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 1c9f_6_A DATA FIRST_RESID 1 DATA SEQUENCE MCAVLRQPKC VKLRALHSAC KFGVAARSCQ ELLRKGCVRF QLPMPGSRLC DATA SEQUENCE LYEDGTEVTD DCFPGLPNDA ELLLLTAGET WHGYVSD 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 4.482 4.480 0.003 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 C N -0.714 118.586 119.300 0.001 0.000 3.038 2 C HA 0.038 4.498 4.460 0.000 0.000 0.371 2 C C -1.288 173.701 174.990 -0.001 0.000 1.115 2 C CA 1.358 60.376 59.018 0.000 0.000 1.091 2 C CB 1.563 29.304 27.740 0.001 0.000 1.426 2 C HN -0.309 7.921 8.230 0.000 0.000 0.542 3 A N 2.258 125.077 122.820 -0.002 0.000 2.596 3 A HA -0.303 4.015 4.320 -0.004 0.000 0.300 3 A C -1.319 176.263 177.584 -0.003 0.000 1.495 3 A CA 1.378 53.413 52.037 -0.003 0.000 0.769 3 A CB -1.018 17.980 19.000 -0.002 0.000 1.047 3 A HN 0.523 8.671 8.150 -0.002 0.000 0.436 4 V N -1.308 118.604 119.914 -0.004 0.000 3.161 4 V HA 0.160 4.278 4.120 -0.004 0.000 0.263 4 V C -2.014 174.077 176.094 -0.005 0.000 0.838 4 V CA -0.017 62.281 62.300 -0.004 0.000 1.057 4 V CB 0.829 32.650 31.823 -0.003 0.000 0.943 4 V HN -0.352 7.839 8.190 -0.004 -0.003 0.500 5 L N 5.285 126.505 121.223 -0.007 0.000 2.415 5 L HA 0.621 4.957 4.340 -0.007 0.000 0.256 5 L C -0.429 176.436 176.870 -0.009 0.000 1.010 5 L CA -0.499 54.336 54.840 -0.008 0.000 0.826 5 L CB 3.367 45.420 42.059 -0.010 0.000 1.405 5 L HN -0.487 7.739 8.230 -0.007 0.000 0.410 6 R N 0.534 121.028 120.500 -0.010 0.000 2.776 6 R HA 0.242 4.576 4.340 -0.010 0.000 0.391 6 R C -1.917 174.375 176.300 -0.013 0.000 1.116 6 R CA -0.177 55.917 56.100 -0.010 0.000 1.056 6 R CB 0.726 31.021 30.300 -0.008 0.000 1.369 6 R HN 0.120 8.384 8.270 -0.010 0.000 0.590 7 Q N -1.027 118.764 119.800 -0.015 0.000 3.100 7 Q HA 0.064 4.392 4.340 -0.020 0.000 0.191 7 Q C -2.664 173.322 176.000 -0.024 0.000 0.971 7 Q CA -0.979 54.813 55.803 -0.019 0.000 1.209 7 Q CB 1.881 30.608 28.738 -0.018 0.000 1.803 7 Q HN -0.360 7.842 8.270 -0.015 0.059 0.586 8 P HA 0.057 4.457 4.420 -0.034 0.000 0.276 8 P C -1.538 175.735 177.300 -0.045 0.000 1.243 8 P CA -0.376 62.702 63.100 -0.037 0.000 0.768 8 P CB 0.205 31.881 31.700 -0.041 0.000 0.856 9 K N 3.304 123.676 120.400 -0.048 0.000 2.298 9 K HA 0.055 4.345 4.320 -0.050 0.000 0.280 9 K C -0.238 176.314 176.600 -0.080 0.000 1.032 9 K CA -0.126 56.128 56.287 -0.056 0.000 0.958 9 K CB 1.300 33.771 32.500 -0.048 0.000 0.978 9 K HN -0.115 8.110 8.250 -0.043 0.000 0.472 10 C N 2.062 121.309 119.300 -0.089 0.000 2.399 10 C HA 0.647 5.144 4.460 -0.139 -0.120 0.348 10 C C -1.451 173.455 174.990 -0.139 0.000 1.183 10 C CA -1.989 56.956 59.018 -0.122 0.000 2.023 10 C CB 3.134 30.808 27.740 -0.111 0.000 2.361 10 C HN 0.478 8.663 8.230 -0.075 0.000 0.521 11 V N -4.705 115.098 119.914 -0.185 0.000 2.891 11 V HA 0.402 4.443 4.120 -0.168 -0.022 0.304 11 V C -2.260 173.692 176.094 -0.236 0.000 1.171 11 V CA -1.944 60.235 62.300 -0.202 0.000 0.943 11 V CB 3.413 35.099 31.823 -0.229 0.000 1.037 11 V HN 1.105 9.165 8.190 -0.216 0.000 0.427 12 K N 4.644 124.925 120.400 -0.199 0.000 2.268 12 K HA 0.172 4.474 4.320 -0.212 -0.109 0.276 12 K C -1.474 175.016 176.600 -0.182 0.000 1.080 12 K CA -1.511 54.665 56.287 -0.186 0.000 0.910 12 K CB -0.124 32.294 32.500 -0.137 0.000 1.163 12 K HN 0.159 8.198 8.250 -0.172 0.108 0.465 13 L N 6.597 127.701 121.223 -0.198 0.000 2.395 13 L HA 0.015 4.217 4.340 -0.231 0.000 0.268 13 L C -1.668 175.233 176.870 0.051 0.000 1.223 13 L CA -0.335 54.371 54.840 -0.223 0.000 1.093 13 L CB -0.441 41.300 42.059 -0.530 0.000 1.349 13 L HN 0.389 8.375 8.230 -0.228 0.107 0.427 14 R N 4.445 124.967 120.500 0.037 0.000 2.560 14 R HA 0.055 4.460 4.340 0.108 0.000 0.270 14 R C -2.005 174.401 176.300 0.177 0.000 1.074 14 R CA -1.499 54.636 56.100 0.058 0.000 1.140 14 R CB 2.070 32.255 30.300 -0.192 0.000 1.073 14 R HN 0.392 8.602 8.270 -0.059 0.024 0.527 15 A N 2.167 125.032 122.820 0.076 0.000 2.402 15 A HA 0.462 4.827 4.320 0.075 0.000 0.291 15 A C -0.665 176.889 177.584 -0.051 0.000 1.051 15 A CA -0.991 51.055 52.037 0.016 0.000 0.716 15 A CB 2.182 21.070 19.000 -0.186 0.000 1.223 15 A HN -0.017 8.141 8.150 0.013 0.000 0.425 16 L N 3.775 124.979 121.223 -0.032 0.000 2.291 16 L HA -0.161 4.136 4.340 -0.071 0.000 0.214 16 L C 0.147 177.015 176.870 -0.002 0.000 1.120 16 L CA 1.482 56.303 54.840 -0.030 0.000 0.799 16 L CB 0.249 42.316 42.059 0.013 0.000 0.925 16 L HN 0.061 8.288 8.230 -0.005 0.000 0.446 17 H N -2.474 116.554 119.070 -0.070 0.000 2.556 17 H HA -0.012 4.650 4.556 -0.045 -0.133 0.268 17 H C -0.216 175.048 175.328 -0.107 0.000 0.996 17 H CA 0.526 56.530 56.048 -0.074 0.000 1.157 17 H CB 0.441 30.154 29.762 -0.082 0.000 1.355 17 H HN -0.008 8.301 8.280 0.111 0.037 0.597 18 S N -1.995 113.703 115.700 -0.003 0.000 2.921 18 S HA 0.189 4.645 4.470 -0.024 0.000 0.315 18 S C -1.555 173.010 174.600 -0.058 0.000 1.087 18 S CA -1.110 57.060 58.200 -0.051 0.000 0.877 18 S CB 1.495 64.611 63.200 -0.139 0.000 1.340 18 S HN -0.699 7.405 8.310 -0.023 0.192 0.622 19 A N 0.592 123.378 122.820 -0.056 0.000 2.749 19 A HA 0.282 4.575 4.320 -0.045 0.000 0.299 19 A C -0.894 176.669 177.584 -0.036 0.000 1.105 19 A CA -0.482 51.529 52.037 -0.043 0.000 0.987 19 A CB -0.758 18.222 19.000 -0.034 0.000 1.180 19 A HN 0.358 8.471 8.150 -0.062 0.000 0.528 20 C N -2.322 116.956 119.300 -0.038 0.000 3.301 20 C HA 0.144 4.590 4.460 -0.024 0.000 0.324 20 C C -1.614 173.393 174.990 0.028 0.000 1.543 20 C CA -0.281 58.731 59.018 -0.010 0.000 1.114 20 C CB 1.158 28.906 27.740 0.013 0.000 1.760 20 C HN 0.027 8.169 8.230 -0.052 0.057 0.402 21 K N -1.962 118.496 120.400 0.096 0.000 2.092 21 K HA 0.263 4.860 4.320 0.315 -0.088 0.252 21 K C -2.083 174.736 176.600 0.365 0.000 0.988 21 K CA -0.847 55.567 56.287 0.212 0.000 0.837 21 K CB 1.360 33.890 32.500 0.050 0.000 1.493 21 K HN -0.123 8.176 8.250 0.083 0.000 0.449 22 F N -0.121 119.867 119.950 0.064 0.000 3.034 22 F HA 0.156 4.701 4.527 0.030 0.000 0.371 22 F C -0.568 175.169 175.800 -0.105 0.000 1.233 22 F CA -1.158 56.833 58.000 -0.016 0.000 1.134 22 F CB 1.939 40.880 39.000 -0.098 0.000 1.495 22 F HN 0.197 8.515 8.300 0.197 0.100 0.563 23 G N 7.239 115.818 108.800 -0.369 0.000 2.428 23 G HA2 -0.003 3.878 3.960 -0.343 0.000 0.293 23 G HA3 -0.003 3.790 3.960 -0.277 0.000 0.293 23 G C -1.348 173.123 174.900 -0.715 0.000 1.059 23 G CA -0.024 44.822 45.100 -0.423 0.000 1.194 23 G HN 0.168 8.367 8.290 -0.151 0.000 0.435 24 V N 5.237 124.710 119.914 -0.736 0.000 2.715 24 V HA 0.357 4.062 4.120 -0.692 0.000 0.310 24 V C -2.355 173.533 176.094 -0.343 0.000 1.054 24 V CA -2.280 59.617 62.300 -0.671 0.000 0.928 24 V CB 3.628 34.996 31.823 -0.759 0.000 1.007 24 V HN 0.274 8.113 8.190 -0.584 0.000 0.437 25 A N 5.603 128.278 122.820 -0.241 0.000 2.469 25 A HA 0.795 5.162 4.320 -0.155 -0.140 0.299 25 A C -2.431 175.088 177.584 -0.109 0.000 1.098 25 A CA -1.427 50.517 52.037 -0.155 0.000 0.737 25 A CB 3.463 22.384 19.000 -0.131 0.000 1.312 25 A HN 0.118 8.126 8.150 -0.237 0.000 0.414 26 A N 0.721 123.491 122.820 -0.083 0.000 2.590 26 A HA 0.173 4.463 4.320 -0.050 0.000 0.309 26 A C 0.153 177.709 177.584 -0.045 0.000 1.039 26 A CA 0.102 52.105 52.037 -0.057 0.000 0.824 26 A CB 1.598 20.565 19.000 -0.054 0.000 1.247 26 A HN 0.536 8.635 8.150 -0.084 0.000 0.394 27 R N 1.653 122.133 120.500 -0.034 0.000 2.115 27 R HA -0.334 3.989 4.340 -0.028 0.000 0.239 27 R C 0.844 177.130 176.300 -0.023 0.000 1.133 27 R CA 2.404 58.488 56.100 -0.027 0.000 0.935 27 R CB 0.410 30.698 30.300 -0.020 0.000 0.853 27 R HN 0.475 8.726 8.270 -0.032 0.000 0.433 28 S N 0.002 115.691 115.700 -0.020 0.000 2.494 28 S HA 0.171 4.635 4.470 -0.011 0.000 0.312 28 S C 0.907 175.496 174.600 -0.018 0.000 1.121 28 S CA -0.486 57.706 58.200 -0.014 0.000 1.068 28 S CB -0.649 62.546 63.200 -0.008 0.000 1.141 28 S HN -0.178 8.120 8.310 -0.019 0.000 0.527 29 C N 6.763 126.051 119.300 -0.019 0.000 2.397 29 C HA -0.535 3.897 4.460 -0.047 0.000 0.282 29 C C 1.624 176.605 174.990 -0.016 0.000 1.252 29 C CA 2.512 61.514 59.018 -0.026 0.000 1.811 29 C CB 0.046 27.778 27.740 -0.013 0.000 2.027 29 C HN 0.462 8.682 8.230 -0.016 0.000 0.503 30 Q N 0.467 120.268 119.800 0.000 0.000 2.226 30 Q HA -0.355 4.001 4.340 0.027 0.000 0.204 30 Q C 2.244 178.246 176.000 0.002 0.000 0.975 30 Q CA 3.763 59.573 55.803 0.012 0.000 0.866 30 Q CB -0.754 27.992 28.738 0.015 0.000 0.915 30 Q HN 0.254 8.480 8.270 0.001 0.045 0.440 31 E N 0.631 120.825 120.200 -0.009 0.000 2.072 31 E HA -0.294 4.054 4.350 -0.002 0.000 0.191 31 E C 2.232 178.820 176.600 -0.020 0.000 0.985 31 E CA 3.472 59.865 56.400 -0.011 0.000 0.801 31 E CB -0.026 29.665 29.700 -0.016 0.000 0.750 31 E HN 0.529 8.723 8.360 -0.012 0.158 0.452 32 L N -2.639 118.557 121.223 -0.045 0.000 2.093 32 L HA -0.332 3.971 4.340 -0.062 0.000 0.208 32 L C 2.484 179.310 176.870 -0.073 0.000 1.085 32 L CA 2.482 57.277 54.840 -0.075 0.000 0.755 32 L CB -0.350 41.635 42.059 -0.123 0.000 0.904 32 L HN -0.699 7.503 8.230 -0.047 0.000 0.435 33 L N -1.718 119.474 121.223 -0.052 0.000 1.973 33 L HA -0.456 3.842 4.340 -0.071 0.000 0.208 33 L C 2.026 178.901 176.870 0.008 0.000 1.073 33 L CA 3.051 57.878 54.840 -0.021 0.000 0.746 33 L CB -0.769 41.319 42.059 0.047 0.000 0.891 33 L HN -0.435 7.759 8.230 -0.039 0.012 0.433 34 R N -1.134 119.378 120.500 0.019 0.000 2.096 34 R HA -0.372 3.989 4.340 0.034 0.000 0.229 34 R C 2.371 178.681 176.300 0.017 0.000 1.134 34 R CA 2.723 58.837 56.100 0.024 0.000 0.917 34 R CB -0.705 29.607 30.300 0.021 0.000 0.832 34 R HN -0.237 8.044 8.270 0.018 0.000 0.430 35 K N -1.575 118.833 120.400 0.015 0.000 2.228 35 K HA -0.385 3.949 4.320 0.023 0.000 0.205 35 K C 2.359 178.970 176.600 0.019 0.000 1.045 35 K CA 3.182 59.484 56.287 0.025 0.000 0.931 35 K CB -0.615 31.910 32.500 0.041 0.000 0.727 35 K HN -0.440 7.817 8.250 0.012 0.000 0.458 36 G N -1.161 107.633 108.800 -0.010 0.000 2.433 36 G HA2 -0.280 3.618 3.960 -0.102 0.000 0.216 36 G HA3 -0.280 3.696 3.960 -0.131 -0.094 0.216 36 G C 0.422 175.291 174.900 -0.051 0.000 1.186 36 G CA 1.962 47.009 45.100 -0.088 0.000 0.779 36 G HN -0.163 7.896 8.290 -0.013 0.223 0.543 37 C N 0.954 120.263 119.300 0.014 0.000 2.437 37 C HA -0.211 4.315 4.460 0.110 0.000 0.283 37 C C 1.829 176.855 174.990 0.061 0.000 1.424 37 C CA 2.659 61.717 59.018 0.067 0.000 1.782 37 C CB -0.308 27.471 27.740 0.064 0.000 1.833 37 C HN -0.268 7.898 8.230 0.013 0.072 0.532 38 V N 1.245 121.179 119.914 0.035 0.000 2.331 38 V HA -0.335 3.799 4.120 0.023 0.000 0.242 38 V C 1.416 177.520 176.094 0.017 0.000 1.034 38 V CA 3.761 66.074 62.300 0.022 0.000 1.027 38 V CB -0.204 31.627 31.823 0.013 0.000 0.667 38 V HN -0.473 7.546 8.190 0.022 0.185 0.457 39 R N -1.426 119.072 120.500 -0.005 0.000 2.092 39 R HA -0.204 4.093 4.340 -0.072 0.000 0.231 39 R C 1.955 178.329 176.300 0.124 0.000 1.119 39 R CA 2.164 58.234 56.100 -0.050 0.000 0.970 39 R CB 0.017 30.149 30.300 -0.280 0.000 0.864 39 R HN -0.145 8.117 8.270 -0.014 0.000 0.440 40 F N -3.845 116.016 119.950 -0.148 0.000 2.615 40 F HA 0.041 4.482 4.527 -0.143 0.000 0.297 40 F C -1.249 174.498 175.800 -0.089 0.000 1.124 40 F CA 0.741 58.672 58.000 -0.116 0.000 1.451 40 F CB 0.470 39.431 39.000 -0.065 0.000 1.103 40 F HN -0.348 8.087 8.300 0.224 0.000 0.569 41 Q N -3.120 116.747 119.800 0.113 0.000 2.432 41 Q HA -0.329 4.102 4.340 0.030 -0.073 0.349 41 Q C -1.254 174.764 176.000 0.030 0.000 1.441 41 Q CA 0.635 56.458 55.803 0.033 0.000 0.926 41 Q CB -2.677 26.049 28.738 -0.020 0.000 1.124 41 Q HN -0.639 7.480 8.270 0.127 0.228 0.331 42 L N 3.084 124.343 121.223 0.059 0.000 2.366 42 L HA 0.570 4.924 4.340 0.023 0.000 0.266 42 L C -2.500 174.394 176.870 0.040 0.000 1.010 42 L CA -3.556 51.315 54.840 0.052 0.000 0.879 42 L CB 2.018 44.139 42.059 0.103 0.000 1.228 42 L HN -0.310 7.963 8.230 0.071 0.000 0.439 43 P HA 0.123 4.556 4.420 0.021 0.000 0.318 43 P C -1.037 176.277 177.300 0.024 0.000 1.309 43 P CA -0.484 62.627 63.100 0.018 0.000 0.736 43 P CB 1.079 32.783 31.700 0.006 0.000 1.440 44 M N -5.997 113.614 119.600 0.019 0.000 3.036 44 M HA 0.435 4.931 4.480 0.027 0.000 0.323 44 M C -1.454 174.857 176.300 0.017 0.000 1.248 44 M CA -1.677 53.636 55.300 0.021 0.000 0.819 44 M CB -0.737 31.875 32.600 0.019 0.000 1.361 44 M HN -0.183 8.116 8.290 0.015 0.000 0.510 45 P HA 0.049 4.477 4.420 0.012 0.000 0.245 45 P C -0.077 177.235 177.300 0.019 0.000 1.212 45 P CA 0.497 63.606 63.100 0.014 0.000 0.774 45 P CB -0.104 31.602 31.700 0.010 0.000 0.999 46 G N -3.446 105.368 108.800 0.023 0.000 2.273 46 G HA2 -0.223 3.753 3.960 0.026 0.000 0.162 46 G HA3 -0.223 3.753 3.960 0.027 0.000 0.162 46 G C -0.641 174.282 174.900 0.037 0.000 1.006 46 G CA -0.598 44.519 45.100 0.028 0.000 0.704 46 G HN -0.077 8.139 8.290 0.024 0.088 0.487 47 S N 0.184 115.908 115.700 0.039 0.000 2.629 47 S HA -0.136 4.351 4.470 0.060 0.019 0.250 47 S C -0.777 173.861 174.600 0.064 0.000 1.318 47 S CA 0.619 58.851 58.200 0.054 0.000 0.970 47 S CB 0.647 63.875 63.200 0.047 0.000 0.996 47 S HN -0.454 7.876 8.310 0.033 0.000 0.563 48 R N -1.943 118.607 120.500 0.084 0.000 3.112 48 R HA 0.044 4.430 4.340 0.076 0.000 0.271 48 R C -2.746 173.633 176.300 0.132 0.000 1.008 48 R CA 0.260 56.416 56.100 0.092 0.000 0.903 48 R CB 1.563 31.912 30.300 0.082 0.000 1.267 48 R HN 0.536 8.757 8.270 0.092 0.104 0.514 49 L N -0.036 121.276 121.223 0.149 0.000 2.304 49 L HA 0.767 5.374 4.340 0.220 -0.135 0.268 49 L C -0.886 176.124 176.870 0.232 0.000 1.010 49 L CA -1.648 53.329 54.840 0.228 0.000 0.813 49 L CB 4.789 47.060 42.059 0.353 0.000 1.315 49 L HN -0.183 8.112 8.230 0.109 0.000 0.445 50 C N -3.544 115.930 119.300 0.289 0.000 2.931 50 C HA 0.262 4.991 4.460 0.249 -0.120 0.370 50 C C -1.341 173.842 174.990 0.321 0.000 1.071 50 C CA -1.868 57.329 59.018 0.297 0.000 1.266 50 C CB 2.821 30.765 27.740 0.340 0.000 1.691 50 C HN 0.339 8.741 8.230 0.286 0.000 0.511 51 L N 2.096 123.510 121.223 0.317 0.000 2.513 51 L HA -0.178 4.433 4.340 0.244 -0.125 0.272 51 L C 0.320 177.351 176.870 0.268 0.000 1.187 51 L CA 1.232 56.230 54.840 0.265 0.000 0.895 51 L CB 0.170 42.362 42.059 0.222 0.000 1.147 51 L HN -0.073 8.245 8.230 0.286 0.083 0.483 52 Y N 6.260 126.592 120.300 0.054 0.000 2.578 52 Y HA -0.202 4.488 4.550 0.235 0.000 0.297 52 Y C -0.443 175.474 175.900 0.028 0.000 1.176 52 Y CA 1.110 59.248 58.100 0.064 0.000 1.315 52 Y CB 0.297 38.669 38.460 -0.147 0.000 1.031 52 Y HN 0.105 8.524 8.280 0.232 0.000 0.524 53 E N -2.339 117.812 120.200 -0.081 0.000 2.028 53 E HA -0.239 3.699 4.350 -0.686 0.000 0.191 53 E C -0.145 176.254 176.600 -0.336 0.000 0.988 53 E CA 2.317 58.497 56.400 -0.367 0.000 0.799 53 E CB 0.750 30.368 29.700 -0.137 0.000 0.755 53 E HN -0.042 8.259 8.360 0.057 0.094 0.447 54 D N -4.168 116.213 120.400 -0.031 0.000 3.256 54 D HA 0.138 4.863 4.640 0.141 0.000 0.332 54 D C -1.083 175.270 176.300 0.089 0.000 1.327 54 D CA -0.145 53.896 54.000 0.068 0.000 0.735 54 D CB 0.681 41.507 40.800 0.043 0.000 1.280 54 D HN -0.785 7.604 8.370 0.032 0.000 0.572 55 G N 0.371 109.270 108.800 0.165 0.000 2.356 55 G HA2 -0.471 3.613 3.960 0.206 0.000 0.296 55 G HA3 -0.471 3.445 3.960 -0.074 0.000 0.296 55 G C -0.180 174.804 174.900 0.140 0.000 1.022 55 G CA 1.225 46.386 45.100 0.101 0.000 0.961 55 G HN -0.449 7.977 8.290 0.293 0.039 0.510 56 T N -1.591 113.074 114.554 0.185 0.000 2.899 56 T HA 0.003 4.406 4.350 0.089 0.000 0.284 56 T C -0.856 173.942 174.700 0.162 0.000 1.004 56 T CA -1.035 61.146 62.100 0.134 0.000 1.043 56 T CB 1.644 70.583 68.868 0.118 0.000 1.013 56 T HN -0.614 7.755 8.240 0.227 0.007 0.518 57 E N 0.722 120.981 120.200 0.097 0.000 2.199 57 E HA 0.268 4.810 4.350 0.139 -0.108 0.269 57 E C -1.149 175.442 176.600 -0.015 0.000 0.899 57 E CA -0.769 55.680 56.400 0.081 0.000 0.772 57 E CB 2.554 32.289 29.700 0.058 0.000 1.155 57 E HN -0.045 8.352 8.360 0.063 0.000 0.408 58 V N 1.283 121.159 119.914 -0.063 0.000 3.230 58 V HA 0.188 4.101 4.120 -0.345 0.000 0.302 58 V C -2.383 173.496 176.094 -0.358 0.000 1.421 58 V CA -1.090 60.974 62.300 -0.393 0.000 1.065 58 V CB 4.787 36.107 31.823 -0.839 0.000 1.097 58 V HN 0.712 8.799 8.190 0.043 0.129 0.460 59 T N -3.835 110.390 114.554 -0.547 0.000 2.901 59 T HA 0.296 4.657 4.350 0.018 0.000 0.293 59 T C -0.148 174.555 174.700 0.005 0.000 1.084 59 T CA -2.994 59.015 62.100 -0.151 0.000 1.008 59 T CB 2.840 71.650 68.868 -0.096 0.000 1.170 59 T HN -0.079 7.684 8.240 -0.795 0.000 0.509 60 D N 1.059 121.599 120.400 0.234 0.000 2.178 60 D HA -0.330 4.654 4.640 0.573 0.000 0.201 60 D C 0.143 176.566 176.300 0.205 0.000 0.980 60 D CA 2.963 57.159 54.000 0.327 0.000 0.842 60 D CB -0.550 40.361 40.800 0.184 0.000 0.948 60 D HN 0.434 8.912 8.370 0.179 0.000 0.472 61 D N -2.983 117.474 120.400 0.094 0.000 2.395 61 D HA 0.050 4.731 4.640 0.069 0.000 0.226 61 D C -0.626 175.681 176.300 0.012 0.000 1.146 61 D CA 0.136 54.168 54.000 0.053 0.000 0.830 61 D CB -0.359 40.460 40.800 0.031 0.000 0.958 61 D HN 0.020 8.409 8.370 0.068 0.022 0.501 62 C N -1.894 117.388 119.300 -0.029 0.000 3.264 62 C HA 0.060 4.485 4.460 -0.058 0.000 0.555 62 C C -0.006 174.927 174.990 -0.094 0.000 1.349 62 C CA -0.529 58.424 59.018 -0.109 0.000 2.522 62 C CB 2.166 29.770 27.740 -0.227 0.000 3.588 62 C HN -0.400 7.642 8.230 -0.001 0.187 0.547 63 F N 4.124 124.078 119.950 0.008 0.000 2.392 63 F HA -0.155 4.376 4.527 0.006 0.000 0.385 63 F C -1.034 174.765 175.800 -0.001 0.000 1.032 63 F CA 1.020 59.022 58.000 0.003 0.000 1.008 63 F CB -0.678 38.321 39.000 -0.002 0.000 0.915 63 F HN -0.425 7.797 8.300 -0.130 0.000 0.532 64 P HA -0.016 4.445 4.420 0.068 0.000 0.196 64 P C -0.352 177.001 177.300 0.088 0.000 1.130 64 P CA 0.465 63.617 63.100 0.086 0.000 0.860 64 P CB 0.899 32.629 31.700 0.050 0.000 0.705 65 G N -2.772 106.073 108.800 0.075 0.000 4.943 65 G HA2 0.244 4.229 3.960 0.042 0.000 0.315 65 G HA3 0.244 4.224 3.960 0.033 0.000 0.315 65 G C -1.265 173.666 174.900 0.052 0.000 1.437 65 G CA -0.901 44.228 45.100 0.049 0.000 1.027 65 G HN -0.077 8.256 8.290 0.073 0.000 0.567 66 L N 0.169 121.437 121.223 0.075 0.000 2.510 66 L HA -0.218 4.178 4.340 0.093 0.000 0.300 66 L C -1.132 175.745 176.870 0.012 0.000 1.283 66 L CA -0.530 54.345 54.840 0.058 0.000 0.834 66 L CB -0.186 41.881 42.059 0.013 0.000 1.085 66 L HN -0.368 7.924 8.230 0.103 0.000 0.545 67 P HA 0.102 4.520 4.420 -0.004 0.000 0.274 67 P C -1.650 175.633 177.300 -0.028 0.000 1.246 67 P CA -1.111 61.985 63.100 -0.008 0.000 0.795 67 P CB 0.736 32.434 31.700 -0.004 0.000 1.006 68 N N -2.125 116.558 118.700 -0.029 0.000 2.236 68 N HA -0.436 4.275 4.740 -0.047 0.000 0.238 68 N C -0.308 175.169 175.510 -0.055 0.000 1.244 68 N CA 1.505 54.530 53.050 -0.041 0.000 0.848 68 N CB -0.000 38.468 38.487 -0.032 0.000 1.094 68 N HN -0.033 8.335 8.380 -0.020 0.000 0.448 69 D N -5.354 115.003 120.400 -0.073 0.000 2.737 69 D HA -0.454 4.145 4.640 -0.110 -0.025 0.233 69 D C -0.529 175.714 176.300 -0.095 0.000 1.155 69 D CA 1.629 55.576 54.000 -0.089 0.000 0.667 69 D CB -1.461 39.300 40.800 -0.066 0.000 1.060 69 D HN -0.021 8.259 8.370 -0.076 0.044 0.427 70 A N -2.777 119.980 122.820 -0.106 0.000 2.540 70 A HA -0.309 3.975 4.320 -0.075 -0.009 0.268 70 A C -0.756 176.744 177.584 -0.141 0.000 1.061 70 A CA 1.077 53.043 52.037 -0.117 0.000 0.821 70 A CB -0.319 18.583 19.000 -0.163 0.000 0.970 70 A HN -0.538 7.534 8.150 -0.104 0.015 0.524 71 E N 6.435 126.583 120.200 -0.086 0.000 1.932 71 E HA 0.022 4.451 4.350 -0.107 -0.144 0.275 71 E C -1.250 175.318 176.600 -0.053 0.000 1.159 71 E CA -0.457 55.901 56.400 -0.070 0.000 0.905 71 E CB 0.460 30.160 29.700 0.000 0.000 1.059 71 E HN 0.365 8.691 8.360 -0.056 0.000 0.400 72 L N 5.152 126.295 121.223 -0.134 0.000 2.334 72 L HA 0.231 4.579 4.340 0.012 0.000 0.270 72 L C -1.932 174.923 176.870 -0.026 0.000 1.018 72 L CA -1.130 53.648 54.840 -0.102 0.000 0.811 72 L CB 3.013 44.841 42.059 -0.386 0.000 1.271 72 L HN 0.314 8.435 8.230 -0.183 0.000 0.443 73 L N 0.396 121.656 121.223 0.061 0.000 2.372 73 L HA 0.618 5.113 4.340 0.015 -0.146 0.273 73 L C -1.634 175.317 176.870 0.135 0.000 0.989 73 L CA -1.037 53.827 54.840 0.040 0.000 0.841 73 L CB 3.341 45.353 42.059 -0.077 0.000 1.225 73 L HN -0.205 8.110 8.230 0.142 0.000 0.414 74 L N 6.895 128.239 121.223 0.202 0.000 2.455 74 L HA -0.006 4.474 4.340 0.234 0.000 0.272 74 L C -2.296 174.666 176.870 0.154 0.000 1.174 74 L CA 0.661 55.640 54.840 0.232 0.000 0.869 74 L CB 1.154 43.445 42.059 0.386 0.000 1.130 74 L HN 0.710 9.094 8.230 0.256 0.000 0.474 75 L N 3.442 124.755 121.223 0.151 0.000 2.469 75 L HA 0.609 5.036 4.340 0.145 0.000 0.256 75 L C -2.169 174.772 176.870 0.118 0.000 1.006 75 L CA -1.171 53.755 54.840 0.143 0.000 0.832 75 L CB 3.642 45.804 42.059 0.173 0.000 1.421 75 L HN -0.113 8.213 8.230 0.160 0.000 0.410 76 T N 1.097 115.723 114.554 0.119 0.000 2.693 76 T HA 0.331 4.725 4.350 0.073 0.000 0.278 76 T C 0.398 175.153 174.700 0.093 0.000 0.994 76 T CA -1.974 60.178 62.100 0.087 0.000 1.033 76 T CB 2.350 71.251 68.868 0.055 0.000 1.342 76 T HN -0.208 8.122 8.240 0.150 0.000 0.538 77 A N -0.780 122.083 122.820 0.071 0.000 2.172 77 A HA -0.109 4.251 4.320 0.066 0.000 0.216 77 A C 0.478 178.106 177.584 0.074 0.000 1.154 77 A CA 2.005 54.081 52.037 0.066 0.000 0.701 77 A CB -0.708 18.321 19.000 0.049 0.000 0.789 77 A HN 0.295 8.479 8.150 0.058 0.000 0.465 78 G N -2.468 106.388 108.800 0.094 0.000 3.609 78 G HA2 0.157 4.159 3.960 0.070 0.000 0.280 78 G HA3 0.157 4.184 3.960 0.112 0.000 0.280 78 G C -0.989 173.972 174.900 0.102 0.000 1.155 78 G CA -0.314 44.843 45.100 0.095 0.000 0.876 78 G HN -0.561 7.725 8.290 0.104 0.067 0.535 79 E N -1.336 118.931 120.200 0.111 0.000 2.423 79 E HA 0.246 4.644 4.350 0.081 0.000 0.280 79 E C -2.758 173.922 176.600 0.132 0.000 1.030 79 E CA -0.686 55.782 56.400 0.114 0.000 0.812 79 E CB 4.009 33.802 29.700 0.155 0.000 1.313 79 E HN -0.455 7.882 8.360 0.109 0.088 0.456 80 T N -0.767 113.880 114.554 0.155 0.000 3.097 80 T HA 0.311 4.785 4.350 0.206 0.000 0.332 80 T C -1.966 172.919 174.700 0.309 0.000 1.269 80 T CA -0.739 61.480 62.100 0.198 0.000 1.076 80 T CB 1.609 70.562 68.868 0.141 0.000 1.209 80 T HN 0.034 8.360 8.240 0.143 0.000 0.474 81 W N 5.565 126.931 121.300 0.110 0.000 2.469 81 W HA 0.271 4.989 4.660 0.096 0.000 0.320 81 W C -1.158 175.482 176.519 0.202 0.000 1.086 81 W CA -0.903 56.523 57.345 0.134 0.000 1.211 81 W CB 1.513 31.071 29.460 0.164 0.000 1.298 81 W HN 0.085 8.511 8.180 0.411 0.000 0.525 82 H N 3.755 122.305 119.070 -0.868 0.000 2.300 82 H HA -0.171 4.107 4.556 -0.463 0.000 0.302 82 H C 0.510 175.155 175.328 -1.138 0.000 1.049 82 H CA 1.445 56.959 56.048 -0.890 0.000 1.254 82 H CB 0.659 29.946 29.762 -0.792 0.000 1.396 82 H HN 0.240 8.145 8.280 -0.625 0.000 0.518 83 G N -5.252 102.694 108.800 -1.422 0.000 3.311 83 G HA2 -0.050 3.659 3.960 -0.514 0.000 0.130 83 G HA3 -0.050 3.683 3.960 -0.377 0.000 0.130 83 G C -2.427 172.363 174.900 -0.184 0.000 1.323 83 G CA 0.193 44.897 45.100 -0.660 0.000 1.262 83 G HN -0.289 6.854 8.290 -1.912 0.000 0.678 84 Y N 0.879 121.036 120.300 -0.238 0.000 2.073 84 Y HA 0.112 4.686 4.550 0.039 0.000 0.309 84 Y C -1.886 173.996 175.900 -0.030 0.000 1.153 84 Y CA -0.710 57.337 58.100 -0.088 0.000 1.745 84 Y CB 0.126 38.472 38.460 -0.190 0.000 1.247 84 Y HN -0.416 7.756 8.280 -0.179 0.000 0.401 85 V N 1.264 121.004 119.914 -0.289 0.000 3.513 85 V HA 0.483 4.395 4.120 -0.347 0.000 0.297 85 V C 0.097 175.966 176.094 -0.375 0.000 1.058 85 V CA -2.410 59.702 62.300 -0.313 0.000 1.003 85 V CB 1.182 32.945 31.823 -0.099 0.000 1.236 85 V HN -0.064 8.113 8.190 -0.021 0.000 0.436 86 S N 2.525 118.090 115.700 -0.224 0.000 3.983 86 S HA 0.047 4.412 4.470 -0.176 0.000 0.194 86 S C -0.965 173.622 174.600 -0.022 0.000 1.464 86 S CA -0.138 57.983 58.200 -0.133 0.000 1.021 86 S CB -0.944 62.204 63.200 -0.088 0.000 1.424 86 S HN 0.142 8.349 8.310 -0.171 0.000 0.473 87 D N 0.000 120.420 120.400 0.034 0.000 6.856 87 D HA 0.000 4.673 4.640 0.055 0.000 0.175 87 D CA 0.000 54.049 54.000 0.082 0.000 0.868 87 D CB 0.000 40.883 40.800 0.138 0.000 0.688 87 D HN 0.000 8.327 8.370 0.036 0.065 0.683