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 2eci_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMEE IQGYDVEFDP PLESKYECPI CLMALREAVQ TPCGHRFCKA DATA SEQUENCE CIIKSIRDAG HKCPVDNEIL LENQLFPDNF AKREIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 2.301 118.001 115.700 0.000 0.000 2.427 2 S HA -0.019 4.452 4.470 0.001 0.000 0.224 2 S C 0.790 175.390 174.600 0.001 0.000 1.047 2 S CA -0.039 58.161 58.200 0.001 0.000 0.953 2 S CB 0.718 63.919 63.200 0.000 0.000 0.824 2 S HN -0.034 8.276 8.310 0.000 0.000 0.502 3 S N 3.040 118.741 115.700 0.001 0.000 3.867 3 S HA -0.147 4.324 4.470 0.001 0.000 0.334 3 S C 0.484 175.084 174.600 0.001 0.000 1.069 3 S CA -0.337 57.864 58.200 0.001 0.000 0.977 3 S CB -0.427 62.773 63.200 0.001 0.000 0.889 3 S HN -0.052 8.259 8.310 0.001 0.000 0.484 4 G N 0.282 109.082 108.800 0.001 0.000 2.578 4 G HA2 -0.343 3.617 3.960 0.001 0.000 0.313 4 G HA3 -0.343 3.617 3.960 0.001 0.000 0.313 4 G C -1.324 173.577 174.900 0.001 0.000 1.324 4 G CA 0.157 45.258 45.100 0.001 0.000 0.955 4 G HN -0.422 7.868 8.290 0.001 0.000 0.541 5 S N -0.933 114.768 115.700 0.001 0.000 2.552 5 S HA 0.247 4.718 4.470 0.001 0.000 0.272 5 S C -1.146 173.454 174.600 0.001 0.000 1.150 5 S CA -0.479 57.722 58.200 0.001 0.000 0.849 5 S CB 1.413 64.614 63.200 0.001 0.000 1.113 5 S HN 0.033 8.343 8.310 0.001 0.000 0.458 6 S N 0.395 116.095 115.700 0.001 0.000 2.704 6 S HA 0.905 5.376 4.470 0.001 0.000 0.296 6 S C -0.741 173.860 174.600 0.001 0.000 1.138 6 S CA -0.243 57.958 58.200 0.001 0.000 0.875 6 S CB 2.106 65.307 63.200 0.001 0.000 1.151 6 S HN 0.498 8.809 8.310 0.001 0.000 0.500 7 G N -0.313 108.488 108.800 0.002 0.000 2.570 7 G HA2 0.629 4.590 3.960 0.002 0.000 0.310 7 G HA3 0.629 4.590 3.960 0.001 0.000 0.310 7 G C -2.372 172.529 174.900 0.002 0.000 1.266 7 G CA -0.302 44.799 45.100 0.002 0.000 0.825 7 G HN 0.348 8.639 8.290 0.002 0.000 0.483 8 M N -0.036 119.565 119.600 0.002 0.000 2.484 8 M HA 0.139 4.621 4.480 0.003 0.000 0.292 8 M C -2.101 174.201 176.300 0.002 0.000 1.123 8 M CA 0.131 55.433 55.300 0.003 0.000 0.910 8 M CB 2.342 34.944 32.600 0.004 0.000 1.782 8 M HN -0.201 8.090 8.290 0.002 0.000 0.512 9 E N 1.748 121.949 120.200 0.002 0.000 2.343 9 E HA 0.334 4.685 4.350 0.001 0.000 0.278 9 E C -1.563 175.039 176.600 0.002 0.000 0.910 9 E CA -0.082 56.319 56.400 0.001 0.000 0.757 9 E CB 2.181 31.881 29.700 -0.000 0.000 1.218 9 E HN 0.195 8.557 8.360 0.003 0.000 0.435 10 E N 1.263 121.464 120.200 0.002 0.000 2.278 10 E HA 0.231 4.584 4.350 0.004 0.000 0.272 10 E C -1.338 175.260 176.600 -0.002 0.000 0.890 10 E CA -0.098 56.304 56.400 0.003 0.000 0.770 10 E CB 1.637 31.343 29.700 0.010 0.000 1.212 10 E HN 0.210 8.571 8.360 0.000 0.000 0.415 11 I N 2.134 122.700 120.570 -0.006 0.000 2.466 11 I HA 0.216 4.371 4.170 -0.025 0.000 0.289 11 I C -0.537 175.566 176.117 -0.023 0.000 1.026 11 I CA 0.003 61.292 61.300 -0.019 0.000 1.078 11 I CB 1.066 39.054 38.000 -0.020 0.000 1.249 11 I HN 0.099 8.308 8.210 -0.002 0.000 0.429 12 Q N 5.430 125.201 119.800 -0.048 0.000 2.501 12 Q HA 0.451 4.771 4.340 -0.033 0.000 0.288 12 Q C -0.403 175.497 176.000 -0.168 0.000 1.051 12 Q CA -0.656 55.110 55.803 -0.062 0.000 0.788 12 Q CB 2.683 31.417 28.738 -0.007 0.000 1.469 12 Q HN 0.311 8.543 8.270 -0.063 0.000 0.416 13 G N 1.352 110.044 108.800 -0.180 0.000 2.562 13 G HA2 0.104 3.786 3.960 -0.463 0.000 0.298 13 G HA3 0.104 3.964 3.960 -0.167 0.000 0.298 13 G C -1.950 172.843 174.900 -0.178 0.000 1.499 13 G CA 0.064 45.001 45.100 -0.271 0.000 1.036 13 G HN 0.157 8.397 8.290 -0.083 0.000 0.543 14 Y N -1.659 118.648 120.300 0.012 0.000 2.376 14 Y HA 0.467 5.027 4.550 0.016 0.000 0.325 14 Y C -1.157 174.754 175.900 0.020 0.000 1.199 14 Y CA -1.997 56.112 58.100 0.015 0.000 1.206 14 Y CB 1.364 39.833 38.460 0.015 0.000 1.229 14 Y HN -0.307 7.199 8.280 -1.291 0.000 0.480 15 D N 1.693 122.233 120.400 0.233 0.000 2.521 15 D HA -0.052 4.706 4.640 0.197 0.000 0.195 15 D C -1.304 175.079 176.300 0.138 0.000 1.286 15 D CA 0.350 54.449 54.000 0.164 0.000 0.854 15 D CB 1.737 42.594 40.800 0.095 0.000 1.723 15 D HN 0.166 8.663 8.370 0.212 0.000 0.550 16 V N 3.234 123.230 119.914 0.137 0.000 2.257 16 V HA 0.322 4.539 4.120 0.162 0.000 0.269 16 V C -1.510 174.700 176.094 0.193 0.000 1.040 16 V CA -0.141 62.255 62.300 0.160 0.000 0.813 16 V CB 0.091 31.998 31.823 0.140 0.000 1.065 16 V HN 0.045 8.315 8.190 0.133 0.000 0.457 17 E N 6.989 127.328 120.200 0.232 0.000 2.383 17 E HA 0.328 4.708 4.350 0.051 0.000 0.275 17 E C -1.718 175.078 176.600 0.325 0.000 0.918 17 E CA -0.797 55.701 56.400 0.163 0.000 0.764 17 E CB 3.347 33.077 29.700 0.050 0.000 1.252 17 E HN 0.272 8.765 8.360 0.221 0.000 0.449 18 F N -1.471 118.486 119.950 0.011 0.000 2.708 18 F HA 0.426 4.959 4.527 0.010 0.000 0.309 18 F C -2.054 173.750 175.800 0.008 0.000 1.120 18 F CA -1.004 57.001 58.000 0.009 0.000 0.978 18 F CB 1.799 40.805 39.000 0.009 0.000 1.283 18 F HN -0.112 7.946 8.300 -0.403 0.000 0.439 19 D N 2.765 123.224 120.400 0.099 0.000 2.453 19 D HA 0.255 4.850 4.640 -0.076 0.000 0.238 19 D C -2.462 173.895 176.300 0.095 0.000 1.088 19 D CA -0.964 53.049 54.000 0.021 0.000 0.854 19 D CB 1.668 42.471 40.800 0.005 0.000 1.076 19 D HN 0.278 8.748 8.370 0.168 0.000 0.533 20 P HA 0.218 4.722 4.420 0.141 0.000 0.271 20 P C -1.789 175.547 177.300 0.059 0.000 1.220 20 P CA -1.119 62.049 63.100 0.113 0.000 0.768 20 P CB -0.221 31.549 31.700 0.118 0.000 0.848 21 P HA 0.018 4.457 4.420 0.031 0.000 0.272 21 P C -0.759 176.558 177.300 0.028 0.000 1.240 21 P CA -0.735 62.387 63.100 0.036 0.000 0.791 21 P CB 0.836 32.557 31.700 0.036 0.000 0.978 22 L N 0.806 122.041 121.223 0.021 0.000 2.597 22 L HA -0.115 4.233 4.340 0.014 0.000 0.271 22 L C 0.371 177.251 176.870 0.017 0.000 1.157 22 L CA 0.476 55.326 54.840 0.016 0.000 0.928 22 L CB -0.749 41.317 42.059 0.013 0.000 1.216 22 L HN 0.135 8.377 8.230 0.020 0.000 0.481 23 E N 6.904 127.112 120.200 0.013 0.000 2.282 23 E HA 0.160 4.519 4.350 0.014 0.000 0.247 23 E C -0.680 175.921 176.600 0.002 0.000 1.113 23 E CA -0.050 56.356 56.400 0.009 0.000 1.095 23 E CB -0.420 29.284 29.700 0.006 0.000 1.328 23 E HN 0.550 8.918 8.360 0.012 0.000 0.463 24 S N 2.054 117.759 115.700 0.008 0.000 2.525 24 S HA 0.205 4.674 4.470 -0.002 0.000 0.242 24 S C -1.132 173.478 174.600 0.018 0.000 1.164 24 S CA 0.531 58.735 58.200 0.007 0.000 1.154 24 S CB 0.520 63.725 63.200 0.008 0.000 0.875 24 S HN 0.121 8.397 8.310 0.014 0.042 0.482 25 K N 0.895 121.309 120.400 0.024 0.000 2.575 25 K HA 0.029 4.387 4.320 0.063 0.000 0.255 25 K C -1.777 174.877 176.600 0.091 0.000 0.953 25 K CA -0.284 56.037 56.287 0.057 0.000 0.840 25 K CB 1.302 33.834 32.500 0.054 0.000 1.303 25 K HN -0.687 7.506 8.250 0.013 0.065 0.438 26 Y N 4.648 124.941 120.300 -0.011 0.000 2.910 26 Y HA -0.209 4.331 4.550 -0.017 0.000 0.358 26 Y C -1.014 174.876 175.900 -0.017 0.000 1.293 26 Y CA -0.198 57.890 58.100 -0.020 0.000 1.630 26 Y CB 0.355 38.791 38.460 -0.039 0.000 1.178 26 Y HN 0.267 8.666 8.280 0.199 0.000 0.550 27 E N 4.993 125.337 120.200 0.239 0.000 2.250 27 E HA -0.004 4.444 4.350 0.163 0.000 0.265 27 E C -2.097 174.656 176.600 0.256 0.000 1.033 27 E CA -1.357 55.155 56.400 0.187 0.000 0.888 27 E CB 2.740 32.488 29.700 0.079 0.000 1.151 27 E HN -0.130 8.243 8.360 0.023 0.000 0.412 28 C N 4.267 123.671 119.300 0.173 0.000 2.349 28 C HA 0.498 5.093 4.460 0.224 0.000 0.348 28 C C -0.754 174.344 174.990 0.181 0.000 1.223 28 C CA -3.853 55.280 59.018 0.192 0.000 1.746 28 C CB -0.513 27.324 27.740 0.161 0.000 2.360 28 C HN 0.057 8.366 8.230 0.132 0.000 0.533 29 P HA -0.031 4.452 4.420 0.106 0.000 0.239 29 P C -1.039 176.339 177.300 0.130 0.000 1.184 29 P CA 1.206 64.403 63.100 0.162 0.000 0.760 29 P CB -0.166 31.646 31.700 0.186 0.000 0.884 30 I N -3.785 116.876 120.570 0.152 0.000 2.681 30 I HA -0.120 4.074 4.170 0.040 0.000 0.247 30 I C 1.142 177.292 176.117 0.055 0.000 1.091 30 I CA 1.170 62.516 61.300 0.076 0.000 1.442 30 I CB 0.846 38.881 38.000 0.058 0.000 1.219 30 I HN -0.646 7.591 8.210 0.213 0.101 0.451 31 C N -3.802 115.540 119.300 0.070 0.000 2.634 31 C HA 0.189 4.670 4.460 0.035 0.000 0.268 31 C C 0.502 175.521 174.990 0.048 0.000 1.322 31 C CA -0.822 58.226 59.018 0.050 0.000 1.737 31 C CB 1.580 29.351 27.740 0.052 0.000 1.976 31 C HN -0.346 7.943 8.230 0.099 0.000 0.547 32 L N -0.776 120.484 121.223 0.062 0.000 3.533 32 L HA -0.381 4.104 4.340 0.061 -0.108 0.477 32 L C -1.297 175.601 176.870 0.047 0.000 1.306 32 L CA 0.539 55.410 54.840 0.051 0.000 0.850 32 L CB -2.834 39.245 42.059 0.033 0.000 1.654 32 L HN 0.348 8.499 8.230 0.082 0.128 0.863 33 M N -7.197 112.437 119.600 0.057 0.000 2.833 33 M HA 0.367 5.024 4.480 0.044 -0.150 0.270 33 M C -1.345 174.990 176.300 0.058 0.000 1.209 33 M CA -1.186 54.144 55.300 0.050 0.000 0.826 33 M CB 2.739 35.364 32.600 0.041 0.000 1.657 33 M HN -0.874 7.459 8.290 0.072 0.000 0.492 34 A N -0.118 122.732 122.820 0.050 0.000 2.598 34 A HA -0.087 4.267 4.320 0.057 0.000 0.239 34 A C 0.113 177.729 177.584 0.054 0.000 1.032 34 A CA 0.501 52.568 52.037 0.051 0.000 0.760 34 A CB -0.013 19.011 19.000 0.039 0.000 0.946 34 A HN 0.146 8.322 8.150 0.043 0.000 0.512 35 L N 2.180 123.437 121.223 0.057 0.000 2.499 35 L HA -0.159 4.220 4.340 0.065 0.000 0.273 35 L C 1.626 178.522 176.870 0.044 0.000 1.195 35 L CA 0.309 55.181 54.840 0.053 0.000 0.882 35 L CB -0.419 41.662 42.059 0.037 0.000 1.133 35 L HN 0.370 8.636 8.230 0.060 0.000 0.483 36 R N 5.222 125.752 120.500 0.049 0.000 2.064 36 R HA -0.219 4.142 4.340 0.036 0.000 0.228 36 R C 1.089 177.411 176.300 0.037 0.000 1.144 36 R CA 2.522 58.647 56.100 0.041 0.000 0.932 36 R CB -0.040 30.287 30.300 0.045 0.000 0.833 36 R HN 0.085 8.390 8.270 0.058 0.000 0.429 37 E N -2.823 117.404 120.200 0.045 0.000 2.340 37 E HA -0.008 4.361 4.350 0.032 0.000 0.198 37 E C -1.009 175.613 176.600 0.038 0.000 0.961 37 E CA -0.305 56.120 56.400 0.042 0.000 0.905 37 E CB 0.765 30.498 29.700 0.055 0.000 0.884 37 E HN -0.129 8.264 8.360 0.055 0.000 0.491 38 A N -1.639 121.202 122.820 0.034 0.000 2.917 38 A HA -0.254 4.058 4.320 -0.014 0.000 0.286 38 A C -1.671 175.914 177.584 0.002 0.000 1.435 38 A CA 0.393 52.432 52.037 0.005 0.000 0.737 38 A CB -1.836 17.166 19.000 0.003 0.000 1.049 38 A HN -0.168 8.008 8.150 0.043 0.000 0.483 39 V N -1.623 118.308 119.914 0.028 0.000 2.539 39 V HA 0.503 4.891 4.120 0.058 -0.234 0.292 39 V C -1.581 174.504 176.094 -0.015 0.000 1.045 39 V CA -2.375 59.957 62.300 0.054 0.000 0.945 39 V CB 2.793 34.704 31.823 0.148 0.000 0.993 39 V HN -0.742 7.476 8.190 0.047 0.000 0.464 40 Q N 7.246 127.030 119.800 -0.028 0.000 2.193 40 Q HA 0.433 4.744 4.340 -0.196 -0.089 0.246 40 Q C -1.001 174.990 176.000 -0.015 0.000 0.959 40 Q CA -1.169 54.579 55.803 -0.090 0.000 0.904 40 Q CB 3.331 32.011 28.738 -0.097 0.000 1.238 40 Q HN 0.338 8.614 8.270 0.011 0.000 0.469 41 T N -1.877 112.673 114.554 -0.007 0.000 2.912 41 T HA 0.592 4.970 4.350 0.048 0.000 0.288 41 T C -0.055 174.660 174.700 0.025 0.000 1.030 41 T CA -3.986 58.156 62.100 0.071 0.000 1.020 41 T CB 0.625 69.651 68.868 0.264 0.000 1.056 41 T HN 0.346 8.537 8.240 -0.081 0.000 0.480 42 P HA -0.002 4.411 4.420 -0.012 0.000 0.219 42 P C 0.053 177.356 177.300 0.006 0.000 1.150 42 P CA 1.711 64.810 63.100 -0.001 0.000 0.814 42 P CB -0.203 31.489 31.700 -0.012 0.000 0.787 43 C N -5.751 113.574 119.300 0.042 0.000 2.429 43 C HA -0.079 4.397 4.460 0.026 0.000 0.277 43 C C 1.070 176.041 174.990 -0.032 0.000 1.262 43 C CA 0.313 59.358 59.018 0.045 0.000 1.733 43 C CB -0.684 27.138 27.740 0.136 0.000 2.010 43 C HN -0.131 8.119 8.230 0.072 0.023 0.483 44 G N 1.681 110.437 108.800 -0.074 0.000 2.467 44 G HA2 -0.140 3.729 3.960 -0.152 0.000 0.226 44 G HA3 -0.140 3.652 3.960 -0.280 0.000 0.226 44 G C -1.824 172.776 174.900 -0.501 0.000 1.162 44 G CA -0.434 44.522 45.100 -0.240 0.000 0.838 44 G HN -0.235 8.064 8.290 0.015 0.000 0.498 45 H N -2.217 116.820 119.070 -0.055 0.000 2.918 45 H HA 0.221 4.696 4.556 -0.136 0.000 0.303 45 H C -2.247 172.647 175.328 -0.723 0.000 1.380 45 H CA -0.473 55.410 56.048 -0.276 0.000 1.134 45 H CB 4.224 33.904 29.762 -0.138 0.000 1.842 45 H HN -0.507 7.742 8.280 -0.052 0.000 0.533 46 R N -0.179 119.613 120.500 -1.179 0.000 2.575 46 R HA 0.417 4.303 4.340 -0.758 0.000 0.293 46 R C -2.040 173.487 176.300 -1.289 0.000 0.983 46 R CA -0.574 54.812 56.100 -1.190 0.000 0.887 46 R CB 2.769 32.172 30.300 -1.496 0.000 1.184 46 R HN -0.129 7.501 8.270 -1.066 0.000 0.445 47 F N 1.297 121.192 119.950 -0.093 0.000 2.715 47 F HA 0.343 4.868 4.527 -0.004 0.000 0.318 47 F C -1.544 174.253 175.800 -0.006 0.000 1.141 47 F CA -1.722 56.265 58.000 -0.022 0.000 0.950 47 F CB 4.511 43.510 39.000 -0.001 0.000 1.374 47 F HN 0.247 8.401 8.300 -0.244 0.000 0.477 48 C N 2.013 121.446 119.300 0.222 0.000 2.482 48 C HA 0.178 4.701 4.460 0.105 0.000 0.378 48 C C 1.281 176.354 174.990 0.138 0.000 1.284 48 C CA 0.204 59.303 59.018 0.135 0.000 1.826 48 C CB -0.755 27.047 27.740 0.104 0.000 2.473 48 C HN 0.770 9.158 8.230 0.264 0.000 0.562 49 K N 7.344 127.825 120.400 0.136 0.000 2.207 49 K HA -0.558 3.880 4.320 0.197 0.000 0.208 49 K C 1.061 177.739 176.600 0.131 0.000 1.046 49 K CA 3.507 59.893 56.287 0.166 0.000 0.929 49 K CB -0.005 32.599 32.500 0.174 0.000 0.720 49 K HN 0.638 8.960 8.250 0.120 0.000 0.463 50 A N -2.491 120.386 122.820 0.094 0.000 1.878 50 A HA -0.210 4.151 4.320 0.069 0.000 0.213 50 A C 1.302 178.917 177.584 0.052 0.000 1.192 50 A CA 2.758 54.836 52.037 0.067 0.000 0.619 50 A CB -0.743 18.288 19.000 0.051 0.000 0.837 50 A HN 0.088 8.249 8.150 0.091 0.043 0.446 51 C N -0.073 119.262 119.300 0.058 0.000 2.413 51 C HA -0.291 4.181 4.460 0.020 0.000 0.276 51 C C 1.890 176.876 174.990 -0.006 0.000 1.236 51 C CA 3.976 63.014 59.018 0.034 0.000 1.735 51 C CB -1.644 26.136 27.740 0.066 0.000 2.031 51 C HN -0.576 7.624 8.230 0.076 0.076 0.474 52 I N 0.097 120.674 120.570 0.012 0.000 2.264 52 I HA -0.320 3.747 4.170 -0.171 0.000 0.248 52 I C 1.342 177.439 176.117 -0.033 0.000 1.111 52 I CA 2.103 63.371 61.300 -0.053 0.000 1.382 52 I CB 0.095 38.106 38.000 0.018 0.000 1.060 52 I HN 0.133 8.389 8.210 0.076 0.000 0.418 53 I N -0.588 119.992 120.570 0.016 0.000 2.315 53 I HA -0.576 3.607 4.170 0.021 0.000 0.248 53 I C 1.874 177.988 176.117 -0.006 0.000 1.117 53 I CA 3.936 65.249 61.300 0.022 0.000 1.404 53 I CB -0.439 37.596 38.000 0.058 0.000 1.071 53 I HN -0.844 7.292 8.210 0.043 0.100 0.419 54 K N 0.141 120.534 120.400 -0.012 0.000 2.103 54 K HA -0.330 3.979 4.320 -0.019 0.000 0.204 54 K C 2.335 178.906 176.600 -0.048 0.000 1.052 54 K CA 3.813 60.086 56.287 -0.023 0.000 0.945 54 K CB 0.015 32.506 32.500 -0.015 0.000 0.722 54 K HN -0.136 8.018 8.250 -0.003 0.094 0.443 55 S N -0.472 115.187 115.700 -0.069 0.000 2.383 55 S HA -0.197 4.221 4.470 -0.085 0.000 0.229 55 S C 2.172 176.713 174.600 -0.098 0.000 1.030 55 S CA 3.396 61.538 58.200 -0.097 0.000 1.002 55 S CB -0.658 62.451 63.200 -0.153 0.000 0.829 55 S HN 0.021 8.291 8.310 -0.067 0.000 0.467 56 I N 3.120 123.635 120.570 -0.091 0.000 2.162 56 I HA -0.300 3.931 4.170 -0.129 -0.139 0.238 56 I C 1.744 177.777 176.117 -0.139 0.000 1.076 56 I CA 3.257 64.489 61.300 -0.114 0.000 1.353 56 I CB -0.014 37.944 38.000 -0.071 0.000 1.063 56 I HN -0.666 7.482 8.210 -0.076 0.016 0.408 57 R N -2.096 118.347 120.500 -0.094 0.000 2.120 57 R HA -0.335 3.941 4.340 -0.107 0.000 0.234 57 R C 1.554 177.809 176.300 -0.076 0.000 1.123 57 R CA 2.924 58.974 56.100 -0.083 0.000 0.975 57 R CB -0.423 29.850 30.300 -0.045 0.000 0.866 57 R HN -0.763 7.467 8.270 -0.067 0.000 0.446 58 D N 0.250 120.609 120.400 -0.068 0.000 2.084 58 D HA -0.158 4.453 4.640 -0.048 0.000 0.199 58 D C 0.913 177.173 176.300 -0.066 0.000 0.981 58 D CA 1.792 55.757 54.000 -0.058 0.000 0.841 58 D CB 0.342 41.112 40.800 -0.051 0.000 0.997 58 D HN 0.038 8.241 8.370 -0.068 0.127 0.454 59 A N -2.564 120.209 122.820 -0.078 0.000 1.919 59 A HA 0.204 4.486 4.320 -0.063 0.000 0.211 59 A C -0.164 177.359 177.584 -0.102 0.000 1.310 59 A CA 0.547 52.538 52.037 -0.076 0.000 0.651 59 A CB 1.933 20.892 19.000 -0.069 0.000 0.996 59 A HN -0.240 7.861 8.150 -0.083 0.000 0.479 60 G N -3.873 104.847 108.800 -0.134 0.000 2.359 60 G HA2 -0.122 3.742 3.960 -0.320 0.000 0.293 60 G HA3 -0.122 3.737 3.960 -0.169 0.000 0.293 60 G C -2.858 171.931 174.900 -0.186 0.000 1.300 60 G CA -0.464 44.508 45.100 -0.215 0.000 0.888 60 G HN -0.747 7.470 8.290 -0.121 0.000 0.541 61 H N 0.262 119.311 119.070 -0.034 0.000 3.596 61 H HA -0.050 4.561 4.556 -0.044 -0.081 0.231 61 H C -0.828 174.477 175.328 -0.037 0.000 1.234 61 H CA 1.027 57.053 56.048 -0.037 0.000 1.498 61 H CB -1.082 28.663 29.762 -0.028 0.000 1.668 61 H HN 0.208 8.198 8.280 -0.482 0.000 0.555 62 K N 0.240 120.661 120.400 0.034 0.000 2.598 62 K HA 0.362 4.767 4.320 0.024 -0.071 0.271 62 K C -2.314 174.255 176.600 -0.051 0.000 0.947 62 K CA -1.377 54.911 56.287 0.001 0.000 0.854 62 K CB 2.065 34.558 32.500 -0.011 0.000 1.401 62 K HN -0.398 7.842 8.250 0.001 0.010 0.415 63 C N 2.024 121.300 119.300 -0.039 0.000 2.632 63 C HA 0.201 4.553 4.460 -0.180 0.000 0.415 63 C C -0.184 174.717 174.990 -0.149 0.000 1.332 63 C CA -2.166 56.795 59.018 -0.094 0.000 1.874 63 C CB 0.452 28.217 27.740 0.042 0.000 2.596 63 C HN 0.732 8.995 8.230 0.000 -0.032 0.590 64 P HA -0.057 4.264 4.420 -0.165 0.000 0.244 64 P C -1.459 175.754 177.300 -0.146 0.000 1.211 64 P CA 1.118 64.074 63.100 -0.240 0.000 0.760 64 P CB -0.058 31.421 31.700 -0.369 0.000 0.961 65 V N -9.633 110.208 119.914 -0.121 0.000 3.165 65 V HA 0.169 4.255 4.120 -0.058 0.000 0.231 65 V C -0.939 175.146 176.094 -0.015 0.000 1.365 65 V CA 0.634 62.883 62.300 -0.085 0.000 1.286 65 V CB 1.124 32.807 31.823 -0.234 0.000 1.081 65 V HN -0.205 7.786 8.190 -0.124 0.124 0.477 66 D N -3.461 116.960 120.400 0.035 0.000 2.474 66 D HA 0.012 4.696 4.640 0.073 0.000 0.213 66 D C -0.604 175.726 176.300 0.049 0.000 1.120 66 D CA -1.126 52.925 54.000 0.086 0.000 0.836 66 D CB 0.681 41.592 40.800 0.185 0.000 1.019 66 D HN -0.309 8.077 8.370 0.027 0.000 0.507 67 N N -2.009 116.702 118.700 0.017 0.000 2.725 67 N HA -0.527 4.234 4.740 -0.018 -0.032 0.251 67 N C -1.491 174.033 175.510 0.023 0.000 1.031 67 N CA 1.481 54.533 53.050 0.003 0.000 0.720 67 N CB -2.201 36.285 38.487 -0.002 0.000 0.930 67 N HN 0.216 8.481 8.380 -0.003 0.113 0.543 68 E N -1.961 118.264 120.200 0.041 0.000 2.197 68 E HA 0.136 4.508 4.350 0.037 0.000 0.281 68 E C 0.092 176.714 176.600 0.037 0.000 0.995 68 E CA -1.545 54.882 56.400 0.044 0.000 0.808 68 E CB 1.599 31.337 29.700 0.064 0.000 1.093 68 E HN -0.724 7.850 8.360 0.051 -0.183 0.394 69 I N 3.144 123.732 120.570 0.030 0.000 3.311 69 I HA -0.308 4.101 4.170 0.054 -0.207 0.304 69 I C -1.107 175.019 176.117 0.014 0.000 1.245 69 I CA 0.683 61.999 61.300 0.028 0.000 1.369 69 I CB -1.486 36.518 38.000 0.007 0.000 1.433 69 I HN 0.407 8.633 8.210 0.027 0.000 0.525 70 L N 6.828 128.071 121.223 0.033 0.000 2.386 70 L HA 0.343 4.675 4.340 -0.012 0.000 0.271 70 L C -2.483 174.395 176.870 0.013 0.000 0.993 70 L CA -0.759 54.088 54.840 0.012 0.000 0.819 70 L CB 3.392 45.465 42.059 0.023 0.000 1.294 70 L HN -0.281 7.878 8.230 0.071 0.113 0.414 71 L N 3.226 124.416 121.223 -0.055 0.000 2.322 71 L HA 0.339 4.688 4.340 0.016 0.000 0.269 71 L C 0.222 177.054 176.870 -0.064 0.000 1.012 71 L CA -1.245 53.549 54.840 -0.075 0.000 0.815 71 L CB 1.865 43.814 42.059 -0.182 0.000 1.295 71 L HN 0.058 8.248 8.230 -0.067 0.000 0.438 72 E N 0.830 121.011 120.200 -0.033 0.000 2.015 72 E HA -0.314 3.950 4.350 -0.142 0.000 0.191 72 E C 1.307 177.766 176.600 -0.236 0.000 0.991 72 E CA 2.644 58.981 56.400 -0.105 0.000 0.802 72 E CB 0.140 29.840 29.700 -0.000 0.000 0.759 72 E HN 0.234 8.615 8.360 0.035 0.000 0.447 73 N N -1.304 117.325 118.700 -0.117 0.000 2.242 73 N HA -0.317 4.400 4.740 -0.037 0.000 0.191 73 N C 0.698 176.102 175.510 -0.176 0.000 1.005 73 N CA 2.298 55.290 53.050 -0.097 0.000 0.877 73 N CB -0.397 38.071 38.487 -0.031 0.000 0.983 73 N HN 0.034 8.382 8.380 -0.053 0.000 0.439 74 Q N -3.112 116.577 119.800 -0.184 0.000 2.247 74 Q HA -0.062 4.205 4.340 -0.122 0.000 0.234 74 Q C -1.334 174.522 176.000 -0.241 0.000 0.899 74 Q CA 0.100 55.806 55.803 -0.161 0.000 0.951 74 Q CB -0.090 28.585 28.738 -0.105 0.000 1.057 74 Q HN 0.036 8.069 8.270 -0.161 0.140 0.444 75 L N -3.047 117.876 121.223 -0.501 0.000 2.211 75 L HA 0.187 4.332 4.340 -0.325 0.000 0.259 75 L C -0.416 176.046 176.870 -0.680 0.000 1.031 75 L CA -0.945 53.493 54.840 -0.669 0.000 0.877 75 L CB 2.979 44.469 42.059 -0.947 0.000 1.457 75 L HN -0.448 7.289 8.230 -0.610 0.128 0.466 76 F N -6.307 113.660 119.950 0.027 0.000 3.028 76 F HA -0.166 4.375 4.527 0.024 0.000 0.306 76 F C -1.208 174.605 175.800 0.020 0.000 0.896 76 F CA -0.463 57.550 58.000 0.022 0.000 1.184 76 F CB -3.127 35.883 39.000 0.017 0.000 1.213 76 F HN 0.540 8.755 8.300 -0.141 0.000 0.629 77 P HA -0.151 4.309 4.420 0.067 0.000 0.221 77 P C -0.359 176.996 177.300 0.091 0.000 1.150 77 P CA 1.584 64.729 63.100 0.075 0.000 0.800 77 P CB 0.313 32.029 31.700 0.028 0.000 0.787 78 D N -4.215 116.247 120.400 0.103 0.000 2.144 78 D HA -0.251 4.433 4.640 0.073 0.000 0.199 78 D C 0.229 176.609 176.300 0.134 0.000 0.984 78 D CA 0.966 55.023 54.000 0.095 0.000 0.834 78 D CB -0.652 40.196 40.800 0.080 0.000 0.955 78 D HN 0.197 8.606 8.370 0.117 0.031 0.465 79 N N 0.876 119.666 118.700 0.149 0.000 2.434 79 N HA -0.193 4.668 4.740 0.201 0.000 0.268 79 N C -0.008 175.607 175.510 0.174 0.000 1.256 79 N CA 0.253 53.400 53.050 0.160 0.000 0.914 79 N CB 0.479 39.026 38.487 0.101 0.000 1.088 79 N HN -0.676 7.786 8.380 0.158 0.013 0.478 80 F N 2.673 122.637 119.950 0.023 0.000 2.769 80 F HA 0.058 4.598 4.527 0.021 0.000 0.304 80 F C -1.766 174.044 175.800 0.018 0.000 1.158 80 F CA -1.040 56.971 58.000 0.019 0.000 1.398 80 F CB -0.340 38.667 39.000 0.012 0.000 1.094 80 F HN -0.325 8.345 8.300 0.616 0.000 0.553 81 A N 0.198 122.737 122.820 -0.467 0.000 2.393 81 A HA 0.196 4.203 4.320 -0.523 0.000 0.306 81 A C -1.392 176.073 177.584 -0.198 0.000 1.050 81 A CA -0.547 51.188 52.037 -0.502 0.000 0.724 81 A CB 2.077 20.686 19.000 -0.652 0.000 1.248 81 A HN -0.512 7.559 8.150 -0.183 -0.032 0.424 82 K N 2.978 123.291 120.400 -0.146 0.000 2.484 82 K HA 0.153 4.453 4.320 -0.033 0.000 0.226 82 K C -0.765 175.800 176.600 -0.059 0.000 1.031 82 K CA -0.671 55.578 56.287 -0.062 0.000 1.026 82 K CB 0.104 32.584 32.500 -0.033 0.000 1.412 82 K HN 0.286 8.430 8.250 -0.176 0.000 0.492 83 R N 5.665 126.132 120.500 -0.056 0.000 2.309 83 R HA -0.090 4.219 4.340 -0.052 0.000 0.331 83 R C -0.619 175.668 176.300 -0.022 0.000 1.116 83 R CA 0.100 56.172 56.100 -0.046 0.000 0.970 83 R CB -0.014 30.256 30.300 -0.050 0.000 1.024 83 R HN 0.469 8.705 8.270 -0.057 0.000 0.472 84 E N 3.505 123.693 120.200 -0.019 0.000 2.182 84 E HA 0.127 4.476 4.350 -0.001 0.000 0.258 84 E C -0.309 176.286 176.600 -0.009 0.000 0.879 84 E CA -1.313 55.083 56.400 -0.007 0.000 0.754 84 E CB 0.918 30.616 29.700 -0.003 0.000 1.162 84 E HN 0.164 8.508 8.360 -0.026 0.000 0.419 85 I N 0.722 121.289 120.570 -0.007 0.000 4.013 85 I HA -0.435 3.731 4.170 -0.006 0.000 0.126 85 I C -0.035 176.076 176.117 -0.010 0.000 1.122 85 I CA 0.177 61.473 61.300 -0.007 0.000 2.729 85 I CB 0.012 38.010 38.000 -0.004 0.000 1.642 85 I HN 0.567 8.774 8.210 -0.004 0.000 0.341 86 L N 0.000 121.215 121.223 -0.014 0.000 2.949 86 L HA 0.000 4.330 4.340 -0.016 0.000 0.249 86 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 86 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 86 L HN 0.000 8.199 8.230 -0.016 0.022 0.502