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 3lri_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFPAMPLSSL FVNGPRTLcG AELVDALQFV cGDRGFYFNK PTGYGSSSRR DATA SEQUENCE ACQTGIVDEc cFRScDLRRL EMYcAPLKPA KSA 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 M HA 0.000 4.379 4.480 -0.168 0.000 0.227 1 M C 0.000 176.327 176.300 0.046 0.000 1.140 1 M CA 0.000 55.225 55.300 -0.125 0.000 0.988 1 M CB 0.000 32.385 32.600 -0.358 0.000 1.302 2 F N -3.065 116.892 119.950 0.012 0.000 2.086 2 F HA -0.265 4.268 4.527 0.010 0.000 0.338 2 F C -1.894 173.914 175.800 0.013 0.000 1.105 2 F CA -0.591 57.416 58.000 0.013 0.000 1.151 2 F CB -1.188 37.822 39.000 0.017 0.000 1.729 2 F HN 0.030 7.927 8.300 -0.673 0.000 0.750 3 P HA -0.057 4.409 4.420 0.076 0.000 0.200 3 P C -0.590 176.764 177.300 0.089 0.000 1.198 3 P CA 0.416 63.565 63.100 0.083 0.000 0.892 3 P CB 0.479 32.205 31.700 0.044 0.000 0.724 4 A N -1.984 120.880 122.820 0.074 0.000 1.942 4 A HA -0.269 4.079 4.320 0.046 0.000 0.227 4 A C 0.999 178.621 177.584 0.063 0.000 1.445 4 A CA 1.813 53.886 52.037 0.060 0.000 0.704 4 A CB -0.808 18.226 19.000 0.057 0.000 0.841 4 A HN -0.041 8.148 8.150 0.066 0.000 0.495 5 M N -2.106 117.546 119.600 0.088 0.000 2.207 5 M HA -0.168 4.334 4.480 0.036 0.000 0.296 5 M C -0.653 175.680 176.300 0.055 0.000 1.012 5 M CA -0.691 54.648 55.300 0.065 0.000 1.088 5 M CB -1.250 31.401 32.600 0.084 0.000 1.407 5 M HN -0.330 8.043 8.290 0.125 -0.008 0.425 6 P HA -0.001 4.440 4.420 0.034 0.000 0.213 6 P C -1.052 176.275 177.300 0.046 0.000 1.169 6 P CA 1.220 64.339 63.100 0.033 0.000 0.885 6 P CB 0.439 32.151 31.700 0.020 0.000 0.779 7 L N -3.099 118.153 121.223 0.048 0.000 2.653 7 L HA 0.193 4.581 4.340 0.080 0.000 0.257 7 L C -2.190 174.726 176.870 0.076 0.000 0.969 7 L CA -0.132 54.748 54.840 0.067 0.000 0.869 7 L CB 2.162 44.257 42.059 0.058 0.000 1.439 7 L HN -0.636 7.613 8.230 0.030 0.000 0.414 8 S N 1.047 116.818 115.700 0.119 0.000 2.584 8 S HA 0.336 4.979 4.470 0.104 -0.110 0.189 8 S C -1.842 172.859 174.600 0.168 0.000 0.869 8 S CA -0.040 58.253 58.200 0.156 0.000 1.097 8 S CB 0.365 63.735 63.200 0.282 0.000 1.677 8 S HN 0.210 8.592 8.310 0.120 0.000 0.460 9 S N 0.941 116.714 115.700 0.121 0.000 2.357 9 S HA 0.198 4.731 4.470 0.105 0.000 0.209 9 S C -1.187 173.453 174.600 0.066 0.000 0.981 9 S CA 0.453 58.710 58.200 0.094 0.000 1.106 9 S CB 1.177 64.420 63.200 0.073 0.000 1.266 9 S HN -0.184 8.191 8.310 0.108 0.000 0.410 10 L N 2.621 123.885 121.223 0.067 0.000 2.425 10 L HA -0.147 4.163 4.340 -0.050 0.000 0.492 10 L C -1.472 175.384 176.870 -0.024 0.000 0.822 10 L CA 1.507 56.347 54.840 -0.000 0.000 2.099 10 L CB 0.428 42.495 42.059 0.013 0.000 1.690 10 L HN 0.563 8.851 8.230 0.097 0.000 0.481 11 F N -2.381 117.594 119.950 0.041 0.000 2.841 11 F HA 0.020 4.572 4.527 0.041 0.000 0.410 11 F C -1.858 173.975 175.800 0.054 0.000 0.898 11 F CA 0.092 58.118 58.000 0.043 0.000 0.967 11 F CB 2.078 41.099 39.000 0.036 0.000 1.227 11 F HN -0.600 7.834 8.300 0.225 0.000 0.570 12 V N 0.310 120.377 119.914 0.255 0.000 2.304 12 V HA -0.046 4.258 4.120 0.154 -0.092 0.262 12 V C -0.849 175.349 176.094 0.173 0.000 1.061 12 V CA -0.762 61.638 62.300 0.166 0.000 0.872 12 V CB -0.065 31.814 31.823 0.093 0.000 1.077 12 V HN -0.498 7.829 8.190 0.229 0.000 0.480 13 N N 9.262 128.062 118.700 0.167 0.000 2.920 13 N HA 0.070 4.903 4.740 0.155 0.000 0.310 13 N C -0.441 175.161 175.510 0.154 0.000 1.384 13 N CA -0.830 52.311 53.050 0.151 0.000 1.083 13 N CB -0.758 37.803 38.487 0.124 0.000 1.389 13 N HN 0.403 8.884 8.380 0.168 0.000 0.521 14 G N -1.254 107.674 108.800 0.213 0.000 3.675 14 G HA2 -0.153 4.014 3.960 0.346 0.000 0.206 14 G HA3 -0.153 3.895 3.960 0.147 0.000 0.206 14 G C -2.232 172.760 174.900 0.153 0.000 1.086 14 G CA 0.227 45.471 45.100 0.240 0.000 0.894 14 G HN -0.606 7.759 8.290 0.242 0.071 0.412 15 P HA 0.326 4.666 4.420 -0.134 0.000 0.329 15 P C -1.376 175.716 177.300 -0.346 0.000 1.319 15 P CA -0.780 62.255 63.100 -0.107 0.000 0.742 15 P CB 0.753 32.466 31.700 0.022 0.000 1.564 16 R N -2.777 117.566 120.500 -0.261 0.000 1.806 16 R HA -0.050 3.951 4.340 -0.565 0.000 0.156 16 R C 0.389 176.612 176.300 -0.128 0.000 1.954 16 R CA 2.162 58.079 56.100 -0.306 0.000 1.548 16 R CB 1.176 31.347 30.300 -0.215 0.000 1.149 16 R HN -0.076 8.114 8.270 -0.133 0.000 0.478 17 T N -0.575 113.939 114.554 -0.067 0.000 3.223 17 T HA 0.040 4.392 4.350 0.004 0.000 0.259 17 T C -0.413 174.279 174.700 -0.014 0.000 1.015 17 T CA -1.198 60.891 62.100 -0.018 0.000 0.908 17 T CB -0.304 68.555 68.868 -0.015 0.000 1.054 17 T HN 0.013 8.213 8.240 -0.067 0.000 0.567 18 L N -0.289 120.925 121.223 -0.014 0.000 2.600 18 L HA 0.138 4.432 4.340 -0.077 0.000 0.221 18 L C -0.617 176.212 176.870 -0.068 0.000 1.197 18 L CA 0.042 54.861 54.840 -0.034 0.000 0.838 18 L CB 0.893 42.981 42.059 0.048 0.000 1.474 18 L HN -0.653 7.491 8.230 -0.015 0.077 0.514 19 c N -1.087 117.408 118.600 -0.175 0.000 2.589 19 c HA 0.205 4.575 4.570 -0.379 -0.027 0.307 19 c C -0.825 173.281 174.090 0.027 0.000 1.328 19 c CA -0.416 55.700 56.329 -0.356 0.000 1.742 19 c CB -1.159 40.836 42.510 -0.858 0.000 2.037 19 c HN 0.099 8.229 8.230 -0.166 0.000 0.592 20 G N -1.660 107.207 108.800 0.111 0.000 2.788 20 G HA2 -0.192 3.918 3.960 0.151 0.000 0.686 20 G HA3 -0.192 3.891 3.960 0.184 -0.012 0.686 20 G C -0.763 174.268 174.900 0.218 0.000 1.147 20 G CA -0.357 44.843 45.100 0.167 0.000 0.755 20 G HN -0.857 7.398 8.290 0.088 0.088 0.634 21 A N 1.339 124.258 122.820 0.164 0.000 2.178 21 A HA -0.225 4.188 4.320 0.154 0.000 0.218 21 A C 1.473 179.150 177.584 0.155 0.000 1.157 21 A CA 2.082 54.187 52.037 0.112 0.000 0.689 21 A CB -0.257 18.729 19.000 -0.024 0.000 0.787 21 A HN 0.405 8.627 8.150 0.119 0.000 0.465 22 E N -0.653 119.650 120.200 0.172 0.000 2.055 22 E HA -0.395 4.024 4.350 0.115 0.000 0.209 22 E C 2.212 178.952 176.600 0.234 0.000 1.036 22 E CA 3.166 59.663 56.400 0.161 0.000 0.849 22 E CB -0.726 29.060 29.700 0.144 0.000 0.767 22 E HN -0.090 8.300 8.360 0.162 0.067 0.461 23 L N -2.746 118.669 121.223 0.319 0.000 2.197 23 L HA -0.394 4.114 4.340 0.281 0.000 0.215 23 L C 2.224 179.475 176.870 0.635 0.000 1.095 23 L CA 2.725 57.803 54.840 0.397 0.000 0.764 23 L CB -0.421 41.777 42.059 0.231 0.000 0.897 23 L HN -0.470 7.928 8.230 0.281 0.000 0.436 24 V N 0.828 121.071 119.914 0.548 0.000 2.323 24 V HA -0.365 3.916 4.120 0.075 -0.116 0.244 24 V C 1.863 178.045 176.094 0.147 0.000 1.041 24 V CA 3.526 65.803 62.300 -0.038 0.000 1.025 24 V CB 0.023 31.372 31.823 -0.791 0.000 0.656 24 V HN 0.199 8.518 8.190 0.523 0.184 0.451 25 D N -1.045 119.433 120.400 0.130 0.000 2.310 25 D HA -0.265 4.446 4.640 0.120 0.000 0.212 25 D C 1.205 177.658 176.300 0.254 0.000 0.965 25 D CA 3.382 57.470 54.000 0.147 0.000 0.879 25 D CB -0.175 40.684 40.800 0.098 0.000 0.921 25 D HN -0.176 8.174 8.370 0.118 0.090 0.510 26 A N -0.317 122.682 122.820 0.298 0.000 1.840 26 A HA -0.291 4.347 4.320 0.530 0.000 0.214 26 A C 1.394 179.196 177.584 0.364 0.000 1.198 26 A CA 3.070 55.357 52.037 0.417 0.000 0.608 26 A CB -0.168 19.036 19.000 0.339 0.000 0.839 26 A HN -0.426 7.794 8.150 0.292 0.104 0.443 27 L N -2.689 118.688 121.223 0.257 0.000 2.043 27 L HA -0.399 3.983 4.340 -0.004 -0.045 0.212 27 L C 2.864 179.700 176.870 -0.057 0.000 1.075 27 L CA 3.439 58.301 54.840 0.037 0.000 0.752 27 L CB -0.573 41.454 42.059 -0.055 0.000 0.891 27 L HN -0.629 7.806 8.230 0.343 0.000 0.432 28 Q N -3.647 116.220 119.800 0.112 0.000 2.432 28 Q HA -0.136 4.208 4.340 0.005 0.000 0.205 28 Q C 2.142 178.203 176.000 0.103 0.000 0.945 28 Q CA 0.508 56.370 55.803 0.099 0.000 0.924 28 Q CB -0.320 28.532 28.738 0.190 0.000 1.016 28 Q HN -0.313 8.095 8.270 0.231 0.001 0.503 29 F N 1.759 121.734 119.950 0.041 0.000 2.186 29 F HA -0.231 4.315 4.527 0.032 0.000 0.299 29 F C 0.630 176.442 175.800 0.019 0.000 1.090 29 F CA 2.688 60.708 58.000 0.033 0.000 1.307 29 F CB -0.376 38.651 39.000 0.044 0.000 1.019 29 F HN -0.177 8.026 8.300 0.308 0.281 0.489 30 V N -1.313 118.123 119.914 -0.797 0.000 3.125 30 V HA -0.167 3.393 4.120 -0.934 0.000 0.249 30 V C 0.965 176.857 176.094 -0.337 0.000 1.113 30 V CA 2.461 64.265 62.300 -0.826 0.000 1.106 30 V CB 0.206 31.514 31.823 -0.858 0.000 0.768 30 V HN -0.520 7.368 8.190 -0.504 0.000 0.468 31 c N -0.749 117.715 118.600 -0.226 0.000 2.551 31 c HA 0.104 4.593 4.570 -0.136 0.000 0.277 31 c C -0.078 173.972 174.090 -0.067 0.000 1.349 31 c CA 0.660 56.907 56.329 -0.137 0.000 1.750 31 c CB 0.631 43.048 42.510 -0.154 0.000 2.058 31 c HN -0.564 7.454 8.230 -0.215 0.082 0.518 32 G N 0.814 109.594 108.800 -0.034 0.000 1.853 32 G HA2 -0.071 3.898 3.960 0.017 0.000 0.225 32 G HA3 -0.071 3.900 3.960 0.019 0.000 0.225 32 G C -1.556 173.384 174.900 0.066 0.000 1.960 32 G CA -0.058 45.053 45.100 0.019 0.000 0.909 32 G HN -0.125 7.980 8.290 -0.041 0.160 0.599 33 D N 5.301 125.759 120.400 0.098 0.000 2.311 33 D HA -0.453 4.317 4.640 0.182 -0.021 0.204 33 D C 0.825 177.174 176.300 0.082 0.000 1.000 33 D CA 2.153 56.228 54.000 0.125 0.000 0.910 33 D CB 0.232 41.099 40.800 0.113 0.000 0.900 33 D HN 0.496 8.924 8.370 0.097 0.000 0.463 34 R N -2.998 117.538 120.500 0.059 0.000 2.228 34 R HA -0.258 4.100 4.340 0.030 0.000 0.264 34 R C 0.445 176.765 176.300 0.034 0.000 1.179 34 R CA 0.595 56.718 56.100 0.040 0.000 0.998 34 R CB -0.204 30.117 30.300 0.036 0.000 0.885 34 R HN 0.245 8.498 8.270 0.055 0.050 0.466 35 G N -2.114 106.723 108.800 0.062 0.000 3.225 35 G HA2 -0.317 3.687 3.960 0.073 0.000 0.686 35 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.686 35 G C -2.013 172.926 174.900 0.066 0.000 1.105 35 G CA -0.564 44.564 45.100 0.045 0.000 0.831 35 G HN -0.225 8.084 8.290 0.088 0.034 0.578 36 F N 4.625 124.517 119.950 -0.098 0.000 2.631 36 F HA 0.335 4.808 4.527 -0.089 0.000 0.350 36 F C -1.957 173.702 175.800 -0.235 0.000 1.080 36 F CA -1.959 55.972 58.000 -0.116 0.000 1.026 36 F CB 2.776 41.735 39.000 -0.068 0.000 1.347 36 F HN -0.450 7.948 8.300 0.164 0.000 0.501 37 Y N -0.045 119.105 120.300 -1.916 0.000 3.122 37 Y HA -0.021 3.842 4.550 -1.146 0.000 0.399 37 Y C -1.720 173.312 175.900 -1.446 0.000 1.220 37 Y CA -0.210 56.977 58.100 -1.521 0.000 1.277 37 Y CB 2.257 40.039 38.460 -1.129 0.000 1.350 37 Y HN 0.098 6.383 8.280 -3.324 0.000 0.865 38 F N -4.768 114.962 119.950 -0.367 0.000 2.110 38 F HA -0.018 4.524 4.527 0.024 0.000 0.213 38 F C -0.490 175.094 175.800 -0.360 0.000 1.314 38 F CA 0.029 57.910 58.000 -0.199 0.000 1.173 38 F CB 0.726 39.709 39.000 -0.028 0.000 2.044 38 F HN -0.146 7.758 8.300 -0.659 0.000 0.118 39 N N 2.000 120.693 118.700 -0.011 0.000 2.739 39 N HA -0.111 4.667 4.740 0.064 0.000 0.266 39 N C -0.993 174.351 175.510 -0.277 0.000 1.168 39 N CA -0.522 52.494 53.050 -0.057 0.000 1.055 39 N CB -1.441 37.047 38.487 0.003 0.000 1.393 39 N HN 0.023 8.476 8.380 0.123 0.000 0.514 40 K N 5.198 125.400 120.400 -0.331 0.000 2.299 40 K HA 0.380 4.428 4.320 -0.454 0.000 0.268 40 K C -1.461 175.054 176.600 -0.143 0.000 1.075 40 K CA -3.493 52.571 56.287 -0.371 0.000 0.936 40 K CB -0.045 32.172 32.500 -0.471 0.000 1.228 40 K HN -0.501 7.583 8.250 -0.244 0.019 0.454 41 P HA 0.188 4.593 4.420 -0.026 0.000 0.249 41 P C -0.746 176.544 177.300 -0.017 0.000 1.686 41 P CA -0.702 62.366 63.100 -0.055 0.000 0.873 41 P CB -1.203 30.448 31.700 -0.083 0.000 1.828 42 T N 2.622 117.170 114.554 -0.009 0.000 2.210 42 T HA -0.488 3.869 4.350 0.011 0.000 0.204 42 T C 1.792 176.529 174.700 0.063 0.000 1.651 42 T CA 3.502 65.614 62.100 0.021 0.000 1.240 42 T CB -0.101 68.783 68.868 0.028 0.000 0.866 42 T HN 0.011 8.132 8.240 -0.027 0.104 0.385 43 G N 1.481 110.327 108.800 0.078 0.000 2.764 43 G HA2 -0.265 3.746 3.960 0.084 0.000 0.219 43 G HA3 -0.265 3.756 3.960 0.102 0.000 0.219 43 G C -0.678 174.356 174.900 0.222 0.000 1.259 43 G CA 1.663 46.829 45.100 0.111 0.000 0.793 43 G HN 0.248 8.578 8.290 0.066 0.000 0.633 44 Y N -0.741 119.561 120.300 0.003 0.000 2.480 44 Y HA 0.157 4.705 4.550 -0.003 0.000 0.329 44 Y C -0.052 175.848 175.900 -0.000 0.000 1.127 44 Y CA -1.229 56.871 58.100 -0.000 0.000 1.037 44 Y CB 2.159 40.620 38.460 0.001 0.000 1.320 44 Y HN -0.752 7.643 8.280 0.192 0.000 0.446 45 G N 3.578 112.185 108.800 -0.322 0.000 2.802 45 G HA2 -0.505 3.367 3.960 -0.146 0.000 0.222 45 G HA3 -0.505 3.258 3.960 -0.329 0.000 0.222 45 G C 1.246 176.070 174.900 -0.126 0.000 1.248 45 G CA 2.068 47.023 45.100 -0.241 0.000 0.787 45 G HN 0.349 8.313 8.290 -0.543 0.000 0.643 46 S N 1.219 116.829 115.700 -0.150 0.000 3.983 46 S HA -0.036 4.422 4.470 -0.020 0.000 0.194 46 S C -0.816 173.841 174.600 0.095 0.000 1.464 46 S CA -0.139 58.052 58.200 -0.015 0.000 1.021 46 S CB -0.929 62.264 63.200 -0.012 0.000 1.424 46 S HN 0.029 8.145 8.310 -0.324 0.000 0.473 47 S N 2.145 117.903 115.700 0.097 0.000 2.753 47 S HA 0.109 4.637 4.470 0.096 0.000 0.147 47 S C -2.267 172.389 174.600 0.094 0.000 0.980 47 S CA 0.278 58.553 58.200 0.125 0.000 1.044 47 S CB 0.247 63.576 63.200 0.215 0.000 1.715 47 S HN -0.478 7.806 8.310 0.058 0.061 0.515 48 S N 1.370 117.112 115.700 0.069 0.000 2.552 48 S HA 0.101 4.617 4.470 0.077 0.000 0.272 48 S C -1.586 173.051 174.600 0.061 0.000 1.150 48 S CA -0.480 57.765 58.200 0.076 0.000 0.849 48 S CB 2.558 65.814 63.200 0.093 0.000 1.113 48 S HN -0.188 8.154 8.310 0.054 0.000 0.458 49 R N 2.970 123.513 120.500 0.072 0.000 2.730 49 R HA -0.224 4.128 4.340 0.020 0.000 0.327 49 R C -0.605 175.688 176.300 -0.012 0.000 0.825 49 R CA 0.660 56.782 56.100 0.036 0.000 1.130 49 R CB -0.139 30.197 30.300 0.060 0.000 0.883 49 R HN 0.247 8.572 8.270 0.092 0.000 0.407 50 R N 2.689 123.166 120.500 -0.038 0.000 3.924 50 R HA -0.327 3.985 4.340 -0.046 0.000 0.279 50 R C -0.233 175.973 176.300 -0.157 0.000 0.562 50 R CA 1.043 57.101 56.100 -0.071 0.000 1.007 50 R CB -1.777 28.483 30.300 -0.066 0.000 0.920 50 R HN 0.273 8.528 8.270 -0.025 0.000 0.332 51 A N 3.726 126.453 122.820 -0.155 0.000 5.450 51 A HA 0.194 4.301 4.320 -0.354 0.000 0.198 51 A C -1.184 176.353 177.584 -0.078 0.000 0.883 51 A CA 0.041 51.885 52.037 -0.322 0.000 0.784 51 A CB 1.032 19.464 19.000 -0.947 0.000 2.043 51 A HN -0.157 7.953 8.150 -0.066 0.000 0.994 52 C N -1.939 117.433 119.300 0.119 0.000 5.885 52 C HA -0.567 4.109 4.460 0.360 0.000 0.328 52 C C 0.974 175.996 174.990 0.053 0.000 2.433 52 C CA 2.998 62.134 59.018 0.197 0.000 2.197 52 C CB -0.859 26.947 27.740 0.110 0.000 3.236 52 C HN 0.316 8.655 8.230 0.181 0.000 0.260 53 Q N 1.486 121.276 119.800 -0.017 0.000 2.315 53 Q HA -0.418 3.887 4.340 -0.059 0.000 0.213 53 Q C 0.094 176.052 176.000 -0.071 0.000 0.994 53 Q CA 2.424 58.193 55.803 -0.057 0.000 0.906 53 Q CB -0.262 28.434 28.738 -0.070 0.000 0.918 53 Q HN 0.145 8.370 8.270 -0.021 0.033 0.427 54 T N -1.167 113.351 114.554 -0.060 0.000 3.473 54 T HA -0.104 4.466 4.350 -0.078 -0.266 0.247 54 T C 0.020 174.704 174.700 -0.027 0.000 1.010 54 T CA 1.026 63.090 62.100 -0.060 0.000 0.940 54 T CB -1.387 67.425 68.868 -0.094 0.000 1.068 54 T HN -0.370 7.794 8.240 -0.063 0.038 0.604 55 G N 1.317 110.085 108.800 -0.054 0.000 2.863 55 G HA2 -0.331 3.588 3.960 -0.100 0.000 0.334 55 G HA3 -0.331 3.544 3.960 -0.143 0.000 0.334 55 G C 0.843 175.642 174.900 -0.167 0.000 0.227 55 G CA 0.786 45.818 45.100 -0.114 0.000 1.215 55 G HN -0.293 7.835 8.290 -0.062 0.124 0.333 56 I N 2.344 122.813 120.570 -0.168 0.000 2.953 56 I HA -0.314 3.859 4.170 -0.043 -0.028 0.271 56 I C 0.012 175.870 176.117 -0.432 0.000 1.286 56 I CA 1.898 63.092 61.300 -0.176 0.000 1.449 56 I CB -0.050 37.984 38.000 0.057 0.000 1.086 56 I HN 0.490 8.665 8.210 -0.058 0.000 0.483 57 V N -5.494 114.042 119.914 -0.631 0.000 2.911 57 V HA -0.121 3.728 4.120 -0.452 0.000 0.237 57 V C 1.200 177.097 176.094 -0.329 0.000 1.156 57 V CA 1.756 63.717 62.300 -0.564 0.000 1.180 57 V CB 0.004 31.371 31.823 -0.761 0.000 0.932 57 V HN -0.313 7.438 8.190 -0.574 0.095 0.483 58 D N -0.499 119.744 120.400 -0.262 0.000 2.271 58 D HA -0.134 4.400 4.640 -0.176 0.000 0.206 58 D C 0.842 177.093 176.300 -0.083 0.000 0.967 58 D CA 2.710 56.613 54.000 -0.162 0.000 0.867 58 D CB -0.184 40.532 40.800 -0.140 0.000 0.960 58 D HN 0.038 8.184 8.370 -0.286 0.053 0.509 59 E N 0.082 120.218 120.200 -0.107 0.000 2.318 59 E HA -0.020 4.304 4.350 -0.045 0.000 0.193 59 E C 2.565 179.177 176.600 0.020 0.000 0.998 59 E CA 2.372 58.743 56.400 -0.048 0.000 0.859 59 E CB 0.438 30.091 29.700 -0.078 0.000 0.812 59 E HN 0.745 8.831 8.360 -0.155 0.181 0.492 60 c N -0.350 118.228 118.600 -0.036 0.000 2.505 60 c HA 0.099 4.831 4.570 0.024 -0.148 0.279 60 c C 1.989 176.082 174.090 0.004 0.000 1.316 60 c CA 3.000 59.323 56.329 -0.009 0.000 1.720 60 c CB -1.598 40.892 42.510 -0.033 0.000 2.050 60 c HN 0.049 8.213 8.230 -0.109 0.000 0.493 61 c N -0.388 118.178 118.600 -0.057 0.000 2.450 61 c HA -0.156 4.400 4.570 -0.024 0.000 0.279 61 c C 0.849 174.965 174.090 0.044 0.000 1.335 61 c CA 3.548 59.834 56.329 -0.071 0.000 1.749 61 c CB -1.283 41.007 42.510 -0.368 0.000 1.963 61 c HN -0.364 7.795 8.230 -0.118 0.000 0.501 62 F N 0.042 119.949 119.950 -0.071 0.000 2.274 62 F HA -0.086 4.436 4.527 -0.009 0.000 0.288 62 F C 0.186 175.975 175.800 -0.019 0.000 1.069 62 F CA 1.536 59.517 58.000 -0.033 0.000 1.343 62 F CB 1.390 40.362 39.000 -0.047 0.000 1.089 62 F HN -0.715 7.599 8.300 0.178 0.092 0.517 63 R N 0.988 121.699 120.500 0.352 0.000 2.369 63 R HA 0.116 4.600 4.340 0.239 0.000 0.310 63 R C -1.031 175.330 176.300 0.101 0.000 1.141 63 R CA -1.422 54.813 56.100 0.226 0.000 1.116 63 R CB -0.185 30.222 30.300 0.178 0.000 1.135 63 R HN 0.199 8.464 8.270 0.278 0.172 0.529 64 S N 4.036 119.775 115.700 0.064 0.000 3.899 64 S HA -0.371 4.126 4.470 0.044 0.000 0.465 64 S C -0.490 174.140 174.600 0.049 0.000 0.974 64 S CA 2.375 60.602 58.200 0.046 0.000 1.596 64 S CB -0.697 62.521 63.200 0.030 0.000 0.943 64 S HN 0.297 8.636 8.310 0.047 0.000 0.575 65 c N 7.955 126.586 118.600 0.052 0.000 2.437 65 c HA 0.283 4.882 4.570 0.049 0.000 0.307 65 c C -0.534 173.597 174.090 0.068 0.000 1.093 65 c CA -2.361 54.001 56.329 0.054 0.000 1.463 65 c CB 0.679 43.220 42.510 0.051 0.000 1.926 65 c HN -0.189 8.072 8.230 0.052 0.000 0.420 66 D N 6.360 126.800 120.400 0.068 0.000 1.880 66 D HA -0.170 4.517 4.640 0.079 0.000 0.265 66 D C 0.961 177.330 176.300 0.115 0.000 1.095 66 D CA 0.486 54.535 54.000 0.083 0.000 0.954 66 D CB -0.024 40.821 40.800 0.074 0.000 1.234 66 D HN 0.185 8.589 8.370 0.057 0.000 0.465 67 L N -3.657 117.651 121.223 0.142 0.000 2.554 67 L HA 0.219 4.692 4.340 0.222 0.000 0.225 67 L C 0.762 177.702 176.870 0.117 0.000 1.104 67 L CA 2.316 57.278 54.840 0.202 0.000 0.866 67 L CB 0.293 42.579 42.059 0.377 0.000 1.047 67 L HN -0.162 8.145 8.230 0.129 0.000 0.468 68 R N -0.577 119.973 120.500 0.082 0.000 2.091 68 R HA -0.270 4.244 4.340 0.031 -0.156 0.238 68 R C 2.798 179.119 176.300 0.036 0.000 1.136 68 R CA 3.495 59.621 56.100 0.044 0.000 0.959 68 R CB -0.848 29.473 30.300 0.036 0.000 0.856 68 R HN 0.239 8.523 8.270 0.085 0.037 0.437 69 R N -2.034 118.498 120.500 0.054 0.000 2.061 69 R HA -0.169 4.189 4.340 0.030 0.000 0.230 69 R C 2.025 178.375 176.300 0.084 0.000 1.140 69 R CA 2.723 58.856 56.100 0.056 0.000 0.940 69 R CB -0.973 29.366 30.300 0.064 0.000 0.839 69 R HN -0.080 8.229 8.270 0.065 0.000 0.429 70 L N -3.053 118.237 121.223 0.112 0.000 2.137 70 L HA -0.400 4.043 4.340 0.171 0.000 0.213 70 L C 1.334 178.213 176.870 0.015 0.000 1.085 70 L CA 3.396 58.307 54.840 0.118 0.000 0.760 70 L CB -1.053 41.111 42.059 0.175 0.000 0.893 70 L HN -0.414 7.889 8.230 0.121 0.000 0.434 71 E N -3.359 116.833 120.200 -0.012 0.000 2.152 71 E HA -0.277 3.995 4.350 -0.131 0.000 0.192 71 E C 1.506 178.080 176.600 -0.044 0.000 0.983 71 E CA 1.842 58.197 56.400 -0.075 0.000 0.818 71 E CB -0.074 29.575 29.700 -0.086 0.000 0.758 71 E HN -0.424 7.837 8.360 0.017 0.109 0.467 72 M N -1.136 118.462 119.600 -0.004 0.000 2.067 72 M HA -0.291 4.178 4.480 -0.019 0.000 0.260 72 M C 1.933 178.253 176.300 0.034 0.000 1.069 72 M CA 2.003 57.301 55.300 -0.003 0.000 1.117 72 M CB 0.064 32.656 32.600 -0.014 0.000 1.334 72 M HN -0.102 8.058 8.290 0.013 0.138 0.407 73 Y N -3.481 116.772 120.300 -0.079 0.000 2.497 73 Y HA -0.169 4.349 4.550 -0.053 0.000 0.292 73 Y C 0.077 175.847 175.900 -0.217 0.000 1.137 73 Y CA 0.749 58.792 58.100 -0.095 0.000 1.285 73 Y CB -0.571 37.863 38.460 -0.044 0.000 0.991 73 Y HN -0.503 7.879 8.280 0.170 0.000 0.556 74 c N -0.045 118.505 118.600 -0.084 0.000 2.839 74 c HA -0.297 4.041 4.570 -0.386 0.000 0.175 74 c C -0.456 173.468 174.090 -0.277 0.000 1.563 74 c CA -0.174 56.007 56.329 -0.247 0.000 1.913 74 c CB -2.870 39.557 42.510 -0.138 0.000 1.355 74 c HN -0.754 7.277 8.230 -0.045 0.172 0.369 75 A N 1.622 124.132 122.820 -0.517 0.000 2.371 75 A HA 0.095 4.354 4.320 0.005 0.063 0.257 75 A C -2.333 175.216 177.584 -0.058 0.000 1.089 75 A CA -1.955 49.953 52.037 -0.215 0.000 0.794 75 A CB 0.437 19.406 19.000 -0.050 0.000 1.029 75 A HN -0.160 7.463 8.150 -0.853 0.015 0.488 76 P HA 0.036 4.556 4.420 0.167 0.000 0.273 76 P C -0.518 176.991 177.300 0.348 0.000 1.319 76 P CA -0.840 62.387 63.100 0.211 0.000 0.885 76 P CB -0.649 31.121 31.700 0.116 0.000 1.015 77 L N 1.407 122.920 121.223 0.483 0.000 2.586 77 L HA -0.245 4.012 4.340 -0.138 0.000 0.307 77 L C -1.033 175.875 176.870 0.063 0.000 1.274 77 L CA 1.279 56.236 54.840 0.195 0.000 0.857 77 L CB 0.387 42.538 42.059 0.152 0.000 1.099 77 L HN -0.265 8.294 8.230 0.548 0.000 0.525 78 K N 2.859 123.255 120.400 -0.007 0.000 2.484 78 K HA 0.345 4.686 4.320 0.035 0.000 0.226 78 K C -1.923 174.683 176.600 0.011 0.000 1.031 78 K CA -3.164 53.142 56.287 0.031 0.000 1.026 78 K CB 0.342 32.870 32.500 0.046 0.000 1.412 78 K HN 0.224 8.434 8.250 -0.066 0.000 0.492 79 P HA 0.109 4.492 4.420 -0.062 0.000 0.275 79 P C -1.615 175.677 177.300 -0.015 0.000 1.227 79 P CA -0.000 63.082 63.100 -0.030 0.000 0.781 79 P CB 0.805 32.492 31.700 -0.022 0.000 0.906 80 A N 3.745 126.549 122.820 -0.027 0.000 1.602 80 A HA -0.009 4.307 4.320 -0.006 0.000 0.198 80 A C -0.779 176.792 177.584 -0.021 0.000 1.957 80 A CA 0.862 52.892 52.037 -0.013 0.000 1.550 80 A CB 0.897 19.899 19.000 0.004 0.000 1.537 80 A HN 0.419 8.539 8.150 -0.050 0.000 0.312 81 K N -2.824 117.552 120.400 -0.039 0.000 3.409 81 K HA 0.036 4.335 4.320 -0.035 0.000 0.141 81 K C -0.485 176.076 176.600 -0.065 0.000 0.943 81 K CA 0.335 56.599 56.287 -0.039 0.000 0.969 81 K CB -0.259 32.230 32.500 -0.020 0.000 0.637 81 K HN -0.397 7.819 8.250 -0.058 0.000 0.386 82 S N 1.282 116.917 115.700 -0.107 0.000 2.429 82 S HA -0.299 4.029 4.470 -0.237 0.000 0.263 82 S C 0.489 175.025 174.600 -0.106 0.000 1.084 82 S CA 2.293 60.394 58.200 -0.165 0.000 1.284 82 S CB -0.048 63.039 63.200 -0.187 0.000 1.192 82 S HN 0.002 8.247 8.310 -0.107 0.000 0.436 83 A N 0.000 122.777 122.820 -0.071 0.000 2.254 83 A HA 0.000 4.303 4.320 -0.028 0.000 0.244 83 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 83 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 83 A HN 0.000 8.107 8.150 -0.071 0.000 0.486