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 2k92_1_A DATA FIRST_RESID 1 DATA SEQUENCE STIEERVKKI IGQQLGVKQE EVTNNASFVE DLGADSLDTV ELVMALEEEF DATA SEQUENCE DTEIPDEEAE KITTVQAAID YINGHQA 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 S HA 0.000 4.489 4.470 0.032 0.000 0.000 1 S C 0.000 174.625 174.600 0.041 0.000 0.000 1 S CA 0.000 58.222 58.200 0.037 0.000 0.000 1 S CB 0.000 63.233 63.200 0.056 0.000 0.000 2 T N -0.711 113.872 114.554 0.048 0.000 3.467 2 T HA 0.147 4.767 4.350 0.033 -0.250 0.232 2 T C -0.850 173.891 174.700 0.069 0.000 0.876 2 T CA 0.822 62.947 62.100 0.043 0.000 0.939 2 T CB -0.587 68.296 68.868 0.026 0.000 1.165 2 T HN 0.123 8.393 8.240 0.051 0.000 0.615 3 I N 1.898 122.514 120.570 0.078 0.000 3.366 3 I HA 0.182 4.435 4.170 0.139 0.000 0.267 3 I C 0.815 176.961 176.117 0.049 0.000 1.149 3 I CA 0.019 61.379 61.300 0.101 0.000 1.436 3 I CB 1.850 39.920 38.000 0.117 0.000 1.379 3 I HN -0.276 7.880 8.210 0.058 0.090 0.460 4 E N 1.186 121.403 120.200 0.029 0.000 2.033 4 E HA -0.305 4.051 4.350 0.010 0.000 0.189 4 E C 1.690 178.301 176.600 0.018 0.000 0.979 4 E CA 3.280 59.690 56.400 0.016 0.000 0.802 4 E CB -0.551 29.155 29.700 0.012 0.000 0.763 4 E HN -0.188 8.189 8.360 0.029 0.000 0.449 5 E N -0.889 119.323 120.200 0.021 0.000 2.284 5 E HA -0.377 3.986 4.350 0.020 0.000 0.200 5 E C 2.223 178.834 176.600 0.019 0.000 1.008 5 E CA 2.720 59.132 56.400 0.020 0.000 0.829 5 E CB -1.052 28.660 29.700 0.020 0.000 0.744 5 E HN -0.181 8.193 8.360 0.023 0.000 0.491 6 R N -2.380 118.132 120.500 0.020 0.000 2.175 6 R HA 0.019 4.367 4.340 0.014 0.000 0.202 6 R C 1.577 177.882 176.300 0.008 0.000 1.018 6 R CA 1.799 57.909 56.100 0.017 0.000 1.029 6 R CB 0.070 30.383 30.300 0.022 0.000 0.959 6 R HN -0.262 7.876 8.270 0.026 0.147 0.480 7 V N 2.786 122.704 119.914 0.008 0.000 2.231 7 V HA -0.643 3.471 4.120 -0.010 0.000 0.248 7 V C 1.539 177.610 176.094 -0.039 0.000 1.054 7 V CA 5.274 67.567 62.300 -0.012 0.000 1.015 7 V CB -0.158 31.659 31.823 -0.010 0.000 0.638 7 V HN -0.057 7.932 8.190 0.016 0.210 0.444 8 K N -1.381 119.005 120.400 -0.022 0.000 2.059 8 K HA -0.463 3.824 4.320 -0.055 0.000 0.212 8 K C 2.253 178.844 176.600 -0.014 0.000 1.050 8 K CA 3.797 60.074 56.287 -0.017 0.000 0.927 8 K CB -0.653 31.863 32.500 0.027 0.000 0.714 8 K HN -0.376 7.871 8.250 -0.005 0.000 0.447 9 K N -1.167 119.233 120.400 0.001 0.000 1.991 9 K HA -0.344 3.992 4.320 0.026 0.000 0.212 9 K C 2.254 178.849 176.600 -0.009 0.000 1.049 9 K CA 3.499 59.792 56.287 0.009 0.000 0.932 9 K CB -0.391 32.116 32.500 0.012 0.000 0.717 9 K HN -0.804 7.368 8.250 0.005 0.081 0.441 10 I N -0.397 120.159 120.570 -0.023 0.000 2.113 10 I HA -0.581 3.579 4.170 -0.017 0.000 0.242 10 I C 1.923 177.999 176.117 -0.068 0.000 1.057 10 I CA 4.456 65.735 61.300 -0.034 0.000 1.314 10 I CB -0.081 37.901 38.000 -0.031 0.000 1.022 10 I HN 0.078 8.223 8.210 -0.018 0.054 0.408 11 I N -2.833 117.650 120.570 -0.144 0.000 2.546 11 I HA -0.282 3.738 4.170 -0.250 0.000 0.255 11 I C 2.684 178.725 176.117 -0.128 0.000 1.163 11 I CA 1.782 62.901 61.300 -0.301 0.000 1.457 11 I CB -1.669 35.929 38.000 -0.671 0.000 1.092 11 I HN 0.292 8.416 8.210 -0.143 0.000 0.434 12 G N -0.728 108.069 108.800 -0.005 0.000 2.484 12 G HA2 -0.228 3.891 3.960 0.265 0.000 0.218 12 G HA3 -0.228 3.789 3.960 0.104 0.006 0.218 12 G C 0.908 175.864 174.900 0.093 0.000 1.130 12 G CA 1.628 46.803 45.100 0.124 0.000 0.784 12 G HN 0.520 8.528 8.290 -0.032 0.263 0.543 13 Q N 0.416 120.243 119.800 0.045 0.000 2.606 13 Q HA 0.285 4.654 4.340 0.048 0.000 0.215 13 Q C 2.507 178.526 176.000 0.032 0.000 0.908 13 Q CA 0.873 56.698 55.803 0.037 0.000 0.908 13 Q CB 0.860 29.611 28.738 0.021 0.000 1.120 13 Q HN 0.155 8.273 8.270 0.014 0.161 0.628 14 Q N -0.154 119.652 119.800 0.010 0.000 1.978 14 Q HA -0.344 4.001 4.340 0.008 0.000 0.211 14 Q C 2.756 178.772 176.000 0.026 0.000 1.013 14 Q CA 2.641 58.447 55.803 0.005 0.000 0.869 14 Q CB -0.547 28.179 28.738 -0.019 0.000 0.953 14 Q HN 0.576 8.737 8.270 -0.004 0.106 0.415 15 L N -5.088 116.159 121.223 0.039 0.000 2.187 15 L HA -0.200 4.365 4.340 0.073 -0.181 0.213 15 L C 0.929 177.860 176.870 0.102 0.000 1.100 15 L CA 1.068 55.966 54.840 0.098 0.000 0.765 15 L CB 0.269 42.454 42.059 0.211 0.000 0.904 15 L HN -0.827 7.406 8.230 0.006 0.000 0.437 16 G N -2.598 106.258 108.800 0.094 0.000 2.884 16 G HA2 -0.252 3.821 3.960 0.059 0.000 0.261 16 G HA3 -0.252 3.742 3.960 0.057 0.000 0.261 16 G C -0.853 174.099 174.900 0.085 0.000 1.025 16 G CA -0.096 45.048 45.100 0.073 0.000 1.228 16 G HN -0.330 7.870 8.290 0.090 0.145 0.558 17 V N -2.669 117.303 119.914 0.096 0.000 3.076 17 V HA 0.554 4.704 4.120 0.050 0.000 0.311 17 V C -1.494 174.640 176.094 0.067 0.000 1.461 17 V CA -2.583 59.766 62.300 0.082 0.000 1.029 17 V CB 2.149 34.044 31.823 0.120 0.000 1.061 17 V HN -0.080 8.167 8.190 0.095 0.000 0.474 18 K N -1.405 119.026 120.400 0.051 0.000 2.179 18 K HA 0.111 4.453 4.320 0.037 0.000 0.238 18 K C 0.171 176.806 176.600 0.058 0.000 1.033 18 K CA -0.241 56.071 56.287 0.041 0.000 0.926 18 K CB 0.190 32.703 32.500 0.022 0.000 1.151 18 K HN 0.045 8.317 8.250 0.036 0.000 0.492 19 Q N -0.543 119.284 119.800 0.045 0.000 2.819 19 Q HA 0.177 4.557 4.340 0.066 0.000 0.392 19 Q C -0.994 175.031 176.000 0.041 0.000 1.088 19 Q CA 0.259 56.091 55.803 0.049 0.000 1.062 19 Q CB -1.244 27.517 28.738 0.037 0.000 1.369 19 Q HN 0.492 8.782 8.270 0.033 0.000 0.434 20 E N 0.388 120.614 120.200 0.043 0.000 2.586 20 E HA -0.004 4.367 4.350 0.034 0.000 0.225 20 E C 0.004 176.622 176.600 0.030 0.000 1.064 20 E CA 0.798 57.217 56.400 0.032 0.000 1.695 20 E CB 1.289 31.000 29.700 0.019 0.000 2.917 20 E HN -0.309 8.030 8.360 0.051 0.053 1.096 21 E N -0.869 119.342 120.200 0.019 0.000 2.472 21 E HA -0.142 4.200 4.350 -0.013 0.000 0.200 21 E C -0.368 176.239 176.600 0.012 0.000 1.046 21 E CA 0.539 56.933 56.400 -0.011 0.000 0.871 21 E CB 0.189 29.856 29.700 -0.055 0.000 0.806 21 E HN -0.095 8.276 8.360 0.019 0.000 0.533 22 V N 0.485 120.458 119.914 0.099 0.000 2.479 22 V HA -0.147 4.184 4.120 0.351 0.000 0.281 22 V C -0.489 175.699 176.094 0.156 0.000 1.031 22 V CA 1.011 63.448 62.300 0.228 0.000 1.038 22 V CB -0.230 31.746 31.823 0.255 0.000 0.981 22 V HN -0.444 7.814 8.190 0.093 -0.012 0.478 23 T N 5.386 120.053 114.554 0.188 0.000 2.688 23 T HA 0.155 4.558 4.350 0.087 0.000 0.249 23 T C -1.410 173.367 174.700 0.128 0.000 0.944 23 T CA -1.599 60.573 62.100 0.120 0.000 1.058 23 T CB 2.161 71.076 68.868 0.078 0.000 1.673 23 T HN -0.083 8.332 8.240 0.291 0.000 0.565 24 N N -2.320 116.435 118.700 0.092 0.000 2.451 24 N HA 0.031 4.820 4.740 0.081 0.000 0.271 24 N C -1.555 173.996 175.510 0.069 0.000 1.410 24 N CA -0.385 52.710 53.050 0.074 0.000 0.884 24 N CB 0.305 38.821 38.487 0.048 0.000 1.332 24 N HN -0.062 8.363 8.380 0.074 0.000 0.498 25 N N -0.815 117.938 118.700 0.088 0.000 3.161 25 N HA -0.059 4.722 4.740 0.068 0.000 0.174 25 N C -2.421 173.133 175.510 0.075 0.000 1.308 25 N CA 1.443 54.535 53.050 0.069 0.000 1.294 25 N CB 0.959 39.472 38.487 0.044 0.000 1.642 25 N HN -0.418 8.032 8.380 0.116 0.000 0.624 26 A N 0.571 123.467 122.820 0.125 0.000 2.442 26 A HA 0.192 4.611 4.320 0.046 -0.072 0.284 26 A C -0.537 177.155 177.584 0.180 0.000 1.058 26 A CA -0.706 51.391 52.037 0.099 0.000 0.738 26 A CB 2.627 21.641 19.000 0.024 0.000 1.242 26 A HN -0.497 7.760 8.150 0.178 0.000 0.421 27 S N 7.455 123.214 115.700 0.098 0.000 4.027 27 S HA -0.016 4.644 4.470 0.142 -0.105 0.188 27 S C 0.204 174.889 174.600 0.141 0.000 1.230 27 S CA -1.060 57.209 58.200 0.114 0.000 0.920 27 S CB -2.328 60.905 63.200 0.055 0.000 1.577 27 S HN 0.758 9.168 8.310 0.051 -0.070 0.445 28 F N 4.583 124.532 119.950 -0.002 0.000 2.063 28 F HA -0.576 3.951 4.527 0.000 0.000 0.296 28 F C 1.447 177.246 175.800 -0.003 0.000 1.093 28 F CA 3.985 61.985 58.000 -0.001 0.000 1.229 28 F CB -0.467 38.533 39.000 0.001 0.000 0.971 28 F HN 0.595 9.215 8.300 0.604 0.042 0.491 29 V N -3.943 116.090 119.914 0.197 0.000 2.259 29 V HA -0.572 3.680 4.120 0.104 -0.070 0.245 29 V C 2.328 178.455 176.094 0.055 0.000 1.024 29 V CA 3.381 65.741 62.300 0.101 0.000 1.022 29 V CB -1.332 30.531 31.823 0.065 0.000 0.663 29 V HN -0.770 7.558 8.190 0.217 -0.008 0.480 30 E N -0.588 119.634 120.200 0.037 0.000 2.016 30 E HA -0.320 4.037 4.350 0.012 0.000 0.190 30 E C 1.289 177.886 176.600 -0.004 0.000 0.985 30 E CA 2.573 58.981 56.400 0.014 0.000 0.802 30 E CB -0.659 29.047 29.700 0.010 0.000 0.762 30 E HN -0.009 8.375 8.360 0.041 0.000 0.448 31 D N -1.082 119.314 120.400 -0.007 0.000 2.269 31 D HA -0.244 4.375 4.640 -0.035 0.000 0.191 31 D C 1.285 177.537 176.300 -0.080 0.000 1.007 31 D CA 2.563 56.537 54.000 -0.043 0.000 0.855 31 D CB 0.215 40.981 40.800 -0.056 0.000 0.979 31 D HN -0.116 8.204 8.370 0.012 0.057 0.452 32 L N -2.121 119.033 121.223 -0.115 0.000 2.140 32 L HA -0.074 4.179 4.340 -0.145 0.000 0.201 32 L C 0.491 177.330 176.870 -0.052 0.000 1.191 32 L CA 0.958 55.712 54.840 -0.144 0.000 0.825 32 L CB 1.450 43.320 42.059 -0.315 0.000 0.970 32 L HN -0.364 7.673 8.230 -0.098 0.133 0.477 33 G N -3.470 105.329 108.800 -0.002 0.000 2.213 33 G HA2 0.028 4.114 3.960 0.021 0.000 0.249 33 G HA3 0.028 3.994 3.960 0.010 0.000 0.249 33 G C -1.875 173.062 174.900 0.061 0.000 2.618 33 G CA 0.100 45.214 45.100 0.024 0.000 0.788 33 G HN -0.188 8.047 8.290 0.028 0.072 0.498 34 A N 3.067 125.930 122.820 0.071 0.000 3.127 34 A HA 0.324 4.686 4.320 0.069 0.000 0.319 34 A C -1.966 175.644 177.584 0.045 0.000 1.104 34 A CA 0.112 52.194 52.037 0.075 0.000 0.802 34 A CB 0.954 20.024 19.000 0.117 0.000 1.193 34 A HN -0.469 7.623 8.150 0.060 0.094 0.479 35 D N 0.603 121.022 120.400 0.031 0.000 2.696 35 D HA 0.187 4.838 4.640 0.019 0.000 0.269 35 D C -0.728 175.581 176.300 0.016 0.000 1.319 35 D CA 0.578 54.590 54.000 0.020 0.000 0.826 35 D CB 0.320 41.129 40.800 0.015 0.000 1.086 35 D HN -0.116 8.273 8.370 0.031 0.000 0.481 36 S N -2.280 113.431 115.700 0.019 0.000 3.798 36 S HA 0.092 4.569 4.470 0.011 0.000 0.227 36 S C -1.062 173.547 174.600 0.015 0.000 1.126 36 S CA 0.689 58.898 58.200 0.015 0.000 1.030 36 S CB 1.421 64.629 63.200 0.015 0.000 1.189 36 S HN -0.230 8.035 8.310 0.024 0.060 0.464 37 L N -1.186 120.049 121.223 0.021 0.000 3.141 37 L HA 0.564 5.091 4.340 0.013 -0.179 0.263 37 L C -0.334 176.548 176.870 0.020 0.000 1.312 37 L CA -0.773 54.078 54.840 0.019 0.000 1.012 37 L CB -0.109 41.963 42.059 0.022 0.000 1.408 37 L HN -0.278 7.968 8.230 0.027 0.000 0.559 38 D N 1.206 121.616 120.400 0.016 0.000 2.296 38 D HA -0.244 4.408 4.640 0.019 0.000 0.248 38 D C 1.236 177.530 176.300 -0.010 0.000 1.162 38 D CA 2.317 56.324 54.000 0.011 0.000 0.956 38 D CB 0.469 41.279 40.800 0.017 0.000 1.011 38 D HN -0.303 8.015 8.370 0.014 0.061 0.404 39 T N 1.068 115.615 114.554 -0.012 0.000 2.809 39 T HA -0.142 4.193 4.350 -0.025 0.000 0.260 39 T C 2.268 176.963 174.700 -0.009 0.000 1.039 39 T CA 3.458 65.546 62.100 -0.018 0.000 1.141 39 T CB -0.580 68.272 68.868 -0.026 0.000 0.869 39 T HN 0.218 8.453 8.240 -0.007 0.000 0.437 40 V N 1.000 120.911 119.914 -0.005 0.000 2.418 40 V HA -0.400 3.720 4.120 -0.001 0.000 0.258 40 V C 2.151 178.246 176.094 0.001 0.000 1.088 40 V CA 3.809 66.109 62.300 -0.001 0.000 1.091 40 V CB -0.682 31.142 31.823 0.002 0.000 0.669 40 V HN 0.254 8.442 8.190 -0.004 0.000 0.461 41 E N -2.121 118.079 120.200 -0.000 0.000 2.121 41 E HA 0.059 4.410 4.350 0.002 0.000 0.194 41 E C 2.117 178.714 176.600 -0.004 0.000 0.940 41 E CA 1.636 58.036 56.400 -0.000 0.000 0.884 41 E CB -0.145 29.556 29.700 0.001 0.000 0.874 41 E HN -0.315 8.016 8.360 -0.002 0.028 0.471 42 L N 1.904 123.119 121.223 -0.014 0.000 2.034 42 L HA -0.533 3.791 4.340 -0.026 0.000 0.217 42 L C 1.425 178.297 176.870 0.003 0.000 1.077 42 L CA 3.625 58.453 54.840 -0.020 0.000 0.769 42 L CB -0.092 41.941 42.059 -0.044 0.000 0.890 42 L HN 0.196 8.317 8.230 -0.017 0.099 0.435 43 V N -2.370 117.548 119.914 0.006 0.000 2.215 43 V HA -0.722 3.422 4.120 0.040 0.000 0.249 43 V C 2.069 178.179 176.094 0.026 0.000 1.054 43 V CA 4.264 66.578 62.300 0.022 0.000 1.012 43 V CB -0.124 31.707 31.823 0.012 0.000 0.639 43 V HN 0.564 8.623 8.190 -0.002 0.130 0.448 44 M N -1.833 117.776 119.600 0.016 0.000 2.088 44 M HA -0.581 3.909 4.480 0.017 0.000 0.256 44 M C 2.137 178.447 176.300 0.017 0.000 1.071 44 M CA 3.815 59.124 55.300 0.015 0.000 1.097 44 M CB -0.848 31.758 32.600 0.009 0.000 1.315 44 M HN -0.518 7.778 8.290 0.011 0.000 0.406 45 A N -0.413 122.415 122.820 0.013 0.000 1.834 45 A HA -0.299 4.027 4.320 0.010 0.000 0.216 45 A C 1.903 179.504 177.584 0.028 0.000 1.203 45 A CA 3.107 55.152 52.037 0.013 0.000 0.621 45 A CB -0.990 18.012 19.000 0.002 0.000 0.841 45 A HN -0.001 8.154 8.150 0.008 0.000 0.446 46 L N -3.872 117.371 121.223 0.033 0.000 2.270 46 L HA -0.510 3.864 4.340 0.057 0.000 0.217 46 L C 2.401 179.311 176.870 0.066 0.000 1.107 46 L CA 2.809 57.681 54.840 0.053 0.000 0.772 46 L CB -0.707 41.392 42.059 0.068 0.000 0.902 46 L HN 0.541 8.680 8.230 0.024 0.106 0.439 47 E N -1.717 118.515 120.200 0.054 0.000 2.033 47 E HA -0.230 4.157 4.350 0.062 0.000 0.189 47 E C 3.219 179.851 176.600 0.053 0.000 0.979 47 E CA 2.983 59.416 56.400 0.054 0.000 0.802 47 E CB -0.178 29.546 29.700 0.039 0.000 0.763 47 E HN 0.306 8.508 8.360 0.042 0.184 0.449 48 E N -0.046 120.172 120.200 0.030 0.000 2.110 48 E HA -0.289 4.062 4.350 0.003 0.000 0.193 48 E C 1.936 178.532 176.600 -0.007 0.000 0.988 48 E CA 2.612 59.017 56.400 0.007 0.000 0.804 48 E CB -0.128 29.570 29.700 -0.002 0.000 0.745 48 E HN 0.494 8.682 8.360 0.026 0.188 0.458 49 E N -3.139 117.079 120.200 0.029 0.000 2.209 49 E HA -0.253 4.072 4.350 -0.042 0.000 0.196 49 E C 0.126 176.708 176.600 -0.030 0.000 0.993 49 E CA 2.405 58.824 56.400 0.031 0.000 0.819 49 E CB 0.273 30.051 29.700 0.130 0.000 0.745 49 E HN -0.003 8.377 8.360 0.048 0.009 0.477 50 F N -5.228 114.701 119.950 -0.036 0.000 1.849 50 F HA -0.014 4.496 4.527 -0.028 0.000 0.231 50 F C -1.444 174.338 175.800 -0.029 0.000 1.263 50 F CA 1.532 59.510 58.000 -0.037 0.000 1.264 50 F CB 2.824 41.788 39.000 -0.059 0.000 2.001 50 F HN -0.521 7.719 8.300 0.158 0.155 0.138 51 D N -1.778 118.748 120.400 0.210 0.000 2.795 51 D HA 0.111 4.895 4.640 0.076 -0.098 0.123 51 D C -1.593 174.739 176.300 0.054 0.000 0.983 51 D CA 1.200 55.262 54.000 0.103 0.000 1.597 51 D CB 1.505 42.365 40.800 0.100 0.000 1.993 51 D HN -0.124 8.379 8.370 0.222 0.000 0.797 52 T N 2.372 116.944 114.554 0.030 0.000 4.058 52 T HA 0.164 4.520 4.350 0.010 0.000 0.297 52 T C -1.165 173.571 174.700 0.059 0.000 0.675 52 T CA -0.229 61.873 62.100 0.002 0.000 0.974 52 T CB 0.923 69.700 68.868 -0.151 0.000 1.115 52 T HN 0.511 8.966 8.240 0.045 -0.188 0.480 53 E N 6.907 127.138 120.200 0.051 0.000 2.214 53 E HA -0.147 4.355 4.350 0.043 -0.127 0.291 53 E C -0.063 176.564 176.600 0.045 0.000 1.137 53 E CA -0.587 55.840 56.400 0.044 0.000 1.175 53 E CB -1.925 27.793 29.700 0.030 0.000 1.071 53 E HN 0.097 8.424 8.360 0.044 0.059 0.467 54 I N 4.081 124.694 120.570 0.071 0.000 3.022 54 I HA -0.273 3.892 4.170 -0.008 0.000 0.290 54 I C -1.793 174.295 176.117 -0.048 0.000 1.212 54 I CA -2.237 59.065 61.300 0.003 0.000 1.377 54 I CB -0.130 37.870 38.000 0.001 0.000 1.417 54 I HN 0.023 8.267 8.210 0.104 0.029 0.540 55 P HA 0.154 4.555 4.420 -0.032 0.000 0.275 55 P C 0.222 177.478 177.300 -0.072 0.000 1.228 55 P CA -0.881 62.190 63.100 -0.049 0.000 0.786 55 P CB 1.068 32.748 31.700 -0.034 0.000 0.927 56 D N 2.694 123.065 120.400 -0.050 0.000 2.149 56 D HA -0.507 4.100 4.640 -0.055 0.000 0.194 56 D C 2.045 178.309 176.300 -0.059 0.000 1.001 56 D CA 5.023 58.993 54.000 -0.050 0.000 0.849 56 D CB -0.069 40.712 40.800 -0.031 0.000 0.939 56 D HN 0.409 8.758 8.370 -0.035 0.000 0.449 57 E N -1.594 118.575 120.200 -0.052 0.000 2.130 57 E HA -0.235 4.091 4.350 -0.041 0.000 0.196 57 E C 1.357 177.911 176.600 -0.075 0.000 0.998 57 E CA 2.466 58.836 56.400 -0.050 0.000 0.806 57 E CB -0.137 29.541 29.700 -0.036 0.000 0.738 57 E HN 0.163 8.498 8.360 -0.042 -0.000 0.459 58 E N -2.762 117.371 120.200 -0.113 0.000 2.415 58 E HA 0.002 4.266 4.350 -0.143 0.000 0.197 58 E C 1.654 178.118 176.600 -0.228 0.000 1.007 58 E CA 0.543 56.834 56.400 -0.182 0.000 0.890 58 E CB 0.607 30.156 29.700 -0.251 0.000 0.891 58 E HN 0.025 8.184 8.360 -0.110 0.135 0.496 59 A N 1.377 124.094 122.820 -0.172 0.000 2.014 59 A HA -0.178 4.019 4.320 -0.204 0.000 0.218 59 A C 1.705 179.227 177.584 -0.103 0.000 1.163 59 A CA 2.953 54.900 52.037 -0.149 0.000 0.652 59 A CB -0.631 18.309 19.000 -0.099 0.000 0.808 59 A HN 0.656 8.447 8.150 -0.132 0.280 0.449 60 E N -3.312 116.839 120.200 -0.081 0.000 2.472 60 E HA -0.195 4.131 4.350 -0.040 0.000 0.200 60 E C 0.890 177.458 176.600 -0.054 0.000 1.046 60 E CA 1.781 58.149 56.400 -0.053 0.000 0.871 60 E CB -0.178 29.498 29.700 -0.040 0.000 0.806 60 E HN -0.027 8.268 8.360 -0.083 0.016 0.533 61 K N -2.352 117.998 120.400 -0.083 0.000 2.354 61 K HA 0.065 4.357 4.320 -0.047 0.000 0.194 61 K C 0.985 177.540 176.600 -0.074 0.000 1.038 61 K CA 1.297 57.539 56.287 -0.074 0.000 1.052 61 K CB 0.960 33.407 32.500 -0.089 0.000 0.861 61 K HN -0.501 7.480 8.250 -0.118 0.198 0.535 62 I N -5.202 115.309 120.570 -0.098 0.000 3.914 62 I HA 0.380 4.517 4.170 -0.054 0.000 0.333 62 I C -0.506 175.586 176.117 -0.041 0.000 1.449 62 I CA -1.149 60.103 61.300 -0.079 0.000 1.135 62 I CB -0.026 37.896 38.000 -0.130 0.000 1.073 62 I HN -0.483 7.475 8.210 -0.116 0.183 0.401 63 T N -3.434 111.108 114.554 -0.020 0.000 2.755 63 T HA -0.389 3.969 4.350 0.013 0.000 0.266 63 T C 0.967 175.704 174.700 0.062 0.000 1.041 63 T CA 2.988 65.099 62.100 0.017 0.000 1.147 63 T CB 0.120 69.001 68.868 0.022 0.000 0.847 63 T HN -0.167 7.979 8.240 -0.029 0.076 0.478 64 T N -3.476 111.111 114.554 0.055 0.000 3.440 64 T HA 0.002 4.711 4.350 0.236 -0.218 0.308 64 T C -0.284 174.415 174.700 -0.001 0.000 1.249 64 T CA -0.626 61.540 62.100 0.110 0.000 0.903 64 T CB 1.272 70.200 68.868 0.099 0.000 2.240 64 T HN -0.618 7.618 8.240 0.028 0.021 0.546 65 V N -2.087 117.829 119.914 0.004 0.000 3.137 65 V HA 0.031 4.047 4.120 -0.173 0.000 0.236 65 V C 1.114 177.196 176.094 -0.020 0.000 1.260 65 V CA 1.392 63.636 62.300 -0.094 0.000 1.244 65 V CB 0.248 31.988 31.823 -0.139 0.000 1.016 65 V HN -0.137 8.099 8.190 0.077 0.000 0.477 66 Q N 1.839 121.651 119.800 0.020 0.000 2.045 66 Q HA -0.478 3.875 4.340 0.022 0.000 0.206 66 Q C 1.697 177.714 176.000 0.029 0.000 0.991 66 Q CA 3.960 59.779 55.803 0.026 0.000 0.851 66 Q CB -0.562 28.197 28.738 0.035 0.000 0.911 66 Q HN -0.086 8.210 8.270 0.045 0.000 0.418 67 A N -2.141 120.696 122.820 0.028 0.000 1.948 67 A HA -0.316 4.030 4.320 0.043 0.000 0.220 67 A C 1.747 179.377 177.584 0.076 0.000 1.177 67 A CA 2.702 54.760 52.037 0.034 0.000 0.636 67 A CB -1.028 17.974 19.000 0.004 0.000 0.815 67 A HN -0.372 7.793 8.150 0.024 0.000 0.449 68 A N -3.103 119.750 122.820 0.055 0.000 2.067 68 A HA -0.201 4.253 4.320 0.223 0.000 0.219 68 A C 2.078 179.734 177.584 0.120 0.000 1.158 68 A CA 2.405 54.514 52.037 0.120 0.000 0.661 68 A CB -0.602 18.414 19.000 0.025 0.000 0.801 68 A HN -0.298 7.738 8.150 0.014 0.122 0.452 69 I N -1.081 119.522 120.570 0.055 0.000 2.364 69 I HA -0.329 3.834 4.170 -0.011 0.000 0.241 69 I C 1.289 177.411 176.117 0.009 0.000 1.082 69 I CA 4.162 65.470 61.300 0.014 0.000 1.401 69 I CB 0.406 38.410 38.000 0.007 0.000 1.126 69 I HN 0.330 8.360 8.210 0.044 0.206 0.429 70 D N -0.544 119.879 120.400 0.038 0.000 2.311 70 D HA -0.309 4.338 4.640 0.011 0.000 0.212 70 D C 2.608 178.953 176.300 0.074 0.000 0.972 70 D CA 2.971 56.995 54.000 0.039 0.000 0.887 70 D CB -0.007 40.820 40.800 0.045 0.000 0.915 70 D HN 0.092 8.388 8.370 0.042 0.099 0.497 71 Y N 0.356 120.628 120.300 -0.045 0.000 2.231 71 Y HA -0.184 4.347 4.550 -0.031 0.000 0.294 71 Y C 1.139 176.985 175.900 -0.089 0.000 1.120 71 Y CA 2.766 60.832 58.100 -0.057 0.000 1.141 71 Y CB 0.250 38.666 38.460 -0.074 0.000 1.022 71 Y HN -0.403 8.019 8.280 0.189 -0.029 0.523 72 I N -3.688 116.600 120.570 -0.471 0.000 2.830 72 I HA -0.424 3.171 4.170 -0.957 0.000 0.263 72 I C 1.416 177.293 176.117 -0.399 0.000 1.230 72 I CA 2.289 63.218 61.300 -0.618 0.000 1.480 72 I CB -1.101 36.635 38.000 -0.441 0.000 1.095 72 I HN -0.854 7.166 8.210 -0.189 0.078 0.455 73 N N -0.136 118.432 118.700 -0.220 0.000 2.402 73 N HA -0.021 4.600 4.740 -0.199 0.000 0.174 73 N C 1.644 177.101 175.510 -0.089 0.000 1.027 73 N CA 2.243 55.204 53.050 -0.148 0.000 0.891 73 N CB 1.316 39.755 38.487 -0.080 0.000 1.016 73 N HN 0.247 8.401 8.380 -0.153 0.135 0.439 74 G N -1.434 107.341 108.800 -0.041 0.000 2.559 74 G HA2 -0.175 3.787 3.960 0.004 0.000 0.216 74 G HA3 -0.175 3.877 3.960 0.068 -0.052 0.216 74 G C 0.402 175.327 174.900 0.042 0.000 1.126 74 G CA 1.081 46.194 45.100 0.020 0.000 0.778 74 G HN -0.148 7.912 8.290 -0.041 0.204 0.543 75 H N 0.118 119.088 119.070 -0.168 0.000 2.361 75 H HA 0.111 4.606 4.556 -0.101 0.000 0.308 75 H C 0.441 175.675 175.328 -0.156 0.000 1.053 75 H CA 2.121 58.068 56.048 -0.169 0.000 1.377 75 H CB 1.203 30.806 29.762 -0.265 0.000 1.434 75 H HN -0.578 7.618 8.280 -0.042 0.060 0.548 76 Q N -0.427 119.309 119.800 -0.107 0.000 2.721 76 Q HA 0.208 4.488 4.340 -0.099 0.000 0.257 76 Q C -1.533 174.406 176.000 -0.101 0.000 1.070 76 Q CA -1.074 54.655 55.803 -0.124 0.000 0.910 76 Q CB -0.757 27.875 28.738 -0.177 0.000 1.163 76 Q HN -0.448 7.729 8.270 -0.154 0.000 0.501 77 A N 0.000 122.777 122.820 -0.072 0.000 0.000 77 A HA 0.000 4.289 4.320 -0.051 0.000 0.000 77 A CA 0.000 52.007 52.037 -0.050 0.000 0.000 77 A CB 0.000 18.976 19.000 -0.041 0.000 0.000 77 A HN 0.000 8.107 8.150 -0.072 0.000 0.000