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 2hjq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFTAKLIKGK TYNVMGITFR AGVSQTVPKK LYEYLNENPY FILTQELNNQ DATA SEQUENCE KDDPINYTES ELKGMNKAEH ESIISNLGRN PSDFKNADER IAYILKQIDN DATA SEQUENCE KGELEHHHHH H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.309 4.480 -0.285 0.000 0.227 1 M C 0.000 175.994 176.300 -0.510 0.000 1.140 1 M CA 0.000 55.077 55.300 -0.372 0.000 0.988 1 M CB 0.000 32.510 32.600 -0.151 0.000 1.302 2 F N 1.365 121.267 119.950 -0.081 0.000 2.450 2 F HA 0.509 4.938 4.527 -0.164 0.000 0.332 2 F C 0.020 175.853 175.800 0.056 0.000 1.093 2 F CA -1.337 56.607 58.000 -0.094 0.000 1.003 2 F CB 2.331 41.230 39.000 -0.169 0.000 1.151 2 F HN 0.576 8.903 8.300 0.045 0.000 0.474 3 T N 2.397 117.127 114.554 0.294 0.000 2.916 3 T HA 0.566 5.236 4.350 0.250 -0.170 0.305 3 T C -2.210 172.630 174.700 0.234 0.000 1.119 3 T CA -1.534 60.711 62.100 0.240 0.000 1.008 3 T CB 2.595 71.560 68.868 0.161 0.000 1.129 3 T HN 0.764 9.196 8.240 0.321 0.000 0.480 4 A N 4.940 127.862 122.820 0.170 0.000 2.401 4 A HA 0.963 5.503 4.320 0.071 -0.177 0.310 4 A C -2.655 175.007 177.584 0.129 0.000 1.075 4 A CA -2.315 49.735 52.037 0.021 0.000 0.746 4 A CB 3.829 22.574 19.000 -0.424 0.000 1.277 4 A HN 0.661 8.952 8.150 0.235 0.000 0.425 5 K N 2.713 123.232 120.400 0.198 0.000 2.471 5 K HA 0.548 5.237 4.320 0.323 -0.176 0.252 5 K C -1.327 175.448 176.600 0.291 0.000 0.938 5 K CA -1.799 54.645 56.287 0.262 0.000 0.796 5 K CB 4.173 36.776 32.500 0.171 0.000 1.161 5 K HN 0.055 8.413 8.250 0.180 0.000 0.425 6 L N 6.913 128.298 121.223 0.269 0.000 2.562 6 L HA -0.113 4.096 4.340 -0.425 -0.124 0.271 6 L C 0.858 177.689 176.870 -0.064 0.000 1.167 6 L CA 1.308 56.114 54.840 -0.057 0.000 0.917 6 L CB -0.094 41.949 42.059 -0.027 0.000 1.187 6 L HN 0.669 9.100 8.230 0.336 0.000 0.482 7 I N 1.287 121.772 120.570 -0.142 0.000 3.790 7 I HA 0.168 4.313 4.170 -0.041 0.000 0.305 7 I C -0.124 175.926 176.117 -0.113 0.000 1.253 7 I CA 1.220 62.469 61.300 -0.085 0.000 1.355 7 I CB 0.737 38.701 38.000 -0.060 0.000 1.137 7 I HN 0.816 8.874 8.210 -0.254 0.000 0.435 8 K N 0.803 121.093 120.400 -0.184 0.000 2.211 8 K HA 0.053 4.303 4.320 -0.115 0.000 0.201 8 K C 0.542 177.087 176.600 -0.092 0.000 1.052 8 K CA 0.881 57.081 56.287 -0.145 0.000 0.973 8 K CB 0.920 33.307 32.500 -0.188 0.000 0.766 8 K HN 0.091 8.075 8.250 -0.282 0.096 0.466 9 G N -2.038 106.681 108.800 -0.135 0.000 2.857 9 G HA2 0.228 4.187 3.960 -0.001 0.000 0.217 9 G HA3 0.228 4.146 3.960 -0.069 0.000 0.217 9 G C -1.823 173.073 174.900 -0.006 0.000 1.357 9 G CA -1.325 43.744 45.100 -0.051 0.000 1.033 9 G HN -0.573 7.574 8.290 -0.239 0.000 0.571 10 K N -3.162 117.266 120.400 0.046 0.000 2.665 10 K HA 0.201 4.550 4.320 0.048 0.000 0.197 10 K C -1.299 175.357 176.600 0.094 0.000 1.463 10 K CA 0.515 56.837 56.287 0.059 0.000 1.107 10 K CB 1.676 34.206 32.500 0.049 0.000 1.584 10 K HN 0.165 8.461 8.250 0.078 0.000 0.558 11 T N 1.057 115.683 114.554 0.120 0.000 3.335 11 T HA 0.367 5.013 4.350 0.177 -0.189 0.321 11 T C -1.740 173.078 174.700 0.197 0.000 0.960 11 T CA 0.225 62.413 62.100 0.147 0.000 1.034 11 T CB 1.247 70.168 68.868 0.087 0.000 1.040 11 T HN -0.487 7.823 8.240 0.117 0.000 0.454 12 Y N 7.145 127.513 120.300 0.113 0.000 2.457 12 Y HA 0.226 4.801 4.550 0.042 0.000 0.343 12 Y C -3.011 173.003 175.900 0.191 0.000 0.994 12 Y CA -1.064 57.098 58.100 0.104 0.000 1.031 12 Y CB 4.743 43.226 38.460 0.038 0.000 1.246 12 Y HN 1.050 9.436 8.280 0.362 0.111 0.449 13 N N 5.890 124.485 118.700 -0.175 0.000 2.469 13 N HA 0.482 5.459 4.740 0.099 -0.178 0.253 13 N C -1.302 174.226 175.510 0.030 0.000 0.970 13 N CA -0.332 52.698 53.050 -0.033 0.000 0.940 13 N CB 1.597 40.014 38.487 -0.116 0.000 1.128 13 N HN 0.318 8.310 8.380 -0.646 0.000 0.503 14 V N 5.826 125.918 119.914 0.296 0.000 2.304 14 V HA 0.237 4.555 4.120 0.329 0.000 0.269 14 V C -0.132 176.041 176.094 0.132 0.000 1.036 14 V CA -0.647 61.854 62.300 0.335 0.000 0.840 14 V CB -0.396 31.750 31.823 0.537 0.000 1.036 14 V HN 0.730 9.125 8.190 0.342 0.000 0.466 15 M N 7.465 127.095 119.600 0.049 0.000 7.302 15 M HA -0.476 3.986 4.480 -0.030 0.000 0.128 15 M C -0.808 175.473 176.300 -0.032 0.000 0.482 15 M CA 2.784 58.066 55.300 -0.029 0.000 1.308 15 M CB -0.987 31.551 32.600 -0.102 0.000 0.440 15 M HN 0.679 9.012 8.290 0.073 0.000 0.249 16 G N -3.133 105.645 108.800 -0.037 0.000 4.213 16 G HA2 0.333 4.264 3.960 -0.047 0.000 0.274 16 G HA3 0.333 4.261 3.960 -0.053 0.000 0.274 16 G C -0.813 174.042 174.900 -0.074 0.000 1.033 16 G CA -0.070 44.999 45.100 -0.051 0.000 0.822 16 G HN -0.085 8.164 8.290 -0.033 0.022 0.432 17 I N 1.984 122.507 120.570 -0.079 0.000 2.412 17 I HA 0.343 4.378 4.170 -0.225 0.000 0.296 17 I C -1.735 174.227 176.117 -0.259 0.000 0.987 17 I CA -2.763 58.405 61.300 -0.220 0.000 1.180 17 I CB 1.091 38.914 38.000 -0.296 0.000 1.340 17 I HN -0.071 8.001 8.210 -0.020 0.125 0.455 18 T N 8.181 122.525 114.554 -0.350 0.000 2.770 18 T HA 0.303 4.756 4.350 -0.045 -0.130 0.297 18 T C -0.922 173.609 174.700 -0.281 0.000 0.997 18 T CA 0.180 62.164 62.100 -0.194 0.000 0.949 18 T CB 0.585 69.394 68.868 -0.099 0.000 0.941 18 T HN 0.334 8.352 8.240 -0.371 0.000 0.457 19 F N 7.021 127.081 119.950 0.185 0.000 2.458 19 F HA 0.225 4.858 4.527 0.177 0.000 0.330 19 F C -1.417 174.505 175.800 0.205 0.000 1.082 19 F CA -0.865 57.279 58.000 0.240 0.000 0.995 19 F CB 2.995 42.278 39.000 0.471 0.000 1.170 19 F HN 0.923 9.444 8.300 0.368 0.000 0.478 20 R N -0.168 120.544 120.500 0.353 0.000 2.686 20 R HA 0.460 5.049 4.340 0.209 -0.124 0.283 20 R C -1.153 175.262 176.300 0.192 0.000 0.978 20 R CA -1.888 54.344 56.100 0.219 0.000 0.897 20 R CB 4.417 34.800 30.300 0.138 0.000 1.192 20 R HN 0.604 9.100 8.270 0.377 0.000 0.457 21 A N 2.743 125.637 122.820 0.124 0.000 2.548 21 A HA -0.337 4.155 4.320 0.081 -0.123 0.247 21 A C 1.037 178.672 177.584 0.086 0.000 1.067 21 A CA 1.312 53.398 52.037 0.083 0.000 0.757 21 A CB -0.483 18.542 19.000 0.042 0.000 0.996 21 A HN 0.361 8.415 8.150 0.110 0.162 0.504 22 G N 3.370 112.223 108.800 0.089 0.000 2.217 22 G HA2 -0.429 3.573 3.960 0.070 0.000 0.246 22 G HA3 -0.429 3.571 3.960 0.066 0.000 0.246 22 G C -0.776 174.183 174.900 0.099 0.000 0.990 22 G CA -0.133 45.015 45.100 0.080 0.000 0.627 22 G HN 0.145 8.490 8.290 0.091 0.000 0.522 23 V N 3.287 123.282 119.914 0.135 0.000 2.333 23 V HA 0.036 4.225 4.120 0.115 0.000 0.274 23 V C -1.067 175.149 176.094 0.204 0.000 1.028 23 V CA -0.944 61.445 62.300 0.149 0.000 0.851 23 V CB 0.594 32.505 31.823 0.146 0.000 1.000 23 V HN -0.097 7.990 8.190 0.152 0.194 0.456 24 S N 8.078 123.878 115.700 0.167 0.000 2.537 24 S HA 0.281 5.097 4.470 0.235 -0.205 0.275 24 S C -1.186 173.530 174.600 0.194 0.000 1.272 24 S CA 0.469 58.782 58.200 0.189 0.000 1.050 24 S CB 1.030 64.312 63.200 0.136 0.000 0.961 24 S HN 0.472 8.859 8.310 0.128 0.000 0.496 25 Q N 6.225 126.185 119.800 0.266 0.000 2.305 25 Q HA 0.324 4.743 4.340 0.132 0.000 0.271 25 Q C -1.433 174.707 176.000 0.233 0.000 1.046 25 Q CA -1.376 54.555 55.803 0.213 0.000 0.798 25 Q CB 4.321 33.152 28.738 0.155 0.000 1.286 25 Q HN 0.515 8.981 8.270 0.327 0.000 0.435 26 T N 2.766 117.409 114.554 0.148 0.000 2.870 26 T HA 0.263 4.927 4.350 0.179 -0.207 0.300 26 T C -0.081 174.723 174.700 0.173 0.000 0.989 26 T CA -0.005 62.187 62.100 0.153 0.000 1.139 26 T CB 0.179 69.105 68.868 0.097 0.000 0.920 26 T HN 0.169 8.471 8.240 0.103 0.000 0.537 27 V N -0.194 119.857 119.914 0.230 0.000 3.001 27 V HA 0.662 4.875 4.120 0.156 0.000 0.314 27 V C -2.617 173.600 176.094 0.204 0.000 1.099 27 V CA -4.514 57.910 62.300 0.206 0.000 0.989 27 V CB 2.435 34.395 31.823 0.228 0.000 1.040 27 V HN 0.353 8.577 8.190 0.272 0.129 0.434 28 P HA 0.270 4.780 4.420 0.150 0.000 0.274 28 P C 0.115 177.305 177.300 -0.184 0.000 1.256 28 P CA -0.886 62.243 63.100 0.048 0.000 0.795 28 P CB 1.288 32.999 31.700 0.018 0.000 1.038 29 K N 1.333 121.505 120.400 -0.381 0.000 2.103 29 K HA -0.413 2.970 4.320 -1.561 0.000 0.207 29 K C 1.847 178.278 176.600 -0.281 0.000 1.048 29 K CA 4.082 59.938 56.287 -0.717 0.000 0.930 29 K CB -0.218 32.021 32.500 -0.436 0.000 0.716 29 K HN 0.379 8.537 8.250 -0.153 0.000 0.444 30 K N -2.661 117.660 120.400 -0.133 0.000 2.009 30 K HA -0.303 3.997 4.320 -0.033 0.000 0.210 30 K C 2.291 178.888 176.600 -0.006 0.000 1.049 30 K CA 3.500 59.756 56.287 -0.051 0.000 0.929 30 K CB -0.464 32.009 32.500 -0.046 0.000 0.714 30 K HN 0.067 8.231 8.250 -0.119 0.015 0.440 31 L N -1.961 119.254 121.223 -0.013 0.000 2.156 31 L HA -0.263 4.117 4.340 0.068 0.000 0.208 31 L C 1.965 178.863 176.870 0.046 0.000 1.095 31 L CA 2.305 57.169 54.840 0.039 0.000 0.770 31 L CB -0.399 41.685 42.059 0.042 0.000 0.914 31 L HN -0.711 7.496 8.230 -0.037 0.000 0.439 32 Y N 0.895 121.103 120.300 -0.152 0.000 2.128 32 Y HA -0.541 3.938 4.550 -0.117 0.000 0.284 32 Y C 1.839 177.677 175.900 -0.104 0.000 1.154 32 Y CA 4.085 62.082 58.100 -0.172 0.000 1.149 32 Y CB 0.107 38.326 38.460 -0.402 0.000 0.976 32 Y HN 0.149 8.327 8.280 -0.001 0.101 0.505 33 E N -2.114 118.068 120.200 -0.031 0.000 2.230 33 E HA -0.364 3.889 4.350 -0.161 0.000 0.192 33 E C 2.056 178.637 176.600 -0.032 0.000 0.987 33 E CA 1.941 58.306 56.400 -0.058 0.000 0.841 33 E CB -0.060 29.650 29.700 0.018 0.000 0.783 33 E HN -0.456 7.922 8.360 0.030 0.000 0.481 34 Y N 1.705 121.951 120.300 -0.090 0.000 2.181 34 Y HA -0.360 4.170 4.550 -0.034 0.000 0.288 34 Y C 1.520 177.380 175.900 -0.067 0.000 1.146 34 Y CA 3.685 61.751 58.100 -0.056 0.000 1.164 34 Y CB 0.302 38.741 38.460 -0.034 0.000 0.982 34 Y HN -0.316 7.975 8.280 0.144 0.075 0.515 35 L N -4.659 116.537 121.223 -0.045 0.000 2.558 35 L HA -0.259 4.040 4.340 -0.069 0.000 0.225 35 L C 0.761 177.528 176.870 -0.170 0.000 1.128 35 L CA 0.908 55.669 54.840 -0.131 0.000 0.868 35 L CB -0.820 41.039 42.059 -0.333 0.000 1.006 35 L HN 0.248 8.370 8.230 0.003 0.110 0.454 36 N N -1.908 116.648 118.700 -0.240 0.000 2.270 36 N HA -0.229 4.353 4.740 -0.265 0.000 0.181 36 N C 0.898 176.313 175.510 -0.159 0.000 1.016 36 N CA 2.522 55.427 53.050 -0.243 0.000 0.870 36 N CB 0.273 38.598 38.487 -0.270 0.000 0.979 36 N HN -0.513 7.621 8.380 -0.229 0.108 0.431 37 E N -1.860 118.243 120.200 -0.162 0.000 2.112 37 E HA -0.146 4.130 4.350 -0.124 0.000 0.190 37 E C 0.326 176.838 176.600 -0.145 0.000 0.979 37 E CA 1.236 57.544 56.400 -0.154 0.000 0.814 37 E CB 0.681 30.269 29.700 -0.186 0.000 0.762 37 E HN -0.629 7.616 8.360 -0.180 0.007 0.460 38 N N 0.694 119.317 118.700 -0.127 0.000 2.415 38 N HA 0.234 4.935 4.740 -0.066 0.000 0.246 38 N C -1.766 173.733 175.510 -0.018 0.000 1.078 38 N CA -1.514 51.534 53.050 -0.004 0.000 0.942 38 N CB 0.334 38.940 38.487 0.198 0.000 1.140 38 N HN -0.662 7.530 8.380 -0.162 0.091 0.501 39 P HA 0.111 4.433 4.420 -0.163 0.000 0.246 39 P C -2.031 175.013 177.300 -0.426 0.000 1.686 39 P CA -0.114 62.812 63.100 -0.290 0.000 0.867 39 P CB -1.866 29.648 31.700 -0.310 0.000 1.733 40 Y N -4.421 115.716 120.300 -0.272 0.000 2.481 40 Y HA -0.044 4.225 4.550 -0.468 0.000 0.258 40 Y C -0.531 174.919 175.900 -0.751 0.000 1.103 40 Y CA 0.958 58.692 58.100 -0.610 0.000 1.287 40 Y CB 1.121 38.951 38.460 -1.051 0.000 1.108 40 Y HN -0.256 7.960 8.280 0.072 0.107 0.529 41 F N -3.098 116.806 119.950 -0.078 0.000 2.593 41 F HA 0.647 5.254 4.527 -0.092 -0.135 0.320 41 F C -0.567 175.174 175.800 -0.099 0.000 1.060 41 F CA -1.460 56.470 58.000 -0.116 0.000 0.940 41 F CB 4.207 43.079 39.000 -0.213 0.000 1.268 41 F HN -0.900 7.420 8.300 0.107 0.044 0.475 42 I N 2.029 122.677 120.570 0.129 0.000 2.353 42 I HA 0.271 4.465 4.170 0.040 0.000 0.293 42 I C -1.909 174.259 176.117 0.086 0.000 0.992 42 I CA -1.326 60.019 61.300 0.074 0.000 1.268 42 I CB 1.873 39.907 38.000 0.058 0.000 1.387 42 I HN 0.726 9.026 8.210 0.150 0.000 0.478 43 L N 7.838 129.094 121.223 0.055 0.000 2.307 43 L HA 0.571 5.114 4.340 0.119 -0.132 0.284 43 L C -0.465 176.533 176.870 0.214 0.000 1.023 43 L CA -0.910 53.984 54.840 0.091 0.000 0.810 43 L CB 2.059 44.028 42.059 -0.149 0.000 1.231 43 L HN 0.306 8.555 8.230 0.033 0.000 0.423 44 T N 4.362 119.104 114.554 0.314 0.000 2.971 44 T HA 0.392 4.873 4.350 0.218 0.000 0.304 44 T C -1.939 172.888 174.700 0.212 0.000 1.038 44 T CA -0.164 62.077 62.100 0.234 0.000 1.007 44 T CB 2.925 71.873 68.868 0.133 0.000 1.055 44 T HN 0.583 9.038 8.240 0.358 0.000 0.451 45 Q N 3.438 123.289 119.800 0.085 0.000 2.337 45 Q HA 0.719 5.120 4.340 -0.150 -0.151 0.270 45 Q C -1.369 174.543 176.000 -0.146 0.000 1.043 45 Q CA -1.417 54.302 55.803 -0.139 0.000 0.794 45 Q CB 2.623 31.142 28.738 -0.364 0.000 1.281 45 Q HN 0.324 8.658 8.270 0.107 0.000 0.446 46 E N 3.011 123.102 120.200 -0.181 0.000 2.343 46 E HA 0.287 4.570 4.350 -0.111 0.000 0.270 46 E C -1.608 174.888 176.600 -0.172 0.000 0.895 46 E CA -1.377 54.944 56.400 -0.132 0.000 0.767 46 E CB 3.889 33.548 29.700 -0.068 0.000 1.248 46 E HN 0.373 8.601 8.360 -0.221 0.000 0.440 47 L N 2.647 123.792 121.223 -0.129 0.000 2.277 47 L HA 0.219 4.462 4.340 -0.161 0.000 0.284 47 L C -0.203 176.620 176.870 -0.079 0.000 1.028 47 L CA -0.359 54.408 54.840 -0.122 0.000 0.835 47 L CB -0.057 41.941 42.059 -0.103 0.000 1.215 47 L HN 0.338 8.510 8.230 -0.098 0.000 0.425 48 N N 4.431 123.086 118.700 -0.075 0.000 2.216 48 N HA -0.211 4.504 4.740 -0.041 0.000 0.183 48 N C 0.169 175.656 175.510 -0.040 0.000 1.017 48 N CA 1.299 54.320 53.050 -0.048 0.000 0.861 48 N CB -0.029 38.433 38.487 -0.041 0.000 0.986 48 N HN 0.512 8.835 8.380 -0.095 0.000 0.428 49 N N 0.210 118.883 118.700 -0.045 0.000 2.663 49 N HA 0.021 4.745 4.740 -0.026 0.000 0.250 49 N C -0.529 174.962 175.510 -0.031 0.000 1.129 49 N CA -0.087 52.943 53.050 -0.033 0.000 0.995 49 N CB -1.023 37.446 38.487 -0.030 0.000 1.324 49 N HN -0.023 8.322 8.380 -0.059 0.000 0.512 50 Q N 3.553 123.338 119.800 -0.025 0.000 2.008 50 Q HA -0.077 4.248 4.340 -0.025 0.000 0.196 50 Q C 0.100 176.094 176.000 -0.010 0.000 0.973 50 Q CA 1.649 57.441 55.803 -0.020 0.000 0.826 50 Q CB 0.721 29.449 28.738 -0.017 0.000 0.894 50 Q HN -0.198 8.058 8.270 -0.023 0.000 0.439 51 K N -1.929 118.466 120.400 -0.008 0.000 2.541 51 K HA 0.225 4.547 4.320 0.004 0.000 0.250 51 K C -1.163 175.432 176.600 -0.008 0.000 0.950 51 K CA -0.774 55.512 56.287 -0.002 0.000 0.805 51 K CB 0.745 33.245 32.500 0.000 0.000 1.166 51 K HN -0.146 8.098 8.250 -0.011 0.000 0.430 52 D N 1.671 122.065 120.400 -0.010 0.000 2.607 52 D HA 0.120 4.745 4.640 -0.025 0.000 0.253 52 D C -1.411 174.870 176.300 -0.032 0.000 1.171 52 D CA -0.758 53.226 54.000 -0.027 0.000 1.084 52 D CB 2.249 43.023 40.800 -0.044 0.000 1.203 52 D HN 0.085 8.455 8.370 -0.000 0.000 0.629 53 D N -0.221 120.142 120.400 -0.063 0.000 2.456 53 D HA 0.336 4.955 4.640 -0.035 0.000 0.219 53 D C -1.586 174.653 176.300 -0.102 0.000 1.126 53 D CA -2.667 51.293 54.000 -0.066 0.000 0.890 53 D CB 0.735 41.489 40.800 -0.077 0.000 1.025 53 D HN 0.188 8.510 8.370 -0.081 0.000 0.511 54 P HA 0.164 4.583 4.420 -0.002 0.000 0.232 54 P C -2.204 175.162 177.300 0.111 0.000 1.814 54 P CA -0.701 62.432 63.100 0.056 0.000 1.085 54 P CB -1.371 30.405 31.700 0.127 0.000 1.901 55 I N -0.511 120.062 120.570 0.004 0.000 3.208 55 I HA 0.174 4.463 4.170 0.199 0.000 0.320 55 I C -2.979 173.124 176.117 -0.023 0.000 1.391 55 I CA -0.141 61.203 61.300 0.074 0.000 0.846 55 I CB 1.498 39.532 38.000 0.056 0.000 2.154 55 I HN -0.474 7.574 8.210 -0.202 0.041 0.745 56 N N -2.508 116.051 118.700 -0.235 0.000 2.752 56 N HA 0.238 5.081 4.740 -0.074 -0.148 0.268 56 N C -2.417 172.778 175.510 -0.524 0.000 1.190 56 N CA 0.006 52.904 53.050 -0.252 0.000 0.897 56 N CB 1.821 40.177 38.487 -0.218 0.000 1.515 56 N HN -0.721 7.335 8.380 -0.540 0.000 0.567 57 Y N 1.257 121.532 120.300 -0.041 0.000 2.677 57 Y HA 0.262 4.791 4.550 -0.035 0.000 0.334 57 Y C -0.837 175.044 175.900 -0.031 0.000 1.154 57 Y CA -1.172 56.904 58.100 -0.041 0.000 1.070 57 Y CB 4.046 42.469 38.460 -0.061 0.000 1.294 57 Y HN -0.013 8.329 8.280 0.105 0.000 0.475 58 T N 2.412 117.059 114.554 0.154 0.000 2.867 58 T HA -0.037 4.346 4.350 0.053 0.000 0.297 58 T C 0.992 175.736 174.700 0.074 0.000 0.989 58 T CA 0.679 62.828 62.100 0.080 0.000 1.159 58 T CB 0.908 69.813 68.868 0.062 0.000 0.928 58 T HN 0.335 8.694 8.240 0.198 0.000 0.538 59 E N 7.279 127.513 120.200 0.056 0.000 2.153 59 E HA -0.366 4.028 4.350 0.073 0.000 0.194 59 E C 1.707 178.337 176.600 0.050 0.000 0.988 59 E CA 3.337 59.771 56.400 0.057 0.000 0.811 59 E CB -1.137 28.590 29.700 0.045 0.000 0.746 59 E HN 0.665 9.051 8.360 0.044 0.000 0.466 60 S N -0.575 115.149 115.700 0.039 0.000 2.382 60 S HA -0.242 4.246 4.470 0.031 0.000 0.228 60 S C 2.301 176.919 174.600 0.030 0.000 1.027 60 S CA 3.167 61.386 58.200 0.032 0.000 0.991 60 S CB -0.997 62.219 63.200 0.025 0.000 0.823 60 S HN 0.221 8.542 8.310 0.037 0.011 0.469 61 E N 0.479 120.697 120.200 0.030 0.000 2.216 61 E HA -0.113 4.241 4.350 0.007 0.000 0.192 61 E C 1.187 177.778 176.600 -0.015 0.000 0.988 61 E CA 1.979 58.385 56.400 0.009 0.000 0.834 61 E CB -0.258 29.450 29.700 0.013 0.000 0.772 61 E HN -0.778 7.474 8.360 0.041 0.133 0.479 62 L N -3.157 118.070 121.223 0.006 0.000 2.313 62 L HA -0.156 4.106 4.340 -0.129 0.000 0.214 62 L C 1.366 178.332 176.870 0.161 0.000 1.119 62 L CA 1.721 56.569 54.840 0.013 0.000 0.809 62 L CB -0.134 41.952 42.059 0.044 0.000 0.933 62 L HN 0.142 8.193 8.230 0.033 0.199 0.449 63 K N -2.289 118.169 120.400 0.096 0.000 2.148 63 K HA -0.164 4.211 4.320 0.091 0.000 0.204 63 K C 1.475 178.117 176.600 0.070 0.000 1.050 63 K CA 1.547 57.882 56.287 0.081 0.000 0.942 63 K CB -0.245 32.284 32.500 0.049 0.000 0.724 63 K HN 0.066 8.142 8.250 0.067 0.215 0.446 64 G N -2.351 106.481 108.800 0.054 0.000 3.805 64 G HA2 0.106 4.090 3.960 0.039 0.000 0.290 64 G HA3 0.106 4.080 3.960 0.023 0.000 0.290 64 G C -1.223 173.697 174.900 0.033 0.000 1.077 64 G CA -0.810 44.312 45.100 0.037 0.000 0.852 64 G HN -0.553 7.638 8.290 0.044 0.124 0.531 65 M N 0.387 120.028 119.600 0.068 0.000 2.300 65 M HA 0.139 4.605 4.480 -0.023 0.000 0.348 65 M C -1.108 175.282 176.300 0.150 0.000 1.151 65 M CA -1.563 53.754 55.300 0.027 0.000 1.046 65 M CB 2.015 34.514 32.600 -0.168 0.000 1.647 65 M HN -0.857 7.326 8.290 0.129 0.185 0.451 66 N N 6.048 124.799 118.700 0.085 0.000 2.317 66 N HA -0.046 4.741 4.740 0.079 0.000 0.245 66 N C 1.017 176.624 175.510 0.162 0.000 1.294 66 N CA -0.262 52.844 53.050 0.093 0.000 0.924 66 N CB 0.989 39.500 38.487 0.039 0.000 1.186 66 N HN 0.349 8.741 8.380 0.019 0.000 0.495 67 K N 1.291 121.741 120.400 0.084 0.000 1.991 67 K HA -0.369 3.973 4.320 0.037 0.000 0.212 67 K C 1.623 178.273 176.600 0.084 0.000 1.049 67 K CA 3.947 60.270 56.287 0.061 0.000 0.932 67 K CB -0.204 32.309 32.500 0.022 0.000 0.717 67 K HN 0.439 8.720 8.250 0.052 0.000 0.441 68 A N -2.707 120.146 122.820 0.055 0.000 2.067 68 A HA -0.052 4.481 4.320 0.044 -0.186 0.219 68 A C 1.932 179.539 177.584 0.039 0.000 1.158 68 A CA 2.610 54.672 52.037 0.042 0.000 0.661 68 A CB -1.268 17.746 19.000 0.024 0.000 0.801 68 A HN 0.295 8.471 8.150 0.042 0.000 0.452 69 E N -0.328 119.891 120.200 0.033 0.000 2.028 69 E HA -0.295 4.025 4.350 -0.049 0.000 0.191 69 E C 2.716 179.290 176.600 -0.043 0.000 0.988 69 E CA 2.976 59.355 56.400 -0.035 0.000 0.799 69 E CB -0.870 28.778 29.700 -0.087 0.000 0.755 69 E HN 0.327 8.595 8.360 0.050 0.122 0.447 70 H N -1.387 117.658 119.070 -0.041 0.000 2.353 70 H HA -0.361 4.177 4.556 -0.030 0.000 0.298 70 H C 2.526 177.858 175.328 0.007 0.000 1.103 70 H CA 4.278 60.315 56.048 -0.019 0.000 1.293 70 H CB 0.043 29.802 29.762 -0.006 0.000 1.372 70 H HN -0.268 8.144 8.280 0.219 0.000 0.501 71 E N -1.173 119.109 120.200 0.137 0.000 2.047 71 E HA -0.313 4.097 4.350 0.100 0.000 0.191 71 E C 3.060 179.698 176.600 0.063 0.000 0.987 71 E CA 3.009 59.463 56.400 0.090 0.000 0.799 71 E CB -0.026 29.714 29.700 0.067 0.000 0.752 71 E HN -0.446 7.905 8.360 0.141 0.093 0.449 72 S N 0.571 116.297 115.700 0.042 0.000 2.382 72 S HA -0.312 4.179 4.470 0.035 0.000 0.228 72 S C 2.180 176.805 174.600 0.041 0.000 1.027 72 S CA 3.674 61.893 58.200 0.031 0.000 0.991 72 S CB -0.332 62.875 63.200 0.013 0.000 0.823 72 S HN 0.072 8.404 8.310 0.037 0.000 0.469 73 I N 3.133 123.725 120.570 0.036 0.000 2.076 73 I HA -0.482 3.747 4.170 0.098 0.000 0.237 73 I C 1.976 178.155 176.117 0.104 0.000 1.059 73 I CA 4.259 65.606 61.300 0.078 0.000 1.317 73 I CB -0.093 37.943 38.000 0.060 0.000 1.037 73 I HN -0.308 7.902 8.210 0.011 0.007 0.398 74 I N -1.785 118.848 120.570 0.104 0.000 2.676 74 I HA -0.436 3.820 4.170 0.143 0.000 0.259 74 I C 2.045 178.218 176.117 0.094 0.000 1.194 74 I CA 3.325 64.695 61.300 0.116 0.000 1.473 74 I CB -0.839 37.222 38.000 0.102 0.000 1.096 74 I HN -0.470 7.798 8.210 0.096 0.000 0.443 75 S N 1.146 116.891 115.700 0.074 0.000 2.383 75 S HA -0.230 4.438 4.470 0.059 -0.163 0.227 75 S C 1.492 176.126 174.600 0.057 0.000 1.026 75 S CA 3.699 61.935 58.200 0.059 0.000 0.981 75 S CB -0.178 63.050 63.200 0.047 0.000 0.818 75 S HN 0.262 8.506 8.310 0.072 0.109 0.472 76 N N 0.539 119.275 118.700 0.061 0.000 2.331 76 N HA -0.216 4.551 4.740 0.045 0.000 0.180 76 N C 1.498 177.042 175.510 0.058 0.000 1.019 76 N CA 2.484 55.567 53.050 0.055 0.000 0.881 76 N CB 0.315 38.838 38.487 0.059 0.000 0.972 76 N HN -0.699 7.608 8.380 0.067 0.113 0.435 77 L N -1.177 120.092 121.223 0.075 0.000 2.131 77 L HA -0.192 4.185 4.340 0.062 0.000 0.210 77 L C -0.146 176.769 176.870 0.076 0.000 1.092 77 L CA 1.812 56.700 54.840 0.081 0.000 0.759 77 L CB 0.872 43.004 42.059 0.122 0.000 0.903 77 L HN -0.579 7.595 8.230 0.087 0.108 0.435 78 G N -4.461 104.384 108.800 0.074 0.000 2.143 78 G HA2 -0.381 3.610 3.960 0.052 0.000 0.175 78 G HA3 -0.381 3.614 3.960 0.059 0.000 0.175 78 G C -0.486 174.459 174.900 0.075 0.000 1.004 78 G CA -0.372 44.766 45.100 0.064 0.000 0.671 78 G HN -0.817 7.383 8.290 0.075 0.136 0.512 79 R N -1.226 119.329 120.500 0.091 0.000 2.787 79 R HA 0.319 4.708 4.340 0.081 0.000 0.271 79 R C -1.720 174.619 176.300 0.064 0.000 0.993 79 R CA -2.324 53.829 56.100 0.088 0.000 0.993 79 R CB 3.043 33.415 30.300 0.120 0.000 1.155 79 R HN -0.221 8.107 8.270 0.096 0.000 0.486 80 N N 1.770 120.500 118.700 0.050 0.000 2.462 80 N HA 0.303 5.066 4.740 0.038 0.000 0.242 80 N C -1.011 174.540 175.510 0.068 0.000 1.010 80 N CA -1.639 51.432 53.050 0.035 0.000 0.939 80 N CB 0.166 38.651 38.487 -0.004 0.000 1.127 80 N HN 0.264 8.672 8.380 0.046 0.000 0.509 81 P HA 0.276 4.944 4.420 0.414 0.000 0.255 81 P C -0.344 177.028 177.300 0.120 0.000 1.301 81 P CA 0.358 63.572 63.100 0.190 0.000 0.817 81 P CB 0.026 31.800 31.700 0.124 0.000 1.259 82 S N -2.938 112.778 115.700 0.027 0.000 2.436 82 S HA -0.205 4.269 4.470 0.006 0.000 0.228 82 S C 0.620 175.172 174.600 -0.079 0.000 1.014 82 S CA 1.978 60.169 58.200 -0.016 0.000 0.950 82 S CB -0.219 62.966 63.200 -0.026 0.000 0.784 82 S HN -0.272 7.932 8.310 0.016 0.115 0.504 83 D N 0.665 120.948 120.400 -0.196 0.000 2.162 83 D HA -0.060 4.439 4.640 -0.234 0.000 0.203 83 D C -0.823 175.254 176.300 -0.373 0.000 0.967 83 D CA 2.055 55.841 54.000 -0.356 0.000 0.840 83 D CB 1.016 41.465 40.800 -0.587 0.000 0.972 83 D HN -0.675 7.554 8.370 -0.192 0.026 0.482 84 F N -2.345 117.556 119.950 -0.081 0.000 2.434 84 F HA 0.096 4.864 4.527 -0.060 -0.278 0.358 84 F C 0.129 175.893 175.800 -0.061 0.000 1.136 84 F CA -0.289 57.666 58.000 -0.074 0.000 1.157 84 F CB -1.136 37.804 39.000 -0.100 0.000 1.167 84 F HN -0.215 7.954 8.300 -0.219 0.000 0.539 85 K N 3.981 124.429 120.400 0.080 0.000 2.365 85 K HA 0.120 4.454 4.320 0.023 0.000 0.195 85 K C 0.006 176.615 176.600 0.014 0.000 1.079 85 K CA 0.518 56.822 56.287 0.027 0.000 0.979 85 K CB 1.323 33.821 32.500 -0.003 0.000 0.929 85 K HN 0.372 8.959 8.250 0.074 -0.292 0.523 86 N N 0.425 119.143 118.700 0.030 0.000 2.515 86 N HA 0.108 4.839 4.740 -0.014 0.000 0.279 86 N C 0.413 175.907 175.510 -0.028 0.000 1.164 86 N CA -0.396 52.656 53.050 0.003 0.000 0.982 86 N CB 1.013 39.511 38.487 0.017 0.000 1.170 86 N HN -0.186 8.633 8.380 0.062 -0.401 0.474 87 A N 1.921 124.701 122.820 -0.066 0.000 1.933 87 A HA -0.373 3.801 4.320 -0.244 0.000 0.218 87 A C 1.497 179.040 177.584 -0.068 0.000 1.175 87 A CA 3.251 55.211 52.037 -0.129 0.000 0.628 87 A CB -0.598 18.338 19.000 -0.108 0.000 0.814 87 A HN 0.642 8.762 8.150 -0.050 0.000 0.444 88 D N -2.146 118.243 120.400 -0.018 0.000 2.116 88 D HA -0.308 4.339 4.640 0.011 0.000 0.193 88 D C 2.021 178.334 176.300 0.021 0.000 0.998 88 D CA 3.597 57.603 54.000 0.010 0.000 0.836 88 D CB -0.510 40.302 40.800 0.021 0.000 0.951 88 D HN 0.352 8.703 8.370 -0.014 0.010 0.449 89 E N -1.423 118.802 120.200 0.041 0.000 2.038 89 E HA -0.363 4.034 4.350 0.078 0.000 0.195 89 E C 2.708 179.267 176.600 -0.069 0.000 1.000 89 E CA 3.397 59.835 56.400 0.063 0.000 0.803 89 E CB -0.324 29.521 29.700 0.241 0.000 0.750 89 E HN 0.167 8.555 8.360 0.046 0.000 0.448 90 R N -2.088 118.379 120.500 -0.054 0.000 2.092 90 R HA -0.282 3.960 4.340 -0.163 0.000 0.231 90 R C 2.874 179.224 176.300 0.083 0.000 1.119 90 R CA 3.251 59.322 56.100 -0.048 0.000 0.970 90 R CB 0.041 30.293 30.300 -0.080 0.000 0.864 90 R HN -0.718 7.535 8.270 -0.028 0.000 0.440 91 I N -0.400 120.219 120.570 0.081 0.000 2.286 91 I HA -0.434 3.876 4.170 0.233 0.000 0.245 91 I C 1.565 177.728 176.117 0.076 0.000 1.104 91 I CA 3.569 64.952 61.300 0.139 0.000 1.397 91 I CB -0.248 37.822 38.000 0.115 0.000 1.072 91 I HN 0.300 8.517 8.210 0.013 0.000 0.417 92 A N -0.013 122.832 122.820 0.041 0.000 1.902 92 A HA -0.321 4.008 4.320 0.015 0.000 0.217 92 A C 1.831 179.415 177.584 0.000 0.000 1.181 92 A CA 3.135 55.184 52.037 0.020 0.000 0.623 92 A CB -1.011 18.003 19.000 0.024 0.000 0.818 92 A HN -0.068 8.102 8.150 0.033 0.000 0.443 93 Y N -0.999 119.209 120.300 -0.154 0.000 2.181 93 Y HA -0.360 4.088 4.550 -0.170 0.000 0.288 93 Y C 1.854 177.687 175.900 -0.112 0.000 1.146 93 Y CA 3.964 61.940 58.100 -0.207 0.000 1.164 93 Y CB 0.223 38.400 38.460 -0.473 0.000 0.982 93 Y HN -0.539 7.766 8.280 0.041 0.000 0.515 94 I N -1.636 118.977 120.570 0.071 0.000 2.394 94 I HA -0.475 3.817 4.170 0.053 -0.091 0.251 94 I C 1.877 177.984 176.117 -0.018 0.000 1.136 94 I CA 3.505 64.838 61.300 0.055 0.000 1.425 94 I CB 0.091 38.169 38.000 0.130 0.000 1.079 94 I HN -0.614 7.665 8.210 0.115 0.000 0.425 95 L N -1.262 119.950 121.223 -0.019 0.000 2.275 95 L HA -0.340 3.986 4.340 -0.023 0.000 0.215 95 L C 2.207 179.027 176.870 -0.083 0.000 1.119 95 L CA 2.499 57.318 54.840 -0.035 0.000 0.790 95 L CB -0.849 41.202 42.059 -0.014 0.000 0.919 95 L HN -0.025 8.107 8.230 0.005 0.102 0.443 96 K N -1.306 119.008 120.400 -0.145 0.000 2.147 96 K HA -0.320 3.918 4.320 -0.136 0.000 0.205 96 K C 2.488 178.986 176.600 -0.170 0.000 1.049 96 K CA 3.064 59.239 56.287 -0.187 0.000 0.936 96 K CB -0.368 31.938 32.500 -0.323 0.000 0.722 96 K HN -0.487 7.527 8.250 -0.163 0.138 0.446 97 Q N -2.145 117.557 119.800 -0.164 0.000 2.302 97 Q HA -0.081 4.179 4.340 -0.132 0.000 0.202 97 Q C 2.049 177.984 176.000 -0.108 0.000 0.936 97 Q CA 1.787 57.511 55.803 -0.132 0.000 0.886 97 Q CB -0.186 28.480 28.738 -0.119 0.000 0.986 97 Q HN -0.553 7.481 8.270 -0.164 0.137 0.487 98 I N -0.800 119.712 120.570 -0.097 0.000 2.676 98 I HA -0.381 3.727 4.170 -0.103 0.000 0.259 98 I C 0.207 176.281 176.117 -0.072 0.000 1.194 98 I CA 1.546 62.794 61.300 -0.087 0.000 1.473 98 I CB 0.164 38.124 38.000 -0.067 0.000 1.096 98 I HN -0.754 7.314 8.210 -0.091 0.087 0.443 99 D N -2.645 117.711 120.400 -0.074 0.000 2.249 99 D HA -0.184 4.424 4.640 -0.054 0.000 0.205 99 D C 0.520 176.779 176.300 -0.069 0.000 0.962 99 D CA 1.790 55.751 54.000 -0.065 0.000 0.860 99 D CB 0.701 41.462 40.800 -0.065 0.000 0.955 99 D HN -0.604 7.590 8.370 -0.083 0.126 0.505 100 N N -2.579 116.072 118.700 -0.081 0.000 2.457 100 N HA -0.152 4.544 4.740 -0.073 0.000 0.180 100 N C 0.430 175.896 175.510 -0.073 0.000 1.050 100 N CA 1.403 54.406 53.050 -0.078 0.000 0.906 100 N CB 0.652 39.087 38.487 -0.086 0.000 0.968 100 N HN -0.609 7.540 8.380 -0.091 0.176 0.445 101 K N 0.564 120.920 120.400 -0.074 0.000 2.111 101 K HA -0.004 4.276 4.320 -0.067 0.000 0.249 101 K C 0.149 176.715 176.600 -0.057 0.000 1.157 101 K CA -0.009 56.237 56.287 -0.068 0.000 1.048 101 K CB -1.447 31.008 32.500 -0.074 0.000 1.498 101 K HN -0.724 7.456 8.250 -0.079 0.023 0.344 102 G N 2.706 111.471 108.800 -0.057 0.000 2.490 102 G HA2 -0.015 3.922 3.960 -0.039 0.000 0.211 102 G HA3 -0.015 3.915 3.960 -0.051 0.000 0.211 102 G C -0.779 174.100 174.900 -0.035 0.000 1.159 102 G CA 0.165 45.237 45.100 -0.046 0.000 0.819 102 G HN -0.202 8.026 8.290 -0.066 0.023 0.539 103 E N -1.500 118.672 120.200 -0.047 0.000 2.369 103 E HA 0.269 4.616 4.350 -0.005 0.000 0.270 103 E C -1.126 175.453 176.600 -0.035 0.000 0.909 103 E CA -0.888 55.495 56.400 -0.027 0.000 0.775 103 E CB 0.974 30.664 29.700 -0.016 0.000 1.270 103 E HN -0.444 7.877 8.360 -0.065 0.000 0.445 104 L N -1.190 120.024 121.223 -0.015 0.000 2.691 104 L HA 0.153 4.488 4.340 -0.009 0.000 0.185 104 L C 0.627 177.489 176.870 -0.013 0.000 1.081 104 L CA 0.418 55.255 54.840 -0.003 0.000 0.865 104 L CB 0.801 42.869 42.059 0.015 0.000 1.370 104 L HN 0.204 8.434 8.230 0.001 0.000 0.488 105 E N 0.350 120.559 120.200 0.016 0.000 2.028 105 E HA 0.129 4.523 4.350 0.074 0.000 0.275 105 E C -0.830 175.743 176.600 -0.045 0.000 1.171 105 E CA -0.845 55.577 56.400 0.038 0.000 1.186 105 E CB -2.360 27.414 29.700 0.123 0.000 1.256 105 E HN 0.074 8.450 8.360 0.026 0.000 0.474 106 H N 0.866 119.703 119.070 -0.388 0.000 2.533 106 H HA 0.002 4.469 4.556 -0.149 0.000 0.271 106 H C -0.462 174.704 175.328 -0.270 0.000 1.000 106 H CA 0.189 56.062 56.048 -0.291 0.000 1.149 106 H CB 0.227 29.823 29.762 -0.276 0.000 1.375 106 H HN -0.565 7.396 8.280 -0.441 0.055 0.582 107 H N -1.027 118.053 119.070 0.016 0.000 2.511 107 H HA 0.110 4.616 4.556 -0.084 0.000 0.346 107 H C 0.134 175.431 175.328 -0.052 0.000 1.128 107 H CA -1.238 54.770 56.048 -0.066 0.000 1.342 107 H CB 0.850 30.566 29.762 -0.077 0.000 1.470 107 H HN -0.345 7.619 8.280 -0.331 0.117 0.546 108 H N 2.435 121.575 119.070 0.116 0.000 2.548 108 H HA -0.143 4.450 4.556 0.062 0.000 0.366 108 H C 0.306 175.764 175.328 0.216 0.000 1.433 108 H CA -0.061 56.047 56.048 0.100 0.000 1.443 108 H CB 0.682 30.470 29.762 0.044 0.000 1.594 108 H HN 0.249 8.408 8.280 -0.202 0.000 0.608 109 H N -2.563 116.663 119.070 0.260 0.000 3.395 109 H HA -0.387 4.272 4.556 0.171 0.000 0.222 109 H C -1.542 173.907 175.328 0.201 0.000 1.099 109 H CA 0.729 56.879 56.048 0.170 0.000 1.182 109 H CB -0.662 29.155 29.762 0.092 0.000 1.188 109 H HN 0.613 9.154 8.280 0.435 0.000 0.317 110 H N -1.545 117.567 119.070 0.070 0.000 2.806 110 H HA 0.085 4.604 4.556 -0.061 0.000 0.218 110 H C -2.555 172.843 175.328 0.116 0.000 1.392 110 H CA -0.605 55.450 56.048 0.012 0.000 1.358 110 H CB 1.100 30.857 29.762 -0.008 0.000 1.944 110 H HN 0.058 8.432 8.280 0.308 0.090 0.530 111 H N 0.000 119.112 119.070 0.070 0.000 2.539 111 H HA 0.000 4.549 4.556 -0.012 0.000 0.296 111 H CA 0.000 56.060 56.048 0.021 0.000 1.023 111 H CB 0.000 29.783 29.762 0.035 0.000 1.292 111 H HN 0.000 8.407 8.280 0.212 0.000 0.496