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 2fho_1_B DATA FIRST_RESID 7 DATA SEQUENCE GRANIRLPPE VNRILYIRNL PYKITAEEMY DIFGKYGPIR QIRVGNTPET DATA SEQUENCE RGTAYVVYED IFDAKNACDH LSGFNVCNRY LVVLYYN 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 7 G C 0.000 174.902 174.900 0.003 0.000 0.946 7 G CA 0.000 45.102 45.100 0.003 0.000 0.502 8 R N 1.136 121.638 120.500 0.003 0.000 2.797 8 R HA 0.540 4.882 4.340 0.003 0.000 0.274 8 R C -0.098 176.204 176.300 0.004 0.000 1.652 8 R CA -0.377 55.725 56.100 0.004 0.000 1.175 8 R CB 1.807 32.110 30.300 0.005 0.000 1.283 8 R HN 0.718 8.990 8.270 0.003 0.000 0.513 9 A N 3.250 126.072 122.820 0.003 0.000 2.275 9 A HA 0.191 4.513 4.320 0.003 0.000 0.282 9 A C -0.695 176.891 177.584 0.003 0.000 1.275 9 A CA -0.462 51.577 52.037 0.003 0.000 0.842 9 A CB 0.754 19.755 19.000 0.002 0.000 1.280 9 A HN 0.157 8.309 8.150 0.002 0.000 0.508 10 N N 0.063 118.765 118.700 0.003 0.000 2.531 10 N HA 0.339 5.081 4.740 0.004 0.000 0.268 10 N C -1.518 173.993 175.510 0.002 0.000 1.023 10 N CA -0.020 53.032 53.050 0.004 0.000 0.896 10 N CB 0.743 39.233 38.487 0.006 0.000 1.233 10 N HN -0.000 8.381 8.380 0.003 0.000 0.512 11 I N -1.305 119.265 120.570 0.000 0.000 2.647 11 I HA 0.369 4.538 4.170 -0.001 0.000 0.295 11 I C -0.866 175.250 176.117 -0.001 0.000 1.078 11 I CA -1.233 60.067 61.300 -0.001 0.000 1.048 11 I CB 2.565 40.565 38.000 -0.000 0.000 1.239 11 I HN 0.020 8.230 8.210 -0.000 0.000 0.421 12 R N 3.673 124.172 120.500 -0.001 0.000 2.822 12 R HA -0.078 4.261 4.340 -0.001 0.000 0.277 12 R C -0.331 175.971 176.300 0.004 0.000 1.102 12 R CA -0.219 55.881 56.100 0.000 0.000 1.207 12 R CB 0.345 30.645 30.300 0.000 0.000 1.139 12 R HN 0.105 8.374 8.270 -0.002 0.000 0.557 13 L N -0.796 120.431 121.223 0.006 0.000 3.755 13 L HA -0.236 4.106 4.340 0.003 0.000 0.587 13 L C -2.208 174.655 176.870 -0.012 0.000 1.235 13 L CA -0.094 54.756 54.840 0.016 0.000 0.876 13 L CB -0.385 41.723 42.059 0.082 0.000 1.431 13 L HN 0.446 8.676 8.230 -0.000 0.000 0.840 14 P HA 0.334 4.733 4.420 -0.035 0.000 0.272 14 P C -0.994 176.261 177.300 -0.076 0.000 1.223 14 P CA -1.365 61.697 63.100 -0.062 0.000 0.784 14 P CB 0.108 31.757 31.700 -0.085 0.000 0.923 15 P HA -0.069 4.331 4.420 -0.035 0.000 0.233 15 P C -0.038 177.230 177.300 -0.055 0.000 1.167 15 P CA 1.443 64.519 63.100 -0.040 0.000 0.770 15 P CB 0.049 31.738 31.700 -0.018 0.000 0.837 16 E N -4.735 115.414 120.200 -0.086 0.000 2.482 16 E HA -0.143 4.186 4.350 -0.035 0.000 0.196 16 E C -1.292 175.201 176.600 -0.177 0.000 1.047 16 E CA 0.190 56.538 56.400 -0.088 0.000 0.869 16 E CB -0.355 29.307 29.700 -0.063 0.000 0.836 16 E HN 0.028 8.272 8.360 -0.095 0.059 0.520 17 V N 0.573 120.328 119.914 -0.264 0.000 2.732 17 V HA 0.058 3.950 4.120 -0.380 0.000 0.310 17 V C -1.719 174.318 176.094 -0.095 0.000 1.053 17 V CA -0.701 61.395 62.300 -0.339 0.000 0.957 17 V CB 2.034 33.525 31.823 -0.553 0.000 1.018 17 V HN -0.703 7.297 8.190 -0.205 0.067 0.452 18 N N 3.912 122.616 118.700 0.006 0.000 2.761 18 N HA 0.275 5.014 4.740 -0.001 0.000 0.283 18 N C -1.030 174.509 175.510 0.049 0.000 1.377 18 N CA -0.980 52.095 53.050 0.042 0.000 0.791 18 N CB 2.899 41.459 38.487 0.122 0.000 1.540 18 N HN 0.040 8.453 8.380 0.055 0.000 0.539 19 R N -2.085 118.427 120.500 0.020 0.000 2.307 19 R HA -0.092 4.288 4.340 0.067 0.000 0.199 19 R C -0.180 176.181 176.300 0.103 0.000 1.000 19 R CA 0.557 56.687 56.100 0.051 0.000 1.023 19 R CB 0.242 30.547 30.300 0.009 0.000 0.908 19 R HN 0.356 8.620 8.270 -0.009 0.000 0.473 20 I N -0.146 120.470 120.570 0.076 0.000 2.312 20 I HA 0.272 4.695 4.170 0.063 -0.216 0.291 20 I C -1.408 174.857 176.117 0.247 0.000 1.031 20 I CA -0.401 60.950 61.300 0.085 0.000 1.293 20 I CB 0.021 37.950 38.000 -0.118 0.000 1.403 20 I HN -0.509 7.668 8.210 0.059 0.068 0.484 21 L N 5.919 127.305 121.223 0.271 0.000 2.313 21 L HA 0.502 5.172 4.340 0.342 -0.125 0.283 21 L C -1.309 175.745 176.870 0.307 0.000 1.013 21 L CA -1.788 53.236 54.840 0.305 0.000 0.816 21 L CB 2.029 44.261 42.059 0.288 0.000 1.236 21 L HN 0.600 8.959 8.230 0.215 0.000 0.419 22 Y N 6.204 126.570 120.300 0.110 0.000 2.308 22 Y HA 0.270 4.771 4.550 -0.277 -0.117 0.329 22 Y C -2.011 173.813 175.900 -0.126 0.000 1.111 22 Y CA -1.675 56.349 58.100 -0.126 0.000 1.179 22 Y CB 2.092 40.454 38.460 -0.164 0.000 1.201 22 Y HN 0.707 9.091 8.280 0.352 0.107 0.483 23 I N 5.475 125.722 120.570 -0.538 0.000 2.509 23 I HA 0.851 5.042 4.170 -0.328 -0.219 0.293 23 I C -0.982 174.676 176.117 -0.766 0.000 1.020 23 I CA -2.790 58.242 61.300 -0.447 0.000 1.088 23 I CB 2.382 40.325 38.000 -0.094 0.000 1.267 23 I HN 1.050 8.826 8.210 -0.548 0.106 0.430 24 R N 3.593 123.755 120.500 -0.564 0.000 2.892 24 R HA 0.437 4.463 4.340 -0.522 0.000 0.265 24 R C -0.323 175.785 176.300 -0.319 0.000 1.025 24 R CA -1.402 54.409 56.100 -0.482 0.000 0.982 24 R CB 3.075 33.119 30.300 -0.427 0.000 1.185 24 R HN 0.291 8.326 8.270 -0.392 0.000 0.484 25 N N -2.071 116.446 118.700 -0.304 0.000 2.818 25 N HA -0.419 4.126 4.740 -0.326 0.000 0.250 25 N C -0.694 174.633 175.510 -0.303 0.000 1.108 25 N CA 1.071 53.925 53.050 -0.327 0.000 0.745 25 N CB -0.775 37.459 38.487 -0.422 0.000 1.104 25 N HN 0.399 8.607 8.380 -0.288 0.000 0.557 26 L N -1.585 119.477 121.223 -0.268 0.000 2.467 26 L HA 0.139 4.392 4.340 -0.145 0.000 0.270 26 L C -1.414 175.282 176.870 -0.289 0.000 1.205 26 L CA -1.118 53.599 54.840 -0.203 0.000 0.828 26 L CB -0.403 41.571 42.059 -0.142 0.000 1.101 26 L HN -0.446 7.596 8.230 -0.274 0.024 0.479 27 P HA -0.011 4.231 4.420 -0.296 0.000 0.269 27 P C -0.865 176.316 177.300 -0.199 0.000 1.215 27 P CA -0.188 62.785 63.100 -0.211 0.000 0.780 27 P CB 0.697 32.349 31.700 -0.081 0.000 0.898 28 Y N -1.120 119.170 120.300 -0.017 0.000 2.373 28 Y HA -0.190 4.354 4.550 -0.010 0.000 0.293 28 Y C 0.481 176.380 175.900 -0.002 0.000 1.129 28 Y CA 1.540 59.634 58.100 -0.010 0.000 1.226 28 Y CB 0.285 38.739 38.460 -0.010 0.000 1.000 28 Y HN 0.194 8.416 8.280 -0.096 0.000 0.549 29 K N -0.094 120.383 120.400 0.128 0.000 2.449 29 K HA 0.284 4.653 4.320 0.083 0.000 0.257 29 K C -1.351 175.279 176.600 0.051 0.000 0.989 29 K CA -0.281 56.055 56.287 0.083 0.000 0.916 29 K CB 0.000 32.544 32.500 0.072 0.000 1.136 29 K HN -0.307 7.979 8.250 0.105 0.027 0.439 30 I N 2.942 123.540 120.570 0.047 0.000 2.908 30 I HA 0.368 4.564 4.170 0.043 0.000 0.300 30 I C -1.960 174.185 176.117 0.047 0.000 1.385 30 I CA -0.657 60.668 61.300 0.042 0.000 1.004 30 I CB 2.633 40.654 38.000 0.036 0.000 1.309 30 I HN -0.017 8.225 8.210 0.052 0.000 0.449 31 T N 5.346 119.933 114.554 0.054 0.000 2.938 31 T HA 0.290 4.674 4.350 0.056 0.000 0.285 31 T C -0.425 174.324 174.700 0.082 0.000 1.028 31 T CA -1.601 60.537 62.100 0.063 0.000 1.005 31 T CB 2.042 70.948 68.868 0.062 0.000 1.157 31 T HN -0.145 8.130 8.240 0.058 0.000 0.550 32 A N 0.589 123.474 122.820 0.109 0.000 1.969 32 A HA -0.173 4.225 4.320 0.129 0.000 0.218 32 A C 2.103 179.845 177.584 0.262 0.000 1.169 32 A CA 2.659 54.811 52.037 0.191 0.000 0.635 32 A CB -0.628 18.519 19.000 0.246 0.000 0.810 32 A HN 0.492 8.700 8.150 0.096 0.000 0.445 33 E N -1.383 118.921 120.200 0.174 0.000 2.070 33 E HA -0.405 4.041 4.350 0.159 0.000 0.197 33 E C 2.925 179.617 176.600 0.153 0.000 1.004 33 E CA 3.698 60.187 56.400 0.149 0.000 0.805 33 E CB -0.525 29.228 29.700 0.089 0.000 0.744 33 E HN 0.520 8.941 8.360 0.128 0.016 0.451 34 E N -1.535 118.739 120.200 0.123 0.000 2.046 34 E HA -0.227 4.184 4.350 0.102 0.000 0.190 34 E C 2.386 179.072 176.600 0.143 0.000 0.982 34 E CA 2.363 58.830 56.400 0.113 0.000 0.800 34 E CB -0.218 29.535 29.700 0.088 0.000 0.756 34 E HN -0.860 7.565 8.360 0.107 0.000 0.449 35 M N -0.755 118.925 119.600 0.133 0.000 2.108 35 M HA -0.348 4.311 4.480 0.299 0.000 0.261 35 M C 2.678 179.038 176.300 0.100 0.000 1.066 35 M CA 2.585 57.965 55.300 0.133 0.000 1.107 35 M CB -0.831 31.735 32.600 -0.057 0.000 1.356 35 M HN -0.488 7.868 8.290 0.109 0.000 0.406 36 Y N -2.376 118.005 120.300 0.134 0.000 2.352 36 Y HA -0.371 4.256 4.550 0.129 0.000 0.292 36 Y C 1.719 177.689 175.900 0.115 0.000 1.136 36 Y CA 4.141 62.308 58.100 0.112 0.000 1.227 36 Y CB -0.841 37.654 38.460 0.059 0.000 0.991 36 Y HN 0.329 8.747 8.280 0.229 0.000 0.545 37 D N -1.027 119.500 120.400 0.211 0.000 2.162 37 D HA -0.210 4.502 4.640 0.119 0.000 0.203 37 D C 1.646 177.990 176.300 0.075 0.000 0.967 37 D CA 2.764 56.840 54.000 0.126 0.000 0.840 37 D CB 0.215 41.074 40.800 0.097 0.000 0.972 37 D HN -0.798 7.581 8.370 0.208 0.117 0.482 38 I N -1.202 119.420 120.570 0.087 0.000 2.162 38 I HA -0.348 3.777 4.170 -0.074 0.000 0.238 38 I C 2.670 178.713 176.117 -0.124 0.000 1.076 38 I CA 3.553 64.830 61.300 -0.037 0.000 1.353 38 I CB 0.472 38.459 38.000 -0.023 0.000 1.063 38 I HN -0.144 8.153 8.210 0.146 0.000 0.408 39 F N -1.400 118.590 119.950 0.066 0.000 2.407 39 F HA 0.026 4.740 4.527 0.311 0.000 0.299 39 F C 2.198 178.124 175.800 0.210 0.000 1.097 39 F CA 2.725 60.819 58.000 0.156 0.000 1.422 39 F CB -0.391 38.606 39.000 -0.005 0.000 1.067 39 F HN 0.283 8.850 8.300 0.445 0.000 0.539 40 G N -2.895 106.057 108.800 0.253 0.000 2.744 40 G HA2 -0.226 4.078 3.960 0.273 0.000 0.211 40 G HA3 -0.226 3.968 3.960 0.205 -0.111 0.211 40 G C -0.296 174.664 174.900 0.099 0.000 1.143 40 G CA 0.564 45.793 45.100 0.214 0.000 0.788 40 G HN -0.286 8.024 8.290 0.225 0.114 0.534 41 K N -0.918 119.454 120.400 -0.047 0.000 2.209 41 K HA -0.250 3.973 4.320 -0.161 0.000 0.204 41 K C 1.164 177.549 176.600 -0.358 0.000 1.048 41 K CA 1.551 57.675 56.287 -0.272 0.000 0.940 41 K CB -0.296 31.901 32.500 -0.506 0.000 0.729 41 K HN -0.650 7.411 8.250 -0.034 0.169 0.451 42 Y N -3.612 116.706 120.300 0.030 0.000 2.503 42 Y HA -0.071 4.456 4.550 -0.039 0.000 0.278 42 Y C 0.158 176.080 175.900 0.035 0.000 1.111 42 Y CA 0.200 58.295 58.100 -0.009 0.000 1.270 42 Y CB 0.934 39.342 38.460 -0.087 0.000 1.063 42 Y HN -0.543 7.754 8.280 0.086 0.035 0.548 43 G N -2.951 105.990 108.800 0.236 0.000 2.368 43 G HA2 -0.076 3.967 3.960 0.138 0.000 0.269 43 G HA3 -0.076 3.999 3.960 0.193 0.000 0.269 43 G C -3.356 171.694 174.900 0.250 0.000 1.291 43 G CA -0.640 44.581 45.100 0.202 0.000 0.903 43 G HN -0.899 7.445 8.290 0.264 0.104 0.483 44 P HA 0.165 4.688 4.420 0.172 0.000 0.274 44 P C -1.073 176.362 177.300 0.224 0.000 1.231 44 P CA -0.045 63.170 63.100 0.191 0.000 0.790 44 P CB 0.745 32.527 31.700 0.137 0.000 0.951 45 I N -0.715 119.933 120.570 0.130 0.000 2.441 45 I HA 0.039 4.076 4.170 -0.221 0.000 0.295 45 I C -0.218 175.884 176.117 -0.025 0.000 0.994 45 I CA -1.594 59.674 61.300 -0.054 0.000 1.144 45 I CB 1.947 39.880 38.000 -0.111 0.000 1.314 45 I HN -0.260 8.043 8.210 0.155 0.000 0.445 46 R N 6.302 126.741 120.500 -0.101 0.000 2.060 46 R HA -0.097 4.240 4.340 -0.004 0.000 0.225 46 R C -0.007 176.263 176.300 -0.050 0.000 1.155 46 R CA 0.642 56.713 56.100 -0.049 0.000 0.930 46 R CB 1.269 31.537 30.300 -0.054 0.000 0.829 46 R HN 0.209 8.345 8.270 -0.225 0.000 0.433 47 Q N -5.229 114.506 119.800 -0.109 0.000 2.527 47 Q HA 0.209 4.534 4.340 -0.026 0.000 0.280 47 Q C -2.437 173.467 176.000 -0.160 0.000 0.977 47 Q CA -0.278 55.474 55.803 -0.086 0.000 0.837 47 Q CB 3.797 32.498 28.738 -0.063 0.000 1.454 47 Q HN -0.539 7.627 8.270 -0.173 0.000 0.387 48 I N 0.440 120.920 120.570 -0.149 0.000 2.865 48 I HA 0.478 4.524 4.170 -0.205 0.000 0.302 48 I C -0.601 175.452 176.117 -0.107 0.000 1.140 48 I CA -0.947 60.232 61.300 -0.201 0.000 1.021 48 I CB 3.655 41.434 38.000 -0.369 0.000 1.233 48 I HN 0.529 8.692 8.210 -0.079 0.000 0.427 49 R N 3.630 124.083 120.500 -0.079 0.000 2.836 49 R HA 0.524 4.850 4.340 -0.024 0.000 0.269 49 R C -1.993 174.304 176.300 -0.004 0.000 1.010 49 R CA -1.233 54.853 56.100 -0.023 0.000 0.930 49 R CB 3.197 33.494 30.300 -0.004 0.000 1.218 49 R HN 0.317 8.533 8.270 -0.091 0.000 0.473 50 V N -4.343 115.583 119.914 0.021 0.000 2.971 50 V HA 0.318 4.463 4.120 0.042 0.000 0.309 50 V C -0.242 175.890 176.094 0.064 0.000 1.130 50 V CA -1.656 60.664 62.300 0.033 0.000 0.964 50 V CB 2.420 34.244 31.823 0.003 0.000 1.029 50 V HN 0.088 8.292 8.190 0.023 0.000 0.427 51 G N 1.146 109.996 108.800 0.084 0.000 2.380 51 G HA2 -0.064 3.958 3.960 0.103 0.000 0.242 51 G HA3 -0.064 4.020 3.960 0.103 -0.062 0.242 51 G C -1.374 173.567 174.900 0.070 0.000 1.298 51 G CA 0.394 45.550 45.100 0.093 0.000 0.878 51 G HN 0.126 8.463 8.290 0.079 0.000 0.542 52 N N 2.692 121.428 118.700 0.061 0.000 2.145 52 N HA 0.182 4.951 4.740 0.049 0.000 0.219 52 N C 0.183 175.719 175.510 0.043 0.000 1.266 52 N CA -0.112 52.966 53.050 0.047 0.000 0.902 52 N CB 2.724 41.233 38.487 0.036 0.000 1.078 52 N HN -0.055 8.363 8.380 0.063 0.000 0.513 53 T N 1.333 115.916 114.554 0.048 0.000 2.918 53 T HA 0.560 4.928 4.350 0.031 0.000 0.283 53 T C -1.369 173.358 174.700 0.046 0.000 1.001 53 T CA -2.684 59.440 62.100 0.041 0.000 1.041 53 T CB 0.718 69.609 68.868 0.039 0.000 1.028 53 T HN -0.078 8.197 8.240 0.057 0.000 0.511 54 P HA -0.178 4.259 4.420 0.029 0.000 0.220 54 P C -0.014 177.316 177.300 0.050 0.000 1.148 54 P CA 2.293 65.411 63.100 0.031 0.000 0.803 54 P CB 0.148 31.855 31.700 0.013 0.000 0.782 55 E N -4.144 116.088 120.200 0.053 0.000 2.479 55 E HA -0.066 4.324 4.350 0.066 0.000 0.193 55 E C 0.771 177.423 176.600 0.086 0.000 1.049 55 E CA 0.532 56.971 56.400 0.064 0.000 0.870 55 E CB 0.192 29.922 29.700 0.051 0.000 0.944 55 E HN 0.043 8.412 8.360 0.045 0.018 0.492 56 T N -3.842 110.768 114.554 0.093 0.000 2.987 56 T HA 0.158 4.586 4.350 0.131 0.000 0.248 56 T C 0.457 175.226 174.700 0.115 0.000 0.997 56 T CA 0.480 62.648 62.100 0.114 0.000 1.013 56 T CB 2.243 71.178 68.868 0.112 0.000 1.077 56 T HN -0.240 7.871 8.240 0.082 0.179 0.483 57 R N 3.444 124.014 120.500 0.117 0.000 2.583 57 R HA -0.364 4.041 4.340 0.109 0.000 0.274 57 R C 0.562 176.959 176.300 0.162 0.000 0.998 57 R CA 2.127 58.312 56.100 0.141 0.000 1.081 57 R CB -0.026 30.372 30.300 0.164 0.000 0.940 57 R HN -0.402 7.930 8.270 0.105 0.000 0.413 58 G N 1.883 110.715 108.800 0.055 0.000 2.195 58 G HA2 -0.241 3.648 3.960 -0.323 0.000 0.224 58 G HA3 -0.241 3.630 3.960 -0.149 0.000 0.224 58 G C -1.610 173.198 174.900 -0.154 0.000 0.990 58 G CA -0.364 44.647 45.100 -0.148 0.000 0.639 58 G HN 0.473 8.788 8.290 0.041 0.000 0.514 59 T N -3.231 111.277 114.554 -0.077 0.000 2.883 59 T HA 0.643 4.924 4.350 -0.258 -0.086 0.301 59 T C -2.707 171.956 174.700 -0.061 0.000 1.158 59 T CA -2.312 59.703 62.100 -0.141 0.000 1.007 59 T CB 2.996 71.808 68.868 -0.093 0.000 1.186 59 T HN -0.630 7.554 8.240 -0.003 0.054 0.499 60 A N 0.008 122.739 122.820 -0.149 0.000 2.601 60 A HA 0.515 4.906 4.320 0.117 0.000 0.291 60 A C -2.903 174.621 177.584 -0.100 0.000 1.075 60 A CA 0.081 52.093 52.037 -0.043 0.000 0.671 60 A CB 3.463 22.418 19.000 -0.074 0.000 1.277 60 A HN 0.349 8.282 8.150 -0.362 0.000 0.417 61 Y N -2.205 118.159 120.300 0.107 0.000 2.364 61 Y HA 0.755 5.610 4.550 0.191 -0.191 0.340 61 Y C -0.709 175.136 175.900 -0.093 0.000 0.975 61 Y CA -1.503 56.654 58.100 0.096 0.000 1.089 61 Y CB 2.279 40.794 38.460 0.093 0.000 1.192 61 Y HN 0.315 8.821 8.280 0.377 0.000 0.454 62 V N 0.624 120.540 119.914 0.003 0.000 2.769 62 V HA 0.279 4.231 4.120 -0.279 0.000 0.312 62 V C -1.205 174.822 176.094 -0.112 0.000 1.058 62 V CA -1.750 60.429 62.300 -0.202 0.000 0.952 62 V CB 3.062 34.653 31.823 -0.388 0.000 1.019 62 V HN 0.858 9.105 8.190 0.095 0.000 0.445 63 V N 3.231 123.016 119.914 -0.215 0.000 2.487 63 V HA 0.384 4.671 4.120 -0.044 -0.192 0.298 63 V C -1.072 174.878 176.094 -0.240 0.000 1.028 63 V CA -1.561 60.654 62.300 -0.142 0.000 0.860 63 V CB 2.056 33.805 31.823 -0.123 0.000 0.991 63 V HN 0.083 8.092 8.190 -0.301 0.000 0.427 64 Y N 5.801 126.095 120.300 -0.009 0.000 2.432 64 Y HA 0.069 4.634 4.550 0.024 0.000 0.322 64 Y C 0.538 176.423 175.900 -0.025 0.000 1.246 64 Y CA 0.295 58.396 58.100 0.001 0.000 1.268 64 Y CB 2.396 40.861 38.460 0.009 0.000 1.276 64 Y HN 0.122 8.489 8.280 0.145 0.000 0.499 65 E N -0.411 119.896 120.200 0.178 0.000 2.152 65 E HA -0.271 4.099 4.350 0.034 0.000 0.192 65 E C -0.073 176.536 176.600 0.017 0.000 0.983 65 E CA 2.011 58.456 56.400 0.075 0.000 0.818 65 E CB 0.663 30.415 29.700 0.087 0.000 0.758 65 E HN 0.478 9.023 8.360 0.308 0.000 0.467 66 D N -3.268 117.133 120.400 0.002 0.000 2.497 66 D HA 0.205 4.701 4.640 -0.240 0.000 0.243 66 D C -0.272 175.884 176.300 -0.239 0.000 1.039 66 D CA -1.246 52.644 54.000 -0.184 0.000 1.052 66 D CB 2.938 43.635 40.800 -0.172 0.000 1.344 66 D HN -0.837 7.729 8.370 0.092 -0.140 0.553 67 I N -0.559 119.695 120.570 -0.528 0.000 3.265 67 I HA 0.004 4.060 4.170 -0.190 0.000 0.282 67 I C 0.594 176.543 176.117 -0.280 0.000 1.207 67 I CA 1.993 63.068 61.300 -0.376 0.000 1.449 67 I CB 0.234 38.014 38.000 -0.367 0.000 1.121 67 I HN 0.011 7.646 8.210 -0.958 0.000 0.442 68 F N 0.621 120.546 119.950 -0.041 0.000 2.031 68 F HA -0.309 4.179 4.527 -0.065 0.000 0.295 68 F C 1.436 177.170 175.800 -0.110 0.000 1.133 68 F CA 2.263 60.224 58.000 -0.064 0.000 1.188 68 F CB -2.469 36.504 39.000 -0.045 0.000 0.974 68 F HN -0.216 7.357 8.300 -1.211 0.000 0.473 69 D N -2.175 118.244 120.400 0.031 0.000 2.144 69 D HA -0.310 4.271 4.640 -0.098 0.000 0.199 69 D C 1.857 177.952 176.300 -0.341 0.000 0.984 69 D CA 3.593 57.520 54.000 -0.121 0.000 0.834 69 D CB -1.224 39.529 40.800 -0.078 0.000 0.955 69 D HN 0.315 8.729 8.370 0.073 0.000 0.465 70 A N 0.323 122.950 122.820 -0.320 0.000 1.845 70 A HA -0.360 3.483 4.320 -0.795 0.000 0.215 70 A C 2.183 179.626 177.584 -0.235 0.000 1.195 70 A CA 3.082 54.902 52.037 -0.361 0.000 0.616 70 A CB -0.441 18.522 19.000 -0.061 0.000 0.832 70 A HN -0.370 7.651 8.150 -0.196 0.011 0.443 71 K N -2.574 117.750 120.400 -0.126 0.000 2.097 71 K HA -0.339 3.965 4.320 -0.027 0.000 0.206 71 K C 2.646 179.164 176.600 -0.136 0.000 1.049 71 K CA 2.935 59.177 56.287 -0.076 0.000 0.933 71 K CB -0.442 32.036 32.500 -0.036 0.000 0.717 71 K HN -0.225 7.963 8.250 -0.104 0.000 0.442 72 N N -0.544 118.039 118.700 -0.195 0.000 2.043 72 N HA -0.281 4.314 4.740 -0.243 0.000 0.193 72 N C 2.182 177.418 175.510 -0.457 0.000 1.037 72 N CA 2.924 55.802 53.050 -0.287 0.000 0.851 72 N CB -0.505 37.829 38.487 -0.256 0.000 1.027 72 N HN -0.215 7.976 8.380 -0.165 0.089 0.422 73 A N -0.445 122.039 122.820 -0.559 0.000 2.014 73 A HA -0.200 3.527 4.320 -0.989 0.000 0.218 73 A C 1.466 178.723 177.584 -0.544 0.000 1.163 73 A CA 2.714 54.225 52.037 -0.877 0.000 0.652 73 A CB -0.582 17.619 19.000 -1.332 0.000 0.808 73 A HN -0.215 7.626 8.150 -0.514 0.000 0.449 74 C N -2.167 116.955 119.300 -0.297 0.000 2.398 74 C HA -0.446 3.966 4.460 -0.080 0.000 0.276 74 C C 1.288 176.250 174.990 -0.047 0.000 1.222 74 C CA 4.122 63.083 59.018 -0.095 0.000 1.746 74 C CB -1.036 26.734 27.740 0.050 0.000 2.039 74 C HN 0.103 8.074 8.230 -0.301 0.079 0.470 75 D N -1.495 118.890 120.400 -0.026 0.000 2.077 75 D HA -0.187 4.495 4.640 0.070 0.000 0.196 75 D C 2.301 178.670 176.300 0.114 0.000 0.986 75 D CA 4.042 58.082 54.000 0.067 0.000 0.829 75 D CB -0.099 40.767 40.800 0.111 0.000 0.983 75 D HN -0.786 7.539 8.370 -0.075 0.000 0.453 76 H N -1.511 117.490 119.070 -0.115 0.000 2.518 76 H HA -0.154 4.384 4.556 -0.031 0.000 0.292 76 H C 1.936 177.199 175.328 -0.108 0.000 1.068 76 H CA 1.624 57.617 56.048 -0.091 0.000 1.275 76 H CB -0.277 29.438 29.762 -0.079 0.000 1.375 76 H HN -0.662 7.689 8.280 0.118 0.000 0.563 77 L N -2.506 118.682 121.223 -0.058 0.000 2.607 77 L HA 0.187 4.441 4.340 -0.144 0.000 0.228 77 L C -1.023 175.873 176.870 0.043 0.000 1.123 77 L CA -0.650 54.135 54.840 -0.091 0.000 0.890 77 L CB 0.710 42.644 42.059 -0.207 0.000 1.103 77 L HN -0.443 7.674 8.230 -0.096 0.056 0.468 78 S N -0.663 115.067 115.700 0.051 0.000 2.528 78 S HA -0.034 4.476 4.470 0.067 0.000 0.277 78 S C 1.185 175.851 174.600 0.109 0.000 1.297 78 S CA 0.904 59.146 58.200 0.069 0.000 1.052 78 S CB 0.248 63.474 63.200 0.043 0.000 0.917 78 S HN -0.346 7.822 8.310 0.039 0.165 0.492 79 G N 5.258 114.137 108.800 0.132 0.000 2.155 79 G HA2 -0.397 3.651 3.960 0.146 0.000 0.257 79 G HA3 -0.397 3.616 3.960 0.088 0.000 0.257 79 G C -0.784 174.231 174.900 0.192 0.000 0.983 79 G CA 0.488 45.670 45.100 0.137 0.000 0.676 79 G HN 0.204 8.573 8.290 0.131 0.000 0.528 80 F N 1.316 121.292 119.950 0.043 0.000 2.538 80 F HA -0.114 4.428 4.527 0.026 0.000 0.371 80 F C -1.581 174.243 175.800 0.040 0.000 1.087 80 F CA 0.236 58.254 58.000 0.030 0.000 1.250 80 F CB 1.323 40.334 39.000 0.017 0.000 1.110 80 F HN -0.900 7.537 8.300 0.321 0.056 0.570 81 N N 6.083 124.533 118.700 -0.416 0.000 2.408 81 N HA 0.526 5.364 4.740 -0.168 -0.199 0.280 81 N C -1.557 173.603 175.510 -0.584 0.000 1.002 81 N CA -1.172 51.676 53.050 -0.336 0.000 0.907 81 N CB 1.980 40.365 38.487 -0.170 0.000 1.161 81 N HN -0.081 7.974 8.380 -0.543 0.000 0.488 82 V N 2.642 122.329 119.914 -0.379 0.000 2.841 82 V HA 0.609 4.526 4.120 -0.338 0.000 0.310 82 V C -0.408 175.588 176.094 -0.163 0.000 1.090 82 V CA -1.477 60.641 62.300 -0.303 0.000 0.930 82 V CB 3.150 34.828 31.823 -0.241 0.000 1.014 82 V HN 0.762 8.804 8.190 -0.247 0.000 0.425 83 C N 3.550 122.780 119.300 -0.118 0.000 4.184 83 C HA -0.412 4.012 4.460 -0.061 0.000 0.295 83 C C -1.060 173.890 174.990 -0.068 0.000 1.477 83 C CA 1.328 60.301 59.018 -0.075 0.000 2.037 83 C CB -2.190 25.515 27.740 -0.059 0.000 1.282 83 C HN 0.797 8.954 8.230 -0.121 0.000 0.783 84 N N -7.143 111.510 118.700 -0.077 0.000 2.829 84 N HA -0.356 4.450 4.740 -0.055 -0.099 0.250 84 N C -1.068 174.424 175.510 -0.031 0.000 1.090 84 N CA 1.267 54.287 53.050 -0.050 0.000 0.781 84 N CB -0.880 37.589 38.487 -0.030 0.000 1.124 84 N HN -0.003 8.268 8.380 -0.105 0.046 0.559 85 R N -3.225 117.238 120.500 -0.062 0.000 2.686 85 R HA 0.446 4.796 4.340 0.017 0.000 0.283 85 R C -1.831 174.419 176.300 -0.084 0.000 0.978 85 R CA -2.145 53.910 56.100 -0.075 0.000 0.897 85 R CB 2.897 33.098 30.300 -0.165 0.000 1.192 85 R HN 0.043 8.098 8.270 -0.099 0.156 0.457 86 Y N -0.027 120.226 120.300 -0.079 0.000 2.307 86 Y HA 0.872 5.571 4.550 -0.082 -0.197 0.324 86 Y C -1.082 174.787 175.900 -0.051 0.000 1.238 86 Y CA -2.439 55.622 58.100 -0.065 0.000 1.280 86 Y CB 1.080 39.513 38.460 -0.045 0.000 1.248 86 Y HN 0.173 8.464 8.280 0.018 0.000 0.508 87 L N -0.291 120.923 121.223 -0.014 0.000 2.331 87 L HA 0.447 4.656 4.340 -0.219 0.000 0.268 87 L C -1.018 175.864 176.870 0.020 0.000 1.015 87 L CA -1.212 53.585 54.840 -0.071 0.000 0.807 87 L CB 2.431 44.501 42.059 0.018 0.000 1.293 87 L HN 0.009 8.312 8.230 0.121 0.000 0.451 88 V N -0.681 119.200 119.914 -0.054 0.000 2.709 88 V HA 0.336 4.472 4.120 0.026 0.000 0.308 88 V C -1.568 174.468 176.094 -0.097 0.000 1.062 88 V CA -0.991 61.286 62.300 -0.039 0.000 0.901 88 V CB 2.997 34.788 31.823 -0.054 0.000 1.003 88 V HN -0.295 7.821 8.190 -0.125 0.000 0.425 89 V N 5.463 125.330 119.914 -0.078 0.000 2.555 89 V HA 0.868 5.115 4.120 -0.094 -0.184 0.302 89 V C -0.974 175.010 176.094 -0.182 0.000 1.038 89 V CA -1.734 60.508 62.300 -0.097 0.000 0.887 89 V CB 2.519 34.314 31.823 -0.046 0.000 0.991 89 V HN 0.093 8.251 8.190 -0.054 0.000 0.434 90 L N 5.749 126.866 121.223 -0.177 0.000 2.491 90 L HA 0.496 4.463 4.340 -0.621 0.000 0.254 90 L C -2.345 174.440 176.870 -0.142 0.000 1.048 90 L CA -1.613 53.060 54.840 -0.279 0.000 0.855 90 L CB 4.355 46.404 42.059 -0.016 0.000 1.466 90 L HN 0.363 8.552 8.230 -0.067 0.000 0.409 91 Y N -1.680 118.727 120.300 0.177 0.000 2.488 91 Y HA 0.325 5.003 4.550 0.214 0.000 0.325 91 Y C -0.246 175.794 175.900 0.233 0.000 1.204 91 Y CA -1.808 56.407 58.100 0.192 0.000 1.229 91 Y CB 1.133 39.670 38.460 0.129 0.000 1.274 91 Y HN -0.111 8.006 8.280 -0.272 0.000 0.493 92 Y N 3.375 123.841 120.300 0.277 0.000 2.436 92 Y HA -0.197 4.444 4.550 0.153 0.000 0.343 92 Y C -1.877 174.091 175.900 0.112 0.000 1.008 92 Y CA 0.181 58.376 58.100 0.159 0.000 1.241 92 Y CB 0.229 38.751 38.460 0.103 0.000 1.153 92 Y HN -0.044 8.549 8.280 0.521 0.000 0.521 93 N N 0.000 118.522 118.700 -0.296 0.000 1.763 93 N HA 0.000 4.684 4.740 -0.094 0.000 0.220 93 N CA 0.000 52.907 53.050 -0.239 0.000 0.885 93 N CB 0.000 38.416 38.487 -0.119 0.000 1.341 93 N HN 0.000 8.183 8.380 -0.328 0.000 0.667