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 2jmo_1_A DATA FIRST_RESID 1 DATA SEQUENCE GHMGEEQYNR YQQYGAEECV LQMGGVLCPR PGCGAGLLPE PDQRKVTCEG DATA SEQUENCE GNGLGCGFAF CRECKEAYHE GECSAVFEAS 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 3.944 3.960 -0.026 0.000 0.244 1 G C 0.000 174.893 174.900 -0.012 0.000 0.946 1 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 2 H N 0.501 119.571 119.070 -0.001 0.000 2.451 2 H HA 0.069 4.624 4.556 -0.002 0.000 0.294 2 H C 0.919 176.246 175.328 -0.001 0.000 1.028 2 H CA -0.234 55.814 56.048 -0.001 0.000 1.349 2 H CB 0.091 29.853 29.762 -0.001 0.000 1.444 2 H HN -0.031 8.168 8.280 -0.135 0.000 0.538 3 M N 0.505 119.712 119.600 -0.654 0.000 2.206 3 M HA -0.139 4.243 4.480 -0.163 0.000 0.288 3 M C 0.175 176.398 176.300 -0.129 0.000 1.126 3 M CA 1.174 56.276 55.300 -0.329 0.000 1.152 3 M CB 0.486 32.866 32.600 -0.368 0.000 1.383 3 M HN -0.384 7.137 8.290 -1.282 0.000 0.437 4 G N -0.145 108.613 108.800 -0.070 0.000 2.258 4 G HA2 0.068 4.001 3.960 -0.044 0.000 0.182 4 G HA3 0.068 4.006 3.960 -0.036 0.000 0.182 4 G C -1.632 173.255 174.900 -0.022 0.000 1.790 4 G CA -0.646 44.429 45.100 -0.041 0.000 1.128 4 G HN 0.534 8.788 8.290 -0.060 0.000 0.606 5 E N 0.924 121.112 120.200 -0.019 0.000 2.431 5 E HA 0.855 5.195 4.350 -0.017 0.000 0.268 5 E C -1.006 175.583 176.600 -0.017 0.000 0.953 5 E CA -1.056 55.335 56.400 -0.015 0.000 0.810 5 E CB 2.817 32.514 29.700 -0.006 0.000 1.369 5 E HN 0.094 8.441 8.360 -0.022 0.000 0.440 6 E N -0.736 119.450 120.200 -0.024 0.000 2.408 6 E HA 0.171 4.512 4.350 -0.015 0.000 0.275 6 E C -1.727 174.853 176.600 -0.032 0.000 0.935 6 E CA -0.873 55.510 56.400 -0.029 0.000 0.775 6 E CB 2.849 32.521 29.700 -0.047 0.000 1.277 6 E HN 0.445 8.788 8.360 -0.028 0.000 0.455 7 Q N 0.410 120.201 119.800 -0.015 0.000 2.544 7 Q HA 0.259 4.585 4.340 -0.023 0.000 0.291 7 Q C -1.661 174.353 176.000 0.022 0.000 1.068 7 Q CA -1.255 54.556 55.803 0.014 0.000 0.785 7 Q CB 1.697 30.486 28.738 0.085 0.000 1.481 7 Q HN 0.116 8.383 8.270 -0.005 0.000 0.430 8 Y N 0.675 121.013 120.300 0.064 0.000 2.802 8 Y HA -0.234 4.313 4.550 -0.004 0.000 0.351 8 Y C -0.510 175.443 175.900 0.088 0.000 1.237 8 Y CA 0.678 58.811 58.100 0.055 0.000 1.599 8 Y CB -0.557 37.957 38.460 0.089 0.000 1.214 8 Y HN 0.230 8.655 8.280 0.242 0.000 0.520 9 N N 3.114 121.918 118.700 0.173 0.000 2.482 9 N HA 0.051 4.882 4.740 0.152 0.000 0.279 9 N C -0.890 174.696 175.510 0.126 0.000 1.182 9 N CA -0.455 52.674 53.050 0.132 0.000 0.969 9 N CB 1.784 40.308 38.487 0.062 0.000 1.201 9 N HN -0.101 8.334 8.380 0.091 0.000 0.523 10 R N -3.771 116.791 120.500 0.103 0.000 3.627 10 R HA -0.374 4.002 4.340 0.061 0.000 0.281 10 R C -1.113 175.245 176.300 0.097 0.000 1.140 10 R CA 1.037 57.181 56.100 0.074 0.000 0.761 10 R CB -3.085 27.238 30.300 0.038 0.000 1.181 10 R HN 0.401 8.728 8.270 0.094 0.000 0.472 11 Y N -0.555 119.765 120.300 0.034 0.000 2.181 11 Y HA -0.409 4.147 4.550 0.010 0.000 0.284 11 Y C 0.691 176.572 175.900 -0.032 0.000 1.179 11 Y CA 2.650 60.752 58.100 0.003 0.000 1.179 11 Y CB 0.108 38.565 38.460 -0.005 0.000 0.973 11 Y HN 0.239 8.654 8.280 0.268 0.026 0.519 12 Q N -1.101 118.804 119.800 0.176 0.000 2.295 12 Q HA -0.052 4.344 4.340 0.094 0.000 0.259 12 Q C -0.633 175.343 176.000 -0.041 0.000 0.976 12 Q CA 0.016 55.856 55.803 0.061 0.000 0.923 12 Q CB -0.064 28.681 28.738 0.011 0.000 1.185 12 Q HN -0.363 7.985 8.270 0.160 0.018 0.410 13 Q N 1.893 121.647 119.800 -0.077 0.000 2.737 13 Q HA 0.064 4.210 4.340 -0.324 0.000 0.307 13 Q C -0.806 175.091 176.000 -0.173 0.000 0.905 13 Q CA -0.723 54.974 55.803 -0.178 0.000 0.753 13 Q CB 2.343 31.042 28.738 -0.065 0.000 1.463 13 Q HN 0.121 8.374 8.270 -0.028 0.000 0.455 14 Y N -1.673 118.638 120.300 0.019 0.000 2.163 14 Y HA -0.157 4.403 4.550 0.017 0.000 0.288 14 Y C 1.872 177.779 175.900 0.012 0.000 1.136 14 Y CA 1.543 59.652 58.100 0.015 0.000 1.147 14 Y CB -0.103 38.363 38.460 0.011 0.000 0.987 14 Y HN 0.236 8.414 8.280 -0.169 0.000 0.509 15 G N -1.692 107.206 108.800 0.163 0.000 2.574 15 G HA2 -0.277 3.736 3.960 0.088 0.000 0.220 15 G HA3 -0.277 3.721 3.960 0.062 0.000 0.220 15 G C -0.911 174.023 174.900 0.058 0.000 1.173 15 G CA 0.302 45.454 45.100 0.088 0.000 0.772 15 G HN -0.223 8.175 8.290 0.181 0.000 0.585 16 A N 1.032 123.877 122.820 0.041 0.000 2.477 16 A HA 0.020 4.358 4.320 0.030 0.000 0.246 16 A C -1.165 176.448 177.584 0.047 0.000 1.078 16 A CA 0.062 52.122 52.037 0.038 0.000 0.770 16 A CB 0.534 19.562 19.000 0.047 0.000 1.011 16 A HN -0.334 7.836 8.150 0.032 0.000 0.494 17 E N 1.099 121.325 120.200 0.043 0.000 2.234 17 E HA 0.105 4.481 4.350 0.043 0.000 0.266 17 E C -1.251 175.369 176.600 0.034 0.000 0.877 17 E CA -0.565 55.859 56.400 0.040 0.000 0.758 17 E CB 1.411 31.134 29.700 0.038 0.000 1.170 17 E HN -0.090 8.293 8.360 0.039 0.000 0.415 18 E N 2.744 122.961 120.200 0.028 0.000 2.287 18 E HA 0.220 4.583 4.350 0.022 0.000 0.274 18 E C -1.206 175.404 176.600 0.017 0.000 0.896 18 E CA 0.084 56.496 56.400 0.021 0.000 0.788 18 E CB 1.550 31.260 29.700 0.016 0.000 1.244 18 E HN 0.261 8.638 8.360 0.029 0.000 0.408 19 C N 4.063 123.372 119.300 0.016 0.000 2.344 19 C HA 0.241 4.709 4.460 0.012 0.000 0.326 19 C C -0.546 174.450 174.990 0.010 0.000 1.201 19 C CA -0.019 59.007 59.018 0.013 0.000 1.410 19 C CB -0.259 27.489 27.740 0.014 0.000 2.070 19 C HN 0.615 8.855 8.230 0.017 0.000 0.445 20 V N 3.813 123.732 119.914 0.007 0.000 5.925 20 V HA -0.439 3.683 4.120 0.004 0.000 0.321 20 V C -1.693 174.405 176.094 0.006 0.000 0.499 20 V CA 0.692 62.995 62.300 0.005 0.000 0.667 20 V CB -1.485 30.341 31.823 0.004 0.000 0.336 20 V HN 0.749 8.943 8.190 0.007 0.000 1.132 21 L N -0.474 120.752 121.223 0.005 0.000 2.427 21 L HA 0.537 4.883 4.340 0.010 0.000 0.264 21 L C -1.381 175.488 176.870 -0.002 0.000 0.989 21 L CA -0.360 54.484 54.840 0.006 0.000 0.865 21 L CB 0.887 42.952 42.059 0.009 0.000 1.209 21 L HN -0.292 7.941 8.230 0.003 0.000 0.430 22 Q N 4.472 124.272 119.800 0.000 0.000 2.685 22 Q HA 0.175 4.505 4.340 -0.017 0.000 0.301 22 Q C -2.039 173.962 176.000 0.002 0.000 0.924 22 Q CA -0.857 54.942 55.803 -0.007 0.000 0.755 22 Q CB 4.188 32.921 28.738 -0.008 0.000 1.470 22 Q HN 0.011 8.286 8.270 0.007 0.000 0.434 23 M N -1.137 118.461 119.600 -0.004 0.000 2.819 23 M HA 0.517 5.124 4.480 0.023 -0.113 0.300 23 M C -0.480 175.825 176.300 0.008 0.000 1.237 23 M CA -1.081 54.222 55.300 0.005 0.000 0.813 23 M CB 2.897 35.489 32.600 -0.012 0.000 1.755 23 M HN 0.153 8.434 8.290 -0.015 0.000 0.484 24 G N -1.416 107.394 108.800 0.017 0.000 2.892 24 G HA2 -0.198 3.774 3.960 0.020 0.000 0.686 24 G HA3 -0.198 3.765 3.960 0.004 0.000 0.686 24 G C 0.309 175.225 174.900 0.026 0.000 1.244 24 G CA 0.256 45.366 45.100 0.017 0.000 0.947 24 G HN 0.083 8.386 8.290 0.022 0.000 0.584 25 G N 0.966 109.785 108.800 0.033 0.000 2.273 25 G HA2 -0.324 3.655 3.960 0.032 0.000 0.280 25 G HA3 -0.324 3.648 3.960 0.020 0.000 0.280 25 G C -0.488 174.436 174.900 0.040 0.000 1.047 25 G CA 0.498 45.617 45.100 0.031 0.000 0.869 25 G HN 0.267 8.577 8.290 0.033 0.000 0.502 26 V N -4.668 115.287 119.914 0.069 0.000 2.834 26 V HA 0.298 4.441 4.120 0.038 0.000 0.313 26 V C -1.462 174.670 176.094 0.063 0.000 1.060 26 V CA -2.031 60.312 62.300 0.072 0.000 0.989 26 V CB 1.531 33.427 31.823 0.123 0.000 1.041 26 V HN -0.628 7.615 8.190 0.088 0.000 0.459 27 L N -3.168 118.050 121.223 -0.009 0.000 2.283 27 L HA 0.645 5.139 4.340 -0.024 -0.168 0.259 27 L C 0.023 176.769 176.870 -0.207 0.000 1.027 27 L CA -2.754 52.048 54.840 -0.063 0.000 0.828 27 L CB 2.035 44.068 42.059 -0.044 0.000 1.380 27 L HN -0.568 7.650 8.230 -0.021 0.000 0.425 28 C N 2.244 121.398 119.300 -0.243 0.000 2.648 28 C HA 0.126 4.200 4.460 -0.644 0.000 0.406 28 C C 0.128 174.981 174.990 -0.228 0.000 1.406 28 C CA -0.660 58.150 59.018 -0.347 0.000 1.610 28 C CB -0.250 27.355 27.740 -0.225 0.000 2.451 28 C HN 0.147 8.174 8.230 -0.153 0.111 0.608 29 P HA -0.092 4.259 4.420 -0.115 0.000 0.239 29 P C -0.834 176.399 177.300 -0.112 0.000 1.184 29 P CA 0.426 63.438 63.100 -0.147 0.000 0.760 29 P CB -0.009 31.609 31.700 -0.136 0.000 0.884 30 R N -0.240 120.188 120.500 -0.120 0.000 2.641 30 R HA 0.212 4.504 4.340 -0.079 0.000 0.269 30 R C -1.889 174.372 176.300 -0.065 0.000 1.074 30 R CA -2.601 53.448 56.100 -0.085 0.000 1.133 30 R CB -0.826 29.427 30.300 -0.079 0.000 1.029 30 R HN -0.155 7.923 8.270 -0.157 0.099 0.488 31 P HA 0.038 4.435 4.420 -0.038 0.000 0.271 31 P C 0.901 178.181 177.300 -0.034 0.000 1.220 31 P CA 0.254 63.330 63.100 -0.039 0.000 0.768 31 P CB 0.346 32.026 31.700 -0.034 0.000 0.848 32 G N 4.018 112.800 108.800 -0.030 0.000 2.990 32 G HA2 -0.392 3.555 3.960 -0.021 0.000 0.225 32 G HA3 -0.392 3.555 3.960 -0.021 0.000 0.225 32 G C -0.629 174.256 174.900 -0.026 0.000 1.304 32 G CA 0.427 45.512 45.100 -0.024 0.000 0.816 32 G HN 0.497 8.769 8.290 -0.030 0.000 0.528 33 C N 6.088 125.369 119.300 -0.031 0.000 2.667 33 C HA -0.041 4.406 4.460 -0.023 0.000 0.385 33 C C 0.726 175.690 174.990 -0.043 0.000 1.299 33 C CA 0.243 59.241 59.018 -0.032 0.000 1.554 33 C CB -1.916 25.803 27.740 -0.034 0.000 2.275 33 C HN -0.155 7.982 8.230 -0.034 0.073 0.588 34 G N 7.447 116.227 108.800 -0.032 0.000 4.420 34 G HA2 0.096 4.028 3.960 -0.047 0.000 0.299 34 G HA3 0.096 4.040 3.960 -0.026 0.000 0.299 34 G C -1.839 173.044 174.900 -0.027 0.000 1.343 34 G CA -0.801 44.279 45.100 -0.034 0.000 1.272 34 G HN 0.058 8.334 8.290 -0.023 0.000 0.610 35 A N 1.163 123.963 122.820 -0.034 0.000 2.489 35 A HA 0.002 4.323 4.320 0.002 0.000 0.289 35 A C 0.090 177.672 177.584 -0.003 0.000 1.216 35 A CA -0.069 51.962 52.037 -0.011 0.000 0.883 35 A CB -0.358 18.641 19.000 -0.001 0.000 1.110 35 A HN -0.637 7.415 8.150 -0.051 0.067 0.523 36 G N 2.561 111.367 108.800 0.010 0.000 3.591 36 G HA2 0.074 4.045 3.960 0.018 0.000 0.282 36 G HA3 0.074 4.042 3.960 0.012 0.000 0.282 36 G C -1.551 173.373 174.900 0.040 0.000 1.238 36 G CA -0.512 44.600 45.100 0.020 0.000 0.993 36 G HN -0.059 8.237 8.290 0.009 0.000 0.542 37 L N -2.137 119.121 121.223 0.058 0.000 2.410 37 L HA -0.002 4.364 4.340 0.044 0.000 0.273 37 L C 0.257 177.174 176.870 0.079 0.000 1.144 37 L CA -0.050 54.828 54.840 0.063 0.000 0.863 37 L CB 0.202 42.303 42.059 0.069 0.000 1.140 37 L HN -0.890 7.283 8.230 0.061 0.093 0.463 38 L N 5.173 126.427 121.223 0.052 0.000 2.597 38 L HA 0.091 4.464 4.340 0.055 0.000 0.271 38 L C -0.756 176.138 176.870 0.039 0.000 1.157 38 L CA -1.542 53.325 54.840 0.045 0.000 0.928 38 L CB -0.080 41.994 42.059 0.024 0.000 1.216 38 L HN 0.068 8.322 8.230 0.038 0.000 0.481 39 P HA 0.076 4.488 4.420 -0.014 0.000 0.271 39 P C -0.753 176.528 177.300 -0.032 0.000 1.218 39 P CA -0.901 62.195 63.100 -0.007 0.000 0.780 39 P CB 0.807 32.485 31.700 -0.036 0.000 0.901 40 E N 0.087 120.255 120.200 -0.054 0.000 2.461 40 E HA -0.113 4.217 4.350 -0.033 0.000 0.263 40 E C -0.295 176.275 176.600 -0.049 0.000 1.143 40 E CA -0.205 56.167 56.400 -0.047 0.000 0.994 40 E CB -0.339 29.329 29.700 -0.054 0.000 0.973 40 E HN 0.136 8.454 8.360 -0.069 0.000 0.457 41 P HA -0.092 4.305 4.420 -0.039 0.000 0.244 41 P C -1.768 175.501 177.300 -0.052 0.000 1.211 41 P CA 0.531 63.607 63.100 -0.042 0.000 0.760 41 P CB 0.136 31.816 31.700 -0.034 0.000 0.961 42 D N -1.050 119.315 120.400 -0.058 0.000 2.575 42 D HA 0.219 4.819 4.640 -0.066 0.000 0.250 42 D C -0.370 175.889 176.300 -0.069 0.000 1.279 42 D CA -0.349 53.614 54.000 -0.062 0.000 0.925 42 D CB 2.291 43.061 40.800 -0.051 0.000 1.261 42 D HN -0.439 7.766 8.370 -0.059 0.130 0.567 43 Q N 4.087 123.840 119.800 -0.078 0.000 2.508 43 Q HA -0.280 3.982 4.340 -0.130 0.000 0.214 43 Q C 1.039 177.040 176.000 0.002 0.000 0.979 43 Q CA 1.625 57.373 55.803 -0.090 0.000 0.911 43 Q CB -0.622 28.044 28.738 -0.121 0.000 0.969 43 Q HN 0.532 8.755 8.270 -0.080 0.000 0.504 44 R N -2.234 118.275 120.500 0.016 0.000 2.159 44 R HA -0.342 4.080 4.340 0.137 0.000 0.252 44 R C 0.633 177.035 176.300 0.170 0.000 1.144 44 R CA 2.630 58.786 56.100 0.093 0.000 0.961 44 R CB 0.050 30.361 30.300 0.019 0.000 0.877 44 R HN 0.013 8.176 8.270 -0.026 0.091 0.444 45 K N -3.070 117.350 120.400 0.034 0.000 2.690 45 K HA 0.142 4.412 4.320 -0.083 0.000 0.264 45 K C -1.809 174.709 176.600 -0.137 0.000 1.040 45 K CA 0.005 56.248 56.287 -0.073 0.000 0.946 45 K CB 2.082 34.505 32.500 -0.128 0.000 1.268 45 K HN -0.801 7.438 8.250 -0.013 0.004 0.473 46 V N 8.359 128.138 119.914 -0.225 0.000 2.443 46 V HA 0.255 4.235 4.120 -0.232 0.000 0.293 46 V C -1.527 174.371 176.094 -0.327 0.000 1.021 46 V CA -1.099 60.985 62.300 -0.360 0.000 0.848 46 V CB 3.023 34.441 31.823 -0.675 0.000 0.998 46 V HN 0.367 8.441 8.190 -0.194 0.000 0.424 47 T N 7.727 122.214 114.554 -0.112 0.000 2.767 47 T HA 0.299 4.701 4.350 0.086 0.000 0.284 47 T C -0.177 174.645 174.700 0.203 0.000 0.973 47 T CA -0.083 62.045 62.100 0.047 0.000 0.996 47 T CB 1.642 70.513 68.868 0.005 0.000 0.927 47 T HN 0.299 8.478 8.240 -0.101 0.000 0.456 48 C N 5.952 125.485 119.300 0.387 0.000 2.466 48 C HA -0.253 4.456 4.460 0.415 0.000 0.283 48 C C 1.427 176.505 174.990 0.148 0.000 1.472 48 C CA 1.079 60.290 59.018 0.321 0.000 1.765 48 C CB -1.169 26.678 27.740 0.179 0.000 1.724 48 C HN 0.805 9.292 8.230 0.427 0.000 0.560 49 E N 1.465 121.733 120.200 0.114 0.000 2.110 49 E HA -0.490 3.895 4.350 0.059 0.000 0.225 49 E C 1.960 178.592 176.600 0.054 0.000 1.063 49 E CA 3.211 59.650 56.400 0.065 0.000 0.906 49 E CB -0.315 29.411 29.700 0.043 0.000 0.795 49 E HN 0.113 8.464 8.360 0.128 0.086 0.479 50 G N -2.362 106.469 108.800 0.052 0.000 5.431 50 G HA2 -0.385 3.599 3.960 0.039 0.000 0.322 50 G HA3 -0.385 3.602 3.960 0.045 0.000 0.322 50 G C 0.178 175.093 174.900 0.026 0.000 1.370 50 G CA 1.000 46.124 45.100 0.041 0.000 0.963 50 G HN -0.277 8.045 8.290 0.053 0.000 0.797 51 G N 1.276 110.090 108.800 0.023 0.000 4.137 51 G HA2 -0.123 3.846 3.960 0.014 0.000 0.194 51 G HA3 -0.123 3.845 3.960 0.014 0.000 0.194 51 G C -0.363 174.545 174.900 0.014 0.000 0.891 51 G CA 0.411 45.520 45.100 0.016 0.000 0.946 51 G HN 0.174 8.452 8.290 0.027 0.028 0.332 52 N N 1.412 120.121 118.700 0.014 0.000 2.263 52 N HA 0.062 4.807 4.740 0.009 0.000 0.239 52 N C 1.318 176.835 175.510 0.012 0.000 1.317 52 N CA 0.558 53.614 53.050 0.011 0.000 0.909 52 N CB 0.852 39.345 38.487 0.009 0.000 1.171 52 N HN -0.290 8.099 8.380 0.016 0.000 0.492 53 G N -0.552 108.253 108.800 0.008 0.000 3.392 53 G HA2 -0.007 3.959 3.960 0.010 0.000 0.247 53 G HA3 -0.007 3.956 3.960 0.006 0.000 0.247 53 G C -0.347 174.558 174.900 0.008 0.000 1.161 53 G CA 0.354 45.459 45.100 0.008 0.000 1.739 53 G HN 0.339 8.633 8.290 0.007 0.000 0.619 54 L N -0.219 121.011 121.223 0.012 0.000 2.577 54 L HA 0.238 4.581 4.340 0.004 0.000 0.225 54 L C 0.463 177.344 176.870 0.019 0.000 1.053 54 L CA -0.262 54.584 54.840 0.010 0.000 0.866 54 L CB 0.987 43.050 42.059 0.007 0.000 1.132 54 L HN -0.340 7.781 8.230 0.015 0.118 0.486 55 G N -1.140 107.677 108.800 0.029 0.000 2.093 55 G HA2 -0.296 3.769 3.960 0.060 0.000 0.250 55 G HA3 -0.296 3.689 3.960 0.042 0.000 0.250 55 G C -0.259 174.669 174.900 0.046 0.000 1.056 55 G CA 1.218 46.345 45.100 0.045 0.000 0.916 55 G HN -0.673 7.633 8.290 0.027 0.000 0.421 56 C N 3.913 123.252 119.300 0.066 0.000 2.507 56 C HA 0.008 4.495 4.460 0.044 0.000 0.280 56 C C 0.637 175.685 174.990 0.096 0.000 1.345 56 C CA 0.702 59.762 59.018 0.070 0.000 1.736 56 C CB 0.166 27.951 27.740 0.076 0.000 2.060 56 C HN -0.024 8.256 8.230 0.085 0.000 0.498 57 G N -1.193 107.677 108.800 0.116 0.000 2.201 57 G HA2 -0.313 3.688 3.960 0.069 0.000 0.212 57 G HA3 -0.313 3.704 3.960 0.094 0.000 0.212 57 G C -1.045 173.947 174.900 0.153 0.000 0.994 57 G CA -0.155 45.008 45.100 0.105 0.000 0.644 57 G HN -0.050 8.313 8.290 0.121 0.000 0.508 58 F N 1.485 121.465 119.950 0.050 0.000 2.445 58 F HA 0.215 4.758 4.527 0.027 0.000 0.348 58 F C -1.547 174.337 175.800 0.140 0.000 1.125 58 F CA -2.173 55.864 58.000 0.061 0.000 0.983 58 F CB 1.449 40.482 39.000 0.055 0.000 1.198 58 F HN -0.509 7.904 8.300 0.291 0.062 0.436 59 A N 7.728 130.369 122.820 -0.298 0.000 2.466 59 A HA 0.225 4.760 4.320 0.143 -0.129 0.238 59 A C -1.356 176.301 177.584 0.123 0.000 1.074 59 A CA -0.127 51.845 52.037 -0.108 0.000 0.774 59 A CB 1.021 19.823 19.000 -0.330 0.000 1.015 59 A HN 0.336 8.165 8.150 -0.535 0.000 0.498 60 F N -3.034 116.991 119.950 0.125 0.000 2.679 60 F HA 0.395 5.193 4.527 0.304 -0.089 0.341 60 F C -1.682 174.210 175.800 0.153 0.000 1.095 60 F CA -3.899 54.223 58.000 0.203 0.000 1.004 60 F CB 1.741 40.827 39.000 0.143 0.000 1.388 60 F HN -0.200 7.938 8.300 -0.270 0.000 0.505 61 C N 2.349 121.693 119.300 0.073 0.000 2.223 61 C HA 0.295 4.611 4.460 -0.240 0.000 0.324 61 C C 0.691 175.663 174.990 -0.030 0.000 1.196 61 C CA -1.417 57.499 59.018 -0.170 0.000 1.628 61 C CB -0.128 27.377 27.740 -0.392 0.000 2.229 61 C HN 0.623 8.958 8.230 0.175 0.000 0.486 62 R N 7.838 128.273 120.500 -0.107 0.000 2.152 62 R HA -0.374 4.044 4.340 0.132 0.000 0.232 62 R C 0.903 177.206 176.300 0.005 0.000 1.117 62 R CA 3.375 59.468 56.100 -0.011 0.000 0.981 62 R CB -0.175 30.077 30.300 -0.081 0.000 0.870 62 R HN 0.527 8.671 8.270 -0.210 0.000 0.451 63 E N -2.765 117.415 120.200 -0.033 0.000 2.031 63 E HA -0.214 4.120 4.350 -0.026 0.000 0.193 63 E C 0.260 176.864 176.600 0.006 0.000 0.994 63 E CA 2.788 59.176 56.400 -0.021 0.000 0.800 63 E CB 0.231 29.914 29.700 -0.028 0.000 0.752 63 E HN -0.138 8.149 8.360 -0.069 0.032 0.447 64 C N -6.332 112.977 119.300 0.014 0.000 2.974 64 C HA 0.242 4.720 4.460 0.029 0.000 0.282 64 C C 0.495 175.504 174.990 0.033 0.000 1.292 64 C CA -2.451 56.584 59.018 0.028 0.000 1.710 64 C CB 0.244 28.018 27.740 0.058 0.000 2.036 64 C HN -0.671 7.553 8.230 -0.011 0.000 0.629 65 K N -3.450 116.992 120.400 0.070 0.000 2.948 65 K HA -0.440 4.107 4.320 0.291 -0.053 0.253 65 K C -1.132 175.531 176.600 0.105 0.000 0.970 65 K CA 1.662 58.037 56.287 0.146 0.000 0.716 65 K CB -3.462 29.092 32.500 0.091 0.000 1.249 65 K HN 0.334 8.493 8.250 0.059 0.127 0.483 66 E N -1.936 118.304 120.200 0.066 0.000 2.412 66 E HA 0.146 4.511 4.350 0.025 0.000 0.255 66 E C -1.415 175.221 176.600 0.060 0.000 0.933 66 E CA -2.385 54.028 56.400 0.022 0.000 0.823 66 E CB 3.964 33.647 29.700 -0.028 0.000 1.352 66 E HN -0.765 7.579 8.360 0.025 0.032 0.406 67 A N 0.143 123.000 122.820 0.061 0.000 2.566 67 A HA -0.193 4.359 4.320 0.386 0.000 0.245 67 A C -0.061 177.619 177.584 0.161 0.000 1.056 67 A CA 0.665 52.823 52.037 0.201 0.000 0.757 67 A CB -0.062 18.989 19.000 0.084 0.000 0.979 67 A HN 0.311 8.473 8.150 0.020 0.000 0.508 68 Y N 7.142 127.602 120.300 0.267 0.000 2.804 68 Y HA -0.255 4.226 4.550 -0.115 0.000 0.338 68 Y C -0.827 175.146 175.900 0.121 0.000 1.252 68 Y CA 1.340 59.471 58.100 0.050 0.000 1.576 68 Y CB -0.077 38.348 38.460 -0.058 0.000 1.223 68 Y HN -0.418 8.343 8.280 0.801 0.000 0.536 69 H N 3.393 122.496 119.070 0.055 0.000 2.499 69 H HA 0.258 4.935 4.556 0.202 0.000 0.340 69 H C -0.781 174.606 175.328 0.098 0.000 1.148 69 H CA -1.561 54.551 56.048 0.107 0.000 1.215 69 H CB 1.971 31.752 29.762 0.032 0.000 1.529 69 H HN -0.112 7.868 8.280 -0.500 0.000 0.510 70 E N 2.491 122.862 120.200 0.285 0.000 2.416 70 E HA -0.021 4.483 4.350 0.257 0.000 0.189 70 E C -0.755 175.889 176.600 0.072 0.000 1.091 70 E CA 0.135 56.651 56.400 0.194 0.000 0.889 70 E CB -0.241 29.553 29.700 0.157 0.000 1.015 70 E HN 0.519 9.042 8.360 0.272 0.000 0.479 71 G N 0.331 109.110 108.800 -0.035 0.000 3.387 71 G HA2 0.107 4.031 3.960 -0.060 0.000 0.194 71 G HA3 0.107 3.977 3.960 -0.149 0.000 0.194 71 G C -1.400 173.328 174.900 -0.286 0.000 1.417 71 G CA -0.012 45.005 45.100 -0.139 0.000 0.777 71 G HN -0.007 8.139 8.290 -0.027 0.127 0.721 72 E N -0.656 119.293 120.200 -0.419 0.000 2.393 72 E HA 0.213 4.351 4.350 -0.353 0.000 0.273 72 E C -1.729 174.584 176.600 -0.479 0.000 0.918 72 E CA -1.477 54.697 56.400 -0.377 0.000 0.773 72 E CB 1.853 31.471 29.700 -0.136 0.000 1.275 72 E HN -0.278 7.858 8.360 -0.374 0.000 0.451 73 C N -0.201 118.965 119.300 -0.222 0.000 2.610 73 C HA 0.024 4.568 4.460 0.139 0.000 0.285 73 C C 1.098 176.081 174.990 -0.010 0.000 1.267 73 C CA 0.933 59.950 59.018 -0.002 0.000 1.716 73 C CB -0.487 27.303 27.740 0.083 0.000 2.117 73 C HN 0.433 8.586 8.230 -0.127 0.000 0.481 74 S N 0.101 115.799 115.700 -0.003 0.000 2.438 74 S HA 0.034 4.512 4.470 0.014 0.000 0.220 74 S C -0.898 173.703 174.600 0.003 0.000 1.045 74 S CA 0.725 58.931 58.200 0.011 0.000 0.940 74 S CB 0.743 63.962 63.200 0.031 0.000 0.863 74 S HN -0.120 8.189 8.310 -0.001 0.000 0.539 75 A N -0.109 122.720 122.820 0.015 0.000 2.594 75 A HA 0.157 4.477 4.320 -0.000 0.000 0.295 75 A C -1.843 175.770 177.584 0.048 0.000 1.071 75 A CA -0.733 51.316 52.037 0.021 0.000 0.685 75 A CB 2.143 21.159 19.000 0.027 0.000 1.285 75 A HN -0.453 7.713 8.150 0.027 0.000 0.405 76 V N -0.531 119.408 119.914 0.041 0.000 3.566 76 V HA -0.103 4.058 4.120 0.069 0.000 0.301 76 V C -0.811 175.382 176.094 0.164 0.000 1.105 76 V CA 0.711 63.056 62.300 0.076 0.000 1.142 76 V CB 0.792 32.641 31.823 0.044 0.000 1.107 76 V HN 0.241 8.516 8.190 0.019 -0.073 0.481 77 F N 2.442 122.391 119.950 -0.002 0.000 2.613 77 F HA 0.303 4.844 4.527 0.024 0.000 0.342 77 F C -0.642 175.169 175.800 0.017 0.000 1.066 77 F CA -0.599 57.409 58.000 0.013 0.000 1.002 77 F CB 1.719 40.725 39.000 0.010 0.000 1.319 77 F HN -0.177 8.262 8.300 0.232 0.000 0.495 78 E N 0.700 120.696 120.200 -0.340 0.000 2.390 78 E HA 0.240 4.588 4.350 -0.003 0.000 0.280 78 E C -1.576 174.917 176.600 -0.178 0.000 0.992 78 E CA -0.765 55.538 56.400 -0.162 0.000 0.790 78 E CB 2.627 32.233 29.700 -0.157 0.000 1.248 78 E HN 0.250 7.869 8.360 -1.235 0.000 0.447 79 A N 3.645 126.449 122.820 -0.027 0.000 1.908 79 A HA -0.107 4.257 4.320 0.073 0.000 0.218 79 A C 0.693 178.251 177.584 -0.042 0.000 1.181 79 A CA 1.285 53.327 52.037 0.009 0.000 0.627 79 A CB 0.063 19.079 19.000 0.026 0.000 0.818 79 A HN 0.604 8.753 8.150 -0.003 0.000 0.445 80 S N 0.000 115.657 115.700 -0.072 0.000 2.498 80 S HA 0.000 4.444 4.470 -0.044 0.000 0.327 80 S CA 0.000 58.157 58.200 -0.072 0.000 1.107 80 S CB 0.000 63.159 63.200 -0.068 0.000 0.593 80 S HN 0.000 8.476 8.310 -0.068 -0.207 0.517