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 1dz5_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVPETRPNHT IYINNLNEKI KKDELKKSLH AIFSRFGQIL DILVSRSLKM DATA SEQUENCE RGQAFVIFKE VSSATNALRS MQGFPFYDKP MRIQYAKTDS DIIAKMKGTF DATA SEQUENCE V 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 A HA 0.000 4.331 4.320 0.018 0.000 0.244 1 A C 0.000 177.596 177.584 0.020 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 V N -0.206 119.722 119.914 0.023 0.000 4.438 2 V HA -0.131 4.007 4.120 0.030 0.000 0.425 2 V C -1.859 174.253 176.094 0.030 0.000 0.682 2 V CA -0.009 62.307 62.300 0.027 0.000 1.725 2 V CB -0.515 31.323 31.823 0.024 0.000 2.088 2 V HN 0.082 8.286 8.190 0.023 0.000 0.484 3 P HA 0.242 4.682 4.420 0.033 0.000 0.307 3 P C -1.128 176.200 177.300 0.046 0.000 1.306 3 P CA -0.351 62.772 63.100 0.039 0.000 0.742 3 P CB 1.009 32.735 31.700 0.044 0.000 1.349 4 E N -2.394 117.837 120.200 0.052 0.000 2.383 4 E HA 0.109 4.499 4.350 0.066 0.000 0.275 4 E C 0.546 177.196 176.600 0.083 0.000 0.918 4 E CA -0.670 55.766 56.400 0.061 0.000 0.764 4 E CB 2.003 31.729 29.700 0.042 0.000 1.252 4 E HN 0.132 8.522 8.360 0.050 0.000 0.449 5 T N 2.033 116.655 114.554 0.114 0.000 2.866 5 T HA -0.130 4.320 4.350 0.166 0.000 0.250 5 T C -0.176 174.601 174.700 0.128 0.000 1.033 5 T CA 1.002 63.202 62.100 0.167 0.000 1.145 5 T CB 0.731 69.746 68.868 0.246 0.000 0.866 5 T HN 0.356 8.663 8.240 0.112 0.000 0.434 6 R N -1.161 119.382 120.500 0.071 0.000 3.229 6 R HA -0.259 4.001 4.340 -0.133 0.000 0.558 6 R C -2.739 173.421 176.300 -0.233 0.000 0.879 6 R CA -0.083 55.968 56.100 -0.080 0.000 1.671 6 R CB -1.113 29.160 30.300 -0.045 0.000 2.047 6 R HN -0.356 7.973 8.270 0.098 0.000 0.564 7 P HA 0.014 3.695 4.420 -1.233 0.000 0.280 7 P C -1.501 175.687 177.300 -0.187 0.000 1.244 7 P CA -0.510 62.130 63.100 -0.766 0.000 0.784 7 P CB 0.834 32.044 31.700 -0.818 0.000 0.913 8 N N 2.828 121.549 118.700 0.035 0.000 2.699 8 N HA 0.029 4.763 4.740 -0.010 0.000 0.271 8 N C -1.084 174.569 175.510 0.238 0.000 1.216 8 N CA 0.722 53.825 53.050 0.088 0.000 0.844 8 N CB 1.261 39.816 38.487 0.114 0.000 1.462 8 N HN 0.036 8.523 8.380 0.179 0.000 0.555 9 H N -0.947 118.201 119.070 0.131 0.000 1.885 9 H HA -0.522 4.116 4.556 0.136 0.000 0.090 9 H C -0.750 174.721 175.328 0.239 0.000 0.597 9 H CA 3.139 59.283 56.048 0.160 0.000 1.852 9 H CB -0.378 29.468 29.762 0.140 0.000 2.184 9 H HN 0.364 8.644 8.280 -0.000 0.000 0.953 10 T N -2.835 111.978 114.554 0.431 0.000 2.619 10 T HA 0.316 4.959 4.350 0.487 0.000 0.244 10 T C -1.609 173.321 174.700 0.383 0.000 0.893 10 T CA -2.005 60.337 62.100 0.402 0.000 1.093 10 T CB 1.836 70.873 68.868 0.281 0.000 1.567 10 T HN -0.261 8.214 8.240 0.424 0.019 0.549 11 I N -5.458 115.269 120.570 0.261 0.000 3.458 11 I HA 0.408 4.734 4.170 0.252 -0.006 0.316 11 I C -2.961 173.174 176.117 0.030 0.000 1.202 11 I CA -1.620 59.765 61.300 0.142 0.000 0.929 11 I CB 3.646 41.624 38.000 -0.036 0.000 1.340 11 I HN -0.300 8.029 8.210 0.198 0.000 0.481 12 Y N -4.113 115.998 120.300 -0.316 0.000 2.399 12 Y HA 0.549 4.934 4.550 -0.523 -0.148 0.327 12 Y C -2.367 173.293 175.900 -0.400 0.000 1.111 12 Y CA -1.519 56.212 58.100 -0.616 0.000 1.047 12 Y CB 2.041 39.499 38.460 -1.669 0.000 1.259 12 Y HN 0.706 8.702 8.280 -0.283 0.114 0.434 13 I N 4.838 125.163 120.570 -0.410 0.000 2.713 13 I HA 0.425 4.508 4.170 -0.367 -0.133 0.300 13 I C -0.619 175.370 176.117 -0.213 0.000 1.009 13 I CA -0.273 60.859 61.300 -0.279 0.000 1.305 13 I CB 1.393 39.407 38.000 0.022 0.000 1.430 13 I HN -0.170 7.875 8.210 -0.275 0.000 0.546 14 N N 1.331 119.947 118.700 -0.140 0.000 2.774 14 N HA 0.505 5.458 4.740 0.061 -0.176 0.264 14 N C -0.476 175.059 175.510 0.042 0.000 1.415 14 N CA -1.478 51.569 53.050 -0.005 0.000 0.815 14 N CB 3.001 41.492 38.487 0.006 0.000 1.514 14 N HN 0.583 8.882 8.380 -0.134 0.000 0.523 15 N N -2.623 116.116 118.700 0.066 0.000 2.741 15 N HA -0.415 4.365 4.740 0.066 0.000 0.250 15 N C -0.905 174.664 175.510 0.098 0.000 1.115 15 N CA 1.321 54.413 53.050 0.070 0.000 0.724 15 N CB -0.362 38.158 38.487 0.055 0.000 1.090 15 N HN 0.164 8.589 8.380 0.076 0.000 0.558 16 L N -1.285 120.002 121.223 0.107 0.000 2.371 16 L HA -0.172 4.296 4.340 0.213 0.000 0.234 16 L C -0.627 176.311 176.870 0.114 0.000 1.230 16 L CA 0.969 55.890 54.840 0.136 0.000 0.825 16 L CB 0.865 42.975 42.059 0.085 0.000 1.157 16 L HN -0.907 7.232 8.230 0.091 0.146 0.565 17 N N -1.625 117.146 118.700 0.118 0.000 2.482 17 N HA -0.111 4.691 4.740 0.103 0.000 0.260 17 N C -0.142 175.392 175.510 0.039 0.000 1.236 17 N CA 1.145 54.251 53.050 0.093 0.000 0.938 17 N CB 1.070 39.625 38.487 0.113 0.000 1.128 17 N HN 0.155 8.611 8.380 0.127 0.000 0.448 18 E N -0.188 120.030 120.200 0.030 0.000 2.585 18 E HA 0.106 4.461 4.350 0.008 0.000 0.206 18 E C -1.223 175.373 176.600 -0.007 0.000 1.007 18 E CA 0.198 56.605 56.400 0.012 0.000 1.028 18 E CB -0.079 29.633 29.700 0.019 0.000 1.087 18 E HN 0.270 8.655 8.360 0.041 0.000 0.455 19 K N -1.926 118.459 120.400 -0.025 0.000 2.788 19 K HA 0.154 4.450 4.320 -0.039 0.000 0.190 19 K C -1.342 175.196 176.600 -0.103 0.000 1.143 19 K CA -0.149 56.110 56.287 -0.047 0.000 1.099 19 K CB 0.056 32.539 32.500 -0.029 0.000 0.767 19 K HN -0.240 7.916 8.250 -0.025 0.080 0.466 20 I N 0.805 121.302 120.570 -0.122 0.000 2.664 20 I HA 0.032 4.031 4.170 -0.286 0.000 0.308 20 I C -0.503 175.530 176.117 -0.139 0.000 0.984 20 I CA -1.747 59.432 61.300 -0.202 0.000 1.213 20 I CB 0.864 38.731 38.000 -0.221 0.000 1.379 20 I HN -0.297 7.862 8.210 -0.085 0.000 0.501 21 K N 0.727 121.037 120.400 -0.150 0.000 2.520 21 K HA -0.028 4.245 4.320 -0.079 0.000 0.205 21 K C 0.406 176.957 176.600 -0.081 0.000 1.035 21 K CA -0.058 56.170 56.287 -0.097 0.000 1.188 21 K CB 0.418 32.864 32.500 -0.090 0.000 0.894 21 K HN 0.343 8.472 8.250 -0.202 0.000 0.497 22 K N -2.192 118.157 120.400 -0.086 0.000 8.070 22 K HA -0.470 3.813 4.320 -0.062 0.000 0.487 22 K C 0.286 176.847 176.600 -0.064 0.000 0.363 22 K CA 3.578 59.827 56.287 -0.065 0.000 1.957 22 K CB -1.434 31.038 32.500 -0.046 0.000 0.676 22 K HN 0.190 8.276 8.250 -0.103 0.102 0.908 23 D N -1.376 118.988 120.400 -0.059 0.000 2.219 23 D HA -0.146 4.468 4.640 -0.044 0.000 0.205 23 D C 1.842 178.115 176.300 -0.045 0.000 0.970 23 D CA 3.031 57.002 54.000 -0.047 0.000 0.851 23 D CB 0.009 40.784 40.800 -0.040 0.000 0.943 23 D HN -0.061 8.189 8.370 -0.060 0.084 0.488 24 E N -1.712 118.442 120.200 -0.077 0.000 2.204 24 E HA -0.244 4.093 4.350 -0.021 0.000 0.194 24 E C 1.939 178.514 176.600 -0.043 0.000 0.989 24 E CA 2.815 59.166 56.400 -0.081 0.000 0.824 24 E CB -0.340 29.213 29.700 -0.245 0.000 0.756 24 E HN 0.403 8.678 8.360 -0.097 0.027 0.477 25 L N -0.999 120.171 121.223 -0.088 0.000 2.109 25 L HA -0.281 3.956 4.340 -0.173 0.000 0.207 25 L C 1.511 178.345 176.870 -0.059 0.000 1.086 25 L CA 3.124 57.895 54.840 -0.116 0.000 0.760 25 L CB -0.173 41.815 42.059 -0.118 0.000 0.910 25 L HN -0.568 7.464 8.230 -0.100 0.138 0.437 26 K N -0.772 119.615 120.400 -0.021 0.000 2.103 26 K HA -0.299 4.042 4.320 0.035 0.000 0.204 26 K C 2.841 179.491 176.600 0.083 0.000 1.052 26 K CA 2.937 59.236 56.287 0.019 0.000 0.945 26 K CB -0.707 31.778 32.500 -0.026 0.000 0.722 26 K HN -0.644 7.494 8.250 -0.035 0.091 0.443 27 K N -2.240 118.200 120.400 0.067 0.000 2.211 27 K HA -0.163 4.224 4.320 0.112 0.000 0.203 27 K C 1.833 178.512 176.600 0.131 0.000 1.050 27 K CA 2.332 58.680 56.287 0.102 0.000 0.945 27 K CB -0.596 31.958 32.500 0.090 0.000 0.732 27 K HN -0.475 7.797 8.250 0.036 0.000 0.451 28 S N -1.041 114.732 115.700 0.123 0.000 2.412 28 S HA -0.033 4.552 4.470 0.192 0.000 0.223 28 S C 1.838 176.579 174.600 0.236 0.000 1.048 28 S CA 3.309 61.606 58.200 0.161 0.000 0.954 28 S CB 1.008 64.234 63.200 0.042 0.000 0.840 28 S HN -0.658 7.577 8.310 0.083 0.125 0.503 29 L N 1.316 122.627 121.223 0.147 0.000 2.027 29 L HA -0.358 4.331 4.340 0.582 0.000 0.206 29 L C 1.086 178.144 176.870 0.312 0.000 1.074 29 L CA 3.460 58.484 54.840 0.307 0.000 0.745 29 L CB 0.181 42.313 42.059 0.123 0.000 0.898 29 L HN 0.675 8.792 8.230 0.018 0.124 0.433 30 H N -2.087 117.045 119.070 0.103 0.000 2.543 30 H HA -0.142 4.447 4.556 0.055 0.000 0.269 30 H C -0.702 174.660 175.328 0.057 0.000 1.005 30 H CA 1.262 57.346 56.048 0.060 0.000 1.146 30 H CB 0.352 30.123 29.762 0.014 0.000 1.353 30 H HN 0.072 8.377 8.280 0.245 0.122 0.595 31 A N -2.822 120.035 122.820 0.063 0.000 2.192 31 A HA 0.141 4.419 4.320 -0.070 0.000 0.208 31 A C 0.435 177.968 177.584 -0.084 0.000 1.220 31 A CA 0.731 52.760 52.037 -0.013 0.000 0.900 31 A CB 1.566 20.598 19.000 0.053 0.000 0.937 31 A HN -0.692 7.345 8.150 0.154 0.205 0.487 32 I N -2.886 117.666 120.570 -0.031 0.000 3.526 32 I HA -0.089 3.906 4.170 -0.292 0.000 0.294 32 I C 1.061 176.850 176.117 -0.547 0.000 1.229 32 I CA 2.210 63.382 61.300 -0.215 0.000 1.408 32 I CB 1.002 38.972 38.000 -0.051 0.000 1.127 32 I HN -0.643 7.636 8.210 0.115 0.000 0.439 33 F N -1.824 118.011 119.950 -0.190 0.000 2.804 33 F HA -0.230 4.468 4.527 0.286 0.000 0.303 33 F C -0.280 175.452 175.800 -0.114 0.000 1.154 33 F CA 2.237 60.238 58.000 0.002 0.000 1.401 33 F CB 0.512 39.577 39.000 0.107 0.000 1.106 33 F HN -0.794 7.630 8.300 0.207 0.000 0.568 34 S N -3.502 112.029 115.700 -0.280 0.000 2.575 34 S HA -0.101 4.416 4.470 0.079 0.000 0.230 34 S C 1.676 176.104 174.600 -0.287 0.000 1.062 34 S CA 0.490 58.588 58.200 -0.171 0.000 0.913 34 S CB 0.144 63.197 63.200 -0.246 0.000 0.837 34 S HN -0.104 7.882 8.310 -0.394 0.087 0.487 35 R N 1.576 121.772 120.500 -0.508 0.000 2.091 35 R HA -0.246 3.966 4.340 -0.214 0.000 0.238 35 R C 1.498 177.633 176.300 -0.276 0.000 1.136 35 R CA 2.883 58.760 56.100 -0.372 0.000 0.959 35 R CB -0.033 30.035 30.300 -0.386 0.000 0.856 35 R HN 0.001 7.898 8.270 -0.621 0.000 0.437 36 F N -6.159 113.770 119.950 -0.035 0.000 2.660 36 F HA 0.330 4.822 4.527 -0.060 0.000 0.297 36 F C -0.862 174.903 175.800 -0.058 0.000 1.132 36 F CA -2.672 55.289 58.000 -0.064 0.000 1.372 36 F CB -1.202 37.727 39.000 -0.118 0.000 1.003 36 F HN -0.285 7.030 8.300 -1.642 0.000 0.524 37 G N -0.727 108.181 108.800 0.180 0.000 2.637 37 G HA2 0.058 4.128 3.960 0.184 0.000 0.112 37 G HA3 0.058 4.082 3.960 0.107 0.000 0.112 37 G C -2.453 172.568 174.900 0.202 0.000 1.181 37 G CA 0.582 45.791 45.100 0.182 0.000 1.150 37 G HN -0.506 7.590 8.290 0.012 0.201 0.561 38 Q N 0.609 120.641 119.800 0.388 0.000 2.567 38 Q HA 0.181 4.609 4.340 0.148 0.000 0.233 38 Q C -1.039 175.168 176.000 0.345 0.000 0.833 38 Q CA -0.487 55.481 55.803 0.275 0.000 0.844 38 Q CB 1.869 30.718 28.738 0.185 0.000 1.423 38 Q HN 0.110 8.741 8.270 0.601 0.000 0.442 39 I N 5.280 125.909 120.570 0.098 0.000 2.556 39 I HA -0.197 3.798 4.170 -0.504 -0.127 0.284 39 I C -0.502 175.614 176.117 -0.002 0.000 1.114 39 I CA 1.514 62.718 61.300 -0.161 0.000 1.418 39 I CB 0.200 38.048 38.000 -0.254 0.000 1.394 39 I HN 0.002 8.226 8.210 0.023 0.000 0.552 40 L N 6.241 127.442 121.223 -0.037 0.000 2.298 40 L HA 0.066 4.443 4.340 0.062 0.000 0.209 40 L C -0.348 176.534 176.870 0.021 0.000 1.084 40 L CA 0.601 55.457 54.840 0.027 0.000 0.816 40 L CB 1.807 43.881 42.059 0.025 0.000 0.967 40 L HN 0.961 8.972 8.230 -0.165 0.120 0.460 41 D N -5.755 114.636 120.400 -0.015 0.000 2.926 41 D HA 0.034 4.669 4.640 -0.008 0.000 0.272 41 D C -2.496 173.780 176.300 -0.039 0.000 1.172 41 D CA -0.049 53.940 54.000 -0.018 0.000 0.731 41 D CB 2.662 43.444 40.800 -0.029 0.000 1.282 41 D HN -0.816 7.508 8.370 -0.077 0.000 0.430 42 I N -1.137 119.413 120.570 -0.032 0.000 2.828 42 I HA 0.770 5.114 4.170 -0.033 -0.195 0.302 42 I C -1.325 174.793 176.117 0.003 0.000 1.101 42 I CA -1.782 59.504 61.300 -0.023 0.000 1.031 42 I CB 3.642 41.630 38.000 -0.020 0.000 1.231 42 I HN -0.026 8.156 8.210 -0.046 0.000 0.427 43 L N 5.935 127.195 121.223 0.062 0.000 2.342 43 L HA 0.360 4.709 4.340 0.014 0.000 0.276 43 L C -2.084 174.848 176.870 0.104 0.000 0.997 43 L CA -0.627 54.252 54.840 0.065 0.000 0.838 43 L CB 3.057 45.148 42.059 0.055 0.000 1.224 43 L HN 1.043 9.219 8.230 0.105 0.118 0.416 44 V N 0.148 120.090 119.914 0.048 0.000 2.569 44 V HA 0.445 4.619 4.120 0.089 0.000 0.301 44 V C -1.751 174.357 176.094 0.023 0.000 1.044 44 V CA -1.350 60.979 62.300 0.049 0.000 0.874 44 V CB 1.893 33.727 31.823 0.019 0.000 1.002 44 V HN 0.134 8.334 8.190 0.016 0.000 0.424 45 S N 5.901 121.620 115.700 0.032 0.000 2.837 45 S HA 0.439 4.909 4.470 -0.000 0.000 0.314 45 S C -0.724 173.884 174.600 0.013 0.000 1.098 45 S CA -2.086 56.121 58.200 0.011 0.000 0.903 45 S CB 1.703 64.906 63.200 0.005 0.000 1.310 45 S HN 0.088 8.432 8.310 0.057 0.000 0.581 46 R N -0.737 119.767 120.500 0.006 0.000 2.659 46 R HA 0.198 4.544 4.340 0.011 0.000 0.418 46 R C -0.811 175.493 176.300 0.008 0.000 1.076 46 R CA -0.503 55.601 56.100 0.006 0.000 1.093 46 R CB 0.880 31.179 30.300 -0.002 0.000 1.400 46 R HN 0.165 8.435 8.270 0.000 0.000 0.583 47 S N 0.033 115.739 115.700 0.010 0.000 2.681 47 S HA 0.061 4.534 4.470 0.005 0.000 0.270 47 S C 1.133 175.744 174.600 0.018 0.000 1.209 47 S CA -1.653 56.552 58.200 0.009 0.000 0.988 47 S CB 1.594 64.795 63.200 0.002 0.000 1.006 47 S HN -0.504 7.755 8.310 0.013 0.060 0.558 48 L N 1.355 122.587 121.223 0.015 0.000 2.017 48 L HA -0.157 4.196 4.340 0.023 0.000 0.208 48 L C 1.473 178.362 176.870 0.031 0.000 1.073 48 L CA 3.110 57.962 54.840 0.021 0.000 0.745 48 L CB -0.506 41.562 42.059 0.016 0.000 0.894 48 L HN 0.508 8.744 8.230 0.009 0.000 0.432 49 K N -2.599 117.818 120.400 0.028 0.000 2.148 49 K HA -0.202 4.144 4.320 0.043 0.000 0.204 49 K C 1.123 177.763 176.600 0.067 0.000 1.050 49 K CA 1.895 58.205 56.287 0.039 0.000 0.942 49 K CB -0.371 32.139 32.500 0.017 0.000 0.724 49 K HN -0.447 7.813 8.250 0.017 0.000 0.446 50 M N -2.781 116.855 119.600 0.060 0.000 3.179 50 M HA 0.035 4.776 4.480 0.139 -0.178 0.267 50 M C -1.048 175.296 176.300 0.074 0.000 1.212 50 M CA -1.303 54.050 55.300 0.089 0.000 1.105 50 M CB -1.651 30.988 32.600 0.065 0.000 1.211 50 M HN -0.395 7.799 8.290 0.039 0.119 0.541 51 R N 0.928 121.471 120.500 0.072 0.000 2.239 51 R HA 0.020 4.388 4.340 0.046 0.000 0.332 51 R C 0.467 176.808 176.300 0.068 0.000 0.988 51 R CA -0.702 55.432 56.100 0.057 0.000 0.859 51 R CB -0.009 30.318 30.300 0.046 0.000 1.148 51 R HN -0.818 7.416 8.270 0.079 0.083 0.482 52 G N 6.774 115.612 108.800 0.062 0.000 2.341 52 G HA2 -0.315 3.685 3.960 0.067 0.000 0.278 52 G HA3 -0.315 3.679 3.960 0.057 0.000 0.278 52 G C -2.424 172.528 174.900 0.087 0.000 1.111 52 G CA 0.003 45.144 45.100 0.067 0.000 0.982 52 G HN 0.417 8.738 8.290 0.052 0.000 0.502 53 Q N -4.880 114.975 119.800 0.092 0.000 2.782 53 Q HA 0.403 4.839 4.340 0.082 -0.047 0.308 53 Q C -2.721 173.337 176.000 0.096 0.000 0.883 53 Q CA -1.524 54.345 55.803 0.110 0.000 0.755 53 Q CB 3.420 32.272 28.738 0.189 0.000 1.454 53 Q HN -0.627 7.691 8.270 0.079 0.000 0.452 54 A N -2.160 120.705 122.820 0.076 0.000 2.411 54 A HA 0.382 5.031 4.320 0.159 -0.234 0.303 54 A C -1.723 175.879 177.584 0.030 0.000 1.038 54 A CA 0.681 52.766 52.037 0.081 0.000 1.011 54 A CB 2.255 21.266 19.000 0.017 0.000 1.505 54 A HN 0.110 8.282 8.150 0.038 0.000 0.380 55 F N 4.321 124.300 119.950 0.049 0.000 2.543 55 F HA -0.015 4.709 4.527 0.148 -0.108 0.375 55 F C -0.584 175.166 175.800 -0.083 0.000 1.075 55 F CA 1.679 59.704 58.000 0.042 0.000 1.225 55 F CB 0.901 39.911 39.000 0.017 0.000 1.099 55 F HN 0.042 8.700 8.300 0.598 0.000 0.561 56 V N 4.023 123.895 119.914 -0.071 0.000 2.630 56 V HA 0.572 4.677 4.120 -0.210 -0.111 0.305 56 V C -1.776 174.212 176.094 -0.176 0.000 1.046 56 V CA -2.085 60.053 62.300 -0.270 0.000 0.934 56 V CB 3.657 35.050 31.823 -0.718 0.000 1.003 56 V HN 0.774 8.792 8.190 -0.093 0.116 0.451 57 I N 5.685 126.118 120.570 -0.229 0.000 2.474 57 I HA 0.271 4.439 4.170 -0.004 0.000 0.294 57 I C -0.864 175.110 176.117 -0.238 0.000 1.005 57 I CA -1.994 59.235 61.300 -0.118 0.000 1.113 57 I CB 1.237 39.206 38.000 -0.051 0.000 1.289 57 I HN 0.728 8.780 8.210 -0.264 0.000 0.436 58 F N 6.680 126.689 119.950 0.099 0.000 2.083 58 F HA 0.312 5.043 4.527 0.120 -0.132 0.225 58 F C 0.352 176.209 175.800 0.095 0.000 1.146 58 F CA 0.734 58.806 58.000 0.120 0.000 1.267 58 F CB 2.559 41.658 39.000 0.165 0.000 1.684 58 F HN 0.312 8.744 8.300 0.221 0.000 0.436 59 K N -3.421 117.196 120.400 0.362 0.000 1.960 59 K HA -0.020 4.389 4.320 0.149 0.000 0.118 59 K C -1.358 175.402 176.600 0.266 0.000 2.331 59 K CA 0.811 57.233 56.287 0.225 0.000 1.182 59 K CB 0.825 33.441 32.500 0.194 0.000 2.595 59 K HN 0.308 8.824 8.250 0.443 0.000 0.428 60 E N -1.173 119.184 120.200 0.262 0.000 2.367 60 E HA 0.215 4.736 4.350 0.285 0.000 0.273 60 E C 0.050 176.763 176.600 0.188 0.000 0.903 60 E CA -1.873 54.659 56.400 0.220 0.000 0.764 60 E CB 2.650 32.423 29.700 0.121 0.000 1.252 60 E HN -0.480 8.033 8.360 0.256 0.000 0.446 61 V N 2.898 122.892 119.914 0.133 0.000 2.332 61 V HA -0.354 4.041 4.120 0.188 -0.162 0.248 61 V C 2.094 178.232 176.094 0.073 0.000 1.055 61 V CA 3.493 65.859 62.300 0.110 0.000 1.038 61 V CB -0.144 31.689 31.823 0.017 0.000 0.651 61 V HN 0.634 8.878 8.190 0.090 0.000 0.450 62 S N -3.011 112.704 115.700 0.025 0.000 2.465 62 S HA -0.335 4.126 4.470 -0.014 0.000 0.241 62 S C 2.144 176.703 174.600 -0.070 0.000 1.000 62 S CA 2.977 61.168 58.200 -0.015 0.000 0.964 62 S CB -0.657 62.532 63.200 -0.018 0.000 0.763 62 S HN 0.092 8.418 8.310 0.027 0.000 0.512 63 S N 2.468 118.113 115.700 -0.091 0.000 2.404 63 S HA -0.164 4.125 4.470 -0.302 0.000 0.223 63 S C 1.269 175.506 174.600 -0.604 0.000 1.040 63 S CA 2.040 60.046 58.200 -0.324 0.000 0.957 63 S CB -0.173 62.876 63.200 -0.251 0.000 0.826 63 S HN -0.319 7.801 8.310 -0.009 0.184 0.491 64 A N 0.711 123.407 122.820 -0.206 0.000 1.970 64 A HA -0.185 4.168 4.320 0.055 0.000 0.216 64 A C 1.752 179.417 177.584 0.134 0.000 1.170 64 A CA 2.761 54.879 52.037 0.134 0.000 0.645 64 A CB -0.505 18.809 19.000 0.523 0.000 0.816 64 A HN -0.455 7.703 8.150 0.013 0.000 0.447 65 T N 0.247 114.894 114.554 0.156 0.000 2.833 65 T HA -0.317 4.323 4.350 0.484 0.000 0.269 65 T C 1.734 176.426 174.700 -0.013 0.000 1.054 65 T CA 4.804 67.033 62.100 0.215 0.000 1.135 65 T CB -0.613 68.340 68.868 0.142 0.000 0.869 65 T HN 0.638 8.835 8.240 0.113 0.112 0.466 66 N N 0.405 119.014 118.700 -0.152 0.000 2.300 66 N HA -0.167 4.430 4.740 -0.238 0.000 0.179 66 N C 1.028 176.215 175.510 -0.538 0.000 1.016 66 N CA 2.623 55.496 53.050 -0.296 0.000 0.876 66 N CB 0.063 38.375 38.487 -0.292 0.000 0.979 66 N HN -0.664 7.513 8.380 -0.155 0.110 0.432 67 A N -0.299 122.225 122.820 -0.493 0.000 2.016 67 A HA -0.166 3.115 4.320 -1.731 0.000 0.217 67 A C 0.732 178.132 177.584 -0.307 0.000 1.162 67 A CA 2.587 54.254 52.037 -0.617 0.000 0.662 67 A CB 0.190 19.445 19.000 0.424 0.000 0.812 67 A HN -0.458 7.387 8.150 -0.340 0.101 0.450 68 L N -3.514 117.640 121.223 -0.115 0.000 2.270 68 L HA -0.163 4.140 4.340 -0.061 0.000 0.210 68 L C -0.194 176.555 176.870 -0.202 0.000 1.104 68 L CA 1.613 56.360 54.840 -0.155 0.000 0.804 68 L CB 0.444 42.269 42.059 -0.391 0.000 0.937 68 L HN 0.190 8.250 8.230 -0.078 0.122 0.450 69 R N -3.940 116.434 120.500 -0.209 0.000 2.568 69 R HA 0.018 4.279 4.340 -0.131 0.000 0.288 69 R C -0.085 176.057 176.300 -0.264 0.000 1.077 69 R CA 0.473 56.467 56.100 -0.177 0.000 1.102 69 R CB -0.261 29.970 30.300 -0.115 0.000 1.278 69 R HN -0.641 7.467 8.270 -0.224 0.027 0.560 70 S N -1.370 114.103 115.700 -0.378 0.000 2.930 70 S HA 0.055 4.309 4.470 -0.360 0.000 0.253 70 S C 0.193 174.498 174.600 -0.493 0.000 1.083 70 S CA 1.123 59.047 58.200 -0.460 0.000 0.836 70 S CB 1.608 64.374 63.200 -0.724 0.000 0.814 70 S HN -0.381 7.599 8.310 -0.383 0.101 0.467 71 M N 1.629 120.942 119.600 -0.479 0.000 2.756 71 M HA 0.265 4.240 4.480 -0.841 0.000 0.320 71 M C -1.534 174.665 176.300 -0.168 0.000 1.245 71 M CA -0.908 54.097 55.300 -0.491 0.000 0.972 71 M CB 1.003 33.314 32.600 -0.482 0.000 1.327 71 M HN -0.614 7.408 8.290 -0.448 0.000 0.505 72 Q N 0.775 120.500 119.800 -0.125 0.000 2.282 72 Q HA -0.224 4.077 4.340 -0.065 0.000 0.276 72 Q C 0.844 176.862 176.000 0.030 0.000 1.198 72 Q CA 1.438 57.212 55.803 -0.049 0.000 0.943 72 Q CB -0.993 27.713 28.738 -0.053 0.000 1.275 72 Q HN -0.224 7.855 8.270 -0.181 0.082 0.424 73 G N 4.395 113.212 108.800 0.028 0.000 2.370 73 G HA2 -0.421 3.552 3.960 0.022 0.000 0.295 73 G HA3 -0.421 3.614 3.960 0.024 -0.061 0.295 73 G C -1.210 173.743 174.900 0.088 0.000 1.045 73 G CA 0.407 45.530 45.100 0.039 0.000 1.199 73 G HN -0.094 8.197 8.290 0.002 0.000 0.513 74 F N 2.327 122.178 119.950 -0.164 0.000 2.458 74 F HA 0.407 4.831 4.527 -0.171 0.000 0.330 74 F C -2.337 173.314 175.800 -0.249 0.000 1.082 74 F CA -3.100 54.764 58.000 -0.227 0.000 0.995 74 F CB 3.244 42.047 39.000 -0.329 0.000 1.170 74 F HN -0.556 7.808 8.300 0.107 0.000 0.478 75 P HA 0.350 4.826 4.420 -0.127 -0.133 0.282 75 P C -1.458 175.717 177.300 -0.208 0.000 1.274 75 P CA -0.337 62.601 63.100 -0.270 0.000 0.770 75 P CB 0.110 31.618 31.700 -0.319 0.000 0.867 76 F N 5.238 125.175 119.950 -0.021 0.000 2.231 76 F HA -0.110 4.359 4.527 -0.098 0.000 0.267 76 F C 1.263 176.897 175.800 -0.276 0.000 1.108 76 F CA 1.790 59.743 58.000 -0.078 0.000 1.098 76 F CB 0.653 39.710 39.000 0.095 0.000 1.088 76 F HN 0.116 8.516 8.300 0.167 0.000 0.541 77 Y N -5.774 114.690 120.300 0.274 0.000 2.535 77 Y HA -0.038 4.587 4.550 0.126 0.000 0.264 77 Y C -0.374 175.574 175.900 0.080 0.000 1.087 77 Y CA 2.377 60.558 58.100 0.136 0.000 1.285 77 Y CB 1.999 40.514 38.460 0.093 0.000 1.200 77 Y HN -0.392 8.427 8.280 0.512 -0.232 0.514 78 D N -2.406 118.124 120.400 0.218 0.000 3.941 78 D HA 0.088 4.773 4.640 0.074 0.000 0.254 78 D C -1.864 174.492 176.300 0.093 0.000 1.536 78 D CA 0.790 54.860 54.000 0.117 0.000 0.788 78 D CB 0.639 41.507 40.800 0.112 0.000 1.432 78 D HN -0.519 8.156 8.370 0.262 -0.148 0.733 79 K N -2.039 118.421 120.400 0.099 0.000 2.622 79 K HA 0.317 4.663 4.320 0.043 0.000 0.273 79 K C -3.327 173.313 176.600 0.067 0.000 0.957 79 K CA -1.964 54.369 56.287 0.078 0.000 0.861 79 K CB 3.116 35.678 32.500 0.104 0.000 1.405 79 K HN -0.281 8.039 8.250 0.116 0.000 0.406 80 P HA 0.176 4.620 4.420 -0.045 -0.051 0.281 80 P C -1.179 176.154 177.300 0.054 0.000 1.286 80 P CA -0.468 62.633 63.100 0.001 0.000 0.772 80 P CB -0.240 31.448 31.700 -0.020 0.000 0.862 81 M N 4.875 124.521 119.600 0.078 0.000 2.120 81 M HA 0.288 4.858 4.480 0.151 0.000 0.354 81 M C -0.741 175.597 176.300 0.064 0.000 1.287 81 M CA -0.341 55.042 55.300 0.139 0.000 1.103 81 M CB 1.111 33.892 32.600 0.302 0.000 1.623 81 M HN 0.957 9.140 8.290 0.027 0.123 0.471 82 R N 3.134 123.650 120.500 0.027 0.000 2.357 82 R HA 0.273 4.599 4.340 -0.023 0.000 0.296 82 R C -1.279 174.959 176.300 -0.103 0.000 1.052 82 R CA -0.920 55.160 56.100 -0.033 0.000 0.988 82 R CB 1.594 31.869 30.300 -0.041 0.000 1.025 82 R HN -0.364 7.928 8.270 0.038 0.000 0.469 83 I N 2.506 122.997 120.570 -0.131 0.000 2.437 83 I HA 0.001 4.013 4.170 -0.264 0.000 0.298 83 I C -0.638 175.256 176.117 -0.371 0.000 0.984 83 I CA -0.593 60.571 61.300 -0.227 0.000 1.214 83 I CB 1.019 38.947 38.000 -0.119 0.000 1.365 83 I HN 0.264 8.415 8.210 -0.098 0.000 0.469 84 Q N 3.618 123.052 119.800 -0.608 0.000 2.289 84 Q HA 0.326 4.489 4.340 -0.295 0.000 0.270 84 Q C -1.248 174.553 176.000 -0.331 0.000 1.038 84 Q CA -1.712 53.782 55.803 -0.515 0.000 0.812 84 Q CB 4.751 33.083 28.738 -0.676 0.000 1.300 84 Q HN 0.296 8.021 8.270 -0.740 0.102 0.427 85 Y N 2.210 122.533 120.300 0.037 0.000 2.607 85 Y HA -0.286 4.346 4.550 0.138 0.000 0.348 85 Y C 0.379 176.464 175.900 0.309 0.000 1.261 85 Y CA 2.822 61.012 58.100 0.151 0.000 1.480 85 Y CB 0.437 38.973 38.460 0.126 0.000 1.358 85 Y HN 0.607 8.911 8.280 0.039 0.000 0.630 86 A N 1.098 124.209 122.820 0.485 0.000 2.511 86 A HA 0.359 4.984 4.320 0.509 0.000 0.340 86 A C -0.684 177.103 177.584 0.338 0.000 1.396 86 A CA -1.631 50.685 52.037 0.466 0.000 0.887 86 A CB -0.577 18.734 19.000 0.518 0.000 1.145 86 A HN 0.210 8.560 8.150 0.482 0.090 0.497 87 K N 2.979 123.543 120.400 0.274 0.000 2.228 87 K HA -0.358 4.058 4.320 0.160 0.000 0.205 87 K C 0.270 176.960 176.600 0.151 0.000 1.045 87 K CA 2.574 58.967 56.287 0.177 0.000 0.931 87 K CB -0.344 32.236 32.500 0.133 0.000 0.727 87 K HN -0.109 8.318 8.250 0.296 0.000 0.458 88 T N -8.538 106.108 114.554 0.153 0.000 3.039 88 T HA -0.080 4.321 4.350 0.085 0.000 0.250 88 T C -1.085 173.689 174.700 0.124 0.000 1.052 88 T CA -0.665 61.493 62.100 0.096 0.000 1.125 88 T CB 0.643 69.519 68.868 0.013 0.000 0.908 88 T HN -0.342 7.970 8.240 0.188 0.041 0.473 89 D N -2.469 118.043 120.400 0.186 0.000 4.105 89 D HA -0.342 4.450 4.640 0.252 0.000 0.289 89 D C -0.604 175.730 176.300 0.056 0.000 2.261 89 D CA 1.110 55.222 54.000 0.187 0.000 1.093 89 D CB -0.586 40.369 40.800 0.258 0.000 1.035 89 D HN -0.427 7.981 8.370 0.240 0.107 1.218 90 S N -0.671 115.029 115.700 0.000 0.000 2.546 90 S HA -0.120 4.320 4.470 -0.051 0.000 0.290 90 S C 1.225 175.788 174.600 -0.061 0.000 1.262 90 S CA 1.444 59.611 58.200 -0.054 0.000 1.083 90 S CB 0.525 63.678 63.200 -0.079 0.000 0.859 90 S HN 0.154 8.466 8.310 0.003 0.000 0.495 91 D N 6.754 127.120 120.400 -0.057 0.000 2.312 91 D HA -0.226 4.401 4.640 -0.021 0.000 0.211 91 D C 1.254 177.534 176.300 -0.034 0.000 0.964 91 D CA 2.485 56.461 54.000 -0.040 0.000 0.877 91 D CB 0.355 41.123 40.800 -0.053 0.000 0.924 91 D HN 0.404 8.731 8.370 -0.072 0.000 0.515 92 I N -3.611 116.933 120.570 -0.043 0.000 2.830 92 I HA -0.133 4.024 4.170 -0.022 0.000 0.263 92 I C 0.163 176.264 176.117 -0.028 0.000 1.230 92 I CA 1.360 62.642 61.300 -0.030 0.000 1.480 92 I CB -1.051 36.931 38.000 -0.029 0.000 1.095 92 I HN -0.411 7.719 8.210 -0.053 0.049 0.455 93 I N -1.124 119.413 120.570 -0.055 0.000 3.083 93 I HA -0.410 3.735 4.170 -0.042 0.000 0.273 93 I C 0.865 176.994 176.117 0.021 0.000 1.297 93 I CA 2.098 63.365 61.300 -0.056 0.000 1.452 93 I CB -1.103 36.760 38.000 -0.228 0.000 1.078 93 I HN -0.663 7.459 8.210 -0.076 0.042 0.484 94 A N -1.747 121.086 122.820 0.020 0.000 2.016 94 A HA -0.056 4.298 4.320 0.057 0.000 0.217 94 A C 0.647 178.246 177.584 0.026 0.000 1.162 94 A CA 2.078 54.136 52.037 0.035 0.000 0.662 94 A CB 0.231 19.246 19.000 0.024 0.000 0.812 94 A HN -0.474 7.500 8.150 0.002 0.177 0.450 95 K N -4.410 116.000 120.400 0.017 0.000 2.477 95 K HA 0.271 4.602 4.320 0.018 0.000 0.208 95 K C 1.400 178.012 176.600 0.020 0.000 1.117 95 K CA -0.237 56.060 56.287 0.016 0.000 1.039 95 K CB 0.887 33.393 32.500 0.009 0.000 0.937 95 K HN -0.551 7.569 8.250 0.010 0.136 0.570 96 M N 1.507 121.119 119.600 0.021 0.000 2.446 96 M HA -0.368 4.128 4.480 0.027 0.000 0.263 96 M C 1.065 177.391 176.300 0.043 0.000 1.066 96 M CA 3.382 58.699 55.300 0.028 0.000 1.087 96 M CB -0.095 32.516 32.600 0.018 0.000 1.406 96 M HN 0.047 8.240 8.290 0.017 0.107 0.459 97 K N 0.112 120.537 120.400 0.041 0.000 2.228 97 K HA -0.335 4.016 4.320 0.051 0.000 0.205 97 K C 2.052 178.674 176.600 0.036 0.000 1.045 97 K CA 2.579 58.891 56.287 0.041 0.000 0.931 97 K CB -0.518 32.001 32.500 0.032 0.000 0.727 97 K HN 0.146 8.363 8.250 0.037 0.055 0.458 98 G N -3.539 105.280 108.800 0.033 0.000 2.920 98 G HA2 0.019 3.993 3.960 0.024 0.000 0.208 98 G HA3 0.019 3.983 3.960 0.006 0.000 0.208 98 G C 0.854 175.795 174.900 0.068 0.000 1.159 98 G CA 0.311 45.428 45.100 0.028 0.000 0.784 98 G HN -0.600 7.667 8.290 0.031 0.042 0.535 99 T N 2.283 116.894 114.554 0.095 0.000 2.652 99 T HA -0.300 4.131 4.350 0.136 0.000 0.267 99 T C -0.183 174.710 174.700 0.323 0.000 1.039 99 T CA 3.855 66.048 62.100 0.156 0.000 1.153 99 T CB 0.238 69.181 68.868 0.125 0.000 0.863 99 T HN 0.312 8.392 8.240 0.076 0.206 0.428 100 F N -4.258 115.701 119.950 0.015 0.000 2.306 100 F HA -0.128 4.407 4.527 0.013 0.000 0.450 100 F C -1.427 174.383 175.800 0.017 0.000 0.862 100 F CA 0.608 58.617 58.000 0.015 0.000 0.730 100 F CB 0.951 39.960 39.000 0.015 0.000 1.264 100 F HN -0.554 7.855 8.300 0.183 0.000 0.538 101 V N 0.000 120.010 119.914 0.159 0.000 2.409 101 V HA 0.000 4.186 4.120 0.110 0.000 0.244 101 V CA 0.000 62.352 62.300 0.087 0.000 1.235 101 V CB 0.000 31.872 31.823 0.081 0.000 1.184 101 V HN 0.000 8.305 8.190 0.192 0.000 0.556