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 1x37_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGYTEIEKLE IVKDHLLPKQ IKEHGLKKSN LQLRDQAILD IIRYYTREAG DATA SEQUENCE VRSLERQLAA ICRKAAKAIV AEERKRITVT EKNLQDFIGK RIFRY 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 A HA 0.000 4.380 4.320 0.100 0.000 0.244 1 A C 0.000 177.567 177.584 -0.029 0.000 1.274 1 A CA 0.000 52.053 52.037 0.027 0.000 0.836 1 A CB 0.000 19.023 19.000 0.039 0.000 0.831 2 G N 2.646 111.396 108.800 -0.083 0.000 4.713 2 G HA2 -0.073 3.866 3.960 -0.035 0.000 0.227 2 G HA3 -0.073 3.804 3.960 -0.139 0.000 0.227 2 G C -1.845 172.941 174.900 -0.190 0.000 2.776 2 G CA 0.488 45.521 45.100 -0.112 0.000 0.692 2 G HN -0.198 8.043 8.290 -0.081 0.000 0.221 3 Y N 0.525 120.820 120.300 -0.007 0.000 2.336 3 Y HA 0.049 4.591 4.550 -0.013 0.000 0.335 3 Y C -0.164 175.731 175.900 -0.008 0.000 1.046 3 Y CA -0.278 57.816 58.100 -0.010 0.000 1.198 3 Y CB 1.406 39.859 38.460 -0.012 0.000 1.182 3 Y HN -0.224 8.172 8.280 0.193 0.000 0.502 4 T N -0.900 113.730 114.554 0.126 0.000 2.918 4 T HA 0.257 4.649 4.350 0.069 0.000 0.286 4 T C 0.479 175.224 174.700 0.075 0.000 1.026 4 T CA -2.500 59.644 62.100 0.074 0.000 1.031 4 T CB 3.678 72.564 68.868 0.030 0.000 1.046 4 T HN 0.058 8.362 8.240 0.108 0.000 0.479 5 E N 3.233 123.463 120.200 0.050 0.000 2.147 5 E HA -0.426 3.947 4.350 0.039 0.000 0.199 5 E C 1.868 178.489 176.600 0.034 0.000 1.005 5 E CA 3.687 60.110 56.400 0.038 0.000 0.810 5 E CB -0.103 29.612 29.700 0.025 0.000 0.736 5 E HN 0.577 8.963 8.360 0.043 0.000 0.460 6 I N -1.202 119.386 120.570 0.030 0.000 2.099 6 I HA -0.537 3.644 4.170 0.019 0.000 0.239 6 I C 1.842 177.977 176.117 0.030 0.000 1.066 6 I CA 3.651 64.965 61.300 0.023 0.000 1.324 6 I CB -0.303 37.706 38.000 0.016 0.000 1.037 6 I HN -0.637 7.580 8.210 0.028 0.010 0.401 7 E N -0.307 119.919 120.200 0.042 0.000 2.048 7 E HA -0.525 3.846 4.350 0.036 0.000 0.202 7 E C 2.410 179.047 176.600 0.062 0.000 1.021 7 E CA 3.587 60.022 56.400 0.058 0.000 0.825 7 E CB -0.382 29.372 29.700 0.091 0.000 0.756 7 E HN -0.624 7.760 8.360 0.040 0.000 0.454 8 K N -1.500 118.945 120.400 0.076 0.000 2.113 8 K HA -0.358 3.955 4.320 -0.012 0.000 0.208 8 K C 2.679 179.273 176.600 -0.008 0.000 1.047 8 K CA 3.108 59.403 56.287 0.014 0.000 0.928 8 K CB -0.325 32.176 32.500 0.001 0.000 0.716 8 K HN -0.576 7.738 8.250 0.107 0.000 0.446 9 L N -0.658 120.571 121.223 0.011 0.000 2.046 9 L HA -0.385 3.961 4.340 0.010 0.000 0.208 9 L C 1.617 178.495 176.870 0.015 0.000 1.077 9 L CA 3.416 58.263 54.840 0.012 0.000 0.747 9 L CB -0.201 41.867 42.059 0.015 0.000 0.896 9 L HN -0.046 8.096 8.230 0.022 0.101 0.432 10 E N -0.575 119.634 120.200 0.015 0.000 2.023 10 E HA -0.404 3.958 4.350 0.020 0.000 0.196 10 E C 2.546 179.157 176.600 0.019 0.000 1.003 10 E CA 3.553 59.964 56.400 0.018 0.000 0.809 10 E CB 0.258 29.968 29.700 0.017 0.000 0.755 10 E HN -0.051 8.243 8.360 0.018 0.077 0.449 11 I N -2.384 118.183 120.570 -0.006 0.000 2.110 11 I HA -0.465 3.711 4.170 0.010 0.000 0.236 11 I C 1.997 178.083 176.117 -0.051 0.000 1.068 11 I CA 4.014 65.287 61.300 -0.044 0.000 1.333 11 I CB -0.655 37.273 38.000 -0.120 0.000 1.054 11 I HN -0.354 7.853 8.210 -0.005 0.000 0.402 12 V N 1.114 120.936 119.914 -0.153 0.000 2.357 12 V HA -0.468 3.455 4.120 -0.328 0.000 0.257 12 V C 2.630 178.873 176.094 0.248 0.000 1.082 12 V CA 3.646 65.925 62.300 -0.035 0.000 1.078 12 V CB -1.000 30.811 31.823 -0.019 0.000 0.663 12 V HN -0.035 8.061 8.190 -0.157 0.000 0.455 13 K N -2.187 118.290 120.400 0.129 0.000 2.137 13 K HA -0.176 4.194 4.320 0.084 0.000 0.202 13 K C 1.538 178.198 176.600 0.100 0.000 1.052 13 K CA 2.956 59.300 56.287 0.096 0.000 0.961 13 K CB 0.072 32.602 32.500 0.049 0.000 0.741 13 K HN -0.408 7.866 8.250 0.069 0.018 0.452 14 D N -1.796 118.674 120.400 0.117 0.000 2.146 14 D HA -0.043 4.623 4.640 0.043 0.000 0.209 14 D C 2.250 178.613 176.300 0.104 0.000 0.973 14 D CA 3.356 57.405 54.000 0.083 0.000 0.860 14 D CB 0.427 41.266 40.800 0.065 0.000 1.015 14 D HN -0.370 7.985 8.370 0.112 0.081 0.465 15 H N 0.443 119.499 119.070 -0.023 0.000 2.390 15 H HA -0.349 4.189 4.556 -0.030 0.000 0.298 15 H C 2.088 177.383 175.328 -0.055 0.000 1.106 15 H CA 2.881 58.909 56.048 -0.033 0.000 1.297 15 H CB -0.110 29.637 29.762 -0.025 0.000 1.375 15 H HN -0.012 8.358 8.280 0.310 0.096 0.509 16 L N -3.604 117.162 121.223 -0.762 0.000 2.103 16 L HA -0.298 3.540 4.340 -1.064 -0.136 0.215 16 L C 1.088 177.730 176.870 -0.381 0.000 1.080 16 L CA 2.670 57.088 54.840 -0.703 0.000 0.764 16 L CB -1.422 40.460 42.059 -0.295 0.000 0.890 16 L HN -0.732 7.457 8.230 -0.052 0.010 0.435 17 L N -2.191 118.899 121.223 -0.223 0.000 2.071 17 L HA -0.010 4.228 4.340 -0.171 0.000 0.201 17 L C -0.590 176.188 176.870 -0.154 0.000 1.076 17 L CA 4.023 58.768 54.840 -0.159 0.000 0.755 17 L CB -2.172 39.833 42.059 -0.090 0.000 0.915 17 L HN -0.631 7.485 8.230 -0.164 0.015 0.445 18 P HA -0.138 4.240 4.420 -0.070 0.000 0.214 18 P C 1.314 178.554 177.300 -0.100 0.000 1.162 18 P CA 2.336 65.389 63.100 -0.079 0.000 0.874 18 P CB -0.379 31.301 31.700 -0.033 0.000 0.784 19 K N -1.304 119.026 120.400 -0.116 0.000 1.969 19 K HA -0.416 3.886 4.320 -0.029 0.000 0.223 19 K C 2.590 179.078 176.600 -0.186 0.000 1.048 19 K CA 3.023 59.250 56.287 -0.100 0.000 0.983 19 K CB -0.641 31.810 32.500 -0.082 0.000 0.738 19 K HN -0.206 7.884 8.250 -0.115 0.091 0.446 20 Q N -1.291 118.283 119.800 -0.377 0.000 2.082 20 Q HA -0.381 3.297 4.340 -1.103 0.000 0.211 20 Q C 2.362 177.958 176.000 -0.674 0.000 1.002 20 Q CA 3.068 58.359 55.803 -0.853 0.000 0.868 20 Q CB -0.890 27.354 28.738 -0.823 0.000 0.931 20 Q HN -0.173 7.851 8.270 -0.409 0.000 0.414 21 I N -1.114 119.249 120.570 -0.345 0.000 2.248 21 I HA -0.487 3.596 4.170 -0.145 0.000 0.248 21 I C 2.368 178.454 176.117 -0.051 0.000 1.107 21 I CA 2.745 63.949 61.300 -0.159 0.000 1.373 21 I CB -0.868 37.064 38.000 -0.113 0.000 1.055 21 I HN -0.570 7.452 8.210 -0.320 -0.004 0.418 22 K N -0.018 120.360 120.400 -0.037 0.000 1.986 22 K HA -0.355 3.974 4.320 0.014 0.000 0.215 22 K C 1.787 178.442 176.600 0.092 0.000 1.033 22 K CA 3.632 59.932 56.287 0.022 0.000 0.962 22 K CB -0.239 32.268 32.500 0.013 0.000 0.755 22 K HN 0.110 8.198 8.250 -0.080 0.114 0.444 23 E N -1.852 118.435 120.200 0.145 0.000 2.164 23 E HA -0.376 4.019 4.350 0.075 0.000 0.206 23 E C 2.378 179.085 176.600 0.179 0.000 1.032 23 E CA 2.900 59.401 56.400 0.169 0.000 0.832 23 E CB -0.182 29.641 29.700 0.206 0.000 0.742 23 E HN -0.272 8.153 8.360 0.109 0.000 0.460 24 H N -3.995 115.048 119.070 -0.044 0.000 2.415 24 H HA 0.013 4.542 4.556 -0.045 0.000 0.297 24 H C 2.639 177.944 175.328 -0.038 0.000 1.048 24 H CA 0.867 56.886 56.048 -0.047 0.000 1.365 24 H CB -0.291 29.432 29.762 -0.064 0.000 1.421 24 H HN 0.008 8.709 8.280 0.724 0.012 0.533 25 G N 0.905 109.773 108.800 0.113 0.000 2.596 25 G HA2 -0.422 3.485 3.960 0.034 0.000 0.223 25 G HA3 -0.422 3.574 3.960 0.028 -0.019 0.223 25 G C 0.516 175.434 174.900 0.029 0.000 1.120 25 G CA 2.170 47.296 45.100 0.044 0.000 0.752 25 G HN 0.324 8.456 8.290 0.122 0.231 0.596 26 L N -0.733 120.505 121.223 0.026 0.000 2.123 26 L HA -0.352 3.991 4.340 0.006 0.000 0.217 26 L C 0.349 177.220 176.870 0.002 0.000 1.081 26 L CA 2.543 57.387 54.840 0.007 0.000 0.772 26 L CB -0.040 42.015 42.059 -0.006 0.000 0.890 26 L HN -0.689 7.546 8.230 0.040 0.019 0.437 27 K N -3.173 117.229 120.400 0.004 0.000 2.123 27 K HA 0.225 4.544 4.320 -0.002 0.000 0.248 27 K C -1.418 175.186 176.600 0.007 0.000 0.969 27 K CA -1.825 54.462 56.287 0.001 0.000 0.882 27 K CB 0.708 33.204 32.500 -0.007 0.000 1.080 27 K HN -0.162 7.977 8.250 0.011 0.118 0.441 28 K N 0.528 120.930 120.400 0.004 0.000 2.578 28 K HA -0.258 4.064 4.320 0.004 0.000 0.279 28 K C 0.017 176.622 176.600 0.008 0.000 0.983 28 K CA 0.647 56.937 56.287 0.005 0.000 1.078 28 K CB -0.330 32.172 32.500 0.004 0.000 0.852 28 K HN 0.216 8.467 8.250 0.002 0.000 0.490 29 S N 2.496 118.199 115.700 0.005 0.000 3.555 29 S HA -0.317 4.155 4.470 0.004 0.000 0.420 29 S C -0.619 173.984 174.600 0.005 0.000 0.955 29 S CA 1.431 59.632 58.200 0.002 0.000 1.808 29 S CB -1.006 62.192 63.200 -0.004 0.000 1.057 29 S HN 0.209 8.521 8.310 0.003 0.000 0.617 30 N N 4.679 123.387 118.700 0.013 0.000 2.914 30 N HA 0.076 4.821 4.740 0.008 0.000 0.304 30 N C -2.662 172.852 175.510 0.007 0.000 1.727 30 N CA -0.424 52.634 53.050 0.013 0.000 0.986 30 N CB 0.714 39.210 38.487 0.016 0.000 1.297 30 N HN 0.238 8.633 8.380 0.024 0.000 0.490 31 L N -0.549 120.664 121.223 -0.016 0.000 2.710 31 L HA 0.133 4.440 4.340 -0.055 0.000 0.262 31 L C -2.449 174.387 176.870 -0.057 0.000 0.940 31 L CA 0.474 55.283 54.840 -0.051 0.000 0.944 31 L CB 2.458 44.462 42.059 -0.093 0.000 1.348 31 L HN -0.658 7.563 8.230 -0.016 0.000 0.425 32 Q N 6.320 126.089 119.800 -0.051 0.000 3.557 32 Q HA 0.321 4.635 4.340 -0.044 0.000 0.264 32 Q C -1.544 174.437 176.000 -0.031 0.000 0.850 32 Q CA -0.153 55.629 55.803 -0.035 0.000 0.833 32 Q CB 1.579 30.311 28.738 -0.011 0.000 1.505 32 Q HN 0.305 8.542 8.270 -0.055 0.000 0.402 33 L N -2.727 118.463 121.223 -0.055 0.000 2.472 33 L HA 0.657 5.171 4.340 -0.016 -0.184 0.256 33 L C -0.581 176.274 176.870 -0.024 0.000 1.111 33 L CA -1.631 53.184 54.840 -0.041 0.000 0.800 33 L CB 1.700 43.714 42.059 -0.075 0.000 1.286 33 L HN -0.294 7.888 8.230 -0.080 0.000 0.479 34 R N -2.095 118.401 120.500 -0.007 0.000 2.919 34 R HA 0.274 4.611 4.340 -0.006 0.000 0.260 34 R C -0.152 176.148 176.300 0.000 0.000 1.067 34 R CA -2.148 53.953 56.100 0.001 0.000 1.003 34 R CB 2.362 32.673 30.300 0.018 0.000 1.192 34 R HN 0.011 8.281 8.270 0.001 0.000 0.488 35 D N 1.901 122.303 120.400 0.003 0.000 2.097 35 D HA -0.278 4.363 4.640 0.001 0.000 0.197 35 D C 1.644 177.955 176.300 0.017 0.000 0.984 35 D CA 4.449 58.453 54.000 0.007 0.000 0.826 35 D CB 0.173 40.977 40.800 0.008 0.000 0.973 35 D HN 0.414 8.787 8.370 0.004 0.000 0.460 36 Q N -0.364 119.450 119.800 0.024 0.000 2.173 36 Q HA -0.349 4.008 4.340 0.029 0.000 0.208 36 Q C 1.625 177.654 176.000 0.048 0.000 0.989 36 Q CA 3.509 59.333 55.803 0.035 0.000 0.872 36 Q CB -0.348 28.416 28.738 0.043 0.000 0.909 36 Q HN 0.257 8.541 8.270 0.022 0.000 0.420 37 A N -0.936 121.913 122.820 0.048 0.000 1.828 37 A HA -0.304 4.072 4.320 0.094 0.000 0.215 37 A C 2.038 179.651 177.584 0.047 0.000 1.203 37 A CA 2.766 54.841 52.037 0.062 0.000 0.614 37 A CB -0.921 18.108 19.000 0.049 0.000 0.844 37 A HN -0.204 7.957 8.150 0.039 0.011 0.445 38 I N -2.091 118.492 120.570 0.021 0.000 2.182 38 I HA -0.552 3.621 4.170 0.005 0.000 0.248 38 I C 2.321 178.451 176.117 0.023 0.000 1.073 38 I CA 3.745 65.054 61.300 0.015 0.000 1.335 38 I CB -0.917 37.091 38.000 0.013 0.000 1.031 38 I HN -0.813 7.403 8.210 0.011 0.000 0.420 39 L N -2.395 118.840 121.223 0.021 0.000 2.109 39 L HA -0.407 3.936 4.340 0.004 0.000 0.207 39 L C 2.338 179.199 176.870 -0.015 0.000 1.086 39 L CA 3.080 57.923 54.840 0.005 0.000 0.760 39 L CB -0.667 41.393 42.059 0.002 0.000 0.910 39 L HN -0.183 8.051 8.230 0.022 0.009 0.437 40 D N -0.322 120.088 120.400 0.018 0.000 2.077 40 D HA -0.263 4.267 4.640 -0.182 0.000 0.193 40 D C 2.216 178.592 176.300 0.126 0.000 0.989 40 D CA 3.576 57.589 54.000 0.020 0.000 0.831 40 D CB 0.024 40.957 40.800 0.222 0.000 0.979 40 D HN -0.034 8.166 8.370 0.043 0.196 0.449 41 I N 0.222 120.924 120.570 0.219 0.000 2.064 41 I HA -0.540 3.892 4.170 0.438 0.000 0.234 41 I C 1.291 177.531 176.117 0.204 0.000 1.019 41 I CA 3.698 65.136 61.300 0.231 0.000 1.301 41 I CB 0.097 38.098 38.000 0.002 0.000 1.017 41 I HN -0.288 8.020 8.210 0.163 0.000 0.392 42 I N -0.364 120.245 120.570 0.066 0.000 2.236 42 I HA -0.579 3.640 4.170 0.083 0.000 0.249 42 I C 1.867 178.045 176.117 0.101 0.000 1.102 42 I CA 3.393 64.737 61.300 0.074 0.000 1.365 42 I CB -0.190 37.828 38.000 0.030 0.000 1.051 42 I HN -0.613 7.613 8.210 0.027 0.000 0.420 43 R N -0.453 120.048 120.500 0.001 0.000 2.096 43 R HA -0.339 3.986 4.340 -0.026 0.000 0.235 43 R C 1.974 178.223 176.300 -0.085 0.000 1.127 43 R CA 3.005 59.041 56.100 -0.107 0.000 0.968 43 R CB -0.280 29.836 30.300 -0.306 0.000 0.861 43 R HN -0.305 7.863 8.270 -0.019 0.091 0.440 44 Y N -4.202 116.183 120.300 0.141 0.000 2.286 44 Y HA -0.276 4.306 4.550 0.054 0.000 0.293 44 Y C 2.131 177.839 175.900 -0.321 0.000 1.124 44 Y CA 3.798 61.896 58.100 -0.003 0.000 1.178 44 Y CB 0.263 38.696 38.460 -0.045 0.000 1.010 44 Y HN -0.087 8.101 8.280 0.030 0.110 0.536 45 Y N -3.965 116.261 120.300 -0.123 0.000 2.205 45 Y HA -0.288 3.823 4.550 -0.732 0.000 0.292 45 Y C 0.240 176.172 175.900 0.054 0.000 1.119 45 Y CA 2.415 60.346 58.100 -0.281 0.000 1.117 45 Y CB 0.656 39.041 38.460 -0.125 0.000 1.037 45 Y HN 0.131 8.768 8.280 0.594 0.000 0.510 46 T N -6.195 108.536 114.554 0.296 0.000 7.894 46 T HA -0.484 3.951 4.350 0.161 0.013 0.344 46 T C -1.229 173.619 174.700 0.246 0.000 1.622 46 T CA 1.826 64.076 62.100 0.249 0.000 2.550 46 T CB -0.980 68.064 68.868 0.292 0.000 2.738 46 T HN 0.173 8.468 8.240 0.272 0.109 1.238 47 R N 0.461 121.117 120.500 0.261 0.000 2.254 47 R HA -0.048 4.418 4.340 0.210 0.000 0.318 47 R C -1.193 175.180 176.300 0.123 0.000 1.031 47 R CA -0.199 56.028 56.100 0.212 0.000 0.905 47 R CB 0.112 30.545 30.300 0.222 0.000 1.050 47 R HN -0.247 8.064 8.270 0.276 0.125 0.456 48 E N 0.943 121.191 120.200 0.080 0.000 2.393 48 E HA 0.132 4.500 4.350 0.031 0.000 0.278 48 E C -1.181 175.425 176.600 0.010 0.000 1.171 48 E CA -0.047 56.371 56.400 0.031 0.000 0.904 48 E CB 0.703 30.406 29.700 0.004 0.000 1.309 48 E HN 0.062 8.473 8.360 0.085 0.000 0.423 49 A N 0.098 122.909 122.820 -0.016 0.000 2.643 49 A HA 0.308 4.624 4.320 -0.006 0.000 0.295 49 A C -0.501 177.043 177.584 -0.066 0.000 1.065 49 A CA -0.264 51.761 52.037 -0.020 0.000 0.986 49 A CB 0.580 19.578 19.000 -0.003 0.000 1.212 49 A HN 0.489 8.624 8.150 -0.024 0.000 0.516 50 G N -1.633 107.088 108.800 -0.132 0.000 2.337 50 G HA2 -0.123 3.586 3.960 -0.418 0.000 0.310 50 G HA3 -0.123 3.677 3.960 -0.267 0.000 0.310 50 G C -1.827 172.865 174.900 -0.346 0.000 1.534 50 G CA 0.032 44.949 45.100 -0.305 0.000 0.982 50 G HN -0.247 8.232 8.290 -0.107 -0.252 0.672 51 V N -0.500 119.069 119.914 -0.575 0.000 2.343 51 V HA -0.334 3.620 4.120 -0.276 0.000 0.247 51 V C 0.755 176.705 176.094 -0.239 0.000 1.051 51 V CA 2.789 64.862 62.300 -0.377 0.000 1.036 51 V CB 0.481 32.053 31.823 -0.418 0.000 0.654 51 V HN 0.184 7.750 8.190 -1.039 0.000 0.451 52 R N -0.552 119.816 120.500 -0.220 0.000 2.159 52 R HA -0.414 3.873 4.340 -0.088 0.000 0.249 52 R C 2.389 178.640 176.300 -0.082 0.000 1.136 52 R CA 3.876 59.909 56.100 -0.112 0.000 0.951 52 R CB -1.058 29.195 30.300 -0.079 0.000 0.876 52 R HN 0.424 8.515 8.270 -0.298 0.000 0.440 53 S N -0.271 115.378 115.700 -0.086 0.000 2.348 53 S HA -0.289 4.159 4.470 -0.037 0.000 0.221 53 S C 2.048 176.616 174.600 -0.053 0.000 1.033 53 S CA 2.895 61.063 58.200 -0.054 0.000 1.010 53 S CB -0.453 62.720 63.200 -0.045 0.000 0.891 53 S HN -0.591 7.662 8.310 -0.110 -0.008 0.442 54 L N 2.609 123.787 121.223 -0.075 0.000 1.963 54 L HA -0.493 3.818 4.340 -0.048 0.000 0.220 54 L C 1.367 178.215 176.870 -0.036 0.000 1.076 54 L CA 3.460 58.263 54.840 -0.062 0.000 0.772 54 L CB -0.172 41.834 42.059 -0.088 0.000 0.892 54 L HN -0.652 7.462 8.230 -0.102 0.055 0.435 55 E N -1.651 118.523 120.200 -0.043 0.000 2.147 55 E HA -0.490 3.984 4.350 0.206 0.000 0.199 55 E C 2.343 178.976 176.600 0.056 0.000 1.005 55 E CA 3.403 59.843 56.400 0.066 0.000 0.810 55 E CB -0.573 29.145 29.700 0.030 0.000 0.736 55 E HN 0.024 8.324 8.360 -0.100 0.000 0.460 56 R N -0.750 119.755 120.500 0.008 0.000 2.096 56 R HA -0.299 4.051 4.340 0.017 0.000 0.235 56 R C 2.399 178.689 176.300 -0.016 0.000 1.127 56 R CA 2.628 58.729 56.100 0.001 0.000 0.968 56 R CB -0.619 29.674 30.300 -0.011 0.000 0.861 56 R HN -0.337 7.815 8.270 -0.015 0.109 0.440 57 Q N -0.243 119.534 119.800 -0.038 0.000 2.050 57 Q HA -0.258 4.028 4.340 -0.090 0.000 0.202 57 Q C 2.412 178.362 176.000 -0.084 0.000 0.980 57 Q CA 3.533 59.285 55.803 -0.086 0.000 0.840 57 Q CB -0.037 28.622 28.738 -0.131 0.000 0.898 57 Q HN -0.048 8.091 8.270 -0.035 0.111 0.424 58 L N -1.338 119.858 121.223 -0.045 0.000 1.994 58 L HA -0.430 3.866 4.340 -0.075 0.000 0.208 58 L C 2.095 178.948 176.870 -0.028 0.000 1.071 58 L CA 3.096 57.911 54.840 -0.040 0.000 0.745 58 L CB -0.794 41.272 42.059 0.012 0.000 0.892 58 L HN -0.171 8.048 8.230 -0.019 0.000 0.431 59 A N -1.528 121.303 122.820 0.018 0.000 1.948 59 A HA -0.397 4.022 4.320 0.165 0.000 0.220 59 A C 1.784 179.391 177.584 0.037 0.000 1.177 59 A CA 2.877 54.966 52.037 0.087 0.000 0.636 59 A CB -0.929 18.129 19.000 0.097 0.000 0.815 59 A HN 0.442 8.612 8.150 0.034 0.000 0.449 60 A N -0.884 121.926 122.820 -0.016 0.000 1.865 60 A HA -0.349 3.946 4.320 -0.040 0.000 0.217 60 A C 1.978 179.526 177.584 -0.060 0.000 1.191 60 A CA 3.038 55.050 52.037 -0.041 0.000 0.623 60 A CB -0.863 18.106 19.000 -0.050 0.000 0.826 60 A HN 0.071 8.010 8.150 -0.018 0.200 0.444 61 I N -2.073 118.448 120.570 -0.082 0.000 2.226 61 I HA -0.504 3.613 4.170 -0.088 0.000 0.245 61 I C 1.649 177.636 176.117 -0.217 0.000 1.100 61 I CA 3.345 64.570 61.300 -0.126 0.000 1.374 61 I CB 0.161 38.088 38.000 -0.121 0.000 1.057 61 I HN -0.388 7.771 8.210 -0.085 0.000 0.413 62 C N -0.634 118.590 119.300 -0.127 0.000 2.437 62 C HA -0.458 3.877 4.460 -0.209 0.000 0.284 62 C C 2.244 177.201 174.990 -0.055 0.000 1.208 62 C CA 4.296 63.270 59.018 -0.073 0.000 1.764 62 C CB -1.450 26.362 27.740 0.119 0.000 2.039 62 C HN 0.444 8.629 8.230 -0.076 0.000 0.444 63 R N -0.476 120.004 120.500 -0.034 0.000 2.083 63 R HA -0.403 3.786 4.340 -0.251 0.000 0.237 63 R C 2.092 178.311 176.300 -0.135 0.000 1.137 63 R CA 2.893 58.865 56.100 -0.213 0.000 0.951 63 R CB -1.511 28.596 30.300 -0.322 0.000 0.851 63 R HN 0.158 8.482 8.270 0.091 0.000 0.434 64 K N -0.294 120.042 120.400 -0.106 0.000 2.163 64 K HA -0.392 3.912 4.320 -0.027 0.000 0.210 64 K C 1.898 178.477 176.600 -0.036 0.000 1.048 64 K CA 2.816 59.074 56.287 -0.048 0.000 0.928 64 K CB -0.691 31.800 32.500 -0.014 0.000 0.716 64 K HN 0.122 8.214 8.250 -0.099 0.098 0.459 65 A N -2.164 120.532 122.820 -0.205 0.000 1.929 65 A HA -0.121 4.259 4.320 0.099 0.000 0.216 65 A C 2.176 179.725 177.584 -0.057 0.000 1.176 65 A CA 2.612 54.504 52.037 -0.242 0.000 0.628 65 A CB -1.128 17.336 19.000 -0.892 0.000 0.816 65 A HN -0.308 7.549 8.150 -0.288 0.120 0.444 66 A N -0.424 122.344 122.820 -0.087 0.000 1.908 66 A HA -0.352 3.953 4.320 -0.025 0.000 0.218 66 A C 2.271 179.841 177.584 -0.023 0.000 1.181 66 A CA 2.861 54.869 52.037 -0.048 0.000 0.627 66 A CB -0.959 17.987 19.000 -0.090 0.000 0.818 66 A HN -0.677 7.279 8.150 -0.126 0.119 0.445 67 K N -2.143 118.242 120.400 -0.025 0.000 2.113 67 K HA -0.363 3.946 4.320 -0.017 0.000 0.208 67 K C 1.942 178.556 176.600 0.023 0.000 1.047 67 K CA 3.087 59.371 56.287 -0.005 0.000 0.928 67 K CB -0.338 32.161 32.500 -0.001 0.000 0.716 67 K HN 0.287 8.506 8.250 -0.044 0.005 0.446 68 A N -1.115 121.739 122.820 0.058 0.000 2.272 68 A HA -0.166 4.191 4.320 0.061 0.000 0.213 68 A C 1.345 178.960 177.584 0.052 0.000 1.183 68 A CA 1.369 53.451 52.037 0.076 0.000 0.719 68 A CB -1.361 17.730 19.000 0.152 0.000 0.771 68 A HN -0.426 7.659 8.150 0.070 0.107 0.484 69 I N -2.701 117.889 120.570 0.033 0.000 2.874 69 I HA -0.424 3.762 4.170 0.027 0.000 0.271 69 I C -0.158 175.971 176.117 0.019 0.000 1.263 69 I CA 2.021 63.334 61.300 0.022 0.000 1.443 69 I CB 0.191 38.195 38.000 0.008 0.000 1.100 69 I HN -0.242 7.726 8.210 0.024 0.257 0.480 70 V N -1.618 118.308 119.914 0.020 0.000 3.350 70 V HA -0.180 3.947 4.120 0.011 0.000 0.354 70 V C -0.071 176.033 176.094 0.017 0.000 1.257 70 V CA -0.427 61.882 62.300 0.015 0.000 1.323 70 V CB -0.935 30.895 31.823 0.012 0.000 1.201 70 V HN -0.813 7.271 8.190 0.025 0.121 0.447 71 A N 0.646 123.479 122.820 0.022 0.000 2.336 71 A HA 0.063 4.393 4.320 0.017 0.000 0.278 71 A C 0.277 177.869 177.584 0.014 0.000 1.371 71 A CA -0.555 51.494 52.037 0.021 0.000 0.842 71 A CB 0.661 19.679 19.000 0.031 0.000 1.363 71 A HN -0.568 7.481 8.150 0.026 0.116 0.517 72 E N -0.547 119.660 120.200 0.012 0.000 2.001 72 E HA -0.226 4.128 4.350 0.006 0.000 0.195 72 E C -0.112 176.494 176.600 0.009 0.000 1.002 72 E CA 2.153 58.558 56.400 0.008 0.000 0.819 72 E CB 0.293 29.997 29.700 0.006 0.000 0.769 72 E HN 0.257 8.624 8.360 0.012 0.000 0.454 73 E N -5.911 114.296 120.200 0.012 0.000 2.513 73 E HA -0.075 4.282 4.350 0.011 0.000 0.159 73 E C -0.994 175.614 176.600 0.014 0.000 0.884 73 E CA -0.025 56.381 56.400 0.011 0.000 1.351 73 E CB -0.545 29.160 29.700 0.008 0.000 1.203 73 E HN -0.302 8.066 8.360 0.013 0.000 0.584 74 R N 1.977 122.487 120.500 0.018 0.000 2.457 74 R HA -0.159 4.192 4.340 0.018 0.000 0.335 74 R C -0.222 176.093 176.300 0.024 0.000 1.003 74 R CA 0.548 56.661 56.100 0.021 0.000 1.003 74 R CB 0.011 30.327 30.300 0.027 0.000 0.950 74 R HN -0.185 8.096 8.270 0.018 0.000 0.428 75 K N 5.088 125.499 120.400 0.019 0.000 2.120 75 K HA -0.041 4.291 4.320 0.019 0.000 0.245 75 K C -0.059 176.553 176.600 0.020 0.000 1.024 75 K CA -0.162 56.136 56.287 0.018 0.000 0.906 75 K CB 1.095 33.602 32.500 0.012 0.000 1.051 75 K HN 0.036 8.295 8.250 0.016 0.000 0.491 76 R N -1.992 118.518 120.500 0.017 0.000 1.756 76 R HA -0.379 3.966 4.340 0.008 0.000 0.379 76 R C -1.410 174.907 176.300 0.027 0.000 1.251 76 R CA 0.626 56.735 56.100 0.014 0.000 1.119 76 R CB -0.952 29.354 30.300 0.010 0.000 3.262 76 R HN 0.360 8.638 8.270 0.014 0.000 0.487 77 I N 3.247 123.833 120.570 0.026 0.000 2.379 77 I HA 0.096 4.321 4.170 0.091 0.000 0.290 77 I C -0.358 175.789 176.117 0.049 0.000 1.063 77 I CA -0.068 61.266 61.300 0.057 0.000 1.351 77 I CB 0.160 38.179 38.000 0.032 0.000 1.410 77 I HN 0.093 8.310 8.210 0.012 0.000 0.505 78 T N 8.492 123.100 114.554 0.091 0.000 2.749 78 T HA 0.256 4.883 4.350 0.041 -0.252 0.295 78 T C 0.107 174.894 174.700 0.146 0.000 0.936 78 T CA -1.062 61.086 62.100 0.081 0.000 1.060 78 T CB 0.657 69.568 68.868 0.070 0.000 0.904 78 T HN 0.268 8.574 8.240 0.110 0.000 0.500 79 V N 9.187 129.154 119.914 0.088 0.000 2.260 79 V HA 0.217 4.537 4.120 0.335 0.000 0.262 79 V C -0.203 175.956 176.094 0.107 0.000 1.163 79 V CA -2.111 60.272 62.300 0.138 0.000 1.194 79 V CB -1.990 29.816 31.823 -0.028 0.000 1.339 79 V HN 0.265 8.360 8.190 0.032 0.114 0.492 80 T N -0.388 114.232 114.554 0.111 0.000 2.750 80 T HA -0.074 4.311 4.350 0.059 0.000 0.351 80 T C 0.716 175.470 174.700 0.090 0.000 1.082 80 T CA 0.289 62.435 62.100 0.078 0.000 1.022 80 T CB 1.480 70.387 68.868 0.064 0.000 1.249 80 T HN -0.807 7.466 8.240 0.129 0.045 0.520 81 E N 0.007 120.254 120.200 0.079 0.000 2.274 81 E HA -0.216 4.198 4.350 0.107 0.000 0.194 81 E C 1.483 178.134 176.600 0.085 0.000 0.996 81 E CA 2.753 59.210 56.400 0.094 0.000 0.840 81 E CB -0.754 29.003 29.700 0.095 0.000 0.772 81 E HN 0.485 8.885 8.360 0.067 0.000 0.491 82 K N -0.720 119.719 120.400 0.065 0.000 1.995 82 K HA -0.209 4.129 4.320 0.031 0.000 0.207 82 K C 2.411 179.028 176.600 0.028 0.000 1.041 82 K CA 2.620 58.929 56.287 0.037 0.000 0.942 82 K CB -0.056 32.457 32.500 0.022 0.000 0.731 82 K HN -0.300 7.958 8.250 0.064 0.030 0.439 83 N N 0.555 119.280 118.700 0.042 0.000 2.132 83 N HA -0.304 4.348 4.740 -0.146 0.000 0.191 83 N C 1.843 177.434 175.510 0.134 0.000 1.015 83 N CA 2.809 55.866 53.050 0.012 0.000 0.864 83 N CB -0.346 38.247 38.487 0.177 0.000 1.006 83 N HN -0.665 7.749 8.380 0.056 0.000 0.430 84 L N -0.479 120.875 121.223 0.219 0.000 2.064 84 L HA -0.536 4.007 4.340 0.339 0.000 0.216 84 L C 1.164 178.124 176.870 0.151 0.000 1.077 84 L CA 3.327 58.305 54.840 0.230 0.000 0.766 84 L CB -0.216 41.930 42.059 0.145 0.000 0.890 84 L HN -0.449 7.875 8.230 0.175 0.011 0.435 85 Q N -1.135 118.696 119.800 0.053 0.000 2.020 85 Q HA -0.394 3.949 4.340 0.004 0.000 0.198 85 Q C 2.140 178.115 176.000 -0.041 0.000 0.974 85 Q CA 3.572 59.370 55.803 -0.008 0.000 0.829 85 Q CB -0.204 28.504 28.738 -0.051 0.000 0.894 85 Q HN 0.365 8.544 8.270 0.043 0.117 0.433 86 D N 0.463 120.786 120.400 -0.128 0.000 2.133 86 D HA -0.335 4.201 4.640 -0.173 0.000 0.195 86 D C 2.467 178.614 176.300 -0.256 0.000 0.997 86 D CA 3.882 57.731 54.000 -0.252 0.000 0.840 86 D CB -0.316 40.225 40.800 -0.432 0.000 0.947 86 D HN -0.625 7.615 8.370 -0.120 0.058 0.452 87 F N -1.728 118.215 119.950 -0.012 0.000 2.053 87 F HA -0.275 4.245 4.527 -0.012 0.000 0.292 87 F C 1.787 177.578 175.800 -0.015 0.000 1.125 87 F CA 3.098 61.090 58.000 -0.014 0.000 1.193 87 F CB 0.011 39.002 39.000 -0.016 0.000 0.996 87 F HN -0.225 7.964 8.300 -0.178 0.004 0.470 88 I N -3.319 117.366 120.570 0.193 0.000 2.142 88 I HA -0.365 3.858 4.170 0.088 0.000 0.240 88 I C 0.896 177.059 176.117 0.076 0.000 1.078 88 I CA 2.482 63.847 61.300 0.107 0.000 1.343 88 I CB 0.615 38.676 38.000 0.100 0.000 1.046 88 I HN -0.304 8.045 8.210 0.232 0.000 0.405 89 G N 0.481 109.304 108.800 0.038 0.000 3.320 89 G HA2 -0.313 3.655 3.960 -0.026 0.000 0.430 89 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.430 89 G C -1.868 173.034 174.900 0.002 0.000 0.806 89 G CA -0.348 44.752 45.100 0.000 0.000 0.746 89 G HN 0.244 8.428 8.290 0.033 0.125 0.414 90 K N 1.350 121.729 120.400 -0.034 0.000 7.045 90 K HA -0.354 3.917 4.320 -0.081 0.000 0.677 90 K C -1.721 174.825 176.600 -0.089 0.000 2.569 90 K CA 0.606 56.857 56.287 -0.060 0.000 1.902 90 K CB 0.817 33.296 32.500 -0.035 0.000 2.333 90 K HN 0.001 8.220 8.250 -0.051 0.000 0.297 91 R N -1.483 118.903 120.500 -0.190 0.000 3.041 91 R HA 0.225 4.301 4.340 -0.440 0.000 0.254 91 R C -0.360 175.666 176.300 -0.457 0.000 1.244 91 R CA -0.654 55.207 56.100 -0.397 0.000 1.023 91 R CB 2.004 32.035 30.300 -0.448 0.000 1.332 91 R HN 0.022 8.191 8.270 -0.169 0.000 0.463 92 I N -1.314 118.837 120.570 -0.698 0.000 3.534 92 I HA 0.155 4.156 4.170 -0.282 0.000 0.251 92 I C 0.019 176.030 176.117 -0.177 0.000 1.136 92 I CA 0.749 61.742 61.300 -0.511 0.000 1.475 92 I CB 1.089 38.577 38.000 -0.853 0.000 1.526 92 I HN 0.097 7.740 8.210 -0.945 0.000 0.454 93 F N 0.818 120.666 119.950 -0.171 0.000 2.444 93 F HA 0.125 4.614 4.527 -0.064 0.000 0.360 93 F C -0.439 175.302 175.800 -0.098 0.000 1.106 93 F CA -1.852 56.098 58.000 -0.083 0.000 1.170 93 F CB -0.469 38.512 39.000 -0.030 0.000 1.113 93 F HN -0.479 7.106 8.300 -1.192 0.000 0.521 94 R N 4.409 124.973 120.500 0.106 0.000 2.408 94 R HA 0.117 4.369 4.340 -0.147 0.000 0.308 94 R C -1.017 175.357 176.300 0.123 0.000 1.210 94 R CA -0.430 55.675 56.100 0.008 0.000 1.115 94 R CB -0.663 29.664 30.300 0.045 0.000 1.127 94 R HN 0.633 8.989 8.270 0.143 0.000 0.523 95 Y N 0.000 120.379 120.300 0.132 0.000 2.660 95 Y HA 0.000 4.649 4.550 0.164 0.000 0.201 95 Y CA 0.000 58.174 58.100 0.124 0.000 1.940 95 Y CB 0.000 38.507 38.460 0.078 0.000 1.050 95 Y HN 0.000 8.090 8.280 -0.317 0.000 0.758