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 1yo4_8_A DATA FIRST_RESID -2 DATA SEQUENCE GPXELYHYQE cVRGTTVLLK EPcPSGTYEG NSPFHPLADN KFALTcTSTH DATA SEQUENCE FAFAcADGTR HTYQLRARSV SPKLFIRQEE VQQELYSR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.939 3.960 -0.035 0.000 0.244 -2 G C 0.000 174.874 174.900 -0.044 0.000 0.946 -2 G CA 0.000 45.081 45.100 -0.033 0.000 0.502 2 L N 4.058 125.226 121.223 -0.091 0.000 2.337 2 L HA 0.316 4.686 4.340 0.050 0.000 0.269 2 L C -1.277 175.666 176.870 0.122 0.000 1.018 2 L CA -0.187 54.672 54.840 0.031 0.000 0.876 2 L CB 0.936 43.029 42.059 0.057 0.000 1.236 2 L HN 0.705 8.717 8.230 -0.175 0.113 0.436 3 Y N 5.563 125.869 120.300 0.009 0.000 2.359 3 Y HA -0.152 4.530 4.550 0.009 -0.127 0.330 3 Y C -0.298 175.548 175.900 -0.090 0.000 1.143 3 Y CA 1.011 59.102 58.100 -0.016 0.000 1.318 3 Y CB 0.975 39.413 38.460 -0.037 0.000 1.234 3 Y HN 0.291 8.689 8.280 0.197 0.000 0.522 4 H N 6.398 125.517 119.070 0.081 0.000 2.717 4 H HA 0.422 5.003 4.556 0.041 0.000 0.366 4 H C -2.093 173.290 175.328 0.092 0.000 1.132 4 H CA -1.317 54.683 56.048 -0.080 0.000 1.180 4 H CB 4.551 33.941 29.762 -0.620 0.000 1.678 4 H HN 0.948 9.184 8.280 0.102 0.106 0.537 5 Y N 1.202 121.544 120.300 0.069 0.000 2.425 5 Y HA 0.704 5.509 4.550 0.129 -0.178 0.344 5 Y C -2.373 173.598 175.900 0.119 0.000 0.969 5 Y CA -2.390 55.770 58.100 0.099 0.000 1.052 5 Y CB 2.614 41.108 38.460 0.057 0.000 1.215 5 Y HN 0.276 8.619 8.280 0.104 0.000 0.451 6 Q N 4.307 124.148 119.800 0.068 0.000 2.327 6 Q HA 0.307 4.530 4.340 -0.195 0.000 0.270 6 Q C -1.161 174.894 176.000 0.091 0.000 1.022 6 Q CA -1.614 54.189 55.803 -0.000 0.000 0.773 6 Q CB 2.939 31.764 28.738 0.145 0.000 1.251 6 Q HN 0.935 9.236 8.270 0.239 0.113 0.457 7 E N 7.243 127.458 120.200 0.025 0.000 2.194 7 E HA 0.168 4.835 4.350 0.179 -0.209 0.284 7 E C -1.302 175.349 176.600 0.084 0.000 1.035 7 E CA 0.336 56.805 56.400 0.116 0.000 0.836 7 E CB 1.149 30.930 29.700 0.135 0.000 1.070 7 E HN 0.370 8.658 8.360 -0.119 0.000 0.401 8 c N 5.185 123.847 118.600 0.103 0.000 2.994 8 c HA 0.375 4.983 4.570 0.063 0.000 0.305 8 c C -1.596 172.542 174.090 0.081 0.000 1.251 8 c CA -1.405 54.973 56.329 0.082 0.000 1.478 8 c CB 3.188 45.750 42.510 0.088 0.000 1.922 8 c HN 0.561 8.755 8.230 0.128 0.112 0.472 9 V N 4.012 123.964 119.914 0.063 0.000 2.485 9 V HA -0.173 3.985 4.120 0.062 0.000 0.287 9 V C -0.683 175.449 176.094 0.062 0.000 1.022 9 V CA 0.716 63.051 62.300 0.059 0.000 1.067 9 V CB 0.577 32.427 31.823 0.045 0.000 0.967 9 V HN 0.483 8.706 8.190 0.054 0.000 0.479 10 R N 8.794 129.334 120.500 0.066 0.000 2.457 10 R HA -0.375 4.260 4.340 0.078 -0.248 0.335 10 R C 0.750 177.082 176.300 0.054 0.000 1.003 10 R CA 1.414 57.555 56.100 0.068 0.000 1.003 10 R CB -0.704 29.638 30.300 0.070 0.000 0.950 10 R HN 0.512 8.821 8.270 0.066 0.000 0.428 11 G N 6.648 115.479 108.800 0.052 0.000 2.624 11 G HA2 -0.189 3.794 3.960 0.040 0.000 0.190 11 G HA3 -0.189 3.792 3.960 0.036 0.000 0.190 11 G C -0.786 174.135 174.900 0.035 0.000 1.008 11 G CA -0.314 44.810 45.100 0.040 0.000 0.731 11 G HN 0.620 8.946 8.290 0.061 0.000 0.478 12 T N 0.211 114.788 114.554 0.038 0.000 2.867 12 T HA 0.213 4.577 4.350 0.023 0.000 0.286 12 T C -1.163 173.555 174.700 0.031 0.000 1.022 12 T CA -1.527 60.590 62.100 0.029 0.000 0.933 12 T CB 0.936 69.820 68.868 0.026 0.000 1.280 12 T HN -0.439 7.828 8.240 0.044 0.000 0.566 13 T N 1.687 116.253 114.554 0.020 0.000 2.770 13 T HA 0.629 5.219 4.350 0.030 -0.222 0.283 13 T C 0.244 174.949 174.700 0.008 0.000 0.988 13 T CA -0.704 61.406 62.100 0.017 0.000 0.957 13 T CB 1.148 70.017 68.868 0.003 0.000 0.930 13 T HN 0.007 8.255 8.240 0.012 0.000 0.443 14 V N 1.819 121.746 119.914 0.023 0.000 2.732 14 V HA 0.227 4.343 4.120 -0.007 0.000 0.297 14 V C -1.682 174.374 176.094 -0.062 0.000 1.060 14 V CA -1.116 61.186 62.300 0.003 0.000 1.038 14 V CB 0.990 32.847 31.823 0.056 0.000 1.003 14 V HN 0.963 9.087 8.190 0.047 0.095 0.481 15 L N 4.031 125.183 121.223 -0.118 0.000 2.408 15 L HA 0.359 4.721 4.340 -0.245 -0.169 0.257 15 L C -0.564 176.109 176.870 -0.329 0.000 1.053 15 L CA -1.298 53.414 54.840 -0.213 0.000 0.922 15 L CB -0.058 41.908 42.059 -0.155 0.000 1.261 15 L HN 0.114 8.290 8.230 -0.091 0.000 0.458 16 L N 3.380 124.234 121.223 -0.614 0.000 2.379 16 L HA 0.167 4.274 4.340 -0.388 0.000 0.269 16 L C -0.938 175.349 176.870 -0.972 0.000 1.084 16 L CA -0.891 53.496 54.840 -0.755 0.000 0.802 16 L CB 1.758 43.323 42.059 -0.823 0.000 1.175 16 L HN 0.016 7.810 8.230 -0.727 0.000 0.448 17 K N 0.424 120.515 120.400 -0.516 0.000 2.159 17 K HA 0.122 4.351 4.320 -0.318 -0.099 0.266 17 K C -0.478 176.028 176.600 -0.158 0.000 0.975 17 K CA -1.068 55.037 56.287 -0.303 0.000 0.865 17 K CB 1.430 33.835 32.500 -0.159 0.000 1.087 17 K HN 0.235 8.282 8.250 -0.338 0.000 0.446 18 E N 6.022 126.201 120.200 -0.035 0.000 2.351 18 E HA -0.044 4.027 4.350 -0.465 0.000 0.266 18 E C -0.947 175.585 176.600 -0.114 0.000 1.031 18 E CA -0.911 55.387 56.400 -0.171 0.000 0.911 18 E CB -0.501 29.180 29.700 -0.032 0.000 0.986 18 E HN 0.442 8.686 8.360 -0.005 0.113 0.446 19 P HA -0.143 4.240 4.420 -0.061 0.000 0.226 19 P C -1.880 175.447 177.300 0.046 0.000 1.153 19 P CA 1.167 64.201 63.100 -0.110 0.000 0.777 19 P CB 0.376 31.822 31.700 -0.423 0.000 0.794 20 c N -3.361 115.347 118.600 0.181 0.000 2.783 20 c HA 0.405 5.069 4.570 0.157 0.000 0.312 20 c C -1.928 172.309 174.090 0.245 0.000 1.182 20 c CA -3.405 53.058 56.329 0.223 0.000 1.432 20 c CB 2.705 45.371 42.510 0.260 0.000 1.933 20 c HN -0.606 7.711 8.230 0.244 0.059 0.473 21 P HA 0.088 4.607 4.420 0.164 0.000 0.220 21 P C -1.721 175.664 177.300 0.141 0.000 1.778 21 P CA 0.216 63.404 63.100 0.147 0.000 0.912 21 P CB -1.481 30.277 31.700 0.097 0.000 1.861 22 S N -0.296 115.511 115.700 0.178 0.000 2.689 22 S HA 0.042 4.570 4.470 0.096 0.000 0.151 22 S C -0.909 173.725 174.600 0.057 0.000 1.155 22 S CA -0.287 57.974 58.200 0.101 0.000 1.144 22 S CB 1.350 64.578 63.200 0.047 0.000 1.526 22 S HN -0.082 8.282 8.310 0.265 0.105 0.419 23 G N 1.396 110.293 108.800 0.161 0.000 2.335 23 G HA2 0.041 4.002 3.960 0.001 0.000 0.268 23 G HA3 0.041 4.322 3.960 0.360 -0.105 0.268 23 G C -0.594 174.145 174.900 -0.267 0.000 1.228 23 G CA 0.231 45.384 45.100 0.089 0.000 0.968 23 G HN 0.021 8.441 8.290 0.216 0.000 0.459 24 T N 8.398 122.553 114.554 -0.665 0.000 3.331 24 T HA 0.151 4.310 4.350 -0.318 0.000 0.381 24 T C -1.339 173.022 174.700 -0.564 0.000 1.656 24 T CA -0.905 60.904 62.100 -0.486 0.000 1.453 24 T CB 0.170 68.816 68.868 -0.371 0.000 1.066 24 T HN 0.165 7.664 8.240 -1.236 0.000 0.655 25 Y N 7.948 127.846 120.300 -0.670 0.000 2.526 25 Y HA -0.165 4.092 4.550 -0.488 0.000 0.330 25 Y C -0.659 175.047 175.900 -0.323 0.000 1.156 25 Y CA 0.877 58.609 58.100 -0.613 0.000 1.419 25 Y CB 0.585 38.383 38.460 -1.103 0.000 1.250 25 Y HN 0.267 8.276 8.280 -0.451 0.000 0.540 26 E N 8.450 128.162 120.200 -0.813 0.000 2.149 26 E HA 0.286 4.378 4.350 -0.429 0.000 0.255 26 E C -1.439 174.713 176.600 -0.748 0.000 0.888 26 E CA -1.054 54.997 56.400 -0.582 0.000 0.742 26 E CB 1.204 30.731 29.700 -0.290 0.000 1.164 26 E HN 0.705 8.530 8.360 -0.731 0.096 0.422 27 G N 3.187 111.595 108.800 -0.653 0.000 2.360 27 G HA2 0.051 3.906 3.960 -0.174 0.000 0.276 27 G HA3 0.051 3.741 3.960 -0.450 0.000 0.276 27 G C -2.013 172.888 174.900 0.001 0.000 1.256 27 G CA 0.666 45.564 45.100 -0.336 0.000 0.890 27 G HN -0.057 7.965 8.290 -0.446 0.000 0.486 28 N N -0.444 118.314 118.700 0.098 0.000 2.474 28 N HA 0.187 4.987 4.740 0.101 0.000 0.224 28 N C 0.242 175.801 175.510 0.081 0.000 1.092 28 N CA -0.544 52.561 53.050 0.092 0.000 0.844 28 N CB 2.046 40.549 38.487 0.025 0.000 1.381 28 N HN 0.165 8.586 8.380 0.069 0.000 0.458 29 S N 2.066 117.798 115.700 0.054 0.000 2.566 29 S HA 0.137 4.580 4.470 -0.044 0.000 0.280 29 S C -1.122 173.381 174.600 -0.162 0.000 1.343 29 S CA -0.528 57.641 58.200 -0.051 0.000 1.036 29 S CB -0.523 62.618 63.200 -0.099 0.000 0.866 29 S HN -0.280 8.068 8.310 0.063 0.000 0.526 30 P HA -0.083 4.176 4.420 -0.269 0.000 0.260 30 P C -1.912 175.169 177.300 -0.366 0.000 1.207 30 P CA -0.018 62.916 63.100 -0.277 0.000 0.780 30 P CB -0.578 30.969 31.700 -0.255 0.000 0.789 31 F N 5.012 124.549 119.950 -0.688 0.000 2.412 31 F HA -0.000 4.142 4.527 -0.641 0.000 0.348 31 F C -1.349 174.262 175.800 -0.315 0.000 1.102 31 F CA -0.188 57.395 58.000 -0.695 0.000 1.196 31 F CB 1.640 40.002 39.000 -1.065 0.000 1.144 31 F HN -0.233 7.816 8.300 -0.418 0.000 0.541 32 H N 7.797 126.339 119.070 -0.880 0.000 2.852 32 H HA 0.307 4.610 4.556 -0.423 0.000 0.274 32 H C -2.442 172.527 175.328 -0.598 0.000 1.321 32 H CA -3.361 52.357 56.048 -0.551 0.000 1.582 32 H CB 1.127 30.719 29.762 -0.283 0.000 1.699 32 H HN 0.012 7.670 8.280 -1.036 0.000 0.546 33 P HA 0.288 4.782 4.420 -0.282 -0.243 0.264 33 P C -1.242 175.957 177.300 -0.168 0.000 1.229 33 P CA -0.119 62.808 63.100 -0.289 0.000 0.780 33 P CB -0.141 31.496 31.700 -0.106 0.000 0.808 34 L N 5.405 126.540 121.223 -0.147 0.000 2.346 34 L HA 0.235 4.472 4.340 -0.171 0.000 0.276 34 L C 0.089 176.897 176.870 -0.102 0.000 1.006 34 L CA -1.077 53.672 54.840 -0.152 0.000 0.817 34 L CB 2.201 44.153 42.059 -0.179 0.000 1.272 34 L HN 0.577 8.588 8.230 -0.120 0.147 0.421 35 A N 5.976 128.742 122.820 -0.091 0.000 5.123 35 A HA -0.535 3.749 4.320 -0.061 0.000 0.337 35 A C 0.236 177.794 177.584 -0.045 0.000 1.775 35 A CA 2.536 54.533 52.037 -0.066 0.000 0.704 35 A CB -1.910 17.047 19.000 -0.072 0.000 1.426 35 A HN 0.685 8.773 8.150 -0.104 0.000 0.391 36 D N 1.086 121.460 120.400 -0.044 0.000 2.087 36 D HA -0.106 4.523 4.640 -0.019 0.000 0.218 36 D C 0.398 176.692 176.300 -0.010 0.000 0.982 36 D CA 1.899 55.883 54.000 -0.026 0.000 0.900 36 D CB 0.605 41.385 40.800 -0.033 0.000 1.072 36 D HN 0.464 8.801 8.370 -0.056 0.000 0.459 37 N N -1.459 117.234 118.700 -0.012 0.000 2.620 37 N HA 0.132 4.897 4.740 0.042 0.000 0.277 37 N C -2.273 173.245 175.510 0.013 0.000 1.726 37 N CA 0.060 53.125 53.050 0.025 0.000 0.840 37 N CB 1.633 40.149 38.487 0.048 0.000 1.379 37 N HN -0.054 8.306 8.380 -0.032 0.000 0.506 38 K N -0.635 119.742 120.400 -0.039 0.000 2.354 38 K HA 0.966 5.259 4.320 -0.204 -0.096 0.238 38 K C -1.457 175.103 176.600 -0.066 0.000 1.068 38 K CA -1.696 54.505 56.287 -0.144 0.000 0.925 38 K CB 3.607 35.981 32.500 -0.209 0.000 1.286 38 K HN -0.081 8.141 8.250 -0.047 0.000 0.500 39 F N -5.583 114.234 119.950 -0.222 0.000 2.604 39 F HA 0.942 5.497 4.527 -0.375 -0.253 0.316 39 F C -2.376 173.311 175.800 -0.189 0.000 1.136 39 F CA -1.983 55.825 58.000 -0.320 0.000 0.989 39 F CB 3.254 41.949 39.000 -0.508 0.000 1.258 39 F HN 0.702 8.561 8.300 -0.737 0.000 0.451 40 A N 2.744 125.543 122.820 -0.035 0.000 2.290 40 A HA 1.063 5.640 4.320 -0.069 -0.298 0.310 40 A C -1.443 176.172 177.584 0.052 0.000 1.202 40 A CA -1.753 50.272 52.037 -0.021 0.000 0.837 40 A CB 1.506 20.483 19.000 -0.038 0.000 1.139 40 A HN 0.008 8.134 8.150 -0.041 0.000 0.509 41 L N 2.659 123.916 121.223 0.057 0.000 2.409 41 L HA 0.400 4.753 4.340 0.022 0.000 0.262 41 L C -0.734 176.171 176.870 0.059 0.000 0.992 41 L CA -1.061 53.816 54.840 0.063 0.000 0.817 41 L CB 5.509 47.644 42.059 0.127 0.000 1.350 41 L HN 0.480 8.730 8.230 0.035 0.000 0.411 42 T N 3.993 118.572 114.554 0.042 0.000 2.751 42 T HA 0.113 4.699 4.350 0.045 -0.208 0.290 42 T C 0.103 174.852 174.700 0.083 0.000 0.919 42 T CA 0.912 63.042 62.100 0.050 0.000 1.136 42 T CB -0.252 68.635 68.868 0.033 0.000 0.875 42 T HN 0.086 8.336 8.240 0.017 0.000 0.532 43 c N 7.643 126.295 118.600 0.088 0.000 2.551 43 c HA -0.237 4.422 4.570 0.147 0.000 0.400 43 c C -0.379 173.778 174.090 0.112 0.000 1.460 43 c CA 1.282 57.679 56.329 0.112 0.000 1.447 43 c CB -2.637 39.927 42.510 0.091 0.000 2.401 43 c HN 0.835 8.992 8.230 0.069 0.115 0.623 44 T N 3.828 118.467 114.554 0.142 0.000 2.843 44 T HA 0.169 4.587 4.350 0.113 0.000 0.302 44 T C -1.653 173.147 174.700 0.166 0.000 1.232 44 T CA -1.749 60.430 62.100 0.132 0.000 1.009 44 T CB 2.693 71.626 68.868 0.108 0.000 1.254 44 T HN -0.164 8.183 8.240 0.179 0.000 0.504 45 S N 4.749 120.538 115.700 0.148 0.000 2.700 45 S HA 0.060 4.799 4.470 0.182 -0.159 0.321 45 S C -0.432 174.281 174.600 0.188 0.000 1.161 45 S CA 0.399 58.698 58.200 0.164 0.000 1.078 45 S CB -0.064 63.216 63.200 0.133 0.000 1.302 45 S HN 0.250 8.635 8.310 0.125 0.000 0.540 46 T N 4.038 118.741 114.554 0.248 0.000 2.821 46 T HA 0.233 4.719 4.350 0.227 0.000 0.306 46 T C -2.695 172.239 174.700 0.389 0.000 1.313 46 T CA -0.784 61.479 62.100 0.271 0.000 1.012 46 T CB 2.567 71.578 68.868 0.238 0.000 1.298 46 T HN -0.339 8.064 8.240 0.272 0.000 0.502 47 H N 0.806 120.058 119.070 0.304 0.000 2.759 47 H HA 0.707 5.527 4.556 0.230 -0.127 0.354 47 H C -1.909 173.611 175.328 0.319 0.000 1.074 47 H CA -1.773 54.431 56.048 0.260 0.000 1.226 47 H CB 2.354 32.221 29.762 0.176 0.000 1.648 47 H HN 0.140 8.439 8.280 0.031 0.000 0.529 48 F N 0.042 120.077 119.950 0.142 0.000 3.084 48 F HA 0.347 4.814 4.527 -0.100 0.000 0.336 48 F C -3.016 172.810 175.800 0.043 0.000 1.230 48 F CA -1.432 56.564 58.000 -0.007 0.000 0.993 48 F CB 1.484 40.440 39.000 -0.074 0.000 1.496 48 F HN 0.709 8.796 8.300 -0.172 0.110 0.522 49 A N -3.440 119.427 122.820 0.080 0.000 2.587 49 A HA 0.439 4.990 4.320 0.075 -0.186 0.293 49 A C -3.112 174.541 177.584 0.114 0.000 1.087 49 A CA -0.955 51.111 52.037 0.048 0.000 0.692 49 A CB 3.554 22.533 19.000 -0.036 0.000 1.291 49 A HN 0.856 8.967 8.150 0.101 0.099 0.407 50 F N 1.670 121.670 119.950 0.083 0.000 2.477 50 F HA 0.394 4.823 4.527 -0.163 0.000 0.335 50 F C -2.819 173.037 175.800 0.094 0.000 1.130 50 F CA -1.504 56.491 58.000 -0.008 0.000 0.948 50 F CB 4.143 43.103 39.000 -0.067 0.000 1.154 50 F HN 0.830 9.276 8.300 0.451 0.125 0.439 51 A N 6.540 128.991 122.820 -0.615 0.000 2.311 51 A HA 1.108 5.602 4.320 -0.101 -0.234 0.334 51 A C -1.511 175.708 177.584 -0.609 0.000 1.139 51 A CA -2.824 48.977 52.037 -0.393 0.000 0.830 51 A CB 3.480 22.319 19.000 -0.269 0.000 1.234 51 A HN 0.748 8.304 8.150 -0.801 0.113 0.483 52 c N -2.202 116.269 118.600 -0.214 0.000 2.822 52 c HA 0.796 5.457 4.570 -0.239 -0.234 0.341 52 c C 1.407 175.455 174.090 -0.070 0.000 1.301 52 c CA -2.182 54.074 56.329 -0.122 0.000 1.706 52 c CB 3.471 46.039 42.510 0.097 0.000 2.178 52 c HN 0.105 8.289 8.230 -0.077 0.000 0.481 53 A N -0.748 122.055 122.820 -0.029 0.000 2.235 53 A HA -0.104 4.191 4.320 -0.042 0.000 0.208 53 A C -0.239 177.344 177.584 -0.002 0.000 1.172 53 A CA 2.350 54.375 52.037 -0.021 0.000 0.786 53 A CB -0.472 18.525 19.000 -0.005 0.000 0.804 53 A HN 0.488 8.636 8.150 -0.003 0.000 0.479 54 D N -2.200 118.207 120.400 0.013 0.000 2.402 54 D HA 0.110 4.757 4.640 0.012 0.000 0.216 54 D C 0.597 176.899 176.300 0.004 0.000 1.128 54 D CA -1.479 52.532 54.000 0.018 0.000 0.833 54 D CB 0.520 41.346 40.800 0.042 0.000 0.971 54 D HN -0.391 7.894 8.370 0.023 0.099 0.503 55 G N 0.151 108.943 108.800 -0.014 0.000 2.162 55 G HA2 -0.368 3.567 3.960 -0.042 0.000 0.260 55 G HA3 -0.368 3.577 3.960 -0.025 0.000 0.260 55 G C -0.804 174.076 174.900 -0.032 0.000 0.976 55 G CA 0.599 45.682 45.100 -0.028 0.000 0.655 55 G HN -0.533 7.666 8.290 -0.021 0.079 0.533 56 T N -0.200 114.349 114.554 -0.008 0.000 2.784 56 T HA -0.231 4.062 4.350 -0.094 0.000 0.291 56 T C -0.726 173.943 174.700 -0.051 0.000 0.942 56 T CA 0.086 62.164 62.100 -0.037 0.000 1.161 56 T CB 0.022 68.954 68.868 0.107 0.000 0.885 56 T HN -0.503 7.674 8.240 0.019 0.075 0.534 57 R N 6.836 127.248 120.500 -0.147 0.000 2.247 57 R HA 0.316 4.661 4.340 0.008 0.000 0.329 57 R C -1.328 174.904 176.300 -0.113 0.000 1.014 57 R CA -1.298 54.757 56.100 -0.076 0.000 0.907 57 R CB 1.139 31.393 30.300 -0.076 0.000 1.146 57 R HN 0.918 9.081 8.270 -0.179 0.000 0.499 58 H N 8.209 127.351 119.070 0.120 0.000 2.685 58 H HA 0.521 5.201 4.556 0.073 -0.080 0.286 58 H C -0.246 175.143 175.328 0.101 0.000 1.102 58 H CA -2.030 54.109 56.048 0.152 0.000 1.254 58 H CB 0.923 30.879 29.762 0.322 0.000 1.397 58 H HN 1.041 9.488 8.280 0.446 0.101 0.473 59 T N 6.648 121.141 114.554 -0.103 0.000 2.916 59 T HA -0.167 4.071 4.350 -0.187 0.000 0.303 59 T C -1.123 173.372 174.700 -0.343 0.000 1.025 59 T CA 1.151 63.025 62.100 -0.376 0.000 1.142 59 T CB 0.044 68.235 68.868 -1.128 0.000 0.947 59 T HN 0.527 8.663 8.240 -0.173 0.000 0.544 60 Y N 5.757 125.806 120.300 -0.419 0.000 2.332 60 Y HA 0.246 4.874 4.550 -0.127 -0.155 0.326 60 Y C -1.595 173.999 175.900 -0.511 0.000 0.978 60 Y CA -0.651 57.155 58.100 -0.490 0.000 1.205 60 Y CB 2.704 40.610 38.460 -0.923 0.000 1.131 60 Y HN 1.082 9.092 8.280 -0.242 0.125 0.462 61 Q N 3.055 122.891 119.800 0.061 0.000 2.256 61 Q HA 0.405 4.876 4.340 0.218 0.000 0.257 61 Q C -1.922 174.240 176.000 0.271 0.000 0.936 61 Q CA -0.945 54.992 55.803 0.223 0.000 0.903 61 Q CB 3.584 32.531 28.738 0.348 0.000 1.263 61 Q HN 1.167 9.400 8.270 0.138 0.120 0.440 62 L N 3.328 124.752 121.223 0.334 0.000 2.272 62 L HA 0.401 5.075 4.340 0.329 -0.136 0.289 62 L C -1.200 175.835 176.870 0.276 0.000 1.032 62 L CA -1.242 53.804 54.840 0.344 0.000 0.810 62 L CB 1.289 43.595 42.059 0.411 0.000 1.205 62 L HN 0.831 9.274 8.230 0.354 0.000 0.422 63 R N 5.081 125.734 120.500 0.255 0.000 2.575 63 R HA 0.203 4.661 4.340 0.197 0.000 0.281 63 R C -1.623 174.780 176.300 0.173 0.000 1.272 63 R CA -1.856 54.376 56.100 0.220 0.000 1.417 63 R CB -0.366 30.104 30.300 0.284 0.000 1.121 63 R HN 1.133 9.445 8.270 0.253 0.110 0.583 64 A N 3.689 126.602 122.820 0.154 0.000 2.444 64 A HA 0.461 5.185 4.320 0.120 -0.333 0.273 64 A C 0.405 178.053 177.584 0.106 0.000 1.136 64 A CA -0.321 51.791 52.037 0.124 0.000 0.799 64 A CB 0.426 19.497 19.000 0.119 0.000 1.081 64 A HN 0.063 8.311 8.150 0.164 0.000 0.509 65 R N 3.745 124.302 120.500 0.094 0.000 2.323 65 R HA -0.079 4.311 4.340 0.083 0.000 0.198 65 R C 0.542 176.885 176.300 0.072 0.000 0.988 65 R CA 0.556 56.705 56.100 0.081 0.000 1.041 65 R CB -0.175 30.170 30.300 0.075 0.000 0.926 65 R HN 0.110 8.436 8.270 0.093 0.000 0.476 66 S N -4.000 111.744 115.700 0.074 0.000 1.832 66 S HA -0.496 4.015 4.470 0.067 0.000 0.231 66 S C -0.246 174.387 174.600 0.055 0.000 0.901 66 S CA 2.640 60.880 58.200 0.066 0.000 1.687 66 S CB -0.916 62.326 63.200 0.070 0.000 1.858 66 S HN 0.148 8.390 8.310 0.081 0.117 0.523 67 V N -2.375 117.571 119.914 0.054 0.000 0.691 67 V HA -0.384 3.932 4.120 0.050 -0.165 0.092 67 V C -0.551 175.569 176.094 0.044 0.000 0.770 67 V CA 1.675 64.005 62.300 0.049 0.000 3.097 67 V CB -0.468 31.384 31.823 0.048 0.000 0.182 67 V HN 0.113 8.265 8.190 0.058 0.072 0.067 68 S N 0.812 116.538 115.700 0.043 0.000 2.158 68 S HA 0.476 5.119 4.470 0.032 -0.154 0.160 68 S C -1.742 172.880 174.600 0.037 0.000 1.693 68 S CA -2.371 55.854 58.200 0.041 0.000 1.251 68 S CB 0.334 63.570 63.200 0.060 0.000 1.153 68 S HN 0.230 8.567 8.310 0.044 0.000 0.439 69 P HA -0.157 4.280 4.420 0.027 0.000 0.218 69 P C -0.140 177.174 177.300 0.022 0.000 1.149 69 P CA 1.445 64.560 63.100 0.025 0.000 0.817 69 P CB 0.371 32.084 31.700 0.022 0.000 0.785 70 K N -5.754 114.657 120.400 0.017 0.000 2.358 70 K HA 0.191 4.521 4.320 0.017 0.000 0.197 70 K C 0.211 176.832 176.600 0.037 0.000 1.025 70 K CA -1.081 55.215 56.287 0.015 0.000 1.104 70 K CB 0.671 33.167 32.500 -0.007 0.000 0.855 70 K HN -0.181 8.355 8.250 0.013 -0.278 0.531 71 L N -3.090 118.165 121.223 0.052 0.000 5.712 71 L HA -0.527 3.926 4.340 0.090 -0.059 0.053 71 L C -0.172 176.785 176.870 0.144 0.000 2.787 71 L CA 2.414 57.312 54.840 0.096 0.000 1.527 71 L CB -1.400 40.718 42.059 0.099 0.000 2.908 71 L HN -0.490 7.611 8.230 0.042 0.154 0.994 72 F N -1.022 118.927 119.950 -0.001 0.000 2.321 72 F HA 0.035 4.639 4.527 -0.003 -0.079 0.318 72 F C 1.764 177.560 175.800 -0.006 0.000 1.129 72 F CA -0.419 57.580 58.000 -0.003 0.000 1.074 72 F CB 1.450 40.449 39.000 -0.001 0.000 1.432 72 F HN -0.518 7.918 8.300 0.264 0.022 0.502 73 I N 0.248 120.617 120.570 -0.335 0.000 2.194 73 I HA -0.318 3.957 4.170 -0.195 -0.223 0.246 73 I C 0.496 176.623 176.117 0.016 0.000 1.093 73 I CA 2.847 64.037 61.300 -0.184 0.000 1.355 73 I CB 0.130 37.985 38.000 -0.241 0.000 1.046 73 I HN 0.550 8.042 8.210 -1.197 0.000 0.413 74 R N -2.940 117.655 120.500 0.159 0.000 2.935 74 R HA 0.181 4.564 4.340 0.072 0.000 0.354 74 R C -1.330 175.051 176.300 0.135 0.000 1.206 74 R CA -1.355 54.821 56.100 0.126 0.000 1.082 74 R CB -1.141 29.233 30.300 0.123 0.000 1.431 74 R HN -0.228 8.241 8.270 0.333 0.000 0.582 75 Q N -4.637 115.247 119.800 0.139 0.000 2.439 75 Q HA -0.474 4.277 4.340 0.125 -0.335 0.325 75 Q C -0.926 175.144 176.000 0.115 0.000 1.372 75 Q CA 1.076 56.949 55.803 0.116 0.000 0.909 75 Q CB -2.363 26.413 28.738 0.062 0.000 1.167 75 Q HN 0.120 8.279 8.270 0.124 0.185 0.418 76 E N -0.355 119.951 120.200 0.176 0.000 2.797 76 E HA -0.175 4.184 4.350 0.015 0.000 0.315 76 E C -0.818 175.809 176.600 0.045 0.000 0.666 76 E CA 0.533 56.959 56.400 0.042 0.000 1.587 76 E CB 0.934 30.550 29.700 -0.140 0.000 1.775 76 E HN 0.067 8.661 8.360 0.341 -0.030 0.522 77 E N -0.753 119.444 120.200 -0.005 0.000 2.283 77 E HA 0.105 4.498 4.350 0.072 0.000 0.258 77 E C -1.601 175.107 176.600 0.180 0.000 0.893 77 E CA -0.886 55.539 56.400 0.042 0.000 0.798 77 E CB 0.473 30.150 29.700 -0.039 0.000 1.242 77 E HN -0.011 8.232 8.360 -0.194 0.000 0.414 78 V N 0.318 120.365 119.914 0.222 0.000 4.394 78 V HA -0.365 3.841 4.120 0.143 0.000 0.413 78 V C -0.068 176.230 176.094 0.340 0.000 0.674 78 V CA 0.787 63.217 62.300 0.216 0.000 1.706 78 V CB -1.431 30.479 31.823 0.145 0.000 2.080 78 V HN 0.447 8.740 8.190 0.171 0.000 0.482 79 Q N 3.570 123.459 119.800 0.149 0.000 2.402 79 Q HA -0.040 4.184 4.340 -0.193 0.000 0.231 79 Q C -0.063 175.886 176.000 -0.085 0.000 0.888 79 Q CA 1.232 56.952 55.803 -0.137 0.000 0.938 79 Q CB 2.403 30.892 28.738 -0.414 0.000 1.086 79 Q HN 0.297 8.570 8.270 0.113 0.065 0.543 80 Q N 0.067 119.853 119.800 -0.022 0.000 2.471 80 Q HA 0.095 4.412 4.340 -0.038 0.000 0.207 80 Q C 0.515 176.529 176.000 0.023 0.000 0.889 80 Q CA 0.247 56.040 55.803 -0.017 0.000 0.726 80 Q CB 1.630 30.354 28.738 -0.025 0.000 2.132 80 Q HN -0.800 7.478 8.270 0.014 0.000 0.531 81 E N -1.586 118.635 120.200 0.035 0.000 2.539 81 E HA -0.382 4.178 4.350 0.050 -0.180 0.253 81 E C -1.114 175.518 176.600 0.054 0.000 1.145 81 E CA 1.091 57.519 56.400 0.048 0.000 0.738 81 E CB -1.812 27.919 29.700 0.050 0.000 1.308 81 E HN -0.066 8.313 8.360 0.031 0.000 0.409 82 L N -4.660 116.599 121.223 0.060 0.000 2.733 82 L HA 0.030 4.425 4.340 0.092 0.000 0.296 82 L C -1.723 175.225 176.870 0.130 0.000 0.801 82 L CA -0.394 54.499 54.840 0.089 0.000 1.111 82 L CB 0.955 43.061 42.059 0.078 0.000 1.668 82 L HN -0.735 7.520 8.230 0.050 0.005 0.339 83 Y N 0.394 120.698 120.300 0.005 0.000 2.477 83 Y HA 0.000 4.554 4.550 0.006 0.000 0.303 83 Y C -0.390 175.505 175.900 -0.009 0.000 1.202 83 Y CA -0.066 58.035 58.100 0.002 0.000 1.282 83 Y CB 0.321 38.782 38.460 0.003 0.000 1.071 83 Y HN -0.053 8.367 8.280 0.233 0.000 0.510 84 S N -4.487 111.181 115.700 -0.053 0.000 3.667 84 S HA -0.446 3.975 4.470 -0.082 0.000 0.405 84 S C -0.873 173.669 174.600 -0.097 0.000 0.913 84 S CA 0.709 58.839 58.200 -0.117 0.000 1.288 84 S CB -1.677 61.406 63.200 -0.195 0.000 0.905 84 S HN 0.037 8.234 8.310 0.016 0.122 0.550 85 R N 0.000 120.492 120.500 -0.013 0.000 2.786 85 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 85 R CA 0.000 56.112 56.100 0.020 0.000 0.921 85 R CB 0.000 30.364 30.300 0.107 0.000 0.687 85 R HN 0.000 8.273 8.270 0.006 0.000 0.535