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 2i0n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGPLGSPEFA KYARALKDYN VSDTSLLPFK RNDIITITFK DQENKWFMGQ DATA SEQUENCE LNGKEGSFPV DHVEILLSDV PPPQPVHPVA 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 M HA 0.000 4.485 4.480 0.009 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 G N 4.448 113.253 108.800 0.008 0.000 2.571 2 G HA2 0.364 4.328 3.960 0.007 0.000 0.225 2 G HA3 0.364 4.328 3.960 0.007 0.000 0.225 2 G C -1.880 173.026 174.900 0.009 0.000 1.731 2 G CA 0.295 45.400 45.100 0.008 0.000 0.858 2 G HN 0.497 8.792 8.290 0.009 0.000 0.611 3 P HA 0.080 4.507 4.420 0.011 0.000 0.274 3 P C -1.580 175.729 177.300 0.014 0.000 1.231 3 P CA -0.718 62.389 63.100 0.012 0.000 0.790 3 P CB 1.692 33.399 31.700 0.012 0.000 0.951 4 L N 1.645 122.878 121.223 0.016 0.000 2.433 4 L HA 0.042 4.392 4.340 0.018 0.000 0.284 4 L C 0.645 177.530 176.870 0.026 0.000 1.120 4 L CA 0.030 54.881 54.840 0.019 0.000 0.879 4 L CB 0.129 42.199 42.059 0.018 0.000 1.232 4 L HN 0.134 8.373 8.230 0.015 0.000 0.454 5 G N 7.112 115.928 108.800 0.027 0.000 2.607 5 G HA2 0.238 4.221 3.960 0.039 0.000 0.332 5 G HA3 0.238 4.217 3.960 0.031 0.000 0.332 5 G C -1.209 173.718 174.900 0.045 0.000 1.046 5 G CA -0.198 44.923 45.100 0.035 0.000 1.099 5 G HN 0.218 8.522 8.290 0.023 0.000 0.451 6 S N 3.740 119.476 115.700 0.060 0.000 2.569 6 S HA 0.342 4.850 4.470 0.063 0.000 0.280 6 S C -2.051 172.623 174.600 0.123 0.000 1.111 6 S CA -2.489 55.753 58.200 0.069 0.000 0.887 6 S CB 1.325 64.552 63.200 0.045 0.000 1.095 6 S HN -0.074 8.274 8.310 0.064 0.000 0.476 7 P HA 0.095 4.812 4.420 0.495 0.000 0.241 7 P C -1.681 175.671 177.300 0.088 0.000 1.760 7 P CA -0.063 63.212 63.100 0.291 0.000 1.081 7 P CB -1.162 30.686 31.700 0.247 0.000 1.975 8 E N 2.297 122.603 120.200 0.176 0.000 2.167 8 E HA 0.159 4.430 4.350 -0.131 0.000 0.247 8 E C -1.133 175.550 176.600 0.139 0.000 0.961 8 E CA -0.234 56.180 56.400 0.023 0.000 0.797 8 E CB -0.034 29.697 29.700 0.051 0.000 1.182 8 E HN -0.018 8.452 8.360 0.259 0.045 0.437 9 F N -0.342 119.626 119.950 0.030 0.000 3.360 9 F HA 0.471 5.022 4.527 0.040 0.000 0.327 9 F C -2.071 173.758 175.800 0.048 0.000 1.186 9 F CA -1.044 56.979 58.000 0.039 0.000 0.903 9 F CB 0.733 39.754 39.000 0.034 0.000 1.533 9 F HN -0.758 7.050 8.300 -0.820 0.000 0.515 10 A N -0.610 122.458 122.820 0.413 0.000 2.535 10 A HA 0.434 4.792 4.320 0.063 0.000 0.296 10 A C -2.305 175.487 177.584 0.346 0.000 1.248 10 A CA -0.175 52.003 52.037 0.234 0.000 0.686 10 A CB 1.964 21.052 19.000 0.148 0.000 1.315 10 A HN 0.063 8.556 8.150 0.571 0.000 0.460 11 K N -3.079 117.451 120.400 0.217 0.000 2.907 11 K HA 0.176 4.597 4.320 0.167 0.000 0.175 11 K C -1.110 175.553 176.600 0.105 0.000 1.860 11 K CA 0.463 56.871 56.287 0.201 0.000 1.404 11 K CB 2.687 35.360 32.500 0.289 0.000 2.100 11 K HN 0.119 8.459 8.250 0.149 0.000 0.616 12 Y N -2.850 117.471 120.300 0.034 0.000 2.665 12 Y HA 0.103 4.657 4.550 0.006 0.000 0.336 12 Y C -1.864 173.990 175.900 -0.077 0.000 1.085 12 Y CA -1.170 56.923 58.100 -0.011 0.000 1.096 12 Y CB 4.507 42.958 38.460 -0.016 0.000 1.301 12 Y HN -0.764 7.654 8.280 0.229 0.000 0.493 13 A N -1.680 121.188 122.820 0.079 0.000 2.606 13 A HA 0.572 4.970 4.320 -0.089 -0.132 0.293 13 A C -2.605 174.900 177.584 -0.131 0.000 1.082 13 A CA -0.873 51.108 52.037 -0.093 0.000 0.685 13 A CB 3.706 22.575 19.000 -0.219 0.000 1.284 13 A HN 0.248 8.503 8.150 0.176 0.000 0.408 14 R N 0.263 120.648 120.500 -0.192 0.000 2.473 14 R HA 0.597 4.983 4.340 -0.238 -0.188 0.303 14 R C -0.663 175.452 176.300 -0.308 0.000 1.002 14 R CA -2.229 53.737 56.100 -0.222 0.000 0.884 14 R CB 2.606 32.828 30.300 -0.129 0.000 1.173 14 R HN 0.145 8.195 8.270 -0.185 0.109 0.464 15 A N 8.100 130.617 122.820 -0.505 0.000 2.566 15 A HA -0.018 4.140 4.320 -0.580 -0.186 0.245 15 A C -0.795 176.670 177.584 -0.199 0.000 1.056 15 A CA 0.501 52.208 52.037 -0.550 0.000 0.757 15 A CB 0.247 18.647 19.000 -1.000 0.000 0.979 15 A HN 1.102 8.816 8.150 -0.596 0.078 0.508 16 L N 1.820 122.994 121.223 -0.081 0.000 2.492 16 L HA -0.016 4.307 4.340 -0.028 0.000 0.223 16 L C -0.337 176.566 176.870 0.056 0.000 1.132 16 L CA 0.280 55.119 54.840 -0.003 0.000 0.850 16 L CB -0.640 41.434 42.059 0.026 0.000 0.966 16 L HN 0.287 8.330 8.230 -0.073 0.144 0.454 17 K N -3.534 116.937 120.400 0.117 0.000 2.580 17 K HA 0.120 4.505 4.320 0.107 0.000 0.288 17 K C -2.336 174.403 176.600 0.232 0.000 1.041 17 K CA -1.581 54.797 56.287 0.151 0.000 0.855 17 K CB 1.761 34.353 32.500 0.153 0.000 1.543 17 K HN -0.988 7.288 8.250 0.125 0.049 0.388 18 D N -0.993 119.506 120.400 0.164 0.000 2.382 18 D HA -0.051 4.729 4.640 0.141 -0.056 0.245 18 D C -1.325 175.003 176.300 0.047 0.000 1.120 18 D CA 0.827 54.888 54.000 0.101 0.000 0.890 18 D CB 0.271 41.102 40.800 0.051 0.000 1.201 18 D HN 0.021 8.466 8.370 0.126 0.000 0.433 19 Y N 4.844 124.828 120.300 -0.527 0.000 2.462 19 Y HA 0.204 4.685 4.550 -0.114 0.000 0.346 19 Y C -2.259 173.400 175.900 -0.403 0.000 0.976 19 Y CA -1.026 56.754 58.100 -0.534 0.000 1.044 19 Y CB 3.748 41.388 38.460 -1.366 0.000 1.230 19 Y HN 0.387 8.342 8.280 -0.541 0.000 0.455 20 N N 5.314 123.568 118.700 -0.744 0.000 2.272 20 N HA 0.351 4.765 4.740 -0.543 0.000 0.305 20 N C -1.643 173.415 175.510 -0.754 0.000 1.103 20 N CA -1.292 51.387 53.050 -0.618 0.000 0.791 20 N CB 3.563 41.898 38.487 -0.253 0.000 1.356 20 N HN 0.130 8.273 8.380 -0.394 0.000 0.486 21 V N -2.718 116.919 119.914 -0.461 0.000 3.049 21 V HA 0.322 4.349 4.120 -0.156 0.000 0.309 21 V C -1.373 174.663 176.094 -0.097 0.000 1.148 21 V CA -1.265 60.896 62.300 -0.232 0.000 0.990 21 V CB 2.117 33.835 31.823 -0.176 0.000 1.039 21 V HN 0.014 7.989 8.190 -0.358 0.000 0.430 22 S N 3.568 119.251 115.700 -0.029 0.000 2.259 22 S HA 0.203 4.656 4.470 -0.028 0.000 0.181 22 S C -0.928 173.671 174.600 -0.001 0.000 1.589 22 S CA 0.501 58.691 58.200 -0.017 0.000 1.234 22 S CB 0.407 63.600 63.200 -0.012 0.000 1.119 22 S HN 0.177 8.491 8.310 0.006 0.000 0.458 23 D N 2.901 123.300 120.400 -0.002 0.000 3.014 23 D HA 0.083 4.720 4.640 -0.005 0.000 0.302 23 D C -0.922 175.378 176.300 -0.001 0.000 1.598 23 D CA 0.992 54.991 54.000 -0.003 0.000 0.887 23 D CB -0.209 40.587 40.800 -0.006 0.000 1.580 23 D HN 0.037 8.405 8.370 -0.004 0.000 0.424 24 T N -4.149 110.407 114.554 0.003 0.000 3.830 24 T HA -0.360 3.997 4.350 0.013 0.000 0.351 24 T C -0.225 174.485 174.700 0.016 0.000 0.758 24 T CA 1.461 63.567 62.100 0.009 0.000 1.857 24 T CB -0.563 68.307 68.868 0.004 0.000 1.864 24 T HN -0.150 8.090 8.240 -0.000 0.000 0.772 25 S N -2.946 112.767 115.700 0.022 0.000 2.904 25 S HA 0.074 4.561 4.470 0.029 0.000 0.260 25 S C -1.665 172.972 174.600 0.061 0.000 1.000 25 S CA -0.182 58.033 58.200 0.025 0.000 1.274 25 S CB 0.970 64.163 63.200 -0.011 0.000 1.196 25 S HN -0.457 7.830 8.310 0.023 0.037 0.678 26 L N -0.891 120.391 121.223 0.099 0.000 2.585 26 L HA 0.536 5.079 4.340 0.234 -0.062 0.260 26 L C -1.591 175.432 176.870 0.256 0.000 1.085 26 L CA -1.585 53.381 54.840 0.210 0.000 0.913 26 L CB 1.562 43.757 42.059 0.226 0.000 1.638 26 L HN -0.742 7.531 8.230 0.073 0.000 0.531 27 L N -1.608 119.863 121.223 0.413 0.000 2.462 27 L HA 0.493 5.001 4.340 0.279 0.000 0.255 27 L C -2.789 174.330 176.870 0.416 0.000 1.076 27 L CA -2.174 52.917 54.840 0.419 0.000 0.920 27 L CB 1.680 44.084 42.059 0.575 0.000 1.214 27 L HN -0.314 8.265 8.230 0.581 0.000 0.472 28 P HA 0.124 4.299 4.420 -0.543 -0.081 0.274 28 P C -2.032 175.246 177.300 -0.037 0.000 1.231 28 P CA -0.494 62.482 63.100 -0.206 0.000 0.790 28 P CB 0.726 32.300 31.700 -0.209 0.000 0.951 29 F N -4.219 115.756 119.950 0.041 0.000 3.169 29 F HA 0.311 4.840 4.527 0.002 0.000 0.325 29 F C -2.665 173.133 175.800 -0.003 0.000 1.175 29 F CA -1.838 56.163 58.000 0.002 0.000 0.887 29 F CB 1.885 40.858 39.000 -0.045 0.000 1.457 29 F HN -0.113 7.603 8.300 -0.974 0.000 0.496 30 K N -0.543 120.080 120.400 0.372 0.000 2.306 30 K HA 0.293 4.706 4.320 0.154 0.000 0.236 30 K C -0.751 175.993 176.600 0.241 0.000 1.013 30 K CA -2.209 54.212 56.287 0.222 0.000 0.857 30 K CB 3.648 36.218 32.500 0.117 0.000 1.214 30 K HN -0.206 8.510 8.250 0.357 -0.251 0.449 31 R N 0.733 121.323 120.500 0.149 0.000 2.973 31 R HA -0.327 4.208 4.340 0.109 -0.129 0.277 31 R C -0.206 176.114 176.300 0.033 0.000 1.000 31 R CA 1.725 57.880 56.100 0.092 0.000 1.175 31 R CB 0.708 31.047 30.300 0.065 0.000 1.113 31 R HN 0.467 9.212 8.270 0.120 -0.403 0.495 32 N N -3.995 114.702 118.700 -0.006 0.000 2.700 32 N HA -0.383 4.326 4.740 -0.052 0.000 0.265 32 N C -1.875 173.601 175.510 -0.056 0.000 0.975 32 N CA 1.133 54.162 53.050 -0.035 0.000 0.800 32 N CB -1.632 36.848 38.487 -0.012 0.000 0.908 32 N HN 0.153 8.533 8.380 -0.001 0.000 0.551 33 D N -1.523 118.806 120.400 -0.119 0.000 2.505 33 D HA 0.309 4.900 4.640 -0.082 0.000 0.249 33 D C -1.309 174.859 176.300 -0.220 0.000 1.082 33 D CA -1.103 52.808 54.000 -0.149 0.000 0.839 33 D CB 3.622 44.322 40.800 -0.166 0.000 1.317 33 D HN -0.689 7.584 8.370 -0.161 0.000 0.497 34 I N 3.732 124.222 120.570 -0.134 0.000 2.347 34 I HA -0.011 4.221 4.170 -0.102 -0.124 0.294 34 I C -0.307 175.745 176.117 -0.108 0.000 1.090 34 I CA -1.364 59.886 61.300 -0.085 0.000 1.314 34 I CB -0.822 37.176 38.000 -0.004 0.000 1.423 34 I HN 0.531 8.689 8.210 -0.087 0.000 0.503 35 I N 10.268 130.688 120.570 -0.250 0.000 2.294 35 I HA -0.069 3.923 4.170 -0.296 0.000 0.295 35 I C -0.552 175.452 176.117 -0.190 0.000 1.098 35 I CA -0.504 60.596 61.300 -0.333 0.000 1.277 35 I CB -0.077 37.472 38.000 -0.753 0.000 1.434 35 I HN 0.777 8.709 8.210 -0.298 0.099 0.498 36 T N 9.998 124.458 114.554 -0.156 0.000 2.891 36 T HA -0.157 3.492 4.350 -1.168 0.000 0.258 36 T C -0.089 174.415 174.700 -0.327 0.000 0.942 36 T CA 1.121 62.942 62.100 -0.464 0.000 1.200 36 T CB -0.862 67.887 68.868 -0.198 0.000 0.922 36 T HN -0.056 8.139 8.240 -0.075 0.000 0.585 37 I N 8.426 128.791 120.570 -0.343 0.000 2.907 37 I HA -0.438 3.827 4.170 0.158 0.000 0.285 37 I C 0.125 176.228 176.117 -0.023 0.000 1.189 37 I CA 1.695 62.972 61.300 -0.039 0.000 1.376 37 I CB -0.701 37.279 38.000 -0.032 0.000 1.420 37 I HN -0.046 7.854 8.210 -0.517 0.000 0.544 38 T N 6.974 121.589 114.554 0.101 0.000 3.040 38 T HA 0.057 4.443 4.350 0.060 0.000 0.252 38 T C 0.247 175.111 174.700 0.273 0.000 1.064 38 T CA 0.891 63.067 62.100 0.127 0.000 1.110 38 T CB 1.447 70.392 68.868 0.129 0.000 0.921 38 T HN -0.003 8.340 8.240 0.172 0.000 0.480 39 F N 2.164 122.162 119.950 0.080 0.000 2.881 39 F HA 0.253 4.814 4.527 0.057 0.000 0.348 39 F C -2.212 173.640 175.800 0.087 0.000 1.240 39 F CA -0.749 57.291 58.000 0.066 0.000 1.130 39 F CB 2.630 41.652 39.000 0.037 0.000 1.417 39 F HN -0.329 8.146 8.300 0.292 0.000 0.585 40 K N 6.336 126.495 120.400 -0.402 0.000 2.355 40 K HA -0.171 4.102 4.320 -0.078 0.000 0.270 40 K C -1.283 174.872 176.600 -0.741 0.000 1.003 40 K CA 1.226 57.290 56.287 -0.371 0.000 0.957 40 K CB 0.622 33.008 32.500 -0.191 0.000 0.939 40 K HN 0.268 8.333 8.250 -0.308 0.000 0.482 41 D N 2.235 122.250 120.400 -0.642 0.000 3.094 41 D HA 0.178 4.553 4.640 -0.441 0.000 0.267 41 D C 0.657 176.725 176.300 -0.387 0.000 1.542 41 D CA 1.637 55.363 54.000 -0.457 0.000 1.157 41 D CB 1.326 41.948 40.800 -0.297 0.000 1.098 41 D HN 0.373 8.227 8.370 -0.859 0.000 0.340 42 Q N -1.799 117.747 119.800 -0.424 0.000 2.247 42 Q HA 0.120 4.339 4.340 -0.201 0.000 0.211 42 Q C -0.417 175.387 176.000 -0.326 0.000 0.861 42 Q CA -0.542 55.093 55.803 -0.280 0.000 0.949 42 Q CB 1.365 30.005 28.738 -0.163 0.000 1.115 42 Q HN -0.603 7.337 8.270 -0.550 0.000 0.507 43 E N -3.544 116.312 120.200 -0.572 0.000 2.660 43 E HA -0.293 3.895 4.350 -0.269 0.000 0.260 43 E C -1.123 175.429 176.600 -0.079 0.000 1.122 43 E CA 1.561 57.786 56.400 -0.292 0.000 0.755 43 E CB -1.413 28.233 29.700 -0.090 0.000 1.345 43 E HN 0.300 8.077 8.360 -0.876 0.057 0.421 44 N N -5.729 112.868 118.700 -0.171 0.000 2.259 44 N HA -0.051 4.752 4.740 0.105 0.000 0.321 44 N C -1.205 174.272 175.510 -0.055 0.000 0.912 44 N CA 1.497 54.543 53.050 -0.007 0.000 0.627 44 N CB 0.487 38.955 38.487 -0.033 0.000 2.191 44 N HN 0.131 8.218 8.380 -0.433 0.033 0.910 45 K N 0.881 121.189 120.400 -0.153 0.000 2.253 45 K HA 0.165 4.352 4.320 -0.221 0.000 0.225 45 K C -1.304 175.083 176.600 -0.354 0.000 1.037 45 K CA 1.451 57.614 56.287 -0.206 0.000 0.928 45 K CB 1.113 33.575 32.500 -0.063 0.000 1.057 45 K HN -0.027 8.100 8.250 -0.205 0.000 0.462 46 W N -4.571 116.586 121.300 -0.239 0.000 2.497 46 W HA 0.007 4.698 4.660 -0.145 -0.119 0.359 46 W C -0.900 175.298 176.519 -0.535 0.000 1.131 46 W CA -0.241 56.950 57.345 -0.256 0.000 1.280 46 W CB 2.234 31.578 29.460 -0.194 0.000 1.319 46 W HN -0.456 7.741 8.180 0.029 0.000 0.626 47 F N -1.761 117.997 119.950 -0.320 0.000 2.574 47 F HA 0.190 4.547 4.527 -0.284 0.000 0.313 47 F C -1.803 173.582 175.800 -0.692 0.000 1.130 47 F CA -0.613 57.038 58.000 -0.580 0.000 0.936 47 F CB 4.658 43.171 39.000 -0.812 0.000 1.219 47 F HN -0.027 8.174 8.300 -0.165 0.000 0.445 48 M N 5.363 124.945 119.600 -0.030 0.000 2.094 48 M HA 0.673 5.470 4.480 0.118 -0.246 0.348 48 M C -1.460 175.025 176.300 0.309 0.000 1.267 48 M CA -0.688 54.696 55.300 0.141 0.000 1.125 48 M CB 1.407 34.159 32.600 0.254 0.000 1.527 48 M HN -0.102 8.195 8.290 0.012 0.000 0.447 49 G N 2.375 111.495 108.800 0.535 0.000 3.042 49 G HA2 0.696 5.041 3.960 0.312 0.000 0.278 49 G HA3 0.696 5.064 3.960 0.680 0.000 0.278 49 G C -3.274 171.822 174.900 0.325 0.000 1.371 49 G CA -1.376 44.025 45.100 0.502 0.000 1.009 49 G HN -0.163 8.495 8.290 0.614 0.000 0.523 50 Q N -1.256 118.644 119.800 0.166 0.000 2.479 50 Q HA 0.843 5.432 4.340 0.163 -0.152 0.276 50 Q C -2.119 173.917 176.000 0.060 0.000 0.989 50 Q CA -0.535 55.342 55.803 0.123 0.000 0.864 50 Q CB 4.042 32.842 28.738 0.105 0.000 1.444 50 Q HN -0.344 7.982 8.270 0.094 0.000 0.388 51 L N -2.449 118.813 121.223 0.066 0.000 3.317 51 L HA 0.593 4.960 4.340 0.043 0.000 0.224 51 L C -1.240 175.662 176.870 0.054 0.000 1.944 51 L CA -1.098 53.769 54.840 0.046 0.000 1.937 51 L CB 1.030 43.100 42.059 0.019 0.000 1.936 51 L HN 0.828 8.999 8.230 0.089 0.112 0.556 52 N N 0.399 119.129 118.700 0.050 0.000 2.360 52 N HA -0.251 4.513 4.740 0.041 0.000 0.292 52 N C 0.839 176.380 175.510 0.053 0.000 1.330 52 N CA 0.892 53.970 53.050 0.047 0.000 1.009 52 N CB -1.792 36.722 38.487 0.045 0.000 1.419 52 N HN 0.135 8.543 8.380 0.046 0.000 0.487 53 G N 2.374 111.203 108.800 0.049 0.000 2.341 53 G HA2 -0.507 3.480 3.960 0.045 0.000 0.292 53 G HA3 -0.507 3.479 3.960 0.043 0.000 0.292 53 G C -1.681 173.255 174.900 0.061 0.000 1.021 53 G CA 0.597 45.726 45.100 0.049 0.000 0.905 53 G HN 0.398 8.715 8.290 0.045 0.000 0.508 54 K N -0.141 120.304 120.400 0.076 0.000 2.513 54 K HA 0.343 4.718 4.320 0.092 0.000 0.251 54 K C -2.004 174.671 176.600 0.123 0.000 0.939 54 K CA -0.882 55.466 56.287 0.101 0.000 0.793 54 K CB 3.078 35.649 32.500 0.118 0.000 1.241 54 K HN -0.635 7.558 8.250 0.073 0.101 0.431 55 E N 4.231 124.513 120.200 0.135 0.000 2.287 55 E HA 0.556 5.201 4.350 0.188 -0.182 0.274 55 E C -1.568 175.144 176.600 0.186 0.000 0.896 55 E CA -1.202 55.293 56.400 0.160 0.000 0.788 55 E CB 2.937 32.703 29.700 0.111 0.000 1.244 55 E HN 0.374 8.807 8.360 0.122 0.000 0.408 56 G N 5.324 114.282 108.800 0.263 0.000 2.818 56 G HA2 0.179 4.246 3.960 0.178 0.000 0.109 56 G HA3 0.179 4.435 3.960 0.265 -0.137 0.109 56 G C -2.842 172.259 174.900 0.334 0.000 1.206 56 G CA 0.621 45.876 45.100 0.259 0.000 1.243 56 G HN 0.460 8.944 8.290 0.324 0.000 0.609 57 S N 0.360 116.319 115.700 0.432 0.000 2.697 57 S HA 1.176 5.984 4.470 0.114 -0.269 0.289 57 S C -1.768 173.311 174.600 0.798 0.000 1.149 57 S CA -1.442 56.999 58.200 0.402 0.000 0.850 57 S CB 3.428 66.807 63.200 0.299 0.000 1.151 57 S HN -0.200 8.348 8.310 0.449 0.031 0.491 58 F N -5.953 114.419 119.950 0.704 0.000 2.680 58 F HA 0.484 5.175 4.527 0.274 0.000 0.315 58 F C -3.316 172.510 175.800 0.043 0.000 1.099 58 F CA -1.876 56.342 58.000 0.362 0.000 1.033 58 F CB 0.616 39.895 39.000 0.465 0.000 1.285 58 F HN -0.362 7.842 8.300 -0.161 0.000 0.457 59 P HA 0.328 4.481 4.420 -0.844 -0.239 0.272 59 P C -0.192 177.021 177.300 -0.146 0.000 1.223 59 P CA -0.774 61.938 63.100 -0.646 0.000 0.784 59 P CB 1.294 32.420 31.700 -0.956 0.000 0.923 60 V N -0.772 119.101 119.914 -0.068 0.000 3.241 60 V HA -0.368 3.884 4.120 0.221 0.000 0.269 60 V C 1.635 177.720 176.094 -0.015 0.000 1.151 60 V CA 2.668 65.026 62.300 0.097 0.000 1.158 60 V CB -0.769 31.130 31.823 0.127 0.000 0.764 60 V HN -0.005 8.074 8.190 -0.184 0.000 0.508 61 D N -0.153 120.121 120.400 -0.210 0.000 2.351 61 D HA -0.204 4.367 4.640 -0.115 0.000 0.216 61 D C -0.201 176.054 176.300 -0.075 0.000 0.968 61 D CA 2.583 56.460 54.000 -0.204 0.000 0.899 61 D CB -0.166 40.426 40.800 -0.347 0.000 0.907 61 D HN 0.395 8.477 8.370 -0.354 0.076 0.514 62 H N -6.789 112.265 119.070 -0.027 0.000 3.038 62 H HA 0.263 4.823 4.556 0.006 0.000 0.223 62 H C -2.225 173.097 175.328 -0.010 0.000 1.400 62 H CA -2.949 53.107 56.048 0.014 0.000 1.153 62 H CB -1.726 28.080 29.762 0.073 0.000 2.234 62 H HN -0.570 7.764 8.280 0.193 0.062 0.541 63 V N -5.014 114.989 119.914 0.148 0.000 2.789 63 V HA 0.419 4.571 4.120 -0.204 -0.155 0.300 63 V C -2.053 173.982 176.094 -0.099 0.000 1.184 63 V CA -0.840 61.413 62.300 -0.078 0.000 0.930 63 V CB 3.036 34.823 31.823 -0.061 0.000 1.041 63 V HN -0.888 7.387 8.190 0.141 0.000 0.430 64 E N 4.313 124.433 120.200 -0.133 0.000 2.280 64 E HA 0.210 4.507 4.350 -0.089 0.000 0.261 64 E C -1.181 175.331 176.600 -0.146 0.000 1.088 64 E CA -1.785 54.548 56.400 -0.111 0.000 0.915 64 E CB 3.002 32.651 29.700 -0.084 0.000 1.141 64 E HN 0.101 8.258 8.360 -0.159 0.108 0.433 65 I N 1.191 121.690 120.570 -0.118 0.000 2.406 65 I HA 0.318 4.564 4.170 -0.133 -0.156 0.290 65 I C -0.782 175.303 176.117 -0.054 0.000 0.999 65 I CA -2.459 58.775 61.300 -0.110 0.000 1.124 65 I CB 0.468 38.397 38.000 -0.118 0.000 1.289 65 I HN 0.214 8.368 8.210 -0.093 0.000 0.441 66 L N 6.597 127.816 121.223 -0.005 0.000 2.264 66 L HA 0.266 4.592 4.340 -0.023 0.000 0.287 66 L C 0.078 176.972 176.870 0.040 0.000 1.039 66 L CA -0.740 54.105 54.840 0.010 0.000 0.829 66 L CB -0.466 41.608 42.059 0.025 0.000 1.211 66 L HN 0.763 8.863 8.230 0.022 0.143 0.427 67 L N 5.316 126.534 121.223 -0.008 0.000 2.179 67 L HA -0.238 4.123 4.340 0.036 0.000 0.208 67 L C 0.992 177.889 176.870 0.045 0.000 1.096 67 L CA 2.459 57.295 54.840 -0.008 0.000 0.779 67 L CB 0.134 42.113 42.059 -0.133 0.000 0.922 67 L HN 0.505 8.712 8.230 -0.038 0.000 0.443 68 S N -2.474 113.233 115.700 0.012 0.000 2.474 68 S HA -0.211 4.277 4.470 0.029 0.000 0.235 68 S C -0.724 173.887 174.600 0.018 0.000 0.997 68 S CA 0.902 59.111 58.200 0.014 0.000 0.949 68 S CB 0.093 63.283 63.200 -0.016 0.000 0.766 68 S HN -0.257 8.046 8.310 -0.011 0.000 0.517 69 D N -1.563 118.851 120.400 0.025 0.000 2.723 69 D HA -0.230 4.408 4.640 -0.004 0.000 0.236 69 D C -1.323 174.883 176.300 -0.156 0.000 1.138 69 D CA 0.990 54.980 54.000 -0.016 0.000 0.676 69 D CB -0.792 40.064 40.800 0.092 0.000 1.069 69 D HN -0.493 7.737 8.370 0.041 0.164 0.430 70 V N -1.083 118.733 119.914 -0.164 0.000 2.427 70 V HA 0.178 4.211 4.120 -0.145 0.000 0.286 70 V C -2.105 173.847 176.094 -0.237 0.000 1.034 70 V CA -2.287 59.915 62.300 -0.164 0.000 0.893 70 V CB 1.292 33.056 31.823 -0.098 0.000 0.982 70 V HN -0.469 7.639 8.190 -0.126 0.006 0.452 71 P HA 0.287 4.520 4.420 -0.311 0.000 0.280 71 P C -2.333 174.883 177.300 -0.139 0.000 1.300 71 P CA -1.654 61.311 63.100 -0.224 0.000 0.785 71 P CB -0.764 30.831 31.700 -0.175 0.000 0.874 72 P HA 0.231 4.605 4.420 -0.077 0.000 0.279 72 P C -2.017 175.243 177.300 -0.067 0.000 1.276 72 P CA -2.229 60.819 63.100 -0.086 0.000 0.801 72 P CB -0.703 30.948 31.700 -0.081 0.000 1.127 73 P HA 0.112 4.509 4.420 -0.039 0.000 0.276 73 P C -1.280 176.000 177.300 -0.034 0.000 1.264 73 P CA -0.056 63.020 63.100 -0.039 0.000 0.769 73 P CB -0.005 31.677 31.700 -0.031 0.000 0.840 74 Q N 4.116 123.897 119.800 -0.032 0.000 2.375 74 Q HA 0.446 4.773 4.340 -0.022 0.000 0.271 74 Q C -1.741 174.251 176.000 -0.014 0.000 1.074 74 Q CA -2.803 52.986 55.803 -0.024 0.000 0.808 74 Q CB 0.698 29.418 28.738 -0.029 0.000 1.327 74 Q HN -0.030 8.219 8.270 -0.034 0.000 0.441 75 P HA 0.183 4.605 4.420 0.003 0.000 0.276 75 P C -1.503 175.800 177.300 0.005 0.000 1.252 75 P CA -0.425 62.684 63.100 0.014 0.000 0.802 75 P CB 0.781 32.511 31.700 0.051 0.000 1.035 76 V N 2.116 122.013 119.914 -0.028 0.000 2.509 76 V HA 0.148 4.266 4.120 -0.002 0.000 0.289 76 V C -1.151 174.860 176.094 -0.138 0.000 1.026 76 V CA 0.597 62.864 62.300 -0.054 0.000 0.872 76 V CB 0.908 32.681 31.823 -0.083 0.000 1.017 76 V HN 0.054 8.213 8.190 -0.052 0.000 0.436 77 H N 8.130 127.206 119.070 0.011 0.000 3.240 77 H HA 0.346 4.908 4.556 0.009 0.000 0.326 77 H C -2.018 173.318 175.328 0.013 0.000 1.015 77 H CA -1.100 54.955 56.048 0.011 0.000 1.504 77 H CB 2.447 32.214 29.762 0.010 0.000 1.754 77 H HN 0.086 8.432 8.280 0.110 0.000 0.505 78 P HA 0.102 4.568 4.420 0.076 0.000 0.274 78 P C -0.369 176.985 177.300 0.090 0.000 1.291 78 P CA -0.214 62.941 63.100 0.092 0.000 0.815 78 P CB 0.227 31.964 31.700 0.061 0.000 0.897 79 V N 4.594 124.548 119.914 0.066 0.000 2.872 79 V HA -0.178 3.960 4.120 0.029 0.000 0.307 79 V C -0.603 175.510 176.094 0.030 0.000 1.072 79 V CA 0.833 63.156 62.300 0.038 0.000 1.148 79 V CB 0.790 32.628 31.823 0.025 0.000 0.954 79 V HN 0.185 8.414 8.190 0.066 0.000 0.490 80 A N 0.000 122.832 122.820 0.020 0.000 2.254 80 A HA 0.000 4.331 4.320 0.019 0.000 0.244 80 A CA 0.000 52.047 52.037 0.017 0.000 0.836 80 A CB 0.000 19.013 19.000 0.021 0.000 0.831 80 A HN 0.000 8.158 8.150 0.013 0.000 0.486