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 1yvc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAFGKPAMKN VPVEAGKEYE VTIEDMGKGG DGIARIDGFV VFVPNAEKGS DATA SEQUENCE VINVKVTAVK EKFAFAERVL 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 4.478 4.480 -0.003 0.000 0.000 1 M C 0.000 176.244 176.300 -0.094 0.000 0.000 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.000 1 M CB 0.000 32.601 32.600 0.002 0.000 0.000 2 A N 4.209 126.961 122.820 -0.112 0.000 2.491 2 A HA 0.376 4.380 4.320 -0.525 0.000 0.293 2 A C -1.067 176.408 177.584 -0.183 0.000 1.047 2 A CA 0.079 51.946 52.037 -0.283 0.000 0.735 2 A CB 1.710 20.577 19.000 -0.221 0.000 1.281 2 A HN 0.079 8.203 8.150 -0.043 0.000 0.398 3 F N 2.538 122.489 119.950 0.001 0.000 2.560 3 F HA 0.272 4.799 4.527 0.001 0.000 0.338 3 F C 0.262 176.063 175.800 0.001 0.000 1.201 3 F CA -1.968 56.033 58.000 0.001 0.000 1.291 3 F CB -1.736 37.264 39.000 0.001 0.000 1.627 3 F HN 0.837 8.258 8.300 -1.464 0.000 0.588 4 G N 3.331 112.147 108.800 0.028 0.000 3.586 4 G HA2 -0.367 3.603 3.960 0.017 0.000 0.212 4 G HA3 -0.367 3.635 3.960 0.070 0.000 0.212 4 G C -0.939 173.923 174.900 -0.063 0.000 1.411 4 G CA 0.174 45.283 45.100 0.015 0.000 0.898 4 G HN -0.160 8.083 8.290 0.001 0.048 0.575 5 K N 1.315 121.636 120.400 -0.132 0.000 2.508 5 K HA 0.363 4.592 4.320 -0.151 0.000 0.260 5 K C -3.056 173.325 176.600 -0.364 0.000 0.949 5 K CA -3.244 52.940 56.287 -0.172 0.000 0.834 5 K CB 2.766 35.225 32.500 -0.069 0.000 1.365 5 K HN -0.461 7.665 8.250 -0.114 0.055 0.437 6 P HA 0.077 4.172 4.420 -0.542 0.000 0.268 6 P C -0.896 176.301 177.300 -0.172 0.000 1.541 6 P CA -0.260 62.648 63.100 -0.321 0.000 1.093 6 P CB -1.177 30.410 31.700 -0.189 0.000 1.551 7 A N 3.653 126.394 122.820 -0.131 0.000 6.366 7 A HA -0.261 4.178 4.320 0.197 0.000 0.248 7 A C -0.983 176.628 177.584 0.045 0.000 2.181 7 A CA 0.946 53.018 52.037 0.058 0.000 0.702 7 A CB -0.602 18.424 19.000 0.042 0.000 1.003 7 A HN -0.173 7.780 8.150 -0.329 0.000 0.367 8 M N 2.164 121.794 119.600 0.051 0.000 2.853 8 M HA 0.050 4.554 4.480 0.040 0.000 0.274 8 M C -0.947 175.364 176.300 0.019 0.000 1.289 8 M CA -0.214 55.109 55.300 0.038 0.000 1.031 8 M CB -0.271 32.355 32.600 0.044 0.000 1.352 8 M HN -0.236 8.088 8.290 0.055 0.000 0.485 9 K N -1.506 118.896 120.400 0.004 0.000 3.281 9 K HA -0.351 3.961 4.320 -0.014 0.000 0.295 9 K C -1.413 175.183 176.600 -0.007 0.000 1.233 9 K CA 1.083 57.368 56.287 -0.004 0.000 0.866 9 K CB -1.468 31.035 32.500 0.005 0.000 1.265 9 K HN -0.509 7.634 8.250 -0.003 0.106 0.482 10 N N -2.617 116.078 118.700 -0.009 0.000 2.385 10 N HA -0.193 4.536 4.740 -0.018 0.000 0.290 10 N C -1.086 174.394 175.510 -0.050 0.000 1.440 10 N CA 0.840 53.876 53.050 -0.024 0.000 0.633 10 N CB 0.322 38.794 38.487 -0.025 0.000 0.927 10 N HN -0.039 8.301 8.380 -0.002 0.039 0.496 11 V N 2.683 122.553 119.914 -0.073 0.000 2.508 11 V HA 0.009 4.039 4.120 -0.150 0.000 0.281 11 V C -0.402 175.540 176.094 -0.252 0.000 1.041 11 V CA -2.282 59.918 62.300 -0.167 0.000 1.016 11 V CB 0.226 31.948 31.823 -0.168 0.000 0.984 11 V HN 0.047 8.207 8.190 -0.049 0.000 0.478 12 P HA -0.033 4.252 4.420 -0.225 0.000 0.221 12 P C -1.196 175.837 177.300 -0.446 0.000 1.145 12 P CA 1.185 64.077 63.100 -0.346 0.000 0.795 12 P CB 0.198 31.703 31.700 -0.326 0.000 0.775 13 V N -5.242 114.332 119.914 -0.567 0.000 2.384 13 V HA 0.267 4.078 4.120 -0.515 0.000 0.287 13 V C -1.561 174.443 176.094 -0.150 0.000 1.020 13 V CA -2.620 59.422 62.300 -0.431 0.000 0.850 13 V CB 1.252 32.794 31.823 -0.468 0.000 0.987 13 V HN -0.665 7.042 8.190 -0.719 0.051 0.436 14 E N 7.463 127.713 120.200 0.085 0.000 2.115 14 E HA 0.170 4.539 4.350 0.032 0.000 0.282 14 E C -1.065 175.618 176.600 0.138 0.000 0.987 14 E CA -1.530 54.935 56.400 0.109 0.000 0.797 14 E CB 1.280 31.059 29.700 0.133 0.000 1.086 14 E HN -0.138 8.368 8.360 0.244 0.000 0.397 15 A N 5.271 128.141 122.820 0.083 0.000 2.524 15 A HA -0.149 4.466 4.320 0.110 -0.229 0.250 15 A C 0.769 178.386 177.584 0.054 0.000 1.078 15 A CA 0.922 53.009 52.037 0.084 0.000 0.761 15 A CB -0.158 18.887 19.000 0.075 0.000 1.012 15 A HN 0.683 8.866 8.150 0.056 0.000 0.500 16 G N 2.534 111.359 108.800 0.042 0.000 2.192 16 G HA2 -0.299 3.667 3.960 0.010 0.000 0.193 16 G HA3 -0.299 3.665 3.960 0.007 0.000 0.193 16 G C -0.923 173.954 174.900 -0.039 0.000 0.999 16 G CA -0.266 44.839 45.100 0.007 0.000 0.659 16 G HN 0.668 8.994 8.290 0.060 0.000 0.503 17 K N -0.088 120.267 120.400 -0.074 0.000 2.281 17 K HA 0.361 4.557 4.320 -0.206 0.000 0.242 17 K C -2.353 174.025 176.600 -0.370 0.000 0.971 17 K CA -1.845 54.289 56.287 -0.256 0.000 0.834 17 K CB 3.052 35.328 32.500 -0.375 0.000 1.181 17 K HN -0.509 7.676 8.250 -0.007 0.060 0.435 18 E N -0.656 119.262 120.200 -0.471 0.000 2.210 18 E HA 0.814 5.206 4.350 -0.193 -0.158 0.266 18 E C -0.986 175.344 176.600 -0.451 0.000 0.883 18 E CA -1.566 54.636 56.400 -0.329 0.000 0.761 18 E CB 1.433 31.055 29.700 -0.130 0.000 1.156 18 E HN 0.112 8.205 8.360 -0.445 0.000 0.412 19 Y N 2.638 122.943 120.300 0.008 0.000 2.485 19 Y HA 0.216 4.766 4.550 0.001 0.000 0.345 19 Y C -0.550 175.355 175.900 0.007 0.000 0.998 19 Y CA -1.498 56.604 58.100 0.003 0.000 1.059 19 Y CB 3.557 42.015 38.460 -0.003 0.000 1.234 19 Y HN 0.937 9.192 8.280 0.113 0.094 0.461 20 E N 1.990 122.286 120.200 0.160 0.000 2.180 20 E HA 0.276 4.862 4.350 0.080 -0.188 0.283 20 E C -0.231 176.420 176.600 0.085 0.000 1.061 20 E CA 0.303 56.759 56.400 0.094 0.000 0.861 20 E CB 0.087 29.823 29.700 0.060 0.000 1.056 20 E HN 0.309 8.769 8.360 0.167 0.000 0.407 21 V N 0.639 120.593 119.914 0.067 0.000 3.141 21 V HA 0.485 4.624 4.120 0.032 0.000 0.312 21 V C -1.787 174.323 176.094 0.026 0.000 1.157 21 V CA -2.987 59.338 62.300 0.042 0.000 1.041 21 V CB 3.442 35.290 31.823 0.043 0.000 1.071 21 V HN 0.868 8.985 8.190 0.066 0.113 0.441 22 T N 2.147 116.707 114.554 0.011 0.000 2.895 22 T HA 0.658 5.228 4.350 0.011 -0.214 0.283 22 T C -0.234 174.463 174.700 -0.004 0.000 1.014 22 T CA -0.602 61.501 62.100 0.005 0.000 1.037 22 T CB 2.162 71.030 68.868 -0.000 0.000 1.006 22 T HN 0.317 8.559 8.240 0.004 0.000 0.468 23 I N 4.370 124.940 120.570 -0.001 0.000 2.802 23 I HA 0.322 4.647 4.170 -0.016 -0.164 0.307 23 I C 0.106 176.218 176.117 -0.009 0.000 1.232 23 I CA -3.415 57.882 61.300 -0.005 0.000 1.060 23 I CB -2.507 35.498 38.000 0.008 0.000 1.866 23 I HN 0.108 8.320 8.210 0.004 0.000 0.568 24 E N 3.060 123.249 120.200 -0.018 0.000 2.265 24 E HA -0.312 4.032 4.350 -0.011 0.000 0.196 24 E C -0.753 175.835 176.600 -0.020 0.000 0.996 24 E CA 2.668 59.057 56.400 -0.018 0.000 0.832 24 E CB 0.355 30.042 29.700 -0.023 0.000 0.756 24 E HN -0.127 8.148 8.360 -0.022 0.072 0.491 25 D N -3.062 117.321 120.400 -0.028 0.000 2.457 25 D HA 0.267 4.895 4.640 -0.019 0.000 0.240 25 D C -1.380 174.913 176.300 -0.012 0.000 1.041 25 D CA -0.640 53.343 54.000 -0.027 0.000 0.861 25 D CB 2.949 43.719 40.800 -0.049 0.000 1.394 25 D HN -0.791 7.509 8.370 -0.034 0.050 0.473 26 M N -0.098 119.502 119.600 0.001 0.000 2.535 26 M HA 0.607 5.228 4.480 0.029 -0.123 0.314 26 M C 0.145 176.464 176.300 0.031 0.000 1.153 26 M CA -2.014 53.298 55.300 0.020 0.000 0.924 26 M CB 3.826 36.437 32.600 0.018 0.000 1.710 26 M HN 0.272 8.561 8.290 -0.002 0.000 0.451 27 G N 0.963 109.797 108.800 0.055 0.000 2.511 27 G HA2 0.357 4.349 3.960 0.052 0.000 0.316 27 G HA3 0.357 4.371 3.960 0.089 0.000 0.316 27 G C -0.537 174.380 174.900 0.028 0.000 1.210 27 G CA -0.972 44.163 45.100 0.058 0.000 0.969 27 G HN 0.846 9.061 8.290 0.066 0.114 0.492 28 K N -0.197 120.210 120.400 0.013 0.000 2.591 28 K HA -0.019 4.304 4.320 0.004 0.000 0.197 28 K C -0.174 176.424 176.600 -0.002 0.000 1.026 28 K CA 1.210 57.498 56.287 0.001 0.000 1.127 28 K CB -0.293 32.203 32.500 -0.008 0.000 0.871 28 K HN 0.242 8.498 8.250 0.011 0.000 0.507 29 G N -1.810 106.992 108.800 0.004 0.000 4.658 29 G HA2 0.242 4.202 3.960 -0.001 0.000 0.279 29 G HA3 0.242 4.198 3.960 -0.007 0.000 0.279 29 G C 0.083 174.992 174.900 0.015 0.000 0.997 29 G CA -0.496 44.605 45.100 0.002 0.000 0.765 29 G HN -0.368 7.789 8.290 0.014 0.141 0.442 30 G N 0.295 109.108 108.800 0.021 0.000 2.179 30 G HA2 -0.384 3.591 3.960 0.026 0.000 0.257 30 G HA3 -0.384 3.590 3.960 0.023 0.000 0.257 30 G C -1.025 173.902 174.900 0.044 0.000 1.010 30 G CA 0.250 45.367 45.100 0.028 0.000 0.736 30 G HN -0.490 7.811 8.290 0.019 0.000 0.513 31 D N 0.052 120.488 120.400 0.059 0.000 2.175 31 D HA 0.051 4.747 4.640 0.094 0.000 0.248 31 D C -0.886 175.478 176.300 0.106 0.000 1.047 31 D CA -0.152 53.907 54.000 0.097 0.000 0.883 31 D CB 2.073 42.946 40.800 0.122 0.000 1.180 31 D HN -0.834 7.524 8.370 0.051 0.042 0.438 32 G N 1.417 110.282 108.800 0.108 0.000 2.332 32 G HA2 0.532 4.523 3.960 0.051 0.000 0.310 32 G HA3 0.532 4.527 3.960 0.058 0.000 0.310 32 G C -1.926 173.006 174.900 0.053 0.000 1.123 32 G CA -0.869 44.273 45.100 0.070 0.000 0.873 32 G HN 0.453 8.716 8.290 0.122 0.100 0.460 33 I N 6.008 126.570 120.570 -0.013 0.000 2.307 33 I HA 0.226 4.263 4.170 -0.223 0.000 0.287 33 I C -1.553 174.489 176.117 -0.125 0.000 1.054 33 I CA -1.256 59.959 61.300 -0.142 0.000 1.218 33 I CB 0.293 38.177 38.000 -0.193 0.000 1.398 33 I HN 0.727 8.828 8.210 -0.005 0.106 0.475 34 A N 7.666 130.413 122.820 -0.121 0.000 2.304 34 A HA 0.902 5.432 4.320 -0.054 -0.243 0.271 34 A C -1.144 176.373 177.584 -0.112 0.000 1.091 34 A CA -1.893 50.098 52.037 -0.077 0.000 0.812 34 A CB 2.395 21.381 19.000 -0.022 0.000 1.056 34 A HN 0.740 8.816 8.150 -0.124 0.000 0.489 35 R N 0.252 120.711 120.500 -0.068 0.000 2.539 35 R HA 0.671 5.208 4.340 -0.068 -0.238 0.295 35 R C -1.065 175.219 176.300 -0.026 0.000 1.138 35 R CA -0.677 55.387 56.100 -0.060 0.000 0.936 35 R CB 2.918 33.173 30.300 -0.074 0.000 1.182 35 R HN 0.220 8.462 8.270 -0.045 0.000 0.459 36 I N 6.463 127.033 120.570 -0.000 0.000 2.291 36 I HA 0.097 4.234 4.170 -0.055 0.000 0.290 36 I C -0.424 175.687 176.117 -0.009 0.000 1.050 36 I CA -0.310 60.965 61.300 -0.042 0.000 1.245 36 I CB 0.922 38.833 38.000 -0.148 0.000 1.405 36 I HN 0.570 8.810 8.210 0.051 0.000 0.478 37 D N 8.285 128.671 120.400 -0.023 0.000 3.039 37 D HA -0.309 4.321 4.640 -0.016 0.000 0.222 37 D C -0.020 176.289 176.300 0.015 0.000 1.179 37 D CA 1.743 55.737 54.000 -0.009 0.000 0.880 37 D CB -0.343 40.445 40.800 -0.020 0.000 1.115 37 D HN 0.935 9.284 8.370 -0.034 0.000 0.416 38 G N -5.362 103.447 108.800 0.015 0.000 2.253 38 G HA2 -0.385 3.559 3.960 -0.026 0.000 0.209 38 G HA3 -0.385 3.577 3.960 0.004 0.000 0.209 38 G C -1.094 173.810 174.900 0.006 0.000 0.997 38 G CA -0.303 44.797 45.100 0.001 0.000 0.640 38 G HN -0.173 8.059 8.290 0.006 0.062 0.496 39 F N 4.812 124.708 119.950 -0.090 0.000 2.502 39 F HA -0.045 4.439 4.527 -0.071 0.000 0.371 39 F C -0.825 174.891 175.800 -0.140 0.000 1.083 39 F CA 0.446 58.390 58.000 -0.094 0.000 1.174 39 F CB 0.862 39.806 39.000 -0.092 0.000 1.096 39 F HN -0.124 8.096 8.300 0.177 0.186 0.545 40 V N 9.068 128.709 119.914 -0.455 0.000 2.446 40 V HA -0.059 3.970 4.120 -0.377 -0.136 0.276 40 V C -0.868 174.950 176.094 -0.460 0.000 1.030 40 V CA 0.308 62.314 62.300 -0.491 0.000 1.033 40 V CB -0.746 30.701 31.823 -0.627 0.000 0.993 40 V HN 0.447 8.248 8.190 -0.648 0.000 0.477 41 V N 9.146 128.859 119.914 -0.335 0.000 2.326 41 V HA 0.358 4.626 4.120 -0.075 -0.193 0.281 41 V C -1.114 174.812 176.094 -0.280 0.000 1.015 41 V CA -1.209 60.992 62.300 -0.164 0.000 0.823 41 V CB 0.896 32.747 31.823 0.046 0.000 1.009 41 V HN 0.992 8.883 8.190 -0.314 0.110 0.436 42 F N 8.043 127.893 119.950 -0.167 0.000 2.467 42 F HA 0.164 4.759 4.527 -0.105 -0.131 0.362 42 F C -0.474 175.353 175.800 0.045 0.000 1.090 42 F CA 0.018 57.935 58.000 -0.138 0.000 1.202 42 F CB 0.915 39.707 39.000 -0.346 0.000 1.113 42 F HN 0.981 9.158 8.300 -0.204 0.000 0.541 43 V N 3.008 123.057 119.914 0.226 0.000 2.380 43 V HA 0.489 4.903 4.120 0.218 -0.162 0.286 43 V C -1.335 174.861 176.094 0.171 0.000 1.015 43 V CA -3.535 58.877 62.300 0.186 0.000 0.834 43 V CB 1.436 33.327 31.823 0.114 0.000 1.009 43 V HN 1.086 9.286 8.190 0.197 0.108 0.428 44 P HA 0.080 4.795 4.420 0.134 -0.215 0.234 44 P C -1.241 176.112 177.300 0.089 0.000 1.167 44 P CA 1.304 64.484 63.100 0.132 0.000 0.763 44 P CB 0.471 32.243 31.700 0.121 0.000 0.835 45 N N -7.247 111.503 118.700 0.084 0.000 2.301 45 N HA 0.016 4.787 4.740 0.052 0.000 0.247 45 N C -2.035 173.507 175.510 0.054 0.000 1.347 45 N CA -1.267 51.820 53.050 0.061 0.000 0.844 45 N CB 0.079 38.599 38.487 0.055 0.000 1.332 45 N HN -0.295 8.046 8.380 0.098 0.098 0.494 46 A N -0.190 122.665 122.820 0.059 0.000 2.282 46 A HA 0.275 4.621 4.320 0.043 0.000 0.319 46 A C -1.103 176.504 177.584 0.038 0.000 1.121 46 A CA -0.897 51.169 52.037 0.048 0.000 0.836 46 A CB 1.235 20.265 19.000 0.051 0.000 1.146 46 A HN -0.879 7.313 8.150 0.071 0.000 0.494 47 E N 0.105 120.322 120.200 0.030 0.000 2.191 47 E HA 0.115 4.480 4.350 0.025 0.000 0.274 47 E C -0.561 176.051 176.600 0.019 0.000 0.948 47 E CA -1.351 55.063 56.400 0.024 0.000 0.802 47 E CB 2.029 31.741 29.700 0.020 0.000 1.137 47 E HN 0.071 8.448 8.360 0.029 0.000 0.397 48 K N 3.544 123.954 120.400 0.016 0.000 2.401 48 K HA -0.435 4.072 4.320 0.010 -0.181 0.278 48 K C 1.261 177.866 176.600 0.008 0.000 1.018 48 K CA 1.192 57.486 56.287 0.011 0.000 0.981 48 K CB 0.052 32.557 32.500 0.009 0.000 0.933 48 K HN 0.446 8.706 8.250 0.016 0.000 0.477 49 G N 5.979 114.782 108.800 0.005 0.000 2.179 49 G HA2 -0.435 3.526 3.960 0.002 0.000 0.260 49 G HA3 -0.435 3.527 3.960 0.004 0.000 0.260 49 G C -0.552 174.352 174.900 0.007 0.000 0.977 49 G CA -0.068 45.035 45.100 0.004 0.000 0.641 49 G HN 0.555 8.719 8.290 0.003 0.128 0.533 50 S N 1.530 117.236 115.700 0.010 0.000 2.616 50 S HA 0.095 4.572 4.470 0.011 0.000 0.277 50 S C -1.047 173.561 174.600 0.015 0.000 1.234 50 S CA -0.364 57.843 58.200 0.013 0.000 1.028 50 S CB 1.686 64.896 63.200 0.016 0.000 0.988 50 S HN -0.613 7.623 8.310 0.011 0.081 0.522 51 V N 3.351 123.275 119.914 0.016 0.000 2.320 51 V HA 0.346 4.672 4.120 0.020 -0.195 0.265 51 V C -0.602 175.507 176.094 0.024 0.000 1.048 51 V CA -0.296 62.016 62.300 0.019 0.000 0.865 51 V CB 0.064 31.898 31.823 0.017 0.000 1.043 51 V HN 0.323 8.522 8.190 0.014 0.000 0.474 52 I N 7.536 128.124 120.570 0.031 0.000 2.603 52 I HA 0.321 4.509 4.170 0.030 0.000 0.300 52 I C -2.524 173.621 176.117 0.046 0.000 1.017 52 I CA -2.623 58.698 61.300 0.035 0.000 1.098 52 I CB 4.200 42.222 38.000 0.037 0.000 1.279 52 I HN 0.757 8.986 8.210 0.031 0.000 0.437 53 N N 7.297 126.022 118.700 0.041 0.000 2.406 53 N HA 0.246 5.223 4.740 0.058 -0.202 0.251 53 N C -0.907 174.634 175.510 0.051 0.000 1.069 53 N CA -0.612 52.465 53.050 0.044 0.000 0.947 53 N CB 0.147 38.647 38.487 0.022 0.000 1.111 53 N HN 0.390 8.790 8.380 0.033 0.000 0.497 54 V N 0.900 120.862 119.914 0.079 0.000 2.495 54 V HA 0.929 5.342 4.120 0.076 -0.247 0.298 54 V C -1.510 174.642 176.094 0.096 0.000 1.031 54 V CA -3.028 59.328 62.300 0.094 0.000 0.871 54 V CB 2.627 34.521 31.823 0.118 0.000 0.988 54 V HN 0.995 9.143 8.190 0.104 0.104 0.432 55 K N 6.188 126.632 120.400 0.074 0.000 2.267 55 K HA 0.330 4.858 4.320 0.014 -0.200 0.282 55 K C -0.273 176.396 176.600 0.115 0.000 1.078 55 K CA -1.517 54.804 56.287 0.057 0.000 0.903 55 K CB 1.197 33.714 32.500 0.029 0.000 1.111 55 K HN 0.336 8.630 8.250 0.072 0.000 0.475 56 V N 8.785 128.794 119.914 0.158 0.000 2.425 56 V HA -0.203 4.169 4.120 0.206 -0.128 0.276 56 V C -0.231 175.953 176.094 0.150 0.000 1.017 56 V CA 1.435 63.849 62.300 0.190 0.000 1.062 56 V CB -0.877 31.082 31.823 0.227 0.000 0.997 56 V HN 0.323 8.612 8.190 0.165 0.000 0.476 57 T N 6.865 121.519 114.554 0.168 0.000 3.000 57 T HA 0.235 4.644 4.350 0.099 0.000 0.248 57 T C -0.126 174.662 174.700 0.147 0.000 1.034 57 T CA 0.097 62.276 62.100 0.132 0.000 1.060 57 T CB 0.833 69.768 68.868 0.112 0.000 0.983 57 T HN 0.606 8.972 8.240 0.210 0.000 0.482 58 A N 3.602 126.557 122.820 0.225 0.000 2.745 58 A HA 0.350 4.768 4.320 0.164 0.000 0.301 58 A C -2.034 175.753 177.584 0.339 0.000 1.188 58 A CA -0.135 52.048 52.037 0.244 0.000 0.746 58 A CB 1.273 20.402 19.000 0.215 0.000 1.207 58 A HN -0.326 7.992 8.150 0.280 0.000 0.432 59 V N 4.348 124.398 119.914 0.227 0.000 2.508 59 V HA -0.129 4.165 4.120 0.291 0.000 0.281 59 V C -0.255 175.939 176.094 0.167 0.000 1.041 59 V CA 0.270 62.700 62.300 0.217 0.000 1.016 59 V CB -0.395 31.506 31.823 0.129 0.000 0.984 59 V HN 0.199 8.489 8.190 0.167 0.000 0.478 60 K N 7.844 128.318 120.400 0.123 0.000 2.531 60 K HA 0.178 4.502 4.320 0.006 0.000 0.265 60 K C -0.172 176.324 176.600 -0.173 0.000 1.045 60 K CA -2.219 54.028 56.287 -0.067 0.000 1.040 60 K CB 1.073 33.432 32.500 -0.234 0.000 1.436 60 K HN 0.540 8.783 8.250 0.167 0.107 0.571 61 E N 0.595 120.614 120.200 -0.302 0.000 2.047 61 E HA -0.237 4.060 4.350 -0.089 0.000 0.191 61 E C 0.112 176.586 176.600 -0.210 0.000 0.987 61 E CA 2.580 58.862 56.400 -0.198 0.000 0.799 61 E CB 0.188 29.793 29.700 -0.159 0.000 0.752 61 E HN 0.098 8.237 8.360 -0.369 0.000 0.449 62 K N -3.813 116.317 120.400 -0.449 0.000 2.438 62 K HA 0.111 4.357 4.320 -0.124 0.000 0.206 62 K C -1.892 174.560 176.600 -0.248 0.000 1.081 62 K CA -0.238 55.914 56.287 -0.225 0.000 1.053 62 K CB 1.456 33.956 32.500 -0.000 0.000 0.908 62 K HN -0.151 7.553 8.250 -0.910 0.000 0.556 63 F N -6.685 113.171 119.950 -0.157 0.000 2.807 63 F HA 0.336 4.270 4.527 -0.989 0.000 0.316 63 F C -2.859 172.979 175.800 0.064 0.000 1.162 63 F CA -1.454 56.351 58.000 -0.325 0.000 0.910 63 F CB 1.108 40.027 39.000 -0.135 0.000 1.314 63 F HN -0.890 7.003 8.300 -0.678 0.000 0.454 64 A N -3.142 119.906 122.820 0.380 0.000 2.423 64 A HA 0.688 5.361 4.320 0.387 -0.121 0.304 64 A C -2.639 175.037 177.584 0.153 0.000 1.104 64 A CA -1.923 50.341 52.037 0.380 0.000 0.757 64 A CB 3.649 22.932 19.000 0.471 0.000 1.313 64 A HN 0.383 8.671 8.150 0.230 0.000 0.423 65 F N -1.318 118.851 119.950 0.364 0.000 2.469 65 F HA 0.780 5.696 4.527 0.368 -0.168 0.332 65 F C -0.861 175.066 175.800 0.212 0.000 1.103 65 F CA -1.263 56.920 58.000 0.305 0.000 0.979 65 F CB 3.816 42.965 39.000 0.248 0.000 1.137 65 F HN 0.556 9.067 8.300 0.565 0.127 0.463 66 A N 1.037 124.062 122.820 0.341 0.000 2.443 66 A HA 0.943 5.549 4.320 0.222 -0.153 0.278 66 A C -1.858 175.844 177.584 0.197 0.000 1.252 66 A CA -2.049 50.127 52.037 0.233 0.000 0.816 66 A CB 3.979 23.091 19.000 0.187 0.000 1.369 66 A HN 1.045 9.406 8.150 0.352 0.000 0.446 67 E N -3.455 116.829 120.200 0.141 0.000 2.331 67 E HA 0.321 4.857 4.350 0.118 -0.115 0.275 67 E C -1.346 175.303 176.600 0.082 0.000 0.895 67 E CA -2.185 54.280 56.400 0.108 0.000 0.753 67 E CB 3.609 33.362 29.700 0.088 0.000 1.216 67 E HN -0.125 8.394 8.360 0.131 -0.081 0.434 68 R N 5.919 126.462 120.500 0.070 0.000 2.402 68 R HA -0.198 4.175 4.340 0.056 0.000 0.331 68 R C 0.109 176.434 176.300 0.041 0.000 1.040 68 R CA 1.002 57.135 56.100 0.054 0.000 0.980 68 R CB -0.178 30.151 30.300 0.048 0.000 0.967 68 R HN 0.626 9.297 8.270 0.075 -0.357 0.440 69 V N 6.150 126.085 119.914 0.035 0.000 3.544 69 V HA -0.099 4.034 4.120 0.021 0.000 0.304 69 V C -0.694 175.411 176.094 0.018 0.000 1.256 69 V CA 0.617 62.931 62.300 0.022 0.000 1.232 69 V CB -0.744 31.086 31.823 0.012 0.000 1.065 69 V HN 0.611 8.824 8.190 0.039 0.000 0.423 70 L N 0.000 121.236 121.223 0.022 0.000 2.949 70 L HA 0.000 4.349 4.340 0.015 0.000 0.249 70 L CA 0.000 54.851 54.840 0.018 0.000 0.813 70 L CB 0.000 42.071 42.059 0.021 0.000 0.961 70 L HN 0.000 8.110 8.230 0.027 0.136 0.502