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 1wcj_1_A DATA FIRST_RESID 2 DATA SEQUENCE MSKKVTKEDV LNALKNVIDF ELGLDVVSLG LVYDIQIDDQ NNVKVLMTMT DATA SEQUENCE TPMCPLAGMI LSDAEEAIKK IEGVNNVEVE LTFDPPWTPE RMSPELREKF DATA SEQUENCE GV 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 2 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 2 M C 0.000 176.299 176.300 -0.002 0.000 1.140 2 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 2 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 3 S N 4.287 119.986 115.700 -0.002 0.000 2.615 3 S HA 0.268 4.737 4.470 -0.002 0.000 0.269 3 S C -1.048 173.551 174.600 -0.002 0.000 1.161 3 S CA -0.496 57.703 58.200 -0.002 0.000 0.817 3 S CB 1.562 64.760 63.200 -0.002 0.000 1.131 3 S HN 0.007 8.315 8.310 -0.002 0.000 0.467 4 K N 0.265 120.664 120.400 -0.002 0.000 3.084 4 K HA 0.123 4.442 4.320 -0.002 0.000 0.172 4 K C -1.290 175.309 176.600 -0.002 0.000 1.078 4 K CA 0.085 56.371 56.287 -0.002 0.000 0.875 4 K CB 0.635 33.134 32.500 -0.001 0.000 1.064 4 K HN 0.136 8.385 8.250 -0.002 0.000 0.597 5 K N 1.395 121.793 120.400 -0.002 0.000 2.723 5 K HA 0.187 4.715 4.320 -0.002 -0.208 0.229 5 K C -1.292 175.307 176.600 -0.002 0.000 1.022 5 K CA -0.997 55.289 56.287 -0.002 0.000 1.045 5 K CB 0.412 32.911 32.500 -0.001 0.000 1.227 5 K HN -0.048 8.200 8.250 -0.002 0.000 0.516 6 V N 4.892 124.804 119.914 -0.003 0.000 3.003 6 V HA -0.074 4.044 4.120 -0.004 0.000 0.305 6 V C 0.091 176.183 176.094 -0.003 0.000 1.078 6 V CA 0.415 62.713 62.300 -0.003 0.000 1.083 6 V CB 0.937 32.758 31.823 -0.004 0.000 1.039 6 V HN 0.209 8.725 8.190 -0.002 -0.327 0.481 7 T N -2.405 112.146 114.554 -0.004 0.000 2.841 7 T HA 0.356 4.705 4.350 -0.002 0.000 0.296 7 T C 0.538 175.236 174.700 -0.004 0.000 1.166 7 T CA -2.323 59.775 62.100 -0.003 0.000 1.007 7 T CB 3.238 72.105 68.868 -0.003 0.000 1.253 7 T HN -0.553 7.684 8.240 -0.005 0.000 0.511 8 K N 0.484 120.882 120.400 -0.002 0.000 2.103 8 K HA -0.434 3.884 4.320 -0.004 0.000 0.207 8 K C 1.637 178.234 176.600 -0.005 0.000 1.048 8 K CA 3.972 60.257 56.287 -0.003 0.000 0.930 8 K CB -1.195 31.305 32.500 0.001 0.000 0.716 8 K HN 0.537 8.786 8.250 -0.001 0.000 0.444 9 E N -0.677 119.520 120.200 -0.005 0.000 2.058 9 E HA -0.303 4.042 4.350 -0.007 0.000 0.194 9 E C 2.371 178.966 176.600 -0.009 0.000 0.997 9 E CA 3.644 60.040 56.400 -0.006 0.000 0.801 9 E CB -0.560 29.137 29.700 -0.005 0.000 0.746 9 E HN 0.224 8.571 8.360 -0.004 0.010 0.450 10 D N -0.900 119.495 120.400 -0.008 0.000 2.183 10 D HA -0.159 4.475 4.640 -0.010 0.000 0.203 10 D C 2.677 178.970 176.300 -0.012 0.000 0.969 10 D CA 3.262 57.256 54.000 -0.009 0.000 0.842 10 D CB 0.001 40.797 40.800 -0.008 0.000 0.957 10 D HN -0.627 7.652 8.370 -0.007 0.087 0.484 11 V N 0.907 120.814 119.914 -0.012 0.000 2.358 11 V HA -0.413 3.698 4.120 -0.016 0.000 0.246 11 V C 1.702 177.784 176.094 -0.019 0.000 1.047 11 V CA 4.138 66.429 62.300 -0.015 0.000 1.035 11 V CB -0.124 31.692 31.823 -0.012 0.000 0.658 11 V HN -0.093 8.092 8.190 -0.009 0.000 0.452 12 L N -0.120 121.092 121.223 -0.018 0.000 1.994 12 L HA -0.524 3.800 4.340 -0.026 0.000 0.208 12 L C 1.979 178.835 176.870 -0.023 0.000 1.071 12 L CA 3.862 58.689 54.840 -0.021 0.000 0.745 12 L CB -0.749 41.300 42.059 -0.017 0.000 0.892 12 L HN 0.016 8.143 8.230 -0.014 0.094 0.431 13 N N -1.284 117.405 118.700 -0.019 0.000 2.272 13 N HA -0.307 4.421 4.740 -0.020 0.000 0.185 13 N C 1.591 177.088 175.510 -0.021 0.000 1.014 13 N CA 3.096 56.135 53.050 -0.019 0.000 0.870 13 N CB 0.080 38.559 38.487 -0.015 0.000 0.975 13 N HN -0.108 8.262 8.380 -0.016 0.000 0.433 14 A N -0.386 122.421 122.820 -0.022 0.000 1.872 14 A HA -0.234 4.073 4.320 -0.022 0.000 0.214 14 A C 1.766 179.331 177.584 -0.031 0.000 1.187 14 A CA 2.743 54.766 52.037 -0.024 0.000 0.614 14 A CB 0.099 19.087 19.000 -0.021 0.000 0.826 14 A HN -0.356 7.652 8.150 -0.020 0.130 0.442 15 L N -2.765 118.437 121.223 -0.035 0.000 2.191 15 L HA -0.395 3.916 4.340 -0.049 0.000 0.212 15 L C 2.077 178.915 176.870 -0.053 0.000 1.103 15 L CA 2.096 56.908 54.840 -0.047 0.000 0.769 15 L CB -0.226 41.803 42.059 -0.049 0.000 0.908 15 L HN -0.270 7.941 8.230 -0.031 0.000 0.438 16 K N -2.845 117.529 120.400 -0.044 0.000 2.675 16 K HA -0.265 4.219 4.320 -0.048 -0.193 0.194 16 K C 0.150 176.722 176.600 -0.046 0.000 1.029 16 K CA 1.998 58.259 56.287 -0.043 0.000 0.980 16 K CB -0.884 31.596 32.500 -0.033 0.000 0.803 16 K HN -0.108 8.105 8.250 -0.037 0.015 0.493 17 N N -2.322 116.347 118.700 -0.051 0.000 2.591 17 N HA -0.037 4.674 4.740 -0.049 0.000 0.200 17 N C 0.395 175.858 175.510 -0.078 0.000 1.040 17 N CA 0.899 53.917 53.050 -0.054 0.000 0.911 17 N CB 1.429 39.890 38.487 -0.043 0.000 1.259 17 N HN -0.388 7.810 8.380 -0.054 0.150 0.438 18 V N 1.018 120.879 119.914 -0.088 0.000 3.139 18 V HA -0.237 3.801 4.120 -0.137 0.000 0.307 18 V C -1.386 174.609 176.094 -0.165 0.000 1.095 18 V CA 1.857 64.082 62.300 -0.125 0.000 1.160 18 V CB 0.640 32.402 31.823 -0.101 0.000 1.003 18 V HN -0.598 7.548 8.190 -0.074 0.000 0.489 19 I N 2.103 122.517 120.570 -0.259 0.000 2.608 19 I HA 0.122 4.320 4.170 -0.198 -0.146 0.295 19 I C -0.842 175.071 176.117 -0.340 0.000 1.049 19 I CA -2.532 58.596 61.300 -0.286 0.000 1.063 19 I CB 2.439 40.245 38.000 -0.324 0.000 1.248 19 I HN 0.270 8.282 8.210 -0.329 0.000 0.424 20 D N 6.916 127.188 120.400 -0.213 0.000 2.348 20 D HA 0.082 4.660 4.640 -0.104 0.000 0.259 20 D C 0.823 177.074 176.300 -0.083 0.000 1.296 20 D CA -0.738 53.181 54.000 -0.134 0.000 0.931 20 D CB -0.303 40.427 40.800 -0.116 0.000 1.067 20 D HN 0.257 8.522 8.370 -0.175 0.000 0.503 21 F N 4.528 124.472 119.950 -0.010 0.000 2.087 21 F HA -0.457 4.077 4.527 0.012 0.000 0.299 21 F C 0.943 176.759 175.800 0.026 0.000 1.100 21 F CA 3.861 61.866 58.000 0.008 0.000 1.226 21 F CB -0.172 38.833 39.000 0.007 0.000 0.983 21 F HN -0.323 7.940 8.300 -0.061 0.000 0.479 22 E N -2.490 117.839 120.200 0.216 0.000 2.333 22 E HA -0.186 4.261 4.350 0.163 0.000 0.198 22 E C 0.126 176.825 176.600 0.165 0.000 1.007 22 E CA 1.793 58.287 56.400 0.157 0.000 0.845 22 E CB -0.169 29.597 29.700 0.110 0.000 0.766 22 E HN -0.357 8.125 8.360 0.214 0.006 0.507 23 L N -2.922 118.372 121.223 0.119 0.000 2.586 23 L HA 0.125 4.636 4.340 0.285 0.000 0.204 23 L C 1.434 178.395 176.870 0.152 0.000 1.053 23 L CA 0.700 55.611 54.840 0.119 0.000 0.856 23 L CB 2.201 44.209 42.059 -0.085 0.000 1.192 23 L HN -0.255 7.842 8.230 0.078 0.181 0.484 24 G N -2.606 106.230 108.800 0.061 0.000 2.144 24 G HA2 -0.379 3.638 3.960 0.095 0.000 0.218 24 G HA3 -0.379 3.587 3.960 0.011 0.000 0.218 24 G C -1.377 173.519 174.900 -0.007 0.000 0.988 24 G CA 0.132 45.258 45.100 0.042 0.000 0.659 24 G HN 0.172 8.470 8.290 0.014 0.000 0.522 25 L N -1.323 119.872 121.223 -0.047 0.000 2.277 25 L HA 0.366 4.676 4.340 -0.051 0.000 0.254 25 L C -1.993 174.820 176.870 -0.096 0.000 1.044 25 L CA -2.276 52.526 54.840 -0.062 0.000 0.842 25 L CB 3.750 45.776 42.059 -0.055 0.000 1.422 25 L HN -0.886 7.307 8.230 -0.063 0.000 0.422 26 D N -2.082 118.266 120.400 -0.086 0.000 2.313 26 D HA 0.067 4.760 4.640 -0.117 -0.123 0.247 26 D C 1.096 177.337 176.300 -0.099 0.000 1.094 26 D CA -0.555 53.387 54.000 -0.096 0.000 0.925 26 D CB 1.820 42.574 40.800 -0.078 0.000 1.188 26 D HN 0.003 8.333 8.370 -0.067 0.000 0.430 27 V N -0.478 119.369 119.914 -0.112 0.000 2.324 27 V HA -0.360 3.666 4.120 -0.157 0.000 0.250 27 V C 0.772 176.811 176.094 -0.092 0.000 1.060 27 V CA 3.250 65.475 62.300 -0.125 0.000 1.042 27 V CB -0.421 31.324 31.823 -0.130 0.000 0.650 27 V HN 0.207 8.329 8.190 -0.113 0.000 0.450 28 V N -0.463 119.410 119.914 -0.069 0.000 2.407 28 V HA -0.427 3.664 4.120 -0.049 0.000 0.248 28 V C 2.287 178.360 176.094 -0.035 0.000 1.055 28 V CA 4.137 66.408 62.300 -0.048 0.000 1.049 28 V CB -0.755 31.043 31.823 -0.041 0.000 0.662 28 V HN 0.218 8.768 8.190 -0.070 -0.402 0.455 29 S N -0.720 114.957 115.700 -0.038 0.000 2.368 29 S HA -0.261 4.198 4.470 -0.018 0.000 0.224 29 S C 1.949 176.544 174.600 -0.008 0.000 1.029 29 S CA 3.388 61.573 58.200 -0.026 0.000 0.988 29 S CB -0.007 63.173 63.200 -0.033 0.000 0.838 29 S HN -0.594 7.824 8.310 -0.049 -0.137 0.462 30 L N -0.833 120.377 121.223 -0.021 0.000 2.275 30 L HA -0.232 4.158 4.340 0.084 0.000 0.215 30 L C -0.184 176.788 176.870 0.169 0.000 1.119 30 L CA 1.748 56.610 54.840 0.037 0.000 0.790 30 L CB 0.567 42.557 42.059 -0.115 0.000 0.919 30 L HN 0.041 8.157 8.230 -0.057 0.080 0.443 31 G N -3.133 105.707 108.800 0.068 0.000 2.370 31 G HA2 -0.389 3.635 3.960 0.106 0.000 0.295 31 G HA3 -0.389 3.574 3.960 0.004 0.000 0.295 31 G C -0.029 174.934 174.900 0.104 0.000 1.045 31 G CA 0.795 45.941 45.100 0.077 0.000 1.199 31 G HN -0.174 7.964 8.290 0.001 0.152 0.513 32 L N -0.278 120.880 121.223 -0.109 0.000 2.500 32 L HA 0.191 4.314 4.340 -0.360 0.000 0.219 32 L C 0.090 176.791 176.870 -0.281 0.000 1.057 32 L CA 0.822 55.483 54.840 -0.299 0.000 0.854 32 L CB 0.938 42.755 42.059 -0.403 0.000 1.078 32 L HN -0.791 7.371 8.230 -0.114 0.000 0.480 33 V N -2.464 117.356 119.914 -0.156 0.000 2.416 33 V HA -0.221 4.028 4.120 -0.044 -0.156 0.267 33 V C -0.100 175.969 176.094 -0.041 0.000 1.007 33 V CA -0.380 61.877 62.300 -0.072 0.000 1.102 33 V CB -2.071 29.727 31.823 -0.043 0.000 1.035 33 V HN -0.678 7.436 8.190 -0.127 0.000 0.473 34 Y N 7.933 128.237 120.300 0.007 0.000 2.133 34 Y HA -0.269 4.302 4.550 0.035 0.000 0.287 34 Y C 0.366 176.270 175.900 0.006 0.000 1.134 34 Y CA 3.644 61.755 58.100 0.018 0.000 1.133 34 Y CB 0.571 39.039 38.460 0.014 0.000 0.987 34 Y HN 0.469 8.853 8.280 0.173 0.000 0.502 35 D N -3.359 117.144 120.400 0.171 0.000 2.756 35 D HA 0.288 4.975 4.640 0.078 0.000 0.226 35 D C -2.063 174.268 176.300 0.051 0.000 1.186 35 D CA -0.758 53.295 54.000 0.089 0.000 0.845 35 D CB 3.390 44.231 40.800 0.068 0.000 1.610 35 D HN -0.689 7.787 8.370 0.176 0.000 0.465 36 I N 1.535 122.124 120.570 0.031 0.000 2.531 36 I HA 0.213 4.550 4.170 0.014 -0.159 0.283 36 I C -1.438 174.686 176.117 0.012 0.000 1.083 36 I CA -0.715 60.595 61.300 0.016 0.000 1.071 36 I CB 2.148 40.154 38.000 0.010 0.000 1.210 36 I HN 0.132 8.361 8.210 0.031 0.000 0.450 37 Q N 7.331 127.137 119.800 0.009 0.000 2.312 37 Q HA 0.394 4.737 4.340 0.006 0.000 0.263 37 Q C -1.831 174.170 176.000 0.003 0.000 0.995 37 Q CA -1.379 54.428 55.803 0.006 0.000 0.853 37 Q CB 3.195 31.936 28.738 0.005 0.000 1.300 37 Q HN 0.633 8.908 8.270 0.009 0.000 0.448 38 I N 2.863 123.434 120.570 0.002 0.000 2.517 38 I HA 0.457 4.844 4.170 -0.000 -0.217 0.280 38 I C -0.929 175.189 176.117 0.000 0.000 1.061 38 I CA -2.140 59.160 61.300 0.000 0.000 1.091 38 I CB 0.327 38.326 38.000 -0.001 0.000 1.205 38 I HN 0.238 8.449 8.210 0.002 0.000 0.459 39 D N 6.285 126.685 120.400 0.000 0.000 2.346 39 D HA -0.167 4.473 4.640 0.000 0.000 0.236 39 D C 0.904 177.204 176.300 -0.000 0.000 1.259 39 D CA 0.525 54.525 54.000 0.000 0.000 0.898 39 D CB 2.155 42.955 40.800 0.000 0.000 1.178 39 D HN -0.270 8.100 8.370 0.000 0.000 0.457 40 D N -0.354 120.046 120.400 -0.000 0.000 2.347 40 D HA -0.138 4.502 4.640 -0.001 0.000 0.213 40 D C 0.157 176.457 176.300 -0.000 0.000 0.985 40 D CA 1.732 55.732 54.000 -0.000 0.000 0.879 40 D CB 0.094 40.894 40.800 -0.000 0.000 0.919 40 D HN 0.241 8.611 8.370 -0.000 0.000 0.526 41 Q N -2.665 117.135 119.800 -0.000 0.000 2.282 41 Q HA -0.056 4.283 4.340 -0.000 0.000 0.205 41 Q C -0.432 175.568 176.000 -0.001 0.000 0.915 41 Q CA -0.769 55.034 55.803 -0.000 0.000 0.949 41 Q CB -1.471 27.267 28.738 -0.000 0.000 1.035 41 Q HN -0.111 8.105 8.270 -0.000 0.053 0.484 42 N N -3.042 115.657 118.700 -0.001 0.000 2.708 42 N HA -0.419 4.406 4.740 -0.001 -0.086 0.249 42 N C -1.549 173.960 175.510 -0.001 0.000 1.097 42 N CA 1.404 54.453 53.050 -0.001 0.000 0.710 42 N CB -1.754 36.732 38.487 -0.002 0.000 1.032 42 N HN -0.155 8.029 8.380 -0.001 0.195 0.551 43 N N -1.984 116.715 118.700 -0.001 0.000 2.434 43 N HA -0.230 4.808 4.740 -0.001 -0.299 0.273 43 N C -0.456 175.053 175.510 -0.001 0.000 1.210 43 N CA 0.113 53.163 53.050 -0.001 0.000 0.992 43 N CB 0.078 38.565 38.487 -0.000 0.000 1.355 43 N HN -0.435 7.914 8.380 -0.001 0.030 0.495 44 V N 5.908 125.821 119.914 -0.002 0.000 2.446 44 V HA -0.233 3.886 4.120 -0.003 0.000 0.276 44 V C -1.831 174.261 176.094 -0.003 0.000 1.030 44 V CA 1.355 63.653 62.300 -0.003 0.000 1.033 44 V CB -0.328 31.492 31.823 -0.005 0.000 0.993 44 V HN 0.068 8.256 8.190 -0.003 0.000 0.477 45 K N 9.016 129.415 120.400 -0.001 0.000 2.613 45 K HA 0.561 5.082 4.320 -0.002 -0.202 0.248 45 K C -2.352 174.250 176.600 0.002 0.000 0.959 45 K CA -0.972 55.315 56.287 -0.000 0.000 0.855 45 K CB 2.737 35.237 32.500 0.001 0.000 1.143 45 K HN 0.997 9.247 8.250 -0.000 0.000 0.437 46 V N 6.955 126.869 119.914 0.001 0.000 2.531 46 V HA 0.522 4.825 4.120 0.013 -0.175 0.301 46 V C -1.654 174.447 176.094 0.012 0.000 1.034 46 V CA -1.851 60.453 62.300 0.006 0.000 0.865 46 V CB 2.901 34.720 31.823 -0.006 0.000 0.995 46 V HN 0.458 8.647 8.190 -0.003 0.000 0.424 47 L N 7.707 128.952 121.223 0.036 0.000 2.433 47 L HA 0.072 4.432 4.340 0.034 0.000 0.284 47 L C -1.482 175.444 176.870 0.094 0.000 1.120 47 L CA 0.462 55.340 54.840 0.064 0.000 0.879 47 L CB -0.987 41.121 42.059 0.081 0.000 1.232 47 L HN 0.682 8.828 8.230 0.045 0.111 0.454 48 M N 4.668 124.286 119.600 0.031 0.000 2.852 48 M HA 0.557 5.218 4.480 0.003 -0.180 0.301 48 M C -1.496 174.771 176.300 -0.056 0.000 1.229 48 M CA -1.093 54.195 55.300 -0.020 0.000 0.832 48 M CB 4.238 36.786 32.600 -0.086 0.000 1.726 48 M HN 0.469 8.758 8.290 -0.001 0.000 0.497 49 T N -1.623 112.832 114.554 -0.164 0.000 2.637 49 T HA 0.160 4.240 4.350 -0.451 0.000 0.303 49 T C -2.012 172.451 174.700 -0.395 0.000 1.288 49 T CA -1.572 60.336 62.100 -0.319 0.000 1.040 49 T CB 1.104 69.877 68.868 -0.158 0.000 1.644 49 T HN -0.122 7.997 8.240 -0.202 0.000 0.480 50 M N -0.202 119.131 119.600 -0.446 0.000 2.777 50 M HA 0.298 4.536 4.480 -0.402 0.000 0.307 50 M C 0.450 176.533 176.300 -0.362 0.000 1.228 50 M CA -2.119 52.969 55.300 -0.353 0.000 0.871 50 M CB 2.358 34.867 32.600 -0.151 0.000 1.721 50 M HN 0.143 8.133 8.290 -0.500 0.000 0.487 51 T N 1.112 115.365 114.554 -0.501 0.000 2.665 51 T HA -0.267 3.806 4.350 -0.461 0.000 0.268 51 T C 0.141 174.876 174.700 0.058 0.000 1.035 51 T CA 2.782 64.661 62.100 -0.368 0.000 1.151 51 T CB 0.416 69.034 68.868 -0.417 0.000 0.862 51 T HN 0.486 8.406 8.240 -0.533 0.000 0.438 52 T N -4.098 110.508 114.554 0.087 0.000 2.889 52 T HA 0.455 4.936 4.350 0.218 0.000 0.315 52 T C -2.056 172.794 174.700 0.250 0.000 1.291 52 T CA -2.110 60.097 62.100 0.179 0.000 1.028 52 T CB 1.309 70.253 68.868 0.127 0.000 1.235 52 T HN -0.801 7.452 8.240 0.023 0.000 0.491 53 P HA 0.137 4.638 4.420 0.135 0.000 0.237 53 P C 0.057 177.356 177.300 -0.002 0.000 1.178 53 P CA 1.284 64.383 63.100 -0.002 0.000 0.766 53 P CB -0.202 31.276 31.700 -0.371 0.000 0.876 54 M N -6.818 112.805 119.600 0.039 0.000 2.618 54 M HA 0.030 4.513 4.480 0.005 0.000 0.240 54 M C -0.507 175.820 176.300 0.045 0.000 1.123 54 M CA 0.676 55.994 55.300 0.029 0.000 1.060 54 M CB -0.902 31.719 32.600 0.035 0.000 1.535 54 M HN -0.510 7.756 8.290 0.067 0.064 0.507 55 C N 3.789 123.130 119.300 0.067 0.000 2.634 55 C HA -0.073 4.422 4.460 0.059 0.000 0.417 55 C C 0.694 175.715 174.990 0.052 0.000 1.334 55 C CA 1.051 60.108 59.018 0.064 0.000 1.829 55 C CB -0.024 27.760 27.740 0.072 0.000 2.665 55 C HN -0.586 7.629 8.230 0.094 0.072 0.614 56 P HA -0.054 4.379 4.420 0.022 0.000 0.215 56 P C -0.413 176.895 177.300 0.014 0.000 1.160 56 P CA 1.838 64.954 63.100 0.027 0.000 0.869 56 P CB 0.272 31.986 31.700 0.025 0.000 0.782 57 L N -5.818 115.415 121.223 0.016 0.000 2.892 57 L HA 0.506 4.848 4.340 0.004 0.000 0.251 57 L C 0.240 177.137 176.870 0.045 0.000 1.339 57 L CA -2.154 52.690 54.840 0.007 0.000 0.900 57 L CB -2.742 39.290 42.059 -0.046 0.000 1.246 57 L HN -0.532 7.718 8.230 0.034 0.000 0.524 58 A N 3.691 126.543 122.820 0.054 0.000 1.884 58 A HA -0.406 3.960 4.320 0.076 0.000 0.219 58 A C 1.302 178.926 177.584 0.066 0.000 1.197 58 A CA 3.718 55.798 52.037 0.072 0.000 0.637 58 A CB -0.314 18.742 19.000 0.093 0.000 0.827 58 A HN -0.478 7.635 8.150 0.046 0.064 0.450 59 G N -3.734 105.097 108.800 0.053 0.000 2.470 59 G HA2 -0.288 3.693 3.960 0.036 0.000 0.220 59 G HA3 -0.288 3.702 3.960 0.049 0.000 0.220 59 G C 1.295 176.223 174.900 0.045 0.000 1.121 59 G CA 1.837 46.964 45.100 0.045 0.000 0.766 59 G HN 0.226 8.543 8.290 0.045 0.000 0.553 60 M N 1.757 121.389 119.600 0.053 0.000 2.248 60 M HA -0.070 4.446 4.480 0.060 0.000 0.265 60 M C 1.492 177.864 176.300 0.119 0.000 1.079 60 M CA 1.265 56.609 55.300 0.074 0.000 1.150 60 M CB 0.117 32.748 32.600 0.052 0.000 1.366 60 M HN -0.395 7.758 8.290 0.051 0.168 0.433 61 I N 1.334 121.987 120.570 0.138 0.000 2.127 61 I HA -0.592 3.675 4.170 0.162 0.000 0.241 61 I C 2.268 178.412 176.117 0.045 0.000 1.075 61 I CA 4.754 66.127 61.300 0.121 0.000 1.334 61 I CB -0.293 37.772 38.000 0.108 0.000 1.040 61 I HN -0.079 8.204 8.210 0.122 0.000 0.405 62 L N -3.203 118.040 121.223 0.034 0.000 2.131 62 L HA -0.405 3.927 4.340 -0.014 0.000 0.210 62 L C 2.246 179.123 176.870 0.013 0.000 1.092 62 L CA 3.014 57.860 54.840 0.010 0.000 0.759 62 L CB -0.711 41.359 42.059 0.018 0.000 0.903 62 L HN 0.600 8.859 8.230 0.048 0.000 0.435 63 S N -0.612 115.106 115.700 0.029 0.000 2.368 63 S HA -0.283 4.197 4.470 0.018 0.000 0.224 63 S C 2.086 176.699 174.600 0.022 0.000 1.029 63 S CA 3.287 61.503 58.200 0.026 0.000 0.988 63 S CB -0.522 62.699 63.200 0.034 0.000 0.838 63 S HN -0.526 7.679 8.310 0.043 0.131 0.462 64 D N 1.579 121.998 120.400 0.032 0.000 2.224 64 D HA -0.256 4.395 4.640 0.018 0.000 0.205 64 D C 1.457 177.749 176.300 -0.013 0.000 0.965 64 D CA 2.930 56.940 54.000 0.016 0.000 0.852 64 D CB -0.030 40.787 40.800 0.029 0.000 0.947 64 D HN -0.113 8.214 8.370 0.052 0.075 0.494 65 A N -0.413 122.395 122.820 -0.020 0.000 1.877 65 A HA -0.291 4.002 4.320 -0.046 0.000 0.216 65 A C 1.634 179.203 177.584 -0.025 0.000 1.186 65 A CA 3.299 55.315 52.037 -0.035 0.000 0.620 65 A CB -0.837 18.136 19.000 -0.045 0.000 0.822 65 A HN -0.029 8.035 8.150 -0.010 0.080 0.443 66 E N -1.361 118.830 120.200 -0.014 0.000 2.085 66 E HA -0.402 3.941 4.350 -0.012 0.000 0.194 66 E C 2.013 178.608 176.600 -0.008 0.000 0.994 66 E CA 3.205 59.599 56.400 -0.009 0.000 0.801 66 E CB -0.058 29.641 29.700 -0.002 0.000 0.743 66 E HN -0.482 7.872 8.360 -0.009 0.000 0.453 67 E N -0.636 119.561 120.200 -0.005 0.000 2.118 67 E HA -0.346 4.004 4.350 -0.001 0.000 0.195 67 E C 1.394 177.988 176.600 -0.010 0.000 0.992 67 E CA 2.731 59.128 56.400 -0.004 0.000 0.804 67 E CB -0.324 29.376 29.700 0.001 0.000 0.741 67 E HN -0.346 7.927 8.360 -0.002 0.086 0.458 68 A N -2.253 120.556 122.820 -0.018 0.000 1.854 68 A HA -0.216 4.092 4.320 -0.020 0.000 0.214 68 A C 2.361 179.935 177.584 -0.018 0.000 1.192 68 A CA 2.808 54.832 52.037 -0.022 0.000 0.611 68 A CB -0.130 18.850 19.000 -0.032 0.000 0.832 68 A HN -0.709 7.309 8.150 -0.021 0.120 0.442 69 I N -0.747 119.812 120.570 -0.019 0.000 2.163 69 I HA -0.583 3.577 4.170 -0.017 0.000 0.243 69 I C 1.993 178.103 176.117 -0.011 0.000 1.085 69 I CA 3.988 65.278 61.300 -0.016 0.000 1.347 69 I CB -0.003 37.986 38.000 -0.017 0.000 1.044 69 I HN -0.286 7.912 8.210 -0.021 0.000 0.408 70 K N -3.526 116.868 120.400 -0.009 0.000 2.442 70 K HA -0.204 4.113 4.320 -0.005 0.000 0.198 70 K C 0.797 177.394 176.600 -0.005 0.000 1.042 70 K CA 2.258 58.542 56.287 -0.006 0.000 0.958 70 K CB -0.488 32.010 32.500 -0.003 0.000 0.766 70 K HN 0.265 8.403 8.250 -0.009 0.106 0.474 71 K N -2.049 118.347 120.400 -0.007 0.000 2.432 71 K HA -0.065 4.252 4.320 -0.005 0.000 0.196 71 K C 1.021 177.617 176.600 -0.006 0.000 1.038 71 K CA 1.290 57.573 56.287 -0.006 0.000 0.986 71 K CB 0.360 32.856 32.500 -0.008 0.000 0.782 71 K HN -0.443 7.639 8.250 -0.009 0.163 0.485 72 I N 2.370 122.936 120.570 -0.007 0.000 2.330 72 I HA -0.091 4.075 4.170 -0.007 0.000 0.280 72 I C -0.953 175.161 176.117 -0.005 0.000 1.069 72 I CA -0.717 60.579 61.300 -0.007 0.000 1.873 72 I CB -2.293 35.702 38.000 -0.008 0.000 1.476 72 I HN -0.636 7.512 8.210 -0.008 0.058 0.813 73 E N -0.184 120.013 120.200 -0.004 0.000 2.116 73 E HA -0.454 3.894 4.350 -0.003 0.000 0.209 73 E C -1.101 175.498 176.600 -0.003 0.000 1.364 73 E CA 1.357 57.755 56.400 -0.003 0.000 0.708 73 E CB -1.938 27.760 29.700 -0.003 0.000 1.090 73 E HN 0.456 8.713 8.360 -0.005 0.100 0.340 74 G N -4.416 104.383 108.800 -0.003 0.000 3.847 74 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.189 74 G HA3 -0.172 3.786 3.960 -0.002 0.000 0.189 74 G C -0.254 174.645 174.900 -0.002 0.000 0.907 74 G CA -0.144 44.954 45.100 -0.003 0.000 0.893 74 G HN -0.782 7.454 8.290 -0.003 0.052 0.379 75 V N 5.941 125.853 119.914 -0.003 0.000 2.188 75 V HA -0.355 3.920 4.120 -0.003 -0.157 0.222 75 V C 0.090 176.183 176.094 -0.002 0.000 1.613 75 V CA 0.543 62.841 62.300 -0.003 0.000 1.588 75 V CB -1.829 29.991 31.823 -0.005 0.000 1.521 75 V HN -0.028 8.049 8.190 -0.004 0.111 0.487 76 N N 5.360 124.059 118.700 -0.002 0.000 2.073 76 N HA -0.316 4.423 4.740 -0.001 0.000 0.199 76 N C -0.563 174.947 175.510 -0.001 0.000 1.023 76 N CA 2.198 55.248 53.050 -0.001 0.000 0.880 76 N CB 0.569 39.055 38.487 -0.001 0.000 1.052 76 N HN 0.094 8.445 8.380 -0.002 0.028 0.449 77 N N -5.445 113.254 118.700 -0.001 0.000 2.732 77 N HA 0.067 4.807 4.740 -0.000 0.000 0.259 77 N C -2.751 172.758 175.510 -0.002 0.000 1.402 77 N CA -0.817 52.233 53.050 -0.001 0.000 0.829 77 N CB 2.564 41.051 38.487 0.000 0.000 1.495 77 N HN -0.658 7.721 8.380 -0.001 0.000 0.511 78 V N -0.516 119.397 119.914 -0.001 0.000 2.454 78 V HA 0.192 4.310 4.120 -0.004 0.000 0.267 78 V C -0.568 175.524 176.094 -0.003 0.000 0.993 78 V CA -0.075 62.223 62.300 -0.003 0.000 0.836 78 V CB 0.725 32.547 31.823 -0.003 0.000 1.055 78 V HN 0.428 8.618 8.190 -0.000 0.000 0.452 79 E N 8.463 128.661 120.200 -0.003 0.000 2.280 79 E HA 0.174 4.524 4.350 -0.000 0.000 0.279 79 E C -1.344 175.253 176.600 -0.005 0.000 1.325 79 E CA -1.640 54.759 56.400 -0.002 0.000 1.486 79 E CB -0.821 28.879 29.700 -0.001 0.000 1.466 79 E HN 0.600 8.958 8.360 -0.003 0.000 0.473 80 V N 3.244 123.153 119.914 -0.008 0.000 2.381 80 V HA -0.126 3.984 4.120 -0.016 0.000 0.257 80 V C -0.155 175.930 176.094 -0.016 0.000 1.057 80 V CA 0.427 62.718 62.300 -0.015 0.000 1.013 80 V CB -0.657 31.154 31.823 -0.020 0.000 1.069 80 V HN -0.513 7.627 8.190 -0.006 0.047 0.484 81 E N 9.445 129.636 120.200 -0.015 0.000 2.338 81 E HA 0.051 4.395 4.350 -0.009 0.000 0.272 81 E C -1.611 174.963 176.600 -0.043 0.000 1.029 81 E CA -0.085 56.305 56.400 -0.016 0.000 0.872 81 E CB 1.979 31.675 29.700 -0.007 0.000 1.015 81 E HN 0.408 8.760 8.360 -0.012 0.000 0.417 82 L N 7.695 128.883 121.223 -0.057 0.000 2.495 82 L HA 0.411 4.763 4.340 -0.206 -0.135 0.248 82 L C -1.034 175.744 176.870 -0.154 0.000 1.229 82 L CA -0.793 53.955 54.840 -0.154 0.000 0.942 82 L CB 0.815 42.800 42.059 -0.123 0.000 1.242 82 L HN 0.367 8.584 8.230 -0.023 0.000 0.484 83 T N 7.523 122.004 114.554 -0.121 0.000 2.775 83 T HA 0.024 4.379 4.350 0.009 0.000 0.287 83 T C -0.787 173.897 174.700 -0.026 0.000 0.909 83 T CA 1.141 63.218 62.100 -0.037 0.000 1.081 83 T CB -0.243 68.611 68.868 -0.024 0.000 0.891 83 T HN 0.580 8.756 8.240 -0.108 0.000 0.544 84 F N 6.966 126.938 119.950 0.036 0.000 2.668 84 F HA 0.249 4.808 4.527 0.052 0.000 0.297 84 F C -0.866 174.959 175.800 0.042 0.000 1.124 84 F CA -0.171 57.853 58.000 0.040 0.000 1.353 84 F CB 0.624 39.639 39.000 0.026 0.000 0.992 84 F HN 0.114 8.539 8.300 0.207 0.000 0.524 85 D N -0.186 120.342 120.400 0.213 0.000 2.840 85 D HA 0.187 4.917 4.640 0.149 0.000 0.277 85 D C -1.153 175.224 176.300 0.129 0.000 1.066 85 D CA 0.171 54.257 54.000 0.143 0.000 0.979 85 D CB -0.571 40.278 40.800 0.082 0.000 1.157 85 D HN -0.077 8.295 8.370 0.149 0.087 0.466 86 P HA 0.191 4.657 4.420 0.076 0.000 0.272 86 P C -2.329 175.082 177.300 0.186 0.000 1.230 86 P CA -1.303 61.860 63.100 0.104 0.000 0.788 86 P CB -0.178 31.543 31.700 0.035 0.000 0.949 87 P HA 0.096 4.654 4.420 0.230 0.000 0.276 87 P C -0.327 177.147 177.300 0.291 0.000 1.235 87 P CA -0.506 62.717 63.100 0.205 0.000 0.772 87 P CB 0.863 32.637 31.700 0.124 0.000 0.871 88 W N 6.616 127.985 121.300 0.115 0.000 2.257 88 W HA -0.177 4.580 4.660 0.162 0.000 0.308 88 W C -0.939 175.599 176.519 0.032 0.000 1.066 88 W CA 1.258 58.645 57.345 0.070 0.000 1.195 88 W CB 0.036 29.482 29.460 -0.023 0.000 1.215 88 W HN 0.105 8.557 8.180 0.452 0.000 0.460 89 T N -2.002 112.003 114.554 -0.915 0.000 3.814 89 T HA -0.037 4.014 4.350 -0.498 0.000 0.398 89 T C -1.777 171.930 174.700 -1.654 0.000 0.937 89 T CA -0.470 61.088 62.100 -0.902 0.000 1.017 89 T CB 0.158 68.694 68.868 -0.554 0.000 1.297 89 T HN -0.535 6.996 8.240 -1.181 0.000 0.431 90 P HA -0.166 3.365 4.420 -1.481 0.000 0.222 90 P C 0.744 177.708 177.300 -0.560 0.000 1.147 90 P CA 1.757 64.328 63.100 -0.882 0.000 0.790 90 P CB 0.310 31.872 31.700 -0.231 0.000 0.780 91 E N -2.483 117.443 120.200 -0.457 0.000 2.409 91 E HA -0.229 4.014 4.350 -0.177 0.000 0.198 91 E C 1.680 178.131 176.600 -0.248 0.000 1.024 91 E CA 2.094 58.334 56.400 -0.266 0.000 0.861 91 E CB -1.215 28.365 29.700 -0.200 0.000 0.788 91 E HN 0.499 8.528 8.360 -0.487 0.039 0.521 92 R N -1.987 118.289 120.500 -0.373 0.000 2.189 92 R HA -0.260 3.991 4.340 -0.149 0.000 0.223 92 R C 0.917 177.205 176.300 -0.020 0.000 1.092 92 R CA 1.132 57.126 56.100 -0.176 0.000 0.989 92 R CB -0.184 30.029 30.300 -0.144 0.000 0.876 92 R HN -0.397 7.383 8.270 -0.709 0.064 0.457 93 M N -0.845 118.760 119.600 0.009 0.000 2.131 93 M HA -0.085 4.610 4.480 0.039 -0.191 0.283 93 M C 0.288 176.577 176.300 -0.018 0.000 1.225 93 M CA 0.961 56.269 55.300 0.014 0.000 1.153 93 M CB 0.515 33.103 32.600 -0.019 0.000 1.380 93 M HN -0.930 7.300 8.290 -0.045 0.033 0.458 94 S N 0.399 116.092 115.700 -0.012 0.000 2.566 94 S HA -0.080 4.386 4.470 -0.008 0.000 0.280 94 S C -0.290 174.309 174.600 -0.001 0.000 1.343 94 S CA -0.103 58.094 58.200 -0.005 0.000 1.036 94 S CB -0.488 62.715 63.200 0.004 0.000 0.866 94 S HN 0.195 8.497 8.310 -0.014 0.000 0.526 95 P HA -0.213 4.205 4.420 -0.002 0.000 0.218 95 P C 1.313 178.626 177.300 0.021 0.000 1.149 95 P CA 2.614 65.717 63.100 0.004 0.000 0.817 95 P CB 0.130 31.830 31.700 0.000 0.000 0.785 96 E N -0.904 119.312 120.200 0.027 0.000 2.106 96 E HA -0.139 4.234 4.350 0.039 0.000 0.192 96 E C 2.521 179.166 176.600 0.075 0.000 0.984 96 E CA 2.480 58.906 56.400 0.043 0.000 0.806 96 E CB -0.593 29.129 29.700 0.037 0.000 0.750 96 E HN 0.465 8.827 8.360 0.021 0.010 0.458 97 L N -1.648 119.622 121.223 0.078 0.000 2.141 97 L HA -0.325 4.147 4.340 0.220 0.000 0.209 97 L C 2.338 179.303 176.870 0.158 0.000 1.094 97 L CA 2.646 57.567 54.840 0.135 0.000 0.763 97 L CB -0.473 41.608 42.059 0.036 0.000 0.908 97 L HN -0.153 8.018 8.230 0.047 0.087 0.437 98 R N -0.636 119.911 120.500 0.078 0.000 2.070 98 R HA -0.428 3.960 4.340 0.079 0.000 0.232 98 R C 2.734 179.094 176.300 0.101 0.000 1.138 98 R CA 4.355 60.498 56.100 0.071 0.000 0.936 98 R CB -0.312 29.999 30.300 0.018 0.000 0.839 98 R HN 0.037 8.242 8.270 0.046 0.093 0.429 99 E N -1.172 119.074 120.200 0.076 0.000 2.085 99 E HA -0.345 4.037 4.350 0.053 0.000 0.194 99 E C 2.184 178.834 176.600 0.083 0.000 0.994 99 E CA 2.764 59.202 56.400 0.064 0.000 0.801 99 E CB -0.271 29.455 29.700 0.043 0.000 0.743 99 E HN -0.547 7.849 8.360 0.060 0.000 0.453 100 K N -0.458 120.014 120.400 0.121 0.000 1.969 100 K HA -0.265 4.086 4.320 0.052 0.000 0.216 100 K C 1.778 178.437 176.600 0.098 0.000 1.048 100 K CA 2.977 59.333 56.287 0.116 0.000 0.948 100 K CB 0.003 32.614 32.500 0.184 0.000 0.726 100 K HN -0.333 7.994 8.250 0.128 0.000 0.442 101 F N -2.483 117.483 119.950 0.027 0.000 2.102 101 F HA -0.219 4.328 4.527 0.034 0.000 0.298 101 F C 1.078 176.895 175.800 0.028 0.000 1.105 101 F CA 2.134 60.154 58.000 0.034 0.000 1.239 101 F CB 0.701 39.732 39.000 0.051 0.000 0.991 101 F HN 0.052 8.565 8.300 0.538 0.110 0.474 102 G N -2.706 106.203 108.800 0.182 0.000 2.321 102 G HA2 -0.235 3.770 3.960 0.076 0.000 0.177 102 G HA3 -0.235 3.766 3.960 0.069 0.000 0.177 102 G C -1.737 173.216 174.900 0.087 0.000 1.072 102 G CA -0.245 44.913 45.100 0.098 0.000 0.768 102 G HN -0.215 8.203 8.290 0.214 0.000 0.481 103 V N 0.000 119.965 119.914 0.085 0.000 2.409 103 V HA 0.000 4.136 4.120 0.027 0.000 0.244 103 V CA 0.000 62.323 62.300 0.039 0.000 1.235 103 V CB 0.000 31.839 31.823 0.027 0.000 1.184 103 V HN 0.000 8.131 8.190 0.098 0.118 0.556