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 2jtq_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEHWIDVRVP EQYQQEHVQG AINIPLKEVK ERIATAVPDK NDTVKVYCNA DATA SEQUENCE GRQSGQAKEI LSEMGYTHVE NAGGLKDIAM PKVKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 4.217 4.320 -0.172 0.000 0.244 1 A C 0.000 177.494 177.584 -0.150 0.000 1.274 1 A CA 0.000 51.952 52.037 -0.141 0.000 0.836 1 A CB 0.000 18.914 19.000 -0.144 0.000 0.831 2 E N 1.464 121.528 120.200 -0.227 0.000 2.352 2 E HA 0.446 4.872 4.350 -0.126 -0.151 0.280 2 E C -2.164 174.259 176.600 -0.295 0.000 0.930 2 E CA -0.776 55.524 56.400 -0.167 0.000 0.765 2 E CB 2.995 32.676 29.700 -0.032 0.000 1.219 2 E HN -0.119 8.020 8.360 -0.366 0.001 0.434 3 H N 2.105 121.220 119.070 0.075 0.000 2.946 3 H HA 0.365 5.071 4.556 0.251 0.000 0.365 3 H C -1.896 173.514 175.328 0.137 0.000 1.197 3 H CA -1.073 55.071 56.048 0.159 0.000 1.131 3 H CB 4.512 34.340 29.762 0.110 0.000 1.849 3 H HN 0.726 8.905 8.280 -0.005 0.098 0.555 4 W N -1.466 119.977 121.300 0.240 0.000 2.538 4 W HA 0.535 5.513 4.660 0.225 -0.183 0.322 4 W C -1.046 175.603 176.519 0.216 0.000 1.028 4 W CA -1.167 56.321 57.345 0.238 0.000 1.228 4 W CB 2.041 31.645 29.460 0.240 0.000 1.356 4 W HN 0.622 9.176 8.180 0.623 0.000 0.452 5 I N 3.183 123.947 120.570 0.323 0.000 2.420 5 I HA 0.479 4.843 4.170 0.055 -0.161 0.282 5 I C -1.475 174.579 176.117 -0.104 0.000 1.019 5 I CA -2.844 58.502 61.300 0.075 0.000 1.130 5 I CB 0.904 38.888 38.000 -0.026 0.000 1.262 5 I HN 0.971 9.359 8.210 0.297 0.000 0.454 6 D N 7.695 127.882 120.400 -0.355 0.000 2.363 6 D HA 0.007 3.946 4.640 -1.449 -0.168 0.263 6 D C 0.983 177.031 176.300 -0.420 0.000 1.258 6 D CA 0.362 53.878 54.000 -0.806 0.000 0.907 6 D CB 0.802 41.206 40.800 -0.661 0.000 1.107 6 D HN 0.839 8.994 8.370 -0.182 0.106 0.495 7 V N 1.168 120.885 119.914 -0.329 0.000 3.649 7 V HA 0.361 4.623 4.120 -0.194 -0.258 0.275 7 V C -0.086 175.914 176.094 -0.157 0.000 1.281 7 V CA -0.879 61.302 62.300 -0.198 0.000 1.143 7 V CB -0.417 31.323 31.823 -0.139 0.000 0.892 7 V HN 0.555 8.523 8.190 -0.371 0.000 0.441 8 R N 0.658 121.055 120.500 -0.172 0.000 2.827 8 R HA -0.200 4.101 4.340 -0.064 0.000 0.269 8 R C -1.069 175.184 176.300 -0.078 0.000 1.048 8 R CA -0.034 56.009 56.100 -0.094 0.000 1.173 8 R CB 0.862 31.119 30.300 -0.073 0.000 1.070 8 R HN -0.526 7.493 8.270 -0.263 0.093 0.498 9 V N -1.525 118.367 119.914 -0.036 0.000 2.788 9 V HA -0.049 4.045 4.120 -0.043 0.000 0.307 9 V C -0.396 175.694 176.094 -0.006 0.000 1.069 9 V CA -1.796 60.489 62.300 -0.024 0.000 1.173 9 V CB -1.253 30.567 31.823 -0.005 0.000 0.925 9 V HN 0.268 8.446 8.190 -0.020 0.000 0.492 10 P HA -0.069 4.344 4.420 -0.012 0.000 0.226 10 P C 1.451 178.815 177.300 0.108 0.000 1.153 10 P CA 2.010 65.120 63.100 0.016 0.000 0.777 10 P CB 0.337 32.019 31.700 -0.031 0.000 0.794 11 E N -2.436 117.806 120.200 0.070 0.000 2.110 11 E HA -0.289 4.106 4.350 0.075 0.000 0.193 11 E C 0.903 177.557 176.600 0.091 0.000 0.988 11 E CA 2.604 59.047 56.400 0.072 0.000 0.804 11 E CB -0.566 29.159 29.700 0.043 0.000 0.745 11 E HN 0.295 8.648 8.360 0.039 0.031 0.458 12 Q N -4.228 115.632 119.800 0.100 0.000 2.269 12 Q HA -0.092 4.296 4.340 0.081 0.000 0.201 12 Q C 1.733 177.833 176.000 0.166 0.000 0.946 12 Q CA 1.763 57.630 55.803 0.106 0.000 0.877 12 Q CB 0.752 29.543 28.738 0.089 0.000 0.963 12 Q HN -0.681 7.624 8.270 0.087 0.017 0.472 13 Y N 2.417 122.747 120.300 0.050 0.000 2.207 13 Y HA -0.326 4.459 4.550 0.149 -0.145 0.287 13 Y C 1.616 177.623 175.900 0.179 0.000 1.156 13 Y CA 3.044 61.195 58.100 0.084 0.000 1.182 13 Y CB -0.061 38.372 38.460 -0.044 0.000 0.979 13 Y HN -0.681 7.668 8.280 0.268 0.092 0.521 14 Q N -4.020 115.838 119.800 0.096 0.000 2.515 14 Q HA -0.263 4.034 4.340 -0.072 0.000 0.212 14 Q C 1.648 177.647 176.000 -0.001 0.000 0.970 14 Q CA 2.140 57.951 55.803 0.013 0.000 0.941 14 Q CB -0.531 28.247 28.738 0.067 0.000 0.998 14 Q HN -0.312 8.071 8.270 0.201 0.007 0.518 15 Q N -3.328 116.482 119.800 0.016 0.000 2.511 15 Q HA 0.062 4.395 4.340 -0.012 0.000 0.236 15 Q C 0.322 176.307 176.000 -0.026 0.000 0.893 15 Q CA 0.784 56.588 55.803 0.001 0.000 0.947 15 Q CB 2.890 31.643 28.738 0.024 0.000 1.110 15 Q HN -0.176 7.921 8.270 0.053 0.205 0.591 16 E N -1.637 118.565 120.200 0.003 0.000 2.378 16 E HA 0.618 5.085 4.350 -0.145 -0.203 0.283 16 E C -2.444 174.214 176.600 0.096 0.000 0.979 16 E CA -0.248 56.133 56.400 -0.031 0.000 0.795 16 E CB 3.304 33.004 29.700 -0.001 0.000 1.221 16 E HN -0.241 8.154 8.360 0.059 0.000 0.428 17 H N 0.115 119.164 119.070 -0.034 0.000 3.017 17 H HA 0.424 5.148 4.556 0.281 0.000 0.346 17 H C -2.378 172.969 175.328 0.033 0.000 1.286 17 H CA -1.519 54.597 56.048 0.113 0.000 1.120 17 H CB 2.834 32.675 29.762 0.132 0.000 1.860 17 H HN 0.928 9.004 8.280 -0.341 0.000 0.542 18 V N 0.688 120.723 119.914 0.201 0.000 2.585 18 V HA -0.193 3.949 4.120 -0.204 -0.144 0.296 18 V C 0.290 176.389 176.094 0.008 0.000 1.035 18 V CA 0.693 62.928 62.300 -0.108 0.000 1.084 18 V CB -0.238 31.316 31.823 -0.448 0.000 0.953 18 V HN 0.113 8.580 8.190 0.463 0.000 0.483 19 Q N 8.214 127.939 119.800 -0.125 0.000 2.256 19 Q HA -0.426 3.894 4.340 -0.034 0.000 0.281 19 Q C 0.670 176.643 176.000 -0.044 0.000 1.162 19 Q CA 1.666 57.423 55.803 -0.077 0.000 0.943 19 Q CB -0.264 28.400 28.738 -0.123 0.000 1.195 19 Q HN 0.274 8.316 8.270 -0.203 0.107 0.403 20 G N 4.149 112.998 108.800 0.081 0.000 2.179 20 G HA2 -0.394 3.634 3.960 0.112 0.000 0.220 20 G HA3 -0.394 3.588 3.960 0.036 0.000 0.220 20 G C -1.388 173.603 174.900 0.152 0.000 0.990 20 G CA -0.553 44.601 45.100 0.090 0.000 0.646 20 G HN 0.301 8.699 8.290 0.180 0.000 0.517 21 A N -0.398 122.555 122.820 0.221 0.000 2.272 21 A HA 0.335 4.965 4.320 0.358 -0.095 0.275 21 A C -0.469 177.258 177.584 0.237 0.000 1.096 21 A CA -0.423 51.809 52.037 0.325 0.000 0.822 21 A CB 1.725 21.035 19.000 0.518 0.000 1.088 21 A HN -0.498 7.765 8.150 0.259 0.042 0.495 22 I N -2.366 118.293 120.570 0.149 0.000 2.577 22 I HA 0.157 4.295 4.170 -0.053 0.000 0.305 22 I C -0.960 175.018 176.117 -0.231 0.000 0.986 22 I CA -1.817 59.457 61.300 -0.043 0.000 1.189 22 I CB 1.965 39.926 38.000 -0.065 0.000 1.355 22 I HN 0.135 8.475 8.210 0.217 0.000 0.476 23 N N 3.764 122.104 118.700 -0.600 0.000 2.372 23 N HA 0.460 5.085 4.740 -0.504 -0.187 0.291 23 N C -1.434 173.814 175.510 -0.437 0.000 1.024 23 N CA -0.698 51.930 53.050 -0.705 0.000 0.873 23 N CB 2.044 39.704 38.487 -1.379 0.000 1.206 23 N HN 0.267 8.292 8.380 -0.591 0.000 0.486 24 I N 2.938 123.324 120.570 -0.307 0.000 2.560 24 I HA 0.467 4.509 4.170 -0.212 0.000 0.283 24 I C -2.581 173.424 176.117 -0.187 0.000 1.115 24 I CA -3.046 58.124 61.300 -0.217 0.000 1.066 24 I CB 3.141 41.038 38.000 -0.171 0.000 1.221 24 I HN 0.557 8.584 8.210 -0.305 0.000 0.450 25 P HA 0.151 4.669 4.420 -0.139 -0.180 0.269 25 P C 0.648 177.885 177.300 -0.105 0.000 1.215 25 P CA -0.647 62.377 63.100 -0.126 0.000 0.780 25 P CB 0.672 32.314 31.700 -0.097 0.000 0.898 26 L N 2.626 123.793 121.223 -0.092 0.000 2.051 26 L HA -0.437 3.846 4.340 -0.095 0.000 0.214 26 L C 1.342 178.170 176.870 -0.069 0.000 1.076 26 L CA 3.794 58.585 54.840 -0.081 0.000 0.758 26 L CB -0.069 41.952 42.059 -0.065 0.000 0.890 26 L HN 0.155 8.330 8.230 -0.092 0.000 0.433 27 K N -3.795 116.570 120.400 -0.058 0.000 2.148 27 K HA -0.290 4.005 4.320 -0.042 0.000 0.204 27 K C 1.296 177.866 176.600 -0.050 0.000 1.050 27 K CA 2.709 58.968 56.287 -0.047 0.000 0.942 27 K CB -0.943 31.534 32.500 -0.038 0.000 0.724 27 K HN -0.180 8.021 8.250 -0.058 0.015 0.446 28 E N -0.790 119.374 120.200 -0.061 0.000 2.122 28 E HA -0.146 4.174 4.350 -0.050 0.000 0.190 28 E C 1.658 178.215 176.600 -0.071 0.000 0.977 28 E CA 2.117 58.479 56.400 -0.063 0.000 0.820 28 E CB 0.793 30.450 29.700 -0.073 0.000 0.770 28 E HN -0.249 7.937 8.360 -0.071 0.132 0.462 29 V N 1.457 121.317 119.914 -0.089 0.000 2.380 29 V HA -0.444 3.608 4.120 -0.112 0.000 0.251 29 V C 1.378 177.411 176.094 -0.101 0.000 1.063 29 V CA 4.240 66.475 62.300 -0.109 0.000 1.055 29 V CB -0.281 31.466 31.823 -0.127 0.000 0.657 29 V HN 0.205 8.263 8.190 -0.093 0.077 0.455 30 K N -1.541 118.812 120.400 -0.077 0.000 2.515 30 K HA -0.216 4.062 4.320 -0.070 0.000 0.196 30 K C 1.154 177.737 176.600 -0.028 0.000 1.038 30 K CA 2.167 58.421 56.287 -0.055 0.000 0.967 30 K CB -0.304 32.172 32.500 -0.040 0.000 0.780 30 K HN -0.650 7.541 8.250 -0.071 0.016 0.483 31 E N -2.026 118.155 120.200 -0.031 0.000 2.357 31 E HA 0.076 4.429 4.350 0.004 0.000 0.202 31 E C 1.484 178.075 176.600 -0.015 0.000 0.855 31 E CA 1.272 57.664 56.400 -0.013 0.000 1.048 31 E CB 1.400 31.091 29.700 -0.016 0.000 1.037 31 E HN -0.190 7.958 8.360 -0.046 0.184 0.499 32 R N 0.937 121.415 120.500 -0.038 0.000 2.189 32 R HA -0.160 4.164 4.340 -0.028 0.000 0.218 32 R C 2.127 178.400 176.300 -0.046 0.000 1.074 32 R CA 2.498 58.573 56.100 -0.042 0.000 0.991 32 R CB 0.039 30.303 30.300 -0.061 0.000 0.883 32 R HN 0.380 8.517 8.270 -0.048 0.104 0.457 33 I N 0.156 120.687 120.570 -0.066 0.000 2.264 33 I HA -0.446 3.670 4.170 -0.091 0.000 0.248 33 I C 0.418 176.564 176.117 0.048 0.000 1.111 33 I CA 2.306 63.559 61.300 -0.079 0.000 1.382 33 I CB -0.083 37.769 38.000 -0.245 0.000 1.060 33 I HN 0.123 8.156 8.210 -0.078 0.130 0.418 34 A N -2.550 120.325 122.820 0.092 0.000 2.019 34 A HA -0.113 4.346 4.320 0.232 0.000 0.219 34 A C 1.508 179.135 177.584 0.071 0.000 1.164 34 A CA 2.798 54.915 52.037 0.133 0.000 0.644 34 A CB -0.670 18.388 19.000 0.098 0.000 0.805 34 A HN -0.290 7.777 8.150 0.051 0.113 0.449 35 T N -0.811 113.762 114.554 0.031 0.000 2.976 35 T HA -0.132 4.228 4.350 0.016 0.000 0.257 35 T C 1.084 175.783 174.700 -0.002 0.000 1.051 35 T CA 2.681 64.787 62.100 0.010 0.000 1.141 35 T CB 0.175 69.039 68.868 -0.006 0.000 0.881 35 T HN -0.630 7.488 8.240 0.017 0.132 0.461 36 A N 0.598 123.405 122.820 -0.021 0.000 1.975 36 A HA 0.000 4.278 4.320 -0.071 0.000 0.215 36 A C -0.109 177.434 177.584 -0.068 0.000 1.170 36 A CA 1.749 53.743 52.037 -0.071 0.000 0.656 36 A CB 1.358 20.288 19.000 -0.118 0.000 0.821 36 A HN -0.286 7.762 8.150 -0.018 0.091 0.449 37 V N -3.513 116.420 119.914 0.031 0.000 2.666 37 V HA 0.396 4.604 4.120 0.147 0.000 0.269 37 V C -1.938 174.283 176.094 0.212 0.000 0.926 37 V CA -2.899 59.489 62.300 0.146 0.000 1.035 37 V CB 0.502 32.449 31.823 0.206 0.000 1.099 37 V HN 0.019 8.140 8.190 0.056 0.103 0.519 38 P HA -0.046 4.501 4.420 0.088 -0.074 0.220 38 P C -0.457 176.849 177.300 0.010 0.000 1.148 38 P CA 1.002 64.144 63.100 0.069 0.000 0.803 38 P CB 0.511 32.234 31.700 0.038 0.000 0.782 39 D N -1.097 119.325 120.400 0.036 0.000 2.348 39 D HA -0.038 4.572 4.640 -0.051 0.000 0.259 39 D C 0.543 176.814 176.300 -0.047 0.000 1.296 39 D CA -0.827 53.167 54.000 -0.010 0.000 0.931 39 D CB -0.366 40.447 40.800 0.021 0.000 1.067 39 D HN -0.230 8.155 8.370 0.089 0.038 0.503 40 K N 5.849 126.105 120.400 -0.239 0.000 2.360 40 K HA -0.357 3.448 4.320 -0.857 0.000 0.201 40 K C 1.306 177.829 176.600 -0.127 0.000 1.046 40 K CA 2.467 58.469 56.287 -0.475 0.000 0.945 40 K CB -0.167 31.976 32.500 -0.594 0.000 0.750 40 K HN 0.022 8.131 8.250 -0.235 0.000 0.464 41 N N -1.490 117.168 118.700 -0.069 0.000 2.412 41 N HA 0.013 4.750 4.740 -0.004 0.000 0.184 41 N C -0.577 174.882 175.510 -0.085 0.000 1.101 41 N CA 0.294 53.303 53.050 -0.068 0.000 0.881 41 N CB 0.842 39.256 38.487 -0.121 0.000 0.969 41 N HN -0.221 8.413 8.380 -0.082 -0.303 0.459 42 D N -0.602 119.809 120.400 0.017 0.000 2.414 42 D HA -0.059 4.532 4.640 -0.082 0.000 0.242 42 D C 0.009 176.362 176.300 0.088 0.000 1.129 42 D CA 1.266 55.277 54.000 0.018 0.000 0.885 42 D CB 0.997 41.853 40.800 0.094 0.000 1.198 42 D HN -0.555 7.698 8.370 0.055 0.151 0.437 43 T N 8.288 122.861 114.554 0.032 0.000 2.961 43 T HA -0.061 4.674 4.350 0.179 -0.277 0.270 43 T C -0.217 174.496 174.700 0.021 0.000 0.926 43 T CA 1.092 63.240 62.100 0.080 0.000 1.112 43 T CB -0.675 68.236 68.868 0.071 0.000 0.926 43 T HN 0.117 8.189 8.240 -0.048 0.139 0.612 44 V N 8.736 128.688 119.914 0.064 0.000 2.370 44 V HA -0.163 4.103 4.120 0.067 -0.106 0.257 44 V C -0.688 175.354 176.094 -0.088 0.000 1.064 44 V CA -0.165 62.146 62.300 0.019 0.000 0.975 44 V CB -1.512 30.304 31.823 -0.011 0.000 1.067 44 V HN -0.007 8.258 8.190 0.124 0.000 0.485 45 K N 8.925 129.199 120.400 -0.209 0.000 2.312 45 K HA 0.328 4.687 4.320 -0.291 -0.214 0.287 45 K C -0.705 175.833 176.600 -0.102 0.000 1.062 45 K CA -0.142 55.935 56.287 -0.350 0.000 0.934 45 K CB 0.455 32.336 32.500 -1.032 0.000 1.027 45 K HN 0.857 8.985 8.250 -0.204 0.000 0.478 46 V N 0.619 120.511 119.914 -0.036 0.000 2.483 46 V HA 1.056 5.429 4.120 0.068 -0.213 0.295 46 V C -1.207 174.999 176.094 0.187 0.000 1.035 46 V CA -3.269 59.061 62.300 0.049 0.000 0.896 46 V CB 1.377 33.185 31.823 -0.025 0.000 0.986 46 V HN 0.434 8.576 8.190 -0.081 0.000 0.447 47 Y N 1.403 121.746 120.300 0.072 0.000 2.615 47 Y HA 1.014 5.769 4.550 0.076 -0.159 0.341 47 Y C -1.950 174.002 175.900 0.088 0.000 1.089 47 Y CA -2.112 56.052 58.100 0.107 0.000 1.049 47 Y CB 3.130 41.717 38.460 0.212 0.000 1.296 47 Y HN 0.005 8.303 8.280 0.029 0.000 0.470 48 C N -3.424 115.972 119.300 0.161 0.000 3.276 48 C HA 0.729 5.277 4.460 -0.123 -0.161 0.361 48 C C -0.106 174.984 174.990 0.167 0.000 3.667 48 C CA -2.927 56.114 59.018 0.038 0.000 1.341 48 C CB 2.606 30.344 27.740 -0.003 0.000 4.126 48 C HN -0.002 8.428 8.230 0.334 0.000 0.474 49 N N 0.493 119.255 118.700 0.104 0.000 2.106 49 N HA -0.277 4.549 4.740 0.142 0.000 0.188 49 N C 0.158 175.734 175.510 0.111 0.000 1.029 49 N CA 4.004 57.121 53.050 0.112 0.000 0.848 49 N CB 0.147 38.677 38.487 0.072 0.000 1.007 49 N HN 0.325 8.741 8.380 0.060 0.000 0.423 50 A N -5.548 117.327 122.820 0.090 0.000 2.425 50 A HA 0.325 4.691 4.320 0.077 0.000 0.201 50 A C 0.033 177.659 177.584 0.070 0.000 1.431 50 A CA 0.003 52.084 52.037 0.073 0.000 1.066 50 A CB 1.681 20.711 19.000 0.051 0.000 1.318 50 A HN -0.739 7.457 8.150 0.077 0.000 0.534 51 G N -1.147 107.697 108.800 0.072 0.000 2.545 51 G HA2 -0.209 3.905 3.960 0.084 0.000 0.195 51 G HA3 -0.209 3.785 3.960 0.057 0.000 0.195 51 G C -0.370 174.554 174.900 0.041 0.000 1.009 51 G CA 0.332 45.471 45.100 0.064 0.000 0.703 51 G HN -0.435 7.900 8.290 0.075 0.000 0.479 52 R N 1.121 121.640 120.500 0.031 0.000 2.092 52 R HA -0.245 4.105 4.340 0.017 0.000 0.231 52 R C 1.188 177.493 176.300 0.010 0.000 1.119 52 R CA 2.449 58.560 56.100 0.018 0.000 0.970 52 R CB -0.635 29.674 30.300 0.016 0.000 0.864 52 R HN 0.344 8.635 8.270 0.035 0.000 0.440 53 Q N -0.654 119.150 119.800 0.008 0.000 2.187 53 Q HA -0.159 4.175 4.340 -0.010 0.000 0.199 53 Q C 2.066 178.059 176.000 -0.012 0.000 0.957 53 Q CA 2.856 58.655 55.803 -0.007 0.000 0.857 53 Q CB 0.004 28.734 28.738 -0.014 0.000 0.929 53 Q HN -0.121 8.158 8.270 0.015 0.000 0.453 54 S N 0.016 115.717 115.700 0.002 0.000 2.423 54 S HA -0.256 4.203 4.470 -0.018 0.000 0.231 54 S C 2.183 176.784 174.600 0.002 0.000 1.014 54 S CA 2.342 60.545 58.200 0.005 0.000 0.965 54 S CB -0.352 62.879 63.200 0.051 0.000 0.785 54 S HN -0.529 7.793 8.310 0.019 0.000 0.495 55 G N 1.832 110.636 108.800 0.007 0.000 2.421 55 G HA2 -0.314 3.646 3.960 0.001 0.000 0.216 55 G HA3 -0.314 3.649 3.960 0.005 0.000 0.216 55 G C 1.207 176.103 174.900 -0.007 0.000 1.171 55 G CA 2.012 47.113 45.100 0.002 0.000 0.775 55 G HN 0.422 8.533 8.290 0.014 0.188 0.543 56 Q N 1.708 121.503 119.800 -0.009 0.000 2.096 56 Q HA -0.283 4.051 4.340 -0.011 0.000 0.204 56 Q C 2.471 178.457 176.000 -0.023 0.000 0.982 56 Q CA 2.212 58.006 55.803 -0.014 0.000 0.850 56 Q CB -0.534 28.195 28.738 -0.014 0.000 0.901 56 Q HN -0.409 7.858 8.270 -0.005 0.000 0.422 57 A N -0.682 122.120 122.820 -0.031 0.000 1.933 57 A HA -0.389 3.898 4.320 -0.054 0.000 0.218 57 A C 1.444 178.999 177.584 -0.049 0.000 1.175 57 A CA 3.390 55.397 52.037 -0.049 0.000 0.628 57 A CB -0.873 18.090 19.000 -0.061 0.000 0.814 57 A HN 0.456 8.418 8.150 -0.027 0.172 0.444 58 K N -1.114 119.264 120.400 -0.036 0.000 2.032 58 K HA -0.412 3.882 4.320 -0.043 0.000 0.209 58 K C 2.061 178.649 176.600 -0.020 0.000 1.048 58 K CA 3.539 59.807 56.287 -0.032 0.000 0.927 58 K CB -0.183 32.301 32.500 -0.025 0.000 0.712 58 K HN -0.046 8.004 8.250 -0.027 0.184 0.441 59 E N -1.138 119.053 120.200 -0.015 0.000 2.047 59 E HA -0.301 4.048 4.350 -0.002 0.000 0.191 59 E C 2.612 179.210 176.600 -0.002 0.000 0.987 59 E CA 3.150 59.547 56.400 -0.006 0.000 0.799 59 E CB -0.084 29.612 29.700 -0.006 0.000 0.752 59 E HN -0.721 7.629 8.360 -0.017 0.000 0.449 60 I N 0.457 121.020 120.570 -0.013 0.000 2.163 60 I HA -0.499 3.669 4.170 -0.002 0.000 0.243 60 I C 2.227 178.341 176.117 -0.004 0.000 1.085 60 I CA 4.313 65.606 61.300 -0.012 0.000 1.347 60 I CB -0.041 37.942 38.000 -0.029 0.000 1.044 60 I HN 0.132 8.330 8.210 -0.020 0.000 0.408 61 L N -2.041 119.165 121.223 -0.029 0.000 2.109 61 L HA -0.417 3.910 4.340 -0.022 0.000 0.207 61 L C 2.089 179.023 176.870 0.106 0.000 1.086 61 L CA 3.181 58.005 54.840 -0.027 0.000 0.760 61 L CB -0.622 41.332 42.059 -0.175 0.000 0.910 61 L HN 0.160 8.362 8.230 -0.047 0.000 0.437 62 S N 1.035 116.775 115.700 0.066 0.000 2.383 62 S HA -0.306 4.399 4.470 0.108 -0.170 0.229 62 S C 2.948 177.591 174.600 0.073 0.000 1.030 62 S CA 3.232 61.478 58.200 0.076 0.000 1.002 62 S CB -0.164 63.057 63.200 0.035 0.000 0.829 62 S HN 0.166 8.492 8.310 0.026 0.000 0.467 63 E N 2.388 122.620 120.200 0.054 0.000 2.106 63 E HA -0.251 4.121 4.350 0.037 0.000 0.192 63 E C 1.602 178.241 176.600 0.066 0.000 0.984 63 E CA 2.498 58.926 56.400 0.046 0.000 0.806 63 E CB 0.038 29.755 29.700 0.028 0.000 0.750 63 E HN -0.055 8.259 8.360 0.039 0.070 0.458 64 M N -3.689 115.975 119.600 0.107 0.000 2.700 64 M HA -0.139 4.402 4.480 0.102 0.000 0.249 64 M C 0.007 176.403 176.300 0.159 0.000 1.082 64 M CA 1.069 56.464 55.300 0.157 0.000 1.077 64 M CB 0.434 33.175 32.600 0.235 0.000 1.477 64 M HN -0.244 8.028 8.290 0.101 0.079 0.529 65 G N -3.594 105.281 108.800 0.125 0.000 2.136 65 G HA2 -0.429 3.619 3.960 0.040 0.000 0.242 65 G HA3 -0.429 3.527 3.960 -0.006 0.000 0.242 65 G C -0.396 174.499 174.900 -0.009 0.000 0.989 65 G CA -0.090 45.033 45.100 0.040 0.000 0.682 65 G HN -0.371 7.776 8.290 0.125 0.219 0.522 66 Y N 0.584 120.893 120.300 0.016 0.000 2.544 66 Y HA -0.205 4.467 4.550 0.032 -0.103 0.330 66 Y C 1.090 177.013 175.900 0.038 0.000 1.136 66 Y CA 0.537 58.653 58.100 0.028 0.000 1.417 66 Y CB -0.338 38.138 38.460 0.026 0.000 1.229 66 Y HN -0.362 8.131 8.280 0.401 0.028 0.532 67 T N 2.311 116.932 114.554 0.112 0.000 3.081 67 T HA 0.076 4.473 4.350 0.079 0.000 0.250 67 T C 0.476 175.288 174.700 0.187 0.000 1.100 67 T CA 1.239 63.410 62.100 0.117 0.000 1.038 67 T CB 0.609 69.529 68.868 0.087 0.000 0.962 67 T HN 0.543 8.809 8.240 0.043 0.000 0.516 68 H N 2.037 121.142 119.070 0.060 0.000 2.779 68 H HA 0.284 4.848 4.556 0.014 0.000 0.230 68 H C -2.107 173.243 175.328 0.036 0.000 1.365 68 H CA -0.935 55.134 56.048 0.035 0.000 1.086 68 H CB 1.303 31.077 29.762 0.021 0.000 2.038 68 H HN -0.541 7.864 8.280 0.284 0.046 0.558 69 V N 0.070 120.029 119.914 0.075 0.000 2.775 69 V HA -0.025 4.251 4.120 0.031 -0.137 0.299 69 V C -0.468 175.598 176.094 -0.047 0.000 1.062 69 V CA -0.675 61.639 62.300 0.022 0.000 1.063 69 V CB 0.267 32.102 31.823 0.020 0.000 0.994 69 V HN -0.060 8.164 8.190 0.057 0.000 0.483 70 E N 4.485 124.638 120.200 -0.079 0.000 2.292 70 E HA 0.233 4.529 4.350 -0.090 0.000 0.272 70 E C -2.074 174.463 176.600 -0.104 0.000 0.881 70 E CA -1.706 54.630 56.400 -0.107 0.000 0.754 70 E CB 4.226 33.834 29.700 -0.152 0.000 1.201 70 E HN 0.306 8.616 8.360 -0.083 0.000 0.425 71 N N 4.834 123.491 118.700 -0.071 0.000 2.422 71 N HA -0.021 4.701 4.740 -0.029 0.000 0.264 71 N C -0.489 174.996 175.510 -0.041 0.000 1.063 71 N CA 0.653 53.679 53.050 -0.040 0.000 0.959 71 N CB 0.670 39.148 38.487 -0.015 0.000 1.087 71 N HN 0.365 8.705 8.380 -0.067 0.000 0.483 72 A N 5.916 128.728 122.820 -0.013 0.000 2.348 72 A HA 0.235 4.545 4.320 -0.018 0.000 0.224 72 A C -0.649 177.006 177.584 0.118 0.000 1.227 72 A CA -0.426 51.623 52.037 0.020 0.000 0.885 72 A CB 0.666 19.645 19.000 -0.035 0.000 0.933 72 A HN 0.522 8.687 8.150 0.025 0.000 0.506 73 G N -1.146 107.722 108.800 0.113 0.000 2.520 73 G HA2 -0.308 3.765 3.960 0.084 0.000 0.248 73 G HA3 -0.308 3.711 3.960 0.097 0.000 0.248 73 G C -1.633 173.372 174.900 0.175 0.000 1.161 73 G CA -0.138 45.030 45.100 0.113 0.000 0.946 73 G HN -0.522 7.951 8.290 0.086 -0.132 0.565 74 G N -1.227 107.671 108.800 0.163 0.000 2.642 74 G HA2 0.592 4.879 3.960 0.307 0.000 0.293 74 G HA3 0.592 4.672 3.960 0.155 -0.027 0.293 74 G C -0.342 174.662 174.900 0.175 0.000 1.341 74 G CA -1.397 43.826 45.100 0.204 0.000 0.916 74 G HN -0.442 7.923 8.290 0.124 0.000 0.474 75 L N 0.857 122.213 121.223 0.221 0.000 2.187 75 L HA -0.298 4.082 4.340 0.066 0.000 0.213 75 L C 0.757 177.663 176.870 0.060 0.000 1.100 75 L CA 2.172 57.098 54.840 0.144 0.000 0.765 75 L CB 0.167 42.357 42.059 0.219 0.000 0.904 75 L HN 0.533 8.945 8.230 0.304 0.000 0.437 76 K N -2.929 117.510 120.400 0.066 0.000 2.228 76 K HA -0.224 4.112 4.320 0.027 0.000 0.202 76 K C 1.345 177.962 176.600 0.028 0.000 1.051 76 K CA 2.817 59.127 56.287 0.039 0.000 0.960 76 K CB -0.253 32.272 32.500 0.042 0.000 0.743 76 K HN -0.645 7.612 8.250 0.090 0.046 0.458 77 D N -1.783 118.641 120.400 0.039 0.000 2.338 77 D HA 0.026 4.682 4.640 0.026 0.000 0.208 77 D C 0.167 176.486 176.300 0.031 0.000 0.997 77 D CA 0.582 54.603 54.000 0.035 0.000 0.880 77 D CB 1.479 42.307 40.800 0.046 0.000 0.980 77 D HN -0.391 7.868 8.370 0.057 0.145 0.509 78 I N 2.147 122.734 120.570 0.028 0.000 2.587 78 I HA -0.243 3.955 4.170 0.048 0.000 0.284 78 I C -1.283 174.812 176.117 -0.037 0.000 1.134 78 I CA 1.090 62.394 61.300 0.005 0.000 1.410 78 I CB 0.088 38.057 38.000 -0.051 0.000 1.392 78 I HN -0.494 7.739 8.210 0.037 0.000 0.545 79 A N 7.404 130.205 122.820 -0.031 0.000 2.965 79 A HA 0.228 4.517 4.320 -0.051 0.000 0.304 79 A C -1.065 176.473 177.584 -0.077 0.000 1.214 79 A CA -0.724 51.286 52.037 -0.044 0.000 0.977 79 A CB -0.071 18.919 19.000 -0.018 0.000 1.127 79 A HN 0.421 8.571 8.150 -0.000 0.000 0.572 80 M N 0.425 119.939 119.600 -0.143 0.000 2.444 80 M HA 0.291 4.677 4.480 -0.157 0.000 0.319 80 M C -1.627 174.559 176.300 -0.190 0.000 1.183 80 M CA -2.417 52.759 55.300 -0.208 0.000 1.032 80 M CB -0.743 31.611 32.600 -0.409 0.000 1.569 80 M HN -0.732 7.387 8.290 -0.160 0.075 0.468 81 P HA -0.031 4.316 4.420 -0.122 0.000 0.267 81 P C -1.452 175.741 177.300 -0.178 0.000 1.201 81 P CA -0.182 62.828 63.100 -0.151 0.000 0.775 81 P CB 0.309 31.931 31.700 -0.129 0.000 0.854 82 K N 0.873 121.179 120.400 -0.157 0.000 2.444 82 K HA 0.689 5.042 4.320 -0.195 -0.150 0.252 82 K C -1.427 175.042 176.600 -0.219 0.000 0.993 82 K CA -1.563 54.615 56.287 -0.182 0.000 0.847 82 K CB 3.954 36.366 32.500 -0.146 0.000 1.340 82 K HN -0.094 8.076 8.250 -0.134 0.000 0.446 83 V N 0.497 120.201 119.914 -0.350 0.000 2.914 83 V HA 0.507 4.466 4.120 -0.268 0.000 0.314 83 V C -1.596 174.221 176.094 -0.461 0.000 1.084 83 V CA -1.819 60.229 62.300 -0.421 0.000 0.963 83 V CB 4.091 35.570 31.823 -0.574 0.000 1.025 83 V HN 0.695 8.637 8.190 -0.413 0.000 0.432 84 K N 1.759 121.975 120.400 -0.306 0.000 2.480 84 K HA 0.286 4.591 4.320 -0.224 -0.119 0.258 84 K C -0.872 175.638 176.600 -0.150 0.000 0.990 84 K CA -1.815 54.347 56.287 -0.209 0.000 0.857 84 K CB 3.646 36.068 32.500 -0.129 0.000 1.384 84 K HN 0.105 8.208 8.250 -0.244 0.000 0.446 85 G N 0.000 108.741 108.800 -0.098 0.000 5.446 85 G HA2 0.000 nan 3.960 nan 0.000 0.244 85 G HA3 0.000 4.041 3.960 -0.039 -0.104 0.244 85 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 85 G HN 0.000 8.132 8.290 -0.086 0.106 0.925