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 2egp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNVQ EEVTCPICLE LLTEPLSLDC GHSLCRACIT VSNKEAVTSM DATA SEQUENCE GGKSSCPVCG ISYSFEHLQA NQHLANIVE 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 0.948 116.648 115.700 0.000 0.000 2.608 2 S HA 0.130 4.601 4.470 0.000 0.000 0.291 2 S C -0.406 174.195 174.600 0.000 0.000 1.146 2 S CA -0.477 57.723 58.200 0.000 0.000 1.043 2 S CB 0.870 64.070 63.200 0.000 0.000 1.037 2 S HN -0.273 8.037 8.310 0.000 0.000 0.520 3 S N 1.879 117.579 115.700 0.000 0.000 2.542 3 S HA 0.154 4.624 4.470 0.000 0.000 0.293 3 S C 0.648 175.248 174.600 0.000 0.000 1.089 3 S CA 0.418 58.618 58.200 0.000 0.000 0.961 3 S CB 0.642 63.842 63.200 0.000 0.000 1.062 3 S HN 0.015 8.325 8.310 0.000 0.000 0.483 4 G N 4.311 113.111 108.800 0.000 0.000 2.339 4 G HA2 -0.272 3.688 3.960 0.000 0.000 0.209 4 G HA3 -0.272 3.688 3.960 0.000 0.000 0.209 4 G C -1.139 173.762 174.900 0.000 0.000 1.015 4 G CA -0.232 44.868 45.100 0.000 0.000 0.635 4 G HN 0.567 8.857 8.290 0.000 0.000 0.499 5 S N 0.570 116.270 115.700 0.000 0.000 2.562 5 S HA 0.066 4.536 4.470 0.000 0.000 0.275 5 S C 0.816 175.416 174.600 0.000 0.000 1.281 5 S CA -0.197 58.003 58.200 0.000 0.000 1.045 5 S CB 0.998 64.198 63.200 0.000 0.000 0.962 5 S HN -0.488 7.745 8.310 0.000 0.077 0.503 6 S N 2.948 118.649 115.700 0.001 0.000 3.628 6 S HA -0.186 4.285 4.470 0.001 0.000 0.373 6 S C -0.579 174.021 174.600 0.001 0.000 0.968 6 S CA 0.437 58.637 58.200 0.001 0.000 1.215 6 S CB -0.752 62.449 63.200 0.001 0.000 0.912 6 S HN 0.581 8.892 8.310 0.001 0.000 0.495 7 G N -0.444 108.356 108.800 0.001 0.000 5.515 7 G HA2 -0.078 3.882 3.960 0.001 0.000 0.198 7 G HA3 -0.078 3.882 3.960 0.000 0.000 0.198 7 G C -1.637 173.263 174.900 0.001 0.000 0.858 7 G CA 0.209 45.310 45.100 0.000 0.000 0.634 7 G HN 0.059 8.349 8.290 0.001 0.000 0.290 8 N N 2.192 120.892 118.700 0.001 0.000 2.841 8 N HA 0.276 5.016 4.740 0.001 0.000 0.257 8 N C -1.275 174.236 175.510 0.001 0.000 1.396 8 N CA -0.041 53.010 53.050 0.001 0.000 0.823 8 N CB 0.462 38.949 38.487 0.001 0.000 1.162 8 N HN -0.003 8.377 8.380 0.001 0.000 0.503 9 V N -2.765 117.150 119.914 0.001 0.000 2.655 9 V HA 0.240 4.361 4.120 0.001 0.000 0.301 9 V C -0.839 175.256 176.094 0.001 0.000 1.082 9 V CA -0.502 61.799 62.300 0.001 0.000 0.899 9 V CB 1.730 33.553 31.823 0.002 0.000 1.014 9 V HN -0.284 7.906 8.190 0.001 0.000 0.429 10 Q N 7.306 127.107 119.800 0.002 0.000 2.456 10 Q HA 0.223 4.564 4.340 0.001 0.000 0.252 10 Q C -0.856 175.146 176.000 0.003 0.000 1.042 10 Q CA -0.273 55.531 55.803 0.002 0.000 0.766 10 Q CB 0.140 28.879 28.738 0.002 0.000 1.196 10 Q HN 0.287 8.558 8.270 0.002 0.000 0.504 11 E N 3.132 123.334 120.200 0.003 0.000 2.248 11 E HA 0.312 4.666 4.350 0.006 0.000 0.267 11 E C -0.434 176.168 176.600 0.004 0.000 0.877 11 E CA -0.743 55.660 56.400 0.005 0.000 0.759 11 E CB 1.317 31.020 29.700 0.005 0.000 1.182 11 E HN 0.239 8.600 8.360 0.002 0.000 0.418 12 E N 4.283 124.487 120.200 0.007 0.000 2.597 12 E HA 0.198 4.547 4.350 -0.002 0.000 0.235 12 E C -0.842 175.760 176.600 0.004 0.000 1.155 12 E CA -0.545 55.857 56.400 0.004 0.000 1.199 12 E CB -0.552 29.153 29.700 0.009 0.000 1.409 12 E HN 0.426 8.793 8.360 0.011 0.000 0.453 13 V N -1.478 118.437 119.914 0.001 0.000 2.852 13 V HA 0.262 4.385 4.120 0.006 0.000 0.359 13 V C -1.993 174.098 176.094 -0.004 0.000 1.244 13 V CA -1.128 61.173 62.300 0.002 0.000 1.371 13 V CB -0.228 31.598 31.823 0.006 0.000 1.491 13 V HN -0.512 7.632 8.190 0.000 0.046 0.603 14 T N -3.206 111.340 114.554 -0.013 0.000 2.881 14 T HA 0.168 4.512 4.350 -0.010 0.000 0.291 14 T C -0.634 174.049 174.700 -0.029 0.000 0.990 14 T CA -2.132 59.958 62.100 -0.016 0.000 0.976 14 T CB 1.701 70.560 68.868 -0.015 0.000 0.970 14 T HN -0.674 7.489 8.240 -0.018 0.066 0.438 15 C N 7.979 127.265 119.300 -0.023 0.000 2.551 15 C HA 0.050 4.485 4.460 -0.041 0.000 0.400 15 C C 0.109 175.076 174.990 -0.039 0.000 1.460 15 C CA -1.434 57.566 59.018 -0.030 0.000 1.447 15 C CB -0.702 27.030 27.740 -0.013 0.000 2.401 15 C HN 0.773 8.995 8.230 -0.013 0.000 0.623 16 P HA -0.005 4.385 4.420 -0.051 0.000 0.234 16 P C -1.001 176.273 177.300 -0.044 0.000 1.167 16 P CA 1.803 64.865 63.100 -0.063 0.000 0.763 16 P CB -0.059 31.577 31.700 -0.106 0.000 0.835 17 I N -1.442 119.108 120.570 -0.034 0.000 2.272 17 I HA -0.210 3.950 4.170 -0.018 0.000 0.235 17 I C 1.735 177.846 176.117 -0.010 0.000 1.071 17 I CA 2.661 63.950 61.300 -0.017 0.000 1.374 17 I CB -0.012 37.985 38.000 -0.006 0.000 1.121 17 I HN -0.407 7.706 8.210 -0.037 0.075 0.420 18 C N -2.404 116.892 119.300 -0.006 0.000 2.481 18 C HA -0.036 4.423 4.460 -0.002 0.000 0.275 18 C C 0.859 175.845 174.990 -0.006 0.000 1.419 18 C CA -0.177 58.839 59.018 -0.003 0.000 1.773 18 C CB 0.090 27.831 27.740 0.001 0.000 1.862 18 C HN -0.256 7.971 8.230 -0.006 0.000 0.530 19 L N -1.012 120.204 121.223 -0.011 0.000 3.550 19 L HA -0.383 4.076 4.340 -0.016 -0.129 0.523 19 L C -1.098 175.767 176.870 -0.008 0.000 1.312 19 L CA 0.859 55.692 54.840 -0.012 0.000 0.864 19 L CB -2.680 39.372 42.059 -0.010 0.000 1.592 19 L HN -0.061 8.117 8.230 -0.014 0.044 0.859 20 E N -1.586 118.610 120.200 -0.007 0.000 2.446 20 E HA 0.288 4.636 4.350 -0.004 0.000 0.267 20 E C -1.562 175.035 176.600 -0.004 0.000 0.955 20 E CA -2.013 54.384 56.400 -0.004 0.000 0.842 20 E CB 3.186 32.885 29.700 -0.001 0.000 1.504 20 E HN -0.552 7.802 8.360 -0.009 0.000 0.438 21 L N 0.449 121.671 121.223 -0.001 0.000 2.371 21 L HA 0.078 4.417 4.340 -0.002 0.000 0.272 21 L C -0.501 176.370 176.870 0.002 0.000 1.124 21 L CA 0.043 54.883 54.840 -0.000 0.000 0.816 21 L CB 0.725 42.784 42.059 0.000 0.000 1.129 21 L HN 0.075 8.305 8.230 -0.001 0.000 0.448 22 L N 4.410 125.634 121.223 0.002 0.000 2.289 22 L HA 0.251 4.595 4.340 0.007 0.000 0.285 22 L C 0.210 177.084 176.870 0.007 0.000 1.049 22 L CA 0.106 54.949 54.840 0.006 0.000 0.804 22 L CB 0.426 42.488 42.059 0.007 0.000 1.195 22 L HN 0.532 8.763 8.230 0.001 0.000 0.428 23 T N 3.359 117.918 114.554 0.009 0.000 3.038 23 T HA -0.043 4.312 4.350 0.007 0.000 0.244 23 T C -0.740 173.967 174.700 0.011 0.000 1.016 23 T CA 0.027 62.132 62.100 0.009 0.000 1.098 23 T CB 0.353 69.226 68.868 0.007 0.000 0.954 23 T HN 0.544 8.790 8.240 0.010 0.000 0.469 24 E N -0.283 119.926 120.200 0.014 0.000 3.124 24 E HA 0.287 4.648 4.350 0.019 0.000 0.331 24 E C -2.660 173.955 176.600 0.026 0.000 1.139 24 E CA -1.561 54.850 56.400 0.018 0.000 0.949 24 E CB -0.312 29.397 29.700 0.016 0.000 1.423 24 E HN -0.082 8.287 8.360 0.015 0.000 0.388 25 P HA 0.193 4.766 4.420 0.043 -0.127 0.288 25 P C -1.296 176.040 177.300 0.059 0.000 1.291 25 P CA -0.502 62.623 63.100 0.041 0.000 0.766 25 P CB 1.290 33.010 31.700 0.032 0.000 1.242 26 L N -0.964 120.308 121.223 0.081 0.000 2.427 26 L HA 0.294 4.697 4.340 0.103 0.000 0.264 26 L C -0.276 176.639 176.870 0.076 0.000 0.989 26 L CA -0.934 53.978 54.840 0.120 0.000 0.865 26 L CB 0.759 42.958 42.059 0.233 0.000 1.209 26 L HN -0.274 8.002 8.230 0.076 0.000 0.430 27 S N 4.181 119.905 115.700 0.039 0.000 2.596 27 S HA -0.200 4.423 4.470 -0.016 -0.163 0.298 27 S C 0.164 174.709 174.600 -0.092 0.000 1.255 27 S CA 1.774 59.965 58.200 -0.015 0.000 1.083 27 S CB 0.080 63.275 63.200 -0.009 0.000 0.837 27 S HN 0.182 8.521 8.310 0.050 0.000 0.499 28 L N 5.361 126.465 121.223 -0.198 0.000 2.505 28 L HA -0.045 3.970 4.340 -0.541 0.000 0.226 28 L C 0.562 177.242 176.870 -0.318 0.000 1.211 28 L CA -0.364 54.209 54.840 -0.445 0.000 0.828 28 L CB 0.766 42.412 42.059 -0.688 0.000 1.331 28 L HN 0.256 8.343 8.230 -0.143 0.057 0.513 29 D N -0.888 119.306 120.400 -0.344 0.000 2.097 29 D HA -0.271 4.311 4.640 -0.096 0.000 0.197 29 D C 1.120 177.330 176.300 -0.151 0.000 0.984 29 D CA 2.940 56.856 54.000 -0.141 0.000 0.826 29 D CB 0.025 40.829 40.800 0.006 0.000 0.973 29 D HN 0.315 8.340 8.370 -0.575 0.000 0.460 30 C N -2.920 116.256 119.300 -0.206 0.000 2.432 30 C HA 0.276 4.640 4.460 -0.160 0.000 0.280 30 C C 0.862 175.674 174.990 -0.295 0.000 1.353 30 C CA 0.095 58.978 59.018 -0.226 0.000 1.766 30 C CB -0.363 27.226 27.740 -0.251 0.000 1.924 30 C HN 0.167 8.242 8.230 -0.257 0.000 0.509 31 G N -0.480 108.141 108.800 -0.299 0.000 2.798 31 G HA2 -0.193 3.677 3.960 -0.151 0.000 0.167 31 G HA3 -0.193 3.632 3.960 -0.227 0.000 0.167 31 G C -2.070 172.684 174.900 -0.242 0.000 1.082 31 G CA -0.439 44.517 45.100 -0.240 0.000 0.905 31 G HN -0.216 7.779 8.290 -0.286 0.124 0.514 32 H N -1.209 117.788 119.070 -0.121 0.000 2.771 32 H HA 0.304 4.819 4.556 -0.069 0.000 0.361 32 H C -1.650 173.623 175.328 -0.092 0.000 1.108 32 H CA -1.751 54.237 56.048 -0.099 0.000 1.201 32 H CB 3.479 33.175 29.762 -0.110 0.000 1.681 32 H HN -0.322 7.957 8.280 -0.123 -0.074 0.534 33 S N 3.652 119.400 115.700 0.079 0.000 2.462 33 S HA 0.218 4.705 4.470 0.028 0.000 0.294 33 S C -1.693 172.916 174.600 0.014 0.000 1.144 33 S CA -0.508 57.711 58.200 0.032 0.000 1.088 33 S CB 1.065 64.282 63.200 0.028 0.000 1.009 33 S HN 0.379 8.745 8.310 0.093 0.000 0.484 34 L N 0.538 121.777 121.223 0.026 0.000 2.341 34 L HA 0.318 4.662 4.340 0.007 0.000 0.254 34 L C -1.041 175.854 176.870 0.041 0.000 1.040 34 L CA -1.654 53.201 54.840 0.026 0.000 0.837 34 L CB 3.737 45.817 42.059 0.034 0.000 1.425 34 L HN 0.020 8.274 8.230 0.041 0.000 0.414 35 C N -0.220 119.100 119.300 0.033 0.000 2.656 35 C HA 0.000 4.477 4.460 0.029 0.000 0.391 35 C C 1.541 176.558 174.990 0.046 0.000 1.300 35 C CA 0.554 59.591 59.018 0.033 0.000 2.302 35 C CB 0.493 28.246 27.740 0.022 0.000 2.655 35 C HN 0.473 8.718 8.230 0.025 0.000 0.656 36 R N 1.442 121.962 120.500 0.034 0.000 2.148 36 R HA -0.308 4.058 4.340 0.043 0.000 0.227 36 R C 1.862 178.177 176.300 0.026 0.000 1.103 36 R CA 3.372 59.489 56.100 0.029 0.000 0.983 36 R CB -0.233 30.074 30.300 0.011 0.000 0.874 36 R HN 0.553 8.838 8.270 0.026 0.000 0.451 37 A N -2.260 120.574 122.820 0.024 0.000 1.861 37 A HA 0.035 4.364 4.320 0.015 0.000 0.212 37 A C 0.625 178.228 177.584 0.031 0.000 1.199 37 A CA 2.353 54.402 52.037 0.021 0.000 0.613 37 A CB -1.007 18.001 19.000 0.014 0.000 0.846 37 A HN 0.062 8.195 8.150 0.022 0.031 0.446 38 C N -2.592 116.729 119.300 0.035 0.000 2.403 38 C HA -0.227 4.253 4.460 0.033 0.000 0.279 38 C C 1.349 176.378 174.990 0.065 0.000 1.269 38 C CA 1.412 60.454 59.018 0.041 0.000 1.774 38 C CB -1.926 25.835 27.740 0.034 0.000 1.993 38 C HN 0.055 8.303 8.230 0.030 0.000 0.496 39 I N -3.916 116.705 120.570 0.085 0.000 2.315 39 I HA -0.133 4.131 4.170 0.156 0.000 0.233 39 I C 0.675 176.857 176.117 0.108 0.000 1.067 39 I CA 1.362 62.743 61.300 0.136 0.000 1.376 39 I CB 0.609 38.729 38.000 0.199 0.000 1.143 39 I HN -0.797 7.426 8.210 0.073 0.031 0.421 40 T N 0.823 115.417 114.554 0.068 0.000 2.939 40 T HA -0.200 4.168 4.350 0.030 0.000 0.319 40 T C -0.574 174.142 174.700 0.027 0.000 1.082 40 T CA 1.860 63.977 62.100 0.029 0.000 1.133 40 T CB 0.606 69.469 68.868 -0.008 0.000 1.019 40 T HN -0.427 7.850 8.240 0.061 0.000 0.548 41 V N 2.486 122.410 119.914 0.018 0.000 2.577 41 V HA 0.296 4.426 4.120 0.016 0.000 0.303 41 V C -0.795 175.301 176.094 0.004 0.000 1.042 41 V CA -1.302 61.007 62.300 0.015 0.000 0.872 41 V CB 2.487 34.322 31.823 0.020 0.000 0.998 41 V HN 0.049 8.246 8.190 0.011 0.000 0.423 42 S N 6.401 122.103 115.700 0.003 0.000 2.517 42 S HA -0.039 4.428 4.470 -0.004 0.000 0.228 42 S C -0.167 174.433 174.600 0.000 0.000 1.060 42 S CA 0.345 58.544 58.200 -0.001 0.000 0.937 42 S CB 0.302 63.501 63.200 -0.002 0.000 0.840 42 S HN 0.473 8.787 8.310 0.006 0.000 0.546 43 N N 1.827 120.529 118.700 0.002 0.000 2.400 43 N HA -0.146 4.595 4.740 0.001 0.000 0.278 43 N C -0.915 174.597 175.510 0.003 0.000 1.247 43 N CA 0.586 53.638 53.050 0.002 0.000 0.970 43 N CB -0.477 38.013 38.487 0.003 0.000 1.312 43 N HN -0.008 8.374 8.380 0.004 0.000 0.488 44 K N 4.885 125.286 120.400 0.002 0.000 2.389 44 K HA 0.204 4.526 4.320 0.003 0.000 0.261 44 K C -0.407 176.194 176.600 0.001 0.000 1.014 44 K CA -0.053 56.234 56.287 0.002 0.000 0.920 44 K CB 0.748 33.248 32.500 -0.000 0.000 1.149 44 K HN -0.049 8.201 8.250 0.000 0.000 0.444 45 E N 4.072 124.273 120.200 0.002 0.000 2.585 45 E HA 0.158 4.508 4.350 0.001 0.000 0.206 45 E C -1.237 175.364 176.600 0.002 0.000 1.007 45 E CA -0.547 55.854 56.400 0.002 0.000 1.028 45 E CB 0.959 30.661 29.700 0.002 0.000 1.087 45 E HN 0.462 8.824 8.360 0.003 0.000 0.455 46 A N 1.274 124.095 122.820 0.001 0.000 2.807 46 A HA 0.037 4.358 4.320 0.002 0.000 0.307 46 A C -0.928 176.656 177.584 0.000 0.000 1.532 46 A CA -0.123 51.914 52.037 0.001 0.000 1.215 46 A CB -1.025 17.975 19.000 0.001 0.000 1.127 46 A HN 0.020 8.093 8.150 0.001 0.078 0.543 47 V N 5.405 125.319 119.914 0.000 0.000 2.721 47 V HA -0.029 4.091 4.120 -0.001 0.000 0.236 47 V C 1.412 177.506 176.094 -0.000 0.000 1.116 47 V CA 1.530 63.830 62.300 -0.000 0.000 1.148 47 V CB 0.225 32.048 31.823 -0.000 0.000 0.886 47 V HN -0.186 8.005 8.190 0.001 0.000 0.490 48 T N -0.576 113.979 114.554 0.000 0.000 2.849 48 T HA -0.204 4.147 4.350 0.000 0.000 0.270 48 T C 0.034 174.734 174.700 0.001 0.000 1.066 48 T CA 1.594 63.694 62.100 0.001 0.000 1.130 48 T CB 0.247 69.116 68.868 0.001 0.000 0.864 48 T HN 0.095 8.336 8.240 0.001 0.000 0.481 49 S N 0.285 115.985 115.700 0.001 0.000 2.536 49 S HA 0.173 4.643 4.470 0.000 0.000 0.298 49 S C -1.213 173.387 174.600 -0.000 0.000 1.083 49 S CA -0.845 57.355 58.200 0.001 0.000 0.995 49 S CB 2.170 65.371 63.200 0.001 0.000 1.058 49 S HN -0.216 8.062 8.310 0.001 0.033 0.488 50 M N 1.958 121.558 119.600 -0.001 0.000 2.154 50 M HA 0.088 4.567 4.480 -0.002 0.000 0.251 50 M C 0.957 177.256 176.300 -0.003 0.000 1.200 50 M CA 0.002 55.301 55.300 -0.002 0.000 0.967 50 M CB 0.404 33.003 32.600 -0.002 0.000 1.362 50 M HN 0.167 8.456 8.290 -0.000 0.000 0.522 51 G N -1.525 107.273 108.800 -0.005 0.000 2.697 51 G HA2 -0.093 3.861 3.960 -0.010 0.000 0.686 51 G HA3 -0.093 3.864 3.960 -0.005 0.000 0.686 51 G C -1.894 173.002 174.900 -0.007 0.000 1.179 51 G CA -0.874 44.221 45.100 -0.007 0.000 0.765 51 G HN -0.012 8.275 8.290 -0.005 0.000 0.649 52 G N -0.783 108.010 108.800 -0.012 0.000 4.034 52 G HA2 0.019 3.976 3.960 -0.005 0.000 0.243 52 G HA3 0.019 3.974 3.960 -0.009 0.000 0.243 52 G C -1.584 173.305 174.900 -0.018 0.000 3.856 52 G CA -0.169 44.925 45.100 -0.010 0.000 0.558 52 G HN -0.167 8.113 8.290 -0.016 0.000 0.231 53 K N 1.357 121.741 120.400 -0.026 0.000 2.541 53 K HA 0.274 4.569 4.320 -0.042 0.000 0.250 53 K C -0.491 176.077 176.600 -0.054 0.000 0.950 53 K CA -0.645 55.609 56.287 -0.055 0.000 0.805 53 K CB 1.917 34.359 32.500 -0.097 0.000 1.166 53 K HN -0.263 7.975 8.250 -0.020 0.000 0.430 54 S N 4.904 120.591 115.700 -0.021 0.000 2.670 54 S HA -0.135 4.379 4.470 0.073 0.000 0.308 54 S C 0.269 174.884 174.600 0.025 0.000 1.232 54 S CA 0.487 58.721 58.200 0.057 0.000 1.126 54 S CB 0.350 63.669 63.200 0.198 0.000 0.897 54 S HN 0.181 8.491 8.310 0.001 0.000 0.508 55 S N 3.179 118.940 115.700 0.102 0.000 2.671 55 S HA 0.069 4.615 4.470 0.126 0.000 0.272 55 S C -0.424 174.367 174.600 0.318 0.000 1.174 55 S CA -0.896 57.405 58.200 0.168 0.000 1.004 55 S CB 1.122 64.378 63.200 0.093 0.000 1.077 55 S HN -0.227 8.135 8.310 0.088 0.000 0.553 56 C N 1.245 120.702 119.300 0.262 0.000 2.206 56 C HA 0.313 4.874 4.460 0.169 0.000 0.324 56 C C -0.957 174.097 174.990 0.107 0.000 1.120 56 C CA -2.963 56.163 59.018 0.179 0.000 1.546 56 C CB -0.859 26.971 27.740 0.149 0.000 2.023 56 C HN 0.299 8.660 8.230 0.218 0.000 0.448 57 P HA -0.024 4.423 4.420 0.044 0.000 0.234 57 P C -0.663 176.641 177.300 0.006 0.000 1.167 57 P CA 0.744 63.868 63.100 0.040 0.000 0.763 57 P CB 0.114 31.834 31.700 0.033 0.000 0.835 58 V N -3.011 116.896 119.914 -0.011 0.000 2.379 58 V HA -0.245 3.804 4.120 -0.118 0.000 0.243 58 V C 0.925 177.014 176.094 -0.010 0.000 1.035 58 V CA 1.980 64.219 62.300 -0.102 0.000 1.035 58 V CB 0.371 31.967 31.823 -0.378 0.000 0.673 58 V HN -0.040 8.085 8.190 0.022 0.079 0.457 59 C N -5.853 113.502 119.300 0.091 0.000 3.296 59 C HA 0.334 4.838 4.460 0.072 0.000 0.561 59 C C -0.622 174.415 174.990 0.078 0.000 1.292 59 C CA -0.773 58.309 59.018 0.106 0.000 2.601 59 C CB 1.906 29.754 27.740 0.180 0.000 3.617 59 C HN -0.335 7.966 8.230 0.118 0.000 0.502 60 G N 1.470 110.325 108.800 0.091 0.000 2.721 60 G HA2 -0.279 3.839 3.960 0.094 0.000 0.462 60 G HA3 -0.279 3.718 3.960 0.062 0.000 0.462 60 G C -1.548 173.398 174.900 0.078 0.000 1.062 60 G CA -0.080 45.068 45.100 0.081 0.000 1.233 60 G HN -0.174 8.186 8.290 0.117 0.000 0.545 61 I N -1.707 118.927 120.570 0.108 0.000 2.560 61 I HA 0.040 4.252 4.170 0.071 0.000 0.283 61 I C -0.526 175.695 176.117 0.173 0.000 1.115 61 I CA -1.113 60.247 61.300 0.100 0.000 1.066 61 I CB 2.635 40.668 38.000 0.055 0.000 1.221 61 I HN -0.490 7.807 8.210 0.145 0.000 0.450 62 S N 6.751 122.519 115.700 0.113 0.000 2.670 62 S HA -0.136 4.365 4.470 0.052 0.000 0.308 62 S C -0.362 174.316 174.600 0.131 0.000 1.232 62 S CA 1.022 59.271 58.200 0.081 0.000 1.126 62 S CB 0.037 63.257 63.200 0.032 0.000 0.897 62 S HN -0.035 8.321 8.310 0.076 0.000 0.508 63 Y N 2.477 122.770 120.300 -0.011 0.000 2.805 63 Y HA 0.348 4.924 4.550 0.043 0.000 0.321 63 Y C -1.915 173.950 175.900 -0.059 0.000 1.203 63 Y CA -1.908 56.178 58.100 -0.023 0.000 1.165 63 Y CB 1.940 40.340 38.460 -0.100 0.000 1.371 63 Y HN -0.481 7.730 8.280 -0.116 0.000 0.564 64 S N -1.719 113.956 115.700 -0.042 0.000 2.570 64 S HA 0.243 4.502 4.470 -0.352 0.000 0.270 64 S C -1.501 173.006 174.600 -0.155 0.000 1.149 64 S CA -0.772 57.289 58.200 -0.232 0.000 0.837 64 S CB 3.151 66.121 63.200 -0.384 0.000 1.124 64 S HN 0.045 8.499 8.310 0.240 0.000 0.465 65 F N 0.739 120.676 119.950 -0.022 0.000 2.713 65 F HA 0.143 4.735 4.527 0.108 0.000 0.294 65 F C -0.223 175.566 175.800 -0.018 0.000 1.152 65 F CA 0.580 58.602 58.000 0.036 0.000 1.385 65 F CB 0.341 39.364 39.000 0.038 0.000 0.981 65 F HN 0.318 8.687 8.300 0.115 0.000 0.514 66 E N -1.812 118.396 120.200 0.015 0.000 2.399 66 E HA -0.025 4.356 4.350 0.052 0.000 0.206 66 E C 0.850 177.457 176.600 0.011 0.000 0.812 66 E CA 0.513 56.903 56.400 -0.017 0.000 1.138 66 E CB -0.272 29.368 29.700 -0.100 0.000 1.140 66 E HN 0.142 8.330 8.360 -0.114 0.104 0.536 67 H N 0.698 119.794 119.070 0.045 0.000 2.422 67 H HA -0.223 4.348 4.556 0.024 0.000 0.298 67 H C 2.328 177.672 175.328 0.027 0.000 1.098 67 H CA 2.675 58.739 56.048 0.027 0.000 1.315 67 H CB -0.333 29.438 29.762 0.014 0.000 1.382 67 H HN 0.067 8.177 8.280 -0.283 0.000 0.523 68 L N -4.406 116.904 121.223 0.145 0.000 2.056 68 L HA -0.280 4.109 4.340 0.082 0.000 0.207 68 L C 0.671 177.593 176.870 0.086 0.000 1.078 68 L CA 2.056 56.954 54.840 0.097 0.000 0.749 68 L CB 0.060 42.172 42.059 0.089 0.000 0.901 68 L HN -0.033 8.248 8.230 0.128 0.026 0.433 69 Q N -5.032 114.821 119.800 0.089 0.000 2.201 69 Q HA 0.056 4.435 4.340 0.065 0.000 0.236 69 Q C -0.245 175.796 176.000 0.068 0.000 0.857 69 Q CA -0.607 55.239 55.803 0.072 0.000 1.025 69 Q CB -0.345 28.434 28.738 0.069 0.000 1.124 69 Q HN -0.600 7.644 8.270 0.097 0.085 0.473 70 A N 0.836 123.706 122.820 0.082 0.000 1.887 70 A HA -0.010 4.351 4.320 0.069 0.000 0.212 70 A C 0.269 177.894 177.584 0.068 0.000 1.198 70 A CA 1.320 53.407 52.037 0.083 0.000 0.628 70 A CB 0.746 19.823 19.000 0.129 0.000 0.847 70 A HN -0.337 7.683 8.150 0.096 0.187 0.449 71 N N -1.486 117.252 118.700 0.063 0.000 2.284 71 N HA 0.247 5.021 4.740 0.056 0.000 0.300 71 N C -0.982 174.559 175.510 0.051 0.000 1.047 71 N CA -0.058 53.023 53.050 0.051 0.000 0.821 71 N CB 1.522 40.029 38.487 0.032 0.000 1.337 71 N HN -0.216 8.206 8.380 0.069 0.000 0.482 72 Q N 2.695 122.535 119.800 0.066 0.000 2.534 72 Q HA -0.009 4.365 4.340 0.055 0.000 0.252 72 Q C 0.163 176.227 176.000 0.106 0.000 0.850 72 Q CA 1.187 57.034 55.803 0.073 0.000 0.974 72 Q CB 0.788 29.568 28.738 0.071 0.000 1.205 72 Q HN 0.365 8.682 8.270 0.078 0.000 0.593 73 H N -0.099 118.977 119.070 0.011 0.000 2.297 73 H HA -0.074 4.486 4.556 0.007 0.000 0.317 73 H C -0.549 174.783 175.328 0.006 0.000 1.062 73 H CA -0.399 55.654 56.048 0.008 0.000 1.431 73 H CB 0.280 30.046 29.762 0.008 0.000 1.452 73 H HN -0.036 8.353 8.280 0.182 0.000 0.565 74 L N 2.640 123.764 121.223 -0.166 0.000 2.623 74 L HA -0.083 4.028 4.340 -0.381 0.000 0.281 74 L C -1.130 175.672 176.870 -0.113 0.000 1.150 74 L CA -0.278 54.435 54.840 -0.212 0.000 0.965 74 L CB -0.217 41.793 42.059 -0.082 0.000 1.303 74 L HN -0.226 8.031 8.230 0.046 0.000 0.467 75 A N 5.312 128.054 122.820 -0.129 0.000 2.350 75 A HA 0.255 4.543 4.320 -0.053 0.000 0.324 75 A C -1.066 176.477 177.584 -0.068 0.000 1.118 75 A CA -0.854 51.139 52.037 -0.073 0.000 0.783 75 A CB 1.851 20.817 19.000 -0.056 0.000 1.236 75 A HN -0.198 7.838 8.150 -0.190 0.000 0.457 76 N N 1.762 120.431 118.700 -0.052 0.000 2.513 76 N HA 0.072 4.782 4.740 -0.049 0.000 0.274 76 N C -0.413 175.072 175.510 -0.041 0.000 1.189 76 N CA -0.195 52.827 53.050 -0.046 0.000 0.975 76 N CB 0.936 39.397 38.487 -0.043 0.000 1.157 76 N HN 0.095 8.447 8.380 -0.046 0.000 0.465 77 I N 1.392 121.940 120.570 -0.037 0.000 2.529 77 I HA -0.006 4.145 4.170 -0.031 0.000 0.284 77 I C 0.648 176.748 176.117 -0.029 0.000 1.082 77 I CA 0.831 62.112 61.300 -0.031 0.000 1.406 77 I CB 0.619 38.603 38.000 -0.028 0.000 1.405 77 I HN 0.205 8.393 8.210 -0.037 0.000 0.548 78 V N 1.358 121.256 119.914 -0.027 0.000 3.455 78 V HA 0.245 4.348 4.120 -0.028 0.000 0.250 78 V C 0.333 176.414 176.094 -0.023 0.000 1.230 78 V CA 0.350 62.634 62.300 -0.027 0.000 1.105 78 V CB 0.743 32.549 31.823 -0.028 0.000 0.850 78 V HN 0.260 8.435 8.190 -0.026 0.000 0.461 79 E N 0.000 120.188 120.200 -0.020 0.000 2.725 79 E HA 0.000 4.340 4.350 -0.017 0.000 0.291 79 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 79 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 79 E HN 0.000 8.348 8.360 -0.021 0.000 0.440