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 2ezm_1_A DATA FIRST_RESID 1 DATA SEQUENCE LGKFSQTcYN SAIQGSVLTS TcERTNGGYN TSSIDLNSVI ENVDGSLKWQ DATA SEQUENCE PSNFIETcRN TQLAGSSELA AEcKTRAQQF VSTKINLDDH IANIDGTLKY DATA SEQUENCE E 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 L HA 0.000 4.262 4.340 -0.129 0.000 0.249 1 L C 0.000 176.770 176.870 -0.166 0.000 1.165 1 L CA 0.000 54.746 54.840 -0.157 0.000 0.813 1 L CB 0.000 41.919 42.059 -0.233 0.000 0.961 2 G N 2.544 111.261 108.800 -0.138 0.000 2.547 2 G HA2 -0.319 3.740 3.960 -0.012 0.000 0.271 2 G HA3 -0.319 3.803 3.960 -0.090 -0.215 0.271 2 G C -0.398 174.512 174.900 0.018 0.000 1.209 2 G CA 0.470 45.539 45.100 -0.053 0.000 0.959 2 G HN 0.254 8.743 8.290 -0.136 -0.280 0.563 3 K N -3.507 116.924 120.400 0.052 0.000 3.423 3 K HA -0.459 3.926 4.320 -0.109 -0.130 0.306 3 K C 1.171 177.721 176.600 -0.083 0.000 1.331 3 K CA 0.994 57.252 56.287 -0.048 0.000 0.905 3 K CB -2.454 30.013 32.500 -0.055 0.000 1.332 3 K HN 0.114 8.429 8.250 0.107 0.000 0.473 4 F N -2.097 117.851 119.950 -0.004 0.000 2.271 4 F HA -0.308 4.227 4.527 0.014 0.000 0.302 4 F C 1.468 177.290 175.800 0.036 0.000 1.063 4 F CA 2.157 60.167 58.000 0.017 0.000 1.362 4 F CB -0.839 38.174 39.000 0.022 0.000 1.060 4 F HN -0.531 7.989 8.300 0.441 0.045 0.521 5 S N -0.645 114.368 115.700 -1.144 0.000 2.515 5 S HA -0.201 3.817 4.470 -0.754 0.000 0.231 5 S C 1.730 176.165 174.600 -0.275 0.000 0.987 5 S CA 1.905 59.630 58.200 -0.791 0.000 0.936 5 S CB -0.234 62.520 63.200 -0.743 0.000 0.766 5 S HN -0.210 7.297 8.310 -1.256 0.049 0.528 6 Q N 0.724 120.416 119.800 -0.181 0.000 2.230 6 Q HA -0.118 4.182 4.340 -0.067 0.000 0.202 6 Q C 1.400 177.400 176.000 0.000 0.000 0.963 6 Q CA 2.423 58.185 55.803 -0.069 0.000 0.866 6 Q CB 0.647 29.356 28.738 -0.049 0.000 0.931 6 Q HN 0.489 8.466 8.270 -0.205 0.169 0.452 7 T N -5.921 108.656 114.554 0.037 0.000 3.231 7 T HA 0.188 4.611 4.350 0.123 0.000 0.292 7 T C -1.861 172.966 174.700 0.212 0.000 1.001 7 T CA -0.834 61.337 62.100 0.118 0.000 0.920 7 T CB 0.847 69.774 68.868 0.098 0.000 1.140 7 T HN -0.475 7.749 8.240 0.012 0.024 0.525 8 c N -0.585 118.128 118.600 0.187 0.000 2.802 8 c HA 0.813 5.684 4.570 0.304 -0.119 0.307 8 c C -1.394 172.841 174.090 0.242 0.000 1.222 8 c CA -0.823 55.653 56.329 0.244 0.000 1.580 8 c CB 3.572 46.267 42.510 0.309 0.000 2.119 8 c HN -0.756 7.415 8.230 0.084 0.109 0.479 9 Y N -1.088 119.256 120.300 0.074 0.000 2.689 9 Y HA 0.248 4.809 4.550 0.019 0.000 0.333 9 Y C -1.953 173.961 175.900 0.023 0.000 1.190 9 Y CA -1.625 56.489 58.100 0.022 0.000 1.063 9 Y CB 1.667 40.115 38.460 -0.020 0.000 1.294 9 Y HN 0.239 8.400 8.280 -0.198 0.000 0.466 10 N N -2.027 116.724 118.700 0.086 0.000 2.735 10 N HA -0.424 4.356 4.740 0.067 0.000 0.248 10 N C -0.722 174.757 175.510 -0.052 0.000 1.083 10 N CA 0.640 53.680 53.050 -0.016 0.000 0.703 10 N CB -1.423 36.984 38.487 -0.133 0.000 1.005 10 N HN 0.366 8.897 8.380 0.253 0.000 0.550 11 S N -1.168 114.545 115.700 0.022 0.000 2.562 11 S HA 0.080 4.711 4.470 0.043 -0.135 0.281 11 S C -0.654 173.978 174.600 0.054 0.000 1.333 11 S CA 0.994 59.236 58.200 0.071 0.000 1.052 11 S CB 0.920 64.237 63.200 0.195 0.000 0.884 11 S HN -0.279 8.048 8.310 0.057 0.017 0.506 12 A N 5.185 128.031 122.820 0.043 0.000 2.539 12 A HA 0.450 4.794 4.320 0.041 0.000 0.296 12 A C -2.571 175.034 177.584 0.036 0.000 1.073 12 A CA -0.624 51.434 52.037 0.034 0.000 0.700 12 A CB 2.999 22.007 19.000 0.013 0.000 1.296 12 A HN 0.684 8.857 8.150 0.038 0.000 0.405 13 I N -0.503 120.089 120.570 0.037 0.000 2.533 13 I HA 0.604 4.974 4.170 0.036 -0.178 0.290 13 I C -1.239 174.897 176.117 0.033 0.000 1.056 13 I CA -0.684 60.640 61.300 0.040 0.000 1.057 13 I CB 4.018 42.050 38.000 0.054 0.000 1.240 13 I HN 0.108 8.339 8.210 0.035 0.000 0.423 14 Q N 7.578 127.396 119.800 0.030 0.000 2.294 14 Q HA 0.320 4.671 4.340 0.018 0.000 0.264 14 Q C -0.318 175.695 176.000 0.022 0.000 0.992 14 Q CA -0.857 54.958 55.803 0.020 0.000 0.747 14 Q CB 3.121 31.865 28.738 0.010 0.000 1.262 14 Q HN 0.119 8.408 8.270 0.033 0.000 0.452 15 G N 7.691 116.503 108.800 0.021 0.000 2.557 15 G HA2 -0.474 3.485 3.960 -0.002 0.000 0.292 15 G HA3 -0.474 3.481 3.960 -0.008 0.000 0.292 15 G C -0.920 174.012 174.900 0.054 0.000 1.162 15 G CA 1.204 46.310 45.100 0.010 0.000 0.964 15 G HN 0.215 8.518 8.290 0.021 0.000 0.541 16 S N 3.527 119.252 115.700 0.042 0.000 2.559 16 S HA 0.149 4.793 4.470 0.290 0.000 0.226 16 S C -0.706 173.962 174.600 0.114 0.000 1.000 16 S CA -0.140 58.144 58.200 0.140 0.000 0.948 16 S CB 1.235 64.463 63.200 0.047 0.000 0.870 16 S HN 0.133 8.446 8.310 0.004 0.000 0.497 17 V N 3.838 123.789 119.914 0.062 0.000 2.406 17 V HA 0.090 4.238 4.120 0.047 0.000 0.272 17 V C -1.489 174.626 176.094 0.035 0.000 1.043 17 V CA 0.471 62.796 62.300 0.042 0.000 0.915 17 V CB 0.821 32.656 31.823 0.020 0.000 0.988 17 V HN -0.540 7.621 8.190 0.045 0.056 0.466 18 L N 9.633 130.870 121.223 0.023 0.000 2.276 18 L HA 0.549 4.897 4.340 0.014 0.000 0.286 18 L C -1.506 175.351 176.870 -0.021 0.000 1.061 18 L CA -1.027 53.811 54.840 -0.002 0.000 0.807 18 L CB 2.262 44.298 42.059 -0.039 0.000 1.177 18 L HN -0.061 8.185 8.230 0.026 0.000 0.429 19 T N 9.813 124.359 114.554 -0.014 0.000 2.848 19 T HA 0.735 5.239 4.350 -0.028 -0.171 0.285 19 T C -1.451 173.235 174.700 -0.023 0.000 0.995 19 T CA -0.803 61.284 62.100 -0.021 0.000 0.970 19 T CB 2.150 71.010 68.868 -0.013 0.000 0.976 19 T HN 0.604 8.844 8.240 0.001 0.000 0.441 20 S N 4.708 120.386 115.700 -0.035 0.000 2.565 20 S HA 0.382 4.812 4.470 -0.066 0.000 0.269 20 S C -2.080 172.471 174.600 -0.081 0.000 1.153 20 S CA -0.625 57.550 58.200 -0.041 0.000 0.835 20 S CB 2.284 65.518 63.200 0.057 0.000 1.122 20 S HN 0.126 8.414 8.310 -0.038 0.000 0.462 21 T N 6.338 120.765 114.554 -0.212 0.000 2.744 21 T HA 0.391 4.833 4.350 -0.090 -0.146 0.291 21 T C -0.963 173.696 174.700 -0.070 0.000 0.957 21 T CA 0.798 62.762 62.100 -0.226 0.000 1.002 21 T CB 0.447 68.979 68.868 -0.559 0.000 0.919 21 T HN -0.330 7.721 8.240 -0.316 0.000 0.468 22 c N 6.470 125.146 118.600 0.127 0.000 2.614 22 c HA 0.548 5.415 4.570 0.275 -0.131 0.320 22 c C -1.444 172.839 174.090 0.321 0.000 1.200 22 c CA -1.513 54.958 56.329 0.237 0.000 1.700 22 c CB 3.833 46.441 42.510 0.165 0.000 2.275 22 c HN 1.196 9.491 8.230 0.109 0.000 0.492 23 E N 1.233 121.588 120.200 0.258 0.000 2.331 23 E HA 0.420 4.767 4.350 -0.244 -0.143 0.272 23 E C -0.166 176.408 176.600 -0.043 0.000 1.036 23 E CA -0.548 55.827 56.400 -0.042 0.000 0.864 23 E CB 2.157 31.774 29.700 -0.138 0.000 1.035 23 E HN -0.132 8.389 8.360 0.268 0.000 0.408 24 R N 5.232 125.668 120.500 -0.107 0.000 2.531 24 R HA 0.034 4.364 4.340 -0.017 0.000 0.273 24 R C 1.786 178.050 176.300 -0.060 0.000 1.070 24 R CA 0.495 56.562 56.100 -0.054 0.000 1.112 24 R CB 0.937 31.205 30.300 -0.053 0.000 1.049 24 R HN 0.532 8.678 8.270 -0.207 0.000 0.508 25 T N 3.932 118.467 114.554 -0.032 0.000 2.746 25 T HA -0.153 4.181 4.350 -0.028 0.000 0.267 25 T C 1.043 175.720 174.700 -0.038 0.000 1.039 25 T CA 3.666 65.749 62.100 -0.028 0.000 1.142 25 T CB -0.224 68.635 68.868 -0.015 0.000 0.866 25 T HN 0.304 8.712 8.240 -0.019 -0.180 0.444 26 N N -0.138 118.539 118.700 -0.038 0.000 2.375 26 N HA 0.059 4.780 4.740 -0.033 0.000 0.220 26 N C -0.465 175.011 175.510 -0.057 0.000 1.170 26 N CA -0.368 52.660 53.050 -0.038 0.000 0.833 26 N CB 0.167 38.638 38.487 -0.025 0.000 1.069 26 N HN -0.066 8.291 8.380 -0.033 0.003 0.479 27 G N -0.982 107.765 108.800 -0.087 0.000 2.785 27 G HA2 -0.225 3.626 3.960 -0.181 0.000 0.685 27 G HA3 -0.225 3.675 3.960 -0.099 0.000 0.685 27 G C -1.321 173.488 174.900 -0.150 0.000 1.480 27 G CA -0.039 44.981 45.100 -0.132 0.000 0.915 27 G HN -0.452 7.596 8.290 -0.086 0.190 0.576 28 G N -1.216 107.441 108.800 -0.239 0.000 2.619 28 G HA2 -0.260 3.647 3.960 -0.088 0.000 0.686 28 G HA3 -0.260 3.652 3.960 -0.079 0.000 0.686 28 G C -2.559 172.156 174.900 -0.309 0.000 1.256 28 G CA -0.584 44.415 45.100 -0.168 0.000 0.826 28 G HN -0.204 7.883 8.290 -0.339 0.000 0.619 29 Y N -0.598 119.741 120.300 0.064 0.000 2.468 29 Y HA 0.541 5.278 4.550 0.088 -0.134 0.342 29 Y C -0.785 175.146 175.900 0.050 0.000 1.021 29 Y CA -0.943 57.205 58.100 0.080 0.000 1.079 29 Y CB 3.149 41.685 38.460 0.127 0.000 1.226 29 Y HN 0.052 8.437 8.280 0.176 0.000 0.460 30 N N 1.678 120.507 118.700 0.215 0.000 2.240 30 N HA 0.250 5.049 4.740 0.099 0.000 0.302 30 N C -1.838 173.725 175.510 0.088 0.000 1.106 30 N CA -1.465 51.653 53.050 0.114 0.000 0.778 30 N CB 3.514 42.045 38.487 0.072 0.000 1.431 30 N HN 0.982 9.407 8.380 0.262 0.112 0.479 31 T N 5.534 120.117 114.554 0.049 0.000 2.807 31 T HA 0.528 5.036 4.350 0.001 -0.157 0.279 31 T C -1.285 173.420 174.700 0.009 0.000 0.993 31 T CA -0.584 61.524 62.100 0.013 0.000 0.970 31 T CB 1.375 70.243 68.868 0.001 0.000 0.950 31 T HN 0.156 8.425 8.240 0.048 0.000 0.441 32 S N 6.002 121.701 115.700 -0.002 0.000 2.625 32 S HA 0.360 4.831 4.470 0.000 0.000 0.271 32 S C -2.743 171.848 174.600 -0.014 0.000 1.161 32 S CA -0.780 57.418 58.200 -0.003 0.000 0.820 32 S CB 1.922 65.123 63.200 0.002 0.000 1.137 32 S HN 0.277 8.581 8.310 -0.009 0.000 0.470 33 S N 0.615 116.309 115.700 -0.011 0.000 2.549 33 S HA 1.035 5.692 4.470 -0.024 -0.201 0.280 33 S C -1.370 173.226 174.600 -0.007 0.000 1.109 33 S CA -0.618 57.575 58.200 -0.013 0.000 0.905 33 S CB 3.056 66.252 63.200 -0.006 0.000 1.081 33 S HN 0.113 8.421 8.310 -0.005 0.000 0.477 34 I N 3.355 123.922 120.570 -0.005 0.000 2.722 34 I HA 0.229 4.408 4.170 0.014 0.000 0.295 34 I C -2.569 173.566 176.117 0.029 0.000 1.161 34 I CA -0.739 60.568 61.300 0.012 0.000 1.032 34 I CB 3.941 41.948 38.000 0.012 0.000 1.244 34 I HN 0.035 8.238 8.210 -0.012 0.000 0.421 35 D N 7.580 128.002 120.400 0.037 0.000 2.325 35 D HA 0.090 4.766 4.640 0.059 0.000 0.251 35 D C 0.739 177.092 176.300 0.088 0.000 1.196 35 D CA -0.287 53.746 54.000 0.056 0.000 0.866 35 D CB -0.000 40.822 40.800 0.038 0.000 1.101 35 D HN 0.338 8.726 8.370 0.030 0.000 0.476 36 L N 5.798 127.098 121.223 0.130 0.000 2.610 36 L HA -0.135 4.295 4.340 0.151 0.000 0.232 36 L C 1.351 178.350 176.870 0.216 0.000 1.149 36 L CA 0.686 55.622 54.840 0.160 0.000 0.872 36 L CB -0.865 41.274 42.059 0.134 0.000 0.992 36 L HN -0.075 8.234 8.230 0.132 0.000 0.447 37 N N 1.571 120.414 118.700 0.238 0.000 2.149 37 N HA -0.306 4.747 4.740 0.521 0.000 0.188 37 N C 0.959 176.559 175.510 0.151 0.000 1.019 37 N CA 3.308 56.511 53.050 0.255 0.000 0.857 37 N CB 0.214 38.746 38.487 0.074 0.000 0.997 37 N HN 0.349 9.150 8.380 0.178 -0.315 0.426 38 S N -2.044 113.701 115.700 0.075 0.000 2.603 38 S HA -0.116 4.365 4.470 0.018 0.000 0.229 38 S C 0.715 175.300 174.600 -0.025 0.000 0.972 38 S CA 1.429 59.639 58.200 0.016 0.000 0.935 38 S CB -0.392 62.801 63.200 -0.012 0.000 0.769 38 S HN -0.431 7.914 8.310 0.071 0.008 0.536 39 V N -6.570 113.351 119.914 0.011 0.000 3.392 39 V HA 0.219 4.277 4.120 -0.103 0.000 0.285 39 V C -1.303 174.823 176.094 0.054 0.000 1.582 39 V CA -0.510 61.776 62.300 -0.024 0.000 1.034 39 V CB 1.409 33.177 31.823 -0.091 0.000 0.846 39 V HN -0.324 7.711 8.190 0.075 0.200 0.431 40 I N 1.456 122.020 120.570 -0.009 0.000 2.404 40 I HA 0.513 4.740 4.170 -0.280 -0.225 0.293 40 I C -2.158 173.939 176.117 -0.033 0.000 0.992 40 I CA -0.889 60.282 61.300 -0.215 0.000 1.149 40 I CB 2.625 40.218 38.000 -0.679 0.000 1.315 40 I HN -0.688 7.567 8.210 0.076 0.000 0.446 41 E N 5.700 125.857 120.200 -0.071 0.000 2.299 41 E HA 0.291 4.703 4.350 0.103 0.000 0.265 41 E C -2.629 173.972 176.600 0.002 0.000 0.911 41 E CA -2.263 54.152 56.400 0.025 0.000 0.789 41 E CB 4.764 34.473 29.700 0.015 0.000 1.246 41 E HN 0.655 8.808 8.360 -0.153 0.115 0.427 42 N N 3.516 122.248 118.700 0.054 0.000 2.437 42 N HA 0.226 5.122 4.740 0.006 -0.153 0.259 42 N C -0.465 175.052 175.510 0.011 0.000 0.983 42 N CA -0.161 52.910 53.050 0.036 0.000 0.937 42 N CB 0.273 38.806 38.487 0.077 0.000 1.122 42 N HN 0.338 8.764 8.380 0.076 0.000 0.499 43 V N 8.222 128.133 119.914 -0.005 0.000 2.275 43 V HA 0.109 4.229 4.120 -0.000 0.000 0.272 43 V C -0.405 175.685 176.094 -0.006 0.000 1.028 43 V CA -1.498 60.800 62.300 -0.004 0.000 0.810 43 V CB 0.305 32.126 31.823 -0.004 0.000 1.043 43 V HN 1.160 9.220 8.190 -0.017 0.120 0.453 44 D N 7.950 128.345 120.400 -0.008 0.000 2.737 44 D HA -0.329 4.299 4.640 -0.020 0.000 0.233 44 D C -0.140 176.152 176.300 -0.014 0.000 1.155 44 D CA 1.127 55.119 54.000 -0.014 0.000 0.667 44 D CB -0.841 39.953 40.800 -0.010 0.000 1.060 44 D HN 0.940 9.306 8.370 -0.008 0.000 0.427 45 G N -4.248 104.546 108.800 -0.011 0.000 2.284 45 G HA2 -0.281 3.676 3.960 -0.004 0.000 0.201 45 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.201 45 G C -1.254 173.647 174.900 0.002 0.000 0.998 45 G CA -0.323 44.775 45.100 -0.004 0.000 0.651 45 G HN -0.368 8.060 8.290 -0.009 -0.145 0.489 46 S N 1.076 116.770 115.700 -0.010 0.000 2.513 46 S HA 0.345 4.800 4.470 -0.025 0.000 0.299 46 S C -0.872 173.693 174.600 -0.058 0.000 1.087 46 S CA -1.629 56.554 58.200 -0.028 0.000 1.012 46 S CB 1.818 65.002 63.200 -0.026 0.000 1.044 46 S HN -0.503 7.683 8.310 -0.010 0.118 0.485 47 L N 7.064 128.220 121.223 -0.111 0.000 2.360 47 L HA 0.477 4.920 4.340 -0.176 -0.209 0.276 47 L C -0.593 176.124 176.870 -0.256 0.000 1.121 47 L CA 0.185 54.896 54.840 -0.215 0.000 0.845 47 L CB 0.040 41.892 42.059 -0.344 0.000 1.143 47 L HN -0.126 8.041 8.230 -0.103 0.000 0.452 48 K N 1.066 121.321 120.400 -0.242 0.000 2.400 48 K HA 0.294 4.485 4.320 -0.215 0.000 0.246 48 K C -1.347 175.110 176.600 -0.238 0.000 0.995 48 K CA -2.224 53.946 56.287 -0.195 0.000 0.840 48 K CB 4.057 36.530 32.500 -0.044 0.000 1.293 48 K HN 0.840 8.847 8.250 -0.204 0.121 0.445 49 W N 1.846 123.154 121.300 0.012 0.000 2.110 49 W HA 0.120 4.894 4.660 0.003 -0.113 0.450 49 W C -0.338 176.155 176.519 -0.043 0.000 0.893 49 W CA 0.326 57.677 57.345 0.009 0.000 1.688 49 W CB -0.816 28.683 29.460 0.066 0.000 1.779 49 W HN 0.419 8.679 8.180 0.133 0.000 0.300 50 Q N 2.022 121.886 119.800 0.108 0.000 2.468 50 Q HA 0.271 4.633 4.340 0.036 0.000 0.263 50 Q C -2.722 173.290 176.000 0.021 0.000 0.979 50 Q CA -3.736 52.096 55.803 0.049 0.000 0.932 50 Q CB 3.134 31.899 28.738 0.044 0.000 1.462 50 Q HN -0.340 7.949 8.270 0.026 -0.004 0.403 51 P HA -0.019 4.424 4.420 0.038 0.000 0.268 51 P C -0.856 176.464 177.300 0.033 0.000 1.205 51 P CA -0.143 62.967 63.100 0.018 0.000 0.771 51 P CB 0.829 32.524 31.700 -0.009 0.000 0.858 52 S N 2.073 117.806 115.700 0.055 0.000 4.028 52 S HA -0.101 4.384 4.470 0.025 0.000 0.098 52 S C -1.165 173.464 174.600 0.049 0.000 0.840 52 S CA 0.775 59.002 58.200 0.045 0.000 1.167 52 S CB 0.692 63.919 63.200 0.046 0.000 0.849 52 S HN 0.169 8.525 8.310 0.075 0.000 0.732 53 N N 0.948 119.681 118.700 0.056 0.000 2.708 53 N HA -0.320 4.590 4.740 -0.049 -0.199 0.255 53 N C 1.152 176.633 175.510 -0.048 0.000 1.046 53 N CA 0.950 53.987 53.050 -0.022 0.000 0.715 53 N CB -1.227 37.232 38.487 -0.047 0.000 0.895 53 N HN -0.165 8.323 8.380 0.077 -0.061 0.545 54 F N -1.091 118.844 119.950 -0.025 0.000 2.171 54 F HA -0.248 4.266 4.527 -0.021 0.000 0.300 54 F C 1.331 177.128 175.800 -0.006 0.000 1.090 54 F CA 2.736 60.722 58.000 -0.023 0.000 1.293 54 F CB -0.587 38.386 39.000 -0.045 0.000 1.013 54 F HN -0.700 7.825 8.300 0.375 0.000 0.486 55 I N 0.235 119.900 120.570 -1.509 0.000 2.530 55 I HA -0.411 3.280 4.170 -0.799 0.000 0.257 55 I C 1.306 177.210 176.117 -0.356 0.000 1.179 55 I CA 0.828 61.542 61.300 -0.977 0.000 1.440 55 I CB -0.649 36.767 38.000 -0.973 0.000 1.087 55 I HN 0.124 7.053 8.210 -2.135 0.000 0.440 56 E N 0.041 120.086 120.200 -0.259 0.000 2.153 56 E HA -0.202 4.084 4.350 -0.107 0.000 0.194 56 E C 0.897 177.473 176.600 -0.041 0.000 0.988 56 E CA 2.582 58.914 56.400 -0.114 0.000 0.811 56 E CB 0.260 29.911 29.700 -0.082 0.000 0.746 56 E HN -0.337 7.774 8.360 -0.306 0.066 0.466 57 T N -5.607 108.939 114.554 -0.014 0.000 3.182 57 T HA 0.261 4.643 4.350 0.054 0.000 0.277 57 T C -1.589 173.203 174.700 0.153 0.000 1.013 57 T CA -1.188 60.942 62.100 0.050 0.000 0.900 57 T CB 0.262 69.140 68.868 0.016 0.000 1.098 57 T HN -0.188 7.895 8.240 -0.040 0.133 0.543 58 c N -0.247 118.440 118.600 0.146 0.000 2.889 58 c HA 0.832 5.749 4.570 0.376 -0.121 0.307 58 c C -0.866 173.301 174.090 0.129 0.000 1.251 58 c CA -0.999 55.472 56.329 0.236 0.000 1.593 58 c CB 4.340 47.027 42.510 0.294 0.000 2.104 58 c HN -0.713 7.349 8.230 0.032 0.187 0.476 59 R N -0.749 119.799 120.500 0.079 0.000 2.846 59 R HA 0.265 4.584 4.340 -0.033 0.000 0.263 59 R C -1.362 174.908 176.300 -0.050 0.000 1.080 59 R CA -1.455 54.614 56.100 -0.051 0.000 0.961 59 R CB 2.023 32.196 30.300 -0.212 0.000 1.231 59 R HN 0.564 8.907 8.270 0.121 0.000 0.465 60 N N -0.763 117.896 118.700 -0.068 0.000 2.714 60 N HA -0.379 4.335 4.740 -0.042 0.000 0.252 60 N C -1.305 174.207 175.510 0.003 0.000 1.014 60 N CA 0.418 53.441 53.050 -0.046 0.000 0.735 60 N CB -0.617 37.824 38.487 -0.077 0.000 0.924 60 N HN 0.481 8.811 8.380 -0.083 0.000 0.540 61 T N -4.362 110.212 114.554 0.034 0.000 2.851 61 T HA 0.026 4.554 4.350 0.080 -0.130 0.298 61 T C -0.510 174.218 174.700 0.046 0.000 0.977 61 T CA -0.159 61.985 62.100 0.073 0.000 1.126 61 T CB 0.657 69.605 68.868 0.134 0.000 0.916 61 T HN -0.313 7.941 8.240 0.024 0.000 0.529 62 Q N 4.191 124.016 119.800 0.041 0.000 2.511 62 Q HA 0.381 4.741 4.340 0.033 0.000 0.289 62 Q C -2.353 173.668 176.000 0.036 0.000 1.021 62 Q CA -1.053 54.769 55.803 0.032 0.000 0.785 62 Q CB 4.654 33.403 28.738 0.019 0.000 1.472 62 Q HN 0.099 8.394 8.270 0.042 0.000 0.411 63 L N 2.206 123.452 121.223 0.039 0.000 2.290 63 L HA 0.164 4.538 4.340 0.057 0.000 0.284 63 L C -1.430 175.464 176.870 0.040 0.000 1.078 63 L CA 0.005 54.874 54.840 0.049 0.000 0.815 63 L CB 1.162 43.255 42.059 0.058 0.000 1.162 63 L HN 0.380 8.631 8.230 0.035 0.000 0.435 64 A N 6.784 129.629 122.820 0.041 0.000 2.318 64 A HA 0.461 4.797 4.320 0.026 0.000 0.317 64 A C -1.257 176.346 177.584 0.033 0.000 1.159 64 A CA -1.335 50.721 52.037 0.030 0.000 0.799 64 A CB 2.371 21.385 19.000 0.024 0.000 1.194 64 A HN 0.823 9.002 8.150 0.048 0.000 0.479 65 G N 0.636 109.451 108.800 0.025 0.000 2.569 65 G HA2 -0.366 3.603 3.960 0.015 0.000 0.259 65 G HA3 -0.366 3.605 3.960 0.018 0.000 0.259 65 G C -0.427 174.486 174.900 0.022 0.000 1.263 65 G CA 0.596 45.708 45.100 0.020 0.000 0.928 65 G HN 0.035 8.338 8.290 0.022 0.000 0.572 66 S N 0.833 116.538 115.700 0.009 0.000 2.421 66 S HA -0.011 4.462 4.470 0.005 0.000 0.224 66 S C 0.492 175.087 174.600 -0.008 0.000 1.035 66 S CA 2.334 60.529 58.200 -0.009 0.000 0.953 66 S CB 0.827 64.003 63.200 -0.041 0.000 0.810 66 S HN 0.325 8.637 8.310 0.003 0.000 0.497 67 S N -1.487 114.218 115.700 0.009 0.000 2.847 67 S HA 0.040 4.589 4.470 0.132 0.000 0.254 67 S C -1.438 173.235 174.600 0.123 0.000 1.039 67 S CA -0.501 57.740 58.200 0.068 0.000 1.113 67 S CB 0.700 63.893 63.200 -0.011 0.000 1.092 67 S HN -0.186 8.129 8.310 0.007 0.000 0.620 68 E N 1.936 122.185 120.200 0.081 0.000 2.231 68 E HA 0.455 4.985 4.350 0.079 -0.132 0.277 68 E C -2.326 174.308 176.600 0.057 0.000 0.999 68 E CA -1.009 55.431 56.400 0.067 0.000 0.827 68 E CB 2.954 32.678 29.700 0.040 0.000 1.101 68 E HN -0.598 7.798 8.360 0.059 0.000 0.393 69 L N 4.503 125.745 121.223 0.032 0.000 2.287 69 L HA 0.582 5.063 4.340 0.031 -0.122 0.287 69 L C -2.551 174.311 176.870 -0.013 0.000 1.022 69 L CA -1.643 53.203 54.840 0.009 0.000 0.814 69 L CB 2.422 44.467 42.059 -0.025 0.000 1.217 69 L HN -0.066 8.178 8.230 0.022 0.000 0.420 70 A N 6.071 128.893 122.820 0.005 0.000 2.324 70 A HA 0.839 5.290 4.320 -0.007 -0.135 0.330 70 A C -2.228 175.365 177.584 0.015 0.000 1.165 70 A CA -1.959 50.081 52.037 0.004 0.000 0.813 70 A CB 2.891 21.897 19.000 0.011 0.000 1.197 70 A HN 0.028 8.188 8.150 0.017 0.000 0.484 71 A N 1.305 124.137 122.820 0.020 0.000 2.581 71 A HA 0.780 5.306 4.320 0.042 -0.181 0.290 71 A C -2.376 175.244 177.584 0.060 0.000 1.119 71 A CA -0.757 51.309 52.037 0.049 0.000 0.670 71 A CB 3.799 22.854 19.000 0.092 0.000 1.280 71 A HN 0.663 8.820 8.150 0.012 0.000 0.425 72 E N -1.748 118.502 120.200 0.084 0.000 2.187 72 E HA 0.922 5.544 4.350 0.131 -0.193 0.268 72 E C -1.231 175.543 176.600 0.290 0.000 0.896 72 E CA -1.966 54.520 56.400 0.144 0.000 0.766 72 E CB 3.220 32.954 29.700 0.057 0.000 1.142 72 E HN -0.354 8.051 8.360 0.075 0.000 0.408 73 c N 2.750 121.528 118.600 0.296 0.000 2.712 73 c HA 0.581 5.490 4.570 0.342 -0.134 0.308 73 c C -0.807 173.333 174.090 0.082 0.000 1.201 73 c CA -1.346 55.133 56.329 0.249 0.000 1.554 73 c CB 3.885 46.478 42.510 0.138 0.000 2.117 73 c HN 0.279 8.642 8.230 0.221 0.000 0.480 74 K N 2.680 123.005 120.400 -0.126 0.000 2.368 74 K HA 0.276 4.480 4.320 -0.541 -0.208 0.282 74 K C 0.260 176.762 176.600 -0.165 0.000 1.035 74 K CA 0.489 56.556 56.287 -0.367 0.000 0.973 74 K CB 0.796 33.019 32.500 -0.461 0.000 0.957 74 K HN -0.018 8.211 8.250 -0.035 0.000 0.474 75 T N -0.031 114.433 114.554 -0.150 0.000 2.862 75 T HA 0.240 4.555 4.350 -0.058 0.000 0.276 75 T C 1.569 176.218 174.700 -0.086 0.000 0.974 75 T CA -2.147 59.904 62.100 -0.082 0.000 0.966 75 T CB 1.874 70.708 68.868 -0.056 0.000 1.072 75 T HN 0.077 8.200 8.240 -0.195 0.000 0.538 76 R N 0.927 121.393 120.500 -0.057 0.000 2.200 76 R HA -0.254 4.053 4.340 -0.056 0.000 0.234 76 R C 1.206 177.472 176.300 -0.057 0.000 1.127 76 R CA 2.765 58.834 56.100 -0.052 0.000 0.989 76 R CB -0.370 29.910 30.300 -0.034 0.000 0.869 76 R HN 0.146 8.598 8.270 -0.043 -0.208 0.459 77 A N -2.052 120.732 122.820 -0.059 0.000 2.276 77 A HA -0.007 4.286 4.320 -0.045 0.000 0.212 77 A C -0.717 176.821 177.584 -0.078 0.000 1.230 77 A CA -0.024 51.981 52.037 -0.055 0.000 0.844 77 A CB 0.026 19.002 19.000 -0.040 0.000 0.860 77 A HN -0.570 7.512 8.150 -0.057 0.034 0.486 78 Q N -5.998 113.731 119.800 -0.117 0.000 2.493 78 Q HA -0.506 3.699 4.340 -0.226 0.000 0.278 78 Q C -1.622 174.252 176.000 -0.210 0.000 1.216 78 Q CA 1.179 56.879 55.803 -0.172 0.000 0.875 78 Q CB -3.325 25.344 28.738 -0.115 0.000 1.262 78 Q HN 0.058 8.065 8.270 -0.118 0.192 0.468 79 Q N -1.924 117.754 119.800 -0.203 0.000 2.365 79 Q HA 0.235 4.508 4.340 -0.112 0.000 0.269 79 Q C -1.637 174.250 176.000 -0.188 0.000 1.061 79 Q CA -1.544 54.173 55.803 -0.143 0.000 0.816 79 Q CB 3.232 31.943 28.738 -0.045 0.000 1.325 79 Q HN -0.851 7.296 8.270 -0.178 0.016 0.446 80 F N 3.436 123.389 119.950 0.004 0.000 2.424 80 F HA 0.144 4.852 4.527 0.008 -0.177 0.356 80 F C 0.186 175.989 175.800 0.006 0.000 1.110 80 F CA 0.053 58.057 58.000 0.006 0.000 1.161 80 F CB 0.583 39.587 39.000 0.006 0.000 1.115 80 F HN 0.215 8.615 8.300 0.167 0.000 0.507 81 V N 0.824 120.847 119.914 0.183 0.000 3.074 81 V HA 0.519 4.701 4.120 0.102 0.000 0.314 81 V C -1.470 174.683 176.094 0.097 0.000 1.117 81 V CA -3.018 59.346 62.300 0.106 0.000 1.014 81 V CB 3.788 35.645 31.823 0.056 0.000 1.057 81 V HN 0.347 8.643 8.190 0.175 0.000 0.438 82 S N 2.268 118.005 115.700 0.063 0.000 2.531 82 S HA 0.067 4.569 4.470 0.053 0.000 0.279 82 S C -0.320 174.301 174.600 0.035 0.000 1.305 82 S CA 0.992 59.220 58.200 0.047 0.000 1.058 82 S CB 0.198 63.417 63.200 0.030 0.000 0.899 82 S HN 0.216 8.558 8.310 0.054 0.000 0.493 83 T N 7.652 122.224 114.554 0.030 0.000 2.896 83 T HA 0.348 4.700 4.350 0.003 0.000 0.297 83 T C -2.557 172.135 174.700 -0.013 0.000 1.108 83 T CA -1.253 60.851 62.100 0.006 0.000 1.004 83 T CB 1.625 70.497 68.868 0.008 0.000 1.159 83 T HN 0.714 8.976 8.240 0.037 0.000 0.499 84 K N 2.870 123.249 120.400 -0.035 0.000 2.579 84 K HA 0.911 5.380 4.320 -0.057 -0.182 0.284 84 K C -2.377 174.176 176.600 -0.079 0.000 0.990 84 K CA -1.513 54.746 56.287 -0.048 0.000 0.880 84 K CB 3.703 36.193 32.500 -0.017 0.000 1.488 84 K HN 0.193 8.420 8.250 -0.037 0.000 0.425 85 I N -0.607 119.907 120.570 -0.094 0.000 2.827 85 I HA 0.230 4.354 4.170 -0.076 0.000 0.298 85 I C -3.026 173.086 176.117 -0.009 0.000 1.235 85 I CA -0.782 60.448 61.300 -0.117 0.000 1.021 85 I CB 4.527 42.326 38.000 -0.336 0.000 1.259 85 I HN -0.036 8.128 8.210 -0.077 0.000 0.427 86 N N 5.804 124.564 118.700 0.100 0.000 2.406 86 N HA 0.147 4.966 4.740 0.131 0.000 0.251 86 N C 1.241 176.968 175.510 0.362 0.000 1.069 86 N CA -0.500 52.661 53.050 0.184 0.000 0.947 86 N CB -0.098 38.489 38.487 0.167 0.000 1.111 86 N HN 0.570 9.020 8.380 0.116 0.000 0.497 87 L N 5.369 126.795 121.223 0.338 0.000 2.275 87 L HA -0.310 4.474 4.340 0.739 0.000 0.215 87 L C 0.913 178.052 176.870 0.448 0.000 1.119 87 L CA 2.493 57.637 54.840 0.507 0.000 0.790 87 L CB -0.367 41.963 42.059 0.452 0.000 0.919 87 L HN 0.247 8.622 8.230 0.242 0.000 0.443 88 D N -1.146 119.431 120.400 0.294 0.000 2.350 88 D HA -0.126 4.656 4.640 0.236 0.000 0.216 88 D C 2.017 178.305 176.300 -0.021 0.000 0.968 88 D CA 2.429 56.517 54.000 0.148 0.000 0.894 88 D CB -0.902 39.923 40.800 0.041 0.000 0.909 88 D HN -0.090 8.688 8.370 0.249 -0.258 0.520 89 D N -1.307 119.062 120.400 -0.052 0.000 2.144 89 D HA -0.155 4.233 4.640 -0.419 0.000 0.199 89 D C 0.791 176.404 176.300 -1.144 0.000 0.984 89 D CA 3.043 56.743 54.000 -0.500 0.000 0.834 89 D CB 0.258 40.856 40.800 -0.336 0.000 0.955 89 D HN -0.513 7.918 8.370 0.180 0.047 0.465 90 H N -7.300 111.407 119.070 -0.606 0.000 3.680 90 H HA 0.195 4.330 4.556 -0.702 0.000 0.260 90 H C -1.231 173.754 175.328 -0.572 0.000 1.183 90 H CA -0.136 55.396 56.048 -0.860 0.000 1.159 90 H CB 3.344 32.145 29.762 -1.603 0.000 1.567 90 H HN -0.746 7.223 8.280 -0.518 0.000 0.648 91 I N 1.768 122.242 120.570 -0.160 0.000 2.363 91 I HA -0.078 4.049 4.170 -0.072 0.000 0.292 91 I C -2.144 174.009 176.117 0.059 0.000 1.075 91 I CA -1.432 59.846 61.300 -0.038 0.000 1.333 91 I CB -2.224 35.756 38.000 -0.033 0.000 1.415 91 I HN -0.604 7.550 8.210 -0.093 0.000 0.502 92 A N 8.210 131.031 122.820 0.001 0.000 2.346 92 A HA 0.362 4.790 4.320 0.181 0.000 0.313 92 A C -2.742 174.895 177.584 0.089 0.000 1.140 92 A CA -2.076 50.007 52.037 0.078 0.000 0.826 92 A CB 3.100 22.098 19.000 -0.002 0.000 1.332 92 A HN -0.362 7.754 8.150 -0.056 0.000 0.457 93 N N 0.108 118.883 118.700 0.124 0.000 2.476 93 N HA 0.221 5.138 4.740 0.081 -0.128 0.257 93 N C -0.872 174.673 175.510 0.058 0.000 0.970 93 N CA -0.335 52.778 53.050 0.104 0.000 0.938 93 N CB 0.577 39.159 38.487 0.158 0.000 1.144 93 N HN 0.281 8.737 8.380 0.125 0.000 0.500 94 I N 7.827 128.419 120.570 0.037 0.000 2.359 94 I HA 0.151 4.333 4.170 0.020 0.000 0.284 94 I C -0.660 175.470 176.117 0.021 0.000 1.018 94 I CA -0.712 60.601 61.300 0.022 0.000 1.173 94 I CB 1.130 39.137 38.000 0.013 0.000 1.326 94 I HN 0.724 8.954 8.210 0.034 0.000 0.462 95 D N 7.587 127.998 120.400 0.018 0.000 2.907 95 D HA -0.333 4.310 4.640 0.006 0.000 0.226 95 D C -0.119 176.193 176.300 0.020 0.000 1.141 95 D CA 1.013 55.021 54.000 0.013 0.000 0.779 95 D CB -0.698 40.108 40.800 0.009 0.000 1.095 95 D HN 0.993 9.373 8.370 0.018 0.000 0.430 96 G N -6.238 102.583 108.800 0.035 0.000 2.179 96 G HA2 -0.476 3.638 3.960 0.074 0.000 0.260 96 G HA3 -0.476 3.509 3.960 0.042 0.000 0.260 96 G C -1.186 173.743 174.900 0.048 0.000 0.977 96 G CA 0.311 45.441 45.100 0.051 0.000 0.641 96 G HN 0.244 8.629 8.290 0.041 -0.071 0.533 97 T N 2.911 117.486 114.554 0.036 0.000 2.829 97 T HA 0.368 4.732 4.350 0.023 0.000 0.280 97 T C -1.192 173.519 174.700 0.019 0.000 0.999 97 T CA -0.129 61.986 62.100 0.025 0.000 0.983 97 T CB 2.030 70.910 68.868 0.019 0.000 0.968 97 T HN -0.725 7.347 8.240 0.033 0.188 0.446 98 L N 5.602 126.824 121.223 -0.001 0.000 2.349 98 L HA 0.530 5.068 4.340 -0.018 -0.209 0.275 98 L C 0.311 177.178 176.870 -0.004 0.000 1.115 98 L CA -0.220 54.604 54.840 -0.027 0.000 0.820 98 L CB 0.513 42.515 42.059 -0.094 0.000 1.135 98 L HN -0.118 8.110 8.230 -0.004 0.000 0.445 99 K N 1.766 122.168 120.400 0.004 0.000 2.535 99 K HA 0.281 4.635 4.320 0.057 0.000 0.251 99 K C -1.667 174.964 176.600 0.052 0.000 0.942 99 K CA -1.200 55.110 56.287 0.038 0.000 0.798 99 K CB 3.881 36.398 32.500 0.029 0.000 1.267 99 K HN -0.194 8.050 8.250 -0.010 0.000 0.434 100 Y N 6.619 126.905 120.300 -0.023 0.000 2.511 100 Y HA 0.011 4.697 4.550 -0.048 -0.165 0.332 100 Y C -0.263 175.612 175.900 -0.042 0.000 1.177 100 Y CA 0.844 58.922 58.100 -0.037 0.000 1.422 100 Y CB 0.694 39.139 38.460 -0.025 0.000 1.271 100 Y HN 0.305 8.718 8.280 0.220 0.000 0.550 101 E N 0.000 119.759 120.200 -0.735 0.000 2.725 101 E HA 0.000 4.267 4.350 -0.139 0.000 0.291 101 E CA 0.000 56.165 56.400 -0.391 0.000 0.976 101 E CB 0.000 29.585 29.700 -0.192 0.000 0.812 101 E HN 0.000 7.677 8.360 -1.138 0.000 0.440