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 1i0u_1_A DATA FIRST_RESID 1 DATA SEQUENCE GTNEcLDNNG GcSHVcNDLK IGYEcLcPDG FQLVAQRRcE DIDEcQDPDT DATA SEQUENCE cSQLcVNLEG GYKcQcEEGF QLDPHTKAcK AV 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 4.130 3.960 0.284 0.000 0.244 1 G C 0.000 174.938 174.900 0.064 0.000 0.946 1 G CA 0.000 45.222 45.100 0.204 0.000 0.502 2 T N 1.950 116.518 114.554 0.024 0.000 2.652 2 T HA -0.121 4.206 4.350 -0.039 0.000 0.345 2 T C -0.725 173.852 174.700 -0.206 0.000 1.051 2 T CA -0.511 61.538 62.100 -0.086 0.000 1.021 2 T CB 0.818 69.648 68.868 -0.063 0.000 1.141 2 T HN -0.090 8.245 8.240 0.158 0.000 0.518 3 N N 0.713 119.312 118.700 -0.168 0.000 2.936 3 N HA 0.132 4.759 4.740 -0.190 0.000 0.243 3 N C -0.210 175.192 175.510 -0.180 0.000 1.149 3 N CA -0.855 52.096 53.050 -0.165 0.000 0.914 3 N CB -0.490 37.942 38.487 -0.092 0.000 1.179 3 N HN 0.228 8.536 8.380 -0.120 0.000 0.502 4 E N 2.746 122.777 120.200 -0.282 0.000 2.472 4 E HA -0.187 4.069 4.350 -0.157 0.000 0.200 4 E C 1.042 177.571 176.600 -0.119 0.000 1.046 4 E CA 2.125 58.399 56.400 -0.209 0.000 0.871 4 E CB -0.822 28.721 29.700 -0.263 0.000 0.806 4 E HN 0.418 8.519 8.360 -0.432 0.000 0.533 5 c N -1.777 116.757 118.600 -0.111 0.000 2.429 5 c HA -0.237 4.297 4.570 -0.060 0.000 0.277 5 c C 1.227 175.284 174.090 -0.056 0.000 1.262 5 c CA 2.754 59.041 56.329 -0.069 0.000 1.733 5 c CB -1.552 40.921 42.510 -0.061 0.000 2.010 5 c HN -0.674 7.538 8.230 -0.134 -0.062 0.483 6 L N -1.520 119.668 121.223 -0.059 0.000 2.021 6 L HA -0.373 3.944 4.340 -0.039 0.000 0.215 6 L C 1.060 177.906 176.870 -0.040 0.000 1.074 6 L CA 2.145 56.958 54.840 -0.045 0.000 0.760 6 L CB -0.305 41.727 42.059 -0.045 0.000 0.889 6 L HN -0.532 7.642 8.230 -0.071 0.014 0.433 7 D N -2.782 117.592 120.400 -0.043 0.000 2.530 7 D HA 0.055 4.676 4.640 -0.030 0.000 0.282 7 D C -1.179 175.098 176.300 -0.038 0.000 1.204 7 D CA -1.583 52.396 54.000 -0.035 0.000 1.093 7 D CB 1.338 42.121 40.800 -0.029 0.000 1.154 7 D HN -0.702 7.631 8.370 -0.053 0.005 0.593 8 N N -1.430 117.251 118.700 -0.031 0.000 2.301 8 N HA -0.341 4.402 4.740 -0.046 -0.030 0.267 8 N C 0.448 175.937 175.510 -0.033 0.000 1.304 8 N CA 1.588 54.617 53.050 -0.035 0.000 0.851 8 N CB -0.065 38.409 38.487 -0.022 0.000 1.070 8 N HN 0.112 8.478 8.380 -0.025 0.000 0.483 9 N N 5.198 123.871 118.700 -0.045 0.000 2.257 9 N HA -0.413 4.304 4.740 -0.037 0.000 0.289 9 N C 0.993 176.504 175.510 0.002 0.000 1.348 9 N CA 1.377 54.409 53.050 -0.030 0.000 1.054 9 N CB -0.428 38.035 38.487 -0.039 0.000 1.478 9 N HN 0.029 8.371 8.380 -0.063 0.000 0.486 10 G N 3.892 112.688 108.800 -0.007 0.000 2.200 10 G HA2 -0.363 3.609 3.960 0.021 0.000 0.268 10 G HA3 -0.363 3.638 3.960 0.069 0.000 0.268 10 G C -0.565 174.377 174.900 0.069 0.000 0.986 10 G CA 0.796 45.921 45.100 0.041 0.000 0.677 10 G HN 0.300 8.461 8.290 -0.039 0.105 0.532 11 G N -3.832 104.991 108.800 0.038 0.000 3.006 11 G HA2 -0.188 3.791 3.960 0.032 0.000 0.195 11 G HA3 -0.188 3.805 3.960 0.054 0.000 0.195 11 G C -0.580 174.333 174.900 0.022 0.000 1.034 11 G CA -0.051 45.072 45.100 0.039 0.000 0.807 11 G HN -0.340 7.716 8.290 0.015 0.243 0.469 12 c N 0.132 118.745 118.600 0.022 0.000 2.381 12 c HA 0.775 5.335 4.570 -0.016 0.000 0.079 12 c C -1.194 172.822 174.090 -0.124 0.000 2.547 12 c CA -2.441 53.877 56.329 -0.019 0.000 1.903 12 c CB 2.412 44.980 42.510 0.098 0.000 2.820 12 c HN -0.104 8.076 8.230 0.039 0.073 0.319 13 S N -2.980 112.533 115.700 -0.312 0.000 2.865 13 S HA 0.223 4.592 4.470 -0.168 0.000 0.240 13 S C -0.724 173.628 174.600 -0.413 0.000 0.795 13 S CA 0.090 58.102 58.200 -0.314 0.000 1.073 13 S CB -0.772 62.260 63.200 -0.280 0.000 1.393 13 S HN 0.075 8.090 8.310 -0.493 0.000 0.491 14 H N 1.426 120.497 119.070 0.002 0.000 4.129 14 H HA 0.265 4.819 4.556 -0.003 0.000 0.183 14 H C -0.654 174.674 175.328 0.001 0.000 1.373 14 H CA 0.519 56.568 56.048 0.002 0.000 1.568 14 H CB 1.744 31.513 29.762 0.010 0.000 1.594 14 H HN -0.408 7.807 8.280 -0.108 0.000 0.439 15 V N 0.153 120.162 119.914 0.158 0.000 2.326 15 V HA 0.097 4.260 4.120 0.054 -0.011 0.281 15 V C -1.122 175.009 176.094 0.061 0.000 1.015 15 V CA -0.689 61.657 62.300 0.077 0.000 0.823 15 V CB 0.645 32.507 31.823 0.065 0.000 1.009 15 V HN -0.422 7.898 8.190 0.216 0.000 0.436 16 c N 6.924 125.543 118.600 0.032 0.000 2.485 16 c HA 0.280 5.030 4.570 0.030 -0.162 0.408 16 c C 0.079 174.181 174.090 0.020 0.000 1.034 16 c CA -2.856 53.480 56.329 0.012 0.000 1.267 16 c CB -2.908 39.584 42.510 -0.031 0.000 1.703 16 c HN 0.242 8.545 8.230 0.020 -0.061 0.530 17 N N 4.925 123.658 118.700 0.055 0.000 2.602 17 N HA 0.022 4.790 4.740 0.046 0.000 0.238 17 N C -1.176 174.404 175.510 0.116 0.000 1.084 17 N CA -1.015 52.074 53.050 0.065 0.000 0.952 17 N CB 1.000 39.524 38.487 0.062 0.000 1.244 17 N HN -0.020 8.280 8.380 0.071 0.123 0.512 18 D N 6.376 126.833 120.400 0.095 0.000 2.449 18 D HA -0.284 4.655 4.640 0.257 -0.144 0.278 18 D C -0.254 176.214 176.300 0.280 0.000 1.417 18 D CA 1.176 55.288 54.000 0.186 0.000 1.192 18 D CB -0.191 40.632 40.800 0.038 0.000 1.129 18 D HN -0.367 8.003 8.370 0.043 0.026 0.539 19 L N 3.908 125.348 121.223 0.361 0.000 2.468 19 L HA -0.107 4.289 4.340 0.094 0.000 0.253 19 L C 0.152 177.067 176.870 0.076 0.000 1.237 19 L CA 0.305 55.223 54.840 0.129 0.000 0.823 19 L CB 1.698 43.768 42.059 0.019 0.000 1.124 19 L HN -0.475 8.056 8.230 0.501 0.000 0.504 20 K N -1.407 118.988 120.400 -0.009 0.000 2.031 20 K HA -0.225 4.118 4.320 0.039 0.000 0.205 20 K C -0.386 176.129 176.600 -0.141 0.000 1.049 20 K CA 1.728 58.002 56.287 -0.022 0.000 0.939 20 K CB 0.357 32.846 32.500 -0.018 0.000 0.717 20 K HN 0.081 8.323 8.250 -0.013 0.000 0.438 21 I N -0.616 119.821 120.570 -0.222 0.000 2.563 21 I HA 0.042 3.950 4.170 -0.437 0.000 0.285 21 I C -0.870 175.046 176.117 -0.334 0.000 1.123 21 I CA -0.133 60.983 61.300 -0.308 0.000 1.059 21 I CB 1.487 39.393 38.000 -0.156 0.000 1.229 21 I HN -0.704 7.407 8.210 -0.163 0.000 0.442 22 G N 5.780 114.268 108.800 -0.520 0.000 2.467 22 G HA2 -0.355 3.454 3.960 -0.251 0.000 0.242 22 G HA3 -0.355 3.497 3.960 -0.180 0.000 0.242 22 G C -0.598 174.177 174.900 -0.208 0.000 1.127 22 G CA -0.324 44.596 45.100 -0.300 0.000 0.924 22 G HN 0.137 7.933 8.290 -0.823 0.000 0.499 23 Y N -1.847 118.459 120.300 0.010 0.000 3.137 23 Y HA -0.397 4.251 4.550 0.011 -0.092 0.348 23 Y C 0.567 176.476 175.900 0.016 0.000 1.275 23 Y CA 0.752 58.860 58.100 0.012 0.000 1.516 23 Y CB -0.031 38.436 38.460 0.012 0.000 1.268 23 Y HN -0.404 7.196 8.280 -1.133 0.000 0.644 24 E N -0.559 119.757 120.200 0.193 0.000 2.232 24 E HA 0.235 4.642 4.350 0.096 0.000 0.264 24 E C -1.343 175.319 176.600 0.105 0.000 0.973 24 E CA -1.697 54.771 56.400 0.114 0.000 0.849 24 E CB 3.438 33.187 29.700 0.082 0.000 1.198 24 E HN 0.084 8.474 8.360 0.223 0.104 0.407 25 c N 3.870 122.524 118.600 0.091 0.000 3.075 25 c HA 0.528 5.342 4.570 0.112 -0.177 0.262 25 c C -0.635 173.505 174.090 0.082 0.000 1.371 25 c CA -2.026 54.367 56.329 0.107 0.000 1.594 25 c CB -1.602 40.985 42.510 0.130 0.000 1.849 25 c HN 0.595 8.872 8.230 0.079 0.000 0.475 26 L N 1.942 123.206 121.223 0.068 0.000 2.475 26 L HA 0.137 4.493 4.340 0.027 0.000 0.212 26 L C -0.198 176.690 176.870 0.030 0.000 1.204 26 L CA -0.534 54.330 54.840 0.041 0.000 0.843 26 L CB 1.467 43.551 42.059 0.041 0.000 1.360 26 L HN -0.482 7.792 8.230 0.072 0.000 0.527 27 c N -2.010 116.599 118.600 0.015 0.000 2.369 27 c HA 0.410 4.954 4.570 -0.045 0.000 0.358 27 c C -0.366 173.737 174.090 0.022 0.000 1.274 27 c CA -1.831 54.498 56.329 0.001 0.000 1.935 27 c CB -1.314 41.208 42.510 0.019 0.000 2.431 27 c HN 0.363 8.606 8.230 0.022 0.000 0.545 28 P HA -0.165 4.272 4.420 0.027 0.000 0.213 28 P C -0.652 176.641 177.300 -0.012 0.000 1.170 28 P CA 1.257 64.368 63.100 0.018 0.000 0.893 28 P CB 0.410 32.127 31.700 0.027 0.000 0.784 29 D N -2.073 118.295 120.400 -0.054 0.000 2.414 29 D HA -0.055 4.542 4.640 -0.071 0.000 0.259 29 D C 0.647 176.931 176.300 -0.027 0.000 1.269 29 D CA -0.620 53.321 54.000 -0.099 0.000 1.028 29 D CB 0.116 40.756 40.800 -0.268 0.000 1.093 29 D HN -0.421 7.910 8.370 -0.065 0.000 0.545 30 G N -2.894 105.905 108.800 -0.002 0.000 2.462 30 G HA2 -0.235 3.784 3.960 0.099 0.000 0.220 30 G HA3 -0.235 3.832 3.960 0.179 0.000 0.220 30 G C 0.369 175.458 174.900 0.314 0.000 1.121 30 G CA 0.585 45.773 45.100 0.146 0.000 0.758 30 G HN 0.092 8.340 8.290 -0.069 0.000 0.559 31 F N -0.516 119.433 119.950 -0.002 0.000 2.587 31 F HA -0.265 4.257 4.527 -0.009 0.000 0.327 31 F C 0.518 176.307 175.800 -0.019 0.000 1.232 31 F CA -0.870 57.123 58.000 -0.011 0.000 1.353 31 F CB 0.123 39.113 39.000 -0.015 0.000 1.156 31 F HN -0.663 8.074 8.300 0.257 -0.284 0.599 32 Q N -2.055 117.824 119.800 0.132 0.000 2.214 32 Q HA 0.133 4.505 4.340 0.053 0.000 0.251 32 Q C -0.738 175.283 176.000 0.035 0.000 0.936 32 Q CA -1.334 54.499 55.803 0.050 0.000 0.894 32 Q CB 2.250 30.986 28.738 -0.003 0.000 1.252 32 Q HN 0.094 8.406 8.270 0.069 0.000 0.448 33 L N 3.642 124.873 121.223 0.013 0.000 2.404 33 L HA 0.041 4.368 4.340 -0.022 0.000 0.277 33 L C -0.388 176.477 176.870 -0.009 0.000 1.184 33 L CA 0.294 55.129 54.840 -0.008 0.000 1.013 33 L CB -1.271 40.784 42.059 -0.007 0.000 1.318 33 L HN 0.416 8.656 8.230 0.015 0.000 0.435 34 V N 7.492 127.399 119.914 -0.011 0.000 2.261 34 V HA -0.125 3.985 4.120 -0.016 0.000 0.235 34 V C 0.875 176.962 176.094 -0.012 0.000 1.044 34 V CA 2.665 64.956 62.300 -0.015 0.000 1.007 34 V CB 0.387 32.197 31.823 -0.021 0.000 0.647 34 V HN -0.329 7.841 8.190 -0.008 0.015 0.462 35 A N -2.674 120.139 122.820 -0.010 0.000 3.077 35 A HA 0.034 4.351 4.320 -0.004 0.000 0.255 35 A C -0.655 176.928 177.584 -0.001 0.000 1.728 35 A CA -0.339 51.695 52.037 -0.005 0.000 1.383 35 A CB -2.205 16.794 19.000 -0.001 0.000 1.097 35 A HN -0.221 7.922 8.150 -0.011 0.000 0.634 36 Q N 0.003 119.802 119.800 -0.001 0.000 2.117 36 Q HA -0.476 3.868 4.340 0.006 0.000 0.177 36 Q C 0.019 176.024 176.000 0.007 0.000 2.920 36 Q CA 3.152 58.958 55.803 0.006 0.000 0.193 36 Q CB -1.543 27.203 28.738 0.013 0.000 0.212 36 Q HN 0.258 8.445 8.270 -0.003 0.081 0.373 37 R N -3.901 116.604 120.500 0.009 0.000 2.476 37 R HA 0.314 4.661 4.340 0.011 0.000 0.276 37 R C -0.523 175.734 176.300 -0.070 0.000 0.941 37 R CA -1.365 54.743 56.100 0.013 0.000 1.088 37 R CB 1.364 31.712 30.300 0.080 0.000 1.216 37 R HN -0.253 7.976 8.270 0.012 0.047 0.533 38 R N 1.638 122.105 120.500 -0.054 0.000 2.255 38 R HA 0.040 4.302 4.340 -0.129 0.000 0.326 38 R C -1.999 174.258 176.300 -0.073 0.000 0.986 38 R CA -0.632 55.424 56.100 -0.074 0.000 0.847 38 R CB 0.823 31.117 30.300 -0.010 0.000 1.111 38 R HN -0.613 7.473 8.270 -0.023 0.170 0.452 39 c N 5.738 124.276 118.600 -0.104 0.000 2.350 39 c HA 0.756 5.516 4.570 -0.001 -0.191 0.348 39 c C -0.493 173.668 174.090 0.118 0.000 1.260 39 c CA -1.098 55.227 56.329 -0.007 0.000 1.966 39 c CB 0.192 42.678 42.510 -0.041 0.000 2.380 39 c HN 0.651 8.771 8.230 -0.184 0.000 0.535 40 E N 2.070 122.359 120.200 0.147 0.000 2.401 40 E HA 0.312 4.927 4.350 0.442 0.000 0.280 40 E C -2.656 173.823 176.600 -0.202 0.000 1.039 40 E CA -1.133 55.347 56.400 0.134 0.000 0.814 40 E CB 3.878 33.594 29.700 0.027 0.000 1.275 40 E HN 0.740 9.156 8.360 0.093 0.000 0.448 41 D N 1.005 120.942 120.400 -0.772 0.000 2.440 41 D HA 0.121 4.341 4.640 -0.700 0.000 0.258 41 D C 0.250 176.255 176.300 -0.492 0.000 1.092 41 D CA -1.501 51.896 54.000 -1.004 0.000 1.016 41 D CB 1.304 40.831 40.800 -2.121 0.000 1.141 41 D HN -0.079 7.869 8.370 -0.703 0.000 0.552 42 I N -0.776 119.565 120.570 -0.382 0.000 3.060 42 I HA -0.188 3.864 4.170 -0.197 0.000 0.285 42 I C -1.775 174.194 176.117 -0.247 0.000 1.190 42 I CA 0.287 61.440 61.300 -0.245 0.000 1.363 42 I CB 1.438 39.320 38.000 -0.197 0.000 1.396 42 I HN -0.117 7.851 8.210 -0.403 0.000 0.607 43 D N 4.495 124.784 120.400 -0.185 0.000 2.329 43 D HA 0.168 4.704 4.640 -0.173 0.000 0.232 43 D C -0.003 176.177 176.300 -0.200 0.000 1.088 43 D CA -1.042 52.858 54.000 -0.166 0.000 0.835 43 D CB 0.951 41.689 40.800 -0.103 0.000 1.078 43 D HN 0.077 8.354 8.370 -0.154 0.000 0.495 44 E N 5.489 125.502 120.200 -0.311 0.000 2.208 44 E HA -0.133 4.026 4.350 -0.318 0.000 0.193 44 E C 1.564 178.045 176.600 -0.199 0.000 0.988 44 E CA 2.388 58.550 56.400 -0.396 0.000 0.828 44 E CB -0.154 28.944 29.700 -1.003 0.000 0.763 44 E HN 0.307 8.457 8.360 -0.350 0.000 0.478 45 c N -1.314 117.218 118.600 -0.112 0.000 2.548 45 c HA -0.152 4.422 4.570 0.006 0.000 0.284 45 c C 2.009 176.079 174.090 -0.034 0.000 1.252 45 c CA 2.022 58.337 56.329 -0.024 0.000 1.725 45 c CB -1.454 41.064 42.510 0.014 0.000 2.098 45 c HN -0.102 8.218 8.230 -0.117 -0.161 0.471 46 Q N -1.476 118.299 119.800 -0.042 0.000 2.156 46 Q HA -0.281 4.042 4.340 -0.029 0.000 0.211 46 Q C 0.573 176.548 176.000 -0.042 0.000 0.995 46 Q CA 1.912 57.692 55.803 -0.039 0.000 0.877 46 Q CB -0.251 28.460 28.738 -0.044 0.000 0.920 46 Q HN -0.426 8.095 8.270 -0.044 -0.278 0.416 47 D N -0.448 119.916 120.400 -0.059 0.000 2.350 47 D HA 0.226 4.839 4.640 -0.046 0.000 0.249 47 D C -1.520 174.754 176.300 -0.044 0.000 1.119 47 D CA -2.137 51.829 54.000 -0.056 0.000 0.886 47 D CB 1.484 42.237 40.800 -0.079 0.000 1.195 47 D HN -0.727 7.586 8.370 -0.077 0.010 0.437 48 P HA 0.107 4.525 4.420 -0.004 0.000 0.263 48 P C -1.922 175.370 177.300 -0.013 0.000 1.601 48 P CA 0.315 63.408 63.100 -0.012 0.000 1.161 48 P CB -0.607 31.090 31.700 -0.005 0.000 1.730 49 D N 2.951 123.341 120.400 -0.016 0.000 2.135 49 D HA 0.044 4.681 4.640 -0.005 0.000 0.318 49 D C 0.680 176.989 176.300 0.016 0.000 1.109 49 D CA 0.371 54.362 54.000 -0.014 0.000 0.952 49 D CB 1.928 42.696 40.800 -0.053 0.000 1.816 49 D HN 0.150 8.489 8.370 -0.017 0.021 0.528 50 T N 0.921 115.490 114.554 0.025 0.000 3.127 50 T HA -0.094 4.326 4.350 0.115 0.000 0.207 50 T C 0.274 175.021 174.700 0.078 0.000 0.912 50 T CA 1.234 63.386 62.100 0.085 0.000 2.256 50 T CB 0.511 69.453 68.868 0.123 0.000 1.591 50 T HN -0.565 7.674 8.240 -0.002 0.000 0.397 51 c N 0.061 118.709 118.600 0.079 0.000 2.531 51 c HA 0.127 4.747 4.570 0.082 0.000 0.369 51 c C 0.151 174.292 174.090 0.085 0.000 1.258 51 c CA -0.274 56.106 56.329 0.084 0.000 1.876 51 c CB 1.705 44.271 42.510 0.093 0.000 2.256 51 c HN -0.295 7.983 8.230 0.080 0.000 0.510 52 S N 1.053 116.826 115.700 0.123 0.000 2.377 52 S HA -0.327 4.213 4.470 0.117 0.000 0.224 52 S C 0.490 175.151 174.600 0.102 0.000 1.042 52 S CA 2.803 61.096 58.200 0.155 0.000 1.086 52 S CB 0.377 63.759 63.200 0.303 0.000 0.995 52 S HN 0.565 8.957 8.310 0.137 0.000 0.428 53 Q N -1.434 118.402 119.800 0.060 0.000 3.068 53 Q HA 0.185 4.486 4.340 -0.066 0.000 0.219 53 Q C -0.119 175.844 176.000 -0.062 0.000 1.163 53 Q CA -0.390 55.360 55.803 -0.089 0.000 0.316 53 Q CB 0.712 29.222 28.738 -0.380 0.000 5.753 53 Q HN 0.209 8.556 8.270 0.130 0.000 0.323 54 L N -0.170 120.994 121.223 -0.100 0.000 2.492 54 L HA -0.130 4.184 4.340 -0.043 0.000 0.280 54 L C 0.083 176.954 176.870 0.002 0.000 1.240 54 L CA 1.063 55.875 54.840 -0.047 0.000 0.831 54 L CB 0.477 42.500 42.059 -0.059 0.000 1.100 54 L HN -0.284 7.837 8.230 -0.182 0.000 0.505 55 c N 0.481 119.088 118.600 0.012 0.000 3.266 55 c HA 0.122 4.759 4.570 0.051 -0.036 0.369 55 c C -2.522 171.593 174.090 0.042 0.000 1.580 55 c CA -0.762 55.594 56.329 0.044 0.000 1.165 55 c CB 3.804 46.353 42.510 0.064 0.000 1.835 55 c HN 0.030 8.258 8.230 -0.002 0.000 0.433 56 V N 2.408 122.362 119.914 0.068 0.000 2.707 56 V HA 0.375 4.523 4.120 0.045 0.000 0.271 56 V C -2.703 173.451 176.094 0.101 0.000 1.013 56 V CA -0.339 61.997 62.300 0.061 0.000 0.908 56 V CB 2.210 34.057 31.823 0.040 0.000 1.051 56 V HN 0.628 8.878 8.190 0.100 0.000 0.476 57 N N 6.714 125.472 118.700 0.096 0.000 2.463 57 N HA 0.001 4.874 4.740 0.222 0.000 0.270 57 N C -1.310 174.266 175.510 0.110 0.000 1.205 57 N CA 0.405 53.531 53.050 0.127 0.000 0.974 57 N CB 1.021 39.542 38.487 0.057 0.000 1.197 57 N HN 0.010 8.428 8.380 0.064 0.000 0.504 58 L N -3.212 118.098 121.223 0.145 0.000 2.733 58 L HA 0.331 4.748 4.340 0.128 0.000 0.296 58 L C -1.594 175.423 176.870 0.245 0.000 0.801 58 L CA -0.667 54.264 54.840 0.152 0.000 1.111 58 L CB 1.335 43.466 42.059 0.119 0.000 1.668 58 L HN 0.097 8.437 8.230 0.183 0.000 0.339 59 E N 1.931 122.301 120.200 0.282 0.000 1.858 59 E HA -0.157 4.741 4.350 0.913 0.000 0.278 59 E C 0.351 177.222 176.600 0.451 0.000 1.172 59 E CA 0.118 56.803 56.400 0.475 0.000 1.127 59 E CB -1.026 28.747 29.700 0.121 0.000 1.084 59 E HN 0.171 8.646 8.360 0.192 0.000 0.455 60 G N 3.564 112.692 108.800 0.546 0.000 2.216 60 G HA2 -0.301 3.946 3.960 0.479 0.000 0.269 60 G HA3 -0.301 3.924 3.960 0.442 0.000 0.269 60 G C 0.267 175.374 174.900 0.345 0.000 0.981 60 G CA 0.556 45.934 45.100 0.463 0.000 0.658 60 G HN -0.118 8.438 8.290 0.500 0.033 0.539 61 G N -2.242 106.690 108.800 0.220 0.000 2.985 61 G HA2 -0.124 3.811 3.960 -0.040 0.000 0.209 61 G HA3 -0.124 3.862 3.960 0.044 0.000 0.209 61 G C -1.134 173.735 174.900 -0.053 0.000 1.165 61 G CA -0.938 44.183 45.100 0.035 0.000 0.776 61 G HN 0.160 8.446 8.290 0.253 0.156 0.541 62 Y N -2.884 117.445 120.300 0.048 0.000 2.987 62 Y HA -0.253 4.539 4.550 0.027 -0.226 0.339 62 Y C -0.520 175.393 175.900 0.023 0.000 1.272 62 Y CA -0.449 57.669 58.100 0.029 0.000 1.562 62 Y CB -0.317 38.155 38.460 0.019 0.000 1.253 62 Y HN -0.668 7.772 8.280 0.432 0.100 0.604 63 K N 2.993 123.394 120.400 0.001 0.000 2.482 63 K HA 0.337 4.563 4.320 -0.157 0.000 0.257 63 K C -1.772 174.863 176.600 0.058 0.000 0.969 63 K CA -2.325 53.931 56.287 -0.052 0.000 0.842 63 K CB 4.894 37.361 32.500 -0.055 0.000 1.359 63 K HN 0.095 8.401 8.250 0.094 0.000 0.441 64 c N -0.402 118.226 118.600 0.047 0.000 2.480 64 c HA 0.022 4.643 4.570 0.085 0.000 0.358 64 c C -0.296 173.819 174.090 0.042 0.000 1.309 64 c CA -0.000 56.368 56.329 0.065 0.000 2.465 64 c CB -0.159 42.392 42.510 0.068 0.000 2.379 64 c HN 0.473 8.711 8.230 0.013 0.000 0.642 65 Q N -0.959 118.866 119.800 0.043 0.000 2.943 65 Q HA 0.251 4.610 4.340 0.031 0.000 0.341 65 Q C -2.575 173.448 176.000 0.038 0.000 0.858 65 Q CA -1.172 54.650 55.803 0.030 0.000 0.804 65 Q CB 3.605 32.351 28.738 0.013 0.000 1.399 65 Q HN 0.215 8.454 8.270 0.050 0.061 0.511 66 c N -2.264 116.349 118.600 0.022 0.000 2.898 66 c HA 0.096 4.688 4.570 0.036 0.000 0.304 66 c C -0.773 173.261 174.090 -0.093 0.000 1.237 66 c CA -1.097 55.246 56.329 0.024 0.000 1.529 66 c CB 3.234 45.817 42.510 0.122 0.000 2.021 66 c HN 0.168 8.405 8.230 0.011 0.000 0.474 67 E N 1.982 121.993 120.200 -0.316 0.000 1.892 67 E HA -0.043 4.161 4.350 -0.244 0.000 0.271 67 E C 0.076 176.556 176.600 -0.200 0.000 1.146 67 E CA -0.453 55.709 56.400 -0.397 0.000 1.096 67 E CB -1.384 27.830 29.700 -0.810 0.000 1.155 67 E HN 0.399 8.478 8.360 -0.468 0.000 0.458 68 E N 2.854 123.015 120.200 -0.064 0.000 4.109 68 E HA -0.467 3.891 4.350 0.014 0.000 0.206 68 E C 0.538 177.190 176.600 0.087 0.000 1.281 68 E CA 2.522 58.928 56.400 0.011 0.000 2.179 68 E CB -1.786 27.912 29.700 -0.003 0.000 1.884 68 E HN 0.072 8.354 8.360 -0.066 0.038 0.280 69 G N -3.380 105.502 108.800 0.136 0.000 2.470 69 G HA2 -0.141 3.896 3.960 0.129 0.000 0.220 69 G HA3 -0.141 3.957 3.960 0.230 0.000 0.220 69 G C 0.086 175.174 174.900 0.313 0.000 1.121 69 G CA 0.324 45.548 45.100 0.207 0.000 0.766 69 G HN -0.106 8.219 8.290 0.094 0.021 0.553 70 F N -0.711 119.244 119.950 0.008 0.000 2.444 70 F HA 0.129 4.819 4.527 0.009 -0.158 0.331 70 F C -0.493 175.313 175.800 0.010 0.000 1.167 70 F CA -0.273 57.732 58.000 0.009 0.000 1.262 70 F CB 0.635 39.642 39.000 0.010 0.000 1.196 70 F HN -0.804 7.640 8.300 0.492 0.150 0.583 71 Q N -1.795 118.095 119.800 0.149 0.000 2.587 71 Q HA 0.321 4.717 4.340 0.093 0.000 0.293 71 Q C -1.543 174.498 176.000 0.068 0.000 1.083 71 Q CA -1.969 53.885 55.803 0.085 0.000 0.792 71 Q CB 4.243 33.005 28.738 0.041 0.000 1.484 71 Q HN 0.624 8.944 8.270 0.082 0.000 0.446 72 L N 1.319 122.571 121.223 0.048 0.000 2.433 72 L HA 0.061 4.430 4.340 0.048 0.000 0.284 72 L C -1.052 175.835 176.870 0.027 0.000 1.120 72 L CA -0.335 54.528 54.840 0.038 0.000 0.879 72 L CB -0.120 41.955 42.059 0.025 0.000 1.232 72 L HN 0.188 8.444 8.230 0.043 0.000 0.454 73 D N 8.533 128.951 120.400 0.030 0.000 2.390 73 D HA 0.218 4.874 4.640 0.026 0.000 0.249 73 D C -1.795 174.531 176.300 0.043 0.000 1.144 73 D CA -1.822 52.197 54.000 0.031 0.000 0.880 73 D CB 1.536 42.349 40.800 0.023 0.000 1.182 73 D HN 0.027 8.420 8.370 0.037 0.000 0.451 74 P HA 0.042 4.441 4.420 -0.036 0.000 0.276 74 P C -0.286 177.101 177.300 0.144 0.000 1.261 74 P CA -0.200 62.926 63.100 0.042 0.000 0.800 74 P CB 0.896 32.633 31.700 0.061 0.000 1.066 75 H N -6.126 112.945 119.070 0.002 0.000 3.612 75 H HA -0.269 4.288 4.556 0.003 0.000 0.212 75 H C -0.155 175.177 175.328 0.005 0.000 1.041 75 H CA 2.154 58.203 56.048 0.002 0.000 1.205 75 H CB -1.474 28.288 29.762 0.000 0.000 1.159 75 H HN 0.671 8.746 8.280 -0.342 0.000 0.323 76 T N -6.472 108.132 114.554 0.083 0.000 3.236 76 T HA 0.045 4.429 4.350 0.056 0.000 0.265 76 T C 0.195 174.917 174.700 0.036 0.000 0.912 76 T CA -0.001 62.134 62.100 0.058 0.000 0.946 76 T CB 2.125 71.028 68.868 0.059 0.000 1.241 76 T HN -0.571 7.580 8.240 0.060 0.124 0.513 77 K N -2.833 117.583 120.400 0.026 0.000 3.274 77 K HA -0.444 3.939 4.320 0.010 -0.058 0.300 77 K C -1.596 175.024 176.600 0.033 0.000 1.230 77 K CA 1.176 57.473 56.287 0.017 0.000 0.884 77 K CB -2.627 29.875 32.500 0.003 0.000 1.242 77 K HN -0.018 8.250 8.250 0.030 0.000 0.467 78 A N -2.222 120.625 122.820 0.044 0.000 2.295 78 A HA 0.241 4.599 4.320 0.063 0.000 0.318 78 A C -0.676 176.952 177.584 0.072 0.000 1.134 78 A CA -1.039 51.034 52.037 0.060 0.000 0.827 78 A CB 2.698 21.734 19.000 0.060 0.000 1.136 78 A HN -0.710 7.402 8.150 0.043 0.064 0.493 79 c N 0.963 119.628 118.600 0.108 0.000 2.401 79 c HA 0.899 5.806 4.570 0.127 -0.261 0.365 79 c C -0.441 173.786 174.090 0.228 0.000 1.250 79 c CA -1.349 55.081 56.329 0.169 0.000 2.131 79 c CB 0.242 42.881 42.510 0.215 0.000 2.445 79 c HN 0.468 8.763 8.230 0.108 0.000 0.550 80 K N 0.013 120.474 120.400 0.102 0.000 2.597 80 K HA 0.298 4.361 4.320 -0.429 0.000 0.282 80 K C -1.988 174.003 176.600 -1.014 0.000 0.975 80 K CA -1.479 54.555 56.287 -0.422 0.000 0.867 80 K CB 3.396 35.734 32.500 -0.271 0.000 1.465 80 K HN 0.009 8.312 8.250 0.088 0.000 0.417 81 A N 1.472 123.080 122.820 -2.019 0.000 2.573 81 A HA -0.207 3.623 4.320 -0.817 0.000 0.250 81 A C 0.101 177.459 177.584 -0.377 0.000 1.049 81 A CA 0.731 52.130 52.037 -1.063 0.000 0.767 81 A CB -0.566 18.029 19.000 -0.676 0.000 0.965 81 A HN 0.462 7.168 8.150 -2.407 0.000 0.514 82 V N 0.000 119.824 119.914 -0.151 0.000 2.409 82 V HA 0.000 4.082 4.120 -0.064 0.000 0.244 82 V CA 0.000 62.261 62.300 -0.065 0.000 1.235 82 V CB 0.000 31.823 31.823 0.000 0.000 1.184 82 V HN 0.000 8.042 8.190 -0.057 0.114 0.556