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 1wtu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNKTELIKAI AQDTELTQVS VSKMLASFEK ITTETVAKGD KVQLTGFLNI DATA SEQUENCE KPVARQARKG FNPQTQEALE IAPSVGVSVK PGESLKKAAE GLKYEDFAK 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 4.476 4.480 -0.007 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 N N -0.840 117.851 118.700 -0.014 0.000 3.458 2 N HA 0.207 4.930 4.740 -0.028 0.000 0.228 2 N C 0.523 176.019 175.510 -0.023 0.000 1.248 2 N CA 0.571 53.608 53.050 -0.020 0.000 1.187 2 N CB 1.034 39.514 38.487 -0.012 0.000 1.130 2 N HN -0.320 8.053 8.380 -0.012 0.000 0.812 3 K N 0.428 120.819 120.400 -0.014 0.000 2.097 3 K HA -0.123 4.188 4.320 -0.014 0.000 0.205 3 K C 1.757 178.349 176.600 -0.013 0.000 1.050 3 K CA 2.913 59.193 56.287 -0.011 0.000 0.938 3 K CB -0.303 32.195 32.500 -0.003 0.000 0.718 3 K HN 0.320 8.564 8.250 -0.009 0.000 0.442 4 T N 1.610 116.157 114.554 -0.012 0.000 2.708 4 T HA -0.240 4.104 4.350 -0.011 0.000 0.266 4 T C 2.108 176.797 174.700 -0.018 0.000 1.037 4 T CA 3.019 65.111 62.100 -0.013 0.000 1.146 4 T CB -0.768 68.094 68.868 -0.010 0.000 0.865 4 T HN -0.146 8.087 8.240 -0.011 0.000 0.435 5 E N 1.227 121.413 120.200 -0.022 0.000 2.035 5 E HA -0.246 4.088 4.350 -0.026 0.000 0.204 5 E C 2.083 178.660 176.600 -0.038 0.000 1.025 5 E CA 3.162 59.544 56.400 -0.030 0.000 0.835 5 E CB -0.268 29.412 29.700 -0.033 0.000 0.764 5 E HN 0.045 8.393 8.360 -0.020 0.000 0.457 6 L N -3.167 118.029 121.223 -0.045 0.000 2.515 6 L HA 0.131 4.435 4.340 -0.059 0.000 0.223 6 L C 1.518 178.365 176.870 -0.038 0.000 1.079 6 L CA 2.149 56.956 54.840 -0.056 0.000 0.857 6 L CB 0.323 42.331 42.059 -0.084 0.000 1.050 6 L HN -0.649 7.555 8.230 -0.044 0.000 0.476 7 I N 0.883 121.438 120.570 -0.026 0.000 2.179 7 I HA -0.587 3.576 4.170 -0.011 0.000 0.242 7 I C 1.252 177.360 176.117 -0.016 0.000 1.088 7 I CA 4.464 65.756 61.300 -0.014 0.000 1.357 7 I CB -0.027 37.968 38.000 -0.007 0.000 1.051 7 I HN -0.341 7.854 8.210 -0.026 0.000 0.409 8 K N -0.751 119.639 120.400 -0.018 0.000 1.973 8 K HA -0.473 3.838 4.320 -0.014 0.000 0.212 8 K C 1.941 178.527 176.600 -0.023 0.000 1.047 8 K CA 3.510 59.786 56.287 -0.018 0.000 0.937 8 K CB -0.116 32.373 32.500 -0.017 0.000 0.721 8 K HN -0.710 7.529 8.250 -0.019 0.000 0.440 9 A N -1.097 121.705 122.820 -0.031 0.000 1.852 9 A HA -0.246 4.267 4.320 -0.035 -0.214 0.217 9 A C 3.181 180.741 177.584 -0.040 0.000 1.215 9 A CA 2.747 54.761 52.037 -0.039 0.000 0.641 9 A CB -0.784 18.184 19.000 -0.052 0.000 0.838 9 A HN -0.504 7.627 8.150 -0.031 0.000 0.450 10 I N -1.098 119.446 120.570 -0.043 0.000 2.493 10 I HA -0.367 3.775 4.170 -0.048 0.000 0.254 10 I C 1.223 177.326 176.117 -0.024 0.000 1.160 10 I CA 1.213 62.489 61.300 -0.040 0.000 1.445 10 I CB 0.022 37.998 38.000 -0.040 0.000 1.086 10 I HN -0.473 7.709 8.210 -0.047 0.000 0.433 11 A N -0.442 122.367 122.820 -0.019 0.000 2.070 11 A HA -0.196 4.203 4.320 -0.008 -0.084 0.220 11 A C 1.427 179.003 177.584 -0.013 0.000 1.159 11 A CA 2.386 54.416 52.037 -0.012 0.000 0.656 11 A CB -0.687 18.308 19.000 -0.009 0.000 0.800 11 A HN -0.447 7.574 8.150 -0.021 0.116 0.453 12 Q N -2.602 117.187 119.800 -0.018 0.000 2.152 12 Q HA -0.336 3.995 4.340 -0.015 0.000 0.206 12 Q C 1.189 177.179 176.000 -0.017 0.000 0.985 12 Q CA 2.643 58.435 55.803 -0.018 0.000 0.863 12 Q CB -0.057 28.667 28.738 -0.023 0.000 0.904 12 Q HN -0.402 7.716 8.270 -0.022 0.139 0.422 13 D N -3.604 116.784 120.400 -0.019 0.000 2.928 13 D HA 0.212 4.844 4.640 -0.014 0.000 0.265 13 D C 0.369 176.662 176.300 -0.011 0.000 1.542 13 D CA 0.719 54.709 54.000 -0.016 0.000 1.133 13 D CB 1.477 42.264 40.800 -0.022 0.000 1.057 13 D HN -0.431 7.815 8.370 -0.022 0.111 0.331 14 T N 0.697 115.245 114.554 -0.010 0.000 2.773 14 T HA 0.016 4.366 4.350 -0.001 0.000 0.337 14 T C 0.917 175.616 174.700 -0.002 0.000 1.086 14 T CA 0.710 62.808 62.100 -0.003 0.000 0.998 14 T CB 0.424 69.294 68.868 0.003 0.000 1.281 14 T HN -0.429 7.802 8.240 -0.015 0.000 0.525 15 E N -3.072 117.130 120.200 0.003 0.000 2.885 15 E HA -0.418 3.896 4.350 0.008 0.041 0.267 15 E C 1.208 177.808 176.600 0.000 0.000 1.100 15 E CA 1.627 58.029 56.400 0.004 0.000 0.779 15 E CB -2.622 27.079 29.700 0.002 0.000 1.383 15 E HN 0.358 8.723 8.360 0.007 0.000 0.443 16 L N -4.711 116.511 121.223 -0.001 0.000 2.166 16 L HA -0.406 4.109 4.340 -0.004 -0.178 0.228 16 L C 0.071 176.940 176.870 -0.002 0.000 1.101 16 L CA 2.518 57.356 54.840 -0.002 0.000 0.821 16 L CB -0.047 42.011 42.059 -0.001 0.000 0.908 16 L HN 0.193 8.359 8.230 -0.000 0.064 0.447 17 T N -10.487 104.067 114.554 -0.000 0.000 2.669 17 T HA 0.092 4.441 4.350 -0.001 0.000 0.283 17 T C -0.477 174.224 174.700 0.002 0.000 1.019 17 T CA -2.285 59.815 62.100 0.000 0.000 1.039 17 T CB 2.342 71.211 68.868 0.001 0.000 1.374 17 T HN -0.936 7.282 8.240 0.001 0.023 0.523 18 Q N -0.312 119.490 119.800 0.002 0.000 2.096 18 Q HA -0.327 4.015 4.340 0.003 0.000 0.208 18 Q C 2.022 178.025 176.000 0.006 0.000 0.993 18 Q CA 3.887 59.692 55.803 0.003 0.000 0.862 18 Q CB -0.369 28.371 28.738 0.003 0.000 0.915 18 Q HN 0.516 8.787 8.270 0.001 0.000 0.416 19 V N -1.605 118.312 119.914 0.006 0.000 2.270 19 V HA -0.310 3.815 4.120 0.008 0.000 0.245 19 V C 1.136 177.236 176.094 0.010 0.000 1.043 19 V CA 2.938 65.242 62.300 0.008 0.000 1.014 19 V CB -0.687 31.140 31.823 0.007 0.000 0.645 19 V HN -0.238 7.955 8.190 0.005 0.000 0.447 20 S N -0.095 115.610 115.700 0.009 0.000 2.351 20 S HA -0.371 4.107 4.470 0.013 0.000 0.220 20 S C 2.177 176.786 174.600 0.014 0.000 1.035 20 S CA 3.299 61.506 58.200 0.012 0.000 1.031 20 S CB -0.222 62.983 63.200 0.009 0.000 0.928 20 S HN -0.269 8.045 8.310 0.007 0.000 0.433 21 V N 1.110 121.031 119.914 0.011 0.000 2.282 21 V HA -0.471 3.738 4.120 0.012 -0.082 0.249 21 V C 1.171 177.275 176.094 0.017 0.000 1.057 21 V CA 3.584 65.890 62.300 0.011 0.000 1.032 21 V CB 0.038 31.863 31.823 0.004 0.000 0.645 21 V HN -0.498 7.696 8.190 0.007 0.000 0.447 22 S N -1.736 113.973 115.700 0.015 0.000 2.383 22 S HA -0.388 4.093 4.470 0.018 0.000 0.229 22 S C 1.847 176.462 174.600 0.026 0.000 1.030 22 S CA 3.772 61.983 58.200 0.018 0.000 1.002 22 S CB -0.336 62.873 63.200 0.015 0.000 0.829 22 S HN -0.565 7.752 8.310 0.012 0.000 0.467 23 K N 0.637 121.052 120.400 0.026 0.000 2.020 23 K HA -0.446 3.893 4.320 0.031 0.000 0.212 23 K C 2.428 179.057 176.600 0.048 0.000 1.050 23 K CA 3.039 59.346 56.287 0.033 0.000 0.929 23 K CB -0.184 32.333 32.500 0.028 0.000 0.714 23 K HN -0.779 7.479 8.250 0.022 0.005 0.443 24 M N -0.887 118.743 119.600 0.050 0.000 2.088 24 M HA -0.370 4.162 4.480 0.086 0.000 0.256 24 M C 2.002 178.363 176.300 0.101 0.000 1.071 24 M CA 2.999 58.344 55.300 0.074 0.000 1.097 24 M CB -0.335 32.297 32.600 0.054 0.000 1.315 24 M HN -0.774 7.465 8.290 0.038 0.074 0.406 25 L N -1.479 119.786 121.223 0.071 0.000 1.970 25 L HA -0.400 3.986 4.340 0.077 0.000 0.212 25 L C 1.495 178.427 176.870 0.104 0.000 1.071 25 L CA 3.559 58.444 54.840 0.075 0.000 0.751 25 L CB -0.247 41.836 42.059 0.040 0.000 0.889 25 L HN -0.617 7.643 8.230 0.049 0.000 0.432 26 A N -4.626 118.239 122.820 0.075 0.000 2.178 26 A HA -0.187 4.175 4.320 0.069 0.000 0.218 26 A C 1.263 178.892 177.584 0.076 0.000 1.157 26 A CA 2.073 54.150 52.037 0.068 0.000 0.689 26 A CB -0.660 18.367 19.000 0.044 0.000 0.787 26 A HN -0.398 7.787 8.150 0.059 0.000 0.465 27 S N -2.925 112.833 115.700 0.097 0.000 2.492 27 S HA 0.021 4.520 4.470 0.049 0.000 0.218 27 S C 1.087 175.753 174.600 0.110 0.000 1.016 27 S CA 1.329 59.578 58.200 0.082 0.000 0.916 27 S CB 0.739 63.983 63.200 0.075 0.000 0.791 27 S HN -0.359 7.808 8.310 0.109 0.208 0.513 28 F N 3.777 123.747 119.950 0.033 0.000 2.335 28 F HA -0.116 4.439 4.527 0.047 0.000 0.296 28 F C 0.696 176.514 175.800 0.029 0.000 1.091 28 F CA 2.621 60.647 58.000 0.043 0.000 1.399 28 F CB 0.591 39.629 39.000 0.063 0.000 1.067 28 F HN -0.311 8.052 8.300 0.281 0.106 0.520 29 E N -0.279 120.070 120.200 0.248 0.000 2.130 29 E HA -0.454 4.005 4.350 0.182 0.000 0.196 29 E C 1.842 178.450 176.600 0.013 0.000 0.998 29 E CA 3.477 59.957 56.400 0.133 0.000 0.806 29 E CB -0.242 29.518 29.700 0.100 0.000 0.738 29 E HN -0.613 7.893 8.360 0.244 0.000 0.459 30 K N -2.203 118.188 120.400 -0.013 0.000 2.243 30 K HA -0.140 4.155 4.320 -0.042 0.000 0.201 30 K C 2.323 178.842 176.600 -0.135 0.000 1.051 30 K CA 1.940 58.194 56.287 -0.054 0.000 0.970 30 K CB -0.225 32.259 32.500 -0.026 0.000 0.755 30 K HN -0.400 7.746 8.250 0.025 0.119 0.465 31 I N -0.171 120.249 120.570 -0.250 0.000 2.142 31 I HA -0.390 3.638 4.170 -0.236 0.000 0.240 31 I C 1.291 177.174 176.117 -0.389 0.000 1.078 31 I CA 3.464 64.535 61.300 -0.383 0.000 1.343 31 I CB 0.189 37.787 38.000 -0.670 0.000 1.046 31 I HN -0.345 7.596 8.210 -0.231 0.130 0.405 32 T N -1.757 112.512 114.554 -0.474 0.000 2.866 32 T HA -0.064 4.109 4.350 -0.295 0.000 0.250 32 T C 1.941 176.554 174.700 -0.145 0.000 1.033 32 T CA 2.920 64.840 62.100 -0.300 0.000 1.145 32 T CB -0.025 68.708 68.868 -0.225 0.000 0.866 32 T HN -0.383 7.488 8.240 -0.616 0.000 0.434 33 T N 2.293 116.787 114.554 -0.099 0.000 2.714 33 T HA -0.428 3.903 4.350 -0.031 0.000 0.268 33 T C 1.703 176.373 174.700 -0.049 0.000 1.036 33 T CA 4.352 66.424 62.100 -0.047 0.000 1.148 33 T CB -0.286 68.567 68.868 -0.025 0.000 0.856 33 T HN -0.548 7.629 8.240 -0.104 0.000 0.462 34 E N -0.667 119.494 120.200 -0.065 0.000 2.012 34 E HA -0.359 3.966 4.350 -0.041 0.000 0.197 34 E C 1.788 178.354 176.600 -0.057 0.000 1.007 34 E CA 3.142 59.509 56.400 -0.056 0.000 0.816 34 E CB -0.318 29.344 29.700 -0.064 0.000 0.762 34 E HN -0.440 7.847 8.360 -0.084 0.023 0.451 35 T N -0.139 114.369 114.554 -0.077 0.000 2.474 35 T HA -0.367 3.948 4.350 -0.059 0.000 0.254 35 T C 2.009 176.677 174.700 -0.053 0.000 1.191 35 T CA 3.037 65.094 62.100 -0.071 0.000 1.231 35 T CB -0.581 68.230 68.868 -0.096 0.000 0.865 35 T HN -0.691 7.437 8.240 -0.101 0.052 0.398 36 V N 2.672 122.554 119.914 -0.053 0.000 2.242 36 V HA -0.572 3.530 4.120 -0.030 0.000 0.257 36 V C 2.384 178.464 176.094 -0.023 0.000 1.073 36 V CA 3.405 65.686 62.300 -0.032 0.000 1.058 36 V CB -1.207 30.603 31.823 -0.021 0.000 0.664 36 V HN -0.300 7.849 8.190 -0.069 0.000 0.451 37 A N -1.603 121.204 122.820 -0.022 0.000 1.859 37 A HA -0.311 4.002 4.320 -0.012 0.000 0.218 37 A C 1.378 178.952 177.584 -0.017 0.000 1.209 37 A CA 2.984 55.011 52.037 -0.016 0.000 0.639 37 A CB -0.386 18.605 19.000 -0.016 0.000 0.835 37 A HN -0.620 7.514 8.150 -0.027 0.000 0.450 38 K N -2.952 117.435 120.400 -0.021 0.000 2.216 38 K HA 0.023 4.334 4.320 -0.015 0.000 0.207 38 K C 1.797 178.384 176.600 -0.022 0.000 1.041 38 K CA 0.948 57.224 56.287 -0.019 0.000 0.966 38 K CB 0.951 33.440 32.500 -0.019 0.000 0.955 38 K HN -0.549 7.686 8.250 -0.025 0.000 0.468 39 G N -0.969 107.814 108.800 -0.029 0.000 3.233 39 G HA2 0.136 4.080 3.960 -0.027 0.000 0.227 39 G HA3 0.136 4.074 3.960 -0.037 0.000 0.227 39 G C 0.213 175.091 174.900 -0.036 0.000 1.175 39 G CA -0.468 44.613 45.100 -0.032 0.000 0.781 39 G HN -0.316 7.955 8.290 -0.032 0.000 0.542 40 D N 0.605 120.985 120.400 -0.033 0.000 2.978 40 D HA -0.330 4.316 4.640 -0.040 -0.031 0.235 40 D C 0.170 176.448 176.300 -0.037 0.000 1.081 40 D CA 2.121 56.101 54.000 -0.034 0.000 0.925 40 D CB -1.175 39.611 40.800 -0.023 0.000 1.070 40 D HN -0.332 7.958 8.370 -0.029 0.063 0.494 41 K N 1.632 122.015 120.400 -0.029 0.000 2.392 41 K HA -0.357 4.115 4.320 -0.026 -0.168 0.259 41 K C -1.540 175.038 176.600 -0.036 0.000 1.141 41 K CA 0.618 56.888 56.287 -0.028 0.000 1.208 41 K CB -1.329 31.158 32.500 -0.021 0.000 0.786 41 K HN -0.077 8.158 8.250 -0.024 0.000 0.498 42 V N 3.273 123.163 119.914 -0.041 0.000 3.300 42 V HA 0.177 4.271 4.120 -0.043 0.000 0.289 42 V C -2.292 173.771 176.094 -0.053 0.000 1.533 42 V CA -1.872 60.398 62.300 -0.051 0.000 1.059 42 V CB 4.214 35.994 31.823 -0.072 0.000 1.161 42 V HN -0.132 8.035 8.190 -0.039 0.000 0.462 43 Q N 1.297 121.066 119.800 -0.051 0.000 2.331 43 Q HA 0.285 4.726 4.340 -0.061 -0.138 0.272 43 Q C -2.004 173.965 176.000 -0.051 0.000 1.062 43 Q CA -1.609 54.166 55.803 -0.048 0.000 0.806 43 Q CB 2.198 30.924 28.738 -0.020 0.000 1.312 43 Q HN 0.121 8.362 8.270 -0.048 0.000 0.431 44 L N 4.268 125.448 121.223 -0.071 0.000 2.462 44 L HA 0.269 4.612 4.340 0.005 0.000 0.255 44 L C -0.457 176.490 176.870 0.129 0.000 1.076 44 L CA -0.049 54.767 54.840 -0.039 0.000 0.920 44 L CB 0.850 42.751 42.059 -0.264 0.000 1.214 44 L HN -0.082 8.005 8.230 -0.089 0.090 0.472 45 T N 5.008 119.640 114.554 0.130 0.000 3.795 45 T HA -0.323 4.087 4.350 0.100 0.000 0.370 45 T C 0.415 175.224 174.700 0.180 0.000 0.761 45 T CA 1.002 63.196 62.100 0.155 0.000 1.923 45 T CB -0.554 68.426 68.868 0.187 0.000 1.795 45 T HN 0.675 8.963 8.240 0.079 0.000 0.762 46 G N -1.884 106.995 108.800 0.132 0.000 2.273 46 G HA2 -0.456 3.554 3.960 0.082 0.000 0.280 46 G HA3 -0.456 3.846 3.960 0.095 -0.284 0.280 46 G C -1.137 173.887 174.900 0.206 0.000 1.047 46 G CA 0.566 45.737 45.100 0.119 0.000 0.869 46 G HN 0.238 8.576 8.290 0.091 0.007 0.502 47 F N -0.738 119.229 119.950 0.028 0.000 2.570 47 F HA 0.257 4.797 4.527 0.022 0.000 0.290 47 F C -2.427 173.400 175.800 0.046 0.000 0.910 47 F CA -0.483 57.537 58.000 0.033 0.000 1.119 47 F CB 3.043 42.067 39.000 0.040 0.000 0.922 47 F HN -0.524 7.800 8.300 0.237 0.118 0.703 48 L N 0.344 121.370 121.223 -0.328 0.000 2.504 48 L HA 0.120 4.338 4.340 -0.204 0.000 0.265 48 L C -2.144 174.611 176.870 -0.192 0.000 0.975 48 L CA -0.376 54.239 54.840 -0.376 0.000 0.864 48 L CB 2.819 44.425 42.059 -0.754 0.000 1.212 48 L HN -0.807 7.276 8.230 -0.245 0.000 0.416 49 N N 5.740 124.385 118.700 -0.091 0.000 2.527 49 N HA 0.260 5.157 4.740 -0.069 -0.199 0.236 49 N C -1.025 174.454 175.510 -0.051 0.000 0.999 49 N CA -0.635 52.379 53.050 -0.059 0.000 0.935 49 N CB 1.100 39.570 38.487 -0.027 0.000 1.132 49 N HN -0.328 8.014 8.380 -0.064 0.000 0.511 50 I N 3.834 124.369 120.570 -0.060 0.000 2.474 50 I HA -0.172 3.978 4.170 -0.034 0.000 0.287 50 I C -1.195 174.905 176.117 -0.028 0.000 1.048 50 I CA 0.747 62.022 61.300 -0.043 0.000 1.383 50 I CB 0.636 38.605 38.000 -0.051 0.000 1.412 50 I HN 0.124 8.209 8.210 -0.076 0.079 0.531 51 K N 5.450 125.840 120.400 -0.017 0.000 2.834 51 K HA 0.496 4.807 4.320 -0.014 0.000 0.259 51 K C -2.845 173.752 176.600 -0.006 0.000 1.158 51 K CA -2.731 53.549 56.287 -0.012 0.000 1.068 51 K CB 2.628 35.123 32.500 -0.009 0.000 1.324 51 K HN 0.034 8.276 8.250 -0.014 0.000 0.552 52 P HA 0.763 5.261 4.420 0.002 -0.077 0.325 52 P C -1.479 175.821 177.300 -0.000 0.000 1.298 52 P CA -1.833 61.266 63.100 -0.001 0.000 0.771 52 P CB 1.576 33.275 31.700 -0.001 0.000 1.389 53 V N -5.159 114.756 119.914 0.002 0.000 3.264 53 V HA 0.263 4.384 4.120 0.001 0.000 0.294 53 V C -1.646 174.450 176.094 0.005 0.000 1.429 53 V CA -1.459 60.842 62.300 0.003 0.000 1.053 53 V CB 3.570 35.396 31.823 0.005 0.000 1.128 53 V HN -0.324 7.868 8.190 0.004 0.000 0.452 54 A N 2.554 125.376 122.820 0.005 0.000 2.312 54 A HA 0.399 4.717 4.320 0.007 0.006 0.310 54 A C -1.088 176.501 177.584 0.008 0.000 1.139 54 A CA -1.056 50.984 52.037 0.006 0.000 0.886 54 A CB 1.950 20.953 19.000 0.005 0.000 1.350 54 A HN 0.167 8.319 8.150 0.004 0.000 0.479 55 R N -0.980 119.526 120.500 0.010 0.000 2.837 55 R HA 0.116 4.461 4.340 0.008 0.000 0.245 55 R C -1.151 175.156 176.300 0.011 0.000 1.712 55 R CA -0.674 55.432 56.100 0.010 0.000 1.539 55 R CB 1.041 31.348 30.300 0.011 0.000 1.490 55 R HN 0.455 8.636 8.270 0.010 0.095 0.667 56 Q N -1.229 118.577 119.800 0.009 0.000 1.011 56 Q HA -0.361 3.983 4.340 0.008 0.000 0.449 56 Q C -1.418 174.589 176.000 0.012 0.000 1.034 56 Q CA 1.227 57.035 55.803 0.009 0.000 0.419 56 Q CB -0.490 28.253 28.738 0.008 0.000 5.307 56 Q HN -0.040 8.234 8.270 0.008 0.000 0.487 57 A N 0.454 123.281 122.820 0.011 0.000 3.094 57 A HA 0.105 4.434 4.320 0.014 0.000 0.288 57 A C -0.350 177.244 177.584 0.017 0.000 1.519 57 A CA -0.740 51.305 52.037 0.013 0.000 1.227 57 A CB -1.340 17.666 19.000 0.010 0.000 1.175 57 A HN 0.251 8.406 8.150 0.009 0.000 0.568 58 R N 2.326 122.838 120.500 0.021 0.000 2.112 58 R HA -0.041 4.312 4.340 0.021 0.000 0.216 58 R C 0.681 177.003 176.300 0.035 0.000 1.080 58 R CA -0.110 56.006 56.100 0.025 0.000 0.996 58 R CB 0.670 30.985 30.300 0.026 0.000 0.902 58 R HN -0.222 8.021 8.270 0.022 0.040 0.449 59 K N -0.657 119.767 120.400 0.040 0.000 5.307 59 K HA -0.293 4.059 4.320 0.053 0.000 0.461 59 K C -0.856 175.791 176.600 0.079 0.000 1.070 59 K CA 1.145 57.462 56.287 0.050 0.000 1.173 59 K CB -1.411 31.107 32.500 0.030 0.000 1.918 59 K HN -0.544 7.728 8.250 0.035 0.000 0.321 60 G N 3.659 112.540 108.800 0.135 0.000 3.705 60 G HA2 -0.034 4.094 3.960 0.279 0.000 0.237 60 G HA3 -0.034 4.014 3.960 0.147 0.000 0.237 60 G C -1.216 173.873 174.900 0.315 0.000 3.926 60 G CA -0.244 44.989 45.100 0.222 0.000 0.492 60 G HN 0.090 8.462 8.290 0.137 0.000 0.257 61 F N -0.280 119.671 119.950 0.002 0.000 2.053 61 F HA -0.370 4.158 4.527 0.002 0.000 0.295 61 F C -1.543 174.258 175.800 0.002 0.000 1.102 61 F CA 0.982 58.983 58.000 0.002 0.000 1.225 61 F CB -0.751 38.251 39.000 0.002 0.000 0.961 61 F HN -0.090 8.635 8.300 0.553 -0.093 0.495 62 N N -1.403 116.644 118.700 -1.088 0.000 3.235 62 N HA 0.040 4.421 4.740 -0.598 0.000 0.329 62 N C -2.834 171.831 175.510 -1.408 0.000 1.303 62 N CA -0.510 51.803 53.050 -1.227 0.000 0.820 62 N CB -0.097 37.748 38.487 -1.070 0.000 1.833 62 N HN -0.588 7.067 8.380 -1.168 0.024 0.370 63 P HA 0.430 4.712 4.420 -0.229 0.000 0.204 63 P C -2.139 175.079 177.300 -0.136 0.000 1.767 63 P CA 0.275 63.165 63.100 -0.349 0.000 1.204 63 P CB 1.161 32.758 31.700 -0.171 0.000 1.889 64 Q N -0.509 119.305 119.800 0.024 0.000 1.858 64 Q HA -0.021 4.399 4.340 0.134 0.000 0.148 64 Q C -0.579 175.646 176.000 0.376 0.000 0.613 64 Q CA 0.872 56.776 55.803 0.169 0.000 0.901 64 Q CB 0.719 29.477 28.738 0.032 0.000 1.050 64 Q HN 0.075 8.365 8.270 0.034 0.000 0.263 65 T N 2.178 117.073 114.554 0.569 0.000 3.607 65 T HA 0.010 4.478 4.350 0.196 0.000 0.225 65 T C -1.283 173.443 174.700 0.043 0.000 0.904 65 T CA -1.165 61.160 62.100 0.376 0.000 0.962 65 T CB -2.408 66.657 68.868 0.328 0.000 1.221 65 T HN -0.097 8.458 8.240 0.526 0.000 0.641 66 Q N 0.820 120.588 119.800 -0.053 0.000 3.211 66 Q HA -0.458 3.607 4.340 -0.459 0.000 0.364 66 Q C -0.434 174.541 176.000 -1.708 0.000 1.317 66 Q CA 0.904 56.268 55.803 -0.731 0.000 0.823 66 Q CB -0.132 28.445 28.738 -0.269 0.000 1.323 66 Q HN -0.638 7.694 8.270 0.261 0.094 0.586 67 E N 3.058 121.928 120.200 -2.216 0.000 0.980 67 E HA -0.418 3.423 4.350 -0.847 0.000 0.327 67 E C -0.885 175.333 176.600 -0.636 0.000 0.537 67 E CA 1.393 57.137 56.400 -1.092 0.000 1.202 67 E CB -0.665 28.864 29.700 -0.285 0.000 0.593 67 E HN 0.289 7.638 8.360 -1.685 0.000 0.345 68 A N 1.769 124.329 122.820 -0.432 0.000 1.667 68 A HA 0.207 4.445 4.320 -0.136 0.000 0.162 68 A C -1.555 176.072 177.584 0.072 0.000 1.513 68 A CA -0.323 51.619 52.037 -0.159 0.000 2.805 68 A CB 1.083 19.917 19.000 -0.277 0.000 3.047 68 A HN -0.241 7.815 8.150 -0.294 -0.082 1.292 69 L N -4.008 117.301 121.223 0.143 0.000 0.656 69 L HA -0.319 4.090 4.340 0.115 0.000 0.356 69 L C -0.867 176.038 176.870 0.058 0.000 1.039 69 L CA 0.579 55.490 54.840 0.118 0.000 1.223 69 L CB 0.355 42.495 42.059 0.134 0.000 0.108 69 L HN 0.317 8.642 8.230 0.158 0.000 0.102 70 E N 0.317 120.545 120.200 0.047 0.000 2.989 70 E HA 0.184 4.548 4.350 0.023 0.000 0.224 70 E C -1.824 174.793 176.600 0.028 0.000 1.175 70 E CA -0.750 55.668 56.400 0.030 0.000 1.300 70 E CB -0.155 29.560 29.700 0.026 0.000 1.422 70 E HN 0.062 8.453 8.360 0.052 0.000 0.439 71 I N 1.742 122.330 120.570 0.030 0.000 2.563 71 I HA 0.453 4.805 4.170 0.022 -0.168 0.276 71 I C -2.483 173.647 176.117 0.022 0.000 1.074 71 I CA -1.310 60.006 61.300 0.027 0.000 1.124 71 I CB 1.574 39.595 38.000 0.034 0.000 1.225 71 I HN -0.591 7.584 8.210 0.034 0.055 0.482 72 A N 7.110 129.940 122.820 0.015 0.000 1.790 72 A HA 0.445 4.917 4.320 0.012 -0.145 0.174 72 A C -2.721 174.868 177.584 0.008 0.000 2.050 72 A CA 1.134 53.178 52.037 0.011 0.000 1.622 72 A CB 0.324 19.329 19.000 0.009 0.000 1.619 72 A HN 0.013 8.172 8.150 0.015 0.000 0.280 73 P HA 0.359 4.782 4.420 0.006 0.000 0.213 73 P C -1.330 175.975 177.300 0.008 0.000 1.840 73 P CA -1.404 61.700 63.100 0.007 0.000 1.192 73 P CB -1.583 30.120 31.700 0.006 0.000 1.717 74 S N 1.138 116.843 115.700 0.008 0.000 3.251 74 S HA -0.376 4.167 4.470 0.008 -0.068 0.633 74 S C -0.046 174.561 174.600 0.011 0.000 2.788 74 S CA 1.317 59.522 58.200 0.009 0.000 3.086 74 S CB -0.645 62.559 63.200 0.007 0.000 0.327 74 S HN -0.344 7.971 8.310 0.008 0.000 1.718 75 V N -4.319 115.602 119.914 0.012 0.000 3.141 75 V HA 0.686 4.984 4.120 0.016 -0.168 0.225 75 V C 1.203 177.306 176.094 0.015 0.000 1.352 75 V CA -1.182 61.127 62.300 0.014 0.000 1.316 75 V CB 2.266 34.098 31.823 0.014 0.000 1.126 75 V HN -0.330 7.866 8.190 0.010 0.000 0.493 76 G N -0.731 108.077 108.800 0.013 0.000 2.335 76 G HA2 0.012 3.982 3.960 0.016 0.000 0.291 76 G HA3 0.012 3.982 3.960 0.016 0.000 0.291 76 G C -3.310 171.598 174.900 0.013 0.000 1.261 76 G CA 0.478 45.587 45.100 0.015 0.000 0.871 76 G HN -0.719 7.577 8.290 0.011 0.000 0.491 77 V N -0.450 119.472 119.914 0.015 0.000 2.735 77 V HA 0.489 4.614 4.120 0.008 0.000 0.310 77 V C -1.273 174.829 176.094 0.012 0.000 1.061 77 V CA -1.559 60.748 62.300 0.012 0.000 0.913 77 V CB 3.510 35.342 31.823 0.015 0.000 1.005 77 V HN 0.080 8.280 8.190 0.017 0.000 0.428 78 S N 6.259 121.963 115.700 0.008 0.000 2.596 78 S HA 0.281 4.759 4.470 0.012 0.000 0.318 78 S C -2.171 172.432 174.600 0.004 0.000 1.097 78 S CA -0.728 57.477 58.200 0.008 0.000 1.080 78 S CB 1.034 64.238 63.200 0.007 0.000 0.991 78 S HN 0.042 8.249 8.310 0.004 0.105 0.471 79 V N 3.590 123.509 119.914 0.007 0.000 2.841 79 V HA 0.583 4.876 4.120 -0.008 -0.178 0.310 79 V C -0.651 175.447 176.094 0.007 0.000 1.090 79 V CA -2.219 60.081 62.300 -0.000 0.000 0.930 79 V CB 3.624 35.445 31.823 -0.003 0.000 1.014 79 V HN 0.285 8.482 8.190 0.012 0.000 0.425 80 K N 5.880 126.281 120.400 0.002 0.000 2.463 80 K HA 0.588 4.920 4.320 0.021 0.000 0.255 80 K C -2.183 174.426 176.600 0.015 0.000 0.942 80 K CA -3.292 53.003 56.287 0.013 0.000 0.814 80 K CB 2.321 34.828 32.500 0.011 0.000 1.122 80 K HN 0.056 8.302 8.250 -0.008 0.000 0.425 81 P HA 0.544 4.995 4.420 0.052 0.000 0.344 81 P C -1.241 176.087 177.300 0.048 0.000 1.282 81 P CA -2.258 60.877 63.100 0.057 0.000 0.769 81 P CB 1.326 33.086 31.700 0.101 0.000 1.561 82 G N -2.716 106.118 108.800 0.056 0.000 2.439 82 G HA2 -0.064 3.913 3.960 0.029 0.000 0.186 82 G HA3 -0.064 3.912 3.960 0.027 0.000 0.186 82 G C -1.826 173.094 174.900 0.033 0.000 1.260 82 G CA -0.095 45.026 45.100 0.035 0.000 1.020 82 G HN -0.446 7.891 8.290 0.079 0.000 0.470 83 E N 0.065 120.277 120.200 0.020 0.000 4.114 83 E HA -0.649 3.705 4.350 0.007 0.000 0.212 83 E C 1.752 178.358 176.600 0.010 0.000 1.297 83 E CA 2.736 59.144 56.400 0.015 0.000 2.157 83 E CB -1.936 27.777 29.700 0.021 0.000 1.888 83 E HN 0.321 8.690 8.360 0.016 0.000 0.266 84 S N 1.741 117.452 115.700 0.019 0.000 2.349 84 S HA -0.214 4.257 4.470 0.001 0.000 0.216 84 S C 2.312 176.915 174.600 0.003 0.000 1.033 84 S CA 2.888 61.094 58.200 0.009 0.000 1.021 84 S CB -0.139 63.069 63.200 0.015 0.000 0.968 84 S HN -0.252 8.061 8.310 0.032 0.016 0.426 85 L N -0.471 120.762 121.223 0.016 0.000 2.013 85 L HA -0.406 3.934 4.340 -0.000 0.000 0.212 85 L C 1.354 178.222 176.870 -0.003 0.000 1.073 85 L CA 3.662 58.509 54.840 0.011 0.000 0.753 85 L CB -0.488 41.593 42.059 0.037 0.000 0.890 85 L HN -0.266 7.985 8.230 0.034 0.000 0.432 86 K N -2.000 118.400 120.400 0.001 0.000 2.000 86 K HA -0.476 3.836 4.320 -0.014 0.000 0.218 86 K C 2.210 178.790 176.600 -0.033 0.000 1.053 86 K CA 3.314 59.593 56.287 -0.014 0.000 0.946 86 K CB -0.296 32.199 32.500 -0.009 0.000 0.723 86 K HN -0.866 7.238 8.250 0.012 0.153 0.446 87 K N -2.714 117.669 120.400 -0.029 0.000 2.160 87 K HA -0.341 4.039 4.320 -0.049 -0.090 0.206 87 K C 1.868 178.442 176.600 -0.043 0.000 1.047 87 K CA 2.886 59.150 56.287 -0.039 0.000 0.930 87 K CB -0.042 32.441 32.500 -0.027 0.000 0.720 87 K HN -0.591 7.648 8.250 -0.019 0.000 0.450 88 A N -1.672 121.126 122.820 -0.036 0.000 1.832 88 A HA -0.247 4.052 4.320 -0.035 0.000 0.214 88 A C 1.619 179.172 177.584 -0.051 0.000 1.200 88 A CA 2.523 54.537 52.037 -0.038 0.000 0.610 88 A CB -0.519 18.462 19.000 -0.031 0.000 0.842 88 A HN -0.855 7.147 8.150 -0.028 0.132 0.444 89 A N -3.965 118.819 122.820 -0.060 0.000 2.186 89 A HA -0.265 3.992 4.320 -0.105 0.000 0.219 89 A C 1.680 179.209 177.584 -0.091 0.000 1.159 89 A CA 2.110 54.095 52.037 -0.087 0.000 0.680 89 A CB -0.903 18.049 19.000 -0.080 0.000 0.787 89 A HN -0.513 7.608 8.150 -0.049 0.000 0.467 90 E N -1.390 118.744 120.200 -0.109 0.000 2.019 90 E HA -0.359 3.793 4.350 -0.329 0.000 0.208 90 E C 1.166 177.711 176.600 -0.092 0.000 1.030 90 E CA 2.245 58.533 56.400 -0.187 0.000 0.856 90 E CB -0.154 29.466 29.700 -0.133 0.000 0.781 90 E HN -0.428 7.811 8.360 -0.090 0.067 0.471 91 G N -5.282 103.522 108.800 0.006 0.000 3.192 91 G HA2 0.110 4.202 3.960 0.220 0.000 0.239 91 G HA3 0.110 4.102 3.960 0.053 0.000 0.239 91 G C -0.610 174.342 174.900 0.086 0.000 1.084 91 G CA -0.005 45.155 45.100 0.099 0.000 0.784 91 G HN -0.075 8.199 8.290 -0.026 0.000 0.540 92 L N -0.733 120.509 121.223 0.032 0.000 2.547 92 L HA 0.058 4.401 4.340 0.005 0.000 0.218 92 L C 0.703 177.545 176.870 -0.047 0.000 1.048 92 L CA 1.438 56.272 54.840 -0.010 0.000 0.859 92 L CB 0.780 42.824 42.059 -0.025 0.000 1.128 92 L HN -0.263 7.975 8.230 0.013 0.000 0.483 93 K N -1.437 118.889 120.400 -0.124 0.000 2.414 93 K HA -0.064 4.211 4.320 -0.074 0.000 0.204 93 K C 0.463 176.861 176.600 -0.337 0.000 1.026 93 K CA 0.699 56.873 56.287 -0.187 0.000 1.108 93 K CB -0.011 32.344 32.500 -0.241 0.000 0.855 93 K HN -0.012 8.151 8.250 -0.145 0.000 0.517 94 Y N 1.198 121.343 120.300 -0.258 0.000 2.365 94 Y HA -0.099 4.104 4.550 -0.578 0.000 0.293 94 Y C 0.782 176.744 175.900 0.104 0.000 1.119 94 Y CA 1.224 59.193 58.100 -0.219 0.000 1.203 94 Y CB -0.006 38.358 38.460 -0.159 0.000 1.026 94 Y HN -0.051 8.096 8.280 -0.068 0.093 0.549 95 E N -2.618 117.235 120.200 -0.578 0.000 2.409 95 E HA -0.322 3.570 4.350 -0.763 0.000 0.198 95 E C 0.696 177.154 176.600 -0.238 0.000 1.024 95 E CA 1.976 58.101 56.400 -0.459 0.000 0.861 95 E CB -1.061 28.546 29.700 -0.155 0.000 0.788 95 E HN 0.260 8.462 8.360 -0.264 0.000 0.521 96 D N -2.365 118.014 120.400 -0.034 0.000 2.328 96 D HA -0.052 4.570 4.640 -0.030 0.000 0.226 96 D C -0.123 176.184 176.300 0.013 0.000 1.066 96 D CA 1.453 55.496 54.000 0.073 0.000 0.861 96 D CB -0.109 40.794 40.800 0.172 0.000 0.912 96 D HN -0.410 7.916 8.370 0.012 0.051 0.521 97 F N -2.015 117.750 119.950 -0.308 0.000 2.680 97 F HA 0.032 4.520 4.527 -0.066 0.000 0.290 97 F C -0.190 175.577 175.800 -0.055 0.000 1.114 97 F CA 0.613 58.525 58.000 -0.147 0.000 1.333 97 F CB 1.554 40.510 39.000 -0.074 0.000 1.091 97 F HN -0.507 7.533 8.300 -0.098 0.201 0.606 98 A N -3.215 119.612 122.820 0.011 0.000 1.999 98 A HA 0.056 4.443 4.320 0.112 0.000 0.200 98 A C -0.629 176.961 177.584 0.010 0.000 1.363 98 A CA 0.332 52.422 52.037 0.087 0.000 0.844 98 A CB 1.363 20.501 19.000 0.230 0.000 0.954 98 A HN -0.200 7.838 8.150 -0.186 0.000 0.481 99 K N 0.000 120.379 120.400 -0.036 0.000 2.780 99 K HA 0.000 4.294 4.320 -0.043 0.000 0.191 99 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 99 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 99 K HN 0.000 8.199 8.250 -0.086 0.000 0.543