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 1tu2_3_A DATA FIRST_RESID 1 DATA SEQUENCE ETYTVKLGSD KGLLVFEPAK LTIKPGDTVE FLNNKVPPHN VVFDAALNPA DATA SEQUENCE KSADLAKSLS HKQLLMSPGQ STSTTFPADA PAGEYTFYCE PHRGAGMVGK DATA SEQUENCE ITVAG 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 E HA 0.000 4.156 4.350 -0.323 0.000 0.291 1 E C 0.000 176.022 176.600 -0.964 0.000 1.382 1 E CA 0.000 56.050 56.400 -0.583 0.000 0.976 1 E CB 0.000 29.621 29.700 -0.132 0.000 0.812 2 T N 3.586 117.875 114.554 -0.441 0.000 3.058 2 T HA -0.122 4.149 4.350 -0.360 -0.137 0.249 2 T C -0.976 173.637 174.700 -0.145 0.000 0.949 2 T CA 1.529 63.442 62.100 -0.311 0.000 1.204 2 T CB -0.978 67.796 68.868 -0.157 0.000 0.963 2 T HN 0.187 8.271 8.240 -0.260 0.000 0.634 3 Y N 6.321 126.562 120.300 -0.098 0.000 2.432 3 Y HA 0.190 4.698 4.550 -0.070 0.000 0.322 3 Y C -0.459 175.359 175.900 -0.137 0.000 1.246 3 Y CA -3.219 54.825 58.100 -0.093 0.000 1.268 3 Y CB 2.079 40.494 38.460 -0.074 0.000 1.276 3 Y HN -0.267 7.714 8.280 -0.498 0.000 0.499 4 T N 1.004 115.598 114.554 0.066 0.000 2.758 4 T HA 0.272 4.561 4.350 -0.102 0.000 0.285 4 T C -0.349 174.324 174.700 -0.045 0.000 0.981 4 T CA -1.128 60.951 62.100 -0.035 0.000 0.965 4 T CB 0.151 69.007 68.868 -0.020 0.000 0.927 4 T HN 0.215 8.514 8.240 0.098 0.000 0.448 5 V N 11.775 131.624 119.914 -0.107 0.000 2.288 5 V HA 0.069 4.163 4.120 -0.044 0.000 0.266 5 V C -0.762 175.299 176.094 -0.054 0.000 1.048 5 V CA -0.782 61.466 62.300 -0.086 0.000 0.842 5 V CB 0.625 32.366 31.823 -0.138 0.000 1.064 5 V HN 0.830 8.912 8.190 -0.179 0.000 0.472 6 K N 8.199 128.586 120.400 -0.023 0.000 2.360 6 K HA -0.153 4.166 4.320 -0.002 0.000 0.225 6 K C -0.272 176.333 176.600 0.008 0.000 1.246 6 K CA -1.208 55.079 56.287 -0.001 0.000 1.198 6 K CB -2.540 29.967 32.500 0.012 0.000 1.348 6 K HN 0.442 8.685 8.250 -0.012 0.000 0.232 7 L N 0.658 121.874 121.223 -0.012 0.000 7.375 7 L HA -0.443 4.050 4.340 0.255 0.000 0.332 7 L C -0.477 176.330 176.870 -0.105 0.000 1.757 7 L CA 0.988 55.843 54.840 0.025 0.000 0.694 7 L CB -3.067 38.956 42.059 -0.059 0.000 1.435 7 L HN 0.307 8.465 8.230 -0.013 0.064 0.259 8 G N -1.628 107.221 108.800 0.082 0.000 2.798 8 G HA2 -0.222 3.950 3.960 0.076 0.000 0.167 8 G HA3 -0.222 3.713 3.960 -0.042 0.000 0.167 8 G C 0.086 175.005 174.900 0.031 0.000 1.082 8 G CA -0.750 44.368 45.100 0.031 0.000 0.905 8 G HN -0.248 8.139 8.290 0.199 0.023 0.514 9 S N -1.202 114.535 115.700 0.062 0.000 3.308 9 S HA -0.527 3.968 4.470 0.042 0.000 0.199 9 S C 0.902 175.518 174.600 0.026 0.000 0.439 9 S CA 1.275 59.502 58.200 0.044 0.000 1.361 9 S CB -1.055 62.174 63.200 0.049 0.000 0.698 9 S HN -0.393 7.981 8.310 0.107 0.000 0.278 10 D N 1.640 122.053 120.400 0.021 0.000 4.253 10 D HA -0.398 4.255 4.640 0.021 0.000 0.384 10 D C 0.076 176.387 176.300 0.019 0.000 1.474 10 D CA 3.574 57.585 54.000 0.019 0.000 1.346 10 D CB -0.611 40.200 40.800 0.018 0.000 0.619 10 D HN 0.178 8.523 8.370 0.018 0.036 0.901 11 K N 0.407 120.817 120.400 0.017 0.000 2.514 11 K HA 0.120 4.449 4.320 0.015 0.000 0.207 11 K C -1.132 175.476 176.600 0.013 0.000 1.035 11 K CA -1.130 55.166 56.287 0.014 0.000 1.113 11 K CB 0.321 32.828 32.500 0.012 0.000 0.846 11 K HN -0.128 8.102 8.250 0.017 0.031 0.491 12 G N -1.099 107.710 108.800 0.015 0.000 2.487 12 G HA2 0.206 4.172 3.960 0.011 0.000 0.212 12 G HA3 0.206 4.176 3.960 0.018 0.000 0.212 12 G C -1.871 173.036 174.900 0.011 0.000 1.988 12 G CA -0.098 45.011 45.100 0.014 0.000 0.724 12 G HN 0.058 8.168 8.290 0.018 0.191 0.755 13 L N -2.355 118.877 121.223 0.014 0.000 2.669 13 L HA 0.516 4.856 4.340 -0.000 0.000 0.255 13 L C -0.850 176.023 176.870 0.005 0.000 1.123 13 L CA -1.236 53.607 54.840 0.004 0.000 0.941 13 L CB 2.540 44.598 42.059 -0.001 0.000 1.552 13 L HN -0.252 7.991 8.230 0.022 0.000 0.394 14 L N 0.852 122.065 121.223 -0.017 0.000 2.974 14 L HA -0.017 4.314 4.340 -0.015 0.000 0.250 14 L C -1.382 175.481 176.870 -0.012 0.000 1.376 14 L CA 0.435 55.257 54.840 -0.030 0.000 1.170 14 L CB -1.782 40.219 42.059 -0.096 0.000 1.577 14 L HN 0.148 8.362 8.230 -0.027 0.000 0.429 15 V N -1.295 118.646 119.914 0.045 0.000 3.096 15 V HA 0.273 4.501 4.120 -0.008 -0.113 0.319 15 V C -1.554 174.744 176.094 0.339 0.000 1.103 15 V CA -3.207 59.146 62.300 0.088 0.000 1.016 15 V CB 3.129 34.984 31.823 0.053 0.000 1.090 15 V HN -0.203 7.906 8.190 0.049 0.110 0.449 16 F N 3.251 123.225 119.950 0.041 0.000 2.395 16 F HA 0.324 4.930 4.527 0.132 0.000 0.347 16 F C -1.299 174.555 175.800 0.090 0.000 1.157 16 F CA -3.347 54.713 58.000 0.100 0.000 1.272 16 F CB -1.672 37.398 39.000 0.115 0.000 1.607 16 F HN -0.151 8.283 8.300 0.222 0.000 0.571 17 E N 3.224 123.558 120.200 0.223 0.000 2.266 17 E HA 0.320 4.819 4.350 0.128 -0.072 0.277 17 E C -1.459 175.203 176.600 0.104 0.000 1.018 17 E CA -2.667 53.812 56.400 0.132 0.000 0.840 17 E CB 1.130 30.880 29.700 0.084 0.000 1.082 17 E HN -0.407 8.080 8.360 0.213 0.000 0.395 18 P HA 0.157 4.622 4.420 0.074 0.000 0.232 18 P C -0.618 176.744 177.300 0.104 0.000 1.814 18 P CA -0.778 62.369 63.100 0.079 0.000 1.085 18 P CB -0.638 31.089 31.700 0.045 0.000 1.901 19 A N 4.002 126.903 122.820 0.135 0.000 1.858 19 A HA -0.524 3.951 4.320 0.186 -0.042 0.282 19 A C -0.377 177.263 177.584 0.095 0.000 2.983 19 A CA 2.596 54.709 52.037 0.127 0.000 0.810 19 A CB -0.408 18.631 19.000 0.066 0.000 0.802 19 A HN 0.576 8.729 8.150 0.149 0.086 0.593 20 K N -3.190 117.255 120.400 0.075 0.000 2.403 20 K HA 0.239 4.591 4.320 0.054 0.000 0.235 20 K C -1.096 175.556 176.600 0.086 0.000 1.142 20 K CA -2.301 54.022 56.287 0.059 0.000 1.114 20 K CB -1.326 31.186 32.500 0.020 0.000 1.777 20 K HN -0.219 8.010 8.250 0.065 0.060 0.424 21 L N 4.555 125.872 121.223 0.156 0.000 2.456 21 L HA 0.044 4.445 4.340 0.101 0.000 0.277 21 L C -1.077 175.852 176.870 0.099 0.000 1.124 21 L CA 0.020 54.947 54.840 0.145 0.000 0.880 21 L CB 0.495 42.689 42.059 0.225 0.000 1.192 21 L HN -0.228 8.141 8.230 0.232 0.000 0.463 22 T N 9.963 124.550 114.554 0.055 0.000 3.414 22 T HA 0.054 4.578 4.350 -0.007 -0.178 0.304 22 T C -0.058 174.666 174.700 0.041 0.000 1.241 22 T CA 0.123 62.234 62.100 0.018 0.000 1.076 22 T CB -1.364 67.504 68.868 0.000 0.000 1.134 22 T HN 0.145 8.412 8.240 0.045 0.000 0.759 23 I N 0.016 120.613 120.570 0.044 0.000 3.418 23 I HA 0.207 4.485 4.170 0.180 0.000 0.279 23 I C -1.717 174.405 176.117 0.007 0.000 1.143 23 I CA -1.238 60.107 61.300 0.075 0.000 0.983 23 I CB 1.517 39.541 38.000 0.041 0.000 1.558 23 I HN -0.613 7.578 8.210 0.020 0.031 0.766 24 K N -2.566 117.845 120.400 0.018 0.000 2.211 24 K HA 0.426 4.740 4.320 -0.009 0.000 0.237 24 K C -2.234 174.352 176.600 -0.022 0.000 1.002 24 K CA -3.344 52.944 56.287 0.002 0.000 0.885 24 K CB 0.219 32.739 32.500 0.034 0.000 1.136 24 K HN 0.169 8.830 8.250 0.044 -0.385 0.448 25 P HA -0.215 4.222 4.420 0.028 0.000 0.238 25 P C -0.843 176.505 177.300 0.079 0.000 1.434 25 P CA 0.980 64.102 63.100 0.036 0.000 1.292 25 P CB -1.112 30.618 31.700 0.050 0.000 1.804 26 G N 2.410 111.282 108.800 0.121 0.000 4.172 26 G HA2 -0.213 4.158 3.960 0.282 0.000 0.204 26 G HA3 -0.213 3.814 3.960 0.110 0.000 0.204 26 G C -1.723 173.323 174.900 0.243 0.000 1.256 26 G CA 0.413 45.634 45.100 0.202 0.000 0.886 26 G HN 0.195 8.491 8.290 0.042 0.020 0.344 27 D N 3.909 124.362 120.400 0.088 0.000 8.089 27 D HA -0.278 4.295 4.640 -0.207 -0.057 0.148 27 D C 0.434 176.705 176.300 -0.048 0.000 1.326 27 D CA 1.286 55.246 54.000 -0.066 0.000 0.871 27 D CB -0.768 39.944 40.800 -0.145 0.000 1.699 27 D HN -0.278 8.117 8.370 0.041 0.000 0.977 28 T N 3.612 118.077 114.554 -0.149 0.000 3.920 28 T HA -0.190 4.064 4.350 -0.160 0.000 0.254 28 T C -0.195 174.343 174.700 -0.270 0.000 1.059 28 T CA 0.402 62.392 62.100 -0.183 0.000 0.960 28 T CB -1.336 67.436 68.868 -0.160 0.000 1.120 28 T HN 0.306 8.450 8.240 -0.161 0.000 0.629 29 V N 2.246 121.973 119.914 -0.312 0.000 2.928 29 V HA -0.381 3.776 4.120 -0.347 -0.246 0.307 29 V C -0.594 175.174 176.094 -0.545 0.000 1.105 29 V CA 1.812 63.880 62.300 -0.388 0.000 1.223 29 V CB 0.665 32.288 31.823 -0.334 0.000 0.930 29 V HN 0.084 7.985 8.190 -0.241 0.145 0.499 30 E N 2.740 122.622 120.200 -0.530 0.000 2.221 30 E HA 0.899 5.018 4.350 -0.679 -0.176 0.268 30 E C -0.876 175.292 176.600 -0.721 0.000 0.933 30 E CA -2.857 53.193 56.400 -0.583 0.000 0.809 30 E CB 3.111 32.647 29.700 -0.274 0.000 1.190 30 E HN 0.671 8.804 8.360 -0.377 0.000 0.406 31 F N -0.017 119.860 119.950 -0.121 0.000 2.361 31 F HA 0.296 4.838 4.527 -0.160 -0.111 0.364 31 F C -0.872 174.904 175.800 -0.041 0.000 1.117 31 F CA -1.453 56.486 58.000 -0.102 0.000 1.071 31 F CB 1.300 40.273 39.000 -0.044 0.000 1.188 31 F HN 0.885 8.998 8.300 -0.313 0.000 0.464 32 L N 4.581 125.865 121.223 0.102 0.000 2.262 32 L HA 0.266 4.816 4.340 0.081 -0.161 0.288 32 L C -1.389 175.539 176.870 0.097 0.000 1.035 32 L CA -1.264 53.621 54.840 0.075 0.000 0.820 32 L CB 2.023 44.094 42.059 0.021 0.000 1.204 32 L HN 0.746 9.016 8.230 0.067 0.000 0.424 33 N N 8.463 127.256 118.700 0.154 0.000 2.671 33 N HA -0.033 4.894 4.740 0.312 0.000 0.274 33 N C -0.402 175.198 175.510 0.151 0.000 1.188 33 N CA 0.568 53.762 53.050 0.240 0.000 1.065 33 N CB -0.643 38.014 38.487 0.284 0.000 1.415 33 N HN -0.007 8.461 8.380 0.147 0.000 0.511 34 N N 1.827 120.576 118.700 0.082 0.000 2.220 34 N HA -0.190 4.589 4.740 0.064 0.000 0.182 34 N C -0.154 175.408 175.510 0.087 0.000 1.023 34 N CA 1.944 55.033 53.050 0.064 0.000 0.856 34 N CB 0.449 38.952 38.487 0.027 0.000 0.997 34 N HN 0.061 8.429 8.380 0.015 0.021 0.429 35 K N -3.850 116.621 120.400 0.118 0.000 2.234 35 K HA 0.185 4.572 4.320 0.113 0.000 0.263 35 K C -1.336 175.399 176.600 0.225 0.000 1.006 35 K CA -1.662 54.702 56.287 0.128 0.000 0.854 35 K CB 2.970 35.515 32.500 0.074 0.000 1.497 35 K HN -0.699 7.617 8.250 0.110 0.000 0.417 36 V N -2.075 117.928 119.914 0.148 0.000 5.694 36 V HA -0.352 3.822 4.120 0.089 0.000 0.124 36 V C -2.364 173.847 176.094 0.196 0.000 0.737 36 V CA 0.533 62.911 62.300 0.130 0.000 0.498 36 V CB -2.042 29.811 31.823 0.050 0.000 0.174 36 V HN 0.070 8.319 8.190 0.098 0.000 0.335 37 P HA 0.587 4.731 4.420 -0.460 0.000 0.289 37 P C -1.898 175.367 177.300 -0.059 0.000 1.300 37 P CA -2.413 60.676 63.100 -0.018 0.000 0.828 37 P CB 0.271 32.042 31.700 0.118 0.000 1.235 38 P HA 0.091 4.431 4.420 -0.133 0.000 0.283 38 P C -1.448 175.552 177.300 -0.499 0.000 1.278 38 P CA -0.677 62.292 63.100 -0.218 0.000 0.834 38 P CB 2.016 33.689 31.700 -0.045 0.000 1.150 39 H N -0.106 119.072 119.070 0.179 0.000 2.632 39 H HA 0.367 4.998 4.556 0.125 0.000 0.258 39 H C -1.603 173.846 175.328 0.201 0.000 1.278 39 H CA -1.100 55.075 56.048 0.212 0.000 1.352 39 H CB 0.065 30.039 29.762 0.353 0.000 1.418 39 H HN 0.358 9.121 8.280 0.192 -0.367 0.513 40 N N 1.930 120.743 118.700 0.188 0.000 2.443 40 N HA 0.118 5.112 4.740 0.423 0.000 0.295 40 N C -1.434 174.196 175.510 0.200 0.000 1.076 40 N CA -0.863 52.331 53.050 0.242 0.000 0.919 40 N CB 2.120 40.624 38.487 0.028 0.000 1.176 40 N HN -0.063 8.352 8.380 0.058 0.000 0.487 41 V N -1.222 118.820 119.914 0.212 0.000 2.378 41 V HA 0.739 5.247 4.120 0.293 -0.212 0.288 41 V C -0.819 175.472 176.094 0.328 0.000 1.016 41 V CA -2.314 60.125 62.300 0.232 0.000 0.840 41 V CB 1.163 33.057 31.823 0.118 0.000 0.994 41 V HN 0.176 8.554 8.190 0.313 0.000 0.431 42 V N -0.252 119.832 119.914 0.284 0.000 3.264 42 V HA 0.254 4.649 4.120 0.174 -0.171 0.304 42 V C -0.892 175.462 176.094 0.434 0.000 1.086 42 V CA -0.703 61.720 62.300 0.205 0.000 1.090 42 V CB 1.382 33.192 31.823 -0.021 0.000 1.112 42 V HN -0.604 7.763 8.190 0.295 0.000 0.472 43 F N 0.645 120.606 119.950 0.019 0.000 2.458 43 F HA 0.562 5.405 4.527 0.216 -0.187 0.336 43 F C 0.475 176.288 175.800 0.020 0.000 1.114 43 F CA -2.834 55.229 58.000 0.105 0.000 0.987 43 F CB 1.580 40.669 39.000 0.148 0.000 1.130 43 F HN -0.038 8.451 8.300 0.316 0.000 0.458 44 D N 6.089 126.538 120.400 0.083 0.000 2.422 44 D HA -0.224 4.379 4.640 -0.061 0.000 0.283 44 D C -0.165 176.189 176.300 0.090 0.000 1.428 44 D CA 1.863 55.886 54.000 0.038 0.000 1.117 44 D CB -0.285 40.551 40.800 0.061 0.000 1.120 44 D HN 0.443 8.821 8.370 0.013 0.000 0.543 45 A N 1.417 124.265 122.820 0.046 0.000 2.307 45 A HA -0.046 4.315 4.320 0.083 0.009 0.218 45 A C -1.474 176.130 177.584 0.033 0.000 1.228 45 A CA 1.352 53.420 52.037 0.052 0.000 0.857 45 A CB 0.130 19.146 19.000 0.028 0.000 0.897 45 A HN -0.226 7.919 8.150 -0.008 0.000 0.495 46 A N -3.735 119.100 122.820 0.024 0.000 2.068 46 A HA -0.012 4.323 4.320 0.026 0.000 0.206 46 A C -0.552 177.059 177.584 0.045 0.000 1.822 46 A CA 0.373 52.425 52.037 0.026 0.000 0.899 46 A CB 0.638 19.643 19.000 0.009 0.000 1.251 46 A HN -0.265 7.750 8.150 0.019 0.146 0.599 47 L N 0.790 122.047 121.223 0.057 0.000 2.480 47 L HA 0.080 4.448 4.340 0.047 0.000 0.243 47 L C -1.843 175.064 176.870 0.062 0.000 1.315 47 L CA -0.779 54.096 54.840 0.059 0.000 1.231 47 L CB -2.559 39.541 42.059 0.068 0.000 1.444 47 L HN -0.577 7.927 8.230 0.056 -0.241 0.409 48 N N -0.970 117.772 118.700 0.070 0.000 3.452 48 N HA 0.188 4.961 4.740 0.054 0.000 0.231 48 N C -1.909 173.657 175.510 0.093 0.000 1.264 48 N CA -0.859 52.243 53.050 0.088 0.000 0.928 48 N CB 1.068 39.649 38.487 0.158 0.000 1.547 48 N HN -0.883 7.535 8.380 0.064 0.000 0.509 49 P HA -0.248 4.209 4.420 0.061 0.000 0.216 49 P C -0.394 176.979 177.300 0.120 0.000 1.167 49 P CA 2.088 65.237 63.100 0.082 0.000 0.914 49 P CB 0.410 32.144 31.700 0.055 0.000 0.793 50 A N -1.293 121.646 122.820 0.199 0.000 3.173 50 A HA 0.216 4.615 4.320 0.132 0.000 0.304 50 A C -1.249 176.446 177.584 0.185 0.000 1.318 50 A CA -1.490 50.663 52.037 0.193 0.000 1.069 50 A CB -1.138 18.014 19.000 0.253 0.000 1.147 50 A HN 0.359 8.954 8.150 0.261 -0.288 0.547 51 K N 1.360 121.843 120.400 0.138 0.000 3.233 51 K HA -0.043 4.517 4.320 0.150 -0.151 0.283 51 K C -0.312 176.338 176.600 0.082 0.000 1.209 51 K CA -0.239 56.118 56.287 0.117 0.000 1.197 51 K CB -1.559 30.993 32.500 0.087 0.000 1.431 51 K HN -0.462 7.795 8.250 0.117 0.063 0.326 52 S N 1.484 117.231 115.700 0.078 0.000 2.312 52 S HA 0.170 4.664 4.470 0.040 0.000 0.211 52 S C 0.460 175.079 174.600 0.032 0.000 1.315 52 S CA -1.922 56.306 58.200 0.047 0.000 1.267 52 S CB -0.197 63.027 63.200 0.040 0.000 1.072 52 S HN 0.082 8.335 8.310 0.094 0.114 0.490 53 A N 3.828 126.674 122.820 0.043 0.000 1.968 53 A HA -0.517 3.828 4.320 0.042 0.000 0.227 53 A C 1.667 179.246 177.584 -0.009 0.000 1.381 53 A CA 3.503 55.556 52.037 0.028 0.000 0.697 53 A CB -0.455 18.561 19.000 0.027 0.000 0.836 53 A HN 0.402 8.587 8.150 0.058 0.000 0.497 54 D N -1.572 118.823 120.400 -0.007 0.000 2.220 54 D HA -0.384 4.241 4.640 -0.024 0.000 0.198 54 D C 1.946 178.231 176.300 -0.025 0.000 1.001 54 D CA 3.364 57.354 54.000 -0.017 0.000 0.875 54 D CB -0.376 40.419 40.800 -0.008 0.000 0.921 54 D HN 0.085 8.441 8.370 0.002 0.015 0.454 55 L N -4.416 116.794 121.223 -0.022 0.000 2.211 55 L HA -0.344 3.987 4.340 -0.015 0.000 0.216 55 L C 0.744 177.585 176.870 -0.048 0.000 1.092 55 L CA 2.772 57.595 54.840 -0.027 0.000 0.767 55 L CB -0.374 41.666 42.059 -0.032 0.000 0.894 55 L HN -0.137 8.046 8.230 -0.012 0.040 0.437 56 A N -7.061 115.715 122.820 -0.073 0.000 2.260 56 A HA 0.001 4.267 4.320 -0.089 0.000 0.153 56 A C 0.210 177.718 177.584 -0.126 0.000 1.906 56 A CA 0.179 52.151 52.037 -0.109 0.000 1.444 56 A CB 1.711 20.613 19.000 -0.164 0.000 1.615 56 A HN 0.086 8.140 8.150 -0.065 0.057 0.356 57 K N -2.253 118.074 120.400 -0.121 0.000 8.623 57 K HA -0.537 3.729 4.320 -0.089 0.000 0.494 57 K C 1.302 177.793 176.600 -0.182 0.000 0.366 57 K CA 2.944 59.162 56.287 -0.114 0.000 1.954 57 K CB -1.909 30.544 32.500 -0.078 0.000 0.699 57 K HN 0.509 8.698 8.250 -0.103 0.000 0.968 58 S N -0.785 114.798 115.700 -0.194 0.000 2.428 58 S HA -0.451 3.927 4.470 -0.153 0.000 0.240 58 S C 1.255 175.603 174.600 -0.419 0.000 1.036 58 S CA 3.298 61.359 58.200 -0.232 0.000 1.009 58 S CB -0.002 63.062 63.200 -0.227 0.000 0.803 58 S HN 0.177 8.307 8.310 -0.161 0.083 0.486 59 L N -4.700 116.185 121.223 -0.564 0.000 1.944 59 L HA -0.222 3.318 4.340 -1.333 0.000 0.218 59 L C 0.591 176.577 176.870 -1.472 0.000 1.075 59 L CA 2.045 56.214 54.840 -1.118 0.000 0.767 59 L CB -0.645 41.046 42.059 -0.613 0.000 0.890 59 L HN -0.402 7.530 8.230 -0.408 0.053 0.434 60 S N -1.584 113.767 115.700 -0.583 0.000 2.503 60 S HA -0.157 4.415 4.470 0.191 0.013 0.317 60 S C -0.215 174.359 174.600 -0.043 0.000 1.162 60 S CA 0.113 58.258 58.200 -0.091 0.000 1.124 60 S CB -0.598 62.635 63.200 0.055 0.000 1.207 60 S HN -0.545 7.497 8.310 -0.353 0.056 0.538 61 H N 8.433 127.458 119.070 -0.076 0.000 2.523 61 H HA 0.038 4.555 4.556 -0.065 0.000 0.317 61 H C -1.705 173.632 175.328 0.016 0.000 1.511 61 H CA 0.468 56.494 56.048 -0.037 0.000 1.499 61 H CB 1.882 31.639 29.762 -0.007 0.000 1.742 61 H HN 0.594 8.970 8.280 0.160 0.000 0.750 62 K N -4.545 115.212 120.400 -1.071 0.000 3.723 62 K HA -0.111 3.986 4.320 -0.371 0.000 0.461 62 K C -1.759 174.533 176.600 -0.513 0.000 1.156 62 K CA 0.114 56.067 56.287 -0.556 0.000 0.949 62 K CB 0.359 32.726 32.500 -0.222 0.000 1.327 62 K HN 0.024 6.480 8.250 -2.989 0.000 0.495 63 Q N -1.248 118.398 119.800 -0.256 0.000 2.043 63 Q HA -0.283 3.998 4.340 -0.098 0.000 0.267 63 Q C -1.520 174.441 176.000 -0.064 0.000 0.965 63 Q CA 0.146 55.868 55.803 -0.135 0.000 0.484 63 Q CB -0.881 27.784 28.738 -0.123 0.000 0.805 63 Q HN 0.497 8.976 8.270 -0.195 -0.326 0.329 64 L N -3.635 117.557 121.223 -0.052 0.000 3.677 64 L HA -0.439 3.965 4.340 -0.042 -0.089 0.593 64 L C -0.138 176.754 176.870 0.038 0.000 1.057 64 L CA 1.290 56.117 54.840 -0.022 0.000 0.993 64 L CB -2.082 39.960 42.059 -0.029 0.000 1.143 64 L HN 0.006 8.498 8.230 -0.075 -0.307 0.745 65 L N 1.554 122.832 121.223 0.091 0.000 2.451 65 L HA -0.088 4.341 4.340 0.148 0.000 0.272 65 L C 0.270 177.202 176.870 0.103 0.000 1.258 65 L CA -0.085 54.841 54.840 0.144 0.000 1.132 65 L CB -1.145 41.044 42.059 0.218 0.000 1.361 65 L HN -0.234 8.269 8.230 0.088 -0.220 0.438 66 M N 5.669 125.313 119.600 0.073 0.000 3.709 66 M HA -0.031 4.486 4.480 0.061 0.000 0.197 66 M C -0.696 175.643 176.300 0.066 0.000 1.511 66 M CA -0.842 54.494 55.300 0.060 0.000 1.688 66 M CB -2.732 29.892 32.600 0.040 0.000 1.109 66 M HN 0.061 8.366 8.290 0.066 0.024 0.561 67 S N 3.111 118.862 115.700 0.085 0.000 2.514 67 S HA 0.457 4.964 4.470 0.062 0.000 0.179 67 S C -1.693 172.958 174.600 0.086 0.000 1.409 67 S CA -2.333 55.915 58.200 0.079 0.000 1.138 67 S CB 0.559 63.810 63.200 0.085 0.000 1.217 67 S HN 0.499 8.776 8.310 0.105 0.097 0.493 68 P HA -0.194 4.283 4.420 0.094 0.000 0.245 68 P C 0.343 177.681 177.300 0.063 0.000 1.347 68 P CA 0.757 63.902 63.100 0.074 0.000 1.314 68 P CB -1.835 29.900 31.700 0.059 0.000 1.679 69 G N 3.241 112.084 108.800 0.071 0.000 2.175 69 G HA2 -0.346 3.646 3.960 0.053 0.000 0.182 69 G HA3 -0.346 3.640 3.960 0.043 0.000 0.182 69 G C -1.700 173.227 174.900 0.045 0.000 1.003 69 G CA -0.422 44.709 45.100 0.053 0.000 0.666 69 G HN 0.420 8.750 8.290 0.092 0.015 0.506 70 Q N 0.149 119.981 119.800 0.054 0.000 2.399 70 Q HA 0.374 4.730 4.340 0.027 0.000 0.276 70 Q C -1.701 174.329 176.000 0.050 0.000 1.098 70 Q CA -1.863 53.965 55.803 0.041 0.000 0.827 70 Q CB 3.059 31.817 28.738 0.034 0.000 1.386 70 Q HN 0.138 8.343 8.270 0.070 0.107 0.443 71 S N 1.948 117.661 115.700 0.022 0.000 2.607 71 S HA 0.899 5.589 4.470 0.053 -0.187 0.303 71 S C -0.611 173.976 174.600 -0.022 0.000 1.086 71 S CA -1.407 56.800 58.200 0.012 0.000 0.995 71 S CB 2.505 65.689 63.200 -0.026 0.000 1.084 71 S HN 0.175 8.490 8.310 0.007 0.000 0.507 72 T N 1.867 116.404 114.554 -0.029 0.000 2.885 72 T HA 0.369 4.663 4.350 -0.094 0.000 0.285 72 T C -1.970 172.636 174.700 -0.155 0.000 1.019 72 T CA -1.342 60.700 62.100 -0.096 0.000 1.010 72 T CB 0.844 69.612 68.868 -0.166 0.000 1.022 72 T HN 0.524 8.779 8.240 0.024 0.000 0.466 73 S N 5.373 120.962 115.700 -0.186 0.000 2.501 73 S HA 0.735 5.160 4.470 -0.361 -0.171 0.301 73 S C -0.238 174.214 174.600 -0.246 0.000 1.096 73 S CA -0.687 57.362 58.200 -0.253 0.000 1.063 73 S CB 2.053 65.124 63.200 -0.214 0.000 1.042 73 S HN 0.120 8.334 8.310 -0.161 0.000 0.494 74 T N 8.466 122.839 114.554 -0.302 0.000 2.893 74 T HA 0.292 4.436 4.350 -0.344 0.000 0.324 74 T C -1.349 173.075 174.700 -0.461 0.000 1.082 74 T CA -0.522 61.374 62.100 -0.340 0.000 0.983 74 T CB 0.751 69.497 68.868 -0.203 0.000 1.005 74 T HN 0.702 8.705 8.240 -0.394 0.000 0.475 75 T N 6.886 121.173 114.554 -0.444 0.000 2.922 75 T HA 0.167 4.513 4.350 -0.203 -0.119 0.285 75 T C -0.844 173.506 174.700 -0.582 0.000 1.005 75 T CA 0.332 62.215 62.100 -0.361 0.000 1.061 75 T CB 1.667 70.425 68.868 -0.184 0.000 1.007 75 T HN 0.034 8.051 8.240 -0.373 0.000 0.502 76 F N 2.652 122.579 119.950 -0.039 0.000 2.509 76 F HA 0.453 4.947 4.527 -0.055 0.000 0.334 76 F C -0.751 175.034 175.800 -0.024 0.000 1.060 76 F CA -2.616 55.371 58.000 -0.021 0.000 0.997 76 F CB 0.069 39.102 39.000 0.055 0.000 1.271 76 F HN -0.093 8.334 8.300 0.211 0.000 0.488 77 P HA 0.043 4.501 4.420 0.064 0.000 0.293 77 P C -1.301 176.074 177.300 0.124 0.000 1.298 77 P CA -0.963 62.199 63.100 0.103 0.000 0.757 77 P CB 0.848 32.588 31.700 0.067 0.000 1.262 78 A N -3.781 119.087 122.820 0.081 0.000 2.169 78 A HA 0.039 4.613 4.320 0.079 -0.206 0.210 78 A C 1.309 178.934 177.584 0.069 0.000 1.168 78 A CA 1.144 53.223 52.037 0.070 0.000 0.813 78 A CB 0.215 19.243 19.000 0.046 0.000 0.861 78 A HN 0.231 8.418 8.150 0.061 0.000 0.481 79 D N 1.524 121.966 120.400 0.070 0.000 2.841 79 D HA -0.057 4.618 4.640 0.057 0.000 0.244 79 D C -1.409 174.947 176.300 0.093 0.000 1.228 79 D CA 0.359 54.398 54.000 0.066 0.000 0.872 79 D CB -1.882 38.948 40.800 0.051 0.000 1.082 79 D HN 0.383 8.740 8.370 0.068 0.054 0.457 80 A N 0.342 123.231 122.820 0.114 0.000 2.801 80 A HA 0.347 4.797 4.320 0.216 0.000 0.344 80 A C -2.104 175.564 177.584 0.141 0.000 1.322 80 A CA -2.758 49.387 52.037 0.180 0.000 0.913 80 A CB 0.805 19.938 19.000 0.222 0.000 1.140 80 A HN -0.392 7.683 8.150 0.098 0.133 0.487 81 P HA -0.018 4.428 4.420 0.042 0.000 0.279 81 P C -0.999 176.330 177.300 0.048 0.000 1.282 81 P CA -1.329 61.813 63.100 0.070 0.000 0.788 81 P CB 1.251 32.988 31.700 0.062 0.000 1.139 82 A N -2.219 120.602 122.820 0.002 0.000 2.273 82 A HA -0.434 4.116 4.320 -0.076 -0.276 0.325 82 A C 0.080 177.617 177.584 -0.079 0.000 1.483 82 A CA 1.095 53.106 52.037 -0.043 0.000 1.397 82 A CB -1.277 17.713 19.000 -0.017 0.000 0.707 82 A HN 0.329 8.483 8.150 0.007 0.000 0.357 83 G N 0.899 109.549 108.800 -0.251 0.000 2.557 83 G HA2 0.235 4.075 3.960 -0.200 0.000 0.310 83 G HA3 0.235 3.613 3.960 -0.971 0.000 0.310 83 G C -2.124 172.246 174.900 -0.885 0.000 1.328 83 G CA -0.677 44.069 45.100 -0.590 0.000 0.945 83 G HN -0.330 7.795 8.290 -0.275 0.000 0.494 84 E N 6.715 126.652 120.200 -0.438 0.000 2.280 84 E HA 0.477 4.828 4.350 -0.291 -0.176 0.279 84 E C -0.603 175.945 176.600 -0.087 0.000 1.325 84 E CA -1.815 54.432 56.400 -0.254 0.000 1.486 84 E CB -0.473 29.168 29.700 -0.098 0.000 1.466 84 E HN 0.177 8.415 8.360 -0.204 0.000 0.473 85 Y N 1.700 122.037 120.300 0.062 0.000 2.547 85 Y HA -0.109 4.506 4.550 0.109 0.000 0.338 85 Y C 0.440 176.312 175.900 -0.047 0.000 1.239 85 Y CA -1.988 56.174 58.100 0.104 0.000 1.897 85 Y CB -2.982 35.684 38.460 0.344 0.000 1.808 85 Y HN -0.194 7.412 8.280 -1.017 0.064 0.428 86 T N 5.177 119.747 114.554 0.028 0.000 2.928 86 T HA 0.039 4.436 4.350 -0.262 -0.204 0.305 86 T C -0.553 174.020 174.700 -0.212 0.000 1.035 86 T CA 1.828 63.848 62.100 -0.134 0.000 1.145 86 T CB 0.499 69.330 68.868 -0.061 0.000 0.963 86 T HN 0.237 8.497 8.240 0.089 0.033 0.545 87 F N 3.263 123.128 119.950 -0.142 0.000 2.495 87 F HA 0.790 5.449 4.527 -0.105 -0.194 0.327 87 F C -0.773 175.207 175.800 0.301 0.000 1.103 87 F CA -3.847 54.130 58.000 -0.038 0.000 0.949 87 F CB 1.907 40.865 39.000 -0.070 0.000 1.142 87 F HN 0.848 8.398 8.300 -1.055 0.117 0.457 88 Y N 2.128 122.546 120.300 0.197 0.000 2.568 88 Y HA 0.105 4.665 4.550 0.016 0.000 0.338 88 Y C -0.808 175.163 175.900 0.118 0.000 1.245 88 Y CA -0.368 57.799 58.100 0.112 0.000 1.667 88 Y CB -1.494 37.012 38.460 0.077 0.000 1.568 88 Y HN 0.364 8.999 8.280 0.591 0.000 0.471 89 C N 6.601 125.960 119.300 0.098 0.000 2.833 89 C HA -0.072 4.724 4.460 0.278 -0.169 0.394 89 C C 1.390 176.388 174.990 0.013 0.000 1.136 89 C CA -0.320 58.797 59.018 0.166 0.000 1.250 89 C CB -2.795 25.073 27.740 0.213 0.000 1.848 89 C HN 0.476 8.616 8.230 -0.150 0.000 0.572 90 E N 8.810 129.042 120.200 0.054 0.000 2.241 90 E HA -0.394 4.013 4.350 0.095 0.000 0.244 90 E C -0.922 175.611 176.600 -0.112 0.000 1.070 90 E CA 4.800 61.205 56.400 0.009 0.000 0.998 90 E CB -1.448 28.250 29.700 -0.002 0.000 0.879 90 E HN 0.713 9.122 8.360 0.135 0.032 0.501 91 P HA -0.093 4.232 4.420 -0.158 0.000 0.239 91 P C -0.299 176.835 177.300 -0.276 0.000 1.184 91 P CA 1.524 64.423 63.100 -0.336 0.000 0.760 91 P CB -0.317 31.122 31.700 -0.434 0.000 0.884 92 H N -3.572 115.480 119.070 -0.031 0.000 3.241 92 H HA 0.153 4.682 4.556 -0.045 0.000 0.260 92 H C -0.351 174.904 175.328 -0.121 0.000 1.084 92 H CA -0.807 55.209 56.048 -0.053 0.000 1.203 92 H CB 1.620 31.378 29.762 -0.007 0.000 1.524 92 H HN -0.011 7.892 8.280 -0.284 0.206 0.521 93 R N 2.009 122.466 120.500 -0.072 0.000 4.796 93 R HA -0.441 3.672 4.340 -0.378 0.000 0.154 93 R C 0.133 176.312 176.300 -0.201 0.000 0.343 93 R CA 1.809 57.776 56.100 -0.222 0.000 0.919 93 R CB -2.086 28.120 30.300 -0.157 0.000 0.944 93 R HN -0.057 8.065 8.270 -0.067 0.108 0.289 94 G N 1.832 110.500 108.800 -0.220 0.000 3.211 94 G HA2 -0.248 3.599 3.960 -0.189 0.000 0.202 94 G HA3 -0.248 3.641 3.960 -0.118 0.000 0.202 94 G C -1.072 173.747 174.900 -0.135 0.000 1.035 94 G CA 0.007 45.008 45.100 -0.164 0.000 0.846 94 G HN -0.407 7.725 8.290 -0.263 0.000 0.464 95 A N 3.364 126.116 122.820 -0.113 0.000 3.063 95 A HA 0.235 4.506 4.320 -0.082 0.000 0.263 95 A C 0.210 177.713 177.584 -0.136 0.000 1.736 95 A CA -1.366 50.613 52.037 -0.096 0.000 1.408 95 A CB -1.648 17.311 19.000 -0.068 0.000 1.108 95 A HN 0.046 8.139 8.150 -0.096 0.000 0.621 96 G N 1.161 109.870 108.800 -0.153 0.000 2.420 96 G HA2 -0.396 3.461 3.960 -0.172 0.000 0.305 96 G HA3 -0.396 3.495 3.960 -0.114 0.000 0.305 96 G C -0.592 174.143 174.900 -0.276 0.000 0.971 96 G CA 1.287 46.285 45.100 -0.170 0.000 0.843 96 G HN 0.103 8.246 8.290 -0.137 0.064 0.512 97 M N -0.839 118.498 119.600 -0.438 0.000 2.989 97 M HA 0.181 3.996 4.480 -1.109 0.000 0.307 97 M C -2.326 173.018 176.300 -1.593 0.000 1.224 97 M CA -1.125 53.598 55.300 -0.962 0.000 0.984 97 M CB 0.086 32.384 32.600 -0.503 0.000 1.264 97 M HN -0.199 7.820 8.290 -0.351 0.060 0.525 98 V N -5.100 114.215 119.914 -0.999 0.000 2.495 98 V HA 1.013 4.954 4.120 -0.568 -0.162 0.298 98 V C -1.408 174.553 176.094 -0.223 0.000 1.031 98 V CA -3.525 58.418 62.300 -0.595 0.000 0.871 98 V CB 3.294 34.848 31.823 -0.448 0.000 0.988 98 V HN -0.795 6.908 8.190 -0.660 0.091 0.432 99 G N 3.014 111.604 108.800 -0.351 0.000 2.519 99 G HA2 0.401 4.207 3.960 -0.256 0.000 0.307 99 G HA3 0.401 3.589 3.960 -1.286 0.000 0.307 99 G C -2.670 171.493 174.900 -1.228 0.000 1.266 99 G CA -1.104 43.476 45.100 -0.867 0.000 0.970 99 G HN 0.518 8.530 8.290 -0.464 0.000 0.481 100 K N 3.049 123.143 120.400 -0.510 0.000 2.499 100 K HA 0.367 4.541 4.320 -0.244 0.000 0.215 100 K C -0.843 175.810 176.600 0.088 0.000 1.041 100 K CA -1.990 54.178 56.287 -0.197 0.000 1.031 100 K CB 1.560 33.991 32.500 -0.114 0.000 1.479 100 K HN 0.552 8.652 8.250 -0.249 0.000 0.518 101 I N 7.201 128.021 120.570 0.417 0.000 2.742 101 I HA -0.318 4.197 4.170 0.328 -0.149 0.287 101 I C -0.674 175.420 176.117 -0.038 0.000 1.186 101 I CA 1.198 62.688 61.300 0.317 0.000 1.417 101 I CB 0.538 38.784 38.000 0.410 0.000 1.377 101 I HN -0.171 8.420 8.210 0.636 0.000 0.556 102 T N 11.536 126.047 114.554 -0.072 0.000 3.149 102 T HA 0.327 4.706 4.350 -0.286 -0.202 0.373 102 T C -0.255 174.319 174.700 -0.211 0.000 1.364 102 T CA -0.931 61.061 62.100 -0.180 0.000 1.110 102 T CB -0.327 68.487 68.868 -0.090 0.000 1.127 102 T HN 0.781 8.920 8.240 0.013 0.109 0.576 103 V N 8.148 127.838 119.914 -0.374 0.000 2.403 103 V HA -0.278 3.882 4.120 -0.175 -0.144 0.265 103 V C 0.360 176.354 176.094 -0.167 0.000 1.034 103 V CA 1.022 63.165 62.300 -0.261 0.000 1.036 103 V CB -0.788 30.852 31.823 -0.306 0.000 1.032 103 V HN 0.658 8.468 8.190 -0.633 0.000 0.478 104 A N 9.992 132.755 122.820 -0.095 0.000 1.826 104 A HA -0.408 3.879 4.320 -0.055 0.000 0.267 104 A C -0.241 177.312 177.584 -0.053 0.000 2.510 104 A CA 2.858 54.861 52.037 -0.058 0.000 0.865 104 A CB -0.056 18.927 19.000 -0.029 0.000 0.830 104 A HN 0.172 8.275 8.150 -0.079 0.000 0.508 105 G N 0.000 108.779 108.800 -0.036 0.000 5.446 105 G HA2 0.000 nan 3.960 nan 0.000 0.244 105 G HA3 0.000 3.943 3.960 -0.018 0.006 0.244 105 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 105 G HN 0.000 8.271 8.290 -0.031 0.000 0.925