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 1e0h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELKHSISDY TEAEFLQLVT TICNADTSSE EELVKLVTHF EEMTEHPSGS DATA SEQUENCE DLIYYPKEGD DDSPSGIVNT VKQWRAANGK SGFKQG 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 M HA 0.000 4.467 4.480 -0.022 0.000 0.227 1 M C 0.000 176.278 176.300 -0.036 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 E N 3.362 123.536 120.200 -0.044 0.000 2.292 2 E HA 0.241 4.567 4.350 -0.040 0.000 0.258 2 E C -1.738 174.796 176.600 -0.111 0.000 1.115 2 E CA -0.681 55.686 56.400 -0.055 0.000 0.929 2 E CB 0.958 30.635 29.700 -0.038 0.000 1.161 2 E HN 0.145 8.480 8.360 -0.042 0.000 0.453 3 L N -0.294 120.843 121.223 -0.143 0.000 3.202 3 L HA 0.120 4.256 4.340 -0.340 0.000 0.166 3 L C -1.585 175.258 176.870 -0.046 0.000 1.204 3 L CA 0.804 55.444 54.840 -0.334 0.000 0.894 3 L CB 1.424 43.163 42.059 -0.533 0.000 1.719 3 L HN 0.083 8.264 8.230 -0.082 0.000 0.562 4 K N -6.019 114.434 120.400 0.089 0.000 10.325 4 K HA -0.122 4.234 4.320 0.061 0.000 1.164 4 K C -2.233 174.584 176.600 0.362 0.000 1.236 4 K CA 0.403 56.805 56.287 0.192 0.000 0.781 4 K CB -0.261 32.391 32.500 0.252 0.000 1.473 4 K HN -0.491 7.750 8.250 -0.014 0.000 0.435 5 H N -3.921 115.325 119.070 0.293 0.000 3.583 5 H HA 0.154 4.859 4.556 0.249 0.000 0.251 5 H C -1.045 174.347 175.328 0.105 0.000 1.060 5 H CA 0.272 56.437 56.048 0.194 0.000 1.159 5 H CB 2.365 32.197 29.762 0.116 0.000 1.496 5 H HN 0.277 8.342 8.280 -0.358 0.000 0.540 6 S N -1.386 114.328 115.700 0.023 0.000 2.634 6 S HA 0.288 4.703 4.470 -0.093 0.000 0.296 6 S C 0.255 174.734 174.600 -0.202 0.000 1.104 6 S CA -2.048 56.095 58.200 -0.096 0.000 0.920 6 S CB 3.081 66.226 63.200 -0.092 0.000 1.111 6 S HN -0.790 7.376 8.310 -0.241 0.000 0.493 7 I N 0.467 120.756 120.570 -0.469 0.000 2.502 7 I HA -0.365 2.838 4.170 -1.612 0.000 0.258 7 I C 0.174 175.622 176.117 -1.115 0.000 1.172 7 I CA 2.524 63.162 61.300 -1.103 0.000 1.430 7 I CB 0.015 37.368 38.000 -1.077 0.000 1.086 7 I HN 0.823 8.799 8.210 -0.390 0.000 0.440 8 S N -3.754 111.614 115.700 -0.552 0.000 2.502 8 S HA -0.061 4.297 4.470 -0.375 -0.113 0.215 8 S C 0.283 174.780 174.600 -0.172 0.000 1.009 8 S CA 1.011 59.007 58.200 -0.340 0.000 0.908 8 S CB 0.408 63.452 63.200 -0.259 0.000 0.801 8 S HN -0.430 7.565 8.310 -0.411 0.068 0.505 9 D N -0.050 120.244 120.400 -0.177 0.000 2.378 9 D HA -0.068 4.550 4.640 -0.035 0.000 0.227 9 D C -1.465 174.887 176.300 0.088 0.000 1.012 9 D CA 0.532 54.469 54.000 -0.104 0.000 0.905 9 D CB 0.389 40.934 40.800 -0.425 0.000 0.895 9 D HN -0.472 7.649 8.370 -0.244 0.103 0.532 10 Y N -7.933 112.356 120.300 -0.019 0.000 2.581 10 Y HA 0.803 5.550 4.550 0.033 -0.177 0.345 10 Y C -1.393 174.607 175.900 0.166 0.000 1.036 10 Y CA -3.392 54.745 58.100 0.062 0.000 1.042 10 Y CB 2.464 40.964 38.460 0.067 0.000 1.289 10 Y HN -0.763 7.303 8.280 -0.181 0.105 0.471 11 T N -1.851 112.859 114.554 0.261 0.000 2.849 11 T HA 0.235 4.761 4.350 0.060 -0.140 0.276 11 T C 0.943 175.459 174.700 -0.306 0.000 0.971 11 T CA -2.464 59.654 62.100 0.030 0.000 0.949 11 T CB 2.540 71.417 68.868 0.015 0.000 1.093 11 T HN 0.387 9.119 8.240 0.275 -0.327 0.545 12 E N 0.879 120.715 120.200 -0.606 0.000 2.347 12 E HA -0.184 3.490 4.350 -1.128 0.000 0.196 12 E C 1.638 178.113 176.600 -0.207 0.000 1.008 12 E CA 2.845 58.828 56.400 -0.696 0.000 0.852 12 E CB -0.217 29.155 29.700 -0.547 0.000 0.783 12 E HN 0.680 8.816 8.360 -0.373 0.000 0.505 13 A N -0.737 122.022 122.820 -0.101 0.000 1.930 13 A HA -0.282 4.022 4.320 -0.027 0.000 0.215 13 A C 1.113 178.710 177.584 0.022 0.000 1.176 13 A CA 3.250 55.271 52.037 -0.026 0.000 0.632 13 A CB -0.563 18.427 19.000 -0.017 0.000 0.819 13 A HN 0.239 8.264 8.150 -0.105 0.061 0.445 14 E N 0.009 120.245 120.200 0.060 0.000 2.058 14 E HA -0.361 4.020 4.350 0.052 0.000 0.194 14 E C 2.277 178.977 176.600 0.168 0.000 0.997 14 E CA 2.976 59.442 56.400 0.110 0.000 0.801 14 E CB -0.051 29.770 29.700 0.203 0.000 0.746 14 E HN -0.618 7.766 8.360 0.041 0.000 0.450 15 F N -0.606 119.404 119.950 0.099 0.000 2.186 15 F HA -0.291 4.334 4.527 0.163 0.000 0.299 15 F C 1.363 177.195 175.800 0.054 0.000 1.090 15 F CA 1.924 60.025 58.000 0.167 0.000 1.307 15 F CB 0.029 39.106 39.000 0.129 0.000 1.019 15 F HN 0.325 8.623 8.300 0.294 0.178 0.489 16 L N 0.027 121.319 121.223 0.115 0.000 2.093 16 L HA -0.332 3.943 4.340 -0.108 0.000 0.208 16 L C 1.612 178.467 176.870 -0.025 0.000 1.085 16 L CA 2.534 57.361 54.840 -0.022 0.000 0.755 16 L CB -0.422 41.628 42.059 -0.015 0.000 0.904 16 L HN -0.236 7.850 8.230 0.114 0.212 0.435 17 Q N -0.542 119.262 119.800 0.007 0.000 2.119 17 Q HA -0.314 4.021 4.340 -0.009 0.000 0.201 17 Q C 2.346 178.344 176.000 -0.003 0.000 0.972 17 Q CA 3.248 59.051 55.803 -0.001 0.000 0.847 17 Q CB -0.038 28.702 28.738 0.004 0.000 0.903 17 Q HN -0.092 8.187 8.270 0.032 0.009 0.433 18 L N 0.039 121.270 121.223 0.013 0.000 2.017 18 L HA -0.327 4.013 4.340 0.000 0.000 0.208 18 L C 1.796 178.680 176.870 0.023 0.000 1.073 18 L CA 3.330 58.185 54.840 0.024 0.000 0.745 18 L CB -0.268 41.834 42.059 0.072 0.000 0.894 18 L HN -0.296 7.813 8.230 0.047 0.149 0.432 19 V N -1.745 118.146 119.914 -0.037 0.000 2.287 19 V HA -0.548 3.531 4.120 -0.069 0.000 0.248 19 V C 2.136 178.200 176.094 -0.050 0.000 1.053 19 V CA 5.033 67.283 62.300 -0.083 0.000 1.027 19 V CB -0.490 31.217 31.823 -0.192 0.000 0.646 19 V HN 0.235 8.357 8.190 -0.072 0.025 0.447 20 T N -1.023 113.509 114.554 -0.037 0.000 2.995 20 T HA -0.204 4.134 4.350 -0.019 0.000 0.269 20 T C 1.636 176.336 174.700 -0.001 0.000 1.091 20 T CA 3.749 65.838 62.100 -0.018 0.000 1.128 20 T CB -0.360 68.497 68.868 -0.018 0.000 0.891 20 T HN 0.000 8.023 8.240 -0.042 0.192 0.492 21 T N 1.351 115.907 114.554 0.004 0.000 2.867 21 T HA -0.164 4.191 4.350 0.009 0.000 0.268 21 T C 0.914 175.630 174.700 0.027 0.000 1.057 21 T CA 3.911 66.018 62.100 0.012 0.000 1.136 21 T CB 0.319 69.192 68.868 0.009 0.000 0.874 21 T HN 0.065 8.085 8.240 0.001 0.220 0.466 22 I N 0.877 121.469 120.570 0.037 0.000 2.429 22 I HA -0.218 3.999 4.170 0.077 0.000 0.247 22 I C 1.225 177.404 176.117 0.104 0.000 1.099 22 I CA 2.983 64.327 61.300 0.073 0.000 1.422 22 I CB -0.140 37.900 38.000 0.067 0.000 1.112 22 I HN -0.439 7.626 8.210 0.022 0.158 0.430 23 C N -0.970 118.375 119.300 0.075 0.000 2.421 23 C HA -0.271 4.274 4.460 0.141 0.000 0.296 23 C C 0.936 175.953 174.990 0.045 0.000 1.470 23 C CA 2.859 61.924 59.018 0.078 0.000 1.779 23 C CB -1.247 26.514 27.740 0.036 0.000 1.715 23 C HN 0.297 8.438 8.230 0.028 0.106 0.564 24 N N -0.901 117.819 118.700 0.033 0.000 2.273 24 N HA -0.041 4.708 4.740 0.016 0.000 0.192 24 N C -0.567 174.954 175.510 0.017 0.000 1.132 24 N CA -0.153 52.908 53.050 0.019 0.000 0.887 24 N CB 0.821 39.314 38.487 0.010 0.000 1.048 24 N HN -0.387 7.919 8.380 0.034 0.095 0.490 25 A N -2.218 120.617 122.820 0.025 0.000 2.799 25 A HA -0.404 3.931 4.320 0.025 0.000 0.287 25 A C -0.339 177.251 177.584 0.010 0.000 1.484 25 A CA 1.033 53.080 52.037 0.018 0.000 0.813 25 A CB -2.103 16.902 19.000 0.007 0.000 1.009 25 A HN 0.072 8.057 8.150 0.036 0.186 0.545 26 D N -2.713 117.693 120.400 0.011 0.000 2.420 26 D HA -0.268 4.375 4.640 0.004 0.000 0.233 26 D C -0.712 175.589 176.300 0.003 0.000 1.017 26 D CA 1.786 55.789 54.000 0.006 0.000 0.951 26 D CB 0.300 41.103 40.800 0.006 0.000 0.877 26 D HN -0.314 8.020 8.370 0.015 0.046 0.528 27 T N -7.602 106.955 114.554 0.005 0.000 2.804 27 T HA 0.334 4.787 4.350 -0.000 -0.103 0.272 27 T C 1.225 175.926 174.700 0.001 0.000 0.986 27 T CA -2.439 59.663 62.100 0.003 0.000 0.999 27 T CB 3.090 71.963 68.868 0.008 0.000 1.307 27 T HN -0.833 7.192 8.240 0.007 0.219 0.586 28 S N 0.315 116.015 115.700 0.001 0.000 2.444 28 S HA -0.370 4.100 4.470 -0.001 0.000 0.244 28 S C 0.605 175.205 174.600 0.001 0.000 1.025 28 S CA 2.756 60.956 58.200 0.000 0.000 0.995 28 S CB -0.091 63.110 63.200 0.001 0.000 0.781 28 S HN 0.326 8.988 8.310 -0.000 -0.352 0.496 29 S N -4.371 111.330 115.700 0.002 0.000 2.042 29 S HA -0.193 4.278 4.470 0.001 0.000 0.252 29 S C -0.969 173.630 174.600 -0.001 0.000 1.373 29 S CA 1.824 60.024 58.200 0.000 0.000 1.133 29 S CB -1.058 62.141 63.200 -0.003 0.000 1.435 29 S HN -0.171 8.105 8.310 0.005 0.037 0.649 30 E N -0.740 119.461 120.200 0.002 0.000 2.671 30 E HA -0.040 4.310 4.350 0.000 0.000 0.204 30 E C -1.156 175.450 176.600 0.011 0.000 0.940 30 E CA 0.477 56.878 56.400 0.001 0.000 1.328 30 E CB 0.966 30.662 29.700 -0.006 0.000 1.214 30 E HN -0.189 8.173 8.360 0.004 0.000 0.624 31 E N 1.351 121.559 120.200 0.013 0.000 2.290 31 E HA 0.017 4.377 4.350 0.017 0.000 0.195 31 E C 1.585 178.198 176.600 0.022 0.000 0.938 31 E CA 1.690 58.099 56.400 0.016 0.000 1.018 31 E CB 0.608 30.313 29.700 0.009 0.000 1.042 31 E HN -0.285 8.081 8.360 0.009 0.000 0.483 32 E N 0.733 120.942 120.200 0.015 0.000 2.147 32 E HA -0.374 3.979 4.350 0.006 0.000 0.199 32 E C 2.449 179.068 176.600 0.031 0.000 1.005 32 E CA 2.922 59.330 56.400 0.013 0.000 0.810 32 E CB -0.316 29.386 29.700 0.003 0.000 0.736 32 E HN -0.305 8.061 8.360 0.010 0.000 0.460 33 L N -1.518 119.728 121.223 0.038 0.000 1.955 33 L HA -0.445 3.934 4.340 0.066 0.000 0.213 33 L C 1.799 178.719 176.870 0.083 0.000 1.072 33 L CA 3.468 58.344 54.840 0.060 0.000 0.755 33 L CB -0.237 41.851 42.059 0.048 0.000 0.888 33 L HN -0.329 7.987 8.230 0.027 -0.069 0.432 34 V N -2.377 117.578 119.914 0.069 0.000 2.568 34 V HA -0.518 3.659 4.120 0.096 0.000 0.253 34 V C 1.794 177.940 176.094 0.086 0.000 1.072 34 V CA 4.716 67.062 62.300 0.077 0.000 1.084 34 V CB -0.325 31.529 31.823 0.052 0.000 0.676 34 V HN -0.566 7.653 8.190 0.049 0.000 0.469 35 K N -0.083 120.362 120.400 0.075 0.000 2.186 35 K HA -0.225 4.149 4.320 0.091 0.000 0.202 35 K C 1.942 178.613 176.600 0.119 0.000 1.052 35 K CA 3.198 59.533 56.287 0.080 0.000 0.965 35 K CB -0.014 32.510 32.500 0.040 0.000 0.746 35 K HN -0.074 8.056 8.250 0.060 0.156 0.457 36 L N -0.014 121.277 121.223 0.112 0.000 2.179 36 L HA -0.239 4.217 4.340 0.193 0.000 0.208 36 L C 2.137 179.138 176.870 0.218 0.000 1.096 36 L CA 2.947 57.883 54.840 0.160 0.000 0.779 36 L CB -0.021 42.095 42.059 0.096 0.000 0.922 36 L HN 0.437 8.526 8.230 0.087 0.192 0.443 37 V N -0.005 120.004 119.914 0.158 0.000 2.233 37 V HA -0.588 3.575 4.120 0.072 0.000 0.247 37 V C 1.930 178.136 176.094 0.186 0.000 1.050 37 V CA 5.259 67.636 62.300 0.127 0.000 1.010 37 V CB -0.437 31.459 31.823 0.121 0.000 0.637 37 V HN 0.562 8.631 8.190 0.134 0.202 0.444 38 T N 1.239 115.903 114.554 0.183 0.000 2.821 38 T HA -0.228 4.448 4.350 0.160 -0.230 0.267 38 T C 2.055 176.909 174.700 0.257 0.000 1.046 38 T CA 4.041 66.252 62.100 0.186 0.000 1.139 38 T CB -0.284 68.667 68.868 0.139 0.000 0.871 38 T HN -0.531 7.739 8.240 0.157 0.065 0.454 39 H N 2.339 121.511 119.070 0.171 0.000 2.422 39 H HA -0.276 4.377 4.556 0.162 0.000 0.298 39 H C 1.835 177.345 175.328 0.303 0.000 1.098 39 H CA 3.981 60.146 56.048 0.195 0.000 1.315 39 H CB -0.227 29.632 29.762 0.161 0.000 1.382 39 H HN 0.416 8.783 8.280 0.351 0.123 0.523 40 F N 1.215 121.308 119.950 0.240 0.000 2.060 40 F HA -0.282 4.518 4.527 0.455 0.000 0.295 40 F C 1.329 177.233 175.800 0.173 0.000 1.120 40 F CA 3.248 61.411 58.000 0.273 0.000 1.205 40 F CB 0.115 39.223 39.000 0.179 0.000 0.986 40 F HN -0.262 8.173 8.300 0.477 0.151 0.470 41 E N -2.688 117.801 120.200 0.482 0.000 2.169 41 E HA -0.487 4.060 4.350 0.329 0.000 0.202 41 E C 2.022 178.723 176.600 0.168 0.000 1.016 41 E CA 2.815 59.388 56.400 0.288 0.000 0.817 41 E CB -0.482 29.319 29.700 0.169 0.000 0.736 41 E HN -0.380 8.237 8.360 0.429 0.000 0.462 42 E N -1.890 118.384 120.200 0.122 0.000 2.021 42 E HA -0.130 4.245 4.350 0.041 0.000 0.189 42 E C 2.347 178.920 176.600 -0.044 0.000 0.980 42 E CA 2.148 58.569 56.400 0.035 0.000 0.803 42 E CB -0.078 29.647 29.700 0.041 0.000 0.766 42 E HN -0.243 8.069 8.360 0.164 0.146 0.449 43 M N -1.096 118.434 119.600 -0.116 0.000 2.067 43 M HA -0.207 4.113 4.480 -0.267 0.000 0.260 43 M C 2.125 178.244 176.300 -0.301 0.000 1.069 43 M CA 2.282 57.423 55.300 -0.265 0.000 1.117 43 M CB -0.096 32.314 32.600 -0.316 0.000 1.334 43 M HN -0.048 8.086 8.290 -0.080 0.108 0.407 44 T N -3.907 110.500 114.554 -0.245 0.000 3.107 44 T HA -0.044 4.050 4.350 -0.427 0.000 0.249 44 T C -0.365 174.326 174.700 -0.015 0.000 1.096 44 T CA -0.925 61.029 62.100 -0.243 0.000 1.012 44 T CB -0.043 68.674 68.868 -0.252 0.000 0.977 44 T HN -0.678 7.474 8.240 -0.147 0.000 0.527 45 E N -2.621 117.570 120.200 -0.015 0.000 2.660 45 E HA -0.489 3.854 4.350 -0.013 0.000 0.260 45 E C -1.838 174.689 176.600 -0.121 0.000 1.122 45 E CA 1.383 57.791 56.400 0.013 0.000 0.755 45 E CB -2.151 27.611 29.700 0.102 0.000 1.345 45 E HN -0.671 7.585 8.360 -0.053 0.072 0.421 46 H N 0.410 119.369 119.070 -0.185 0.000 2.580 46 H HA 0.230 4.227 4.556 -0.931 0.000 0.322 46 H C -0.616 174.416 175.328 -0.493 0.000 1.082 46 H CA -1.139 54.644 56.048 -0.442 0.000 1.383 46 H CB 1.202 30.932 29.762 -0.053 0.000 1.450 46 H HN -0.388 7.936 8.280 0.082 0.005 0.505 47 P HA -0.236 3.798 4.420 -0.643 0.000 0.219 47 P C -0.740 176.331 177.300 -0.382 0.000 1.159 47 P CA 1.951 64.486 63.100 -0.942 0.000 0.944 47 P CB 0.264 31.284 31.700 -1.133 0.000 0.792 48 S N -3.931 111.689 115.700 -0.134 0.000 2.537 48 S HA 0.113 4.587 4.470 0.008 0.000 0.246 48 S C 0.860 175.541 174.600 0.134 0.000 1.036 48 S CA -0.828 57.428 58.200 0.094 0.000 1.041 48 S CB 0.058 63.349 63.200 0.152 0.000 0.799 48 S HN -0.377 7.665 8.310 -0.445 0.000 0.456 49 G N 3.460 112.349 108.800 0.148 0.000 2.867 49 G HA2 -0.525 3.484 3.960 0.082 0.000 0.244 49 G HA3 -0.525 3.483 3.960 0.080 0.000 0.244 49 G C 0.986 175.834 174.900 -0.086 0.000 1.151 49 G CA 2.695 47.827 45.100 0.054 0.000 0.750 49 G HN -0.352 7.958 8.290 0.162 0.078 0.652 50 S N 0.571 116.257 115.700 -0.024 0.000 2.595 50 S HA -0.174 4.277 4.470 -0.033 0.000 0.235 50 S C 0.406 175.016 174.600 0.018 0.000 0.974 50 S CA 1.933 60.125 58.200 -0.013 0.000 0.942 50 S CB -0.125 63.085 63.200 0.016 0.000 0.766 50 S HN 0.105 8.421 8.310 0.009 0.000 0.536 51 D N -1.329 119.076 120.400 0.008 0.000 2.530 51 D HA 0.284 5.041 4.640 0.195 0.000 0.253 51 D C -1.097 175.188 176.300 -0.025 0.000 1.338 51 D CA 0.475 54.528 54.000 0.088 0.000 0.806 51 D CB 2.619 43.506 40.800 0.146 0.000 1.160 51 D HN 0.131 8.284 8.370 -0.044 0.191 0.514 52 L N -4.328 116.797 121.223 -0.164 0.000 3.255 52 L HA 0.356 4.595 4.340 -0.168 0.000 0.293 52 L C -0.893 175.693 176.870 -0.473 0.000 1.302 52 L CA -0.441 54.246 54.840 -0.255 0.000 0.977 52 L CB -0.329 41.579 42.059 -0.253 0.000 1.390 52 L HN -0.673 7.318 8.230 -0.238 0.097 0.588 53 I N -3.565 116.709 120.570 -0.493 0.000 4.578 53 I HA 0.064 3.779 4.170 -0.759 0.000 0.312 53 I C -1.478 174.153 176.117 -0.810 0.000 1.224 53 I CA 0.019 60.830 61.300 -0.815 0.000 1.318 53 I CB 2.836 40.217 38.000 -1.031 0.000 1.388 53 I HN -0.338 7.617 8.210 -0.339 0.052 0.461 54 Y N -5.725 114.540 120.300 -0.058 0.000 2.689 54 Y HA 0.215 4.887 4.550 -0.036 -0.144 0.265 54 Y C 1.307 177.237 175.900 0.051 0.000 1.175 54 Y CA 0.038 58.131 58.100 -0.012 0.000 1.120 54 Y CB 0.711 39.170 38.460 -0.001 0.000 1.356 54 Y HN -0.777 7.405 8.280 -0.164 0.000 0.505 55 Y N 1.864 122.229 120.300 0.107 0.000 2.200 55 Y HA -0.067 4.518 4.550 0.059 0.000 0.290 55 Y C -1.887 174.024 175.900 0.018 0.000 1.137 55 Y CA 1.115 59.247 58.100 0.052 0.000 1.163 55 Y CB -1.813 36.671 38.460 0.040 0.000 0.988 55 Y HN -0.233 8.250 8.280 0.338 0.000 0.518 56 P HA -0.192 4.058 4.420 -0.283 0.000 0.259 56 P C -1.602 175.610 177.300 -0.147 0.000 1.163 56 P CA 1.224 64.204 63.100 -0.201 0.000 0.760 56 P CB 0.298 31.931 31.700 -0.112 0.000 0.762 57 K N 1.188 121.492 120.400 -0.159 0.000 2.907 57 K HA 0.065 4.423 4.320 -0.062 -0.075 0.175 57 K C -0.030 176.525 176.600 -0.075 0.000 1.860 57 K CA 0.708 56.940 56.287 -0.092 0.000 1.404 57 K CB 1.261 33.717 32.500 -0.073 0.000 2.100 57 K HN -0.178 7.956 8.250 -0.193 0.000 0.616 58 E N -1.297 118.846 120.200 -0.096 0.000 2.442 58 E HA -0.002 4.319 4.350 -0.049 0.000 0.195 58 E C 0.853 177.425 176.600 -0.046 0.000 1.030 58 E CA 0.616 56.977 56.400 -0.065 0.000 0.869 58 E CB 0.650 30.308 29.700 -0.070 0.000 0.857 58 E HN 0.221 8.495 8.360 -0.144 0.000 0.505 59 G N -2.067 106.703 108.800 -0.050 0.000 4.399 59 G HA2 0.098 4.041 3.960 -0.028 0.000 0.268 59 G HA3 0.098 4.043 3.960 -0.025 0.000 0.268 59 G C -1.943 172.938 174.900 -0.033 0.000 1.038 59 G CA 0.039 45.119 45.100 -0.033 0.000 0.811 59 G HN -0.321 7.829 8.290 -0.068 0.099 0.408 60 D N 0.525 120.896 120.400 -0.048 0.000 2.453 60 D HA 0.058 4.679 4.640 -0.031 0.000 0.238 60 D C -1.177 175.097 176.300 -0.043 0.000 1.088 60 D CA -0.420 53.551 54.000 -0.049 0.000 0.854 60 D CB 2.021 42.773 40.800 -0.079 0.000 1.076 60 D HN -0.717 7.572 8.370 -0.059 0.046 0.533 61 D N 6.124 126.508 120.400 -0.027 0.000 2.482 61 D HA -0.170 4.456 4.640 -0.023 0.000 0.244 61 D C -0.843 175.436 176.300 -0.035 0.000 1.242 61 D CA 0.123 54.109 54.000 -0.023 0.000 1.097 61 D CB -0.405 40.389 40.800 -0.010 0.000 1.109 61 D HN 0.453 8.813 8.370 -0.018 0.000 0.510 62 D N 2.476 122.847 120.400 -0.048 0.000 2.358 62 D HA -0.054 4.531 4.640 -0.092 0.000 0.224 62 D C 0.148 176.413 176.300 -0.057 0.000 1.123 62 D CA -1.005 52.953 54.000 -0.070 0.000 0.833 62 D CB -0.147 40.609 40.800 -0.073 0.000 0.946 62 D HN -0.409 7.909 8.370 -0.042 0.026 0.505 63 S N 1.395 117.073 115.700 -0.037 0.000 2.559 63 S HA -0.035 4.423 4.470 -0.020 0.000 0.282 63 S C 0.111 174.684 174.600 -0.044 0.000 1.336 63 S CA 0.456 58.638 58.200 -0.029 0.000 1.037 63 S CB -0.497 62.691 63.200 -0.019 0.000 0.853 63 S HN -0.514 7.965 8.310 -0.032 -0.189 0.523 64 P HA -0.071 4.301 4.420 -0.078 0.000 0.224 64 P C -0.149 177.116 177.300 -0.059 0.000 1.142 64 P CA 2.283 65.351 63.100 -0.054 0.000 0.778 64 P CB -0.160 31.521 31.700 -0.031 0.000 0.764 65 S N -4.647 111.029 115.700 -0.041 0.000 2.370 65 S HA -0.171 4.279 4.470 -0.034 0.000 0.214 65 S C 1.938 176.524 174.600 -0.023 0.000 1.033 65 S CA 3.673 61.855 58.200 -0.030 0.000 0.941 65 S CB 0.002 63.192 63.200 -0.017 0.000 0.886 65 S HN -0.324 7.819 8.310 -0.036 0.146 0.521 66 G N 1.853 110.640 108.800 -0.021 0.000 2.547 66 G HA2 -0.353 3.970 3.960 -0.020 0.000 0.221 66 G HA3 -0.353 3.645 3.960 0.001 -0.038 0.221 66 G C 1.329 176.216 174.900 -0.022 0.000 1.140 66 G CA 2.467 47.559 45.100 -0.014 0.000 0.760 66 G HN -0.271 7.927 8.290 -0.025 0.076 0.583 67 I N -3.034 117.499 120.570 -0.061 0.000 2.315 67 I HA -0.249 3.874 4.170 -0.079 0.000 0.248 67 I C 1.767 177.882 176.117 -0.004 0.000 1.117 67 I CA 2.651 63.894 61.300 -0.095 0.000 1.404 67 I CB -0.563 37.301 38.000 -0.228 0.000 1.071 67 I HN 0.139 8.310 8.210 -0.074 -0.005 0.419 68 V N 0.711 120.622 119.914 -0.005 0.000 2.453 68 V HA -0.437 3.758 4.120 0.125 0.000 0.247 68 V C 2.492 178.677 176.094 0.151 0.000 1.048 68 V CA 2.807 65.141 62.300 0.056 0.000 1.049 68 V CB -1.107 30.679 31.823 -0.061 0.000 0.672 68 V HN -0.081 7.933 8.190 -0.042 0.150 0.457 69 N N -0.107 118.642 118.700 0.082 0.000 2.272 69 N HA -0.304 4.495 4.740 0.098 0.000 0.185 69 N C 1.955 177.529 175.510 0.107 0.000 1.014 69 N CA 3.304 56.406 53.050 0.086 0.000 0.870 69 N CB -0.449 38.066 38.487 0.047 0.000 0.975 69 N HN 0.532 8.715 8.380 0.035 0.218 0.433 70 T N 2.077 116.683 114.554 0.087 0.000 2.896 70 T HA -0.221 4.188 4.350 0.097 0.000 0.263 70 T C 1.688 176.469 174.700 0.135 0.000 1.050 70 T CA 4.372 66.520 62.100 0.080 0.000 1.140 70 T CB -0.232 68.635 68.868 -0.002 0.000 0.877 70 T HN -0.237 7.861 8.240 0.057 0.176 0.457 71 V N 2.780 122.774 119.914 0.134 0.000 2.343 71 V HA -0.414 3.877 4.120 0.285 0.000 0.247 71 V C 1.621 177.908 176.094 0.322 0.000 1.051 71 V CA 4.229 66.688 62.300 0.265 0.000 1.036 71 V CB -0.320 31.745 31.823 0.403 0.000 0.654 71 V HN -0.533 7.742 8.190 0.175 0.019 0.451 72 K N -2.249 118.308 120.400 0.261 0.000 2.574 72 K HA -0.176 4.292 4.320 0.246 0.000 0.193 72 K C 0.475 177.173 176.600 0.163 0.000 1.035 72 K CA 1.693 58.107 56.287 0.211 0.000 0.982 72 K CB -0.882 31.713 32.500 0.157 0.000 0.795 72 K HN -0.100 8.105 8.250 0.247 0.193 0.491 73 Q N -2.961 116.954 119.800 0.192 0.000 2.534 73 Q HA 0.046 4.452 4.340 0.110 0.000 0.252 73 Q C 1.221 177.342 176.000 0.202 0.000 0.850 73 Q CA 1.056 56.957 55.803 0.163 0.000 0.974 73 Q CB 1.643 30.468 28.738 0.145 0.000 1.205 73 Q HN -0.586 7.597 8.270 0.231 0.226 0.593 74 W N 2.207 123.606 121.300 0.166 0.000 2.348 74 W HA -0.379 4.362 4.660 0.136 0.000 0.324 74 W C 1.423 178.017 176.519 0.126 0.000 1.209 74 W CA 5.048 62.505 57.345 0.186 0.000 1.275 74 W CB 0.243 29.924 29.460 0.368 0.000 1.175 74 W HN 0.304 8.769 8.180 0.474 0.000 0.461 75 R N -3.648 117.064 120.500 0.354 0.000 2.303 75 R HA -0.454 3.864 4.340 -0.036 0.000 0.225 75 R C 1.702 177.998 176.300 -0.006 0.000 1.114 75 R CA 3.163 59.332 56.100 0.114 0.000 1.007 75 R CB -0.499 29.902 30.300 0.169 0.000 0.861 75 R HN 0.490 8.989 8.270 0.553 0.103 0.471 76 A N -4.179 118.649 122.820 0.012 0.000 2.063 76 A HA 0.066 4.370 4.320 -0.026 0.000 0.211 76 A C 1.059 178.597 177.584 -0.077 0.000 1.177 76 A CA 1.352 53.378 52.037 -0.017 0.000 0.759 76 A CB -0.226 18.793 19.000 0.031 0.000 0.857 76 A HN -0.138 7.829 8.150 0.068 0.224 0.468 77 A N -0.762 121.983 122.820 -0.126 0.000 1.956 77 A HA -0.048 4.209 4.320 -0.106 0.000 0.212 77 A C 1.232 178.656 177.584 -0.267 0.000 1.188 77 A CA 1.922 53.865 52.037 -0.156 0.000 0.675 77 A CB 0.175 19.105 19.000 -0.116 0.000 0.845 77 A HN -0.135 7.835 8.150 -0.114 0.112 0.455 78 N N -1.994 116.417 118.700 -0.481 0.000 2.494 78 N HA -0.110 4.339 4.740 -0.485 0.000 0.182 78 N C 1.064 176.346 175.510 -0.379 0.000 1.076 78 N CA 1.358 54.040 53.050 -0.614 0.000 0.908 78 N CB 0.913 38.569 38.487 -1.386 0.000 0.967 78 N HN 0.163 8.131 8.380 -0.509 0.107 0.449 79 G N -0.286 108.358 108.800 -0.260 0.000 2.179 79 G HA2 -0.426 3.450 3.960 -0.140 0.000 0.257 79 G HA3 -0.426 3.575 3.960 -0.113 -0.108 0.257 79 G C 0.777 175.590 174.900 -0.145 0.000 1.010 79 G CA 1.002 46.008 45.100 -0.156 0.000 0.736 79 G HN -0.352 7.707 8.290 -0.268 0.071 0.513 80 K N -0.446 119.847 120.400 -0.178 0.000 2.071 80 K HA -0.426 3.789 4.320 -0.175 0.000 0.217 80 K C 0.679 177.199 176.600 -0.133 0.000 1.054 80 K CA 2.026 58.218 56.287 -0.158 0.000 0.937 80 K CB -0.298 32.127 32.500 -0.125 0.000 0.719 80 K HN 0.270 8.264 8.250 -0.226 0.120 0.454 81 S N -3.026 112.608 115.700 -0.111 0.000 3.513 81 S HA -0.271 4.167 4.470 -0.053 0.000 0.636 81 S C 0.201 174.683 174.600 -0.196 0.000 2.452 81 S CA 1.345 59.485 58.200 -0.100 0.000 2.644 81 S CB -0.470 62.685 63.200 -0.075 0.000 0.331 81 S HN -0.412 7.835 8.310 -0.104 0.000 1.787 82 G N -0.915 107.775 108.800 -0.184 0.000 2.134 82 G HA2 -0.310 3.458 3.960 -0.320 0.000 0.209 82 G HA3 -0.310 3.539 3.960 -0.185 0.000 0.209 82 G C -0.533 174.106 174.900 -0.435 0.000 0.993 82 G CA -0.242 44.692 45.100 -0.276 0.000 0.669 82 G HN 0.211 8.437 8.290 -0.106 0.000 0.519 83 F N -1.809 117.995 119.950 -0.244 0.000 2.364 83 F HA 0.297 4.806 4.527 -0.426 -0.238 0.316 83 F C 0.396 176.092 175.800 -0.174 0.000 1.133 83 F CA -0.976 56.848 58.000 -0.293 0.000 1.051 83 F CB 2.254 41.098 39.000 -0.260 0.000 1.342 83 F HN -0.560 7.720 8.300 -0.035 0.000 0.507 84 K N -1.104 119.366 120.400 0.118 0.000 2.233 84 K HA -0.048 4.297 4.320 0.041 0.000 0.239 84 K C -0.075 176.563 176.600 0.063 0.000 1.064 84 K CA 0.208 56.538 56.287 0.071 0.000 0.884 84 K CB 1.048 33.592 32.500 0.073 0.000 1.166 84 K HN 0.062 8.341 8.250 0.209 0.096 0.512 85 Q N -2.761 117.061 119.800 0.037 0.000 2.497 85 Q HA 0.165 4.513 4.340 0.014 0.000 0.180 85 Q C -0.133 175.875 176.000 0.013 0.000 0.778 85 Q CA 0.033 55.847 55.803 0.019 0.000 0.803 85 Q CB 2.010 30.759 28.738 0.018 0.000 1.129 85 Q HN 0.398 8.692 8.270 0.040 0.000 0.597 86 G N 0.000 108.812 108.800 0.020 0.000 5.446 86 G HA2 0.000 nan 3.960 nan 0.000 0.244 86 G HA3 0.000 3.975 3.960 0.025 0.000 0.244 86 G CA 0.000 45.112 45.100 0.019 0.000 0.502 86 G HN 0.000 8.303 8.290 0.022 0.000 0.925