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 1siy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTcGQVQGNL AQcIGFLQKG GVVPPSccTG VKNILNSSRT TADRRAVcSc DATA SEQUENCE LKAAAGAVRG INPNNAEALP GKcGVNIPYK ISTSTNcNSI N 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 4.476 4.480 -0.006 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 T N 1.257 115.806 114.554 -0.007 0.000 2.888 2 T HA 0.416 4.761 4.350 -0.008 0.000 0.288 2 T C -0.751 173.944 174.700 -0.008 0.000 1.063 2 T CA -1.857 60.239 62.100 -0.007 0.000 1.010 2 T CB 3.104 71.969 68.868 -0.004 0.000 1.214 2 T HN -0.279 7.957 8.240 -0.006 0.000 0.533 3 c N 1.844 120.439 118.600 -0.008 0.000 2.536 3 c HA 0.157 4.721 4.570 -0.011 0.000 0.285 3 c C 0.645 174.732 174.090 -0.005 0.000 1.371 3 c CA 0.121 56.445 56.329 -0.008 0.000 1.675 3 c CB -2.994 39.511 42.510 -0.008 0.000 1.689 3 c HN 0.482 8.707 8.230 -0.007 0.000 0.589 4 G N -0.786 108.012 108.800 -0.004 0.000 2.784 4 G HA2 0.097 4.056 3.960 -0.000 0.000 0.208 4 G HA3 0.097 4.056 3.960 -0.001 0.000 0.208 4 G C 0.053 174.953 174.900 -0.000 0.000 1.120 4 G CA 0.588 45.687 45.100 -0.001 0.000 0.774 4 G HN -0.433 7.725 8.290 -0.004 0.129 0.528 5 Q N 2.410 122.209 119.800 -0.002 0.000 2.050 5 Q HA -0.280 4.060 4.340 0.001 0.000 0.202 5 Q C 2.289 178.289 176.000 0.000 0.000 0.980 5 Q CA 3.124 58.926 55.803 -0.001 0.000 0.840 5 Q CB 0.015 28.752 28.738 -0.002 0.000 0.898 5 Q HN -0.596 7.559 8.270 -0.003 0.113 0.424 6 V N -0.599 119.313 119.914 -0.003 0.000 2.490 6 V HA -0.501 3.618 4.120 -0.001 0.000 0.250 6 V C 1.725 177.821 176.094 0.003 0.000 1.061 6 V CA 4.030 66.329 62.300 -0.002 0.000 1.064 6 V CB -0.364 31.453 31.823 -0.009 0.000 0.670 6 V HN -0.815 7.371 8.190 -0.006 0.000 0.461 7 Q N -0.784 119.017 119.800 0.003 0.000 2.084 7 Q HA -0.330 4.014 4.340 0.008 0.000 0.202 7 Q C 2.337 178.342 176.000 0.009 0.000 0.978 7 Q CA 2.879 58.686 55.803 0.006 0.000 0.844 7 Q CB -1.202 27.539 28.738 0.005 0.000 0.898 7 Q HN 0.187 8.331 8.270 0.001 0.127 0.426 8 G N -2.687 106.118 108.800 0.008 0.000 2.559 8 G HA2 -0.300 3.666 3.960 0.009 0.000 0.216 8 G HA3 -0.300 3.665 3.960 0.007 0.000 0.216 8 G C 0.442 175.349 174.900 0.011 0.000 1.126 8 G CA 1.373 46.479 45.100 0.009 0.000 0.778 8 G HN -0.015 8.198 8.290 0.005 0.081 0.543 9 N N 1.830 120.537 118.700 0.013 0.000 2.244 9 N HA -0.055 4.599 4.740 0.017 0.096 0.189 9 N C 1.465 176.990 175.510 0.025 0.000 1.047 9 N CA 2.329 55.390 53.050 0.018 0.000 0.870 9 N CB 0.578 39.075 38.487 0.017 0.000 1.041 9 N HN -0.610 7.582 8.380 0.011 0.194 0.448 10 L N -0.864 120.374 121.223 0.025 0.000 2.240 10 L HA -0.072 4.295 4.340 0.044 0.000 0.211 10 L C 1.851 178.742 176.870 0.035 0.000 1.106 10 L CA 2.427 57.287 54.840 0.033 0.000 0.793 10 L CB -0.229 41.846 42.059 0.026 0.000 0.927 10 L HN 0.286 8.527 8.230 0.019 0.000 0.446 11 A N -2.016 120.819 122.820 0.025 0.000 1.969 11 A HA -0.365 3.969 4.320 0.024 0.000 0.218 11 A C 1.879 179.481 177.584 0.031 0.000 1.169 11 A CA 3.263 55.315 52.037 0.024 0.000 0.635 11 A CB -0.653 18.357 19.000 0.017 0.000 0.810 11 A HN 0.501 8.544 8.150 0.020 0.119 0.445 12 Q N -3.132 116.686 119.800 0.030 0.000 2.096 12 Q HA -0.121 4.236 4.340 0.029 0.000 0.197 12 Q C 2.395 178.427 176.000 0.052 0.000 0.964 12 Q CA 2.402 58.224 55.803 0.032 0.000 0.838 12 Q CB -0.249 28.501 28.738 0.020 0.000 0.906 12 Q HN -0.229 8.037 8.270 0.027 0.019 0.444 13 c N -0.134 118.506 118.600 0.066 0.000 2.468 13 c HA -0.116 4.524 4.570 0.117 0.000 0.277 13 c C 1.950 176.136 174.090 0.160 0.000 1.400 13 c CA 3.383 59.784 56.329 0.120 0.000 1.770 13 c CB -1.615 40.966 42.510 0.118 0.000 1.905 13 c HN -0.532 7.648 8.230 0.053 0.082 0.519 14 I N 0.338 120.964 120.570 0.094 0.000 2.300 14 I HA -0.493 3.712 4.170 0.058 0.000 0.252 14 I C 1.209 177.370 176.117 0.074 0.000 1.119 14 I CA 4.059 65.400 61.300 0.067 0.000 1.384 14 I CB -0.359 37.664 38.000 0.039 0.000 1.062 14 I HN 0.563 8.789 8.210 0.071 0.027 0.426 15 G N -4.023 104.833 108.800 0.094 0.000 3.234 15 G HA2 -0.145 3.853 3.960 0.062 0.000 0.221 15 G HA3 -0.145 3.865 3.960 0.082 0.000 0.221 15 G C -0.906 174.097 174.900 0.172 0.000 1.229 15 G CA 0.871 46.028 45.100 0.095 0.000 0.909 15 G HN -0.386 7.935 8.290 0.090 0.023 0.510 16 F N -0.411 119.541 119.950 0.003 0.000 2.495 16 F HA 0.406 5.068 4.527 0.003 -0.133 0.326 16 F C -1.352 174.451 175.800 0.004 0.000 0.815 16 F CA 0.155 58.157 58.000 0.003 0.000 1.045 16 F CB 1.604 40.606 39.000 0.004 0.000 0.946 16 F HN -0.333 7.861 8.300 0.212 0.233 0.683 17 L N -0.089 121.122 121.223 -0.019 0.000 2.013 17 L HA -0.456 3.744 4.340 -0.233 0.000 0.212 17 L C 1.391 178.161 176.870 -0.166 0.000 1.073 17 L CA 3.208 57.979 54.840 -0.114 0.000 0.753 17 L CB 0.477 42.573 42.059 0.062 0.000 0.890 17 L HN 0.361 8.645 8.230 0.284 0.116 0.432 18 Q N -2.955 116.791 119.800 -0.091 0.000 2.178 18 Q HA -0.106 4.186 4.340 -0.080 0.000 0.195 18 Q C 0.437 176.378 176.000 -0.097 0.000 0.960 18 Q CA 1.897 57.654 55.803 -0.077 0.000 0.843 18 Q CB 1.318 30.037 28.738 -0.031 0.000 0.927 18 Q HN 0.014 8.141 8.270 -0.038 0.121 0.487 19 K N -0.427 119.927 120.400 -0.077 0.000 2.521 19 K HA 0.242 4.512 4.320 -0.083 0.000 0.248 19 K C -0.756 175.803 176.600 -0.067 0.000 0.978 19 K CA -1.582 54.666 56.287 -0.065 0.000 0.947 19 K CB 0.013 32.500 32.500 -0.021 0.000 1.165 19 K HN -0.800 7.423 8.250 -0.045 0.000 0.445 20 G N 4.514 113.221 108.800 -0.156 0.000 2.789 20 G HA2 -0.114 3.732 3.960 -0.218 0.000 0.281 20 G HA3 -0.114 3.674 3.960 -0.286 0.000 0.281 20 G C -0.503 174.453 174.900 0.093 0.000 0.708 20 G CA -0.047 44.962 45.100 -0.151 0.000 2.067 20 G HN 0.719 8.903 8.290 -0.177 0.000 0.554 21 G N 3.229 112.125 108.800 0.160 0.000 2.439 21 G HA2 -0.066 3.948 3.960 0.090 0.000 0.212 21 G HA3 -0.066 3.955 3.960 0.102 0.000 0.212 21 G C -1.156 173.844 174.900 0.166 0.000 1.199 21 G CA 0.489 45.667 45.100 0.131 0.000 0.807 21 G HN 0.315 8.666 8.290 0.168 0.040 0.537 22 V N -1.558 118.478 119.914 0.203 0.000 3.174 22 V HA 0.065 4.241 4.120 0.093 0.000 0.280 22 V C -2.094 173.975 176.094 -0.042 0.000 1.554 22 V CA -0.543 61.808 62.300 0.085 0.000 1.016 22 V CB 2.919 34.761 31.823 0.031 0.000 1.197 22 V HN -0.609 7.728 8.190 0.245 0.000 0.453 23 V N 5.830 125.590 119.914 -0.257 0.000 2.353 23 V HA 0.277 4.201 4.120 -0.327 0.000 0.264 23 V C -1.371 174.626 176.094 -0.162 0.000 1.049 23 V CA -2.280 59.812 62.300 -0.346 0.000 0.896 23 V CB 0.013 31.507 31.823 -0.549 0.000 1.025 23 V HN 0.141 8.186 8.190 -0.243 0.000 0.475 24 P HA 0.362 4.754 4.420 -0.047 0.000 0.276 24 P C -1.073 176.193 177.300 -0.056 0.000 1.244 24 P CA -2.002 61.065 63.100 -0.055 0.000 0.801 24 P CB -0.002 31.683 31.700 -0.025 0.000 1.006 25 P HA -0.033 4.362 4.420 -0.041 0.000 0.239 25 P C 0.518 177.804 177.300 -0.024 0.000 1.184 25 P CA 1.686 64.766 63.100 -0.033 0.000 0.760 25 P CB 0.041 31.726 31.700 -0.025 0.000 0.884 26 S N -0.457 115.231 115.700 -0.021 0.000 2.384 26 S HA -0.070 4.395 4.470 -0.008 0.000 0.217 26 S C 1.762 176.356 174.600 -0.010 0.000 1.041 26 S CA 3.841 62.034 58.200 -0.011 0.000 0.948 26 S CB -0.412 62.785 63.200 -0.005 0.000 0.872 26 S HN 0.107 8.261 8.310 -0.026 0.140 0.512 27 c N 3.677 122.269 118.600 -0.014 0.000 2.376 27 c HA -0.302 4.272 4.570 0.006 0.000 0.275 27 c C 1.610 175.689 174.090 -0.017 0.000 1.200 27 c CA 3.103 59.425 56.329 -0.011 0.000 1.756 27 c CB -2.201 40.295 42.510 -0.022 0.000 2.050 27 c HN 0.092 8.312 8.230 -0.017 0.000 0.460 28 c N 1.344 119.922 118.600 -0.037 0.000 2.393 28 c HA -0.464 4.086 4.570 -0.033 0.000 0.276 28 c C 1.941 176.023 174.090 -0.014 0.000 1.215 28 c CA 4.268 60.577 56.329 -0.033 0.000 1.743 28 c CB -1.719 40.764 42.510 -0.045 0.000 2.044 28 c HN -0.124 8.076 8.230 -0.051 0.000 0.464 29 T N 2.919 117.466 114.554 -0.013 0.000 2.684 29 T HA -0.448 3.899 4.350 -0.005 0.000 0.267 29 T C 2.228 176.929 174.700 0.002 0.000 1.036 29 T CA 4.875 66.972 62.100 -0.005 0.000 1.148 29 T CB -0.312 68.552 68.868 -0.006 0.000 0.863 29 T HN -0.557 7.673 8.240 -0.017 0.000 0.436 30 G N 0.803 109.605 108.800 0.003 0.000 2.402 30 G HA2 -0.266 3.699 3.960 0.008 0.000 0.216 30 G HA3 -0.266 3.942 3.960 0.009 -0.243 0.216 30 G C 1.084 175.992 174.900 0.014 0.000 1.162 30 G CA 2.021 47.126 45.100 0.008 0.000 0.777 30 G HN 0.187 8.477 8.290 -0.000 0.000 0.539 31 V N 2.747 122.670 119.914 0.015 0.000 2.261 31 V HA -0.540 3.712 4.120 0.030 -0.114 0.246 31 V C 1.737 177.849 176.094 0.029 0.000 1.047 31 V CA 4.123 66.438 62.300 0.025 0.000 1.015 31 V CB -0.664 31.173 31.823 0.024 0.000 0.642 31 V HN 0.190 8.386 8.190 0.009 0.000 0.446 32 K N -0.894 119.518 120.400 0.019 0.000 2.209 32 K HA -0.420 3.917 4.320 0.028 0.000 0.204 32 K C 2.198 178.812 176.600 0.023 0.000 1.048 32 K CA 3.422 59.721 56.287 0.020 0.000 0.940 32 K CB -0.276 32.229 32.500 0.008 0.000 0.729 32 K HN 0.400 8.656 8.250 0.011 0.000 0.451 33 N N 0.156 118.867 118.700 0.019 0.000 2.062 33 N HA -0.262 4.487 4.740 0.016 0.000 0.191 33 N C 2.024 177.548 175.510 0.023 0.000 1.042 33 N CA 3.503 56.563 53.050 0.017 0.000 0.845 33 N CB -0.011 38.483 38.487 0.011 0.000 1.024 33 N HN -0.172 7.999 8.380 0.015 0.218 0.424 34 I N -1.620 118.965 120.570 0.024 0.000 2.567 34 I HA -0.420 3.759 4.170 0.015 0.000 0.257 34 I C 1.516 177.661 176.117 0.046 0.000 1.184 34 I CA 2.845 64.159 61.300 0.024 0.000 1.451 34 I CB -0.404 37.605 38.000 0.015 0.000 1.089 34 I HN -0.164 8.059 8.210 0.022 0.000 0.441 35 L N -2.069 119.195 121.223 0.069 0.000 2.200 35 L HA -0.137 4.307 4.340 0.175 0.000 0.200 35 L C 1.160 178.088 176.870 0.096 0.000 1.072 35 L CA 2.183 57.096 54.840 0.121 0.000 0.787 35 L CB 0.123 42.256 42.059 0.122 0.000 0.957 35 L HN -0.419 7.695 8.230 0.054 0.149 0.459 36 N N -2.773 115.961 118.700 0.056 0.000 2.508 36 N HA 0.014 4.781 4.740 0.045 0.000 0.186 36 N C 0.895 176.424 175.510 0.031 0.000 1.034 36 N CA 2.208 55.281 53.050 0.039 0.000 0.885 36 N CB 2.008 40.509 38.487 0.023 0.000 1.135 36 N HN 0.153 8.437 8.380 0.047 0.124 0.435 37 S N -1.477 114.238 115.700 0.025 0.000 2.603 37 S HA 0.006 4.486 4.470 0.016 0.000 0.220 37 S C 0.967 175.578 174.600 0.018 0.000 0.967 37 S CA 1.488 59.699 58.200 0.018 0.000 0.920 37 S CB -0.520 62.688 63.200 0.013 0.000 0.773 37 S HN -0.690 7.563 8.310 0.026 0.072 0.529 38 S N 0.523 116.238 115.700 0.025 0.000 2.348 38 S HA -0.213 4.265 4.470 0.014 0.000 0.221 38 S C 0.918 175.529 174.600 0.019 0.000 1.033 38 S CA 2.301 60.513 58.200 0.021 0.000 1.010 38 S CB 0.480 63.696 63.200 0.027 0.000 0.891 38 S HN -0.322 7.931 8.310 0.034 0.077 0.442 39 R N -2.073 118.442 120.500 0.025 0.000 1.364 39 R HA -0.375 3.979 4.340 0.023 0.000 0.054 39 R C -1.824 174.488 176.300 0.020 0.000 0.950 39 R CA 2.218 58.331 56.100 0.021 0.000 1.972 39 R CB -1.733 28.575 30.300 0.014 0.000 0.282 39 R HN -0.084 8.206 8.270 0.033 0.000 0.723 40 T N -4.917 109.646 114.554 0.015 0.000 2.874 40 T HA 0.186 4.544 4.350 0.013 0.000 0.281 40 T C 0.051 174.759 174.700 0.013 0.000 0.994 40 T CA -0.807 61.300 62.100 0.012 0.000 1.015 40 T CB 1.783 70.655 68.868 0.007 0.000 1.028 40 T HN -0.241 7.919 8.240 0.013 0.087 0.523 41 T N 0.094 114.655 114.554 0.011 0.000 2.746 41 T HA -0.327 4.032 4.350 0.016 0.000 0.267 41 T C 1.675 176.376 174.700 0.000 0.000 1.039 41 T CA 3.842 65.948 62.100 0.010 0.000 1.142 41 T CB -0.119 68.754 68.868 0.009 0.000 0.866 41 T HN 0.022 8.268 8.240 0.010 0.000 0.444 42 A N 0.262 123.081 122.820 -0.002 0.000 2.015 42 A HA -0.132 4.181 4.320 -0.011 0.000 0.219 42 A C 1.736 179.312 177.584 -0.013 0.000 1.163 42 A CA 2.592 54.624 52.037 -0.008 0.000 0.646 42 A CB -1.110 17.887 19.000 -0.006 0.000 0.806 42 A HN 0.133 8.283 8.150 0.001 0.000 0.448 43 D N -4.400 115.996 120.400 -0.007 0.000 2.349 43 D HA -0.071 4.561 4.640 -0.014 0.000 0.224 43 D C 0.208 176.498 176.300 -0.017 0.000 1.029 43 D CA 1.860 55.854 54.000 -0.009 0.000 0.879 43 D CB 0.190 40.990 40.800 0.001 0.000 0.906 43 D HN -0.231 7.997 8.370 -0.001 0.142 0.528 44 R N -2.335 118.152 120.500 -0.022 0.000 2.125 44 R HA 0.114 4.420 4.340 -0.058 0.000 0.195 44 R C 1.852 178.094 176.300 -0.096 0.000 1.138 44 R CA 1.921 57.993 56.100 -0.045 0.000 1.123 44 R CB 1.946 32.251 30.300 0.008 0.000 1.049 44 R HN -0.377 7.669 8.270 -0.014 0.215 0.503 45 R N -0.378 120.087 120.500 -0.059 0.000 2.073 45 R HA -0.019 4.413 4.340 -0.092 -0.147 0.229 45 R C 2.157 178.418 176.300 -0.065 0.000 1.120 45 R CA 3.294 59.355 56.100 -0.065 0.000 0.967 45 R CB 0.092 30.372 30.300 -0.032 0.000 0.862 45 R HN 0.262 8.512 8.270 -0.033 0.000 0.436 46 A N -1.507 121.284 122.820 -0.047 0.000 1.968 46 A HA -0.108 4.189 4.320 -0.038 0.000 0.217 46 A C 1.560 179.114 177.584 -0.049 0.000 1.169 46 A CA 2.424 54.437 52.037 -0.040 0.000 0.638 46 A CB -0.589 18.395 19.000 -0.026 0.000 0.812 46 A HN -0.584 7.543 8.150 -0.039 0.000 0.446 47 V N -1.906 117.972 119.914 -0.060 0.000 2.407 47 V HA -0.420 3.674 4.120 -0.044 0.000 0.248 47 V C 0.859 176.901 176.094 -0.086 0.000 1.055 47 V CA 3.927 66.189 62.300 -0.063 0.000 1.049 47 V CB -0.026 31.761 31.823 -0.060 0.000 0.662 47 V HN -0.351 7.784 8.190 -0.061 0.019 0.455 48 c N -0.771 117.752 118.600 -0.129 0.000 2.440 48 c HA -0.223 4.259 4.570 -0.147 0.000 0.278 48 c C 1.559 175.597 174.090 -0.087 0.000 1.295 48 c CA 3.059 59.300 56.329 -0.146 0.000 1.738 48 c CB -2.239 40.137 42.510 -0.223 0.000 1.987 48 c HN -0.434 7.703 8.230 -0.140 0.009 0.492 49 S N -1.666 113.993 115.700 -0.069 0.000 2.547 49 S HA -0.117 4.328 4.470 -0.042 0.000 0.235 49 S C 0.244 174.823 174.600 -0.035 0.000 0.980 49 S CA 2.634 60.807 58.200 -0.045 0.000 0.941 49 S CB -1.058 62.120 63.200 -0.037 0.000 0.763 49 S HN -0.270 7.909 8.310 -0.075 0.086 0.532 50 c N 0.322 118.900 118.600 -0.037 0.000 2.609 50 c HA 0.194 4.751 4.570 -0.021 0.000 0.305 50 c C 1.310 175.386 174.090 -0.024 0.000 1.319 50 c CA 0.031 56.344 56.329 -0.026 0.000 1.793 50 c CB -0.055 42.442 42.510 -0.023 0.000 2.260 50 c HN -0.533 7.477 8.230 -0.048 0.191 0.535 51 L N 2.216 123.419 121.223 -0.034 0.000 2.127 51 L HA -0.409 3.921 4.340 -0.017 0.000 0.211 51 L C 1.366 178.225 176.870 -0.019 0.000 1.089 51 L CA 3.473 58.297 54.840 -0.027 0.000 0.757 51 L CB -0.073 41.960 42.059 -0.043 0.000 0.899 51 L HN 0.064 8.178 8.230 -0.047 0.088 0.434 52 K N -1.771 118.615 120.400 -0.023 0.000 2.032 52 K HA -0.471 3.841 4.320 -0.014 0.000 0.209 52 K C 1.956 178.550 176.600 -0.010 0.000 1.048 52 K CA 3.620 59.898 56.287 -0.016 0.000 0.927 52 K CB -0.500 31.989 32.500 -0.019 0.000 0.712 52 K HN -0.379 7.825 8.250 -0.031 0.028 0.441 53 A N -2.731 120.082 122.820 -0.010 0.000 2.081 53 A HA 0.049 4.365 4.320 -0.006 0.000 0.214 53 A C 1.837 179.419 177.584 -0.004 0.000 1.158 53 A CA 1.798 53.831 52.037 -0.007 0.000 0.724 53 A CB -0.674 18.322 19.000 -0.007 0.000 0.826 53 A HN -0.617 7.525 8.150 -0.013 0.000 0.463 54 A N -0.863 121.954 122.820 -0.005 0.000 1.897 54 A HA -0.222 4.098 4.320 0.000 0.000 0.215 54 A C 1.805 179.391 177.584 0.003 0.000 1.181 54 A CA 2.508 54.545 52.037 -0.000 0.000 0.620 54 A CB -0.154 18.846 19.000 -0.000 0.000 0.821 54 A HN -0.151 7.994 8.150 -0.008 0.000 0.443 55 A N -2.739 120.082 122.820 0.002 0.000 2.238 55 A HA 0.132 4.457 4.320 0.008 0.000 0.208 55 A C 0.596 178.181 177.584 0.002 0.000 1.177 55 A CA 1.179 53.220 52.037 0.005 0.000 0.804 55 A CB -0.245 18.759 19.000 0.008 0.000 0.823 55 A HN 0.248 8.281 8.150 -0.001 0.116 0.482 56 G N -3.666 105.134 108.800 -0.001 0.000 3.020 56 G HA2 0.122 4.080 3.960 -0.002 0.000 0.217 56 G HA3 0.122 4.140 3.960 -0.003 -0.061 0.217 56 G C 0.051 174.950 174.900 -0.002 0.000 1.144 56 G CA -0.581 44.517 45.100 -0.002 0.000 0.760 56 G HN -0.179 7.968 8.290 -0.001 0.142 0.548 57 A N 0.492 123.311 122.820 -0.001 0.000 2.238 57 A HA 0.113 4.432 4.320 -0.002 0.000 0.208 57 A C 0.009 177.592 177.584 -0.002 0.000 1.177 57 A CA 0.193 52.230 52.037 -0.001 0.000 0.804 57 A CB 0.167 19.167 19.000 0.001 0.000 0.823 57 A HN -0.607 7.370 8.150 -0.000 0.173 0.482 58 V N -4.121 115.792 119.914 -0.002 0.000 2.450 58 V HA -0.274 3.843 4.120 -0.005 0.000 0.264 58 V C -1.222 174.867 176.094 -0.008 0.000 0.996 58 V CA 0.566 62.862 62.300 -0.005 0.000 1.138 58 V CB -2.274 29.545 31.823 -0.007 0.000 1.051 58 V HN -0.579 7.511 8.190 -0.002 0.099 0.470 59 R N 8.828 129.324 120.500 -0.008 0.000 2.247 59 R HA 0.122 4.457 4.340 -0.009 0.000 0.329 59 R C 0.235 176.527 176.300 -0.013 0.000 1.014 59 R CA -0.583 55.511 56.100 -0.009 0.000 0.907 59 R CB -0.079 30.217 30.300 -0.006 0.000 1.146 59 R HN -0.135 8.131 8.270 -0.007 0.000 0.499 60 G N 3.748 112.538 108.800 -0.016 0.000 2.182 60 G HA2 -0.388 3.559 3.960 -0.021 0.000 0.248 60 G HA3 -0.388 3.560 3.960 -0.020 0.000 0.248 60 G C -0.676 174.206 174.900 -0.031 0.000 1.042 60 G CA -0.013 45.074 45.100 -0.021 0.000 0.775 60 G HN 0.514 8.795 8.290 -0.015 0.000 0.501 61 I N -1.377 119.175 120.570 -0.031 0.000 3.276 61 I HA -0.066 4.075 4.170 -0.049 0.000 0.306 61 I C -1.342 174.741 176.117 -0.057 0.000 1.060 61 I CA -0.791 60.484 61.300 -0.042 0.000 1.133 61 I CB 1.364 39.346 38.000 -0.029 0.000 1.473 61 I HN -0.477 7.719 8.210 -0.024 0.000 0.649 62 N N 2.862 121.514 118.700 -0.080 0.000 2.491 62 N HA 0.441 5.141 4.740 -0.067 0.000 0.274 62 N C -1.803 173.664 175.510 -0.071 0.000 1.023 62 N CA -2.313 50.684 53.050 -0.090 0.000 0.902 62 N CB 0.867 39.267 38.487 -0.145 0.000 1.267 62 N HN -0.339 7.989 8.380 -0.087 0.000 0.503 63 P HA -0.105 4.307 4.420 -0.014 0.000 0.219 63 P C 0.408 177.698 177.300 -0.016 0.000 1.150 63 P CA 1.816 64.903 63.100 -0.021 0.000 0.814 63 P CB 0.148 31.840 31.700 -0.014 0.000 0.787 64 N N -4.453 114.230 118.700 -0.029 0.000 2.289 64 N HA -0.252 4.489 4.740 0.002 0.000 0.184 64 N C 1.512 177.020 175.510 -0.003 0.000 1.016 64 N CA 2.694 55.735 53.050 -0.016 0.000 0.872 64 N CB -0.929 37.543 38.487 -0.026 0.000 0.973 64 N HN 0.430 8.764 8.380 -0.041 0.022 0.433 65 N N 0.260 118.929 118.700 -0.052 0.000 2.446 65 N HA -0.022 4.765 4.740 0.078 0.000 0.179 65 N C 0.616 176.187 175.510 0.102 0.000 1.054 65 N CA 1.620 54.656 53.050 -0.023 0.000 0.905 65 N CB -0.176 38.099 38.487 -0.353 0.000 0.973 65 N HN -0.352 7.833 8.380 -0.089 0.142 0.448 66 A N -0.077 122.773 122.820 0.049 0.000 1.930 66 A HA -0.140 4.227 4.320 0.079 0.000 0.217 66 A C 1.541 179.170 177.584 0.075 0.000 1.175 66 A CA 2.861 54.936 52.037 0.063 0.000 0.627 66 A CB -0.389 18.632 19.000 0.034 0.000 0.815 66 A HN -0.387 7.590 8.150 0.013 0.181 0.443 67 E N -1.873 118.367 120.200 0.067 0.000 2.318 67 E HA -0.117 4.269 4.350 0.060 0.000 0.193 67 E C 1.377 178.024 176.600 0.078 0.000 0.998 67 E CA 0.998 57.436 56.400 0.063 0.000 0.859 67 E CB -0.096 29.631 29.700 0.046 0.000 0.812 67 E HN -0.413 7.981 8.360 0.055 0.000 0.492 68 A N -0.174 122.716 122.820 0.117 0.000 2.016 68 A HA -0.113 4.266 4.320 0.100 0.000 0.217 68 A C 1.487 179.150 177.584 0.131 0.000 1.162 68 A CA 2.332 54.457 52.037 0.147 0.000 0.662 68 A CB -0.687 18.471 19.000 0.263 0.000 0.812 68 A HN -0.643 7.452 8.150 0.122 0.128 0.450 69 L N 0.240 121.560 121.223 0.162 0.000 1.978 69 L HA -0.270 4.140 4.340 0.118 0.000 0.218 69 L C -1.135 175.764 176.870 0.048 0.000 1.075 69 L CA 5.385 60.296 54.840 0.117 0.000 0.767 69 L CB -1.860 40.275 42.059 0.128 0.000 0.890 69 L HN -0.154 8.052 8.230 0.177 0.130 0.434 70 P HA -0.139 4.300 4.420 0.031 0.000 0.219 70 P C 1.518 178.826 177.300 0.014 0.000 1.150 70 P CA 1.955 65.076 63.100 0.034 0.000 0.814 70 P CB -0.720 31.008 31.700 0.046 0.000 0.787 71 G N -1.241 107.570 108.800 0.018 0.000 2.408 71 G HA2 -0.311 3.650 3.960 0.002 0.000 0.217 71 G HA3 -0.311 3.657 3.960 0.015 0.000 0.217 71 G C 1.445 176.336 174.900 -0.015 0.000 1.150 71 G CA 1.785 46.888 45.100 0.006 0.000 0.776 71 G HN -0.451 7.754 8.290 0.034 0.105 0.542 72 K N -0.785 119.594 120.400 -0.035 0.000 2.217 72 K HA -0.077 4.203 4.320 -0.066 0.000 0.202 72 K C 1.418 177.977 176.600 -0.068 0.000 1.051 72 K CA 1.459 57.699 56.287 -0.078 0.000 0.952 72 K CB -0.468 31.928 32.500 -0.173 0.000 0.736 72 K HN -0.057 8.179 8.250 -0.024 0.000 0.453 73 c N -1.746 116.825 118.600 -0.048 0.000 2.512 73 c HA 0.032 4.574 4.570 -0.046 0.000 0.276 73 c C -0.218 173.857 174.090 -0.024 0.000 1.368 73 c CA -0.338 55.969 56.329 -0.036 0.000 1.755 73 c CB 0.490 42.986 42.510 -0.024 0.000 2.008 73 c HN -0.535 7.651 8.230 -0.037 0.022 0.511 74 G N 0.007 108.796 108.800 -0.019 0.000 2.288 74 G HA2 -0.282 3.669 3.960 -0.015 0.000 0.205 74 G HA3 -0.282 3.668 3.960 -0.016 0.000 0.205 74 G C -0.658 174.235 174.900 -0.011 0.000 1.071 74 G CA 0.077 45.168 45.100 -0.015 0.000 0.788 74 G HN -0.458 7.730 8.290 -0.018 0.092 0.491 75 V N -5.049 114.861 119.914 -0.007 0.000 2.380 75 V HA 0.269 4.381 4.120 -0.012 0.000 0.268 75 V C -1.347 174.739 176.094 -0.013 0.000 1.008 75 V CA -1.807 60.489 62.300 -0.006 0.000 0.823 75 V CB 0.350 32.179 31.823 0.009 0.000 1.053 75 V HN -0.343 7.844 8.190 -0.005 0.000 0.446 76 N N 6.174 124.857 118.700 -0.027 0.000 2.549 76 N HA -0.028 4.695 4.740 -0.028 0.000 0.267 76 N C -0.305 175.156 175.510 -0.083 0.000 1.182 76 N CA -0.147 52.879 53.050 -0.040 0.000 1.019 76 N CB -0.277 38.189 38.487 -0.035 0.000 1.380 76 N HN 0.225 8.589 8.380 -0.026 0.000 0.505 77 I N 1.895 122.400 120.570 -0.108 0.000 2.662 77 I HA 0.376 4.377 4.170 -0.282 0.000 0.291 77 I C -1.527 174.401 176.117 -0.316 0.000 1.046 77 I CA -2.792 58.346 61.300 -0.270 0.000 1.361 77 I CB -0.612 37.207 38.000 -0.301 0.000 1.429 77 I HN -0.568 7.607 8.210 -0.058 0.000 0.558 78 P HA -0.059 4.256 4.420 -0.174 0.000 0.213 78 P C -0.881 176.296 177.300 -0.205 0.000 1.170 78 P CA 1.030 63.949 63.100 -0.302 0.000 0.893 78 P CB 0.349 31.873 31.700 -0.293 0.000 0.784 79 Y N -5.623 114.680 120.300 0.005 0.000 2.335 79 Y HA -0.127 4.426 4.550 0.005 0.000 0.348 79 Y C -0.279 175.625 175.900 0.007 0.000 1.280 79 Y CA -1.587 56.516 58.100 0.005 0.000 1.504 79 Y CB -0.064 38.399 38.460 0.005 0.000 1.366 79 Y HN -0.493 7.166 8.280 -1.036 0.000 0.621 80 K N -1.350 119.210 120.400 0.267 0.000 2.279 80 K HA 0.286 4.703 4.320 0.162 0.000 0.238 80 K C -0.352 176.333 176.600 0.142 0.000 1.084 80 K CA -2.648 53.739 56.287 0.167 0.000 0.885 80 K CB 2.849 35.404 32.500 0.090 0.000 1.319 80 K HN -0.179 8.214 8.250 0.239 0.000 0.494 81 I N -1.265 119.361 120.570 0.095 0.000 3.680 81 I HA 0.019 4.226 4.170 0.061 0.000 0.306 81 I C -0.010 176.131 176.117 0.041 0.000 1.260 81 I CA -1.298 60.041 61.300 0.065 0.000 1.201 81 I CB -1.248 36.789 38.000 0.062 0.000 1.009 81 I HN 0.198 8.459 8.210 0.085 0.000 0.467 82 S N -0.486 115.240 115.700 0.043 0.000 2.549 82 S HA -0.053 4.432 4.470 0.024 0.000 0.283 82 S C 1.447 176.056 174.600 0.015 0.000 1.320 82 S CA 0.368 58.585 58.200 0.028 0.000 1.058 82 S CB 1.274 64.493 63.200 0.031 0.000 0.882 82 S HN -0.630 7.590 8.310 0.059 0.126 0.498 83 T N 3.890 118.449 114.554 0.009 0.000 3.007 83 T HA -0.205 4.143 4.350 -0.003 0.000 0.270 83 T C 0.241 174.939 174.700 -0.002 0.000 1.107 83 T CA 1.825 63.925 62.100 0.000 0.000 1.118 83 T CB -0.191 68.677 68.868 0.000 0.000 0.889 83 T HN 0.312 8.559 8.240 0.010 0.000 0.506 84 S N 0.205 115.907 115.700 0.003 0.000 2.617 84 S HA 0.351 4.820 4.470 -0.003 0.000 0.237 84 S C -0.731 173.874 174.600 0.010 0.000 1.142 84 S CA -0.391 57.810 58.200 0.003 0.000 1.167 84 S CB 0.104 63.306 63.200 0.004 0.000 1.068 84 S HN -0.652 7.606 8.310 0.008 0.057 0.470 85 T N 2.424 116.985 114.554 0.012 0.000 3.194 85 T HA -0.086 4.286 4.350 0.036 0.000 0.251 85 T C -0.940 173.777 174.700 0.028 0.000 1.132 85 T CA 0.025 62.144 62.100 0.032 0.000 1.028 85 T CB 0.185 69.087 68.868 0.057 0.000 0.976 85 T HN -0.542 7.700 8.240 0.004 0.000 0.535 86 N N -1.627 117.077 118.700 0.007 0.000 2.695 86 N HA -0.142 4.595 4.740 -0.004 0.000 0.281 86 N C -1.511 173.993 175.510 -0.010 0.000 1.648 86 N CA 0.722 53.774 53.050 0.003 0.000 1.250 86 N CB 0.027 38.524 38.487 0.016 0.000 0.876 86 N HN -0.476 7.800 8.380 0.001 0.104 0.473 87 c N 0.732 119.313 118.600 -0.031 0.000 2.906 87 c HA 0.091 4.602 4.570 -0.099 0.000 0.274 87 c C -0.417 173.648 174.090 -0.042 0.000 1.257 87 c CA 0.588 56.878 56.329 -0.065 0.000 1.695 87 c CB 0.680 43.143 42.510 -0.079 0.000 1.958 87 c HN 0.456 8.671 8.230 -0.025 0.000 0.619 88 N N -0.734 117.956 118.700 -0.017 0.000 2.432 88 N HA -0.129 4.603 4.740 -0.013 0.000 0.174 88 N C 0.712 176.227 175.510 0.008 0.000 1.037 88 N CA 1.638 54.684 53.050 -0.007 0.000 0.892 88 N CB -0.660 37.824 38.487 -0.005 0.000 1.049 88 N HN -0.221 8.103 8.380 -0.011 0.050 0.442 89 S N 0.602 116.312 115.700 0.017 0.000 2.634 89 S HA 0.154 4.639 4.470 0.024 0.000 0.221 89 S C 0.945 175.576 174.600 0.052 0.000 0.952 89 S CA -0.674 57.543 58.200 0.029 0.000 0.930 89 S CB -0.492 62.724 63.200 0.026 0.000 0.780 89 S HN -0.335 8.232 8.310 0.014 -0.248 0.498 90 I N -6.180 114.429 120.570 0.065 0.000 2.716 90 I HA 0.009 4.275 4.170 0.160 0.000 0.259 90 I C -0.771 175.412 176.117 0.110 0.000 1.172 90 I CA 0.264 61.644 61.300 0.132 0.000 1.478 90 I CB 0.060 38.160 38.000 0.166 0.000 1.104 90 I HN -0.363 7.777 8.210 0.038 0.093 0.439 91 N N 0.000 118.738 118.700 0.063 0.000 1.763 91 N HA 0.000 4.760 4.740 0.033 0.000 0.220 91 N CA 0.000 53.079 53.050 0.048 0.000 0.885 91 N CB 0.000 38.513 38.487 0.044 0.000 1.341 91 N HN 0.000 8.370 8.380 0.045 0.038 0.667