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 2k5p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLTVNGKPS TVDGAESLNV TELLSALKVA QAEYVTVELN GEVLEREAFD DATA SEQUENCE ATTVKDGDAV EFLYFMGGGK LEHHHHHH 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 4.483 4.480 0.005 0.000 0.000 1 M C 0.000 176.304 176.300 0.006 0.000 0.000 1 M CA 0.000 55.303 55.300 0.005 0.000 0.000 1 M CB 0.000 32.604 32.600 0.007 0.000 0.000 2 N N 2.517 121.221 118.700 0.008 0.000 2.497 2 N HA 0.147 5.008 4.740 0.007 -0.116 0.271 2 N C -1.178 174.340 175.510 0.013 0.000 1.142 2 N CA 1.100 54.156 53.050 0.009 0.000 0.965 2 N CB 1.225 39.718 38.487 0.009 0.000 1.077 2 N HN 0.383 9.147 8.380 0.008 -0.380 0.462 3 L N 3.972 125.204 121.223 0.015 0.000 2.482 3 L HA 0.506 5.078 4.340 0.024 -0.217 0.269 3 L C -0.358 176.527 176.870 0.025 0.000 0.967 3 L CA -0.898 53.956 54.840 0.022 0.000 0.851 3 L CB 3.436 45.509 42.059 0.023 0.000 1.242 3 L HN 0.734 8.861 8.230 0.012 0.110 0.404 4 T N 7.342 121.914 114.554 0.030 0.000 2.848 4 T HA 0.015 4.673 4.350 0.029 -0.290 0.283 4 T C -0.223 174.506 174.700 0.048 0.000 0.919 4 T CA 1.048 63.169 62.100 0.034 0.000 1.071 4 T CB 0.003 68.889 68.868 0.032 0.000 0.912 4 T HN 0.639 8.897 8.240 0.029 0.000 0.570 5 V N 8.819 128.763 119.914 0.050 0.000 2.353 5 V HA 0.053 4.502 4.120 0.089 -0.275 0.264 5 V C -0.049 176.096 176.094 0.084 0.000 1.049 5 V CA -0.698 61.646 62.300 0.073 0.000 0.896 5 V CB -0.230 31.630 31.823 0.062 0.000 1.025 5 V HN -0.121 8.092 8.190 0.039 0.000 0.475 6 N N 8.682 127.441 118.700 0.099 0.000 2.735 6 N HA -0.371 4.428 4.740 0.098 0.000 0.248 6 N C -0.011 175.543 175.510 0.073 0.000 1.083 6 N CA 0.928 54.038 53.050 0.100 0.000 0.703 6 N CB -1.500 37.068 38.487 0.135 0.000 1.005 6 N HN 0.717 9.158 8.380 0.102 0.000 0.550 7 G N -5.735 103.099 108.800 0.057 0.000 2.176 7 G HA2 -0.440 3.542 3.960 0.038 0.000 0.253 7 G HA3 -0.440 3.546 3.960 0.043 0.000 0.253 7 G C -0.881 174.040 174.900 0.036 0.000 0.979 7 G CA -0.077 45.048 45.100 0.043 0.000 0.641 7 G HN 0.253 8.564 8.290 0.058 0.014 0.530 8 K N 1.826 122.249 120.400 0.038 0.000 2.267 8 K HA 0.331 4.665 4.320 0.024 0.000 0.282 8 K C -1.793 174.821 176.600 0.023 0.000 1.078 8 K CA -2.821 53.482 56.287 0.028 0.000 0.903 8 K CB 0.270 32.787 32.500 0.027 0.000 1.111 8 K HN -0.341 7.735 8.250 0.047 0.202 0.475 9 P HA 0.030 4.460 4.420 0.017 0.000 0.235 9 P C -0.995 176.311 177.300 0.011 0.000 1.765 9 P CA -0.201 62.908 63.100 0.015 0.000 1.034 9 P CB -1.424 30.284 31.700 0.013 0.000 1.984 10 S N 1.190 116.897 115.700 0.011 0.000 2.758 10 S HA 0.195 4.668 4.470 0.004 0.000 0.292 10 S C -1.637 172.966 174.600 0.005 0.000 1.131 10 S CA -1.182 57.021 58.200 0.006 0.000 0.997 10 S CB 1.215 64.416 63.200 0.002 0.000 1.111 10 S HN 0.269 8.537 8.310 0.015 0.051 0.552 11 T N 1.747 116.301 114.554 0.001 0.000 3.032 11 T HA 0.261 4.730 4.350 0.003 -0.118 0.312 11 T C -0.930 173.767 174.700 -0.004 0.000 1.078 11 T CA -0.573 61.527 62.100 0.000 0.000 1.028 11 T CB 1.801 70.669 68.868 0.001 0.000 1.091 11 T HN 0.002 8.240 8.240 -0.002 0.000 0.457 12 V N 4.110 124.022 119.914 -0.005 0.000 2.408 12 V HA 0.271 4.383 4.120 -0.013 0.000 0.267 12 V C -0.612 175.478 176.094 -0.007 0.000 1.047 12 V CA -1.361 60.933 62.300 -0.009 0.000 0.937 12 V CB 0.152 31.968 31.823 -0.011 0.000 0.999 12 V HN 0.237 8.426 8.190 -0.002 0.000 0.472 13 D N 8.436 128.831 120.400 -0.008 0.000 2.554 13 D HA -0.178 4.459 4.640 -0.005 0.000 0.251 13 D C 0.978 177.275 176.300 -0.005 0.000 1.213 13 D CA 1.362 55.358 54.000 -0.006 0.000 0.900 13 D CB 0.596 41.392 40.800 -0.008 0.000 1.135 13 D HN 0.197 8.561 8.370 -0.011 0.000 0.522 14 G N 6.033 114.831 108.800 -0.003 0.000 2.687 14 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.303 14 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.303 14 G C -1.170 173.729 174.900 -0.001 0.000 1.209 14 G CA 0.008 45.107 45.100 -0.001 0.000 0.968 14 G HN 0.517 8.806 8.290 -0.002 0.000 0.549 15 A N 1.588 124.407 122.820 -0.001 0.000 1.758 15 A HA -0.280 4.039 4.320 -0.001 0.000 0.226 15 A C -1.055 176.531 177.584 0.003 0.000 1.327 15 A CA 0.206 52.243 52.037 0.000 0.000 0.681 15 A CB -0.634 18.365 19.000 -0.000 0.000 1.173 15 A HN 0.076 8.225 8.150 -0.002 0.000 0.234 16 E N 5.699 125.901 120.200 0.003 0.000 1.775 16 E HA -0.105 4.248 4.350 0.005 0.000 0.266 16 E C -0.765 175.840 176.600 0.007 0.000 1.191 16 E CA -0.307 56.095 56.400 0.005 0.000 1.048 16 E CB -0.740 28.962 29.700 0.004 0.000 1.081 16 E HN 0.152 8.514 8.360 0.002 0.000 0.434 17 S N 1.346 117.051 115.700 0.009 0.000 3.098 17 S HA -0.414 4.064 4.470 0.013 0.000 0.805 17 S C -1.366 173.243 174.600 0.015 0.000 0.883 17 S CA 1.265 59.472 58.200 0.012 0.000 1.384 17 S CB -0.536 62.671 63.200 0.012 0.000 1.040 17 S HN -0.125 8.157 8.310 0.008 0.033 0.525 18 L N 4.380 125.614 121.223 0.019 0.000 2.410 18 L HA 0.319 4.672 4.340 0.022 0.000 0.270 18 L C -0.934 175.957 176.870 0.035 0.000 0.983 18 L CA -1.248 53.606 54.840 0.024 0.000 0.822 18 L CB 3.110 45.180 42.059 0.019 0.000 1.285 18 L HN -0.248 7.994 8.230 0.020 0.000 0.409 19 N N 2.896 121.622 118.700 0.043 0.000 2.379 19 N HA 0.038 4.982 4.740 0.056 -0.171 0.260 19 N C 1.209 176.771 175.510 0.086 0.000 1.254 19 N CA -0.925 52.162 53.050 0.061 0.000 0.958 19 N CB 0.635 39.160 38.487 0.063 0.000 1.208 19 N HN 0.224 8.626 8.380 0.038 0.000 0.532 20 V N -0.951 119.039 119.914 0.126 0.000 2.392 20 V HA -0.351 3.863 4.120 0.157 0.000 0.249 20 V C 2.040 178.238 176.094 0.174 0.000 1.059 20 V CA 3.996 66.409 62.300 0.188 0.000 1.051 20 V CB -1.244 30.756 31.823 0.294 0.000 0.658 20 V HN 0.140 8.401 8.190 0.119 0.000 0.455 21 T N 1.586 116.236 114.554 0.161 0.000 2.684 21 T HA -0.416 3.941 4.350 0.012 0.000 0.267 21 T C 1.709 176.430 174.700 0.035 0.000 1.036 21 T CA 5.383 67.528 62.100 0.074 0.000 1.148 21 T CB -0.531 68.385 68.868 0.080 0.000 0.863 21 T HN -0.273 8.075 8.240 0.187 0.004 0.436 22 E N 1.989 122.214 120.200 0.042 0.000 2.204 22 E HA -0.139 4.216 4.350 0.010 0.000 0.194 22 E C 2.537 179.145 176.600 0.013 0.000 0.989 22 E CA 2.325 58.738 56.400 0.021 0.000 0.824 22 E CB -0.362 29.351 29.700 0.021 0.000 0.756 22 E HN -0.501 8.095 8.360 0.057 -0.202 0.477 23 L N -0.536 120.708 121.223 0.035 0.000 2.093 23 L HA -0.297 4.043 4.340 -0.000 0.000 0.208 23 L C 2.199 179.071 176.870 0.003 0.000 1.085 23 L CA 3.057 57.913 54.840 0.026 0.000 0.755 23 L CB -0.393 41.709 42.059 0.072 0.000 0.904 23 L HN 0.055 8.215 8.230 0.058 0.106 0.435 24 L N -2.073 119.174 121.223 0.040 0.000 2.083 24 L HA -0.463 3.957 4.340 0.134 0.000 0.209 24 L C 2.119 178.977 176.870 -0.020 0.000 1.083 24 L CA 3.461 58.332 54.840 0.050 0.000 0.752 24 L CB -0.754 41.307 42.059 0.003 0.000 0.899 24 L HN 0.229 8.409 8.230 0.053 0.082 0.433 25 S N -1.767 113.916 115.700 -0.027 0.000 2.395 25 S HA -0.228 4.222 4.470 -0.033 0.000 0.225 25 S C 1.900 176.465 174.600 -0.058 0.000 1.027 25 S CA 2.565 60.744 58.200 -0.036 0.000 0.965 25 S CB 0.035 63.222 63.200 -0.022 0.000 0.812 25 S HN -0.374 7.844 8.310 -0.014 0.083 0.482 26 A N 1.847 124.629 122.820 -0.062 0.000 1.883 26 A HA -0.223 4.062 4.320 -0.059 0.000 0.217 26 A C 1.763 179.271 177.584 -0.128 0.000 1.186 26 A CA 2.485 54.477 52.037 -0.075 0.000 0.624 26 A CB -0.015 18.951 19.000 -0.058 0.000 0.822 26 A HN 0.018 8.029 8.150 -0.045 0.112 0.444 27 L N -5.222 115.874 121.223 -0.211 0.000 2.418 27 L HA -0.074 4.096 4.340 -0.284 0.000 0.218 27 L C -0.521 176.162 176.870 -0.311 0.000 1.125 27 L CA 0.145 54.766 54.840 -0.365 0.000 0.835 27 L CB 0.589 42.196 42.059 -0.754 0.000 0.953 27 L HN -0.427 7.685 8.230 -0.196 0.000 0.454 28 K N -1.801 118.486 120.400 -0.187 0.000 5.422 28 K HA -0.331 4.036 4.320 -0.055 -0.080 0.441 28 K C -1.319 175.264 176.600 -0.027 0.000 1.132 28 K CA 0.120 56.354 56.287 -0.088 0.000 1.304 28 K CB -1.866 30.591 32.500 -0.071 0.000 1.710 28 K HN -0.334 7.588 8.250 -0.165 0.229 0.405 29 V N 1.249 121.199 119.914 0.059 0.000 2.567 29 V HA 0.106 4.360 4.120 0.224 0.000 0.289 29 V C -0.924 175.215 176.094 0.076 0.000 1.049 29 V CA -1.280 61.125 62.300 0.175 0.000 0.969 29 V CB 1.484 33.495 31.823 0.313 0.000 0.995 29 V HN -0.015 8.197 8.190 0.037 0.000 0.471 30 A N 7.824 130.680 122.820 0.061 0.000 1.903 30 A HA 0.052 4.386 4.320 0.024 0.000 0.213 30 A C 0.772 178.384 177.584 0.046 0.000 1.185 30 A CA 1.541 53.597 52.037 0.032 0.000 0.628 30 A CB 0.108 19.115 19.000 0.012 0.000 0.830 30 A HN 0.139 8.333 8.150 0.074 0.000 0.446 31 Q N -0.535 119.300 119.800 0.058 0.000 2.844 31 Q HA 0.048 4.498 4.340 0.184 0.000 0.235 31 Q C 0.047 176.119 176.000 0.120 0.000 1.336 31 Q CA -1.046 54.843 55.803 0.144 0.000 1.026 31 Q CB -2.281 26.546 28.738 0.148 0.000 1.513 31 Q HN 0.238 8.528 8.270 0.034 0.000 0.577 32 A N 2.833 125.684 122.820 0.052 0.000 2.067 32 A HA -0.182 4.089 4.320 -0.083 0.000 0.219 32 A C -0.075 177.440 177.584 -0.114 0.000 1.158 32 A CA 2.600 54.607 52.037 -0.050 0.000 0.661 32 A CB -0.244 18.727 19.000 -0.049 0.000 0.801 32 A HN -0.273 7.881 8.150 0.063 0.034 0.452 33 E N -5.057 115.076 120.200 -0.112 0.000 2.474 33 E HA -0.064 4.154 4.350 -0.220 0.000 0.194 33 E C -0.047 176.254 176.600 -0.498 0.000 1.041 33 E CA 0.270 56.464 56.400 -0.344 0.000 0.874 33 E CB -0.015 29.366 29.700 -0.532 0.000 0.914 33 E HN 0.538 8.862 8.360 0.003 0.038 0.498 34 Y N -4.305 116.017 120.300 0.036 0.000 2.563 34 Y HA 0.127 4.742 4.550 0.109 0.000 0.250 34 Y C -0.103 175.890 175.900 0.154 0.000 1.126 34 Y CA -0.721 57.434 58.100 0.092 0.000 1.231 34 Y CB 1.155 39.660 38.460 0.075 0.000 1.288 34 Y HN -0.763 7.414 8.280 0.124 0.178 0.537 35 V N 2.637 122.654 119.914 0.172 0.000 2.585 35 V HA -0.082 4.171 4.120 0.221 0.000 0.296 35 V C -0.943 175.281 176.094 0.217 0.000 1.035 35 V CA 0.319 62.705 62.300 0.143 0.000 1.084 35 V CB 0.859 32.649 31.823 -0.056 0.000 0.953 35 V HN -0.707 7.517 8.190 0.056 0.000 0.483 36 T N 11.184 125.908 114.554 0.283 0.000 2.788 36 T HA 0.192 4.638 4.350 0.159 0.000 0.296 36 T C -1.495 173.222 174.700 0.028 0.000 1.009 36 T CA -0.486 61.660 62.100 0.077 0.000 0.949 36 T CB 0.281 68.953 68.868 -0.327 0.000 0.946 36 T HN 0.055 8.632 8.240 0.562 0.000 0.453 37 V N 2.049 122.034 119.914 0.118 0.000 3.078 37 V HA 0.715 4.912 4.120 0.024 -0.062 0.311 37 V C -2.141 174.018 176.094 0.107 0.000 1.138 37 V CA -3.477 58.884 62.300 0.102 0.000 1.007 37 V CB 3.651 35.585 31.823 0.184 0.000 1.045 37 V HN 0.208 8.541 8.190 0.238 0.000 0.432 38 E N -0.674 119.575 120.200 0.081 0.000 2.410 38 E HA 0.630 5.078 4.350 0.045 -0.070 0.269 38 E C -2.248 174.395 176.600 0.072 0.000 0.937 38 E CA -2.531 53.902 56.400 0.055 0.000 0.793 38 E CB 4.065 33.775 29.700 0.017 0.000 1.314 38 E HN -0.026 8.384 8.360 0.084 0.000 0.447 39 L N -5.256 115.997 121.223 0.049 0.000 2.406 39 L HA 0.783 5.313 4.340 0.063 -0.152 0.272 39 L C 0.136 177.025 176.870 0.031 0.000 0.980 39 L CA -0.869 54.001 54.840 0.050 0.000 0.831 39 L CB 2.109 44.200 42.059 0.053 0.000 1.253 39 L HN 0.492 8.638 8.230 0.029 0.101 0.406 40 N N 2.826 121.546 118.700 0.033 0.000 2.713 40 N HA -0.485 4.270 4.740 0.025 0.000 0.251 40 N C -0.140 175.379 175.510 0.015 0.000 1.117 40 N CA 1.685 54.749 53.050 0.023 0.000 0.770 40 N CB -1.014 37.484 38.487 0.018 0.000 1.137 40 N HN 0.891 9.296 8.380 0.042 0.000 0.566 41 G N -3.535 105.274 108.800 0.015 0.000 2.424 41 G HA2 -0.438 3.525 3.960 0.006 0.000 0.207 41 G HA3 -0.438 3.523 3.960 0.003 0.000 0.207 41 G C -1.041 173.857 174.900 -0.004 0.000 1.061 41 G CA -0.140 44.963 45.100 0.005 0.000 0.657 41 G HN -0.278 8.059 8.290 0.023 -0.034 0.508 42 E N 3.212 123.409 120.200 -0.005 0.000 2.351 42 E HA -0.004 4.333 4.350 -0.022 0.000 0.266 42 E C -0.473 176.115 176.600 -0.021 0.000 1.031 42 E CA -0.471 55.919 56.400 -0.016 0.000 0.911 42 E CB 0.567 30.257 29.700 -0.017 0.000 0.986 42 E HN -0.506 7.787 8.360 0.001 0.067 0.446 43 V N 6.195 126.088 119.914 -0.035 0.000 2.649 43 V HA -0.004 4.217 4.120 -0.020 -0.112 0.292 43 V C -0.999 175.045 176.094 -0.083 0.000 1.055 43 V CA -0.348 61.926 62.300 -0.043 0.000 1.023 43 V CB 1.072 32.864 31.823 -0.052 0.000 0.992 43 V HN 0.212 8.379 8.190 -0.038 0.000 0.480 44 L N 7.064 128.219 121.223 -0.112 0.000 2.312 44 L HA 0.173 4.363 4.340 -0.249 0.000 0.281 44 L C -0.147 176.480 176.870 -0.406 0.000 1.070 44 L CA -1.554 53.108 54.840 -0.297 0.000 0.805 44 L CB -0.745 41.051 42.059 -0.439 0.000 1.174 44 L HN -0.041 8.162 8.230 -0.044 0.000 0.434 45 E N 2.199 122.153 120.200 -0.411 0.000 2.371 45 E HA 0.040 4.269 4.350 -0.202 0.000 0.257 45 E C 1.245 177.565 176.600 -0.467 0.000 1.134 45 E CA -1.166 55.044 56.400 -0.316 0.000 0.919 45 E CB 1.633 31.218 29.700 -0.192 0.000 1.025 45 E HN 0.094 8.242 8.360 -0.354 0.000 0.438 46 R N 2.010 122.426 120.500 -0.140 0.000 2.226 46 R HA -0.325 4.265 4.340 0.416 0.000 0.246 46 R C -0.457 175.893 176.300 0.083 0.000 1.161 46 R CA 2.723 58.879 56.100 0.093 0.000 0.997 46 R CB -0.140 30.198 30.300 0.063 0.000 0.870 46 R HN 0.480 8.701 8.270 -0.082 0.000 0.465 47 E N -6.345 113.804 120.200 -0.086 0.000 2.583 47 E HA 0.197 4.588 4.350 0.067 0.000 0.213 47 E C -0.533 176.004 176.600 -0.104 0.000 0.989 47 E CA -0.764 55.617 56.400 -0.031 0.000 0.991 47 E CB 0.148 29.835 29.700 -0.022 0.000 1.040 47 E HN -0.309 7.893 8.360 -0.158 0.064 0.481 48 A N -0.246 122.391 122.820 -0.305 0.000 2.195 48 A HA 0.058 4.290 4.320 -0.146 0.000 0.210 48 A C 1.205 178.658 177.584 -0.219 0.000 1.165 48 A CA 1.446 53.320 52.037 -0.272 0.000 0.806 48 A CB -0.072 18.735 19.000 -0.323 0.000 0.847 48 A HN 0.077 7.798 8.150 -0.502 0.128 0.482 49 F N -1.764 118.193 119.950 0.011 0.000 2.171 49 F HA -0.453 4.090 4.527 0.027 0.000 0.300 49 F C 1.577 177.388 175.800 0.018 0.000 1.090 49 F CA 3.835 61.847 58.000 0.021 0.000 1.293 49 F CB -0.685 38.331 39.000 0.027 0.000 1.013 49 F HN -0.418 7.570 8.300 -0.441 0.048 0.486 50 D N -2.552 117.956 120.400 0.180 0.000 2.085 50 D HA -0.261 4.448 4.640 0.114 0.000 0.199 50 D C 0.926 177.263 176.300 0.062 0.000 0.981 50 D CA 3.099 57.163 54.000 0.107 0.000 0.834 50 D CB -0.386 40.463 40.800 0.082 0.000 0.992 50 D HN -0.231 8.227 8.370 0.173 0.016 0.457 51 A N -1.885 120.955 122.820 0.034 0.000 1.933 51 A HA -0.079 4.252 4.320 0.018 0.000 0.218 51 A C 0.858 178.452 177.584 0.016 0.000 1.175 51 A CA 1.571 53.617 52.037 0.015 0.000 0.628 51 A CB 0.318 19.316 19.000 -0.003 0.000 0.814 51 A HN 0.070 8.236 8.150 0.027 0.000 0.444 52 T N 3.755 118.319 114.554 0.017 0.000 2.840 52 T HA -0.074 4.281 4.350 0.009 0.000 0.276 52 T C -1.434 173.288 174.700 0.038 0.000 0.912 52 T CA 1.356 63.467 62.100 0.018 0.000 1.116 52 T CB -0.823 68.050 68.868 0.008 0.000 0.895 52 T HN -0.600 7.648 8.240 0.014 0.000 0.570 53 T N 4.093 118.664 114.554 0.029 0.000 2.794 53 T HA 0.064 4.438 4.350 0.039 0.000 0.296 53 T C -0.522 174.197 174.700 0.030 0.000 0.949 53 T CA -0.453 61.665 62.100 0.031 0.000 1.101 53 T CB 0.524 69.406 68.868 0.023 0.000 0.905 53 T HN -0.263 7.989 8.240 0.021 0.000 0.516 54 V N 6.102 126.037 119.914 0.036 0.000 2.713 54 V HA 0.262 4.401 4.120 0.030 0.000 0.307 54 V C -1.306 174.804 176.094 0.026 0.000 1.052 54 V CA -0.919 61.402 62.300 0.034 0.000 0.967 54 V CB 1.873 33.723 31.823 0.044 0.000 1.019 54 V HN 0.656 8.759 8.190 0.040 0.111 0.459 55 K N 1.598 122.011 120.400 0.022 0.000 2.213 55 K HA 0.325 4.655 4.320 0.016 0.000 0.254 55 K C -1.824 174.786 176.600 0.016 0.000 1.062 55 K CA -1.959 54.338 56.287 0.017 0.000 0.884 55 K CB 1.877 34.386 32.500 0.014 0.000 1.437 55 K HN -0.275 7.989 8.250 0.023 0.000 0.464 56 D N -0.003 120.405 120.400 0.013 0.000 2.424 56 D HA -0.300 4.347 4.640 0.012 0.000 0.244 56 D C 1.316 177.623 176.300 0.012 0.000 1.134 56 D CA 1.581 55.588 54.000 0.011 0.000 0.881 56 D CB 0.218 41.023 40.800 0.009 0.000 1.191 56 D HN -0.249 8.128 8.370 0.011 0.000 0.445 57 G N 5.614 114.422 108.800 0.013 0.000 2.370 57 G HA2 -0.509 3.459 3.960 0.013 0.000 0.268 57 G HA3 -0.509 3.458 3.960 0.012 0.000 0.268 57 G C -1.661 173.249 174.900 0.016 0.000 1.122 57 G CA 0.052 45.160 45.100 0.013 0.000 0.963 57 G HN 0.336 8.634 8.290 0.013 0.000 0.500 58 D N -1.070 119.342 120.400 0.020 0.000 2.744 58 D HA 0.224 4.877 4.640 0.022 0.000 0.304 58 D C -2.580 173.738 176.300 0.030 0.000 1.179 58 D CA -0.776 53.238 54.000 0.024 0.000 1.024 58 D CB 3.224 44.040 40.800 0.026 0.000 1.453 58 D HN -0.728 7.654 8.370 0.020 0.000 0.529 59 A N -0.440 122.402 122.820 0.036 0.000 2.457 59 A HA 0.344 4.889 4.320 0.044 -0.198 0.283 59 A C -2.171 175.449 177.584 0.059 0.000 1.166 59 A CA -0.521 51.542 52.037 0.044 0.000 0.740 59 A CB 1.885 20.908 19.000 0.039 0.000 1.181 59 A HN 0.230 8.401 8.150 0.035 0.000 0.446 60 V N 6.040 125.999 119.914 0.074 0.000 2.350 60 V HA 0.277 4.567 4.120 0.102 -0.109 0.276 60 V C -1.478 174.698 176.094 0.136 0.000 1.028 60 V CA -1.349 61.014 62.300 0.106 0.000 0.860 60 V CB 2.059 33.951 31.823 0.115 0.000 0.990 60 V HN 0.400 8.630 8.190 0.067 0.000 0.453 61 E N 10.389 130.673 120.200 0.140 0.000 2.081 61 E HA 0.257 4.816 4.350 0.163 -0.111 0.281 61 E C -1.799 174.930 176.600 0.215 0.000 0.986 61 E CA -1.271 55.221 56.400 0.155 0.000 0.796 61 E CB 0.856 30.615 29.700 0.099 0.000 1.085 61 E HN 0.626 8.956 8.360 0.121 0.102 0.398 62 F N 5.835 125.851 119.950 0.109 0.000 2.361 62 F HA 0.103 4.713 4.527 0.138 0.000 0.364 62 F C -1.493 174.420 175.800 0.189 0.000 1.120 62 F CA -0.455 57.627 58.000 0.136 0.000 1.102 62 F CB 1.165 40.231 39.000 0.111 0.000 1.183 62 F HN 0.197 8.795 8.300 0.350 -0.088 0.476 63 L N 7.386 128.492 121.223 -0.194 0.000 2.326 63 L HA 0.096 4.497 4.340 0.100 0.000 0.278 63 L C -0.515 176.331 176.870 -0.039 0.000 1.092 63 L CA -0.537 54.293 54.840 -0.016 0.000 0.810 63 L CB 0.505 42.584 42.059 0.033 0.000 1.153 63 L HN -0.047 7.991 8.230 -0.319 0.000 0.439 64 Y N -1.232 119.101 120.300 0.055 0.000 2.658 64 Y HA 0.226 4.709 4.550 -0.112 0.000 0.276 64 Y C -0.307 175.555 175.900 -0.064 0.000 1.167 64 Y CA -3.168 54.925 58.100 -0.012 0.000 1.230 64 Y CB -0.595 37.912 38.460 0.078 0.000 1.144 64 Y HN -0.017 8.231 8.280 -0.053 0.000 0.529 65 F N -0.352 119.399 119.950 -0.332 0.000 2.628 65 F HA -0.221 4.070 4.527 -0.394 0.000 0.346 65 F C -0.177 175.552 175.800 -0.120 0.000 1.188 65 F CA -1.101 56.731 58.000 -0.279 0.000 1.376 65 F CB 0.055 38.923 39.000 -0.219 0.000 1.104 65 F HN -0.811 7.549 8.300 0.252 0.092 0.616 66 M N 1.089 120.667 119.600 -0.036 0.000 7.319 66 M HA -0.234 4.248 4.480 0.003 0.000 0.157 66 M C -1.165 175.080 176.300 -0.091 0.000 0.480 66 M CA 0.661 55.920 55.300 -0.070 0.000 1.311 66 M CB 0.388 32.910 32.600 -0.130 0.000 0.421 66 M HN 0.038 8.361 8.290 0.055 0.000 0.190 67 G N -0.136 108.627 108.800 -0.062 0.000 2.718 67 G HA2 0.567 4.488 3.960 -0.065 0.000 0.123 67 G HA3 0.567 4.517 3.960 -0.017 0.000 0.123 67 G C -0.591 174.286 174.900 -0.038 0.000 1.042 67 G CA 0.585 45.658 45.100 -0.045 0.000 1.397 67 G HN 1.563 9.823 8.290 -0.049 0.000 0.611 68 G N -0.424 108.363 108.800 -0.021 0.000 2.249 68 G HA2 -0.144 3.805 3.960 -0.019 0.000 0.252 68 G HA3 -0.144 3.799 3.960 -0.030 0.000 0.252 68 G C -0.535 174.354 174.900 -0.018 0.000 1.697 68 G CA -0.297 44.790 45.100 -0.022 0.000 0.916 68 G HN -0.305 7.979 8.290 -0.010 0.000 0.725 69 G N -0.675 108.116 108.800 -0.016 0.000 3.141 69 G HA2 0.083 4.037 3.960 -0.011 0.000 0.218 69 G HA3 0.083 4.037 3.960 -0.010 0.000 0.218 69 G C -0.523 174.362 174.900 -0.025 0.000 1.170 69 G CA 0.106 45.198 45.100 -0.015 0.000 0.769 69 G HN -0.236 8.045 8.290 -0.015 0.000 0.546 70 K N -0.333 120.044 120.400 -0.038 0.000 2.664 70 K HA 0.116 4.397 4.320 -0.065 0.000 0.298 70 K C -1.683 174.863 176.600 -0.091 0.000 1.152 70 K CA 0.822 57.071 56.287 -0.062 0.000 1.038 70 K CB 1.018 33.486 32.500 -0.054 0.000 1.342 70 K HN -0.570 7.589 8.250 -0.035 0.070 0.496 71 L N 2.440 123.588 121.223 -0.125 0.000 3.333 71 L HA 0.289 4.555 4.340 -0.124 0.000 0.299 71 L C -0.317 176.381 176.870 -0.286 0.000 1.256 71 L CA -0.259 54.491 54.840 -0.150 0.000 1.037 71 L CB 0.474 42.482 42.059 -0.085 0.000 1.423 71 L HN 0.172 8.335 8.230 -0.113 0.000 0.605 72 E N 1.352 121.348 120.200 -0.339 0.000 2.292 72 E HA -0.195 3.910 4.350 -0.409 0.000 0.265 72 E C -0.702 175.567 176.600 -0.552 0.000 1.093 72 E CA 0.744 56.932 56.400 -0.353 0.000 0.922 72 E CB -0.073 29.548 29.700 -0.132 0.000 1.001 72 E HN 0.025 8.228 8.360 -0.262 0.000 0.444 73 H N 4.627 123.603 119.070 -0.155 0.000 2.237 73 H HA 0.226 4.810 4.556 0.048 0.000 0.187 73 H C -0.315 175.063 175.328 0.083 0.000 0.879 73 H CA -0.079 55.961 56.048 -0.013 0.000 0.932 73 H CB 1.513 31.266 29.762 -0.015 0.000 1.159 73 H HN 0.340 8.368 8.280 -0.419 0.000 0.388 74 H N -0.930 118.249 119.070 0.182 0.000 4.103 74 H HA -0.177 4.464 4.556 0.143 0.000 0.284 74 H C 0.200 175.640 175.328 0.186 0.000 0.687 74 H CA 0.355 56.494 56.048 0.152 0.000 0.806 74 H CB -0.334 29.488 29.762 0.099 0.000 1.259 74 H HN 0.295 8.485 8.280 -0.150 0.000 0.315 75 H N 5.912 125.099 119.070 0.194 0.000 2.930 75 H HA 0.046 4.670 4.556 0.113 0.000 0.307 75 H C -0.889 174.535 175.328 0.159 0.000 1.247 75 H CA -0.582 55.547 56.048 0.134 0.000 1.181 75 H CB -1.250 28.559 29.762 0.077 0.000 1.390 75 H HN 0.205 8.701 8.280 0.360 0.000 0.549 76 H N 1.184 120.309 119.070 0.092 0.000 2.620 76 H HA 0.012 4.597 4.556 0.048 0.000 0.313 76 H C -0.648 174.697 175.328 0.028 0.000 1.075 76 H CA 0.244 56.314 56.048 0.036 0.000 1.397 76 H CB 0.387 30.148 29.762 -0.001 0.000 1.446 76 H HN -0.379 7.973 8.280 0.293 0.104 0.493 77 H N 5.047 123.730 119.070 -0.644 0.000 3.038 77 H HA 0.110 4.453 4.556 -0.355 0.000 0.362 77 H C -0.781 174.237 175.328 -0.516 0.000 1.167 77 H CA -0.323 55.450 56.048 -0.459 0.000 1.197 77 H CB 0.987 30.613 29.762 -0.226 0.000 1.840 77 H HN 0.584 8.552 8.280 -0.520 0.000 0.540 78 H N 0.000 118.556 119.070 -0.856 0.000 2.539 78 H HA 0.000 4.351 4.556 -0.341 0.000 0.296 78 H CA 0.000 55.748 56.048 -0.499 0.000 1.023 78 H CB 0.000 29.549 29.762 -0.355 0.000 1.292 78 H HN 0.000 7.767 8.280 -0.854 0.000 0.496