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 1fks_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 2.673 3.960 -2.145 0.000 0.244 1 G C 0.000 174.413 174.900 -0.812 0.000 0.946 1 G CA 0.000 44.493 45.100 -1.011 0.000 0.502 2 V N 1.611 121.112 119.914 -0.688 0.000 2.864 2 V HA 0.965 5.181 4.120 -0.193 -0.211 0.314 2 V C -2.274 173.744 176.094 -0.127 0.000 1.073 2 V CA -3.255 58.891 62.300 -0.257 0.000 0.956 2 V CB 2.707 34.489 31.823 -0.069 0.000 1.023 2 V HN -0.311 7.442 8.190 -0.729 0.000 0.435 3 Q N 6.169 125.932 119.800 -0.061 0.000 2.399 3 Q HA 0.317 4.637 4.340 -0.034 0.000 0.276 3 Q C -2.086 173.911 176.000 -0.006 0.000 1.098 3 Q CA -1.690 54.094 55.803 -0.031 0.000 0.827 3 Q CB 3.556 32.278 28.738 -0.026 0.000 1.386 3 Q HN -0.107 8.137 8.270 -0.044 0.000 0.443 4 V N 1.707 121.621 119.914 0.000 0.000 2.380 4 V HA 0.080 4.203 4.120 0.006 0.000 0.286 4 V C -1.410 174.690 176.094 0.010 0.000 1.015 4 V CA 0.108 62.412 62.300 0.007 0.000 0.834 4 V CB 0.435 32.266 31.823 0.014 0.000 1.009 4 V HN 0.322 8.511 8.190 -0.002 0.000 0.428 5 E N 9.949 130.156 120.200 0.011 0.000 2.063 5 E HA 0.289 4.645 4.350 0.010 0.000 0.265 5 E C -0.804 175.802 176.600 0.010 0.000 0.919 5 E CA -1.624 54.782 56.400 0.011 0.000 0.756 5 E CB 1.249 30.957 29.700 0.013 0.000 1.120 5 E HN 0.019 8.387 8.360 0.014 0.000 0.414 6 T N 6.138 120.697 114.554 0.008 0.000 2.899 6 T HA -0.070 4.393 4.350 0.001 -0.113 0.295 6 T C -0.417 174.285 174.700 0.002 0.000 1.033 6 T CA 1.892 63.994 62.100 0.004 0.000 1.084 6 T CB 0.774 69.645 68.868 0.005 0.000 0.979 6 T HN 0.486 8.732 8.240 0.010 0.000 0.532 7 I N 4.224 124.793 120.570 -0.002 0.000 3.739 7 I HA 0.158 4.328 4.170 -0.000 0.000 0.272 7 I C 0.105 176.218 176.117 -0.007 0.000 1.167 7 I CA 1.011 62.309 61.300 -0.003 0.000 1.386 7 I CB 2.114 40.112 38.000 -0.003 0.000 1.490 7 I HN 0.462 8.668 8.210 -0.006 0.000 0.452 8 S N 0.512 116.205 115.700 -0.012 0.000 2.269 8 S HA 0.460 4.922 4.470 -0.013 0.000 0.194 8 S C -1.899 172.687 174.600 -0.023 0.000 1.547 8 S CA -3.293 54.897 58.200 -0.017 0.000 1.186 8 S CB 0.422 63.610 63.200 -0.020 0.000 1.069 8 S HN -0.624 7.677 8.310 -0.014 0.000 0.473 9 P HA -0.255 4.291 4.420 -0.026 -0.142 0.272 9 P C -0.427 176.847 177.300 -0.044 0.000 1.210 9 P CA 0.321 63.406 63.100 -0.026 0.000 0.789 9 P CB 0.498 32.191 31.700 -0.012 0.000 0.849 10 G N -1.482 107.278 108.800 -0.068 0.000 3.108 10 G HA2 0.350 4.341 3.960 -0.077 0.000 0.268 10 G HA3 0.350 4.225 3.960 -0.143 0.000 0.268 10 G C -1.020 173.826 174.900 -0.090 0.000 1.361 10 G CA -1.727 43.315 45.100 -0.098 0.000 1.047 10 G HN -0.479 7.891 8.290 -0.066 -0.120 0.540 11 D N -0.369 119.970 120.400 -0.102 0.000 2.160 11 D HA -0.284 4.331 4.640 -0.042 0.000 0.189 11 D C 1.307 177.581 176.300 -0.044 0.000 1.003 11 D CA 2.045 56.005 54.000 -0.066 0.000 0.846 11 D CB -0.104 40.654 40.800 -0.070 0.000 0.949 11 D HN -0.008 8.292 8.370 -0.118 0.000 0.446 12 G N -1.048 107.700 108.800 -0.086 0.000 2.168 12 G HA2 -0.260 3.724 3.960 0.039 0.000 0.197 12 G HA3 -0.260 3.747 3.960 0.078 0.000 0.197 12 G C -0.518 174.520 174.900 0.230 0.000 0.997 12 G CA -0.155 44.974 45.100 0.047 0.000 0.658 12 G HN 0.510 8.679 8.290 -0.202 0.000 0.513 13 R N -1.903 118.676 120.500 0.132 0.000 2.513 13 R HA 0.219 4.801 4.340 0.403 0.000 0.245 13 R C -0.946 175.521 176.300 0.277 0.000 0.908 13 R CA -0.335 55.924 56.100 0.265 0.000 1.023 13 R CB 2.526 32.896 30.300 0.116 0.000 1.338 13 R HN 0.204 8.753 8.270 -0.028 -0.295 0.575 14 T N 4.419 118.972 114.554 -0.001 0.000 2.770 14 T HA 0.270 4.722 4.350 0.170 0.000 0.283 14 T C -1.828 172.726 174.700 -0.243 0.000 0.988 14 T CA 0.007 62.111 62.100 0.006 0.000 0.957 14 T CB 1.044 69.876 68.868 -0.060 0.000 0.930 14 T HN 0.062 8.631 8.240 -0.189 -0.443 0.443 15 F N 6.614 126.555 119.950 -0.016 0.000 2.661 15 F HA 0.418 4.933 4.527 -0.019 0.000 0.347 15 F C -1.947 173.836 175.800 -0.029 0.000 1.086 15 F CA -2.943 55.046 58.000 -0.019 0.000 1.016 15 F CB 1.226 40.218 39.000 -0.013 0.000 1.368 15 F HN 0.044 8.589 8.300 0.409 0.000 0.505 16 P HA 0.005 4.429 4.420 0.007 0.000 0.271 16 P C -1.709 175.627 177.300 0.059 0.000 1.218 16 P CA -0.109 63.018 63.100 0.046 0.000 0.780 16 P CB 0.484 32.178 31.700 -0.011 0.000 0.901 17 K N 1.245 121.656 120.400 0.019 0.000 2.313 17 K HA 0.249 4.582 4.320 0.023 0.000 0.235 17 K C -0.815 175.783 176.600 -0.003 0.000 1.035 17 K CA -1.784 54.512 56.287 0.015 0.000 0.868 17 K CB 2.829 35.338 32.500 0.014 0.000 1.232 17 K HN -0.141 8.106 8.250 -0.005 0.000 0.459 18 R N 0.204 120.703 120.500 -0.001 0.000 2.345 18 R HA -0.274 4.065 4.340 -0.001 0.000 0.331 18 R C 0.806 177.101 176.300 -0.008 0.000 1.067 18 R CA 1.447 57.545 56.100 -0.003 0.000 0.962 18 R CB -0.944 29.356 30.300 -0.000 0.000 0.987 18 R HN 0.447 8.718 8.270 0.002 0.000 0.451 19 G N 4.010 112.801 108.800 -0.015 0.000 2.205 19 G HA2 -0.266 3.685 3.960 -0.016 0.000 0.180 19 G HA3 -0.266 3.686 3.960 -0.014 0.000 0.180 19 G C -0.758 174.124 174.900 -0.030 0.000 1.004 19 G CA -0.537 44.552 45.100 -0.018 0.000 0.670 19 G HN 0.490 8.769 8.290 -0.018 0.000 0.496 20 Q N -0.583 119.191 119.800 -0.043 0.000 2.252 20 Q HA 0.362 4.670 4.340 -0.054 0.000 0.256 20 Q C -1.456 174.480 176.000 -0.107 0.000 1.020 20 Q CA -1.698 54.067 55.803 -0.064 0.000 0.913 20 Q CB 2.338 31.040 28.738 -0.060 0.000 1.286 20 Q HN -0.415 7.777 8.270 -0.040 0.054 0.480 21 T N 1.379 115.855 114.554 -0.129 0.000 2.885 21 T HA 0.617 4.978 4.350 -0.251 -0.162 0.285 21 T C -0.590 173.962 174.700 -0.247 0.000 1.019 21 T CA -0.377 61.605 62.100 -0.197 0.000 1.010 21 T CB 2.124 70.912 68.868 -0.133 0.000 1.022 21 T HN 0.218 8.397 8.240 -0.101 0.000 0.466 22 C N 4.380 123.429 119.300 -0.419 0.000 2.376 22 C HA 0.210 4.549 4.460 -0.202 0.000 0.335 22 C C -1.645 173.252 174.990 -0.156 0.000 1.229 22 C CA -0.614 58.202 59.018 -0.336 0.000 1.867 22 C CB 2.587 29.969 27.740 -0.596 0.000 2.319 22 C HN 1.057 8.820 8.230 -0.603 0.105 0.515 23 V N 5.797 125.690 119.914 -0.034 0.000 2.304 23 V HA 0.407 4.711 4.120 0.078 -0.137 0.278 23 V C -1.430 174.748 176.094 0.140 0.000 1.018 23 V CA -0.352 61.982 62.300 0.057 0.000 0.814 23 V CB 0.579 32.417 31.823 0.025 0.000 1.021 23 V HN 0.637 8.800 8.190 -0.045 0.000 0.440 24 V N 2.535 122.622 119.914 0.288 0.000 2.864 24 V HA 0.963 5.394 4.120 0.231 -0.173 0.314 24 V C -2.371 174.020 176.094 0.496 0.000 1.073 24 V CA -3.483 59.027 62.300 0.351 0.000 0.956 24 V CB 3.874 35.916 31.823 0.365 0.000 1.023 24 V HN 0.502 8.910 8.190 0.364 0.000 0.435 25 H N 4.824 124.069 119.070 0.293 0.000 2.727 25 H HA 0.420 5.106 4.556 0.216 0.000 0.330 25 H C -2.304 173.177 175.328 0.255 0.000 0.986 25 H CA -1.809 54.371 56.048 0.220 0.000 1.251 25 H CB 2.344 32.168 29.762 0.103 0.000 1.493 25 H HN -0.134 8.353 8.280 0.346 0.000 0.515 26 Y N 1.738 122.385 120.300 0.579 0.000 2.665 26 Y HA 1.004 5.829 4.550 0.137 -0.192 0.336 26 Y C -2.069 174.015 175.900 0.306 0.000 1.085 26 Y CA -3.176 55.120 58.100 0.328 0.000 1.096 26 Y CB 2.860 41.558 38.460 0.396 0.000 1.301 26 Y HN -0.630 7.721 8.280 0.118 0.000 0.493 27 T N 1.889 116.644 114.554 0.336 0.000 2.890 27 T HA 0.234 4.609 4.350 0.041 0.000 0.295 27 T C -1.251 173.547 174.700 0.164 0.000 0.993 27 T CA -0.564 61.625 62.100 0.148 0.000 0.979 27 T CB 1.538 70.456 68.868 0.084 0.000 0.967 27 T HN -0.132 8.368 8.240 0.433 0.000 0.441 28 G N 5.010 113.821 108.800 0.018 0.000 2.343 28 G HA2 0.758 4.603 3.960 -0.439 0.000 0.319 28 G HA3 0.758 4.461 3.960 -0.644 -0.129 0.319 28 G C -2.654 172.293 174.900 0.078 0.000 1.126 28 G CA -1.472 43.472 45.100 -0.260 0.000 0.889 28 G HN 0.008 8.291 8.290 -0.012 0.000 0.457 29 M N 3.695 123.391 119.600 0.161 0.000 2.704 29 M HA 0.774 5.547 4.480 0.210 -0.167 0.284 29 M C -2.176 174.142 176.300 0.029 0.000 1.275 29 M CA -1.126 54.261 55.300 0.146 0.000 0.811 29 M CB 4.929 37.568 32.600 0.066 0.000 1.741 29 M HN 0.727 9.048 8.290 0.053 0.000 0.458 30 L N -2.203 118.998 121.223 -0.037 0.000 2.303 30 L HA 0.501 4.721 4.340 -0.200 0.000 0.266 30 L C 1.956 178.792 176.870 -0.056 0.000 1.011 30 L CA -1.561 53.198 54.840 -0.135 0.000 0.818 30 L CB 1.979 43.936 42.059 -0.170 0.000 1.326 30 L HN -0.178 8.058 8.230 0.010 0.000 0.435 31 E N 2.221 122.388 120.200 -0.055 0.000 2.181 31 E HA -0.413 3.928 4.350 -0.015 0.000 0.225 31 E C -0.262 176.330 176.600 -0.014 0.000 1.073 31 E CA 2.611 58.996 56.400 -0.025 0.000 0.916 31 E CB 0.009 29.695 29.700 -0.024 0.000 0.793 31 E HN 0.766 9.079 8.360 -0.079 0.000 0.472 32 D N -5.479 114.911 120.400 -0.017 0.000 3.279 32 D HA 0.040 4.679 4.640 -0.002 0.000 0.336 32 D C -1.330 174.966 176.300 -0.007 0.000 1.512 32 D CA -0.152 53.843 54.000 -0.007 0.000 0.754 32 D CB -0.575 40.222 40.800 -0.006 0.000 1.278 32 D HN -0.262 8.092 8.370 -0.027 -0.000 0.553 33 G N 0.020 108.815 108.800 -0.009 0.000 2.478 33 G HA2 0.004 3.963 3.960 -0.002 0.000 0.211 33 G HA3 0.004 3.958 3.960 -0.011 0.000 0.211 33 G C -1.126 173.780 174.900 0.011 0.000 1.726 33 G CA 0.650 45.748 45.100 -0.003 0.000 0.725 33 G HN -0.298 7.984 8.290 -0.014 0.000 0.654 34 K N -1.629 118.785 120.400 0.022 0.000 2.491 34 K HA 0.202 4.545 4.320 0.038 0.000 0.275 34 K C -2.050 174.607 176.600 0.095 0.000 0.982 34 K CA -0.765 55.550 56.287 0.046 0.000 0.794 34 K CB 1.028 33.553 32.500 0.042 0.000 1.488 34 K HN -0.419 7.838 8.250 0.012 0.000 0.360 35 K N -1.548 118.913 120.400 0.102 0.000 2.172 35 K HA 0.206 4.841 4.320 0.225 -0.181 0.276 35 K C -0.528 176.189 176.600 0.195 0.000 1.013 35 K CA 0.145 56.519 56.287 0.145 0.000 0.913 35 K CB 0.612 33.142 32.500 0.051 0.000 1.055 35 K HN -0.054 8.237 8.250 0.068 0.000 0.461 36 F N -0.886 119.043 119.950 -0.034 0.000 2.640 36 F HA 0.281 4.801 4.527 -0.011 0.000 0.285 36 F C -1.150 174.646 175.800 -0.007 0.000 1.031 36 F CA -0.598 57.391 58.000 -0.018 0.000 1.240 36 F CB 1.641 40.632 39.000 -0.015 0.000 1.011 36 F HN -0.309 8.275 8.300 0.474 0.000 0.656 37 D N 2.005 121.708 120.400 -1.160 0.000 2.346 37 D HA 0.251 4.624 4.640 -0.444 0.000 0.255 37 D C -1.628 174.458 176.300 -0.357 0.000 1.276 37 D CA 0.072 53.581 54.000 -0.819 0.000 0.941 37 D CB 1.571 41.698 40.800 -1.121 0.000 1.199 37 D HN -0.234 7.366 8.370 -1.283 0.000 0.537 38 S N 1.015 116.581 115.700 -0.223 0.000 2.718 38 S HA 0.233 4.666 4.470 -0.182 -0.071 0.300 38 S C -0.156 174.203 174.600 -0.402 0.000 1.117 38 S CA -1.490 56.578 58.200 -0.220 0.000 1.002 38 S CB 2.710 65.834 63.200 -0.127 0.000 1.092 38 S HN 0.074 8.259 8.310 -0.208 0.000 0.542 39 S N 0.749 116.117 115.700 -0.554 0.000 2.257 39 S HA 0.340 4.712 4.470 -0.411 -0.148 0.191 39 S C -0.057 174.321 174.600 -0.371 0.000 1.386 39 S CA -1.030 56.839 58.200 -0.552 0.000 1.233 39 S CB 0.223 62.938 63.200 -0.808 0.000 1.138 39 S HN 0.350 8.413 8.310 -0.411 0.000 0.483 40 R N 0.070 120.436 120.500 -0.224 0.000 3.760 40 R HA 0.193 4.405 4.340 -0.214 0.000 0.310 40 R C -1.651 174.574 176.300 -0.125 0.000 1.414 40 R CA -1.363 54.640 56.100 -0.161 0.000 1.410 40 R CB -1.478 28.775 30.300 -0.079 0.000 1.459 40 R HN -0.221 7.883 8.270 -0.193 0.051 0.663 41 D N 2.762 123.068 120.400 -0.156 0.000 2.313 41 D HA 0.093 4.697 4.640 -0.059 0.000 0.239 41 D C 0.093 176.346 176.300 -0.078 0.000 1.142 41 D CA 0.098 54.046 54.000 -0.087 0.000 0.847 41 D CB 0.449 41.218 40.800 -0.053 0.000 1.082 41 D HN -0.579 7.542 8.370 -0.240 0.106 0.480 42 R N 4.143 124.615 120.500 -0.048 0.000 2.307 42 R HA -0.364 3.957 4.340 -0.031 0.000 0.224 42 R C 0.647 176.928 176.300 -0.031 0.000 1.106 42 R CA 2.373 58.454 56.100 -0.032 0.000 0.840 42 R CB -0.841 29.448 30.300 -0.018 0.000 0.952 42 R HN 0.491 8.736 8.270 -0.042 0.000 0.401 43 N N -3.490 115.197 118.700 -0.022 0.000 2.516 43 N HA 0.021 4.753 4.740 -0.014 0.000 0.197 43 N C -0.622 174.880 175.510 -0.012 0.000 1.064 43 N CA 0.710 53.751 53.050 -0.015 0.000 0.866 43 N CB 1.151 39.634 38.487 -0.006 0.000 1.255 43 N HN -0.091 8.278 8.380 -0.018 0.000 0.447 44 K N 2.265 122.661 120.400 -0.008 0.000 2.316 44 K HA 0.316 4.643 4.320 0.011 0.000 0.267 44 K C -2.464 174.145 176.600 0.015 0.000 1.025 44 K CA -2.373 53.919 56.287 0.008 0.000 0.896 44 K CB 0.411 32.921 32.500 0.015 0.000 1.124 44 K HN -0.478 7.767 8.250 -0.008 0.000 0.451 45 P HA -0.259 4.137 4.420 -0.040 0.000 0.283 45 P C -1.365 176.071 177.300 0.225 0.000 1.388 45 P CA 0.138 63.280 63.100 0.069 0.000 0.977 45 P CB 0.498 32.271 31.700 0.123 0.000 1.287 46 F N 0.179 120.253 119.950 0.206 0.000 2.422 46 F HA 0.195 4.856 4.527 0.223 0.000 0.333 46 F C -1.837 174.162 175.800 0.333 0.000 1.095 46 F CA -0.690 57.498 58.000 0.313 0.000 1.038 46 F CB 2.874 42.213 39.000 0.565 0.000 1.156 46 F HN -0.039 8.562 8.300 0.501 0.000 0.483 47 K N 5.309 125.393 120.400 -0.528 0.000 2.507 47 K HA 0.855 5.364 4.320 -0.055 -0.222 0.252 47 K C -1.212 175.177 176.600 -0.351 0.000 0.943 47 K CA -1.582 54.539 56.287 -0.276 0.000 0.808 47 K CB 2.372 34.773 32.500 -0.165 0.000 1.142 47 K HN -0.023 7.648 8.250 -0.966 0.000 0.426 48 F N 1.261 121.071 119.950 -0.234 0.000 2.675 48 F HA 0.458 4.879 4.527 -0.177 0.000 0.324 48 F C -2.964 172.830 175.800 -0.011 0.000 1.106 48 F CA -2.431 55.498 58.000 -0.118 0.000 0.970 48 F CB 2.975 42.011 39.000 0.061 0.000 1.385 48 F HN 0.331 8.546 8.300 -0.142 0.000 0.489 49 M N -0.334 119.305 119.600 0.065 0.000 2.528 49 M HA 0.558 5.077 4.480 -0.187 -0.150 0.321 49 M C -1.803 174.556 176.300 0.098 0.000 1.153 49 M CA -1.539 53.734 55.300 -0.044 0.000 0.951 49 M CB 4.219 36.819 32.600 0.000 0.000 1.705 49 M HN 0.228 9.001 8.290 0.273 -0.319 0.451 50 L N 4.203 125.434 121.223 0.013 0.000 2.265 50 L HA 0.110 4.573 4.340 0.206 0.000 0.288 50 L C -0.381 176.529 176.870 0.066 0.000 1.058 50 L CA -0.592 54.303 54.840 0.092 0.000 0.809 50 L CB 0.612 42.695 42.059 0.041 0.000 1.179 50 L HN 0.108 8.297 8.230 -0.069 0.000 0.429 51 G N 5.902 114.750 108.800 0.081 0.000 2.154 51 G HA2 -0.305 3.679 3.960 0.039 0.000 0.186 51 G HA3 -0.305 3.674 3.960 0.032 0.000 0.186 51 G C -0.553 174.373 174.900 0.043 0.000 1.000 51 G CA 0.286 45.414 45.100 0.046 0.000 0.664 51 G HN 0.488 8.846 8.290 0.114 0.000 0.513 52 K N -0.415 120.023 120.400 0.064 0.000 2.491 52 K HA 0.080 4.421 4.320 0.034 0.000 0.211 52 K C -0.765 175.866 176.600 0.051 0.000 1.210 52 K CA -0.528 55.791 56.287 0.052 0.000 1.003 52 K CB 1.106 33.641 32.500 0.059 0.000 1.009 52 K HN -0.334 7.973 8.250 0.094 0.000 0.577 53 Q N -2.189 117.649 119.800 0.063 0.000 2.449 53 Q HA -0.287 4.070 4.340 0.029 0.000 0.351 53 Q C -0.404 175.613 176.000 0.027 0.000 1.456 53 Q CA 1.056 56.878 55.803 0.032 0.000 0.951 53 Q CB -2.552 26.187 28.738 0.003 0.000 1.153 53 Q HN 0.186 8.508 8.270 0.086 0.000 0.341 54 E N -1.425 118.806 120.200 0.051 0.000 2.372 54 E HA -0.014 4.357 4.350 0.035 0.000 0.201 54 E C -0.442 176.129 176.600 -0.048 0.000 0.938 54 E CA 0.764 57.191 56.400 0.045 0.000 0.944 54 E CB 1.395 31.171 29.700 0.127 0.000 0.937 54 E HN 0.399 8.815 8.360 0.094 0.000 0.495 55 V N -5.750 114.072 119.914 -0.153 0.000 2.881 55 V HA 0.362 4.212 4.120 -0.450 0.000 0.316 55 V C -0.699 175.203 176.094 -0.320 0.000 1.070 55 V CA -2.313 59.738 62.300 -0.416 0.000 0.976 55 V CB 1.824 33.178 31.823 -0.782 0.000 1.038 55 V HN -0.806 7.338 8.190 -0.076 0.000 0.446 56 I N -2.803 117.511 120.570 -0.427 0.000 3.543 56 I HA -0.184 3.830 4.170 -0.261 0.000 0.262 56 I C 0.071 176.058 176.117 -0.216 0.000 1.301 56 I CA 0.771 61.866 61.300 -0.342 0.000 1.242 56 I CB 0.258 37.935 38.000 -0.540 0.000 1.402 56 I HN -0.043 7.809 8.210 -0.596 0.000 0.671 57 R N 1.936 122.328 120.500 -0.181 0.000 2.064 57 R HA -0.224 4.048 4.340 -0.114 0.000 0.228 57 R C 2.594 178.900 176.300 0.010 0.000 1.144 57 R CA 2.937 58.953 56.100 -0.140 0.000 0.932 57 R CB 0.067 30.148 30.300 -0.364 0.000 0.833 57 R HN -0.083 8.061 8.270 -0.211 0.000 0.429 58 G N -1.858 107.010 108.800 0.113 0.000 2.745 58 G HA2 -0.418 3.736 3.960 0.324 0.000 0.225 58 G HA3 -0.418 3.627 3.960 0.142 0.000 0.225 58 G C 0.311 175.273 174.900 0.103 0.000 1.108 58 G CA 2.456 47.669 45.100 0.187 0.000 0.749 58 G HN -0.450 7.893 8.290 0.089 0.000 0.625 59 W N -0.325 120.825 121.300 -0.249 0.000 2.487 59 W HA -0.273 4.197 4.660 -0.316 0.000 0.320 59 W C 1.829 178.275 176.519 -0.122 0.000 1.149 59 W CA 2.769 59.924 57.345 -0.316 0.000 1.342 59 W CB -0.239 28.885 29.460 -0.560 0.000 1.200 59 W HN -0.648 7.539 8.180 0.080 0.041 0.464 60 E N -1.045 119.256 120.200 0.169 0.000 2.181 60 E HA -0.616 3.943 4.350 0.349 0.000 0.225 60 E C 2.300 178.988 176.600 0.146 0.000 1.073 60 E CA 3.357 59.873 56.400 0.192 0.000 0.916 60 E CB -0.358 29.403 29.700 0.102 0.000 0.793 60 E HN -0.507 7.927 8.360 0.123 0.000 0.472 61 E N -2.037 118.224 120.200 0.101 0.000 2.028 61 E HA -0.207 4.195 4.350 0.086 0.000 0.190 61 E C 2.236 178.889 176.600 0.088 0.000 0.984 61 E CA 2.344 58.804 56.400 0.100 0.000 0.800 61 E CB -0.374 29.414 29.700 0.147 0.000 0.758 61 E HN -0.017 8.292 8.360 0.086 0.102 0.448 62 G N -0.703 108.137 108.800 0.066 0.000 2.604 62 G HA2 -0.279 3.694 3.960 0.023 0.000 0.216 62 G HA3 -0.279 3.782 3.960 -0.048 -0.130 0.216 62 G C 1.384 176.275 174.900 -0.015 0.000 1.265 62 G CA 2.089 47.191 45.100 0.003 0.000 0.804 62 G HN -0.391 7.791 8.290 0.083 0.159 0.579 63 V N 2.729 122.596 119.914 -0.079 0.000 2.250 63 V HA -0.512 3.540 4.120 -0.114 0.000 0.253 63 V C 2.792 178.936 176.094 0.083 0.000 1.065 63 V CA 3.362 65.639 62.300 -0.038 0.000 1.039 63 V CB -0.603 31.254 31.823 0.057 0.000 0.647 63 V HN -0.022 7.974 8.190 -0.154 0.102 0.446 64 A N -0.093 122.809 122.820 0.136 0.000 1.859 64 A HA -0.456 3.956 4.320 0.154 0.000 0.218 64 A C 0.922 178.630 177.584 0.207 0.000 1.209 64 A CA 3.007 55.135 52.037 0.151 0.000 0.639 64 A CB -0.791 18.280 19.000 0.118 0.000 0.835 64 A HN -0.658 7.585 8.150 0.155 0.000 0.450 65 Q N -3.135 116.753 119.800 0.146 0.000 2.458 65 Q HA -0.333 4.080 4.340 0.121 0.000 0.215 65 Q C 0.277 176.437 176.000 0.267 0.000 0.989 65 Q CA 1.438 57.336 55.803 0.158 0.000 0.895 65 Q CB 0.061 28.849 28.738 0.083 0.000 0.934 65 Q HN -0.555 7.779 8.270 0.107 0.000 0.475 66 M N -3.012 116.709 119.600 0.202 0.000 2.444 66 M HA 0.115 4.648 4.480 0.087 0.000 0.319 66 M C -1.332 174.931 176.300 -0.062 0.000 1.183 66 M CA -0.190 55.161 55.300 0.085 0.000 1.032 66 M CB 2.149 34.742 32.600 -0.011 0.000 1.569 66 M HN -0.348 7.781 8.290 0.158 0.256 0.468 67 S N -1.379 114.102 115.700 -0.365 0.000 2.568 67 S HA 0.307 4.246 4.470 -1.041 -0.093 0.302 67 S C -0.099 174.264 174.600 -0.395 0.000 1.082 67 S CA -1.639 56.071 58.200 -0.816 0.000 1.009 67 S CB 2.446 64.909 63.200 -1.227 0.000 1.069 67 S HN -0.185 7.988 8.310 -0.229 0.000 0.500 68 V N 3.366 123.068 119.914 -0.352 0.000 2.568 68 V HA -0.543 3.494 4.120 -0.139 0.000 0.270 68 V C 0.333 176.339 176.094 -0.148 0.000 0.963 68 V CA 2.474 64.662 62.300 -0.186 0.000 1.161 68 V CB -1.768 29.965 31.823 -0.150 0.000 0.969 68 V HN 0.286 8.206 8.190 -0.450 0.000 0.464 69 G N 5.748 114.484 108.800 -0.108 0.000 2.175 69 G HA2 -0.357 3.571 3.960 -0.054 0.000 0.182 69 G HA3 -0.357 3.557 3.960 -0.077 0.000 0.182 69 G C -1.653 173.201 174.900 -0.078 0.000 1.003 69 G CA -0.426 44.627 45.100 -0.078 0.000 0.666 69 G HN -0.028 8.203 8.290 -0.097 0.000 0.506 70 Q N 0.988 120.731 119.800 -0.095 0.000 2.266 70 Q HA 0.533 5.070 4.340 -0.063 -0.235 0.261 70 Q C -1.949 174.017 176.000 -0.057 0.000 0.985 70 Q CA -1.861 53.896 55.803 -0.078 0.000 0.873 70 Q CB 3.601 32.279 28.738 -0.101 0.000 1.306 70 Q HN 0.060 8.212 8.270 -0.116 0.049 0.447 71 R N 3.582 124.058 120.500 -0.042 0.000 2.686 71 R HA 0.955 5.469 4.340 -0.036 -0.196 0.283 71 R C -2.212 174.074 176.300 -0.022 0.000 0.978 71 R CA -1.591 54.490 56.100 -0.033 0.000 0.897 71 R CB 4.076 34.356 30.300 -0.032 0.000 1.192 71 R HN -0.179 8.068 8.270 -0.038 0.000 0.457 72 A N 3.352 126.161 122.820 -0.018 0.000 2.567 72 A HA 0.606 4.995 4.320 -0.000 -0.069 0.289 72 A C -3.031 174.562 177.584 0.016 0.000 1.177 72 A CA -1.148 50.886 52.037 -0.004 0.000 0.694 72 A CB 4.278 23.273 19.000 -0.009 0.000 1.292 72 A HN 1.011 9.147 8.150 -0.023 0.000 0.425 73 K N 0.819 121.234 120.400 0.026 0.000 2.521 73 K HA 0.646 5.218 4.320 0.079 -0.205 0.248 73 K C -0.941 175.692 176.600 0.055 0.000 0.978 73 K CA -1.235 55.084 56.287 0.053 0.000 0.947 73 K CB 1.767 34.293 32.500 0.044 0.000 1.165 73 K HN 0.396 8.542 8.250 0.018 0.115 0.445 74 L N 7.010 128.283 121.223 0.082 0.000 2.379 74 L HA 0.604 5.134 4.340 0.038 -0.167 0.269 74 L C -0.309 176.631 176.870 0.116 0.000 1.084 74 L CA -1.277 53.606 54.840 0.071 0.000 0.802 74 L CB 1.671 43.751 42.059 0.035 0.000 1.175 74 L HN 0.378 8.677 8.230 0.115 0.000 0.448 75 T N 3.806 118.405 114.554 0.074 0.000 2.833 75 T HA 0.373 4.788 4.350 0.107 0.000 0.297 75 T C -1.086 173.645 174.700 0.052 0.000 1.015 75 T CA 0.008 62.150 62.100 0.071 0.000 0.963 75 T CB 0.739 69.623 68.868 0.027 0.000 0.955 75 T HN -0.072 8.193 8.240 0.041 0.000 0.449 76 I N 8.698 129.327 120.570 0.099 0.000 2.412 76 I HA 0.196 4.373 4.170 0.011 0.000 0.296 76 I C -1.266 174.869 176.117 0.030 0.000 0.987 76 I CA -0.986 60.356 61.300 0.069 0.000 1.180 76 I CB 1.992 40.081 38.000 0.148 0.000 1.340 76 I HN 0.742 9.044 8.210 0.154 0.000 0.455 77 S N 5.230 120.918 115.700 -0.021 0.000 2.593 77 S HA 0.605 5.070 4.470 -0.009 0.000 0.297 77 S C -0.281 174.324 174.600 0.008 0.000 1.112 77 S CA -3.334 54.852 58.200 -0.023 0.000 1.043 77 S CB -0.001 63.155 63.200 -0.074 0.000 1.054 77 S HN -0.287 7.983 8.310 -0.066 0.000 0.516 78 P HA -0.314 4.089 4.420 -0.028 0.000 0.219 78 P C 0.668 177.974 177.300 0.011 0.000 1.161 78 P CA 2.864 65.942 63.100 -0.036 0.000 0.909 78 P CB -0.194 31.419 31.700 -0.144 0.000 0.793 79 D N -3.011 117.422 120.400 0.054 0.000 2.191 79 D HA -0.286 4.397 4.640 0.071 0.000 0.195 79 D C 1.137 177.577 176.300 0.233 0.000 1.003 79 D CA 2.541 56.628 54.000 0.144 0.000 0.867 79 D CB -1.254 39.670 40.800 0.206 0.000 0.926 79 D HN 0.411 8.799 8.370 0.029 0.000 0.450 80 Y N -1.569 118.692 120.300 -0.065 0.000 2.497 80 Y HA -0.007 4.497 4.550 -0.077 0.000 0.265 80 Y C 0.330 176.137 175.900 -0.155 0.000 1.111 80 Y CA 0.286 58.336 58.100 -0.084 0.000 1.288 80 Y CB 0.746 39.172 38.460 -0.056 0.000 1.082 80 Y HN -0.081 8.260 8.280 0.302 0.120 0.536 81 A N 0.637 123.443 122.820 -0.024 0.000 3.702 81 A HA -0.045 4.037 4.320 -0.397 0.000 0.175 81 A C -0.910 176.425 177.584 -0.415 0.000 1.741 81 A CA 0.372 52.244 52.037 -0.275 0.000 0.912 81 A CB 0.108 19.033 19.000 -0.125 0.000 1.154 81 A HN -0.835 7.216 8.150 0.039 0.122 0.420 82 Y N -1.737 118.575 120.300 0.020 0.000 2.806 82 Y HA 0.083 4.629 4.550 -0.008 0.000 0.364 82 Y C 0.096 175.983 175.900 -0.022 0.000 1.101 82 Y CA -1.303 56.798 58.100 0.001 0.000 1.256 82 Y CB -1.626 36.847 38.460 0.022 0.000 1.363 82 Y HN 0.027 8.307 8.280 0.000 0.000 0.592 83 G N 1.490 110.322 108.800 0.054 0.000 2.738 83 G HA2 -0.497 3.535 3.960 -0.024 0.000 0.391 83 G HA3 -0.497 3.468 3.960 0.009 0.000 0.391 83 G C -0.542 174.318 174.900 -0.065 0.000 1.049 83 G CA 1.581 46.678 45.100 -0.004 0.000 0.855 83 G HN -0.431 7.822 8.290 0.018 0.048 0.757 84 A N -2.489 120.303 122.820 -0.046 0.000 2.287 84 A HA 0.130 4.316 4.320 -0.223 0.000 0.214 84 A C -0.992 176.610 177.584 0.030 0.000 1.228 84 A CA 0.855 52.848 52.037 -0.075 0.000 0.939 84 A CB 1.078 20.069 19.000 -0.014 0.000 0.992 84 A HN 0.020 8.168 8.150 -0.004 0.000 0.502 85 T N 0.187 114.768 114.554 0.046 0.000 3.149 85 T HA 0.191 4.575 4.350 0.057 0.000 0.373 85 T C -0.449 174.291 174.700 0.068 0.000 1.364 85 T CA -0.316 61.819 62.100 0.057 0.000 1.110 85 T CB 0.118 69.016 68.868 0.049 0.000 1.127 85 T HN -0.382 7.883 8.240 0.041 0.000 0.576 86 G N 3.917 112.757 108.800 0.065 0.000 2.548 86 G HA2 0.091 4.051 3.960 -0.000 0.000 0.221 86 G HA3 0.091 4.054 3.960 0.006 0.000 0.221 86 G C -1.430 173.501 174.900 0.053 0.000 1.796 86 G CA -0.032 45.079 45.100 0.018 0.000 0.889 86 G HN 0.109 8.436 8.290 0.062 0.000 0.599 87 H N -0.185 118.834 119.070 -0.084 0.000 3.129 87 H HA 0.288 4.814 4.556 -0.050 0.000 0.342 87 H C -2.574 172.732 175.328 -0.037 0.000 1.092 87 H CA -1.290 54.718 56.048 -0.067 0.000 1.310 87 H CB 2.855 32.556 29.762 -0.102 0.000 1.932 87 H HN -0.191 8.115 8.280 0.043 0.000 0.507 88 P HA 0.028 4.369 4.420 -0.133 0.000 0.274 88 P C -0.635 176.504 177.300 -0.268 0.000 1.291 88 P CA 0.126 63.077 63.100 -0.249 0.000 0.815 88 P CB -0.479 31.098 31.700 -0.204 0.000 0.897 89 G N 3.958 112.684 108.800 -0.123 0.000 2.905 89 G HA2 -0.197 3.737 3.960 -0.044 0.000 0.196 89 G HA3 -0.197 3.719 3.960 -0.074 0.000 0.196 89 G C -0.769 174.138 174.900 0.013 0.000 1.044 89 G CA 0.013 45.078 45.100 -0.059 0.000 0.778 89 G HN 0.020 8.261 8.290 -0.082 0.000 0.474 90 I N -0.316 120.283 120.570 0.048 0.000 3.132 90 I HA 0.069 4.320 4.170 0.134 0.000 0.255 90 I C -0.866 175.310 176.117 0.099 0.000 1.118 90 I CA 0.252 61.625 61.300 0.121 0.000 1.463 90 I CB 1.408 39.500 38.000 0.154 0.000 1.356 90 I HN -0.692 7.533 8.210 0.025 0.000 0.463 91 I N 0.065 120.670 120.570 0.058 0.000 2.460 91 I HA 0.447 4.597 4.170 -0.033 0.000 0.277 91 I C -2.754 173.366 176.117 0.005 0.000 1.057 91 I CA -3.095 58.212 61.300 0.013 0.000 1.179 91 I CB 0.566 38.571 38.000 0.008 0.000 1.329 91 I HN -0.619 7.632 8.210 0.068 0.000 0.478 92 P HA 0.128 4.543 4.420 -0.008 0.000 0.271 92 P C -2.152 175.171 177.300 0.038 0.000 1.238 92 P CA -0.932 62.169 63.100 0.002 0.000 0.794 92 P CB -0.616 31.079 31.700 -0.007 0.000 0.959 93 P HA -0.230 4.376 4.420 0.114 -0.118 0.273 93 P C -0.632 176.779 177.300 0.184 0.000 1.252 93 P CA 0.261 63.450 63.100 0.148 0.000 0.809 93 P CB 0.784 32.601 31.700 0.196 0.000 1.017 94 H N -3.834 115.248 119.070 0.021 0.000 1.668 94 H HA -0.364 4.207 4.556 0.026 0.000 0.334 94 H C -0.089 175.239 175.328 -0.001 0.000 0.820 94 H CA 1.658 57.715 56.048 0.015 0.000 1.102 94 H CB -2.237 27.530 29.762 0.008 0.000 1.531 94 H HN 0.325 8.781 8.280 0.295 0.000 0.283 95 A N 2.357 125.211 122.820 0.056 0.000 2.923 95 A HA 0.287 4.607 4.320 0.000 0.000 0.343 95 A C -1.152 176.409 177.584 -0.039 0.000 1.199 95 A CA -1.811 50.224 52.037 -0.005 0.000 0.878 95 A CB 0.060 19.034 19.000 -0.044 0.000 1.104 95 A HN -0.076 8.100 8.150 0.038 -0.002 0.483 96 T N 3.723 118.267 114.554 -0.016 0.000 2.723 96 T HA -0.379 4.070 4.350 0.003 -0.097 0.260 96 T C -0.398 174.272 174.700 -0.050 0.000 1.019 96 T CA 2.808 64.899 62.100 -0.014 0.000 1.155 96 T CB 0.035 68.900 68.868 -0.005 0.000 1.024 96 T HN 0.020 8.264 8.240 0.007 0.000 0.491 97 L N 4.928 126.152 121.223 0.003 0.000 2.344 97 L HA 0.290 4.491 4.340 -0.231 0.000 0.272 97 L C -1.195 175.757 176.870 0.137 0.000 1.035 97 L CA -0.867 53.968 54.840 -0.007 0.000 0.807 97 L CB 1.942 44.137 42.059 0.227 0.000 1.237 97 L HN -0.251 8.013 8.230 0.056 0.000 0.442 98 V N -0.536 119.438 119.914 0.100 0.000 2.482 98 V HA 0.481 4.904 4.120 0.235 -0.162 0.295 98 V C -1.382 174.807 176.094 0.158 0.000 1.026 98 V CA -0.791 61.608 62.300 0.164 0.000 0.856 98 V CB 2.363 34.231 31.823 0.074 0.000 1.001 98 V HN 0.134 8.315 8.190 -0.015 0.000 0.424 99 F N 6.945 127.000 119.950 0.176 0.000 2.523 99 F HA 0.532 5.378 4.527 0.280 -0.151 0.329 99 F C -0.699 175.166 175.800 0.108 0.000 1.061 99 F CA -1.725 56.392 58.000 0.196 0.000 0.967 99 F CB 4.093 43.195 39.000 0.170 0.000 1.218 99 F HN 0.116 8.731 8.300 0.526 0.000 0.480 100 D N 1.732 122.313 120.400 0.301 0.000 2.432 100 D HA 0.423 5.322 4.640 0.115 -0.190 0.265 100 D C -1.130 175.270 176.300 0.168 0.000 1.160 100 D CA -0.355 53.739 54.000 0.158 0.000 0.911 100 D CB 0.801 41.661 40.800 0.100 0.000 1.052 100 D HN -0.005 8.596 8.370 0.385 0.000 0.508 101 V N 2.754 122.724 119.914 0.093 0.000 2.612 101 V HA 0.212 4.558 4.120 0.165 -0.127 0.301 101 V C -1.611 174.476 176.094 -0.011 0.000 1.046 101 V CA -1.558 60.764 62.300 0.037 0.000 0.946 101 V CB 2.643 34.348 31.823 -0.197 0.000 1.003 101 V HN -0.099 8.124 8.190 0.055 0.000 0.459 102 E N 5.188 125.395 120.200 0.013 0.000 2.235 102 E HA 0.431 4.917 4.350 -0.027 -0.153 0.252 102 E C -1.686 174.927 176.600 0.022 0.000 0.886 102 E CA -1.973 54.423 56.400 -0.006 0.000 0.767 102 E CB 2.920 32.602 29.700 -0.030 0.000 1.205 102 E HN -0.059 8.349 8.360 0.079 0.000 0.421 103 L N 7.708 128.922 121.223 -0.015 0.000 2.418 103 L HA 0.013 4.372 4.340 0.032 0.000 0.274 103 L C -1.595 175.273 176.870 -0.003 0.000 1.135 103 L CA 0.520 55.356 54.840 -0.006 0.000 0.870 103 L CB 0.354 42.384 42.059 -0.048 0.000 1.154 103 L HN -0.025 8.181 8.230 -0.040 0.000 0.462 104 L N 7.084 128.325 121.223 0.029 0.000 2.189 104 L HA 0.014 4.362 4.340 0.012 0.000 0.199 104 L C 0.485 177.352 176.870 -0.004 0.000 1.074 104 L CA 1.987 56.841 54.840 0.023 0.000 0.783 104 L CB 0.685 42.780 42.059 0.060 0.000 0.955 104 L HN 0.734 8.999 8.230 0.058 0.000 0.460 105 K N -5.041 115.355 120.400 -0.006 0.000 2.680 105 K HA 0.124 4.422 4.320 -0.037 0.000 0.295 105 K C -2.840 173.739 176.600 -0.036 0.000 1.052 105 K CA -0.792 55.480 56.287 -0.025 0.000 0.863 105 K CB 3.784 36.275 32.500 -0.015 0.000 1.549 105 K HN -0.666 7.589 8.250 0.008 0.000 0.391 106 L N -1.157 120.041 121.223 -0.042 0.000 2.322 106 L HA 0.855 5.330 4.340 -0.077 -0.182 0.269 106 L C -0.726 176.116 176.870 -0.046 0.000 1.012 106 L CA -1.496 53.310 54.840 -0.056 0.000 0.815 106 L CB 2.694 44.722 42.059 -0.051 0.000 1.295 106 L HN 0.222 8.430 8.230 -0.036 0.000 0.438 107 E N 0.000 120.167 120.200 -0.056 0.000 2.725 107 E HA 0.000 4.330 4.350 -0.033 0.000 0.291 107 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 107 E CB 0.000 29.674 29.700 -0.044 0.000 0.812 107 E HN 0.000 8.315 8.360 -0.074 0.000 0.440