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 2ein_1_S DATA FIRST_RESID 1 DATA SEQUENCE ASGGGVPTDE EQATGLEREV MLAARKGQDP YNILAPKATS GTKEDPNLVP DATA SEQUENCE SITNKRIVGC ICEEDNSTVI WFWLHKGEAQ RCPSCGTHYK LVPHQLAH 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 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 S N -1.758 113.942 115.700 0.000 0.000 2.656 2 S HA 0.918 5.388 4.470 -0.000 0.000 0.273 2 S C -0.004 174.596 174.600 0.000 0.000 1.168 2 S CA 0.364 58.564 58.200 0.000 0.000 0.817 2 S CB 1.238 64.439 63.200 0.000 0.000 1.146 2 S HN 2.153 10.463 8.310 -0.000 0.000 0.475 3 G N -0.829 107.971 108.800 0.000 0.000 2.399 3 G HA2 0.635 4.595 3.960 -0.000 0.000 0.256 3 G HA3 0.635 4.595 3.960 -0.000 0.000 0.256 3 G C -0.271 174.629 174.900 0.000 0.000 1.236 3 G CA 0.201 45.302 45.100 0.000 0.000 0.914 3 G HN 1.687 9.977 8.290 -0.000 0.000 0.482 4 G N -2.832 105.968 108.800 0.000 0.000 3.137 4 G HA2 0.692 4.652 3.960 -0.000 0.000 0.196 4 G HA3 0.692 4.652 3.960 -0.000 0.000 0.196 4 G C 0.813 175.713 174.900 0.000 0.000 1.135 4 G CA 1.062 46.162 45.100 0.000 0.000 0.803 4 G HN 2.436 10.726 8.290 -0.000 0.000 0.619 5 G N -1.994 106.806 108.800 0.000 0.000 2.148 5 G HA2 0.007 3.967 3.960 -0.000 0.000 0.203 5 G HA3 0.007 3.967 3.960 -0.000 0.000 0.203 5 G C -0.205 174.694 174.900 -0.000 0.000 0.993 5 G CA 0.309 45.408 45.100 -0.000 0.000 0.661 5 G HN 1.431 9.721 8.290 -0.000 0.000 0.518 6 V N 3.115 123.029 119.914 -0.000 0.000 2.350 6 V HA 0.491 4.611 4.120 -0.000 0.000 0.285 6 V C -1.128 174.965 176.094 -0.001 0.000 1.014 6 V CA -1.497 60.802 62.300 -0.001 0.000 0.831 6 V CB 1.533 33.356 31.823 -0.001 0.000 1.000 6 V HN 0.300 8.490 8.190 -0.000 0.000 0.433 7 P HA 0.126 4.546 4.420 -0.000 0.000 0.269 7 P C 0.008 177.308 177.300 -0.001 0.000 1.211 7 P CA 0.196 63.296 63.100 -0.001 0.000 0.781 7 P CB 0.458 32.157 31.700 -0.001 0.000 0.877 8 T N -2.537 112.017 114.554 -0.001 0.000 2.937 8 T HA 0.229 4.579 4.350 -0.000 0.000 0.283 8 T C 0.882 175.581 174.700 -0.001 0.000 1.012 8 T CA -0.531 61.569 62.100 -0.000 0.000 0.997 8 T CB 1.231 70.099 68.868 0.001 0.000 1.136 8 T HN 0.173 8.413 8.240 -0.000 0.000 0.551 9 D N 0.080 120.479 120.400 -0.001 0.000 2.084 9 D HA -0.089 4.551 4.640 -0.000 0.000 0.194 9 D C 1.875 178.175 176.300 -0.001 0.000 0.990 9 D CA 1.653 55.652 54.000 -0.002 0.000 0.826 9 D CB -0.343 40.456 40.800 -0.003 0.000 0.971 9 D HN 0.846 9.216 8.370 -0.000 0.000 0.453 10 E N 1.187 121.388 120.200 0.001 0.000 2.086 10 E HA -0.234 4.116 4.350 -0.000 0.000 0.200 10 E C 1.754 178.355 176.600 0.002 0.000 1.012 10 E CA 1.732 58.134 56.400 0.003 0.000 0.812 10 E CB -0.070 29.632 29.700 0.004 0.000 0.743 10 E HN 0.380 8.740 8.360 -0.000 0.000 0.453 11 E N -0.672 119.529 120.200 0.001 0.000 2.152 11 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 11 E C 2.025 178.624 176.600 -0.000 0.000 0.983 11 E CA 1.027 57.428 56.400 0.001 0.000 0.818 11 E CB -0.008 29.693 29.700 0.001 0.000 0.758 11 E HN 0.336 8.696 8.360 -0.000 0.000 0.467 12 Q N 0.090 119.889 119.800 -0.002 0.000 2.353 12 Q HA 0.220 4.560 4.340 -0.000 0.000 0.240 12 Q C 0.125 176.121 176.000 -0.006 0.000 0.868 12 Q CA -0.049 55.752 55.803 -0.003 0.000 0.944 12 Q CB 0.671 29.406 28.738 -0.004 0.000 1.104 12 Q HN 0.123 8.393 8.270 -0.000 0.000 0.531 13 A N 0.700 123.516 122.820 -0.007 0.000 2.587 13 A HA 0.210 4.530 4.320 -0.000 0.000 0.235 13 A C 0.249 177.826 177.584 -0.012 0.000 1.044 13 A CA 1.001 53.032 52.037 -0.011 0.000 0.754 13 A CB 0.323 19.317 19.000 -0.011 0.000 0.968 13 A HN 0.291 8.441 8.150 -0.000 0.000 0.509 14 T N 0.647 115.190 114.554 -0.017 0.000 2.626 14 T HA 0.664 5.014 4.350 -0.000 0.000 0.279 14 T C 0.935 175.618 174.700 -0.028 0.000 0.983 14 T CA 1.133 63.222 62.100 -0.017 0.000 1.059 14 T CB 0.392 69.251 68.868 -0.014 0.000 1.396 14 T HN 2.555 10.795 8.240 -0.000 0.000 0.519 15 G N 0.929 109.712 108.800 -0.028 0.000 2.578 15 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.313 15 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.313 15 G C 0.915 175.772 174.900 -0.070 0.000 1.324 15 G CA 0.675 45.750 45.100 -0.042 0.000 0.955 15 G HN 1.132 9.422 8.290 -0.000 0.000 0.541 16 L N 1.620 122.775 121.223 -0.112 0.000 2.131 16 L HA 0.025 4.365 4.340 -0.000 0.000 0.210 16 L C 2.890 179.643 176.870 -0.194 0.000 1.092 16 L CA 3.023 57.736 54.840 -0.212 0.000 0.759 16 L CB -0.989 40.906 42.059 -0.273 0.000 0.903 16 L HN 0.879 9.109 8.230 -0.000 0.000 0.435 17 E N -0.954 119.174 120.200 -0.120 0.000 2.150 17 E HA -0.280 4.070 4.350 -0.000 0.000 0.193 17 E C 2.283 178.848 176.600 -0.058 0.000 0.985 17 E CA 1.015 57.362 56.400 -0.088 0.000 0.814 17 E CB -0.478 29.186 29.700 -0.059 0.000 0.752 17 E HN 0.536 8.896 8.360 -0.000 0.000 0.466 18 R N 1.229 121.700 120.500 -0.047 0.000 2.066 18 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 18 R C 2.148 178.441 176.300 -0.011 0.000 1.131 18 R CA 1.815 57.902 56.100 -0.022 0.000 0.955 18 R CB -0.020 30.271 30.300 -0.015 0.000 0.851 18 R HN 0.237 8.507 8.270 -0.000 0.000 0.432 19 E N -0.223 119.964 120.200 -0.021 0.000 2.097 19 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 19 E C 1.970 178.605 176.600 0.059 0.000 1.000 19 E CA 1.741 58.157 56.400 0.027 0.000 0.804 19 E CB -0.031 29.694 29.700 0.041 0.000 0.740 19 E HN 0.200 8.560 8.360 -0.000 0.000 0.454 20 V N 1.407 121.323 119.914 0.002 0.000 2.343 20 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 20 V C 2.352 178.471 176.094 0.042 0.000 1.051 20 V CA 1.775 64.103 62.300 0.048 0.000 1.036 20 V CB -0.411 31.400 31.823 -0.020 0.000 0.654 20 V HN 0.327 8.517 8.190 -0.000 0.000 0.451 21 M N -0.655 118.954 119.600 0.016 0.000 2.132 21 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 21 M C 2.086 178.401 176.300 0.024 0.000 1.065 21 M CA 1.914 57.224 55.300 0.016 0.000 1.122 21 M CB -0.099 32.504 32.600 0.005 0.000 1.365 21 M HN 0.266 8.556 8.290 -0.000 0.000 0.411 22 L N -0.042 121.198 121.223 0.028 0.000 2.005 22 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 22 L C 2.737 179.630 176.870 0.038 0.000 1.072 22 L CA 1.288 56.147 54.840 0.031 0.000 0.744 22 L CB -1.064 41.014 42.059 0.032 0.000 0.895 22 L HN 0.361 8.591 8.230 -0.000 0.000 0.433 23 A N -0.093 122.757 122.820 0.050 0.000 2.076 23 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 23 A C 2.400 180.011 177.584 0.045 0.000 1.160 23 A CA 1.659 53.726 52.037 0.050 0.000 0.653 23 A CB -0.598 18.445 19.000 0.073 0.000 0.801 23 A HN 0.439 8.589 8.150 -0.000 0.000 0.455 24 A N -0.568 122.279 122.820 0.045 0.000 2.067 24 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 24 A C 2.133 179.734 177.584 0.028 0.000 1.156 24 A CA 1.213 53.272 52.037 0.036 0.000 0.683 24 A CB -0.358 18.663 19.000 0.034 0.000 0.808 24 A HN 0.559 8.709 8.150 -0.000 0.000 0.455 25 R N 0.210 120.726 120.500 0.027 0.000 2.119 25 R HA 0.009 4.349 4.340 -0.000 0.000 0.222 25 R C 1.181 177.495 176.300 0.023 0.000 1.088 25 R CA 1.290 57.403 56.100 0.023 0.000 0.984 25 R CB -0.128 30.185 30.300 0.022 0.000 0.884 25 R HN 0.378 8.648 8.270 -0.000 0.000 0.447 26 K N -0.455 119.962 120.400 0.027 0.000 2.458 26 K HA 0.131 4.451 4.320 -0.000 0.000 0.194 26 K C 0.456 177.072 176.600 0.025 0.000 1.024 26 K CA 0.525 56.829 56.287 0.028 0.000 1.108 26 K CB 0.687 33.208 32.500 0.035 0.000 0.846 26 K HN 0.432 8.682 8.250 -0.000 0.000 0.518 27 G N 2.089 110.903 108.800 0.024 0.000 2.176 27 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.252 27 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.252 27 G C -0.315 174.598 174.900 0.022 0.000 1.024 27 G CA 0.210 45.322 45.100 0.022 0.000 0.755 27 G HN 0.375 8.665 8.290 -0.000 0.000 0.507 28 Q N -0.879 118.936 119.800 0.025 0.000 2.241 28 Q HA 0.604 4.944 4.340 -0.000 0.000 0.262 28 Q C -0.768 175.246 176.000 0.023 0.000 1.014 28 Q CA -0.755 55.061 55.803 0.021 0.000 0.885 28 Q CB 1.523 30.272 28.738 0.017 0.000 1.311 28 Q HN 0.123 8.393 8.270 -0.000 0.000 0.461 29 D N 0.619 121.026 120.400 0.012 0.000 2.656 29 D HA 0.202 4.842 4.640 -0.000 0.000 0.303 29 D C -1.774 174.511 176.300 -0.025 0.000 1.199 29 D CA -1.625 52.384 54.000 0.016 0.000 0.797 29 D CB 0.826 41.638 40.800 0.020 0.000 1.170 29 D HN 0.275 8.645 8.370 -0.000 0.000 0.509 30 P HA -0.131 4.289 4.420 -0.000 0.000 0.217 30 P C 0.475 177.509 177.300 -0.443 0.000 1.150 30 P CA 0.806 63.740 63.100 -0.277 0.000 0.832 30 P CB 0.105 31.590 31.700 -0.359 0.000 0.787 31 Y N 0.677 120.979 120.300 0.004 0.000 2.801 31 Y HA 0.216 4.766 4.550 0.000 0.000 0.340 31 Y C 0.668 176.572 175.900 0.006 0.000 1.088 31 Y CA -0.582 57.521 58.100 0.005 0.000 1.444 31 Y CB -1.202 37.258 38.460 0.001 0.000 1.251 31 Y HN -0.040 8.240 8.280 -0.000 0.000 0.522 32 N N 0.884 119.614 118.700 0.051 0.000 2.702 32 N HA -0.276 4.464 4.740 -0.000 0.000 0.255 32 N C 0.866 176.409 175.510 0.056 0.000 0.983 32 N CA 0.881 53.957 53.050 0.043 0.000 0.768 32 N CB -0.858 37.648 38.487 0.031 0.000 0.918 32 N HN 0.586 8.966 8.380 -0.000 0.000 0.540 33 I N -0.432 120.176 120.570 0.065 0.000 2.716 33 I HA -0.046 4.124 4.170 -0.000 0.000 0.259 33 I C 1.093 177.231 176.117 0.036 0.000 1.172 33 I CA 0.818 62.150 61.300 0.053 0.000 1.478 33 I CB 0.195 38.231 38.000 0.061 0.000 1.104 33 I HN 0.148 8.358 8.210 -0.000 0.000 0.439 34 L N 0.071 121.314 121.223 0.032 0.000 2.334 34 L HA 0.618 4.958 4.340 -0.000 0.000 0.270 34 L C 0.117 177.000 176.870 0.022 0.000 1.018 34 L CA -0.956 53.898 54.840 0.024 0.000 0.811 34 L CB 1.051 43.124 42.059 0.022 0.000 1.271 34 L HN -0.142 8.088 8.230 -0.000 0.000 0.443 35 A N 2.086 124.917 122.820 0.018 0.000 2.302 35 A HA 0.562 4.882 4.320 -0.000 0.000 0.295 35 A C -2.111 175.483 177.584 0.016 0.000 1.235 35 A CA -1.235 50.812 52.037 0.016 0.000 0.876 35 A CB -0.548 18.459 19.000 0.012 0.000 1.133 35 A HN 0.496 8.646 8.150 -0.000 0.000 0.533 36 P HA 0.185 4.605 4.420 -0.000 0.000 0.267 36 P C -0.658 176.652 177.300 0.017 0.000 1.205 36 P CA -0.164 62.949 63.100 0.022 0.000 0.765 36 P CB 0.606 32.325 31.700 0.033 0.000 0.828 37 K N 2.007 122.413 120.400 0.010 0.000 2.276 37 K HA 0.464 4.784 4.320 -0.000 0.000 0.283 37 K C 0.270 176.868 176.600 -0.003 0.000 1.044 37 K CA -0.176 56.113 56.287 0.003 0.000 0.944 37 K CB 0.396 32.897 32.500 0.001 0.000 1.012 37 K HN 0.539 8.789 8.250 -0.000 0.000 0.472 38 A N 2.625 125.438 122.820 -0.011 0.000 2.425 38 A HA 0.306 4.626 4.320 -0.000 0.000 0.249 38 A C 0.727 178.287 177.584 -0.040 0.000 1.084 38 A CA -0.094 51.924 52.037 -0.032 0.000 0.781 38 A CB -0.188 18.790 19.000 -0.037 0.000 1.019 38 A HN 0.867 9.017 8.150 -0.000 0.000 0.490 39 T N -0.653 113.865 114.554 -0.061 0.000 3.018 39 T HA 0.270 4.620 4.350 -0.000 0.000 0.338 39 T C 1.261 175.928 174.700 -0.055 0.000 1.208 39 T CA 0.439 62.507 62.100 -0.052 0.000 0.963 39 T CB -0.169 68.664 68.868 -0.058 0.000 1.697 39 T HN 1.066 9.306 8.240 -0.000 0.000 0.560 40 S N -1.293 114.379 115.700 -0.047 0.000 2.593 40 S HA 0.348 4.818 4.470 -0.000 0.000 0.217 40 S C 1.827 176.406 174.600 -0.036 0.000 0.966 40 S CA 0.152 58.330 58.200 -0.036 0.000 0.914 40 S CB -0.825 62.360 63.200 -0.026 0.000 0.776 40 S HN 1.835 10.145 8.310 -0.000 0.000 0.523 41 G N 2.405 111.167 108.800 -0.064 0.000 2.296 41 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.282 41 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.282 41 G C 0.240 175.209 174.900 0.114 0.000 1.014 41 G CA 0.719 45.786 45.100 -0.054 0.000 0.812 41 G HN 0.969 9.259 8.290 -0.000 0.000 0.508 42 T N -3.383 111.183 114.554 0.020 0.000 2.824 42 T HA 0.545 4.895 4.350 -0.000 0.000 0.277 42 T C 1.427 175.890 174.700 -0.395 0.000 0.975 42 T CA 0.258 62.325 62.100 -0.055 0.000 0.966 42 T CB 1.746 70.573 68.868 -0.067 0.000 1.054 42 T HN 0.216 8.456 8.240 -0.000 0.000 0.533 43 K N 0.244 120.227 120.400 -0.695 0.000 2.074 43 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 43 K C 1.937 178.342 176.600 -0.324 0.000 1.048 43 K CA 1.972 57.810 56.287 -0.748 0.000 0.926 43 K CB -0.171 32.085 32.500 -0.407 0.000 0.713 43 K HN 0.682 8.932 8.250 -0.000 0.000 0.444 44 E N 0.294 120.372 120.200 -0.202 0.000 2.112 44 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 44 E C 0.228 176.777 176.600 -0.086 0.000 0.979 44 E CA 0.997 57.330 56.400 -0.112 0.000 0.814 44 E CB 0.137 29.790 29.700 -0.079 0.000 0.762 44 E HN 0.203 8.563 8.360 -0.000 0.000 0.460 45 D N 0.650 120.996 120.400 -0.090 0.000 2.551 45 D HA 0.125 4.765 4.640 -0.000 0.000 0.294 45 D C -2.558 173.704 176.300 -0.064 0.000 1.201 45 D CA -2.677 51.286 54.000 -0.061 0.000 0.941 45 D CB 0.451 41.222 40.800 -0.048 0.000 0.995 45 D HN -0.080 8.290 8.370 -0.000 0.000 0.502 46 P HA 0.119 4.539 4.420 -0.000 0.000 0.275 46 P C -0.331 176.932 177.300 -0.060 0.000 1.266 46 P CA -0.529 62.548 63.100 -0.038 0.000 0.793 46 P CB 0.947 32.655 31.700 0.014 0.000 1.074 47 N N 0.981 119.606 118.700 -0.126 0.000 2.422 47 N HA 0.164 4.904 4.740 -0.000 0.000 0.264 47 N C -0.489 175.037 175.510 0.027 0.000 1.063 47 N CA -0.355 52.627 53.050 -0.113 0.000 0.959 47 N CB 0.323 38.616 38.487 -0.323 0.000 1.087 47 N HN 0.257 8.637 8.380 -0.000 0.000 0.483 48 L N 3.363 124.608 121.223 0.038 0.000 2.342 48 L HA 0.240 4.580 4.340 -0.000 0.000 0.285 48 L C 0.170 177.094 176.870 0.090 0.000 1.095 48 L CA -0.375 54.504 54.840 0.066 0.000 0.843 48 L CB -0.087 41.997 42.059 0.042 0.000 1.201 48 L HN 0.151 8.381 8.230 -0.000 0.000 0.445 49 V N 6.610 126.599 119.914 0.126 0.000 2.334 49 V HA 0.290 4.410 4.120 -0.000 0.000 0.267 49 V C -1.796 174.352 176.094 0.089 0.000 1.040 49 V CA -1.511 60.864 62.300 0.125 0.000 0.866 49 V CB 1.132 33.057 31.823 0.170 0.000 1.019 49 V HN 0.572 8.762 8.190 -0.000 0.000 0.468 50 P HA 0.265 4.685 4.420 -0.000 0.000 0.272 50 P C 0.000 177.326 177.300 0.042 0.000 1.248 50 P CA 0.356 63.484 63.100 0.046 0.000 0.799 50 P CB 0.623 32.339 31.700 0.027 0.000 0.997 51 S N -0.812 114.905 115.700 0.028 0.000 2.656 51 S HA 0.446 4.916 4.470 -0.000 0.000 0.265 51 S C -0.885 173.688 174.600 -0.044 0.000 1.110 51 S CA -0.501 57.704 58.200 0.009 0.000 0.821 51 S CB -0.117 63.105 63.200 0.036 0.000 1.099 51 S HN 0.402 8.712 8.310 -0.000 0.000 0.471 52 I N -0.206 120.289 120.570 -0.125 0.000 4.026 52 I HA 0.480 4.650 4.170 -0.000 0.000 0.324 52 I C -0.112 175.727 176.117 -0.463 0.000 1.474 52 I CA -0.299 60.763 61.300 -0.397 0.000 1.107 52 I CB 0.513 38.307 38.000 -0.343 0.000 1.345 52 I HN 0.536 8.746 8.210 -0.000 0.000 0.531 53 T N -2.009 112.431 114.554 -0.189 0.000 2.645 53 T HA 0.283 4.633 4.350 -0.000 0.000 0.300 53 T C 0.410 175.097 174.700 -0.021 0.000 1.210 53 T CA -0.312 61.725 62.100 -0.105 0.000 1.034 53 T CB 0.680 69.512 68.868 -0.060 0.000 1.537 53 T HN 0.172 8.412 8.240 -0.000 0.000 0.492 54 N N 1.100 119.803 118.700 0.006 0.000 2.449 54 N HA 0.052 4.792 4.740 -0.000 0.000 0.191 54 N C 0.105 175.681 175.510 0.111 0.000 1.161 54 N CA -0.201 52.880 53.050 0.052 0.000 0.863 54 N CB -0.029 38.480 38.487 0.037 0.000 0.980 54 N HN 0.867 9.247 8.380 -0.000 0.000 0.458 55 K N -1.157 119.301 120.400 0.096 0.000 2.597 55 K HA 0.508 4.828 4.320 -0.000 0.000 0.282 55 K C -1.478 175.284 176.600 0.269 0.000 0.975 55 K CA -0.980 55.397 56.287 0.151 0.000 0.867 55 K CB 2.309 34.824 32.500 0.025 0.000 1.465 55 K HN -0.063 8.187 8.250 -0.000 0.000 0.417 56 R N 1.744 122.479 120.500 0.393 0.000 2.629 56 R HA 0.376 4.716 4.340 -0.000 0.000 0.266 56 R C -1.284 175.092 176.300 0.128 0.000 1.051 56 R CA -0.711 55.580 56.100 0.319 0.000 0.895 56 R CB 1.594 31.974 30.300 0.132 0.000 1.246 56 R HN 0.751 9.021 8.270 -0.000 0.000 0.459 57 I N 3.413 123.795 120.570 -0.313 0.000 2.496 57 I HA 0.178 4.348 4.170 -0.000 0.000 0.285 57 I C 0.023 175.950 176.117 -0.317 0.000 1.080 57 I CA -0.428 60.518 61.300 -0.591 0.000 1.404 57 I CB 1.442 38.895 38.000 -0.913 0.000 1.403 57 I HN 0.189 8.399 8.210 -0.000 0.000 0.539 58 V N 5.140 124.784 119.914 -0.449 0.000 2.581 58 V HA 0.619 4.739 4.120 -0.000 0.000 0.303 58 V C 0.445 176.095 176.094 -0.741 0.000 1.041 58 V CA -0.452 61.492 62.300 -0.594 0.000 0.907 58 V CB 1.856 33.152 31.823 -0.878 0.000 0.994 58 V HN 0.895 9.085 8.190 -0.000 0.000 0.442 59 G N 2.248 110.667 108.800 -0.636 0.000 2.502 59 G HA2 0.455 4.415 3.960 -0.000 0.000 0.311 59 G HA3 0.455 4.415 3.960 -0.000 0.000 0.311 59 G C -0.802 173.616 174.900 -0.804 0.000 1.270 59 G CA -0.299 44.117 45.100 -1.140 0.000 0.948 59 G HN 0.806 9.096 8.290 -0.000 0.000 0.487 60 C N 5.197 124.040 119.300 -0.761 0.000 2.251 60 C HA 0.528 4.988 4.460 -0.000 0.000 0.323 60 C C 0.599 175.421 174.990 -0.279 0.000 1.241 60 C CA -0.893 57.917 59.018 -0.346 0.000 1.601 60 C CB -1.261 26.406 27.740 -0.122 0.000 2.251 60 C HN 0.611 8.841 8.230 -0.000 0.000 0.488 61 I N 7.943 128.400 120.570 -0.189 0.000 2.206 61 I HA 0.105 4.275 4.170 -0.000 0.000 0.292 61 I C 1.620 177.698 176.117 -0.066 0.000 1.156 61 I CA -0.364 60.851 61.300 -0.143 0.000 1.356 61 I CB -0.185 37.745 38.000 -0.116 0.000 1.494 61 I HN 0.810 9.020 8.210 -0.000 0.000 0.601 62 C N 2.642 121.911 119.300 -0.052 0.000 2.294 62 C HA -0.248 4.212 4.460 -0.000 0.000 0.265 62 C C 1.324 176.305 174.990 -0.014 0.000 1.115 62 C CA 1.191 60.201 59.018 -0.014 0.000 1.809 62 C CB -1.131 26.602 27.740 -0.012 0.000 2.010 62 C HN 0.614 8.844 8.230 -0.000 0.000 0.425 63 E N -0.501 119.685 120.200 -0.023 0.000 2.244 63 E HA 0.360 4.710 4.350 -0.000 0.000 0.266 63 E C -0.551 176.035 176.600 -0.023 0.000 0.914 63 E CA -0.468 55.921 56.400 -0.018 0.000 0.794 63 E CB 1.140 30.831 29.700 -0.015 0.000 1.210 63 E HN 0.383 8.743 8.360 -0.000 0.000 0.414 64 E N 1.330 121.519 120.200 -0.018 0.000 2.414 64 E HA -0.105 4.245 4.350 -0.000 0.000 0.263 64 E C -0.716 175.874 176.600 -0.018 0.000 1.000 64 E CA 0.342 56.731 56.400 -0.018 0.000 0.914 64 E CB 0.238 29.930 29.700 -0.014 0.000 0.948 64 E HN 0.407 8.767 8.360 -0.000 0.000 0.444 65 D N 1.442 121.830 120.400 -0.020 0.000 3.068 65 D HA -0.175 4.465 4.640 -0.000 0.000 0.218 65 D C -1.038 175.250 176.300 -0.019 0.000 1.145 65 D CA 0.662 54.652 54.000 -0.017 0.000 0.896 65 D CB -1.410 39.383 40.800 -0.012 0.000 1.105 65 D HN 0.380 8.750 8.370 -0.000 0.000 0.423 66 N N -0.639 118.045 118.700 -0.028 0.000 2.524 66 N HA 0.350 5.090 4.740 -0.000 0.000 0.283 66 N C 1.206 176.697 175.510 -0.033 0.000 1.142 66 N CA 0.242 53.273 53.050 -0.031 0.000 0.984 66 N CB 1.154 39.615 38.487 -0.043 0.000 1.155 66 N HN 0.019 8.399 8.380 -0.000 0.000 0.467 67 S N -1.206 114.479 115.700 -0.024 0.000 2.470 67 S HA 0.054 4.524 4.470 -0.000 0.000 0.222 67 S C 0.419 175.008 174.600 -0.018 0.000 1.024 67 S CA 0.056 58.247 58.200 -0.016 0.000 0.931 67 S CB -0.127 63.070 63.200 -0.005 0.000 0.791 67 S HN 0.501 8.811 8.310 -0.000 0.000 0.513 68 T N 2.998 117.535 114.554 -0.029 0.000 2.771 68 T HA 0.585 4.935 4.350 -0.000 0.000 0.291 68 T C -0.391 174.245 174.700 -0.107 0.000 0.954 68 T CA -0.536 61.544 62.100 -0.035 0.000 1.045 68 T CB 1.604 70.458 68.868 -0.024 0.000 0.917 68 T HN 0.050 8.290 8.240 -0.000 0.000 0.484 69 V N 4.717 124.535 119.914 -0.160 0.000 2.427 69 V HA 0.351 4.471 4.120 -0.000 0.000 0.286 69 V C 0.127 175.853 176.094 -0.613 0.000 1.034 69 V CA -1.070 60.955 62.300 -0.458 0.000 0.893 69 V CB 1.260 32.659 31.823 -0.706 0.000 0.982 69 V HN 0.742 8.932 8.190 -0.000 0.000 0.452 70 I N 3.811 124.034 120.570 -0.580 0.000 2.325 70 I HA 0.317 4.487 4.170 -0.000 0.000 0.291 70 I C -0.440 175.267 176.117 -0.684 0.000 1.019 70 I CA -0.408 60.661 61.300 -0.385 0.000 1.302 70 I CB 0.639 38.571 38.000 -0.115 0.000 1.401 70 I HN 0.661 8.871 8.210 -0.000 0.000 0.485 71 W N 7.985 129.150 121.300 -0.224 0.000 2.606 71 W HA 0.659 5.319 4.660 -0.000 0.000 0.332 71 W C -0.466 175.878 176.519 -0.293 0.000 1.052 71 W CA -0.532 56.562 57.345 -0.419 0.000 1.223 71 W CB 1.468 30.738 29.460 -0.316 0.000 1.383 71 W HN 0.353 8.533 8.180 -0.000 0.000 0.524 72 F N -0.869 119.066 119.950 -0.025 0.000 2.725 72 F HA 0.457 4.984 4.527 -0.000 0.000 0.309 72 F C -1.434 174.268 175.800 -0.163 0.000 1.132 72 F CA -2.591 55.362 58.000 -0.078 0.000 0.957 72 F CB 0.322 39.298 39.000 -0.040 0.000 1.286 72 F HN 0.323 8.623 8.300 -0.000 0.000 0.440 73 W N 3.039 124.436 121.300 0.161 0.000 2.266 73 W HA 0.575 5.235 4.660 -0.000 0.000 0.317 73 W C -0.510 175.970 176.519 -0.065 0.000 1.310 73 W CA -0.491 56.823 57.345 -0.052 0.000 1.207 73 W CB 1.391 30.714 29.460 -0.227 0.000 1.199 73 W HN 0.575 8.755 8.180 -0.000 0.000 0.544 74 L N 5.788 127.151 121.223 0.233 0.000 2.265 74 L HA 0.325 4.665 4.340 -0.000 0.000 0.289 74 L C -0.189 176.732 176.870 0.086 0.000 1.033 74 L CA -0.352 54.591 54.840 0.172 0.000 0.814 74 L CB -0.111 42.066 42.059 0.196 0.000 1.203 74 L HN 0.336 8.566 8.230 -0.000 0.000 0.423 75 H N 3.486 122.669 119.070 0.189 0.000 2.481 75 H HA 0.237 4.793 4.556 -0.000 0.000 0.339 75 H C -0.406 174.977 175.328 0.093 0.000 1.131 75 H CA -0.529 55.588 56.048 0.115 0.000 1.301 75 H CB 1.279 31.085 29.762 0.072 0.000 1.476 75 H HN 0.546 8.826 8.280 -0.000 0.000 0.529 76 K N 1.119 121.650 120.400 0.219 0.000 2.448 76 K HA 0.282 4.602 4.320 -0.000 0.000 0.278 76 K C 0.443 177.109 176.600 0.111 0.000 1.009 76 K CA 0.742 57.110 56.287 0.134 0.000 0.995 76 K CB 0.182 32.739 32.500 0.094 0.000 0.917 76 K HN 0.930 9.180 8.250 -0.000 0.000 0.481 77 G N 2.720 111.576 108.800 0.093 0.000 2.250 77 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.196 77 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.196 77 G C -1.216 173.730 174.900 0.076 0.000 1.308 77 G CA -0.472 44.670 45.100 0.071 0.000 1.207 77 G HN 0.664 8.954 8.290 -0.000 0.000 0.505 78 E N 1.170 121.411 120.200 0.068 0.000 2.452 78 E HA 0.529 4.879 4.350 -0.000 0.000 0.261 78 E C 0.791 177.448 176.600 0.094 0.000 0.987 78 E CA 0.744 57.184 56.400 0.068 0.000 0.926 78 E CB 0.722 30.455 29.700 0.055 0.000 0.934 78 E HN 1.411 9.771 8.360 -0.000 0.000 0.452 79 A N 4.693 127.573 122.820 0.099 0.000 2.520 79 A HA 0.145 4.465 4.320 -0.000 0.000 0.245 79 A C -0.184 177.489 177.584 0.148 0.000 1.072 79 A CA -0.001 52.118 52.037 0.138 0.000 0.761 79 A CB 0.099 19.181 19.000 0.137 0.000 1.004 79 A HN 0.708 8.858 8.150 -0.000 0.000 0.499 80 Q N 0.758 120.644 119.800 0.144 0.000 2.204 80 Q HA 0.587 4.927 4.340 -0.000 0.000 0.254 80 Q C -0.328 175.690 176.000 0.029 0.000 0.981 80 Q CA -0.363 55.474 55.803 0.057 0.000 0.897 80 Q CB 1.549 30.285 28.738 -0.003 0.000 1.273 80 Q HN 0.772 9.042 8.270 -0.000 0.000 0.464 81 R N -0.118 120.306 120.500 -0.127 0.000 2.664 81 R HA 0.458 4.798 4.340 -0.000 0.000 0.286 81 R C -0.892 175.228 176.300 -0.299 0.000 0.967 81 R CA -0.825 55.153 56.100 -0.203 0.000 0.933 81 R CB 1.430 31.542 30.300 -0.313 0.000 1.146 81 R HN 0.637 8.907 8.270 -0.000 0.000 0.468 82 C N 4.039 123.280 119.300 -0.098 0.000 2.651 82 C HA 0.142 4.602 4.460 -0.000 0.000 0.410 82 C C -1.073 173.860 174.990 -0.095 0.000 1.372 82 C CA -1.545 57.457 59.018 -0.027 0.000 1.707 82 C CB -0.102 27.805 27.740 0.279 0.000 2.501 82 C HN 0.666 8.896 8.230 -0.000 0.000 0.598 83 P HA -0.109 4.311 4.420 -0.000 0.000 0.222 83 P C 1.467 178.757 177.300 -0.016 0.000 1.142 83 P CA 1.387 64.443 63.100 -0.072 0.000 0.788 83 P CB 0.204 31.889 31.700 -0.026 0.000 0.767 84 S N -1.359 114.351 115.700 0.017 0.000 2.431 84 S HA -0.054 4.416 4.470 -0.000 0.000 0.210 84 S C 1.916 176.518 174.600 0.003 0.000 1.013 84 S CA 0.977 59.184 58.200 0.012 0.000 0.920 84 S CB -0.913 62.297 63.200 0.017 0.000 0.882 84 S HN 0.327 8.637 8.310 -0.000 0.000 0.567 85 C N 0.233 119.542 119.300 0.014 0.000 2.735 85 C HA 0.672 5.132 4.460 -0.000 0.000 0.271 85 C C 1.925 176.904 174.990 -0.019 0.000 1.281 85 C CA 0.201 59.222 59.018 0.004 0.000 1.719 85 C CB -0.628 27.122 27.740 0.016 0.000 2.024 85 C HN 0.917 9.147 8.230 -0.000 0.000 0.566 86 G N 1.658 110.437 108.800 -0.036 0.000 2.143 86 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.249 86 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.249 86 G C 0.125 174.891 174.900 -0.223 0.000 0.981 86 G CA 0.738 45.763 45.100 -0.126 0.000 0.665 86 G HN 1.130 9.420 8.290 -0.000 0.000 0.528 87 T N -0.994 113.515 114.554 -0.076 0.000 2.903 87 T HA 0.452 4.802 4.350 -0.000 0.000 0.314 87 T C 0.302 174.910 174.700 -0.154 0.000 1.078 87 T CA 0.241 62.283 62.100 -0.097 0.000 1.114 87 T CB 0.969 69.802 68.868 -0.060 0.000 0.987 87 T HN 0.417 8.657 8.240 -0.000 0.000 0.548 88 H N 0.572 119.598 119.070 -0.073 0.000 2.502 88 H HA 0.508 5.064 4.556 -0.000 0.000 0.327 88 H C -0.977 174.271 175.328 -0.133 0.000 1.099 88 H CA -0.305 55.734 56.048 -0.015 0.000 1.323 88 H CB 0.552 30.300 29.762 -0.023 0.000 1.450 88 H HN 0.659 8.939 8.280 -0.000 0.000 0.502 89 Y N 0.884 121.280 120.300 0.161 0.000 2.406 89 Y HA 0.332 4.882 4.550 -0.000 0.000 0.340 89 Y C -0.088 175.889 175.900 0.128 0.000 0.975 89 Y CA -0.906 57.280 58.100 0.143 0.000 1.056 89 Y CB 1.876 40.447 38.460 0.186 0.000 1.210 89 Y HN 0.441 8.721 8.280 -0.000 0.000 0.448 90 K N 3.243 123.786 120.400 0.237 0.000 2.426 90 K HA 0.470 4.790 4.320 -0.000 0.000 0.254 90 K C -1.505 175.186 176.600 0.151 0.000 0.936 90 K CA -0.963 55.426 56.287 0.170 0.000 0.801 90 K CB 1.487 34.054 32.500 0.112 0.000 1.139 90 K HN 0.607 8.857 8.250 -0.000 0.000 0.424 91 L N 4.827 126.136 121.223 0.144 0.000 2.453 91 L HA 0.164 4.504 4.340 -0.000 0.000 0.272 91 L C -0.524 176.403 176.870 0.095 0.000 1.182 91 L CA 0.318 55.231 54.840 0.123 0.000 0.858 91 L CB 1.227 43.361 42.059 0.126 0.000 1.120 91 L HN 0.431 8.661 8.230 -0.000 0.000 0.474 92 V N 4.298 124.261 119.914 0.082 0.000 2.384 92 V HA 0.489 4.609 4.120 -0.000 0.000 0.257 92 V C -2.171 173.962 176.094 0.066 0.000 0.969 92 V CA -1.372 60.969 62.300 0.068 0.000 0.910 92 V CB -0.012 31.846 31.823 0.059 0.000 1.150 92 V HN 0.748 8.938 8.190 -0.000 0.000 0.481 93 P HA -0.134 4.286 4.420 -0.000 0.000 0.276 93 P C 0.881 178.247 177.300 0.110 0.000 1.248 93 P CA 0.526 63.670 63.100 0.073 0.000 0.834 93 P CB 0.307 32.051 31.700 0.075 0.000 0.888 94 H N -0.882 118.206 119.070 0.030 0.000 2.263 94 H HA -0.368 4.188 4.556 -0.000 0.000 0.386 94 H C 1.500 176.839 175.328 0.019 0.000 2.386 94 H CA 1.567 57.628 56.048 0.022 0.000 1.248 94 H CB -0.064 29.712 29.762 0.024 0.000 1.452 94 H HN 0.622 8.902 8.280 -0.000 0.000 0.425 95 Q N -1.828 118.122 119.800 0.250 0.000 1.489 95 Q HA -0.254 4.086 4.340 -0.000 0.000 0.261 95 Q C 1.177 177.232 176.000 0.091 0.000 1.426 95 Q CA 2.485 58.316 55.803 0.046 0.000 0.946 95 Q CB -1.441 27.340 28.738 0.072 0.000 2.410 95 Q HN 0.788 9.058 8.270 -0.000 0.000 0.434 96 L N -1.796 119.455 121.223 0.046 0.000 3.683 96 L HA -0.315 4.025 4.340 -0.000 0.000 0.053 96 L C -0.030 176.768 176.870 -0.119 0.000 4.276 96 L CA 2.693 57.499 54.840 -0.057 0.000 0.727 96 L CB -1.752 40.268 42.059 -0.066 0.000 3.467 96 L HN 1.185 9.415 8.230 -0.000 0.000 0.839 97 A N 0.539 123.326 122.820 -0.055 0.000 2.376 97 A HA 0.403 4.723 4.320 -0.000 0.000 0.298 97 A C 0.191 177.774 177.584 -0.002 0.000 1.271 97 A CA 0.305 52.313 52.037 -0.049 0.000 0.926 97 A CB -0.730 18.281 19.000 0.019 0.000 1.141 97 A HN 0.576 8.726 8.150 -0.000 0.000 0.539 98 H N 0.000 119.063 119.070 -0.012 0.000 2.539 98 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 98 H CA 0.000 56.034 56.048 -0.023 0.000 1.023 98 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 98 H HN 0.000 8.280 8.280 -0.000 0.000 0.496