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 1cto_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSLEPPMLQ ALDIGPDVVS HQPGcLWLSW KPWKPSEYME QEcELRYQPQ DATA SEQUENCE LKGANWTLVF HLPSSKDQFE LcGLHQAPVY TLQMRcIRSS LPGFWSPWSP DATA SEQUENCE GLQLRPTMK 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 3.989 3.960 0.049 0.000 0.244 1 G C 0.000 174.927 174.900 0.045 0.000 0.946 1 G CA 0.000 45.125 45.100 0.042 0.000 0.502 2 S N -0.669 115.052 115.700 0.036 0.000 3.469 2 S HA -0.294 4.194 4.470 0.030 0.000 0.628 2 S C -0.080 174.546 174.600 0.043 0.000 2.687 2 S CA 0.260 58.482 58.200 0.037 0.000 3.829 2 S CB -0.682 62.542 63.200 0.041 0.000 0.258 2 S HN -0.219 8.109 8.310 0.030 0.000 1.222 3 S N 1.824 117.555 115.700 0.051 0.000 2.731 3 S HA -0.082 4.417 4.470 0.048 0.000 0.249 3 S C 0.747 175.394 174.600 0.078 0.000 1.390 3 S CA -0.014 58.222 58.200 0.061 0.000 0.964 3 S CB 0.315 63.557 63.200 0.070 0.000 0.965 3 S HN 0.208 8.548 8.310 0.050 0.000 0.579 4 L N 0.623 121.906 121.223 0.101 0.000 2.209 4 L HA -0.020 4.380 4.340 0.099 0.000 0.207 4 L C -0.953 176.054 176.870 0.228 0.000 1.094 4 L CA 1.552 56.476 54.840 0.141 0.000 0.790 4 L CB -0.482 41.658 42.059 0.134 0.000 0.932 4 L HN 0.156 8.446 8.230 0.099 0.000 0.447 5 E N -5.691 114.634 120.200 0.208 0.000 5.927 5 E HA -0.293 4.149 4.350 0.154 0.000 0.230 5 E C -2.534 174.220 176.600 0.257 0.000 1.566 5 E CA -0.169 56.347 56.400 0.192 0.000 1.286 5 E CB -1.393 28.398 29.700 0.152 0.000 0.975 5 E HN -0.001 8.464 8.360 0.175 0.000 0.314 6 P HA 0.170 4.536 4.420 -0.090 0.000 0.279 6 P C -2.193 175.039 177.300 -0.113 0.000 1.282 6 P CA -1.651 61.421 63.100 -0.047 0.000 0.788 6 P CB -0.005 31.624 31.700 -0.119 0.000 1.139 7 P HA 0.060 4.725 4.420 -0.016 -0.255 0.244 7 P C -1.531 175.740 177.300 -0.049 0.000 1.769 7 P CA -0.479 62.537 63.100 -0.140 0.000 1.102 7 P CB -1.510 30.039 31.700 -0.252 0.000 1.937 8 M N 1.738 121.362 119.600 0.041 0.000 2.423 8 M HA 0.238 4.741 4.480 0.038 0.000 0.335 8 M C -1.397 175.006 176.300 0.173 0.000 1.177 8 M CA -0.671 54.674 55.300 0.074 0.000 1.038 8 M CB 3.934 36.577 32.600 0.072 0.000 1.641 8 M HN -0.295 8.001 8.290 0.066 0.034 0.455 9 L N 3.980 125.305 121.223 0.170 0.000 2.305 9 L HA 0.410 5.019 4.340 0.449 0.000 0.284 9 L C -1.925 175.072 176.870 0.211 0.000 1.013 9 L CA -0.889 54.121 54.840 0.284 0.000 0.819 9 L CB 0.801 42.990 42.059 0.218 0.000 1.227 9 L HN 0.285 8.583 8.230 0.114 0.000 0.417 10 Q N 4.414 124.342 119.800 0.214 0.000 2.495 10 Q HA 0.367 4.782 4.340 0.124 0.000 0.283 10 Q C -1.510 174.574 176.000 0.141 0.000 1.097 10 Q CA -2.016 53.873 55.803 0.144 0.000 0.836 10 Q CB 4.628 33.433 28.738 0.112 0.000 1.426 10 Q HN 0.223 8.647 8.270 0.256 0.000 0.459 11 A N -1.454 121.430 122.820 0.107 0.000 2.301 11 A HA 0.139 4.525 4.320 0.110 0.000 0.287 11 A C -1.675 175.975 177.584 0.110 0.000 1.274 11 A CA -0.726 51.374 52.037 0.105 0.000 0.865 11 A CB 1.110 20.163 19.000 0.087 0.000 1.324 11 A HN 0.061 8.267 8.150 0.093 0.000 0.508 12 L N -2.830 118.475 121.223 0.137 0.000 2.346 12 L HA 0.247 4.634 4.340 0.080 0.000 0.274 12 L C -0.569 176.343 176.870 0.070 0.000 1.007 12 L CA -0.730 54.180 54.840 0.116 0.000 0.818 12 L CB 3.509 45.690 42.059 0.204 0.000 1.284 12 L HN -0.169 8.158 8.230 0.161 0.000 0.424 13 D N 5.129 125.537 120.400 0.014 0.000 2.357 13 D HA -0.016 4.631 4.640 0.012 0.000 0.265 13 D C -0.364 175.901 176.300 -0.059 0.000 1.334 13 D CA 1.190 55.183 54.000 -0.011 0.000 0.984 13 D CB -0.500 40.286 40.800 -0.024 0.000 1.077 13 D HN 0.164 8.537 8.370 0.005 0.000 0.514 14 I N 1.602 122.157 120.570 -0.025 0.000 3.076 14 I HA 0.073 4.117 4.170 -0.210 0.000 0.313 14 I C 0.765 176.857 176.117 -0.041 0.000 1.053 14 I CA -1.496 59.756 61.300 -0.080 0.000 1.048 14 I CB 1.230 39.258 38.000 0.046 0.000 1.264 14 I HN -0.461 7.764 8.210 0.026 0.000 0.498 15 G N 1.415 110.183 108.800 -0.052 0.000 2.350 15 G HA2 -0.118 3.849 3.960 0.012 0.000 0.085 15 G HA3 -0.118 3.832 3.960 -0.016 0.000 0.085 15 G C -2.241 172.643 174.900 -0.027 0.000 1.159 15 G CA 0.190 45.280 45.100 -0.017 0.000 1.146 15 G HN 0.049 8.281 8.290 -0.097 0.000 0.449 16 P HA 0.268 4.685 4.420 -0.005 0.000 0.249 16 P C -1.615 175.664 177.300 -0.036 0.000 1.241 16 P CA 0.703 63.792 63.100 -0.018 0.000 0.781 16 P CB 0.247 31.939 31.700 -0.013 0.000 1.088 17 D N -1.008 119.351 120.400 -0.070 0.000 2.879 17 D HA 0.110 4.705 4.640 -0.074 0.000 0.351 17 D C -1.294 174.900 176.300 -0.176 0.000 1.239 17 D CA -0.454 53.489 54.000 -0.095 0.000 0.771 17 D CB 0.036 40.787 40.800 -0.082 0.000 1.176 17 D HN -0.288 7.932 8.370 -0.078 0.103 0.496 18 V N 2.139 121.926 119.914 -0.213 0.000 2.955 18 V HA 0.234 4.038 4.120 -0.528 0.000 0.379 18 V C -0.542 175.344 176.094 -0.347 0.000 1.288 18 V CA -1.650 60.396 62.300 -0.423 0.000 1.358 18 V CB -0.635 30.871 31.823 -0.527 0.000 1.406 18 V HN 0.085 8.192 8.190 -0.138 0.000 0.569 19 V N -0.383 119.396 119.914 -0.225 0.000 0.665 19 V HA -0.509 3.539 4.120 -0.119 0.000 0.092 19 V C 0.578 176.595 176.094 -0.129 0.000 1.146 19 V CA 2.389 64.594 62.300 -0.159 0.000 3.179 19 V CB -0.856 30.863 31.823 -0.174 0.000 0.385 19 V HN 0.033 8.032 8.190 -0.195 0.074 0.368 20 S N 1.881 117.466 115.700 -0.192 0.000 2.310 20 S HA 0.079 4.385 4.470 -0.272 0.000 0.176 20 S C -0.326 174.028 174.600 -0.409 0.000 1.002 20 S CA 1.753 59.718 58.200 -0.391 0.000 1.105 20 S CB 1.015 63.912 63.200 -0.505 0.000 0.852 20 S HN 0.153 8.340 8.310 -0.189 0.010 0.475 21 H N -6.123 112.962 119.070 0.025 0.000 6.173 21 H HA 0.056 4.619 4.556 0.011 0.000 0.851 21 H C -1.470 173.907 175.328 0.082 0.000 1.906 21 H CA -1.239 54.828 56.048 0.032 0.000 1.387 21 H CB -2.125 27.644 29.762 0.012 0.000 4.601 21 H HN 0.019 8.054 8.280 -0.408 0.000 0.679 22 Q N 1.395 121.299 119.800 0.173 0.000 2.333 22 Q HA -0.016 4.414 4.340 0.150 0.000 0.299 22 Q C 0.366 176.476 176.000 0.183 0.000 1.067 22 Q CA -0.499 55.421 55.803 0.195 0.000 0.943 22 Q CB -0.022 28.866 28.738 0.249 0.000 1.233 22 Q HN 0.206 8.574 8.270 0.165 0.000 0.401 23 P HA 0.002 4.478 4.420 0.092 0.000 0.241 23 P C -1.355 175.980 177.300 0.058 0.000 1.191 23 P CA 0.099 63.250 63.100 0.084 0.000 0.771 23 P CB 0.767 32.499 31.700 0.053 0.000 0.929 24 G N -2.721 106.109 108.800 0.051 0.000 4.193 24 G HA2 0.022 4.001 3.960 0.031 0.000 0.265 24 G HA3 0.022 3.979 3.960 -0.005 0.000 0.265 24 G C -2.589 172.281 174.900 -0.049 0.000 3.257 24 G CA 0.072 45.179 45.100 0.012 0.000 0.596 24 G HN -0.269 7.994 8.290 0.065 0.066 0.281 25 c N 1.477 120.041 118.600 -0.060 0.000 2.888 25 c HA 0.255 4.702 4.570 -0.349 -0.087 0.308 25 c C -1.923 171.887 174.090 -0.468 0.000 1.213 25 c CA -0.316 55.795 56.329 -0.363 0.000 1.461 25 c CB 2.082 44.268 42.510 -0.541 0.000 1.934 25 c HN 0.238 8.510 8.230 0.070 0.000 0.474 26 L N 1.274 122.121 121.223 -0.627 0.000 2.304 26 L HA 0.404 4.764 4.340 0.033 0.000 0.268 26 L C -1.842 174.733 176.870 -0.492 0.000 1.010 26 L CA -1.365 53.284 54.840 -0.318 0.000 0.813 26 L CB 3.783 45.684 42.059 -0.264 0.000 1.315 26 L HN 0.342 8.071 8.230 -0.636 0.120 0.445 27 W N 0.378 121.686 121.300 0.013 0.000 2.968 27 W HA 0.487 5.475 4.660 0.141 -0.244 0.337 27 W C -1.548 175.003 176.519 0.052 0.000 1.060 27 W CA -0.916 56.468 57.345 0.064 0.000 1.240 27 W CB 2.568 32.043 29.460 0.025 0.000 1.370 27 W HN 0.148 8.498 8.180 0.284 0.000 0.459 28 L N -0.568 120.810 121.223 0.257 0.000 2.391 28 L HA 0.400 4.822 4.340 0.137 0.000 0.266 28 L C -0.647 176.298 176.870 0.125 0.000 1.035 28 L CA -1.698 53.237 54.840 0.158 0.000 0.877 28 L CB 1.737 43.819 42.059 0.037 0.000 1.504 28 L HN -0.059 8.261 8.230 0.364 0.129 0.503 29 S N -4.569 111.179 115.700 0.080 0.000 2.674 29 S HA 0.240 4.423 4.470 -0.478 0.000 0.321 29 S C -1.925 172.703 174.600 0.047 0.000 0.934 29 S CA 0.446 58.564 58.200 -0.136 0.000 0.827 29 S CB 0.963 64.137 63.200 -0.043 0.000 1.041 29 S HN -0.283 8.169 8.310 0.237 0.000 0.470 30 W N 0.433 121.798 121.300 0.109 0.000 3.098 30 W HA 0.858 5.650 4.660 0.071 -0.090 0.367 30 W C -2.397 174.168 176.519 0.077 0.000 1.163 30 W CA -1.711 55.684 57.345 0.084 0.000 1.113 30 W CB 3.057 32.568 29.460 0.086 0.000 1.501 30 W HN -0.441 7.155 8.180 -0.974 0.000 0.598 31 K N -4.617 116.039 120.400 0.426 0.000 2.622 31 K HA 0.424 4.940 4.320 0.327 0.000 0.263 31 K C -2.562 174.160 176.600 0.204 0.000 0.947 31 K CA -1.167 55.287 56.287 0.278 0.000 0.885 31 K CB 1.062 33.653 32.500 0.152 0.000 1.362 31 K HN -0.380 8.137 8.250 0.445 0.000 0.413 32 P HA 0.120 4.582 4.420 -0.073 -0.086 0.318 32 P C -1.776 175.637 177.300 0.188 0.000 1.309 32 P CA -0.413 62.731 63.100 0.073 0.000 0.736 32 P CB 0.465 32.236 31.700 0.119 0.000 1.440 33 W N -4.362 116.988 121.300 0.085 0.000 2.762 33 W HA 0.489 5.430 4.660 0.067 -0.240 0.355 33 W C -1.287 175.267 176.519 0.059 0.000 1.124 33 W CA -4.291 53.094 57.345 0.067 0.000 1.141 33 W CB 1.008 30.503 29.460 0.057 0.000 1.432 33 W HN -0.281 8.032 8.180 0.222 0.000 0.586 34 K N -3.550 116.993 120.400 0.238 0.000 1.369 34 K HA -0.323 4.024 4.320 0.046 0.000 0.694 34 K C -1.616 175.061 176.600 0.128 0.000 2.201 34 K CA 0.807 57.137 56.287 0.072 0.000 1.559 34 K CB -2.161 30.271 32.500 -0.112 0.000 2.430 34 K HN -0.262 8.128 8.250 0.234 0.000 0.487 35 P HA 0.089 4.571 4.420 0.103 0.000 0.256 35 P C -0.620 176.737 177.300 0.095 0.000 1.335 35 P CA -0.388 62.763 63.100 0.084 0.000 0.808 35 P CB -0.507 31.224 31.700 0.051 0.000 1.305 36 S N 0.039 115.806 115.700 0.111 0.000 2.665 36 S HA -0.404 4.131 4.470 0.107 0.000 0.631 36 S C -0.058 174.591 174.600 0.082 0.000 3.286 36 S CA 1.526 59.803 58.200 0.128 0.000 3.611 36 S CB -0.575 62.749 63.200 0.206 0.000 0.330 36 S HN -0.343 7.904 8.310 0.114 0.132 1.726 37 E N 0.522 120.790 120.200 0.113 0.000 3.139 37 E HA 0.051 4.418 4.350 0.029 0.000 0.230 37 E C 0.498 177.213 176.600 0.192 0.000 1.162 37 E CA 0.284 56.713 56.400 0.048 0.000 0.976 37 E CB 0.025 29.632 29.700 -0.154 0.000 3.084 37 E HN 0.340 8.822 8.360 0.203 0.000 0.569 38 Y N 0.131 120.442 120.300 0.018 0.000 3.166 38 Y HA 0.203 4.761 4.550 0.013 0.000 0.494 38 Y C -0.751 175.161 175.900 0.020 0.000 1.234 38 Y CA -0.698 57.410 58.100 0.013 0.000 2.022 38 Y CB -0.302 38.160 38.460 0.003 0.000 1.658 38 Y HN -0.243 8.048 8.280 0.018 0.000 0.684 39 M N -0.967 118.502 119.600 -0.218 0.000 1.929 39 M HA -0.047 4.301 4.480 -0.220 0.000 0.557 39 M C -1.620 174.405 176.300 -0.459 0.000 2.192 39 M CA 0.176 55.308 55.300 -0.280 0.000 0.599 39 M CB 1.422 33.990 32.600 -0.053 0.000 4.217 39 M HN -0.552 7.387 8.290 -0.585 0.000 0.476 40 E N -1.372 118.682 120.200 -0.242 0.000 2.305 40 E HA -0.398 3.863 4.350 -0.148 0.000 0.242 40 E C -0.880 175.569 176.600 -0.252 0.000 1.143 40 E CA 0.433 56.699 56.400 -0.222 0.000 0.716 40 E CB -1.243 28.313 29.700 -0.240 0.000 1.255 40 E HN 0.278 8.551 8.360 -0.146 0.000 0.391 41 Q N -2.774 116.902 119.800 -0.206 0.000 2.652 41 Q HA -0.058 4.102 4.340 -0.263 0.022 0.211 41 Q C -0.646 175.224 176.000 -0.217 0.000 0.858 41 Q CA -0.161 55.507 55.803 -0.226 0.000 0.895 41 Q CB 1.631 30.256 28.738 -0.189 0.000 1.194 41 Q HN -0.144 8.033 8.270 -0.154 0.000 0.645 42 E N -2.230 117.894 120.200 -0.127 0.000 7.040 42 E HA -0.211 4.148 4.350 0.015 0.000 0.446 42 E C -2.959 173.640 176.600 -0.000 0.000 0.656 42 E CA 0.174 56.542 56.400 -0.055 0.000 2.103 42 E CB -0.061 29.570 29.700 -0.115 0.000 0.882 42 E HN -0.359 7.948 8.360 -0.088 0.000 0.262 43 c N 4.931 123.603 118.600 0.119 0.000 2.446 43 c HA 0.646 5.437 4.570 0.111 -0.154 0.329 43 c C -1.844 172.370 174.090 0.206 0.000 1.166 43 c CA -1.095 55.304 56.329 0.117 0.000 1.341 43 c CB 2.953 45.481 42.510 0.030 0.000 1.970 43 c HN 0.119 8.444 8.230 0.158 0.000 0.452 44 E N 4.704 125.048 120.200 0.241 0.000 2.212 44 E HA 0.531 5.188 4.350 0.399 -0.068 0.270 44 E C -2.158 174.584 176.600 0.237 0.000 0.956 44 E CA -2.251 54.352 56.400 0.338 0.000 0.825 44 E CB 2.577 32.557 29.700 0.466 0.000 1.167 44 E HN 0.061 8.558 8.360 0.228 0.000 0.400 45 L N 1.255 122.638 121.223 0.267 0.000 2.317 45 L HA 0.309 4.714 4.340 0.108 0.000 0.281 45 L C -1.744 175.304 176.870 0.296 0.000 1.024 45 L CA -1.114 53.832 54.840 0.176 0.000 0.810 45 L CB 3.182 45.277 42.059 0.061 0.000 1.240 45 L HN -0.115 8.315 8.230 0.334 0.000 0.427 46 R N 4.028 124.669 120.500 0.236 0.000 2.604 46 R HA 0.468 5.007 4.340 0.126 -0.124 0.287 46 R C -1.284 175.130 176.300 0.189 0.000 0.970 46 R CA -1.609 54.539 56.100 0.079 0.000 0.946 46 R CB 3.165 33.165 30.300 -0.501 0.000 1.127 46 R HN -0.261 8.147 8.270 0.230 0.000 0.473 47 Y N 0.011 120.321 120.300 0.018 0.000 2.299 47 Y HA 0.630 5.349 4.550 -0.046 -0.197 0.318 47 Y C -2.771 173.048 175.900 -0.135 0.000 1.205 47 Y CA -1.494 56.580 58.100 -0.042 0.000 1.106 47 Y CB 2.076 40.499 38.460 -0.061 0.000 1.246 47 Y HN 0.607 8.789 8.280 -0.164 0.000 0.415 48 Q N 3.189 122.663 119.800 -0.544 0.000 2.345 48 Q HA 0.629 4.534 4.340 -0.724 0.000 0.268 48 Q C -2.576 173.004 176.000 -0.699 0.000 1.054 48 Q CA -4.029 51.246 55.803 -0.881 0.000 0.835 48 Q CB 1.573 29.120 28.738 -1.984 0.000 1.339 48 Q HN -0.029 7.934 8.270 -0.512 0.000 0.447 49 P HA -0.006 3.020 4.420 -2.323 0.000 0.277 49 P C -1.393 175.420 177.300 -0.812 0.000 1.354 49 P CA -0.285 62.095 63.100 -1.200 0.000 0.891 49 P CB -0.100 31.119 31.700 -0.801 0.000 1.058 50 Q N 4.962 124.332 119.800 -0.717 0.000 2.276 50 Q HA -0.122 3.961 4.340 -0.428 0.000 0.267 50 Q C -1.212 174.583 176.000 -0.342 0.000 1.135 50 Q CA 0.959 56.497 55.803 -0.441 0.000 0.910 50 Q CB -0.022 28.532 28.738 -0.307 0.000 1.271 50 Q HN 0.074 7.867 8.270 -0.794 0.000 0.417 51 L N -2.092 118.964 121.223 -0.280 0.000 2.780 51 L HA 0.278 4.521 4.340 -0.162 0.000 0.265 51 L C -0.495 176.287 176.870 -0.147 0.000 1.003 51 L CA -0.690 54.033 54.840 -0.196 0.000 1.056 51 L CB 0.785 42.721 42.059 -0.205 0.000 1.605 51 L HN -0.349 7.708 8.230 -0.288 0.000 0.354 52 K N 0.287 120.619 120.400 -0.115 0.000 2.089 52 K HA -0.273 4.003 4.320 -0.074 0.000 0.210 52 K C 0.237 176.781 176.600 -0.094 0.000 1.048 52 K CA 2.342 58.577 56.287 -0.087 0.000 0.926 52 K CB -0.083 32.375 32.500 -0.070 0.000 0.714 52 K HN 0.427 8.611 8.250 -0.110 0.000 0.448 53 G N -5.403 103.325 108.800 -0.119 0.000 2.947 53 G HA2 0.372 4.272 3.960 -0.100 0.000 0.293 53 G HA3 0.372 4.275 3.960 -0.094 0.000 0.293 53 G C -2.704 172.089 174.900 -0.178 0.000 1.243 53 G CA -0.358 44.672 45.100 -0.117 0.000 0.802 53 G HN -0.531 7.672 8.290 -0.135 0.006 0.560 54 A N -2.552 120.169 122.820 -0.166 0.000 2.567 54 A HA 0.186 4.363 4.320 -0.239 0.000 0.301 54 A C -1.897 175.591 177.584 -0.160 0.000 0.940 54 A CA 0.199 52.090 52.037 -0.244 0.000 0.637 54 A CB 0.609 19.349 19.000 -0.434 0.000 1.332 54 A HN -0.161 7.921 8.150 -0.113 0.000 0.427 55 N N -0.401 118.200 118.700 -0.164 0.000 2.171 55 N HA 0.134 4.888 4.740 0.022 0.000 0.212 55 N C 0.017 175.559 175.510 0.054 0.000 1.184 55 N CA -0.169 52.859 53.050 -0.037 0.000 0.888 55 N CB 1.206 39.661 38.487 -0.052 0.000 1.038 55 N HN 0.255 8.496 8.380 -0.232 0.000 0.517 56 W N -2.350 118.811 121.300 -0.231 0.000 3.080 56 W HA -0.343 4.112 4.660 -0.343 0.000 0.452 56 W C -1.384 174.927 176.519 -0.346 0.000 1.856 56 W CA 0.583 57.747 57.345 -0.302 0.000 0.459 56 W CB -0.801 28.497 29.460 -0.270 0.000 2.859 56 W HN -0.128 7.817 8.180 -0.393 0.000 0.417 57 T N 2.856 117.206 114.554 -0.340 0.000 2.888 57 T HA 0.340 4.552 4.350 -0.231 0.000 0.284 57 T C -1.010 173.482 174.700 -0.347 0.000 1.017 57 T CA -0.431 61.403 62.100 -0.442 0.000 1.022 57 T CB 1.938 70.314 68.868 -0.821 0.000 1.013 57 T HN -0.178 7.742 8.240 -0.533 0.000 0.465 58 L N 1.537 122.665 121.223 -0.158 0.000 2.279 58 L HA 0.756 5.243 4.340 0.065 -0.108 0.262 58 L C -0.915 175.880 176.870 -0.124 0.000 1.019 58 L CA -1.602 53.226 54.840 -0.021 0.000 0.823 58 L CB 2.983 45.113 42.059 0.120 0.000 1.358 58 L HN 0.149 8.284 8.230 -0.158 0.000 0.432 59 V N -1.994 117.877 119.914 -0.072 0.000 2.777 59 V HA 0.211 4.046 4.120 -0.474 0.000 0.306 59 V C -1.584 174.535 176.094 0.042 0.000 1.112 59 V CA -1.190 61.009 62.300 -0.167 0.000 0.917 59 V CB 3.418 35.361 31.823 0.200 0.000 1.018 59 V HN -0.104 8.185 8.190 0.165 0.000 0.426 60 F N 5.017 125.071 119.950 0.172 0.000 2.656 60 F HA 0.268 4.960 4.527 0.276 0.000 0.394 60 F C 0.037 176.065 175.800 0.380 0.000 1.168 60 F CA -2.398 55.766 58.000 0.273 0.000 1.135 60 F CB 1.087 40.279 39.000 0.319 0.000 1.480 60 F HN -0.089 7.903 8.300 -0.513 0.000 0.500 61 H N -4.477 114.821 119.070 0.380 0.000 2.958 61 H HA -0.414 4.262 4.556 0.199 0.000 0.274 61 H C -1.419 174.046 175.328 0.229 0.000 1.184 61 H CA 0.663 56.852 56.048 0.235 0.000 1.143 61 H CB -1.496 28.372 29.762 0.177 0.000 1.297 61 H HN 0.080 8.845 8.280 0.808 0.000 0.356 62 L N 0.232 121.701 121.223 0.409 0.000 2.307 62 L HA 0.377 4.963 4.340 0.410 0.000 0.282 62 L C -2.247 174.837 176.870 0.357 0.000 1.051 62 L CA -3.172 51.919 54.840 0.418 0.000 0.804 62 L CB 1.216 43.558 42.059 0.471 0.000 1.197 62 L HN -0.576 7.874 8.230 0.443 0.046 0.431 63 P HA 0.382 4.931 4.420 0.214 0.000 0.276 63 P C 0.222 177.771 177.300 0.415 0.000 1.244 63 P CA -1.302 61.985 63.100 0.310 0.000 0.801 63 P CB 0.984 32.831 31.700 0.244 0.000 1.006 64 S N -2.277 113.594 115.700 0.285 0.000 2.440 64 S HA -0.320 4.267 4.470 0.195 0.000 0.238 64 S C -0.418 174.495 174.600 0.521 0.000 1.010 64 S CA 2.017 60.384 58.200 0.277 0.000 0.972 64 S CB 0.270 63.568 63.200 0.164 0.000 0.774 64 S HN 0.092 8.522 8.310 0.200 0.000 0.501 65 S N 0.008 116.014 115.700 0.509 0.000 2.677 65 S HA 0.039 4.864 4.470 0.590 0.000 0.283 65 S C -1.755 172.840 174.600 -0.007 0.000 1.159 65 S CA -0.704 57.712 58.200 0.359 0.000 1.001 65 S CB 1.547 64.858 63.200 0.186 0.000 1.032 65 S HN -0.715 7.777 8.310 0.368 0.038 0.487 66 K N 4.443 124.398 120.400 -0.742 0.000 2.164 66 K HA 0.147 4.284 4.320 -0.306 0.000 0.258 66 K C -0.217 176.079 176.600 -0.507 0.000 0.951 66 K CA -0.718 55.141 56.287 -0.713 0.000 0.844 66 K CB 2.018 33.680 32.500 -1.397 0.000 1.099 66 K HN 0.153 7.365 8.250 -1.731 0.000 0.435 67 D N 3.524 123.764 120.400 -0.267 0.000 2.144 67 D HA -0.077 4.477 4.640 -0.145 0.000 0.207 67 D C 0.429 176.656 176.300 -0.122 0.000 0.970 67 D CA 2.039 55.946 54.000 -0.155 0.000 0.853 67 D CB 0.541 41.292 40.800 -0.083 0.000 1.007 67 D HN 0.357 8.599 8.370 -0.213 0.000 0.469 68 Q N -1.881 117.866 119.800 -0.088 0.000 3.662 68 Q HA 0.038 4.550 4.340 0.056 -0.138 0.237 68 Q C -1.531 174.526 176.000 0.094 0.000 0.895 68 Q CA -1.327 54.504 55.803 0.046 0.000 0.767 68 Q CB 1.268 30.070 28.738 0.105 0.000 1.469 68 Q HN -0.478 7.724 8.270 -0.115 0.000 0.424 69 F N 3.782 123.650 119.950 -0.135 0.000 2.646 69 F HA -0.294 4.166 4.527 -0.112 0.000 0.363 69 F C -1.147 174.580 175.800 -0.121 0.000 1.143 69 F CA 1.361 59.292 58.000 -0.114 0.000 1.356 69 F CB 1.421 40.378 39.000 -0.071 0.000 1.055 69 F HN -0.421 7.884 8.300 0.008 0.000 0.606 70 E N 7.343 127.383 120.200 -0.266 0.000 2.279 70 E HA 0.289 4.444 4.350 -0.616 -0.174 0.252 70 E C -1.600 174.851 176.600 -0.249 0.000 0.894 70 E CA -1.384 54.795 56.400 -0.367 0.000 0.785 70 E CB 2.057 31.531 29.700 -0.377 0.000 1.237 70 E HN 0.176 7.881 8.360 -1.093 0.000 0.418 71 L N 5.000 126.125 121.223 -0.163 0.000 2.331 71 L HA 0.421 4.748 4.340 -0.022 0.000 0.268 71 L C -2.228 174.446 176.870 -0.327 0.000 1.015 71 L CA -1.254 53.514 54.840 -0.120 0.000 0.807 71 L CB 3.516 45.465 42.059 -0.184 0.000 1.293 71 L HN 0.041 7.952 8.230 -0.349 0.109 0.451 72 c N 0.618 119.069 118.600 -0.247 0.000 3.178 72 c HA 0.179 4.712 4.570 -0.238 -0.106 0.428 72 c C -0.897 173.130 174.090 -0.105 0.000 0.967 72 c CA -0.147 56.059 56.329 -0.204 0.000 1.205 72 c CB 0.677 43.076 42.510 -0.186 0.000 1.584 72 c HN 0.204 8.308 8.230 -0.209 0.000 0.591 73 G N 6.099 114.875 108.800 -0.040 0.000 2.155 73 G HA2 -0.240 3.906 3.960 0.310 0.000 0.135 73 G HA3 -0.240 3.774 3.960 0.091 0.000 0.135 73 G C -1.211 173.727 174.900 0.063 0.000 1.023 73 G CA 0.224 45.401 45.100 0.128 0.000 0.688 73 G HN 0.573 8.823 8.290 -0.066 0.000 0.499 74 L N -2.662 118.514 121.223 -0.080 0.000 2.737 74 L HA 0.077 4.360 4.340 -0.095 0.000 0.236 74 L C -0.487 176.370 176.870 -0.022 0.000 1.219 74 L CA -0.942 53.744 54.840 -0.256 0.000 1.021 74 L CB -1.008 40.494 42.059 -0.928 0.000 1.291 74 L HN -0.468 7.696 8.230 -0.109 0.000 0.470 75 H N -4.251 114.839 119.070 0.032 0.000 3.089 75 H HA -0.036 4.580 4.556 0.099 0.000 0.262 75 H C -0.550 174.849 175.328 0.119 0.000 1.160 75 H CA -0.092 56.004 56.048 0.080 0.000 1.482 75 H CB -0.874 28.906 29.762 0.030 0.000 1.511 75 H HN -0.364 7.937 8.280 0.211 0.107 0.483 76 Q N 3.392 123.241 119.800 0.081 0.000 1.478 76 Q HA -0.038 4.286 4.340 -0.027 0.000 0.141 76 Q C -1.736 174.238 176.000 -0.043 0.000 0.650 76 Q CA 0.411 56.197 55.803 -0.028 0.000 0.664 76 Q CB 1.606 30.276 28.738 -0.113 0.000 1.095 76 Q HN 0.273 8.672 8.270 0.216 0.000 0.333 77 A N -1.065 121.723 122.820 -0.053 0.000 2.384 77 A HA 0.612 4.833 4.320 -0.165 0.000 0.312 77 A C -2.585 174.963 177.584 -0.059 0.000 1.113 77 A CA -2.576 49.334 52.037 -0.211 0.000 0.779 77 A CB 1.086 19.719 19.000 -0.611 0.000 1.307 77 A HN -0.675 7.559 8.150 0.140 0.000 0.436 78 P HA -0.006 4.436 4.420 0.038 0.000 0.219 78 P C -1.509 175.798 177.300 0.011 0.000 1.154 78 P CA 0.735 63.831 63.100 -0.006 0.000 0.826 78 P CB 1.036 32.719 31.700 -0.029 0.000 0.795 79 V N -2.210 117.660 119.914 -0.073 0.000 2.540 79 V HA 0.249 4.400 4.120 0.052 0.000 0.302 79 V C -2.940 173.070 176.094 -0.141 0.000 1.035 79 V CA -2.579 59.699 62.300 -0.038 0.000 0.873 79 V CB 1.896 33.686 31.823 -0.056 0.000 0.992 79 V HN -0.817 7.281 8.190 -0.154 0.000 0.428 80 Y N 7.722 127.983 120.300 -0.066 0.000 2.387 80 Y HA 0.316 4.893 4.550 -0.135 -0.108 0.336 80 Y C -0.556 175.291 175.900 -0.089 0.000 1.067 80 Y CA -0.897 57.149 58.100 -0.089 0.000 1.114 80 Y CB 3.863 42.293 38.460 -0.049 0.000 1.208 80 Y HN 0.686 9.089 8.280 0.204 0.000 0.458 81 T N 3.318 117.851 114.554 -0.035 0.000 2.950 81 T HA 0.501 4.971 4.350 0.018 -0.110 0.288 81 T C -1.381 173.342 174.700 0.039 0.000 1.035 81 T CA -0.930 61.150 62.100 -0.033 0.000 1.028 81 T CB 1.946 70.731 68.868 -0.138 0.000 1.109 81 T HN 0.565 8.704 8.240 -0.169 0.000 0.514 82 L N 0.820 122.091 121.223 0.081 0.000 2.549 82 L HA 0.422 5.019 4.340 0.140 -0.173 0.259 82 L C -2.355 174.577 176.870 0.104 0.000 0.934 82 L CA 0.346 55.251 54.840 0.109 0.000 0.865 82 L CB 4.352 46.459 42.059 0.080 0.000 1.352 82 L HN 0.372 8.649 8.230 0.078 0.000 0.410 83 Q N -0.367 119.488 119.800 0.091 0.000 3.017 83 Q HA 0.423 4.914 4.340 0.118 -0.080 0.299 83 Q C -1.821 174.308 176.000 0.216 0.000 1.046 83 Q CA -0.934 54.937 55.803 0.114 0.000 0.821 83 Q CB 4.634 33.371 28.738 -0.002 0.000 1.481 83 Q HN 0.333 8.541 8.270 0.083 0.112 0.494 84 M N -1.638 118.183 119.600 0.369 0.000 2.470 84 M HA 0.358 4.969 4.480 0.219 0.000 0.285 84 M C -2.374 174.018 176.300 0.152 0.000 1.213 84 M CA -0.231 55.201 55.300 0.220 0.000 0.901 84 M CB 4.950 37.503 32.600 -0.079 0.000 1.718 84 M HN -0.277 8.265 8.290 0.420 0.000 0.469 85 R N 0.017 120.429 120.500 -0.148 0.000 2.710 85 R HA 0.434 4.579 4.340 -0.325 0.000 0.270 85 R C -3.055 173.161 176.300 -0.140 0.000 1.021 85 R CA -0.902 54.943 56.100 -0.426 0.000 0.889 85 R CB 4.497 33.959 30.300 -1.398 0.000 1.243 85 R HN -0.232 7.983 8.270 -0.091 0.000 0.464 86 c N -0.144 118.416 118.600 -0.066 0.000 3.291 86 c HA 0.961 5.699 4.570 0.014 -0.160 0.316 86 c C -2.025 171.923 174.090 -0.237 0.000 1.391 86 c CA -0.734 55.555 56.329 -0.066 0.000 1.394 86 c CB 3.330 45.778 42.510 -0.102 0.000 1.744 86 c HN 0.521 8.685 8.230 -0.109 0.000 0.461 87 I N -0.860 119.425 120.570 -0.475 0.000 3.788 87 I HA 0.284 4.169 4.170 -0.475 0.000 0.292 87 I C -2.672 173.151 176.117 -0.490 0.000 1.169 87 I CA -1.415 59.467 61.300 -0.698 0.000 1.279 87 I CB 3.600 40.578 38.000 -1.703 0.000 1.190 87 I HN 0.505 8.491 8.210 -0.373 0.000 0.402 88 R N -1.223 118.964 120.500 -0.520 0.000 2.875 88 R HA 0.290 4.455 4.340 -0.292 0.000 0.251 88 R C -0.667 175.444 176.300 -0.315 0.000 1.123 88 R CA -1.734 54.161 56.100 -0.341 0.000 1.064 88 R CB 1.369 31.505 30.300 -0.272 0.000 1.205 88 R HN -0.166 7.695 8.270 -0.682 0.000 0.503 89 S N -0.214 115.342 115.700 -0.239 0.000 2.341 89 S HA -0.084 4.277 4.470 -0.181 0.000 0.216 89 S C 0.503 175.011 174.600 -0.152 0.000 1.034 89 S CA 2.540 60.629 58.200 -0.185 0.000 0.964 89 S CB 0.499 63.601 63.200 -0.164 0.000 0.882 89 S HN 0.215 8.383 8.310 -0.236 0.000 0.469 90 S N 0.912 116.529 115.700 -0.138 0.000 2.422 90 S HA 0.173 4.586 4.470 -0.096 0.000 0.226 90 S C -1.655 172.881 174.600 -0.107 0.000 1.242 90 S CA 0.390 58.528 58.200 -0.104 0.000 1.231 90 S CB 0.146 63.300 63.200 -0.077 0.000 1.067 90 S HN 0.234 8.456 8.310 -0.146 0.000 0.462 91 L N -5.002 116.137 121.223 -0.140 0.000 2.310 91 L HA 0.272 4.549 4.340 -0.105 0.000 0.266 91 L C -2.934 173.828 176.870 -0.180 0.000 1.432 91 L CA -1.795 52.964 54.840 -0.134 0.000 0.696 91 L CB -0.547 41.437 42.059 -0.125 0.000 0.898 91 L HN -0.512 7.614 8.230 -0.174 0.000 0.534 92 P HA 0.288 4.478 4.420 -0.384 0.000 0.289 92 P C -0.613 176.630 177.300 -0.094 0.000 1.299 92 P CA -0.513 62.448 63.100 -0.232 0.000 0.766 92 P CB 0.964 32.558 31.700 -0.176 0.000 1.226 93 G N -3.232 105.573 108.800 0.009 0.000 3.033 93 G HA2 -0.241 3.820 3.960 0.168 0.000 0.208 93 G HA3 -0.241 3.765 3.960 0.077 0.000 0.208 93 G C -0.851 174.299 174.900 0.416 0.000 1.006 93 G CA 0.096 45.289 45.100 0.154 0.000 0.808 93 G HN 0.276 8.552 8.290 -0.025 0.000 0.499 94 F N -1.228 118.704 119.950 -0.030 0.000 2.537 94 F HA 0.215 4.761 4.527 0.032 0.000 0.275 94 F C -0.158 175.698 175.800 0.093 0.000 0.947 94 F CA -0.775 57.228 58.000 0.006 0.000 1.238 94 F CB 1.235 40.207 39.000 -0.045 0.000 1.071 94 F HN -0.553 7.839 8.300 0.154 0.000 0.749 95 W N -4.039 117.288 121.300 0.046 0.000 2.589 95 W HA -0.432 4.238 4.660 -0.149 -0.099 0.272 95 W C -1.251 175.144 176.519 -0.207 0.000 1.060 95 W CA 0.165 57.425 57.345 -0.141 0.000 0.533 95 W CB -1.063 28.267 29.460 -0.217 0.000 2.084 95 W HN 0.025 8.184 8.180 -0.035 0.000 1.371 96 S N -3.539 112.203 115.700 0.071 0.000 3.639 96 S HA -0.294 4.181 4.470 0.008 0.000 0.692 96 S C -1.976 172.567 174.600 -0.095 0.000 2.071 96 S CA 1.021 59.212 58.200 -0.015 0.000 2.168 96 S CB -0.021 63.156 63.200 -0.037 0.000 0.330 96 S HN -0.563 7.761 8.310 0.154 0.078 1.393 97 P HA 0.115 4.492 4.420 -0.070 0.000 0.281 97 P C -0.803 176.474 177.300 -0.038 0.000 1.252 97 P CA -0.375 62.688 63.100 -0.063 0.000 0.778 97 P CB 0.599 32.280 31.700 -0.031 0.000 0.895 98 W N 4.395 125.659 121.300 -0.061 0.000 2.873 98 W HA -0.292 4.336 4.660 -0.053 0.000 0.393 98 W C -0.102 176.380 176.519 -0.062 0.000 1.283 98 W CA 0.382 57.683 57.345 -0.074 0.000 1.348 98 W CB -0.979 28.401 29.460 -0.134 0.000 1.475 98 W HN 0.112 8.354 8.180 0.105 0.000 0.572 99 S N 4.125 119.936 115.700 0.184 0.000 2.558 99 S HA -0.070 4.439 4.470 0.064 0.000 0.287 99 S C -1.385 173.305 174.600 0.151 0.000 1.321 99 S CA -0.462 57.803 58.200 0.109 0.000 1.048 99 S CB 0.748 63.968 63.200 0.033 0.000 0.844 99 S HN -0.293 8.065 8.310 0.079 0.000 0.512 100 P HA 0.089 4.559 4.420 0.083 0.000 0.282 100 P C -1.144 176.202 177.300 0.077 0.000 1.274 100 P CA -0.336 62.811 63.100 0.078 0.000 0.770 100 P CB 0.692 32.424 31.700 0.053 0.000 0.867 101 G N 1.975 110.828 108.800 0.087 0.000 2.992 101 G HA2 0.450 4.460 3.960 0.084 0.000 0.195 101 G HA3 0.450 4.660 3.960 0.094 -0.194 0.195 101 G C -1.773 173.173 174.900 0.076 0.000 2.032 101 G CA -0.221 44.931 45.100 0.086 0.000 0.831 101 G HN 0.024 8.368 8.290 0.090 0.000 0.647 102 L N -6.585 114.683 121.223 0.076 0.000 3.104 102 L HA 0.588 4.963 4.340 0.058 0.000 0.290 102 L C -2.936 173.970 176.870 0.060 0.000 0.993 102 L CA -0.781 54.097 54.840 0.064 0.000 1.016 102 L CB 1.793 43.892 42.059 0.065 0.000 1.599 102 L HN 0.116 8.395 8.230 0.082 0.000 0.365 103 Q N -2.449 117.381 119.800 0.050 0.000 2.309 103 Q HA 0.796 5.295 4.340 0.051 -0.128 0.273 103 Q C -1.888 174.140 176.000 0.045 0.000 1.040 103 Q CA -0.745 55.084 55.803 0.043 0.000 0.834 103 Q CB 2.654 31.404 28.738 0.021 0.000 1.345 103 Q HN 0.112 8.411 8.270 0.048 0.000 0.414 104 L N 1.576 122.834 121.223 0.058 0.000 2.630 104 L HA 0.483 4.851 4.340 0.045 0.000 0.249 104 L C -2.141 174.774 176.870 0.075 0.000 1.130 104 L CA -0.612 54.263 54.840 0.058 0.000 0.987 104 L CB 4.879 46.973 42.059 0.058 0.000 1.575 104 L HN 0.278 8.552 8.230 0.074 0.000 0.386 105 R N -0.370 120.172 120.500 0.070 0.000 2.246 105 R HA 0.455 4.864 4.340 0.114 0.000 0.332 105 R C -1.998 174.350 176.300 0.081 0.000 0.974 105 R CA -2.259 53.891 56.100 0.085 0.000 0.837 105 R CB 0.295 30.632 30.300 0.061 0.000 1.145 105 R HN 0.061 8.366 8.270 0.059 0.000 0.467 106 P HA 0.168 4.609 4.420 0.035 0.000 0.329 106 P C -0.929 176.397 177.300 0.044 0.000 1.319 106 P CA -0.883 62.235 63.100 0.029 0.000 0.742 106 P CB 0.601 32.240 31.700 -0.102 0.000 1.564 107 T N -2.980 111.588 114.554 0.025 0.000 2.898 107 T HA -0.246 4.147 4.350 0.071 0.000 0.331 107 T C 0.530 175.265 174.700 0.058 0.000 1.085 107 T CA 1.784 63.914 62.100 0.050 0.000 1.129 107 T CB 0.550 69.439 68.868 0.035 0.000 1.054 107 T HN -0.131 8.099 8.240 -0.017 0.000 0.540 108 M N 1.328 120.963 119.600 0.057 0.000 2.541 108 M HA -0.007 4.510 4.480 0.060 0.000 0.252 108 M C 0.310 176.642 176.300 0.054 0.000 1.125 108 M CA 1.217 56.549 55.300 0.054 0.000 1.091 108 M CB 0.499 33.126 32.600 0.043 0.000 1.420 108 M HN 0.206 8.530 8.290 0.057 0.000 0.486 109 K N 0.000 120.431 120.400 0.052 0.000 2.780 109 K HA 0.000 4.344 4.320 0.041 0.000 0.191 109 K CA 0.000 56.314 56.287 0.045 0.000 0.838 109 K CB 0.000 32.515 32.500 0.025 0.000 1.064 109 K HN 0.000 8.232 8.250 0.051 0.049 0.543