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 1l7b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEKGGEALKG LTFVITGELS RPREEVKALL RRLGAKVTDS VSRKTSYLVV DATA SEQUENCE GENPGSKLEK ARALGVPTLT EEELYRLLEA RTGKKAEELV GS 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 4.479 4.480 -0.002 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 E N 1.894 122.092 120.200 -0.003 0.000 2.003 2 E HA 0.002 4.350 4.350 -0.003 0.000 0.279 2 E C -0.182 176.416 176.600 -0.003 0.000 1.132 2 E CA -0.023 56.376 56.400 -0.003 0.000 0.888 2 E CB -0.383 29.315 29.700 -0.003 0.000 1.056 2 E HN 0.130 8.489 8.360 -0.002 0.000 0.399 3 K N 6.179 126.577 120.400 -0.003 0.000 2.366 3 K HA -0.059 4.258 4.320 -0.004 0.000 0.198 3 K C 0.692 177.290 176.600 -0.004 0.000 1.044 3 K CA 0.409 56.694 56.287 -0.004 0.000 0.973 3 K CB 0.576 33.074 32.500 -0.004 0.000 0.767 3 K HN 0.461 8.709 8.250 -0.003 0.000 0.475 4 G N -1.400 107.398 108.800 -0.004 0.000 3.729 4 G HA2 -0.377 3.581 3.960 -0.003 0.000 0.327 4 G HA3 -0.377 3.580 3.960 -0.004 0.000 0.327 4 G C 0.285 175.183 174.900 -0.004 0.000 1.293 4 G CA 0.203 45.301 45.100 -0.003 0.000 1.011 4 G HN 0.014 8.265 8.290 -0.003 0.038 0.673 5 G N 3.036 111.834 108.800 -0.004 0.000 2.417 5 G HA2 -0.304 3.653 3.960 -0.004 0.000 0.291 5 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.291 5 G C -0.353 174.546 174.900 -0.002 0.000 1.094 5 G CA -0.050 45.048 45.100 -0.003 0.000 1.146 5 G HN -0.028 8.260 8.290 -0.004 0.000 0.519 6 E N -0.568 119.631 120.200 -0.002 0.000 3.083 6 E HA 0.031 4.380 4.350 -0.001 0.000 0.168 6 E C -0.371 176.231 176.600 0.003 0.000 0.934 6 E CA -0.262 56.138 56.400 -0.001 0.000 1.361 6 E CB 0.037 29.736 29.700 -0.003 0.000 1.032 6 E HN -0.126 8.232 8.360 -0.002 0.000 0.447 7 A N 0.551 123.374 122.820 0.004 0.000 1.953 7 A HA -0.170 4.151 4.320 0.002 0.000 0.212 7 A C -0.093 177.503 177.584 0.019 0.000 1.250 7 A CA 2.604 54.645 52.037 0.006 0.000 0.726 7 A CB 0.017 19.017 19.000 0.000 0.000 0.837 7 A HN -0.191 7.960 8.150 0.001 0.000 0.481 8 L N -10.373 110.872 121.223 0.037 0.000 3.347 8 L HA 0.324 4.696 4.340 0.053 0.000 0.306 8 L C -1.066 175.849 176.870 0.075 0.000 1.301 8 L CA -0.772 54.111 54.840 0.072 0.000 0.985 8 L CB 0.192 42.324 42.059 0.123 0.000 1.400 8 L HN 0.103 8.354 8.230 0.034 0.000 0.601 9 K N 0.547 120.968 120.400 0.034 0.000 2.149 9 K HA -0.132 4.209 4.320 0.035 0.000 0.245 9 K C 1.351 177.936 176.600 -0.025 0.000 1.024 9 K CA 1.221 57.517 56.287 0.015 0.000 0.899 9 K CB 0.172 32.676 32.500 0.007 0.000 1.038 9 K HN -0.417 7.788 8.250 0.024 0.059 0.496 10 G N -1.992 106.779 108.800 -0.049 0.000 2.179 10 G HA2 -0.356 3.562 3.960 -0.070 0.000 0.260 10 G HA3 -0.356 3.561 3.960 -0.072 0.000 0.260 10 G C -0.704 174.096 174.900 -0.168 0.000 0.977 10 G CA 0.239 45.289 45.100 -0.084 0.000 0.641 10 G HN 0.508 8.777 8.290 -0.035 0.000 0.533 11 L N 0.044 121.134 121.223 -0.222 0.000 2.333 11 L HA 0.361 4.384 4.340 -0.530 0.000 0.269 11 L C -1.287 175.214 176.870 -0.614 0.000 1.010 11 L CA -1.239 53.306 54.840 -0.491 0.000 0.818 11 L CB 2.008 43.745 42.059 -0.537 0.000 1.306 11 L HN -0.562 7.513 8.230 -0.138 0.072 0.430 12 T N 1.515 115.602 114.554 -0.778 0.000 2.885 12 T HA 0.418 4.787 4.350 -0.330 -0.217 0.285 12 T C -0.885 173.386 174.700 -0.715 0.000 1.019 12 T CA -0.889 60.918 62.100 -0.489 0.000 1.010 12 T CB 2.010 70.823 68.868 -0.091 0.000 1.022 12 T HN 0.075 7.766 8.240 -0.915 0.000 0.466 13 F N 4.162 124.158 119.950 0.077 0.000 2.539 13 F HA 0.142 4.841 4.527 0.126 -0.097 0.318 13 F C -2.019 173.829 175.800 0.082 0.000 1.135 13 F CA -0.857 57.196 58.000 0.088 0.000 0.915 13 F CB 3.651 42.681 39.000 0.050 0.000 1.176 13 F HN 0.103 8.427 8.300 0.040 0.000 0.440 14 V N 2.490 122.554 119.914 0.249 0.000 2.667 14 V HA 0.621 4.965 4.120 0.132 -0.145 0.308 14 V C -1.932 174.239 176.094 0.128 0.000 1.048 14 V CA -2.644 59.744 62.300 0.148 0.000 0.928 14 V CB 4.162 36.041 31.823 0.094 0.000 1.004 14 V HN 1.002 9.237 8.190 0.279 0.122 0.444 15 I N 7.204 127.828 120.570 0.090 0.000 2.382 15 I HA 0.249 4.462 4.170 0.072 0.000 0.286 15 I C -1.102 175.043 176.117 0.047 0.000 1.002 15 I CA -1.552 59.788 61.300 0.067 0.000 1.135 15 I CB 1.696 39.730 38.000 0.056 0.000 1.288 15 I HN -0.204 8.054 8.210 0.080 0.000 0.448 16 T N 9.993 124.571 114.554 0.040 0.000 2.759 16 T HA -0.143 4.222 4.350 0.025 0.000 0.273 16 T C 0.923 175.636 174.700 0.022 0.000 0.938 16 T CA 2.202 64.319 62.100 0.027 0.000 1.197 16 T CB -0.260 68.621 68.868 0.023 0.000 0.887 16 T HN 0.490 8.757 8.240 0.045 0.000 0.540 17 G N 8.115 116.927 108.800 0.021 0.000 4.982 17 G HA2 -0.468 3.502 3.960 0.016 0.000 0.351 17 G HA3 -0.468 3.500 3.960 0.014 0.000 0.351 17 G C -0.217 174.694 174.900 0.019 0.000 1.462 17 G CA 1.698 46.808 45.100 0.017 0.000 1.248 17 G HN -0.076 8.227 8.290 0.021 0.000 0.842 18 E N 1.241 121.451 120.200 0.017 0.000 2.703 18 E HA 0.290 4.652 4.350 0.019 0.000 0.214 18 E C 0.434 177.044 176.600 0.016 0.000 0.944 18 E CA -0.785 55.626 56.400 0.017 0.000 1.299 18 E CB 1.729 31.437 29.700 0.013 0.000 1.189 18 E HN 0.052 8.400 8.360 0.016 0.021 0.597 19 L N -0.602 120.631 121.223 0.017 0.000 5.279 19 L HA -0.480 3.869 4.340 0.016 0.000 0.428 19 L C -1.715 175.160 176.870 0.009 0.000 0.974 19 L CA 1.829 56.678 54.840 0.015 0.000 1.338 19 L CB -0.293 41.776 42.059 0.017 0.000 1.740 19 L HN 0.607 8.848 8.230 0.018 0.000 0.657 20 S N -4.724 110.980 115.700 0.008 0.000 3.619 20 S HA -0.375 4.138 4.470 0.005 -0.039 0.287 20 S C -1.446 173.156 174.600 0.003 0.000 1.222 20 S CA 1.414 59.617 58.200 0.004 0.000 0.821 20 S CB -1.269 61.933 63.200 0.002 0.000 0.985 20 S HN -0.198 8.057 8.310 0.009 0.060 0.611 21 R N -2.723 117.779 120.500 0.005 0.000 2.789 21 R HA 0.307 4.648 4.340 0.002 0.000 0.279 21 R C -3.203 173.101 176.300 0.007 0.000 1.010 21 R CA -1.662 54.440 56.100 0.003 0.000 0.855 21 R CB 2.245 32.545 30.300 -0.000 0.000 1.312 21 R HN -0.406 7.972 8.270 0.007 -0.103 0.479 22 P HA 0.109 4.535 4.420 0.011 0.000 0.266 22 P C -0.627 176.682 177.300 0.014 0.000 1.419 22 P CA 0.207 63.314 63.100 0.011 0.000 1.112 22 P CB -0.332 31.375 31.700 0.011 0.000 1.438 23 R N 3.429 123.938 120.500 0.015 0.000 2.275 23 R HA -0.214 4.137 4.340 0.019 0.000 0.199 23 R C 1.296 177.609 176.300 0.021 0.000 0.989 23 R CA 2.285 58.397 56.100 0.020 0.000 1.016 23 R CB -0.567 29.748 30.300 0.024 0.000 0.918 23 R HN -0.244 8.035 8.270 0.015 0.000 0.473 24 E N 0.697 120.908 120.200 0.018 0.000 2.086 24 E HA -0.198 4.164 4.350 0.020 0.000 0.190 24 E C 1.619 178.228 176.600 0.015 0.000 0.975 24 E CA 2.810 59.220 56.400 0.017 0.000 0.813 24 E CB -0.650 29.058 29.700 0.014 0.000 0.768 24 E HN 0.373 8.695 8.360 0.016 0.048 0.457 25 E N -0.545 119.663 120.200 0.014 0.000 2.017 25 E HA -0.321 4.035 4.350 0.010 0.000 0.193 25 E C 2.214 178.820 176.600 0.011 0.000 0.997 25 E CA 2.806 59.213 56.400 0.012 0.000 0.804 25 E CB -0.491 29.218 29.700 0.016 0.000 0.757 25 E HN 0.120 8.489 8.360 0.014 0.000 0.448 26 V N -0.686 119.237 119.914 0.015 0.000 2.469 26 V HA -0.407 3.718 4.120 0.009 0.000 0.251 26 V C 1.500 177.592 176.094 -0.002 0.000 1.064 26 V CA 3.458 65.764 62.300 0.009 0.000 1.066 26 V CB -0.059 31.772 31.823 0.014 0.000 0.667 26 V HN -0.660 7.541 8.190 0.019 0.000 0.461 27 K N -1.360 119.047 120.400 0.011 0.000 2.155 27 K HA -0.227 4.109 4.320 0.027 0.000 0.203 27 K C 2.057 178.668 176.600 0.018 0.000 1.052 27 K CA 2.313 58.613 56.287 0.023 0.000 0.948 27 K CB -0.638 31.882 32.500 0.035 0.000 0.728 27 K HN -0.673 7.491 8.250 0.015 0.095 0.448 28 A N -0.608 122.219 122.820 0.011 0.000 2.019 28 A HA -0.143 4.184 4.320 0.011 0.000 0.219 28 A C 2.628 180.211 177.584 -0.001 0.000 1.164 28 A CA 2.852 54.893 52.037 0.007 0.000 0.644 28 A CB -0.721 18.282 19.000 0.005 0.000 0.805 28 A HN 0.216 8.152 8.150 0.011 0.220 0.449 29 L N -1.890 119.327 121.223 -0.011 0.000 2.249 29 L HA -0.044 4.280 4.340 -0.026 0.000 0.207 29 L C 1.622 178.477 176.870 -0.025 0.000 1.090 29 L CA 2.393 57.216 54.840 -0.028 0.000 0.802 29 L CB 0.194 42.222 42.059 -0.051 0.000 0.947 29 L HN -0.636 7.462 8.230 -0.009 0.126 0.453 30 L N 0.337 121.551 121.223 -0.015 0.000 1.989 30 L HA -0.386 3.941 4.340 -0.021 0.000 0.211 30 L C 2.217 179.110 176.870 0.040 0.000 1.071 30 L CA 3.460 58.304 54.840 0.007 0.000 0.749 30 L CB -0.709 41.370 42.059 0.034 0.000 0.890 30 L HN -0.077 8.055 8.230 -0.013 0.091 0.431 31 R N -3.530 116.994 120.500 0.039 0.000 2.091 31 R HA -0.278 4.267 4.340 0.050 -0.176 0.238 31 R C 2.604 178.917 176.300 0.021 0.000 1.136 31 R CA 2.560 58.682 56.100 0.037 0.000 0.959 31 R CB -1.113 29.204 30.300 0.029 0.000 0.856 31 R HN -0.316 7.974 8.270 0.034 0.000 0.437 32 R N -1.062 119.443 120.500 0.008 0.000 2.127 32 R HA -0.219 4.121 4.340 0.001 0.000 0.238 32 R C 1.481 177.779 176.300 -0.002 0.000 1.134 32 R CA 2.225 58.325 56.100 -0.002 0.000 0.975 32 R CB -0.576 29.716 30.300 -0.013 0.000 0.865 32 R HN -0.567 7.626 8.270 0.006 0.080 0.447 33 L N -3.052 118.172 121.223 0.001 0.000 2.650 33 L HA -0.095 4.239 4.340 -0.010 0.000 0.235 33 L C 0.508 177.391 176.870 0.022 0.000 1.149 33 L CA -0.320 54.522 54.840 0.003 0.000 0.887 33 L CB -0.454 41.604 42.059 -0.000 0.000 1.021 33 L HN -0.365 7.720 8.230 0.002 0.147 0.441 34 G N -1.366 107.448 108.800 0.024 0.000 2.396 34 G HA2 -0.361 3.610 3.960 0.018 0.000 0.242 34 G HA3 -0.361 3.610 3.960 0.018 0.000 0.242 34 G C -0.656 174.267 174.900 0.039 0.000 1.069 34 G CA 0.400 45.514 45.100 0.024 0.000 0.633 34 G HN -0.029 8.054 8.290 0.020 0.219 0.517 35 A N 1.996 124.858 122.820 0.070 0.000 2.386 35 A HA -0.149 4.198 4.320 0.046 0.000 0.246 35 A C -1.055 176.585 177.584 0.094 0.000 1.089 35 A CA 0.561 52.657 52.037 0.098 0.000 0.790 35 A CB 0.942 20.089 19.000 0.245 0.000 1.042 35 A HN -0.826 7.253 8.150 0.076 0.117 0.497 36 K N -1.610 118.824 120.400 0.056 0.000 2.168 36 K HA 0.557 4.915 4.320 0.063 0.000 0.239 36 K C -1.118 175.541 176.600 0.099 0.000 0.999 36 K CA -1.796 54.524 56.287 0.055 0.000 0.900 36 K CB 2.655 35.163 32.500 0.013 0.000 1.111 36 K HN -0.311 7.940 8.250 0.002 0.000 0.452 37 V N -6.242 113.732 119.914 0.099 0.000 3.181 37 V HA 0.733 5.162 4.120 0.171 -0.206 0.308 37 V C -1.289 174.859 176.094 0.089 0.000 1.214 37 V CA -2.416 59.967 62.300 0.137 0.000 1.053 37 V CB 3.697 35.617 31.823 0.161 0.000 1.069 37 V HN 0.002 8.237 8.190 0.074 0.000 0.441 38 T N -3.799 110.813 114.554 0.096 0.000 2.647 38 T HA 0.490 4.872 4.350 0.053 0.000 0.295 38 T C -1.348 173.391 174.700 0.063 0.000 1.126 38 T CA -1.464 60.675 62.100 0.065 0.000 1.040 38 T CB 2.412 71.312 68.868 0.054 0.000 1.472 38 T HN 0.772 8.983 8.240 0.128 0.106 0.500 39 D N -2.624 117.803 120.400 0.045 0.000 2.848 39 D HA 0.260 4.928 4.640 0.047 0.000 0.303 39 D C -1.335 174.981 176.300 0.025 0.000 1.665 39 D CA -0.181 53.843 54.000 0.039 0.000 0.807 39 D CB 0.602 41.423 40.800 0.034 0.000 1.288 39 D HN 0.334 8.726 8.370 0.036 0.000 0.441 40 S N -1.918 113.795 115.700 0.020 0.000 2.671 40 S HA 0.387 4.861 4.470 0.007 0.000 0.277 40 S C -1.884 172.714 174.600 -0.003 0.000 1.165 40 S CA -0.603 57.601 58.200 0.008 0.000 0.822 40 S CB 3.481 66.685 63.200 0.006 0.000 1.150 40 S HN -0.542 7.783 8.310 0.025 0.000 0.479 41 V N -3.281 116.625 119.914 -0.013 0.000 2.668 41 V HA 0.478 4.573 4.120 -0.042 0.000 0.304 41 V C -1.458 174.617 176.094 -0.032 0.000 1.071 41 V CA -0.570 61.710 62.300 -0.032 0.000 0.894 41 V CB 2.237 34.037 31.823 -0.038 0.000 1.008 41 V HN 0.169 8.353 8.190 -0.010 0.000 0.425 42 S N 6.311 121.987 115.700 -0.041 0.000 2.784 42 S HA 0.172 4.625 4.470 -0.029 0.000 0.266 42 S C -0.282 174.291 174.600 -0.045 0.000 1.079 42 S CA 0.696 58.876 58.200 -0.034 0.000 0.989 42 S CB 1.374 64.560 63.200 -0.023 0.000 0.926 42 S HN 0.516 8.794 8.310 -0.052 0.000 0.497 43 R N -0.072 120.390 120.500 -0.063 0.000 2.493 43 R HA -0.056 4.231 4.340 -0.088 0.000 0.029 43 R C -0.550 175.692 176.300 -0.097 0.000 0.821 43 R CA 0.518 56.573 56.100 -0.075 0.000 3.327 43 R CB -0.407 29.866 30.300 -0.046 0.000 0.852 43 R HN -0.481 7.748 8.270 -0.068 0.000 0.559 44 K N -0.052 120.314 120.400 -0.058 0.000 2.360 44 K HA -0.141 4.169 4.320 -0.018 0.000 0.201 44 K C 0.267 176.832 176.600 -0.057 0.000 1.046 44 K CA 2.270 58.539 56.287 -0.031 0.000 0.940 44 K CB -0.311 32.190 32.500 0.002 0.000 0.748 44 K HN 0.206 8.432 8.250 -0.040 0.000 0.465 45 T N -1.152 113.334 114.554 -0.113 0.000 3.306 45 T HA -0.074 4.269 4.350 -0.012 0.000 0.187 45 T C 0.476 174.855 174.700 -0.536 0.000 0.759 45 T CA 0.980 62.991 62.100 -0.149 0.000 2.541 45 T CB 0.462 69.284 68.868 -0.077 0.000 1.975 45 T HN -0.574 7.554 8.240 -0.098 0.053 0.370 46 S N -0.523 114.934 115.700 -0.405 0.000 3.635 46 S HA -0.318 3.991 4.470 -0.268 0.000 0.328 46 S C -1.360 172.832 174.600 -0.681 0.000 1.135 46 S CA 1.635 59.532 58.200 -0.504 0.000 0.942 46 S CB -1.213 61.659 63.200 -0.547 0.000 0.930 46 S HN 0.328 8.506 8.310 -0.220 0.000 0.512 47 Y N -3.549 116.743 120.300 -0.015 0.000 2.331 47 Y HA 0.248 4.803 4.550 0.008 0.000 0.326 47 Y C -1.843 174.095 175.900 0.063 0.000 1.020 47 Y CA -1.131 56.962 58.100 -0.012 0.000 1.136 47 Y CB 2.335 40.718 38.460 -0.130 0.000 1.157 47 Y HN -0.535 7.633 8.280 -0.147 0.023 0.444 48 L N 2.361 123.742 121.223 0.264 0.000 2.370 48 L HA 0.846 5.614 4.340 0.238 -0.285 0.266 48 L C -1.661 175.370 176.870 0.269 0.000 1.002 48 L CA -2.290 52.687 54.840 0.228 0.000 0.818 48 L CB 4.705 46.840 42.059 0.126 0.000 1.325 48 L HN 0.162 8.623 8.230 0.259 -0.075 0.418 49 V N 1.168 121.213 119.914 0.218 0.000 2.368 49 V HA 0.385 4.752 4.120 0.116 -0.178 0.266 49 V C -0.223 175.903 176.094 0.054 0.000 1.045 49 V CA -1.400 60.960 62.300 0.100 0.000 0.899 49 V CB -0.019 31.788 31.823 -0.027 0.000 1.006 49 V HN -0.140 8.168 8.190 0.198 0.000 0.470 50 V N 7.567 127.509 119.914 0.047 0.000 2.352 50 V HA -0.079 4.059 4.120 0.030 0.000 0.253 50 V C -0.117 175.975 176.094 -0.003 0.000 1.083 50 V CA 0.276 62.592 62.300 0.026 0.000 0.993 50 V CB -2.207 29.635 31.823 0.031 0.000 1.111 50 V HN -0.151 8.132 8.190 0.062 -0.055 0.490 51 G N 6.933 115.728 108.800 -0.009 0.000 2.760 51 G HA2 0.043 3.974 3.960 -0.048 0.000 0.214 51 G HA3 0.043 3.987 3.960 -0.026 0.000 0.214 51 G C -0.385 174.495 174.900 -0.033 0.000 1.212 51 G CA 0.147 45.229 45.100 -0.031 0.000 0.858 51 G HN -0.367 7.924 8.290 0.002 0.000 0.611 52 E N 0.473 120.661 120.200 -0.020 0.000 2.766 52 E HA -0.089 4.245 4.350 -0.028 0.000 0.261 52 E C -0.071 176.519 176.600 -0.017 0.000 1.427 52 E CA 0.683 57.072 56.400 -0.020 0.000 1.085 52 E CB 1.133 30.827 29.700 -0.010 0.000 1.074 52 E HN -0.044 8.310 8.360 -0.011 0.000 0.651 53 N N -0.937 117.755 118.700 -0.015 0.000 2.724 53 N HA 0.262 4.995 4.740 -0.011 0.000 0.226 53 N C -1.313 174.194 175.510 -0.006 0.000 1.030 53 N CA 2.659 55.702 53.050 -0.011 0.000 1.038 53 N CB -0.264 38.215 38.487 -0.014 0.000 1.475 53 N HN 0.428 8.799 8.380 -0.014 0.000 0.472 54 P HA 0.180 4.599 4.420 -0.001 0.000 0.256 54 P C -0.451 176.849 177.300 -0.000 0.000 1.384 54 P CA -0.790 62.308 63.100 -0.002 0.000 0.879 54 P CB -0.422 31.276 31.700 -0.003 0.000 1.403 55 G N -0.073 108.728 108.800 0.000 0.000 2.647 55 G HA2 -0.166 3.828 3.960 0.002 0.000 0.234 55 G HA3 -0.166 3.867 3.960 0.004 -0.070 0.234 55 G C 1.204 176.108 174.900 0.006 0.000 1.252 55 G CA -0.532 44.570 45.100 0.003 0.000 0.846 55 G HN -0.450 7.795 8.290 -0.002 0.044 0.589 56 S N 1.540 117.244 115.700 0.007 0.000 2.500 56 S HA -0.385 4.089 4.470 0.006 0.000 0.239 56 S C 1.612 176.219 174.600 0.011 0.000 0.989 56 S CA 2.545 60.750 58.200 0.008 0.000 0.951 56 S CB -0.236 62.969 63.200 0.009 0.000 0.759 56 S HN 0.639 8.855 8.310 0.007 0.098 0.523 57 K N 1.548 121.957 120.400 0.014 0.000 2.360 57 K HA -0.247 4.086 4.320 0.022 0.000 0.201 57 K C 1.389 177.998 176.600 0.016 0.000 1.046 57 K CA 1.938 58.236 56.287 0.020 0.000 0.940 57 K CB -0.849 31.666 32.500 0.025 0.000 0.748 57 K HN -0.223 7.967 8.250 0.013 0.068 0.465 58 L N -0.323 120.907 121.223 0.012 0.000 2.283 58 L HA -0.438 3.909 4.340 0.011 0.000 0.217 58 L C 1.774 178.649 176.870 0.009 0.000 1.104 58 L CA 3.537 58.383 54.840 0.010 0.000 0.772 58 L CB -0.310 41.753 42.059 0.006 0.000 0.899 58 L HN 0.013 8.086 8.230 0.010 0.163 0.439 59 E N -0.637 119.568 120.200 0.009 0.000 2.016 59 E HA -0.311 4.041 4.350 0.004 0.000 0.190 59 E C 2.065 178.668 176.600 0.006 0.000 0.985 59 E CA 3.246 59.650 56.400 0.006 0.000 0.802 59 E CB -0.213 29.490 29.700 0.005 0.000 0.762 59 E HN -0.513 7.795 8.360 0.010 0.058 0.448 60 K N -1.970 118.437 120.400 0.010 0.000 2.243 60 K HA -0.097 4.224 4.320 0.002 0.000 0.201 60 K C 1.250 177.863 176.600 0.021 0.000 1.051 60 K CA 1.307 57.600 56.287 0.011 0.000 0.970 60 K CB 0.023 32.532 32.500 0.014 0.000 0.755 60 K HN -0.582 7.676 8.250 0.013 0.000 0.465 61 A N -1.738 121.097 122.820 0.025 0.000 1.968 61 A HA -0.136 4.210 4.320 0.044 0.000 0.217 61 A C 0.746 178.344 177.584 0.024 0.000 1.169 61 A CA 2.185 54.242 52.037 0.032 0.000 0.638 61 A CB 0.052 19.069 19.000 0.029 0.000 0.812 61 A HN 0.416 8.453 8.150 0.022 0.126 0.446 62 R N -1.976 118.534 120.500 0.016 0.000 2.080 62 R HA -0.150 4.198 4.340 0.014 0.000 0.222 62 R C 0.021 176.328 176.300 0.011 0.000 1.107 62 R CA 0.562 56.670 56.100 0.013 0.000 0.980 62 R CB 1.319 31.624 30.300 0.008 0.000 0.879 62 R HN -0.643 7.524 8.270 0.014 0.111 0.439 63 A N -1.136 121.689 122.820 0.008 0.000 1.375 63 A HA -0.218 4.101 4.320 -0.002 0.000 0.205 63 A C -0.262 177.323 177.584 0.002 0.000 1.112 63 A CA 0.756 52.795 52.037 0.002 0.000 0.710 63 A CB -0.406 18.596 19.000 0.003 0.000 1.151 63 A HN -0.584 7.571 8.150 0.008 0.000 0.152 64 L N 1.607 122.829 121.223 -0.002 0.000 2.779 64 L HA 0.094 4.435 4.340 0.001 0.000 0.239 64 L C 0.397 177.265 176.870 -0.003 0.000 1.245 64 L CA 0.143 54.982 54.840 -0.001 0.000 1.064 64 L CB -2.005 40.052 42.059 -0.002 0.000 1.350 64 L HN 0.381 8.609 8.230 -0.004 0.000 0.455 65 G N -3.751 105.046 108.800 -0.004 0.000 3.758 65 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.206 65 G HA3 -0.217 3.737 3.960 -0.009 0.000 0.206 65 G C -0.911 173.982 174.900 -0.012 0.000 0.946 65 G CA 0.113 45.209 45.100 -0.006 0.000 0.885 65 G HN -0.090 8.071 8.290 -0.003 0.127 0.392 66 V N 3.058 122.960 119.914 -0.019 0.000 2.843 66 V HA 0.084 4.174 4.120 -0.051 0.000 0.305 66 V C -1.630 174.453 176.094 -0.017 0.000 1.065 66 V CA -1.878 60.401 62.300 -0.036 0.000 1.116 66 V CB 0.195 31.992 31.823 -0.044 0.000 0.968 66 V HN -0.311 7.869 8.190 -0.016 0.000 0.487 67 P HA 0.213 4.660 4.420 0.046 0.000 0.292 67 P C -1.392 175.951 177.300 0.071 0.000 1.287 67 P CA -0.687 62.434 63.100 0.036 0.000 0.800 67 P CB 0.819 32.562 31.700 0.071 0.000 0.945 68 T N -1.230 113.382 114.554 0.095 0.000 2.859 68 T HA 0.333 4.763 4.350 0.133 0.000 0.281 68 T C -0.542 174.260 174.700 0.170 0.000 1.005 68 T CA -2.062 60.112 62.100 0.123 0.000 1.025 68 T CB 1.702 70.620 68.868 0.083 0.000 0.977 68 T HN -0.034 8.255 8.240 0.081 0.000 0.458 69 L N 4.045 125.405 121.223 0.229 0.000 2.265 69 L HA 0.315 4.778 4.340 0.204 0.000 0.289 69 L C -0.295 176.693 176.870 0.197 0.000 1.033 69 L CA -1.631 53.363 54.840 0.257 0.000 0.814 69 L CB 1.312 43.626 42.059 0.424 0.000 1.203 69 L HN 0.174 8.641 8.230 0.250 -0.087 0.423 70 T N 7.664 122.297 114.554 0.132 0.000 2.871 70 T HA -0.202 4.184 4.350 0.060 0.000 0.296 70 T C 0.333 175.059 174.700 0.042 0.000 0.998 70 T CA 1.461 63.605 62.100 0.074 0.000 1.162 70 T CB 0.277 69.178 68.868 0.055 0.000 0.947 70 T HN 0.598 8.914 8.240 0.127 0.000 0.536 71 E N 6.801 127.002 120.200 0.001 0.000 2.274 71 E HA -0.345 3.908 4.350 -0.162 0.000 0.194 71 E C 1.360 177.946 176.600 -0.023 0.000 0.996 71 E CA 3.040 59.402 56.400 -0.064 0.000 0.840 71 E CB 0.229 29.897 29.700 -0.053 0.000 0.772 71 E HN 0.113 8.515 8.360 0.011 -0.035 0.491 72 E N -1.055 119.145 120.200 0.000 0.000 2.049 72 E HA -0.391 3.978 4.350 0.032 0.000 0.198 72 E C 2.334 178.969 176.600 0.057 0.000 1.007 72 E CA 3.511 59.927 56.400 0.028 0.000 0.809 72 E CB -1.188 28.518 29.700 0.009 0.000 0.749 72 E HN 0.336 8.656 8.360 -0.003 0.038 0.450 73 E N -1.092 119.130 120.200 0.036 0.000 2.097 73 E HA -0.324 4.051 4.350 0.042 0.000 0.196 73 E C 2.247 178.853 176.600 0.011 0.000 1.000 73 E CA 2.710 59.133 56.400 0.038 0.000 0.804 73 E CB -0.338 29.397 29.700 0.059 0.000 0.740 73 E HN -0.416 7.964 8.360 0.033 0.000 0.454 74 L N -1.405 119.784 121.223 -0.058 0.000 2.093 74 L HA -0.318 3.940 4.340 -0.137 0.000 0.208 74 L C 1.834 178.662 176.870 -0.070 0.000 1.085 74 L CA 2.954 57.698 54.840 -0.160 0.000 0.755 74 L CB -0.376 41.418 42.059 -0.442 0.000 0.904 74 L HN -0.820 7.275 8.230 -0.072 0.092 0.435 75 Y N -1.203 119.029 120.300 -0.113 0.000 2.293 75 Y HA -0.451 4.051 4.550 -0.080 0.000 0.291 75 Y C 1.697 177.567 175.900 -0.050 0.000 1.137 75 Y CA 4.103 62.157 58.100 -0.076 0.000 1.202 75 Y CB 0.241 38.664 38.460 -0.063 0.000 0.990 75 Y HN 0.147 8.393 8.280 0.124 0.109 0.537 76 R N -0.210 120.340 120.500 0.083 0.000 2.072 76 R HA -0.330 4.046 4.340 0.061 0.000 0.221 76 R C 2.001 178.286 176.300 -0.025 0.000 1.166 76 R CA 3.652 59.774 56.100 0.038 0.000 0.917 76 R CB -0.077 30.250 30.300 0.044 0.000 0.815 76 R HN 0.154 8.362 8.270 0.098 0.121 0.444 77 L N -1.615 119.597 121.223 -0.019 0.000 2.270 77 L HA -0.393 3.936 4.340 -0.020 0.000 0.217 77 L C 2.684 179.516 176.870 -0.062 0.000 1.107 77 L CA 2.745 57.568 54.840 -0.027 0.000 0.772 77 L CB -0.515 41.541 42.059 -0.006 0.000 0.902 77 L HN -0.478 7.752 8.230 -0.000 0.000 0.439 78 L N -1.093 120.064 121.223 -0.110 0.000 1.948 78 L HA -0.434 3.835 4.340 -0.119 0.000 0.212 78 L C 1.594 178.369 176.870 -0.159 0.000 1.074 78 L CA 3.625 58.368 54.840 -0.162 0.000 0.753 78 L CB -0.412 41.477 42.059 -0.283 0.000 0.888 78 L HN -0.624 7.496 8.230 -0.111 0.044 0.432 79 E N -0.673 119.407 120.200 -0.200 0.000 2.031 79 E HA -0.409 3.855 4.350 -0.143 0.000 0.193 79 E C 2.788 179.342 176.600 -0.075 0.000 0.994 79 E CA 2.768 59.084 56.400 -0.140 0.000 0.800 79 E CB -0.639 28.986 29.700 -0.125 0.000 0.752 79 E HN -0.578 7.623 8.360 -0.264 0.000 0.447 80 A N -2.125 120.662 122.820 -0.056 0.000 2.194 80 A HA -0.182 4.124 4.320 -0.024 0.000 0.220 80 A C 1.000 178.566 177.584 -0.032 0.000 1.162 80 A CA 2.443 54.462 52.037 -0.031 0.000 0.674 80 A CB -0.473 18.516 19.000 -0.018 0.000 0.789 80 A HN 0.161 8.275 8.150 -0.060 0.000 0.470 81 R N -4.234 116.240 120.500 -0.044 0.000 2.225 81 R HA 0.121 4.445 4.340 -0.026 0.000 0.194 81 R C 2.001 178.277 176.300 -0.040 0.000 0.949 81 R CA 1.238 57.316 56.100 -0.036 0.000 1.088 81 R CB 1.506 31.785 30.300 -0.034 0.000 1.106 81 R HN -0.378 7.634 8.270 -0.061 0.222 0.566 82 T N -0.143 114.376 114.554 -0.057 0.000 2.737 82 T HA -0.160 4.162 4.350 -0.046 0.000 0.265 82 T C 1.179 175.853 174.700 -0.043 0.000 1.038 82 T CA 2.915 64.982 62.100 -0.055 0.000 1.144 82 T CB 0.747 69.568 68.868 -0.080 0.000 0.866 82 T HN 0.340 8.337 8.240 -0.073 0.199 0.434 83 G N -0.525 108.249 108.800 -0.043 0.000 2.132 83 G HA2 -0.387 3.557 3.960 -0.027 0.000 0.234 83 G HA3 -0.387 3.558 3.960 -0.025 0.000 0.234 83 G C -1.544 173.338 174.900 -0.029 0.000 0.989 83 G CA 0.079 45.161 45.100 -0.030 0.000 0.676 83 G HN 0.071 8.212 8.290 -0.053 0.117 0.522 84 K N -2.473 117.903 120.400 -0.039 0.000 2.555 84 K HA 0.196 4.503 4.320 -0.022 0.000 0.279 84 K C -1.775 174.800 176.600 -0.042 0.000 0.986 84 K CA -1.800 54.468 56.287 -0.032 0.000 0.880 84 K CB 2.436 34.919 32.500 -0.028 0.000 1.474 84 K HN -0.535 7.643 8.250 -0.053 0.041 0.433 85 K N 0.124 120.509 120.400 -0.025 0.000 2.436 85 K HA -0.030 4.444 4.320 -0.016 -0.163 0.275 85 K C 0.342 176.918 176.600 -0.040 0.000 0.999 85 K CA 0.712 56.988 56.287 -0.018 0.000 0.980 85 K CB -0.178 32.326 32.500 0.007 0.000 0.919 85 K HN 0.185 8.426 8.250 -0.016 0.000 0.484 86 A N 4.997 127.779 122.820 -0.064 0.000 2.067 86 A HA -0.099 4.160 4.320 -0.101 0.000 0.217 86 A C 0.605 178.183 177.584 -0.011 0.000 1.156 86 A CA 2.182 54.165 52.037 -0.089 0.000 0.683 86 A CB 0.153 19.018 19.000 -0.224 0.000 0.808 86 A HN 0.294 8.577 8.150 -0.056 -0.167 0.455 87 E N -2.492 117.727 120.200 0.030 0.000 2.230 87 E HA -0.167 4.206 4.350 0.038 0.000 0.192 87 E C -0.695 175.914 176.600 0.016 0.000 0.987 87 E CA 0.228 56.650 56.400 0.037 0.000 0.841 87 E CB 0.152 29.884 29.700 0.053 0.000 0.783 87 E HN -0.059 8.296 8.360 0.043 0.031 0.481 88 E N -5.921 114.284 120.200 0.008 0.000 2.868 88 E HA -0.259 4.091 4.350 -0.001 0.000 0.278 88 E C -1.626 174.978 176.600 0.006 0.000 1.009 88 E CA 0.863 57.264 56.400 0.002 0.000 0.856 88 E CB -1.290 28.409 29.700 -0.002 0.000 1.428 88 E HN 0.202 8.469 8.360 0.008 0.098 0.423 89 L N -10.206 111.024 121.223 0.011 0.000 3.372 89 L HA 0.271 4.615 4.340 0.007 0.000 0.223 89 L C -0.326 176.552 176.870 0.013 0.000 1.487 89 L CA -0.387 54.459 54.840 0.010 0.000 1.630 89 L CB -0.077 41.988 42.059 0.010 0.000 1.669 89 L HN -0.832 7.382 8.230 0.016 0.026 0.524 90 V N -1.498 118.424 119.914 0.013 0.000 0.654 90 V HA -0.492 3.635 4.120 0.011 0.000 0.092 90 V C 0.753 176.853 176.094 0.010 0.000 1.273 90 V CA 2.279 64.587 62.300 0.013 0.000 3.214 90 V CB -1.354 30.481 31.823 0.019 0.000 0.444 90 V HN 0.102 8.299 8.190 0.012 0.000 0.438 91 G N -1.909 106.897 108.800 0.010 0.000 2.198 91 G HA2 -0.133 3.830 3.960 0.006 0.000 0.057 91 G HA3 -0.133 3.831 3.960 0.006 0.000 0.057 91 G C -2.678 172.227 174.900 0.008 0.000 0.803 91 G CA 0.108 45.212 45.100 0.007 0.000 1.140 91 G HN -0.008 8.272 8.290 0.013 0.018 0.405 92 S N 0.000 115.705 115.700 0.008 0.000 2.498 92 S HA 0.000 4.476 4.470 0.009 0.000 0.327 92 S CA 0.000 58.205 58.200 0.008 0.000 1.107 92 S CB 0.000 63.203 63.200 0.005 0.000 0.593 92 S HN 0.000 8.314 8.310 0.007 0.000 0.517