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 1dv5_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADEAIKNGVL DILADLTGSD DVKKNLDLNL FETGLLDSMG TVQLLLELQS DATA SEQUENCE QFGVDAPVSE FDRKEWDTPN KIIAKVEQAQ 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 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 2 A C 0.000 177.588 177.584 0.006 0.000 1.274 2 A CA 0.000 52.042 52.037 0.009 0.000 0.836 2 A CB 0.000 19.015 19.000 0.026 0.000 0.831 3 D N -0.449 119.949 120.400 -0.003 0.000 2.549 3 D HA 0.149 4.790 4.640 0.001 0.000 0.270 3 D C 0.302 176.610 176.300 0.012 0.000 1.181 3 D CA -0.642 53.357 54.000 -0.002 0.000 1.070 3 D CB 1.394 42.185 40.800 -0.016 0.000 1.154 3 D HN 0.086 8.447 8.370 -0.015 0.000 0.602 4 E N -0.422 119.785 120.200 0.012 0.000 2.511 4 E HA -0.116 4.253 4.350 0.033 0.000 0.196 4 E C 0.972 177.591 176.600 0.031 0.000 1.066 4 E CA 0.999 57.413 56.400 0.024 0.000 0.871 4 E CB 0.111 29.822 29.700 0.017 0.000 0.863 4 E HN 0.331 8.694 8.360 0.006 0.000 0.520 5 A N -1.221 121.606 122.820 0.011 0.000 2.168 5 A HA -0.121 4.209 4.320 0.016 0.000 0.215 5 A C 1.041 178.642 177.584 0.029 0.000 1.152 5 A CA 2.250 54.288 52.037 0.001 0.000 0.716 5 A CB -0.673 18.301 19.000 -0.042 0.000 0.794 5 A HN 0.394 8.471 8.150 -0.003 0.070 0.465 6 I N -2.777 117.836 120.570 0.073 0.000 2.429 6 I HA -0.500 3.855 4.170 0.309 0.000 0.247 6 I C 1.321 177.632 176.117 0.323 0.000 1.099 6 I CA 2.998 64.463 61.300 0.275 0.000 1.422 6 I CB 0.393 38.536 38.000 0.239 0.000 1.112 6 I HN -0.534 7.557 8.210 0.052 0.150 0.430 7 K N -0.433 120.064 120.400 0.161 0.000 2.097 7 K HA -0.416 3.963 4.320 0.098 0.000 0.205 7 K C 2.098 178.753 176.600 0.091 0.000 1.050 7 K CA 3.896 60.244 56.287 0.103 0.000 0.938 7 K CB -0.292 32.243 32.500 0.059 0.000 0.718 7 K HN -0.179 8.140 8.250 0.116 0.000 0.442 8 N N -0.981 117.774 118.700 0.091 0.000 2.092 8 N HA -0.130 4.643 4.740 0.056 0.000 0.189 8 N C 2.020 177.591 175.510 0.101 0.000 1.040 8 N CA 2.809 55.903 53.050 0.073 0.000 0.845 8 N CB -0.316 38.203 38.487 0.053 0.000 1.017 8 N HN 0.017 8.340 8.380 0.088 0.111 0.426 9 G N 0.226 109.114 108.800 0.147 0.000 2.513 9 G HA2 -0.347 3.694 3.960 0.136 0.000 0.219 9 G HA3 -0.347 3.857 3.960 0.269 -0.083 0.219 9 G C 1.684 176.716 174.900 0.219 0.000 1.160 9 G CA 2.359 47.581 45.100 0.203 0.000 0.767 9 G HN -0.344 7.911 8.290 0.137 0.118 0.571 10 V N 2.888 122.939 119.914 0.228 0.000 2.255 10 V HA -0.494 3.584 4.120 -0.070 0.000 0.247 10 V C 1.941 178.048 176.094 0.023 0.000 1.051 10 V CA 4.788 67.102 62.300 0.023 0.000 1.018 10 V CB -0.029 31.753 31.823 -0.069 0.000 0.641 10 V HN 0.100 8.363 8.190 0.306 0.111 0.445 11 L N -1.193 120.056 121.223 0.042 0.000 2.017 11 L HA -0.477 3.874 4.340 0.019 0.000 0.208 11 L C 1.737 178.628 176.870 0.036 0.000 1.073 11 L CA 3.082 57.941 54.840 0.030 0.000 0.745 11 L CB -0.583 41.494 42.059 0.029 0.000 0.894 11 L HN -0.641 7.562 8.230 0.061 0.064 0.432 12 D N -0.171 120.259 120.400 0.050 0.000 2.104 12 D HA -0.308 4.353 4.640 0.036 0.000 0.194 12 D C 2.621 178.947 176.300 0.045 0.000 0.994 12 D CA 3.814 57.842 54.000 0.047 0.000 0.830 12 D CB 0.145 40.978 40.800 0.056 0.000 0.959 12 D HN 0.671 8.891 8.370 0.064 0.190 0.452 13 I N -1.449 119.155 120.570 0.057 0.000 2.916 13 I HA -0.351 3.847 4.170 0.047 0.000 0.267 13 I C 1.680 177.813 176.117 0.027 0.000 1.263 13 I CA 2.563 63.892 61.300 0.048 0.000 1.471 13 I CB 0.044 38.085 38.000 0.067 0.000 1.089 13 I HN 0.726 8.849 8.210 0.077 0.133 0.468 14 L N 0.373 121.610 121.223 0.024 0.000 2.062 14 L HA -0.173 4.179 4.340 0.020 0.000 0.202 14 L C 1.439 178.321 176.870 0.021 0.000 1.079 14 L CA 2.668 57.520 54.840 0.021 0.000 0.755 14 L CB -1.102 40.969 42.059 0.020 0.000 0.913 14 L HN -0.398 7.708 8.230 0.028 0.140 0.445 15 A N -0.878 121.955 122.820 0.021 0.000 2.032 15 A HA -0.286 4.044 4.320 0.016 0.000 0.221 15 A C 2.567 180.159 177.584 0.015 0.000 1.165 15 A CA 2.824 54.872 52.037 0.017 0.000 0.645 15 A CB -0.658 18.352 19.000 0.018 0.000 0.807 15 A HN 0.492 8.655 8.150 0.023 0.000 0.453 16 D N -2.174 118.237 120.400 0.017 0.000 2.123 16 D HA -0.195 4.453 4.640 0.013 0.000 0.200 16 D C 2.136 178.442 176.300 0.010 0.000 0.976 16 D CA 2.710 56.719 54.000 0.015 0.000 0.831 16 D CB 0.256 41.069 40.800 0.021 0.000 0.974 16 D HN -0.298 8.063 8.370 0.022 0.022 0.469 17 L N -1.670 119.559 121.223 0.010 0.000 1.976 17 L HA -0.306 4.035 4.340 0.002 0.000 0.209 17 L C 1.718 178.585 176.870 -0.004 0.000 1.071 17 L CA 2.784 57.626 54.840 0.003 0.000 0.746 17 L CB 0.056 42.119 42.059 0.006 0.000 0.890 17 L HN -0.571 7.564 8.230 0.015 0.104 0.432 18 T N -6.102 108.451 114.554 -0.001 0.000 2.849 18 T HA -0.266 4.073 4.350 -0.019 0.000 0.270 18 T C 1.421 176.117 174.700 -0.007 0.000 1.066 18 T CA 1.999 64.095 62.100 -0.007 0.000 1.130 18 T CB 0.278 69.147 68.868 0.002 0.000 0.864 18 T HN -0.168 8.076 8.240 0.006 0.000 0.481 19 G N 0.445 109.244 108.800 -0.001 0.000 2.143 19 G HA2 -0.359 3.669 3.960 0.002 0.000 0.248 19 G HA3 -0.359 3.599 3.960 -0.004 0.000 0.248 19 G C -0.798 174.102 174.900 0.001 0.000 0.991 19 G CA 0.554 45.653 45.100 -0.000 0.000 0.689 19 G HN -0.245 7.915 8.290 0.003 0.132 0.522 20 S N -1.105 114.597 115.700 0.003 0.000 2.704 20 S HA 0.155 4.627 4.470 0.004 0.000 0.296 20 S C -1.698 172.906 174.600 0.008 0.000 1.138 20 S CA -0.837 57.366 58.200 0.004 0.000 0.875 20 S CB 3.019 66.221 63.200 0.003 0.000 1.151 20 S HN -0.631 7.642 8.310 0.004 0.040 0.500 21 D N 0.184 120.588 120.400 0.008 0.000 2.483 21 D HA 0.179 4.825 4.640 0.010 0.000 0.281 21 D C -1.473 174.832 176.300 0.010 0.000 1.174 21 D CA -0.180 53.826 54.000 0.009 0.000 0.938 21 D CB -0.195 40.610 40.800 0.008 0.000 1.002 21 D HN 0.297 8.671 8.370 0.007 0.000 0.501 22 D N 2.509 122.915 120.400 0.011 0.000 2.409 22 D HA -0.034 4.613 4.640 0.011 0.000 0.301 22 D C -0.316 175.992 176.300 0.014 0.000 1.095 22 D CA 0.918 54.925 54.000 0.012 0.000 0.929 22 D CB 2.450 43.258 40.800 0.013 0.000 1.623 22 D HN -0.051 8.327 8.370 0.012 0.000 0.506 23 V N 0.210 120.133 119.914 0.016 0.000 2.667 23 V HA -0.244 3.998 4.120 0.017 -0.112 0.252 23 V C 0.941 177.044 176.094 0.015 0.000 1.065 23 V CA 1.328 63.638 62.300 0.018 0.000 1.083 23 V CB -0.036 31.801 31.823 0.022 0.000 0.692 23 V HN -0.080 8.119 8.190 0.016 0.000 0.468 24 K N -3.655 116.754 120.400 0.015 0.000 2.286 24 K HA -0.313 4.017 4.320 0.016 0.000 0.203 24 K C 0.656 177.263 176.600 0.012 0.000 1.045 24 K CA 2.411 58.707 56.287 0.015 0.000 0.935 24 K CB -0.365 32.143 32.500 0.014 0.000 0.737 24 K HN 0.101 8.345 8.250 0.015 0.015 0.460 25 K N -2.314 118.092 120.400 0.011 0.000 2.386 25 K HA -0.012 4.313 4.320 0.008 0.000 0.237 25 K C 0.452 177.057 176.600 0.007 0.000 1.122 25 K CA -0.157 56.135 56.287 0.009 0.000 0.838 25 K CB 1.338 33.843 32.500 0.008 0.000 1.364 25 K HN -0.732 7.366 8.250 0.011 0.159 0.440 26 N N 1.729 120.434 118.700 0.008 0.000 2.356 26 N HA -0.191 4.553 4.740 0.005 0.000 0.252 26 N C -0.919 174.595 175.510 0.006 0.000 1.241 26 N CA 1.482 54.536 53.050 0.007 0.000 0.861 26 N CB 0.607 39.100 38.487 0.010 0.000 1.075 26 N HN -0.410 7.976 8.380 0.009 0.000 0.461 27 L N -1.810 119.414 121.223 0.002 0.000 3.017 27 L HA 0.185 4.524 4.340 -0.001 0.000 0.255 27 L C -0.883 175.983 176.870 -0.007 0.000 1.247 27 L CA -0.058 54.780 54.840 -0.003 0.000 1.038 27 L CB -0.190 41.865 42.059 -0.007 0.000 1.380 27 L HN 0.136 8.366 8.230 0.001 0.000 0.548 28 D N -2.085 118.315 120.400 0.000 0.000 3.091 28 D HA 0.035 4.672 4.640 -0.006 0.000 0.306 28 D C -1.148 175.159 176.300 0.013 0.000 1.660 28 D CA 0.446 54.446 54.000 -0.000 0.000 0.795 28 D CB 0.895 41.693 40.800 -0.005 0.000 1.331 28 D HN -0.263 8.041 8.370 0.006 0.069 0.490 29 L N 1.343 122.579 121.223 0.020 0.000 2.312 29 L HA 0.122 4.478 4.340 0.028 0.000 0.287 29 L C -0.727 176.175 176.870 0.052 0.000 1.091 29 L CA -0.097 54.761 54.840 0.031 0.000 0.846 29 L CB 0.242 42.317 42.059 0.027 0.000 1.219 29 L HN -0.406 7.835 8.230 0.018 0.000 0.439 30 N N 5.627 124.363 118.700 0.060 0.000 2.132 30 N HA -0.329 4.713 4.740 0.096 -0.244 0.280 30 N C 0.405 175.998 175.510 0.138 0.000 1.318 30 N CA 1.604 54.714 53.050 0.099 0.000 0.822 30 N CB 0.053 38.598 38.487 0.096 0.000 1.058 30 N HN 0.129 8.536 8.380 0.046 0.000 0.489 31 L N 1.115 122.469 121.223 0.218 0.000 2.591 31 L HA -0.036 4.373 4.340 0.114 0.000 0.228 31 L C -0.089 176.917 176.870 0.226 0.000 1.133 31 L CA 1.853 56.823 54.840 0.216 0.000 0.880 31 L CB -0.202 42.002 42.059 0.242 0.000 1.033 31 L HN 1.103 9.512 8.230 0.247 -0.031 0.450 32 F N -1.762 118.215 119.950 0.045 0.000 2.549 32 F HA 0.219 4.947 4.527 0.045 -0.173 0.275 32 F C 2.495 178.315 175.800 0.033 0.000 0.990 32 F CA 1.205 59.233 58.000 0.046 0.000 1.274 32 F CB 1.749 40.786 39.000 0.061 0.000 1.064 32 F HN -0.642 8.007 8.300 0.436 -0.088 0.715 33 E N -0.761 119.576 120.200 0.229 0.000 2.409 33 E HA -0.186 4.239 4.350 0.124 0.000 0.198 33 E C 0.976 177.623 176.600 0.079 0.000 1.024 33 E CA 2.636 59.111 56.400 0.126 0.000 0.861 33 E CB -0.135 29.623 29.700 0.096 0.000 0.788 33 E HN 0.293 8.803 8.360 0.251 0.000 0.521 34 T N -2.801 111.799 114.554 0.076 0.000 3.057 34 T HA 0.045 4.417 4.350 0.036 0.000 0.254 34 T C 0.735 175.446 174.700 0.018 0.000 1.094 34 T CA 1.104 63.229 62.100 0.042 0.000 1.088 34 T CB 1.113 70.006 68.868 0.043 0.000 0.934 34 T HN -0.561 7.694 8.240 0.104 0.048 0.497 35 G N 0.308 109.112 108.800 0.007 0.000 2.205 35 G HA2 -0.388 3.544 3.960 -0.046 0.000 0.261 35 G HA3 -0.388 3.562 3.960 -0.018 0.000 0.261 35 G C 0.226 175.091 174.900 -0.058 0.000 0.980 35 G CA 0.909 45.991 45.100 -0.030 0.000 0.632 35 G HN -0.324 7.807 8.290 0.026 0.174 0.533 36 L N -0.279 120.921 121.223 -0.040 0.000 2.043 36 L HA -0.350 3.969 4.340 -0.035 0.000 0.212 36 L C 0.045 176.859 176.870 -0.092 0.000 1.075 36 L CA 2.141 56.956 54.840 -0.043 0.000 0.752 36 L CB 0.098 42.151 42.059 -0.010 0.000 0.891 36 L HN -0.017 8.115 8.230 -0.012 0.090 0.432 37 L N -5.045 116.076 121.223 -0.171 0.000 2.271 37 L HA 0.046 4.257 4.340 -0.214 0.000 0.265 37 L C -1.348 175.189 176.870 -0.556 0.000 1.013 37 L CA 0.094 54.743 54.840 -0.319 0.000 0.820 37 L CB 2.650 44.530 42.059 -0.299 0.000 1.352 37 L HN -0.075 7.965 8.230 -0.157 0.095 0.443 38 D N -2.257 117.779 120.400 -0.606 0.000 2.464 38 D HA 0.106 4.366 4.640 -0.634 0.000 0.272 38 D C -0.107 175.929 176.300 -0.440 0.000 1.224 38 D CA 1.446 55.126 54.000 -0.533 0.000 1.118 38 D CB 1.745 42.412 40.800 -0.222 0.000 1.710 38 D HN 0.215 8.311 8.370 -0.457 0.000 0.479 39 S N -3.004 112.564 115.700 -0.219 0.000 3.763 39 S HA -0.084 4.486 4.470 0.168 0.000 0.118 39 S C 0.254 174.862 174.600 0.014 0.000 0.813 39 S CA 0.600 58.808 58.200 0.014 0.000 1.439 39 S CB -0.184 63.049 63.200 0.055 0.000 1.237 39 S HN -0.486 7.702 8.310 -0.203 0.000 0.332 40 M N 2.523 122.106 119.600 -0.029 0.000 2.267 40 M HA -0.132 4.342 4.480 -0.010 0.000 0.263 40 M C 1.127 177.415 176.300 -0.019 0.000 1.063 40 M CA 2.830 58.117 55.300 -0.021 0.000 1.090 40 M CB -0.157 32.425 32.600 -0.031 0.000 1.392 40 M HN 0.256 8.514 8.290 -0.052 0.000 0.422 41 G N -2.997 105.782 108.800 -0.035 0.000 2.480 41 G HA2 -0.340 3.606 3.960 -0.024 0.000 0.216 41 G HA3 -0.340 3.597 3.960 -0.039 0.000 0.216 41 G C 1.091 175.990 174.900 -0.002 0.000 1.200 41 G CA 2.270 47.355 45.100 -0.025 0.000 0.782 41 G HN 0.194 8.425 8.290 -0.065 0.019 0.554 42 T N 4.782 119.353 114.554 0.028 0.000 2.685 42 T HA -0.467 3.881 4.350 -0.004 0.000 0.268 42 T C 1.982 176.658 174.700 -0.039 0.000 1.034 42 T CA 4.184 66.289 62.100 0.009 0.000 1.149 42 T CB -0.145 68.772 68.868 0.082 0.000 0.860 42 T HN -0.702 7.569 8.240 0.051 0.000 0.449 43 V N 0.295 120.203 119.914 -0.010 0.000 2.278 43 V HA -0.581 3.521 4.120 -0.031 0.000 0.251 43 V C 1.475 177.553 176.094 -0.026 0.000 1.062 43 V CA 4.970 67.257 62.300 -0.021 0.000 1.038 43 V CB -0.288 31.530 31.823 -0.009 0.000 0.646 43 V HN -0.644 7.557 8.190 0.015 -0.002 0.447 44 Q N -0.737 119.053 119.800 -0.017 0.000 1.990 44 Q HA -0.293 4.043 4.340 -0.007 0.000 0.200 44 Q C 2.386 178.378 176.000 -0.013 0.000 0.980 44 Q CA 3.148 58.945 55.803 -0.011 0.000 0.832 44 Q CB -0.067 28.668 28.738 -0.006 0.000 0.897 44 Q HN -0.578 7.601 8.270 -0.014 0.083 0.427 45 L N 0.278 121.489 121.223 -0.019 0.000 2.064 45 L HA -0.388 3.946 4.340 -0.010 0.000 0.216 45 L C 1.961 178.801 176.870 -0.049 0.000 1.077 45 L CA 3.279 58.102 54.840 -0.027 0.000 0.766 45 L CB -0.559 41.486 42.059 -0.024 0.000 0.890 45 L HN -0.022 8.198 8.230 -0.016 0.000 0.435 46 L N -2.597 118.581 121.223 -0.076 0.000 2.042 46 L HA -0.409 3.861 4.340 -0.116 0.000 0.210 46 L C 2.155 179.010 176.870 -0.026 0.000 1.076 46 L CA 3.136 57.921 54.840 -0.091 0.000 0.749 46 L CB -0.370 41.608 42.059 -0.136 0.000 0.893 46 L HN 0.539 8.605 8.230 -0.080 0.115 0.432 47 L N -2.672 118.545 121.223 -0.010 0.000 2.043 47 L HA -0.367 3.981 4.340 0.014 0.000 0.212 47 L C 2.380 179.279 176.870 0.049 0.000 1.075 47 L CA 3.083 57.932 54.840 0.016 0.000 0.752 47 L CB -1.456 40.609 42.059 0.012 0.000 0.891 47 L HN -0.124 7.990 8.230 -0.019 0.104 0.432 48 E N -2.081 118.154 120.200 0.059 0.000 2.299 48 E HA -0.080 4.345 4.350 0.124 0.000 0.193 48 E C 2.240 178.979 176.600 0.232 0.000 0.998 48 E CA 2.054 58.531 56.400 0.128 0.000 0.851 48 E CB 0.292 30.064 29.700 0.119 0.000 0.795 48 E HN -0.552 7.736 8.360 0.032 0.092 0.492 49 L N -0.594 120.686 121.223 0.094 0.000 2.554 49 L HA -0.030 4.331 4.340 0.036 0.000 0.226 49 L C 0.883 177.863 176.870 0.182 0.000 1.137 49 L CA 1.288 56.152 54.840 0.039 0.000 0.863 49 L CB 0.541 42.498 42.059 -0.169 0.000 0.985 49 L HN 0.110 8.089 8.230 0.023 0.264 0.451 50 Q N -3.034 116.849 119.800 0.139 0.000 2.179 50 Q HA 0.126 4.586 4.340 0.122 -0.046 0.213 50 Q C 0.567 176.631 176.000 0.107 0.000 0.833 50 Q CA 0.358 56.225 55.803 0.108 0.000 0.990 50 Q CB -0.103 28.666 28.738 0.052 0.000 1.132 50 Q HN 0.273 8.433 8.270 0.110 0.177 0.493 51 S N 0.155 115.942 115.700 0.145 0.000 2.979 51 S HA 0.064 4.569 4.470 0.059 0.000 0.243 51 S C 0.917 175.546 174.600 0.048 0.000 1.036 51 S CA 1.297 59.548 58.200 0.086 0.000 0.846 51 S CB 1.443 64.686 63.200 0.073 0.000 0.806 51 S HN -0.492 7.789 8.310 0.228 0.166 0.568 52 Q N -0.010 119.823 119.800 0.055 0.000 2.269 52 Q HA -0.134 4.089 4.340 -0.196 0.000 0.201 52 Q C 0.841 176.565 176.000 -0.460 0.000 0.946 52 Q CA 2.244 57.891 55.803 -0.261 0.000 0.877 52 Q CB 0.823 29.285 28.738 -0.461 0.000 0.963 52 Q HN -0.456 7.941 8.270 0.211 0.000 0.472 53 F N -4.673 115.288 119.950 0.018 0.000 2.728 53 F HA 0.287 4.972 4.527 0.019 -0.147 0.314 53 F C -0.022 175.791 175.800 0.023 0.000 1.094 53 F CA -0.913 57.100 58.000 0.022 0.000 1.217 53 F CB 1.321 40.340 39.000 0.031 0.000 1.056 53 F HN -0.888 7.705 8.300 0.521 0.020 0.577 54 G N 0.445 109.366 108.800 0.202 0.000 2.422 54 G HA2 -0.454 3.672 3.960 0.103 0.000 0.301 54 G HA3 -0.454 3.556 3.960 0.084 0.000 0.301 54 G C 0.321 175.292 174.900 0.118 0.000 0.981 54 G CA 0.912 46.084 45.100 0.121 0.000 0.994 54 G HN -0.356 7.983 8.290 0.208 0.075 0.514 55 V N -3.106 116.893 119.914 0.142 0.000 3.237 55 V HA -0.176 4.012 4.120 0.113 0.000 0.305 55 V C -1.035 175.100 176.094 0.069 0.000 1.096 55 V CA 0.583 62.948 62.300 0.107 0.000 1.130 55 V CB 1.110 32.991 31.823 0.097 0.000 1.048 55 V HN 0.256 8.414 8.190 0.181 0.140 0.484 56 D N 3.539 123.980 120.400 0.068 0.000 2.740 56 D HA 0.095 4.757 4.640 0.037 0.000 0.301 56 D C -1.025 175.308 176.300 0.055 0.000 1.408 56 D CA -0.239 53.792 54.000 0.051 0.000 0.808 56 D CB 0.347 41.179 40.800 0.052 0.000 1.128 56 D HN 0.189 8.610 8.370 0.086 0.000 0.465 57 A N 0.768 123.618 122.820 0.050 0.000 2.483 57 A HA 0.053 4.467 4.320 0.156 0.000 0.238 57 A C -1.401 176.171 177.584 -0.019 0.000 1.070 57 A CA -0.641 51.425 52.037 0.048 0.000 0.770 57 A CB -0.102 18.870 19.000 -0.047 0.000 1.008 57 A HN -0.249 7.875 8.150 0.044 0.052 0.497 58 P HA 0.131 4.594 4.420 0.071 0.000 0.293 58 P C -1.501 175.911 177.300 0.187 0.000 1.298 58 P CA -0.444 62.728 63.100 0.119 0.000 0.757 58 P CB 1.121 32.934 31.700 0.189 0.000 1.262 59 V N -3.400 116.623 119.914 0.181 0.000 3.184 59 V HA -0.067 4.292 4.120 0.398 0.000 0.214 59 V C 1.813 177.781 176.094 -0.211 0.000 1.570 59 V CA 0.671 63.027 62.300 0.094 0.000 1.160 59 V CB 0.716 32.563 31.823 0.040 0.000 1.098 59 V HN -0.286 7.960 8.190 0.094 0.000 0.483 60 S N 1.438 117.076 115.700 -0.103 0.000 2.427 60 S HA -0.256 4.149 4.470 -0.110 0.000 0.261 60 S C 0.231 174.690 174.600 -0.234 0.000 1.091 60 S CA 2.749 60.873 58.200 -0.126 0.000 1.251 60 S CB 0.294 63.459 63.200 -0.059 0.000 1.160 60 S HN -0.320 7.971 8.310 -0.032 0.000 0.436 61 E N -2.231 117.822 120.200 -0.246 0.000 2.956 61 E HA 0.103 4.148 4.350 -0.508 0.000 0.353 61 E C -1.247 175.251 176.600 -0.169 0.000 1.131 61 E CA -0.251 55.969 56.400 -0.300 0.000 0.851 61 E CB 0.155 29.766 29.700 -0.149 0.000 1.500 61 E HN -0.292 7.986 8.360 -0.137 0.000 0.384 62 F N -1.394 118.582 119.950 0.043 0.000 2.234 62 F HA 0.229 4.825 4.527 0.114 0.000 0.292 62 F C -0.076 175.818 175.800 0.157 0.000 1.187 62 F CA -2.106 55.973 58.000 0.132 0.000 1.128 62 F CB 0.264 39.392 39.000 0.212 0.000 1.507 62 F HN -0.569 6.979 8.300 -1.253 0.000 0.512 63 D N 0.506 121.302 120.400 0.661 0.000 2.517 63 D HA 0.088 4.874 4.640 0.244 0.000 0.220 63 D C 0.871 177.446 176.300 0.458 0.000 1.158 63 D CA -0.861 53.358 54.000 0.364 0.000 0.992 63 D CB -0.628 40.250 40.800 0.131 0.000 1.058 63 D HN 0.368 9.131 8.370 0.656 0.000 0.516 64 R N 4.917 125.730 120.500 0.522 0.000 2.185 64 R HA -0.377 4.439 4.340 0.794 0.000 0.247 64 R C 0.818 177.095 176.300 -0.038 0.000 1.159 64 R CA 2.234 58.530 56.100 0.326 0.000 0.988 64 R CB -0.829 29.423 30.300 -0.081 0.000 0.871 64 R HN -0.269 8.217 8.270 0.397 0.022 0.458 65 K N -1.515 118.856 120.400 -0.048 0.000 2.103 65 K HA -0.280 3.953 4.320 -0.145 0.000 0.207 65 K C 1.613 178.117 176.600 -0.159 0.000 1.048 65 K CA 2.625 58.845 56.287 -0.111 0.000 0.930 65 K CB 0.036 32.492 32.500 -0.075 0.000 0.716 65 K HN -0.440 7.911 8.250 0.017 -0.091 0.444 66 E N -1.654 118.400 120.200 -0.244 0.000 2.216 66 E HA -0.133 4.005 4.350 -0.354 0.000 0.192 66 E C 0.471 176.713 176.600 -0.597 0.000 0.988 66 E CA 1.785 57.888 56.400 -0.495 0.000 0.834 66 E CB 0.412 29.671 29.700 -0.734 0.000 0.772 66 E HN 0.221 8.338 8.360 -0.173 0.139 0.479 67 W N -5.283 115.904 121.300 -0.188 0.000 3.223 67 W HA 0.168 4.735 4.660 -0.155 0.000 0.389 67 W C -0.880 175.613 176.519 -0.042 0.000 1.118 67 W CA -1.051 56.192 57.345 -0.170 0.000 1.902 67 W CB -0.192 29.061 29.460 -0.345 0.000 1.094 67 W HN -0.757 7.217 8.180 -0.107 0.142 0.666 68 D N -0.816 119.591 120.400 0.012 0.000 2.277 68 D HA 0.062 4.796 4.640 0.156 0.000 0.209 68 D C -0.491 175.874 176.300 0.108 0.000 0.970 68 D CA 1.426 55.446 54.000 0.033 0.000 0.874 68 D CB 1.469 42.197 40.800 -0.120 0.000 0.982 68 D HN -0.634 7.487 8.370 -0.088 0.196 0.504 69 T N -3.922 110.643 114.554 0.018 0.000 2.942 69 T HA 0.616 4.994 4.350 0.046 0.000 0.289 69 T C -1.171 173.525 174.700 -0.008 0.000 1.044 69 T CA -3.820 58.286 62.100 0.010 0.000 1.023 69 T CB 0.889 69.742 68.868 -0.025 0.000 1.123 69 T HN -0.776 7.436 8.240 -0.046 0.000 0.512 70 P HA -0.054 4.363 4.420 -0.005 0.000 0.217 70 P C 1.108 178.380 177.300 -0.048 0.000 1.154 70 P CA 2.472 65.565 63.100 -0.013 0.000 0.841 70 P CB 0.502 32.203 31.700 0.002 0.000 0.790 71 N N -0.893 117.777 118.700 -0.050 0.000 2.039 71 N HA -0.326 4.382 4.740 -0.053 0.000 0.193 71 N C 1.834 177.278 175.510 -0.111 0.000 1.044 71 N CA 3.485 56.496 53.050 -0.065 0.000 0.847 71 N CB -0.252 38.203 38.487 -0.054 0.000 1.030 71 N HN -0.229 8.128 8.380 -0.037 0.000 0.422 72 K N -1.692 118.626 120.400 -0.136 0.000 2.173 72 K HA -0.306 3.896 4.320 -0.196 0.000 0.207 72 K C 2.482 178.890 176.600 -0.320 0.000 1.046 72 K CA 2.923 59.079 56.287 -0.217 0.000 0.929 72 K CB -0.306 32.059 32.500 -0.226 0.000 0.720 72 K HN -0.093 8.092 8.250 -0.109 0.000 0.453 73 I N 0.067 120.481 120.570 -0.260 0.000 2.296 73 I HA -0.388 3.462 4.170 -0.533 0.000 0.242 73 I C 1.458 177.457 176.117 -0.197 0.000 1.087 73 I CA 3.698 64.828 61.300 -0.284 0.000 1.393 73 I CB 0.433 38.370 38.000 -0.105 0.000 1.093 73 I HN -0.824 7.147 8.210 -0.171 0.137 0.421 74 I N 0.069 120.565 120.570 -0.122 0.000 2.381 74 I HA -0.592 3.533 4.170 -0.075 0.000 0.255 74 I C 1.916 177.983 176.117 -0.084 0.000 1.140 74 I CA 4.182 65.434 61.300 -0.081 0.000 1.404 74 I CB -0.307 37.666 38.000 -0.045 0.000 1.075 74 I HN 0.720 8.735 8.210 -0.102 0.134 0.433 75 A N -1.524 121.221 122.820 -0.125 0.000 1.935 75 A HA -0.118 4.156 4.320 -0.076 0.000 0.214 75 A C 1.355 178.853 177.584 -0.143 0.000 1.178 75 A CA 2.883 54.850 52.037 -0.117 0.000 0.640 75 A CB -0.672 18.252 19.000 -0.127 0.000 0.825 75 A HN 0.406 8.329 8.150 -0.156 0.133 0.447 76 K N -1.239 119.017 120.400 -0.240 0.000 2.148 76 K HA -0.228 3.955 4.320 -0.228 0.000 0.204 76 K C 1.744 178.279 176.600 -0.108 0.000 1.050 76 K CA 2.096 58.217 56.287 -0.277 0.000 0.942 76 K CB -0.481 31.606 32.500 -0.688 0.000 0.724 76 K HN -0.371 7.579 8.250 -0.299 0.120 0.446 77 V N -2.842 117.018 119.914 -0.090 0.000 2.453 77 V HA -0.276 3.850 4.120 0.009 0.000 0.247 77 V C 1.383 177.499 176.094 0.038 0.000 1.048 77 V CA 2.514 64.798 62.300 -0.027 0.000 1.049 77 V CB -0.100 31.645 31.823 -0.129 0.000 0.672 77 V HN 0.206 8.207 8.190 -0.130 0.111 0.457 78 E N -0.882 119.324 120.200 0.009 0.000 2.216 78 E HA -0.182 4.207 4.350 0.065 0.000 0.192 78 E C 1.562 178.171 176.600 0.015 0.000 0.988 78 E CA 2.393 58.810 56.400 0.028 0.000 0.834 78 E CB -0.322 29.383 29.700 0.009 0.000 0.772 78 E HN -0.726 7.524 8.360 -0.030 0.092 0.479 79 Q N -3.069 116.726 119.800 -0.009 0.000 2.217 79 Q HA 0.050 4.389 4.340 -0.001 0.000 0.226 79 Q C -0.936 175.071 176.000 0.012 0.000 0.875 79 Q CA 0.002 55.799 55.803 -0.009 0.000 0.974 79 Q CB -0.267 28.448 28.738 -0.038 0.000 1.079 79 Q HN -0.090 7.941 8.270 -0.033 0.220 0.463 80 A N -2.816 120.026 122.820 0.037 0.000 1.917 80 A HA 0.209 4.561 4.320 0.052 0.000 0.200 80 A C 0.116 177.741 177.584 0.067 0.000 1.671 80 A CA 0.218 52.291 52.037 0.060 0.000 1.034 80 A CB 1.108 20.159 19.000 0.084 0.000 1.057 80 A HN -0.677 7.407 8.150 0.044 0.092 0.507 81 Q N 0.000 119.849 119.800 0.082 0.000 2.315 81 Q HA 0.000 4.395 4.340 0.091 0.000 0.214 81 Q CA 0.000 55.850 55.803 0.078 0.000 1.022 81 Q CB 0.000 28.788 28.738 0.083 0.000 1.108 81 Q HN 0.000 8.325 8.270 0.091 0.000 0.481