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 1txa_1_A DATA FIRST_RESID 1 DATA SEQUENCE TKcYVTPDAT SQTcPDGQDI cYTKTWcDGF cSSRGKRIDL GcAATcPKVK DATA SEQUENCE PGVDIKccST DNcNPFPTWK RKH 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 T HA 0.000 4.303 4.350 -0.078 0.000 0.000 1 T C 0.000 174.658 174.700 -0.070 0.000 0.000 1 T CA 0.000 62.059 62.100 -0.068 0.000 0.000 1 T CB 0.000 68.821 68.868 -0.078 0.000 0.000 2 K N -0.696 119.639 120.400 -0.109 0.000 2.007 2 K HA 0.185 4.506 4.320 -0.053 -0.032 0.251 2 K C -2.063 174.466 176.600 -0.117 0.000 0.799 2 K CA -1.693 54.544 56.287 -0.083 0.000 0.656 2 K CB 2.550 35.019 32.500 -0.052 0.000 1.646 2 K HN -0.326 7.904 8.250 -0.161 -0.077 0.479 3 c N -4.247 114.312 118.600 -0.069 0.000 2.369 3 c HA 0.610 5.280 4.570 -0.086 -0.151 0.070 3 c C -1.654 172.462 174.090 0.043 0.000 2.339 3 c CA -2.419 53.888 56.329 -0.037 0.000 1.698 3 c CB 1.136 43.657 42.510 0.019 0.000 2.625 3 c HN 0.168 8.386 8.230 -0.020 0.000 0.323 4 Y N -3.818 116.471 120.300 -0.018 0.000 2.820 4 Y HA -0.191 4.334 4.550 -0.040 0.000 0.373 4 Y C -0.363 175.510 175.900 -0.045 0.000 1.303 4 Y CA -0.231 57.850 58.100 -0.031 0.000 1.058 4 Y CB -0.221 38.229 38.460 -0.016 0.000 3.474 4 Y HN -0.359 8.023 8.280 0.170 0.000 0.306 5 V N -5.735 114.197 119.914 0.030 0.000 2.950 5 V HA 0.149 4.284 4.120 0.025 0.000 0.231 5 V C -0.513 175.560 176.094 -0.035 0.000 1.205 5 V CA -0.203 62.082 62.300 -0.025 0.000 1.239 5 V CB 0.958 32.720 31.823 -0.102 0.000 1.050 5 V HN 0.070 8.180 8.190 -0.133 0.000 0.498 6 T N 2.625 117.038 114.554 -0.236 0.000 2.466 6 T HA -0.164 4.104 4.350 -0.136 0.000 0.234 6 T C -1.668 173.035 174.700 0.006 0.000 1.069 6 T CA 1.473 63.472 62.100 -0.169 0.000 1.271 6 T CB -0.649 68.061 68.868 -0.263 0.000 1.048 6 T HN -0.183 7.821 8.240 -0.395 0.000 0.487 7 P HA 0.242 4.841 4.420 0.227 -0.043 0.287 7 P C -1.301 176.110 177.300 0.186 0.000 1.307 7 P CA -0.418 62.822 63.100 0.235 0.000 0.777 7 P CB 1.147 33.133 31.700 0.475 0.000 0.883 8 D N 3.240 123.732 120.400 0.154 0.000 1.948 8 D HA -0.026 4.681 4.640 0.112 0.000 0.376 8 D C -0.864 175.492 176.300 0.093 0.000 1.209 8 D CA 0.587 54.653 54.000 0.110 0.000 1.207 8 D CB 1.548 42.395 40.800 0.079 0.000 1.980 8 D HN 0.364 8.834 8.370 0.165 0.000 0.471 9 A N -0.986 121.899 122.820 0.108 0.000 3.184 9 A HA 0.509 4.874 4.320 0.075 0.000 0.206 9 A C -1.620 176.037 177.584 0.122 0.000 1.262 9 A CA -0.340 51.756 52.037 0.098 0.000 0.891 9 A CB 1.031 20.092 19.000 0.101 0.000 1.526 9 A HN -0.187 8.038 8.150 0.126 0.000 0.508 10 T N -5.454 109.163 114.554 0.105 0.000 2.771 10 T HA -0.075 4.351 4.350 0.126 0.000 0.290 10 T C -0.500 174.295 174.700 0.157 0.000 1.005 10 T CA -0.822 61.343 62.100 0.108 0.000 0.944 10 T CB 1.154 70.056 68.868 0.057 0.000 1.147 10 T HN -0.082 8.216 8.240 0.095 0.000 0.534 11 S N -0.230 115.554 115.700 0.139 0.000 2.359 11 S HA 0.281 5.030 4.470 0.464 0.000 0.148 11 S C -1.687 172.902 174.600 -0.018 0.000 1.610 11 S CA -0.423 57.945 58.200 0.280 0.000 1.274 11 S CB -0.307 63.083 63.200 0.318 0.000 1.380 11 S HN 0.104 8.468 8.310 0.090 0.000 0.380 12 Q N 0.008 119.677 119.800 -0.220 0.000 2.878 12 Q HA 0.389 4.712 4.340 -0.353 -0.194 0.232 12 Q C -1.418 174.364 176.000 -0.364 0.000 0.893 12 Q CA -0.979 54.652 55.803 -0.286 0.000 0.742 12 Q CB 2.242 30.903 28.738 -0.128 0.000 1.354 12 Q HN -0.442 7.748 8.270 -0.133 0.000 0.466 13 T N -0.792 113.394 114.554 -0.613 0.000 2.671 13 T HA 0.330 4.526 4.350 -0.256 0.000 0.300 13 T C -1.207 173.289 174.700 -0.339 0.000 1.238 13 T CA -1.652 60.177 62.100 -0.451 0.000 1.020 13 T CB 2.029 70.602 68.868 -0.493 0.000 1.503 13 T HN 0.222 7.942 8.240 -0.866 0.000 0.497 14 c N 0.662 119.166 118.600 -0.160 0.000 3.106 14 c HA -0.171 4.387 4.570 -0.020 0.000 0.292 14 c C -1.069 172.990 174.090 -0.052 0.000 1.009 14 c CA -0.454 55.843 56.329 -0.053 0.000 2.579 14 c CB -1.299 41.217 42.510 0.010 0.000 1.535 14 c HN 0.426 8.576 8.230 -0.133 0.000 0.470 15 P HA -0.127 4.367 4.420 -0.044 -0.100 0.212 15 P C -0.345 176.943 177.300 -0.019 0.000 1.180 15 P CA 1.276 64.355 63.100 -0.035 0.000 0.906 15 P CB 0.485 32.168 31.700 -0.029 0.000 0.782 16 D N -0.942 119.452 120.400 -0.011 0.000 2.947 16 D HA -0.357 4.281 4.640 -0.004 0.000 0.540 16 D C 1.077 177.374 176.300 -0.005 0.000 0.783 16 D CA 2.199 56.197 54.000 -0.004 0.000 1.558 16 D CB -0.316 40.487 40.800 0.004 0.000 0.353 16 D HN 0.187 8.551 8.370 -0.010 0.000 0.433 17 G N -2.103 106.695 108.800 -0.003 0.000 3.434 17 G HA2 0.151 4.108 3.960 -0.005 0.000 0.192 17 G HA3 0.151 4.318 3.960 -0.002 -0.208 0.192 17 G C -1.480 173.416 174.900 -0.007 0.000 1.704 17 G CA 0.319 45.416 45.100 -0.004 0.000 0.936 17 G HN 0.232 8.528 8.290 -0.001 -0.006 0.623 18 Q N -2.341 117.456 119.800 -0.003 0.000 1.469 18 Q HA 0.030 4.367 4.340 -0.005 0.000 0.142 18 Q C -1.546 174.454 176.000 -0.001 0.000 0.735 18 Q CA -0.100 55.701 55.803 -0.003 0.000 0.682 18 Q CB 1.102 29.838 28.738 -0.004 0.000 1.162 18 Q HN 0.206 8.476 8.270 0.000 0.000 0.341 19 D N -0.955 119.447 120.400 0.004 0.000 3.680 19 D HA 0.427 5.069 4.640 0.003 0.000 0.177 19 D C -1.944 174.366 176.300 0.017 0.000 1.239 19 D CA -0.734 53.270 54.000 0.007 0.000 1.316 19 D CB 3.152 43.957 40.800 0.008 0.000 1.156 19 D HN -0.101 8.272 8.370 0.004 0.000 0.384 20 I N -7.433 113.157 120.570 0.033 0.000 3.181 20 I HA 0.389 4.652 4.170 0.036 -0.071 0.311 20 I C -1.932 174.234 176.117 0.081 0.000 1.287 20 I CA -1.821 59.509 61.300 0.050 0.000 0.958 20 I CB 3.219 41.250 38.000 0.051 0.000 1.294 20 I HN -0.243 7.989 8.210 0.036 0.000 0.467 21 c N 1.654 120.306 118.600 0.086 0.000 2.307 21 c HA 0.444 5.091 4.570 0.129 0.000 0.340 21 c C -0.996 173.197 174.090 0.173 0.000 1.275 21 c CA -0.301 56.095 56.329 0.112 0.000 1.811 21 c CB -0.391 42.157 42.510 0.063 0.000 2.372 21 c HN 0.424 8.695 8.230 0.068 0.000 0.531 22 Y N 5.998 126.320 120.300 0.036 0.000 2.425 22 Y HA 1.009 5.763 4.550 0.023 -0.189 0.344 22 Y C -2.234 173.686 175.900 0.033 0.000 0.969 22 Y CA -2.600 55.518 58.100 0.029 0.000 1.052 22 Y CB 3.565 42.039 38.460 0.024 0.000 1.215 22 Y HN 0.286 8.737 8.280 0.285 0.000 0.451 23 T N 5.778 120.130 114.554 -0.337 0.000 2.841 23 T HA 0.546 4.698 4.350 -0.610 -0.169 0.285 23 T C -1.396 173.075 174.700 -0.382 0.000 0.991 23 T CA -1.513 60.333 62.100 -0.424 0.000 0.966 23 T CB 1.466 70.227 68.868 -0.178 0.000 0.962 23 T HN 0.788 8.970 8.240 -0.098 0.000 0.438 24 K N 6.771 126.909 120.400 -0.435 0.000 2.371 24 K HA 1.077 5.591 4.320 -0.068 -0.235 0.251 24 K C -0.795 175.770 176.600 -0.058 0.000 0.934 24 K CA -2.103 54.099 56.287 -0.141 0.000 0.798 24 K CB 3.947 36.457 32.500 0.016 0.000 1.204 24 K HN 0.803 8.618 8.250 -0.532 0.116 0.427 25 T N 2.968 117.535 114.554 0.022 0.000 2.560 25 T HA 0.340 4.793 4.350 0.173 0.000 0.208 25 T C -2.385 172.456 174.700 0.236 0.000 0.757 25 T CA -0.768 61.405 62.100 0.122 0.000 1.366 25 T CB 1.015 69.919 68.868 0.061 0.000 1.689 25 T HN 0.921 9.044 8.240 0.003 0.119 0.447 26 W N 0.105 121.359 121.300 -0.076 0.000 4.502 26 W HA 0.229 4.861 4.660 -0.047 0.000 0.167 26 W C -0.776 175.691 176.519 -0.087 0.000 3.423 26 W CA 1.488 58.794 57.345 -0.065 0.000 1.274 26 W CB 1.574 30.998 29.460 -0.061 0.000 2.073 26 W HN -0.184 8.137 8.180 0.234 0.000 0.398 27 c N -2.429 116.261 118.600 0.150 0.000 2.399 27 c HA 0.239 4.717 4.570 -0.153 0.000 0.348 27 c C -1.449 172.574 174.090 -0.112 0.000 1.183 27 c CA -0.171 56.126 56.329 -0.053 0.000 2.023 27 c CB 2.461 44.958 42.510 -0.021 0.000 2.361 27 c HN 0.067 8.464 8.230 0.278 0.000 0.521 28 D N 0.262 120.517 120.400 -0.242 0.000 2.337 28 D HA 0.113 4.641 4.640 -0.187 0.000 0.238 28 D C -0.705 175.376 176.300 -0.366 0.000 1.331 28 D CA 0.758 54.619 54.000 -0.231 0.000 0.967 28 D CB 0.362 41.069 40.800 -0.155 0.000 1.382 28 D HN 0.247 8.415 8.370 -0.337 0.000 0.549 29 G N 2.347 110.892 108.800 -0.424 0.000 3.914 29 G HA2 -0.102 3.750 3.960 -0.181 0.000 0.187 29 G HA3 -0.102 3.627 3.960 -0.385 0.000 0.187 29 G C -0.861 173.938 174.900 -0.168 0.000 0.927 29 G CA 1.270 46.175 45.100 -0.324 0.000 0.893 29 G HN 0.544 8.618 8.290 -0.359 0.000 0.354 30 F N -3.008 116.942 119.950 -0.001 0.000 2.925 30 F HA 0.376 4.904 4.527 0.002 0.000 0.355 30 F C 0.199 176.006 175.800 0.011 0.000 1.073 30 F CA -1.443 56.559 58.000 0.004 0.000 1.127 30 F CB -1.421 37.581 39.000 0.002 0.000 1.123 30 F HN -0.813 6.778 8.300 -1.182 0.000 0.551 31 c N -1.083 117.639 118.600 0.205 0.000 2.524 31 c HA 0.392 5.177 4.570 0.358 0.000 0.284 31 c C 0.359 174.518 174.090 0.116 0.000 1.346 31 c CA 0.967 57.449 56.329 0.253 0.000 1.739 31 c CB 0.580 43.218 42.510 0.214 0.000 2.119 31 c HN -0.031 8.113 8.230 -0.143 0.000 0.501 32 S N -0.221 115.502 115.700 0.037 0.000 2.949 32 S HA 0.068 4.547 4.470 0.015 0.000 0.246 32 S C -0.483 174.087 174.600 -0.050 0.000 0.899 32 S CA -0.165 58.035 58.200 -0.001 0.000 1.091 32 S CB 0.544 63.734 63.200 -0.016 0.000 1.199 32 S HN -0.133 8.175 8.310 -0.005 0.000 0.507 33 S N 1.191 116.871 115.700 -0.033 0.000 2.906 33 S HA -0.077 4.334 4.470 -0.098 0.000 0.234 33 S C -0.351 174.204 174.600 -0.076 0.000 0.973 33 S CA 0.702 58.863 58.200 -0.065 0.000 1.036 33 S CB -0.620 62.562 63.200 -0.030 0.000 0.798 33 S HN 0.079 8.394 8.310 0.010 0.000 0.498 34 R N -2.604 117.828 120.500 -0.114 0.000 2.468 34 R HA 0.196 4.512 4.340 -0.082 -0.026 0.352 34 R C -0.762 175.324 176.300 -0.356 0.000 0.858 34 R CA 0.196 56.225 56.100 -0.119 0.000 1.108 34 R CB 1.901 32.209 30.300 0.014 0.000 1.741 34 R HN 0.041 8.111 8.270 -0.106 0.137 0.504 35 G N 0.152 108.722 108.800 -0.385 0.000 2.760 35 G HA2 0.142 3.643 3.960 -0.766 0.000 0.214 35 G HA3 0.142 3.906 3.960 -0.327 0.000 0.214 35 G C -1.604 172.855 174.900 -0.736 0.000 1.212 35 G CA 0.550 45.312 45.100 -0.564 0.000 0.858 35 G HN -0.062 8.043 8.290 -0.308 0.000 0.611 36 K N -2.317 117.836 120.400 -0.412 0.000 2.214 36 K HA 0.074 4.187 4.320 -0.345 0.000 0.259 36 K C -2.254 174.224 176.600 -0.204 0.000 0.675 36 K CA 0.014 56.115 56.287 -0.311 0.000 0.540 36 K CB 1.331 33.676 32.500 -0.259 0.000 1.349 36 K HN -0.913 7.158 8.250 -0.297 0.000 0.369 37 R N -4.671 115.736 120.500 -0.154 0.000 1.537 37 R HA -0.023 4.261 4.340 -0.093 0.000 0.030 37 R C -2.373 173.870 176.300 -0.094 0.000 0.810 37 R CA 0.853 56.897 56.100 -0.094 0.000 3.416 37 R CB 1.504 31.776 30.300 -0.047 0.000 0.746 37 R HN 0.104 8.275 8.270 -0.165 0.000 0.576 38 I N -2.135 118.360 120.570 -0.125 0.000 2.619 38 I HA 0.198 4.308 4.170 -0.100 0.000 0.292 38 I C -2.225 173.801 176.117 -0.152 0.000 1.100 38 I CA -1.300 59.924 61.300 -0.126 0.000 1.043 38 I CB 2.998 40.919 38.000 -0.131 0.000 1.239 38 I HN -0.627 7.496 8.210 -0.146 0.000 0.420 39 D N 3.600 123.904 120.400 -0.160 0.000 2.340 39 D HA 0.212 4.752 4.640 -0.166 0.000 0.240 39 D C -2.275 173.846 176.300 -0.298 0.000 1.001 39 D CA -2.062 51.835 54.000 -0.172 0.000 0.888 39 D CB 2.859 43.598 40.800 -0.102 0.000 1.310 39 D HN -0.189 8.085 8.370 -0.159 0.000 0.474 40 L N -5.881 115.173 121.223 -0.282 0.000 2.671 40 L HA 0.929 4.978 4.340 -0.730 -0.148 0.259 40 L C -1.047 175.771 176.870 -0.088 0.000 1.021 40 L CA -1.154 53.481 54.840 -0.341 0.000 0.871 40 L CB 3.590 45.558 42.059 -0.151 0.000 1.472 40 L HN 0.142 8.271 8.230 -0.169 0.000 0.410 41 G N -1.978 106.887 108.800 0.109 0.000 2.619 41 G HA2 0.401 4.506 3.960 0.242 0.000 0.305 41 G HA3 0.401 4.692 3.960 0.551 0.000 0.305 41 G C -2.407 172.704 174.900 0.351 0.000 1.330 41 G CA -0.228 45.084 45.100 0.353 0.000 0.789 41 G HN 0.494 8.790 8.290 0.010 0.000 0.487 42 c N 1.273 120.021 118.600 0.247 0.000 2.203 42 c HA 0.635 5.448 4.570 0.152 -0.152 0.325 42 c C 1.265 175.419 174.090 0.106 0.000 1.156 42 c CA -3.217 53.202 56.329 0.151 0.000 1.597 42 c CB -2.407 40.160 42.510 0.094 0.000 2.148 42 c HN 0.259 8.623 8.230 0.224 0.000 0.472 43 A N 7.371 130.260 122.820 0.115 0.000 2.665 43 A HA -0.280 3.987 4.320 -0.089 0.000 0.267 43 A C -0.806 176.733 177.584 -0.075 0.000 1.243 43 A CA 1.900 53.934 52.037 -0.004 0.000 1.029 43 A CB 0.390 19.407 19.000 0.028 0.000 1.110 43 A HN 0.102 8.348 8.150 0.159 0.000 0.538 44 A N -1.712 121.027 122.820 -0.135 0.000 2.503 44 A HA 0.052 4.332 4.320 -0.066 0.000 0.208 44 A C -1.948 175.568 177.584 -0.113 0.000 2.086 44 A CA 0.495 52.465 52.037 -0.111 0.000 1.519 44 A CB 0.214 19.133 19.000 -0.136 0.000 0.877 44 A HN 0.203 8.253 8.150 -0.166 0.000 0.589 45 T N -3.257 111.239 114.554 -0.097 0.000 2.010 45 T HA -0.164 4.163 4.350 -0.039 0.000 0.643 45 T C -1.232 173.424 174.700 -0.075 0.000 1.080 45 T CA -0.212 61.847 62.100 -0.068 0.000 2.931 45 T CB -0.212 68.621 68.868 -0.059 0.000 1.967 45 T HN -0.528 7.659 8.240 -0.088 0.000 0.413 46 c N 4.206 122.794 118.600 -0.020 0.000 2.225 46 c HA 0.271 4.840 4.570 -0.001 0.000 0.323 46 c C -0.955 173.137 174.090 0.003 0.000 1.164 46 c CA -2.167 54.166 56.329 0.008 0.000 1.565 46 c CB -1.164 41.376 42.510 0.051 0.000 2.124 46 c HN 0.215 8.440 8.230 -0.009 0.000 0.461 47 P HA 0.221 4.638 4.420 -0.004 0.000 0.345 47 P C -1.455 175.848 177.300 0.005 0.000 1.344 47 P CA -0.154 62.944 63.100 -0.004 0.000 0.803 47 P CB 0.847 32.539 31.700 -0.012 0.000 1.876 48 K N -3.833 116.567 120.400 0.001 0.000 3.306 48 K HA 0.207 4.529 4.320 0.005 0.000 0.169 48 K C -2.034 174.565 176.600 -0.002 0.000 1.110 48 K CA -0.556 55.731 56.287 0.001 0.000 0.783 48 K CB -0.237 32.263 32.500 -0.000 0.000 0.958 48 K HN -0.077 8.171 8.250 -0.002 0.000 0.581 49 V N 1.242 121.156 119.914 0.000 0.000 2.524 49 V HA 0.374 4.490 4.120 -0.006 0.000 0.297 49 V C -1.514 174.579 176.094 -0.002 0.000 1.035 49 V CA -0.057 62.241 62.300 -0.003 0.000 0.867 49 V CB 2.674 34.495 31.823 -0.003 0.000 1.004 49 V HN -0.058 8.134 8.190 0.004 0.000 0.426 50 K N 5.932 126.326 120.400 -0.010 0.000 2.557 50 K HA 0.487 4.801 4.320 -0.011 0.000 0.257 50 K C -2.626 173.955 176.600 -0.031 0.000 0.933 50 K CA -1.462 54.815 56.287 -0.017 0.000 0.820 50 K CB 2.223 34.712 32.500 -0.017 0.000 1.330 50 K HN 0.056 8.297 8.250 -0.014 0.000 0.432 51 P HA 0.088 4.477 4.420 -0.051 0.000 0.195 51 P C -0.268 176.980 177.300 -0.086 0.000 1.086 51 P CA 0.294 63.356 63.100 -0.063 0.000 0.798 51 P CB 0.497 32.155 31.700 -0.070 0.000 0.679 52 G N -2.113 106.606 108.800 -0.134 0.000 2.848 52 G HA2 0.059 3.941 3.960 -0.131 0.000 0.213 52 G HA3 0.059 3.888 3.960 -0.219 0.000 0.213 52 G C -0.422 174.355 174.900 -0.206 0.000 1.101 52 G CA -0.455 44.541 45.100 -0.173 0.000 0.778 52 G HN 0.074 8.277 8.290 -0.145 0.000 0.536 53 V N -2.561 117.234 119.914 -0.199 0.000 2.811 53 V HA 0.139 4.359 4.120 -0.225 -0.235 0.302 53 V C -0.991 175.053 176.094 -0.082 0.000 1.063 53 V CA -2.537 59.665 62.300 -0.164 0.000 1.088 53 V CB 0.772 32.533 31.823 -0.104 0.000 0.982 53 V HN -0.754 7.330 8.190 -0.176 0.000 0.485 54 D N 4.246 124.608 120.400 -0.064 0.000 2.295 54 D HA 0.082 4.693 4.640 -0.047 0.000 0.248 54 D C -1.150 175.140 176.300 -0.017 0.000 1.154 54 D CA 0.590 54.562 54.000 -0.046 0.000 0.857 54 D CB 1.133 41.897 40.800 -0.060 0.000 1.117 54 D HN -0.098 8.234 8.370 -0.064 0.000 0.468 55 I N 2.827 123.400 120.570 0.005 0.000 2.466 55 I HA 0.675 5.074 4.170 0.027 -0.213 0.289 55 I C -0.942 175.202 176.117 0.045 0.000 1.026 55 I CA -1.683 59.644 61.300 0.045 0.000 1.078 55 I CB 2.458 40.518 38.000 0.100 0.000 1.249 55 I HN 0.166 8.374 8.210 -0.004 0.000 0.429 56 K N 4.952 125.382 120.400 0.050 0.000 2.378 56 K HA 0.534 4.883 4.320 0.048 0.000 0.252 56 K C -2.344 174.315 176.600 0.098 0.000 0.931 56 K CA -1.838 54.480 56.287 0.051 0.000 0.794 56 K CB 2.982 35.495 32.500 0.021 0.000 1.181 56 K HN 0.637 8.912 8.250 0.041 0.000 0.425 57 c N 0.629 119.286 118.600 0.096 0.000 2.898 57 c HA 0.997 5.877 4.570 0.149 -0.221 0.304 57 c C -0.696 173.436 174.090 0.069 0.000 1.237 57 c CA -0.913 55.485 56.329 0.114 0.000 1.529 57 c CB 2.975 45.552 42.510 0.111 0.000 2.021 57 c HN 0.359 8.631 8.230 0.070 0.000 0.474 58 c N 2.203 120.842 118.600 0.065 0.000 2.931 58 c HA 0.492 5.083 4.570 0.036 0.000 0.370 58 c C -1.960 172.152 174.090 0.036 0.000 1.071 58 c CA -1.784 54.570 56.329 0.042 0.000 1.266 58 c CB 1.939 44.471 42.510 0.036 0.000 1.691 58 c HN 1.129 9.408 8.230 0.081 0.000 0.511 59 S N 4.173 119.888 115.700 0.025 0.000 2.624 59 S HA 0.881 5.557 4.470 0.019 -0.195 0.263 59 S C 0.413 175.020 174.600 0.011 0.000 1.287 59 S CA 0.507 58.718 58.200 0.017 0.000 0.990 59 S CB 1.079 64.286 63.200 0.012 0.000 0.950 59 S HN 0.172 8.495 8.310 0.022 0.000 0.561 60 T N -1.296 113.261 114.554 0.005 0.000 2.601 60 T HA -0.221 4.127 4.350 -0.003 0.000 0.119 60 T C -2.513 172.184 174.700 -0.005 0.000 2.862 60 T CA 0.797 62.896 62.100 -0.001 0.000 1.043 60 T CB -0.235 68.631 68.868 -0.003 0.000 2.592 60 T HN -0.204 8.040 8.240 0.006 0.000 0.234 61 D N -2.108 118.285 120.400 -0.012 0.000 3.041 61 D HA 0.262 5.007 4.640 -0.020 -0.117 0.201 61 D C -0.571 175.713 176.300 -0.026 0.000 1.432 61 D CA 0.802 54.789 54.000 -0.022 0.000 1.469 61 D CB 1.285 42.069 40.800 -0.028 0.000 1.051 61 D HN -0.036 8.326 8.370 -0.013 0.000 0.203 62 N N -0.555 118.123 118.700 -0.035 0.000 2.467 62 N HA -0.113 4.744 4.740 -0.055 -0.150 0.184 62 N C 0.299 175.785 175.510 -0.039 0.000 1.106 62 N CA 0.518 53.540 53.050 -0.047 0.000 0.892 62 N CB -0.157 38.297 38.487 -0.054 0.000 0.969 62 N HN 0.236 8.596 8.380 -0.033 0.000 0.454 63 c N -1.688 116.895 118.600 -0.028 0.000 5.666 63 c HA -0.338 4.222 4.570 -0.017 0.000 0.316 63 c C -0.418 173.639 174.090 -0.054 0.000 2.344 63 c CA 1.903 58.218 56.329 -0.023 0.000 2.121 63 c CB -1.639 40.869 42.510 -0.002 0.000 3.232 63 c HN -0.176 7.983 8.230 -0.023 0.057 0.389 64 N N 0.718 119.383 118.700 -0.059 0.000 1.545 64 N HA -0.217 4.430 4.740 -0.132 0.014 0.377 64 N C -1.458 173.943 175.510 -0.181 0.000 1.173 64 N CA 0.876 53.867 53.050 -0.098 0.000 0.786 64 N CB 0.115 38.556 38.487 -0.077 0.000 0.999 64 N HN 0.303 8.664 8.380 -0.031 0.000 0.543 65 P HA -0.007 4.249 4.420 -0.274 0.000 0.216 65 P C -0.942 176.166 177.300 -0.320 0.000 1.154 65 P CA 0.852 63.684 63.100 -0.447 0.000 0.857 65 P CB 0.487 31.660 31.700 -0.879 0.000 0.787 66 F N -3.668 116.239 119.950 -0.071 0.000 2.573 66 F HA 0.068 4.529 4.527 -0.110 0.000 0.345 66 F C -1.205 174.520 175.800 -0.125 0.000 1.273 66 F CA -3.750 54.195 58.000 -0.090 0.000 1.190 66 F CB -2.458 36.498 39.000 -0.074 0.000 1.654 66 F HN -0.507 7.621 8.300 -0.229 0.034 0.682 67 P HA -0.129 4.267 4.420 -0.039 0.000 0.216 67 P C -0.388 176.907 177.300 -0.008 0.000 1.153 67 P CA 0.701 63.745 63.100 -0.095 0.000 0.844 67 P CB 0.092 31.569 31.700 -0.372 0.000 0.787 68 T N -2.518 112.089 114.554 0.089 0.000 0.558 68 T HA -0.447 4.127 4.350 0.373 0.000 0.772 68 T C -1.629 173.026 174.700 -0.075 0.000 0.992 68 T CA 1.563 63.761 62.100 0.164 0.000 4.068 68 T CB -0.085 68.827 68.868 0.074 0.000 2.298 68 T HN -0.245 7.970 8.240 -0.048 -0.003 0.398 69 W N 4.808 126.158 121.300 0.083 0.000 4.705 69 W HA 0.157 4.865 4.660 0.080 0.000 0.194 69 W C -1.007 175.550 176.519 0.064 0.000 0.966 69 W CA 1.407 58.813 57.345 0.102 0.000 2.145 69 W CB 2.249 31.833 29.460 0.207 0.000 0.852 69 W HN 0.145 8.656 8.180 0.377 -0.105 0.946 70 K N -4.914 115.739 120.400 0.422 0.000 2.600 70 K HA 0.107 4.548 4.320 0.203 0.000 0.210 70 K C -0.664 176.048 176.600 0.187 0.000 1.650 70 K CA 0.460 56.939 56.287 0.319 0.000 1.024 70 K CB 1.247 34.080 32.500 0.555 0.000 1.370 70 K HN 0.062 8.668 8.250 0.594 0.000 0.619 71 R N -3.729 116.891 120.500 0.199 0.000 2.374 71 R HA -0.041 4.337 4.340 0.065 0.000 0.064 71 R C -1.917 174.451 176.300 0.114 0.000 0.519 71 R CA 0.723 56.897 56.100 0.122 0.000 0.886 71 R CB 1.366 31.751 30.300 0.142 0.000 0.970 71 R HN 0.084 8.615 8.270 0.314 -0.073 0.542 72 K N -1.848 118.680 120.400 0.214 0.000 4.823 72 K HA -0.249 4.351 4.320 0.467 0.000 0.357 72 K C -1.867 174.944 176.600 0.352 0.000 1.055 72 K CA 1.591 58.079 56.287 0.336 0.000 1.110 72 K CB -1.612 31.032 32.500 0.239 0.000 1.617 72 K HN 0.147 8.655 8.250 0.262 -0.101 0.424 73 H N 0.000 119.240 119.070 0.283 0.000 2.539 73 H HA 0.000 4.847 4.556 0.486 0.000 0.296 73 H CA 0.000 56.209 56.048 0.268 0.000 1.023 73 H CB 0.000 29.920 29.762 0.263 0.000 1.292 73 H HN 0.000 8.630 8.280 0.583 0.000 0.496