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 2jm3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSMPTTCGFP NCKFRSRYRG LEDNRHFYRI PKRPLILRQR WLTAIGRTEE DATA SEQUENCE TVVSQLRICS AHFEGGEKKE GDIPVPDPTV DKQIKIELPP K 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 3.953 3.960 -0.012 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N -0.362 115.329 115.700 -0.014 0.000 2.475 2 S HA 0.006 4.471 4.470 -0.008 0.000 0.224 2 S C 0.373 174.957 174.600 -0.026 0.000 1.042 2 S CA -0.026 58.166 58.200 -0.014 0.000 0.935 2 S CB 0.633 63.828 63.200 -0.008 0.000 0.801 2 S HN -0.203 8.099 8.310 -0.014 0.000 0.509 3 M N 5.470 125.045 119.600 -0.041 0.000 2.233 3 M HA 0.364 4.821 4.480 -0.038 0.000 0.355 3 M C -2.268 173.980 176.300 -0.088 0.000 1.191 3 M CA -2.452 52.816 55.300 -0.052 0.000 1.101 3 M CB 0.563 33.133 32.600 -0.049 0.000 1.592 3 M HN -0.579 7.687 8.290 -0.041 0.000 0.461 4 P HA 0.016 4.382 4.420 -0.090 0.000 0.254 4 P C -1.301 175.896 177.300 -0.172 0.000 1.186 4 P CA 0.145 63.189 63.100 -0.093 0.000 0.868 4 P CB -0.510 31.163 31.700 -0.044 0.000 0.856 5 T N 6.136 120.479 114.554 -0.351 0.000 2.779 5 T HA 0.043 4.158 4.350 -0.391 0.000 0.296 5 T C -0.017 174.360 174.700 -0.539 0.000 0.938 5 T CA -0.416 61.307 62.100 -0.629 0.000 1.119 5 T CB 0.645 68.725 68.868 -1.313 0.000 0.891 5 T HN -0.169 7.864 8.240 -0.345 0.000 0.526 6 T N 5.586 120.010 114.554 -0.217 0.000 2.758 6 T HA 0.191 4.611 4.350 0.116 0.000 0.285 6 T C -0.326 174.482 174.700 0.179 0.000 0.981 6 T CA -1.490 60.630 62.100 0.033 0.000 0.965 6 T CB 1.377 70.273 68.868 0.048 0.000 0.927 6 T HN 0.079 8.212 8.240 -0.178 0.000 0.448 7 C N 4.058 123.618 119.300 0.433 0.000 2.656 7 C HA -0.022 4.742 4.460 0.465 -0.026 0.391 7 C C 1.069 176.227 174.990 0.280 0.000 1.300 7 C CA -1.293 57.996 59.018 0.451 0.000 2.302 7 C CB 0.972 29.010 27.740 0.497 0.000 2.655 7 C HN 0.792 9.334 8.230 0.519 0.000 0.656 8 G N 0.698 109.643 108.800 0.241 0.000 3.448 8 G HA2 0.135 4.172 3.960 0.128 0.000 0.261 8 G HA3 0.135 4.167 3.960 0.120 0.000 0.261 8 G C -1.776 173.179 174.900 0.091 0.000 1.173 8 G CA -0.853 44.334 45.100 0.145 0.000 0.835 8 G HN 0.632 9.087 8.290 0.275 0.000 0.534 9 F N 1.365 121.303 119.950 -0.021 0.000 2.429 9 F HA -0.033 4.432 4.527 -0.104 0.000 0.348 9 F C -1.108 174.686 175.800 -0.010 0.000 1.109 9 F CA -1.684 56.273 58.000 -0.072 0.000 1.232 9 F CB 1.250 40.164 39.000 -0.144 0.000 1.157 9 F HN -0.850 7.557 8.300 0.334 0.094 0.564 10 P HA -0.166 4.265 4.420 0.018 0.000 0.219 10 P C -1.588 175.783 177.300 0.119 0.000 1.146 10 P CA 1.482 64.602 63.100 0.034 0.000 0.808 10 P CB 0.026 31.705 31.700 -0.034 0.000 0.779 11 N N -3.611 115.229 118.700 0.233 0.000 2.701 11 N HA -0.035 4.792 4.740 0.145 0.000 0.258 11 N C -2.014 173.644 175.510 0.247 0.000 1.262 11 N CA -0.313 52.855 53.050 0.195 0.000 0.780 11 N CB 0.263 38.828 38.487 0.131 0.000 1.380 11 N HN -0.515 8.063 8.380 0.375 0.027 0.548 12 C N 6.956 126.388 119.300 0.221 0.000 2.459 12 C HA 0.074 4.663 4.460 0.215 0.000 0.358 12 C C 0.522 175.558 174.990 0.077 0.000 1.162 12 C CA -0.852 58.283 59.018 0.195 0.000 1.559 12 C CB -1.484 26.396 27.740 0.234 0.000 2.132 12 C HN 0.825 9.178 8.230 0.206 0.000 0.536 13 K N 7.983 128.392 120.400 0.016 0.000 2.458 13 K HA 0.214 4.470 4.320 -0.108 0.000 0.194 13 K C -0.852 175.536 176.600 -0.352 0.000 1.024 13 K CA 1.062 57.262 56.287 -0.144 0.000 1.108 13 K CB -0.510 31.883 32.500 -0.178 0.000 0.846 13 K HN 0.132 8.421 8.250 0.064 0.000 0.518 14 F N -0.376 119.374 119.950 -0.334 0.000 2.383 14 F HA -0.053 4.135 4.527 -0.565 0.000 0.287 14 F C 1.171 176.581 175.800 -0.650 0.000 1.069 14 F CA 2.956 60.625 58.000 -0.552 0.000 1.402 14 F CB 1.746 40.331 39.000 -0.690 0.000 1.116 14 F HN -0.785 7.418 8.300 0.006 0.101 0.549 15 R N -2.452 117.951 120.500 -0.162 0.000 2.235 15 R HA -0.209 4.070 4.340 -0.102 0.000 0.213 15 R C 0.829 177.092 176.300 -0.061 0.000 1.059 15 R CA 2.611 58.666 56.100 -0.074 0.000 0.997 15 R CB -0.019 30.340 30.300 0.099 0.000 0.884 15 R HN -0.701 7.545 8.270 -0.039 0.000 0.462 16 S N -4.108 111.527 115.700 -0.108 0.000 2.503 16 S HA -0.065 4.392 4.470 -0.022 0.000 0.217 16 S C 0.451 174.970 174.600 -0.135 0.000 0.999 16 S CA 1.333 59.486 58.200 -0.078 0.000 0.914 16 S CB 0.553 63.719 63.200 -0.057 0.000 0.782 16 S HN -0.728 7.469 8.310 -0.125 0.038 0.520 17 R N -0.228 120.093 120.500 -0.297 0.000 2.189 17 R HA -0.139 4.065 4.340 -0.225 0.000 0.223 17 R C -0.129 176.106 176.300 -0.108 0.000 1.092 17 R CA 1.880 57.787 56.100 -0.322 0.000 0.989 17 R CB 0.215 30.154 30.300 -0.601 0.000 0.876 17 R HN -0.134 7.733 8.270 -0.387 0.170 0.457 18 Y N -3.215 117.061 120.300 -0.041 0.000 2.374 18 Y HA 0.099 4.633 4.550 -0.027 0.000 0.322 18 Y C 0.124 176.016 175.900 -0.013 0.000 1.275 18 Y CA -1.765 56.323 58.100 -0.020 0.000 1.307 18 Y CB 0.845 39.304 38.460 -0.002 0.000 1.282 18 Y HN -0.829 7.262 8.280 -0.257 0.035 0.509 19 R N 2.252 122.852 120.500 0.166 0.000 2.477 19 R HA 0.094 4.479 4.340 0.075 0.000 0.285 19 R C 0.126 176.463 176.300 0.061 0.000 1.415 19 R CA -1.050 55.100 56.100 0.083 0.000 1.446 19 R CB -1.414 28.916 30.300 0.051 0.000 1.110 19 R HN 0.493 8.861 8.270 0.164 0.000 0.590 20 G N 1.598 110.440 108.800 0.069 0.000 2.232 20 G HA2 -0.358 3.630 3.960 0.046 0.000 0.226 20 G HA3 -0.358 3.620 3.960 0.031 0.000 0.226 20 G C -1.254 173.672 174.900 0.043 0.000 0.996 20 G CA 0.000 45.128 45.100 0.046 0.000 0.626 20 G HN 0.246 8.590 8.290 0.091 0.000 0.509 21 L N 1.413 122.663 121.223 0.045 0.000 2.427 21 L HA 0.182 4.534 4.340 0.019 0.000 0.264 21 L C -1.226 175.656 176.870 0.020 0.000 0.989 21 L CA -0.434 54.408 54.840 0.004 0.000 0.865 21 L CB 1.512 43.534 42.059 -0.061 0.000 1.209 21 L HN -0.498 7.684 8.230 0.065 0.087 0.430 22 E N 0.873 121.145 120.200 0.120 0.000 2.416 22 E HA -0.116 4.651 4.350 0.696 0.000 0.189 22 E C -0.190 176.490 176.600 0.133 0.000 1.091 22 E CA -0.848 55.735 56.400 0.304 0.000 0.889 22 E CB -0.372 29.495 29.700 0.278 0.000 1.015 22 E HN 0.393 8.814 8.360 0.101 0.000 0.479 23 D N -2.306 118.038 120.400 -0.094 0.000 2.837 23 D HA -0.381 4.147 4.640 -0.187 0.000 0.195 23 D C -0.530 175.718 176.300 -0.085 0.000 1.033 23 D CA 1.158 55.065 54.000 -0.154 0.000 1.021 23 D CB -0.691 39.983 40.800 -0.210 0.000 1.101 23 D HN 0.053 8.225 8.370 -0.116 0.129 0.431 24 N N -4.981 113.718 118.700 -0.003 0.000 2.727 24 N HA -0.516 4.483 4.740 0.121 -0.187 0.249 24 N C -1.062 174.410 175.510 -0.063 0.000 1.048 24 N CA 0.839 53.905 53.050 0.026 0.000 0.714 24 N CB -0.759 37.729 38.487 0.001 0.000 0.959 24 N HN 0.009 8.544 8.380 0.046 -0.127 0.544 25 R N -2.887 117.544 120.500 -0.115 0.000 2.756 25 R HA -0.251 3.803 4.340 -0.477 0.000 0.264 25 R C 0.450 176.546 176.300 -0.341 0.000 1.026 25 R CA 0.581 56.483 56.100 -0.329 0.000 1.121 25 R CB 0.576 30.699 30.300 -0.295 0.000 0.999 25 R HN -0.952 7.299 8.270 -0.031 0.001 0.449 26 H N 1.059 119.994 119.070 -0.225 0.000 3.191 26 H HA -0.107 4.395 4.556 -0.089 0.000 0.261 26 H C 0.033 175.105 175.328 -0.427 0.000 1.013 26 H CA 0.196 56.079 56.048 -0.276 0.000 1.457 26 H CB -1.079 28.444 29.762 -0.398 0.000 1.535 26 H HN 0.056 7.760 8.280 -0.960 0.000 0.518 27 F N 6.463 126.365 119.950 -0.080 0.000 2.462 27 F HA -0.109 4.545 4.527 0.005 -0.124 0.360 27 F C -0.420 175.427 175.800 0.077 0.000 1.134 27 F CA 0.430 58.430 58.000 0.001 0.000 1.148 27 F CB -0.274 38.763 39.000 0.062 0.000 1.147 27 F HN 0.218 8.704 8.300 0.310 0.000 0.550 28 Y N 6.157 126.651 120.300 0.322 0.000 2.319 28 Y HA -0.026 4.645 4.550 0.201 0.000 0.328 28 Y C 0.014 176.105 175.900 0.317 0.000 1.133 28 Y CA -0.219 58.062 58.100 0.302 0.000 1.265 28 Y CB 0.864 39.575 38.460 0.419 0.000 1.218 28 Y HN 0.912 9.207 8.280 0.182 0.094 0.508 29 R N 1.157 121.865 120.500 0.346 0.000 2.410 29 R HA 0.147 4.634 4.340 0.245 0.000 0.288 29 R C -0.408 175.864 176.300 -0.047 0.000 1.051 29 R CA -1.623 54.584 56.100 0.178 0.000 1.021 29 R CB 1.718 32.073 30.300 0.091 0.000 1.032 29 R HN 0.337 8.799 8.270 0.321 0.000 0.481 30 I N 5.527 126.056 120.570 -0.068 0.000 2.752 30 I HA -0.188 3.319 4.170 -1.106 0.000 0.286 30 I C -1.511 174.303 176.117 -0.504 0.000 1.180 30 I CA -0.068 60.981 61.300 -0.418 0.000 1.404 30 I CB -0.765 37.216 38.000 -0.031 0.000 1.389 30 I HN 0.416 8.682 8.210 0.094 0.000 0.549 31 P HA -0.007 4.186 4.420 -0.378 0.000 0.268 31 P C -1.290 175.813 177.300 -0.329 0.000 1.208 31 P CA -0.089 62.694 63.100 -0.528 0.000 0.777 31 P CB 0.851 32.170 31.700 -0.636 0.000 0.875 32 K N -0.956 119.321 120.400 -0.205 0.000 2.413 32 K HA 0.060 4.305 4.320 -0.125 0.000 0.204 32 K C -1.146 175.393 176.600 -0.102 0.000 1.041 32 K CA -0.524 55.686 56.287 -0.129 0.000 1.082 32 K CB 1.006 33.452 32.500 -0.090 0.000 0.871 32 K HN 0.195 8.330 8.250 -0.192 0.000 0.535 33 R N -0.911 119.518 120.500 -0.119 0.000 2.510 33 R HA 0.371 4.673 4.340 -0.064 0.000 0.287 33 R C -2.835 173.413 176.300 -0.085 0.000 1.084 33 R CA -2.822 53.227 56.100 -0.084 0.000 0.934 33 R CB 2.508 32.766 30.300 -0.070 0.000 1.201 33 R HN -0.391 7.714 8.270 -0.164 0.067 0.431 34 P HA 0.229 4.627 4.420 -0.036 0.000 0.274 34 P C -0.325 176.952 177.300 -0.038 0.000 1.256 34 P CA -0.656 62.423 63.100 -0.036 0.000 0.795 34 P CB 1.291 32.982 31.700 -0.015 0.000 1.038 35 L N 0.008 121.216 121.223 -0.025 0.000 2.083 35 L HA -0.284 4.036 4.340 -0.033 0.000 0.209 35 L C 2.363 179.232 176.870 -0.002 0.000 1.083 35 L CA 3.662 58.490 54.840 -0.020 0.000 0.752 35 L CB -0.220 41.831 42.059 -0.013 0.000 0.899 35 L HN 0.216 8.434 8.230 -0.021 0.000 0.433 36 I N -1.479 119.097 120.570 0.009 0.000 2.493 36 I HA -0.316 3.870 4.170 0.027 0.000 0.254 36 I C 1.643 177.792 176.117 0.053 0.000 1.160 36 I CA 2.364 63.680 61.300 0.027 0.000 1.445 36 I CB -0.590 37.424 38.000 0.025 0.000 1.086 36 I HN -0.143 8.069 8.210 0.003 0.000 0.433 37 L N -0.225 121.026 121.223 0.047 0.000 2.072 37 L HA -0.295 4.137 4.340 0.154 0.000 0.205 37 L C 1.335 178.273 176.870 0.115 0.000 1.079 37 L CA 3.235 58.133 54.840 0.098 0.000 0.752 37 L CB -0.376 41.710 42.059 0.044 0.000 0.906 37 L HN -0.922 7.192 8.230 0.018 0.127 0.436 38 R N -1.276 119.220 120.500 -0.008 0.000 2.091 38 R HA -0.463 3.803 4.340 -0.124 0.000 0.238 38 R C 2.319 178.677 176.300 0.098 0.000 1.136 38 R CA 3.441 59.527 56.100 -0.024 0.000 0.959 38 R CB -0.282 29.977 30.300 -0.068 0.000 0.856 38 R HN -0.453 7.727 8.270 -0.034 0.069 0.437 39 Q N -1.917 117.928 119.800 0.076 0.000 2.084 39 Q HA -0.265 4.113 4.340 0.064 0.000 0.202 39 Q C 3.209 179.273 176.000 0.106 0.000 0.978 39 Q CA 3.105 58.953 55.803 0.075 0.000 0.844 39 Q CB -0.195 28.570 28.738 0.046 0.000 0.898 39 Q HN 0.008 8.231 8.270 0.049 0.076 0.426 40 R N -0.699 119.884 120.500 0.139 0.000 2.115 40 R HA -0.227 4.159 4.340 0.076 0.000 0.230 40 R C 2.770 179.170 176.300 0.167 0.000 1.111 40 R CA 2.261 58.441 56.100 0.133 0.000 0.976 40 R CB -0.548 29.838 30.300 0.143 0.000 0.870 40 R HN -0.258 8.013 8.270 0.138 0.082 0.445 41 W N -1.063 120.239 121.300 0.003 0.000 2.392 41 W HA -0.203 4.465 4.660 0.013 0.000 0.279 41 W C 1.407 177.909 176.519 -0.029 0.000 1.225 41 W CA 4.115 61.464 57.345 0.008 0.000 1.233 41 W CB -0.354 29.129 29.460 0.039 0.000 1.122 41 W HN 0.112 8.453 8.180 0.460 0.115 0.561 42 L N -4.871 116.451 121.223 0.165 0.000 2.313 42 L HA -0.265 4.103 4.340 0.046 0.000 0.214 42 L C 1.643 178.490 176.870 -0.038 0.000 1.119 42 L CA 2.022 56.893 54.840 0.051 0.000 0.809 42 L CB -0.991 41.098 42.059 0.051 0.000 0.933 42 L HN -0.743 7.463 8.230 0.192 0.139 0.449 43 T N 0.965 115.500 114.554 -0.033 0.000 2.821 43 T HA -0.357 3.957 4.350 -0.060 0.000 0.267 43 T C 1.824 176.440 174.700 -0.139 0.000 1.046 43 T CA 5.004 67.064 62.100 -0.067 0.000 1.139 43 T CB -0.222 68.624 68.868 -0.037 0.000 0.871 43 T HN -0.331 7.750 8.240 0.012 0.166 0.454 44 A N 0.640 123.345 122.820 -0.191 0.000 1.972 44 A HA -0.114 4.096 4.320 -0.184 0.000 0.219 44 A C 0.875 178.110 177.584 -0.580 0.000 1.169 44 A CA 2.561 54.428 52.037 -0.282 0.000 0.635 44 A CB -0.429 18.402 19.000 -0.280 0.000 0.810 44 A HN -0.318 7.720 8.150 -0.161 0.015 0.446 45 I N -8.260 111.977 120.570 -0.554 0.000 3.883 45 I HA -0.020 3.441 4.170 -1.181 0.000 0.326 45 I C 0.350 176.248 176.117 -0.365 0.000 1.283 45 I CA -1.007 59.884 61.300 -0.683 0.000 1.161 45 I CB 0.102 37.816 38.000 -0.478 0.000 1.012 45 I HN -0.938 7.035 8.210 -0.351 0.027 0.421 46 G N 0.770 109.425 108.800 -0.243 0.000 2.249 46 G HA2 -0.370 3.524 3.960 -0.111 0.000 0.273 46 G HA3 -0.370 3.506 3.960 -0.140 0.000 0.273 46 G C -0.113 174.725 174.900 -0.103 0.000 1.036 46 G CA 0.728 45.742 45.100 -0.143 0.000 0.824 46 G HN -0.458 7.492 8.290 -0.243 0.194 0.504 47 R N -1.307 119.137 120.500 -0.094 0.000 2.902 47 R HA 0.481 4.791 4.340 -0.049 0.000 0.258 47 R C -1.249 175.036 176.300 -0.026 0.000 1.071 47 R CA -1.738 54.329 56.100 -0.054 0.000 1.024 47 R CB 3.263 33.534 30.300 -0.049 0.000 1.184 47 R HN -0.120 8.073 8.270 -0.108 0.012 0.492 48 T N -1.932 112.615 114.554 -0.012 0.000 2.922 48 T HA 0.308 4.658 4.350 0.000 0.000 0.281 48 T C 1.115 175.821 174.700 0.010 0.000 1.005 48 T CA -1.920 60.180 62.100 -0.001 0.000 0.982 48 T CB 2.130 70.996 68.868 -0.002 0.000 1.158 48 T HN -0.001 8.231 8.240 -0.013 0.000 0.566 49 E N 0.444 120.652 120.200 0.013 0.000 2.216 49 E HA -0.312 4.053 4.350 0.026 0.000 0.192 49 E C 1.069 177.677 176.600 0.015 0.000 0.988 49 E CA 2.950 59.361 56.400 0.017 0.000 0.834 49 E CB -0.806 28.903 29.700 0.014 0.000 0.772 49 E HN 0.498 8.863 8.360 0.009 0.000 0.479 50 E N -3.165 117.041 120.200 0.010 0.000 2.481 50 E HA -0.097 4.259 4.350 0.009 0.000 0.195 50 E C 0.327 176.933 176.600 0.010 0.000 1.047 50 E CA 0.804 57.209 56.400 0.009 0.000 0.867 50 E CB -0.793 28.911 29.700 0.006 0.000 0.858 50 E HN 0.234 8.578 8.360 0.008 0.021 0.513 51 T N -0.681 113.880 114.554 0.011 0.000 3.228 51 T HA 0.153 4.510 4.350 0.011 0.000 0.278 51 T C -1.351 173.360 174.700 0.019 0.000 1.014 51 T CA -0.089 62.017 62.100 0.011 0.000 0.904 51 T CB 0.633 69.503 68.868 0.003 0.000 1.110 51 T HN -0.445 7.587 8.240 0.012 0.215 0.541 52 V N -1.389 118.542 119.914 0.028 0.000 3.226 52 V HA 0.211 4.362 4.120 0.052 0.000 0.304 52 V C -0.903 175.221 176.094 0.050 0.000 1.336 52 V CA -1.447 60.881 62.300 0.047 0.000 1.066 52 V CB 2.432 34.289 31.823 0.057 0.000 1.087 52 V HN -0.802 7.331 8.190 0.025 0.072 0.451 53 V N -1.865 118.091 119.914 0.070 0.000 0.434 53 V HA -0.445 3.719 4.120 0.073 0.000 0.092 53 V C -0.103 176.022 176.094 0.051 0.000 2.581 53 V CA 2.830 65.165 62.300 0.058 0.000 3.733 53 V CB -0.719 31.122 31.823 0.030 0.000 1.002 53 V HN 0.512 8.758 8.190 0.095 0.000 1.053 54 S N -1.078 114.647 115.700 0.041 0.000 2.380 54 S HA -0.317 4.170 4.470 0.027 0.000 0.217 54 S C 1.749 176.374 174.600 0.041 0.000 1.036 54 S CA 2.825 61.045 58.200 0.033 0.000 1.050 54 S CB 0.043 63.258 63.200 0.025 0.000 1.016 54 S HN -0.211 8.022 8.310 0.038 0.100 0.419 55 Q N 0.636 120.462 119.800 0.045 0.000 2.324 55 Q HA -0.032 4.330 4.340 0.037 0.000 0.207 55 Q C -0.324 175.722 176.000 0.075 0.000 0.928 55 Q CA 0.240 56.071 55.803 0.046 0.000 0.890 55 Q CB 0.212 28.970 28.738 0.034 0.000 1.001 55 Q HN 0.063 8.359 8.270 0.043 0.000 0.517 56 L N 1.298 122.575 121.223 0.091 0.000 2.601 56 L HA -0.258 4.161 4.340 0.132 0.000 0.277 56 L C -0.683 176.306 176.870 0.198 0.000 1.219 56 L CA 1.541 56.461 54.840 0.133 0.000 0.915 56 L CB -0.212 41.918 42.059 0.119 0.000 1.160 56 L HN -0.208 8.067 8.230 0.074 0.000 0.494 57 R N 1.050 121.710 120.500 0.267 0.000 2.888 57 R HA 0.474 5.124 4.340 0.385 -0.080 0.264 57 R C -1.824 174.757 176.300 0.468 0.000 1.045 57 R CA -2.976 53.362 56.100 0.396 0.000 0.962 57 R CB 4.520 35.085 30.300 0.443 0.000 1.210 57 R HN 0.018 8.439 8.270 0.252 0.000 0.479 58 I N -0.679 120.213 120.570 0.537 0.000 2.499 58 I HA 0.346 4.702 4.170 0.309 0.000 0.288 58 I C -1.190 175.087 176.117 0.268 0.000 1.048 58 I CA -2.904 58.645 61.300 0.415 0.000 1.062 58 I CB 3.021 41.280 38.000 0.432 0.000 1.238 58 I HN 0.647 9.215 8.210 0.596 0.000 0.426 59 C N 7.005 126.351 119.300 0.077 0.000 2.634 59 C HA -0.077 3.844 4.460 -0.898 0.000 0.417 59 C C 2.256 177.246 174.990 0.000 0.000 1.334 59 C CA 0.802 59.637 59.018 -0.305 0.000 1.829 59 C CB -0.746 26.790 27.740 -0.340 0.000 2.665 59 C HN 0.994 9.358 8.230 0.224 0.000 0.614 60 S N 4.404 119.972 115.700 -0.221 0.000 2.547 60 S HA -0.310 4.367 4.470 0.344 0.000 0.235 60 S C 1.075 175.692 174.600 0.028 0.000 0.980 60 S CA 3.220 61.414 58.200 -0.011 0.000 0.941 60 S CB -0.589 62.471 63.200 -0.233 0.000 0.763 60 S HN 0.293 8.333 8.310 -0.450 0.000 0.532 61 A N -0.369 122.261 122.820 -0.316 0.000 2.206 61 A HA -0.162 3.901 4.320 -0.428 0.000 0.211 61 A C -0.401 176.438 177.584 -1.242 0.000 1.158 61 A CA 1.187 52.792 52.037 -0.719 0.000 0.761 61 A CB -0.603 17.895 19.000 -0.836 0.000 0.801 61 A HN 0.133 7.985 8.150 -0.363 0.079 0.473 62 H N -4.223 114.462 119.070 -0.642 0.000 2.538 62 H HA 0.242 4.213 4.556 -0.976 0.000 0.286 62 H C -1.129 173.761 175.328 -0.730 0.000 1.035 62 H CA 0.247 55.825 56.048 -0.784 0.000 1.169 62 H CB -0.939 28.361 29.762 -0.769 0.000 1.417 62 H HN -0.735 7.210 8.280 -0.266 0.176 0.567 63 F N -1.378 118.443 119.950 -0.215 0.000 2.556 63 F HA 0.409 5.048 4.527 -0.076 -0.158 0.314 63 F C -0.165 175.589 175.800 -0.077 0.000 1.106 63 F CA -1.669 56.280 58.000 -0.086 0.000 0.911 63 F CB 3.285 42.296 39.000 0.019 0.000 1.190 63 F HN -0.684 7.474 8.300 -0.055 0.109 0.448 64 E N 5.964 126.232 120.200 0.113 0.000 1.881 64 E HA -0.173 4.212 4.350 0.058 0.000 0.264 64 E C 0.394 177.059 176.600 0.107 0.000 1.243 64 E CA 0.643 57.092 56.400 0.082 0.000 0.965 64 E CB -1.300 28.434 29.700 0.057 0.000 1.055 64 E HN 0.713 9.575 8.360 0.086 -0.450 0.412 65 G N 4.384 113.243 108.800 0.099 0.000 2.336 65 G HA2 -0.201 3.799 3.960 0.067 0.000 0.194 65 G HA3 -0.201 3.809 3.960 0.083 0.000 0.194 65 G C 0.029 174.987 174.900 0.096 0.000 0.999 65 G CA -0.297 44.854 45.100 0.086 0.000 0.669 65 G HN -0.272 8.069 8.290 0.084 0.000 0.482 66 G N -0.367 108.521 108.800 0.146 0.000 2.179 66 G HA2 -0.444 3.946 3.960 0.218 0.000 0.257 66 G HA3 -0.444 3.583 3.960 0.111 0.000 0.257 66 G C -1.486 173.485 174.900 0.118 0.000 1.010 66 G CA 0.273 45.463 45.100 0.151 0.000 0.736 66 G HN -0.371 7.832 8.290 0.193 0.203 0.513 67 E N -0.997 119.213 120.200 0.016 0.000 2.191 67 E HA 0.292 4.650 4.350 0.014 0.000 0.263 67 E C -1.388 174.977 176.600 -0.392 0.000 0.881 67 E CA -1.668 54.681 56.400 -0.086 0.000 0.757 67 E CB 2.739 32.422 29.700 -0.028 0.000 1.147 67 E HN -0.162 8.218 8.360 0.071 0.023 0.414 68 K N 6.369 126.341 120.400 -0.712 0.000 2.263 68 K HA 0.100 4.081 4.320 -0.565 0.000 0.272 68 K C -1.097 175.262 176.600 -0.401 0.000 1.033 68 K CA -0.759 55.045 56.287 -0.805 0.000 0.884 68 K CB 0.596 32.206 32.500 -1.482 0.000 1.107 68 K HN -0.059 7.837 8.250 -0.589 0.000 0.460 69 K N 6.539 126.824 120.400 -0.192 0.000 3.784 69 K HA 0.203 4.436 4.320 -0.146 0.000 0.226 69 K C -0.031 176.513 176.600 -0.093 0.000 1.180 69 K CA 0.579 56.793 56.287 -0.121 0.000 1.557 69 K CB 1.064 33.526 32.500 -0.062 0.000 2.225 69 K HN 0.839 9.417 8.250 -0.116 -0.397 0.479 70 E N -3.450 116.729 120.200 -0.034 0.000 2.858 70 E HA 0.178 4.497 4.350 -0.052 0.000 0.195 70 E C -0.848 175.770 176.600 0.030 0.000 0.952 70 E CA -0.091 56.294 56.400 -0.024 0.000 1.294 70 E CB 2.177 31.856 29.700 -0.035 0.000 1.048 70 E HN -0.248 8.175 8.360 -0.013 -0.071 0.485 71 G N -0.928 107.916 108.800 0.074 0.000 5.129 71 G HA2 0.085 4.109 3.960 0.108 0.000 0.253 71 G HA3 0.085 4.198 3.960 0.071 -0.111 0.253 71 G C -2.743 172.251 174.900 0.156 0.000 0.912 71 G CA 0.091 45.252 45.100 0.102 0.000 0.729 71 G HN -0.235 8.097 8.290 0.070 0.000 0.373 72 D N 0.392 120.943 120.400 0.251 0.000 2.471 72 D HA 0.304 5.089 4.640 0.241 0.000 0.245 72 D C -1.451 175.169 176.300 0.534 0.000 1.116 72 D CA -0.713 53.493 54.000 0.343 0.000 0.853 72 D CB 1.593 42.590 40.800 0.328 0.000 1.123 72 D HN -0.394 8.135 8.370 0.266 0.000 0.540 73 I N 3.131 123.812 120.570 0.185 0.000 2.428 73 I HA 0.298 4.124 4.170 -0.574 0.000 0.296 73 I C -2.273 173.452 176.117 -0.654 0.000 0.985 73 I CA -2.582 58.563 61.300 -0.258 0.000 1.260 73 I CB 1.616 39.525 38.000 -0.151 0.000 1.389 73 I HN 0.367 8.651 8.210 0.122 0.000 0.484 74 P HA 0.088 3.436 4.420 -2.057 -0.163 0.272 74 P C -1.080 175.891 177.300 -0.549 0.000 1.223 74 P CA -0.704 61.632 63.100 -1.274 0.000 0.784 74 P CB 0.577 31.658 31.700 -1.032 0.000 0.923 75 V N -5.804 113.866 119.914 -0.406 0.000 3.040 75 V HA 0.632 4.756 4.120 0.007 0.000 0.312 75 V C -1.176 174.901 176.094 -0.028 0.000 1.115 75 V CA -4.276 57.962 62.300 -0.104 0.000 0.998 75 V CB 1.941 33.699 31.823 -0.108 0.000 1.042 75 V HN 0.624 8.349 8.190 -0.576 0.120 0.433 76 P HA -0.082 4.197 4.420 -0.234 0.000 0.217 76 P C -1.351 176.026 177.300 0.129 0.000 1.151 76 P CA 2.328 65.491 63.100 0.105 0.000 0.828 76 P CB 0.482 32.342 31.700 0.266 0.000 0.788 77 D N -6.443 114.035 120.400 0.131 0.000 2.354 77 D HA 0.218 5.151 4.640 0.490 0.000 0.230 77 D C -1.775 174.592 176.300 0.111 0.000 1.361 77 D CA -2.402 51.715 54.000 0.195 0.000 0.992 77 D CB 1.945 42.780 40.800 0.058 0.000 1.409 77 D HN -0.684 7.719 8.370 0.083 0.017 0.573 78 P HA -0.002 4.425 4.420 0.012 0.000 0.222 78 P C 0.133 177.467 177.300 0.057 0.000 1.147 78 P CA 1.563 64.690 63.100 0.045 0.000 0.790 78 P CB 0.333 32.045 31.700 0.021 0.000 0.780 79 T N -3.799 110.803 114.554 0.080 0.000 3.100 79 T HA -0.038 4.336 4.350 0.041 0.000 0.253 79 T C 0.176 174.888 174.700 0.019 0.000 1.118 79 T CA 1.663 63.789 62.100 0.044 0.000 1.058 79 T CB 0.166 69.055 68.868 0.035 0.000 0.953 79 T HN -0.537 7.923 8.240 0.130 -0.142 0.515 80 V N 0.539 120.465 119.914 0.020 0.000 3.177 80 V HA 0.103 4.225 4.120 0.003 0.000 0.219 80 V C -0.352 175.750 176.094 0.012 0.000 1.344 80 V CA 1.097 63.402 62.300 0.008 0.000 1.324 80 V CB 2.291 34.111 31.823 -0.004 0.000 1.165 80 V HN -0.264 7.756 8.190 0.035 0.191 0.510 81 D N -0.164 120.248 120.400 0.020 0.000 2.440 81 D HA 0.137 4.785 4.640 0.014 0.000 0.269 81 D C -0.636 175.670 176.300 0.010 0.000 1.249 81 D CA -0.118 53.892 54.000 0.017 0.000 1.055 81 D CB 2.006 42.822 40.800 0.027 0.000 1.104 81 D HN 0.119 8.395 8.370 0.028 0.112 0.561 82 K N -0.935 119.467 120.400 0.004 0.000 2.300 82 K HA 0.012 4.334 4.320 0.003 0.000 0.264 82 K C -0.875 175.719 176.600 -0.011 0.000 1.083 82 K CA -0.989 55.297 56.287 -0.000 0.000 0.958 82 K CB -0.844 31.656 32.500 0.000 0.000 1.318 82 K HN -0.027 8.226 8.250 0.005 0.000 0.448 83 Q N 5.725 125.518 119.800 -0.013 0.000 2.557 83 Q HA -0.273 4.029 4.340 -0.062 0.000 0.316 83 Q C -0.151 175.836 176.000 -0.022 0.000 1.130 83 Q CA 0.441 56.227 55.803 -0.028 0.000 1.065 83 Q CB -0.334 28.402 28.738 -0.004 0.000 1.014 83 Q HN 0.107 8.375 8.270 -0.003 0.000 0.397 84 I N 7.600 128.140 120.570 -0.049 0.000 2.421 84 I HA -0.091 4.072 4.170 -0.011 0.000 0.291 84 I C -1.415 174.703 176.117 0.002 0.000 1.089 84 I CA 0.028 61.311 61.300 -0.029 0.000 1.354 84 I CB -0.738 37.231 38.000 -0.052 0.000 1.413 84 I HN 0.318 8.475 8.210 -0.088 0.000 0.513 85 K N 6.321 126.739 120.400 0.030 0.000 2.443 85 K HA 0.663 5.128 4.320 0.086 -0.093 0.251 85 K C -1.243 175.390 176.600 0.055 0.000 0.972 85 K CA -1.742 54.581 56.287 0.060 0.000 0.833 85 K CB 3.735 36.273 32.500 0.064 0.000 1.317 85 K HN -0.373 7.890 8.250 0.022 0.000 0.441 86 I N -0.936 119.675 120.570 0.067 0.000 2.785 86 I HA 0.339 4.535 4.170 0.043 0.000 0.302 86 I C -0.929 175.215 176.117 0.045 0.000 1.069 86 I CA -1.112 60.220 61.300 0.054 0.000 1.045 86 I CB 3.178 41.216 38.000 0.063 0.000 1.236 86 I HN 0.896 9.038 8.210 0.084 0.118 0.429 87 E N 3.057 123.277 120.200 0.033 0.000 1.993 87 E HA 0.062 4.428 4.350 0.027 0.000 0.271 87 E C -0.680 175.933 176.600 0.023 0.000 1.008 87 E CA -1.111 55.305 56.400 0.026 0.000 0.814 87 E CB -0.714 28.998 29.700 0.020 0.000 1.098 87 E HN 0.065 8.444 8.360 0.031 0.000 0.407 88 L N 4.848 126.084 121.223 0.022 0.000 2.410 88 L HA 0.152 4.502 4.340 0.018 0.000 0.273 88 L C -1.851 175.025 176.870 0.010 0.000 1.152 88 L CA -1.428 53.421 54.840 0.016 0.000 0.855 88 L CB 0.429 42.495 42.059 0.012 0.000 1.129 88 L HN -0.139 8.105 8.230 0.024 0.000 0.463 89 P HA 0.246 4.670 4.420 0.006 0.000 0.262 89 P C -2.318 174.983 177.300 0.002 0.000 1.199 89 P CA -1.320 61.783 63.100 0.005 0.000 0.763 89 P CB -0.325 31.377 31.700 0.004 0.000 0.790 90 P HA -0.104 4.315 4.420 -0.001 0.000 0.263 90 P C -0.952 176.347 177.300 -0.002 0.000 1.276 90 P CA 0.047 63.146 63.100 -0.000 0.000 0.986 90 P CB -0.865 30.836 31.700 0.001 0.000 1.105 91 K N 0.000 120.398 120.400 -0.004 0.000 2.780 91 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 91 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 91 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 91 K HN 0.000 8.247 8.250 -0.005 0.000 0.543