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 1wev_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGADD FAMEMGLACV VCRQMTVASG NQLVECQECH NLYHQDCHKP DATA SEQUENCE QVTDKEVNDP RLVWYCARCT RQMKRMAQKN QKSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 2.361 118.061 115.700 0.000 0.000 2.428 2 S HA 0.039 4.509 4.470 0.000 0.000 0.269 2 S C -0.995 173.605 174.600 -0.000 0.000 1.026 2 S CA -0.258 57.942 58.200 0.000 0.000 1.019 2 S CB 0.548 63.748 63.200 0.000 0.000 1.191 2 S HN 0.036 8.346 8.310 -0.000 0.000 0.429 3 S N 5.321 121.021 115.700 -0.000 0.000 2.462 3 S HA 0.427 4.897 4.470 -0.001 0.000 0.294 3 S C -0.145 174.455 174.600 -0.000 0.000 1.144 3 S CA -0.408 57.791 58.200 -0.000 0.000 1.088 3 S CB 0.618 63.817 63.200 -0.001 0.000 1.009 3 S HN 0.096 8.406 8.310 0.000 0.000 0.484 4 G N 2.797 111.597 108.800 -0.000 0.000 2.746 4 G HA2 0.142 4.103 3.960 0.000 0.000 0.297 4 G HA3 0.142 4.103 3.960 0.000 0.000 0.297 4 G C -1.070 173.830 174.900 -0.000 0.000 1.426 4 G CA 0.065 45.165 45.100 -0.000 0.000 0.989 4 G HN 0.141 8.430 8.290 -0.001 0.000 0.520 5 S N 0.407 116.107 115.700 -0.000 0.000 2.621 5 S HA 0.246 4.716 4.470 -0.001 0.000 0.302 5 S C -0.310 174.290 174.600 0.000 0.000 1.093 5 S CA -0.803 57.397 58.200 -0.001 0.000 1.017 5 S CB 1.273 64.473 63.200 -0.001 0.000 1.077 5 S HN 0.022 8.333 8.310 0.000 0.000 0.517 6 S N 2.621 118.321 115.700 0.000 0.000 2.614 6 S HA 0.177 4.648 4.470 0.002 0.000 0.288 6 S C -0.790 173.811 174.600 0.001 0.000 1.137 6 S CA 0.359 58.559 58.200 0.001 0.000 0.992 6 S CB 0.364 63.565 63.200 0.001 0.000 1.026 6 S HN 0.277 8.587 8.310 -0.001 0.000 0.486 7 G N 3.130 111.931 108.800 0.003 0.000 2.911 7 G HA2 -0.179 3.784 3.960 0.005 0.000 0.686 7 G HA3 -0.179 3.783 3.960 0.003 0.000 0.686 7 G C -2.129 172.774 174.900 0.005 0.000 1.136 7 G CA -0.193 44.909 45.100 0.004 0.000 0.764 7 G HN 0.181 8.473 8.290 0.003 0.000 0.626 8 A N 1.834 124.659 122.820 0.008 0.000 2.386 8 A HA 0.283 4.609 4.320 0.009 0.000 0.308 8 A C -1.221 176.373 177.584 0.017 0.000 1.128 8 A CA -0.477 51.568 52.037 0.012 0.000 0.789 8 A CB 1.487 20.496 19.000 0.016 0.000 1.325 8 A HN -0.010 8.146 8.150 0.009 0.000 0.437 9 D N -1.580 118.833 120.400 0.022 0.000 2.478 9 D HA 0.071 4.726 4.640 0.026 0.000 0.263 9 D C -1.383 174.953 176.300 0.060 0.000 1.153 9 D CA -0.404 53.615 54.000 0.031 0.000 1.038 9 D CB 1.212 42.022 40.800 0.016 0.000 1.120 9 D HN -0.040 8.342 8.370 0.019 0.000 0.564 10 D N -0.132 120.318 120.400 0.083 0.000 2.408 10 D HA 0.173 4.869 4.640 0.095 0.000 0.243 10 D C -1.466 174.969 176.300 0.224 0.000 1.075 10 D CA -0.462 53.603 54.000 0.110 0.000 0.832 10 D CB 0.549 41.392 40.800 0.071 0.000 1.162 10 D HN 0.116 8.530 8.370 0.073 0.000 0.515 11 F N 1.657 121.605 119.950 -0.002 0.000 2.741 11 F HA 0.108 4.634 4.527 -0.002 0.000 0.313 11 F C -0.495 175.304 175.800 -0.002 0.000 1.153 11 F CA -0.513 57.486 58.000 -0.002 0.000 0.931 11 F CB 2.752 41.752 39.000 -0.001 0.000 1.335 11 F HN -0.470 7.935 8.300 0.175 0.000 0.460 12 A N 1.472 123.775 122.820 -0.862 0.000 1.929 12 A HA -0.327 3.773 4.320 -0.366 0.000 0.221 12 A C 1.447 178.924 177.584 -0.179 0.000 1.211 12 A CA 3.227 54.950 52.037 -0.524 0.000 0.657 12 A CB -0.179 18.409 19.000 -0.687 0.000 0.827 12 A HN 0.490 7.386 8.150 -2.090 0.000 0.462 13 M N -4.181 115.410 119.600 -0.015 0.000 2.106 13 M HA -0.375 4.124 4.480 0.032 0.000 0.259 13 M C 2.182 178.506 176.300 0.040 0.000 1.068 13 M CA 2.032 57.374 55.300 0.070 0.000 1.100 13 M CB -1.622 31.081 32.600 0.172 0.000 1.351 13 M HN -0.141 8.192 8.290 0.072 0.000 0.404 14 E N -0.728 119.506 120.200 0.056 0.000 2.038 14 E HA -0.327 4.046 4.350 0.040 0.000 0.195 14 E C 2.370 178.971 176.600 0.002 0.000 1.000 14 E CA 2.819 59.241 56.400 0.036 0.000 0.803 14 E CB -0.373 29.357 29.700 0.050 0.000 0.750 14 E HN -0.155 8.144 8.360 0.099 0.121 0.448 15 M N -3.534 116.051 119.600 -0.024 0.000 2.124 15 M HA -0.326 4.137 4.480 -0.029 0.000 0.253 15 M C 0.983 177.266 176.300 -0.029 0.000 1.077 15 M CA 1.946 57.224 55.300 -0.036 0.000 1.085 15 M CB -0.063 32.500 32.600 -0.063 0.000 1.320 15 M HN -0.733 7.535 8.290 -0.037 0.000 0.404 16 G N -2.072 106.710 108.800 -0.029 0.000 2.212 16 G HA2 -0.305 3.641 3.960 -0.024 0.000 0.255 16 G HA3 -0.305 3.644 3.960 -0.019 0.000 0.255 16 G C 0.030 174.904 174.900 -0.043 0.000 1.062 16 G CA 0.279 45.362 45.100 -0.027 0.000 0.815 16 G HN -0.266 8.002 8.290 -0.031 0.004 0.497 17 L N -6.629 114.560 121.223 -0.056 0.000 2.910 17 L HA 0.313 4.608 4.340 -0.074 0.000 0.252 17 L C -1.532 175.277 176.870 -0.102 0.000 1.195 17 L CA -1.398 53.397 54.840 -0.075 0.000 1.003 17 L CB -0.379 41.639 42.059 -0.068 0.000 1.328 17 L HN -0.289 7.908 8.230 -0.055 0.000 0.540 18 A N -0.882 121.883 122.820 -0.092 0.000 2.312 18 A HA 0.417 4.794 4.320 -0.122 -0.130 0.328 18 A C -0.410 177.074 177.584 -0.166 0.000 1.158 18 A CA -1.951 50.023 52.037 -0.104 0.000 0.821 18 A CB 1.363 20.343 19.000 -0.034 0.000 1.170 18 A HN -0.861 7.171 8.150 -0.071 0.076 0.490 19 C N 0.156 119.305 119.300 -0.252 0.000 2.832 19 C HA -0.121 4.152 4.460 -0.332 -0.012 0.299 19 C C 0.901 175.762 174.990 -0.215 0.000 1.440 19 C CA -0.281 58.564 59.018 -0.289 0.000 2.191 19 C CB 1.137 28.716 27.740 -0.269 0.000 2.243 19 C HN -0.167 7.898 8.230 -0.275 0.000 0.720 20 V N -0.001 119.700 119.914 -0.355 0.000 3.565 20 V HA 0.147 4.168 4.120 -0.164 0.000 0.260 20 V C 0.097 176.093 176.094 -0.164 0.000 1.231 20 V CA 1.082 63.213 62.300 -0.282 0.000 1.100 20 V CB 0.852 32.431 31.823 -0.407 0.000 0.807 20 V HN 0.210 8.062 8.190 -0.564 0.000 0.454 21 V N -0.586 119.248 119.914 -0.133 0.000 2.227 21 V HA -0.333 3.816 4.120 0.048 0.000 0.238 21 V C 1.162 177.282 176.094 0.043 0.000 1.039 21 V CA 2.616 64.932 62.300 0.027 0.000 0.990 21 V CB -0.441 31.462 31.823 0.132 0.000 0.635 21 V HN -0.183 7.881 8.190 -0.210 0.000 0.453 22 C N -5.492 113.850 119.300 0.070 0.000 2.673 22 C HA 0.166 4.655 4.460 0.048 0.000 0.264 22 C C -0.084 174.937 174.990 0.052 0.000 1.304 22 C CA -1.437 57.618 59.018 0.061 0.000 1.727 22 C CB 0.523 28.300 27.740 0.062 0.000 1.932 22 C HN -0.427 7.867 8.230 0.108 0.000 0.563 23 R N -1.001 119.525 120.500 0.044 0.000 3.261 23 R HA -0.431 4.178 4.340 -0.006 -0.273 0.257 23 R C -1.521 174.811 176.300 0.054 0.000 1.014 23 R CA 0.930 57.045 56.100 0.025 0.000 0.681 23 R CB -3.028 27.282 30.300 0.017 0.000 1.155 23 R HN -0.172 8.073 8.270 0.038 0.047 0.424 24 Q N -3.054 116.813 119.800 0.112 0.000 2.668 24 Q HA 0.306 4.689 4.340 0.073 0.000 0.298 24 Q C -1.470 174.655 176.000 0.207 0.000 1.071 24 Q CA -1.708 54.174 55.803 0.131 0.000 0.789 24 Q CB 3.279 32.077 28.738 0.100 0.000 1.497 24 Q HN -0.644 7.722 8.270 0.160 0.000 0.460 25 M N -3.277 116.407 119.600 0.139 0.000 2.304 25 M HA 0.139 4.686 4.480 0.113 0.000 0.281 25 M C 0.529 176.920 176.300 0.152 0.000 1.014 25 M CA -0.030 55.340 55.300 0.117 0.000 1.054 25 M CB 1.064 33.670 32.600 0.009 0.000 1.551 25 M HN 0.413 8.751 8.290 0.081 0.000 0.548 26 T N 4.756 119.357 114.554 0.078 0.000 2.822 26 T HA -0.205 4.147 4.350 0.003 0.000 0.288 26 T C -0.149 174.547 174.700 -0.008 0.000 0.991 26 T CA 1.985 64.082 62.100 -0.004 0.000 1.176 26 T CB 0.273 69.100 68.868 -0.069 0.000 0.951 26 T HN -0.023 8.255 8.240 0.063 0.000 0.526 27 V N -2.420 117.505 119.914 0.019 0.000 3.160 27 V HA 0.545 4.862 4.120 0.007 -0.193 0.310 27 V C -1.735 174.357 176.094 -0.003 0.000 1.181 27 V CA -2.723 59.595 62.300 0.031 0.000 1.047 27 V CB 3.137 35.008 31.823 0.080 0.000 1.068 27 V HN -0.334 7.862 8.190 0.010 0.000 0.441 28 A N 1.247 124.065 122.820 -0.003 0.000 2.544 28 A HA 0.082 4.397 4.320 -0.008 0.000 0.291 28 A C -1.824 175.756 177.584 -0.006 0.000 1.055 28 A CA -0.619 51.412 52.037 -0.009 0.000 0.651 28 A CB 1.576 20.566 19.000 -0.017 0.000 1.296 28 A HN -0.428 7.614 8.150 0.009 0.114 0.431 29 S N 0.982 116.677 115.700 -0.008 0.000 3.184 29 S HA -0.331 4.135 4.470 -0.008 0.000 0.376 29 S C 0.540 175.138 174.600 -0.003 0.000 1.163 29 S CA 2.607 60.803 58.200 -0.006 0.000 1.314 29 S CB -1.273 61.923 63.200 -0.006 0.000 0.962 29 S HN 0.302 8.607 8.310 -0.009 0.000 0.543 30 G N 6.763 115.562 108.800 -0.001 0.000 2.399 30 G HA2 -0.329 3.634 3.960 0.005 0.000 0.216 30 G HA3 -0.329 3.635 3.960 0.007 0.000 0.216 30 G C 0.144 175.052 174.900 0.013 0.000 1.096 30 G CA 0.216 45.320 45.100 0.006 0.000 0.650 30 G HN 0.642 8.929 8.290 -0.005 0.000 0.512 31 N N 3.646 122.352 118.700 0.009 0.000 2.597 31 N HA 0.147 4.906 4.740 0.033 0.000 0.269 31 N C -1.212 174.333 175.510 0.058 0.000 1.204 31 N CA -1.530 51.529 53.050 0.015 0.000 0.947 31 N CB -0.912 37.555 38.487 -0.032 0.000 1.258 31 N HN 0.036 8.243 8.380 0.001 0.173 0.508 32 Q N -1.049 118.782 119.800 0.052 0.000 2.370 32 Q HA -0.024 4.359 4.340 0.071 0.000 0.186 32 Q C -0.708 175.342 176.000 0.082 0.000 1.093 32 Q CA -0.123 55.711 55.803 0.051 0.000 1.142 32 Q CB 1.345 30.069 28.738 -0.024 0.000 1.175 32 Q HN -0.893 7.294 8.270 0.023 0.096 0.625 33 L N -2.227 118.966 121.223 -0.050 0.000 2.334 33 L HA -0.047 4.153 4.340 -0.233 0.000 0.270 33 L C -0.691 176.003 176.870 -0.294 0.000 1.018 33 L CA -0.907 53.804 54.840 -0.216 0.000 0.811 33 L CB 1.592 43.469 42.059 -0.303 0.000 1.271 33 L HN 0.037 8.230 8.230 -0.061 0.000 0.443 34 V N -0.090 119.580 119.914 -0.408 0.000 3.007 34 V HA 0.274 4.095 4.120 -0.499 0.000 0.311 34 V C -2.077 173.759 176.094 -0.431 0.000 1.120 34 V CA -2.330 59.604 62.300 -0.610 0.000 0.980 34 V CB 4.268 35.302 31.823 -1.315 0.000 1.033 34 V HN -0.083 7.883 8.190 -0.374 0.000 0.429 35 E N 3.535 123.545 120.200 -0.317 0.000 2.199 35 E HA 0.280 4.801 4.350 -0.004 -0.174 0.265 35 E C -1.438 175.209 176.600 0.080 0.000 0.882 35 E CA -2.042 54.315 56.400 -0.072 0.000 0.759 35 E CB 2.081 31.746 29.700 -0.058 0.000 1.148 35 E HN 0.052 8.188 8.360 -0.374 0.000 0.412 36 C N 6.562 126.011 119.300 0.250 0.000 2.649 36 C HA 0.000 4.867 4.460 0.461 -0.130 0.377 36 C C 1.400 176.318 174.990 -0.119 0.000 1.321 36 C CA -0.569 58.601 59.018 0.253 0.000 2.368 36 C CB 2.488 30.397 27.740 0.281 0.000 2.597 36 C HN 0.188 8.581 8.230 0.272 0.000 0.678 37 Q N 1.101 120.805 119.800 -0.159 0.000 2.373 37 Q HA 0.075 4.058 4.340 -0.595 0.000 0.210 37 Q C 1.069 177.006 176.000 -0.105 0.000 0.913 37 Q CA 1.840 57.455 55.803 -0.312 0.000 0.911 37 Q CB 0.308 28.861 28.738 -0.308 0.000 1.040 37 Q HN 0.272 8.499 8.270 -0.072 0.000 0.521 38 E N -0.857 119.493 120.200 0.250 0.000 2.034 38 E HA -0.126 4.377 4.350 0.255 0.000 0.192 38 E C 1.302 178.052 176.600 0.249 0.000 0.963 38 E CA 1.838 58.387 56.400 0.248 0.000 0.831 38 E CB 0.237 30.012 29.700 0.125 0.000 0.801 38 E HN -0.641 7.940 8.360 0.369 0.000 0.463 39 C N -3.050 116.372 119.300 0.203 0.000 2.448 39 C HA -0.042 4.538 4.460 0.200 0.000 0.280 39 C C 0.095 175.270 174.990 0.308 0.000 1.398 39 C CA -0.093 59.058 59.018 0.222 0.000 1.774 39 C CB 0.253 28.112 27.740 0.199 0.000 1.888 39 C HN -0.208 8.132 8.230 0.183 0.000 0.519 40 H N -2.025 117.142 119.070 0.161 0.000 2.862 40 H HA -0.384 4.439 4.556 0.134 -0.187 0.290 40 H C -1.645 173.756 175.328 0.121 0.000 1.211 40 H CA 1.094 57.219 56.048 0.127 0.000 1.140 40 H CB -2.396 27.416 29.762 0.083 0.000 1.341 40 H HN 0.110 8.425 8.280 0.117 0.036 0.392 41 N N -1.993 116.858 118.700 0.251 0.000 2.466 41 N HA 0.167 4.973 4.740 0.110 0.000 0.294 41 N C -0.916 174.691 175.510 0.161 0.000 1.129 41 N CA -0.183 52.978 53.050 0.186 0.000 0.931 41 N CB 1.900 40.524 38.487 0.230 0.000 1.193 41 N HN -0.704 7.832 8.380 0.289 0.017 0.500 42 L N 1.555 122.752 121.223 -0.044 0.000 2.290 42 L HA 0.512 5.051 4.340 -0.062 -0.236 0.284 42 L C -0.930 175.776 176.870 -0.272 0.000 1.078 42 L CA 0.206 54.969 54.840 -0.127 0.000 0.815 42 L CB 0.638 42.584 42.059 -0.190 0.000 1.162 42 L HN 0.375 8.553 8.230 -0.087 0.000 0.435 43 Y N 1.460 121.672 120.300 -0.147 0.000 2.327 43 Y HA 0.189 4.750 4.550 0.020 0.000 0.325 43 Y C -1.058 174.751 175.900 -0.151 0.000 0.999 43 Y CA -1.480 56.581 58.100 -0.065 0.000 1.195 43 Y CB 3.027 41.529 38.460 0.070 0.000 1.132 43 Y HN 0.826 8.944 8.280 -0.076 0.117 0.455 44 H N 6.420 125.539 119.070 0.081 0.000 3.046 44 H HA -0.070 4.592 4.556 -0.035 -0.127 0.303 44 H C 1.389 176.765 175.328 0.080 0.000 1.002 44 H CA 1.729 57.798 56.048 0.034 0.000 1.460 44 H CB 0.274 30.059 29.762 0.038 0.000 1.493 44 H HN 0.615 8.963 8.280 0.113 0.000 0.559 45 Q N 5.912 125.790 119.800 0.129 0.000 2.268 45 Q HA -0.517 3.867 4.340 0.073 0.000 0.213 45 Q C 1.461 177.572 176.000 0.185 0.000 0.995 45 Q CA 4.063 59.928 55.803 0.103 0.000 0.901 45 Q CB -0.214 28.546 28.738 0.036 0.000 0.921 45 Q HN 0.675 8.880 8.270 0.075 0.110 0.421 46 D N -1.154 119.353 120.400 0.178 0.000 2.355 46 D HA -0.039 4.678 4.640 0.129 0.000 0.233 46 D C 1.169 177.586 176.300 0.194 0.000 0.997 46 D CA 1.773 55.859 54.000 0.143 0.000 0.920 46 D CB -0.018 40.820 40.800 0.064 0.000 1.063 46 D HN -0.663 7.867 8.370 0.189 -0.047 0.465 47 C N -0.259 119.172 119.300 0.218 0.000 2.391 47 C HA -0.256 4.304 4.460 0.167 0.000 0.276 47 C C 0.697 175.883 174.990 0.326 0.000 1.191 47 C CA 1.936 61.101 59.018 0.244 0.000 1.808 47 C CB -1.170 26.739 27.740 0.283 0.000 2.095 47 C HN 0.164 8.516 8.230 0.204 0.000 0.478 48 H N 0.098 119.341 119.070 0.288 0.000 2.836 48 H HA -0.096 4.651 4.556 0.318 0.000 0.368 48 H C 0.386 175.814 175.328 0.166 0.000 1.164 48 H CA 0.873 57.091 56.048 0.284 0.000 1.425 48 H CB 1.404 31.389 29.762 0.371 0.000 1.414 48 H HN -0.229 8.326 8.280 0.490 0.019 0.614 49 K N 1.085 121.319 120.400 -0.276 0.000 1.965 49 K HA -0.122 4.157 4.320 -0.068 0.000 0.214 49 K C -1.110 175.442 176.600 -0.079 0.000 1.046 49 K CA 2.814 58.991 56.287 -0.183 0.000 0.944 49 K CB -1.147 31.187 32.500 -0.276 0.000 0.726 49 K HN 0.216 8.027 8.250 -0.731 0.000 0.441 50 P HA -0.024 4.408 4.420 0.020 0.000 0.269 50 P C -1.410 175.990 177.300 0.166 0.000 1.263 50 P CA -0.222 62.903 63.100 0.042 0.000 0.813 50 P CB -0.321 31.407 31.700 0.046 0.000 0.868 51 Q N 3.156 123.027 119.800 0.118 0.000 2.413 51 Q HA -0.341 4.218 4.340 0.145 -0.132 0.298 51 Q C 0.037 176.129 176.000 0.154 0.000 1.186 51 Q CA 0.701 56.581 55.803 0.128 0.000 1.014 51 Q CB -0.629 28.156 28.738 0.079 0.000 1.130 51 Q HN 0.138 8.453 8.270 0.075 0.000 0.410 52 V N 6.180 126.213 119.914 0.199 0.000 2.572 52 V HA -0.147 4.108 4.120 0.225 0.000 0.291 52 V C 0.095 176.239 176.094 0.083 0.000 1.039 52 V CA 0.881 63.288 62.300 0.178 0.000 1.055 52 V CB 0.539 32.450 31.823 0.146 0.000 0.969 52 V HN -0.295 8.030 8.190 0.225 0.000 0.482 53 T N 0.321 114.915 114.554 0.067 0.000 2.899 53 T HA 0.100 4.469 4.350 0.032 0.000 0.284 53 T C 0.438 175.139 174.700 0.001 0.000 1.004 53 T CA -2.121 60.000 62.100 0.034 0.000 1.043 53 T CB 2.402 71.292 68.868 0.037 0.000 1.013 53 T HN -0.315 7.982 8.240 0.094 0.000 0.518 54 D N 2.015 122.412 120.400 -0.005 0.000 2.144 54 D HA -0.288 4.330 4.640 -0.037 0.000 0.199 54 D C 1.876 178.161 176.300 -0.024 0.000 0.984 54 D CA 3.569 57.556 54.000 -0.022 0.000 0.834 54 D CB -0.006 40.785 40.800 -0.015 0.000 0.955 54 D HN 0.536 8.909 8.370 0.003 0.000 0.465 55 K N -1.800 118.595 120.400 -0.009 0.000 2.097 55 K HA -0.334 3.979 4.320 -0.012 0.000 0.206 55 K C 2.021 178.615 176.600 -0.009 0.000 1.049 55 K CA 3.056 59.338 56.287 -0.007 0.000 0.933 55 K CB -0.312 32.191 32.500 0.004 0.000 0.717 55 K HN 0.118 8.352 8.250 -0.001 0.015 0.442 56 E N -1.640 118.560 120.200 0.001 0.000 2.038 56 E HA -0.362 4.005 4.350 0.028 0.000 0.195 56 E C 1.644 178.219 176.600 -0.041 0.000 1.000 56 E CA 2.726 59.133 56.400 0.012 0.000 0.803 56 E CB 0.119 29.856 29.700 0.063 0.000 0.750 56 E HN -0.777 7.503 8.360 0.008 0.084 0.448 57 V N -6.203 113.649 119.914 -0.102 0.000 2.392 57 V HA -0.401 3.577 4.120 -0.237 0.000 0.249 57 V C 1.276 177.307 176.094 -0.105 0.000 1.059 57 V CA 2.680 64.881 62.300 -0.165 0.000 1.051 57 V CB -0.114 31.596 31.823 -0.189 0.000 0.658 57 V HN -0.746 7.390 8.190 -0.089 0.000 0.455 58 N N -1.158 117.502 118.700 -0.067 0.000 2.106 58 N HA -0.184 4.523 4.740 -0.054 0.000 0.188 58 N C 0.539 176.026 175.510 -0.038 0.000 1.029 58 N CA 1.838 54.859 53.050 -0.048 0.000 0.848 58 N CB 0.051 38.518 38.487 -0.033 0.000 1.007 58 N HN -0.621 7.631 8.380 -0.059 0.093 0.423 59 D N 0.252 120.635 120.400 -0.028 0.000 2.659 59 D HA -0.026 4.606 4.640 -0.014 0.000 0.264 59 D C -0.067 176.219 176.300 -0.024 0.000 1.329 59 D CA 0.644 54.633 54.000 -0.018 0.000 0.963 59 D CB 0.043 40.841 40.800 -0.004 0.000 1.136 59 D HN -0.384 7.971 8.370 -0.026 0.000 0.554 60 P HA -0.147 4.255 4.420 -0.031 0.000 0.221 60 P C -0.320 176.968 177.300 -0.019 0.000 1.150 60 P CA 1.038 64.124 63.100 -0.023 0.000 0.800 60 P CB 0.492 32.181 31.700 -0.019 0.000 0.787 61 R N -2.186 118.306 120.500 -0.014 0.000 2.586 61 R HA 0.125 4.458 4.340 -0.012 0.000 0.306 61 R C -0.657 175.636 176.300 -0.012 0.000 1.079 61 R CA -1.856 54.237 56.100 -0.011 0.000 1.083 61 R CB -1.256 29.041 30.300 -0.005 0.000 1.306 61 R HN -0.049 8.187 8.270 -0.012 0.027 0.567 62 L N 0.573 121.787 121.223 -0.015 0.000 2.317 62 L HA 0.189 4.526 4.340 -0.006 0.000 0.281 62 L C -0.996 175.854 176.870 -0.034 0.000 1.024 62 L CA -0.582 54.253 54.840 -0.009 0.000 0.810 62 L CB 2.005 44.073 42.059 0.014 0.000 1.240 62 L HN -0.718 7.404 8.230 -0.018 0.096 0.427 63 V N 6.648 126.522 119.914 -0.067 0.000 2.320 63 V HA 0.169 4.156 4.120 -0.221 0.000 0.265 63 V C -1.487 174.450 176.094 -0.262 0.000 1.048 63 V CA -0.939 61.235 62.300 -0.209 0.000 0.865 63 V CB 0.287 31.970 31.823 -0.233 0.000 1.043 63 V HN 0.152 8.317 8.190 -0.041 0.000 0.474 64 W N 9.145 130.193 121.300 -0.420 0.000 2.316 64 W HA 0.108 4.641 4.660 -0.210 0.000 0.311 64 W C -2.277 173.969 176.519 -0.455 0.000 1.217 64 W CA -0.244 56.906 57.345 -0.325 0.000 1.199 64 W CB 1.496 30.828 29.460 -0.213 0.000 1.202 64 W HN -0.104 8.034 8.180 -0.071 0.000 0.528 65 Y N 6.465 126.371 120.300 -0.657 0.000 2.329 65 Y HA 0.213 4.543 4.550 -0.367 0.000 0.328 65 Y C -0.584 174.757 175.900 -0.933 0.000 0.992 65 Y CA -2.351 55.404 58.100 -0.574 0.000 1.151 65 Y CB 1.634 39.905 38.460 -0.314 0.000 1.150 65 Y HN -0.107 7.640 8.280 -0.889 0.000 0.450 66 C N 1.000 119.883 119.300 -0.696 0.000 2.662 66 C HA 0.058 3.957 4.460 -0.936 0.000 0.420 66 C C 1.417 176.239 174.990 -0.281 0.000 1.314 66 C CA -2.365 56.256 59.018 -0.661 0.000 1.963 66 C CB 1.270 28.594 27.740 -0.693 0.000 2.686 66 C HN 0.111 8.117 8.230 -0.373 0.000 0.609 67 A N 5.643 128.350 122.820 -0.189 0.000 1.894 67 A HA -0.448 3.757 4.320 -0.192 0.000 0.220 67 A C 1.936 179.438 177.584 -0.136 0.000 1.237 67 A CA 3.671 55.590 52.037 -0.196 0.000 0.660 67 A CB -0.363 18.491 19.000 -0.244 0.000 0.835 67 A HN 0.102 8.215 8.150 -0.063 0.000 0.461 68 R N -3.013 117.426 120.500 -0.101 0.000 2.178 68 R HA -0.369 3.957 4.340 -0.023 0.000 0.257 68 R C 2.291 178.558 176.300 -0.055 0.000 1.163 68 R CA 2.886 58.965 56.100 -0.035 0.000 0.981 68 R CB -0.669 29.658 30.300 0.045 0.000 0.878 68 R HN 0.358 8.555 8.270 -0.121 0.000 0.454 69 C N -2.042 117.203 119.300 -0.091 0.000 2.564 69 C HA -0.001 4.400 4.460 -0.099 0.000 0.281 69 C C 1.724 176.609 174.990 -0.174 0.000 1.314 69 C CA 2.973 61.914 59.018 -0.128 0.000 1.706 69 C CB -0.867 26.784 27.740 -0.148 0.000 2.109 69 C HN 0.426 8.451 8.230 -0.111 0.139 0.502 70 T N 2.773 117.219 114.554 -0.179 0.000 2.685 70 T HA -0.526 3.705 4.350 -0.199 0.000 0.268 70 T C 1.802 176.425 174.700 -0.128 0.000 1.034 70 T CA 5.353 67.354 62.100 -0.165 0.000 1.149 70 T CB -0.324 68.456 68.868 -0.146 0.000 0.860 70 T HN 0.116 8.252 8.240 -0.175 0.000 0.449 71 R N -1.176 119.260 120.500 -0.108 0.000 2.090 71 R HA -0.279 4.015 4.340 -0.077 0.000 0.228 71 R C 0.874 177.130 176.300 -0.075 0.000 1.110 71 R CA 2.612 58.663 56.100 -0.081 0.000 0.973 71 R CB -0.505 29.755 30.300 -0.067 0.000 0.869 71 R HN 0.106 8.195 8.270 -0.112 0.114 0.440 72 Q N -1.108 118.643 119.800 -0.082 0.000 1.969 72 Q HA -0.198 4.109 4.340 -0.055 0.000 0.198 72 Q C 1.668 177.616 176.000 -0.086 0.000 0.978 72 Q CA 1.942 57.702 55.803 -0.072 0.000 0.830 72 Q CB 0.175 28.874 28.738 -0.066 0.000 0.896 72 Q HN -0.822 7.291 8.270 -0.091 0.103 0.431 73 M N -3.117 116.408 119.600 -0.125 0.000 2.153 73 M HA -0.358 4.050 4.480 -0.121 0.000 0.253 73 M C 1.183 177.424 176.300 -0.098 0.000 1.081 73 M CA 2.776 57.995 55.300 -0.136 0.000 1.076 73 M CB 0.111 32.582 32.600 -0.215 0.000 1.350 73 M HN -0.202 7.998 8.290 -0.150 0.000 0.401 74 K N -1.948 118.398 120.400 -0.090 0.000 2.165 74 K HA -0.181 4.101 4.320 -0.064 0.000 0.270 74 K C -0.226 176.342 176.600 -0.052 0.000 1.091 74 K CA 0.859 57.105 56.287 -0.067 0.000 1.019 74 K CB -0.937 31.525 32.500 -0.063 0.000 1.101 74 K HN -0.688 7.480 8.250 -0.100 0.022 0.397 75 R N 1.673 122.145 120.500 -0.046 0.000 2.164 75 R HA 0.049 4.369 4.340 -0.034 0.000 0.198 75 R C 1.163 177.446 176.300 -0.029 0.000 1.028 75 R CA 0.531 56.610 56.100 -0.036 0.000 1.083 75 R CB 0.256 30.536 30.300 -0.034 0.000 1.026 75 R HN -0.255 7.986 8.270 -0.048 0.000 0.514 76 M N 0.594 120.177 119.600 -0.028 0.000 2.426 76 M HA -0.160 4.308 4.480 -0.020 0.000 0.261 76 M C 0.436 176.723 176.300 -0.022 0.000 1.068 76 M CA 0.527 55.813 55.300 -0.023 0.000 1.066 76 M CB -0.243 32.344 32.600 -0.022 0.000 1.399 76 M HN -0.164 8.107 8.290 -0.032 0.000 0.449 77 A N -4.487 118.317 122.820 -0.025 0.000 2.511 77 A HA -0.364 3.940 4.320 -0.027 0.000 0.297 77 A C -1.500 176.072 177.584 -0.020 0.000 1.476 77 A CA 0.342 52.365 52.037 -0.023 0.000 0.757 77 A CB -2.103 16.884 19.000 -0.021 0.000 1.072 77 A HN -0.069 8.000 8.150 -0.029 0.063 0.413 78 Q N -7.775 112.013 119.800 -0.020 0.000 2.346 78 Q HA -0.411 3.919 4.340 -0.017 0.000 0.302 78 Q C -1.258 174.734 176.000 -0.014 0.000 1.196 78 Q CA 1.446 57.239 55.803 -0.017 0.000 0.929 78 Q CB -1.911 26.817 28.738 -0.017 0.000 1.245 78 Q HN 0.373 8.629 8.270 -0.023 0.000 0.502 79 K N -0.870 119.521 120.400 -0.014 0.000 2.303 79 K HA 0.131 4.444 4.320 -0.011 0.000 0.233 79 K C -0.376 176.217 176.600 -0.011 0.000 1.046 79 K CA -2.126 54.154 56.287 -0.012 0.000 0.895 79 K CB 2.201 34.693 32.500 -0.012 0.000 1.220 79 K HN -0.104 7.999 8.250 -0.016 0.137 0.470 80 N N 0.898 119.593 118.700 -0.009 0.000 2.357 80 N HA -0.200 4.536 4.740 -0.008 0.000 0.257 80 N C -0.827 174.678 175.510 -0.009 0.000 1.250 80 N CA 1.204 54.249 53.050 -0.008 0.000 0.862 80 N CB 0.392 38.875 38.487 -0.007 0.000 1.066 80 N HN 0.142 8.516 8.380 -0.009 0.000 0.468 81 Q N 3.564 123.359 119.800 -0.008 0.000 2.322 81 Q HA 0.088 4.422 4.340 -0.010 0.000 0.256 81 Q C 0.367 176.363 176.000 -0.007 0.000 0.960 81 Q CA -0.223 55.575 55.803 -0.009 0.000 0.934 81 Q CB 1.088 29.820 28.738 -0.009 0.000 1.200 81 Q HN 0.331 8.597 8.270 -0.008 0.000 0.435 82 K N 4.611 125.006 120.400 -0.008 0.000 2.044 82 K HA -0.076 4.240 4.320 -0.006 0.000 0.204 82 K C -0.462 176.134 176.600 -0.006 0.000 1.045 82 K CA 0.861 57.144 56.287 -0.007 0.000 0.951 82 K CB 0.555 33.051 32.500 -0.007 0.000 0.738 82 K HN 0.610 8.854 8.250 -0.009 0.000 0.443 83 S N -3.853 111.843 115.700 -0.007 0.000 2.537 83 S HA 0.163 4.630 4.470 -0.005 0.000 0.270 83 S C -1.896 172.700 174.600 -0.007 0.000 1.142 83 S CA -0.180 58.016 58.200 -0.006 0.000 0.870 83 S CB 1.094 64.291 63.200 -0.005 0.000 1.112 83 S HN -0.333 7.973 8.310 -0.008 0.000 0.466 84 G N 2.099 110.895 108.800 -0.006 0.000 2.046 84 G HA2 -0.024 3.933 3.960 -0.006 0.000 0.245 84 G HA3 -0.024 3.932 3.960 -0.007 0.000 0.245 84 G C -2.892 172.005 174.900 -0.005 0.000 1.723 84 G CA 0.041 45.138 45.100 -0.006 0.000 0.909 84 G HN -0.224 8.063 8.290 -0.005 0.000 0.737 85 P HA 0.072 4.491 4.420 -0.002 0.000 0.270 85 P C -0.563 176.736 177.300 -0.002 0.000 1.242 85 P CA -0.425 62.673 63.100 -0.002 0.000 0.768 85 P CB 0.876 32.576 31.700 -0.001 0.000 0.820 86 S N 3.255 118.954 115.700 -0.002 0.000 2.488 86 S HA 0.015 4.483 4.470 -0.002 0.000 0.278 86 S C -0.275 174.326 174.600 0.000 0.000 1.259 86 S CA 0.298 58.497 58.200 -0.001 0.000 1.061 86 S CB 0.563 63.762 63.200 -0.002 0.000 0.910 86 S HN 0.224 8.533 8.310 -0.002 0.000 0.491 87 S N 4.063 119.763 115.700 0.001 0.000 2.634 87 S HA 0.314 4.786 4.470 0.003 0.000 0.296 87 S C 0.155 174.757 174.600 0.004 0.000 1.104 87 S CA -0.502 57.700 58.200 0.003 0.000 0.920 87 S CB 0.911 64.114 63.200 0.004 0.000 1.111 87 S HN 0.228 8.538 8.310 0.001 0.000 0.493 88 G N 0.000 108.803 108.800 0.005 0.000 5.446 88 G HA2 0.000 nan 3.960 nan 0.000 0.244 88 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 88 G CA 0.000 45.103 45.100 0.006 0.000 0.502 88 G HN 0.000 8.293 8.290 0.005 0.000 0.925