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 2ehe_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPCY DNTFANTCAE CQQLIGHDSR ELFYEDRHFH EGCFRCCRCQ DATA SEQUENCE RSLADEPFTC QDSELLCNDC YCSAFSSGPS SG 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 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N -0.615 115.087 115.700 0.004 0.000 2.806 2 S HA 0.412 4.884 4.470 0.003 0.000 0.315 2 S C -0.514 174.089 174.600 0.004 0.000 1.127 2 S CA -0.416 57.786 58.200 0.004 0.000 0.918 2 S CB 1.526 64.728 63.200 0.003 0.000 1.240 2 S HN 0.131 8.444 8.310 0.004 0.000 0.552 3 S N -1.069 114.633 115.700 0.004 0.000 2.685 3 S HA 0.183 4.656 4.470 0.005 0.000 0.282 3 S C -0.046 174.557 174.600 0.004 0.000 1.159 3 S CA 0.102 58.305 58.200 0.004 0.000 0.833 3 S CB 1.013 64.216 63.200 0.004 0.000 1.151 3 S HN -0.067 8.245 8.310 0.003 0.000 0.485 4 G N 2.321 111.124 108.800 0.005 0.000 2.149 4 G HA2 -0.175 3.788 3.960 0.005 0.000 0.235 4 G HA3 -0.175 3.787 3.960 0.004 0.000 0.235 4 G C -0.677 174.227 174.900 0.005 0.000 1.018 4 G CA -0.003 45.100 45.100 0.005 0.000 0.728 4 G HN 0.226 8.519 8.290 0.005 0.000 0.508 5 S N -0.380 115.324 115.700 0.006 0.000 2.670 5 S HA -0.173 4.301 4.470 0.006 0.000 0.308 5 S C 0.777 175.381 174.600 0.008 0.000 1.232 5 S CA 0.320 58.524 58.200 0.007 0.000 1.126 5 S CB 0.514 63.719 63.200 0.008 0.000 0.897 5 S HN -0.214 8.100 8.310 0.006 0.000 0.508 6 S N 6.999 122.704 115.700 0.007 0.000 2.634 6 S HA 0.010 4.486 4.470 0.009 0.000 0.254 6 S C 0.088 174.696 174.600 0.013 0.000 1.299 6 S CA 0.359 58.564 58.200 0.009 0.000 0.974 6 S CB 0.787 63.990 63.200 0.006 0.000 1.001 6 S HN -0.018 8.296 8.310 0.006 0.000 0.584 7 G N 0.001 108.811 108.800 0.017 0.000 2.528 7 G HA2 0.196 4.170 3.960 0.024 0.000 0.289 7 G HA3 0.196 4.174 3.960 0.031 0.000 0.289 7 G C -1.884 173.033 174.900 0.028 0.000 1.192 7 G CA -1.099 44.016 45.100 0.025 0.000 0.921 7 G HN 0.043 8.342 8.290 0.015 0.000 0.512 8 P HA 0.138 4.577 4.420 0.030 0.000 0.306 8 P C -1.283 176.053 177.300 0.061 0.000 1.301 8 P CA -0.455 62.673 63.100 0.046 0.000 0.744 8 P CB 0.704 32.438 31.700 0.057 0.000 1.400 9 C N -4.500 114.846 119.300 0.076 0.000 3.284 9 C HA 0.213 4.757 4.460 0.139 0.000 0.348 9 C C -1.857 173.223 174.990 0.150 0.000 1.448 9 C CA -1.457 57.594 59.018 0.055 0.000 1.223 9 C CB 1.780 29.457 27.740 -0.105 0.000 1.588 9 C HN -0.134 8.141 8.230 0.075 0.000 0.451 10 Y N -0.299 120.004 120.300 0.006 0.000 2.426 10 Y HA 0.263 4.817 4.550 0.007 0.000 0.325 10 Y C -1.443 174.463 175.900 0.009 0.000 0.989 10 Y CA -1.212 56.892 58.100 0.007 0.000 1.284 10 Y CB 0.206 38.670 38.460 0.007 0.000 1.104 10 Y HN -0.103 7.743 8.280 -0.723 0.000 0.481 11 D N 3.101 123.525 120.400 0.040 0.000 2.269 11 D HA 0.114 4.737 4.640 -0.028 0.000 0.244 11 D C 0.003 176.334 176.300 0.052 0.000 0.992 11 D CA -0.689 53.314 54.000 0.006 0.000 0.894 11 D CB 2.543 43.331 40.800 -0.019 0.000 1.248 11 D HN 0.313 8.722 8.370 0.066 0.000 0.468 12 N N 1.735 120.465 118.700 0.049 0.000 3.012 12 N HA 0.213 5.003 4.740 0.085 0.000 0.270 12 N C -0.695 174.866 175.510 0.086 0.000 1.469 12 N CA -0.400 52.695 53.050 0.075 0.000 0.928 12 N CB 0.343 38.873 38.487 0.071 0.000 1.219 12 N HN 0.154 8.552 8.380 0.030 0.000 0.492 13 T N 3.305 117.901 114.554 0.070 0.000 2.782 13 T HA 0.039 4.434 4.350 0.076 0.000 0.298 13 T C -0.247 174.510 174.700 0.094 0.000 0.944 13 T CA 0.149 62.289 62.100 0.065 0.000 1.001 13 T CB -0.081 68.796 68.868 0.015 0.000 0.932 13 T HN 0.152 8.424 8.240 0.052 0.000 0.524 14 F N 9.121 129.060 119.950 -0.018 0.000 2.606 14 F HA -0.021 4.488 4.527 -0.029 0.000 0.347 14 F C -1.673 174.112 175.800 -0.025 0.000 1.207 14 F CA -0.634 57.352 58.000 -0.022 0.000 1.306 14 F CB -0.383 38.608 39.000 -0.015 0.000 1.657 14 F HN 0.377 8.823 8.300 0.243 0.000 0.606 15 A N 2.950 125.665 122.820 -0.174 0.000 2.530 15 A HA 0.159 4.359 4.320 -0.200 0.000 0.297 15 A C -2.026 175.448 177.584 -0.184 0.000 1.059 15 A CA -0.233 51.714 52.037 -0.151 0.000 0.782 15 A CB 2.121 21.108 19.000 -0.022 0.000 1.301 15 A HN -0.742 7.252 8.150 -0.176 0.051 0.394 16 N N 2.698 121.267 118.700 -0.220 0.000 2.412 16 N HA -0.125 4.390 4.740 -0.375 0.000 0.258 16 N C -1.655 173.746 175.510 -0.182 0.000 1.236 16 N CA 0.625 53.512 53.050 -0.271 0.000 0.882 16 N CB 0.934 39.280 38.487 -0.236 0.000 1.066 16 N HN 0.205 8.460 8.380 -0.208 0.000 0.465 17 T N 4.170 118.598 114.554 -0.210 0.000 2.842 17 T HA 0.127 4.517 4.350 -0.077 -0.085 0.308 17 T C -0.714 173.866 174.700 -0.200 0.000 1.041 17 T CA -0.344 61.673 62.100 -0.138 0.000 0.964 17 T CB 0.670 69.482 68.868 -0.093 0.000 0.972 17 T HN 0.019 8.093 8.240 -0.276 0.000 0.460 18 C N 7.880 127.051 119.300 -0.216 0.000 2.155 18 C HA -0.446 3.874 4.460 -0.486 -0.152 0.392 18 C C 0.797 175.625 174.990 -0.270 0.000 1.524 18 C CA 0.863 59.699 59.018 -0.305 0.000 1.479 18 C CB 0.803 28.485 27.740 -0.097 0.000 2.559 18 C HN 0.705 8.766 8.230 -0.166 0.069 0.581 19 A N 7.325 129.792 122.820 -0.589 0.000 2.259 19 A HA -0.038 4.173 4.320 -0.182 0.000 0.208 19 A C -0.321 177.299 177.584 0.060 0.000 1.201 19 A CA 1.722 53.565 52.037 -0.324 0.000 0.824 19 A CB -0.259 18.463 19.000 -0.464 0.000 0.838 19 A HN 0.361 7.800 8.150 -1.185 0.000 0.485 20 E N -0.730 119.563 120.200 0.155 0.000 2.290 20 E HA 0.002 4.498 4.350 0.242 0.000 0.195 20 E C 0.590 177.275 176.600 0.142 0.000 0.938 20 E CA 0.527 57.078 56.400 0.252 0.000 1.018 20 E CB 0.984 30.910 29.700 0.377 0.000 1.042 20 E HN -0.201 8.078 8.360 0.051 0.111 0.483 21 C N -1.786 117.603 119.300 0.149 0.000 2.697 21 C HA 0.407 4.916 4.460 0.081 0.000 0.267 21 C C 0.473 175.508 174.990 0.076 0.000 1.278 21 C CA -0.975 58.107 59.018 0.107 0.000 1.708 21 C CB 1.124 28.937 27.740 0.121 0.000 1.860 21 C HN -0.432 7.918 8.230 0.199 0.000 0.589 22 Q N -1.316 118.520 119.800 0.059 0.000 2.475 22 Q HA -0.416 4.089 4.340 -0.008 -0.169 0.280 22 Q C -1.484 174.540 176.000 0.041 0.000 1.234 22 Q CA 1.274 57.092 55.803 0.024 0.000 0.873 22 Q CB -2.939 25.809 28.738 0.017 0.000 1.256 22 Q HN 0.010 8.250 8.270 0.059 0.066 0.475 23 Q N -3.317 116.543 119.800 0.099 0.000 2.345 23 Q HA 0.164 4.544 4.340 0.067 0.000 0.268 23 Q C -1.165 174.938 176.000 0.172 0.000 1.054 23 Q CA -1.754 54.126 55.803 0.127 0.000 0.835 23 Q CB 2.844 31.658 28.738 0.127 0.000 1.339 23 Q HN -0.572 7.769 8.270 0.137 0.011 0.447 24 L N 0.946 122.236 121.223 0.112 0.000 2.472 24 L HA 0.164 4.719 4.340 0.029 -0.197 0.273 24 L C 0.426 177.429 176.870 0.222 0.000 1.254 24 L CA 1.548 56.446 54.840 0.096 0.000 0.823 24 L CB 0.581 42.684 42.059 0.073 0.000 1.096 24 L HN 0.404 8.681 8.230 0.078 0.000 0.521 25 I N -3.032 117.620 120.570 0.137 0.000 2.533 25 I HA 0.275 4.710 4.170 0.442 0.000 0.290 25 I C -0.483 175.714 176.117 0.133 0.000 1.056 25 I CA -0.713 60.703 61.300 0.194 0.000 1.057 25 I CB 2.253 40.250 38.000 -0.004 0.000 1.240 25 I HN -0.011 8.230 8.210 0.052 0.000 0.423 26 G N 4.249 113.151 108.800 0.169 0.000 3.272 26 G HA2 -0.187 3.824 3.960 0.086 0.000 0.219 26 G HA3 -0.187 3.821 3.960 0.081 0.000 0.219 26 G C -1.037 173.926 174.900 0.105 0.000 0.952 26 G CA -0.186 44.979 45.100 0.108 0.000 0.833 26 G HN 0.205 8.637 8.290 0.236 0.000 0.608 27 H N 3.523 122.633 119.070 0.067 0.000 3.216 27 H HA -0.063 4.513 4.556 0.034 0.000 0.263 27 H C -0.577 174.773 175.328 0.037 0.000 1.601 27 H CA -0.399 55.673 56.048 0.040 0.000 1.509 27 H CB -0.703 29.072 29.762 0.022 0.000 1.759 27 H HN -0.211 8.232 8.280 0.271 0.000 0.533 28 D N 1.065 121.477 120.400 0.020 0.000 2.739 28 D HA -0.343 4.309 4.640 0.019 0.000 0.230 28 D C -1.765 174.589 176.300 0.090 0.000 1.167 28 D CA 1.442 55.466 54.000 0.040 0.000 0.640 28 D CB -0.525 40.289 40.800 0.024 0.000 1.045 28 D HN -0.100 8.213 8.370 -0.053 0.025 0.421 29 S N -2.534 113.235 115.700 0.114 0.000 2.536 29 S HA 0.081 4.615 4.470 0.106 0.000 0.298 29 S C -1.060 173.610 174.600 0.117 0.000 1.083 29 S CA -0.615 57.662 58.200 0.129 0.000 0.995 29 S CB 1.913 65.223 63.200 0.183 0.000 1.058 29 S HN -0.563 7.800 8.310 0.117 0.017 0.488 30 R N 4.817 125.379 120.500 0.103 0.000 2.288 30 R HA 0.001 4.381 4.340 0.065 0.000 0.330 30 R C -0.698 175.653 176.300 0.085 0.000 1.069 30 R CA -0.593 55.555 56.100 0.079 0.000 0.941 30 R CB 0.467 30.805 30.300 0.062 0.000 0.998 30 R HN 0.534 8.865 8.270 0.102 0.000 0.452 31 E N 4.619 124.859 120.200 0.067 0.000 2.344 31 E HA -0.119 4.266 4.350 0.057 0.000 0.270 31 E C -0.290 176.318 176.600 0.013 0.000 1.021 31 E CA 0.786 57.217 56.400 0.051 0.000 0.887 31 E CB 0.707 30.440 29.700 0.055 0.000 0.997 31 E HN 0.286 8.682 8.360 0.059 0.000 0.429 32 L N 5.209 126.411 121.223 -0.036 0.000 3.030 32 L HA 0.158 4.420 4.340 -0.129 0.000 0.252 32 L C -0.667 176.096 176.870 -0.179 0.000 1.316 32 L CA -1.025 53.705 54.840 -0.184 0.000 0.975 32 L CB 0.435 42.227 42.059 -0.445 0.000 1.357 32 L HN 0.094 8.317 8.230 -0.012 0.000 0.534 33 F N 2.187 122.005 119.950 -0.220 0.000 2.593 33 F HA -0.225 4.066 4.527 -0.393 0.000 0.393 33 F C -1.784 173.937 175.800 -0.132 0.000 1.037 33 F CA 0.568 58.367 58.000 -0.336 0.000 1.195 33 F CB -0.202 38.479 39.000 -0.532 0.000 1.034 33 F HN -0.378 7.917 8.300 0.090 0.059 0.552 34 Y N 8.444 128.199 120.300 -0.909 0.000 2.675 34 Y HA 0.060 4.199 4.550 -0.685 0.000 0.328 34 Y C -0.878 174.515 175.900 -0.845 0.000 1.092 34 Y CA -1.400 56.273 58.100 -0.711 0.000 1.190 34 Y CB 2.516 40.884 38.460 -0.153 0.000 1.350 34 Y HN -0.402 7.653 8.280 -0.374 0.000 0.525 35 E N -0.343 119.400 120.200 -0.761 0.000 2.077 35 E HA -0.314 3.774 4.350 -0.437 0.000 0.193 35 E C 0.551 177.105 176.600 -0.077 0.000 0.989 35 E CA 2.487 58.641 56.400 -0.411 0.000 0.800 35 E CB -0.257 29.229 29.700 -0.357 0.000 0.746 35 E HN 0.321 7.780 8.360 -1.501 0.000 0.452 36 D N -0.500 119.991 120.400 0.151 0.000 2.087 36 D HA -0.145 4.586 4.640 0.152 0.000 0.201 36 D C 0.045 176.492 176.300 0.245 0.000 0.980 36 D CA 1.926 56.059 54.000 0.221 0.000 0.849 36 D CB 0.306 41.284 40.800 0.296 0.000 1.001 36 D HN 0.162 8.733 8.370 0.350 0.009 0.452 37 R N -5.054 115.690 120.500 0.407 0.000 2.762 37 R HA 0.235 4.764 4.340 0.314 0.000 0.271 37 R C -1.739 174.729 176.300 0.280 0.000 1.038 37 R CA -1.524 54.766 56.100 0.315 0.000 0.906 37 R CB 2.897 33.259 30.300 0.103 0.000 1.259 37 R HN -0.505 8.124 8.270 0.598 0.000 0.457 38 H N -0.622 118.306 119.070 -0.236 0.000 2.551 38 H HA 0.155 4.769 4.556 0.096 0.000 0.358 38 H C -1.213 173.676 175.328 -0.732 0.000 1.151 38 H CA -0.341 55.588 56.048 -0.199 0.000 1.374 38 H CB 1.540 31.224 29.762 -0.129 0.000 1.473 38 H HN 0.329 8.730 8.280 0.202 0.000 0.574 39 F N -4.814 115.154 119.950 0.029 0.000 2.713 39 F HA 0.166 4.648 4.527 -0.075 0.000 0.311 39 F C -1.349 174.388 175.800 -0.105 0.000 1.141 39 F CA -1.128 56.865 58.000 -0.012 0.000 0.939 39 F CB 4.327 43.464 39.000 0.228 0.000 1.325 39 F HN 0.184 8.571 8.300 0.144 0.000 0.453 40 H N 1.027 120.269 119.070 0.287 0.000 2.582 40 H HA 0.220 4.857 4.556 0.134 0.000 0.345 40 H C 1.188 176.619 175.328 0.173 0.000 1.104 40 H CA 0.288 56.440 56.048 0.174 0.000 1.390 40 H CB 1.354 31.194 29.762 0.130 0.000 1.461 40 H HN 0.286 8.739 8.280 0.288 0.000 0.551 41 E N 6.485 126.825 120.200 0.232 0.000 2.236 41 E HA -0.527 3.893 4.350 0.118 0.000 0.205 41 E C -0.291 176.419 176.600 0.182 0.000 1.028 41 E CA 3.361 59.858 56.400 0.160 0.000 0.827 41 E CB 0.149 29.919 29.700 0.117 0.000 0.735 41 E HN -0.405 8.091 8.360 0.227 0.000 0.470 42 G N -2.777 106.137 108.800 0.190 0.000 2.610 42 G HA2 -0.071 3.951 3.960 0.103 0.000 0.215 42 G HA3 -0.071 3.953 3.960 0.107 0.000 0.215 42 G C 0.899 175.888 174.900 0.149 0.000 1.243 42 G CA 0.710 45.892 45.100 0.137 0.000 0.847 42 G HN 0.007 8.390 8.290 0.226 0.042 0.560 43 C N 1.120 120.540 119.300 0.199 0.000 2.399 43 C HA -0.235 4.292 4.460 0.112 0.000 0.282 43 C C 2.107 177.173 174.990 0.125 0.000 1.227 43 C CA 1.675 60.806 59.018 0.188 0.000 1.827 43 C CB -1.566 26.364 27.740 0.316 0.000 2.068 43 C HN 0.064 8.432 8.230 0.231 0.000 0.500 44 F N 3.173 123.121 119.950 -0.003 0.000 2.783 44 F HA -0.065 4.264 4.527 -0.330 0.000 0.338 44 F C -2.110 173.564 175.800 -0.210 0.000 1.178 44 F CA -0.700 57.193 58.000 -0.177 0.000 1.343 44 F CB -1.199 37.723 39.000 -0.129 0.000 1.496 44 F HN 0.042 8.490 8.300 0.338 0.055 0.583 45 R N -0.936 119.406 120.500 -0.264 0.000 2.740 45 R HA 0.552 4.854 4.340 -0.267 -0.122 0.282 45 R C -1.289 174.814 176.300 -0.328 0.000 0.969 45 R CA -3.171 52.779 56.100 -0.251 0.000 0.918 45 R CB 1.654 31.892 30.300 -0.103 0.000 1.175 45 R HN -0.365 7.683 8.270 -0.210 0.096 0.464 46 C N 3.071 122.184 119.300 -0.312 0.000 2.275 46 C HA -0.331 3.909 4.460 -0.365 0.000 0.391 46 C C 0.912 175.782 174.990 -0.200 0.000 1.503 46 C CA 1.750 60.603 59.018 -0.274 0.000 1.502 46 C CB -0.565 27.068 27.740 -0.179 0.000 2.529 46 C HN 0.325 8.301 8.230 -0.280 0.085 0.588 47 C N 6.127 125.308 119.300 -0.199 0.000 2.449 47 C HA -0.101 4.285 4.460 -0.124 0.000 0.322 47 C C -0.264 174.672 174.990 -0.089 0.000 1.309 47 C CA 1.889 60.825 59.018 -0.137 0.000 1.657 47 C CB -0.492 27.165 27.740 -0.139 0.000 1.718 47 C HN 0.611 8.698 8.230 -0.237 0.000 0.596 48 R N -1.934 118.517 120.500 -0.083 0.000 2.302 48 R HA -0.009 4.306 4.340 -0.043 0.000 0.187 48 R C -0.546 175.728 176.300 -0.042 0.000 0.904 48 R CA 1.597 57.666 56.100 -0.051 0.000 1.105 48 R CB 0.883 31.159 30.300 -0.040 0.000 1.239 48 R HN 0.153 8.234 8.270 -0.102 0.128 0.620 49 C N -5.238 114.032 119.300 -0.049 0.000 3.385 49 C HA 0.487 4.930 4.460 -0.028 0.000 0.288 49 C C -0.683 174.282 174.990 -0.042 0.000 1.429 49 C CA -2.477 56.519 59.018 -0.036 0.000 1.778 49 C CB -0.171 27.553 27.740 -0.026 0.000 2.503 49 C HN -0.119 8.072 8.230 -0.065 0.000 0.646 50 Q N -2.047 117.717 119.800 -0.061 0.000 2.452 50 Q HA -0.519 3.928 4.340 -0.084 -0.157 0.318 50 Q C -1.637 174.330 176.000 -0.055 0.000 1.386 50 Q CA 0.779 56.545 55.803 -0.062 0.000 0.872 50 Q CB -2.922 25.793 28.738 -0.039 0.000 1.151 50 Q HN 0.033 8.259 8.270 -0.074 0.000 0.417 51 R N -0.737 119.719 120.500 -0.073 0.000 2.407 51 R HA 0.145 4.467 4.340 -0.029 0.000 0.303 51 R C -0.551 175.710 176.300 -0.065 0.000 0.981 51 R CA -1.112 54.957 56.100 -0.052 0.000 0.905 51 R CB 1.867 32.142 30.300 -0.042 0.000 1.099 51 R HN -0.293 7.965 8.270 -0.099 -0.047 0.459 52 S N 4.315 120.003 115.700 -0.019 0.000 2.544 52 S HA -0.171 4.306 4.470 0.010 0.000 0.290 52 S C 0.050 174.660 174.600 0.016 0.000 1.276 52 S CA 1.549 59.756 58.200 0.011 0.000 1.075 52 S CB 0.314 63.540 63.200 0.043 0.000 0.849 52 S HN 0.410 8.717 8.310 -0.004 0.000 0.494 53 L N 6.632 127.872 121.223 0.029 0.000 2.843 53 L HA 0.183 4.561 4.340 0.064 0.000 0.234 53 L C -1.330 175.719 176.870 0.299 0.000 1.264 53 L CA -0.982 53.884 54.840 0.042 0.000 1.052 53 L CB -0.242 41.553 42.059 -0.440 0.000 1.372 53 L HN -0.243 8.025 8.230 0.063 0.000 0.466 54 A N 0.645 123.594 122.820 0.215 0.000 2.736 54 A HA 0.052 4.465 4.320 0.156 0.000 0.335 54 A C -0.407 177.281 177.584 0.173 0.000 1.446 54 A CA -0.582 51.557 52.037 0.171 0.000 1.028 54 A CB -0.932 18.132 19.000 0.108 0.000 1.154 54 A HN -0.331 7.865 8.150 0.163 0.051 0.507 55 D N 0.191 120.734 120.400 0.238 0.000 2.835 55 D HA -0.321 4.435 4.640 0.194 0.000 0.230 55 D C -1.053 175.341 176.300 0.157 0.000 1.130 55 D CA 1.223 55.330 54.000 0.179 0.000 0.738 55 D CB -0.007 40.853 40.800 0.100 0.000 1.090 55 D HN 0.209 8.769 8.370 0.316 0.000 0.433 56 E N -1.914 118.448 120.200 0.269 0.000 2.222 56 E HA 0.368 4.782 4.350 0.106 0.000 0.267 56 E C -2.121 174.542 176.600 0.106 0.000 0.963 56 E CA -2.332 54.188 56.400 0.200 0.000 0.837 56 E CB 1.077 30.917 29.700 0.233 0.000 1.183 56 E HN -0.076 8.562 8.360 0.463 0.000 0.403 57 P HA 0.165 4.411 4.420 -0.291 0.000 0.269 57 P C -1.860 175.434 177.300 -0.010 0.000 1.252 57 P CA 0.112 63.142 63.100 -0.117 0.000 0.780 57 P CB -0.501 31.173 31.700 -0.044 0.000 0.829 58 F N 0.700 120.627 119.950 -0.038 0.000 2.789 58 F HA 0.474 5.216 4.527 -0.056 -0.249 0.319 58 F C -1.417 174.300 175.800 -0.139 0.000 1.168 58 F CA -2.216 55.739 58.000 -0.075 0.000 0.934 58 F CB 2.310 41.255 39.000 -0.092 0.000 1.375 58 F HN -0.557 7.254 8.300 -0.815 0.000 0.480 59 T N 3.441 118.064 114.554 0.115 0.000 3.060 59 T HA 0.303 4.506 4.350 -0.244 0.000 0.367 59 T C -1.023 173.614 174.700 -0.105 0.000 1.229 59 T CA -0.678 61.273 62.100 -0.248 0.000 1.104 59 T CB -0.706 67.536 68.868 -1.043 0.000 1.083 59 T HN 0.403 8.759 8.240 0.193 0.000 0.524 60 C N 6.942 126.313 119.300 0.119 0.000 2.642 60 C HA -0.198 4.264 4.460 0.002 0.000 0.420 60 C C -0.982 174.001 174.990 -0.012 0.000 1.349 60 C CA 0.992 60.063 59.018 0.088 0.000 1.821 60 C CB 0.435 28.331 27.740 0.260 0.000 2.637 60 C HN 0.762 9.097 8.230 0.174 0.000 0.605 61 Q N 5.563 125.352 119.800 -0.018 0.000 2.873 61 Q HA 0.244 4.592 4.340 0.013 0.000 0.297 61 Q C -1.544 174.463 176.000 0.011 0.000 1.064 61 Q CA -1.869 53.939 55.803 0.008 0.000 0.816 61 Q CB 4.155 32.920 28.738 0.044 0.000 1.481 61 Q HN 0.080 8.319 8.270 -0.052 0.000 0.488 62 D N -0.121 120.291 120.400 0.021 0.000 2.424 62 D HA -0.106 4.552 4.640 0.030 0.000 0.244 62 D C 0.050 176.355 176.300 0.008 0.000 1.134 62 D CA 1.019 55.031 54.000 0.021 0.000 0.881 62 D CB 0.415 41.228 40.800 0.022 0.000 1.191 62 D HN 0.169 8.556 8.370 0.028 0.000 0.445 63 S N -0.720 114.989 115.700 0.015 0.000 3.312 63 S HA -0.408 4.076 4.470 0.024 0.000 0.388 63 S C -1.361 173.222 174.600 -0.028 0.000 1.020 63 S CA 1.635 59.840 58.200 0.008 0.000 1.127 63 S CB -0.971 62.239 63.200 0.017 0.000 0.892 63 S HN 0.412 8.741 8.310 0.031 0.000 0.475 64 E N -3.287 116.877 120.200 -0.059 0.000 2.392 64 E HA 0.146 4.416 4.350 -0.134 0.000 0.281 64 E C -2.524 173.982 176.600 -0.156 0.000 1.088 64 E CA -0.782 55.556 56.400 -0.103 0.000 0.850 64 E CB 2.451 32.118 29.700 -0.056 0.000 1.267 64 E HN -0.667 7.628 8.360 -0.048 0.036 0.438 65 L N -0.588 120.497 121.223 -0.230 0.000 2.528 65 L HA 0.159 4.370 4.340 -0.214 0.000 0.267 65 L C -2.330 174.383 176.870 -0.262 0.000 0.961 65 L CA -0.328 54.325 54.840 -0.312 0.000 0.866 65 L CB 2.131 43.824 42.059 -0.611 0.000 1.248 65 L HN 0.232 8.329 8.230 -0.222 0.000 0.404 66 L N 1.247 122.395 121.223 -0.125 0.000 2.346 66 L HA 0.585 4.867 4.340 -0.097 0.000 0.276 66 L C 0.143 177.016 176.870 0.005 0.000 1.006 66 L CA -2.952 51.867 54.840 -0.036 0.000 0.817 66 L CB 2.576 44.707 42.059 0.121 0.000 1.272 66 L HN -0.373 7.812 8.230 -0.076 0.000 0.421 67 C N 1.023 120.318 119.300 -0.008 0.000 2.639 67 C HA -0.059 4.488 4.460 0.144 0.000 0.360 67 C C 0.809 175.878 174.990 0.133 0.000 1.351 67 C CA -0.667 58.393 59.018 0.070 0.000 2.408 67 C CB 1.329 29.079 27.740 0.018 0.000 2.517 67 C HN 0.080 8.281 8.230 -0.047 0.000 0.696 68 N N 0.745 119.531 118.700 0.142 0.000 2.585 68 N HA -0.144 4.687 4.740 0.151 0.000 0.188 68 N C 0.343 175.915 175.510 0.104 0.000 1.102 68 N CA 2.139 55.262 53.050 0.123 0.000 0.920 68 N CB -0.495 38.041 38.487 0.083 0.000 0.963 68 N HN 0.297 8.775 8.380 0.163 0.000 0.447 69 D N -3.932 116.517 120.400 0.081 0.000 2.379 69 D HA 0.107 4.779 4.640 0.053 0.000 0.208 69 D C -0.386 175.944 176.300 0.050 0.000 1.065 69 D CA 0.499 54.532 54.000 0.055 0.000 0.848 69 D CB 0.755 41.577 40.800 0.036 0.000 0.949 69 D HN -0.487 7.843 8.370 0.079 0.087 0.509 70 C N -1.471 117.871 119.300 0.070 0.000 2.403 70 C HA 0.016 4.494 4.460 0.031 0.000 0.380 70 C C 0.967 176.005 174.990 0.080 0.000 1.490 70 C CA 0.670 59.721 59.018 0.054 0.000 2.457 70 C CB 1.018 28.777 27.740 0.031 0.000 2.341 70 C HN 0.069 8.160 8.230 0.095 0.196 0.626 71 Y N 1.839 122.139 120.300 0.001 0.000 2.133 71 Y HA -0.479 4.067 4.550 -0.006 0.000 0.279 71 Y C 0.532 176.438 175.900 0.011 0.000 1.209 71 Y CA 3.971 62.074 58.100 0.004 0.000 1.152 71 Y CB 0.075 38.545 38.460 0.017 0.000 0.961 71 Y HN 0.219 8.636 8.280 0.228 0.000 0.512 72 C N -1.510 117.809 119.300 0.033 0.000 3.057 72 C HA 0.045 4.407 4.460 -0.163 0.000 0.563 72 C C -0.446 174.520 174.990 -0.039 0.000 1.129 72 C CA -0.704 58.289 59.018 -0.041 0.000 1.284 72 C CB -1.584 26.189 27.740 0.055 0.000 1.532 72 C HN -0.230 8.085 8.230 0.159 0.011 0.631 73 S N 3.865 119.521 115.700 -0.073 0.000 2.786 73 S HA 0.151 4.617 4.470 -0.007 0.000 0.307 73 S C -0.669 173.936 174.600 0.009 0.000 1.121 73 S CA -0.864 57.324 58.200 -0.020 0.000 0.975 73 S CB 1.072 64.267 63.200 -0.007 0.000 1.220 73 S HN -0.359 7.795 8.310 -0.153 0.064 0.550 74 A N 3.146 125.991 122.820 0.041 0.000 2.842 74 A HA 0.437 4.845 4.320 0.148 0.000 0.339 74 A C -0.314 177.317 177.584 0.078 0.000 1.177 74 A CA -0.670 51.412 52.037 0.075 0.000 0.797 74 A CB -0.580 18.421 19.000 0.003 0.000 1.094 74 A HN 0.500 8.664 8.150 0.024 0.000 0.474 75 F N 3.336 123.253 119.950 -0.056 0.000 2.257 75 F HA -0.475 4.027 4.527 -0.041 0.000 0.302 75 F C 0.803 176.582 175.800 -0.034 0.000 1.056 75 F CA 0.199 58.172 58.000 -0.044 0.000 1.353 75 F CB -0.971 38.001 39.000 -0.047 0.000 1.064 75 F HN 0.475 9.085 8.300 0.516 0.000 0.520 76 S N 1.092 116.258 115.700 -0.891 0.000 2.389 76 S HA -0.483 3.276 4.470 -1.184 0.000 0.231 76 S C 1.160 175.529 174.600 -0.386 0.000 1.052 76 S CA 3.206 60.929 58.200 -0.795 0.000 1.053 76 S CB -0.498 62.431 63.200 -0.453 0.000 0.886 76 S HN -0.254 7.651 8.310 -0.580 0.058 0.456 77 S N 0.407 115.974 115.700 -0.222 0.000 2.390 77 S HA -0.363 4.039 4.470 -0.114 0.000 0.234 77 S C 1.791 176.322 174.600 -0.116 0.000 1.063 77 S CA 2.369 60.493 58.200 -0.126 0.000 1.108 77 S CB -0.057 63.100 63.200 -0.071 0.000 0.975 77 S HN -0.236 7.951 8.310 -0.194 0.007 0.442 78 G N 2.515 111.251 108.800 -0.106 0.000 2.900 78 G HA2 -0.188 3.748 3.960 -0.040 0.000 0.212 78 G HA3 -0.188 3.747 3.960 -0.042 0.000 0.212 78 G C -1.503 173.349 174.900 -0.080 0.000 1.359 78 G CA 0.640 45.700 45.100 -0.066 0.000 0.800 78 G HN -0.463 7.769 8.290 -0.105 -0.005 0.680 79 P HA 0.168 4.555 4.420 -0.055 0.000 0.275 79 P C -1.516 175.719 177.300 -0.108 0.000 1.270 79 P CA -0.583 62.464 63.100 -0.088 0.000 0.791 79 P CB 1.414 33.065 31.700 -0.081 0.000 1.089 80 S N -4.100 111.552 115.700 -0.079 0.000 2.798 80 S HA 0.121 4.538 4.470 -0.089 0.000 0.312 80 S C 1.231 175.790 174.600 -0.069 0.000 1.122 80 S CA -0.895 57.261 58.200 -0.074 0.000 0.949 80 S CB 1.008 64.178 63.200 -0.050 0.000 1.235 80 S HN -0.213 8.061 8.310 -0.060 0.000 0.552 81 S N 3.381 119.046 115.700 -0.058 0.000 3.544 81 S HA 0.070 4.508 4.470 -0.052 0.000 0.227 81 S C 0.711 175.292 174.600 -0.031 0.000 1.387 81 S CA -0.140 58.033 58.200 -0.046 0.000 1.182 81 S CB -2.033 61.142 63.200 -0.041 0.000 1.243 81 S HN 0.308 8.585 8.310 -0.054 0.000 0.467 82 G N 0.000 108.783 108.800 -0.029 0.000 5.446 82 G HA2 0.000 nan 3.960 nan 0.000 0.244 82 G HA3 0.000 3.951 3.960 -0.016 0.000 0.244 82 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 82 G HN 0.000 8.165 8.290 -0.036 0.104 0.925