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 1wjk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNLS ASNRALPVLT LFTKAPCPLC DEAKEVLQPY KDRFILQEVD DATA SEQUENCE ITLPENSTWY ERYKFDIPVF HLNGQFLMMH RVNTSKLEKQ LRKLSGPSSG 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 3.949 3.960 -0.019 0.000 0.244 1 G C 0.000 174.887 174.900 -0.022 0.000 0.946 1 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 2 S N 2.066 117.749 115.700 -0.028 0.000 2.672 2 S HA 0.383 4.837 4.470 -0.027 0.000 0.291 2 S C 0.487 175.066 174.600 -0.035 0.000 1.145 2 S CA -0.447 57.735 58.200 -0.031 0.000 1.013 2 S CB 2.235 65.413 63.200 -0.036 0.000 1.017 2 S HN -0.206 8.086 8.310 -0.031 0.000 0.487 3 S N 6.424 122.105 115.700 -0.031 0.000 2.465 3 S HA -0.155 4.296 4.470 -0.031 0.000 0.241 3 S C 0.995 175.572 174.600 -0.039 0.000 1.000 3 S CA 0.413 58.594 58.200 -0.031 0.000 0.964 3 S CB 0.392 63.577 63.200 -0.026 0.000 0.763 3 S HN 0.273 8.567 8.310 -0.027 0.000 0.512 4 G N 0.239 109.013 108.800 -0.043 0.000 2.846 4 G HA2 -0.147 3.780 3.960 -0.055 0.000 0.660 4 G HA3 -0.147 3.776 3.960 -0.061 0.000 0.660 4 G C -1.628 173.245 174.900 -0.045 0.000 1.464 4 G CA -0.667 44.402 45.100 -0.052 0.000 0.891 4 G HN -0.436 7.787 8.290 -0.040 0.043 0.552 5 S N -0.377 115.294 115.700 -0.049 0.000 2.652 5 S HA 0.172 4.620 4.470 -0.037 0.000 0.273 5 S C -1.453 173.120 174.600 -0.045 0.000 1.172 5 S CA 0.436 58.611 58.200 -0.041 0.000 1.009 5 S CB 0.421 63.600 63.200 -0.035 0.000 1.094 5 S HN 0.031 8.307 8.310 -0.057 0.000 0.471 6 S N 5.884 121.559 115.700 -0.041 0.000 2.240 6 S HA 0.076 4.523 4.470 -0.037 0.000 0.234 6 S C -0.819 173.761 174.600 -0.033 0.000 0.850 6 S CA 0.802 58.978 58.200 -0.041 0.000 1.015 6 S CB 0.582 63.750 63.200 -0.054 0.000 1.268 6 S HN 0.103 8.390 8.310 -0.037 0.000 0.384 7 G N 2.087 110.872 108.800 -0.026 0.000 2.452 7 G HA2 0.283 4.230 3.960 -0.021 0.000 0.324 7 G HA3 0.283 4.231 3.960 -0.019 0.000 0.324 7 G C -1.663 173.226 174.900 -0.018 0.000 1.214 7 G CA 0.034 45.121 45.100 -0.021 0.000 0.947 7 G HN 0.151 8.426 8.290 -0.025 0.000 0.478 8 N N -0.507 118.184 118.700 -0.015 0.000 3.043 8 N HA -0.019 4.714 4.740 -0.011 0.000 0.243 8 N C -1.208 174.297 175.510 -0.008 0.000 1.347 8 N CA -0.097 52.946 53.050 -0.012 0.000 0.896 8 N CB 2.552 41.032 38.487 -0.012 0.000 1.501 8 N HN 0.169 8.541 8.380 -0.014 0.000 0.504 9 L N 1.255 122.474 121.223 -0.007 0.000 2.514 9 L HA -0.020 4.317 4.340 -0.005 0.000 0.280 9 L C -0.124 176.744 176.870 -0.003 0.000 1.223 9 L CA 1.239 56.076 54.840 -0.005 0.000 0.864 9 L CB 0.669 42.726 42.059 -0.004 0.000 1.118 9 L HN 0.036 8.262 8.230 -0.007 0.000 0.494 10 S N 4.149 119.848 115.700 -0.002 0.000 3.916 10 S HA -0.030 4.440 4.470 0.001 0.000 0.231 10 S C -1.267 173.334 174.600 0.001 0.000 1.161 10 S CA -0.035 58.165 58.200 0.000 0.000 0.938 10 S CB 0.221 63.421 63.200 0.000 0.000 1.170 10 S HN 0.248 8.556 8.310 -0.002 0.000 0.508 11 A N 1.255 124.075 122.820 0.001 0.000 2.237 11 A HA -0.166 4.155 4.320 0.001 0.000 0.281 11 A C -1.437 176.148 177.584 0.003 0.000 1.414 11 A CA 0.702 52.740 52.037 0.001 0.000 0.733 11 A CB -1.031 17.969 19.000 0.001 0.000 1.168 11 A HN 0.362 8.512 8.150 -0.000 0.000 0.347 12 S N -1.328 114.374 115.700 0.004 0.000 2.578 12 S HA 0.022 4.495 4.470 0.005 0.000 0.272 12 S C -0.559 174.045 174.600 0.006 0.000 1.145 12 S CA -0.849 57.355 58.200 0.006 0.000 0.835 12 S CB 1.150 64.354 63.200 0.007 0.000 1.104 12 S HN -0.248 8.064 8.310 0.003 0.000 0.458 13 N N 0.182 118.887 118.700 0.008 0.000 2.237 13 N HA -0.120 4.624 4.740 0.007 0.000 0.222 13 N C -0.692 174.824 175.510 0.010 0.000 1.311 13 N CA 0.376 53.431 53.050 0.008 0.000 0.880 13 N CB 0.655 39.148 38.487 0.010 0.000 1.106 13 N HN 0.146 8.530 8.380 0.008 0.000 0.435 14 R N -0.377 120.129 120.500 0.010 0.000 2.265 14 R HA 0.180 4.527 4.340 0.011 0.000 0.328 14 R C -1.389 174.920 176.300 0.015 0.000 0.969 14 R CA -0.360 55.747 56.100 0.011 0.000 0.832 14 R CB -0.205 30.099 30.300 0.007 0.000 1.139 14 R HN 0.226 8.501 8.270 0.009 0.000 0.457 15 A N 5.354 128.186 122.820 0.021 0.000 2.528 15 A HA 0.065 4.401 4.320 0.026 0.000 0.306 15 A C -2.303 175.304 177.584 0.039 0.000 1.042 15 A CA 0.053 52.107 52.037 0.027 0.000 0.950 15 A CB 1.204 20.218 19.000 0.024 0.000 1.374 15 A HN 0.365 8.528 8.150 0.021 0.000 0.387 16 L N 1.953 123.206 121.223 0.050 0.000 2.375 16 L HA 0.404 4.790 4.340 0.077 0.000 0.268 16 L C -1.656 175.267 176.870 0.088 0.000 1.058 16 L CA -2.028 52.860 54.840 0.080 0.000 0.803 16 L CB 0.419 42.535 42.059 0.095 0.000 1.212 16 L HN 0.081 8.339 8.230 0.046 0.000 0.451 17 P HA 0.198 4.649 4.420 0.051 0.000 0.274 17 P C -1.872 175.472 177.300 0.074 0.000 1.237 17 P CA -0.613 62.531 63.100 0.073 0.000 0.793 17 P CB 1.093 32.823 31.700 0.050 0.000 0.977 18 V N 0.949 120.874 119.914 0.018 0.000 2.333 18 V HA -0.022 4.246 4.120 0.031 -0.130 0.274 18 V C -0.790 175.248 176.094 -0.094 0.000 1.028 18 V CA -0.341 61.954 62.300 -0.008 0.000 0.851 18 V CB 0.697 32.518 31.823 -0.003 0.000 1.000 18 V HN 0.180 8.377 8.190 0.012 0.000 0.456 19 L N 10.448 131.559 121.223 -0.188 0.000 2.261 19 L HA 0.652 5.090 4.340 -0.255 -0.251 0.289 19 L C -0.896 175.817 176.870 -0.262 0.000 1.059 19 L CA -1.847 52.797 54.840 -0.327 0.000 0.816 19 L CB 2.043 43.603 42.059 -0.832 0.000 1.191 19 L HN 0.564 8.620 8.230 -0.115 0.105 0.431 20 T N 10.768 125.158 114.554 -0.273 0.000 2.775 20 T HA 0.042 4.193 4.350 -0.547 -0.129 0.287 20 T C -0.947 173.309 174.700 -0.741 0.000 0.909 20 T CA 0.656 62.430 62.100 -0.543 0.000 1.081 20 T CB -0.830 67.719 68.868 -0.530 0.000 0.891 20 T HN 0.808 8.849 8.240 -0.159 0.103 0.544 21 L N 8.656 129.459 121.223 -0.700 0.000 2.264 21 L HA 0.504 4.528 4.340 -0.798 -0.163 0.289 21 L C -2.504 173.876 176.870 -0.817 0.000 1.044 21 L CA -1.332 53.098 54.840 -0.683 0.000 0.807 21 L CB 1.759 43.602 42.059 -0.360 0.000 1.192 21 L HN 0.950 8.701 8.230 -0.566 0.139 0.425 22 F N 8.333 127.930 119.950 -0.588 0.000 2.293 22 F HA 0.666 5.158 4.527 -0.374 -0.189 0.370 22 F C -0.386 175.226 175.800 -0.312 0.000 1.090 22 F CA -1.488 56.250 58.000 -0.436 0.000 1.133 22 F CB 0.827 39.542 39.000 -0.474 0.000 1.360 22 F HN 0.228 8.175 8.300 -0.587 0.000 0.489 23 T N 3.584 118.092 114.554 -0.076 0.000 2.936 23 T HA 0.323 4.646 4.350 -0.044 0.000 0.282 23 T C -2.095 172.632 174.700 0.045 0.000 1.003 23 T CA -2.342 59.737 62.100 -0.034 0.000 1.005 23 T CB 1.537 70.376 68.868 -0.049 0.000 1.097 23 T HN -0.109 8.064 8.240 -0.111 0.000 0.532 24 K N -0.153 120.284 120.400 0.061 0.000 2.499 24 K HA 0.159 4.543 4.320 0.106 0.000 0.284 24 K C -2.555 174.096 176.600 0.085 0.000 1.039 24 K CA -0.799 55.555 56.287 0.110 0.000 0.873 24 K CB 2.671 35.295 32.500 0.207 0.000 1.545 24 K HN -0.666 7.610 8.250 0.043 0.000 0.402 25 A N -1.626 121.252 122.820 0.097 0.000 2.594 25 A HA 0.306 4.799 4.320 0.069 -0.132 0.296 25 A C -2.877 174.752 177.584 0.074 0.000 1.061 25 A CA -1.496 50.583 52.037 0.071 0.000 0.689 25 A CB 1.098 20.125 19.000 0.046 0.000 1.280 25 A HN 0.007 8.230 8.150 0.121 0.000 0.406 26 P HA 0.094 4.543 4.420 0.048 0.000 0.276 26 P C -1.784 175.554 177.300 0.064 0.000 1.235 26 P CA -0.272 62.861 63.100 0.055 0.000 0.772 26 P CB 0.536 32.263 31.700 0.044 0.000 0.871 27 C N 3.063 122.397 119.300 0.056 0.000 3.044 27 C HA 0.126 4.620 4.460 0.057 0.000 0.382 27 C C -1.905 173.115 174.990 0.051 0.000 1.071 27 C CA -1.067 57.985 59.018 0.057 0.000 1.296 27 C CB 3.109 30.888 27.740 0.064 0.000 1.730 27 C HN 0.333 8.592 8.230 0.050 0.000 0.513 28 P HA 0.045 4.491 4.420 0.043 0.000 0.245 28 P C -0.122 177.210 177.300 0.054 0.000 1.212 28 P CA 1.169 64.296 63.100 0.046 0.000 0.774 28 P CB -0.042 31.683 31.700 0.041 0.000 0.999 29 L N -0.986 120.273 121.223 0.061 0.000 2.116 29 L HA -0.106 4.280 4.340 0.077 0.000 0.200 29 L C 1.850 178.772 176.870 0.087 0.000 1.084 29 L CA 2.851 57.737 54.840 0.077 0.000 0.766 29 L CB -1.066 41.043 42.059 0.085 0.000 0.930 29 L HN -0.226 7.955 8.230 0.059 0.084 0.453 30 C N -1.339 118.002 119.300 0.069 0.000 2.397 30 C HA -0.402 4.095 4.460 0.062 0.000 0.286 30 C C 1.541 176.569 174.990 0.063 0.000 1.308 30 C CA 2.277 61.327 59.018 0.053 0.000 1.805 30 C CB -1.983 25.769 27.740 0.019 0.000 1.952 30 C HN 0.189 8.455 8.230 0.060 0.000 0.518 31 D N 1.397 121.833 120.400 0.060 0.000 2.085 31 D HA -0.290 4.378 4.640 0.047 0.000 0.199 31 D C 1.949 178.290 176.300 0.068 0.000 0.981 31 D CA 4.384 58.417 54.000 0.055 0.000 0.834 31 D CB 0.060 40.888 40.800 0.046 0.000 0.992 31 D HN -0.603 7.838 8.370 0.058 -0.036 0.457 32 E N -0.219 120.025 120.200 0.073 0.000 2.051 32 E HA -0.333 4.056 4.350 0.065 0.000 0.192 32 E C 1.850 178.510 176.600 0.101 0.000 0.991 32 E CA 2.687 59.133 56.400 0.076 0.000 0.799 32 E CB -0.071 29.669 29.700 0.068 0.000 0.748 32 E HN -0.644 7.698 8.360 0.069 0.059 0.449 33 A N -1.325 121.578 122.820 0.139 0.000 1.882 33 A HA -0.395 4.026 4.320 0.168 0.000 0.220 33 A C 2.422 180.127 177.584 0.203 0.000 1.253 33 A CA 3.228 55.396 52.037 0.218 0.000 0.664 33 A CB -0.809 18.424 19.000 0.389 0.000 0.838 33 A HN 0.504 8.626 8.150 0.135 0.109 0.460 34 K N -1.339 119.169 120.400 0.180 0.000 2.034 34 K HA -0.439 4.002 4.320 0.202 0.000 0.214 34 K C 2.940 179.619 176.600 0.132 0.000 1.051 34 K CA 3.474 59.853 56.287 0.155 0.000 0.931 34 K CB -0.394 32.164 32.500 0.098 0.000 0.715 34 K HN -0.654 7.687 8.250 0.152 0.000 0.446 35 E N -1.467 118.793 120.200 0.101 0.000 2.219 35 E HA -0.295 4.098 4.350 0.072 0.000 0.198 35 E C 2.424 179.085 176.600 0.101 0.000 0.998 35 E CA 2.601 59.050 56.400 0.083 0.000 0.818 35 E CB -0.239 29.499 29.700 0.063 0.000 0.741 35 E HN -0.501 7.847 8.360 0.093 0.068 0.477 36 V N -0.446 119.535 119.914 0.112 0.000 3.041 36 V HA -0.238 3.957 4.120 0.125 0.000 0.260 36 V C 0.319 176.534 176.094 0.202 0.000 1.105 36 V CA 2.656 65.025 62.300 0.115 0.000 1.125 36 V CB 0.187 32.033 31.823 0.039 0.000 0.730 36 V HN 0.173 8.254 8.190 0.112 0.176 0.479 37 L N -1.789 119.563 121.223 0.215 0.000 2.741 37 L HA 0.187 4.803 4.340 0.460 0.000 0.237 37 L C -0.285 176.736 176.870 0.251 0.000 1.178 37 L CA -0.635 54.401 54.840 0.326 0.000 0.973 37 L CB -1.310 40.959 42.059 0.350 0.000 1.255 37 L HN 0.119 8.252 8.230 0.180 0.205 0.498 38 Q N -0.480 119.424 119.800 0.174 0.000 2.016 38 Q HA -0.090 4.275 4.340 0.041 0.000 0.200 38 Q C 0.121 176.093 176.000 -0.047 0.000 0.978 38 Q CA 4.724 60.558 55.803 0.052 0.000 0.833 38 Q CB -1.341 27.417 28.738 0.032 0.000 0.895 38 Q HN -0.710 7.496 8.270 0.186 0.176 0.427 39 P HA -0.000 4.241 4.420 -0.298 0.000 0.245 39 P C -1.229 175.673 177.300 -0.663 0.000 1.212 39 P CA 1.260 64.114 63.100 -0.410 0.000 0.774 39 P CB -0.395 30.991 31.700 -0.524 0.000 0.999 40 Y N -6.405 113.764 120.300 -0.218 0.000 2.641 40 Y HA 0.215 4.505 4.550 -0.433 0.000 0.248 40 Y C -0.026 175.335 175.900 -0.899 0.000 1.170 40 Y CA -1.175 56.631 58.100 -0.490 0.000 1.201 40 Y CB 0.634 38.931 38.460 -0.272 0.000 1.232 40 Y HN -0.956 7.207 8.280 0.036 0.139 0.537 41 K N 0.515 120.715 120.400 -0.334 0.000 2.147 41 K HA -0.348 3.841 4.320 -0.217 0.000 0.205 41 K C 0.665 177.082 176.600 -0.305 0.000 1.049 41 K CA 3.547 59.680 56.287 -0.257 0.000 0.936 41 K CB -0.205 32.239 32.500 -0.093 0.000 0.722 41 K HN -0.635 7.333 8.250 -0.200 0.162 0.446 42 D N -4.527 115.694 120.400 -0.298 0.000 2.367 42 D HA -0.050 4.500 4.640 -0.150 0.000 0.207 42 D C 0.781 176.935 176.300 -0.244 0.000 1.034 42 D CA 0.425 54.300 54.000 -0.209 0.000 0.861 42 D CB -0.143 40.570 40.800 -0.146 0.000 0.943 42 D HN 0.107 8.289 8.370 -0.295 0.011 0.515 43 R N -1.659 118.585 120.500 -0.427 0.000 2.328 43 R HA -0.151 4.107 4.340 -0.137 0.000 0.207 43 R C -0.924 175.291 176.300 -0.143 0.000 1.056 43 R CA 1.044 56.962 56.100 -0.304 0.000 1.016 43 R CB -0.331 29.818 30.300 -0.252 0.000 0.872 43 R HN 0.074 7.822 8.270 -0.563 0.184 0.471 44 F N -9.208 110.771 119.950 0.048 0.000 3.132 44 F HA 0.039 4.580 4.527 0.023 0.000 0.331 44 F C -2.354 173.458 175.800 0.020 0.000 1.108 44 F CA -2.284 55.735 58.000 0.032 0.000 0.858 44 F CB 0.006 39.028 39.000 0.037 0.000 1.420 44 F HN -0.959 6.957 8.300 -0.531 0.065 0.454 45 I N 1.109 121.910 120.570 0.385 0.000 2.281 45 I HA 0.057 4.333 4.170 0.176 0.000 0.293 45 I C -0.934 175.328 176.117 0.242 0.000 1.085 45 I CA -0.326 61.109 61.300 0.225 0.000 1.257 45 I CB 0.334 38.396 38.000 0.103 0.000 1.430 45 I HN 0.418 8.819 8.210 0.317 0.000 0.489 46 L N 9.001 130.403 121.223 0.298 0.000 2.485 46 L HA 0.026 4.599 4.340 0.149 -0.143 0.279 46 L C -1.174 175.702 176.870 0.009 0.000 1.124 46 L CA -0.075 54.885 54.840 0.200 0.000 0.888 46 L CB -0.251 41.983 42.059 0.292 0.000 1.217 46 L HN 0.376 8.771 8.230 0.275 0.000 0.464 47 Q N 7.808 127.545 119.800 -0.106 0.000 2.441 47 Q HA 0.068 4.332 4.340 -0.128 0.000 0.234 47 Q C -1.076 174.732 176.000 -0.321 0.000 1.078 47 Q CA -1.174 54.512 55.803 -0.195 0.000 0.907 47 Q CB 1.006 29.606 28.738 -0.231 0.000 1.269 47 Q HN 1.212 9.269 8.270 -0.141 0.128 0.502 48 E N 7.231 127.292 120.200 -0.232 0.000 2.104 48 E HA 0.130 4.487 4.350 -0.335 -0.208 0.278 48 E C -0.766 175.655 176.600 -0.299 0.000 1.127 48 E CA 0.504 56.748 56.400 -0.259 0.000 0.897 48 E CB 0.343 29.960 29.700 -0.137 0.000 1.043 48 E HN 0.259 8.530 8.360 -0.149 0.000 0.410 49 V N 7.911 127.539 119.914 -0.477 0.000 2.394 49 V HA -0.006 3.953 4.120 -0.267 0.000 0.282 49 V C -1.143 174.874 176.094 -0.128 0.000 1.031 49 V CA -0.643 61.419 62.300 -0.396 0.000 0.881 49 V CB 1.696 33.015 31.823 -0.841 0.000 0.982 49 V HN 1.148 8.809 8.190 -0.668 0.128 0.451 50 D N 7.417 127.799 120.400 -0.029 0.000 2.393 50 D HA 0.154 4.814 4.640 0.035 0.000 0.232 50 D C 1.240 177.619 176.300 0.131 0.000 1.192 50 D CA 0.113 54.139 54.000 0.043 0.000 0.882 50 D CB -0.353 40.462 40.800 0.024 0.000 1.038 50 D HN 0.462 8.809 8.370 -0.039 0.000 0.499 51 I N -0.863 119.830 120.570 0.205 0.000 3.059 51 I HA 0.118 4.483 4.170 0.325 0.000 0.270 51 I C 0.660 176.895 176.117 0.197 0.000 1.238 51 I CA 1.997 63.479 61.300 0.304 0.000 1.478 51 I CB 0.103 38.343 38.000 0.399 0.000 1.097 51 I HN -0.608 7.718 8.210 0.193 0.000 0.455 52 T N -2.929 111.689 114.554 0.107 0.000 3.051 52 T HA -0.203 4.007 4.350 -0.233 0.000 0.269 52 T C 0.165 174.821 174.700 -0.074 0.000 1.127 52 T CA 1.100 63.169 62.100 -0.052 0.000 1.107 52 T CB -0.205 68.662 68.868 -0.002 0.000 0.898 52 T HN -0.178 8.106 8.240 0.124 0.031 0.517 53 L N 2.651 123.874 121.223 0.000 0.000 2.456 53 L HA 0.275 4.605 4.340 -0.017 0.000 0.257 53 L C -1.243 175.623 176.870 -0.007 0.000 1.162 53 L CA -2.360 52.482 54.840 0.003 0.000 0.808 53 L CB -0.040 42.041 42.059 0.038 0.000 1.136 53 L HN -0.829 7.262 8.230 0.053 0.171 0.466 54 P HA -0.089 4.311 4.420 -0.033 0.000 0.216 54 P C 1.754 179.064 177.300 0.017 0.000 1.156 54 P CA 1.981 65.073 63.100 -0.013 0.000 0.855 54 P CB 0.072 31.762 31.700 -0.017 0.000 0.786 55 E N -1.437 118.784 120.200 0.035 0.000 2.265 55 E HA -0.268 4.102 4.350 0.035 0.000 0.196 55 E C 0.042 176.701 176.600 0.100 0.000 0.996 55 E CA 2.389 58.822 56.400 0.054 0.000 0.832 55 E CB -0.966 28.768 29.700 0.056 0.000 0.756 55 E HN 0.378 8.757 8.360 0.031 0.000 0.491 56 N N -2.826 115.955 118.700 0.134 0.000 2.205 56 N HA 0.131 5.061 4.740 0.317 0.000 0.201 56 N C 0.200 175.837 175.510 0.211 0.000 1.128 56 N CA 0.034 53.239 53.050 0.258 0.000 0.867 56 N CB 0.027 38.699 38.487 0.309 0.000 0.996 56 N HN -0.181 8.110 8.380 0.100 0.149 0.503 57 S N 1.010 116.767 115.700 0.096 0.000 2.407 57 S HA -0.405 4.136 4.470 0.048 -0.042 0.235 57 S C 1.448 176.098 174.600 0.083 0.000 1.036 57 S CA 3.790 62.025 58.200 0.060 0.000 1.013 57 S CB -0.154 63.043 63.200 -0.006 0.000 0.820 57 S HN 0.051 8.171 8.310 0.062 0.227 0.476 58 T N 4.243 118.804 114.554 0.013 0.000 2.652 58 T HA -0.394 3.891 4.350 -0.109 0.000 0.267 58 T C 1.770 176.387 174.700 -0.138 0.000 1.039 58 T CA 4.702 66.733 62.100 -0.115 0.000 1.153 58 T CB -0.400 68.333 68.868 -0.225 0.000 0.863 58 T HN 0.025 8.256 8.240 0.014 0.017 0.428 59 W N 0.608 121.872 121.300 -0.061 0.000 2.305 59 W HA -0.439 4.070 4.660 -0.252 0.000 0.308 59 W C 2.160 178.579 176.519 -0.165 0.000 1.226 59 W CA 3.149 60.395 57.345 -0.164 0.000 1.253 59 W CB -0.281 29.109 29.460 -0.116 0.000 1.146 59 W HN -0.405 7.773 8.180 0.110 0.068 0.507 60 Y N -1.142 119.191 120.300 0.055 0.000 2.109 60 Y HA -0.451 4.255 4.550 -0.025 -0.171 0.285 60 Y C 1.086 176.883 175.900 -0.172 0.000 1.131 60 Y CA 2.997 61.074 58.100 -0.038 0.000 1.121 60 Y CB 0.339 38.795 38.460 -0.006 0.000 0.987 60 Y HN -0.668 7.752 8.280 0.358 0.074 0.495 61 E N -3.227 117.030 120.200 0.094 0.000 2.147 61 E HA -0.474 3.901 4.350 0.042 0.000 0.199 61 E C 2.782 179.215 176.600 -0.278 0.000 1.005 61 E CA 2.868 59.240 56.400 -0.046 0.000 0.810 61 E CB 0.033 29.715 29.700 -0.029 0.000 0.736 61 E HN 0.397 8.738 8.360 0.180 0.127 0.460 62 R N -2.764 117.503 120.500 -0.389 0.000 2.173 62 R HA -0.070 3.988 4.340 -0.469 0.000 0.208 62 R C 0.843 176.630 176.300 -0.854 0.000 1.035 62 R CA 1.766 57.486 56.100 -0.633 0.000 1.004 62 R CB 1.001 30.814 30.300 -0.811 0.000 0.917 62 R HN 0.038 8.015 8.270 -0.314 0.104 0.462 63 Y N -1.370 118.653 120.300 -0.460 0.000 2.511 63 Y HA 0.463 4.929 4.550 -0.596 -0.274 0.356 63 Y C -0.260 175.186 175.900 -0.755 0.000 1.002 63 Y CA -2.553 55.223 58.100 -0.541 0.000 1.127 63 Y CB 0.180 38.427 38.460 -0.354 0.000 1.137 63 Y HN -0.097 7.722 8.280 -0.387 0.229 0.652 64 K N 1.278 121.051 120.400 -1.045 0.000 2.354 64 K HA 0.070 3.439 4.320 -1.586 0.000 0.194 64 K C -0.917 175.292 176.600 -0.653 0.000 1.045 64 K CA 1.364 56.898 56.287 -1.255 0.000 1.026 64 K CB 0.647 32.362 32.500 -1.307 0.000 0.866 64 K HN -0.305 7.059 8.250 -1.476 0.000 0.530 65 F N -6.935 112.901 119.950 -0.189 0.000 2.838 65 F HA 0.370 4.826 4.527 -0.118 0.000 0.329 65 F C -1.413 174.329 175.800 -0.097 0.000 1.116 65 F CA -2.160 55.767 58.000 -0.121 0.000 1.155 65 F CB -0.186 38.751 39.000 -0.105 0.000 1.106 65 F HN -0.387 7.033 8.300 -1.467 0.000 0.538 66 D N -1.021 119.436 120.400 0.095 0.000 2.593 66 D HA 0.164 4.861 4.640 0.094 0.000 0.241 66 D C -0.961 175.494 176.300 0.257 0.000 1.257 66 D CA -0.325 53.852 54.000 0.295 0.000 0.828 66 D CB -0.108 40.992 40.800 0.501 0.000 1.049 66 D HN 0.051 8.318 8.370 -0.172 0.000 0.490 67 I N -5.483 115.144 120.570 0.096 0.000 2.822 67 I HA 0.424 4.667 4.170 -0.022 -0.086 0.312 67 I C -1.915 174.264 176.117 0.103 0.000 1.011 67 I CA -3.676 57.639 61.300 0.026 0.000 1.105 67 I CB 0.805 38.767 38.000 -0.063 0.000 1.291 67 I HN -0.836 7.332 8.210 0.040 0.066 0.474 68 P HA 0.261 4.719 4.420 -0.123 -0.112 0.275 68 P C -1.106 176.088 177.300 -0.176 0.000 1.228 68 P CA -0.850 62.191 63.100 -0.098 0.000 0.786 68 P CB 0.684 32.294 31.700 -0.150 0.000 0.927 69 V N -0.016 119.670 119.914 -0.380 0.000 2.713 69 V HA 0.065 4.136 4.120 -0.082 0.000 0.307 69 V C -1.189 174.562 176.094 -0.571 0.000 1.052 69 V CA -0.515 61.586 62.300 -0.333 0.000 0.967 69 V CB 2.828 34.313 31.823 -0.565 0.000 1.019 69 V HN -0.486 7.498 8.190 -0.343 0.000 0.459 70 F N 2.227 122.196 119.950 0.031 0.000 2.579 70 F HA 0.524 5.166 4.527 -0.132 -0.195 0.325 70 F C -1.127 174.797 175.800 0.207 0.000 1.162 70 F CA -1.650 56.342 58.000 -0.012 0.000 0.946 70 F CB 3.162 42.114 39.000 -0.080 0.000 1.211 70 F HN 0.384 8.920 8.300 0.392 0.000 0.447 71 H N 3.615 122.719 119.070 0.056 0.000 2.551 71 H HA 0.362 5.201 4.556 0.084 -0.232 0.321 71 H C -1.517 173.777 175.328 -0.055 0.000 1.028 71 H CA -1.838 54.240 56.048 0.049 0.000 1.215 71 H CB 2.244 32.081 29.762 0.124 0.000 1.414 71 H HN 0.453 8.742 8.280 0.016 0.000 0.480 72 L N 4.865 126.108 121.223 0.033 0.000 2.262 72 L HA -0.033 4.243 4.340 -0.107 0.000 0.288 72 L C -0.675 176.182 176.870 -0.021 0.000 1.035 72 L CA -0.407 54.396 54.840 -0.061 0.000 0.820 72 L CB 0.812 42.799 42.059 -0.120 0.000 1.204 72 L HN 0.100 8.341 8.230 0.018 0.000 0.424 73 N N 4.999 123.693 118.700 -0.009 0.000 2.818 73 N HA -0.175 4.574 4.740 0.015 0.000 0.250 73 N C 0.067 175.603 175.510 0.043 0.000 1.108 73 N CA 1.052 54.110 53.050 0.014 0.000 0.745 73 N CB -0.217 38.272 38.487 0.004 0.000 1.104 73 N HN 0.151 8.515 8.380 -0.026 0.000 0.557 74 G N -5.194 103.653 108.800 0.079 0.000 2.225 74 G HA2 -0.464 3.624 3.960 0.213 0.000 0.264 74 G HA3 -0.464 3.571 3.960 0.124 0.000 0.264 74 G C -1.592 173.363 174.900 0.091 0.000 1.060 74 G CA 0.566 45.747 45.100 0.135 0.000 0.833 74 G HN 0.115 8.437 8.290 0.079 0.016 0.498 75 Q N -1.891 117.935 119.800 0.042 0.000 2.275 75 Q HA 0.076 4.386 4.340 -0.050 0.000 0.258 75 Q C -1.530 174.413 176.000 -0.096 0.000 0.960 75 Q CA -2.041 53.739 55.803 -0.038 0.000 0.801 75 Q CB 3.505 32.229 28.738 -0.023 0.000 1.302 75 Q HN -0.674 7.637 8.270 0.074 0.003 0.433 76 F N 6.665 126.373 119.950 -0.404 0.000 2.332 76 F HA -0.287 4.212 4.527 -0.235 -0.113 0.390 76 F C -0.846 174.918 175.800 -0.060 0.000 1.004 76 F CA 0.811 58.638 58.000 -0.289 0.000 0.990 76 F CB -0.904 37.959 39.000 -0.229 0.000 0.867 76 F HN 0.431 8.600 8.300 -0.217 0.000 0.519 77 L N 6.881 127.951 121.223 -0.255 0.000 2.127 77 L HA 0.020 4.075 4.340 -0.475 0.000 0.203 77 L C -1.108 175.402 176.870 -0.599 0.000 1.080 77 L CA 1.339 55.936 54.840 -0.405 0.000 0.768 77 L CB 1.829 43.782 42.059 -0.176 0.000 0.924 77 L HN 0.988 9.157 8.230 0.107 0.126 0.444 78 M N -9.573 109.890 119.600 -0.229 0.000 2.624 78 M HA 0.318 4.766 4.480 -0.054 0.000 0.286 78 M C -3.125 173.421 176.300 0.410 0.000 1.095 78 M CA 0.363 55.675 55.300 0.021 0.000 0.865 78 M CB 2.693 35.218 32.600 -0.125 0.000 1.762 78 M HN -0.413 7.960 8.290 0.138 0.000 0.527 79 M N -2.889 116.878 119.600 0.278 0.000 2.575 79 M HA 0.723 5.549 4.480 0.311 -0.159 0.284 79 M C -0.934 175.263 176.300 -0.173 0.000 1.253 79 M CA -0.150 55.161 55.300 0.019 0.000 0.861 79 M CB 3.888 36.313 32.600 -0.293 0.000 1.733 79 M HN 0.060 8.473 8.290 0.205 0.000 0.462 80 H N -4.510 114.669 119.070 0.181 0.000 3.434 80 H HA -0.435 4.330 4.556 0.109 -0.143 0.191 80 H C -0.602 174.808 175.328 0.136 0.000 1.037 80 H CA 0.440 56.568 56.048 0.133 0.000 1.187 80 H CB -1.288 28.541 29.762 0.112 0.000 1.080 80 H HN 0.555 9.021 8.280 0.310 0.000 0.338 81 R N -2.802 117.862 120.500 0.274 0.000 3.387 81 R HA 0.017 4.473 4.340 0.193 0.000 0.267 81 R C -2.272 174.057 176.300 0.048 0.000 0.884 81 R CA -0.431 55.772 56.100 0.172 0.000 0.786 81 R CB 2.231 32.589 30.300 0.096 0.000 1.570 81 R HN -0.663 7.766 8.270 0.343 0.046 0.478 82 V N -0.294 119.545 119.914 -0.125 0.000 2.465 82 V HA 0.104 3.756 4.120 -0.780 0.000 0.263 82 V C -1.726 174.192 176.094 -0.293 0.000 0.981 82 V CA -0.477 61.564 62.300 -0.432 0.000 0.838 82 V CB 1.036 32.609 31.823 -0.416 0.000 1.068 82 V HN 0.229 8.387 8.190 -0.053 0.000 0.458 83 N N 8.778 127.322 118.700 -0.259 0.000 2.819 83 N HA 0.026 4.691 4.740 -0.125 0.000 0.284 83 N C 0.874 176.248 175.510 -0.227 0.000 1.196 83 N CA -0.279 52.664 53.050 -0.178 0.000 1.114 83 N CB -1.239 37.172 38.487 -0.127 0.000 1.437 83 N HN -0.088 8.131 8.380 -0.268 0.000 0.518 84 T N 3.031 117.438 114.554 -0.246 0.000 2.624 84 T HA -0.519 3.511 4.350 -0.533 0.000 0.266 84 T C 1.659 176.252 174.700 -0.179 0.000 1.050 84 T CA 4.819 66.733 62.100 -0.309 0.000 1.163 84 T CB -0.389 68.381 68.868 -0.163 0.000 0.861 84 T HN 0.124 8.213 8.240 -0.206 0.027 0.443 85 S N 2.600 118.247 115.700 -0.088 0.000 2.393 85 S HA -0.457 4.005 4.470 -0.014 0.000 0.234 85 S C 2.139 176.694 174.600 -0.074 0.000 1.064 85 S CA 3.644 61.815 58.200 -0.049 0.000 1.088 85 S CB -0.640 62.539 63.200 -0.036 0.000 0.939 85 S HN 0.226 8.505 8.310 -0.071 -0.011 0.448 86 K N 0.623 120.955 120.400 -0.113 0.000 2.002 86 K HA -0.285 3.977 4.320 -0.098 0.000 0.209 86 K C 2.024 178.538 176.600 -0.143 0.000 1.048 86 K CA 2.934 59.145 56.287 -0.127 0.000 0.930 86 K CB -0.138 32.270 32.500 -0.153 0.000 0.714 86 K HN -0.200 7.888 8.250 -0.126 0.087 0.438 87 L N -0.765 120.336 121.223 -0.204 0.000 1.956 87 L HA -0.451 3.769 4.340 -0.201 0.000 0.216 87 L C 1.411 178.228 176.870 -0.088 0.000 1.073 87 L CA 3.331 58.047 54.840 -0.208 0.000 0.762 87 L CB -0.581 41.262 42.059 -0.360 0.000 0.889 87 L HN -0.370 7.652 8.230 -0.251 0.057 0.433 88 E N -1.691 118.478 120.200 -0.052 0.000 2.086 88 E HA -0.588 3.850 4.350 0.147 0.000 0.205 88 E C 2.239 178.857 176.600 0.030 0.000 1.027 88 E CA 3.312 59.752 56.400 0.067 0.000 0.830 88 E CB -0.811 28.955 29.700 0.110 0.000 0.751 88 E HN 0.412 8.594 8.360 -0.117 0.108 0.456 89 K N -0.833 119.562 120.400 -0.008 0.000 2.015 89 K HA -0.443 3.875 4.320 -0.003 0.000 0.220 89 K C 2.655 179.246 176.600 -0.015 0.000 1.055 89 K CA 3.018 59.295 56.287 -0.016 0.000 0.951 89 K CB -0.359 32.119 32.500 -0.036 0.000 0.725 89 K HN -0.337 7.897 8.250 -0.026 0.000 0.449 90 Q N -2.359 117.420 119.800 -0.036 0.000 2.045 90 Q HA -0.282 4.125 4.340 -0.036 -0.088 0.206 90 Q C 2.654 178.656 176.000 0.002 0.000 0.991 90 Q CA 2.346 58.128 55.803 -0.035 0.000 0.851 90 Q CB -0.533 28.163 28.738 -0.070 0.000 0.911 90 Q HN -0.489 7.745 8.270 -0.060 0.000 0.418 91 L N -1.432 119.810 121.223 0.033 0.000 1.991 91 L HA -0.559 3.838 4.340 0.095 0.000 0.221 91 L C 2.281 179.185 176.870 0.057 0.000 1.079 91 L CA 3.272 58.162 54.840 0.083 0.000 0.778 91 L CB -0.373 41.778 42.059 0.153 0.000 0.893 91 L HN 0.280 8.419 8.230 0.026 0.107 0.437 92 R N -3.291 117.236 120.500 0.044 0.000 2.136 92 R HA -0.328 4.033 4.340 0.034 0.000 0.242 92 R C 1.308 177.621 176.300 0.021 0.000 1.131 92 R CA 2.560 58.678 56.100 0.030 0.000 0.937 92 R CB 0.192 30.505 30.300 0.020 0.000 0.863 92 R HN -0.174 8.124 8.270 0.046 0.000 0.435 93 K N -1.251 119.156 120.400 0.013 0.000 2.450 93 K HA 0.191 4.517 4.320 0.011 0.000 0.257 93 K C -2.027 174.574 176.600 0.003 0.000 0.953 93 K CA -0.785 55.506 56.287 0.007 0.000 0.844 93 K CB 1.015 33.516 32.500 0.001 0.000 1.103 93 K HN -0.663 7.592 8.250 0.008 0.000 0.429 94 L N 2.703 123.930 121.223 0.007 0.000 2.923 94 L HA 0.109 4.445 4.340 -0.007 0.000 0.161 94 L C 1.048 177.921 176.870 0.006 0.000 1.202 94 L CA 1.386 56.228 54.840 0.003 0.000 0.920 94 L CB 0.622 42.687 42.059 0.009 0.000 1.773 94 L HN 0.446 8.683 8.230 0.012 0.000 0.532 95 S N -0.112 115.596 115.700 0.013 0.000 2.351 95 S HA -0.222 4.256 4.470 0.013 0.000 0.220 95 S C 0.600 175.206 174.600 0.010 0.000 1.035 95 S CA 2.285 60.493 58.200 0.014 0.000 1.031 95 S CB 0.194 63.405 63.200 0.018 0.000 0.928 95 S HN 0.008 8.329 8.310 0.019 0.000 0.433 96 G N -0.616 108.190 108.800 0.010 0.000 2.631 96 G HA2 -0.202 3.762 3.960 0.007 0.000 0.504 96 G HA3 -0.202 3.762 3.960 0.006 0.000 0.504 96 G C -2.797 172.108 174.900 0.008 0.000 1.306 96 G CA -0.938 44.167 45.100 0.008 0.000 0.897 96 G HN -0.466 7.831 8.290 0.012 0.000 0.520 97 P HA 0.038 4.462 4.420 0.007 0.000 0.274 97 P C -0.877 176.428 177.300 0.007 0.000 1.291 97 P CA -0.111 62.992 63.100 0.007 0.000 0.815 97 P CB -0.240 31.463 31.700 0.005 0.000 0.897 98 S N 3.951 119.656 115.700 0.008 0.000 3.416 98 S HA -0.322 4.153 4.470 0.009 0.000 0.534 98 S C -1.671 172.934 174.600 0.009 0.000 0.664 98 S CA 1.356 59.561 58.200 0.008 0.000 1.377 98 S CB 0.054 63.258 63.200 0.007 0.000 1.037 98 S HN 0.315 8.630 8.310 0.008 0.000 0.845 99 S N 2.885 118.591 115.700 0.011 0.000 2.428 99 S HA 0.124 4.600 4.470 0.011 0.000 0.269 99 S C -0.685 173.924 174.600 0.014 0.000 1.026 99 S CA 0.801 59.008 58.200 0.012 0.000 1.019 99 S CB 0.707 63.913 63.200 0.011 0.000 1.191 99 S HN -0.167 8.150 8.310 0.011 0.000 0.429 100 G N 0.000 108.809 108.800 0.014 0.000 5.446 100 G HA2 0.000 nan 3.960 nan 0.000 0.244 100 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 100 G CA 0.000 45.110 45.100 0.016 0.000 0.502 100 G HN 0.000 8.298 8.290 0.013 0.000 0.925