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 2pfu_1_A DATA FIRST_RESID 43 DATA SEQUENCE MDVKVNLPAS TSTPQPRPEK PVYLSVKADN SMFIGNDPVT DETMITALNA DATA SEQUENCE LTEGKKDTTI FFRADKTVDY ETLMKVMDTL HQAGYLKIGL VGEETAKAK 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 43 M HA 0.000 4.480 4.480 0.000 0.000 0.227 43 M C 0.000 176.300 176.300 0.000 0.000 1.140 43 M CA 0.000 55.300 55.300 0.000 0.000 0.988 43 M CB 0.000 32.600 32.600 0.000 0.000 1.302 44 D N 2.727 123.127 120.400 0.000 0.000 2.836 44 D HA 0.722 5.362 4.640 0.000 0.000 0.215 44 D C -1.878 174.422 176.300 0.000 0.000 1.255 44 D CA -0.575 53.425 54.000 0.000 0.000 0.822 44 D CB 2.970 43.770 40.800 0.000 0.000 1.656 44 D HN 0.312 8.682 8.370 0.000 0.000 0.511 45 V N -0.142 119.772 119.914 0.000 0.000 2.924 45 V HA 0.052 4.172 4.120 0.000 0.000 0.300 45 V C -1.420 174.674 176.094 0.000 0.000 1.227 45 V CA 0.106 62.406 62.300 0.000 0.000 0.954 45 V CB 2.137 33.960 31.823 0.000 0.000 1.055 45 V HN 0.050 8.240 8.190 0.000 0.000 0.429 46 K N 7.684 128.084 120.400 0.000 0.000 2.266 46 K HA 0.202 4.523 4.320 0.000 0.000 0.274 46 K C -0.554 176.046 176.600 0.001 0.000 1.090 46 K CA -0.454 55.833 56.287 0.000 0.000 0.925 46 K CB -0.113 32.387 32.500 0.000 0.000 1.225 46 K HN 0.175 8.425 8.250 0.000 0.000 0.458 47 V N 0.661 120.575 119.914 0.001 0.000 2.973 47 V HA 0.215 4.335 4.120 0.001 0.000 0.314 47 V C -0.540 175.555 176.094 0.001 0.000 1.066 47 V CA -0.507 61.793 62.300 0.001 0.000 1.021 47 V CB 1.063 32.886 31.823 0.001 0.000 1.076 47 V HN 0.270 8.461 8.190 0.001 0.000 0.462 48 N N 2.684 121.384 118.700 0.001 0.000 2.455 48 N HA 0.186 4.927 4.740 0.001 0.000 0.278 48 N C -1.899 173.611 175.510 0.001 0.000 1.291 48 N CA -0.436 52.614 53.050 0.001 0.000 0.780 48 N CB 1.786 40.274 38.487 0.001 0.000 1.520 48 N HN 0.045 8.426 8.380 0.001 0.000 0.486 49 L N 3.612 124.836 121.223 0.001 0.000 2.556 49 L HA 0.413 4.754 4.340 0.001 0.000 0.243 49 L C -2.250 174.620 176.870 0.001 0.000 1.331 49 L CA -1.573 53.268 54.840 0.001 0.000 0.927 49 L CB -0.410 41.650 42.059 0.001 0.000 1.219 49 L HN 0.213 8.444 8.230 0.001 0.000 0.490 50 P HA 0.129 4.550 4.420 0.001 0.000 0.271 50 P C -1.428 175.873 177.300 0.001 0.000 1.216 50 P CA -0.116 62.985 63.100 0.001 0.000 0.771 50 P CB 0.650 32.351 31.700 0.001 0.000 0.864 51 A N 2.804 125.625 122.820 0.001 0.000 2.590 51 A HA 0.161 4.481 4.320 0.001 0.000 0.296 51 A C -2.046 175.539 177.584 0.002 0.000 1.050 51 A CA -0.275 51.763 52.037 0.002 0.000 0.697 51 A CB 1.261 20.262 19.000 0.002 0.000 1.277 51 A HN 0.226 8.377 8.150 0.001 0.000 0.411 52 S N 0.476 116.177 115.700 0.002 0.000 2.547 52 S HA 0.370 4.842 4.470 0.002 0.000 0.270 52 S C -1.667 172.934 174.600 0.002 0.000 1.150 52 S CA -0.166 58.036 58.200 0.002 0.000 0.850 52 S CB 1.577 64.778 63.200 0.002 0.000 1.118 52 S HN 0.160 8.471 8.310 0.002 0.000 0.461 53 T N 0.454 115.009 114.554 0.002 0.000 3.109 53 T HA 0.252 4.603 4.350 0.002 0.000 0.311 53 T C -0.607 174.095 174.700 0.003 0.000 1.011 53 T CA 0.184 62.286 62.100 0.003 0.000 1.026 53 T CB 1.231 70.100 68.868 0.003 0.000 1.047 53 T HN -0.039 8.202 8.240 0.002 0.000 0.448 54 S N 6.070 121.772 115.700 0.003 0.000 2.423 54 S HA 0.246 4.718 4.470 0.003 0.000 0.317 54 S C -0.580 174.021 174.600 0.003 0.000 1.065 54 S CA -0.241 57.961 58.200 0.003 0.000 1.111 54 S CB 0.487 63.689 63.200 0.003 0.000 0.968 54 S HN 0.204 8.516 8.310 0.002 0.000 0.474 55 T N 4.583 119.139 114.554 0.004 0.000 2.932 55 T HA 0.514 4.866 4.350 0.003 0.000 0.289 55 T C -2.021 172.681 174.700 0.004 0.000 1.039 55 T CA -2.677 59.426 62.100 0.004 0.000 1.024 55 T CB 0.479 69.349 68.868 0.004 0.000 1.090 55 T HN -0.033 8.209 8.240 0.004 0.000 0.496 56 P HA 0.119 4.541 4.420 0.004 0.000 0.273 56 P C -1.952 175.351 177.300 0.005 0.000 1.250 56 P CA -0.453 62.650 63.100 0.005 0.000 0.793 56 P CB 1.086 32.789 31.700 0.004 0.000 1.011 57 Q N -0.975 118.828 119.800 0.006 0.000 3.966 57 Q HA 0.187 4.532 4.340 0.008 0.000 0.198 57 Q C -2.466 173.538 176.000 0.007 0.000 0.872 57 Q CA -1.201 54.606 55.803 0.007 0.000 0.767 57 Q CB 0.306 29.049 28.738 0.007 0.000 1.516 57 Q HN 0.336 8.610 8.270 0.005 0.000 0.434 58 P HA 0.217 4.641 4.420 0.007 0.000 0.271 58 P C -1.547 175.758 177.300 0.009 0.000 1.218 58 P CA -0.450 62.655 63.100 0.008 0.000 0.780 58 P CB 1.310 33.014 31.700 0.007 0.000 0.901 59 R N 0.830 121.336 120.500 0.009 0.000 2.724 59 R HA 0.248 4.596 4.340 0.012 0.000 0.284 59 R C -1.447 174.860 176.300 0.011 0.000 1.481 59 R CA -1.220 54.887 56.100 0.011 0.000 1.652 59 R CB -0.212 30.095 30.300 0.011 0.000 1.175 59 R HN 0.526 8.801 8.270 0.008 0.000 0.613 60 P HA 0.081 4.506 4.420 0.009 0.000 0.274 60 P C -1.177 176.131 177.300 0.013 0.000 1.260 60 P CA -0.518 62.589 63.100 0.011 0.000 0.793 60 P CB 0.799 32.505 31.700 0.010 0.000 1.048 61 E N -1.029 119.178 120.200 0.012 0.000 2.210 61 E HA 0.242 4.602 4.350 0.017 0.000 0.266 61 E C -1.037 175.571 176.600 0.012 0.000 0.883 61 E CA -0.627 55.781 56.400 0.013 0.000 0.761 61 E CB 0.868 30.575 29.700 0.011 0.000 1.156 61 E HN 0.183 8.549 8.360 0.010 0.000 0.412 62 K N 2.828 123.237 120.400 0.016 0.000 2.509 62 K HA 0.432 4.756 4.320 0.007 0.000 0.266 62 K C -2.184 174.426 176.600 0.016 0.000 0.987 62 K CA -2.179 54.116 56.287 0.015 0.000 0.868 62 K CB 1.074 33.587 32.500 0.021 0.000 1.421 62 K HN 0.181 8.444 8.250 0.021 0.000 0.444 63 P HA 0.189 4.602 4.420 -0.012 0.000 0.272 63 P C -0.703 176.608 177.300 0.019 0.000 1.230 63 P CA -0.580 62.510 63.100 -0.016 0.000 0.788 63 P CB 0.554 32.203 31.700 -0.084 0.000 0.949 64 V N 1.613 121.539 119.914 0.019 0.000 2.406 64 V HA 0.118 4.296 4.120 0.097 0.000 0.272 64 V C -1.290 174.852 176.094 0.079 0.000 1.043 64 V CA 0.157 62.500 62.300 0.072 0.000 0.915 64 V CB 0.372 32.248 31.823 0.090 0.000 0.988 64 V HN 0.318 8.508 8.190 0.001 0.000 0.466 65 Y N 7.990 128.324 120.300 0.057 0.000 2.338 65 Y HA 0.216 4.844 4.550 0.129 0.000 0.333 65 Y C -1.835 174.112 175.900 0.077 0.000 0.968 65 Y CA -1.736 56.407 58.100 0.072 0.000 1.123 65 Y CB 2.524 40.993 38.460 0.015 0.000 1.165 65 Y HN 0.236 8.651 8.280 0.226 0.000 0.452 66 L N 4.713 126.195 121.223 0.432 0.000 2.343 66 L HA 0.277 4.726 4.340 0.181 0.000 0.275 66 L C -1.000 175.931 176.870 0.102 0.000 1.056 66 L CA -0.291 54.684 54.840 0.224 0.000 0.804 66 L CB 2.329 44.529 42.059 0.235 0.000 1.203 66 L HN 0.644 9.170 8.230 0.493 0.000 0.440 67 S N 1.881 117.580 115.700 -0.002 0.000 2.668 67 S HA 0.638 5.250 4.470 -0.135 -0.223 0.277 67 S C -1.554 173.005 174.600 -0.067 0.000 1.170 67 S CA -0.348 57.807 58.200 -0.075 0.000 0.994 67 S CB 2.423 65.582 63.200 -0.067 0.000 1.051 67 S HN 0.173 8.506 8.310 0.038 0.000 0.484 68 V N 3.225 123.052 119.914 -0.144 0.000 2.815 68 V HA 1.100 5.392 4.120 -0.019 -0.183 0.314 68 V C -0.721 175.339 176.094 -0.057 0.000 1.064 68 V CA -3.034 59.212 62.300 -0.089 0.000 0.952 68 V CB 2.294 34.030 31.823 -0.145 0.000 1.020 68 V HN 0.558 8.618 8.190 -0.217 0.000 0.439 69 K N -0.213 120.180 120.400 -0.011 0.000 2.466 69 K HA 0.529 4.938 4.320 -0.023 -0.103 0.277 69 K C -1.509 175.096 176.600 0.008 0.000 1.039 69 K CA -1.828 54.456 56.287 -0.005 0.000 0.904 69 K CB 3.612 36.117 32.500 0.008 0.000 1.506 69 K HN 0.635 8.891 8.250 0.010 0.000 0.441 70 A N -1.253 121.571 122.820 0.007 0.000 6.343 70 A HA -0.411 3.914 4.320 0.008 0.000 0.266 70 A C -0.162 177.427 177.584 0.009 0.000 2.062 70 A CA 1.557 53.600 52.037 0.011 0.000 0.719 70 A CB -0.717 18.295 19.000 0.019 0.000 1.093 70 A HN 0.550 8.701 8.150 0.001 0.000 0.380 71 D N -3.061 117.346 120.400 0.011 0.000 2.133 71 D HA -0.357 4.289 4.640 0.011 0.000 0.195 71 D C -0.581 175.725 176.300 0.010 0.000 0.997 71 D CA 1.995 56.001 54.000 0.010 0.000 0.840 71 D CB 0.372 41.178 40.800 0.010 0.000 0.947 71 D HN 0.108 8.485 8.370 0.011 0.000 0.452 72 N N -1.819 116.888 118.700 0.011 0.000 3.987 72 N HA -0.056 4.692 4.740 0.013 0.000 0.170 72 N C -2.409 173.109 175.510 0.014 0.000 1.436 72 N CA 0.168 53.226 53.050 0.013 0.000 0.843 72 N CB 0.505 38.999 38.487 0.013 0.000 1.734 72 N HN -0.505 7.872 8.380 0.012 0.011 0.746 73 S N 1.963 117.673 115.700 0.018 0.000 2.614 73 S HA 0.388 4.864 4.470 0.009 0.000 0.275 73 S C -1.584 173.037 174.600 0.035 0.000 1.161 73 S CA -0.744 57.470 58.200 0.022 0.000 0.969 73 S CB 2.965 66.186 63.200 0.034 0.000 1.059 73 S HN 0.183 8.502 8.310 0.015 0.000 0.482 74 M N 4.082 123.696 119.600 0.022 0.000 2.233 74 M HA 0.356 5.000 4.480 0.050 -0.133 0.355 74 M C -1.178 175.158 176.300 0.060 0.000 1.191 74 M CA 0.201 55.527 55.300 0.042 0.000 1.101 74 M CB 2.142 34.765 32.600 0.038 0.000 1.592 74 M HN 0.636 8.927 8.290 0.001 0.000 0.461 75 F N 5.622 125.562 119.950 -0.017 0.000 3.090 75 F HA 0.288 4.812 4.527 -0.005 0.000 0.381 75 F C -2.569 173.222 175.800 -0.014 0.000 1.231 75 F CA -1.334 56.657 58.000 -0.015 0.000 1.177 75 F CB 2.436 41.420 39.000 -0.026 0.000 1.598 75 F HN 0.447 8.853 8.300 0.177 0.000 0.589 76 I N 2.421 123.177 120.570 0.310 0.000 2.764 76 I HA 0.105 4.372 4.170 0.161 0.000 0.294 76 I C 0.939 177.192 176.117 0.227 0.000 1.045 76 I CA -2.803 58.621 61.300 0.208 0.000 1.340 76 I CB 0.598 38.680 38.000 0.137 0.000 1.436 76 I HN -0.411 7.914 8.210 0.191 0.000 0.567 77 G N 2.507 111.377 108.800 0.117 0.000 2.239 77 G HA2 -0.399 3.579 3.960 0.030 0.000 0.278 77 G HA3 -0.399 3.586 3.960 0.042 0.000 0.278 77 G C -0.318 174.643 174.900 0.101 0.000 1.071 77 G CA 1.020 46.162 45.100 0.071 0.000 1.198 77 G HN 0.548 8.897 8.290 0.098 0.000 0.410 78 N N 1.985 120.769 118.700 0.141 0.000 2.741 78 N HA -0.322 4.525 4.740 0.179 0.000 0.251 78 N C -1.701 173.891 175.510 0.138 0.000 1.112 78 N CA 1.408 54.543 53.050 0.142 0.000 0.750 78 N CB -0.203 38.328 38.487 0.074 0.000 1.119 78 N HN -0.100 8.367 8.380 0.145 0.000 0.561 79 D N -1.953 118.548 120.400 0.168 0.000 2.586 79 D HA 0.282 4.949 4.640 0.045 0.000 0.254 79 D C -2.478 173.831 176.300 0.015 0.000 1.248 79 D CA -1.313 52.734 54.000 0.078 0.000 0.843 79 D CB 1.484 42.325 40.800 0.069 0.000 1.332 79 D HN -0.121 8.241 8.370 0.253 0.160 0.523 80 P HA -0.011 4.012 4.420 -0.662 0.000 0.271 80 P C -1.293 175.834 177.300 -0.288 0.000 1.216 80 P CA -0.314 62.449 63.100 -0.561 0.000 0.776 80 P CB 0.691 31.766 31.700 -1.040 0.000 0.881 81 V N -1.145 118.626 119.914 -0.238 0.000 3.181 81 V HA 0.425 4.476 4.120 -0.115 0.000 0.307 81 V C -1.909 174.127 176.094 -0.097 0.000 1.310 81 V CA -3.121 59.108 62.300 -0.118 0.000 1.067 81 V CB 3.103 34.902 31.823 -0.040 0.000 1.081 81 V HN 0.048 8.068 8.190 -0.283 0.000 0.453 82 T N -2.894 111.631 114.554 -0.049 0.000 2.883 82 T HA 0.257 4.584 4.350 -0.037 0.000 0.284 82 T C -0.601 174.099 174.700 0.000 0.000 1.041 82 T CA -1.162 60.920 62.100 -0.030 0.000 1.007 82 T CB 2.565 71.415 68.868 -0.030 0.000 1.220 82 T HN -0.170 8.049 8.240 -0.036 0.000 0.552 83 D N -0.398 120.007 120.400 0.007 0.000 2.371 83 D HA -0.136 4.525 4.640 0.035 0.000 0.221 83 D C 0.923 177.235 176.300 0.019 0.000 0.986 83 D CA 1.546 55.559 54.000 0.021 0.000 0.899 83 D CB 0.251 41.062 40.800 0.018 0.000 0.902 83 D HN 0.342 8.712 8.370 -0.000 0.000 0.530 84 E N -2.446 117.761 120.200 0.011 0.000 2.132 84 E HA 0.012 4.370 4.350 0.013 0.000 0.193 84 E C 1.326 177.935 176.600 0.015 0.000 0.951 84 E CA 1.596 58.002 56.400 0.010 0.000 0.843 84 E CB 0.447 30.148 29.700 0.003 0.000 0.807 84 E HN -0.270 8.019 8.360 0.004 0.073 0.467 85 T N -0.177 114.383 114.554 0.010 0.000 3.188 85 T HA 0.024 4.384 4.350 0.016 0.000 0.250 85 T C 0.843 175.560 174.700 0.028 0.000 1.077 85 T CA 0.079 62.187 62.100 0.014 0.000 0.967 85 T CB -0.411 68.458 68.868 0.001 0.000 1.006 85 T HN -0.188 8.053 8.240 0.003 0.000 0.552 86 M N 2.026 121.650 119.600 0.039 0.000 2.117 86 M HA -0.319 4.196 4.480 0.057 0.000 0.262 86 M C 0.728 177.083 176.300 0.093 0.000 1.065 86 M CA 4.134 59.472 55.300 0.064 0.000 1.114 86 M CB -0.147 32.496 32.600 0.072 0.000 1.361 86 M HN -0.357 7.853 8.290 0.033 0.099 0.408 87 I N -3.736 116.887 120.570 0.088 0.000 2.162 87 I HA -0.293 3.977 4.170 0.166 0.000 0.238 87 I C 2.005 178.165 176.117 0.073 0.000 1.076 87 I CA 2.066 63.428 61.300 0.104 0.000 1.353 87 I CB -1.425 36.619 38.000 0.075 0.000 1.063 87 I HN -0.050 8.201 8.210 0.068 0.000 0.408 88 T N 0.262 114.843 114.554 0.046 0.000 2.665 88 T HA -0.433 3.932 4.350 0.024 0.000 0.268 88 T C 1.895 176.618 174.700 0.037 0.000 1.035 88 T CA 4.121 66.240 62.100 0.031 0.000 1.151 88 T CB -0.568 68.312 68.868 0.020 0.000 0.862 88 T HN -0.096 8.168 8.240 0.041 0.000 0.438 89 A N 1.170 124.014 122.820 0.041 0.000 1.877 89 A HA -0.254 4.085 4.320 0.031 0.000 0.216 89 A C 2.100 179.722 177.584 0.064 0.000 1.186 89 A CA 2.790 54.853 52.037 0.042 0.000 0.620 89 A CB -0.922 18.098 19.000 0.033 0.000 0.822 89 A HN 0.108 8.171 8.150 0.040 0.111 0.443 90 L N -1.990 119.289 121.223 0.094 0.000 2.013 90 L HA -0.541 3.876 4.340 0.128 0.000 0.212 90 L C 2.237 179.173 176.870 0.111 0.000 1.073 90 L CA 3.320 58.242 54.840 0.137 0.000 0.753 90 L CB -0.287 41.914 42.059 0.237 0.000 0.890 90 L HN -0.363 7.924 8.230 0.096 0.000 0.432 91 N N -1.346 117.400 118.700 0.077 0.000 2.244 91 N HA -0.185 4.635 4.740 0.036 -0.058 0.183 91 N C 2.348 177.878 175.510 0.034 0.000 1.016 91 N CA 3.079 56.153 53.050 0.039 0.000 0.866 91 N CB -0.183 38.310 38.487 0.011 0.000 0.980 91 N HN 0.002 8.427 8.380 0.076 0.000 0.430 92 A N -1.010 121.832 122.820 0.037 0.000 2.066 92 A HA -0.120 4.213 4.320 0.022 0.000 0.218 92 A C 0.916 178.520 177.584 0.034 0.000 1.157 92 A CA 2.336 54.390 52.037 0.029 0.000 0.670 92 A CB -0.347 18.668 19.000 0.025 0.000 0.804 92 A HN -0.282 7.764 8.150 0.042 0.130 0.453 93 L N -2.175 119.076 121.223 0.047 0.000 2.269 93 L HA -0.020 4.346 4.340 0.042 0.000 0.200 93 L C 2.188 179.090 176.870 0.054 0.000 1.069 93 L CA 2.005 56.876 54.840 0.051 0.000 0.804 93 L CB 0.951 43.048 42.059 0.063 0.000 0.987 93 L HN -0.202 7.912 8.230 0.057 0.150 0.468 94 T N -5.905 108.689 114.554 0.065 0.000 3.235 94 T HA -0.067 4.319 4.350 0.059 0.000 0.251 94 T C 0.135 174.860 174.700 0.042 0.000 1.060 94 T CA -0.021 62.117 62.100 0.064 0.000 0.949 94 T CB 0.458 69.385 68.868 0.098 0.000 1.020 94 T HN 0.162 8.338 8.240 0.076 0.109 0.564 95 E N -0.473 119.746 120.200 0.032 0.000 2.539 95 E HA -0.397 4.010 4.350 0.016 -0.048 0.253 95 E C -0.330 176.274 176.600 0.007 0.000 1.145 95 E CA 0.780 57.191 56.400 0.018 0.000 0.738 95 E CB -1.606 28.104 29.700 0.015 0.000 1.308 95 E HN -0.400 7.882 8.360 0.036 0.100 0.409 96 G N -4.338 104.466 108.800 0.006 0.000 2.298 96 G HA2 -0.380 3.714 3.960 -0.035 0.000 0.287 96 G HA3 -0.380 3.563 3.960 -0.028 0.000 0.287 96 G C -0.751 174.127 174.900 -0.036 0.000 1.075 96 G CA 0.357 45.443 45.100 -0.024 0.000 0.960 96 G HN -0.304 7.884 8.290 0.022 0.115 0.502 97 K N 0.142 120.535 120.400 -0.012 0.000 2.464 97 K HA 0.249 4.553 4.320 -0.026 0.000 0.252 97 K C -0.724 175.876 176.600 0.001 0.000 1.000 97 K CA -1.339 54.944 56.287 -0.007 0.000 0.951 97 K CB 0.524 33.037 32.500 0.020 0.000 1.183 97 K HN -0.677 7.582 8.250 0.016 0.000 0.445 98 K N 1.256 121.618 120.400 -0.064 0.000 2.387 98 K HA 0.025 4.370 4.320 0.040 0.000 0.198 98 K C -0.483 176.141 176.600 0.040 0.000 1.022 98 K CA 0.095 56.346 56.287 -0.061 0.000 1.128 98 K CB 0.280 32.612 32.500 -0.280 0.000 0.853 98 K HN 0.410 8.610 8.250 -0.084 0.000 0.523 99 D N -1.609 118.808 120.400 0.029 0.000 2.395 99 D HA 0.100 4.762 4.640 0.037 0.000 0.226 99 D C -0.943 175.388 176.300 0.053 0.000 1.146 99 D CA -0.014 54.007 54.000 0.035 0.000 0.830 99 D CB -0.553 40.255 40.800 0.015 0.000 0.958 99 D HN 0.125 8.423 8.370 0.015 0.081 0.501 100 T N 1.147 115.750 114.554 0.081 0.000 2.807 100 T HA 0.248 4.635 4.350 0.062 0.000 0.279 100 T C -0.979 173.781 174.700 0.100 0.000 0.993 100 T CA -0.805 61.344 62.100 0.081 0.000 0.970 100 T CB 2.491 71.407 68.868 0.080 0.000 0.950 100 T HN -0.718 7.482 8.240 0.106 0.104 0.441 101 T N 7.668 122.275 114.554 0.088 0.000 2.800 101 T HA -0.136 4.507 4.350 0.104 -0.231 0.266 101 T C -0.460 174.328 174.700 0.148 0.000 0.939 101 T CA 1.359 63.528 62.100 0.116 0.000 1.199 101 T CB -0.412 68.535 68.868 0.132 0.000 0.899 101 T HN 0.315 8.598 8.240 0.072 0.000 0.555 102 I N 6.867 127.519 120.570 0.137 0.000 2.359 102 I HA 0.086 4.483 4.170 0.116 -0.157 0.294 102 I C -0.752 175.479 176.117 0.190 0.000 0.987 102 I CA -0.683 60.697 61.300 0.134 0.000 1.225 102 I CB 1.832 39.877 38.000 0.075 0.000 1.366 102 I HN -0.127 8.149 8.210 0.110 0.000 0.466 103 F N 6.736 126.559 119.950 -0.210 0.000 2.410 103 F HA 0.278 4.971 4.527 -0.117 -0.236 0.348 103 F C -0.780 175.054 175.800 0.057 0.000 1.106 103 F CA -1.595 56.265 58.000 -0.233 0.000 1.163 103 F CB 1.301 39.804 39.000 -0.827 0.000 1.129 103 F HN 0.103 8.478 8.300 0.124 0.000 0.516 104 F N 7.058 127.016 119.950 0.013 0.000 2.313 104 F HA 0.291 4.864 4.527 0.076 0.000 0.369 104 F C -1.721 174.143 175.800 0.107 0.000 1.109 104 F CA -1.824 56.201 58.000 0.042 0.000 1.132 104 F CB 1.244 40.214 39.000 -0.051 0.000 1.291 104 F HN 0.248 8.621 8.300 0.122 0.000 0.496 105 R N 8.083 128.529 120.500 -0.090 0.000 2.215 105 R HA 0.232 4.574 4.340 0.004 0.000 0.336 105 R C -2.141 173.970 176.300 -0.315 0.000 0.996 105 R CA -1.139 54.914 56.100 -0.079 0.000 0.847 105 R CB 2.147 32.481 30.300 0.058 0.000 1.127 105 R HN -0.077 8.062 8.270 -0.048 0.102 0.465 106 A N 6.063 128.730 122.820 -0.255 0.000 2.288 106 A HA 0.184 4.321 4.320 -0.304 0.000 0.320 106 A C -1.147 176.374 177.584 -0.105 0.000 1.217 106 A CA -1.521 50.377 52.037 -0.232 0.000 0.840 106 A CB 1.809 20.703 19.000 -0.177 0.000 1.179 106 A HN 0.389 8.451 8.150 -0.146 0.000 0.504 107 D N 3.190 123.536 120.400 -0.089 0.000 2.406 107 D HA -0.187 4.421 4.640 -0.053 0.000 0.234 107 D C 1.050 177.332 176.300 -0.029 0.000 1.196 107 D CA 0.760 54.729 54.000 -0.052 0.000 0.881 107 D CB 1.083 41.859 40.800 -0.041 0.000 1.205 107 D HN -0.302 8.003 8.370 -0.108 0.000 0.453 108 K N -1.135 119.253 120.400 -0.020 0.000 2.486 108 K HA -0.152 4.166 4.320 -0.003 0.000 0.194 108 K C -0.046 176.553 176.600 -0.001 0.000 1.033 108 K CA 1.295 57.577 56.287 -0.008 0.000 1.004 108 K CB 0.113 32.609 32.500 -0.007 0.000 0.798 108 K HN 0.116 8.352 8.250 -0.024 0.000 0.495 109 T N -1.953 112.598 114.554 -0.004 0.000 3.258 109 T HA 0.075 4.429 4.350 0.006 0.000 0.263 109 T C -0.207 174.498 174.700 0.008 0.000 0.983 109 T CA -0.700 61.402 62.100 0.003 0.000 0.907 109 T CB -0.308 68.560 68.868 -0.000 0.000 1.096 109 T HN -0.340 7.817 8.240 -0.011 0.077 0.556 110 V N 2.427 122.348 119.914 0.012 0.000 2.567 110 V HA -0.072 4.058 4.120 0.016 0.000 0.289 110 V C -0.344 175.776 176.094 0.042 0.000 1.049 110 V CA 0.016 62.328 62.300 0.021 0.000 0.969 110 V CB 1.221 33.054 31.823 0.018 0.000 0.995 110 V HN -0.662 7.446 8.190 0.010 0.088 0.471 111 D N 4.593 125.022 120.400 0.048 0.000 2.432 111 D HA 0.168 4.857 4.640 0.082 0.000 0.258 111 D C 0.408 176.778 176.300 0.116 0.000 1.146 111 D CA -0.537 53.508 54.000 0.075 0.000 1.015 111 D CB 2.123 42.958 40.800 0.057 0.000 1.107 111 D HN -0.093 8.298 8.370 0.034 0.000 0.529 112 Y N 1.012 121.319 120.300 0.012 0.000 2.314 112 Y HA -0.257 4.302 4.550 0.015 0.000 0.293 112 Y C 0.953 176.861 175.900 0.013 0.000 1.129 112 Y CA 3.032 61.139 58.100 0.012 0.000 1.201 112 Y CB 0.522 38.987 38.460 0.010 0.000 0.999 112 Y HN 0.277 8.697 8.280 0.233 0.000 0.541 113 E N -1.556 118.564 120.200 -0.134 0.000 2.150 113 E HA -0.249 3.865 4.350 -0.393 0.000 0.193 113 E C 1.740 178.250 176.600 -0.149 0.000 0.985 113 E CA 3.860 60.132 56.400 -0.213 0.000 0.814 113 E CB -0.826 28.825 29.700 -0.081 0.000 0.752 113 E HN 0.448 8.809 8.360 0.029 0.016 0.466 114 T N 0.637 115.152 114.554 -0.066 0.000 2.701 114 T HA -0.318 4.016 4.350 -0.027 0.000 0.263 114 T C 1.517 176.205 174.700 -0.020 0.000 1.040 114 T CA 4.151 66.236 62.100 -0.026 0.000 1.147 114 T CB -0.218 68.656 68.868 0.009 0.000 0.865 114 T HN -0.280 7.832 8.240 -0.032 0.108 0.426 115 L N -1.234 119.984 121.223 -0.008 0.000 2.191 115 L HA -0.165 4.233 4.340 0.097 0.000 0.212 115 L C 1.774 178.603 176.870 -0.068 0.000 1.103 115 L CA 2.982 57.837 54.840 0.026 0.000 0.769 115 L CB -0.987 41.119 42.059 0.077 0.000 0.908 115 L HN -0.513 7.717 8.230 -0.000 0.000 0.438 116 M N -0.910 118.578 119.600 -0.187 0.000 2.288 116 M HA -0.248 4.115 4.480 -0.195 0.000 0.266 116 M C 1.665 177.866 176.300 -0.166 0.000 1.072 116 M CA 3.476 58.630 55.300 -0.244 0.000 1.132 116 M CB -0.086 32.231 32.600 -0.473 0.000 1.386 116 M HN -0.408 7.621 8.290 -0.231 0.123 0.432 117 K N -0.229 120.095 120.400 -0.126 0.000 2.044 117 K HA -0.229 4.040 4.320 -0.085 0.000 0.204 117 K C 2.543 179.099 176.600 -0.074 0.000 1.049 117 K CA 3.112 59.349 56.287 -0.083 0.000 0.945 117 K CB 0.033 32.500 32.500 -0.054 0.000 0.724 117 K HN -0.555 7.490 8.250 -0.124 0.131 0.440 118 V N -3.154 116.731 119.914 -0.049 0.000 2.392 118 V HA -0.492 3.615 4.120 -0.022 0.000 0.249 118 V C 1.798 177.763 176.094 -0.216 0.000 1.059 118 V CA 3.951 66.222 62.300 -0.050 0.000 1.051 118 V CB -0.385 31.515 31.823 0.128 0.000 0.658 118 V HN 0.070 8.245 8.190 -0.025 0.000 0.455 119 M N -0.313 119.125 119.600 -0.270 0.000 2.077 119 M HA -0.329 3.775 4.480 -0.628 0.000 0.261 119 M C 2.026 178.021 176.300 -0.508 0.000 1.070 119 M CA 3.444 58.443 55.300 -0.503 0.000 1.125 119 M CB -0.897 31.438 32.600 -0.440 0.000 1.339 119 M HN -0.607 7.561 8.290 -0.184 0.011 0.409 120 D N -1.003 119.246 120.400 -0.250 0.000 2.218 120 D HA -0.173 4.453 4.640 -0.024 0.000 0.204 120 D C 2.636 178.916 176.300 -0.034 0.000 0.976 120 D CA 3.618 57.564 54.000 -0.089 0.000 0.853 120 D CB -0.068 40.702 40.800 -0.049 0.000 0.939 120 D HN -0.469 7.777 8.370 -0.206 0.000 0.481 121 T N 2.064 116.581 114.554 -0.062 0.000 2.732 121 T HA -0.216 4.140 4.350 0.010 0.000 0.261 121 T C 1.797 176.518 174.700 0.034 0.000 1.040 121 T CA 4.546 66.641 62.100 -0.009 0.000 1.145 121 T CB -0.002 68.860 68.868 -0.009 0.000 0.866 121 T HN 0.034 8.095 8.240 -0.105 0.116 0.427 122 L N -1.143 120.075 121.223 -0.008 0.000 2.201 122 L HA -0.167 4.349 4.340 0.293 0.000 0.212 122 L C 0.892 177.899 176.870 0.228 0.000 1.105 122 L CA 3.140 58.057 54.840 0.128 0.000 0.775 122 L CB -0.660 41.324 42.059 -0.125 0.000 0.913 122 L HN -0.309 7.851 8.230 -0.116 0.000 0.440 123 H N -2.444 116.638 119.070 0.021 0.000 2.326 123 H HA -0.142 4.427 4.556 0.022 0.000 0.301 123 H C 2.748 178.083 175.328 0.011 0.000 1.081 123 H CA 1.693 57.747 56.048 0.011 0.000 1.334 123 H CB 0.853 30.606 29.762 -0.015 0.000 1.385 123 H HN -0.072 8.198 8.280 0.029 0.027 0.504 124 Q N -0.705 119.181 119.800 0.142 0.000 2.369 124 Q HA -0.111 4.257 4.340 0.047 0.000 0.206 124 Q C 0.831 176.853 176.000 0.036 0.000 0.963 124 Q CA 2.074 57.916 55.803 0.064 0.000 0.894 124 Q CB -0.297 28.468 28.738 0.046 0.000 0.965 124 Q HN -0.279 8.077 8.270 0.144 0.000 0.475 125 A N -2.855 119.998 122.820 0.055 0.000 2.415 125 A HA 0.281 4.589 4.320 -0.019 0.000 0.248 125 A C -1.047 176.480 177.584 -0.094 0.000 1.299 125 A CA -0.755 51.283 52.037 0.002 0.000 0.899 125 A CB -0.124 18.906 19.000 0.051 0.000 0.997 125 A HN -0.396 7.664 8.150 0.101 0.150 0.506 126 G N -2.317 106.458 108.800 -0.041 0.000 2.662 126 G HA2 -0.340 3.586 3.960 -0.057 0.000 0.236 126 G HA3 -0.340 3.493 3.960 -0.213 0.000 0.236 126 G C -1.988 172.922 174.900 0.016 0.000 1.212 126 G CA -0.345 44.699 45.100 -0.095 0.000 0.968 126 G HN -0.650 7.468 8.290 0.018 0.182 0.576 127 Y N -0.066 120.236 120.300 0.004 0.000 2.789 127 Y HA -0.378 4.173 4.550 0.002 0.000 0.100 127 Y C -0.549 175.352 175.900 0.003 0.000 1.859 127 Y CA 0.453 58.555 58.100 0.003 0.000 1.160 127 Y CB -2.365 36.091 38.460 -0.007 0.000 1.799 127 Y HN 0.118 8.167 8.280 -0.385 0.000 0.304 128 L N -0.801 120.494 121.223 0.120 0.000 2.808 128 L HA 0.170 4.536 4.340 0.044 0.000 0.246 128 L C 0.203 177.105 176.870 0.053 0.000 1.153 128 L CA -0.396 54.477 54.840 0.055 0.000 0.956 128 L CB -0.322 41.744 42.059 0.011 0.000 1.270 128 L HN -0.083 8.209 8.230 0.103 0.000 0.528 129 K N -0.154 120.297 120.400 0.086 0.000 2.992 129 K HA 0.173 4.514 4.320 0.036 0.000 0.178 129 K C -2.215 174.421 176.600 0.059 0.000 1.122 129 K CA -0.976 55.348 56.287 0.061 0.000 0.926 129 K CB 0.577 33.115 32.500 0.063 0.000 1.121 129 K HN -0.202 8.068 8.250 0.140 0.064 0.610 130 I N 1.874 122.452 120.570 0.015 0.000 2.354 130 I HA 0.390 4.695 4.170 -0.009 -0.140 0.286 130 I C 0.650 176.708 176.117 -0.099 0.000 1.007 130 I CA -2.507 58.770 61.300 -0.038 0.000 1.167 130 I CB 0.066 38.000 38.000 -0.111 0.000 1.320 130 I HN -0.245 7.972 8.210 0.012 0.000 0.458 131 G N 5.960 114.659 108.800 -0.168 0.000 2.406 131 G HA2 0.005 3.775 3.960 -0.317 0.000 0.251 131 G HA3 0.005 3.497 3.960 -0.780 0.000 0.251 131 G C -1.806 172.753 174.900 -0.567 0.000 1.271 131 G CA -0.676 44.143 45.100 -0.469 0.000 0.859 131 G HN 0.002 8.167 8.290 -0.062 0.088 0.540 132 L N 5.059 126.021 121.223 -0.436 0.000 2.302 132 L HA 0.120 4.367 4.340 -0.154 0.000 0.285 132 L C -0.498 176.184 176.870 -0.314 0.000 1.090 132 L CA -0.984 53.700 54.840 -0.259 0.000 0.866 132 L CB 0.560 42.549 42.059 -0.117 0.000 1.244 132 L HN 0.330 8.339 8.230 -0.369 0.000 0.435 133 V N 5.937 125.687 119.914 -0.274 0.000 2.694 133 V HA -0.145 3.929 4.120 -0.077 0.000 0.306 133 V C 0.511 176.628 176.094 0.039 0.000 1.054 133 V CA 1.159 63.442 62.300 -0.027 0.000 1.161 133 V CB 0.961 32.974 31.823 0.317 0.000 0.916 133 V HN -0.440 7.622 8.190 -0.215 0.000 0.490 134 G N 7.955 116.801 108.800 0.078 0.000 2.356 134 G HA2 -0.325 3.674 3.960 0.065 0.000 0.296 134 G HA3 -0.325 3.673 3.960 0.063 0.000 0.296 134 G C -1.029 173.885 174.900 0.023 0.000 1.022 134 G CA 0.693 45.827 45.100 0.058 0.000 0.961 134 G HN 0.491 8.858 8.290 0.128 0.000 0.510 135 E N -1.559 118.640 120.200 -0.002 0.000 2.558 135 E HA 0.096 4.447 4.350 0.002 0.000 0.345 135 E C -2.523 174.061 176.600 -0.027 0.000 0.928 135 E CA 0.175 56.569 56.400 -0.010 0.000 0.774 135 E CB 2.006 31.701 29.700 -0.008 0.000 1.462 135 E HN -0.559 7.787 8.360 -0.013 0.006 0.387 136 E N 3.339 123.532 120.200 -0.012 0.000 3.575 136 E HA 0.183 4.517 4.350 -0.027 0.000 0.201 136 E C -1.445 175.152 176.600 -0.005 0.000 0.999 136 E CA -0.835 55.557 56.400 -0.014 0.000 1.315 136 E CB 0.807 30.505 29.700 -0.004 0.000 1.146 136 E HN 0.258 8.617 8.360 -0.002 0.000 0.453 137 T N 0.977 115.529 114.554 -0.004 0.000 2.863 137 T HA 0.272 4.623 4.350 0.000 0.000 0.285 137 T C -1.374 173.326 174.700 -0.000 0.000 1.009 137 T CA -0.635 61.465 62.100 -0.000 0.000 0.989 137 T CB 0.901 69.770 68.868 0.003 0.000 1.004 137 T HN -0.407 7.830 8.240 -0.006 0.000 0.455 138 A N 2.382 125.202 122.820 0.001 0.000 2.330 138 A HA 0.316 4.638 4.320 0.002 0.000 0.329 138 A C -1.198 176.387 177.584 0.003 0.000 1.135 138 A CA -0.428 51.610 52.037 0.001 0.000 0.817 138 A CB 1.261 20.261 19.000 0.000 0.000 1.269 138 A HN 0.108 8.258 8.150 0.001 0.000 0.469 139 K N -0.375 120.027 120.400 0.004 0.000 2.546 139 K HA 0.316 4.638 4.320 0.002 0.000 0.264 139 K C -1.713 174.890 176.600 0.004 0.000 0.937 139 K CA 0.004 56.293 56.287 0.003 0.000 0.833 139 K CB 2.248 34.750 32.500 0.003 0.000 1.378 139 K HN 0.421 8.674 8.250 0.005 0.000 0.432 140 A N 2.100 124.922 122.820 0.003 0.000 2.604 140 A HA 0.778 5.100 4.320 0.004 0.000 0.295 140 A C -1.799 175.786 177.584 0.002 0.000 1.067 140 A CA -0.443 51.596 52.037 0.003 0.000 0.683 140 A CB 2.121 21.123 19.000 0.003 0.000 1.281 140 A HN 0.551 8.702 8.150 0.002 0.000 0.407 141 K N 0.000 120.401 120.400 0.002 0.000 2.780 141 K HA 0.000 4.320 4.320 0.000 0.000 0.191 141 K CA 0.000 56.288 56.287 0.001 0.000 0.838 141 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 141 K HN 0.000 8.252 8.250 0.003 0.000 0.543