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 2opu_1_A DATA FIRST_RESID 5 DATA SEQUENCE ISSQLGPIHP PPRTSMTEEY RVPDGMVGLI IGRGGEQINK IQQDSGCKVQ DATA SEQUENCE ISPDSGGLPE RSVSLTGAPE SVQKAKMMLD DIVSRGRGG 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 5 I HA 0.000 4.160 4.170 -0.016 0.000 0.288 5 I C 0.000 176.107 176.117 -0.016 0.000 1.063 5 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 5 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 6 S N 2.917 118.602 115.700 -0.025 0.000 2.570 6 S HA 0.408 4.862 4.470 -0.026 0.000 0.270 6 S C 0.341 174.910 174.600 -0.051 0.000 1.149 6 S CA -0.397 57.783 58.200 -0.034 0.000 0.837 6 S CB 3.178 66.357 63.200 -0.035 0.000 1.124 6 S HN -0.106 8.188 8.310 -0.027 0.000 0.465 7 S N 1.313 116.970 115.700 -0.070 0.000 1.906 7 S HA -0.558 4.007 4.470 -0.147 -0.184 0.229 7 S C 0.103 174.663 174.600 -0.067 0.000 1.003 7 S CA 2.483 60.621 58.200 -0.104 0.000 1.559 7 S CB -0.493 62.634 63.200 -0.122 0.000 2.023 7 S HN 0.622 8.895 8.310 -0.062 0.000 0.555 8 Q N -3.244 116.529 119.800 -0.046 0.000 2.117 8 Q HA -0.497 3.827 4.340 -0.028 0.000 0.177 8 Q C 0.809 176.786 176.000 -0.038 0.000 2.920 8 Q CA 2.707 58.491 55.803 -0.032 0.000 0.193 8 Q CB -0.889 27.837 28.738 -0.019 0.000 0.212 8 Q HN 0.137 8.235 8.270 -0.044 0.145 0.373 9 L N -3.918 117.280 121.223 -0.042 0.000 3.982 9 L HA -0.476 3.842 4.340 -0.044 -0.004 0.053 9 L C -0.972 175.869 176.870 -0.048 0.000 4.145 9 L CA 2.103 56.916 54.840 -0.046 0.000 0.834 9 L CB -0.566 41.461 42.059 -0.053 0.000 3.418 9 L HN 0.496 8.640 8.230 -0.041 0.061 0.928 10 G N -5.086 103.681 108.800 -0.056 0.000 2.145 10 G HA2 0.022 3.954 3.960 -0.047 0.000 0.174 10 G HA3 0.022 4.008 3.960 -0.073 -0.070 0.174 10 G C -2.910 171.934 174.900 -0.094 0.000 1.726 10 G CA -0.814 44.246 45.100 -0.066 0.000 1.080 10 G HN -0.656 7.602 8.290 -0.054 0.000 0.606 11 P HA 0.012 4.395 4.420 -0.061 0.000 0.229 11 P C -0.888 176.385 177.300 -0.044 0.000 1.160 11 P CA 0.190 63.260 63.100 -0.051 0.000 0.777 11 P CB 0.571 32.261 31.700 -0.017 0.000 0.814 12 I N -2.086 118.457 120.570 -0.046 0.000 2.498 12 I HA 0.056 4.271 4.170 0.075 0.000 0.301 12 I C -0.223 175.864 176.117 -0.051 0.000 0.984 12 I CA -1.780 59.523 61.300 0.005 0.000 1.204 12 I CB 2.298 40.309 38.000 0.019 0.000 1.362 12 I HN -0.614 7.511 8.210 -0.052 0.055 0.471 13 H N 5.972 125.042 119.070 0.001 0.000 2.562 13 H HA 0.163 4.720 4.556 0.002 0.000 0.267 13 H C -1.850 173.479 175.328 0.002 0.000 0.959 13 H CA 0.316 56.365 56.048 0.001 0.000 1.204 13 H CB -0.999 28.764 29.762 0.001 0.000 1.430 13 H HN 0.250 8.673 8.280 0.239 0.000 0.545 14 P HA -0.078 4.374 4.420 0.053 0.000 0.272 14 P C -2.211 175.108 177.300 0.032 0.000 1.210 14 P CA -0.666 62.465 63.100 0.052 0.000 0.789 14 P CB -0.753 30.968 31.700 0.035 0.000 0.849 15 P HA -0.043 4.388 4.420 0.019 0.000 0.271 15 P C -0.814 176.490 177.300 0.008 0.000 1.212 15 P CA -0.468 62.642 63.100 0.016 0.000 0.788 15 P CB -0.523 31.186 31.700 0.014 0.000 0.865 16 P HA -0.139 4.350 4.420 -0.005 -0.072 0.236 16 P C 0.733 178.035 177.300 0.003 0.000 1.172 16 P CA 1.565 64.666 63.100 0.001 0.000 0.759 16 P CB -0.005 31.698 31.700 0.005 0.000 0.843 17 R N -4.514 115.988 120.500 0.004 0.000 2.249 17 R HA -0.211 4.132 4.340 0.006 0.000 0.230 17 R C 0.727 177.029 176.300 0.003 0.000 1.121 17 R CA 2.361 58.464 56.100 0.005 0.000 0.997 17 R CB -0.526 29.778 30.300 0.006 0.000 0.867 17 R HN 0.158 8.320 8.270 0.006 0.111 0.465 18 T N -3.074 111.480 114.554 -0.001 0.000 3.177 18 T HA 0.221 4.569 4.350 -0.003 0.000 0.267 18 T C 0.312 175.001 174.700 -0.018 0.000 0.858 18 T CA 0.742 62.838 62.100 -0.006 0.000 0.846 18 T CB 0.808 69.675 68.868 -0.003 0.000 1.256 18 T HN -0.319 7.871 8.240 -0.001 0.049 0.601 19 S N 4.197 119.883 115.700 -0.023 0.000 2.603 19 S HA 0.012 4.440 4.470 -0.069 0.000 0.220 19 S C -0.085 174.491 174.600 -0.040 0.000 0.967 19 S CA 1.577 59.748 58.200 -0.049 0.000 0.920 19 S CB -0.278 62.889 63.200 -0.055 0.000 0.773 19 S HN -0.349 7.953 8.310 -0.013 0.000 0.529 20 M N -0.005 119.584 119.600 -0.018 0.000 3.002 20 M HA 0.164 4.636 4.480 -0.013 0.000 0.398 20 M C -1.223 175.081 176.300 0.005 0.000 1.366 20 M CA -1.127 54.169 55.300 -0.006 0.000 0.824 20 M CB 0.839 33.441 32.600 0.003 0.000 1.414 20 M HN -0.822 7.383 8.290 -0.013 0.078 0.501 21 T N 4.901 119.454 114.554 -0.002 0.000 2.738 21 T HA 0.040 4.692 4.350 0.017 -0.291 0.293 21 T C -1.455 173.251 174.700 0.010 0.000 0.913 21 T CA 1.295 63.400 62.100 0.007 0.000 1.103 21 T CB 0.365 69.233 68.868 -0.001 0.000 0.880 21 T HN -0.429 7.802 8.240 -0.014 0.000 0.526 22 E N 7.830 128.054 120.200 0.039 0.000 2.129 22 E HA 0.529 5.110 4.350 -0.008 -0.236 0.268 22 E C -1.909 174.734 176.600 0.072 0.000 0.900 22 E CA -2.017 54.411 56.400 0.047 0.000 0.755 22 E CB 3.098 32.873 29.700 0.125 0.000 1.117 22 E HN 0.191 8.473 8.360 0.054 0.111 0.410 23 E N 8.875 129.082 120.200 0.012 0.000 2.014 23 E HA 0.241 4.801 4.350 0.077 -0.163 0.275 23 E C -1.153 175.454 176.600 0.012 0.000 0.997 23 E CA -1.216 55.203 56.400 0.032 0.000 0.804 23 E CB 1.266 30.970 29.700 0.005 0.000 1.090 23 E HN 0.424 8.595 8.360 -0.032 0.170 0.401 24 Y N 7.404 127.701 120.300 -0.006 0.000 2.383 24 Y HA 0.107 4.653 4.550 -0.005 0.000 0.344 24 Y C -0.812 175.085 175.900 -0.004 0.000 0.986 24 Y CA 0.193 58.290 58.100 -0.005 0.000 1.175 24 Y CB 1.580 40.037 38.460 -0.005 0.000 1.152 24 Y HN 0.997 9.308 8.280 0.242 0.114 0.511 25 R N 7.156 127.697 120.500 0.068 0.000 2.325 25 R HA 0.112 4.604 4.340 0.058 -0.117 0.323 25 R C -0.969 175.394 176.300 0.105 0.000 1.177 25 R CA -0.127 56.009 56.100 0.059 0.000 1.018 25 R CB -0.979 29.323 30.300 0.002 0.000 1.070 25 R HN 0.443 8.674 8.270 -0.065 0.000 0.495 26 V N 4.354 124.332 119.914 0.107 0.000 2.487 26 V HA 0.544 4.727 4.120 0.104 0.000 0.298 26 V C -3.161 172.963 176.094 0.050 0.000 1.028 26 V CA -4.344 58.011 62.300 0.093 0.000 0.860 26 V CB 3.893 35.769 31.823 0.088 0.000 0.991 26 V HN 0.622 8.867 8.190 0.091 0.000 0.427 27 P HA -0.045 4.388 4.420 0.022 0.000 0.264 27 P C -0.520 176.791 177.300 0.018 0.000 1.183 27 P CA 0.282 63.396 63.100 0.024 0.000 0.763 27 P CB 0.464 32.176 31.700 0.021 0.000 0.807 28 D N 2.302 122.710 120.400 0.014 0.000 2.178 28 D HA -0.326 4.321 4.640 0.011 0.000 0.201 28 D C 2.107 178.411 176.300 0.006 0.000 0.980 28 D CA 3.588 57.594 54.000 0.010 0.000 0.842 28 D CB -0.356 40.449 40.800 0.008 0.000 0.948 28 D HN 0.321 8.699 8.370 0.014 0.000 0.472 29 G N -1.603 107.200 108.800 0.006 0.000 2.421 29 G HA2 -0.197 3.765 3.960 0.002 0.000 0.217 29 G HA3 -0.197 3.766 3.960 0.004 0.000 0.217 29 G C 1.190 176.091 174.900 0.002 0.000 1.143 29 G CA 1.497 46.599 45.100 0.004 0.000 0.784 29 G HN 0.266 8.545 8.290 0.008 0.016 0.541 30 M N 0.558 120.160 119.600 0.004 0.000 2.492 30 M HA -0.071 4.408 4.480 -0.001 0.000 0.262 30 M C 1.939 178.236 176.300 -0.005 0.000 1.090 30 M CA 0.297 55.597 55.300 0.001 0.000 1.110 30 M CB -0.878 31.727 32.600 0.008 0.000 1.407 30 M HN -0.403 7.755 8.290 0.008 0.136 0.470 31 V N 0.402 120.315 119.914 -0.002 0.000 2.488 31 V HA -0.397 3.714 4.120 -0.015 0.000 0.246 31 V C 1.558 177.647 176.094 -0.009 0.000 1.046 31 V CA 4.044 66.340 62.300 -0.007 0.000 1.053 31 V CB -0.613 31.210 31.823 -0.001 0.000 0.679 31 V HN -0.141 7.902 8.190 0.003 0.149 0.458 32 G N -1.236 107.560 108.800 -0.005 0.000 2.462 32 G HA2 -0.268 3.688 3.960 -0.006 0.000 0.220 32 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.220 32 G C 0.265 175.160 174.900 -0.009 0.000 1.121 32 G CA 2.081 47.177 45.100 -0.006 0.000 0.758 32 G HN -0.570 7.632 8.290 -0.003 0.086 0.559 33 L N -2.124 119.093 121.223 -0.010 0.000 2.307 33 L HA -0.028 4.305 4.340 -0.011 0.000 0.211 33 L C 1.533 178.392 176.870 -0.019 0.000 1.099 33 L CA 0.938 55.771 54.840 -0.012 0.000 0.816 33 L CB 0.207 42.260 42.059 -0.010 0.000 0.952 33 L HN -0.811 7.278 8.230 -0.008 0.136 0.455 34 I N -1.277 119.278 120.570 -0.025 0.000 2.493 34 I HA -0.376 3.770 4.170 -0.041 0.000 0.254 34 I C 0.496 176.593 176.117 -0.032 0.000 1.160 34 I CA 1.972 63.250 61.300 -0.037 0.000 1.445 34 I CB 0.565 38.535 38.000 -0.051 0.000 1.086 34 I HN -0.339 7.656 8.210 -0.021 0.202 0.433 35 I N -8.249 112.307 120.570 -0.024 0.000 3.059 35 I HA 0.009 4.165 4.170 -0.022 0.000 0.270 35 I C 1.304 177.411 176.117 -0.017 0.000 1.238 35 I CA 0.312 61.600 61.300 -0.020 0.000 1.478 35 I CB 0.082 38.073 38.000 -0.015 0.000 1.097 35 I HN -0.732 7.447 8.210 -0.021 0.019 0.455 36 G N 1.914 110.704 108.800 -0.016 0.000 4.011 36 G HA2 -0.516 3.489 3.960 -0.013 0.000 0.348 36 G HA3 -0.516 3.694 3.960 -0.015 -0.259 0.348 36 G C 0.519 175.413 174.900 -0.010 0.000 1.310 36 G CA 1.738 46.830 45.100 -0.014 0.000 1.056 36 G HN 0.167 8.329 8.290 -0.017 0.118 0.728 37 R N 4.068 124.562 120.500 -0.010 0.000 2.346 37 R HA -0.038 4.298 4.340 -0.007 0.000 0.199 37 R C 0.291 176.587 176.300 -0.007 0.000 1.015 37 R CA 0.057 56.152 56.100 -0.008 0.000 1.058 37 R CB -0.392 29.903 30.300 -0.008 0.000 0.921 37 R HN -0.182 8.082 8.270 -0.011 0.000 0.475 38 G N -3.534 105.261 108.800 -0.008 0.000 2.168 38 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.197 38 G HA3 -0.236 3.720 3.960 -0.006 0.000 0.197 38 G C -0.491 174.405 174.900 -0.008 0.000 0.997 38 G CA -0.601 44.495 45.100 -0.007 0.000 0.658 38 G HN -0.576 7.487 8.290 -0.009 0.222 0.513 39 G N -1.281 107.513 108.800 -0.009 0.000 3.505 39 G HA2 -0.283 3.670 3.960 -0.011 0.000 0.210 39 G HA3 -0.283 3.672 3.960 -0.008 0.000 0.210 39 G C -0.261 174.632 174.900 -0.011 0.000 1.047 39 G CA 0.960 46.054 45.100 -0.010 0.000 0.884 39 G HN -0.434 7.850 8.290 -0.010 0.000 0.434 40 E N 2.714 122.908 120.200 -0.010 0.000 2.204 40 E HA -0.364 3.980 4.350 -0.009 0.000 0.195 40 E C 1.008 177.600 176.600 -0.012 0.000 0.990 40 E CA 2.357 58.751 56.400 -0.010 0.000 0.821 40 E CB -0.308 29.387 29.700 -0.008 0.000 0.750 40 E HN 0.190 8.545 8.360 -0.009 0.000 0.477 41 Q N -0.614 119.177 119.800 -0.014 0.000 2.020 41 Q HA -0.303 4.028 4.340 -0.015 0.000 0.202 41 Q C 2.269 178.256 176.000 -0.021 0.000 0.982 41 Q CA 3.337 59.130 55.803 -0.017 0.000 0.838 41 Q CB -0.240 28.487 28.738 -0.019 0.000 0.899 41 Q HN -0.643 7.586 8.270 -0.014 0.032 0.423 42 I N -1.360 119.196 120.570 -0.024 0.000 2.286 42 I HA -0.393 3.756 4.170 -0.035 0.000 0.248 42 I C 1.384 177.488 176.117 -0.023 0.000 1.115 42 I CA 1.810 63.093 61.300 -0.029 0.000 1.392 42 I CB -0.247 37.733 38.000 -0.032 0.000 1.065 42 I HN -0.518 7.679 8.210 -0.022 0.000 0.418 43 N N -0.021 118.668 118.700 -0.017 0.000 2.120 43 N HA -0.381 4.351 4.740 -0.013 0.000 0.188 43 N C 1.965 177.467 175.510 -0.013 0.000 1.024 43 N CA 3.236 56.278 53.050 -0.013 0.000 0.852 43 N CB -0.213 38.268 38.487 -0.010 0.000 1.003 43 N HN -0.651 7.709 8.380 -0.016 0.010 0.424 44 K N -0.314 120.078 120.400 -0.013 0.000 2.020 44 K HA -0.395 3.919 4.320 -0.010 0.000 0.212 44 K C 2.334 178.926 176.600 -0.014 0.000 1.050 44 K CA 3.703 59.983 56.287 -0.012 0.000 0.929 44 K CB -0.135 32.357 32.500 -0.012 0.000 0.714 44 K HN 0.002 8.244 8.250 -0.014 0.000 0.443 45 I N -1.455 119.105 120.570 -0.018 0.000 2.286 45 I HA -0.418 3.742 4.170 -0.017 0.000 0.245 45 I C 2.205 178.310 176.117 -0.019 0.000 1.104 45 I CA 3.014 64.302 61.300 -0.020 0.000 1.397 45 I CB -0.122 37.861 38.000 -0.027 0.000 1.072 45 I HN -0.385 7.813 8.210 -0.020 0.000 0.417 46 Q N 0.515 120.304 119.800 -0.019 0.000 2.230 46 Q HA -0.177 4.153 4.340 -0.017 0.000 0.202 46 Q C 2.453 178.447 176.000 -0.011 0.000 0.963 46 Q CA 2.234 58.027 55.803 -0.016 0.000 0.866 46 Q CB -0.601 28.127 28.738 -0.017 0.000 0.931 46 Q HN 0.493 8.751 8.270 -0.021 0.000 0.452 47 Q N -0.558 119.236 119.800 -0.010 0.000 2.212 47 Q HA -0.194 4.142 4.340 -0.006 0.000 0.199 47 Q C 1.761 177.757 176.000 -0.007 0.000 0.950 47 Q CA 2.092 57.891 55.803 -0.007 0.000 0.863 47 Q CB -0.115 28.619 28.738 -0.007 0.000 0.944 47 Q HN -0.117 8.128 8.270 -0.012 0.018 0.465 48 D N -0.816 119.579 120.400 -0.008 0.000 2.103 48 D HA -0.169 4.467 4.640 -0.006 0.000 0.199 48 D C 1.951 178.247 176.300 -0.006 0.000 0.978 48 D CA 2.545 56.541 54.000 -0.007 0.000 0.829 48 D CB 0.405 41.200 40.800 -0.008 0.000 0.981 48 D HN -0.252 8.027 8.370 -0.010 0.085 0.464 49 S N -2.241 113.454 115.700 -0.008 0.000 2.383 49 S HA -0.185 4.282 4.470 -0.005 0.000 0.227 49 S C 1.553 176.151 174.600 -0.004 0.000 1.026 49 S CA 1.511 59.707 58.200 -0.006 0.000 0.981 49 S CB 1.528 64.724 63.200 -0.008 0.000 0.818 49 S HN 0.048 8.352 8.310 -0.010 0.000 0.472 50 G N 2.084 110.882 108.800 -0.004 0.000 2.159 50 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.227 50 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.227 50 G C -0.291 174.608 174.900 -0.001 0.000 0.986 50 G CA -0.200 44.899 45.100 -0.002 0.000 0.651 50 G HN -0.452 7.815 8.290 -0.005 0.020 0.523 51 C N 1.438 120.736 119.300 -0.002 0.000 2.463 51 C HA -0.028 4.504 4.460 0.002 -0.070 0.380 51 C C 0.157 175.147 174.990 -0.001 0.000 1.264 51 C CA -1.367 57.651 59.018 -0.001 0.000 2.161 51 C CB 1.537 29.276 27.740 -0.002 0.000 2.515 51 C HN -0.486 7.688 8.230 -0.004 0.054 0.565 52 K N 8.524 128.925 120.400 0.002 0.000 2.307 52 K HA 0.068 4.388 4.320 0.001 0.000 0.240 52 K C -1.529 175.073 176.600 0.004 0.000 1.214 52 K CA -1.908 54.380 56.287 0.003 0.000 1.149 52 K CB -2.554 29.949 32.500 0.005 0.000 1.668 52 K HN 0.954 9.092 8.250 0.005 0.115 0.314 53 V N 2.553 122.467 119.914 -0.002 0.000 2.389 53 V HA 0.062 4.403 4.120 0.003 -0.220 0.264 53 V C -0.518 175.574 176.094 -0.003 0.000 1.049 53 V CA -0.310 61.987 62.300 -0.004 0.000 0.932 53 V CB 0.125 31.938 31.823 -0.018 0.000 1.011 53 V HN -0.459 7.681 8.190 -0.004 0.047 0.475 54 Q N 9.205 129.007 119.800 0.004 0.000 2.333 54 Q HA 0.317 4.657 4.340 0.000 0.000 0.265 54 Q C -1.708 174.295 176.000 0.006 0.000 0.989 54 Q CA -1.836 53.969 55.803 0.004 0.000 0.842 54 Q CB 2.330 31.072 28.738 0.007 0.000 1.262 54 Q HN 0.201 8.477 8.270 0.010 0.000 0.451 55 I N 6.174 126.745 120.570 0.002 0.000 2.452 55 I HA -0.004 4.170 4.170 0.007 0.000 0.287 55 I C -0.166 175.956 176.117 0.008 0.000 1.079 55 I CA -1.065 60.237 61.300 0.004 0.000 1.387 55 I CB -0.626 37.373 38.000 -0.002 0.000 1.404 55 I HN 0.447 8.656 8.210 -0.001 0.000 0.522 56 S N 7.758 123.465 115.700 0.013 0.000 2.520 56 S HA 0.546 5.021 4.470 0.009 0.000 0.324 56 S C -0.757 173.850 174.600 0.012 0.000 1.069 56 S CA -3.878 54.329 58.200 0.012 0.000 1.121 56 S CB 1.451 64.660 63.200 0.015 0.000 0.971 56 S HN 0.017 8.337 8.310 0.018 0.000 0.463 57 P HA 0.054 4.479 4.420 0.008 0.000 0.231 57 P C -0.044 177.261 177.300 0.007 0.000 1.168 57 P CA 0.898 64.002 63.100 0.007 0.000 0.779 57 P CB 0.453 32.156 31.700 0.005 0.000 0.844 58 D N -1.894 118.510 120.400 0.007 0.000 2.194 58 D HA -0.111 4.533 4.640 0.006 0.000 0.204 58 D C 1.123 177.427 176.300 0.008 0.000 0.964 58 D CA 1.947 55.951 54.000 0.007 0.000 0.846 58 D CB 0.402 41.206 40.800 0.006 0.000 0.962 58 D HN -0.457 7.869 8.370 0.008 0.049 0.490 59 S N -2.364 113.343 115.700 0.010 0.000 3.686 59 S HA -0.571 3.909 4.470 0.017 0.000 0.247 59 S C 0.976 175.581 174.600 0.010 0.000 1.674 59 S CA 2.097 60.304 58.200 0.013 0.000 3.746 59 S CB -0.448 62.760 63.200 0.012 0.000 0.692 59 S HN -0.052 8.174 8.310 0.011 0.091 0.466 60 G N 0.291 109.095 108.800 0.007 0.000 2.981 60 G HA2 -0.219 3.743 3.960 0.004 0.000 0.199 60 G HA3 -0.219 3.744 3.960 0.005 0.000 0.199 60 G C -0.430 174.471 174.900 0.003 0.000 1.586 60 G CA 0.034 45.137 45.100 0.004 0.000 1.162 60 G HN 0.009 8.270 8.290 0.006 0.033 0.538 61 G N 0.299 109.101 108.800 0.002 0.000 3.104 61 G HA2 0.271 4.231 3.960 -0.000 0.000 0.237 61 G HA3 0.271 4.230 3.960 -0.002 0.000 0.237 61 G C -0.663 174.238 174.900 0.000 0.000 1.035 61 G CA 0.104 45.204 45.100 -0.000 0.000 0.844 61 G HN 0.227 8.519 8.290 0.003 0.000 0.531 62 L N 0.823 122.048 121.223 0.003 0.000 2.334 62 L HA 0.577 4.918 4.340 0.002 0.000 0.272 62 L C -1.625 175.248 176.870 0.006 0.000 1.020 62 L CA -3.989 50.854 54.840 0.005 0.000 0.812 62 L CB -0.013 42.051 42.059 0.008 0.000 1.264 62 L HN -0.810 7.423 8.230 0.005 0.000 0.439 63 P HA -0.047 4.377 4.420 0.005 0.000 0.224 63 P C -0.555 176.750 177.300 0.009 0.000 1.157 63 P CA 0.605 63.709 63.100 0.006 0.000 0.799 63 P CB 0.535 32.238 31.700 0.005 0.000 0.809 64 E N -1.887 118.320 120.200 0.012 0.000 3.099 64 E HA -0.041 4.317 4.350 0.013 0.000 0.259 64 E C -0.636 175.975 176.600 0.019 0.000 1.274 64 E CA -1.330 55.079 56.400 0.015 0.000 1.111 64 E CB 1.006 30.717 29.700 0.019 0.000 1.327 64 E HN -0.314 8.053 8.360 0.012 0.000 0.652 65 R N -1.916 118.598 120.500 0.023 0.000 2.582 65 R HA 0.270 4.622 4.340 0.020 0.000 0.271 65 R C -0.198 176.126 176.300 0.038 0.000 1.078 65 R CA -1.656 54.459 56.100 0.025 0.000 1.127 65 R CB 0.970 31.283 30.300 0.021 0.000 1.038 65 R HN -0.035 8.249 8.270 0.023 0.000 0.500 66 S N -0.110 115.613 115.700 0.038 0.000 2.596 66 S HA 0.887 5.687 4.470 0.075 -0.285 0.318 66 S C -0.457 174.177 174.600 0.057 0.000 1.097 66 S CA -1.596 56.636 58.200 0.053 0.000 1.080 66 S CB 2.069 65.291 63.200 0.037 0.000 0.991 66 S HN 0.008 8.335 8.310 0.029 0.000 0.471 67 V N 6.962 126.929 119.914 0.089 0.000 2.383 67 V HA 0.328 4.626 4.120 0.040 -0.153 0.275 67 V C -0.444 175.706 176.094 0.092 0.000 1.036 67 V CA -0.964 61.377 62.300 0.069 0.000 0.889 67 V CB 1.415 33.259 31.823 0.035 0.000 0.985 67 V HN 0.534 8.805 8.190 0.135 0.000 0.459 68 S N 8.756 124.490 115.700 0.057 0.000 2.457 68 S HA 0.587 5.293 4.470 0.075 -0.191 0.289 68 S C -1.205 173.425 174.600 0.050 0.000 1.163 68 S CA -0.426 57.807 58.200 0.056 0.000 1.078 68 S CB 0.907 64.127 63.200 0.033 0.000 0.987 68 S HN 0.638 8.970 8.310 0.038 0.000 0.482 69 L N 6.164 127.427 121.223 0.068 0.000 2.287 69 L HA 0.360 4.721 4.340 0.035 0.000 0.287 69 L C -1.008 175.885 176.870 0.038 0.000 1.022 69 L CA -0.807 54.066 54.840 0.056 0.000 0.814 69 L CB 0.437 42.554 42.059 0.095 0.000 1.217 69 L HN 0.692 8.861 8.230 0.086 0.112 0.420 70 T N -2.187 112.380 114.554 0.023 0.000 2.853 70 T HA 0.402 4.903 4.350 0.017 -0.141 0.311 70 T C -0.643 174.064 174.700 0.011 0.000 1.307 70 T CA -1.743 60.367 62.100 0.016 0.000 1.019 70 T CB 3.406 72.281 68.868 0.012 0.000 1.264 70 T HN 0.161 8.412 8.240 0.019 0.000 0.497 71 G N 1.650 110.455 108.800 0.009 0.000 2.530 71 G HA2 -0.015 3.949 3.960 0.006 0.000 0.081 71 G HA3 -0.015 3.949 3.960 0.006 0.000 0.081 71 G C -2.760 172.144 174.900 0.007 0.000 1.062 71 G CA 0.939 46.043 45.100 0.007 0.000 1.108 71 G HN 0.027 8.323 8.290 0.009 0.000 0.466 72 A N -0.470 122.354 122.820 0.006 0.000 2.313 72 A HA 0.770 5.094 4.320 0.007 0.000 0.323 72 A C -1.698 175.891 177.584 0.007 0.000 1.133 72 A CA -3.266 48.775 52.037 0.007 0.000 0.847 72 A CB 0.676 19.680 19.000 0.006 0.000 1.308 72 A HN 0.314 8.468 8.150 0.006 0.000 0.475 73 P HA -0.274 4.151 4.420 0.009 0.000 0.215 73 P C 0.568 177.873 177.300 0.008 0.000 1.153 73 P CA 2.535 65.640 63.100 0.009 0.000 0.853 73 P CB 0.124 31.829 31.700 0.009 0.000 0.788 74 E N -2.190 118.014 120.200 0.007 0.000 2.190 74 E HA -0.080 4.274 4.350 0.006 0.000 0.191 74 E C 1.973 178.575 176.600 0.004 0.000 0.978 74 E CA 2.844 59.247 56.400 0.005 0.000 0.839 74 E CB -1.462 28.241 29.700 0.004 0.000 0.787 74 E HN 0.527 8.875 8.360 0.006 0.017 0.473 75 S N 0.815 116.518 115.700 0.004 0.000 2.357 75 S HA -0.273 4.197 4.470 -0.001 0.000 0.221 75 S C 1.921 176.523 174.600 0.002 0.000 1.031 75 S CA 3.248 61.449 58.200 0.002 0.000 0.982 75 S CB -0.196 63.005 63.200 0.002 0.000 0.853 75 S HN -0.183 8.130 8.310 0.004 0.000 0.458 76 V N 2.492 122.410 119.914 0.007 0.000 2.720 76 V HA -0.313 3.814 4.120 0.012 0.000 0.256 76 V C 1.416 177.520 176.094 0.016 0.000 1.082 76 V CA 3.039 65.347 62.300 0.013 0.000 1.101 76 V CB -0.282 31.552 31.823 0.018 0.000 0.693 76 V HN 0.641 8.725 8.190 0.008 0.110 0.479 77 Q N 0.508 120.315 119.800 0.012 0.000 1.994 77 Q HA -0.288 4.065 4.340 0.021 0.000 0.198 77 Q C 1.686 177.688 176.000 0.004 0.000 0.976 77 Q CA 2.959 58.770 55.803 0.013 0.000 0.828 77 Q CB -0.656 28.088 28.738 0.010 0.000 0.894 77 Q HN -0.425 7.708 8.270 0.010 0.143 0.432 78 K N 0.171 120.569 120.400 -0.002 0.000 2.032 78 K HA -0.357 3.957 4.320 -0.010 0.000 0.209 78 K C 2.181 178.767 176.600 -0.022 0.000 1.048 78 K CA 2.590 58.871 56.287 -0.010 0.000 0.927 78 K CB -0.546 31.948 32.500 -0.009 0.000 0.712 78 K HN -0.285 7.965 8.250 0.000 0.000 0.441 79 A N -2.046 120.761 122.820 -0.021 0.000 1.865 79 A HA -0.312 3.981 4.320 -0.045 0.000 0.217 79 A C 2.046 179.589 177.584 -0.067 0.000 1.191 79 A CA 3.461 55.475 52.037 -0.038 0.000 0.623 79 A CB -0.564 18.422 19.000 -0.023 0.000 0.826 79 A HN 0.146 8.289 8.150 -0.011 0.000 0.444 80 K N -2.453 117.926 120.400 -0.035 0.000 2.296 80 K HA -0.198 4.034 4.320 -0.147 0.000 0.200 80 K C 2.291 178.860 176.600 -0.051 0.000 1.048 80 K CA 2.279 58.543 56.287 -0.038 0.000 0.966 80 K CB -0.098 32.461 32.500 0.097 0.000 0.754 80 K HN -0.520 7.726 8.250 -0.007 0.000 0.466 81 M N 2.278 121.859 119.600 -0.031 0.000 2.080 81 M HA -0.377 4.100 4.480 -0.005 0.000 0.260 81 M C 1.416 177.682 176.300 -0.057 0.000 1.068 81 M CA 3.202 58.487 55.300 -0.026 0.000 1.109 81 M CB -0.563 32.027 32.600 -0.016 0.000 1.342 81 M HN 0.321 8.478 8.290 -0.021 0.119 0.405 82 M N -1.821 117.732 119.600 -0.079 0.000 2.175 82 M HA -0.318 4.122 4.480 -0.066 0.000 0.264 82 M C 2.321 178.529 176.300 -0.153 0.000 1.063 82 M CA 1.731 56.976 55.300 -0.092 0.000 1.119 82 M CB -1.383 31.168 32.600 -0.082 0.000 1.377 82 M HN -0.575 7.672 8.290 -0.072 0.000 0.415 83 L N -1.336 119.727 121.223 -0.266 0.000 2.046 83 L HA -0.367 3.727 4.340 -0.410 0.000 0.208 83 L C 1.862 178.487 176.870 -0.407 0.000 1.077 83 L CA 3.325 57.852 54.840 -0.523 0.000 0.747 83 L CB -1.783 39.630 42.059 -1.076 0.000 0.896 83 L HN -0.385 7.702 8.230 -0.239 0.000 0.432 84 D N -0.240 120.040 120.400 -0.201 0.000 2.104 84 D HA -0.364 4.381 4.640 0.175 0.000 0.194 84 D C 2.043 178.347 176.300 0.008 0.000 0.994 84 D CA 3.621 57.639 54.000 0.030 0.000 0.830 84 D CB 0.239 41.081 40.800 0.070 0.000 0.959 84 D HN 0.207 8.341 8.370 -0.193 0.119 0.452 85 D N -0.378 120.004 120.400 -0.030 0.000 2.103 85 D HA -0.294 4.344 4.640 -0.004 0.000 0.190 85 D C 2.185 178.476 176.300 -0.017 0.000 0.997 85 D CA 3.459 57.448 54.000 -0.019 0.000 0.833 85 D CB 0.130 40.912 40.800 -0.030 0.000 0.961 85 D HN -0.350 7.916 8.370 -0.053 0.072 0.447 86 I N -0.709 119.837 120.570 -0.039 0.000 2.286 86 I HA -0.385 3.775 4.170 -0.016 0.000 0.245 86 I C 2.014 178.129 176.117 -0.002 0.000 1.104 86 I CA 2.987 64.271 61.300 -0.027 0.000 1.397 86 I CB 0.275 38.248 38.000 -0.045 0.000 1.072 86 I HN -0.458 7.711 8.210 -0.069 0.000 0.417 87 V N -0.631 119.288 119.914 0.008 0.000 2.667 87 V HA -0.559 3.600 4.120 0.065 0.000 0.252 87 V C 1.902 178.046 176.094 0.082 0.000 1.065 87 V CA 4.264 66.612 62.300 0.080 0.000 1.083 87 V CB -0.545 31.410 31.823 0.219 0.000 0.692 87 V HN 0.271 8.440 8.190 -0.036 0.000 0.468 88 S N 0.352 116.091 115.700 0.065 0.000 2.371 88 S HA -0.219 4.393 4.470 0.056 -0.108 0.224 88 S C 0.910 175.528 174.600 0.030 0.000 1.029 88 S CA 3.667 61.896 58.200 0.049 0.000 0.978 88 S CB 0.042 63.267 63.200 0.042 0.000 0.833 88 S HN 0.241 8.468 8.310 0.054 0.115 0.466 89 R N -2.303 118.209 120.500 0.021 0.000 2.307 89 R HA -0.045 4.303 4.340 0.013 0.000 0.199 89 R C 1.485 177.793 176.300 0.014 0.000 1.000 89 R CA 1.484 57.592 56.100 0.013 0.000 1.023 89 R CB -0.310 29.994 30.300 0.006 0.000 0.908 89 R HN -0.329 7.871 8.270 0.018 0.081 0.473 90 G N -0.336 108.476 108.800 0.021 0.000 2.828 90 G HA2 0.077 4.046 3.960 0.015 0.000 0.201 90 G HA3 0.077 4.050 3.960 0.022 0.000 0.201 90 G C 0.498 175.412 174.900 0.024 0.000 1.102 90 G CA 0.367 45.479 45.100 0.020 0.000 0.815 90 G HN -0.138 7.981 8.290 0.027 0.187 0.590 91 R N 0.088 120.608 120.500 0.033 0.000 2.362 91 R HA 0.310 4.664 4.340 0.023 0.000 0.227 91 R C 0.789 177.104 176.300 0.024 0.000 0.905 91 R CA -0.841 55.277 56.100 0.030 0.000 1.067 91 R CB 0.724 31.049 30.300 0.040 0.000 1.078 91 R HN 0.280 8.452 8.270 0.042 0.123 0.516 92 G N -0.146 108.669 108.800 0.025 0.000 4.655 92 G HA2 -0.422 3.617 3.960 0.018 0.000 0.220 92 G HA3 -0.422 3.547 3.960 0.015 0.000 0.220 92 G C -1.462 173.452 174.900 0.024 0.000 1.403 92 G CA 0.540 45.653 45.100 0.020 0.000 0.931 92 G HN -0.005 8.171 8.290 0.028 0.131 0.654 93 G N 0.000 108.813 108.800 0.021 0.000 5.446 93 G HA2 0.000 nan 3.960 nan 0.000 0.244 93 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 93 G CA 0.000 45.111 45.100 0.018 0.000 0.502 93 G HN 0.000 8.246 8.290 0.017 0.055 0.925