 0.000 0.456 81 K N 2.066 122.128 120.400 -0.564 0.000 2.358 81 K HA 0.820 5.147 4.320 -0.336 -0.209 0.260 81 K C -1.389 174.718 176.600 -0.822 0.000 0.956 81 K CA -1.348 54.634 56.287 -0.509 0.000 0.834 81 K CB 2.475 34.792 32.500 -0.305 0.000 1.102 81 K HN 0.146 8.090 8.250 -0.510 0.000 0.431 82 F N 5.125 124.919 119.950 -0.260 0.000 3.103 82 F HA 0.171 4.170 4.527 -0.880 0.000 0.165 82 F C 0.422 175.943 175.800 -0.464 0.000 1.556 82 F CA -0.706 56.988 58.000 -0.511 0.000 0.907 82 F CB 1.356 40.169 39.000 -0.312 0.000 1.988 82 F HN -0.087 8.100 8.300 -0.189 0.000 0.364 83 E N -2.248 117.927 120.200 -0.042 0.000 2.614 83 E HA 0.060 4.386 4.350 -0.040 0.000 0.201 83 E C -1.446 175.174 176.600 0.033 0.000 0.889 83 E CA 0.386 56.774 56.400 -0.020 0.000 1.564 83 E CB 2.251 31.978 29.700 0.045 0.000 1.623 83 E HN 0.026 8.443 8.360 0.095 0.000 0.898 84 V N -6.824 113.117 119.914 0.045 0.000 3.078 84 V HA 0.342 4.481 4.120 0.032 0.000 0.311 84 V C 0.110 176.218 176.094 0.022 0.000 1.138 84 V CA -2.695 59.623 62.300 0.031 0.000 1.007 84 V CB 3.347 35.184 31.823 0.023 0.000 1.045 84 V HN -0.829 7.392 8.190 0.052 0.000 0.432 85 S N 2.930 118.643 115.700 0.021 0.000 2.399 85 S HA -0.251 4.245 4.470 0.043 0.000 0.231 85 S C 1.915 176.504 174.600 -0.018 0.000 1.022 85 S CA 3.214 61.426 58.200 0.019 0.000 0.983 85 S CB -0.324 62.889 63.200 0.022 0.000 0.803 85 S HN 0.388 8.711 8.310 0.021 0.000 0.480 86 A N 0.572 123.376 122.820 -0.027 0.000 1.892 86 A HA -0.232 4.067 4.320 -0.035 0.000 0.218 86 A C 2.261 179.781 177.584 -0.106 0.000 1.188 86 A CA 3.118 55.127 52.037 -0.047 0.000 0.631 86 A CB -0.835 18.145 19.000 -0.033 0.000 0.822 86 A HN 0.180 8.306 8.150 -0.012 0.016 0.447 87 E N -2.375 117.720 120.200 -0.175 0.000 2.130 87 E HA -0.353 3.813 4.350 -0.307 0.000 0.196 87 E C 2.273 178.588 176.600 -0.476 0.000 0.998 87 E CA 3.211 59.366 56.400 -0.409 0.000 0.806 87 E CB -0.563 28.738 29.700 -0.663 0.000 0.738 87 E HN -0.199 8.086 8.360 -0.123 0.002 0.459 88 K N -0.322 119.908 120.400 -0.284 0.000 2.026 88 K HA -0.315 3.979 4.320 -0.044 0.000 0.208 88 K C 1.842 178.434 176.600 -0.014 0.000 1.048 88 K CA 3.778 60.024 56.287 -0.068 0.000 0.929 88 K CB -0.326 32.216 32.500 0.069 0.000 0.713 88 K HN -0.341 7.676 8.250 -0.189 0.120 0.439 89 L N -1.124 120.077 121.223 -0.037 0.000 2.017 89 L HA -0.263 4.069 4.340 -0.013 0.000 0.208 89 L C 2.721 179.557 176.870 -0.058 0.000 1.073 89 L CA 3.214 58.035 54.840 -0.031 0.000 0.745 89 L CB -0.900 41.142 42.059 -0.027 0.000 0.894 89 L HN -0.778 7.348 8.230 -0.049 0.075 0.432 90 I N -1.102 119.423 120.570 -0.076 0.000 2.233 90 I HA -0.396 3.725 4.170 -0.082 0.000 0.243 90 I C 2.287 178.345 176.117 -0.098 0.000 1.093 90 I CA 2.212 63.461 61.300 -0.085 0.000 1.380 90 I CB -1.415 36.536 38.000 -0.082 0.000 1.067 90 I HN 0.141 8.298 8.210 -0.088 0.000 0.413 91 F N 1.765 121.557 119.950 -0.263 0.000 2.102 91 F HA -0.464 3.913 4.527 -0.250 0.000 0.298 91 F C 1.512 177.182 175.800 -0.217 0.000 1.105 91 F CA 4.173 62.007 58.000 -0.276 0.000 1.239 91 F CB 0.261 39.019 39.000 -0.404 0.000 0.991 91 F HN 0.507 8.657 8.300 -0.057 0.116 0.474 92 E N -0.151 119.932 120.200 -0.194 0.000 2.106 92 E HA -0.339 3.789 4.350 -0.371 0.000 0.192 92 E C 2.284 178.729 176.600 -0.258 0.000 0.984 92 E CA 2.801 59.061 56.400 -0.234 0.000 0.806 92 E CB -0.518 29.167 29.700 -0.024 0.000 0.750 92 E HN 0.255 8.499 8.360 0.003 0.117 0.458 93 L N -0.488 120.621 121.223 -0.191 0.000 2.017 93 L HA -0.358 3.911 4.340 -0.119 0.000 0.208 93 L C 1.731 178.472 176.870 -0.215 0.000 1.073 93 L CA 3.588 58.334 54.840 -0.156 0.000 0.745 93 L CB -0.108 41.886 42.059 -0.109 0.000 0.894 93 L HN -0.150 7.978 8.230 -0.153 0.010 0.432 94 K N -2.009 118.223 120.400 -0.279 0.000 2.057 94 K HA -0.310 3.873 4.320 -0.229 0.000 0.206 94 K C 2.523 178.862 176.600 -0.435 0.000 1.050 94 K CA 3.757 59.859 56.287 -0.307 0.000 0.935 94 K CB -0.100 32.225 32.500 -0.292 0.000 0.715 94 K HN -0.255 7.829 8.250 -0.277 0.000 0.439 95 T N 2.547 116.699 114.554 -0.670 0.000 2.708 95 T HA -0.408 3.355 4.350 -0.979 0.000 0.266 95 T C 2.085 176.453 174.700 -0.553 0.000 1.037 95 T CA 4.951 66.519 62.100 -0.887 0.000 1.146 95 T CB -0.218 67.907 68.868 -1.238 0.000 0.865 95 T HN 0.171 7.859 8.240 -0.744 0.105 0.435 96 R N 0.373 120.664 120.500 -0.348 0.000 2.075 96 R HA -0.292 3.977 4.340 -0.118 0.000 0.232 96 R C 2.149 178.370 176.300 -0.133 0.000 1.126 96 R CA 3.667 59.667 56.100 -0.166 0.000 0.963 96 R CB -0.200 30.042 30.300 -0.096 0.000 0.858 96 R HN 0.099 8.044 8.270 -0.362 0.108 0.435 97 A N 0.183 122.912 122.820 -0.153 0.000 1.933 97 A HA -0.211 4.075 4.320 -0.056 0.000 0.218 97 A C 1.983 179.507 177.584 -0.099 0.000 1.175 97 A CA 2.868 54.846 52.037 -0.098 0.000 0.628 97 A CB -0.618 18.324 19.000 -0.097 0.000 0.814 97 A HN -0.245 7.789 8.150 -0.195 0.000 0.444 98 L N -1.881 119.240 121.223 -0.171 0.000 2.017 98 L HA -0.369 3.907 4.340 -0.107 0.000 0.208 98 L C 1.710 178.540 176.870 -0.067 0.000 1.073 98 L CA 2.773 57.526 54.840 -0.145 0.000 0.745 98 L CB -0.001 41.905 42.059 -0.256 0.000 0.894 98 L HN 0.097 8.078 8.230 -0.247 0.101 0.432 99 A N -3.060 119.722 122.820 -0.063 0.000 1.897 99 A HA -0.237 4.101 4.320 0.030 0.000 0.215 99 A C 1.708 179.289 177.584 -0.005 0.000 1.181 99 A CA 2.026 54.064 52.037 0.002 0.000 0.620 99 A CB 0.340 19.356 19.000 0.027 0.000 0.821 99 A HN -0.321 7.750 8.150 -0.131 0.000 0.443 100 R N -4.764 115.729 120.500 -0.011 0.000 2.275 100 R HA -0.031 4.328 4.340 0.031 0.000 0.199 100 R C 0.254 176.566 176.300 0.020 0.000 0.989 100 R CA -0.956 55.153 56.100 0.014 0.000 1.016 100 R CB 0.236 30.544 30.300 0.013 0.000 0.918 100 R HN 0.049 8.187 8.270 -0.035 0.112 0.473 101 L N -2.261 118.968 121.223 0.010 0.000 3.879 101 L HA -0.389 4.021 4.340 0.017 -0.059 0.481 101 L C -0.430 176.450 176.870 0.016 0.000 1.232 101 L CA 0.735 55.586 54.840 0.019 0.000 0.736 101 L CB -2.741 39.343 42.059 0.040 0.000 1.511 101 L HN 0.049 8.028 8.230 -0.008 0.246 0.830 102 E N -4.152 116.060 120.200 0.020 0.000 2.474 102 E HA -0.181 4.171 4.350 0.003 0.000 0.194 102 E C -0.499 176.114 176.600 0.022 0.000 1.041 102 E CA -0.352 56.056 56.400 0.013 0.000 0.874 102 E CB 0.491 30.198 29.700 0.010 0.000 0.914 102 E HN -0.775 7.594 8.360 0.015 0.000 0.498 103 H N 0.326 119.368 119.070 -0.046 0.000 2.683 103 H HA -0.045 4.497 4.556 -0.022 0.000 0.339 103 H C -0.334 174.994 175.328 -0.001 0.000 1.081 103 H CA 0.992 57.021 56.048 -0.031 0.000 1.432 103 H CB 0.465 30.198 29.762 -0.047 0.000 1.462 103 H HN -0.447 7.842 8.280 0.120 0.063 0.557 104 H N 3.487 122.053 119.070 -0.841 0.000 4.071 104 H HA -0.396 3.855 4.556 -0.509 0.000 0.256 104 H C -1.515 173.601 175.328 -0.352 0.000 0.616 104 H CA 0.465 56.127 56.048 -0.644 0.000 0.796 104 H CB 0.618 29.924 29.762 -0.759 0.000 1.005 104 H HN 0.332 8.186 8.280 -0.710 0.000 0.466 105 H N 0.293 118.806 119.070 -0.928 0.000 2.523 105 H HA 0.009 4.398 4.556 -0.279 0.000 0.233 105 H C -0.591 174.597 175.328 -0.233 0.000 1.568 105 H CA -0.186 55.586 56.048 -0.461 0.000 1.555 105 H CB 0.435 29.932 29.762 -0.442 0.000 1.644 105 H HN 0.002 6.894 8.280 -2.314 0.000 0.799 106 H N -2.180 116.966 119.070 0.127 0.000 2.836 106 H HA -0.082 4.464 4.556 -0.016 0.000 0.368 106 H C 0.361 175.637 175.328 -0.086 0.000 1.164 106 H CA 0.431 56.537 56.048 0.096 0.000 1.425 106 H CB 0.517 30.435 29.762 0.260 0.000 1.414 106 H HN -0.040 8.635 8.280 0.658 0.000 0.614 107 H N 1.201 119.714 119.070 -0.928 0.000 2.321 107 H HA -0.171 4.110 4.556 -0.457 0.000 0.300 107 H C 0.158 175.149 175.328 -0.562 0.000 1.087 107 H CA 2.841 58.471 56.048 -0.697 0.000 1.319 107 H CB 0.391 29.707 29.762 -0.742 0.000 1.379 107 H HN 0.448 7.822 8.280 -1.510 0.000 0.501 108 H N 0.000 119.054 119.070 -0.027 0.000 2.539 108 H HA 0.000 4.665 4.556 0.181 0.000 0.296 108 H CA 0.000 56.201 56.048 0.255 0.000 1.023 108 H CB 0.000 29.922 29.762 0.266 0.000 1.292 108 H HN 0.000 8.009 8.280 -0.451 0.000 0.496