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 1wrs_1_S DATA FIRST_RESID 4 DATA SEQUENCE QSPYSAAMAE QRHQEWLRFV DLLKNAYQND LHLPLLNLML TPDEREALGT DATA SEQUENCE RVRIVEELLR GEMSQRELKN ELGAGIATIT RGSNSLKAAP VELRQWLEEV DATA SEQUENCE LLKS 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 4 Q HA 0.000 4.363 4.340 0.039 0.000 0.214 4 Q C 0.000 176.021 176.000 0.035 0.000 1.003 4 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 4 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 5 S N 0.057 115.775 115.700 0.031 0.000 2.388 5 S HA 0.176 4.656 4.470 0.018 0.000 0.223 5 S C -1.573 173.050 174.600 0.038 0.000 1.034 5 S CA 0.380 58.596 58.200 0.026 0.000 0.963 5 S CB -0.399 62.813 63.200 0.019 0.000 0.827 5 S HN -0.160 8.167 8.310 0.029 0.000 0.481 6 P HA 0.062 4.522 4.420 0.068 0.000 0.275 6 P C -1.382 176.019 177.300 0.167 0.000 1.228 6 P CA -0.653 62.499 63.100 0.086 0.000 0.786 6 P CB 0.374 32.120 31.700 0.077 0.000 0.927 7 Y N 0.821 121.120 120.300 -0.001 0.000 2.900 7 Y HA -0.338 4.211 4.550 -0.002 0.000 0.132 7 Y C -1.568 174.331 175.900 -0.001 0.000 1.815 7 Y CA 0.811 58.910 58.100 -0.001 0.000 1.009 7 Y CB -0.592 37.868 38.460 -0.000 0.000 1.622 7 Y HN 0.323 8.694 8.280 0.150 0.000 0.332 8 S N 2.607 118.182 115.700 -0.207 0.000 4.074 8 S HA -0.002 4.353 4.470 -0.191 0.000 0.220 8 S C -1.588 172.904 174.600 -0.180 0.000 1.164 8 S CA 0.293 58.392 58.200 -0.168 0.000 1.020 8 S CB 0.982 64.151 63.200 -0.052 0.000 1.299 8 S HN 0.032 8.229 8.310 -0.188 0.000 0.509 9 A N 0.354 123.097 122.820 -0.128 0.000 2.733 9 A HA 0.202 4.448 4.320 -0.124 0.000 0.232 9 A C -1.219 176.317 177.584 -0.081 0.000 1.251 9 A CA 0.813 52.789 52.037 -0.103 0.000 1.015 9 A CB 0.856 19.817 19.000 -0.066 0.000 1.291 9 A HN 0.329 8.420 8.150 -0.099 0.000 0.595 10 A N 1.244 124.020 122.820 -0.074 0.000 3.063 10 A HA 0.118 4.414 4.320 -0.039 0.000 0.263 10 A C -0.817 176.738 177.584 -0.048 0.000 1.736 10 A CA -0.267 51.742 52.037 -0.046 0.000 1.408 10 A CB -1.701 17.285 19.000 -0.023 0.000 1.108 10 A HN 0.125 8.225 8.150 -0.082 0.000 0.621 11 M N 2.358 121.923 119.600 -0.059 0.000 2.084 11 M HA 0.018 4.471 4.480 -0.044 0.000 0.351 11 M C -0.849 175.430 176.300 -0.035 0.000 1.240 11 M CA 0.278 55.547 55.300 -0.051 0.000 1.083 11 M CB 0.547 33.107 32.600 -0.066 0.000 1.593 11 M HN -0.524 7.667 8.290 -0.063 0.062 0.463 12 A N 5.728 128.532 122.820 -0.026 0.000 2.483 12 A HA 0.091 4.391 4.320 -0.032 0.000 0.298 12 A C -2.003 175.567 177.584 -0.024 0.000 1.052 12 A CA -0.116 51.905 52.037 -0.027 0.000 0.978 12 A CB 1.022 20.008 19.000 -0.023 0.000 1.506 12 A HN 0.511 8.650 8.150 -0.018 0.000 0.388 13 E N 3.538 123.718 120.200 -0.034 0.000 3.079 13 E HA 0.050 4.384 4.350 -0.027 0.000 0.329 13 E C -1.642 174.919 176.600 -0.064 0.000 1.166 13 E CA -0.520 55.858 56.400 -0.036 0.000 0.876 13 E CB 0.561 30.247 29.700 -0.024 0.000 1.479 13 E HN 0.299 8.634 8.360 -0.042 0.000 0.384 14 Q N 2.073 121.835 119.800 -0.064 0.000 2.546 14 Q HA -0.178 4.093 4.340 -0.115 0.000 0.237 14 Q C -0.356 175.588 176.000 -0.093 0.000 1.333 14 Q CA 0.478 56.228 55.803 -0.089 0.000 0.877 14 Q CB -0.992 27.703 28.738 -0.072 0.000 1.629 14 Q HN 0.258 8.498 8.270 -0.050 0.000 0.549 15 R N 1.696 122.109 120.500 -0.145 0.000 2.410 15 R HA 0.132 4.444 4.340 -0.047 0.000 0.288 15 R C -0.679 175.503 176.300 -0.197 0.000 1.051 15 R CA -0.247 55.776 56.100 -0.129 0.000 1.021 15 R CB 0.951 31.174 30.300 -0.128 0.000 1.032 15 R HN 0.144 8.280 8.270 -0.183 0.024 0.481 16 H N 2.218 121.191 119.070 -0.161 0.000 3.780 16 H HA 0.045 4.389 4.556 -0.354 0.000 0.266 16 H C -0.334 175.059 175.328 0.109 0.000 1.144 16 H CA 0.617 56.593 56.048 -0.120 0.000 1.176 16 H CB 1.772 31.480 29.762 -0.091 0.000 1.690 16 H HN 0.386 8.700 8.280 0.056 0.000 0.835 17 Q N 0.463 120.359 119.800 0.161 0.000 2.178 17 Q HA -0.003 4.425 4.340 0.147 0.000 0.197 17 Q C 1.366 177.467 176.000 0.169 0.000 0.998 17 Q CA 1.925 57.817 55.803 0.147 0.000 0.845 17 Q CB 0.266 29.069 28.738 0.108 0.000 0.943 17 Q HN 0.245 8.590 8.270 0.125 0.000 0.514 18 E N 0.160 120.456 120.200 0.160 0.000 2.187 18 E HA -0.352 4.080 4.350 0.137 0.000 0.199 18 E C 1.634 178.404 176.600 0.283 0.000 1.004 18 E CA 2.789 59.295 56.400 0.175 0.000 0.813 18 E CB -0.892 28.896 29.700 0.147 0.000 0.736 18 E HN 0.454 8.891 8.360 0.129 0.000 0.468 19 W N -0.518 120.824 121.300 0.071 0.000 2.329 19 W HA -0.335 4.467 4.660 0.236 0.000 0.324 19 W C 1.376 177.938 176.519 0.071 0.000 1.222 19 W CA 2.432 59.850 57.345 0.123 0.000 1.270 19 W CB -0.063 29.406 29.460 0.016 0.000 1.167 19 W HN -0.061 8.303 8.180 0.357 0.030 0.467 20 L N -0.918 120.460 121.223 0.259 0.000 2.089 20 L HA -0.500 3.724 4.340 -0.193 0.000 0.213 20 L C 2.110 178.937 176.870 -0.071 0.000 1.079 20 L CA 3.256 58.078 54.840 -0.030 0.000 0.758 20 L CB -0.370 41.700 42.059 0.017 0.000 0.891 20 L HN -0.698 7.754 8.230 0.370 0.000 0.433 21 R N -1.705 118.821 120.500 0.043 0.000 2.096 21 R HA -0.424 3.917 4.340 0.002 0.000 0.229 21 R C 2.431 178.738 176.300 0.011 0.000 1.134 21 R CA 2.330 58.451 56.100 0.035 0.000 0.917 21 R CB -1.184 29.168 30.300 0.086 0.000 0.832 21 R HN -0.304 7.926 8.270 0.114 0.108 0.430 22 F N 0.419 120.339 119.950 -0.049 0.000 2.082 22 F HA -0.385 4.113 4.527 -0.049 0.000 0.298 22 F C 1.298 177.013 175.800 -0.141 0.000 1.091 22 F CA 2.725 60.671 58.000 -0.089 0.000 1.230 22 F CB -0.740 38.188 39.000 -0.119 0.000 0.983 22 F HN -0.559 7.896 8.300 0.257 0.000 0.485 23 V N -0.424 118.826 119.914 -1.107 0.000 2.232 23 V HA -0.517 2.751 4.120 -1.420 0.000 0.239 23 V C 1.517 177.320 176.094 -0.484 0.000 1.040 23 V CA 4.519 66.149 62.300 -1.117 0.000 0.996 23 V CB -0.418 30.804 31.823 -1.001 0.000 0.638 23 V HN -0.401 7.251 8.190 -0.776 0.072 0.453 24 D N -0.340 119.867 120.400 -0.322 0.000 2.200 24 D HA -0.389 4.154 4.640 -0.163 0.000 0.192 24 D C 2.559 178.785 176.300 -0.123 0.000 1.008 24 D CA 3.134 57.032 54.000 -0.171 0.000 0.872 24 D CB -0.137 40.602 40.800 -0.103 0.000 0.923 24 D HN -0.121 7.965 8.370 -0.337 0.082 0.447 25 L N -0.754 120.403 121.223 -0.109 0.000 1.994 25 L HA -0.273 4.052 4.340 -0.025 0.000 0.208 25 L C 1.793 178.640 176.870 -0.039 0.000 1.071 25 L CA 3.263 58.077 54.840 -0.044 0.000 0.745 25 L CB -0.289 41.768 42.059 -0.004 0.000 0.892 25 L HN 0.024 8.053 8.230 -0.132 0.121 0.431 26 L N -1.972 119.206 121.223 -0.075 0.000 1.955 26 L HA -0.469 3.902 4.340 0.053 0.000 0.213 26 L C 1.624 178.473 176.870 -0.035 0.000 1.072 26 L CA 3.906 58.729 54.840 -0.028 0.000 0.755 26 L CB -0.574 41.431 42.059 -0.090 0.000 0.888 26 L HN -0.790 7.301 8.230 -0.135 0.058 0.432 27 K N -1.367 118.966 120.400 -0.111 0.000 2.071 27 K HA -0.517 3.737 4.320 -0.110 0.000 0.217 27 K C 2.654 179.235 176.600 -0.032 0.000 1.054 27 K CA 2.792 59.023 56.287 -0.094 0.000 0.937 27 K CB -0.780 31.645 32.500 -0.126 0.000 0.719 27 K HN -0.240 7.900 8.250 -0.183 0.000 0.454 28 N N -3.054 115.628 118.700 -0.030 0.000 2.309 28 N HA -0.245 4.492 4.740 -0.005 0.000 0.182 28 N C 1.658 177.180 175.510 0.019 0.000 1.018 28 N CA 2.868 55.914 53.050 -0.006 0.000 0.876 28 N CB 0.325 38.805 38.487 -0.012 0.000 0.972 28 N HN -0.612 7.737 8.380 -0.050 0.000 0.434 29 A N 0.194 123.033 122.820 0.032 0.000 1.878 29 A HA -0.074 4.270 4.320 0.040 0.000 0.213 29 A C 1.610 179.232 177.584 0.064 0.000 1.192 29 A CA 2.417 54.486 52.037 0.054 0.000 0.619 29 A CB -0.581 18.465 19.000 0.078 0.000 0.837 29 A HN -0.097 7.910 8.150 0.021 0.156 0.446 30 Y N 0.227 120.464 120.300 -0.106 0.000 2.332 30 Y HA -0.379 3.932 4.550 -0.398 0.000 0.283 30 Y C 1.832 177.665 175.900 -0.112 0.000 1.186 30 Y CA 3.420 61.361 58.100 -0.266 0.000 1.266 30 Y CB -0.156 38.079 38.460 -0.376 0.000 0.973 30 Y HN 0.273 8.622 8.280 0.115 0.000 0.548 31 Q N -2.546 117.312 119.800 0.097 0.000 2.046 31 Q HA -0.254 4.146 4.340 0.101 0.000 0.200 31 Q C 1.621 177.634 176.000 0.021 0.000 0.975 31 Q CA 2.421 58.264 55.803 0.066 0.000 0.836 31 Q CB 0.056 28.820 28.738 0.044 0.000 0.896 31 Q HN -0.155 8.106 8.270 0.088 0.062 0.428 32 N N -2.749 115.959 118.700 0.014 0.000 2.331 32 N HA -0.118 4.624 4.740 0.003 0.000 0.180 32 N C -0.384 175.119 175.510 -0.012 0.000 1.019 32 N CA 1.111 54.163 53.050 0.004 0.000 0.881 32 N CB 1.068 39.561 38.487 0.010 0.000 0.972 32 N HN -0.417 7.892 8.380 0.024 0.085 0.435 33 D N -4.080 116.308 120.400 -0.019 0.000 2.838 33 D HA -0.287 4.335 4.640 -0.030 0.000 0.237 33 D C -1.085 175.219 176.300 0.007 0.000 1.059 33 D CA 0.925 54.913 54.000 -0.020 0.000 0.763 33 D CB -1.172 39.591 40.800 -0.061 0.000 1.070 33 D HN 0.085 8.356 8.370 -0.010 0.093 0.437 34 L N -6.911 114.357 121.223 0.074 0.000 3.410 34 L HA 0.461 4.757 4.340 -0.074 0.000 0.309 34 L C 0.179 177.069 176.870 0.034 0.000 1.254 34 L CA 0.666 55.506 54.840 0.001 0.000 1.048 34 L CB -0.893 41.167 42.059 0.003 0.000 1.442 34 L HN -0.615 7.696 8.230 0.135 0.000 0.615 35 H N -0.001 119.032 119.070 -0.062 0.000 2.518 35 H HA -0.219 4.352 4.556 0.026 0.000 0.289 35 H C 1.119 176.454 175.328 0.012 0.000 1.051 35 H CA 2.308 58.358 56.048 0.003 0.000 1.280 35 H CB -0.494 29.304 29.762 0.060 0.000 1.380 35 H HN 0.222 8.728 8.280 0.486 0.066 0.566 36 L N 1.082 122.122 121.223 -0.305 0.000 1.988 36 L HA -0.061 4.187 4.340 -0.153 0.000 0.207 36 L C -0.442 176.381 176.870 -0.079 0.000 1.071 36 L CA 4.896 59.604 54.840 -0.220 0.000 0.744 36 L CB -2.335 39.541 42.059 -0.304 0.000 0.893 36 L HN 0.251 8.137 8.230 -0.476 0.058 0.433 37 P HA -0.274 4.127 4.420 -0.031 0.000 0.217 37 P C 0.965 178.265 177.300 -0.000 0.000 1.148 37 P CA 2.381 65.462 63.100 -0.030 0.000 0.828 37 P CB -0.411 31.272 31.700 -0.028 0.000 0.783 38 L N -4.492 116.744 121.223 0.021 0.000 2.072 38 L HA -0.212 4.151 4.340 0.038 0.000 0.205 38 L C 2.466 179.373 176.870 0.062 0.000 1.079 38 L CA 1.876 56.746 54.840 0.049 0.000 0.752 38 L CB 0.232 42.336 42.059 0.075 0.000 0.906 38 L HN -0.691 7.538 8.230 0.017 0.011 0.436 39 L N 0.502 121.768 121.223 0.071 0.000 1.990 39 L HA -0.519 3.888 4.340 0.112 0.000 0.213 39 L C 1.680 178.572 176.870 0.035 0.000 1.072 39 L CA 3.229 58.115 54.840 0.076 0.000 0.755 39 L CB -0.791 41.310 42.059 0.069 0.000 0.889 39 L HN 0.343 8.423 8.230 0.067 0.190 0.432 40 N N -3.960 114.750 118.700 0.017 0.000 2.588 40 N HA -0.283 4.573 4.740 0.000 -0.116 0.190 40 N C 0.783 176.297 175.510 0.007 0.000 1.094 40 N CA 2.423 55.475 53.050 0.004 0.000 0.921 40 N CB 0.198 38.683 38.487 -0.004 0.000 0.959 40 N HN -0.575 7.812 8.380 0.012 0.000 0.448 41 L N -1.819 119.415 121.223 0.019 0.000 2.416 41 L HA -0.011 4.337 4.340 0.013 0.000 0.188 41 L C 1.543 178.426 176.870 0.022 0.000 1.145 41 L CA 1.789 56.642 54.840 0.021 0.000 0.826 41 L CB 1.580 43.658 42.059 0.031 0.000 1.064 41 L HN -0.192 7.790 8.230 0.029 0.265 0.490 42 M N -4.447 115.178 119.600 0.043 0.000 2.686 42 M HA -0.081 4.419 4.480 0.033 0.000 0.246 42 M C -0.245 176.029 176.300 -0.043 0.000 1.096 42 M CA 1.725 57.047 55.300 0.037 0.000 1.076 42 M CB 0.550 33.228 32.600 0.131 0.000 1.504 42 M HN -0.544 7.783 8.290 0.061 0.000 0.524 43 L N -3.085 118.117 121.223 -0.035 0.000 2.565 43 L HA 0.317 4.600 4.340 -0.096 0.000 0.261 43 L C -1.703 175.146 176.870 -0.035 0.000 0.932 43 L CA 0.955 55.750 54.840 -0.074 0.000 0.878 43 L CB 3.774 45.768 42.059 -0.108 0.000 1.333 43 L HN -0.289 7.933 8.230 -0.002 0.007 0.409 44 T N 0.335 114.868 114.554 -0.035 0.000 3.408 44 T HA 0.136 4.476 4.350 -0.017 0.000 0.274 44 T C -2.110 172.579 174.700 -0.019 0.000 0.839 44 T CA 2.267 64.354 62.100 -0.020 0.000 0.881 44 T CB 0.062 68.922 68.868 -0.013 0.000 1.210 44 T HN 0.286 8.500 8.240 -0.044 0.000 0.644 45 P HA 0.429 4.840 4.420 -0.015 0.000 0.212 45 P C 0.138 177.427 177.300 -0.018 0.000 1.131 45 P CA 1.080 64.169 63.100 -0.018 0.000 0.746 45 P CB 0.255 31.945 31.700 -0.018 0.000 1.047 46 D N -2.261 118.127 120.400 -0.019 0.000 2.315 46 D HA -0.305 4.328 4.640 -0.012 0.000 0.211 46 D C 2.127 178.417 176.300 -0.016 0.000 0.977 46 D CA 3.732 57.723 54.000 -0.015 0.000 0.894 46 D CB -0.523 40.269 40.800 -0.014 0.000 0.910 46 D HN 0.222 8.580 8.370 -0.020 0.000 0.490 47 E N 0.247 120.431 120.200 -0.027 0.000 2.001 47 E HA -0.168 4.158 4.350 -0.039 0.000 0.193 47 E C 2.089 178.675 176.600 -0.024 0.000 0.994 47 E CA 2.971 59.348 56.400 -0.039 0.000 0.815 47 E CB -0.308 29.353 29.700 -0.065 0.000 0.770 47 E HN -0.051 8.231 8.360 -0.030 0.061 0.453 48 R N -1.503 118.985 120.500 -0.020 0.000 2.174 48 R HA -0.338 3.998 4.340 -0.007 0.000 0.253 48 R C 2.773 179.070 176.300 -0.004 0.000 1.165 48 R CA 3.003 59.098 56.100 -0.010 0.000 0.984 48 R CB -0.608 29.687 30.300 -0.009 0.000 0.873 48 R HN 0.210 8.466 8.270 -0.024 0.000 0.456 49 E N -1.298 118.899 120.200 -0.005 0.000 2.022 49 E HA -0.136 4.215 4.350 0.001 0.000 0.190 49 E C 1.985 178.588 176.600 0.004 0.000 0.973 49 E CA 2.273 58.673 56.400 -0.000 0.000 0.816 49 E CB 0.057 29.756 29.700 -0.001 0.000 0.781 49 E HN -0.579 7.663 8.360 -0.009 0.113 0.456 50 A N 0.150 122.972 122.820 0.004 0.000 2.093 50 A HA -0.244 4.085 4.320 0.015 0.000 0.222 50 A C 2.161 179.753 177.584 0.013 0.000 1.162 50 A CA 2.732 54.776 52.037 0.011 0.000 0.655 50 A CB -0.615 18.392 19.000 0.012 0.000 0.805 50 A HN 0.091 8.140 8.150 0.000 0.101 0.461 51 L N -2.021 119.207 121.223 0.008 0.000 2.034 51 L HA -0.208 4.143 4.340 0.018 0.000 0.203 51 L C 1.965 178.845 176.870 0.017 0.000 1.074 51 L CA 3.025 57.873 54.840 0.013 0.000 0.748 51 L CB -0.838 41.225 42.059 0.008 0.000 0.905 51 L HN 0.142 8.313 8.230 0.002 0.060 0.439 52 G N -4.317 104.491 108.800 0.013 0.000 2.499 52 G HA2 -0.388 3.581 3.960 0.016 0.000 0.221 52 G HA3 -0.388 3.578 3.960 0.011 0.000 0.221 52 G C 1.498 176.407 174.900 0.015 0.000 1.109 52 G CA 2.527 47.635 45.100 0.014 0.000 0.749 52 G HN -0.084 8.212 8.290 0.010 0.000 0.568 53 T N 3.545 118.108 114.554 0.016 0.000 2.612 53 T HA -0.250 4.110 4.350 0.016 0.000 0.251 53 T C 1.811 176.524 174.700 0.021 0.000 1.090 53 T CA 3.314 65.425 62.100 0.017 0.000 1.198 53 T CB -0.636 68.243 68.868 0.018 0.000 0.878 53 T HN -0.535 7.556 8.240 0.015 0.158 0.401 54 R N 1.499 122.014 120.500 0.025 0.000 2.204 54 R HA -0.390 3.967 4.340 0.029 0.000 0.253 54 R C 2.689 179.006 176.300 0.029 0.000 1.172 54 R CA 3.057 59.175 56.100 0.030 0.000 0.994 54 R CB -0.465 29.857 30.300 0.037 0.000 0.874 54 R HN -0.609 7.676 8.270 0.025 0.000 0.462 55 V N -1.008 118.922 119.914 0.026 0.000 2.446 55 V HA -0.335 3.801 4.120 0.028 0.000 0.244 55 V C 1.723 177.829 176.094 0.020 0.000 1.039 55 V CA 3.241 65.556 62.300 0.025 0.000 1.045 55 V CB -0.477 31.361 31.823 0.024 0.000 0.681 55 V HN -0.099 8.055 8.190 0.025 0.051 0.459 56 R N -0.578 119.933 120.500 0.018 0.000 2.080 56 R HA -0.415 3.933 4.340 0.013 0.000 0.236 56 R C 2.591 178.901 176.300 0.015 0.000 1.137 56 R CA 3.718 59.827 56.100 0.015 0.000 0.943 56 R CB -0.213 30.095 30.300 0.013 0.000 0.846 56 R HN -0.240 7.935 8.270 0.018 0.107 0.431 57 I N -1.300 119.280 120.570 0.018 0.000 2.072 57 I HA -0.277 4.013 4.170 0.015 -0.111 0.235 57 I C 2.361 178.489 176.117 0.019 0.000 1.058 57 I CA 2.243 63.554 61.300 0.018 0.000 1.320 57 I CB -1.578 36.434 38.000 0.020 0.000 1.047 57 I HN -0.037 8.184 8.210 0.019 0.000 0.397 58 V N 1.115 121.042 119.914 0.023 0.000 2.222 58 V HA -0.618 3.517 4.120 0.025 0.000 0.252 58 V C 2.152 178.258 176.094 0.019 0.000 1.060 58 V CA 4.701 67.015 62.300 0.024 0.000 1.027 58 V CB -0.790 31.051 31.823 0.030 0.000 0.644 58 V HN -0.228 7.977 8.190 0.025 0.000 0.448 59 E N -1.172 119.039 120.200 0.018 0.000 2.086 59 E HA -0.487 3.869 4.350 0.011 0.000 0.200 59 E C 2.405 179.011 176.600 0.010 0.000 1.012 59 E CA 3.386 59.794 56.400 0.012 0.000 0.812 59 E CB -0.256 29.451 29.700 0.011 0.000 0.743 59 E HN -0.542 7.830 8.360 0.020 0.000 0.453 60 E N -1.255 118.952 120.200 0.011 0.000 2.150 60 E HA -0.254 4.101 4.350 0.008 0.000 0.193 60 E C 3.135 179.741 176.600 0.010 0.000 0.985 60 E CA 2.335 58.741 56.400 0.009 0.000 0.814 60 E CB -0.072 29.633 29.700 0.010 0.000 0.752 60 E HN -0.314 8.054 8.360 0.013 0.000 0.466 61 L N -1.823 119.407 121.223 0.012 0.000 2.191 61 L HA -0.287 4.060 4.340 0.011 0.000 0.212 61 L C 1.509 178.385 176.870 0.011 0.000 1.103 61 L CA 2.379 57.226 54.840 0.012 0.000 0.769 61 L CB -0.071 41.997 42.059 0.015 0.000 0.908 61 L HN 0.146 8.267 8.230 0.014 0.117 0.438 62 L N -3.149 118.079 121.223 0.010 0.000 2.062 62 L HA -0.172 4.173 4.340 0.009 0.000 0.202 62 L C 1.576 178.448 176.870 0.005 0.000 1.079 62 L CA 2.326 57.170 54.840 0.007 0.000 0.755 62 L CB 0.329 42.391 42.059 0.006 0.000 0.913 62 L HN -0.813 7.300 8.230 0.011 0.123 0.445 63 R N -6.317 114.185 120.500 0.003 0.000 2.397 63 R HA 0.162 4.503 4.340 0.001 0.000 0.241 63 R C 0.834 177.135 176.300 0.003 0.000 0.914 63 R CA -0.070 56.031 56.100 0.002 0.000 1.071 63 R CB 1.098 31.398 30.300 -0.000 0.000 1.116 63 R HN -0.707 7.565 8.270 0.004 0.000 0.524 64 G N -1.481 107.321 108.800 0.004 0.000 3.690 64 G HA2 0.322 4.284 3.960 0.004 0.000 0.283 64 G HA3 0.322 4.287 3.960 0.005 -0.002 0.283 64 G C -0.060 174.843 174.900 0.005 0.000 1.057 64 G CA -0.937 44.166 45.100 0.005 0.000 0.821 64 G HN -0.539 7.617 8.290 0.005 0.137 0.526 65 E N -0.788 119.415 120.200 0.005 0.000 2.301 65 E HA -0.472 3.882 4.350 0.007 0.000 0.224 65 E C -0.046 176.558 176.600 0.005 0.000 1.092 65 E CA 2.582 58.986 56.400 0.006 0.000 0.913 65 E CB -0.064 29.639 29.700 0.005 0.000 0.776 65 E HN -0.015 8.263 8.360 0.005 0.085 0.465 66 M N -1.209 118.394 119.600 0.005 0.000 2.574 66 M HA -0.168 4.314 4.480 0.004 0.000 0.349 66 M C -0.901 175.403 176.300 0.005 0.000 1.735 66 M CA 1.090 56.393 55.300 0.005 0.000 1.178 66 M CB -1.096 31.507 32.600 0.004 0.000 2.070 66 M HN -0.438 7.841 8.290 0.004 0.013 0.460 67 S N 2.683 118.386 115.700 0.006 0.000 2.386 67 S HA 0.187 4.661 4.470 0.006 0.000 0.152 67 S C -0.791 173.813 174.600 0.006 0.000 1.511 67 S CA -0.092 58.112 58.200 0.006 0.000 1.246 67 S CB 0.398 63.603 63.200 0.007 0.000 1.338 67 S HN 0.027 8.340 8.310 0.005 0.000 0.409 68 Q N 4.288 124.091 119.800 0.005 0.000 2.471 68 Q HA 0.223 4.566 4.340 0.005 0.000 0.259 68 Q C 0.259 176.262 176.000 0.005 0.000 0.850 68 Q CA 0.613 56.419 55.803 0.005 0.000 0.981 68 Q CB -0.026 28.715 28.738 0.004 0.000 1.180 68 Q HN -0.104 8.170 8.270 0.005 0.000 0.571 69 R N -1.159 119.344 120.500 0.005 0.000 2.752 69 R HA 0.066 4.409 4.340 0.005 0.000 0.279 69 R C -0.112 176.191 176.300 0.005 0.000 1.212 69 R CA 0.073 56.176 56.100 0.005 0.000 1.169 69 R CB -0.245 30.058 30.300 0.004 0.000 1.286 69 R HN -0.155 8.118 8.270 0.005 0.000 0.564 70 E N -3.845 116.359 120.200 0.006 0.000 2.550 70 E HA 0.064 4.418 4.350 0.007 0.000 0.206 70 E C -1.666 174.938 176.600 0.008 0.000 0.845 70 E CA -0.008 56.396 56.400 0.007 0.000 1.461 70 E CB 1.441 31.145 29.700 0.008 0.000 1.452 70 E HN -0.115 8.089 8.360 0.006 0.160 0.780 71 L N 1.412 122.639 121.223 0.007 0.000 2.841 71 L HA -0.297 4.047 4.340 0.008 0.000 0.282 71 L C -0.554 176.321 176.870 0.008 0.000 1.130 71 L CA 1.029 55.874 54.840 0.007 0.000 0.996 71 L CB -0.383 41.680 42.059 0.007 0.000 1.364 71 L HN -0.704 7.530 8.230 0.007 0.000 0.466 72 K N 1.749 122.155 120.400 0.009 0.000 3.451 72 K HA -0.391 3.935 4.320 0.010 0.000 0.273 72 K C -0.842 175.763 176.600 0.008 0.000 0.944 72 K CA 0.935 57.228 56.287 0.009 0.000 0.734 72 K CB -1.389 31.116 32.500 0.008 0.000 1.437 72 K HN 0.257 8.512 8.250 0.009 0.000 0.454 73 N N -0.208 118.497 118.700 0.008 0.000 2.551 73 N HA -0.149 4.595 4.740 0.007 0.000 0.199 73 N C 1.016 176.531 175.510 0.008 0.000 1.277 73 N CA 0.593 53.648 53.050 0.007 0.000 0.870 73 N CB 0.243 38.735 38.487 0.007 0.000 1.028 73 N HN -0.386 8.000 8.380 0.009 0.000 0.452 74 E N -3.851 116.354 120.200 0.009 0.000 5.028 74 E HA -0.660 3.697 4.350 0.011 0.000 0.180 74 E C 0.144 176.751 176.600 0.011 0.000 1.400 74 E CA 2.596 59.003 56.400 0.010 0.000 2.148 74 E CB -1.807 27.899 29.700 0.010 0.000 1.936 74 E HN 0.547 8.657 8.360 0.009 0.256 0.289 75 L N -5.443 115.786 121.223 0.009 0.000 2.416 75 L HA 0.296 4.642 4.340 0.011 0.000 0.216 75 L C 1.639 178.514 176.870 0.009 0.000 1.098 75 L CA 1.281 56.127 54.840 0.009 0.000 0.840 75 L CB -0.238 41.825 42.059 0.007 0.000 0.981 75 L HN -0.566 7.612 8.230 0.008 0.057 0.462 76 G N -1.421 107.384 108.800 0.009 0.000 2.623 76 G HA2 -0.113 3.851 3.960 0.007 0.000 0.214 76 G HA3 -0.113 3.851 3.960 0.008 0.000 0.214 76 G C -0.468 174.439 174.900 0.010 0.000 1.138 76 G CA 0.431 45.536 45.100 0.008 0.000 0.794 76 G HN 0.146 8.441 8.290 0.008 0.000 0.535 77 A N -1.636 121.191 122.820 0.012 0.000 1.808 77 A HA 0.357 4.686 4.320 0.015 0.000 0.190 77 A C -1.674 175.921 177.584 0.018 0.000 1.822 77 A CA 0.054 52.099 52.037 0.015 0.000 1.090 77 A CB 0.945 19.953 19.000 0.014 0.000 1.004 77 A HN -0.622 7.535 8.150 0.012 0.000 0.602 78 G N -2.329 106.482 108.800 0.018 0.000 2.220 78 G HA2 0.033 4.007 3.960 0.024 0.000 0.232 78 G HA3 0.033 4.008 3.960 0.025 0.000 0.232 78 G C -0.557 174.355 174.900 0.019 0.000 1.680 78 G CA -0.614 44.499 45.100 0.022 0.000 0.922 78 G HN -0.448 7.852 8.290 0.016 0.000 0.723 79 I N -0.345 120.236 120.570 0.018 0.000 2.614 79 I HA -0.297 3.882 4.170 0.014 0.000 0.258 79 I C 0.295 176.421 176.117 0.015 0.000 1.189 79 I CA 1.638 62.947 61.300 0.015 0.000 1.462 79 I CB 0.276 38.284 38.000 0.013 0.000 1.092 79 I HN 0.423 8.645 8.210 0.020 0.000 0.442 80 A N -1.634 121.196 122.820 0.018 0.000 1.933 80 A HA -0.196 4.132 4.320 0.013 0.000 0.218 80 A C 1.567 179.161 177.584 0.018 0.000 1.175 80 A CA 2.818 54.865 52.037 0.017 0.000 0.628 80 A CB -0.865 18.146 19.000 0.019 0.000 0.814 80 A HN 0.034 8.162 8.150 0.021 0.034 0.444 81 T N -1.679 112.888 114.554 0.021 0.000 2.607 81 T HA -0.338 4.027 4.350 0.025 0.000 0.267 81 T C 1.388 176.100 174.700 0.019 0.000 1.049 81 T CA 3.215 65.329 62.100 0.022 0.000 1.162 81 T CB -1.190 67.691 68.868 0.022 0.000 0.863 81 T HN -0.008 8.245 8.240 0.023 0.000 0.424 82 I N -3.945 116.635 120.570 0.017 0.000 3.387 82 I HA -0.073 4.107 4.170 0.016 0.000 0.298 82 I C -0.311 175.814 176.117 0.014 0.000 1.311 82 I CA 1.634 62.943 61.300 0.015 0.000 1.318 82 I CB -0.806 37.202 38.000 0.013 0.000 1.023 82 I HN -0.347 7.873 8.210 0.017 0.000 0.540 83 T N 1.893 116.455 114.554 0.014 0.000 2.990 83 T HA 0.038 4.395 4.350 0.010 0.000 0.237 83 T C 2.052 176.760 174.700 0.013 0.000 1.009 83 T CA 2.006 64.113 62.100 0.012 0.000 1.195 83 T CB 0.658 69.532 68.868 0.010 0.000 0.885 83 T HN -0.521 7.515 8.240 0.015 0.213 0.424 84 R N 2.902 123.411 120.500 0.015 0.000 2.211 84 R HA -0.277 4.073 4.340 0.015 0.000 0.240 84 R C 1.809 178.120 176.300 0.019 0.000 1.144 84 R CA 2.318 58.429 56.100 0.018 0.000 0.992 84 R CB -1.632 28.681 30.300 0.022 0.000 0.869 84 R HN 0.052 8.332 8.270 0.015 0.000 0.462 85 G N -2.173 106.639 108.800 0.019 0.000 2.559 85 G HA2 -0.167 3.806 3.960 0.022 0.000 0.216 85 G HA3 -0.167 3.804 3.960 0.019 0.000 0.216 85 G C 0.604 175.514 174.900 0.017 0.000 1.126 85 G CA 0.775 45.886 45.100 0.019 0.000 0.778 85 G HN -0.406 7.896 8.290 0.018 -0.001 0.543 86 S N -0.869 114.839 115.700 0.015 0.000 2.497 86 S HA 0.139 4.617 4.470 0.012 0.000 0.218 86 S C 0.415 175.022 174.600 0.013 0.000 1.023 86 S CA 1.551 59.759 58.200 0.012 0.000 0.913 86 S CB 1.203 64.409 63.200 0.010 0.000 0.800 86 S HN -0.058 8.052 8.310 0.014 0.210 0.505 87 N N 0.176 118.884 118.700 0.014 0.000 2.205 87 N HA 0.123 4.871 4.740 0.013 0.000 0.201 87 N C 0.945 176.465 175.510 0.017 0.000 1.128 87 N CA 0.801 53.859 53.050 0.014 0.000 0.867 87 N CB 1.007 39.502 38.487 0.012 0.000 0.996 87 N HN -0.419 7.805 8.380 0.015 0.165 0.503 88 S N 1.844 117.556 115.700 0.020 0.000 2.469 88 S HA -0.294 4.192 4.470 0.026 0.000 0.238 88 S C 0.659 175.274 174.600 0.024 0.000 0.998 88 S CA 3.079 61.294 58.200 0.025 0.000 0.957 88 S CB -0.289 62.927 63.200 0.027 0.000 0.764 88 S HN -0.045 8.183 8.310 0.019 0.093 0.514 89 L N -0.686 120.549 121.223 0.020 0.000 1.960 89 L HA -0.215 4.137 4.340 0.021 0.000 0.209 89 L C 2.183 179.065 176.870 0.018 0.000 1.090 89 L CA 2.903 57.754 54.840 0.019 0.000 0.759 89 L CB -0.110 41.958 42.059 0.015 0.000 0.892 89 L HN -0.034 8.161 8.230 0.018 0.046 0.436 90 K N -0.574 119.835 120.400 0.015 0.000 1.977 90 K HA -0.351 3.978 4.320 0.014 0.000 0.218 90 K C 1.595 178.205 176.600 0.016 0.000 1.051 90 K CA 2.300 58.596 56.287 0.014 0.000 0.953 90 K CB -0.829 31.678 32.500 0.011 0.000 0.727 90 K HN 0.002 8.260 8.250 0.014 0.000 0.445 91 A N -2.543 120.287 122.820 0.015 0.000 2.285 91 A HA -0.186 4.142 4.320 0.014 0.000 0.214 91 A C -0.142 177.454 177.584 0.021 0.000 1.188 91 A CA 0.178 52.225 52.037 0.016 0.000 0.707 91 A CB -0.707 18.302 19.000 0.015 0.000 0.771 91 A HN -0.088 8.070 8.150 0.014 0.000 0.488 92 A N -0.936 121.899 122.820 0.024 0.000 2.386 92 A HA 0.029 4.369 4.320 0.033 0.000 0.246 92 A C -1.716 175.884 177.584 0.028 0.000 1.089 92 A CA -1.850 50.205 52.037 0.030 0.000 0.790 92 A CB -0.811 18.209 19.000 0.034 0.000 1.042 92 A HN -0.812 7.247 8.150 0.023 0.105 0.497 93 P HA 0.107 4.538 4.420 0.018 0.000 0.272 93 P C -0.420 176.896 177.300 0.026 0.000 1.230 93 P CA -0.721 62.394 63.100 0.024 0.000 0.788 93 P CB 0.586 32.299 31.700 0.022 0.000 0.949 94 V N 3.460 123.386 119.914 0.019 0.000 2.326 94 V HA -0.183 3.953 4.120 0.026 0.000 0.237 94 V C 2.142 178.252 176.094 0.026 0.000 1.044 94 V CA 2.448 64.761 62.300 0.022 0.000 1.035 94 V CB 0.031 31.863 31.823 0.014 0.000 0.675 94 V HN 0.014 8.212 8.190 0.013 0.000 0.470 95 E N -0.073 120.136 120.200 0.016 0.000 2.394 95 E HA -0.262 4.102 4.350 0.023 0.000 0.202 95 E C 2.315 178.939 176.600 0.041 0.000 1.029 95 E CA 2.560 58.970 56.400 0.017 0.000 0.855 95 E CB -0.214 29.480 29.700 -0.010 0.000 0.770 95 E HN 0.116 8.480 8.360 0.008 0.000 0.527 96 L N -1.287 119.967 121.223 0.052 0.000 2.141 96 L HA -0.297 4.119 4.340 0.127 0.000 0.209 96 L C 1.841 178.797 176.870 0.143 0.000 1.094 96 L CA 2.407 57.315 54.840 0.112 0.000 0.763 96 L CB -0.318 41.804 42.059 0.105 0.000 0.908 96 L HN -0.365 7.802 8.230 0.038 0.086 0.437 97 R N -2.360 118.195 120.500 0.092 0.000 2.211 97 R HA -0.354 4.031 4.340 0.075 0.000 0.240 97 R C 2.512 178.865 176.300 0.088 0.000 1.144 97 R CA 2.624 58.770 56.100 0.077 0.000 0.992 97 R CB -0.680 29.651 30.300 0.050 0.000 0.869 97 R HN 0.186 8.390 8.270 0.069 0.108 0.462 98 Q N -2.951 116.911 119.800 0.105 0.000 2.269 98 Q HA -0.142 4.246 4.340 0.080 0.000 0.201 98 Q C 0.883 176.995 176.000 0.188 0.000 0.946 98 Q CA 1.831 57.700 55.803 0.111 0.000 0.877 98 Q CB 0.379 29.169 28.738 0.088 0.000 0.963 98 Q HN -0.585 7.591 8.270 0.097 0.152 0.472 99 W N 0.094 121.392 121.300 -0.002 0.000 2.633 99 W HA -0.076 4.580 4.660 -0.007 0.000 0.295 99 W C 1.445 177.961 176.519 -0.005 0.000 1.133 99 W CA 2.839 60.181 57.345 -0.005 0.000 1.490 99 W CB 0.957 30.413 29.460 -0.007 0.000 1.127 99 W HN -0.409 7.835 8.180 0.294 0.112 0.538 100 L N -1.564 119.805 121.223 0.244 0.000 2.151 100 L HA -0.575 3.705 4.340 -0.100 0.000 0.215 100 L C 2.044 178.872 176.870 -0.070 0.000 1.084 100 L CA 3.664 58.516 54.840 0.020 0.000 0.764 100 L CB -1.257 40.850 42.059 0.081 0.000 0.891 100 L HN 0.179 8.659 8.230 0.416 0.000 0.435 101 E N -1.621 118.566 120.200 -0.023 0.000 2.147 101 E HA -0.471 3.860 4.350 -0.030 0.000 0.199 101 E C 2.691 179.230 176.600 -0.102 0.000 1.005 101 E CA 3.340 59.715 56.400 -0.041 0.000 0.810 101 E CB -0.554 29.139 29.700 -0.011 0.000 0.736 101 E HN 0.150 8.497 8.360 0.035 0.035 0.460 102 E N -2.501 117.592 120.200 -0.178 0.000 2.190 102 E HA -0.120 4.124 4.350 -0.177 0.000 0.191 102 E C 2.113 178.491 176.600 -0.369 0.000 0.978 102 E CA 2.338 58.580 56.400 -0.264 0.000 0.839 102 E CB 0.539 30.035 29.700 -0.340 0.000 0.787 102 E HN 0.241 8.385 8.360 -0.164 0.118 0.473 103 V N -1.130 118.484 119.914 -0.500 0.000 3.649 103 V HA -0.142 3.709 4.120 -0.447 0.000 0.275 103 V C 0.615 176.569 176.094 -0.233 0.000 1.281 103 V CA 2.411 64.426 62.300 -0.474 0.000 1.143 103 V CB -0.033 31.336 31.823 -0.757 0.000 0.892 103 V HN -0.573 7.207 8.190 -0.486 0.118 0.441 104 L N -0.840 120.284 121.223 -0.164 0.000 2.433 104 L HA 0.104 4.397 4.340 -0.078 0.000 0.200 104 L C 1.035 177.861 176.870 -0.073 0.000 1.059 104 L CA 1.560 56.347 54.840 -0.089 0.000 0.835 104 L CB 0.579 42.605 42.059 -0.055 0.000 1.076 104 L HN 0.183 8.167 8.230 -0.178 0.140 0.481 105 L N -1.795 119.383 121.223 -0.075 0.000 1.973 105 L HA -0.296 4.019 4.340 -0.042 0.000 0.208 105 L C 2.477 179.311 176.870 -0.061 0.000 1.073 105 L CA 2.419 57.225 54.840 -0.056 0.000 0.746 105 L CB -0.730 41.298 42.059 -0.051 0.000 0.891 105 L HN -0.740 7.437 8.230 -0.088 0.000 0.433 106 K N -2.330 118.023 120.400 -0.079 0.000 1.991 106 K HA -0.244 4.043 4.320 -0.056 0.000 0.212 106 K C 0.235 176.792 176.600 -0.071 0.000 1.049 106 K CA 2.109 58.351 56.287 -0.074 0.000 0.932 106 K CB 0.239 32.682 32.500 -0.095 0.000 0.717 106 K HN 0.104 8.297 8.250 -0.094 0.000 0.441 107 S N 0.000 115.642 115.700 -0.096 0.000 2.498 107 S HA 0.000 4.436 4.470 -0.057 0.000 0.327 107 S CA 0.000 58.152 58.200 -0.080 0.000 1.107 107 S CB 0.000 63.157 63.200 -0.072 0.000 0.593 107 S HN 0.000 8.233 8.310 -0.129 0.000 0.517