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 2vxf_1_A DATA FIRST_RESID -2 DATA SEQUENCE LEDPSGGTPY IGSKISLISK AEIRYEGILY TIDTENSTVA LAKVRSFGTE DATA SEQUENCE DRPTDRPIAP RDETFEYIIF RGSDIKDLTV CEPPKPIM 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 -2 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 -2 L C 0.000 176.870 176.870 -0.000 0.000 1.165 -2 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 -2 L CB 0.000 42.059 42.059 0.001 0.000 0.961 -1 E N 1.900 122.099 120.200 -0.002 0.000 2.413 -1 E HA 0.210 4.561 4.350 0.002 0.000 0.277 -1 E C -1.911 174.688 176.600 -0.002 0.000 0.958 -1 E CA -0.988 55.411 56.400 -0.001 0.000 0.779 -1 E CB 2.523 32.220 29.700 -0.005 0.000 1.278 -1 E HN 0.081 8.439 8.360 -0.003 0.000 0.456 0 D N 2.044 122.444 120.400 0.001 0.000 2.362 0 D HA 0.091 4.732 4.640 0.002 0.000 0.242 0 D C 0.113 176.408 176.300 -0.009 0.000 1.132 0 D CA -1.521 52.480 54.000 0.001 0.000 0.907 0 D CB 0.640 41.447 40.800 0.012 0.000 1.195 0 D HN -0.062 8.311 8.370 0.004 0.000 0.429 1 P HA -0.154 4.251 4.420 -0.026 0.000 0.217 1 P C 1.420 178.694 177.300 -0.043 0.000 1.150 1 P CA 1.940 65.026 63.100 -0.023 0.000 0.832 1 P CB 0.445 32.136 31.700 -0.015 0.000 0.787 2 S N -1.700 113.981 115.700 -0.033 0.000 2.383 2 S HA -0.192 4.217 4.470 -0.103 0.000 0.227 2 S C 2.086 176.612 174.600 -0.123 0.000 1.026 2 S CA 2.345 60.507 58.200 -0.065 0.000 0.981 2 S CB -0.436 62.779 63.200 0.025 0.000 0.818 2 S HN 0.101 8.406 8.310 -0.009 0.000 0.472 3 G N 0.361 109.132 108.800 -0.048 0.000 2.422 3 G HA2 -0.079 4.072 3.960 -0.004 0.000 0.218 3 G HA3 -0.079 3.864 3.960 -0.028 0.000 0.218 3 G C 0.418 175.274 174.900 -0.073 0.000 1.140 3 G CA 1.033 46.109 45.100 -0.040 0.000 0.775 3 G HN -0.277 8.121 8.290 -0.017 -0.119 0.545 4 G N 0.694 109.452 108.800 -0.069 0.000 2.422 4 G HA2 -0.156 3.773 3.960 -0.053 0.000 0.218 4 G HA3 -0.156 3.777 3.960 -0.046 0.000 0.218 4 G C -0.076 174.769 174.900 -0.092 0.000 1.146 4 G CA 0.711 45.773 45.100 -0.063 0.000 0.769 4 G HN -0.475 7.660 8.290 -0.059 0.120 0.547 5 T N 3.163 117.629 114.554 -0.146 0.000 2.744 5 T HA 0.258 4.535 4.350 -0.123 0.000 0.291 5 T C -2.184 172.346 174.700 -0.283 0.000 0.957 5 T CA -2.292 59.700 62.100 -0.180 0.000 1.002 5 T CB 1.301 70.058 68.868 -0.185 0.000 0.919 5 T HN -0.796 7.334 8.240 -0.159 0.014 0.468 6 P HA 0.097 4.421 4.420 -0.160 0.000 0.276 6 P C -0.699 176.498 177.300 -0.171 0.000 1.235 6 P CA -0.529 62.477 63.100 -0.156 0.000 0.772 6 P CB 0.818 32.488 31.700 -0.050 0.000 0.871 7 Y N 2.015 122.317 120.300 0.003 0.000 2.242 7 Y HA -0.270 4.285 4.550 0.009 0.000 0.291 7 Y C 0.896 176.802 175.900 0.010 0.000 1.137 7 Y CA 1.818 59.923 58.100 0.007 0.000 1.181 7 Y CB -0.168 38.296 38.460 0.006 0.000 0.989 7 Y HN 0.065 8.351 8.280 0.010 0.000 0.527 8 I N -1.246 119.419 120.570 0.158 0.000 2.618 8 I HA -0.630 3.718 4.170 0.101 -0.118 0.284 8 I C 1.197 177.353 176.117 0.066 0.000 1.146 8 I CA 1.670 63.024 61.300 0.091 0.000 1.425 8 I CB -0.508 37.517 38.000 0.043 0.000 1.383 8 I HN -0.604 7.704 8.210 0.163 0.000 0.562 9 G N 6.533 115.378 108.800 0.076 0.000 2.176 9 G HA2 -0.376 3.615 3.960 0.051 0.000 0.232 9 G HA3 -0.376 3.633 3.960 0.081 0.000 0.232 9 G C -0.887 174.049 174.900 0.061 0.000 0.986 9 G CA -0.318 44.822 45.100 0.067 0.000 0.643 9 G HN 0.418 8.764 8.290 0.092 0.000 0.522 10 S N 1.614 117.356 115.700 0.070 0.000 2.651 10 S HA 0.209 4.709 4.470 0.050 0.000 0.291 10 S C -1.024 173.619 174.600 0.073 0.000 1.141 10 S CA -0.309 57.929 58.200 0.065 0.000 1.027 10 S CB 2.135 65.376 63.200 0.068 0.000 1.043 10 S HN -0.470 7.827 8.310 0.086 0.064 0.530 11 K N 2.239 122.677 120.400 0.064 0.000 2.276 11 K HA 0.187 4.546 4.320 0.066 0.000 0.283 11 K C -0.936 175.706 176.600 0.071 0.000 1.044 11 K CA 0.409 56.736 56.287 0.066 0.000 0.944 11 K CB 0.752 33.290 32.500 0.063 0.000 1.012 11 K HN 0.395 8.955 8.250 0.056 -0.277 0.472 12 I N 2.962 123.573 120.570 0.069 0.000 2.769 12 I HA 0.354 4.563 4.170 0.065 0.000 0.298 12 I C -2.020 174.134 176.117 0.061 0.000 1.128 12 I CA -1.039 60.298 61.300 0.062 0.000 1.031 12 I CB 4.766 42.798 38.000 0.052 0.000 1.235 12 I HN 0.288 8.537 8.210 0.066 0.000 0.423 13 S N 3.242 118.979 115.700 0.061 0.000 2.454 13 S HA 0.615 5.266 4.470 0.095 -0.124 0.306 13 S C -2.144 172.474 174.600 0.030 0.000 1.100 13 S CA -1.530 56.717 58.200 0.077 0.000 1.087 13 S CB 2.094 65.361 63.200 0.111 0.000 1.019 13 S HN 0.194 8.537 8.310 0.054 0.000 0.480 14 L N 7.397 128.623 121.223 0.004 0.000 2.365 14 L HA 0.611 5.045 4.340 -0.055 -0.127 0.273 14 L C -2.486 174.365 176.870 -0.032 0.000 1.000 14 L CA -0.970 53.828 54.840 -0.070 0.000 0.819 14 L CB 4.542 46.467 42.059 -0.223 0.000 1.284 14 L HN 0.570 8.820 8.230 0.034 0.000 0.418 15 I N 5.472 126.023 120.570 -0.033 0.000 2.362 15 I HA 0.446 4.795 4.170 0.053 -0.148 0.289 15 I C -0.885 175.222 176.117 -0.018 0.000 0.994 15 I CA -1.029 60.275 61.300 0.007 0.000 1.158 15 I CB 1.577 39.585 38.000 0.013 0.000 1.315 15 I HN 0.455 8.638 8.210 -0.046 0.000 0.451 16 S N 6.755 122.469 115.700 0.024 0.000 2.693 16 S HA 0.292 4.735 4.470 -0.045 0.000 0.276 16 S C 0.649 175.275 174.600 0.044 0.000 1.192 16 S CA -0.380 57.826 58.200 0.010 0.000 0.994 16 S CB 1.725 64.955 63.200 0.050 0.000 1.012 16 S HN -0.009 8.361 8.310 0.100 0.000 0.550 17 K N 3.447 123.873 120.400 0.042 0.000 2.281 17 K HA -0.316 4.021 4.320 0.028 0.000 0.203 17 K C 0.468 177.098 176.600 0.050 0.000 1.046 17 K CA 2.501 58.811 56.287 0.039 0.000 0.938 17 K CB -0.048 32.473 32.500 0.036 0.000 0.737 17 K HN -0.000 8.275 8.250 0.041 0.000 0.458 18 A N -3.285 119.580 122.820 0.075 0.000 2.302 18 A HA 0.104 4.458 4.320 0.058 0.000 0.219 18 A C -0.676 176.949 177.584 0.067 0.000 1.243 18 A CA -0.328 51.756 52.037 0.077 0.000 0.856 18 A CB -0.959 18.107 19.000 0.108 0.000 0.893 18 A HN -0.211 7.945 8.150 0.095 0.050 0.491 19 E N -5.817 114.417 120.200 0.057 0.000 2.791 19 E HA -0.423 3.948 4.350 0.034 0.000 0.271 19 E C -1.534 175.088 176.600 0.037 0.000 1.044 19 E CA 0.987 57.411 56.400 0.039 0.000 0.814 19 E CB -2.196 27.520 29.700 0.027 0.000 1.400 19 E HN -0.340 7.965 8.360 0.057 0.089 0.423 20 I N -2.955 117.653 120.570 0.062 0.000 2.460 20 I HA 0.043 4.190 4.170 -0.038 0.000 0.298 20 I C -1.292 174.814 176.117 -0.019 0.000 0.989 20 I CA -0.988 60.307 61.300 -0.008 0.000 1.173 20 I CB 2.824 40.815 38.000 -0.015 0.000 1.338 20 I HN -0.874 7.358 8.210 0.107 0.042 0.456 21 R N 5.240 125.684 120.500 -0.092 0.000 2.255 21 R HA 0.446 4.968 4.340 0.089 -0.129 0.326 21 R C -1.670 174.555 176.300 -0.126 0.000 0.986 21 R CA -1.293 54.828 56.100 0.036 0.000 0.847 21 R CB 1.852 32.266 30.300 0.189 0.000 1.111 21 R HN 0.514 8.721 8.270 -0.105 0.000 0.452 22 Y N 5.369 125.647 120.300 -0.037 0.000 2.377 22 Y HA 0.451 4.978 4.550 -0.255 -0.130 0.339 22 Y C -1.469 174.339 175.900 -0.152 0.000 1.011 22 Y CA -1.442 56.558 58.100 -0.167 0.000 1.093 22 Y CB 3.272 41.610 38.460 -0.203 0.000 1.201 22 Y HN 0.512 8.923 8.280 0.219 0.000 0.455 23 E N 2.239 122.349 120.200 -0.151 0.000 2.238 23 E HA 0.677 5.190 4.350 0.057 -0.129 0.267 23 E C -1.588 174.996 176.600 -0.026 0.000 0.887 23 E CA -2.238 54.136 56.400 -0.044 0.000 0.769 23 E CB 4.390 34.082 29.700 -0.014 0.000 1.187 23 E HN -0.030 8.100 8.360 -0.384 0.000 0.416 24 G N 1.844 110.660 108.800 0.025 0.000 2.548 24 G HA2 0.674 4.655 3.960 0.036 0.000 0.301 24 G HA3 0.674 4.790 3.960 0.020 -0.144 0.301 24 G C -3.016 171.908 174.900 0.041 0.000 1.349 24 G CA 0.218 45.336 45.100 0.030 0.000 0.792 24 G HN 0.045 8.360 8.290 0.042 0.000 0.481 25 I N -1.821 118.773 120.570 0.041 0.000 2.412 25 I HA 0.463 4.795 4.170 0.064 -0.123 0.296 25 I C -1.171 174.994 176.117 0.080 0.000 0.987 25 I CA -3.154 58.184 61.300 0.062 0.000 1.180 25 I CB 1.586 39.625 38.000 0.066 0.000 1.340 25 I HN -0.127 8.099 8.210 0.026 0.000 0.455 26 L N 6.245 127.523 121.223 0.091 0.000 2.565 26 L HA -0.104 4.286 4.340 0.083 0.000 0.275 26 L C -1.225 175.732 176.870 0.145 0.000 1.137 26 L CA 0.385 55.285 54.840 0.100 0.000 0.915 26 L CB -0.479 41.640 42.059 0.100 0.000 1.232 26 L HN -0.024 8.258 8.230 0.087 0.000 0.473 27 Y N 9.961 130.250 120.300 -0.019 0.000 2.266 27 Y HA 0.192 4.750 4.550 0.014 0.000 0.294 27 Y C -0.521 175.394 175.900 0.025 0.000 1.127 27 Y CA 1.061 59.156 58.100 -0.007 0.000 1.140 27 Y CB 1.753 40.174 38.460 -0.065 0.000 1.071 27 Y HN 0.115 8.500 8.280 0.175 0.000 0.525 28 T N -3.363 111.177 114.554 -0.023 0.000 2.932 28 T HA 0.226 4.495 4.350 -0.135 0.000 0.318 28 T C -2.037 172.662 174.700 -0.001 0.000 1.265 28 T CA -0.532 61.516 62.100 -0.087 0.000 1.036 28 T CB 2.995 71.798 68.868 -0.109 0.000 1.209 28 T HN -0.349 7.950 8.240 0.098 0.000 0.484 29 I N 2.417 122.982 120.570 -0.009 0.000 2.389 29 I HA 0.181 4.352 4.170 0.002 0.000 0.288 29 I C -1.212 174.905 176.117 -0.000 0.000 0.999 29 I CA -0.561 60.737 61.300 -0.003 0.000 1.129 29 I CB 1.932 39.924 38.000 -0.012 0.000 1.288 29 I HN 0.310 8.505 8.210 -0.025 0.000 0.444 30 D N 8.450 128.854 120.400 0.006 0.000 2.472 30 D HA 0.348 4.991 4.640 0.005 0.000 0.234 30 D C 0.217 176.516 176.300 -0.001 0.000 1.088 30 D CA -1.237 52.767 54.000 0.007 0.000 0.882 30 D CB 1.341 42.152 40.800 0.020 0.000 1.037 30 D HN 0.066 8.442 8.370 0.010 0.000 0.520 31 T N 6.133 120.683 114.554 -0.007 0.000 2.821 31 T HA -0.263 4.076 4.350 -0.018 0.000 0.267 31 T C 1.515 176.211 174.700 -0.006 0.000 1.046 31 T CA 3.972 66.065 62.100 -0.011 0.000 1.139 31 T CB -0.014 68.847 68.868 -0.011 0.000 0.871 31 T HN 0.388 8.626 8.240 -0.005 0.000 0.454 32 E N 1.141 121.339 120.200 -0.003 0.000 2.160 32 E HA -0.218 4.131 4.350 -0.002 0.000 0.195 32 E C 0.498 177.097 176.600 -0.001 0.000 0.991 32 E CA 2.369 58.768 56.400 -0.002 0.000 0.810 32 E CB -0.212 29.487 29.700 -0.000 0.000 0.742 32 E HN 0.324 8.664 8.360 -0.001 0.019 0.466 33 N N -3.523 115.178 118.700 0.000 0.000 2.204 33 N HA 0.250 4.990 4.740 -0.000 0.000 0.219 33 N C -1.359 174.152 175.510 0.001 0.000 1.151 33 N CA -0.667 52.384 53.050 0.001 0.000 0.867 33 N CB 0.275 38.765 38.487 0.004 0.000 1.043 33 N HN -0.647 7.889 8.380 0.001 -0.155 0.516 34 S N -1.921 113.778 115.700 -0.002 0.000 3.549 34 S HA -0.407 4.057 4.470 -0.010 0.000 0.366 34 S C -1.280 173.322 174.600 0.003 0.000 1.012 34 S CA 1.536 59.734 58.200 -0.004 0.000 1.141 34 S CB -1.218 61.980 63.200 -0.004 0.000 0.910 34 S HN -0.030 8.099 8.310 -0.004 0.179 0.471 35 T N -3.891 110.667 114.554 0.008 0.000 2.900 35 T HA 0.679 5.046 4.350 0.028 0.000 0.295 35 T C -1.766 172.950 174.700 0.027 0.000 1.044 35 T CA -1.623 60.490 62.100 0.022 0.000 0.995 35 T CB 3.198 72.080 68.868 0.023 0.000 1.072 35 T HN -0.496 7.744 8.240 0.005 0.002 0.473 36 V N 1.820 121.761 119.914 0.045 0.000 2.656 36 V HA 0.281 4.421 4.120 0.033 0.000 0.307 36 V C -2.309 173.821 176.094 0.060 0.000 1.051 36 V CA -1.086 61.241 62.300 0.046 0.000 0.893 36 V CB 3.607 35.450 31.823 0.033 0.000 0.999 36 V HN 0.206 8.434 8.190 0.062 0.000 0.426 37 A N 5.623 128.466 122.820 0.039 0.000 2.303 37 A HA 0.748 5.131 4.320 -0.094 -0.119 0.320 37 A C -2.050 175.463 177.584 -0.117 0.000 1.192 37 A CA -1.955 50.044 52.037 -0.064 0.000 0.821 37 A CB 2.331 21.351 19.000 0.034 0.000 1.188 37 A HN 0.441 8.619 8.150 0.047 0.000 0.492 38 L N 3.167 124.268 121.223 -0.204 0.000 2.346 38 L HA 0.704 5.141 4.340 -0.037 -0.120 0.276 38 L C -1.586 175.105 176.870 -0.298 0.000 1.006 38 L CA -1.389 53.377 54.840 -0.123 0.000 0.817 38 L CB 3.262 45.334 42.059 0.023 0.000 1.272 38 L HN -0.014 8.073 8.230 -0.240 0.000 0.421 39 A N -0.009 122.679 122.820 -0.220 0.000 2.354 39 A HA 0.766 5.075 4.320 -0.284 -0.159 0.321 39 A C -1.195 176.331 177.584 -0.097 0.000 1.125 39 A CA -2.297 49.582 52.037 -0.263 0.000 0.799 39 A CB 3.463 22.176 19.000 -0.478 0.000 1.293 39 A HN 0.112 8.210 8.150 -0.088 0.000 0.452 40 K N -0.674 119.691 120.400 -0.059 0.000 3.393 40 K HA -0.359 3.958 4.320 -0.006 0.000 0.272 40 K C -2.028 174.579 176.600 0.012 0.000 1.004 40 K CA 0.829 57.108 56.287 -0.015 0.000 0.764 40 K CB -0.905 31.584 32.500 -0.017 0.000 1.373 40 K HN 0.058 8.268 8.250 -0.067 0.000 0.458 41 V N -0.331 119.616 119.914 0.055 0.000 2.628 41 V HA 0.789 5.092 4.120 0.033 -0.163 0.306 41 V C -2.453 173.724 176.094 0.137 0.000 1.045 41 V CA -3.133 59.217 62.300 0.084 0.000 0.905 41 V CB 3.636 35.534 31.823 0.125 0.000 0.997 41 V HN -0.477 7.762 8.190 0.081 0.000 0.436 42 R N 4.892 125.412 120.500 0.034 0.000 2.771 42 R HA 0.524 4.973 4.340 0.182 0.000 0.274 42 R C -1.890 174.313 176.300 -0.161 0.000 0.987 42 R CA -1.953 54.148 56.100 0.002 0.000 0.908 42 R CB 3.099 33.330 30.300 -0.114 0.000 1.213 42 R HN 0.577 8.813 8.270 -0.058 0.000 0.468 43 S N 0.539 116.180 115.700 -0.100 0.000 2.457 43 S HA 0.331 4.516 4.470 -0.672 -0.118 0.289 43 S C 0.167 174.574 174.600 -0.323 0.000 1.163 43 S CA -0.862 57.096 58.200 -0.404 0.000 1.078 43 S CB 1.158 64.134 63.200 -0.373 0.000 0.987 43 S HN 0.296 8.649 8.310 0.071 0.000 0.482 44 F N 6.303 126.141 119.950 -0.186 0.000 2.146 44 F HA -0.138 4.351 4.527 -0.064 0.000 0.298 44 F C 0.712 176.453 175.800 -0.098 0.000 1.096 44 F CA 1.879 59.816 58.000 -0.106 0.000 1.275 44 F CB 0.521 39.462 39.000 -0.097 0.000 1.008 44 F HN 0.097 8.146 8.300 -0.418 0.000 0.480 45 G N -4.789 104.038 108.800 0.044 0.000 2.325 45 G HA2 0.013 3.994 3.960 0.036 0.000 0.297 45 G HA3 0.013 3.973 3.960 0.001 0.000 0.297 45 G C -1.818 173.064 174.900 -0.029 0.000 1.448 45 G CA 0.500 45.606 45.100 0.009 0.000 0.838 45 G HN -0.709 7.563 8.290 -0.031 0.000 0.579 46 T N -2.685 111.863 114.554 -0.011 0.000 2.987 46 T HA 0.021 4.362 4.350 -0.016 0.000 0.248 46 T C 1.410 176.114 174.700 0.006 0.000 0.997 46 T CA 0.481 62.579 62.100 -0.004 0.000 1.013 46 T CB 1.103 69.979 68.868 0.012 0.000 1.077 46 T HN 0.140 8.382 8.240 0.002 0.000 0.483 47 E N 1.547 121.752 120.200 0.008 0.000 2.209 47 E HA -0.323 4.032 4.350 0.009 0.000 0.196 47 E C 0.316 176.918 176.600 0.003 0.000 0.993 47 E CA 2.273 58.678 56.400 0.007 0.000 0.819 47 E CB -0.538 29.167 29.700 0.008 0.000 0.745 47 E HN 0.079 8.445 8.360 0.009 0.000 0.477 48 D N -2.183 118.217 120.400 0.000 0.000 2.182 48 D HA -0.214 4.421 4.640 -0.008 0.000 0.201 48 D C -0.347 175.951 176.300 -0.004 0.000 0.986 48 D CA 1.450 55.447 54.000 -0.006 0.000 0.847 48 D CB 0.235 41.028 40.800 -0.012 0.000 0.942 48 D HN -0.291 8.050 8.370 0.002 0.030 0.467 49 R N -0.716 119.784 120.500 0.001 0.000 2.335 49 R HA 0.384 4.725 4.340 0.002 0.000 0.302 49 R C -2.440 173.865 176.300 0.009 0.000 1.147 49 R CA -3.515 52.588 56.100 0.005 0.000 1.111 49 R CB 0.707 31.012 30.300 0.008 0.000 1.122 49 R HN -0.534 7.618 8.270 0.002 0.119 0.557 50 P HA -0.046 4.381 4.420 0.010 0.000 0.262 50 P C -1.232 176.076 177.300 0.013 0.000 1.182 50 P CA 0.683 63.788 63.100 0.010 0.000 0.761 50 P CB 0.561 32.265 31.700 0.007 0.000 0.795 51 T N 0.699 115.263 114.554 0.016 0.000 2.907 51 T HA 0.221 4.582 4.350 0.018 0.000 0.290 51 T C 0.424 175.134 174.700 0.018 0.000 1.066 51 T CA -2.187 59.924 62.100 0.019 0.000 1.012 51 T CB 2.570 71.453 68.868 0.026 0.000 1.184 51 T HN -0.322 7.927 8.240 0.016 0.000 0.522 52 D N -2.070 118.340 120.400 0.018 0.000 2.363 52 D HA -0.028 4.620 4.640 0.014 0.000 0.226 52 D C -0.352 175.958 176.300 0.017 0.000 1.020 52 D CA 1.116 55.125 54.000 0.016 0.000 0.892 52 D CB 0.042 40.850 40.800 0.014 0.000 0.900 52 D HN 0.300 8.681 8.370 0.019 0.000 0.531 53 R N -0.519 119.994 120.500 0.021 0.000 2.320 53 R HA 0.365 4.717 4.340 0.020 0.000 0.319 53 R C -2.274 174.041 176.300 0.025 0.000 0.969 53 R CA -2.081 54.033 56.100 0.023 0.000 0.857 53 R CB 1.014 31.330 30.300 0.027 0.000 1.160 53 R HN -0.451 7.765 8.270 0.023 0.067 0.491 54 P HA -0.020 4.412 4.420 0.022 0.000 0.264 54 P C -1.350 175.967 177.300 0.028 0.000 1.193 54 P CA 0.069 63.182 63.100 0.023 0.000 0.763 54 P CB 0.267 31.978 31.700 0.019 0.000 0.810 55 I N 3.172 123.760 120.570 0.031 0.000 2.433 55 I HA 0.124 4.318 4.170 0.041 0.000 0.292 55 I C -0.308 175.830 176.117 0.036 0.000 1.001 55 I CA -2.110 59.214 61.300 0.038 0.000 1.119 55 I CB 0.957 38.984 38.000 0.046 0.000 1.289 55 I HN 0.147 8.373 8.210 0.027 0.000 0.438 56 A N 8.216 131.060 122.820 0.039 0.000 2.371 56 A HA 0.241 4.577 4.320 0.028 0.000 0.257 56 A C -1.909 175.698 177.584 0.038 0.000 1.089 56 A CA -1.527 50.530 52.037 0.035 0.000 0.794 56 A CB -0.288 18.733 19.000 0.034 0.000 1.029 56 A HN -0.065 8.111 8.150 0.044 0.000 0.488 57 P HA 0.016 4.454 4.420 0.031 0.000 0.271 57 P C -1.563 175.755 177.300 0.030 0.000 1.216 57 P CA -0.180 62.937 63.100 0.028 0.000 0.771 57 P CB 0.413 32.125 31.700 0.020 0.000 0.864 58 R N 2.498 123.019 120.500 0.034 0.000 2.575 58 R HA 0.251 4.598 4.340 0.012 0.000 0.293 58 R C -0.537 175.763 176.300 0.001 0.000 0.983 58 R CA -0.580 55.535 56.100 0.024 0.000 0.887 58 R CB 2.570 32.909 30.300 0.064 0.000 1.184 58 R HN 0.141 8.433 8.270 0.036 0.000 0.445 59 D N 2.232 122.616 120.400 -0.026 0.000 2.643 59 D HA 0.239 4.863 4.640 -0.027 0.000 0.244 59 D C -0.886 175.363 176.300 -0.085 0.000 1.257 59 D CA -0.273 53.704 54.000 -0.038 0.000 0.831 59 D CB 0.874 41.660 40.800 -0.023 0.000 1.043 59 D HN 0.126 8.479 8.370 -0.029 0.000 0.488 60 E N 0.127 120.238 120.200 -0.147 0.000 2.202 60 E HA 0.174 4.407 4.350 -0.195 0.000 0.272 60 E C -1.162 175.208 176.600 -0.384 0.000 0.951 60 E CA -0.496 55.746 56.400 -0.264 0.000 0.813 60 E CB 1.327 30.822 29.700 -0.342 0.000 1.151 60 E HN -0.410 7.798 8.360 -0.127 0.076 0.398 61 T N 3.491 117.839 114.554 -0.344 0.000 2.867 61 T HA 0.194 4.428 4.350 -0.193 0.000 0.282 61 T C -0.688 173.787 174.700 -0.376 0.000 1.000 61 T CA -0.287 61.652 62.100 -0.269 0.000 1.042 61 T CB 0.852 69.651 68.868 -0.114 0.000 0.973 61 T HN 0.090 8.168 8.240 -0.270 0.000 0.465 62 F N 3.779 123.733 119.950 0.006 0.000 2.420 62 F HA 0.209 4.741 4.527 0.008 0.000 0.342 62 F C 0.389 176.185 175.800 -0.006 0.000 1.113 62 F CA -1.007 56.998 58.000 0.008 0.000 1.059 62 F CB 1.203 40.215 39.000 0.019 0.000 1.128 62 F HN 0.256 8.663 8.300 0.178 0.000 0.475 63 E N 4.404 124.705 120.200 0.167 0.000 2.072 63 E HA -0.315 4.054 4.350 0.032 0.000 0.191 63 E C -0.771 175.890 176.600 0.101 0.000 0.985 63 E CA 2.696 59.149 56.400 0.088 0.000 0.801 63 E CB 0.932 30.674 29.700 0.070 0.000 0.750 63 E HN 0.554 9.018 8.360 0.174 0.000 0.452 64 Y N -3.204 117.100 120.300 0.008 0.000 2.362 64 Y HA 0.315 4.974 4.550 -0.067 -0.150 0.326 64 Y C -1.339 174.516 175.900 -0.075 0.000 1.083 64 Y CA -0.592 57.478 58.100 -0.050 0.000 1.073 64 Y CB 2.281 40.697 38.460 -0.074 0.000 1.211 64 Y HN -0.621 7.808 8.280 0.247 0.000 0.433 65 I N 6.753 127.229 120.570 -0.157 0.000 2.647 65 I HA 0.334 4.378 4.170 -0.210 0.000 0.295 65 I C -1.851 174.017 176.117 -0.415 0.000 1.078 65 I CA -1.032 60.094 61.300 -0.289 0.000 1.048 65 I CB 4.415 42.164 38.000 -0.418 0.000 1.239 65 I HN 0.453 8.452 8.210 -0.350 0.000 0.421 66 I N 2.783 123.054 120.570 -0.497 0.000 2.441 66 I HA 0.302 4.467 4.170 -0.209 -0.120 0.295 66 I C -0.632 175.061 176.117 -0.706 0.000 0.994 66 I CA -0.719 60.359 61.300 -0.370 0.000 1.144 66 I CB 1.631 39.566 38.000 -0.108 0.000 1.314 66 I HN -0.011 7.895 8.210 -0.506 0.000 0.445 67 F N 5.939 125.831 119.950 -0.097 0.000 2.565 67 F HA 0.318 4.776 4.527 -0.115 0.000 0.313 67 F C -1.696 174.064 175.800 -0.066 0.000 1.091 67 F CA -1.151 56.785 58.000 -0.106 0.000 0.915 67 F CB 3.964 42.881 39.000 -0.139 0.000 1.208 67 F HN 0.333 8.655 8.300 0.036 0.000 0.453 68 R N 0.877 121.451 120.500 0.123 0.000 2.540 68 R HA 0.403 4.773 4.340 0.050 0.000 0.287 68 R C 1.068 177.401 176.300 0.056 0.000 0.980 68 R CA -1.261 54.875 56.100 0.061 0.000 0.966 68 R CB 1.937 32.254 30.300 0.027 0.000 1.106 68 R HN 0.642 9.375 8.270 0.132 -0.384 0.480 69 G N 2.739 111.556 108.800 0.028 0.000 2.462 69 G HA2 -0.272 3.689 3.960 0.002 0.000 0.220 69 G HA3 -0.272 3.692 3.960 0.008 0.000 0.220 69 G C -0.282 174.624 174.900 0.011 0.000 1.121 69 G CA 1.705 46.812 45.100 0.012 0.000 0.758 69 G HN 0.191 8.495 8.290 0.022 0.000 0.559 70 S N -0.992 114.718 115.700 0.015 0.000 2.368 70 S HA -0.172 4.303 4.470 0.008 0.000 0.224 70 S C 0.774 175.385 174.600 0.018 0.000 1.029 70 S CA 2.795 61.003 58.200 0.013 0.000 0.988 70 S CB 0.099 63.306 63.200 0.011 0.000 0.838 70 S HN 0.153 8.438 8.310 0.017 0.036 0.462 71 D N -0.639 119.780 120.400 0.032 0.000 2.213 71 D HA -0.033 4.626 4.640 0.032 0.000 0.205 71 D C 0.097 176.415 176.300 0.030 0.000 0.961 71 D CA 0.971 54.995 54.000 0.041 0.000 0.853 71 D CB 0.455 41.297 40.800 0.070 0.000 0.967 71 D HN -0.626 7.767 8.370 0.039 0.000 0.496 72 I N -0.534 120.048 120.570 0.019 0.000 2.692 72 I HA -0.456 3.685 4.170 -0.049 0.000 0.284 72 I C -0.535 175.573 176.117 -0.015 0.000 1.159 72 I CA 1.728 63.015 61.300 -0.022 0.000 1.423 72 I CB 0.342 38.319 38.000 -0.040 0.000 1.380 72 I HN -0.604 7.625 8.210 0.033 0.000 0.580 73 K N 5.727 126.114 120.400 -0.020 0.000 2.240 73 K HA 0.060 4.377 4.320 -0.005 0.000 0.202 73 K C -0.258 176.334 176.600 -0.014 0.000 1.053 73 K CA 0.357 56.638 56.287 -0.010 0.000 0.973 73 K CB 2.006 34.506 32.500 -0.001 0.000 0.924 73 K HN 0.404 8.634 8.250 -0.034 0.000 0.477 74 D N -2.997 117.390 120.400 -0.021 0.000 2.753 74 D HA 0.166 4.795 4.640 -0.017 0.000 0.224 74 D C -2.771 173.513 176.300 -0.027 0.000 1.213 74 D CA -0.073 53.916 54.000 -0.018 0.000 0.833 74 D CB 3.866 44.661 40.800 -0.009 0.000 1.607 74 D HN -0.589 7.764 8.370 -0.028 0.000 0.463 75 L N 2.535 123.744 121.223 -0.023 0.000 2.409 75 L HA 0.559 4.882 4.340 -0.028 0.000 0.272 75 L C -1.511 175.356 176.870 -0.006 0.000 0.980 75 L CA -0.680 54.146 54.840 -0.024 0.000 0.826 75 L CB 3.630 45.666 42.059 -0.040 0.000 1.268 75 L HN 0.144 8.363 8.230 -0.019 0.000 0.407 76 T N 8.220 122.779 114.554 0.008 0.000 2.886 76 T HA 0.388 4.751 4.350 0.023 0.000 0.292 76 T C -1.926 172.797 174.700 0.039 0.000 1.012 76 T CA -0.755 61.359 62.100 0.023 0.000 0.982 76 T CB 2.502 71.382 68.868 0.021 0.000 1.018 76 T HN 0.400 8.644 8.240 0.006 0.000 0.451 77 V N 5.250 125.196 119.914 0.054 0.000 2.539 77 V HA 0.020 4.183 4.120 0.072 0.000 0.292 77 V C -0.034 176.094 176.094 0.057 0.000 1.045 77 V CA -0.515 61.828 62.300 0.072 0.000 0.945 77 V CB 1.220 33.111 31.823 0.113 0.000 0.993 77 V HN 0.412 8.634 8.190 0.053 0.000 0.464 78 C N 6.935 126.269 119.300 0.056 0.000 2.518 78 C HA -0.027 4.456 4.460 0.037 0.000 0.283 78 C C 0.236 175.247 174.990 0.036 0.000 1.351 78 C CA 1.163 60.208 59.018 0.044 0.000 1.745 78 C CB 1.043 28.811 27.740 0.048 0.000 2.107 78 C HN 0.548 8.816 8.230 0.064 0.000 0.502 79 E N 0.978 121.202 120.200 0.039 0.000 2.130 79 E HA 0.356 4.718 4.350 0.019 0.000 0.284 79 E C -1.962 174.648 176.600 0.017 0.000 1.018 79 E CA -1.940 54.474 56.400 0.025 0.000 0.817 79 E CB 0.280 29.993 29.700 0.022 0.000 1.078 79 E HN -0.205 8.185 8.360 0.050 0.000 0.396 80 P HA 0.266 4.690 4.420 0.007 0.000 0.282 80 P C -2.402 174.884 177.300 -0.024 0.000 1.259 80 P CA -2.149 60.951 63.100 -0.001 0.000 0.826 80 P CB -0.096 31.606 31.700 0.003 0.000 1.064 81 P HA 0.092 4.467 4.420 -0.074 0.000 0.276 81 P C -0.514 176.764 177.300 -0.037 0.000 1.230 81 P CA -0.506 62.559 63.100 -0.059 0.000 0.776 81 P CB 0.673 32.325 31.700 -0.080 0.000 0.888 82 K N 4.911 125.289 120.400 -0.036 0.000 2.118 82 K HA 0.295 4.604 4.320 -0.019 0.000 0.264 82 K C -1.962 174.624 176.600 -0.024 0.000 1.000 82 K CA -1.998 54.274 56.287 -0.025 0.000 0.929 82 K CB -0.232 32.255 32.500 -0.021 0.000 1.021 82 K HN 0.023 8.246 8.250 -0.045 0.000 0.463 83 P HA -0.061 4.350 4.420 -0.016 0.000 0.266 83 P C -1.221 176.069 177.300 -0.016 0.000 1.195 83 P CA 0.049 63.140 63.100 -0.015 0.000 0.768 83 P CB 0.340 32.033 31.700 -0.010 0.000 0.838 84 I N -2.906 117.654 120.570 -0.016 0.000 2.785 84 I HA 0.402 4.564 4.170 -0.014 0.000 0.302 84 I C -1.131 174.979 176.117 -0.011 0.000 1.069 84 I CA -0.848 60.443 61.300 -0.015 0.000 1.045 84 I CB 2.183 40.171 38.000 -0.020 0.000 1.236 84 I HN -0.059 8.142 8.210 -0.015 0.000 0.429 85 M N 0.000 119.594 119.600 -0.010 0.000 2.572 85 M HA 0.000 4.476 4.480 -0.007 0.000 0.227 85 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 85 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 85 M HN 0.000 8.284 8.290 -0.010 0.000 0.411