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 1u9k_1_A DATA FIRST_RESID 25 DATA SEQUENCE EEERYDLVEG QTLTVKcPFN IMKYANSQKA WQRLPDGKEP LTLVVTQRPF DATA SEQUENCE TRPSEVHMGK FTLKHDPSEA MLQVQMTDLQ VTDSGLYRcV IYHPPNDPVV DATA SEQUENCE LFHPVRLVVT 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 25 E HA 0.000 4.350 4.350 0.000 0.000 0.291 25 E C 0.000 176.618 176.600 0.029 0.000 1.382 25 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 25 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 26 E N 2.243 122.481 120.200 0.064 0.000 2.373 26 E HA 0.272 4.621 4.350 -0.003 0.000 0.263 26 E C -0.388 176.316 176.600 0.172 0.000 1.073 26 E CA -0.482 55.997 56.400 0.131 0.000 0.894 26 E CB 1.383 31.140 29.700 0.095 0.000 1.008 26 E HN 0.237 8.597 8.360 0.000 0.000 0.420 27 E N 2.396 122.772 120.200 0.292 0.000 2.171 27 E HA 0.206 4.555 4.350 -0.003 0.000 0.271 27 E C -0.836 175.951 176.600 0.312 0.000 0.916 27 E CA -0.953 55.622 56.400 0.292 0.000 0.774 27 E CB 1.351 31.328 29.700 0.462 0.000 1.128 27 E HN 0.454 8.814 8.360 0.000 0.000 0.403 28 R N 3.478 124.088 120.500 0.184 0.000 2.438 28 R HA 0.165 4.504 4.340 -0.003 0.000 0.287 28 R C -1.328 175.070 176.300 0.164 0.000 1.077 28 R CA -0.010 56.202 56.100 0.187 0.000 1.034 28 R CB 0.434 30.792 30.300 0.097 0.000 0.993 28 R HN 0.474 8.744 8.270 0.000 0.000 0.459 29 Y N 2.463 122.828 120.300 0.108 0.000 2.376 29 Y HA 0.239 4.786 4.550 -0.003 0.000 0.326 29 Y C -0.513 175.436 175.900 0.081 0.000 0.970 29 Y CA -0.835 57.324 58.100 0.098 0.000 1.248 29 Y CB 1.644 40.173 38.460 0.116 0.000 1.117 29 Y HN 0.491 8.771 8.280 0.000 0.000 0.476 30 D N 5.456 125.942 120.400 0.143 0.000 2.280 30 D HA 0.553 5.191 4.640 -0.003 0.000 0.236 30 D C -0.549 175.806 176.300 0.092 0.000 1.082 30 D CA 0.068 54.129 54.000 0.103 0.000 0.834 30 D CB 1.622 42.457 40.800 0.059 0.000 1.100 30 D HN 0.474 8.844 8.370 0.000 0.000 0.486 31 L N 1.002 122.278 121.223 0.089 0.000 2.403 31 L HA 0.507 4.845 4.340 -0.003 0.000 0.253 31 L C -0.461 176.439 176.870 0.050 0.000 1.045 31 L CA -1.178 53.703 54.840 0.069 0.000 0.845 31 L CB 2.221 44.327 42.059 0.077 0.000 1.447 31 L HN -0.019 8.211 8.230 0.000 0.000 0.411 32 V N 0.050 119.985 119.914 0.035 0.000 2.612 32 V HA 0.200 4.318 4.120 -0.003 0.000 0.301 32 V C -0.159 175.947 176.094 0.021 0.000 1.046 32 V CA -0.815 61.500 62.300 0.026 0.000 0.946 32 V CB 1.542 33.376 31.823 0.018 0.000 1.003 32 V HN 0.828 9.018 8.190 0.000 0.000 0.459 33 E N 2.724 122.935 120.200 0.019 0.000 2.452 33 E HA 0.317 4.666 4.350 -0.003 0.000 0.261 33 E C 0.995 177.596 176.600 0.002 0.000 0.987 33 E CA 0.463 56.870 56.400 0.011 0.000 0.926 33 E CB 0.200 29.907 29.700 0.013 0.000 0.934 33 E HN 1.101 9.461 8.360 0.000 0.000 0.452 34 G N 2.425 111.220 108.800 -0.008 0.000 2.234 34 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.235 34 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.235 34 G C 0.294 175.182 174.900 -0.020 0.000 0.997 34 G CA 0.224 45.315 45.100 -0.015 0.000 0.623 34 G HN 0.585 8.875 8.290 0.000 0.000 0.514 35 Q N 0.352 120.144 119.800 -0.013 0.000 2.407 35 Q HA 0.539 4.877 4.340 -0.003 0.000 0.214 35 Q C -0.226 175.755 176.000 -0.031 0.000 1.043 35 Q CA 0.549 56.344 55.803 -0.014 0.000 0.983 35 Q CB 0.533 29.273 28.738 0.003 0.000 1.211 35 Q HN 0.236 8.506 8.270 0.000 0.000 0.564 36 T N 1.474 116.008 114.554 -0.034 0.000 2.797 36 T HA 0.356 4.704 4.350 -0.003 0.000 0.279 36 T C -0.879 173.792 174.700 -0.048 0.000 0.991 36 T CA -0.629 61.435 62.100 -0.059 0.000 0.979 36 T CB 0.699 69.530 68.868 -0.061 0.000 0.943 36 T HN 0.268 8.508 8.240 0.000 0.000 0.444 37 L N 3.982 125.158 121.223 -0.079 0.000 2.331 37 L HA 0.545 4.883 4.340 -0.003 0.000 0.278 37 L C -0.185 176.604 176.870 -0.135 0.000 1.106 37 L CA 0.532 55.324 54.840 -0.079 0.000 0.824 37 L CB 0.664 42.649 42.059 -0.123 0.000 1.142 37 L HN 0.591 8.821 8.230 0.000 0.000 0.443 38 T N 4.673 119.174 114.554 -0.088 0.000 2.848 38 T HA 0.665 5.014 4.350 -0.003 0.000 0.285 38 T C -0.987 173.635 174.700 -0.130 0.000 0.995 38 T CA -0.426 61.595 62.100 -0.131 0.000 0.970 38 T CB 1.529 70.355 68.868 -0.070 0.000 0.976 38 T HN 0.370 8.610 8.240 0.000 0.000 0.441 39 V N 4.070 123.828 119.914 -0.260 0.000 2.577 39 V HA 0.453 4.571 4.120 -0.003 0.000 0.303 39 V C -0.470 175.442 176.094 -0.304 0.000 1.042 39 V CA -1.000 61.135 62.300 -0.275 0.000 0.872 39 V CB 2.074 33.652 31.823 -0.408 0.000 0.998 39 V HN 0.726 8.916 8.190 0.000 0.000 0.423 40 K N 3.438 123.635 120.400 -0.338 0.000 2.316 40 K HA 0.514 4.832 4.320 -0.003 0.000 0.267 40 K C -1.140 175.064 176.600 -0.660 0.000 1.025 40 K CA -0.376 55.691 56.287 -0.367 0.000 0.896 40 K CB 1.417 33.765 32.500 -0.254 0.000 1.124 40 K HN 0.640 8.890 8.250 0.000 0.000 0.451 41 c N 5.005 123.355 118.600 -0.417 0.000 2.225 41 c HA 0.315 4.883 4.570 -0.003 0.000 0.323 41 c C -2.149 171.906 174.090 -0.059 0.000 1.164 41 c CA -1.998 54.145 56.329 -0.311 0.000 1.565 41 c CB -0.182 42.297 42.510 -0.051 0.000 2.124 41 c HN 0.578 8.808 8.230 0.000 0.000 0.461 42 P HA 0.317 4.737 4.420 0.000 0.000 0.271 42 P C -0.678 176.727 177.300 0.174 0.000 1.218 42 P CA 0.089 63.199 63.100 0.017 0.000 0.780 42 P CB 0.331 32.054 31.700 0.039 0.000 0.901 43 F N -0.724 119.273 119.950 0.080 0.000 2.588 43 F HA 0.558 5.086 4.527 0.002 0.000 0.314 43 F C -0.295 175.608 175.800 0.172 0.000 1.069 43 F CA -1.506 56.581 58.000 0.145 0.000 0.931 43 F CB 1.063 40.146 39.000 0.139 0.000 1.260 43 F HN 0.044 8.344 8.300 0.000 0.000 0.465 44 N N 3.403 122.359 118.700 0.427 0.000 2.405 44 N HA 0.106 4.844 4.740 -0.003 0.000 0.260 44 N C 0.877 176.549 175.510 0.270 0.000 1.152 44 N CA -0.020 53.167 53.050 0.229 0.000 0.948 44 N CB 0.546 39.141 38.487 0.180 0.000 1.111 44 N HN 0.817 9.197 8.380 0.000 0.000 0.485 45 I N 3.531 124.159 120.570 0.098 0.000 2.394 45 I HA -0.233 3.936 4.170 -0.003 0.000 0.251 45 I C 1.889 178.075 176.117 0.114 0.000 1.136 45 I CA 0.878 62.274 61.300 0.161 0.000 1.425 45 I CB -0.107 37.906 38.000 0.022 0.000 1.079 45 I HN 0.637 8.847 8.210 0.000 0.000 0.425 46 M N -0.069 119.551 119.600 0.032 0.000 2.159 46 M HA -0.211 4.268 4.480 -0.003 0.000 0.263 46 M C 2.077 178.341 176.300 -0.061 0.000 1.063 46 M CA 1.718 57.014 55.300 -0.007 0.000 1.110 46 M CB -0.314 32.271 32.600 -0.024 0.000 1.374 46 M HN 0.125 8.415 8.290 0.000 0.000 0.411 47 K N -0.893 119.400 120.400 -0.178 0.000 2.202 47 K HA -0.004 4.314 4.320 -0.003 0.000 0.201 47 K C 0.495 176.864 176.600 -0.386 0.000 1.051 47 K CA 0.943 56.960 56.287 -0.451 0.000 0.977 47 K CB 0.415 32.321 32.500 -0.989 0.000 0.792 47 K HN 0.295 8.545 8.250 0.000 0.000 0.469 48 Y N -0.462 119.930 120.300 0.153 0.000 2.682 48 Y HA 0.340 4.888 4.550 -0.003 0.000 0.251 48 Y C 1.411 177.383 175.900 0.119 0.000 1.172 48 Y CA -0.783 57.375 58.100 0.096 0.000 1.186 48 Y CB 0.022 38.519 38.460 0.061 0.000 1.216 48 Y HN -0.031 8.249 8.280 0.000 0.000 0.540 49 A N 0.661 123.659 122.820 0.296 0.000 1.883 49 A HA -0.244 4.074 4.320 -0.003 0.000 0.217 49 A C 1.758 179.479 177.584 0.229 0.000 1.186 49 A CA 2.147 54.372 52.037 0.312 0.000 0.624 49 A CB -0.346 18.793 19.000 0.232 0.000 0.822 49 A HN 0.353 8.503 8.150 0.000 0.000 0.444 50 N N 0.068 118.877 118.700 0.181 0.000 2.376 50 N HA 0.188 4.927 4.740 -0.003 0.000 0.249 50 N C -1.029 174.583 175.510 0.170 0.000 1.140 50 N CA 0.023 53.192 53.050 0.197 0.000 0.870 50 N CB -0.049 38.538 38.487 0.167 0.000 1.124 50 N HN 0.245 8.625 8.380 0.000 0.000 0.505 51 S N -0.352 115.360 115.700 0.020 0.000 2.578 51 S HA 0.300 4.768 4.470 -0.003 0.000 0.301 51 S C -0.341 173.867 174.600 -0.653 0.000 1.091 51 S CA -0.639 57.434 58.200 -0.211 0.000 1.032 51 S CB 2.339 65.487 63.200 -0.087 0.000 1.064 51 S HN 0.325 8.635 8.310 0.000 0.000 0.508 52 Q N 0.978 120.122 119.800 -1.093 0.000 2.373 52 Q HA 0.282 4.621 4.340 -0.003 0.000 0.255 52 Q C -1.118 174.553 176.000 -0.548 0.000 0.980 52 Q CA 0.164 55.284 55.803 -1.138 0.000 0.882 52 Q CB 0.403 28.535 28.738 -1.010 0.000 1.249 52 Q HN 0.385 8.655 8.270 0.000 0.000 0.438 53 K N 0.915 121.054 120.400 -0.435 0.000 2.340 53 K HA 0.848 5.167 4.320 -0.003 0.000 0.244 53 K C -1.602 174.867 176.600 -0.217 0.000 0.973 53 K CA -0.525 55.581 56.287 -0.301 0.000 0.828 53 K CB 2.268 34.581 32.500 -0.312 0.000 1.226 53 K HN 0.626 8.876 8.250 0.000 0.000 0.437 54 A N 0.902 123.628 122.820 -0.157 0.000 2.587 54 A HA 0.552 4.871 4.320 -0.003 0.000 0.293 54 A C -2.050 175.549 177.584 0.025 0.000 1.087 54 A CA -0.751 51.186 52.037 -0.167 0.000 0.692 54 A CB 1.088 19.843 19.000 -0.409 0.000 1.291 54 A HN 0.708 8.858 8.150 0.000 0.000 0.407 55 W N 2.120 123.299 121.300 -0.201 0.000 2.478 55 W HA 0.551 5.210 4.660 -0.002 0.000 0.318 55 W C -1.184 175.252 176.519 -0.138 0.000 1.062 55 W CA -0.242 57.024 57.345 -0.131 0.000 1.210 55 W CB 1.362 30.749 29.460 -0.121 0.000 1.325 55 W HN 0.783 8.963 8.180 0.000 0.000 0.496 56 Q N 4.501 124.057 119.800 -0.407 0.000 2.394 56 Q HA 0.401 4.740 4.340 -0.003 0.000 0.273 56 Q C -0.784 174.909 176.000 -0.511 0.000 1.089 56 Q CA -0.989 54.583 55.803 -0.385 0.000 0.812 56 Q CB 3.707 32.305 28.738 -0.234 0.000 1.353 56 Q HN 0.477 8.747 8.270 0.000 0.000 0.438 57 R N 1.760 122.029 120.500 -0.384 0.000 2.540 57 R HA 0.515 4.854 4.340 -0.003 0.000 0.287 57 R C -1.070 174.998 176.300 -0.386 0.000 0.980 57 R CA -0.413 55.361 56.100 -0.542 0.000 0.966 57 R CB 0.741 30.753 30.300 -0.481 0.000 1.106 57 R HN 0.573 8.843 8.270 0.000 0.000 0.480 58 L N 6.073 127.048 121.223 -0.414 0.000 2.435 58 L HA 0.397 4.735 4.340 -0.003 0.000 0.253 58 L C -1.993 174.747 176.870 -0.217 0.000 1.087 58 L CA -2.004 52.685 54.840 -0.252 0.000 0.950 58 L CB 1.325 43.261 42.059 -0.205 0.000 1.304 58 L HN 0.497 8.727 8.230 0.000 0.000 0.453 59 P HA 0.007 4.427 4.420 0.000 0.000 0.271 59 P C -0.490 176.754 177.300 -0.094 0.000 1.216 59 P CA -0.261 62.760 63.100 -0.130 0.000 0.776 59 P CB 0.941 32.578 31.700 -0.104 0.000 0.881 60 D N 1.906 122.260 120.400 -0.077 0.000 2.451 60 D HA 0.202 4.840 4.640 -0.003 0.000 0.254 60 D C 1.506 177.780 176.300 -0.045 0.000 1.204 60 D CA 1.744 55.711 54.000 -0.055 0.000 0.896 60 D CB -0.538 40.236 40.800 -0.044 0.000 1.136 60 D HN 0.696 9.066 8.370 0.000 0.000 0.499 61 G N 3.110 111.886 108.800 -0.040 0.000 2.143 61 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.248 61 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.248 61 G C 0.314 175.195 174.900 -0.032 0.000 0.991 61 G CA 0.496 45.577 45.100 -0.032 0.000 0.689 61 G HN 0.592 8.882 8.290 0.000 0.000 0.522 62 K N -0.466 119.909 120.400 -0.041 0.000 2.395 62 K HA 0.519 4.838 4.320 -0.003 0.000 0.245 62 K C -0.295 176.279 176.600 -0.044 0.000 1.017 62 K CA -1.092 55.172 56.287 -0.040 0.000 0.852 62 K CB 1.339 33.812 32.500 -0.045 0.000 1.311 62 K HN 0.035 8.285 8.250 0.000 0.000 0.452 63 E N 1.948 122.125 120.200 -0.038 0.000 2.383 63 E HA 0.144 4.492 4.350 -0.003 0.000 0.264 63 E C -2.326 174.243 176.600 -0.052 0.000 1.050 63 E CA -1.796 54.583 56.400 -0.036 0.000 0.896 63 E CB 0.120 29.805 29.700 -0.023 0.000 0.982 63 E HN 0.244 8.604 8.360 0.000 0.000 0.424 64 P HA -0.033 4.387 4.420 0.000 0.000 0.264 64 P C -0.523 176.733 177.300 -0.073 0.000 1.179 64 P CA 0.510 63.563 63.100 -0.079 0.000 0.763 64 P CB 0.343 32.010 31.700 -0.055 0.000 0.806 65 L N 2.844 124.000 121.223 -0.112 0.000 2.265 65 L HA 0.274 4.612 4.340 -0.003 0.000 0.289 65 L C 0.494 177.277 176.870 -0.146 0.000 1.033 65 L CA -0.342 54.434 54.840 -0.107 0.000 0.814 65 L CB 0.975 42.969 42.059 -0.109 0.000 1.203 65 L HN 0.256 8.486 8.230 0.000 0.000 0.423 66 T N 4.667 119.140 114.554 -0.134 0.000 2.737 66 T HA 0.281 4.630 4.350 -0.003 0.000 0.296 66 T C 1.257 175.817 174.700 -0.235 0.000 0.922 66 T CA -0.176 61.797 62.100 -0.212 0.000 1.079 66 T CB 0.931 69.648 68.868 -0.251 0.000 0.892 66 T HN 0.456 8.696 8.240 0.000 0.000 0.514 67 L N 3.705 124.754 121.223 -0.290 0.000 2.316 67 L HA 0.426 4.764 4.340 -0.003 0.000 0.207 67 L C 0.526 177.168 176.870 -0.380 0.000 1.070 67 L CA 0.154 54.736 54.840 -0.430 0.000 0.820 67 L CB 0.425 42.056 42.059 -0.714 0.000 0.992 67 L HN 0.376 8.606 8.230 0.000 0.000 0.466 68 V N 0.275 120.037 119.914 -0.253 0.000 3.023 68 V HA 0.470 4.589 4.120 -0.003 0.000 0.294 68 V C -1.514 174.479 176.094 -0.168 0.000 1.324 68 V CA -0.758 61.445 62.300 -0.162 0.000 0.979 68 V CB 2.363 34.134 31.823 -0.087 0.000 1.093 68 V HN -0.123 8.067 8.190 0.000 0.000 0.434 69 V N 2.263 122.081 119.914 -0.159 0.000 2.962 69 V HA 0.901 5.019 4.120 -0.003 0.000 0.313 69 V C 0.139 176.179 176.094 -0.090 0.000 1.099 69 V CA -0.014 62.177 62.300 -0.182 0.000 0.971 69 V CB 1.766 33.447 31.823 -0.238 0.000 1.028 69 V HN 1.238 9.428 8.190 0.000 0.000 0.430 70 T N 0.822 115.321 114.554 -0.092 0.000 2.813 70 T HA 0.550 4.898 4.350 -0.003 0.000 0.297 70 T C -0.226 174.558 174.700 0.140 0.000 1.036 70 T CA -0.378 61.707 62.100 -0.026 0.000 1.044 70 T CB 1.111 69.903 68.868 -0.127 0.000 0.993 70 T HN 0.835 9.075 8.240 0.000 0.000 0.535 71 Q N 0.231 120.119 119.800 0.147 0.000 2.359 71 Q HA 0.445 4.784 4.340 -0.003 0.000 0.275 71 Q C -0.120 175.845 176.000 -0.059 0.000 1.082 71 Q CA -0.850 55.033 55.803 0.133 0.000 0.849 71 Q CB 2.202 30.954 28.738 0.023 0.000 1.377 71 Q HN 0.663 8.933 8.270 0.000 0.000 0.452 72 R N 1.101 121.351 120.500 -0.418 0.000 2.643 72 R HA 0.261 4.599 4.340 -0.003 0.000 0.270 72 R C -1.888 174.230 176.300 -0.304 0.000 1.061 72 R CA -1.146 54.520 56.100 -0.723 0.000 1.107 72 R CB -0.129 29.758 30.300 -0.687 0.000 0.999 72 R HN 0.299 8.569 8.270 0.000 0.000 0.460 73 P HA 0.083 4.503 4.420 0.000 0.000 0.281 73 P C -0.259 176.934 177.300 -0.179 0.000 1.252 73 P CA -0.160 62.775 63.100 -0.276 0.000 0.778 73 P CB 0.396 32.030 31.700 -0.111 0.000 0.895 74 F N 0.326 120.249 119.950 -0.046 0.000 2.502 74 F HA -0.092 4.433 4.527 -0.003 0.000 0.298 74 F C 2.233 177.986 175.800 -0.077 0.000 1.111 74 F CA 1.362 59.289 58.000 -0.122 0.000 1.445 74 F CB -1.448 37.485 39.000 -0.112 0.000 1.081 74 F HN 0.272 8.572 8.300 0.000 0.000 0.558 75 T N -2.406 112.266 114.554 0.197 0.000 3.085 75 T HA 0.030 4.379 4.350 -0.003 0.000 0.263 75 T C 1.082 175.944 174.700 0.270 0.000 1.127 75 T CA 0.106 62.351 62.100 0.242 0.000 1.103 75 T CB -0.104 68.862 68.868 0.163 0.000 0.921 75 T HN -0.190 8.050 8.240 0.000 0.000 0.510 76 R N 2.467 123.089 120.500 0.204 0.000 2.410 76 R HA 0.437 4.776 4.340 -0.003 0.000 0.288 76 R C -2.865 173.608 176.300 0.288 0.000 1.051 76 R CA -3.098 53.108 56.100 0.176 0.000 1.021 76 R CB 0.044 30.395 30.300 0.085 0.000 1.032 76 R HN 0.189 8.459 8.270 0.000 0.000 0.481 77 P HA 0.014 4.434 4.420 0.000 0.000 0.265 77 P C -0.531 176.860 177.300 0.151 0.000 1.193 77 P CA 0.300 63.494 63.100 0.157 0.000 0.765 77 P CB 0.664 32.395 31.700 0.052 0.000 0.823 78 S N 0.637 116.434 115.700 0.161 0.000 2.596 78 S HA 0.635 5.103 4.470 -0.003 0.000 0.270 78 S C -1.410 173.214 174.600 0.040 0.000 1.155 78 S CA -0.909 57.343 58.200 0.086 0.000 0.827 78 S CB 2.077 65.326 63.200 0.081 0.000 1.130 78 S HN 0.521 8.831 8.310 0.000 0.000 0.467 79 E N 0.335 120.517 120.200 -0.029 0.000 2.274 79 E HA 0.612 4.961 4.350 -0.003 0.000 0.269 79 E C -1.792 174.680 176.600 -0.213 0.000 0.891 79 E CA -1.022 55.306 56.400 -0.121 0.000 0.784 79 E CB 2.082 31.702 29.700 -0.133 0.000 1.225 79 E HN 0.682 9.042 8.360 0.000 0.000 0.412 80 V N 4.726 124.495 119.914 -0.242 0.000 2.555 80 V HA 0.465 4.584 4.120 -0.003 0.000 0.302 80 V C -1.342 174.562 176.094 -0.316 0.000 1.038 80 V CA -0.417 61.755 62.300 -0.213 0.000 0.887 80 V CB 1.621 33.395 31.823 -0.082 0.000 0.991 80 V HN 0.810 9.000 8.190 0.000 0.000 0.434 81 H N 6.433 125.518 119.070 0.024 0.000 2.457 81 H HA 0.636 5.190 4.556 -0.002 0.000 0.335 81 H C -0.611 174.751 175.328 0.057 0.000 1.115 81 H CA -0.628 55.441 56.048 0.036 0.000 1.219 81 H CB 1.834 31.609 29.762 0.021 0.000 1.471 81 H HN 0.693 8.973 8.280 0.000 0.000 0.491 82 M N 2.300 122.038 119.600 0.229 0.000 2.134 82 M HA 0.330 4.809 4.480 -0.003 0.000 0.249 82 M C 0.345 176.814 176.300 0.282 0.000 0.955 82 M CA 0.315 55.733 55.300 0.197 0.000 1.037 82 M CB 0.463 33.139 32.600 0.126 0.000 2.110 82 M HN 0.879 9.169 8.290 0.000 0.000 0.449 83 G N 4.562 113.472 108.800 0.184 0.000 2.596 83 G HA2 -0.386 3.572 3.960 -0.003 0.000 0.304 83 G HA3 -0.386 3.572 3.960 -0.003 0.000 0.304 83 G C 0.413 175.348 174.900 0.058 0.000 1.189 83 G CA 0.660 45.843 45.100 0.139 0.000 0.986 83 G HN 1.087 9.377 8.290 0.000 0.000 0.548 84 K N 0.378 120.733 120.400 -0.075 0.000 2.444 84 K HA 0.415 4.734 4.320 -0.003 0.000 0.193 84 K C 0.119 176.495 176.600 -0.374 0.000 1.024 84 K CA 0.094 56.220 56.287 -0.268 0.000 1.077 84 K CB 0.014 32.276 32.500 -0.396 0.000 0.833 84 K HN 0.271 8.521 8.250 0.000 0.000 0.517 85 F N 1.280 121.244 119.950 0.024 0.000 2.404 85 F HA 0.330 4.855 4.527 -0.003 0.000 0.339 85 F C 0.134 175.940 175.800 0.011 0.000 1.105 85 F CA -0.692 57.300 58.000 -0.014 0.000 1.087 85 F CB 2.013 41.026 39.000 0.021 0.000 1.143 85 F HN -0.219 8.081 8.300 0.000 0.000 0.491 86 T N 4.187 118.797 114.554 0.094 0.000 2.881 86 T HA 0.511 4.860 4.350 -0.003 0.000 0.290 86 T C -1.484 173.157 174.700 -0.098 0.000 1.000 86 T CA -0.475 61.635 62.100 0.017 0.000 0.978 86 T CB 1.506 70.416 68.868 0.069 0.000 0.997 86 T HN 0.276 8.516 8.240 0.000 0.000 0.443 87 L N 3.582 124.731 121.223 -0.123 0.000 2.325 87 L HA 0.553 4.892 4.340 -0.003 0.000 0.281 87 L C -0.535 176.275 176.870 -0.099 0.000 1.004 87 L CA -0.391 54.377 54.840 -0.121 0.000 0.823 87 L CB 1.095 43.101 42.059 -0.088 0.000 1.236 87 L HN 0.476 8.706 8.230 0.000 0.000 0.415 88 K N 3.091 123.446 120.400 -0.076 0.000 2.265 88 K HA 0.309 4.627 4.320 -0.003 0.000 0.267 88 K C -1.178 175.449 176.600 0.044 0.000 0.994 88 K CA -0.741 55.527 56.287 -0.033 0.000 0.860 88 K CB 1.024 33.493 32.500 -0.052 0.000 1.099 88 K HN 0.524 8.774 8.250 0.000 0.000 0.448 89 H N 2.157 121.220 119.070 -0.010 0.000 2.690 89 H HA 0.127 4.682 4.556 -0.001 0.000 0.289 89 H C -1.096 174.282 175.328 0.084 0.000 1.089 89 H CA -0.296 55.782 56.048 0.051 0.000 1.299 89 H CB 0.544 30.326 29.762 0.033 0.000 1.405 89 H HN 0.389 8.669 8.280 0.000 0.000 0.463 90 D N 7.202 127.477 120.400 -0.207 0.000 2.517 90 D HA 0.157 4.796 4.640 -0.003 0.000 0.301 90 D C -1.906 174.257 176.300 -0.229 0.000 1.202 90 D CA -2.268 51.623 54.000 -0.183 0.000 0.910 90 D CB 1.160 41.904 40.800 -0.094 0.000 1.021 90 D HN 0.427 8.797 8.370 0.000 0.000 0.499 91 P HA -0.105 4.315 4.420 0.000 0.000 0.221 91 P C 1.530 178.757 177.300 -0.122 0.000 1.150 91 P CA 0.450 63.462 63.100 -0.146 0.000 0.800 91 P CB 0.413 32.117 31.700 0.007 0.000 0.787 92 S N -0.045 115.599 115.700 -0.095 0.000 2.420 92 S HA -0.168 4.301 4.470 -0.003 0.000 0.237 92 S C 1.505 176.047 174.600 -0.097 0.000 1.023 92 S CA 1.329 59.485 58.200 -0.073 0.000 0.991 92 S CB -0.638 62.531 63.200 -0.053 0.000 0.792 92 S HN 0.262 8.572 8.310 0.000 0.000 0.488 93 E N -0.205 119.916 120.200 -0.131 0.000 2.538 93 E HA 0.455 4.803 4.350 -0.003 0.000 0.207 93 E C 0.402 176.869 176.600 -0.222 0.000 1.002 93 E CA 0.303 56.619 56.400 -0.139 0.000 0.952 93 E CB 0.612 30.245 29.700 -0.111 0.000 1.031 93 E HN 0.456 8.816 8.360 0.000 0.000 0.476 94 A N 1.599 124.215 122.820 -0.340 0.000 2.560 94 A HA -0.219 4.099 4.320 -0.003 0.000 0.299 94 A C 0.050 177.195 177.584 -0.732 0.000 1.484 94 A CA 1.148 52.773 52.037 -0.686 0.000 0.749 94 A CB -1.457 17.258 19.000 -0.475 0.000 1.072 94 A HN 0.289 8.439 8.150 0.000 0.000 0.426 95 M N -0.511 118.825 119.600 -0.440 0.000 2.378 95 M HA 0.787 5.266 4.480 -0.003 0.000 0.289 95 M C -1.426 174.965 176.300 0.152 0.000 1.136 95 M CA -1.123 54.104 55.300 -0.122 0.000 0.917 95 M CB 1.791 34.319 32.600 -0.121 0.000 1.669 95 M HN 0.814 9.104 8.290 0.000 0.000 0.461 96 L N 3.839 125.191 121.223 0.215 0.000 2.305 96 L HA 0.630 4.969 4.340 -0.003 0.000 0.284 96 L C -1.103 175.753 176.870 -0.024 0.000 1.013 96 L CA 0.145 55.074 54.840 0.147 0.000 0.819 96 L CB 1.625 43.789 42.059 0.175 0.000 1.227 96 L HN 0.857 9.087 8.230 0.000 0.000 0.417 97 Q N 3.621 123.378 119.800 -0.072 0.000 2.316 97 Q HA 0.659 4.998 4.340 -0.003 0.000 0.264 97 Q C -1.720 174.147 176.000 -0.220 0.000 0.987 97 Q CA -0.757 54.952 55.803 -0.156 0.000 0.852 97 Q CB 1.911 30.573 28.738 -0.127 0.000 1.287 97 Q HN 0.587 8.857 8.270 0.000 0.000 0.448 98 V N 3.865 123.563 119.914 -0.360 0.000 2.513 98 V HA 0.410 4.529 4.120 -0.003 0.000 0.299 98 V C -0.597 175.223 176.094 -0.458 0.000 1.035 98 V CA -0.633 61.350 62.300 -0.527 0.000 0.889 98 V CB 1.757 32.934 31.823 -1.077 0.000 0.988 98 V HN 0.826 9.016 8.190 0.000 0.000 0.440 99 Q N 3.994 123.588 119.800 -0.345 0.000 2.356 99 Q HA 0.689 5.027 4.340 -0.003 0.000 0.270 99 Q C -1.281 174.562 176.000 -0.261 0.000 1.058 99 Q CA -0.505 55.142 55.803 -0.260 0.000 0.802 99 Q CB 2.882 31.530 28.738 -0.150 0.000 1.303 99 Q HN 0.670 8.940 8.270 0.000 0.000 0.444 100 M N 2.110 121.546 119.600 -0.273 0.000 2.190 100 M HA 0.361 4.839 4.480 -0.003 0.000 0.312 100 M C -0.451 175.707 176.300 -0.236 0.000 0.990 100 M CA -0.657 54.446 55.300 -0.328 0.000 0.927 100 M CB 1.915 34.312 32.600 -0.338 0.000 1.571 100 M HN 0.621 8.911 8.290 0.000 0.000 0.427 101 T N -2.151 112.268 114.554 -0.225 0.000 2.934 101 T HA 0.391 4.739 4.350 -0.003 0.000 0.283 101 T C 0.166 174.784 174.700 -0.137 0.000 1.005 101 T CA -0.623 61.389 62.100 -0.147 0.000 1.041 101 T CB 1.273 70.070 68.868 -0.120 0.000 1.042 101 T HN 0.796 9.036 8.240 0.000 0.000 0.505 102 D N 0.233 120.578 120.400 -0.091 0.000 2.737 102 D HA -0.150 4.488 4.640 -0.003 0.000 0.238 102 D C -0.381 175.879 176.300 -0.066 0.000 1.157 102 D CA 0.238 54.197 54.000 -0.068 0.000 0.694 102 D CB -1.505 39.255 40.800 -0.066 0.000 1.021 102 D HN 0.669 9.039 8.370 0.000 0.000 0.420 103 L N 0.652 121.840 121.223 -0.058 0.000 2.514 103 L HA 0.025 4.363 4.340 -0.003 0.000 0.280 103 L C 1.298 178.161 176.870 -0.012 0.000 1.223 103 L CA 0.460 55.277 54.840 -0.039 0.000 0.864 103 L CB 0.357 42.405 42.059 -0.018 0.000 1.118 103 L HN 0.161 8.391 8.230 0.000 0.000 0.494 104 Q N 1.635 121.437 119.800 0.004 0.000 2.351 104 Q HA 0.253 4.592 4.340 -0.003 0.000 0.273 104 Q C 0.939 176.962 176.000 0.038 0.000 1.077 104 Q CA -0.685 55.129 55.803 0.018 0.000 0.843 104 Q CB 1.964 30.713 28.738 0.018 0.000 1.367 104 Q HN 0.407 8.677 8.270 0.000 0.000 0.449 105 V N 0.890 120.826 119.914 0.036 0.000 2.392 105 V HA -0.254 3.864 4.120 -0.003 0.000 0.249 105 V C 2.125 178.252 176.094 0.055 0.000 1.059 105 V CA 2.640 64.966 62.300 0.044 0.000 1.051 105 V CB -1.011 30.833 31.823 0.034 0.000 0.658 105 V HN 0.952 9.142 8.190 0.000 0.000 0.455 106 T N -2.834 111.751 114.554 0.052 0.000 3.051 106 T HA -0.154 4.195 4.350 -0.003 0.000 0.269 106 T C 1.287 176.042 174.700 0.091 0.000 1.127 106 T CA 1.164 63.299 62.100 0.059 0.000 1.107 106 T CB -0.414 68.483 68.868 0.048 0.000 0.898 106 T HN 0.442 8.682 8.240 0.000 0.000 0.517 107 D N 1.733 122.202 120.400 0.114 0.000 2.312 107 D HA 0.052 4.691 4.640 -0.003 0.000 0.211 107 D C 0.597 177.053 176.300 0.259 0.000 0.964 107 D CA 0.284 54.404 54.000 0.199 0.000 0.877 107 D CB -0.258 40.637 40.800 0.158 0.000 0.924 107 D HN 0.371 8.741 8.370 0.000 0.000 0.515 108 S N 0.255 116.055 115.700 0.167 0.000 2.563 108 S HA 0.387 4.856 4.470 -0.003 0.000 0.294 108 S C 0.773 175.442 174.600 0.114 0.000 1.279 108 S CA 0.384 58.678 58.200 0.157 0.000 1.069 108 S CB 0.965 64.224 63.200 0.098 0.000 0.828 108 S HN 0.446 8.756 8.310 0.000 0.000 0.497 109 G N 1.179 110.045 108.800 0.111 0.000 2.327 109 G HA2 0.357 4.316 3.960 -0.003 0.000 0.291 109 G HA3 0.357 4.316 3.960 -0.003 0.000 0.291 109 G C -2.116 172.708 174.900 -0.127 0.000 1.290 109 G CA -0.995 44.056 45.100 -0.082 0.000 0.857 109 G HN 0.622 8.912 8.290 0.000 0.000 0.520 110 L N 0.156 121.200 121.223 -0.299 0.000 2.295 110 L HA 0.891 5.230 4.340 -0.003 0.000 0.285 110 L C -1.208 175.356 176.870 -0.509 0.000 1.035 110 L CA -0.887 53.820 54.840 -0.221 0.000 0.806 110 L CB 0.864 42.837 42.059 -0.143 0.000 1.214 110 L HN 0.580 8.810 8.230 0.000 0.000 0.426 111 Y N 3.680 123.834 120.300 -0.244 0.000 2.609 111 Y HA 0.786 5.335 4.550 -0.002 0.000 0.342 111 Y C -0.381 175.207 175.900 -0.520 0.000 1.058 111 Y CA -0.936 56.824 58.100 -0.567 0.000 1.055 111 Y CB 1.839 39.747 38.460 -0.919 0.000 1.292 111 Y HN 0.585 8.865 8.280 0.000 0.000 0.476 112 R N -0.410 119.791 120.500 -0.498 0.000 2.710 112 R HA 0.830 5.168 4.340 -0.003 0.000 0.270 112 R C -2.019 174.249 176.300 -0.054 0.000 1.021 112 R CA -0.749 55.244 56.100 -0.179 0.000 0.889 112 R CB 0.918 31.176 30.300 -0.069 0.000 1.243 112 R HN 0.609 8.879 8.270 0.000 0.000 0.464 113 c N 1.796 120.558 118.600 0.270 0.000 2.401 113 c HA 0.752 5.321 4.570 -0.003 0.000 0.365 113 c C 0.391 174.542 174.090 0.102 0.000 1.250 113 c CA -0.325 56.174 56.329 0.284 0.000 2.131 113 c CB 0.647 43.322 42.510 0.274 0.000 2.445 113 c HN 0.599 8.829 8.230 0.000 0.000 0.550 114 V N 1.780 121.707 119.914 0.022 0.000 3.114 114 V HA 0.622 4.741 4.120 -0.003 0.000 0.308 114 V C -0.745 175.242 176.094 -0.178 0.000 1.168 114 V CA -0.824 61.436 62.300 -0.066 0.000 1.015 114 V CB 1.484 33.283 31.823 -0.040 0.000 1.050 114 V HN 0.596 8.786 8.190 0.000 0.000 0.433 115 I N 3.032 123.400 120.570 -0.337 0.000 2.517 115 I HA 0.249 4.417 4.170 -0.003 0.000 0.285 115 I C -0.513 175.325 176.117 -0.466 0.000 1.106 115 I CA 0.232 61.214 61.300 -0.530 0.000 1.402 115 I CB 0.097 37.571 38.000 -0.878 0.000 1.399 115 I HN 0.876 9.086 8.210 0.000 0.000 0.535 116 Y N 7.589 127.592 120.300 -0.496 0.000 2.369 116 Y HA 0.345 4.893 4.550 -0.003 0.000 0.337 116 Y C 0.251 176.012 175.900 -0.232 0.000 0.961 116 Y CA -0.555 57.353 58.100 -0.320 0.000 1.186 116 Y CB 0.428 38.748 38.460 -0.233 0.000 1.139 116 Y HN 0.631 8.911 8.280 0.000 0.000 0.494 117 H N 5.297 124.088 119.070 -0.465 0.000 2.806 117 H HA 0.340 4.895 4.556 -0.002 0.000 0.218 117 H C -3.198 171.909 175.328 -0.368 0.000 1.392 117 H CA -2.259 53.575 56.048 -0.357 0.000 1.358 117 H CB 0.299 29.952 29.762 -0.181 0.000 1.944 117 H HN 0.340 8.620 8.280 0.000 0.000 0.530 118 P HA 0.095 4.515 4.420 0.000 0.000 0.272 118 P C -1.556 175.636 177.300 -0.180 0.000 1.223 118 P CA -1.141 61.783 63.100 -0.293 0.000 0.784 118 P CB 1.393 32.878 31.700 -0.359 0.000 0.923 119 P HA 0.080 4.500 4.420 0.000 0.000 0.253 119 P C -0.232 176.978 177.300 -0.151 0.000 1.260 119 P CA 0.024 63.047 63.100 -0.128 0.000 0.800 119 P CB -0.066 31.582 31.700 -0.088 0.000 1.162 120 N N 1.302 119.861 118.700 -0.234 0.000 2.416 120 N HA 0.024 4.763 4.740 -0.003 0.000 0.246 120 N C -0.135 175.267 175.510 -0.180 0.000 1.260 120 N CA -0.204 52.652 53.050 -0.322 0.000 0.897 120 N CB 0.181 38.225 38.487 -0.738 0.000 1.110 120 N HN 0.019 8.399 8.380 0.000 0.000 0.439 121 D N 1.720 122.065 120.400 -0.092 0.000 2.455 121 D HA 0.068 4.707 4.640 -0.003 0.000 0.241 121 D C -2.107 174.306 176.300 0.189 0.000 1.138 121 D CA -0.715 53.298 54.000 0.023 0.000 0.877 121 D CB 0.095 40.904 40.800 0.015 0.000 1.187 121 D HN 0.277 8.647 8.370 0.000 0.000 0.451 122 P HA 0.006 4.426 4.420 0.000 0.000 0.269 122 P C -0.477 176.852 177.300 0.048 0.000 1.209 122 P CA -0.283 62.864 63.100 0.079 0.000 0.776 122 P CB 0.592 32.320 31.700 0.046 0.000 0.876 123 V N 3.839 123.696 119.914 -0.095 0.000 2.383 123 V HA 0.108 4.227 4.120 -0.003 0.000 0.275 123 V C 0.322 176.361 176.094 -0.091 0.000 1.036 123 V CA -0.597 61.657 62.300 -0.077 0.000 0.889 123 V CB 1.382 33.102 31.823 -0.170 0.000 0.985 123 V HN 0.245 8.435 8.190 0.000 0.000 0.459 124 V N 7.151 127.059 119.914 -0.010 0.000 2.470 124 V HA 0.223 4.341 4.120 -0.003 0.000 0.276 124 V C 0.328 176.455 176.094 0.056 0.000 1.040 124 V CA -0.088 62.224 62.300 0.021 0.000 1.008 124 V CB 0.703 32.550 31.823 0.041 0.000 0.990 124 V HN 0.596 8.786 8.190 0.000 0.000 0.477 125 L N 5.606 126.879 121.223 0.083 0.000 2.421 125 L HA 0.529 4.867 4.340 -0.003 0.000 0.263 125 L C 0.575 177.623 176.870 0.297 0.000 1.122 125 L CA -0.103 54.840 54.840 0.172 0.000 0.804 125 L CB 0.442 42.599 42.059 0.163 0.000 1.150 125 L HN 0.672 8.902 8.230 0.000 0.000 0.457 126 F N 0.279 120.306 119.950 0.128 0.000 2.183 126 F HA -0.324 4.201 4.527 -0.003 0.000 0.318 126 F C -0.096 175.840 175.800 0.227 0.000 0.958 126 F CA 1.444 59.533 58.000 0.149 0.000 0.912 126 F CB -0.534 38.494 39.000 0.046 0.000 4.135 126 F HN 0.802 9.102 8.300 0.000 0.000 0.137 127 H N -0.800 118.117 119.070 -0.254 0.000 2.980 127 H HA 0.578 5.132 4.556 -0.003 0.000 0.367 127 H C -3.083 172.238 175.328 -0.012 0.000 1.206 127 H CA -2.077 53.863 56.048 -0.181 0.000 1.126 127 H CB 0.848 30.429 29.762 -0.301 0.000 1.838 127 H HN 0.180 8.460 8.280 0.000 0.000 0.552 128 P HA 0.036 4.456 4.420 0.000 0.000 0.267 128 P C -0.307 177.051 177.300 0.097 0.000 1.200 128 P CA -0.262 62.876 63.100 0.063 0.000 0.772 128 P CB 0.647 32.376 31.700 0.047 0.000 0.855 129 V N 3.957 123.942 119.914 0.118 0.000 2.357 129 V HA 0.332 4.450 4.120 -0.003 0.000 0.284 129 V C 0.406 176.624 176.094 0.207 0.000 1.018 129 V CA -0.546 61.858 62.300 0.174 0.000 0.841 129 V CB 1.132 33.020 31.823 0.107 0.000 0.991 129 V HN 0.369 8.559 8.190 0.000 0.000 0.437 130 R N 4.733 125.379 120.500 0.243 0.000 2.235 130 R HA 0.434 4.772 4.340 -0.003 0.000 0.338 130 R C -0.978 175.480 176.300 0.263 0.000 1.087 130 R CA -0.403 55.819 56.100 0.203 0.000 0.948 130 R CB 0.442 30.833 30.300 0.152 0.000 1.099 130 R HN 0.607 8.877 8.270 0.000 0.000 0.483 131 L N 5.454 126.846 121.223 0.282 0.000 2.281 131 L HA 0.418 4.756 4.340 -0.003 0.000 0.285 131 L C -1.181 175.814 176.870 0.209 0.000 1.074 131 L CA -0.153 54.851 54.840 0.273 0.000 0.817 131 L CB 1.400 43.645 42.059 0.310 0.000 1.168 131 L HN 0.426 8.656 8.230 0.000 0.000 0.434 132 V N 6.411 126.431 119.914 0.175 0.000 2.376 132 V HA 0.435 4.553 4.120 -0.003 0.000 0.287 132 V C -0.339 175.819 176.094 0.107 0.000 1.015 132 V CA -0.653 61.722 62.300 0.124 0.000 0.834 132 V CB 1.547 33.431 31.823 0.101 0.000 1.001 132 V HN 0.520 8.710 8.190 0.000 0.000 0.428 133 V N 4.691 124.661 119.914 0.093 0.000 2.398 133 V HA 0.689 4.808 4.120 -0.003 0.000 0.286 133 V C 0.513 176.640 176.094 0.055 0.000 1.026 133 V CA -0.223 62.121 62.300 0.073 0.000 0.868 133 V CB 1.899 33.763 31.823 0.069 0.000 0.982 133 V HN 0.995 9.185 8.190 0.000 0.000 0.443 134 T N 0.000 114.581 114.554 0.044 0.000 3.816 134 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 134 T CA 0.000 62.121 62.100 0.034 0.000 1.349 134 T CB 0.000 68.887 68.868 0.032 0.000 0.612 134 T HN 0.000 8.240 8.240 0.000 0.000 0.658