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 2d9d_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSIL KIEKVLKRMR EIKNELLQAQ NPSELYLSSK TELQGLIGQL DATA SEQUENCE DEVSLEKNPC IREARRRAVI EVQTLITYID LKESGPSSG 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 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 S N 3.479 119.180 115.700 0.001 0.000 2.733 2 S HA 0.149 4.620 4.470 0.001 0.000 0.307 2 S C -0.040 174.560 174.600 0.001 0.000 1.127 2 S CA -0.401 57.800 58.200 0.001 0.000 1.097 2 S CB 0.759 63.959 63.200 0.001 0.000 1.003 2 S HN -0.015 8.296 8.310 0.001 0.000 0.477 3 S N 6.381 122.081 115.700 0.001 0.000 2.558 3 S HA -0.359 4.111 4.470 0.001 0.000 0.287 3 S C 0.887 175.488 174.600 0.001 0.000 1.321 3 S CA 1.048 59.248 58.200 0.001 0.000 1.048 3 S CB 0.184 63.385 63.200 0.001 0.000 0.844 3 S HN 0.530 8.841 8.310 0.001 0.000 0.512 4 G N 6.351 115.151 108.800 0.001 0.000 2.909 4 G HA2 -0.271 3.690 3.960 0.001 0.000 0.198 4 G HA3 -0.271 3.690 3.960 0.001 0.000 0.198 4 G C 0.277 175.177 174.900 0.001 0.000 1.124 4 G CA 0.133 45.233 45.100 0.001 0.000 0.796 4 G HN 0.565 8.856 8.290 0.001 0.000 0.489 5 S N 2.387 118.088 115.700 0.001 0.000 2.404 5 S HA 0.061 4.532 4.470 0.001 0.000 0.223 5 S C 0.019 174.620 174.600 0.001 0.000 1.040 5 S CA 1.702 59.903 58.200 0.001 0.000 0.957 5 S CB 0.902 64.103 63.200 0.001 0.000 0.826 5 S HN 0.148 8.459 8.310 0.001 0.000 0.491 6 S N -0.385 115.316 115.700 0.001 0.000 2.646 6 S HA 0.170 4.640 4.470 0.001 0.000 0.276 6 S C -0.791 173.810 174.600 0.001 0.000 1.222 6 S CA -0.021 58.179 58.200 0.001 0.000 1.014 6 S CB 1.139 64.340 63.200 0.001 0.000 0.991 6 S HN -0.157 8.154 8.310 0.001 0.000 0.533 7 G N -0.190 108.611 108.800 0.001 0.000 2.326 7 G HA2 -0.124 3.836 3.960 0.001 0.000 0.299 7 G HA3 -0.124 3.836 3.960 0.002 0.000 0.299 7 G C -0.269 174.632 174.900 0.002 0.000 1.643 7 G CA -0.144 44.957 45.100 0.002 0.000 0.916 7 G HN -0.304 7.986 8.290 0.001 0.000 0.700 8 S N 2.534 118.235 115.700 0.002 0.000 2.497 8 S HA 0.142 4.613 4.470 0.002 0.000 0.218 8 S C 0.747 175.349 174.600 0.002 0.000 1.023 8 S CA 0.768 58.969 58.200 0.002 0.000 0.913 8 S CB 0.762 63.963 63.200 0.002 0.000 0.800 8 S HN 0.248 8.559 8.310 0.002 0.000 0.505 9 I N 1.020 121.591 120.570 0.002 0.000 2.494 9 I HA -0.097 4.075 4.170 0.002 0.000 0.250 9 I C 1.456 177.574 176.117 0.002 0.000 1.112 9 I CA 1.776 63.077 61.300 0.002 0.000 1.438 9 I CB 0.100 38.101 38.000 0.002 0.000 1.111 9 I HN -0.419 7.792 8.210 0.002 0.000 0.431 10 L N -0.939 120.285 121.223 0.002 0.000 2.079 10 L HA -0.455 3.886 4.340 0.002 0.000 0.210 10 L C 1.953 178.825 176.870 0.003 0.000 1.081 10 L CA 3.456 58.297 54.840 0.002 0.000 0.752 10 L CB -0.580 41.480 42.059 0.002 0.000 0.896 10 L HN -0.185 8.046 8.230 0.002 0.000 0.433 11 K N -2.454 117.948 120.400 0.003 0.000 2.152 11 K HA -0.315 4.006 4.320 0.003 0.000 0.206 11 K C 2.100 178.702 176.600 0.004 0.000 1.048 11 K CA 2.875 59.164 56.287 0.003 0.000 0.933 11 K CB -0.242 32.260 32.500 0.003 0.000 0.721 11 K HN -0.092 8.148 8.250 0.002 0.011 0.447 12 I N -1.326 119.246 120.570 0.004 0.000 2.339 12 I HA -0.391 3.782 4.170 0.005 0.000 0.245 12 I C 1.753 177.872 176.117 0.004 0.000 1.096 12 I CA 3.074 64.376 61.300 0.004 0.000 1.408 12 I CB 0.095 38.098 38.000 0.004 0.000 1.092 12 I HN -0.540 7.542 8.210 0.003 0.129 0.423 13 E N 0.059 120.261 120.200 0.004 0.000 2.208 13 E HA -0.451 3.901 4.350 0.004 0.000 0.202 13 E C 2.392 178.995 176.600 0.004 0.000 1.014 13 E CA 3.510 59.912 56.400 0.004 0.000 0.819 13 E CB -0.786 28.915 29.700 0.003 0.000 0.735 13 E HN 0.026 8.388 8.360 0.003 0.000 0.469 14 K N -1.431 118.972 120.400 0.004 0.000 2.057 14 K HA -0.228 4.095 4.320 0.005 0.000 0.206 14 K C 2.210 178.814 176.600 0.006 0.000 1.050 14 K CA 2.969 59.259 56.287 0.005 0.000 0.935 14 K CB -0.206 32.296 32.500 0.004 0.000 0.715 14 K HN -0.690 7.534 8.250 0.004 0.028 0.439 15 V N -2.501 117.417 119.914 0.007 0.000 2.636 15 V HA -0.379 3.746 4.120 0.009 0.000 0.258 15 V C 1.040 177.140 176.094 0.009 0.000 1.092 15 V CA 3.449 65.754 62.300 0.008 0.000 1.110 15 V CB -0.462 31.366 31.823 0.008 0.000 0.685 15 V HN -0.040 8.060 8.190 0.006 0.094 0.481 16 L N -5.323 115.905 121.223 0.008 0.000 2.537 16 L HA 0.098 4.444 4.340 0.011 0.000 0.224 16 L C 1.363 178.238 176.870 0.008 0.000 1.065 16 L CA 0.687 55.532 54.840 0.008 0.000 0.860 16 L CB -0.059 42.005 42.059 0.007 0.000 1.086 16 L HN -0.908 7.166 8.230 0.007 0.160 0.482 17 K N 1.050 121.454 120.400 0.007 0.000 2.063 17 K HA -0.348 3.975 4.320 0.005 0.000 0.208 17 K C 2.655 179.259 176.600 0.007 0.000 1.048 17 K CA 3.473 59.764 56.287 0.006 0.000 0.928 17 K CB -0.232 32.271 32.500 0.005 0.000 0.713 17 K HN -0.070 7.975 8.250 0.006 0.208 0.442 18 R N -1.985 118.520 120.500 0.008 0.000 2.080 18 R HA -0.065 4.279 4.340 0.008 0.000 0.222 18 R C 1.878 178.185 176.300 0.012 0.000 1.107 18 R CA 1.932 58.037 56.100 0.009 0.000 0.980 18 R CB -0.514 29.791 30.300 0.009 0.000 0.879 18 R HN -0.434 7.841 8.270 0.008 0.000 0.439 19 M N 0.192 119.801 119.600 0.014 0.000 2.113 19 M HA -0.449 4.045 4.480 0.024 0.000 0.255 19 M C 1.719 178.031 176.300 0.020 0.000 1.073 19 M CA 3.475 58.787 55.300 0.020 0.000 1.091 19 M CB -0.656 31.955 32.600 0.020 0.000 1.309 19 M HN -0.250 8.048 8.290 0.013 0.000 0.407 20 R N -3.035 117.474 120.500 0.014 0.000 2.083 20 R HA -0.473 3.874 4.340 0.013 0.000 0.237 20 R C 2.539 178.847 176.300 0.013 0.000 1.137 20 R CA 3.860 59.967 56.100 0.012 0.000 0.951 20 R CB -0.284 30.020 30.300 0.008 0.000 0.851 20 R HN -0.421 7.859 8.270 0.012 -0.002 0.434 21 E N -0.519 119.688 120.200 0.011 0.000 2.038 21 E HA -0.354 4.000 4.350 0.008 0.000 0.195 21 E C 2.450 179.058 176.600 0.012 0.000 1.000 21 E CA 2.839 59.244 56.400 0.009 0.000 0.803 21 E CB -0.156 29.549 29.700 0.007 0.000 0.750 21 E HN -0.784 7.516 8.360 0.010 0.067 0.448 22 I N -0.276 120.303 120.570 0.016 0.000 2.068 22 I HA -0.649 3.529 4.170 0.013 0.000 0.238 22 I C 1.505 177.640 176.117 0.029 0.000 1.046 22 I CA 3.887 65.199 61.300 0.020 0.000 1.306 22 I CB -0.421 37.594 38.000 0.026 0.000 1.023 22 I HN 0.216 8.436 8.210 0.016 0.000 0.399 23 K N -1.192 119.232 120.400 0.039 0.000 2.071 23 K HA -0.581 3.788 4.320 0.082 0.000 0.217 23 K C 2.320 178.945 176.600 0.041 0.000 1.054 23 K CA 3.875 60.194 56.287 0.053 0.000 0.937 23 K CB -0.345 32.178 32.500 0.039 0.000 0.719 23 K HN -0.387 7.885 8.250 0.036 0.000 0.454 24 N N -1.607 117.108 118.700 0.024 0.000 2.013 24 N HA -0.324 4.427 4.740 0.018 0.000 0.195 24 N C 2.102 177.619 175.510 0.013 0.000 1.051 24 N CA 2.971 56.031 53.050 0.016 0.000 0.851 24 N CB -0.413 38.080 38.487 0.009 0.000 1.044 24 N HN -0.723 7.674 8.380 0.020 -0.004 0.422 25 E N 0.057 120.262 120.200 0.008 0.000 2.284 25 E HA -0.327 4.239 4.350 -0.005 -0.219 0.200 25 E C 2.725 179.320 176.600 -0.009 0.000 1.008 25 E CA 2.748 59.146 56.400 -0.003 0.000 0.829 25 E CB -0.280 29.417 29.700 -0.006 0.000 0.744 25 E HN -0.459 7.907 8.360 0.009 0.000 0.491 26 L N -1.582 119.644 121.223 0.006 0.000 2.127 26 L HA -0.106 4.209 4.340 -0.043 0.000 0.203 26 L C 1.032 177.913 176.870 0.020 0.000 1.080 26 L CA 2.777 57.618 54.840 0.002 0.000 0.768 26 L CB 0.260 42.347 42.059 0.047 0.000 0.924 26 L HN -0.275 7.797 8.230 0.020 0.170 0.444 27 L N -2.244 119.004 121.223 0.042 0.000 1.994 27 L HA -0.446 3.938 4.340 0.073 0.000 0.208 27 L C 1.973 178.857 176.870 0.023 0.000 1.071 27 L CA 3.256 58.124 54.840 0.046 0.000 0.745 27 L CB -0.045 42.036 42.059 0.038 0.000 0.892 27 L HN -0.130 8.035 8.230 0.041 0.090 0.431 28 Q N -3.864 115.942 119.800 0.010 0.000 2.226 28 Q HA -0.272 4.072 4.340 0.006 0.000 0.204 28 Q C 0.381 176.376 176.000 -0.008 0.000 0.975 28 Q CA 0.984 56.788 55.803 0.002 0.000 0.866 28 Q CB -0.028 28.709 28.738 -0.001 0.000 0.915 28 Q HN -0.508 7.768 8.270 0.010 0.000 0.440 29 A N 0.453 123.261 122.820 -0.020 0.000 2.553 29 A HA -0.199 4.096 4.320 -0.040 0.000 0.258 29 A C 0.051 177.613 177.584 -0.038 0.000 1.069 29 A CA 0.657 52.668 52.037 -0.044 0.000 0.767 29 A CB 0.130 19.080 19.000 -0.083 0.000 0.997 29 A HN -0.507 7.511 8.150 -0.017 0.122 0.512 30 Q N 3.105 122.887 119.800 -0.030 0.000 2.049 30 Q HA -0.200 4.137 4.340 -0.005 0.000 0.198 30 Q C -0.050 175.934 176.000 -0.025 0.000 0.971 30 Q CA 2.032 57.824 55.803 -0.017 0.000 0.833 30 Q CB 0.113 28.844 28.738 -0.011 0.000 0.896 30 Q HN 0.041 8.293 8.270 -0.031 0.000 0.434 31 N N -2.246 116.426 118.700 -0.046 0.000 3.012 31 N HA 0.261 4.982 4.740 -0.031 0.000 0.270 31 N C -1.475 173.961 175.510 -0.124 0.000 1.469 31 N CA -2.264 50.754 53.050 -0.053 0.000 0.928 31 N CB 0.336 38.805 38.487 -0.031 0.000 1.219 31 N HN 0.040 8.391 8.380 -0.048 0.000 0.492 32 P HA 0.089 4.295 4.420 -0.358 0.000 0.239 32 P C 0.358 177.263 177.300 -0.659 0.000 1.184 32 P CA 0.581 63.385 63.100 -0.493 0.000 0.760 32 P CB 0.180 31.459 31.700 -0.701 0.000 0.884 33 S N -1.055 114.497 115.700 -0.246 0.000 2.434 33 S HA -0.257 4.425 4.470 0.352 0.000 0.243 33 S C 1.123 175.737 174.600 0.022 0.000 1.045 33 S CA 2.980 61.206 58.200 0.043 0.000 1.019 33 S CB -0.435 62.806 63.200 0.068 0.000 0.811 33 S HN 0.595 8.719 8.310 -0.139 0.103 0.485 34 E N -1.310 118.833 120.200 -0.094 0.000 2.201 34 E HA -0.054 4.299 4.350 0.004 0.000 0.193 34 E C 1.798 178.345 176.600 -0.089 0.000 0.957 34 E CA 1.093 57.462 56.400 -0.051 0.000 0.858 34 E CB -0.286 29.388 29.700 -0.044 0.000 0.816 34 E HN -0.601 7.627 8.360 -0.146 0.045 0.475 35 L N 1.471 122.570 121.223 -0.206 0.000 2.043 35 L HA -0.414 3.861 4.340 -0.108 0.000 0.212 35 L C 2.488 179.283 176.870 -0.125 0.000 1.075 35 L CA 2.924 57.648 54.840 -0.192 0.000 0.752 35 L CB -0.297 41.600 42.059 -0.270 0.000 0.891 35 L HN -0.423 7.552 8.230 -0.266 0.095 0.432 36 Y N -4.124 116.155 120.300 -0.034 0.000 2.271 36 Y HA -0.378 4.134 4.550 -0.062 0.000 0.284 36 Y C 2.297 178.174 175.900 -0.038 0.000 1.189 36 Y CA 2.646 60.715 58.100 -0.051 0.000 1.229 36 Y CB -1.333 37.087 38.460 -0.068 0.000 0.973 36 Y HN 0.016 7.934 8.280 -0.592 0.008 0.537 37 L N -3.467 117.815 121.223 0.098 0.000 2.145 37 L HA -0.264 4.112 4.340 0.059 0.000 0.201 37 L C 2.178 179.065 176.870 0.028 0.000 1.075 37 L CA 2.949 57.822 54.840 0.054 0.000 0.773 37 L CB -0.177 41.904 42.059 0.038 0.000 0.936 37 L HN -0.112 7.981 8.230 0.065 0.175 0.451 38 S N -0.273 115.433 115.700 0.009 0.000 2.335 38 S HA -0.242 4.231 4.470 0.005 0.000 0.217 38 S C 2.002 176.606 174.600 0.007 0.000 1.032 38 S CA 4.056 62.257 58.200 0.001 0.000 0.985 38 S CB -0.455 62.737 63.200 -0.013 0.000 0.896 38 S HN -0.574 7.669 8.310 -0.001 0.066 0.445 39 S N 1.348 117.048 115.700 0.001 0.000 2.381 39 S HA -0.471 4.004 4.470 0.008 0.000 0.230 39 S C 1.999 176.618 174.600 0.031 0.000 1.052 39 S CA 3.579 61.787 58.200 0.013 0.000 1.068 39 S CB -0.176 63.032 63.200 0.012 0.000 0.918 39 S HN 0.406 8.604 8.310 -0.017 0.102 0.448 40 K N 2.057 122.481 120.400 0.041 0.000 1.984 40 K HA -0.287 4.059 4.320 0.043 0.000 0.209 40 K C 2.127 178.743 176.600 0.027 0.000 1.046 40 K CA 3.414 59.724 56.287 0.039 0.000 0.934 40 K CB -0.194 32.330 32.500 0.041 0.000 0.717 40 K HN -0.364 7.910 8.250 0.047 0.004 0.438 41 T N 1.915 116.483 114.554 0.022 0.000 2.649 41 T HA -0.483 3.875 4.350 0.015 0.000 0.268 41 T C 2.058 176.766 174.700 0.014 0.000 1.036 41 T CA 5.030 67.139 62.100 0.015 0.000 1.157 41 T CB -0.184 68.691 68.868 0.012 0.000 0.861 41 T HN -0.441 7.814 8.240 0.024 0.000 0.445 42 E N 0.648 120.856 120.200 0.014 0.000 2.051 42 E HA -0.271 4.085 4.350 0.010 0.000 0.192 42 E C 2.240 178.849 176.600 0.015 0.000 0.991 42 E CA 2.818 59.226 56.400 0.012 0.000 0.799 42 E CB -0.374 29.333 29.700 0.011 0.000 0.748 42 E HN -0.178 8.189 8.360 0.014 0.002 0.449 43 L N -1.682 119.553 121.223 0.021 0.000 1.990 43 L HA -0.546 3.808 4.340 0.023 0.000 0.213 43 L C 2.204 179.085 176.870 0.019 0.000 1.072 43 L CA 3.221 58.076 54.840 0.024 0.000 0.755 43 L CB -0.363 41.716 42.059 0.033 0.000 0.889 43 L HN -0.785 7.383 8.230 0.023 0.077 0.432 44 Q N -2.634 117.177 119.800 0.018 0.000 2.133 44 Q HA -0.406 3.943 4.340 0.015 0.000 0.208 44 Q C 2.640 178.648 176.000 0.012 0.000 0.991 44 Q CA 3.393 59.205 55.803 0.015 0.000 0.867 44 Q CB -0.464 28.281 28.738 0.013 0.000 0.911 44 Q HN -0.162 8.119 8.270 0.020 0.000 0.417 45 G N -1.131 107.676 108.800 0.011 0.000 2.446 45 G HA2 -0.280 3.685 3.960 0.008 0.000 0.217 45 G HA3 -0.280 3.685 3.960 0.008 0.000 0.217 45 G C 1.056 175.961 174.900 0.009 0.000 1.168 45 G CA 1.620 46.726 45.100 0.009 0.000 0.771 45 G HN -0.744 7.456 8.290 0.012 0.097 0.551 46 L N 1.338 122.567 121.223 0.010 0.000 1.951 46 L HA -0.545 3.801 4.340 0.009 0.000 0.222 46 L C 2.245 179.121 176.870 0.009 0.000 1.078 46 L CA 2.787 57.633 54.840 0.010 0.000 0.778 46 L CB -0.414 41.652 42.059 0.012 0.000 0.893 46 L HN -0.781 7.456 8.230 0.012 0.000 0.436 47 I N -2.205 118.372 120.570 0.011 0.000 2.147 47 I HA -0.665 3.510 4.170 0.010 0.000 0.245 47 I C 2.413 178.535 176.117 0.008 0.000 1.059 47 I CA 3.889 65.195 61.300 0.010 0.000 1.320 47 I CB -0.799 37.208 38.000 0.011 0.000 1.021 47 I HN -0.597 7.621 8.210 0.013 0.000 0.415 48 G N -2.191 106.613 108.800 0.008 0.000 2.556 48 G HA2 -0.418 3.545 3.960 0.006 0.000 0.220 48 G HA3 -0.418 3.596 3.960 0.006 -0.051 0.220 48 G C 1.722 176.625 174.900 0.006 0.000 1.156 48 G CA 2.026 47.129 45.100 0.006 0.000 0.766 48 G HN -0.457 7.753 8.290 0.008 0.085 0.583 49 Q N 1.870 121.673 119.800 0.006 0.000 2.152 49 Q HA -0.370 3.973 4.340 0.004 0.000 0.206 49 Q C 2.747 178.750 176.000 0.005 0.000 0.985 49 Q CA 2.794 58.600 55.803 0.005 0.000 0.863 49 Q CB -0.350 28.391 28.738 0.005 0.000 0.904 49 Q HN 0.180 8.350 8.270 0.006 0.104 0.422 50 L N -1.558 119.668 121.223 0.005 0.000 2.081 50 L HA -0.483 3.860 4.340 0.005 0.000 0.212 50 L C 1.793 178.666 176.870 0.004 0.000 1.080 50 L CA 2.829 57.672 54.840 0.005 0.000 0.754 50 L CB -0.888 41.175 42.059 0.006 0.000 0.893 50 L HN 0.153 8.270 8.230 0.006 0.117 0.433 51 D N -1.796 118.607 120.400 0.004 0.000 2.239 51 D HA -0.336 4.306 4.640 0.004 0.000 0.202 51 D C 2.124 178.426 176.300 0.003 0.000 0.993 51 D CA 3.013 57.015 54.000 0.004 0.000 0.874 51 D CB -0.402 40.401 40.800 0.004 0.000 0.922 51 D HN -0.321 7.921 8.370 0.005 0.131 0.464 52 E N -1.194 119.008 120.200 0.003 0.000 2.072 52 E HA -0.189 4.163 4.350 0.003 0.000 0.191 52 E C 1.921 178.523 176.600 0.003 0.000 0.985 52 E CA 2.118 58.520 56.400 0.003 0.000 0.801 52 E CB 0.136 29.838 29.700 0.003 0.000 0.750 52 E HN 0.117 8.313 8.360 0.004 0.166 0.452 53 V N -6.821 113.095 119.914 0.003 0.000 3.350 53 V HA 0.067 4.188 4.120 0.003 0.000 0.354 53 V C -0.540 175.556 176.094 0.003 0.000 1.257 53 V CA -1.277 61.025 62.300 0.003 0.000 1.323 53 V CB -0.933 30.892 31.823 0.003 0.000 1.201 53 V HN -0.605 7.498 8.190 0.003 0.089 0.447 54 S N 0.099 115.800 115.700 0.003 0.000 2.553 54 S HA -0.174 4.298 4.470 0.003 0.000 0.271 54 S C 0.577 175.178 174.600 0.002 0.000 1.362 54 S CA 0.359 58.561 58.200 0.003 0.000 1.010 54 S CB 0.592 63.793 63.200 0.003 0.000 0.865 54 S HN -0.920 7.266 8.310 0.003 0.125 0.543 55 L N 2.078 123.303 121.223 0.002 0.000 2.841 55 L HA -0.254 4.087 4.340 0.002 0.000 0.282 55 L C -0.579 176.292 176.870 0.002 0.000 1.130 55 L CA 1.459 56.300 54.840 0.002 0.000 0.996 55 L CB -1.821 40.239 42.059 0.002 0.000 1.364 55 L HN 0.295 8.527 8.230 0.003 0.000 0.466 56 E N 6.786 126.987 120.200 0.002 0.000 2.405 56 E HA 0.134 4.485 4.350 0.002 0.000 0.249 56 E C 0.353 176.954 176.600 0.001 0.000 1.028 56 E CA -1.782 54.619 56.400 0.002 0.000 0.897 56 E CB 1.660 31.361 29.700 0.002 0.000 1.262 56 E HN 0.002 8.363 8.360 0.002 0.000 0.442 57 K N 0.938 121.338 120.400 0.001 0.000 3.277 57 K HA 0.002 4.323 4.320 0.001 0.000 0.280 57 K C -1.379 175.221 176.600 0.001 0.000 1.182 57 K CA -0.446 55.842 56.287 0.001 0.000 1.219 57 K CB -1.801 30.700 32.500 0.001 0.000 1.373 57 K HN 0.137 8.387 8.250 0.001 0.000 0.392 58 N N -1.177 117.523 118.700 0.001 0.000 2.367 58 N HA 0.324 5.065 4.740 0.001 0.000 0.278 58 N C -2.021 173.490 175.510 0.001 0.000 1.117 58 N CA -1.235 51.816 53.050 0.001 0.000 0.867 58 N CB 2.991 41.478 38.487 0.001 0.000 1.649 58 N HN -0.561 7.711 8.380 0.001 0.109 0.479 59 P HA 0.048 4.469 4.420 0.001 0.000 0.216 59 P C 1.110 178.410 177.300 0.001 0.000 1.153 59 P CA 2.150 65.251 63.100 0.001 0.000 0.844 59 P CB 0.536 32.236 31.700 0.001 0.000 0.787 60 C N -2.510 116.790 119.300 0.001 0.000 2.403 60 C HA -0.354 4.106 4.460 0.001 0.000 0.277 60 C C 1.936 176.927 174.990 0.002 0.000 1.248 60 C CA 3.921 62.940 59.018 0.001 0.000 1.762 60 C CB -0.760 26.980 27.740 0.001 0.000 2.014 60 C HN 0.399 8.630 8.230 0.001 0.000 0.486 61 I N 0.254 120.825 120.570 0.002 0.000 2.094 61 I HA -0.399 3.772 4.170 0.002 0.000 0.234 61 I C 1.937 178.055 176.117 0.002 0.000 1.063 61 I CA 2.126 63.427 61.300 0.002 0.000 1.328 61 I CB -1.173 36.828 38.000 0.002 0.000 1.058 61 I HN -0.369 7.826 8.210 0.002 0.016 0.400 62 R N -1.485 119.016 120.500 0.002 0.000 2.165 62 R HA -0.515 3.826 4.340 0.002 0.000 0.254 62 R C 3.026 179.327 176.300 0.002 0.000 1.153 62 R CA 3.744 59.846 56.100 0.002 0.000 0.971 62 R CB -0.479 29.822 30.300 0.002 0.000 0.878 62 R HN -0.691 7.581 8.270 0.002 0.000 0.449 63 E N -1.220 118.982 120.200 0.002 0.000 2.004 63 E HA -0.206 4.146 4.350 0.002 0.000 0.192 63 E C 2.069 178.670 176.600 0.002 0.000 0.987 63 E CA 2.469 58.870 56.400 0.002 0.000 0.822 63 E CB -0.637 29.064 29.700 0.002 0.000 0.779 63 E HN -0.236 8.115 8.360 0.002 0.010 0.458 64 A N 0.371 123.193 122.820 0.002 0.000 1.894 64 A HA -0.539 3.782 4.320 0.003 0.000 0.220 64 A C 1.899 179.485 177.584 0.003 0.000 1.237 64 A CA 3.471 55.510 52.037 0.003 0.000 0.660 64 A CB -0.715 18.286 19.000 0.003 0.000 0.835 64 A HN 0.088 8.145 8.150 0.002 0.095 0.461 65 R N -2.096 118.406 120.500 0.003 0.000 2.122 65 R HA -0.421 3.922 4.340 0.004 0.000 0.236 65 R C 1.987 178.290 176.300 0.005 0.000 1.129 65 R CA 3.476 59.579 56.100 0.004 0.000 0.925 65 R CB -0.182 30.120 30.300 0.004 0.000 0.850 65 R HN 0.030 8.302 8.270 0.003 0.000 0.431 66 R N -1.871 118.632 120.500 0.004 0.000 2.132 66 R HA -0.405 3.938 4.340 0.005 0.000 0.233 66 R C 2.194 178.497 176.300 0.005 0.000 1.125 66 R CA 3.341 59.444 56.100 0.005 0.000 0.914 66 R CB -0.340 29.962 30.300 0.004 0.000 0.845 66 R HN -0.618 7.654 8.270 0.004 0.000 0.431 67 R N -1.284 119.218 120.500 0.004 0.000 2.174 67 R HA -0.377 3.965 4.340 0.004 0.000 0.253 67 R C 2.382 178.686 176.300 0.005 0.000 1.165 67 R CA 2.942 59.044 56.100 0.004 0.000 0.984 67 R CB -0.171 30.131 30.300 0.003 0.000 0.873 67 R HN -0.109 8.163 8.270 0.004 0.000 0.456 68 A N -1.667 121.157 122.820 0.006 0.000 1.872 68 A HA -0.163 4.319 4.320 0.007 -0.157 0.214 68 A C 1.921 179.511 177.584 0.009 0.000 1.187 68 A CA 2.631 54.672 52.037 0.007 0.000 0.614 68 A CB -0.380 18.624 19.000 0.007 0.000 0.826 68 A HN -0.308 7.703 8.150 0.005 0.142 0.442 69 V N -0.478 119.442 119.914 0.009 0.000 2.324 69 V HA -0.514 3.613 4.120 0.011 0.000 0.250 69 V C 2.138 178.239 176.094 0.012 0.000 1.060 69 V CA 4.444 66.750 62.300 0.010 0.000 1.042 69 V CB -0.296 31.532 31.823 0.009 0.000 0.650 69 V HN -0.091 8.018 8.190 0.007 0.085 0.450 70 I N -3.017 117.560 120.570 0.011 0.000 2.761 70 I HA -0.356 3.823 4.170 0.014 0.000 0.261 70 I C 1.781 177.906 176.117 0.013 0.000 1.198 70 I CA 2.973 64.280 61.300 0.012 0.000 1.482 70 I CB -0.523 37.482 38.000 0.009 0.000 1.100 70 I HN -0.419 7.792 8.210 0.009 0.005 0.445 71 E N -0.619 119.589 120.200 0.012 0.000 2.358 71 E HA -0.163 4.193 4.350 0.010 0.000 0.195 71 E C 0.861 177.472 176.600 0.018 0.000 1.010 71 E CA 2.508 58.915 56.400 0.012 0.000 0.856 71 E CB -0.153 29.552 29.700 0.009 0.000 0.795 71 E HN -0.662 7.535 8.360 0.010 0.170 0.504 72 V N -2.601 117.325 119.914 0.020 0.000 3.212 72 V HA -0.020 4.117 4.120 0.029 0.000 0.244 72 V C 1.010 177.124 176.094 0.033 0.000 1.151 72 V CA 2.220 64.536 62.300 0.026 0.000 1.119 72 V CB 1.104 32.940 31.823 0.021 0.000 0.838 72 V HN -0.473 7.568 8.190 0.018 0.159 0.470 73 Q N -0.302 119.515 119.800 0.029 0.000 2.230 73 Q HA -0.234 4.125 4.340 0.032 0.000 0.202 73 Q C 2.212 178.238 176.000 0.043 0.000 0.963 73 Q CA 3.262 59.084 55.803 0.032 0.000 0.866 73 Q CB -0.144 28.608 28.738 0.023 0.000 0.931 73 Q HN 0.171 8.454 8.270 0.023 0.000 0.452 74 T N 1.684 116.263 114.554 0.042 0.000 2.759 74 T HA -0.276 4.104 4.350 0.049 0.000 0.269 74 T C 1.620 176.377 174.700 0.095 0.000 1.042 74 T CA 3.918 66.050 62.100 0.052 0.000 1.140 74 T CB -0.224 68.662 68.868 0.030 0.000 0.864 74 T HN -0.595 7.640 8.240 0.033 0.024 0.455 75 L N -0.429 120.853 121.223 0.099 0.000 2.049 75 L HA -0.238 4.248 4.340 0.243 0.000 0.203 75 L C 1.766 178.724 176.870 0.146 0.000 1.074 75 L CA 2.712 57.648 54.840 0.162 0.000 0.749 75 L CB -0.110 42.024 42.059 0.125 0.000 0.907 75 L HN -0.859 7.400 8.230 0.071 0.014 0.439 76 I N -1.606 119.016 120.570 0.086 0.000 2.236 76 I HA -0.619 3.583 4.170 0.052 0.000 0.249 76 I C 2.169 178.311 176.117 0.042 0.000 1.102 76 I CA 4.162 65.495 61.300 0.055 0.000 1.365 76 I CB -0.445 37.577 38.000 0.038 0.000 1.051 76 I HN -0.699 7.555 8.210 0.073 0.000 0.420 77 T N 1.635 116.226 114.554 0.061 0.000 2.770 77 T HA -0.269 4.092 4.350 0.019 0.000 0.258 77 T C 1.221 175.958 174.700 0.061 0.000 1.039 77 T CA 3.782 65.912 62.100 0.049 0.000 1.143 77 T CB -0.366 68.535 68.868 0.056 0.000 0.866 77 T HN -0.263 8.001 8.240 0.075 0.021 0.428 78 Y N 2.802 123.102 120.300 0.001 0.000 2.271 78 Y HA -0.417 4.127 4.550 -0.010 0.000 0.284 78 Y C 1.763 177.654 175.900 -0.014 0.000 1.189 78 Y CA 2.748 60.847 58.100 -0.001 0.000 1.229 78 Y CB -0.586 37.883 38.460 0.015 0.000 0.973 78 Y HN -0.588 7.829 8.280 0.229 0.000 0.537 79 I N -2.231 118.172 120.570 -0.279 0.000 2.277 79 I HA -0.555 3.225 4.170 -0.650 0.000 0.243 79 I C 1.456 177.384 176.117 -0.315 0.000 1.094 79 I CA 3.988 65.063 61.300 -0.374 0.000 1.393 79 I CB -0.620 37.316 38.000 -0.107 0.000 1.078 79 I HN -0.455 7.680 8.210 -0.055 0.042 0.417 80 D N 0.618 120.920 120.400 -0.164 0.000 2.116 80 D HA -0.296 4.263 4.640 -0.135 0.000 0.193 80 D C 2.258 178.468 176.300 -0.151 0.000 0.998 80 D CA 3.590 57.512 54.000 -0.130 0.000 0.836 80 D CB -0.223 40.539 40.800 -0.064 0.000 0.951 80 D HN -0.724 7.514 8.370 -0.103 0.070 0.449 81 L N -3.024 118.122 121.223 -0.128 0.000 2.191 81 L HA -0.227 4.068 4.340 -0.076 0.000 0.212 81 L C 1.257 178.030 176.870 -0.161 0.000 1.103 81 L CA 2.657 57.438 54.840 -0.099 0.000 0.769 81 L CB -0.497 41.546 42.059 -0.027 0.000 0.908 81 L HN -0.249 7.918 8.230 -0.105 0.000 0.438 82 K N -3.766 116.455 120.400 -0.298 0.000 2.137 82 K HA -0.136 4.035 4.320 -0.249 0.000 0.202 82 K C 1.802 178.146 176.600 -0.426 0.000 1.052 82 K CA 1.286 57.338 56.287 -0.391 0.000 0.961 82 K CB 0.216 32.331 32.500 -0.642 0.000 0.741 82 K HN -0.538 7.350 8.250 -0.354 0.150 0.452 83 E N -1.751 118.177 120.200 -0.453 0.000 2.023 83 E HA -0.177 3.910 4.350 -0.439 0.000 0.196 83 E C 1.059 177.544 176.600 -0.192 0.000 1.003 83 E CA 1.662 57.853 56.400 -0.348 0.000 0.809 83 E CB 0.490 30.040 29.700 -0.249 0.000 0.755 83 E HN -0.123 7.893 8.360 -0.441 0.080 0.449 84 S N 0.348 115.961 115.700 -0.145 0.000 2.584 84 S HA -0.077 4.347 4.470 -0.076 0.000 0.270 84 S C -1.467 173.083 174.600 -0.083 0.000 1.346 84 S CA 1.066 59.211 58.200 -0.091 0.000 1.018 84 S CB 0.632 63.790 63.200 -0.070 0.000 0.899 84 S HN -0.462 7.755 8.310 -0.155 0.000 0.542 85 G N 0.017 108.784 108.800 -0.056 0.000 2.519 85 G HA2 0.123 4.058 3.960 -0.041 0.000 0.292 85 G HA3 0.123 4.055 3.960 -0.047 0.000 0.292 85 G C -2.863 172.019 174.900 -0.029 0.000 1.507 85 G CA -0.935 44.139 45.100 -0.044 0.000 0.806 85 G HN -0.174 8.087 8.290 -0.048 0.000 0.523 86 P HA 0.288 4.699 4.420 -0.015 0.000 0.271 86 P C -0.233 177.060 177.300 -0.013 0.000 1.233 86 P CA -0.258 62.833 63.100 -0.015 0.000 0.764 86 P CB 0.783 32.475 31.700 -0.012 0.000 0.825 87 S N 1.756 117.449 115.700 -0.012 0.000 2.370 87 S HA -0.225 4.239 4.470 -0.010 0.000 0.226 87 S C 0.374 174.970 174.600 -0.007 0.000 1.033 87 S CA 1.812 60.007 58.200 -0.009 0.000 1.011 87 S CB 0.306 63.501 63.200 -0.008 0.000 0.852 87 S HN 0.352 8.655 8.310 -0.012 0.000 0.457 88 S N -0.323 115.374 115.700 -0.006 0.000 2.509 88 S HA 0.204 4.672 4.470 -0.003 0.000 0.297 88 S C -1.064 173.534 174.600 -0.004 0.000 1.118 88 S CA -0.490 57.707 58.200 -0.004 0.000 1.074 88 S CB 0.614 63.812 63.200 -0.004 0.000 1.038 88 S HN -0.605 7.693 8.310 -0.007 0.008 0.498 89 G N 0.000 108.798 108.800 -0.003 0.000 5.446 89 G HA2 0.000 nan 3.960 nan 0.000 0.244 89 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 89 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 89 G HN 0.000 8.289 8.290 -0.002 0.000 0.925