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 1wh6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQYE LYMYREVDTL ELTRQVKEKL AKNGICQRIF GEKVLGLSQG DATA SEQUENCE SVSDMLSRPK PWSKLTQKGR EPFIRMQLWL SDQLGQAVGQ QPGASSGPSS DATA SEQUENCE G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.954 3.960 -0.009 0.000 0.244 1 G C 0.000 174.893 174.900 -0.012 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 2 S N 2.740 118.434 115.700 -0.010 0.000 2.509 2 S HA 0.028 4.492 4.470 -0.011 0.000 0.287 2 S C -0.562 174.032 174.600 -0.011 0.000 1.248 2 S CA 1.244 59.438 58.200 -0.010 0.000 1.089 2 S CB 0.215 63.411 63.200 -0.007 0.000 0.900 2 S HN -0.046 8.258 8.310 -0.009 0.000 0.496 3 S N 5.063 120.754 115.700 -0.015 0.000 2.413 3 S HA 0.145 4.606 4.470 -0.015 0.000 0.170 3 S C -0.466 174.121 174.600 -0.023 0.000 1.294 3 S CA 0.375 58.564 58.200 -0.018 0.000 1.201 3 S CB 0.607 63.795 63.200 -0.019 0.000 1.328 3 S HN 0.224 8.525 8.310 -0.016 0.000 0.418 4 G N 3.070 111.858 108.800 -0.021 0.000 4.259 4 G HA2 -0.182 3.758 3.960 -0.032 0.000 0.131 4 G HA3 -0.182 3.756 3.960 -0.036 0.000 0.131 4 G C 0.117 175.007 174.900 -0.016 0.000 2.033 4 G CA 0.613 45.696 45.100 -0.028 0.000 0.934 4 G HN -0.233 8.047 8.290 -0.015 0.000 0.285 5 S N 0.457 116.152 115.700 -0.008 0.000 1.476 5 S HA -0.371 4.103 4.470 0.006 0.000 0.242 5 S C 1.382 175.991 174.600 0.015 0.000 0.711 5 S CA 2.053 60.255 58.200 0.003 0.000 1.268 5 S CB -1.030 62.170 63.200 -0.001 0.000 1.523 5 S HN 0.179 8.483 8.310 -0.011 0.000 0.510 6 S N 2.671 118.379 115.700 0.014 0.000 2.442 6 S HA -0.191 4.300 4.470 0.035 0.000 0.236 6 S C 0.080 174.716 174.600 0.059 0.000 1.007 6 S CA 1.311 59.530 58.200 0.032 0.000 0.965 6 S CB 0.552 63.768 63.200 0.027 0.000 0.773 6 S HN 0.111 8.362 8.310 0.004 0.061 0.504 7 G N 1.022 109.837 108.800 0.025 0.000 2.392 7 G HA2 -0.233 3.690 3.960 -0.062 0.000 0.290 7 G HA3 -0.233 3.782 3.960 0.091 0.000 0.290 7 G C -1.350 173.526 174.900 -0.039 0.000 1.032 7 G CA 0.022 45.124 45.100 0.003 0.000 1.269 7 G HN -0.207 8.042 8.290 -0.000 0.041 0.511 8 Q N 1.058 120.787 119.800 -0.118 0.000 2.479 8 Q HA -0.201 4.133 4.340 -0.010 0.000 0.267 8 Q C 0.746 176.517 176.000 -0.381 0.000 1.071 8 Q CA 0.669 56.362 55.803 -0.184 0.000 0.935 8 Q CB 0.830 29.388 28.738 -0.300 0.000 1.295 8 Q HN 0.087 8.284 8.270 -0.121 0.000 0.476 9 Y N -0.487 119.758 120.300 -0.092 0.000 2.465 9 Y HA -0.397 4.038 4.550 -0.192 0.000 0.289 9 Y C 1.552 177.325 175.900 -0.211 0.000 1.150 9 Y CA 1.726 59.766 58.100 -0.100 0.000 1.293 9 Y CB -0.807 37.736 38.460 0.140 0.000 0.977 9 Y HN 0.558 8.835 8.280 -0.006 0.000 0.556 10 E N 0.586 120.498 120.200 -0.480 0.000 2.219 10 E HA -0.357 3.941 4.350 -0.087 0.000 0.198 10 E C 2.095 178.647 176.600 -0.079 0.000 0.998 10 E CA 2.732 59.002 56.400 -0.218 0.000 0.818 10 E CB -0.931 28.619 29.700 -0.249 0.000 0.741 10 E HN 0.009 7.806 8.360 -0.876 0.038 0.477 11 L N -0.879 120.167 121.223 -0.295 0.000 1.989 11 L HA -0.301 4.064 4.340 0.041 0.000 0.211 11 L C 1.837 178.694 176.870 -0.022 0.000 1.071 11 L CA 3.738 58.456 54.840 -0.203 0.000 0.749 11 L CB -0.570 41.205 42.059 -0.473 0.000 0.890 11 L HN -0.243 7.644 8.230 -0.523 0.029 0.431 12 Y N -5.999 114.410 120.300 0.182 0.000 2.571 12 Y HA -0.105 4.544 4.550 0.165 0.000 0.294 12 Y C 2.354 178.416 175.900 0.270 0.000 1.141 12 Y CA 0.205 58.445 58.100 0.233 0.000 1.308 12 Y CB -1.687 36.949 38.460 0.294 0.000 1.002 12 Y HN -0.934 6.688 8.280 -0.971 0.075 0.551 13 M N -2.862 116.787 119.600 0.081 0.000 2.202 13 M HA -0.404 4.069 4.480 -0.011 0.000 0.262 13 M C 1.306 177.378 176.300 -0.380 0.000 1.063 13 M CA 2.645 57.815 55.300 -0.216 0.000 1.097 13 M CB -0.733 31.544 32.600 -0.538 0.000 1.382 13 M HN -0.346 7.792 8.290 0.005 0.155 0.413 14 Y N -5.189 115.231 120.300 0.201 0.000 2.284 14 Y HA -0.053 4.586 4.550 0.148 0.000 0.293 14 Y C 1.092 177.117 175.900 0.208 0.000 1.140 14 Y CA 1.160 59.357 58.100 0.162 0.000 1.153 14 Y CB 0.401 38.917 38.460 0.093 0.000 1.114 14 Y HN -0.883 7.300 8.280 -0.136 0.016 0.521 15 R N -0.032 120.662 120.500 0.323 0.000 2.560 15 R HA 0.070 4.520 4.340 0.184 0.000 0.270 15 R C -0.132 176.226 176.300 0.097 0.000 1.074 15 R CA -1.019 55.204 56.100 0.205 0.000 1.140 15 R CB 1.239 31.646 30.300 0.178 0.000 1.073 15 R HN -0.752 7.725 8.270 0.345 0.000 0.527 16 E N 0.978 121.131 120.200 -0.080 0.000 2.250 16 E HA -0.042 3.701 4.350 -1.012 0.000 0.265 16 E C -0.746 175.526 176.600 -0.547 0.000 1.033 16 E CA -0.615 55.516 56.400 -0.448 0.000 0.888 16 E CB 1.587 31.191 29.700 -0.160 0.000 1.151 16 E HN 0.036 8.386 8.360 -0.017 0.000 0.412 17 V N 0.098 119.531 119.914 -0.803 0.000 3.114 17 V HA 0.223 4.121 4.120 -0.370 0.000 0.308 17 V C -2.024 173.860 176.094 -0.349 0.000 1.168 17 V CA -1.437 60.525 62.300 -0.564 0.000 1.015 17 V CB 3.381 34.743 31.823 -0.769 0.000 1.050 17 V HN -0.026 7.508 8.190 -1.093 0.000 0.433 18 D N 6.106 126.388 120.400 -0.197 0.000 2.422 18 D HA 0.298 4.889 4.640 -0.082 0.000 0.227 18 D C 0.664 176.929 176.300 -0.058 0.000 1.190 18 D CA -0.052 53.889 54.000 -0.098 0.000 0.905 18 D CB 0.290 41.054 40.800 -0.058 0.000 1.034 18 D HN 0.208 8.467 8.370 -0.186 0.000 0.507 19 T N 3.038 117.574 114.554 -0.030 0.000 2.929 19 T HA -0.246 4.167 4.350 0.106 0.000 0.271 19 T C 1.380 176.149 174.700 0.116 0.000 1.085 19 T CA 3.093 65.227 62.100 0.056 0.000 1.125 19 T CB -0.026 68.808 68.868 -0.058 0.000 0.874 19 T HN 0.338 8.555 8.240 -0.037 0.000 0.494 20 L N 0.019 121.279 121.223 0.062 0.000 2.095 20 L HA 0.086 4.481 4.340 0.093 0.000 0.204 20 L C 2.088 178.988 176.870 0.050 0.000 1.080 20 L CA 2.869 57.748 54.840 0.064 0.000 0.759 20 L CB -1.124 40.959 42.059 0.039 0.000 0.914 20 L HN -0.082 8.136 8.230 0.029 0.029 0.439 21 E N -0.393 119.823 120.200 0.027 0.000 2.158 21 E HA -0.248 4.113 4.350 0.018 0.000 0.191 21 E C 2.308 178.924 176.600 0.027 0.000 0.982 21 E CA 2.332 58.742 56.400 0.017 0.000 0.823 21 E CB -0.098 29.600 29.700 -0.004 0.000 0.766 21 E HN -0.714 7.654 8.360 0.013 0.000 0.468 22 L N -0.163 121.083 121.223 0.038 0.000 1.970 22 L HA -0.352 4.009 4.340 0.035 0.000 0.212 22 L C 1.524 178.447 176.870 0.088 0.000 1.071 22 L CA 4.105 58.982 54.840 0.062 0.000 0.751 22 L CB -0.423 41.693 42.059 0.094 0.000 0.889 22 L HN 0.397 8.642 8.230 0.026 0.000 0.432 23 T N -2.505 112.119 114.554 0.117 0.000 2.759 23 T HA -0.373 4.015 4.350 0.064 0.000 0.269 23 T C 2.017 176.737 174.700 0.034 0.000 1.042 23 T CA 3.677 65.827 62.100 0.084 0.000 1.140 23 T CB -0.682 68.257 68.868 0.119 0.000 0.864 23 T HN -0.269 8.060 8.240 0.149 0.000 0.455 24 R N 1.689 122.211 120.500 0.037 0.000 2.103 24 R HA -0.521 3.825 4.340 0.010 0.000 0.234 24 R C 2.455 178.764 176.300 0.015 0.000 1.132 24 R CA 4.420 60.532 56.100 0.019 0.000 0.925 24 R CB -0.342 29.970 30.300 0.019 0.000 0.842 24 R HN -0.625 7.597 8.270 0.053 0.080 0.430 25 Q N -1.532 118.284 119.800 0.027 0.000 2.096 25 Q HA -0.370 3.987 4.340 0.028 0.000 0.208 25 Q C 2.549 178.586 176.000 0.062 0.000 0.993 25 Q CA 3.256 59.082 55.803 0.039 0.000 0.862 25 Q CB -0.311 28.453 28.738 0.043 0.000 0.915 25 Q HN 0.230 8.411 8.270 0.029 0.106 0.416 26 V N 0.101 120.050 119.914 0.058 0.000 2.233 26 V HA -0.552 3.695 4.120 0.212 0.000 0.247 26 V C 1.983 178.004 176.094 -0.122 0.000 1.050 26 V CA 4.336 66.637 62.300 0.001 0.000 1.010 26 V CB -0.845 30.923 31.823 -0.091 0.000 0.637 26 V HN 0.333 8.555 8.190 0.054 0.000 0.444 27 K N -0.953 119.378 120.400 -0.115 0.000 2.074 27 K HA -0.475 3.737 4.320 -0.180 0.000 0.209 27 K C 2.715 179.277 176.600 -0.063 0.000 1.048 27 K CA 4.160 60.380 56.287 -0.111 0.000 0.926 27 K CB -0.330 32.134 32.500 -0.060 0.000 0.713 27 K HN 0.288 8.387 8.250 -0.070 0.110 0.444 28 E N -0.630 119.558 120.200 -0.020 0.000 2.031 28 E HA -0.336 4.010 4.350 -0.007 0.000 0.193 28 E C 2.082 178.694 176.600 0.019 0.000 0.994 28 E CA 3.317 59.717 56.400 -0.001 0.000 0.800 28 E CB -0.138 29.566 29.700 0.007 0.000 0.752 28 E HN 0.008 8.354 8.360 -0.012 0.007 0.447 29 K N -0.193 120.244 120.400 0.061 0.000 2.103 29 K HA -0.312 4.041 4.320 0.055 0.000 0.207 29 K C 2.087 178.781 176.600 0.158 0.000 1.048 29 K CA 3.097 59.452 56.287 0.113 0.000 0.930 29 K CB -0.100 32.502 32.500 0.169 0.000 0.716 29 K HN -0.245 8.046 8.250 0.068 0.000 0.444 30 L N -3.199 118.080 121.223 0.092 0.000 2.005 30 L HA -0.274 4.121 4.340 0.091 0.000 0.207 30 L C 1.888 178.754 176.870 -0.007 0.000 1.072 30 L CA 2.776 57.606 54.840 -0.016 0.000 0.744 30 L CB 0.079 41.961 42.059 -0.294 0.000 0.895 30 L HN -0.185 8.043 8.230 0.021 0.014 0.433 31 A N -0.701 122.106 122.820 -0.022 0.000 1.902 31 A HA -0.296 4.015 4.320 -0.016 0.000 0.217 31 A C 2.587 180.174 177.584 0.004 0.000 1.181 31 A CA 3.042 55.071 52.037 -0.012 0.000 0.623 31 A CB -0.754 18.236 19.000 -0.017 0.000 0.818 31 A HN 0.267 8.395 8.150 -0.038 0.000 0.443 32 K N -2.709 117.698 120.400 0.012 0.000 2.519 32 K HA -0.204 4.121 4.320 0.007 0.000 0.196 32 K C 0.470 177.081 176.600 0.018 0.000 1.041 32 K CA 1.727 58.022 56.287 0.013 0.000 0.954 32 K CB -0.501 32.006 32.500 0.012 0.000 0.774 32 K HN 0.220 8.479 8.250 0.014 0.000 0.480 33 N N -4.448 114.270 118.700 0.029 0.000 2.143 33 N HA 0.128 4.884 4.740 0.027 0.000 0.222 33 N C -0.842 174.689 175.510 0.034 0.000 1.264 33 N CA -0.350 52.722 53.050 0.037 0.000 0.897 33 N CB 1.405 39.931 38.487 0.065 0.000 1.092 33 N HN -0.674 7.512 8.380 0.031 0.213 0.516 34 G N 0.419 109.232 108.800 0.022 0.000 2.273 34 G HA2 -0.395 3.570 3.960 0.009 0.000 0.280 34 G HA3 -0.395 3.575 3.960 0.017 0.000 0.280 34 G C -0.562 174.351 174.900 0.022 0.000 1.047 34 G CA 1.010 46.120 45.100 0.017 0.000 0.869 34 G HN -0.243 7.932 8.290 0.017 0.125 0.502 35 I N -0.409 120.175 120.570 0.023 0.000 2.352 35 I HA -0.063 4.133 4.170 0.044 0.000 0.290 35 I C -0.025 176.090 176.117 -0.003 0.000 1.036 35 I CA -0.478 60.838 61.300 0.027 0.000 1.336 35 I CB 0.485 38.514 38.000 0.048 0.000 1.407 35 I HN -0.059 8.049 8.210 0.018 0.112 0.497 36 C N 8.214 127.522 119.300 0.013 0.000 2.648 36 C HA -0.170 4.288 4.460 -0.004 0.000 0.406 36 C C 1.214 176.215 174.990 0.018 0.000 1.406 36 C CA 1.226 60.249 59.018 0.008 0.000 1.610 36 C CB -0.289 27.460 27.740 0.016 0.000 2.451 36 C HN 0.699 8.945 8.230 0.026 0.000 0.608 37 Q N 6.802 126.596 119.800 -0.010 0.000 2.234 37 Q HA -0.413 3.927 4.340 -0.001 0.000 0.206 37 Q C 1.654 177.715 176.000 0.102 0.000 0.980 37 Q CA 3.499 59.316 55.803 0.023 0.000 0.869 37 Q CB -0.341 28.376 28.738 -0.036 0.000 0.912 37 Q HN 0.768 9.023 8.270 -0.027 0.000 0.436 38 R N -0.468 120.054 120.500 0.037 0.000 2.082 38 R HA -0.309 4.030 4.340 -0.002 0.000 0.234 38 R C 2.021 178.321 176.300 0.001 0.000 1.136 38 R CA 3.693 59.799 56.100 0.010 0.000 0.935 38 R CB -0.472 29.826 30.300 -0.002 0.000 0.842 38 R HN 0.267 8.526 8.270 0.019 0.023 0.430 39 I N -1.475 119.105 120.570 0.018 0.000 2.315 39 I HA -0.397 3.909 4.170 -0.020 -0.148 0.248 39 I C 2.207 178.326 176.117 0.004 0.000 1.117 39 I CA 3.269 64.573 61.300 0.007 0.000 1.404 39 I CB -0.103 37.912 38.000 0.025 0.000 1.071 39 I HN -0.642 7.585 8.210 0.029 0.000 0.419 40 F N 0.930 120.807 119.950 -0.122 0.000 2.065 40 F HA -0.447 3.982 4.527 -0.164 0.000 0.298 40 F C 1.642 177.317 175.800 -0.209 0.000 1.112 40 F CA 3.883 61.761 58.000 -0.203 0.000 1.212 40 F CB -0.361 38.442 39.000 -0.329 0.000 0.975 40 F HN 0.020 8.420 8.300 0.165 0.000 0.476 41 G N -2.135 106.432 108.800 -0.389 0.000 2.418 41 G HA2 -0.469 3.016 3.960 -0.791 0.000 0.217 41 G HA3 -0.469 3.339 3.960 -0.253 0.000 0.217 41 G C 0.872 175.568 174.900 -0.339 0.000 1.158 41 G CA 1.828 46.648 45.100 -0.467 0.000 0.771 41 G HN 0.183 8.285 8.290 -0.023 0.175 0.545 42 E N 2.500 122.577 120.200 -0.204 0.000 2.051 42 E HA -0.194 4.282 4.350 -0.130 -0.204 0.192 42 E C 2.504 179.016 176.600 -0.147 0.000 0.991 42 E CA 2.800 59.115 56.400 -0.142 0.000 0.799 42 E CB 0.172 29.821 29.700 -0.085 0.000 0.748 42 E HN -0.013 8.260 8.360 -0.146 0.000 0.449 43 K N -2.749 117.559 120.400 -0.152 0.000 2.102 43 K HA -0.143 4.126 4.320 -0.085 0.000 0.206 43 K C 2.487 178.993 176.600 -0.157 0.000 1.031 43 K CA 2.391 58.611 56.287 -0.111 0.000 0.962 43 K CB 0.457 32.926 32.500 -0.051 0.000 0.811 43 K HN -0.100 8.060 8.250 -0.150 0.000 0.453 44 V N -0.523 119.238 119.914 -0.256 0.000 2.223 44 V HA -0.357 3.697 4.120 -0.110 0.000 0.244 44 V C 0.920 176.796 176.094 -0.363 0.000 1.045 44 V CA 3.327 65.450 62.300 -0.294 0.000 1.000 44 V CB 0.168 31.718 31.823 -0.454 0.000 0.635 44 V HN -0.317 7.690 8.190 -0.304 0.000 0.445 45 L N -5.882 114.988 121.223 -0.589 0.000 2.109 45 L HA -0.223 3.910 4.340 -0.346 0.000 0.207 45 L C 1.321 178.034 176.870 -0.262 0.000 1.086 45 L CA 1.002 55.577 54.840 -0.441 0.000 0.760 45 L CB 0.484 42.216 42.059 -0.545 0.000 0.910 45 L HN -0.597 7.133 8.230 -0.834 0.000 0.437 46 G N -3.480 105.177 108.800 -0.239 0.000 2.144 46 G HA2 -0.361 3.688 3.960 -0.138 0.000 0.218 46 G HA3 -0.361 3.522 3.960 -0.128 0.000 0.218 46 G C -0.428 174.389 174.900 -0.139 0.000 0.988 46 G CA -0.239 44.768 45.100 -0.155 0.000 0.659 46 G HN -0.128 7.890 8.290 -0.296 0.095 0.522 47 L N -1.385 119.739 121.223 -0.165 0.000 2.358 47 L HA 0.305 4.582 4.340 -0.106 0.000 0.268 47 L C 0.156 176.962 176.870 -0.107 0.000 1.032 47 L CA -1.480 53.281 54.840 -0.131 0.000 0.805 47 L CB 1.844 43.813 42.059 -0.150 0.000 1.253 47 L HN -0.213 7.793 8.230 -0.218 0.093 0.452 48 S N -1.393 114.259 115.700 -0.080 0.000 2.568 48 S HA -0.147 4.288 4.470 -0.058 0.000 0.282 48 S C 1.136 175.699 174.600 -0.062 0.000 1.338 48 S CA 0.346 58.509 58.200 -0.062 0.000 1.045 48 S CB 1.128 64.300 63.200 -0.047 0.000 0.873 48 S HN 0.298 8.563 8.310 -0.075 0.000 0.516 49 Q N 6.677 126.447 119.800 -0.050 0.000 2.170 49 Q HA -0.236 4.074 4.340 -0.050 0.000 0.203 49 Q C 1.245 177.225 176.000 -0.034 0.000 0.976 49 Q CA 2.539 58.317 55.803 -0.042 0.000 0.858 49 Q CB -0.226 28.493 28.738 -0.031 0.000 0.907 49 Q HN 0.702 8.945 8.270 -0.045 0.000 0.433 50 G N -0.721 108.061 108.800 -0.030 0.000 2.411 50 G HA2 -0.107 3.842 3.960 -0.019 0.000 0.213 50 G HA3 -0.107 3.842 3.960 -0.019 0.000 0.213 50 G C 1.054 175.939 174.900 -0.026 0.000 1.166 50 G CA 1.279 46.365 45.100 -0.023 0.000 0.802 50 G HN 0.093 8.342 8.290 -0.032 0.022 0.533 51 S N 3.613 119.293 115.700 -0.034 0.000 2.359 51 S HA -0.316 4.141 4.470 -0.022 0.000 0.224 51 S C 2.195 176.765 174.600 -0.050 0.000 1.035 51 S CA 3.646 61.825 58.200 -0.036 0.000 1.018 51 S CB -0.437 62.736 63.200 -0.045 0.000 0.876 51 S HN -0.086 8.202 8.310 -0.036 0.000 0.448 52 V N 0.946 120.817 119.914 -0.071 0.000 2.515 52 V HA -0.331 3.716 4.120 -0.121 0.000 0.250 52 V C 0.911 176.975 176.094 -0.050 0.000 1.058 52 V CA 4.019 66.265 62.300 -0.089 0.000 1.064 52 V CB -0.214 31.541 31.823 -0.113 0.000 0.675 52 V HN -0.001 8.144 8.190 -0.074 0.000 0.461 53 S N 0.070 115.751 115.700 -0.031 0.000 2.348 53 S HA -0.367 4.095 4.470 -0.013 0.000 0.221 53 S C 1.791 176.387 174.600 -0.006 0.000 1.033 53 S CA 3.670 61.861 58.200 -0.015 0.000 1.010 53 S CB -0.389 62.803 63.200 -0.013 0.000 0.891 53 S HN -0.714 7.444 8.310 -0.034 0.131 0.442 54 D N 1.547 121.946 120.400 -0.003 0.000 2.149 54 D HA -0.331 4.318 4.640 0.016 0.000 0.198 54 D C 2.371 178.689 176.300 0.030 0.000 0.990 54 D CA 3.187 57.195 54.000 0.013 0.000 0.839 54 D CB -0.280 40.528 40.800 0.014 0.000 0.948 54 D HN 0.008 8.372 8.370 -0.010 0.000 0.460 55 M N -0.169 119.439 119.600 0.013 0.000 2.066 55 M HA -0.391 4.158 4.480 0.115 0.000 0.259 55 M C 1.574 177.902 176.300 0.047 0.000 1.074 55 M CA 3.608 58.922 55.300 0.025 0.000 1.114 55 M CB 0.356 32.881 32.600 -0.126 0.000 1.306 55 M HN -0.448 7.731 8.290 -0.014 0.102 0.411 56 L N -4.206 117.017 121.223 0.000 0.000 2.191 56 L HA -0.351 4.008 4.340 0.032 0.000 0.212 56 L C 2.064 178.954 176.870 0.033 0.000 1.103 56 L CA 2.187 57.036 54.840 0.015 0.000 0.769 56 L CB -0.170 41.884 42.059 -0.008 0.000 0.908 56 L HN -0.055 8.156 8.230 -0.031 0.000 0.438 57 S N -0.989 114.728 115.700 0.029 0.000 2.362 57 S HA -0.112 4.372 4.470 0.023 0.000 0.221 57 S C 0.477 175.104 174.600 0.044 0.000 1.032 57 S CA 2.957 61.174 58.200 0.029 0.000 0.973 57 S CB 0.826 64.037 63.200 0.019 0.000 0.849 57 S HN -0.008 8.299 8.310 0.022 0.016 0.465 58 R N -0.068 120.467 120.500 0.058 0.000 2.687 58 R HA 0.392 4.768 4.340 0.060 0.000 0.264 58 R C -2.299 174.061 176.300 0.100 0.000 1.715 58 R CA -2.738 53.401 56.100 0.064 0.000 1.633 58 R CB -0.340 29.987 30.300 0.044 0.000 1.353 58 R HN -0.182 8.016 8.270 0.059 0.107 0.653 59 P HA 0.064 4.706 4.420 0.324 -0.028 0.272 59 P C -0.639 176.734 177.300 0.121 0.000 1.254 59 P CA -0.945 62.298 63.100 0.238 0.000 0.795 59 P CB 0.915 32.828 31.700 0.356 0.000 1.022 60 K N -1.707 118.733 120.400 0.068 0.000 2.123 60 K HA 0.379 4.702 4.320 0.005 0.000 0.248 60 K C -1.433 175.108 176.600 -0.098 0.000 0.969 60 K CA -2.482 53.791 56.287 -0.023 0.000 0.882 60 K CB 0.060 32.540 32.500 -0.034 0.000 1.080 60 K HN 0.253 8.556 8.250 0.089 0.000 0.441 61 P HA 0.136 4.547 4.420 -0.014 0.000 0.272 61 P C 1.001 178.295 177.300 -0.010 0.000 1.230 61 P CA -0.927 62.161 63.100 -0.020 0.000 0.788 61 P CB 1.043 32.750 31.700 0.011 0.000 0.949 62 W N 3.120 124.304 121.300 -0.194 0.000 2.342 62 W HA -0.381 4.110 4.660 -0.281 0.000 0.297 62 W C 1.119 177.566 176.519 -0.120 0.000 1.213 62 W CA 3.960 61.193 57.345 -0.186 0.000 1.251 62 W CB -0.057 29.331 29.460 -0.120 0.000 1.136 62 W HN 0.614 8.908 8.180 0.191 0.000 0.526 63 S N -3.780 111.991 115.700 0.117 0.000 2.419 63 S HA -0.278 4.215 4.470 0.039 0.000 0.233 63 S C 1.056 175.627 174.600 -0.048 0.000 1.016 63 S CA 2.955 61.174 58.200 0.032 0.000 0.974 63 S CB -0.924 62.309 63.200 0.055 0.000 0.786 63 S HN 0.119 8.528 8.310 0.174 0.005 0.492 64 K N -1.655 118.703 120.400 -0.069 0.000 2.186 64 K HA -0.028 4.253 4.320 -0.064 0.000 0.202 64 K C 0.080 176.597 176.600 -0.139 0.000 1.052 64 K CA -0.554 55.682 56.287 -0.084 0.000 0.965 64 K CB 0.772 33.234 32.500 -0.064 0.000 0.746 64 K HN -0.385 7.667 8.250 -0.055 0.165 0.457 65 L N 0.619 121.705 121.223 -0.229 0.000 2.361 65 L HA 0.008 4.232 4.340 -0.194 0.000 0.278 65 L C 0.165 176.843 176.870 -0.319 0.000 1.113 65 L CA 0.044 54.708 54.840 -0.293 0.000 0.849 65 L CB -0.168 41.618 42.059 -0.456 0.000 1.155 65 L HN -0.751 7.226 8.230 -0.243 0.107 0.452 66 T N 2.900 117.324 114.554 -0.217 0.000 2.732 66 T HA 0.025 4.250 4.350 -0.207 0.000 0.287 66 T C 1.188 175.748 174.700 -0.233 0.000 0.993 66 T CA -0.892 61.089 62.100 -0.198 0.000 0.966 66 T CB 1.361 70.156 68.868 -0.122 0.000 1.047 66 T HN 0.103 8.246 8.240 -0.162 0.000 0.527 67 Q N 0.010 119.697 119.800 -0.189 0.000 2.112 67 Q HA -0.346 3.856 4.340 -0.230 0.000 0.206 67 Q C 2.163 178.078 176.000 -0.143 0.000 0.987 67 Q CA 5.008 60.705 55.803 -0.176 0.000 0.858 67 Q CB -0.375 28.289 28.738 -0.124 0.000 0.905 67 Q HN 0.527 8.704 8.270 -0.155 0.000 0.420 68 K N -1.961 118.374 120.400 -0.108 0.000 2.288 68 K HA -0.154 4.118 4.320 -0.081 0.000 0.201 68 K C 1.423 177.986 176.600 -0.062 0.000 1.048 68 K CA 1.436 57.675 56.287 -0.080 0.000 0.956 68 K CB -0.294 32.168 32.500 -0.063 0.000 0.746 68 K HN -0.201 7.988 8.250 -0.102 0.000 0.461 69 G N -1.613 107.140 108.800 -0.077 0.000 2.494 69 G HA2 -0.025 3.947 3.960 0.021 0.000 0.216 69 G HA3 -0.025 3.899 3.960 -0.060 0.000 0.216 69 G C 0.953 175.865 174.900 0.020 0.000 1.140 69 G CA 0.873 45.956 45.100 -0.028 0.000 0.801 69 G HN -0.374 7.687 8.290 -0.117 0.159 0.536 70 R N 0.186 120.604 120.500 -0.137 0.000 2.153 70 R HA -0.233 4.050 4.340 -0.096 0.000 0.218 70 R C 1.652 177.994 176.300 0.070 0.000 1.072 70 R CA 2.822 58.816 56.100 -0.177 0.000 0.990 70 R CB -0.072 29.849 30.300 -0.632 0.000 0.889 70 R HN 0.160 8.207 8.270 -0.213 0.095 0.452 71 E N 0.025 120.228 120.200 0.006 0.000 2.086 71 E HA -0.290 4.046 4.350 -0.023 0.000 0.205 71 E C -0.525 176.095 176.600 0.033 0.000 1.027 71 E CA 5.181 61.578 56.400 -0.005 0.000 0.830 71 E CB -1.960 27.704 29.700 -0.059 0.000 0.751 71 E HN -0.433 7.897 8.360 -0.049 0.000 0.456 72 P HA -0.081 4.270 4.420 -0.115 0.000 0.216 72 P C 1.560 178.814 177.300 -0.077 0.000 1.153 72 P CA 2.637 65.675 63.100 -0.103 0.000 0.844 72 P CB -0.297 31.270 31.700 -0.222 0.000 0.787 73 F N -1.992 118.014 119.950 0.093 0.000 2.134 73 F HA -0.285 4.335 4.527 0.155 0.000 0.299 73 F C 2.239 178.175 175.800 0.227 0.000 1.097 73 F CA 4.351 62.466 58.000 0.192 0.000 1.264 73 F CB -0.646 38.548 39.000 0.323 0.000 1.001 73 F HN -0.994 7.542 8.300 0.393 0.000 0.479 74 I N -0.595 120.236 120.570 0.436 0.000 2.127 74 I HA -0.683 3.862 4.170 0.422 -0.122 0.241 74 I C 1.855 178.145 176.117 0.288 0.000 1.075 74 I CA 4.882 66.418 61.300 0.393 0.000 1.334 74 I CB -0.388 37.833 38.000 0.368 0.000 1.040 74 I HN 0.680 9.145 8.210 0.425 0.000 0.405 75 R N -1.913 118.702 120.500 0.192 0.000 2.096 75 R HA -0.378 4.093 4.340 0.218 0.000 0.235 75 R C 2.734 179.171 176.300 0.230 0.000 1.127 75 R CA 3.482 59.683 56.100 0.168 0.000 0.968 75 R CB -0.307 30.017 30.300 0.039 0.000 0.861 75 R HN -0.438 7.914 8.270 0.137 0.000 0.440 76 M N 0.646 120.361 119.600 0.193 0.000 2.065 76 M HA -0.480 4.238 4.480 0.397 0.000 0.259 76 M C 2.148 178.632 176.300 0.307 0.000 1.069 76 M CA 4.108 59.574 55.300 0.277 0.000 1.110 76 M CB -0.119 32.580 32.600 0.163 0.000 1.328 76 M HN 0.108 8.389 8.290 0.124 0.083 0.405 77 Q N -1.613 118.300 119.800 0.188 0.000 2.084 77 Q HA -0.330 4.025 4.340 0.025 0.000 0.202 77 Q C 2.871 178.945 176.000 0.124 0.000 0.978 77 Q CA 3.041 58.866 55.803 0.037 0.000 0.844 77 Q CB 0.009 28.579 28.738 -0.280 0.000 0.898 77 Q HN -0.052 8.261 8.270 0.190 0.072 0.426 78 L N -0.930 120.444 121.223 0.250 0.000 1.988 78 L HA -0.297 4.211 4.340 0.280 0.000 0.207 78 L C 1.915 178.945 176.870 0.267 0.000 1.071 78 L CA 2.820 57.836 54.840 0.293 0.000 0.744 78 L CB -0.098 42.161 42.059 0.334 0.000 0.893 78 L HN 0.051 8.443 8.230 0.271 0.000 0.433 79 W N -0.682 120.705 121.300 0.144 0.000 2.331 79 W HA -0.455 4.285 4.660 0.133 0.000 0.291 79 W C 1.947 178.522 176.519 0.094 0.000 1.214 79 W CA 4.005 61.438 57.345 0.147 0.000 1.228 79 W CB -0.134 29.477 29.460 0.253 0.000 1.135 79 W HN 0.011 8.494 8.180 0.505 0.000 0.537 80 L N -2.297 119.043 121.223 0.194 0.000 1.990 80 L HA -0.526 3.717 4.340 -0.161 0.000 0.213 80 L C 1.783 178.549 176.870 -0.174 0.000 1.072 80 L CA 3.178 58.002 54.840 -0.026 0.000 0.755 80 L CB -0.291 41.827 42.059 0.099 0.000 0.889 80 L HN -0.617 7.791 8.230 0.359 0.038 0.432 81 S N -2.416 113.244 115.700 -0.068 0.000 2.444 81 S HA -0.051 4.367 4.470 -0.087 0.000 0.223 81 S C 1.300 175.853 174.600 -0.079 0.000 1.054 81 S CA 1.931 60.094 58.200 -0.061 0.000 0.947 81 S CB 0.844 64.053 63.200 0.015 0.000 0.850 81 S HN -0.376 7.943 8.310 0.016 0.000 0.527 82 D N -0.840 119.545 120.400 -0.025 0.000 2.144 82 D HA -0.129 4.515 4.640 0.007 0.000 0.199 82 D C 0.152 176.410 176.300 -0.069 0.000 0.984 82 D CA 2.429 56.428 54.000 -0.002 0.000 0.834 82 D CB 0.810 41.660 40.800 0.084 0.000 0.955 82 D HN 0.005 8.302 8.370 0.029 0.091 0.465 83 Q N -6.402 113.277 119.800 -0.202 0.000 2.264 83 Q HA -0.464 3.557 4.340 -0.776 -0.146 0.207 83 Q C -1.444 174.507 176.000 -0.081 0.000 0.702 83 Q CA 0.643 56.240 55.803 -0.343 0.000 1.411 83 Q CB -0.956 27.608 28.738 -0.289 0.000 1.717 83 Q HN -0.563 7.432 8.270 -0.239 0.132 0.683 84 L N -4.226 117.027 121.223 0.050 0.000 3.889 84 L HA -0.339 4.182 4.340 0.100 -0.121 0.559 84 L C 1.392 178.313 176.870 0.087 0.000 1.138 84 L CA 0.703 55.612 54.840 0.116 0.000 0.801 84 L CB -1.938 40.243 42.059 0.205 0.000 1.241 84 L HN -0.276 7.974 8.230 0.035 0.001 0.787 85 G N 0.556 109.384 108.800 0.047 0.000 3.316 85 G HA2 0.025 4.011 3.960 0.043 0.000 0.255 85 G HA3 0.025 3.997 3.960 0.018 0.000 0.255 85 G C -0.298 174.628 174.900 0.042 0.000 0.880 85 G CA -0.066 45.056 45.100 0.036 0.000 1.956 85 G HN 0.514 8.825 8.290 0.035 0.000 0.634 86 Q N 1.445 121.278 119.800 0.055 0.000 1.890 86 Q HA -0.229 4.136 4.340 0.040 0.000 0.208 86 Q C 0.216 176.241 176.000 0.041 0.000 0.982 86 Q CA 1.215 57.046 55.803 0.047 0.000 0.856 86 Q CB 0.599 29.368 28.738 0.052 0.000 0.915 86 Q HN 0.154 8.391 8.270 0.071 0.075 0.427 87 A N -2.698 120.151 122.820 0.048 0.000 2.540 87 A HA 0.209 4.550 4.320 0.035 0.000 0.297 87 A C -1.886 175.729 177.584 0.053 0.000 1.056 87 A CA 0.048 52.110 52.037 0.042 0.000 0.700 87 A CB 1.563 20.584 19.000 0.036 0.000 1.280 87 A HN 0.015 8.201 8.150 0.060 0.000 0.398 88 V N 1.170 121.112 119.914 0.047 0.000 2.876 88 V HA 0.210 4.367 4.120 0.062 0.000 0.312 88 V C 0.171 176.289 176.094 0.040 0.000 1.085 88 V CA -0.464 61.868 62.300 0.053 0.000 0.945 88 V CB 1.966 33.825 31.823 0.060 0.000 1.017 88 V HN 0.168 8.381 8.190 0.038 0.000 0.428 89 G N 2.616 111.440 108.800 0.039 0.000 2.363 89 G HA2 -0.126 3.852 3.960 0.030 0.000 0.213 89 G HA3 -0.126 3.849 3.960 0.026 0.000 0.213 89 G C -1.273 173.643 174.900 0.026 0.000 1.028 89 G CA -0.260 44.858 45.100 0.030 0.000 0.822 89 G HN 0.135 8.452 8.290 0.045 0.000 0.536 90 Q N 0.825 120.643 119.800 0.029 0.000 2.350 90 Q HA 0.258 4.610 4.340 0.020 0.000 0.255 90 Q C -1.361 174.653 176.000 0.024 0.000 0.951 90 Q CA -0.023 55.794 55.803 0.023 0.000 0.751 90 Q CB 1.238 29.988 28.738 0.019 0.000 1.296 90 Q HN -0.097 8.194 8.270 0.035 0.000 0.453 91 Q N 5.672 125.485 119.800 0.021 0.000 2.417 91 Q HA 0.197 4.550 4.340 0.023 0.000 0.241 91 Q C -1.565 174.443 176.000 0.013 0.000 1.008 91 Q CA -1.908 53.906 55.803 0.019 0.000 0.901 91 Q CB -0.061 28.688 28.738 0.017 0.000 1.259 91 Q HN 0.388 8.670 8.270 0.020 0.000 0.489 92 P HA -0.015 4.408 4.420 0.005 0.000 0.263 92 P C -0.334 176.969 177.300 0.005 0.000 1.601 92 P CA -0.549 62.554 63.100 0.006 0.000 1.161 92 P CB -0.978 30.724 31.700 0.003 0.000 1.730 93 G N 2.271 111.074 108.800 0.005 0.000 2.272 93 G HA2 -0.209 3.754 3.960 0.005 0.000 0.247 93 G HA3 -0.209 3.754 3.960 0.004 0.000 0.247 93 G C -1.232 173.669 174.900 0.002 0.000 1.272 93 G CA 0.606 45.709 45.100 0.004 0.000 0.921 93 G HN -0.287 8.006 8.290 0.006 0.000 0.495 94 A N 3.704 126.525 122.820 0.002 0.000 2.625 94 A HA -0.029 4.291 4.320 0.000 0.000 0.330 94 A C -1.937 175.647 177.584 0.000 0.000 0.829 94 A CA -0.513 51.524 52.037 0.000 0.000 0.560 94 A CB 0.716 19.715 19.000 -0.001 0.000 1.504 94 A HN -0.096 8.055 8.150 0.002 0.000 0.428 95 S N -0.261 115.439 115.700 -0.000 0.000 2.643 95 S HA 0.764 5.233 4.470 -0.001 0.000 0.266 95 S C -1.747 172.852 174.600 -0.001 0.000 1.130 95 S CA -0.032 58.167 58.200 -0.000 0.000 0.817 95 S CB 1.402 64.603 63.200 0.000 0.000 1.107 95 S HN 0.470 8.780 8.310 -0.001 0.000 0.471 96 S N -0.332 115.368 115.700 -0.001 0.000 2.550 96 S HA 0.609 5.079 4.470 -0.001 0.000 0.270 96 S C -1.642 172.957 174.600 -0.001 0.000 1.145 96 S CA -0.246 57.953 58.200 -0.002 0.000 0.852 96 S CB 1.956 65.155 63.200 -0.002 0.000 1.119 96 S HN 0.464 8.773 8.310 -0.001 0.000 0.465 97 G N 1.656 110.455 108.800 -0.001 0.000 2.511 97 G HA2 0.688 4.647 3.960 -0.001 0.000 0.318 97 G HA3 0.688 4.647 3.960 -0.001 0.000 0.318 97 G C -2.581 172.318 174.900 -0.001 0.000 1.210 97 G CA -0.985 44.114 45.100 -0.001 0.000 0.969 97 G HN 0.233 8.523 8.290 -0.001 0.000 0.484 98 P HA 0.463 4.881 4.420 -0.002 0.000 0.272 98 P C -1.479 175.821 177.300 -0.001 0.000 1.240 98 P CA -0.157 62.942 63.100 -0.002 0.000 0.791 98 P CB 2.081 33.780 31.700 -0.002 0.000 0.978 99 S N -0.246 115.453 115.700 -0.001 0.000 2.570 99 S HA 0.183 4.652 4.470 -0.001 0.000 0.270 99 S C -1.824 172.775 174.600 -0.001 0.000 1.149 99 S CA -0.445 57.754 58.200 -0.001 0.000 0.837 99 S CB 1.589 64.789 63.200 -0.001 0.000 1.124 99 S HN -0.040 8.269 8.310 -0.002 0.000 0.465 100 S N 2.429 118.128 115.700 -0.001 0.000 2.937 100 S HA 0.271 4.740 4.470 -0.001 0.000 0.252 100 S C -0.985 173.614 174.600 -0.001 0.000 1.022 100 S CA 0.044 58.243 58.200 -0.001 0.000 1.079 100 S CB 0.498 63.698 63.200 -0.001 0.000 1.035 100 S HN 0.491 8.801 8.310 -0.001 0.000 0.594 101 G N 0.000 108.799 108.800 -0.001 0.000 5.446 101 G HA2 0.000 nan 3.960 nan 0.000 0.244 101 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 101 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 101 G HN 0.000 8.289 8.290 -0.001 0.000 0.925