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 3fx5_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 P HA 0.000 4.435 4.420 0.025 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.712 31.700 0.019 0.000 0.726 2 Q N 1.141 120.946 119.800 0.009 0.000 2.348 2 Q HA 0.276 4.615 4.340 -0.003 0.000 0.265 2 Q C -0.880 175.125 176.000 0.008 0.000 0.998 2 Q CA -0.268 55.538 55.803 0.005 0.000 0.831 2 Q CB 0.929 29.673 28.738 0.010 0.000 1.251 2 Q HN 0.074 8.353 8.270 0.015 0.000 0.456 3 I N 6.076 126.645 120.570 -0.002 0.000 2.330 3 I HA 0.170 4.349 4.170 0.015 0.000 0.289 3 I C -0.073 176.035 176.117 -0.015 0.000 1.001 3 I CA -0.445 60.856 61.300 0.001 0.000 1.193 3 I CB 0.530 38.526 38.000 -0.006 0.000 1.345 3 I HN 0.234 8.438 8.210 -0.009 0.000 0.461 4 T N 4.861 119.414 114.554 -0.001 0.000 2.788 4 T HA 0.088 4.377 4.350 -0.102 0.000 0.287 4 T C -0.308 174.347 174.700 -0.075 0.000 1.007 4 T CA -0.897 61.166 62.100 -0.062 0.000 1.005 4 T CB 1.312 70.154 68.868 -0.042 0.000 1.012 4 T HN 0.112 8.369 8.240 0.029 0.000 0.530 5 L N -1.740 119.357 121.223 -0.210 0.000 2.910 5 L HA 0.369 4.664 4.340 -0.075 0.000 0.252 5 L C 0.442 177.238 176.870 -0.123 0.000 1.195 5 L CA -0.758 53.986 54.840 -0.160 0.000 1.003 5 L CB 0.159 42.107 42.059 -0.184 0.000 1.328 5 L HN 0.206 8.222 8.230 -0.357 0.000 0.540 6 W N -0.551 120.743 121.300 -0.010 0.000 2.392 6 W HA -0.253 4.400 4.660 -0.012 0.000 0.279 6 W C 0.418 176.930 176.519 -0.010 0.000 1.225 6 W CA 0.842 58.181 57.345 -0.010 0.000 1.233 6 W CB 0.096 29.552 29.460 -0.007 0.000 1.122 6 W HN -0.279 7.853 8.180 -0.080 0.000 0.561 7 K N -3.123 117.401 120.400 0.206 0.000 2.395 7 K HA 0.341 4.726 4.320 0.109 0.000 0.245 7 K C -1.207 175.429 176.600 0.060 0.000 1.017 7 K CA -1.610 54.746 56.287 0.115 0.000 0.852 7 K CB 2.063 34.621 32.500 0.098 0.000 1.311 7 K HN -0.679 7.659 8.250 0.193 0.027 0.452 8 R N 0.871 121.394 120.500 0.039 0.000 2.522 8 R HA -0.076 4.270 4.340 0.011 0.000 0.284 8 R C -1.298 175.012 176.300 0.016 0.000 1.032 8 R CA -0.595 55.517 56.100 0.018 0.000 1.049 8 R CB -0.511 29.797 30.300 0.013 0.000 0.956 8 R HN 0.331 8.626 8.270 0.041 0.000 0.422 9 P HA 0.158 4.583 4.420 0.009 0.000 0.238 9 P C -2.239 175.062 177.300 0.001 0.000 1.794 9 P CA -0.537 62.565 63.100 0.002 0.000 1.088 9 P CB -0.720 30.974 31.700 -0.009 0.000 1.923 10 L N 3.317 124.544 121.223 0.007 0.000 2.312 10 L HA 0.691 5.238 4.340 0.003 -0.205 0.281 10 L C 0.225 177.100 176.870 0.008 0.000 1.070 10 L CA -0.698 54.146 54.840 0.006 0.000 0.805 10 L CB 1.372 43.435 42.059 0.008 0.000 1.174 10 L HN -0.457 7.733 8.230 0.012 0.047 0.434 11 V N -1.039 118.878 119.914 0.006 0.000 3.130 11 V HA 0.513 4.640 4.120 0.013 0.000 0.310 11 V C -1.864 174.236 176.094 0.010 0.000 1.158 11 V CA -2.760 59.547 62.300 0.010 0.000 1.029 11 V CB 3.228 35.058 31.823 0.010 0.000 1.057 11 V HN 0.715 8.908 8.190 0.004 0.000 0.436 12 T N 3.982 118.544 114.554 0.014 0.000 2.856 12 T HA 0.576 5.098 4.350 0.007 -0.168 0.292 12 T C -0.290 174.418 174.700 0.014 0.000 0.980 12 T CA 0.493 62.600 62.100 0.011 0.000 1.091 12 T CB 0.398 69.273 68.868 0.012 0.000 0.936 12 T HN 0.021 8.271 8.240 0.017 0.000 0.503 13 I N 0.074 120.649 120.570 0.009 0.000 2.846 13 I HA 1.092 5.449 4.170 0.016 -0.178 0.307 13 I C -2.402 173.717 176.117 0.003 0.000 1.053 13 I CA -3.051 58.254 61.300 0.009 0.000 1.050 13 I CB 4.001 42.005 38.000 0.005 0.000 1.239 13 I HN 0.802 9.015 8.210 0.005 0.000 0.439 14 K N 3.110 123.511 120.400 0.003 0.000 2.413 14 K HA 0.760 5.292 4.320 -0.007 -0.217 0.257 14 K C -2.110 174.485 176.600 -0.008 0.000 0.946 14 K CA -1.531 54.753 56.287 -0.004 0.000 0.823 14 K CB 3.502 36.001 32.500 -0.002 0.000 1.109 14 K HN 0.315 8.569 8.250 0.008 0.000 0.427 15 I N 5.970 126.529 120.570 -0.018 0.000 2.607 15 I HA 0.436 4.591 4.170 -0.024 0.000 0.290 15 I C -0.855 175.238 176.117 -0.040 0.000 1.129 15 I CA -1.354 59.929 61.300 -0.028 0.000 1.042 15 I CB 3.447 41.427 38.000 -0.033 0.000 1.242 15 I HN 0.463 8.661 8.210 -0.019 0.000 0.421 16 G N 8.797 117.569 108.800 -0.046 0.000 2.283 16 G HA2 -0.436 3.492 3.960 -0.053 0.000 0.280 16 G HA3 -0.436 3.481 3.960 -0.071 0.000 0.280 16 G C 0.193 175.070 174.900 -0.039 0.000 1.029 16 G CA 1.023 46.091 45.100 -0.054 0.000 0.840 16 G HN 1.047 9.312 8.290 -0.041 0.000 0.505 17 G N -3.108 105.675 108.800 -0.027 0.000 2.184 17 G HA2 -0.505 3.445 3.960 -0.017 0.000 0.264 17 G HA3 -0.505 3.442 3.960 -0.020 0.000 0.264 17 G C -0.366 174.523 174.900 -0.020 0.000 0.975 17 G CA 0.023 45.110 45.100 -0.021 0.000 0.642 17 G HN 0.269 8.517 8.290 -0.025 0.027 0.536 18 Q N -0.544 119.242 119.800 -0.023 0.000 2.309 18 Q HA 0.250 4.579 4.340 -0.018 0.000 0.264 18 Q C -0.971 175.019 176.000 -0.016 0.000 1.008 18 Q CA -1.679 54.111 55.803 -0.021 0.000 0.853 18 Q CB 2.548 31.270 28.738 -0.028 0.000 1.314 18 Q HN -0.329 7.745 8.270 -0.027 0.179 0.448 19 L N 2.929 124.144 121.223 -0.012 0.000 2.326 19 L HA 0.681 5.229 4.340 -0.007 -0.212 0.278 19 L C 0.411 177.276 176.870 -0.010 0.000 1.092 19 L CA -0.422 54.413 54.840 -0.008 0.000 0.810 19 L CB 0.721 42.777 42.059 -0.005 0.000 1.153 19 L HN 0.389 8.612 8.230 -0.012 0.000 0.439 20 K N 1.238 121.633 120.400 -0.008 0.000 2.509 20 K HA 0.378 4.693 4.320 -0.008 0.000 0.266 20 K C -2.125 174.473 176.600 -0.004 0.000 0.987 20 K CA -1.842 54.441 56.287 -0.008 0.000 0.868 20 K CB 4.650 37.142 32.500 -0.012 0.000 1.421 20 K HN 0.347 8.594 8.250 -0.006 0.000 0.444 21 E N 1.088 121.286 120.200 -0.004 0.000 2.216 21 E HA 0.610 5.129 4.350 0.001 -0.169 0.279 21 E C -1.717 174.881 176.600 -0.003 0.000 0.997 21 E CA -1.118 55.282 56.400 -0.001 0.000 0.817 21 E CB 1.977 31.677 29.700 -0.000 0.000 1.096 21 E HN 0.342 8.699 8.360 -0.005 0.000 0.393 22 A N 4.508 127.327 122.820 -0.001 0.000 2.556 22 A HA 0.462 4.902 4.320 -0.004 -0.123 0.294 22 A C -2.967 174.615 177.584 -0.003 0.000 1.091 22 A CA -1.424 50.611 52.037 -0.003 0.000 0.704 22 A CB 4.003 23.001 19.000 -0.003 0.000 1.300 22 A HN 0.714 8.864 8.150 0.001 0.000 0.406 23 L N 1.099 122.319 121.223 -0.005 0.000 2.275 23 L HA 0.435 4.915 4.340 -0.005 -0.142 0.288 23 L C -1.354 175.511 176.870 -0.010 0.000 1.046 23 L CA -1.583 53.253 54.840 -0.007 0.000 0.805 23 L CB 2.633 44.687 42.059 -0.009 0.000 1.193 23 L HN 0.172 8.398 8.230 -0.006 0.000 0.426 24 L N 7.433 128.649 121.223 -0.011 0.000 2.385 24 L HA 0.048 4.379 4.340 -0.015 0.000 0.281 24 L C -0.770 176.089 176.870 -0.017 0.000 1.106 24 L CA 0.378 55.209 54.840 -0.016 0.000 0.856 24 L CB -0.616 41.431 42.059 -0.020 0.000 1.186 24 L HN 0.315 8.539 8.230 -0.010 0.000 0.453 25 D N 4.977 125.367 120.400 -0.017 0.000 2.420 25 D HA 0.347 4.975 4.640 -0.020 0.000 0.255 25 D C 0.568 176.858 176.300 -0.017 0.000 1.185 25 D CA -1.280 52.709 54.000 -0.018 0.000 0.904 25 D CB 1.317 42.107 40.800 -0.018 0.000 1.102 25 D HN 0.006 8.367 8.370 -0.015 0.000 0.534 26 T N 1.922 116.465 114.554 -0.018 0.000 3.007 26 T HA -0.237 4.107 4.350 -0.011 0.000 0.270 26 T C 1.026 175.718 174.700 -0.015 0.000 1.107 26 T CA 2.012 64.103 62.100 -0.014 0.000 1.118 26 T CB -0.050 68.811 68.868 -0.011 0.000 0.889 26 T HN 0.373 8.600 8.240 -0.021 0.000 0.506 27 G N 0.060 108.848 108.800 -0.020 0.000 2.813 27 G HA2 -0.023 3.924 3.960 -0.021 0.000 0.209 27 G HA3 -0.023 3.920 3.960 -0.027 0.000 0.209 27 G C -1.112 173.774 174.900 -0.023 0.000 1.150 27 G CA -0.322 44.764 45.100 -0.023 0.000 0.785 27 G HN -0.476 7.956 8.290 -0.022 -0.155 0.535 28 A N 0.659 123.467 122.820 -0.019 0.000 2.288 28 A HA 0.186 4.492 4.320 -0.023 0.000 0.320 28 A C -1.319 176.260 177.584 -0.009 0.000 1.217 28 A CA -1.370 50.656 52.037 -0.018 0.000 0.840 28 A CB 1.583 20.573 19.000 -0.017 0.000 1.179 28 A HN -0.763 7.311 8.150 -0.017 0.065 0.504 29 D N 3.082 123.478 120.400 -0.007 0.000 2.178 29 D HA -0.204 4.438 4.640 0.002 0.000 0.202 29 D C -0.468 175.837 176.300 0.007 0.000 0.974 29 D CA 2.453 56.454 54.000 0.002 0.000 0.841 29 D CB 0.247 41.050 40.800 0.006 0.000 0.953 29 D HN 0.520 8.883 8.370 -0.012 0.000 0.478 30 D N -4.009 116.395 120.400 0.007 0.000 2.374 30 D HA 0.198 4.850 4.640 0.020 0.000 0.239 30 D C -0.418 175.889 176.300 0.012 0.000 0.991 30 D CA -1.023 52.987 54.000 0.015 0.000 0.960 30 D CB 2.750 43.562 40.800 0.022 0.000 1.284 30 D HN -0.549 7.782 8.370 0.002 0.040 0.512 31 T N 3.047 117.612 114.554 0.019 0.000 2.767 31 T HA 0.290 4.794 4.350 0.009 -0.149 0.288 31 T C -1.701 173.011 174.700 0.020 0.000 0.963 31 T CA 0.526 62.635 62.100 0.016 0.000 1.019 31 T CB 1.164 70.043 68.868 0.019 0.000 0.923 31 T HN 0.491 8.785 8.240 0.025 -0.039 0.468 32 V N 8.379 128.299 119.914 0.011 0.000 2.623 32 V HA 0.873 5.252 4.120 0.022 -0.245 0.304 32 V C -2.954 173.141 176.094 0.003 0.000 1.054 32 V CA -2.620 59.687 62.300 0.013 0.000 0.882 32 V CB 3.321 35.150 31.823 0.010 0.000 1.002 32 V HN 0.627 8.820 8.190 0.006 0.000 0.424 33 I N 8.106 128.677 120.570 0.001 0.000 2.493 33 I HA 0.480 4.773 4.170 -0.011 -0.130 0.298 33 I C -0.465 175.642 176.117 -0.016 0.000 0.998 33 I CA -3.227 58.066 61.300 -0.011 0.000 1.137 33 I CB 2.466 40.454 38.000 -0.020 0.000 1.310 33 I HN 0.925 9.140 8.210 0.008 0.000 0.445 34 E N 5.310 125.499 120.200 -0.019 0.000 2.442 34 E HA -0.100 4.436 4.350 -0.020 -0.198 0.260 34 E C -0.598 175.982 176.600 -0.033 0.000 1.148 34 E CA -0.103 56.283 56.400 -0.022 0.000 0.976 34 E CB 0.506 30.194 29.700 -0.020 0.000 0.967 34 E HN 0.060 8.761 8.360 -0.018 -0.351 0.454 35 E N -0.187 119.993 120.200 -0.034 0.000 2.529 35 E HA -0.159 4.160 4.350 -0.052 0.000 0.259 35 E C -0.738 175.831 176.600 -0.052 0.000 0.966 35 E CA 1.684 58.057 56.400 -0.045 0.000 0.937 35 E CB -0.135 29.541 29.700 -0.041 0.000 0.923 35 E HN 0.200 8.543 8.360 -0.029 0.000 0.468 36 M N -1.058 118.499 119.600 -0.072 0.000 2.790 36 M HA 0.283 4.723 4.480 -0.067 0.000 0.272 36 M C -1.798 174.431 176.300 -0.119 0.000 1.168 36 M CA -0.582 54.668 55.300 -0.084 0.000 0.829 36 M CB 3.577 36.125 32.600 -0.086 0.000 1.675 36 M HN -0.293 7.950 8.290 -0.079 0.000 0.505 37 S N 0.489 116.120 115.700 -0.115 0.000 2.537 37 S HA 0.208 4.597 4.470 -0.136 0.000 0.275 37 S C -1.173 173.288 174.600 -0.233 0.000 1.272 37 S CA -0.315 57.801 58.200 -0.140 0.000 1.050 37 S CB 0.590 63.747 63.200 -0.071 0.000 0.961 37 S HN 0.386 8.641 8.310 -0.092 0.000 0.496 38 L N 3.555 124.543 121.223 -0.392 0.000 2.350 38 L HA 0.481 4.639 4.340 -0.303 0.000 0.260 38 L C -2.195 174.519 176.870 -0.261 0.000 1.015 38 L CA -3.131 51.421 54.840 -0.480 0.000 0.821 38 L CB 2.700 44.165 42.059 -0.989 0.000 1.370 38 L HN 0.180 8.172 8.230 -0.397 0.000 0.416 39 P HA 0.155 4.622 4.420 0.078 0.000 0.279 39 P C -0.316 177.102 177.300 0.198 0.000 1.252 39 P CA -0.190 62.942 63.100 0.054 0.000 0.811 39 P CB 0.521 32.239 31.700 0.029 0.000 1.035 40 G N -0.926 108.005 108.800 0.217 0.000 2.685 40 G HA2 -0.340 3.713 3.960 0.155 0.000 0.387 40 G HA3 -0.340 3.757 3.960 0.228 0.000 0.387 40 G C -1.396 173.681 174.900 0.295 0.000 1.324 40 G CA -0.740 44.496 45.100 0.227 0.000 0.878 40 G HN -0.074 8.323 8.290 0.177 0.000 0.527 41 R N -0.835 119.764 120.500 0.166 0.000 2.615 41 R HA 0.187 4.539 4.340 0.019 0.000 0.270 41 R C -0.358 175.965 176.300 0.039 0.000 1.081 41 R CA 0.029 56.156 56.100 0.045 0.000 1.154 41 R CB 0.803 31.078 30.300 -0.041 0.000 1.063 41 R HN 0.167 8.514 8.270 0.130 0.000 0.519 42 W N -1.525 119.632 121.300 -0.238 0.000 3.075 42 W HA 0.863 5.433 4.660 -0.417 -0.160 0.334 42 W C -1.953 174.420 176.519 -0.244 0.000 1.243 42 W CA -2.067 55.015 57.345 -0.438 0.000 1.170 42 W CB 2.748 31.623 29.460 -0.976 0.000 1.452 42 W HN -0.083 7.803 8.180 -0.489 0.000 0.572 43 K N -2.203 118.238 120.400 0.068 0.000 2.477 43 K HA 0.594 4.784 4.320 -0.215 0.000 0.255 43 K C -2.536 174.222 176.600 0.264 0.000 0.952 43 K CA -3.127 53.163 56.287 0.005 0.000 0.826 43 K CB 1.240 33.706 32.500 -0.057 0.000 1.331 43 K HN -0.092 8.233 8.250 0.126 0.000 0.437 44 P HA 0.481 5.248 4.420 0.290 -0.173 0.277 44 P C -0.809 176.563 177.300 0.121 0.000 1.240 44 P CA -0.814 62.429 63.100 0.239 0.000 0.798 44 P CB 0.966 32.799 31.700 0.221 0.000 0.979 45 K N 1.018 121.480 120.400 0.104 0.000 2.532 45 K HA 0.279 4.644 4.320 0.074 0.000 0.265 45 K C -1.889 174.767 176.600 0.094 0.000 0.948 45 K CA -0.887 55.451 56.287 0.085 0.000 0.842 45 K CB 3.714 36.263 32.500 0.080 0.000 1.392 45 K HN 0.239 8.555 8.250 0.109 0.000 0.436 46 M N 2.934 122.600 119.600 0.110 0.000 2.268 46 M HA 0.674 5.441 4.480 0.169 -0.185 0.344 46 M C -0.153 176.315 176.300 0.280 0.000 1.106 46 M CA -1.263 54.145 55.300 0.180 0.000 1.010 46 M CB 1.279 33.949 32.600 0.116 0.000 1.649 46 M HN 0.148 8.496 8.290 0.096 0.000 0.443 47 I N -2.262 118.473 120.570 0.276 0.000 2.545 47 I HA 0.536 4.807 4.170 0.169 0.000 0.292 47 I C -1.925 174.119 176.117 -0.123 0.000 1.040 47 I CA -2.210 59.168 61.300 0.131 0.000 1.068 47 I CB 3.466 41.491 38.000 0.042 0.000 1.251 47 I HN 0.502 8.860 8.210 0.246 0.000 0.424 48 G N 2.464 110.932 108.800 -0.555 0.000 2.393 48 G HA2 0.309 3.290 3.960 -1.833 0.000 0.311 48 G HA3 0.309 3.370 3.960 -1.498 0.000 0.311 48 G C -0.390 174.183 174.900 -0.545 0.000 1.067 48 G CA -0.661 43.704 45.100 -1.226 0.000 1.000 48 G HN 0.281 8.385 8.290 -0.309 0.000 0.422 49 G N 3.645 112.212 108.800 -0.389 0.000 2.568 49 G HA2 0.265 4.117 3.960 -0.179 0.000 0.293 49 G HA3 0.265 4.132 3.960 -0.154 0.000 0.293 49 G C 0.380 175.175 174.900 -0.175 0.000 1.347 49 G CA -1.495 43.481 45.100 -0.207 0.000 1.039 49 G HN 0.433 8.391 8.290 -0.412 0.085 0.523 50 I N -1.162 119.345 120.570 -0.106 0.000 2.454 50 I HA -0.204 3.919 4.170 -0.078 0.000 0.254 50 I C 0.425 176.506 176.117 -0.059 0.000 1.156 50 I CA 1.129 62.384 61.300 -0.074 0.000 1.433 50 I CB 0.423 38.393 38.000 -0.050 0.000 1.082 50 I HN 0.188 8.342 8.210 -0.092 0.000 0.432 51 G N -2.958 105.810 108.800 -0.054 0.000 3.088 51 G HA2 0.067 4.017 3.960 -0.017 0.000 0.217 51 G HA3 0.067 4.017 3.960 -0.016 0.000 0.217 51 G C -1.060 173.836 174.900 -0.007 0.000 1.159 51 G CA -0.887 44.199 45.100 -0.024 0.000 0.760 51 G HN -0.338 7.893 8.290 -0.062 0.022 0.550 52 G N -0.638 108.133 108.800 -0.048 0.000 2.297 52 G HA2 -0.186 3.792 3.960 0.029 0.000 0.209 52 G HA3 -0.186 3.838 3.960 0.106 0.000 0.209 52 G C -2.821 172.009 174.900 -0.118 0.000 1.267 52 G CA -0.565 44.540 45.100 0.009 0.000 1.127 52 G HN -0.502 7.585 8.290 -0.096 0.145 0.498 53 F N -0.153 119.800 119.950 0.004 0.000 2.507 53 F HA 0.938 5.681 4.527 0.005 -0.213 0.327 53 F C 0.684 176.487 175.800 0.005 0.000 1.068 53 F CA -1.662 56.341 58.000 0.005 0.000 0.965 53 F CB 3.515 42.519 39.000 0.007 0.000 1.192 53 F HN -0.200 8.319 8.300 0.366 0.000 0.476 54 I N -3.676 116.997 120.570 0.172 0.000 2.785 54 I HA 0.564 4.799 4.170 0.108 0.000 0.302 54 I C -2.162 174.026 176.117 0.119 0.000 1.069 54 I CA -1.888 59.478 61.300 0.111 0.000 1.045 54 I CB 3.762 41.792 38.000 0.050 0.000 1.236 54 I HN 0.761 9.060 8.210 0.148 0.000 0.429 55 K N 3.821 124.269 120.400 0.080 0.000 2.201 55 K HA 0.625 5.168 4.320 0.083 -0.173 0.278 55 K C -0.302 176.321 176.600 0.039 0.000 1.027 55 K CA -0.563 55.764 56.287 0.067 0.000 0.909 55 K CB 1.272 33.805 32.500 0.054 0.000 1.062 55 K HN 0.143 8.434 8.250 0.068 0.000 0.465 56 V N 0.178 120.116 119.914 0.040 0.000 3.141 56 V HA 0.664 4.866 4.120 -0.017 -0.092 0.312 56 V C -1.841 174.249 176.094 -0.007 0.000 1.157 56 V CA -3.446 58.860 62.300 0.009 0.000 1.041 56 V CB 3.684 35.525 31.823 0.029 0.000 1.071 56 V HN 0.649 8.874 8.190 0.059 0.000 0.441 57 R N -1.211 119.241 120.500 -0.081 0.000 2.346 57 R HA 0.284 4.605 4.340 -0.031 0.000 0.311 57 R C -1.248 175.032 176.300 -0.033 0.000 0.983 57 R CA -1.298 54.706 56.100 -0.160 0.000 0.880 57 R CB 1.585 31.505 30.300 -0.633 0.000 1.100 57 R HN 0.394 8.617 8.270 -0.078 0.000 0.453 58 Q N 5.082 124.889 119.800 0.012 0.000 2.331 58 Q HA 0.228 4.626 4.340 0.096 0.000 0.257 58 Q C -1.636 174.339 176.000 -0.041 0.000 0.957 58 Q CA -0.907 54.922 55.803 0.044 0.000 0.923 58 Q CB 2.125 30.902 28.738 0.065 0.000 1.212 58 Q HN 0.354 8.679 8.270 0.092 0.000 0.443 59 Y N 7.410 127.779 120.300 0.115 0.000 2.352 59 Y HA 0.356 4.999 4.550 0.155 0.000 0.339 59 Y C -0.828 175.117 175.900 0.075 0.000 0.992 59 Y CA -0.987 57.182 58.100 0.114 0.000 1.100 59 Y CB 2.184 40.693 38.460 0.082 0.000 1.192 59 Y HN 0.485 8.955 8.280 0.317 0.000 0.458 60 D N 1.042 121.563 120.400 0.202 0.000 2.268 60 D HA 0.240 4.951 4.640 0.117 0.000 0.249 60 D C -0.515 175.855 176.300 0.117 0.000 1.008 60 D CA -0.715 53.361 54.000 0.128 0.000 0.939 60 D CB 2.103 42.954 40.800 0.084 0.000 1.170 60 D HN 0.347 8.837 8.370 0.201 0.000 0.468 61 Q N -4.303 115.546 119.800 0.082 0.000 2.463 61 Q HA -0.419 3.952 4.340 0.051 0.000 0.299 61 Q C -0.880 175.156 176.000 0.059 0.000 1.353 61 Q CA 0.764 56.604 55.803 0.062 0.000 0.828 61 Q CB -1.094 27.677 28.738 0.056 0.000 1.157 61 Q HN 0.456 8.771 8.270 0.074 0.000 0.436 62 I N -0.837 119.768 120.570 0.059 0.000 2.321 62 I HA 0.154 4.342 4.170 0.029 0.000 0.291 62 I C -0.744 175.387 176.117 0.023 0.000 0.998 62 I CA -2.698 58.624 61.300 0.036 0.000 1.227 62 I CB -0.101 37.918 38.000 0.030 0.000 1.368 62 I HN -0.163 8.086 8.210 0.065 0.000 0.466 63 I N 7.986 128.564 120.570 0.014 0.000 2.496 63 I HA 0.104 4.597 4.170 0.017 -0.313 0.285 63 I C -1.174 174.947 176.117 0.006 0.000 1.080 63 I CA 0.533 61.840 61.300 0.012 0.000 1.404 63 I CB 0.495 38.501 38.000 0.010 0.000 1.403 63 I HN 0.574 8.791 8.210 0.012 0.000 0.539 64 I N 5.760 126.337 120.570 0.012 0.000 2.994 64 I HA 0.748 5.038 4.170 0.003 -0.119 0.306 64 I C -2.849 173.279 176.117 0.019 0.000 1.195 64 I CA -2.622 58.684 61.300 0.010 0.000 1.001 64 I CB 4.942 42.949 38.000 0.011 0.000 1.244 64 I HN 0.313 8.533 8.210 0.016 0.000 0.437 65 E N 4.840 125.051 120.200 0.019 0.000 2.218 65 E HA 0.467 4.993 4.350 0.042 -0.152 0.263 65 E C -1.847 174.777 176.600 0.040 0.000 0.879 65 E CA -1.843 54.575 56.400 0.031 0.000 0.762 65 E CB 3.335 33.045 29.700 0.018 0.000 1.166 65 E HN 0.042 8.409 8.360 0.011 0.000 0.415 66 I N 6.557 127.166 120.570 0.066 0.000 2.390 66 I HA 0.180 4.374 4.170 0.039 0.000 0.283 66 I C -0.537 175.637 176.117 0.095 0.000 1.016 66 I CA -0.864 60.471 61.300 0.058 0.000 1.151 66 I CB 1.023 39.045 38.000 0.037 0.000 1.293 66 I HN 0.718 8.871 8.210 0.089 0.111 0.458 67 A N 8.652 131.517 122.820 0.074 0.000 2.704 67 A HA -0.363 3.998 4.320 0.069 0.000 0.299 67 A C -0.003 177.687 177.584 0.176 0.000 1.507 67 A CA 1.143 53.239 52.037 0.097 0.000 0.776 67 A CB -1.846 17.201 19.000 0.077 0.000 1.027 67 A HN 0.757 8.938 8.150 0.051 0.000 0.475 68 G N -4.629 104.236 108.800 0.107 0.000 2.199 68 G HA2 -0.435 3.707 3.960 0.005 0.000 0.254 68 G HA3 -0.435 3.535 3.960 0.016 0.000 0.254 68 G C -0.537 174.339 174.900 -0.039 0.000 0.982 68 G CA -0.027 45.093 45.100 0.034 0.000 0.632 68 G HN 0.402 8.724 8.290 0.079 0.016 0.529 69 H N 2.841 121.912 119.070 0.001 0.000 2.541 69 H HA 0.200 4.757 4.556 0.002 0.000 0.316 69 H C -1.031 174.298 175.328 0.002 0.000 1.043 69 H CA -0.900 55.149 56.048 0.002 0.000 1.232 69 H CB 1.153 30.916 29.762 0.003 0.000 1.406 69 H HN -0.009 8.249 8.280 0.276 0.188 0.469 70 K N 5.307 125.749 120.400 0.069 0.000 2.168 70 K HA 0.599 5.311 4.320 0.046 -0.364 0.258 70 K C -0.945 175.689 176.600 0.056 0.000 1.010 70 K CA 0.316 56.632 56.287 0.048 0.000 0.929 70 K CB 1.556 34.067 32.500 0.019 0.000 0.998 70 K HN 0.503 8.769 8.250 0.027 0.000 0.479 71 A N -0.880 121.965 122.820 0.040 0.000 2.506 71 A HA 0.406 4.748 4.320 0.036 0.000 0.305 71 A C -3.039 174.562 177.584 0.028 0.000 1.166 71 A CA -0.722 51.337 52.037 0.036 0.000 0.638 71 A CB 3.103 22.126 19.000 0.038 0.000 1.336 71 A HN 0.551 8.722 8.150 0.034 0.000 0.493 72 I N -1.463 119.124 120.570 0.027 0.000 2.775 72 I HA 0.762 5.150 4.170 0.027 -0.201 0.295 72 I C -1.337 174.798 176.117 0.030 0.000 1.287 72 I CA -1.485 59.832 61.300 0.027 0.000 1.029 72 I CB 3.828 41.843 38.000 0.026 0.000 1.282 72 I HN 0.395 8.622 8.210 0.027 0.000 0.426 73 G N 5.892 114.713 108.800 0.035 0.000 2.341 73 G HA2 0.191 4.175 3.960 0.039 0.000 0.299 73 G HA3 0.191 4.173 3.960 0.036 0.000 0.299 73 G C -2.887 172.045 174.900 0.054 0.000 1.274 73 G CA 0.463 45.587 45.100 0.040 0.000 0.853 73 G HN 0.194 8.506 8.290 0.037 0.000 0.493 74 T N 3.010 117.598 114.554 0.057 0.000 2.884 74 T HA 0.301 4.884 4.350 0.096 -0.175 0.298 74 T C -0.877 173.870 174.700 0.078 0.000 0.998 74 T CA 1.399 63.545 62.100 0.077 0.000 1.124 74 T CB 0.724 69.632 68.868 0.068 0.000 0.931 74 T HN -0.010 8.259 8.240 0.049 0.000 0.531 75 V N 4.847 124.827 119.914 0.110 0.000 2.588 75 V HA 0.223 4.385 4.120 0.070 0.000 0.304 75 V C -1.878 174.305 176.094 0.147 0.000 1.042 75 V CA -1.661 60.697 62.300 0.097 0.000 0.877 75 V CB 2.315 34.176 31.823 0.062 0.000 0.996 75 V HN 0.557 8.834 8.190 0.146 0.000 0.425 76 L N 6.237 127.521 121.223 0.102 0.000 2.307 76 L HA 0.674 5.294 4.340 0.136 -0.199 0.282 76 L C -1.021 175.897 176.870 0.081 0.000 1.051 76 L CA -1.240 53.661 54.840 0.102 0.000 0.804 76 L CB 1.503 43.600 42.059 0.064 0.000 1.197 76 L HN 0.516 8.790 8.230 0.073 0.000 0.431 77 V N 1.059 121.026 119.914 0.088 0.000 2.487 77 V HA 0.993 5.344 4.120 0.016 -0.221 0.298 77 V C -0.351 175.740 176.094 -0.006 0.000 1.028 77 V CA -2.165 60.157 62.300 0.036 0.000 0.860 77 V CB 2.045 33.899 31.823 0.052 0.000 0.991 77 V HN 0.237 8.490 8.190 0.104 0.000 0.427 78 G N 5.599 114.389 108.800 -0.016 0.000 2.348 78 G HA2 0.263 4.402 3.960 -0.039 0.000 0.296 78 G HA3 0.263 4.213 3.960 -0.017 0.000 0.296 78 G C -3.230 171.660 174.900 -0.016 0.000 1.258 78 G CA 0.983 46.069 45.100 -0.023 0.000 0.868 78 G HN 0.275 8.558 8.290 -0.013 0.000 0.488 79 P HA 0.140 4.553 4.420 -0.012 0.000 0.218 79 P C -1.565 175.732 177.300 -0.005 0.000 1.793 79 P CA -0.782 62.313 63.100 -0.008 0.000 0.941 79 P CB -1.452 30.246 31.700 -0.004 0.000 1.919 80 T N 2.772 117.322 114.554 -0.008 0.000 2.869 80 T HA 0.206 4.551 4.350 -0.009 0.000 0.295 80 T C -0.415 174.279 174.700 -0.010 0.000 0.987 80 T CA -3.640 58.455 62.100 -0.009 0.000 1.109 80 T CB 1.052 69.914 68.868 -0.010 0.000 0.932 80 T HN -0.454 7.695 8.240 -0.009 0.086 0.518 81 P HA 0.107 4.522 4.420 -0.008 0.000 0.229 81 P C -1.461 175.833 177.300 -0.010 0.000 1.160 81 P CA 0.919 64.013 63.100 -0.009 0.000 0.777 81 P CB 0.180 31.875 31.700 -0.010 0.000 0.814 82 V N -1.753 118.154 119.914 -0.011 0.000 2.808 82 V HA 0.130 4.244 4.120 -0.009 0.000 0.308 82 V C -1.967 174.121 176.094 -0.010 0.000 1.099 82 V CA -1.940 60.354 62.300 -0.010 0.000 0.920 82 V CB 3.425 35.242 31.823 -0.010 0.000 1.014 82 V HN -0.846 7.282 8.190 -0.012 0.055 0.425 83 N N 4.049 122.743 118.700 -0.009 0.000 2.497 83 N HA 0.047 5.073 4.740 -0.009 -0.292 0.268 83 N C -0.854 174.651 175.510 -0.008 0.000 1.171 83 N CA 0.369 53.414 53.050 -0.009 0.000 0.948 83 N CB 0.844 39.326 38.487 -0.009 0.000 1.069 83 N HN 0.336 8.710 8.380 -0.009 0.000 0.460 84 I N 3.504 124.070 120.570 -0.007 0.000 2.418 84 I HA 0.300 4.586 4.170 -0.009 -0.121 0.287 84 I C -1.311 174.803 176.117 -0.004 0.000 1.008 84 I CA -2.055 59.241 61.300 -0.008 0.000 1.104 84 I CB 1.759 39.752 38.000 -0.010 0.000 1.264 84 I HN 0.833 9.039 8.210 -0.006 0.000 0.438 85 I N 7.937 128.504 120.570 -0.005 0.000 2.297 85 I HA 0.217 4.387 4.170 0.000 0.000 0.291 85 I C -0.768 175.346 176.117 -0.005 0.000 1.033 85 I CA -2.678 58.620 61.300 -0.003 0.000 1.253 85 I CB -1.446 36.551 38.000 -0.005 0.000 1.396 85 I HN 0.461 8.666 8.210 -0.007 0.000 0.476 86 G N 4.870 113.669 108.800 -0.001 0.000 2.557 86 G HA2 0.538 4.667 3.960 -0.006 0.000 0.302 86 G HA3 0.538 4.636 3.960 -0.000 -0.138 0.302 86 G C 0.381 175.280 174.900 -0.001 0.000 1.311 86 G CA -1.639 43.459 45.100 -0.002 0.000 1.030 86 G HN 0.010 8.302 8.290 0.002 0.000 0.509 87 R N -0.787 119.712 120.500 -0.001 0.000 2.120 87 R HA -0.401 3.938 4.340 -0.003 0.000 0.234 87 R C 2.092 178.395 176.300 0.004 0.000 1.123 87 R CA 4.391 60.491 56.100 0.000 0.000 0.975 87 R CB -0.131 30.170 30.300 0.001 0.000 0.866 87 R HN 0.303 8.573 8.270 -0.001 0.000 0.446 88 N N -1.142 117.564 118.700 0.009 0.000 2.272 88 N HA -0.235 4.513 4.740 0.013 0.000 0.185 88 N C 0.712 176.230 175.510 0.014 0.000 1.014 88 N CA 2.658 55.717 53.050 0.014 0.000 0.870 88 N CB -0.640 37.859 38.487 0.020 0.000 0.975 88 N HN -0.566 7.793 8.380 0.009 0.027 0.433 89 L N -2.998 118.231 121.223 0.011 0.000 2.470 89 L HA 0.166 4.515 4.340 0.014 0.000 0.219 89 L C 1.200 178.071 176.870 0.002 0.000 1.071 89 L CA 0.487 55.334 54.840 0.010 0.000 0.850 89 L CB 0.655 42.721 42.059 0.013 0.000 1.040 89 L HN -0.833 7.380 8.230 0.009 0.022 0.475 90 L N -0.564 120.656 121.223 -0.005 0.000 2.079 90 L HA -0.463 3.862 4.340 -0.026 0.000 0.210 90 L C 1.877 178.737 176.870 -0.016 0.000 1.081 90 L CA 3.715 58.544 54.840 -0.017 0.000 0.752 90 L CB -0.505 41.544 42.059 -0.018 0.000 0.896 90 L HN -0.085 8.143 8.230 -0.003 0.000 0.433 91 T N -3.881 110.669 114.554 -0.006 0.000 2.759 91 T HA -0.386 3.959 4.350 -0.007 0.000 0.269 91 T C 2.692 177.392 174.700 -0.000 0.000 1.042 91 T CA 3.178 65.276 62.100 -0.003 0.000 1.140 91 T CB -0.226 68.643 68.868 0.002 0.000 0.864 91 T HN -0.287 7.940 8.240 -0.003 0.011 0.455 92 Q N 0.504 120.307 119.800 0.006 0.000 2.230 92 Q HA -0.166 4.185 4.340 0.018 0.000 0.202 92 Q C 1.762 177.776 176.000 0.024 0.000 0.963 92 Q CA 2.041 57.854 55.803 0.017 0.000 0.866 92 Q CB -0.168 28.583 28.738 0.022 0.000 0.931 92 Q HN -0.475 7.672 8.270 0.006 0.126 0.452 93 I N -9.384 111.189 120.570 0.004 0.000 3.793 93 I HA 0.113 4.316 4.170 0.055 0.000 0.315 93 I C 0.153 176.235 176.117 -0.058 0.000 1.275 93 I CA -0.455 60.836 61.300 -0.015 0.000 1.214 93 I CB -0.038 37.912 38.000 -0.083 0.000 1.018 93 I HN -0.895 7.289 8.210 -0.007 0.022 0.439 94 G N 0.060 108.842 108.800 -0.029 0.000 2.147 94 G HA2 -0.374 3.577 3.960 -0.014 0.000 0.244 94 G HA3 -0.374 3.574 3.960 -0.020 0.000 0.244 94 G C -0.420 174.451 174.900 -0.048 0.000 1.005 94 G CA 0.108 45.192 45.100 -0.028 0.000 0.713 94 G HN -0.522 7.568 8.290 -0.017 0.191 0.515 95 A N 0.235 123.021 122.820 -0.056 0.000 2.401 95 A HA 0.140 4.422 4.320 -0.064 0.000 0.259 95 A C -1.141 176.426 177.584 -0.030 0.000 1.103 95 A CA 0.687 52.692 52.037 -0.054 0.000 0.789 95 A CB 0.622 19.588 19.000 -0.057 0.000 1.035 95 A HN -0.591 7.527 8.150 -0.053 0.000 0.491 96 T N -0.643 113.897 114.554 -0.024 0.000 2.906 96 T HA 0.228 4.574 4.350 -0.007 0.000 0.295 96 T C -0.699 174.002 174.700 0.002 0.000 1.075 96 T CA -1.662 60.431 62.100 -0.011 0.000 1.005 96 T CB 2.129 70.988 68.868 -0.015 0.000 1.136 96 T HN -0.143 8.080 8.240 -0.029 0.000 0.498 97 L N 1.462 122.700 121.223 0.025 0.000 2.289 97 L HA 0.247 4.615 4.340 0.048 0.000 0.285 97 L C -0.589 176.336 176.870 0.091 0.000 1.049 97 L CA -0.360 54.520 54.840 0.067 0.000 0.804 97 L CB 0.784 42.916 42.059 0.122 0.000 1.195 97 L HN 0.055 8.299 8.230 0.025 0.000 0.428 98 N N 2.738 121.503 118.700 0.108 0.000 2.296 98 N HA 0.348 5.066 4.740 -0.038 0.000 0.294 98 N C -1.281 174.338 175.510 0.182 0.000 1.033 98 N CA -0.322 52.758 53.050 0.050 0.000 0.839 98 N CB 2.406 40.893 38.487 0.001 0.000 1.395 98 N HN 0.187 8.630 8.380 0.105 0.000 0.479 99 F N 0.000 119.927 119.950 -0.039 0.000 2.286 99 F HA 0.000 4.500 4.527 -0.045 0.000 0.279 99 F CA 0.000 57.975 58.000 -0.042 0.000 1.383 99 F CB 0.000 38.970 39.000 -0.050 0.000 1.145 99 F HN 0.000 8.106 8.300 -0.323 0.000 0.574