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 1wjl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMSY SVTLTGPGPW GFRLQGGKDF NMPLTISRIT PGSKAAQSQL DATA SEQUENCE SQGDLVVAID GVNTDTMTHL EAQNKIKSAS YNLSLTLQKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.102 45.100 0.002 0.000 0.502 2 S N 0.735 116.436 115.700 0.002 0.000 2.680 2 S HA 0.664 5.135 4.470 0.002 0.000 0.262 2 S C -1.445 173.156 174.600 0.002 0.000 1.138 2 S CA -0.181 58.020 58.200 0.002 0.000 1.072 2 S CB 0.987 64.188 63.200 0.001 0.000 1.097 2 S HN 0.582 8.893 8.310 0.002 0.000 0.468 3 S N 4.805 120.506 115.700 0.002 0.000 2.605 3 S HA 0.061 4.532 4.470 0.001 0.000 0.324 3 S C -0.978 173.623 174.600 0.003 0.000 0.978 3 S CA 0.518 58.719 58.200 0.002 0.000 0.864 3 S CB 0.842 64.043 63.200 0.002 0.000 1.095 3 S HN 0.262 8.573 8.310 0.002 0.000 0.460 4 G N 2.068 110.869 108.800 0.002 0.000 2.461 4 G HA2 0.363 4.325 3.960 0.004 0.000 0.323 4 G HA3 0.363 4.324 3.960 0.002 0.000 0.323 4 G C -0.869 174.033 174.900 0.004 0.000 1.229 4 G CA -0.426 44.675 45.100 0.003 0.000 0.941 4 G HN 0.020 8.311 8.290 0.002 0.000 0.477 5 S N 2.335 118.038 115.700 0.005 0.000 2.585 5 S HA 0.191 4.665 4.470 0.006 0.000 0.277 5 S C -0.078 174.528 174.600 0.009 0.000 1.241 5 S CA -0.326 57.878 58.200 0.007 0.000 1.041 5 S CB 1.007 64.211 63.200 0.007 0.000 0.987 5 S HN 0.103 8.416 8.310 0.006 0.000 0.512 6 S N 2.654 118.361 115.700 0.011 0.000 2.632 6 S HA 0.328 4.912 4.470 0.018 -0.103 0.289 6 S C -0.855 173.757 174.600 0.019 0.000 1.115 6 S CA -0.804 57.406 58.200 0.016 0.000 0.889 6 S CB 2.583 65.792 63.200 0.015 0.000 1.116 6 S HN -0.263 8.052 8.310 0.009 0.000 0.486 7 G N -0.372 108.445 108.800 0.029 0.000 2.826 7 G HA2 0.220 4.191 3.960 0.017 0.000 0.197 7 G HA3 0.220 4.197 3.960 0.027 0.000 0.197 7 G C -1.346 173.574 174.900 0.034 0.000 1.072 7 G CA 0.197 45.313 45.100 0.027 0.000 0.733 7 G HN 0.248 8.754 8.290 0.040 -0.192 0.674 8 M N -0.534 119.104 119.600 0.065 0.000 2.528 8 M HA 0.151 4.669 4.480 0.064 0.000 0.173 8 M C -2.241 174.180 176.300 0.200 0.000 0.930 8 M CA 0.660 56.013 55.300 0.089 0.000 0.802 8 M CB 2.222 34.849 32.600 0.044 0.000 2.774 8 M HN -0.456 7.882 8.290 0.079 0.000 0.391 9 S N 5.386 121.172 115.700 0.144 0.000 2.465 9 S HA 0.265 4.907 4.470 0.117 -0.102 0.279 9 S C -0.634 174.072 174.600 0.176 0.000 1.201 9 S CA -0.838 57.432 58.200 0.117 0.000 1.053 9 S CB -0.004 63.204 63.200 0.014 0.000 0.953 9 S HN -0.198 8.164 8.310 0.087 0.000 0.488 10 Y N 1.727 122.008 120.300 -0.032 0.000 2.698 10 Y HA 0.487 5.018 4.550 -0.031 0.000 0.332 10 Y C -2.096 173.776 175.900 -0.046 0.000 1.119 10 Y CA -2.792 55.287 58.100 -0.036 0.000 1.109 10 Y CB 1.850 40.289 38.460 -0.036 0.000 1.308 10 Y HN 0.222 8.229 8.280 -0.284 0.103 0.499 11 S N -1.079 114.635 115.700 0.024 0.000 2.627 11 S HA 0.675 5.156 4.470 -0.227 -0.147 0.283 11 S C -1.463 173.142 174.600 0.007 0.000 1.127 11 S CA -1.504 56.647 58.200 -0.082 0.000 0.863 11 S CB 4.108 67.266 63.200 -0.070 0.000 1.121 11 S HN -0.024 8.381 8.310 0.158 0.000 0.479 12 V N 0.063 119.942 119.914 -0.059 0.000 2.656 12 V HA 0.226 4.353 4.120 0.011 0.000 0.307 12 V C -1.167 174.890 176.094 -0.063 0.000 1.051 12 V CA -1.026 61.252 62.300 -0.038 0.000 0.893 12 V CB 2.980 34.764 31.823 -0.064 0.000 0.999 12 V HN 0.679 8.690 8.190 -0.120 0.108 0.426 13 T N 8.076 122.616 114.554 -0.023 0.000 2.947 13 T HA 0.152 4.475 4.350 -0.045 0.000 0.337 13 T C -0.865 173.853 174.700 0.029 0.000 1.139 13 T CA -0.277 61.815 62.100 -0.013 0.000 0.992 13 T CB 0.037 68.909 68.868 0.006 0.000 1.043 13 T HN 0.348 8.588 8.240 0.000 0.000 0.498 14 L N 9.126 130.354 121.223 0.008 0.000 2.352 14 L HA 0.215 4.682 4.340 0.211 0.000 0.272 14 L C -0.243 176.829 176.870 0.337 0.000 1.109 14 L CA -1.242 53.698 54.840 0.168 0.000 0.952 14 L CB -0.346 41.798 42.059 0.140 0.000 1.314 14 L HN 0.521 8.592 8.230 -0.091 0.105 0.427 15 T N 5.890 120.633 114.554 0.315 0.000 2.937 15 T HA -0.226 4.305 4.350 0.302 0.000 0.316 15 T C -0.234 174.786 174.700 0.533 0.000 1.079 15 T CA 2.524 64.827 62.100 0.338 0.000 1.131 15 T CB 0.673 69.663 68.868 0.203 0.000 1.000 15 T HN -0.209 8.165 8.240 0.224 0.000 0.549 16 G N 1.560 110.663 108.800 0.505 0.000 2.441 16 G HA2 0.398 4.467 3.960 0.028 0.000 0.334 16 G HA3 0.398 4.808 3.960 0.471 -0.168 0.334 16 G C -2.419 172.543 174.900 0.103 0.000 1.161 16 G CA -2.560 42.735 45.100 0.325 0.000 0.935 16 G HN 0.162 8.597 8.290 0.418 0.107 0.488 17 P HA 0.151 4.399 4.420 -0.287 0.000 0.274 17 P C -0.585 176.453 177.300 -0.436 0.000 1.231 17 P CA -0.750 62.201 63.100 -0.249 0.000 0.790 17 P CB 1.198 32.775 31.700 -0.205 0.000 0.951 18 G N 0.343 108.528 108.800 -1.025 0.000 2.629 18 G HA2 -0.010 3.669 3.960 -0.469 0.000 0.213 18 G HA3 -0.010 3.231 3.960 -1.323 -0.074 0.213 18 G C -1.364 173.292 174.900 -0.407 0.000 1.425 18 G CA 0.685 45.272 45.100 -0.855 0.000 0.929 18 G HN 0.504 7.889 8.290 -1.508 0.000 0.527 19 P HA 0.085 3.846 4.420 -1.098 0.000 0.277 19 P C -1.402 175.638 177.300 -0.434 0.000 1.271 19 P CA -1.164 61.550 63.100 -0.643 0.000 0.795 19 P CB 0.790 32.271 31.700 -0.366 0.000 1.101 20 W N -1.990 119.338 121.300 0.047 0.000 2.422 20 W HA 0.121 4.922 4.660 0.234 0.000 0.349 20 W C 0.729 177.257 176.519 0.016 0.000 1.062 20 W CA -1.236 56.178 57.345 0.115 0.000 1.497 20 W CB -0.618 28.901 29.460 0.099 0.000 1.407 20 W HN 0.098 7.820 8.180 -0.764 0.000 0.393 21 G N 5.384 114.341 108.800 0.262 0.000 3.581 21 G HA2 0.084 4.086 3.960 0.069 0.000 0.255 21 G HA3 0.084 4.120 3.960 0.127 0.000 0.255 21 G C -2.511 172.534 174.900 0.241 0.000 1.121 21 G CA -0.657 44.537 45.100 0.156 0.000 1.739 21 G HN 0.517 8.987 8.290 0.299 0.000 0.646 22 F N -2.470 117.557 119.950 0.129 0.000 2.581 22 F HA 0.799 5.528 4.527 0.073 -0.158 0.311 22 F C -2.464 173.383 175.800 0.078 0.000 1.113 22 F CA -2.071 55.985 58.000 0.092 0.000 0.935 22 F CB 3.096 42.151 39.000 0.091 0.000 1.232 22 F HN -0.644 7.535 8.300 -0.069 0.079 0.445 23 R N 2.037 122.611 120.500 0.123 0.000 2.674 23 R HA 0.307 4.554 4.340 -0.156 0.000 0.266 23 R C -1.215 175.179 176.300 0.157 0.000 1.016 23 R CA -1.869 54.248 56.100 0.029 0.000 1.062 23 R CB 3.563 33.898 30.300 0.058 0.000 1.142 23 R HN 0.256 8.545 8.270 0.207 0.105 0.517 24 L N 0.017 121.266 121.223 0.043 0.000 2.334 24 L HA 0.474 4.987 4.340 0.084 -0.123 0.270 24 L C -0.142 176.728 176.870 -0.001 0.000 1.018 24 L CA -0.924 53.899 54.840 -0.029 0.000 0.811 24 L CB 2.145 44.068 42.059 -0.228 0.000 1.271 24 L HN 0.206 8.432 8.230 -0.007 0.000 0.443 25 Q N -0.410 119.395 119.800 0.007 0.000 2.359 25 Q HA 0.387 4.836 4.340 0.182 0.000 0.275 25 Q C -0.028 176.037 176.000 0.108 0.000 1.082 25 Q CA -2.704 53.150 55.803 0.084 0.000 0.849 25 Q CB 4.024 32.783 28.738 0.035 0.000 1.377 25 Q HN 0.541 8.722 8.270 -0.012 0.081 0.452 26 G N 0.944 109.782 108.800 0.062 0.000 2.596 26 G HA2 -0.479 3.341 3.960 -0.234 0.000 0.334 26 G HA3 -0.479 3.503 3.960 0.037 0.000 0.334 26 G C -1.266 173.859 174.900 0.375 0.000 1.351 26 G CA 1.027 46.165 45.100 0.062 0.000 0.965 26 G HN 0.453 8.702 8.290 -0.068 0.000 0.533 27 G N -3.064 105.906 108.800 0.284 0.000 2.357 27 G HA2 -0.177 3.869 3.960 0.143 0.000 0.289 27 G HA3 -0.177 3.996 3.960 0.355 0.000 0.289 27 G C -1.269 173.753 174.900 0.203 0.000 1.302 27 G CA -0.383 44.870 45.100 0.254 0.000 0.936 27 G HN -0.983 7.303 8.290 0.201 0.124 0.513 28 K N 1.270 121.750 120.400 0.134 0.000 2.076 28 K HA -0.212 4.156 4.320 0.079 0.000 0.204 28 K C 1.301 177.940 176.600 0.066 0.000 1.051 28 K CA 3.133 59.469 56.287 0.082 0.000 0.949 28 K CB 0.226 32.754 32.500 0.046 0.000 0.726 28 K HN 0.046 8.368 8.250 0.120 0.000 0.443 29 D N -1.159 119.265 120.400 0.040 0.000 2.350 29 D HA -0.207 4.395 4.640 -0.062 0.000 0.216 29 D C 0.324 176.532 176.300 -0.154 0.000 0.968 29 D CA 2.399 56.350 54.000 -0.081 0.000 0.894 29 D CB -1.621 39.081 40.800 -0.164 0.000 0.909 29 D HN 0.369 8.782 8.370 0.072 0.000 0.520 30 F N -2.493 117.481 119.950 0.041 0.000 2.682 30 F HA 0.165 4.703 4.527 0.018 0.000 0.308 30 F C -0.714 175.103 175.800 0.028 0.000 1.093 30 F CA -0.950 57.069 58.000 0.032 0.000 1.244 30 F CB 0.692 39.723 39.000 0.052 0.000 1.052 30 F HN -0.604 7.721 8.300 0.240 0.119 0.573 31 N N -1.342 117.469 118.700 0.185 0.000 2.747 31 N HA -0.420 4.371 4.740 0.085 0.000 0.249 31 N C -1.335 174.242 175.510 0.112 0.000 1.107 31 N CA 1.702 54.822 53.050 0.116 0.000 0.707 31 N CB -1.115 37.428 38.487 0.093 0.000 1.054 31 N HN -0.299 7.971 8.380 0.148 0.199 0.555 32 M N -1.708 117.973 119.600 0.136 0.000 2.619 32 M HA 0.420 4.938 4.480 0.064 0.000 0.297 32 M C -2.748 173.598 176.300 0.076 0.000 1.229 32 M CA -2.265 53.089 55.300 0.090 0.000 0.860 32 M CB 2.983 35.627 32.600 0.074 0.000 1.741 32 M HN 0.284 8.553 8.290 0.182 0.131 0.462 33 P HA 0.069 4.505 4.420 0.027 0.000 0.282 33 P C -1.255 176.059 177.300 0.023 0.000 1.262 33 P CA -0.860 62.257 63.100 0.027 0.000 0.773 33 P CB 0.685 32.394 31.700 0.014 0.000 0.879 34 L N 5.432 126.664 121.223 0.014 0.000 2.678 34 L HA 0.030 4.606 4.340 0.007 -0.232 0.276 34 L C -0.315 176.547 176.870 -0.014 0.000 1.142 34 L CA 0.546 55.383 54.840 -0.004 0.000 0.961 34 L CB -0.012 42.034 42.059 -0.023 0.000 1.291 34 L HN 0.415 8.652 8.230 0.012 0.000 0.476 35 T N 1.423 115.977 114.554 -0.001 0.000 2.950 35 T HA 0.564 5.045 4.350 -0.009 -0.137 0.288 35 T C -0.589 174.125 174.700 0.023 0.000 1.035 35 T CA -2.970 59.133 62.100 0.004 0.000 1.028 35 T CB 3.071 71.946 68.868 0.011 0.000 1.109 35 T HN -0.272 7.972 8.240 0.007 0.000 0.514 36 I N 2.666 123.253 120.570 0.029 0.000 2.460 36 I HA -0.038 4.310 4.170 0.114 -0.110 0.297 36 I C 1.050 177.216 176.117 0.083 0.000 1.139 36 I CA -0.783 60.558 61.300 0.068 0.000 1.340 36 I CB -2.731 35.287 38.000 0.031 0.000 1.444 36 I HN -0.077 8.143 8.210 0.017 0.000 0.557 37 S N 9.624 125.385 115.700 0.101 0.000 2.414 37 S HA -0.294 4.211 4.470 0.058 0.000 0.225 37 S C -0.018 174.631 174.600 0.083 0.000 1.041 37 S CA 3.173 61.423 58.200 0.083 0.000 1.114 37 S CB 0.420 63.678 63.200 0.096 0.000 1.064 37 S HN 0.123 8.503 8.310 0.117 0.000 0.420 38 R N -4.340 116.227 120.500 0.111 0.000 2.869 38 R HA 0.267 4.656 4.340 0.081 0.000 0.263 38 R C -2.145 174.243 176.300 0.146 0.000 1.066 38 R CA -1.656 54.504 56.100 0.101 0.000 0.960 38 R CB 3.785 34.130 30.300 0.076 0.000 1.221 38 R HN -0.828 7.526 8.270 0.140 0.000 0.474 39 I N -0.228 120.415 120.570 0.121 0.000 2.722 39 I HA 0.500 4.969 4.170 0.211 -0.172 0.295 39 I C -0.380 175.800 176.117 0.105 0.000 1.161 39 I CA -1.203 60.185 61.300 0.146 0.000 1.032 39 I CB 4.675 42.752 38.000 0.128 0.000 1.244 39 I HN 0.258 8.522 8.210 0.089 0.000 0.421 40 T N 7.365 121.987 114.554 0.114 0.000 2.832 40 T HA 0.346 4.734 4.350 0.062 0.000 0.296 40 T C -1.782 172.958 174.700 0.066 0.000 0.968 40 T CA -1.502 60.645 62.100 0.078 0.000 1.107 40 T CB 0.159 69.072 68.868 0.074 0.000 0.916 40 T HN 0.929 9.160 8.240 0.153 0.101 0.517 41 P HA -0.058 4.387 4.420 0.041 0.000 0.281 41 P C -0.009 177.311 177.300 0.034 0.000 1.286 41 P CA 0.387 63.510 63.100 0.038 0.000 0.772 41 P CB -0.670 31.047 31.700 0.029 0.000 0.862 42 G N 5.060 113.882 108.800 0.035 0.000 2.195 42 G HA2 -0.280 3.696 3.960 0.027 0.000 0.224 42 G HA3 -0.280 3.695 3.960 0.024 0.000 0.224 42 G C -0.574 174.349 174.900 0.037 0.000 0.990 42 G CA -0.373 44.745 45.100 0.030 0.000 0.639 42 G HN 0.517 8.831 8.290 0.039 0.000 0.514 43 S N 0.296 116.028 115.700 0.053 0.000 2.645 43 S HA 0.150 4.651 4.470 0.051 0.000 0.266 43 S C 1.215 175.866 174.600 0.085 0.000 1.258 43 S CA -0.490 57.752 58.200 0.070 0.000 0.990 43 S CB 1.797 65.058 63.200 0.102 0.000 0.967 43 S HN -0.623 7.664 8.310 0.058 0.058 0.556 44 K N 2.071 122.536 120.400 0.108 0.000 2.147 44 K HA -0.309 4.064 4.320 0.088 0.000 0.205 44 K C 1.891 178.566 176.600 0.126 0.000 1.049 44 K CA 3.290 59.649 56.287 0.120 0.000 0.936 44 K CB -0.432 32.162 32.500 0.157 0.000 0.722 44 K HN 0.768 9.084 8.250 0.110 0.000 0.446 45 A N -3.548 119.369 122.820 0.163 0.000 2.015 45 A HA -0.098 4.267 4.320 0.075 0.000 0.219 45 A C 0.783 178.411 177.584 0.073 0.000 1.163 45 A CA 2.228 54.337 52.037 0.120 0.000 0.646 45 A CB -0.496 18.625 19.000 0.201 0.000 0.806 45 A HN 0.360 8.620 8.150 0.205 0.013 0.448 46 A N -5.430 117.438 122.820 0.079 0.000 2.415 46 A HA 0.197 4.545 4.320 0.046 0.000 0.248 46 A C -0.475 177.134 177.584 0.042 0.000 1.299 46 A CA -0.285 51.785 52.037 0.055 0.000 0.899 46 A CB 0.271 19.305 19.000 0.056 0.000 0.997 46 A HN -0.622 7.426 8.150 0.094 0.158 0.506 47 Q N -2.285 117.542 119.800 0.046 0.000 2.086 47 Q HA 0.216 4.573 4.340 0.027 0.000 0.220 47 Q C -0.737 175.283 176.000 0.033 0.000 0.792 47 Q CA -0.197 55.628 55.803 0.037 0.000 1.062 47 Q CB 1.267 30.029 28.738 0.041 0.000 1.198 47 Q HN -0.089 8.010 8.270 0.057 0.205 0.466 48 S N -1.427 114.292 115.700 0.031 0.000 4.333 48 S HA 0.229 4.713 4.470 0.025 0.000 0.203 48 S C -0.238 174.370 174.600 0.013 0.000 1.107 48 S CA -0.166 58.049 58.200 0.025 0.000 1.753 48 S CB 1.722 64.939 63.200 0.029 0.000 1.009 48 S HN -0.710 7.619 8.310 0.031 0.000 0.779 49 Q N -1.558 118.257 119.800 0.024 0.000 2.140 49 Q HA 0.145 4.473 4.340 -0.020 0.000 0.227 49 Q C -1.334 174.708 176.000 0.070 0.000 0.798 49 Q CA -0.474 55.344 55.803 0.026 0.000 0.987 49 Q CB 1.663 30.438 28.738 0.062 0.000 1.161 49 Q HN 0.055 8.342 8.270 0.028 0.000 0.480 50 L N 2.347 123.589 121.223 0.032 0.000 2.410 50 L HA -0.067 4.454 4.340 0.043 -0.155 0.273 50 L C -0.929 175.951 176.870 0.016 0.000 1.144 50 L CA 1.006 55.845 54.840 -0.002 0.000 0.863 50 L CB 0.430 42.412 42.059 -0.127 0.000 1.140 50 L HN -0.770 7.464 8.230 0.008 0.000 0.463 51 S N 2.458 118.179 115.700 0.035 0.000 2.569 51 S HA 0.306 4.792 4.470 0.027 0.000 0.280 51 S C -1.543 173.080 174.600 0.038 0.000 1.111 51 S CA -0.895 57.323 58.200 0.031 0.000 0.887 51 S CB 3.486 66.697 63.200 0.018 0.000 1.095 51 S HN 0.826 9.662 8.310 0.059 -0.491 0.476 52 Q N 2.786 122.608 119.800 0.038 0.000 2.255 52 Q HA -0.416 4.139 4.340 0.050 -0.185 0.280 52 Q C 1.223 177.243 176.000 0.034 0.000 1.068 52 Q CA 2.173 58.000 55.803 0.041 0.000 0.911 52 Q CB -0.094 28.668 28.738 0.039 0.000 1.157 52 Q HN 0.374 8.665 8.270 0.034 0.000 0.380 53 G N 6.578 115.399 108.800 0.035 0.000 2.284 53 G HA2 -0.400 3.574 3.960 0.024 0.000 0.216 53 G HA3 -0.400 3.576 3.960 0.027 0.000 0.216 53 G C -0.314 174.609 174.900 0.038 0.000 1.009 53 G CA -0.542 44.576 45.100 0.030 0.000 0.625 53 G HN 0.338 8.651 8.290 0.038 0.000 0.501 54 D N 1.924 122.356 120.400 0.053 0.000 2.505 54 D HA -0.291 4.424 4.640 0.126 0.000 0.229 54 D C -1.300 175.017 176.300 0.028 0.000 1.215 54 D CA 2.412 56.461 54.000 0.082 0.000 0.880 54 D CB 0.307 41.168 40.800 0.102 0.000 1.228 54 D HN -0.267 8.063 8.370 0.053 0.071 0.497 55 L N 1.338 122.569 121.223 0.013 0.000 2.295 55 L HA 0.153 4.482 4.340 -0.018 0.000 0.281 55 L C -0.877 175.934 176.870 -0.100 0.000 1.018 55 L CA -0.651 54.172 54.840 -0.028 0.000 0.841 55 L CB 1.223 43.279 42.059 -0.005 0.000 1.218 55 L HN -0.468 7.792 8.230 0.050 0.000 0.424 56 V N 5.688 125.545 119.914 -0.095 0.000 2.555 56 V HA -0.115 4.035 4.120 -0.199 -0.149 0.286 56 V C 0.643 176.675 176.094 -0.103 0.000 1.044 56 V CA 1.547 63.768 62.300 -0.131 0.000 1.026 56 V CB 0.124 31.885 31.823 -0.104 0.000 0.981 56 V HN 1.038 9.079 8.190 -0.062 0.112 0.480 57 V N 2.852 122.690 119.914 -0.127 0.000 2.743 57 V HA 0.435 4.515 4.120 -0.067 0.000 0.237 57 V C -0.975 175.072 176.094 -0.079 0.000 1.113 57 V CA -0.126 62.120 62.300 -0.091 0.000 1.141 57 V CB 1.705 33.469 31.823 -0.098 0.000 0.873 57 V HN 1.201 9.164 8.190 -0.171 0.124 0.486 58 A N -2.614 120.147 122.820 -0.099 0.000 2.435 58 A HA 0.624 4.956 4.320 -0.063 -0.050 0.304 58 A C -2.577 174.949 177.584 -0.096 0.000 1.064 58 A CA -1.921 50.067 52.037 -0.081 0.000 0.727 58 A CB 3.171 22.128 19.000 -0.072 0.000 1.284 58 A HN -0.618 7.455 8.150 -0.129 0.000 0.415 59 I N 2.112 122.636 120.570 -0.077 0.000 2.382 59 I HA 0.090 4.194 4.170 -0.110 0.000 0.285 59 I C -0.466 175.605 176.117 -0.078 0.000 1.007 59 I CA -0.282 60.968 61.300 -0.085 0.000 1.142 59 I CB 1.344 39.306 38.000 -0.064 0.000 1.289 59 I HN 0.921 8.963 8.210 -0.061 0.132 0.453 60 D N 4.979 125.323 120.400 -0.093 0.000 3.076 60 D HA -0.196 4.421 4.640 -0.085 -0.028 0.218 60 D C -0.150 176.117 176.300 -0.055 0.000 1.156 60 D CA 1.588 55.543 54.000 -0.076 0.000 0.921 60 D CB 0.114 40.874 40.800 -0.066 0.000 1.113 60 D HN 0.566 8.749 8.370 -0.112 0.120 0.418 61 G N -4.854 103.911 108.800 -0.059 0.000 2.131 61 G HA2 -0.356 3.573 3.960 -0.051 0.000 0.201 61 G HA3 -0.356 3.581 3.960 -0.039 0.000 0.201 61 G C -1.642 173.234 174.900 -0.039 0.000 1.000 61 G CA -0.011 45.061 45.100 -0.046 0.000 0.680 61 G HN 0.255 8.465 8.290 -0.071 0.037 0.514 62 V N -0.154 119.734 119.914 -0.043 0.000 2.409 62 V HA 0.042 4.145 4.120 -0.028 0.000 0.290 62 V C -0.733 175.339 176.094 -0.038 0.000 1.017 62 V CA -1.793 60.486 62.300 -0.034 0.000 0.841 62 V CB 2.187 33.993 31.823 -0.028 0.000 1.003 62 V HN -0.631 7.487 8.190 -0.053 0.040 0.426 63 N N 7.963 126.643 118.700 -0.033 0.000 2.265 63 N HA -0.197 4.594 4.740 -0.043 -0.077 0.231 63 N C 0.177 175.671 175.510 -0.028 0.000 1.266 63 N CA 2.092 55.122 53.050 -0.033 0.000 0.862 63 N CB 0.645 39.117 38.487 -0.024 0.000 1.100 63 N HN 0.718 9.081 8.380 -0.029 0.000 0.439 64 T N -1.887 112.650 114.554 -0.027 0.000 2.978 64 T HA 0.219 4.560 4.350 -0.015 0.000 0.248 64 T C 0.453 175.151 174.700 -0.004 0.000 1.018 64 T CA 0.895 62.984 62.100 -0.018 0.000 1.026 64 T CB 1.567 70.418 68.868 -0.027 0.000 1.032 64 T HN 0.876 9.033 8.240 -0.032 0.064 0.485 65 D N 0.836 121.232 120.400 -0.006 0.000 2.239 65 D HA -0.258 4.388 4.640 0.011 0.000 0.202 65 D C 0.706 177.010 176.300 0.008 0.000 0.993 65 D CA 2.848 56.850 54.000 0.004 0.000 0.874 65 D CB -0.504 40.295 40.800 -0.001 0.000 0.922 65 D HN -0.127 8.246 8.370 -0.015 -0.013 0.464 66 T N -3.772 110.783 114.554 0.002 0.000 3.040 66 T HA -0.041 4.313 4.350 0.006 0.000 0.252 66 T C -0.404 174.300 174.700 0.007 0.000 1.064 66 T CA 0.309 62.411 62.100 0.003 0.000 1.110 66 T CB 0.967 69.834 68.868 -0.002 0.000 0.921 66 T HN -0.202 8.243 8.240 -0.003 -0.207 0.480 67 M N 2.222 121.826 119.600 0.006 0.000 2.216 67 M HA 0.087 4.572 4.480 0.010 0.000 0.356 67 M C 0.078 176.394 176.300 0.027 0.000 1.205 67 M CA 0.225 55.532 55.300 0.011 0.000 1.122 67 M CB 0.929 33.531 32.600 0.003 0.000 1.571 67 M HN -1.019 7.137 8.290 0.002 0.135 0.464 68 T N 1.534 116.109 114.554 0.035 0.000 2.726 68 T HA -0.084 4.390 4.350 0.074 -0.080 0.294 68 T C 0.762 175.531 174.700 0.114 0.000 1.013 68 T CA -0.560 61.580 62.100 0.066 0.000 0.996 68 T CB 1.126 70.016 68.868 0.037 0.000 1.016 68 T HN 0.105 8.361 8.240 0.025 0.000 0.529 69 H N 2.364 121.478 119.070 0.074 0.000 2.319 69 H HA -0.426 4.201 4.556 0.118 0.000 0.297 69 H C 1.901 177.272 175.328 0.072 0.000 1.097 69 H CA 4.600 60.718 56.048 0.118 0.000 1.285 69 H CB 0.390 30.299 29.762 0.245 0.000 1.368 69 H HN 0.620 9.642 8.280 0.262 -0.585 0.495 70 L N -1.393 119.993 121.223 0.271 0.000 1.961 70 L HA -0.364 4.119 4.340 0.238 0.000 0.210 70 L C 1.811 178.730 176.870 0.081 0.000 1.072 70 L CA 2.817 57.760 54.840 0.172 0.000 0.749 70 L CB -0.517 41.601 42.059 0.097 0.000 0.889 70 L HN -0.372 7.991 8.230 0.222 0.000 0.432 71 E N -1.415 118.819 120.200 0.055 0.000 2.095 71 E HA -0.585 3.779 4.350 0.024 0.000 0.212 71 E C 2.298 178.906 176.600 0.014 0.000 1.044 71 E CA 3.464 59.881 56.400 0.028 0.000 0.857 71 E CB -0.400 29.312 29.700 0.020 0.000 0.764 71 E HN -0.484 7.910 8.360 0.058 0.000 0.462 72 A N -1.621 121.203 122.820 0.006 0.000 1.892 72 A HA -0.376 3.935 4.320 -0.015 0.000 0.218 72 A C 2.418 179.990 177.584 -0.021 0.000 1.188 72 A CA 3.141 55.167 52.037 -0.018 0.000 0.631 72 A CB -0.789 18.187 19.000 -0.041 0.000 0.822 72 A HN 0.281 8.441 8.150 0.017 0.000 0.447 73 Q N -2.255 117.530 119.800 -0.026 0.000 2.061 73 Q HA -0.460 3.846 4.340 -0.056 0.000 0.204 73 Q C 2.631 178.629 176.000 -0.003 0.000 0.984 73 Q CA 3.521 59.309 55.803 -0.025 0.000 0.846 73 Q CB -0.106 28.641 28.738 0.015 0.000 0.902 73 Q HN -0.327 7.856 8.270 -0.020 0.075 0.421 74 N N -0.389 118.320 118.700 0.015 0.000 2.205 74 N HA -0.317 4.438 4.740 0.024 0.000 0.186 74 N C 2.142 177.659 175.510 0.011 0.000 1.015 74 N CA 3.283 56.344 53.050 0.019 0.000 0.862 74 N CB -0.033 38.466 38.487 0.021 0.000 0.986 74 N HN 0.447 8.649 8.380 0.025 0.193 0.429 75 K N 0.439 120.838 120.400 -0.002 0.000 2.097 75 K HA -0.225 4.092 4.320 -0.006 0.000 0.206 75 K C 1.902 178.484 176.600 -0.030 0.000 1.049 75 K CA 2.983 59.262 56.287 -0.014 0.000 0.933 75 K CB -0.266 32.220 32.500 -0.022 0.000 0.717 75 K HN -0.097 8.009 8.250 -0.003 0.143 0.442 76 I N -1.095 119.451 120.570 -0.039 0.000 2.151 76 I HA -0.566 3.485 4.170 -0.199 0.000 0.243 76 I C 1.963 178.092 176.117 0.019 0.000 1.080 76 I CA 3.780 65.025 61.300 -0.093 0.000 1.339 76 I CB -0.182 37.754 38.000 -0.106 0.000 1.039 76 I HN -0.234 7.848 8.210 -0.027 0.112 0.409 77 K N -2.734 117.711 120.400 0.075 0.000 2.025 77 K HA -0.363 4.091 4.320 0.224 0.000 0.207 77 K C 2.079 178.744 176.600 0.108 0.000 1.049 77 K CA 3.092 59.456 56.287 0.129 0.000 0.933 77 K CB -0.413 32.135 32.500 0.081 0.000 0.714 77 K HN -0.800 7.394 8.250 0.041 0.081 0.438 78 S N -0.799 114.935 115.700 0.056 0.000 2.372 78 S HA -0.366 4.131 4.470 0.045 0.000 0.227 78 S C 0.786 175.422 174.600 0.059 0.000 1.044 78 S CA 1.969 60.196 58.200 0.044 0.000 1.050 78 S CB 0.035 63.248 63.200 0.021 0.000 0.901 78 S HN -0.327 7.944 8.310 0.037 0.062 0.447 79 A N -0.648 122.196 122.820 0.041 0.000 2.615 79 A HA -0.270 4.071 4.320 0.035 0.000 0.230 79 A C -0.733 176.943 177.584 0.153 0.000 1.062 79 A CA 1.679 53.744 52.037 0.047 0.000 0.758 79 A CB 0.118 19.059 19.000 -0.097 0.000 0.995 79 A HN -0.179 7.973 8.150 0.005 0.000 0.511 80 S N 1.214 117.013 115.700 0.164 0.000 4.585 80 S HA 0.004 4.588 4.470 0.189 0.000 0.155 80 S C 0.897 175.622 174.600 0.207 0.000 0.954 80 S CA 0.618 58.912 58.200 0.156 0.000 1.213 80 S CB 1.251 64.476 63.200 0.043 0.000 1.901 80 S HN 0.205 8.603 8.310 0.147 0.000 0.805 81 Y N 1.648 122.017 120.300 0.115 0.000 2.069 81 Y HA -0.347 4.264 4.550 0.102 0.000 0.278 81 Y C -0.609 175.377 175.900 0.143 0.000 1.175 81 Y CA 4.372 62.536 58.100 0.106 0.000 1.134 81 Y CB 0.276 38.775 38.460 0.064 0.000 0.965 81 Y HN 0.486 8.893 8.280 0.211 0.000 0.498 82 N N -7.482 111.398 118.700 0.300 0.000 2.416 82 N HA 0.022 5.008 4.740 0.281 -0.078 0.276 82 N C -2.242 173.278 175.510 0.017 0.000 1.261 82 N CA -1.057 52.105 53.050 0.186 0.000 0.790 82 N CB 2.940 41.491 38.487 0.107 0.000 1.554 82 N HN -0.694 7.846 8.380 0.267 0.000 0.481 83 L N 1.167 122.284 121.223 -0.177 0.000 2.356 83 L HA 0.387 4.681 4.340 -0.326 -0.150 0.264 83 L C -0.937 175.755 176.870 -0.297 0.000 1.029 83 L CA -1.162 53.404 54.840 -0.457 0.000 0.897 83 L CB 0.884 42.135 42.059 -1.347 0.000 1.256 83 L HN 0.439 8.472 8.230 -0.100 0.137 0.444 84 S N 6.531 122.122 115.700 -0.182 0.000 2.565 84 S HA 0.824 5.453 4.470 -0.134 -0.239 0.274 84 S C -0.770 173.728 174.600 -0.169 0.000 1.309 84 S CA -0.372 57.742 58.200 -0.142 0.000 1.043 84 S CB 1.056 64.201 63.200 -0.091 0.000 0.939 84 S HN -0.312 8.139 8.310 -0.145 -0.228 0.504 85 L N 5.005 126.122 121.223 -0.177 0.000 2.528 85 L HA 0.266 4.623 4.340 -0.171 -0.120 0.267 85 L C -0.992 175.748 176.870 -0.217 0.000 0.961 85 L CA -0.504 54.215 54.840 -0.202 0.000 0.866 85 L CB 3.579 45.472 42.059 -0.276 0.000 1.248 85 L HN 0.665 8.799 8.230 -0.160 0.000 0.404 86 T N 7.116 121.547 114.554 -0.206 0.000 2.728 86 T HA 0.310 4.622 4.350 -0.276 -0.128 0.296 86 T C -1.099 173.388 174.700 -0.355 0.000 0.940 86 T CA 0.433 62.381 62.100 -0.252 0.000 1.013 86 T CB 0.028 68.794 68.868 -0.169 0.000 0.912 86 T HN 1.121 9.134 8.240 -0.169 0.126 0.484 87 L N 6.160 126.993 121.223 -0.649 0.000 2.335 87 L HA 0.833 5.061 4.340 -0.444 -0.155 0.268 87 L C -0.724 175.662 176.870 -0.806 0.000 1.016 87 L CA -2.059 52.297 54.840 -0.807 0.000 0.805 87 L CB 2.573 44.009 42.059 -1.037 0.000 1.311 87 L HN 1.030 8.663 8.230 -0.815 0.108 0.456 88 Q N -1.697 117.873 119.800 -0.384 0.000 2.359 88 Q HA 0.264 4.695 4.340 -0.020 -0.104 0.274 88 Q C -1.584 174.548 176.000 0.221 0.000 1.074 88 Q CA -1.560 54.219 55.803 -0.041 0.000 0.810 88 Q CB 4.742 33.456 28.738 -0.041 0.000 1.342 88 Q HN 0.504 8.531 8.270 -0.247 0.094 0.427 89 K N 5.007 125.572 120.400 0.276 0.000 2.310 89 K HA 0.053 4.504 4.320 0.218 0.000 0.290 89 K C -0.340 176.314 176.600 0.089 0.000 1.077 89 K CA -0.669 55.728 56.287 0.184 0.000 0.922 89 K CB 0.225 32.787 32.500 0.103 0.000 1.057 89 K HN 0.148 8.426 8.250 0.246 0.120 0.479 90 S N 0.000 115.743 115.700 0.071 0.000 2.498 90 S HA 0.000 4.492 4.470 0.037 0.000 0.327 90 S CA 0.000 58.224 58.200 0.041 0.000 1.107 90 S CB 0.000 63.220 63.200 0.033 0.000 0.593 90 S HN 0.000 8.361 8.310 0.085 0.000 0.517