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 3guf_1_A DATA FIRST_RESID 40 DATA SEQUENCE AQWVPRVDIK EEVNHFVLYA DLPGIDPSQI EVQMDKGILS IRGERKSESS DATA SEQUENCE TETERFSRIE RRYGSFHRRF ALPDSADADG ITAAGRNGVL EIRIPKR 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 40 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 40 A C 0.000 177.638 177.584 0.089 0.000 1.274 40 A CA 0.000 52.089 52.037 0.087 0.000 0.836 40 A CB 0.000 19.016 19.000 0.027 0.000 0.831 41 Q N 1.797 121.693 119.800 0.160 0.000 2.342 41 Q HA 0.173 4.518 4.340 0.008 0.000 0.261 41 Q C 0.338 176.482 176.000 0.240 0.000 0.841 41 Q CA -0.052 55.833 55.803 0.138 0.000 0.969 41 Q CB 0.605 29.380 28.738 0.061 0.000 1.136 41 Q HN 1.125 9.395 8.270 -0.000 0.000 0.528 42 W N 0.961 122.287 121.300 0.043 0.000 2.647 42 W HA 0.688 5.355 4.660 0.012 0.000 0.353 42 W C -1.325 175.248 176.519 0.090 0.000 1.080 42 W CA -1.386 55.990 57.345 0.053 0.000 1.208 42 W CB 0.897 30.388 29.460 0.051 0.000 1.396 42 W HN -0.220 7.960 8.180 -0.000 0.000 0.573 43 V N 3.804 123.697 119.914 -0.034 0.000 2.257 43 V HA 0.203 4.328 4.120 0.008 0.000 0.269 43 V C -1.925 173.926 176.094 -0.406 0.000 1.040 43 V CA -1.737 60.431 62.300 -0.221 0.000 0.813 43 V CB 0.211 31.999 31.823 -0.057 0.000 1.065 43 V HN 0.285 8.475 8.190 -0.000 0.000 0.457 44 P HA 0.150 4.570 4.420 -0.000 0.000 0.267 44 P C -0.111 176.998 177.300 -0.319 0.000 1.200 44 P CA -0.164 62.435 63.100 -0.836 0.000 0.772 44 P CB 0.516 31.515 31.700 -1.168 0.000 0.855 45 R N 1.437 121.841 120.500 -0.159 0.000 2.389 45 R HA 0.383 4.728 4.340 0.008 0.000 0.295 45 R C -0.546 175.737 176.300 -0.029 0.000 1.075 45 R CA -0.492 55.579 56.100 -0.048 0.000 1.005 45 R CB -0.007 30.288 30.300 -0.009 0.000 0.987 45 R HN 0.237 8.507 8.270 -0.000 0.000 0.452 46 V N 3.678 123.596 119.914 0.007 0.000 2.531 46 V HA 0.221 4.346 4.120 0.008 0.000 0.301 46 V C -0.507 175.562 176.094 -0.042 0.000 1.034 46 V CA -0.949 61.343 62.300 -0.012 0.000 0.865 46 V CB 2.358 34.185 31.823 0.006 0.000 0.995 46 V HN 0.587 8.777 8.190 -0.000 0.000 0.424 47 D N 4.495 124.907 120.400 0.020 0.000 2.177 47 D HA 0.600 5.245 4.640 0.008 0.000 0.247 47 D C -0.436 175.871 176.300 0.010 0.000 1.063 47 D CA -0.030 53.997 54.000 0.045 0.000 0.867 47 D CB 2.268 43.151 40.800 0.139 0.000 1.168 47 D HN 0.326 8.696 8.370 -0.000 0.000 0.445 48 I N 1.415 121.947 120.570 -0.063 0.000 2.418 48 I HA 0.269 4.444 4.170 0.008 0.000 0.287 48 I C 0.061 176.194 176.117 0.025 0.000 1.008 48 I CA -0.796 60.451 61.300 -0.088 0.000 1.104 48 I CB 1.892 39.753 38.000 -0.232 0.000 1.264 48 I HN -0.032 8.178 8.210 -0.000 0.000 0.438 49 K N 5.738 126.182 120.400 0.074 0.000 2.221 49 K HA 0.396 4.721 4.320 0.008 0.000 0.258 49 K C -0.789 175.843 176.600 0.054 0.000 0.944 49 K CA -0.554 55.777 56.287 0.073 0.000 0.823 49 K CB 2.050 34.621 32.500 0.119 0.000 1.113 49 K HN 0.639 8.889 8.250 -0.000 0.000 0.431 50 E N 3.968 124.154 120.200 -0.024 0.000 2.113 50 E HA 0.114 4.469 4.350 0.008 0.000 0.273 50 E C -0.753 175.630 176.600 -0.361 0.000 0.924 50 E CA -0.580 55.659 56.400 -0.268 0.000 0.764 50 E CB 0.965 30.569 29.700 -0.160 0.000 1.104 50 E HN 0.479 8.839 8.360 -0.000 0.000 0.406 51 E N 2.752 122.609 120.200 -0.571 0.000 2.504 51 E HA 0.088 4.443 4.350 0.008 0.000 0.253 51 E C 1.253 177.622 176.600 -0.384 0.000 1.151 51 E CA -0.465 55.647 56.400 -0.480 0.000 0.972 51 E CB 1.201 30.458 29.700 -0.739 0.000 1.247 51 E HN 0.368 8.728 8.360 -0.000 0.000 0.519 52 V N 1.212 120.992 119.914 -0.224 0.000 2.231 52 V HA -0.315 3.810 4.120 0.008 0.000 0.248 52 V C 1.628 177.632 176.094 -0.149 0.000 1.054 52 V CA 2.664 64.878 62.300 -0.142 0.000 1.015 52 V CB -0.738 31.045 31.823 -0.066 0.000 0.638 52 V HN 0.703 8.893 8.190 -0.000 0.000 0.444 53 N N -0.523 118.129 118.700 -0.080 0.000 2.200 53 N HA 0.081 4.826 4.740 0.008 0.000 0.224 53 N C 0.120 175.669 175.510 0.066 0.000 1.179 53 N CA -0.212 52.835 53.050 -0.005 0.000 0.877 53 N CB 0.431 38.950 38.487 0.053 0.000 1.072 53 N HN 0.779 9.159 8.380 -0.000 0.000 0.519 54 H N -1.541 117.399 119.070 -0.216 0.000 2.950 54 H HA 0.300 4.861 4.556 0.008 0.000 0.307 54 H C -1.928 173.174 175.328 -0.376 0.000 1.403 54 H CA -0.794 55.141 56.048 -0.189 0.000 1.145 54 H CB 0.352 30.080 29.762 -0.057 0.000 1.844 54 H HN -0.169 8.111 8.280 -0.000 0.000 0.515 55 F N 0.174 120.128 119.950 0.006 0.000 2.483 55 F HA 0.592 5.125 4.527 0.009 0.000 0.329 55 F C 0.170 175.965 175.800 -0.009 0.000 1.064 55 F CA -0.819 57.129 58.000 -0.087 0.000 0.986 55 F CB 2.133 41.098 39.000 -0.058 0.000 1.218 55 F HN 0.303 8.603 8.300 -0.000 0.000 0.484 56 V N 2.986 122.955 119.914 0.092 0.000 2.638 56 V HA 0.479 4.604 4.120 0.008 0.000 0.306 56 V C -0.840 175.064 176.094 -0.316 0.000 1.052 56 V CA -0.782 61.434 62.300 -0.140 0.000 0.885 56 V CB 1.920 33.594 31.823 -0.248 0.000 0.999 56 V HN 0.465 8.655 8.190 -0.000 0.000 0.424 57 L N 4.715 125.701 121.223 -0.396 0.000 2.322 57 L HA 0.609 4.954 4.340 0.008 0.000 0.281 57 L C -1.266 175.326 176.870 -0.464 0.000 1.014 57 L CA -0.304 54.328 54.840 -0.347 0.000 0.815 57 L CB 1.497 43.428 42.059 -0.214 0.000 1.247 57 L HN 0.526 8.756 8.230 -0.000 0.000 0.421 58 Y N 1.974 122.248 120.300 -0.042 0.000 2.328 58 Y HA 0.707 5.261 4.550 0.008 0.000 0.333 58 Y C 0.167 176.045 175.900 -0.036 0.000 0.958 58 Y CA -0.870 57.217 58.100 -0.022 0.000 1.167 58 Y CB 1.775 40.224 38.460 -0.019 0.000 1.151 58 Y HN 0.576 8.856 8.280 -0.000 0.000 0.470 59 A N 2.555 125.429 122.820 0.089 0.000 2.304 59 A HA 0.482 4.807 4.320 0.008 0.000 0.314 59 A C -0.964 176.628 177.584 0.014 0.000 1.187 59 A CA -0.872 51.180 52.037 0.025 0.000 0.810 59 A CB 0.337 19.339 19.000 0.004 0.000 1.183 59 A HN 0.638 8.788 8.150 -0.000 0.000 0.487 60 D N 2.660 123.056 120.400 -0.006 0.000 2.383 60 D HA 0.277 4.922 4.640 0.008 0.000 0.245 60 D C -0.297 175.990 176.300 -0.021 0.000 1.263 60 D CA 0.722 54.728 54.000 0.010 0.000 0.936 60 D CB 0.453 41.268 40.800 0.024 0.000 1.053 60 D HN 0.411 8.781 8.370 -0.000 0.000 0.507 61 L N 5.138 126.368 121.223 0.012 0.000 2.825 61 L HA 0.266 4.611 4.340 0.008 0.000 0.236 61 L C -2.139 174.821 176.870 0.149 0.000 1.301 61 L CA -1.622 53.242 54.840 0.040 0.000 0.977 61 L CB 0.767 42.799 42.059 -0.045 0.000 1.300 61 L HN 0.041 8.271 8.230 -0.000 0.000 0.486 62 P HA 0.175 4.595 4.420 -0.000 0.000 0.272 62 P C 0.938 178.296 177.300 0.096 0.000 1.223 62 P CA 0.452 63.619 63.100 0.112 0.000 0.784 62 P CB 1.123 32.873 31.700 0.083 0.000 0.923 63 G N 0.863 109.701 108.800 0.063 0.000 2.159 63 G HA2 -0.208 3.757 3.960 0.008 0.000 0.256 63 G HA3 -0.208 3.757 3.960 0.008 0.000 0.256 63 G C -0.120 174.824 174.900 0.074 0.000 0.977 63 G CA -0.073 45.050 45.100 0.039 0.000 0.652 63 G HN 0.493 8.783 8.290 -0.000 0.000 0.531 64 I N 0.374 121.013 120.570 0.114 0.000 2.569 64 I HA 0.365 4.540 4.170 0.008 0.000 0.296 64 I C -0.486 175.699 176.117 0.114 0.000 1.028 64 I CA -0.984 60.405 61.300 0.147 0.000 1.082 64 I CB 1.831 39.977 38.000 0.243 0.000 1.264 64 I HN -0.085 8.125 8.210 -0.000 0.000 0.429 65 D N 6.877 127.337 120.400 0.100 0.000 2.312 65 D HA 0.155 4.800 4.640 0.008 0.000 0.252 65 D C -1.728 174.624 176.300 0.087 0.000 1.150 65 D CA -1.339 52.708 54.000 0.079 0.000 0.870 65 D CB 2.020 42.856 40.800 0.060 0.000 1.153 65 D HN 0.217 8.587 8.370 -0.000 0.000 0.457 66 P HA -0.133 4.287 4.420 -0.000 0.000 0.224 66 P C 1.136 178.478 177.300 0.069 0.000 1.142 66 P CA 0.768 63.915 63.100 0.078 0.000 0.778 66 P CB 0.250 31.987 31.700 0.061 0.000 0.764 67 S N -1.316 114.419 115.700 0.058 0.000 2.558 67 S HA -0.044 4.431 4.470 0.008 0.000 0.217 67 S C 1.606 176.235 174.600 0.049 0.000 0.975 67 S CA 0.382 58.609 58.200 0.045 0.000 0.912 67 S CB -0.618 62.603 63.200 0.035 0.000 0.776 67 S HN 0.007 8.317 8.310 -0.000 0.000 0.526 68 Q N 0.496 120.338 119.800 0.071 0.000 2.425 68 Q HA 0.363 4.708 4.340 0.008 0.000 0.204 68 Q C -0.105 175.944 176.000 0.082 0.000 0.933 68 Q CA 0.278 56.125 55.803 0.074 0.000 0.939 68 Q CB 0.120 28.916 28.738 0.096 0.000 1.044 68 Q HN 0.608 8.878 8.270 -0.000 0.000 0.513 69 I N 1.496 122.131 120.570 0.109 0.000 2.312 69 I HA 0.143 4.318 4.170 0.008 0.000 0.290 69 I C 0.284 176.440 176.117 0.064 0.000 1.008 69 I CA -0.430 60.959 61.300 0.148 0.000 1.226 69 I CB 1.298 39.423 38.000 0.207 0.000 1.371 69 I HN -0.108 8.102 8.210 -0.000 0.000 0.468 70 E N 6.657 126.857 120.200 -0.000 0.000 2.167 70 E HA 0.359 4.714 4.350 0.008 0.000 0.284 70 E C -1.339 175.260 176.600 -0.003 0.000 1.016 70 E CA -0.565 55.819 56.400 -0.026 0.000 0.817 70 E CB 1.312 30.956 29.700 -0.092 0.000 1.080 70 E HN 0.355 8.715 8.360 -0.000 0.000 0.397 71 V N 5.560 125.485 119.914 0.019 0.000 2.350 71 V HA 0.263 4.388 4.120 0.008 0.000 0.276 71 V C -0.087 176.015 176.094 0.013 0.000 1.028 71 V CA -0.398 61.920 62.300 0.030 0.000 0.860 71 V CB 1.172 33.018 31.823 0.039 0.000 0.990 71 V HN 0.711 8.901 8.190 -0.000 0.000 0.453 72 Q N 4.645 124.453 119.800 0.012 0.000 2.397 72 Q HA 0.688 5.033 4.340 0.008 0.000 0.275 72 Q C -1.565 174.445 176.000 0.016 0.000 1.090 72 Q CA -0.758 55.048 55.803 0.005 0.000 0.809 72 Q CB 2.566 31.297 28.738 -0.013 0.000 1.362 72 Q HN 0.702 8.972 8.270 -0.000 0.000 0.431 73 M N 2.585 122.190 119.600 0.009 0.000 2.393 73 M HA 0.343 4.828 4.480 0.008 0.000 0.316 73 M C -1.758 174.544 176.300 0.003 0.000 1.087 73 M CA -0.519 54.785 55.300 0.006 0.000 0.937 73 M CB 1.916 34.516 32.600 -0.000 0.000 1.668 73 M HN 0.654 8.944 8.290 -0.000 0.000 0.438 74 D N 3.587 123.988 120.400 0.001 0.000 2.386 74 D HA 0.278 4.923 4.640 0.008 0.000 0.247 74 D C -1.036 175.261 176.300 -0.005 0.000 1.336 74 D CA -0.168 53.832 54.000 -0.000 0.000 0.976 74 D CB 0.690 41.492 40.800 0.003 0.000 1.257 74 D HN 0.593 8.963 8.370 -0.000 0.000 0.570 75 K N 2.903 123.300 120.400 -0.005 0.000 3.162 75 K HA -0.155 4.170 4.320 0.008 0.000 0.268 75 K C 0.868 177.461 176.600 -0.011 0.000 1.062 75 K CA 0.659 56.942 56.287 -0.007 0.000 0.769 75 K CB -1.451 31.045 32.500 -0.008 0.000 1.274 75 K HN 0.930 9.180 8.250 -0.000 0.000 0.478 76 G N -0.733 108.059 108.800 -0.014 0.000 2.225 76 G HA2 -0.278 3.687 3.960 0.008 0.000 0.254 76 G HA3 -0.278 3.687 3.960 0.008 0.000 0.254 76 G C 0.081 174.963 174.900 -0.030 0.000 0.988 76 G CA 0.195 45.281 45.100 -0.024 0.000 0.625 76 G HN 0.259 8.549 8.290 -0.000 0.000 0.527 77 I N 1.889 122.446 120.570 -0.021 0.000 2.315 77 I HA 0.442 4.617 4.170 0.008 0.000 0.291 77 I C 0.330 176.446 176.117 -0.002 0.000 1.006 77 I CA -1.370 59.918 61.300 -0.020 0.000 1.265 77 I CB 1.250 39.230 38.000 -0.033 0.000 1.387 77 I HN 0.087 8.297 8.210 -0.000 0.000 0.475 78 L N 6.616 127.852 121.223 0.021 0.000 2.264 78 L HA 0.449 4.794 4.340 0.008 0.000 0.289 78 L C -0.264 176.656 176.870 0.084 0.000 1.044 78 L CA 0.192 55.068 54.840 0.060 0.000 0.807 78 L CB 1.254 43.364 42.059 0.085 0.000 1.192 78 L HN 0.556 8.786 8.230 -0.000 0.000 0.425 79 S N 6.299 122.049 115.700 0.084 0.000 2.472 79 S HA 0.664 5.139 4.470 0.008 0.000 0.303 79 S C -0.259 174.401 174.600 0.101 0.000 1.099 79 S CA -0.462 57.808 58.200 0.117 0.000 1.077 79 S CB 1.723 65.020 63.200 0.161 0.000 1.031 79 S HN 0.526 8.836 8.310 -0.000 0.000 0.487 80 I N 3.208 123.863 120.570 0.142 0.000 2.420 80 I HA 0.490 4.665 4.170 0.008 0.000 0.282 80 I C -0.185 176.009 176.117 0.128 0.000 1.019 80 I CA -0.474 60.928 61.300 0.170 0.000 1.130 80 I CB 1.376 39.533 38.000 0.262 0.000 1.262 80 I HN 0.419 8.629 8.210 -0.000 0.000 0.454 81 R N 5.008 125.430 120.500 -0.130 0.000 2.575 81 R HA 0.855 5.200 4.340 0.008 0.000 0.293 81 R C -0.629 175.206 176.300 -0.776 0.000 0.983 81 R CA -0.346 55.409 56.100 -0.575 0.000 0.887 81 R CB 2.162 32.064 30.300 -0.664 0.000 1.184 81 R HN 0.783 9.053 8.270 -0.000 0.000 0.445 82 G N 1.904 109.697 108.800 -1.678 0.000 2.562 82 G HA2 0.231 4.196 3.960 0.008 0.000 0.190 82 G HA3 0.231 4.196 3.960 0.008 0.000 0.190 82 G C -1.546 172.896 174.900 -0.764 0.000 1.196 82 G CA -0.474 44.076 45.100 -0.917 0.000 0.986 82 G HN 0.466 8.756 8.290 -0.000 0.000 0.512 83 E N -0.009 120.180 120.200 -0.019 0.000 2.304 83 E HA 0.373 4.728 4.350 0.008 0.000 0.277 83 E C -1.230 175.658 176.600 0.480 0.000 0.898 83 E CA -0.661 55.908 56.400 0.282 0.000 0.764 83 E CB 2.987 32.758 29.700 0.118 0.000 1.216 83 E HN 0.438 8.798 8.360 -0.000 0.000 0.419 84 R N 3.368 124.195 120.500 0.545 0.000 2.255 84 R HA 0.206 4.552 4.340 0.008 0.000 0.326 84 R C -0.525 175.888 176.300 0.189 0.000 0.986 84 R CA -0.719 55.550 56.100 0.281 0.000 0.847 84 R CB 0.575 30.916 30.300 0.068 0.000 1.111 84 R HN 0.230 8.500 8.270 -0.000 0.000 0.452 85 K N 2.519 122.986 120.400 0.112 0.000 2.339 85 K HA 0.108 4.433 4.320 0.008 0.000 0.286 85 K C -0.349 176.153 176.600 -0.163 0.000 1.050 85 K CA -0.203 56.110 56.287 0.044 0.000 0.956 85 K CB 1.647 34.161 32.500 0.023 0.000 0.990 85 K HN 0.383 8.633 8.250 -0.000 0.000 0.475 86 S N 1.889 117.273 115.700 -0.527 0.000 2.454 86 S HA 0.165 4.640 4.470 0.008 0.000 0.306 86 S C 0.274 174.536 174.600 -0.562 0.000 1.100 86 S CA -0.699 57.040 58.200 -0.768 0.000 1.087 86 S CB 0.821 63.093 63.200 -1.545 0.000 1.019 86 S HN 0.470 8.780 8.310 -0.000 0.000 0.480 87 E N 2.223 122.246 120.200 -0.295 0.000 2.510 87 E HA -0.059 4.296 4.350 0.008 0.000 0.202 87 E C 1.608 178.089 176.600 -0.199 0.000 1.072 87 E CA 0.735 57.061 56.400 -0.123 0.000 0.883 87 E CB -0.096 29.625 29.700 0.034 0.000 0.818 87 E HN 0.590 8.950 8.360 -0.000 0.000 0.548 88 S N -0.362 114.963 115.700 -0.625 0.000 2.561 88 S HA -0.076 4.399 4.470 0.008 0.000 0.225 88 S C 1.812 175.960 174.600 -0.753 0.000 0.977 88 S CA 0.752 58.199 58.200 -1.255 0.000 0.926 88 S CB -0.167 62.396 63.200 -1.062 0.000 0.769 88 S HN 0.309 8.620 8.310 -0.000 0.000 0.533 89 S N 0.420 115.857 115.700 -0.438 0.000 2.421 89 S HA 0.090 4.565 4.470 0.008 0.000 0.224 89 S C 0.820 175.365 174.600 -0.093 0.000 1.035 89 S CA 0.223 58.336 58.200 -0.146 0.000 0.953 89 S CB -0.981 62.227 63.200 0.013 0.000 0.810 89 S HN 0.408 8.718 8.310 -0.000 0.000 0.497 90 T N 3.278 117.786 114.554 -0.077 0.000 2.727 90 T HA 0.360 4.715 4.350 0.008 0.000 0.295 90 T C -0.585 174.168 174.700 0.089 0.000 0.915 90 T CA -0.051 62.055 62.100 0.009 0.000 1.066 90 T CB 0.018 68.898 68.868 0.020 0.000 0.891 90 T HN 0.515 8.755 8.240 -0.000 0.000 0.516 91 E N 1.443 121.694 120.200 0.084 0.000 2.298 91 E HA -0.177 4.178 4.350 0.008 0.000 0.235 91 E C 0.775 177.510 176.600 0.225 0.000 1.167 91 E CA 0.314 56.794 56.400 0.133 0.000 0.708 91 E CB -1.820 27.959 29.700 0.131 0.000 1.236 91 E HN 0.684 9.044 8.360 -0.000 0.000 0.386 92 T N 0.262 114.883 114.554 0.112 0.000 2.777 92 T HA -0.199 4.156 4.350 0.008 0.000 0.266 92 T C 1.738 176.549 174.700 0.185 0.000 1.040 92 T CA 1.383 63.524 62.100 0.068 0.000 1.141 92 T CB -0.102 68.730 68.868 -0.060 0.000 0.868 92 T HN 0.516 8.756 8.240 -0.000 0.000 0.444 93 E N 2.644 122.918 120.200 0.124 0.000 2.208 93 E HA -0.270 4.085 4.350 0.008 0.000 0.202 93 E C 1.758 178.436 176.600 0.129 0.000 1.014 93 E CA 1.317 57.780 56.400 0.104 0.000 0.819 93 E CB -0.570 29.168 29.700 0.064 0.000 0.735 93 E HN 0.496 8.856 8.360 -0.000 0.000 0.469 94 R N -0.244 120.356 120.500 0.168 0.000 2.316 94 R HA 0.090 4.435 4.340 0.008 0.000 0.202 94 R C 0.073 176.378 176.300 0.008 0.000 1.029 94 R CA 0.128 56.271 56.100 0.072 0.000 1.018 94 R CB -0.241 30.062 30.300 0.006 0.000 0.888 94 R HN 0.062 8.332 8.270 -0.000 0.000 0.471 95 F N 0.753 120.696 119.950 -0.013 0.000 2.404 95 F HA 0.084 4.614 4.527 0.005 0.000 0.358 95 F C 1.351 177.146 175.800 -0.009 0.000 1.120 95 F CA -0.577 57.414 58.000 -0.015 0.000 1.144 95 F CB 1.548 40.536 39.000 -0.020 0.000 1.133 95 F HN -0.080 8.220 8.300 -0.000 0.000 0.495 96 S N 2.487 118.228 115.700 0.068 0.000 2.558 96 S HA 0.109 4.584 4.470 0.008 0.000 0.217 96 S C 0.417 175.057 174.600 0.066 0.000 0.975 96 S CA -0.309 57.920 58.200 0.048 0.000 0.912 96 S CB -0.187 63.011 63.200 -0.003 0.000 0.776 96 S HN 0.687 8.997 8.310 -0.000 0.000 0.526 97 R N -0.304 120.260 120.500 0.108 0.000 2.678 97 R HA 0.542 4.887 4.340 0.008 0.000 0.267 97 R C -2.292 174.095 176.300 0.145 0.000 1.173 97 R CA -0.503 55.655 56.100 0.096 0.000 1.061 97 R CB 0.255 30.589 30.300 0.055 0.000 1.262 97 R HN 0.198 8.468 8.270 -0.000 0.000 0.427 98 I N 4.259 124.896 120.570 0.111 0.000 2.476 98 I HA 0.254 4.429 4.170 0.008 0.000 0.281 98 I C 0.223 176.373 176.117 0.056 0.000 1.040 98 I CA -0.387 60.966 61.300 0.088 0.000 1.094 98 I CB 2.134 40.153 38.000 0.033 0.000 1.219 98 I HN 0.844 9.054 8.210 -0.000 0.000 0.450 99 E N 4.438 124.669 120.200 0.051 0.000 2.413 99 E HA 0.192 4.547 4.350 0.008 0.000 0.203 99 E C 0.193 176.819 176.600 0.043 0.000 0.957 99 E CA -0.096 56.331 56.400 0.046 0.000 0.950 99 E CB 0.650 30.377 29.700 0.044 0.000 0.957 99 E HN 0.476 8.836 8.360 -0.000 0.000 0.497 100 R N 1.753 122.266 120.500 0.022 0.000 2.340 100 R HA 0.356 4.701 4.340 0.008 0.000 0.300 100 R C -0.119 176.179 176.300 -0.004 0.000 1.069 100 R CA -0.139 55.955 56.100 -0.009 0.000 0.984 100 R CB 0.917 31.180 30.300 -0.063 0.000 1.003 100 R HN -0.142 8.128 8.270 -0.000 0.000 0.459 101 R N 1.787 122.270 120.500 -0.027 0.000 2.598 101 R HA 0.384 4.729 4.340 0.008 0.000 0.279 101 R C -0.885 175.134 176.300 -0.467 0.000 0.984 101 R CA -0.255 55.827 56.100 -0.030 0.000 0.999 101 R CB 0.991 31.392 30.300 0.169 0.000 1.114 101 R HN 0.603 8.873 8.270 -0.000 0.000 0.493 102 Y N -1.497 118.351 120.300 -0.754 0.000 2.953 102 Y HA 0.747 5.299 4.550 0.003 0.000 0.321 102 Y C -0.072 175.542 175.900 -0.477 0.000 1.514 102 Y CA -0.861 56.550 58.100 -1.147 0.000 1.091 102 Y CB 0.218 38.284 38.460 -0.656 0.000 1.700 102 Y HN 0.824 9.104 8.280 -0.000 0.000 0.436 103 G N 0.640 109.300 108.800 -0.234 0.000 2.466 103 G HA2 0.367 4.333 3.960 0.008 0.000 0.316 103 G HA3 0.367 4.333 3.960 0.008 0.000 0.316 103 G C -0.762 174.350 174.900 0.352 0.000 1.270 103 G CA -0.426 44.645 45.100 -0.048 0.000 0.982 103 G HN 1.721 10.011 8.290 -0.000 0.000 0.506 104 S N -0.573 115.287 115.700 0.267 0.000 2.617 104 S HA 0.851 5.326 4.470 0.008 0.000 0.269 104 S C -0.241 174.583 174.600 0.374 0.000 1.292 104 S CA 0.459 58.796 58.200 0.229 0.000 1.010 104 S CB 1.233 64.459 63.200 0.044 0.000 0.944 104 S HN 1.974 10.284 8.310 -0.000 0.000 0.536 105 F N -1.560 118.475 119.950 0.141 0.000 2.599 105 F HA 0.660 5.191 4.527 0.006 0.000 0.311 105 F C -0.680 175.128 175.800 0.014 0.000 1.076 105 F CA -1.046 56.938 58.000 -0.027 0.000 0.937 105 F CB 1.437 40.224 39.000 -0.355 0.000 1.282 105 F HN 0.869 9.169 8.300 -0.000 0.000 0.460 106 H N 2.297 121.367 119.070 -0.001 0.000 2.895 106 H HA 0.396 4.957 4.556 0.009 0.000 0.282 106 H C -1.013 174.266 175.328 -0.081 0.000 1.338 106 H CA -0.970 55.026 56.048 -0.085 0.000 1.595 106 H CB 0.468 30.159 29.762 -0.119 0.000 1.771 106 H HN 0.588 8.868 8.280 -0.000 0.000 0.573 107 R N 3.020 123.626 120.500 0.177 0.000 2.390 107 R HA 0.393 4.738 4.340 0.008 0.000 0.291 107 R C -0.248 175.868 176.300 -0.306 0.000 1.070 107 R CA -0.389 55.625 56.100 -0.143 0.000 1.014 107 R CB 0.996 31.295 30.300 -0.001 0.000 1.007 107 R HN 0.633 8.903 8.270 -0.000 0.000 0.466 108 R N 1.621 121.684 120.500 -0.729 0.000 2.686 108 R HA 0.550 4.895 4.340 0.008 0.000 0.283 108 R C -1.017 174.623 176.300 -1.100 0.000 0.978 108 R CA -0.551 55.163 56.100 -0.645 0.000 0.897 108 R CB 1.617 31.660 30.300 -0.427 0.000 1.192 108 R HN 0.322 8.592 8.270 -0.000 0.000 0.457 109 F N 0.277 120.197 119.950 -0.050 0.000 2.578 109 F HA 0.525 5.056 4.527 0.008 0.000 0.311 109 F C -0.144 175.607 175.800 -0.081 0.000 1.094 109 F CA -1.096 56.864 58.000 -0.067 0.000 0.923 109 F CB 2.192 41.145 39.000 -0.078 0.000 1.230 109 F HN 0.546 8.846 8.300 -0.000 0.000 0.450 110 A N 4.612 127.473 122.820 0.068 0.000 2.621 110 A HA 0.621 4.946 4.320 0.008 0.000 0.329 110 A C -0.351 177.224 177.584 -0.015 0.000 1.458 110 A CA -0.381 51.658 52.037 0.003 0.000 1.052 110 A CB -0.462 18.534 19.000 -0.006 0.000 1.142 110 A HN 0.758 8.908 8.150 -0.000 0.000 0.523 111 L N 2.454 123.636 121.223 -0.069 0.000 2.466 111 L HA 0.290 4.635 4.340 0.008 0.000 0.257 111 L C -1.822 174.967 176.870 -0.136 0.000 1.189 111 L CA -1.702 53.020 54.840 -0.197 0.000 0.813 111 L CB 0.513 42.359 42.059 -0.356 0.000 1.118 111 L HN 0.396 8.626 8.230 -0.000 0.000 0.471 112 P HA 0.086 4.506 4.420 -0.000 0.000 0.274 112 P C -0.215 177.097 177.300 0.020 0.000 1.256 112 P CA -0.404 62.703 63.100 0.011 0.000 0.795 112 P CB 0.508 32.298 31.700 0.149 0.000 1.038 113 D N -0.683 119.744 120.400 0.045 0.000 2.263 113 D HA -0.125 4.520 4.640 0.008 0.000 0.208 113 D C 1.699 178.042 176.300 0.073 0.000 0.971 113 D CA 1.388 55.414 54.000 0.043 0.000 0.867 113 D CB -0.476 40.346 40.800 0.037 0.000 0.929 113 D HN 0.359 8.729 8.370 -0.000 0.000 0.492 114 S N 0.205 115.979 115.700 0.124 0.000 2.447 114 S HA 0.035 4.511 4.470 0.008 0.000 0.233 114 S C 1.281 176.012 174.600 0.217 0.000 1.006 114 S CA 0.271 58.563 58.200 0.153 0.000 0.957 114 S CB -0.249 63.050 63.200 0.165 0.000 0.773 114 S HN 0.216 8.526 8.310 -0.000 0.000 0.507 115 A N 2.341 125.314 122.820 0.256 0.000 2.537 115 A HA 0.245 4.570 4.320 0.008 0.000 0.260 115 A C 0.103 177.748 177.584 0.102 0.000 1.082 115 A CA -0.046 52.108 52.037 0.193 0.000 0.765 115 A CB -0.230 18.712 19.000 -0.097 0.000 1.019 115 A HN 0.355 8.505 8.150 -0.000 0.000 0.507 116 D N 3.144 123.612 120.400 0.114 0.000 2.441 116 D HA 0.435 5.080 4.640 0.008 0.000 0.221 116 D C 1.073 177.402 176.300 0.049 0.000 1.156 116 D CA 0.387 54.428 54.000 0.070 0.000 0.896 116 D CB 0.827 41.668 40.800 0.069 0.000 1.028 116 D HN 0.477 8.847 8.370 -0.000 0.000 0.509 117 A N 3.802 126.640 122.820 0.030 0.000 2.178 117 A HA -0.133 4.192 4.320 0.008 0.000 0.218 117 A C 1.562 179.157 177.584 0.019 0.000 1.157 117 A CA 0.846 52.894 52.037 0.018 0.000 0.689 117 A CB 0.001 19.007 19.000 0.009 0.000 0.787 117 A HN 0.519 8.669 8.150 -0.000 0.000 0.465 118 D N -0.523 119.891 120.400 0.022 0.000 2.347 118 D HA -0.006 4.639 4.640 0.008 0.000 0.215 118 D C 1.599 177.910 176.300 0.019 0.000 0.976 118 D CA 1.165 55.175 54.000 0.018 0.000 0.884 118 D CB -0.038 40.772 40.800 0.016 0.000 0.915 118 D HN 0.475 8.845 8.370 -0.000 0.000 0.526 119 G N 0.178 108.994 108.800 0.027 0.000 3.277 119 G HA2 0.167 4.132 3.960 0.008 0.000 0.243 119 G HA3 0.167 4.132 3.960 0.008 0.000 0.243 119 G C 0.675 175.591 174.900 0.026 0.000 1.107 119 G CA -0.336 44.779 45.100 0.026 0.000 0.771 119 G HN 0.130 8.420 8.290 -0.000 0.000 0.544 120 I N 3.041 123.626 120.570 0.026 0.000 2.668 120 I HA 0.095 4.270 4.170 0.008 0.000 0.285 120 I C 1.009 177.135 176.117 0.015 0.000 1.168 120 I CA 0.325 61.639 61.300 0.023 0.000 1.424 120 I CB 0.716 38.727 38.000 0.019 0.000 1.377 120 I HN 0.098 8.308 8.210 -0.000 0.000 0.560 121 T N 3.168 117.728 114.554 0.010 0.000 2.950 121 T HA 0.849 5.204 4.350 0.008 0.000 0.288 121 T C -0.483 174.220 174.700 0.005 0.000 1.035 121 T CA -0.947 61.157 62.100 0.005 0.000 1.028 121 T CB 2.148 71.015 68.868 -0.002 0.000 1.109 121 T HN 0.686 8.926 8.240 -0.000 0.000 0.514 122 A N 0.485 123.310 122.820 0.009 0.000 2.429 122 A HA 0.839 5.165 4.320 0.008 0.000 0.289 122 A C -0.555 177.040 177.584 0.018 0.000 1.043 122 A CA -0.703 51.342 52.037 0.013 0.000 0.722 122 A CB 0.907 19.921 19.000 0.022 0.000 1.243 122 A HN 1.561 9.711 8.150 -0.000 0.000 0.415 123 A N 1.368 124.200 122.820 0.020 0.000 2.449 123 A HA 0.908 5.233 4.320 0.008 0.000 0.302 123 A C -0.030 177.578 177.584 0.040 0.000 1.048 123 A CA -0.063 51.991 52.037 0.028 0.000 0.708 123 A CB 1.652 20.666 19.000 0.024 0.000 1.274 123 A HN 2.004 10.154 8.150 -0.000 0.000 0.410 124 G N 0.775 109.601 108.800 0.044 0.000 2.513 124 G HA2 0.646 4.611 3.960 0.008 0.000 0.317 124 G HA3 0.646 4.611 3.960 0.008 0.000 0.317 124 G C -0.577 174.353 174.900 0.049 0.000 1.277 124 G CA -0.711 44.421 45.100 0.053 0.000 0.955 124 G HN 1.095 9.385 8.290 -0.000 0.000 0.484 125 R N 1.374 121.906 120.500 0.053 0.000 2.533 125 R HA 0.428 4.773 4.340 0.008 0.000 0.288 125 R C -0.204 176.123 176.300 0.045 0.000 1.039 125 R CA -0.665 55.462 56.100 0.045 0.000 0.909 125 R CB 0.597 30.922 30.300 0.041 0.000 1.195 125 R HN 0.653 8.923 8.270 -0.000 0.000 0.438 126 N N 2.249 120.972 118.700 0.039 0.000 2.754 126 N HA -0.204 4.541 4.740 0.008 0.000 0.248 126 N C 0.527 176.063 175.510 0.044 0.000 1.093 126 N CA 0.735 53.807 53.050 0.037 0.000 0.699 126 N CB -0.803 37.702 38.487 0.030 0.000 1.016 126 N HN 1.142 9.522 8.380 -0.000 0.000 0.552 127 G N -1.805 107.026 108.800 0.051 0.000 2.168 127 G HA2 -0.327 3.638 3.960 0.008 0.000 0.263 127 G HA3 -0.327 3.638 3.960 0.008 0.000 0.263 127 G C 0.077 175.014 174.900 0.062 0.000 0.977 127 G CA 0.423 45.560 45.100 0.061 0.000 0.659 127 G HN 0.421 8.711 8.290 -0.000 0.000 0.533 128 V N 1.005 120.956 119.914 0.063 0.000 2.370 128 V HA 0.640 4.765 4.120 0.008 0.000 0.283 128 V C 0.283 176.425 176.094 0.079 0.000 1.023 128 V CA -0.724 61.621 62.300 0.074 0.000 0.857 128 V CB 1.589 33.463 31.823 0.085 0.000 0.985 128 V HN 0.423 8.613 8.190 -0.000 0.000 0.443 129 L N 5.265 126.531 121.223 0.072 0.000 2.264 129 L HA 0.533 4.878 4.340 0.008 0.000 0.289 129 L C 0.001 176.903 176.870 0.054 0.000 1.044 129 L CA 0.357 55.234 54.840 0.062 0.000 0.807 129 L CB 1.219 43.312 42.059 0.057 0.000 1.192 129 L HN 0.744 8.974 8.230 -0.000 0.000 0.425 130 E N 5.388 125.610 120.200 0.038 0.000 2.133 130 E HA 0.465 4.820 4.350 0.008 0.000 0.274 130 E C -1.307 175.253 176.600 -0.066 0.000 0.930 130 E CA -0.515 55.864 56.400 -0.036 0.000 0.770 130 E CB 1.016 30.732 29.700 0.027 0.000 1.104 130 E HN 0.636 8.996 8.360 -0.000 0.000 0.403 131 I N 4.446 124.939 120.570 -0.128 0.000 2.406 131 I HA 0.422 4.597 4.170 0.008 0.000 0.290 131 I C -0.123 175.953 176.117 -0.067 0.000 0.999 131 I CA -0.709 60.551 61.300 -0.067 0.000 1.124 131 I CB 1.686 39.659 38.000 -0.044 0.000 1.289 131 I HN 0.345 8.555 8.210 -0.000 0.000 0.441 132 R N 6.876 127.367 120.500 -0.016 0.000 2.480 132 R HA 0.727 5.072 4.340 0.008 0.000 0.306 132 R C -1.198 175.143 176.300 0.068 0.000 0.958 132 R CA -0.668 55.446 56.100 0.023 0.000 0.861 132 R CB 2.210 32.499 30.300 -0.018 0.000 1.171 132 R HN 0.547 8.817 8.270 -0.000 0.000 0.445 133 I N 4.608 125.275 120.570 0.160 0.000 2.468 133 I HA 0.330 4.505 4.170 0.008 0.000 0.285 133 I C -2.300 173.963 176.117 0.245 0.000 1.039 133 I CA -2.485 58.921 61.300 0.177 0.000 1.074 133 I CB 2.330 40.436 38.000 0.176 0.000 1.228 133 I HN 0.296 8.506 8.210 -0.000 0.000 0.436 134 P HA 0.184 4.604 4.420 -0.000 0.000 0.274 134 P C -0.995 176.403 177.300 0.163 0.000 1.231 134 P CA -0.455 62.729 63.100 0.140 0.000 0.790 134 P CB 0.841 32.582 31.700 0.068 0.000 0.951 135 K N 2.046 122.515 120.400 0.115 0.000 2.234 135 K HA 0.261 4.586 4.320 0.008 0.000 0.282 135 K C 0.990 177.633 176.600 0.072 0.000 1.039 135 K CA -0.399 55.949 56.287 0.101 0.000 0.928 135 K CB 0.772 33.276 32.500 0.007 0.000 1.039 135 K HN 0.332 8.582 8.250 -0.000 0.000 0.470 136 R N 0.000 120.546 120.500 0.076 0.000 2.786 136 R HA 0.000 4.345 4.340 0.008 0.000 0.208 136 R CA 0.000 56.131 56.100 0.052 0.000 0.921 136 R CB 0.000 30.331 30.300 0.051 0.000 0.687 136 R HN 0.000 8.270 8.270 -0.000 0.000 0.535