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 2yum_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNQL WTVEEQKKLE QLLIKYPPEE VESRRWQKIA DELGNRTAKQ DATA SEQUENCE VASQVQKYFI KLTKAGIPVS GPSSG 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 0.000 1 G HA3 0.000 3.946 3.960 -0.023 0.000 0.000 1 G C 0.000 174.888 174.900 -0.020 0.000 0.000 1 G CA 0.000 45.088 45.100 -0.020 0.000 0.000 2 S N 1.592 117.277 115.700 -0.026 0.000 2.393 2 S HA -0.214 4.243 4.470 -0.021 0.000 0.235 2 S C 0.474 175.063 174.600 -0.019 0.000 1.061 2 S CA 1.154 59.339 58.200 -0.025 0.000 1.129 2 S CB 0.186 63.364 63.200 -0.038 0.000 1.011 2 S HN -0.130 8.162 8.310 -0.031 0.000 0.436 3 S N 0.135 115.823 115.700 -0.020 0.000 3.614 3 S HA -0.166 4.296 4.470 -0.015 0.000 0.360 3 S C -0.865 173.731 174.600 -0.007 0.000 1.023 3 S CA -0.056 58.136 58.200 -0.013 0.000 1.114 3 S CB -0.448 62.746 63.200 -0.009 0.000 0.907 3 S HN -0.014 8.280 8.310 -0.026 0.000 0.470 4 G N -1.029 107.765 108.800 -0.010 0.000 2.755 4 G HA2 -0.194 3.766 3.960 0.001 0.000 0.686 4 G HA3 -0.194 3.771 3.960 0.008 0.000 0.686 4 G C -2.635 172.268 174.900 0.004 0.000 1.427 4 G CA -0.436 44.664 45.100 0.001 0.000 0.873 4 G HN -0.300 7.971 8.290 -0.019 0.008 0.580 5 S N 0.059 115.767 115.700 0.013 0.000 2.671 5 S HA 0.148 4.624 4.470 0.010 0.000 0.277 5 S C -0.935 173.680 174.600 0.024 0.000 1.165 5 S CA -0.998 57.210 58.200 0.014 0.000 0.822 5 S CB 1.056 64.262 63.200 0.009 0.000 1.150 5 S HN 0.029 8.351 8.310 0.021 0.000 0.479 6 S N 0.667 116.380 115.700 0.022 0.000 2.686 6 S HA 0.332 4.819 4.470 0.028 0.000 0.270 6 S C -0.632 173.988 174.600 0.033 0.000 1.194 6 S CA -0.338 57.877 58.200 0.026 0.000 0.990 6 S CB 0.674 63.885 63.200 0.019 0.000 1.029 6 S HN -0.002 8.318 8.310 0.016 0.000 0.560 7 G N -0.334 108.487 108.800 0.035 0.000 2.503 7 G HA2 -0.094 3.888 3.960 0.036 0.000 0.305 7 G HA3 -0.094 3.899 3.960 0.056 0.000 0.305 7 G C -0.918 174.003 174.900 0.037 0.000 1.575 7 G CA -0.239 44.886 45.100 0.041 0.000 0.890 7 G HN -0.273 8.035 8.290 0.030 0.000 0.612 8 N N 0.239 118.958 118.700 0.032 0.000 2.080 8 N HA -0.072 4.680 4.740 0.020 0.000 0.189 8 N C 0.395 175.921 175.510 0.027 0.000 1.036 8 N CA 1.430 54.495 53.050 0.024 0.000 0.846 8 N CB 0.396 38.895 38.487 0.020 0.000 1.015 8 N HN 0.048 8.447 8.380 0.031 0.000 0.423 9 Q N -2.536 117.287 119.800 0.038 0.000 2.215 9 Q HA 0.100 4.456 4.340 0.026 0.000 0.337 9 Q C -1.705 174.343 176.000 0.079 0.000 0.887 9 Q CA -0.432 55.395 55.803 0.040 0.000 1.134 9 Q CB 0.434 29.190 28.738 0.030 0.000 1.303 9 Q HN -0.141 8.154 8.270 0.042 0.000 0.421 10 L N 0.574 121.857 121.223 0.101 0.000 2.375 10 L HA 0.194 4.667 4.340 0.223 0.000 0.268 10 L C 0.343 177.355 176.870 0.237 0.000 1.058 10 L CA -0.871 54.077 54.840 0.180 0.000 0.803 10 L CB 0.836 42.980 42.059 0.143 0.000 1.212 10 L HN -0.556 7.720 8.230 0.077 0.000 0.451 11 W N -0.079 121.238 121.300 0.029 0.000 2.133 11 W HA -0.174 4.497 4.660 0.017 0.000 0.354 11 W C 0.470 177.010 176.519 0.035 0.000 1.317 11 W CA 0.584 57.949 57.345 0.033 0.000 1.386 11 W CB 0.444 29.940 29.460 0.060 0.000 1.281 11 W HN -0.169 8.381 8.180 0.617 0.000 0.648 12 T N -0.028 114.660 114.554 0.223 0.000 2.863 12 T HA 0.267 4.692 4.350 0.125 0.000 0.285 12 T C 1.054 175.853 174.700 0.164 0.000 1.009 12 T CA -2.460 59.720 62.100 0.133 0.000 0.989 12 T CB 2.523 71.414 68.868 0.039 0.000 1.004 12 T HN -0.166 8.338 8.240 0.187 -0.152 0.455 13 V N 9.422 129.409 119.914 0.121 0.000 2.280 13 V HA -0.504 3.845 4.120 0.119 -0.157 0.258 13 V C 0.959 177.123 176.094 0.116 0.000 1.081 13 V CA 3.719 66.083 62.300 0.108 0.000 1.070 13 V CB 0.088 31.951 31.823 0.066 0.000 0.666 13 V HN 0.731 8.979 8.190 0.097 0.000 0.450 14 E N -1.826 118.427 120.200 0.088 0.000 2.049 14 E HA -0.465 3.926 4.350 0.069 0.000 0.198 14 E C 2.488 179.157 176.600 0.116 0.000 1.007 14 E CA 3.412 59.857 56.400 0.076 0.000 0.809 14 E CB -0.536 29.187 29.700 0.038 0.000 0.749 14 E HN -0.322 8.074 8.360 0.071 0.006 0.450 15 E N -1.014 119.272 120.200 0.143 0.000 2.028 15 E HA -0.290 4.162 4.350 0.171 0.000 0.190 15 E C 2.388 179.268 176.600 0.467 0.000 0.984 15 E CA 2.590 59.134 56.400 0.241 0.000 0.800 15 E CB -0.199 29.521 29.700 0.033 0.000 0.758 15 E HN -0.257 8.096 8.360 0.108 0.071 0.448 16 Q N -0.838 119.266 119.800 0.507 0.000 2.065 16 Q HA -0.482 4.132 4.340 0.456 0.000 0.213 16 Q C 2.579 178.737 176.000 0.262 0.000 1.012 16 Q CA 3.285 59.323 55.803 0.392 0.000 0.876 16 Q CB -0.066 28.824 28.738 0.253 0.000 0.954 16 Q HN 0.225 8.670 8.270 0.464 0.104 0.413 17 K N -3.537 116.973 120.400 0.185 0.000 2.063 17 K HA -0.317 4.065 4.320 0.103 0.000 0.208 17 K C 2.178 178.871 176.600 0.155 0.000 1.048 17 K CA 2.725 59.090 56.287 0.131 0.000 0.928 17 K CB -0.506 32.050 32.500 0.093 0.000 0.713 17 K HN -0.278 8.077 8.250 0.175 0.000 0.442 18 K N -0.055 120.455 120.400 0.185 0.000 1.991 18 K HA -0.336 4.071 4.320 0.146 0.000 0.212 18 K C 2.259 178.993 176.600 0.222 0.000 1.049 18 K CA 2.989 59.387 56.287 0.185 0.000 0.932 18 K CB -0.048 32.561 32.500 0.182 0.000 0.717 18 K HN -0.880 7.405 8.250 0.195 0.081 0.441 19 L N -0.996 120.406 121.223 0.298 0.000 1.978 19 L HA -0.482 4.023 4.340 0.276 0.000 0.218 19 L C 1.404 178.418 176.870 0.239 0.000 1.075 19 L CA 3.355 58.361 54.840 0.275 0.000 0.767 19 L CB -0.489 41.694 42.059 0.208 0.000 0.890 19 L HN 0.184 8.640 8.230 0.378 0.000 0.434 20 E N -2.363 117.976 120.200 0.232 0.000 2.136 20 E HA -0.560 3.919 4.350 0.215 0.000 0.208 20 E C 2.590 179.288 176.600 0.162 0.000 1.035 20 E CA 3.290 59.800 56.400 0.183 0.000 0.838 20 E CB -0.458 29.305 29.700 0.105 0.000 0.748 20 E HN -0.443 8.066 8.360 0.249 0.000 0.459 21 Q N -2.032 117.858 119.800 0.149 0.000 1.990 21 Q HA -0.240 4.162 4.340 0.104 0.000 0.200 21 Q C 2.786 178.885 176.000 0.165 0.000 0.980 21 Q CA 2.541 58.422 55.803 0.129 0.000 0.832 21 Q CB -0.062 28.742 28.738 0.110 0.000 0.897 21 Q HN -0.702 7.657 8.270 0.152 0.002 0.427 22 L N -0.478 120.871 121.223 0.211 0.000 2.089 22 L HA -0.450 4.061 4.340 0.285 0.000 0.213 22 L C 2.304 179.381 176.870 0.345 0.000 1.079 22 L CA 2.985 58.007 54.840 0.303 0.000 0.758 22 L CB -0.565 41.692 42.059 0.331 0.000 0.891 22 L HN -0.132 8.220 8.230 0.204 0.000 0.433 23 L N -3.087 118.317 121.223 0.301 0.000 2.013 23 L HA -0.408 4.149 4.340 0.362 0.000 0.212 23 L C 2.064 179.092 176.870 0.264 0.000 1.073 23 L CA 3.065 58.103 54.840 0.330 0.000 0.753 23 L CB -0.329 41.963 42.059 0.387 0.000 0.890 23 L HN 0.211 8.589 8.230 0.273 0.016 0.432 24 I N -3.531 117.155 120.570 0.193 0.000 2.202 24 I HA -0.451 3.800 4.170 0.134 0.000 0.242 24 I C 1.770 177.932 176.117 0.074 0.000 1.091 24 I CA 2.682 64.056 61.300 0.124 0.000 1.368 24 I CB -0.098 37.953 38.000 0.085 0.000 1.058 24 I HN -0.419 7.812 8.210 0.186 0.090 0.410 25 K N -0.064 120.363 120.400 0.045 0.000 2.152 25 K HA -0.248 4.015 4.320 -0.095 0.000 0.206 25 K C 0.484 176.959 176.600 -0.208 0.000 1.048 25 K CA 2.475 58.701 56.287 -0.102 0.000 0.933 25 K CB 0.796 33.198 32.500 -0.162 0.000 0.721 25 K HN -0.760 7.543 8.250 0.087 0.000 0.447 26 Y N -0.102 120.228 120.300 0.051 0.000 2.700 26 Y HA 0.288 4.841 4.550 0.004 0.000 0.333 26 Y C -2.151 173.752 175.900 0.005 0.000 1.036 26 Y CA -2.257 55.855 58.100 0.021 0.000 1.287 26 Y CB -0.316 38.162 38.460 0.029 0.000 1.132 26 Y HN -0.079 8.133 8.280 0.224 0.202 0.510 27 P HA 0.193 4.652 4.420 0.066 0.000 0.273 27 P C -2.086 175.211 177.300 -0.006 0.000 1.250 27 P CA -1.410 61.718 63.100 0.047 0.000 0.793 27 P CB -0.320 31.391 31.700 0.019 0.000 1.011 28 P HA -0.004 4.308 4.420 -0.180 0.000 0.272 28 P C -1.443 175.802 177.300 -0.093 0.000 1.240 28 P CA -0.053 62.987 63.100 -0.100 0.000 0.791 28 P CB 0.367 32.028 31.700 -0.066 0.000 0.978 29 E N 0.108 120.230 120.200 -0.129 0.000 2.449 29 E HA 0.051 4.359 4.350 -0.069 0.000 0.278 29 E C -0.496 176.043 176.600 -0.102 0.000 1.059 29 E CA -1.027 55.313 56.400 -0.101 0.000 0.854 29 E CB 0.440 30.078 29.700 -0.103 0.000 1.465 29 E HN -0.064 8.191 8.360 -0.175 0.000 0.462 30 E N -0.932 119.223 120.200 -0.076 0.000 2.058 30 E HA -0.258 4.059 4.350 -0.054 0.000 0.194 30 E C 0.210 176.762 176.600 -0.080 0.000 0.997 30 E CA 1.519 57.881 56.400 -0.064 0.000 0.801 30 E CB -0.110 29.562 29.700 -0.047 0.000 0.746 30 E HN 0.171 8.492 8.360 -0.065 0.000 0.450 31 V N 1.428 121.280 119.914 -0.103 0.000 2.350 31 V HA -0.007 4.059 4.120 -0.091 0.000 0.276 31 V C -0.331 175.633 176.094 -0.216 0.000 1.028 31 V CA -0.503 61.725 62.300 -0.119 0.000 0.860 31 V CB 1.074 32.840 31.823 -0.095 0.000 0.990 31 V HN -0.468 7.661 8.190 -0.101 0.000 0.453 32 E N 7.783 127.848 120.200 -0.226 0.000 2.216 32 E HA -0.264 3.707 4.350 -0.631 0.000 0.192 32 E C 0.900 177.123 176.600 -0.627 0.000 0.988 32 E CA 2.718 58.851 56.400 -0.446 0.000 0.834 32 E CB -0.030 29.578 29.700 -0.154 0.000 0.772 32 E HN 0.667 8.948 8.360 -0.132 0.000 0.479 33 S N 0.049 115.620 115.700 -0.215 0.000 2.343 33 S HA -0.238 4.333 4.470 0.169 0.000 0.219 33 S C 1.612 176.126 174.600 -0.143 0.000 1.033 33 S CA 3.164 61.333 58.200 -0.053 0.000 1.014 33 S CB -0.989 62.222 63.200 0.017 0.000 0.915 33 S HN 0.089 8.297 8.310 -0.127 0.026 0.435 34 R N 0.140 120.545 120.500 -0.159 0.000 2.139 34 R HA -0.295 3.995 4.340 -0.083 0.000 0.243 34 R C 1.857 178.027 176.300 -0.218 0.000 1.145 34 R CA 2.941 58.958 56.100 -0.139 0.000 0.976 34 R CB -0.799 29.436 30.300 -0.109 0.000 0.866 34 R HN 0.196 8.380 8.270 -0.143 0.000 0.449 35 R N 0.771 121.029 120.500 -0.403 0.000 2.082 35 R HA -0.316 3.827 4.340 -0.329 0.000 0.234 35 R C 1.761 177.813 176.300 -0.413 0.000 1.136 35 R CA 3.177 58.968 56.100 -0.515 0.000 0.935 35 R CB -0.427 29.348 30.300 -0.874 0.000 0.842 35 R HN -0.838 7.049 8.270 -0.462 0.105 0.430 36 W N -2.551 118.678 121.300 -0.119 0.000 2.342 36 W HA -0.403 4.176 4.660 -0.134 0.000 0.297 36 W C 2.171 178.609 176.519 -0.135 0.000 1.213 36 W CA 1.526 58.798 57.345 -0.121 0.000 1.251 36 W CB -0.374 29.037 29.460 -0.081 0.000 1.136 36 W HN -0.503 7.096 8.180 -0.968 0.000 0.526 37 Q N -1.063 118.775 119.800 0.062 0.000 2.112 37 Q HA -0.427 3.938 4.340 0.040 0.000 0.206 37 Q C 2.026 177.979 176.000 -0.079 0.000 0.987 37 Q CA 3.499 59.303 55.803 0.002 0.000 0.858 37 Q CB -0.620 28.109 28.738 -0.015 0.000 0.905 37 Q HN -0.135 8.067 8.270 0.028 0.085 0.420 38 K N -0.671 119.610 120.400 -0.197 0.000 1.985 38 K HA -0.318 3.899 4.320 -0.173 0.000 0.210 38 K C 2.633 178.941 176.600 -0.487 0.000 1.047 38 K CA 3.310 59.384 56.287 -0.355 0.000 0.932 38 K CB -0.182 31.982 32.500 -0.561 0.000 0.716 38 K HN -0.639 7.395 8.250 -0.203 0.094 0.439 39 I N -0.712 119.491 120.570 -0.612 0.000 2.118 39 I HA -0.568 3.365 4.170 -0.395 0.000 0.241 39 I C 1.744 177.827 176.117 -0.055 0.000 1.070 39 I CA 3.774 64.882 61.300 -0.319 0.000 1.327 39 I CB -0.251 37.709 38.000 -0.066 0.000 1.034 39 I HN -0.703 7.149 8.210 -0.596 0.000 0.405 40 A N -1.187 121.632 122.820 -0.003 0.000 1.903 40 A HA -0.518 3.837 4.320 0.059 0.000 0.219 40 A C 1.634 179.223 177.584 0.008 0.000 1.191 40 A CA 3.517 55.573 52.037 0.031 0.000 0.638 40 A CB -1.251 17.773 19.000 0.041 0.000 0.823 40 A HN 0.350 8.504 8.150 0.006 0.000 0.451 41 D N -3.129 117.264 120.400 -0.011 0.000 2.149 41 D HA -0.368 4.274 4.640 0.004 0.000 0.194 41 D C 2.349 178.663 176.300 0.024 0.000 1.001 41 D CA 3.236 57.238 54.000 0.003 0.000 0.849 41 D CB -0.176 40.623 40.800 -0.000 0.000 0.939 41 D HN -0.367 7.982 8.370 -0.035 0.000 0.449 42 E N -1.192 119.033 120.200 0.042 0.000 2.051 42 E HA -0.276 4.121 4.350 0.078 0.000 0.192 42 E C 2.458 179.094 176.600 0.059 0.000 0.991 42 E CA 1.824 58.271 56.400 0.079 0.000 0.799 42 E CB -0.089 29.700 29.700 0.147 0.000 0.748 42 E HN -0.523 7.751 8.360 0.019 0.097 0.449 43 L N -2.750 118.505 121.223 0.054 0.000 2.013 43 L HA -0.400 3.966 4.340 0.043 0.000 0.212 43 L C 2.438 179.305 176.870 -0.006 0.000 1.073 43 L CA 2.436 57.293 54.840 0.028 0.000 0.753 43 L CB 0.428 42.496 42.059 0.017 0.000 0.890 43 L HN -0.283 7.983 8.230 0.059 0.000 0.432 44 G N -3.830 104.965 108.800 -0.009 0.000 2.498 44 G HA2 -0.483 3.471 3.960 -0.011 0.000 0.229 44 G HA3 -0.483 3.468 3.960 -0.015 0.000 0.229 44 G C -0.248 174.626 174.900 -0.043 0.000 1.156 44 G CA 1.391 46.480 45.100 -0.019 0.000 0.680 44 G HN 0.223 8.513 8.290 -0.000 0.000 0.512 45 N N 0.995 119.651 118.700 -0.074 0.000 2.258 45 N HA -0.108 4.581 4.740 -0.086 0.000 0.183 45 N C 0.351 175.778 175.510 -0.137 0.000 1.029 45 N CA 0.693 53.676 53.050 -0.111 0.000 0.857 45 N CB 0.709 39.106 38.487 -0.150 0.000 1.008 45 N HN -0.184 8.040 8.380 -0.074 0.111 0.433 46 R N -0.759 119.637 120.500 -0.174 0.000 2.649 46 R HA 0.136 4.358 4.340 -0.198 0.000 0.270 46 R C -0.873 175.394 176.300 -0.055 0.000 1.105 46 R CA -0.439 55.562 56.100 -0.164 0.000 1.193 46 R CB 0.669 30.841 30.300 -0.212 0.000 1.120 46 R HN -0.055 8.109 8.270 -0.177 0.000 0.561 47 T N -6.208 108.335 114.554 -0.018 0.000 2.916 47 T HA 0.240 4.594 4.350 0.006 0.000 0.292 47 T C 0.934 175.656 174.700 0.036 0.000 1.055 47 T CA -2.498 59.606 62.100 0.007 0.000 1.009 47 T CB 3.355 72.221 68.868 -0.004 0.000 1.118 47 T HN -0.318 7.913 8.240 -0.015 0.000 0.497 48 A N 3.813 126.665 122.820 0.053 0.000 1.894 48 A HA -0.462 4.107 4.320 0.158 -0.154 0.220 48 A C 1.939 179.550 177.584 0.046 0.000 1.237 48 A CA 3.924 56.024 52.037 0.105 0.000 0.660 48 A CB -0.789 18.282 19.000 0.117 0.000 0.835 48 A HN 0.608 8.783 8.150 0.041 0.000 0.461 49 K N -2.135 118.274 120.400 0.016 0.000 1.969 49 K HA -0.309 3.977 4.320 -0.056 0.000 0.216 49 K C 2.791 179.347 176.600 -0.073 0.000 1.048 49 K CA 3.021 59.287 56.287 -0.035 0.000 0.948 49 K CB -0.677 31.815 32.500 -0.013 0.000 0.726 49 K HN -0.074 8.193 8.250 0.028 0.000 0.442 50 Q N -2.044 117.751 119.800 -0.008 0.000 2.156 50 Q HA -0.346 4.025 4.340 0.050 0.000 0.211 50 Q C 2.657 178.703 176.000 0.077 0.000 0.995 50 Q CA 2.821 58.660 55.803 0.060 0.000 0.877 50 Q CB -0.519 28.269 28.738 0.084 0.000 0.920 50 Q HN -0.640 7.632 8.270 0.002 0.000 0.416 51 V N -0.574 119.354 119.914 0.024 0.000 2.379 51 V HA -0.384 3.767 4.120 0.051 0.000 0.245 51 V C 1.723 177.475 176.094 -0.570 0.000 1.044 51 V CA 2.405 64.647 62.300 -0.096 0.000 1.036 51 V CB -1.360 30.475 31.823 0.019 0.000 0.664 51 V HN 0.345 8.537 8.190 0.026 0.013 0.453 52 A N 1.113 123.494 122.820 -0.731 0.000 1.865 52 A HA -0.452 2.460 4.320 -2.347 0.000 0.217 52 A C 2.096 179.239 177.584 -0.734 0.000 1.191 52 A CA 3.505 54.811 52.037 -1.219 0.000 0.623 52 A CB -0.927 17.579 19.000 -0.822 0.000 0.826 52 A HN 0.474 8.264 8.150 -0.444 0.094 0.444 53 S N -1.403 114.048 115.700 -0.415 0.000 2.359 53 S HA -0.417 3.907 4.470 -0.243 0.000 0.224 53 S C 2.165 176.561 174.600 -0.341 0.000 1.035 53 S CA 3.845 61.877 58.200 -0.280 0.000 1.018 53 S CB -0.378 62.731 63.200 -0.151 0.000 0.876 53 S HN -0.268 7.843 8.310 -0.331 0.000 0.448 54 Q N 1.300 120.822 119.800 -0.464 0.000 2.061 54 Q HA -0.273 3.710 4.340 -0.596 0.000 0.204 54 Q C 2.307 177.828 176.000 -0.797 0.000 0.984 54 Q CA 2.667 58.016 55.803 -0.757 0.000 0.846 54 Q CB -0.237 27.767 28.738 -1.225 0.000 0.902 54 Q HN -0.772 7.258 8.270 -0.400 0.000 0.421 55 V N -0.502 118.983 119.914 -0.715 0.000 2.324 55 V HA -0.543 3.442 4.120 -0.225 0.000 0.250 55 V C 1.895 177.933 176.094 -0.093 0.000 1.060 55 V CA 4.276 66.326 62.300 -0.416 0.000 1.042 55 V CB -0.284 31.107 31.823 -0.720 0.000 0.650 55 V HN -0.174 7.544 8.190 -0.786 0.000 0.450 56 Q N -1.360 118.325 119.800 -0.192 0.000 2.045 56 Q HA -0.355 3.972 4.340 -0.021 0.000 0.206 56 Q C 2.360 178.397 176.000 0.061 0.000 0.991 56 Q CA 3.404 59.175 55.803 -0.053 0.000 0.851 56 Q CB -0.490 28.192 28.738 -0.092 0.000 0.911 56 Q HN -0.488 7.482 8.270 -0.334 0.099 0.418 57 K N -3.869 116.560 120.400 0.048 0.000 2.589 57 K HA -0.126 4.245 4.320 0.086 0.000 0.204 57 K C -0.084 176.701 176.600 0.309 0.000 1.029 57 K CA 0.768 57.130 56.287 0.124 0.000 1.177 57 K CB -0.865 31.680 32.500 0.074 0.000 0.902 57 K HN -0.499 7.719 8.250 -0.053 0.000 0.501 58 Y N -3.342 116.975 120.300 0.029 0.000 2.638 58 Y HA -0.024 4.473 4.550 -0.089 0.000 0.275 58 Y C 0.115 176.003 175.900 -0.019 0.000 1.122 58 Y CA 1.000 59.106 58.100 0.010 0.000 1.266 58 Y CB 1.680 40.187 38.460 0.078 0.000 1.317 58 Y HN -0.388 7.877 8.280 0.366 0.234 0.501 59 F N -2.554 117.460 119.950 0.106 0.000 2.514 59 F HA 0.083 4.639 4.527 0.048 0.000 0.281 59 F C 1.694 177.514 175.800 0.033 0.000 1.060 59 F CA 2.252 60.288 58.000 0.061 0.000 1.397 59 F CB 0.629 39.675 39.000 0.076 0.000 1.129 59 F HN -0.211 8.495 8.300 0.678 0.000 0.620 60 I N -1.260 119.452 120.570 0.236 0.000 2.439 60 I HA -0.351 3.890 4.170 0.117 0.000 0.251 60 I C 1.575 177.735 176.117 0.073 0.000 1.139 60 I CA 3.075 64.448 61.300 0.123 0.000 1.438 60 I CB -0.030 38.022 38.000 0.085 0.000 1.085 60 I HN -0.533 7.842 8.210 0.275 0.000 0.427 61 K N -1.158 119.282 120.400 0.066 0.000 2.968 61 K HA -0.096 4.235 4.320 0.018 0.000 0.249 61 K C -0.718 175.875 176.600 -0.011 0.000 1.062 61 K CA 0.456 56.756 56.287 0.022 0.000 1.215 61 K CB -1.502 31.008 32.500 0.016 0.000 1.097 61 K HN -0.276 8.017 8.250 0.101 0.018 0.462 62 L N -3.615 117.607 121.223 -0.002 0.000 2.885 62 L HA 0.138 4.451 4.340 -0.046 0.000 0.251 62 L C 0.497 177.361 176.870 -0.012 0.000 1.071 62 L CA 0.011 54.834 54.840 -0.028 0.000 0.956 62 L CB 2.061 44.088 42.059 -0.053 0.000 1.483 62 L HN -0.544 7.575 8.230 0.024 0.126 0.525 63 T N 2.574 117.133 114.554 0.009 0.000 4.282 63 T HA -0.206 4.149 4.350 0.008 0.000 0.231 63 T C -0.102 174.601 174.700 0.005 0.000 1.004 63 T CA 0.844 62.950 62.100 0.012 0.000 1.146 63 T CB -1.385 67.498 68.868 0.025 0.000 1.285 63 T HN -0.418 7.836 8.240 0.023 0.000 0.971 64 K N 5.515 125.912 120.400 -0.004 0.000 3.034 64 K HA -0.538 3.776 4.320 -0.010 0.000 0.255 64 K C -1.189 175.410 176.600 -0.002 0.000 0.903 64 K CA 1.197 57.481 56.287 -0.005 0.000 0.667 64 K CB -0.704 31.794 32.500 -0.003 0.000 1.335 64 K HN 0.460 8.662 8.250 -0.008 0.043 0.479 65 A N -6.387 116.432 122.820 -0.001 0.000 2.596 65 A HA -0.266 4.057 4.320 0.005 0.000 0.300 65 A C -0.819 176.768 177.584 0.004 0.000 1.495 65 A CA 1.061 53.099 52.037 0.002 0.000 0.769 65 A CB -1.681 17.318 19.000 -0.002 0.000 1.047 65 A HN 0.236 8.356 8.150 -0.002 0.029 0.436 66 G N -2.979 105.826 108.800 0.008 0.000 2.656 66 G HA2 0.041 4.004 3.960 0.006 0.000 0.211 66 G HA3 0.041 4.006 3.960 0.008 0.000 0.211 66 G C -0.011 174.895 174.900 0.010 0.000 1.137 66 G CA -0.195 44.910 45.100 0.008 0.000 0.802 66 G HN 0.317 8.522 8.290 0.009 0.091 0.527 67 I N 2.555 123.133 120.570 0.014 0.000 2.474 67 I HA 0.167 4.346 4.170 0.014 0.000 0.287 67 I C -1.716 174.409 176.117 0.013 0.000 1.048 67 I CA -2.993 58.317 61.300 0.016 0.000 1.383 67 I CB 0.749 38.762 38.000 0.023 0.000 1.412 67 I HN -0.384 7.835 8.210 0.016 0.000 0.531 68 P HA 0.068 4.492 4.420 0.007 0.000 0.270 68 P C -1.274 176.031 177.300 0.009 0.000 1.242 68 P CA -0.118 62.987 63.100 0.009 0.000 0.768 68 P CB 0.451 32.155 31.700 0.007 0.000 0.820 69 V N 2.305 122.224 119.914 0.008 0.000 3.085 69 V HA 0.035 4.158 4.120 0.006 0.000 0.245 69 V C -0.505 175.591 176.094 0.003 0.000 1.114 69 V CA 0.127 62.431 62.300 0.006 0.000 1.108 69 V CB 0.927 32.754 31.823 0.008 0.000 0.798 69 V HN 0.509 8.703 8.190 0.007 0.000 0.471 70 S N -1.726 113.975 115.700 0.003 0.000 2.638 70 S HA 0.134 4.604 4.470 0.001 0.000 0.274 70 S C -0.752 173.849 174.600 0.003 0.000 1.157 70 S CA -0.648 57.553 58.200 0.002 0.000 0.826 70 S CB 1.657 64.859 63.200 0.002 0.000 1.139 70 S HN -0.560 7.752 8.310 0.004 0.000 0.474 71 G N -0.006 108.795 108.800 0.002 0.000 2.691 71 G HA2 0.357 4.319 3.960 0.003 0.000 0.169 71 G HA3 0.357 4.318 3.960 0.002 0.000 0.169 71 G C -2.255 172.646 174.900 0.002 0.000 1.638 71 G CA 0.619 45.721 45.100 0.002 0.000 0.822 71 G HN -0.035 8.257 8.290 0.002 0.000 0.768 72 P HA 0.146 4.567 4.420 0.002 0.000 0.267 72 P C -1.087 176.214 177.300 0.002 0.000 1.328 72 P CA 0.033 63.134 63.100 0.002 0.000 0.990 72 P CB -0.604 31.097 31.700 0.002 0.000 1.168 73 S N 2.636 118.337 115.700 0.002 0.000 2.720 73 S HA 0.252 4.723 4.470 0.002 0.000 0.287 73 S C -1.271 173.330 174.600 0.003 0.000 1.168 73 S CA -0.207 57.995 58.200 0.002 0.000 0.832 73 S CB 1.335 64.537 63.200 0.003 0.000 1.166 73 S HN -0.121 8.190 8.310 0.002 0.000 0.493 74 S N -0.254 115.448 115.700 0.003 0.000 2.661 74 S HA 0.602 5.073 4.470 0.003 0.000 0.268 74 S C -1.300 173.302 174.600 0.003 0.000 1.162 74 S CA -0.149 58.052 58.200 0.003 0.000 0.817 74 S CB 1.121 64.323 63.200 0.002 0.000 1.141 74 S HN 0.714 9.026 8.310 0.003 0.000 0.477 75 G N 0.000 108.802 108.800 0.003 0.000 5.446 75 G HA2 0.000 nan 3.960 nan 0.000 0.244 75 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 75 G CA 0.000 45.102 45.100 0.004 0.000 0.502 75 G HN 0.000 8.292 8.290 0.003 0.000 0.925