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 2edu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEKA EDCWELQISP ELLAHGRQKI LDLLNEGSAR DLRSLQRIGP DATA SEQUENCE KKAQLIVGWR ELHGPFSQVE DLERVEGITG KQMESFLKAN ILGLAAGQ 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 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.105 45.100 0.009 0.000 0.502 2 S N 1.332 117.032 115.700 0.001 0.000 2.474 2 S HA 0.361 4.835 4.470 0.007 0.000 0.276 2 S C -0.293 174.307 174.600 0.000 0.000 1.227 2 S CA -0.134 58.068 58.200 0.002 0.000 1.050 2 S CB 0.265 63.464 63.200 -0.002 0.000 0.939 2 S HN 0.042 8.348 8.310 -0.006 0.000 0.490 3 S N 5.517 121.219 115.700 0.002 0.000 2.759 3 S HA 0.215 4.684 4.470 -0.001 0.000 0.310 3 S C -0.330 174.271 174.600 0.001 0.000 1.123 3 S CA -0.746 57.455 58.200 0.001 0.000 0.959 3 S CB 1.461 64.662 63.200 0.002 0.000 1.172 3 S HN 0.361 8.673 8.310 0.005 0.000 0.539 4 G N 0.383 109.183 108.800 0.000 0.000 3.639 4 G HA2 0.129 4.089 3.960 0.000 0.000 0.279 4 G HA3 0.129 4.089 3.960 -0.000 0.000 0.279 4 G C -0.810 174.090 174.900 0.001 0.000 1.312 4 G CA -0.148 44.952 45.100 0.000 0.000 1.355 4 G HN 0.035 8.325 8.290 0.000 0.000 0.595 5 S N 0.631 116.332 115.700 0.002 0.000 2.480 5 S HA 0.019 4.491 4.470 0.002 0.000 0.286 5 S C 0.226 174.828 174.600 0.003 0.000 1.180 5 S CA -0.694 57.508 58.200 0.003 0.000 1.075 5 S CB 1.152 64.354 63.200 0.003 0.000 0.996 5 S HN -0.861 7.352 8.310 0.003 0.098 0.487 6 S N 5.378 121.079 115.700 0.002 0.000 2.931 6 S HA -0.218 4.253 4.470 0.002 0.000 0.342 6 S C 0.796 175.398 174.600 0.003 0.000 1.220 6 S CA 1.143 59.344 58.200 0.003 0.000 1.045 6 S CB 0.141 63.342 63.200 0.002 0.000 0.758 6 S HN 0.546 8.857 8.310 0.002 0.000 0.508 7 G N 6.609 115.412 108.800 0.004 0.000 4.278 7 G HA2 -0.187 3.776 3.960 0.004 0.000 0.160 7 G HA3 -0.187 3.777 3.960 0.005 0.000 0.160 7 G C -0.967 173.936 174.900 0.005 0.000 2.002 7 G CA 0.183 45.286 45.100 0.005 0.000 1.013 7 G HN -0.102 8.190 8.290 0.003 0.000 0.315 8 E N 0.731 120.935 120.200 0.006 0.000 2.294 8 E HA -0.517 3.837 4.350 0.007 0.000 0.228 8 E C -1.366 175.239 176.600 0.008 0.000 1.253 8 E CA 0.638 57.042 56.400 0.007 0.000 0.716 8 E CB -0.837 28.866 29.700 0.005 0.000 1.184 8 E HN -0.040 8.323 8.360 0.006 0.000 0.374 9 K N -0.049 120.357 120.400 0.010 0.000 2.284 9 K HA 0.021 4.347 4.320 0.010 0.000 0.287 9 K C 0.243 176.852 176.600 0.016 0.000 1.081 9 K CA -0.472 55.821 56.287 0.011 0.000 0.910 9 K CB -0.745 31.761 32.500 0.010 0.000 1.088 9 K HN -0.156 8.090 8.250 0.010 0.010 0.478 10 A N 7.227 130.057 122.820 0.016 0.000 2.613 10 A HA -0.191 4.143 4.320 0.024 0.000 0.230 10 A C -0.222 177.379 177.584 0.028 0.000 1.051 10 A CA 0.901 52.951 52.037 0.022 0.000 0.754 10 A CB 0.507 19.519 19.000 0.020 0.000 0.979 10 A HN 0.412 8.570 8.150 0.013 0.000 0.510 11 E N 3.159 123.384 120.200 0.042 0.000 2.102 11 E HA 0.027 4.399 4.350 0.037 0.000 0.263 11 E C -0.663 175.973 176.600 0.061 0.000 0.894 11 E CA -0.595 55.836 56.400 0.052 0.000 0.746 11 E CB 0.611 30.354 29.700 0.072 0.000 1.129 11 E HN 0.127 8.514 8.360 0.046 0.000 0.416 12 D N 3.209 123.631 120.400 0.037 0.000 2.158 12 D HA -0.222 4.440 4.640 0.037 0.000 0.197 12 D C -0.257 176.061 176.300 0.030 0.000 0.995 12 D CA 1.781 55.798 54.000 0.029 0.000 0.846 12 D CB 0.442 41.246 40.800 0.007 0.000 0.941 12 D HN 0.459 8.844 8.370 0.025 0.000 0.456 13 C N -2.270 117.038 119.300 0.013 0.000 2.626 13 C HA 0.143 4.562 4.460 -0.068 0.000 0.310 13 C C -0.404 174.595 174.990 0.014 0.000 1.191 13 C CA -0.929 58.056 59.018 -0.055 0.000 1.517 13 C CB 2.203 29.862 27.740 -0.135 0.000 2.102 13 C HN -0.390 7.835 8.230 0.016 0.014 0.479 14 W N 3.464 124.750 121.300 -0.024 0.000 2.952 14 W HA 0.221 4.869 4.660 -0.021 0.000 0.251 14 W C 0.385 176.887 176.519 -0.028 0.000 1.144 14 W CA 0.324 57.653 57.345 -0.026 0.000 1.551 14 W CB 0.397 29.838 29.460 -0.032 0.000 0.978 14 W HN 0.212 8.087 8.180 -0.509 0.000 0.648 15 E N 0.421 120.015 120.200 -1.009 0.000 2.273 15 E HA -0.408 3.597 4.350 -0.575 0.000 0.198 15 E C 0.152 176.568 176.600 -0.306 0.000 1.002 15 E CA 1.979 57.854 56.400 -0.874 0.000 0.828 15 E CB -1.747 27.221 29.700 -1.220 0.000 0.747 15 E HN 0.277 7.419 8.360 -2.030 0.000 0.491 16 L N -3.992 117.090 121.223 -0.235 0.000 2.201 16 L HA -0.180 4.084 4.340 -0.126 0.000 0.212 16 L C 1.397 178.243 176.870 -0.040 0.000 1.105 16 L CA 1.503 56.272 54.840 -0.119 0.000 0.775 16 L CB -0.227 41.772 42.059 -0.100 0.000 0.913 16 L HN -0.518 7.488 8.230 -0.291 0.049 0.440 17 Q N -3.711 116.096 119.800 0.011 0.000 2.204 17 Q HA -0.107 4.248 4.340 0.026 0.000 0.198 17 Q C 0.938 176.977 176.000 0.065 0.000 0.946 17 Q CA 0.597 56.428 55.803 0.048 0.000 0.859 17 Q CB 1.295 30.081 28.738 0.080 0.000 0.946 17 Q HN -0.255 7.878 8.270 0.022 0.151 0.474 18 I N 1.810 122.447 120.570 0.111 0.000 2.588 18 I HA -0.127 4.109 4.170 0.109 0.000 0.283 18 I C -0.963 175.194 176.117 0.067 0.000 1.119 18 I CA 0.352 61.727 61.300 0.126 0.000 1.419 18 I CB 0.719 38.870 38.000 0.251 0.000 1.394 18 I HN -0.642 7.654 8.210 0.143 0.000 0.562 19 S N 8.045 123.780 115.700 0.059 0.000 2.549 19 S HA -0.007 4.478 4.470 0.024 0.000 0.278 19 S C -0.267 174.353 174.600 0.034 0.000 1.344 19 S CA -0.289 57.934 58.200 0.038 0.000 1.025 19 S CB -0.190 63.033 63.200 0.038 0.000 0.851 19 S HN 0.120 8.469 8.310 0.066 0.000 0.530 20 P HA -0.026 4.391 4.420 -0.004 0.000 0.221 20 P C 1.270 178.585 177.300 0.025 0.000 1.150 20 P CA 2.271 65.376 63.100 0.008 0.000 0.800 20 P CB 0.388 32.087 31.700 -0.002 0.000 0.787 21 E N -1.657 118.564 120.200 0.035 0.000 2.230 21 E HA -0.067 4.310 4.350 0.045 0.000 0.192 21 E C 2.267 178.926 176.600 0.098 0.000 0.987 21 E CA 2.145 58.575 56.400 0.050 0.000 0.841 21 E CB -0.518 29.200 29.700 0.029 0.000 0.783 21 E HN 0.371 8.724 8.360 0.030 0.025 0.481 22 L N -1.448 119.836 121.223 0.103 0.000 2.093 22 L HA -0.191 4.293 4.340 0.241 0.000 0.208 22 L C 2.255 179.197 176.870 0.119 0.000 1.085 22 L CA 3.064 57.995 54.840 0.152 0.000 0.755 22 L CB -1.075 41.059 42.059 0.125 0.000 0.904 22 L HN -0.061 8.120 8.230 0.076 0.095 0.435 23 L N -0.005 121.276 121.223 0.096 0.000 2.017 23 L HA -0.391 4.031 4.340 0.137 0.000 0.208 23 L C 1.319 178.219 176.870 0.050 0.000 1.073 23 L CA 3.475 58.367 54.840 0.085 0.000 0.745 23 L CB -0.773 41.307 42.059 0.036 0.000 0.894 23 L HN -0.514 7.766 8.230 0.083 0.000 0.432 24 A N -2.695 120.156 122.820 0.053 0.000 1.898 24 A HA -0.390 3.947 4.320 0.027 0.000 0.216 24 A C 1.692 179.318 177.584 0.069 0.000 1.181 24 A CA 3.096 55.161 52.037 0.048 0.000 0.620 24 A CB -0.742 18.286 19.000 0.048 0.000 0.819 24 A HN -0.557 7.627 8.150 0.057 0.000 0.442 25 H N -0.250 118.826 119.070 0.010 0.000 2.353 25 H HA -0.248 4.311 4.556 0.005 0.000 0.300 25 H C 2.314 177.643 175.328 0.000 0.000 1.090 25 H CA 2.698 58.749 56.048 0.006 0.000 1.327 25 H CB 0.021 29.786 29.762 0.006 0.000 1.383 25 H HN -0.078 8.313 8.280 0.185 0.000 0.508 26 G N -1.110 107.484 108.800 -0.343 0.000 2.454 26 G HA2 -0.291 3.295 3.960 -0.623 0.000 0.214 26 G HA3 -0.291 3.507 3.960 -0.271 0.000 0.214 26 G C 1.122 175.893 174.900 -0.215 0.000 1.217 26 G CA 1.225 46.092 45.100 -0.388 0.000 0.799 26 G HN 0.325 8.437 8.290 -0.115 0.109 0.538 27 R N 1.621 122.053 120.500 -0.113 0.000 2.133 27 R HA -0.527 3.747 4.340 -0.111 0.000 0.245 27 R C 2.066 178.327 176.300 -0.065 0.000 1.137 27 R CA 3.659 59.711 56.100 -0.079 0.000 0.947 27 R CB -0.265 30.020 30.300 -0.026 0.000 0.865 27 R HN -0.150 8.078 8.270 -0.070 0.000 0.437 28 Q N -1.585 118.190 119.800 -0.041 0.000 2.062 28 Q HA -0.328 4.014 4.340 0.004 0.000 0.209 28 Q C 2.161 178.149 176.000 -0.020 0.000 0.996 28 Q CA 3.470 59.267 55.803 -0.010 0.000 0.859 28 Q CB -0.712 28.039 28.738 0.021 0.000 0.920 28 Q HN -0.346 7.906 8.270 -0.036 -0.003 0.415 29 K N -1.239 119.125 120.400 -0.060 0.000 2.074 29 K HA -0.326 3.988 4.320 -0.010 0.000 0.209 29 K C 2.873 179.453 176.600 -0.034 0.000 1.048 29 K CA 3.208 59.464 56.287 -0.052 0.000 0.926 29 K CB -0.479 31.949 32.500 -0.119 0.000 0.713 29 K HN -0.671 7.517 8.250 -0.104 0.000 0.444 30 I N -1.010 119.524 120.570 -0.060 0.000 2.252 30 I HA -0.445 3.739 4.170 0.023 0.000 0.245 30 I C 1.979 178.105 176.117 0.014 0.000 1.102 30 I CA 3.383 64.672 61.300 -0.018 0.000 1.385 30 I CB -0.045 37.898 38.000 -0.096 0.000 1.064 30 I HN -0.398 7.669 8.210 -0.103 0.081 0.414 31 L N 0.129 121.351 121.223 -0.002 0.000 1.943 31 L HA -0.520 3.818 4.340 -0.003 0.000 0.215 31 L C 1.364 178.262 176.870 0.047 0.000 1.074 31 L CA 3.823 58.673 54.840 0.017 0.000 0.759 31 L CB -0.351 41.723 42.059 0.026 0.000 0.888 31 L HN 0.236 8.376 8.230 -0.021 0.077 0.433 32 D N -1.493 118.934 120.400 0.045 0.000 2.157 32 D HA -0.428 4.252 4.640 0.067 0.000 0.191 32 D C 2.263 178.596 176.300 0.056 0.000 1.004 32 D CA 3.636 57.668 54.000 0.054 0.000 0.854 32 D CB -0.012 40.813 40.800 0.042 0.000 0.936 32 D HN -0.303 8.087 8.370 0.033 0.000 0.446 33 L N -1.890 119.359 121.223 0.044 0.000 2.083 33 L HA -0.250 4.115 4.340 0.043 0.000 0.209 33 L C 0.934 177.834 176.870 0.050 0.000 1.083 33 L CA 3.140 58.007 54.840 0.044 0.000 0.752 33 L CB 0.014 42.098 42.059 0.042 0.000 0.899 33 L HN -0.626 7.623 8.230 0.036 0.003 0.433 34 L N -3.945 117.306 121.223 0.047 0.000 2.376 34 L HA -0.384 3.967 4.340 0.018 0.000 0.219 34 L C 1.567 178.512 176.870 0.125 0.000 1.133 34 L CA 2.559 57.419 54.840 0.033 0.000 0.816 34 L CB -0.814 41.204 42.059 -0.069 0.000 0.933 34 L HN 0.037 8.167 8.230 0.043 0.126 0.449 35 N N -1.522 117.262 118.700 0.140 0.000 2.322 35 N HA -0.087 4.803 4.740 0.250 0.000 0.186 35 N C 1.414 176.993 175.510 0.115 0.000 1.037 35 N CA 2.189 55.342 53.050 0.173 0.000 0.869 35 N CB 0.515 39.094 38.487 0.155 0.000 1.036 35 N HN -0.506 7.758 8.380 0.104 0.179 0.439 36 E N -1.580 118.669 120.200 0.083 0.000 2.076 36 E HA -0.015 4.372 4.350 0.061 0.000 0.190 36 E C 0.970 177.604 176.600 0.056 0.000 0.979 36 E CA 0.941 57.379 56.400 0.062 0.000 0.807 36 E CB 0.879 30.608 29.700 0.050 0.000 0.761 36 E HN 0.028 8.436 8.360 0.080 0.000 0.454 37 G N -0.826 108.005 108.800 0.053 0.000 2.544 37 G HA2 -0.013 3.968 3.960 0.035 0.000 0.242 37 G HA3 -0.013 4.059 3.960 0.036 -0.090 0.242 37 G C -1.727 173.201 174.900 0.046 0.000 1.247 37 G CA -0.207 44.918 45.100 0.042 0.000 0.840 37 G HN -0.372 7.848 8.290 0.056 0.103 0.578 38 S N 3.716 119.436 115.700 0.034 0.000 2.747 38 S HA 0.317 4.817 4.470 0.050 0.000 0.300 38 S C 0.825 175.438 174.600 0.021 0.000 1.121 38 S CA -2.083 56.138 58.200 0.035 0.000 0.995 38 S CB 2.961 66.179 63.200 0.031 0.000 1.113 38 S HN 0.041 8.674 8.310 0.027 -0.307 0.547 39 A N 3.778 126.611 122.820 0.022 0.000 1.873 39 A HA -0.484 3.835 4.320 -0.002 0.000 0.219 39 A C 1.719 179.298 177.584 -0.008 0.000 1.269 39 A CA 3.919 55.960 52.037 0.006 0.000 0.671 39 A CB -0.656 18.351 19.000 0.012 0.000 0.842 39 A HN 0.669 8.839 8.150 0.034 0.000 0.460 40 R N -1.714 118.785 120.500 -0.002 0.000 2.143 40 R HA -0.326 4.007 4.340 -0.012 0.000 0.239 40 R C 1.677 177.971 176.300 -0.010 0.000 1.126 40 R CA 3.407 59.502 56.100 -0.007 0.000 0.927 40 R CB -1.459 28.841 30.300 -0.000 0.000 0.860 40 R HN 0.355 8.628 8.270 0.005 0.000 0.433 41 D N -3.141 117.258 120.400 -0.002 0.000 2.133 41 D HA -0.311 4.329 4.640 -0.000 0.000 0.192 41 D C 2.777 179.070 176.300 -0.012 0.000 1.001 41 D CA 3.204 57.204 54.000 -0.001 0.000 0.844 41 D CB -0.455 40.350 40.800 0.009 0.000 0.944 41 D HN -0.049 8.323 8.370 0.004 0.000 0.447 42 L N -0.381 120.829 121.223 -0.022 0.000 2.013 42 L HA -0.441 3.874 4.340 -0.040 0.000 0.212 42 L C 2.232 179.054 176.870 -0.079 0.000 1.073 42 L CA 2.943 57.751 54.840 -0.054 0.000 0.753 42 L CB -0.490 41.523 42.059 -0.077 0.000 0.890 42 L HN 0.350 8.503 8.230 -0.014 0.068 0.432 43 R N -3.749 116.711 120.500 -0.067 0.000 2.174 43 R HA -0.418 3.865 4.340 -0.095 0.000 0.253 43 R C 1.778 178.045 176.300 -0.056 0.000 1.165 43 R CA 2.857 58.916 56.100 -0.069 0.000 0.984 43 R CB -0.617 29.656 30.300 -0.045 0.000 0.873 43 R HN -0.048 8.117 8.270 -0.051 0.075 0.456 44 S N -1.957 113.722 115.700 -0.036 0.000 2.368 44 S HA -0.184 4.275 4.470 -0.018 0.000 0.225 44 S C 0.698 175.290 174.600 -0.014 0.000 1.030 44 S CA 1.543 59.731 58.200 -0.019 0.000 0.999 44 S CB 0.299 63.496 63.200 -0.006 0.000 0.844 44 S HN -0.524 7.617 8.310 -0.031 0.151 0.459 45 L N 0.150 121.365 121.223 -0.014 0.000 2.529 45 L HA -0.268 4.116 4.340 0.073 0.000 0.287 45 L C -0.689 176.189 176.870 0.014 0.000 1.241 45 L CA 0.841 55.702 54.840 0.035 0.000 0.857 45 L CB 0.329 42.417 42.059 0.048 0.000 1.113 45 L HN -0.271 7.836 8.230 -0.029 0.106 0.504 46 Q N 2.177 122.035 119.800 0.096 0.000 2.352 46 Q HA -0.151 4.199 4.340 0.015 0.000 0.260 46 Q C 0.221 176.266 176.000 0.076 0.000 0.976 46 Q CA 1.239 57.081 55.803 0.066 0.000 0.881 46 Q CB 0.350 29.125 28.738 0.062 0.000 1.235 46 Q HN 0.372 8.733 8.270 0.153 0.000 0.419 47 R N -3.788 116.713 120.500 0.003 0.000 3.776 47 R HA -0.306 4.016 4.340 -0.030 0.000 0.312 47 R C -1.600 174.603 176.300 -0.162 0.000 1.181 47 R CA 0.657 56.741 56.100 -0.027 0.000 0.836 47 R CB -2.177 28.169 30.300 0.078 0.000 1.324 47 R HN 0.433 8.698 8.270 -0.009 0.000 0.501 48 I N -2.998 117.459 120.570 -0.187 0.000 2.689 48 I HA 0.217 4.216 4.170 -0.285 0.000 0.299 48 I C -0.626 175.403 176.117 -0.145 0.000 1.059 48 I CA -2.314 58.835 61.300 -0.251 0.000 1.055 48 I CB 2.078 39.864 38.000 -0.356 0.000 1.243 48 I HN -0.801 7.309 8.210 -0.123 0.027 0.425 49 G N 1.440 110.162 108.800 -0.130 0.000 3.105 49 G HA2 0.533 4.450 3.960 -0.072 0.000 0.277 49 G HA3 0.533 4.451 3.960 -0.070 0.000 0.277 49 G C -2.016 172.841 174.900 -0.071 0.000 1.375 49 G CA -1.146 43.904 45.100 -0.083 0.000 0.962 49 G HN -0.178 8.019 8.290 -0.154 0.000 0.541 50 P HA -0.015 4.385 4.420 -0.033 0.000 0.223 50 P C 1.167 178.450 177.300 -0.028 0.000 1.151 50 P CA 1.508 64.588 63.100 -0.033 0.000 0.787 50 P CB 0.643 32.330 31.700 -0.022 0.000 0.788 51 K N -0.173 120.208 120.400 -0.032 0.000 1.991 51 K HA -0.138 4.176 4.320 -0.010 0.000 0.208 51 K C 2.141 178.723 176.600 -0.030 0.000 1.038 51 K CA 3.200 59.473 56.287 -0.023 0.000 0.943 51 K CB -0.371 32.117 32.500 -0.021 0.000 0.736 51 K HN 0.035 8.223 8.250 -0.039 0.039 0.440 52 K N -1.123 119.243 120.400 -0.057 0.000 2.034 52 K HA -0.423 3.862 4.320 -0.060 0.000 0.214 52 K C 2.297 178.852 176.600 -0.076 0.000 1.051 52 K CA 3.827 60.066 56.287 -0.080 0.000 0.931 52 K CB -0.420 31.997 32.500 -0.139 0.000 0.715 52 K HN 0.025 8.236 8.250 -0.064 0.000 0.446 53 A N -1.431 121.338 122.820 -0.084 0.000 1.884 53 A HA -0.452 3.815 4.320 -0.088 0.000 0.219 53 A C 2.135 179.713 177.584 -0.009 0.000 1.197 53 A CA 3.783 55.783 52.037 -0.062 0.000 0.637 53 A CB -1.027 17.939 19.000 -0.057 0.000 0.827 53 A HN -0.475 7.618 8.150 -0.094 0.000 0.450 54 Q N -3.177 116.625 119.800 0.004 0.000 2.226 54 Q HA -0.250 4.116 4.340 0.043 0.000 0.204 54 Q C 2.477 178.517 176.000 0.066 0.000 0.975 54 Q CA 2.860 58.684 55.803 0.035 0.000 0.866 54 Q CB -0.590 28.164 28.738 0.026 0.000 0.915 54 Q HN -0.153 8.111 8.270 -0.011 0.000 0.440 55 L N -0.782 120.472 121.223 0.052 0.000 2.095 55 L HA -0.265 4.149 4.340 0.123 0.000 0.204 55 L C 2.180 179.133 176.870 0.139 0.000 1.080 55 L CA 2.648 57.542 54.840 0.091 0.000 0.759 55 L CB -0.043 42.043 42.059 0.045 0.000 0.914 55 L HN -0.309 7.771 8.230 0.017 0.161 0.439 56 I N -2.115 118.494 120.570 0.065 0.000 2.439 56 I HA -0.429 3.772 4.170 0.052 0.000 0.251 56 I C 1.753 178.025 176.117 0.259 0.000 1.139 56 I CA 4.083 65.424 61.300 0.069 0.000 1.438 56 I CB -0.171 37.765 38.000 -0.106 0.000 1.085 56 I HN 0.092 8.309 8.210 0.011 0.000 0.427 57 V N 0.830 120.858 119.914 0.191 0.000 2.331 57 V HA -0.398 3.875 4.120 0.255 0.000 0.242 57 V C 1.880 178.112 176.094 0.229 0.000 1.034 57 V CA 4.269 66.693 62.300 0.207 0.000 1.027 57 V CB -0.054 31.841 31.823 0.120 0.000 0.667 57 V HN 0.132 8.375 8.190 0.121 0.019 0.457 58 G N -1.713 107.201 108.800 0.191 0.000 2.516 58 G HA2 -0.298 3.901 3.960 0.122 0.000 0.221 58 G HA3 -0.298 3.799 3.960 0.147 -0.049 0.221 58 G C 0.186 175.229 174.900 0.239 0.000 1.107 58 G CA 2.000 47.203 45.100 0.170 0.000 0.747 58 G HN 0.002 8.274 8.290 0.159 0.114 0.567 59 W N 1.600 122.985 121.300 0.143 0.000 2.560 59 W HA -0.069 4.731 4.660 0.234 0.000 0.303 59 W C 0.719 177.337 176.519 0.165 0.000 1.151 59 W CA 1.927 59.385 57.345 0.187 0.000 1.426 59 W CB 0.416 29.974 29.460 0.163 0.000 1.135 59 W HN -0.875 7.515 8.180 0.466 0.070 0.522 60 R N -0.320 120.507 120.500 0.545 0.000 2.103 60 R HA -0.465 4.141 4.340 0.111 -0.200 0.242 60 R C 2.540 178.903 176.300 0.106 0.000 1.142 60 R CA 2.907 59.120 56.100 0.189 0.000 0.960 60 R CB -1.011 29.347 30.300 0.096 0.000 0.858 60 R HN -0.802 7.860 8.270 0.654 0.000 0.439 61 E N -1.502 118.770 120.200 0.120 0.000 2.197 61 E HA -0.323 4.055 4.350 0.047 0.000 0.205 61 E C 1.911 178.509 176.600 -0.004 0.000 1.029 61 E CA 2.584 59.016 56.400 0.054 0.000 0.828 61 E CB -0.306 29.427 29.700 0.056 0.000 0.737 61 E HN -0.290 8.170 8.360 0.179 0.007 0.464 62 L N -3.701 117.500 121.223 -0.037 0.000 2.379 62 L HA -0.007 4.259 4.340 -0.122 0.000 0.190 62 L C 1.468 178.221 176.870 -0.195 0.000 1.111 62 L CA 1.029 55.778 54.840 -0.152 0.000 0.820 62 L CB 0.757 42.661 42.059 -0.259 0.000 1.046 62 L HN -0.536 7.579 8.230 0.007 0.120 0.485 63 H N -3.438 115.487 119.070 -0.243 0.000 2.319 63 H HA -0.228 4.218 4.556 -0.183 0.000 0.299 63 H C 0.644 175.913 175.328 -0.097 0.000 1.092 63 H CA 2.685 58.620 56.048 -0.188 0.000 1.302 63 H CB 0.889 30.535 29.762 -0.194 0.000 1.373 63 H HN -0.114 8.071 8.280 -0.158 0.000 0.497 64 G N -2.351 106.462 108.800 0.022 0.000 2.306 64 G HA2 -0.178 3.801 3.960 -0.042 0.000 0.262 64 G HA3 -0.178 3.756 3.960 -0.043 0.000 0.262 64 G C -2.884 171.879 174.900 -0.227 0.000 1.263 64 G CA -0.696 44.367 45.100 -0.062 0.000 1.088 64 G HN -0.389 7.818 8.290 0.067 0.124 0.489 65 P HA 0.133 4.568 4.420 -0.160 -0.112 0.272 65 P C -1.259 175.870 177.300 -0.284 0.000 1.230 65 P CA -0.459 62.535 63.100 -0.177 0.000 0.788 65 P CB 0.565 32.256 31.700 -0.015 0.000 0.949 66 F N -0.205 119.781 119.950 0.060 0.000 2.410 66 F HA 0.107 4.746 4.527 0.040 -0.088 0.349 66 F C 0.893 176.708 175.800 0.024 0.000 1.117 66 F CA -0.663 57.354 58.000 0.028 0.000 1.104 66 F CB 0.538 39.527 39.000 -0.019 0.000 1.122 66 F HN -0.553 8.131 8.300 0.265 -0.225 0.483 67 S N 2.911 118.710 115.700 0.165 0.000 2.474 67 S HA -0.189 4.335 4.470 0.091 0.000 0.235 67 S C -1.018 173.641 174.600 0.098 0.000 0.997 67 S CA 1.871 60.135 58.200 0.106 0.000 0.949 67 S CB 0.361 63.606 63.200 0.076 0.000 0.766 67 S HN 0.398 8.946 8.310 0.150 -0.148 0.517 68 Q N -4.735 115.135 119.800 0.117 0.000 2.594 68 Q HA 0.112 4.486 4.340 0.057 0.000 0.278 68 Q C -1.321 174.699 176.000 0.034 0.000 0.961 68 Q CA -0.884 54.958 55.803 0.064 0.000 0.844 68 Q CB 1.649 30.410 28.738 0.038 0.000 1.475 68 Q HN -1.059 7.408 8.270 0.172 -0.094 0.389 69 V N 2.955 122.864 119.914 -0.009 0.000 2.324 69 V HA -0.557 3.490 4.120 -0.122 0.000 0.250 69 V C 1.812 177.860 176.094 -0.077 0.000 1.060 69 V CA 3.586 65.847 62.300 -0.065 0.000 1.042 69 V CB -0.698 31.096 31.823 -0.049 0.000 0.650 69 V HN 0.636 8.826 8.190 0.001 0.000 0.450 70 E N 0.259 120.436 120.200 -0.038 0.000 2.187 70 E HA -0.360 3.969 4.350 -0.035 0.000 0.199 70 E C 1.856 178.418 176.600 -0.064 0.000 1.004 70 E CA 3.084 59.461 56.400 -0.038 0.000 0.813 70 E CB -0.807 28.881 29.700 -0.019 0.000 0.736 70 E HN 0.494 8.831 8.360 -0.020 0.010 0.468 71 D N 0.080 120.450 120.400 -0.051 0.000 2.191 71 D HA -0.335 4.280 4.640 -0.041 0.000 0.195 71 D C 2.652 178.827 176.300 -0.209 0.000 1.003 71 D CA 3.061 57.027 54.000 -0.057 0.000 0.867 71 D CB -0.524 40.356 40.800 0.133 0.000 0.926 71 D HN -0.298 7.924 8.370 -0.017 0.137 0.450 72 L N -1.194 119.866 121.223 -0.272 0.000 2.034 72 L HA -0.506 3.554 4.340 -0.466 0.000 0.217 72 L C 2.191 178.912 176.870 -0.249 0.000 1.077 72 L CA 2.959 57.605 54.840 -0.324 0.000 0.769 72 L CB -0.446 41.479 42.059 -0.224 0.000 0.890 72 L HN 0.214 8.161 8.230 -0.242 0.138 0.435 73 E N -1.170 118.937 120.200 -0.155 0.000 2.108 73 E HA -0.447 3.850 4.350 -0.083 0.003 0.203 73 E C 2.725 179.242 176.600 -0.138 0.000 1.022 73 E CA 3.054 59.389 56.400 -0.107 0.000 0.823 73 E CB -0.352 29.311 29.700 -0.062 0.000 0.744 73 E HN -0.035 8.156 8.360 -0.126 0.094 0.456 74 R N -3.065 117.315 120.500 -0.199 0.000 2.081 74 R HA -0.281 4.012 4.340 -0.079 0.000 0.235 74 R C 0.827 176.898 176.300 -0.382 0.000 1.131 74 R CA 1.475 57.442 56.100 -0.223 0.000 0.960 74 R CB 0.208 30.364 30.300 -0.240 0.000 0.856 74 R HN -0.302 7.745 8.270 -0.199 0.103 0.436 75 V N -0.094 119.424 119.914 -0.660 0.000 2.644 75 V HA -0.315 3.219 4.120 -0.977 0.000 0.305 75 V C 0.089 176.123 176.094 -0.101 0.000 1.053 75 V CA 1.336 63.291 62.300 -0.574 0.000 1.186 75 V CB 0.287 31.836 31.823 -0.456 0.000 0.895 75 V HN -0.515 7.189 8.190 -0.627 0.109 0.490 76 E N 7.975 128.260 120.200 0.141 0.000 2.442 76 E HA -0.250 4.164 4.350 0.106 0.000 0.262 76 E C 1.383 178.019 176.600 0.060 0.000 1.004 76 E CA 2.026 58.505 56.400 0.132 0.000 0.928 76 E CB 0.222 30.037 29.700 0.193 0.000 0.937 76 E HN 0.307 8.884 8.360 0.362 0.000 0.446 77 G N 3.471 112.293 108.800 0.038 0.000 2.396 77 G HA2 -0.370 3.601 3.960 0.017 0.000 0.242 77 G HA3 -0.370 3.600 3.960 0.016 0.000 0.242 77 G C -0.908 173.986 174.900 -0.010 0.000 1.069 77 G CA 0.493 45.602 45.100 0.015 0.000 0.633 77 G HN 0.439 8.756 8.290 0.045 0.000 0.517 78 I N 3.094 123.646 120.570 -0.031 0.000 2.312 78 I HA 0.085 4.231 4.170 -0.041 0.000 0.290 78 I C -1.170 174.917 176.117 -0.050 0.000 1.008 78 I CA -0.604 60.664 61.300 -0.053 0.000 1.226 78 I CB 0.746 38.689 38.000 -0.095 0.000 1.371 78 I HN -0.827 7.238 8.210 -0.030 0.127 0.468 79 T N 6.198 120.736 114.554 -0.027 0.000 2.923 79 T HA 0.282 4.616 4.350 -0.027 0.000 0.281 79 T C 1.307 176.000 174.700 -0.012 0.000 0.995 79 T CA -2.418 59.671 62.100 -0.018 0.000 0.985 79 T CB 2.430 71.296 68.868 -0.003 0.000 1.114 79 T HN 0.096 8.325 8.240 -0.019 0.000 0.548 80 G N 0.980 109.776 108.800 -0.007 0.000 2.485 80 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.221 80 G HA3 -0.239 3.722 3.960 0.003 0.000 0.221 80 G C 1.016 175.933 174.900 0.029 0.000 1.115 80 G CA 2.183 47.286 45.100 0.004 0.000 0.751 80 G HN 0.607 8.892 8.290 -0.008 0.000 0.567 81 K N 0.067 120.484 120.400 0.029 0.000 1.991 81 K HA -0.197 4.160 4.320 0.061 0.000 0.208 81 K C 2.082 178.714 176.600 0.053 0.000 1.038 81 K CA 2.454 58.768 56.287 0.045 0.000 0.943 81 K CB -0.895 31.625 32.500 0.033 0.000 0.736 81 K HN -0.726 7.499 8.250 0.018 0.036 0.440 82 Q N -1.789 118.031 119.800 0.034 0.000 2.118 82 Q HA -0.329 4.032 4.340 0.035 0.000 0.211 82 Q C 2.688 178.734 176.000 0.077 0.000 0.998 82 Q CA 3.201 59.025 55.803 0.035 0.000 0.872 82 Q CB -0.545 28.195 28.738 0.003 0.000 0.925 82 Q HN 0.197 8.480 8.270 0.022 0.000 0.414 83 M N -4.681 114.963 119.600 0.073 0.000 2.229 83 M HA -0.256 4.363 4.480 0.231 0.000 0.264 83 M C 1.666 178.051 176.300 0.143 0.000 1.063 83 M CA 3.337 58.718 55.300 0.136 0.000 1.114 83 M CB -1.013 31.620 32.600 0.056 0.000 1.387 83 M HN -0.067 8.242 8.290 0.038 0.003 0.420 84 E N 0.833 121.103 120.200 0.117 0.000 2.047 84 E HA -0.299 4.172 4.350 0.202 0.000 0.191 84 E C 2.729 179.407 176.600 0.129 0.000 0.987 84 E CA 3.283 59.788 56.400 0.175 0.000 0.799 84 E CB -0.435 29.380 29.700 0.193 0.000 0.752 84 E HN 0.064 8.334 8.360 0.094 0.147 0.449 85 S N -0.496 115.253 115.700 0.082 0.000 2.399 85 S HA -0.231 4.200 4.470 -0.064 0.000 0.231 85 S C 2.101 176.675 174.600 -0.043 0.000 1.022 85 S CA 3.218 61.415 58.200 -0.005 0.000 0.983 85 S CB -0.281 62.933 63.200 0.023 0.000 0.803 85 S HN 0.308 8.676 8.310 0.096 0.000 0.480 86 F N 4.031 123.919 119.950 -0.103 0.000 2.060 86 F HA -0.239 4.212 4.527 -0.126 0.000 0.295 86 F C 0.877 176.579 175.800 -0.164 0.000 1.120 86 F CA 2.138 60.064 58.000 -0.122 0.000 1.205 86 F CB -0.397 38.547 39.000 -0.094 0.000 0.986 86 F HN -0.704 7.688 8.300 0.187 0.020 0.470 87 L N -1.311 119.442 121.223 -0.782 0.000 2.064 87 L HA -0.646 2.927 4.340 -1.279 0.000 0.216 87 L C 1.951 178.390 176.870 -0.718 0.000 1.077 87 L CA 3.484 57.826 54.840 -0.830 0.000 0.766 87 L CB -0.569 41.313 42.059 -0.294 0.000 0.890 87 L HN -0.143 7.885 8.230 -0.337 0.000 0.435 88 K N -1.534 118.384 120.400 -0.803 0.000 1.985 88 K HA -0.442 2.981 4.320 -1.495 0.000 0.210 88 K C 1.943 178.174 176.600 -0.614 0.000 1.047 88 K CA 3.351 58.974 56.287 -1.106 0.000 0.932 88 K CB -0.197 31.509 32.500 -1.323 0.000 0.716 88 K HN -0.687 7.174 8.250 -0.625 0.014 0.439 89 A N -1.689 120.885 122.820 -0.410 0.000 1.893 89 A HA -0.485 3.713 4.320 -0.204 0.000 0.222 89 A C 2.199 179.653 177.584 -0.218 0.000 1.309 89 A CA 3.295 55.195 52.037 -0.228 0.000 0.681 89 A CB -1.088 17.866 19.000 -0.077 0.000 0.842 89 A HN -0.509 7.411 8.150 -0.384 0.000 0.468 90 N N -2.614 115.933 118.700 -0.255 0.000 2.051 90 N HA -0.267 4.400 4.740 -0.121 0.000 0.192 90 N C 2.079 177.449 175.510 -0.234 0.000 1.049 90 N CA 2.731 55.656 53.050 -0.208 0.000 0.845 90 N CB 0.097 38.446 38.487 -0.231 0.000 1.031 90 N HN -0.882 7.297 8.380 -0.335 0.000 0.425 91 I N 0.151 120.528 120.570 -0.320 0.000 2.065 91 I HA -0.657 3.377 4.170 -0.226 0.000 0.236 91 I C 1.780 177.784 176.117 -0.188 0.000 1.028 91 I CA 4.723 65.868 61.300 -0.257 0.000 1.299 91 I CB 0.005 37.837 38.000 -0.280 0.000 1.015 91 I HN -0.082 7.876 8.210 -0.420 0.000 0.396 92 L N -3.674 117.400 121.223 -0.248 0.000 2.191 92 L HA -0.311 3.975 4.340 -0.090 0.000 0.212 92 L C 2.364 179.167 176.870 -0.111 0.000 1.103 92 L CA 2.392 57.136 54.840 -0.160 0.000 0.769 92 L CB -0.780 41.152 42.059 -0.213 0.000 0.908 92 L HN 0.271 8.162 8.230 -0.391 0.103 0.438 93 G N -0.848 107.875 108.800 -0.129 0.000 2.464 93 G HA2 -0.231 3.687 3.960 -0.069 0.000 0.217 93 G HA3 -0.231 3.756 3.960 -0.086 -0.079 0.217 93 G C 1.036 175.904 174.900 -0.053 0.000 1.138 93 G CA 1.694 46.744 45.100 -0.083 0.000 0.793 93 G HN -0.324 7.712 8.290 -0.176 0.148 0.539 94 L N 1.188 122.377 121.223 -0.058 0.000 2.042 94 L HA -0.457 3.875 4.340 -0.013 0.000 0.210 94 L C 1.193 178.072 176.870 0.015 0.000 1.076 94 L CA 3.273 58.103 54.840 -0.016 0.000 0.749 94 L CB -0.111 41.936 42.059 -0.021 0.000 0.893 94 L HN 0.345 8.298 8.230 -0.092 0.222 0.432 95 A N -3.828 118.999 122.820 0.012 0.000 1.878 95 A HA -0.201 4.138 4.320 0.031 0.000 0.213 95 A C 2.077 179.663 177.584 0.004 0.000 1.192 95 A CA 2.111 54.159 52.037 0.019 0.000 0.619 95 A CB -0.522 18.492 19.000 0.025 0.000 0.837 95 A HN -0.702 7.445 8.150 -0.005 0.000 0.446 96 A N -1.202 121.612 122.820 -0.010 0.000 1.903 96 A HA -0.258 4.057 4.320 -0.009 0.000 0.219 96 A C 2.271 179.849 177.584 -0.010 0.000 1.191 96 A CA 2.271 54.300 52.037 -0.014 0.000 0.638 96 A CB -0.258 18.726 19.000 -0.027 0.000 0.823 96 A HN -0.446 7.693 8.150 -0.019 0.000 0.451 97 G N -2.688 106.106 108.800 -0.010 0.000 3.741 97 G HA2 0.070 4.027 3.960 -0.006 0.000 0.263 97 G HA3 0.070 4.026 3.960 -0.007 0.000 0.263 97 G C -0.642 174.259 174.900 0.001 0.000 1.175 97 G CA -0.724 44.373 45.100 -0.006 0.000 1.642 97 G HN -0.381 7.900 8.290 -0.014 0.001 0.644 98 Q N 0.000 119.802 119.800 0.003 0.000 2.315 98 Q HA 0.000 4.346 4.340 0.010 0.000 0.214 98 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 98 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 98 Q HN 0.000 8.189 8.270 0.001 0.081 0.481