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 2jt4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASKSKKRGI VQYDFMAESQ DELTIKSGDK VYILDDKKSK DWWMCQLVDS DATA SEQUENCE GKSGLVPAQF IEPVRDKKHT E 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 4.469 4.480 -0.018 0.000 0.000 1 M C 0.000 176.285 176.300 -0.024 0.000 0.000 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.000 1 M CB 0.000 32.583 32.600 -0.028 0.000 0.000 2 A N 1.742 124.548 122.820 -0.022 0.000 1.997 2 A HA 0.147 4.454 4.320 -0.023 0.000 0.212 2 A C 0.694 178.260 177.584 -0.030 0.000 1.178 2 A CA 0.977 53.000 52.037 -0.023 0.000 0.698 2 A CB 0.488 19.477 19.000 -0.018 0.000 0.842 2 A HN 0.353 8.491 8.150 -0.020 0.000 0.458 3 S N 1.210 116.890 115.700 -0.032 0.000 4.069 3 S HA -0.012 4.434 4.470 -0.039 0.000 0.192 3 S C -0.247 174.317 174.600 -0.061 0.000 1.441 3 S CA 0.158 58.333 58.200 -0.041 0.000 0.994 3 S CB -1.441 61.738 63.200 -0.034 0.000 1.456 3 S HN 0.227 8.521 8.310 -0.028 0.000 0.458 4 K N 0.912 121.276 120.400 -0.061 0.000 2.379 4 K HA 0.067 4.330 4.320 -0.096 0.000 0.194 4 K C 0.342 176.886 176.600 -0.094 0.000 1.031 4 K CA 0.482 56.722 56.287 -0.078 0.000 1.037 4 K CB 0.012 32.478 32.500 -0.057 0.000 0.824 4 K HN -0.181 7.980 8.250 -0.048 0.060 0.516 5 S N 1.285 116.941 115.700 -0.074 0.000 3.036 5 S HA 0.004 4.434 4.470 -0.067 0.000 0.301 5 S C -0.892 173.660 174.600 -0.080 0.000 1.205 5 S CA -0.577 57.583 58.200 -0.067 0.000 0.999 5 S CB -0.616 62.558 63.200 -0.043 0.000 1.337 5 S HN -0.085 8.147 8.310 -0.061 0.041 0.515 6 K N 8.496 128.816 120.400 -0.134 0.000 2.231 6 K HA 0.056 4.323 4.320 -0.088 0.000 0.275 6 K C -0.749 175.864 176.600 0.021 0.000 1.105 6 K CA -0.655 55.540 56.287 -0.154 0.000 0.931 6 K CB 0.108 32.250 32.500 -0.596 0.000 1.296 6 K HN -0.386 7.769 8.250 -0.159 0.000 0.446 7 K N 3.719 124.156 120.400 0.062 0.000 2.416 7 K HA -0.117 4.248 4.320 0.075 0.000 0.283 7 K C -0.270 176.438 176.600 0.180 0.000 1.037 7 K CA 0.244 56.584 56.287 0.089 0.000 0.995 7 K CB 0.509 33.027 32.500 0.030 0.000 0.938 7 K HN -0.022 8.244 8.250 0.027 0.000 0.475 8 R N 2.994 123.599 120.500 0.175 0.000 2.308 8 R HA 0.288 4.881 4.340 0.228 -0.117 0.305 8 R C 0.220 176.575 176.300 0.091 0.000 1.053 8 R CA -0.167 56.033 56.100 0.166 0.000 0.957 8 R CB 1.668 32.054 30.300 0.143 0.000 1.022 8 R HN 0.290 8.638 8.270 0.131 0.000 0.461 9 G N 1.815 110.651 108.800 0.060 0.000 2.605 9 G HA2 0.870 5.031 3.960 0.070 0.000 0.296 9 G HA3 0.870 4.892 3.960 0.102 0.000 0.296 9 G C -2.957 171.957 174.900 0.022 0.000 1.304 9 G CA -1.160 43.979 45.100 0.065 0.000 0.941 9 G HN 0.854 9.160 8.290 0.027 0.000 0.475 10 I N -0.271 120.318 120.570 0.032 0.000 2.433 10 I HA 0.329 4.491 4.170 -0.014 0.000 0.292 10 I C -1.357 174.773 176.117 0.023 0.000 1.001 10 I CA -1.126 60.177 61.300 0.006 0.000 1.119 10 I CB 3.613 41.607 38.000 -0.011 0.000 1.289 10 I HN 0.982 9.094 8.210 0.052 0.129 0.438 11 V N 6.951 126.878 119.914 0.021 0.000 2.455 11 V HA 0.179 4.497 4.120 0.079 -0.150 0.273 11 V C -0.207 175.880 176.094 -0.011 0.000 1.045 11 V CA -0.365 61.962 62.300 0.045 0.000 0.976 11 V CB 1.201 33.070 31.823 0.077 0.000 0.993 11 V HN -0.037 8.156 8.190 0.006 0.000 0.475 12 Q N 9.519 129.290 119.800 -0.048 0.000 2.226 12 Q HA 0.113 4.339 4.340 -0.191 0.000 0.199 12 Q C 0.662 176.448 176.000 -0.357 0.000 0.945 12 Q CA 0.945 56.614 55.803 -0.224 0.000 0.861 12 Q CB 1.188 29.738 28.738 -0.313 0.000 0.953 12 Q HN 0.397 8.677 8.270 0.017 0.000 0.490 13 Y N -0.924 119.261 120.300 -0.193 0.000 2.320 13 Y HA -0.031 4.377 4.550 -0.237 0.000 0.334 13 Y C -1.139 174.745 175.900 -0.027 0.000 1.055 13 Y CA 0.159 58.096 58.100 -0.273 0.000 1.143 13 Y CB 0.619 38.545 38.460 -0.890 0.000 1.193 13 Y HN -0.876 7.411 8.280 0.011 0.000 0.477 14 D N 3.921 124.407 120.400 0.142 0.000 2.402 14 D HA -0.005 4.945 4.640 0.149 -0.221 0.235 14 D C -1.286 175.177 176.300 0.272 0.000 1.226 14 D CA 0.407 54.503 54.000 0.160 0.000 0.918 14 D CB 0.095 40.941 40.800 0.075 0.000 1.043 14 D HN 0.223 8.646 8.370 0.087 0.000 0.506 15 F N 8.364 128.416 119.950 0.171 0.000 2.402 15 F HA 0.360 5.002 4.527 0.191 0.000 0.355 15 F C -2.136 173.741 175.800 0.127 0.000 1.123 15 F CA -1.530 56.587 58.000 0.194 0.000 1.021 15 F CB 2.764 41.935 39.000 0.285 0.000 1.160 15 F HN 0.535 9.066 8.300 0.386 0.000 0.451 16 M N 7.594 126.898 119.600 -0.494 0.000 2.108 16 M HA 0.138 4.487 4.480 -0.218 0.000 0.354 16 M C -1.308 174.561 176.300 -0.718 0.000 1.229 16 M CA -2.221 52.827 55.300 -0.421 0.000 1.081 16 M CB -0.717 31.743 32.600 -0.233 0.000 1.606 16 M HN 0.310 8.341 8.290 -0.431 0.000 0.467 17 A N 4.900 127.497 122.820 -0.371 0.000 2.301 17 A HA 0.056 4.185 4.320 -0.319 0.000 0.298 17 A C -0.798 176.730 177.584 -0.093 0.000 1.185 17 A CA -0.709 51.214 52.037 -0.190 0.000 0.830 17 A CB 1.542 20.593 19.000 0.087 0.000 1.112 17 A HN 0.163 8.202 8.150 -0.184 0.000 0.508 18 E N 1.827 121.992 120.200 -0.058 0.000 2.276 18 E HA 0.047 4.372 4.350 -0.041 0.000 0.193 18 E C 0.477 177.075 176.600 -0.002 0.000 0.983 18 E CA 0.244 56.626 56.400 -0.031 0.000 0.861 18 E CB 0.880 30.564 29.700 -0.026 0.000 0.817 18 E HN 0.186 8.652 8.360 -0.040 -0.130 0.485 19 S N 0.157 115.868 115.700 0.019 0.000 2.617 19 S HA 0.223 4.696 4.470 0.005 0.000 0.283 19 S C 1.119 175.736 174.600 0.029 0.000 1.189 19 S CA -0.774 57.435 58.200 0.015 0.000 1.036 19 S CB 1.224 64.426 63.200 0.002 0.000 1.014 19 S HN -0.116 8.531 8.310 0.038 -0.313 0.522 20 Q N 2.491 122.302 119.800 0.019 0.000 2.230 20 Q HA -0.256 4.105 4.340 0.035 0.000 0.202 20 Q C 0.615 176.638 176.000 0.037 0.000 0.963 20 Q CA 2.647 58.466 55.803 0.028 0.000 0.866 20 Q CB 0.077 28.826 28.738 0.018 0.000 0.931 20 Q HN 0.491 8.766 8.270 0.009 0.000 0.452 21 D N -3.263 117.151 120.400 0.023 0.000 2.312 21 D HA -0.110 4.546 4.640 0.028 0.000 0.211 21 D C -0.333 176.000 176.300 0.056 0.000 0.964 21 D CA 1.022 55.034 54.000 0.020 0.000 0.877 21 D CB 0.287 41.074 40.800 -0.023 0.000 0.924 21 D HN 0.268 8.618 8.370 0.009 0.025 0.515 22 E N -2.407 117.847 120.200 0.089 0.000 2.248 22 E HA 0.164 4.854 4.350 0.227 -0.204 0.272 22 E C -1.012 175.715 176.600 0.211 0.000 1.008 22 E CA -1.117 55.403 56.400 0.200 0.000 0.856 22 E CB 1.633 31.497 29.700 0.272 0.000 1.120 22 E HN -0.733 7.493 8.360 0.067 0.175 0.397 23 L N 3.130 124.521 121.223 0.280 0.000 2.287 23 L HA 0.319 4.759 4.340 0.166 0.000 0.287 23 L C -0.973 176.059 176.870 0.271 0.000 1.022 23 L CA -1.126 53.850 54.840 0.227 0.000 0.814 23 L CB 1.963 44.143 42.059 0.202 0.000 1.217 23 L HN 0.019 8.462 8.230 0.355 0.000 0.420 24 T N 8.968 123.621 114.554 0.164 0.000 2.750 24 T HA -0.015 4.621 4.350 0.118 -0.215 0.286 24 T C -0.332 174.456 174.700 0.146 0.000 0.911 24 T CA 1.789 63.961 62.100 0.121 0.000 1.130 24 T CB -0.355 68.537 68.868 0.040 0.000 0.873 24 T HN 0.327 8.641 8.240 0.124 0.000 0.536 25 I N 1.814 122.513 120.570 0.216 0.000 2.330 25 I HA 0.405 4.656 4.170 0.135 0.000 0.289 25 I C -1.785 174.422 176.117 0.150 0.000 1.001 25 I CA -1.703 59.709 61.300 0.187 0.000 1.193 25 I CB 1.317 39.460 38.000 0.237 0.000 1.345 25 I HN 0.745 9.134 8.210 0.298 0.000 0.461 26 K N 7.697 128.150 120.400 0.088 0.000 2.258 26 K HA 0.133 4.664 4.320 0.064 -0.172 0.284 26 K C -0.001 176.624 176.600 0.041 0.000 1.051 26 K CA -1.125 55.197 56.287 0.057 0.000 0.923 26 K CB 1.340 33.859 32.500 0.031 0.000 1.046 26 K HN 0.521 8.816 8.250 0.074 0.000 0.474 27 S N 5.205 120.922 115.700 0.029 0.000 2.546 27 S HA -0.509 4.079 4.470 -0.008 -0.123 0.290 27 S C 0.975 175.559 174.600 -0.027 0.000 1.262 27 S CA 1.970 60.163 58.200 -0.012 0.000 1.083 27 S CB -0.185 62.989 63.200 -0.043 0.000 0.859 27 S HN 0.203 8.909 8.310 0.036 -0.374 0.495 28 G N 7.880 116.659 108.800 -0.035 0.000 2.201 28 G HA2 -0.398 3.532 3.960 -0.051 0.000 0.212 28 G HA3 -0.398 3.539 3.960 -0.039 0.000 0.212 28 G C -1.065 173.816 174.900 -0.031 0.000 0.994 28 G CA -0.358 44.718 45.100 -0.040 0.000 0.644 28 G HN 0.623 8.892 8.290 -0.034 0.000 0.508 29 D N 0.196 120.584 120.400 -0.021 0.000 2.469 29 D HA 0.233 4.855 4.640 -0.030 0.000 0.278 29 D C -0.978 175.295 176.300 -0.045 0.000 1.231 29 D CA -0.607 53.377 54.000 -0.027 0.000 1.075 29 D CB 1.668 42.460 40.800 -0.013 0.000 1.121 29 D HN -0.385 7.922 8.370 -0.010 0.057 0.571 30 K N -1.984 118.370 120.400 -0.076 0.000 2.270 30 K HA 0.388 4.646 4.320 -0.104 0.000 0.255 30 K C -0.712 175.774 176.600 -0.190 0.000 0.936 30 K CA -1.494 54.710 56.287 -0.137 0.000 0.809 30 K CB 1.860 34.248 32.500 -0.187 0.000 1.131 30 K HN -0.023 8.184 8.250 -0.072 0.000 0.427 31 V N -1.806 117.994 119.914 -0.191 0.000 2.876 31 V HA 0.819 4.990 4.120 -0.195 -0.167 0.312 31 V C -1.945 174.033 176.094 -0.194 0.000 1.085 31 V CA -2.930 59.275 62.300 -0.159 0.000 0.945 31 V CB 3.058 34.888 31.823 0.012 0.000 1.017 31 V HN 0.636 8.739 8.190 -0.145 0.000 0.428 32 Y N 2.070 122.409 120.300 0.064 0.000 2.330 32 Y HA 0.361 5.075 4.550 0.045 -0.137 0.336 32 Y C 0.523 176.457 175.900 0.057 0.000 1.036 32 Y CA -1.519 56.611 58.100 0.051 0.000 1.125 32 Y CB 1.418 39.900 38.460 0.037 0.000 1.194 32 Y HN 0.845 9.010 8.280 0.011 0.121 0.469 33 I N 3.921 124.616 120.570 0.208 0.000 2.347 33 I HA -0.141 4.228 4.170 0.135 -0.118 0.294 33 I C -0.202 175.951 176.117 0.060 0.000 1.090 33 I CA 0.959 62.325 61.300 0.110 0.000 1.314 33 I CB -1.476 36.544 38.000 0.034 0.000 1.423 33 I HN 1.030 9.262 8.210 0.222 0.112 0.503 34 L N 7.306 128.567 121.223 0.063 0.000 2.022 34 L HA -0.063 4.289 4.340 0.020 0.000 0.204 34 L C 0.301 177.155 176.870 -0.027 0.000 1.076 34 L CA 1.551 56.407 54.840 0.027 0.000 0.749 34 L CB 0.512 42.602 42.059 0.052 0.000 0.903 34 L HN 0.491 8.681 8.230 0.098 0.098 0.439 35 D N -2.360 118.017 120.400 -0.039 0.000 2.780 35 D HA 0.204 4.767 4.640 -0.128 0.000 0.242 35 D C -1.621 174.530 176.300 -0.248 0.000 1.135 35 D CA -0.622 53.315 54.000 -0.106 0.000 0.859 35 D CB 2.500 43.273 40.800 -0.045 0.000 1.530 35 D HN -0.808 7.566 8.370 0.008 0.000 0.493 36 D N 2.479 122.607 120.400 -0.454 0.000 2.539 36 D HA 0.040 3.749 4.640 -1.551 0.000 0.232 36 D C -0.542 175.348 176.300 -0.683 0.000 1.256 36 D CA 0.004 53.351 54.000 -1.088 0.000 0.810 36 D CB 1.258 41.236 40.800 -1.369 0.000 1.090 36 D HN 0.311 8.483 8.370 -0.330 0.000 0.519 37 K N -2.149 118.077 120.400 -0.290 0.000 2.491 37 K HA 0.194 4.462 4.320 -0.085 0.000 0.211 37 K C 0.801 177.385 176.600 -0.027 0.000 1.210 37 K CA 0.045 56.260 56.287 -0.119 0.000 1.003 37 K CB 1.079 33.516 32.500 -0.104 0.000 1.009 37 K HN -0.190 8.252 8.250 -0.240 -0.335 0.577 38 K N 1.904 122.291 120.400 -0.021 0.000 2.057 38 K HA -0.187 4.141 4.320 0.015 0.000 0.207 38 K C -0.434 176.211 176.600 0.074 0.000 1.049 38 K CA 2.127 58.429 56.287 0.025 0.000 0.931 38 K CB 0.318 32.834 32.500 0.027 0.000 0.714 38 K HN 0.419 8.992 8.250 -0.064 -0.362 0.440 39 S N -6.714 109.070 115.700 0.139 0.000 2.595 39 S HA 0.274 4.832 4.470 0.147 0.000 0.281 39 S C -1.376 173.421 174.600 0.328 0.000 1.117 39 S CA -1.009 57.312 58.200 0.203 0.000 0.873 39 S CB 3.039 66.371 63.200 0.220 0.000 1.108 39 S HN -0.738 7.654 8.310 0.137 0.000 0.477 40 K N -0.933 119.625 120.400 0.262 0.000 2.214 40 K HA -0.012 4.579 4.320 0.452 0.000 0.201 40 K C 0.158 176.822 176.600 0.107 0.000 1.049 40 K CA 1.112 57.561 56.287 0.270 0.000 0.978 40 K CB 0.039 32.628 32.500 0.148 0.000 0.842 40 K HN 0.223 8.588 8.250 0.192 0.000 0.474 41 D N -0.912 119.523 120.400 0.059 0.000 2.120 41 D HA -0.010 4.468 4.640 -0.269 0.000 0.202 41 D C -0.320 175.774 176.300 -0.343 0.000 0.972 41 D CA 2.354 56.271 54.000 -0.137 0.000 0.837 41 D CB 0.451 41.275 40.800 0.040 0.000 0.989 41 D HN -0.175 8.282 8.370 0.145 0.000 0.469 42 W N -2.232 118.994 121.300 -0.123 0.000 2.529 42 W HA 0.347 5.045 4.660 -0.251 -0.188 0.321 42 W C -0.892 175.729 176.519 0.170 0.000 1.047 42 W CA -0.699 56.585 57.345 -0.101 0.000 1.216 42 W CB 1.706 31.125 29.460 -0.067 0.000 1.357 42 W HN -0.570 7.837 8.180 0.378 0.000 0.489 43 W N 0.032 121.400 121.300 0.113 0.000 2.655 43 W HA 0.404 5.115 4.660 0.086 0.000 0.358 43 W C -1.000 175.581 176.519 0.103 0.000 1.100 43 W CA -2.787 54.607 57.345 0.082 0.000 1.195 43 W CB 3.214 32.694 29.460 0.033 0.000 1.403 43 W HN 1.211 9.385 8.180 0.168 0.107 0.589 44 M N -0.117 119.663 119.600 0.300 0.000 2.063 44 M HA 0.401 5.173 4.480 0.203 -0.171 0.348 44 M C -0.960 175.453 176.300 0.188 0.000 1.180 44 M CA -1.020 54.398 55.300 0.196 0.000 1.059 44 M CB -1.477 31.193 32.600 0.116 0.000 1.544 44 M HN 0.534 8.968 8.290 0.239 0.000 0.447 45 C N 3.707 123.124 119.300 0.194 0.000 2.614 45 C HA 0.934 5.721 4.460 0.180 -0.219 0.320 45 C C -1.723 173.363 174.990 0.159 0.000 1.200 45 C CA -1.627 57.499 59.018 0.181 0.000 1.700 45 C CB 4.591 32.443 27.740 0.187 0.000 2.275 45 C HN 0.962 9.311 8.230 0.197 0.000 0.492 46 Q N 2.050 121.951 119.800 0.168 0.000 2.321 46 Q HA 0.693 5.329 4.340 0.139 -0.213 0.270 46 Q C -0.991 175.083 176.000 0.122 0.000 1.032 46 Q CA -1.982 53.920 55.803 0.166 0.000 0.784 46 Q CB 3.591 32.459 28.738 0.217 0.000 1.264 46 Q HN 0.691 8.968 8.270 0.187 0.105 0.448 47 L N 7.916 129.190 121.223 0.086 0.000 2.513 47 L HA -0.168 4.306 4.340 -0.015 -0.144 0.272 47 L C 1.080 177.961 176.870 0.017 0.000 1.187 47 L CA 1.166 56.022 54.840 0.028 0.000 0.895 47 L CB -0.397 41.688 42.059 0.044 0.000 1.147 47 L HN 0.979 9.268 8.230 0.098 0.000 0.483 48 V N 5.356 125.197 119.914 -0.121 0.000 2.332 48 V HA -0.377 3.756 4.120 0.022 0.000 0.248 48 V C 1.131 177.251 176.094 0.043 0.000 1.055 48 V CA 3.700 65.931 62.300 -0.114 0.000 1.038 48 V CB -0.243 31.381 31.823 -0.331 0.000 0.651 48 V HN 0.434 8.511 8.190 -0.189 0.000 0.450 49 D N -1.752 118.654 120.400 0.011 0.000 2.197 49 D HA -0.086 4.579 4.640 0.041 0.000 0.212 49 D C 1.803 178.127 176.300 0.040 0.000 0.963 49 D CA 1.968 55.985 54.000 0.029 0.000 0.864 49 D CB 0.776 41.583 40.800 0.012 0.000 1.009 49 D HN -0.037 8.321 8.370 -0.019 0.000 0.479 50 S N -1.234 114.489 115.700 0.037 0.000 2.406 50 S HA -0.161 4.331 4.470 0.036 0.000 0.228 50 S C 1.201 175.833 174.600 0.054 0.000 1.020 50 S CA 1.268 59.492 58.200 0.041 0.000 0.965 50 S CB 0.481 63.705 63.200 0.040 0.000 0.798 50 S HN -0.068 8.259 8.310 0.028 0.000 0.488 51 G N 0.640 109.483 108.800 0.072 0.000 2.162 51 G HA2 -0.398 3.694 3.960 0.117 0.000 0.260 51 G HA3 -0.398 3.607 3.960 0.074 0.000 0.260 51 G C -1.732 173.217 174.900 0.081 0.000 0.976 51 G CA 0.532 45.684 45.100 0.087 0.000 0.655 51 G HN -0.181 8.026 8.290 0.073 0.127 0.533 52 K N 0.140 120.585 120.400 0.075 0.000 2.276 52 K HA 0.045 4.405 4.320 0.066 0.000 0.283 52 K C -1.118 175.537 176.600 0.091 0.000 1.044 52 K CA -0.182 56.149 56.287 0.074 0.000 0.944 52 K CB 0.674 33.215 32.500 0.067 0.000 1.012 52 K HN -0.210 8.015 8.250 0.070 0.067 0.472 53 S N 1.590 117.343 115.700 0.089 0.000 2.537 53 S HA 0.935 5.682 4.470 0.117 -0.206 0.301 53 S C -0.362 174.300 174.600 0.103 0.000 1.092 53 S CA -1.293 56.968 58.200 0.102 0.000 1.048 53 S CB 2.781 66.036 63.200 0.091 0.000 1.053 53 S HN 0.208 8.563 8.310 0.076 0.000 0.501 54 G N 0.318 109.193 108.800 0.126 0.000 2.342 54 G HA2 0.184 4.245 3.960 0.109 0.000 0.297 54 G HA3 0.184 4.229 3.960 0.142 0.000 0.297 54 G C -2.930 172.079 174.900 0.182 0.000 1.313 54 G CA 0.307 45.489 45.100 0.136 0.000 0.830 54 G HN 0.577 8.949 8.290 0.137 0.000 0.506 55 L N 0.212 121.560 121.223 0.208 0.000 2.305 55 L HA 0.926 5.708 4.340 0.303 -0.260 0.281 55 L C 0.138 177.271 176.870 0.438 0.000 1.085 55 L CA -0.981 54.052 54.840 0.322 0.000 0.813 55 L CB 0.102 42.316 42.059 0.258 0.000 1.157 55 L HN 0.329 8.546 8.230 0.167 0.113 0.436 56 V N -2.137 117.957 119.914 0.300 0.000 3.078 56 V HA 0.671 4.691 4.120 -0.167 0.000 0.311 56 V C -2.720 173.035 176.094 -0.565 0.000 1.138 56 V CA -3.968 58.273 62.300 -0.098 0.000 1.007 56 V CB 2.374 34.175 31.823 -0.036 0.000 1.045 56 V HN 0.800 9.167 8.190 0.294 0.000 0.432 57 P HA 0.122 3.766 4.420 -1.563 -0.162 0.267 57 P C 0.217 176.963 177.300 -0.923 0.000 1.205 57 P CA -0.129 62.114 63.100 -1.429 0.000 0.765 57 P CB -0.223 30.209 31.700 -2.113 0.000 0.828 58 A N 6.165 128.366 122.820 -1.031 0.000 1.892 58 A HA -0.346 2.843 4.320 -1.884 0.000 0.218 58 A C 1.386 178.493 177.584 -0.796 0.000 1.188 58 A CA 3.405 54.590 52.037 -1.420 0.000 0.631 58 A CB -0.142 17.880 19.000 -1.629 0.000 0.822 58 A HN 0.699 8.230 8.150 -1.032 0.000 0.447 59 Q N -4.850 114.687 119.800 -0.438 0.000 2.291 59 Q HA -0.094 4.157 4.340 -0.148 0.000 0.211 59 Q C -0.101 176.011 176.000 0.187 0.000 0.925 59 Q CA 0.986 56.718 55.803 -0.119 0.000 0.949 59 Q CB -1.275 27.409 28.738 -0.089 0.000 1.015 59 Q HN 0.043 8.014 8.270 -0.498 0.000 0.477 60 F N -1.468 118.338 119.950 -0.241 0.000 2.731 60 F HA 0.138 4.797 4.527 0.219 0.000 0.298 60 F C -1.413 174.394 175.800 0.012 0.000 1.106 60 F CA -1.019 56.958 58.000 -0.038 0.000 1.329 60 F CB 1.958 40.855 39.000 -0.170 0.000 1.100 60 F HN -0.230 7.859 8.300 -0.003 0.209 0.592 61 I N -1.454 119.195 120.570 0.132 0.000 2.389 61 I HA 0.347 4.717 4.170 0.131 -0.121 0.288 61 I C -1.628 174.572 176.117 0.137 0.000 0.999 61 I CA -2.433 58.949 61.300 0.138 0.000 1.129 61 I CB 0.649 38.768 38.000 0.198 0.000 1.288 61 I HN -0.692 7.490 8.210 0.030 0.047 0.444 62 E N 7.397 127.663 120.200 0.110 0.000 2.145 62 E HA 0.519 4.945 4.350 0.126 0.000 0.262 62 E C -2.237 174.423 176.600 0.101 0.000 0.883 62 E CA -4.259 52.201 56.400 0.100 0.000 0.748 62 E CB 2.905 32.637 29.700 0.052 0.000 1.140 62 E HN 0.717 9.129 8.360 0.088 0.000 0.417 63 P HA -0.136 4.465 4.420 0.103 -0.120 0.265 63 P C -1.539 175.804 177.300 0.073 0.000 1.193 63 P CA -0.130 63.031 63.100 0.102 0.000 0.765 63 P CB 0.349 32.112 31.700 0.105 0.000 0.823 64 V N 3.948 123.899 119.914 0.061 0.000 2.881 64 V HA -0.219 3.929 4.120 0.046 0.000 0.303 64 V C 1.476 177.605 176.094 0.060 0.000 1.070 64 V CA 0.671 63.001 62.300 0.051 0.000 1.074 64 V CB 1.731 33.577 31.823 0.038 0.000 1.012 64 V HN -0.164 7.956 8.190 0.064 0.108 0.482 65 R N 5.491 126.033 120.500 0.069 0.000 2.991 65 R HA -0.412 3.991 4.340 0.105 0.000 0.236 65 R C 0.323 176.662 176.300 0.065 0.000 0.788 65 R CA 2.334 58.481 56.100 0.077 0.000 1.764 65 R CB -1.846 28.492 30.300 0.062 0.000 1.289 65 R HN 0.691 9.004 8.270 0.071 0.000 0.583 66 D N -0.414 120.021 120.400 0.058 0.000 2.182 66 D HA -0.218 4.447 4.640 0.041 0.000 0.193 66 D C 0.744 177.073 176.300 0.049 0.000 0.999 66 D CA 2.518 56.548 54.000 0.050 0.000 0.850 66 D CB 0.233 41.067 40.800 0.057 0.000 0.994 66 D HN 0.192 8.457 8.370 0.059 0.140 0.450 67 K N -5.590 114.844 120.400 0.055 0.000 2.501 67 K HA 0.273 4.618 4.320 0.042 0.000 0.204 67 K C 0.041 176.676 176.600 0.058 0.000 1.067 67 K CA -1.537 54.780 56.287 0.050 0.000 1.060 67 K CB 0.769 33.296 32.500 0.046 0.000 0.873 67 K HN -0.384 7.902 8.250 0.061 0.000 0.540 68 K N -2.341 118.102 120.400 0.072 0.000 2.356 68 K HA -0.035 4.319 4.320 0.056 0.000 0.195 68 K C -0.441 176.247 176.600 0.147 0.000 1.037 68 K CA 0.729 57.062 56.287 0.076 0.000 1.014 68 K CB 0.645 33.176 32.500 0.051 0.000 0.815 68 K HN 0.054 8.349 8.250 0.074 0.000 0.507 69 H N -0.754 118.320 119.070 0.007 0.000 3.198 69 H HA 0.282 5.107 4.556 0.002 -0.268 0.317 69 H C -1.007 174.325 175.328 0.006 0.000 1.178 69 H CA 0.200 56.251 56.048 0.005 0.000 1.609 69 H CB 0.673 30.438 29.762 0.005 0.000 1.819 69 H HN -0.595 7.738 8.280 0.146 0.035 0.533 70 T N 4.261 118.756 114.554 -0.099 0.000 3.084 70 T HA 0.163 4.424 4.350 -0.150 0.000 0.270 70 T C -0.288 174.283 174.700 -0.216 0.000 1.008 70 T CA -0.006 62.009 62.100 -0.142 0.000 0.900 70 T CB 0.625 69.464 68.868 -0.049 0.000 1.084 70 T HN 0.051 8.290 8.240 -0.002 0.000 0.538 71 E N 0.000 119.989 120.200 -0.352 0.000 0.000 71 E HA 0.000 4.277 4.350 -0.122 0.000 0.000 71 E CA 0.000 56.260 56.400 -0.233 0.000 0.000 71 E CB 0.000 29.695 29.700 -0.008 0.000 0.000 71 E HN 0.000 7.999 8.360 -0.466 0.081 0.000