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 2k02_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASLMEVRDM LALQGRMEAK QLSARLQTPQ PLIDAMLERM EAMGKVVRIS DATA SEQUENCE ETSEGCLSGS CKSCPEGKAA CRQEWWALR 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 4.474 4.480 -0.010 0.000 0.227 1 M C 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 A N 3.122 125.932 122.820 -0.016 0.000 2.476 2 A HA 0.384 4.691 4.320 -0.022 0.000 0.280 2 A C -0.891 176.677 177.584 -0.027 0.000 1.081 2 A CA 0.042 52.067 52.037 -0.021 0.000 0.753 2 A CB 0.805 19.793 19.000 -0.019 0.000 1.248 2 A HN -0.020 8.121 8.150 -0.015 0.000 0.424 3 S N 3.990 119.670 115.700 -0.033 0.000 2.707 3 S HA 0.156 4.605 4.470 -0.035 0.000 0.276 3 S C 1.033 175.598 174.600 -0.059 0.000 1.179 3 S CA -0.867 57.309 58.200 -0.040 0.000 0.992 3 S CB 1.472 64.650 63.200 -0.037 0.000 1.030 3 S HN -0.057 8.234 8.310 -0.031 0.000 0.554 4 L N -3.332 117.847 121.223 -0.074 0.000 2.362 4 L HA 0.045 4.314 4.340 -0.118 0.000 0.219 4 L C 1.187 177.972 176.870 -0.142 0.000 1.134 4 L CA 1.796 56.566 54.840 -0.118 0.000 0.807 4 L CB -0.732 41.248 42.059 -0.132 0.000 0.927 4 L HN 0.492 8.684 8.230 -0.062 0.000 0.447 5 M N -1.625 117.915 119.600 -0.101 0.000 2.267 5 M HA -0.438 3.976 4.480 -0.109 0.000 0.263 5 M C 1.984 178.227 176.300 -0.096 0.000 1.063 5 M CA 3.434 58.678 55.300 -0.094 0.000 1.090 5 M CB -0.896 31.668 32.600 -0.060 0.000 1.392 5 M HN -0.676 7.512 8.290 -0.078 0.055 0.422 6 E N -0.587 119.561 120.200 -0.087 0.000 2.007 6 E HA -0.209 4.257 4.350 -0.059 -0.152 0.194 6 E C 2.641 179.183 176.600 -0.098 0.000 0.999 6 E CA 2.833 59.189 56.400 -0.074 0.000 0.811 6 E CB -0.525 29.140 29.700 -0.058 0.000 0.762 6 E HN -0.572 7.706 8.360 -0.082 0.034 0.450 7 V N -0.739 119.096 119.914 -0.131 0.000 2.568 7 V HA -0.417 3.637 4.120 -0.110 0.000 0.253 7 V C 1.653 177.598 176.094 -0.249 0.000 1.072 7 V CA 4.290 66.488 62.300 -0.169 0.000 1.084 7 V CB -0.625 31.077 31.823 -0.202 0.000 0.676 7 V HN -0.026 8.088 8.190 -0.127 0.000 0.469 8 R N 0.427 120.760 120.500 -0.279 0.000 2.080 8 R HA -0.399 3.667 4.340 -0.457 0.000 0.236 8 R C 1.754 177.975 176.300 -0.133 0.000 1.137 8 R CA 3.711 59.642 56.100 -0.280 0.000 0.943 8 R CB -0.211 29.964 30.300 -0.209 0.000 0.846 8 R HN -0.162 7.856 8.270 -0.242 0.107 0.431 9 D N -1.044 119.303 120.400 -0.087 0.000 2.097 9 D HA -0.284 4.342 4.640 -0.024 0.000 0.195 9 D C 2.544 178.829 176.300 -0.026 0.000 0.989 9 D CA 2.837 56.813 54.000 -0.040 0.000 0.827 9 D CB -0.608 40.172 40.800 -0.034 0.000 0.966 9 D HN -0.347 7.965 8.370 -0.097 0.000 0.456 10 M N -0.612 118.965 119.600 -0.038 0.000 2.082 10 M HA -0.368 4.107 4.480 -0.008 0.000 0.258 10 M C 2.589 178.895 176.300 0.010 0.000 1.069 10 M CA 2.468 57.758 55.300 -0.017 0.000 1.102 10 M CB -0.883 31.702 32.600 -0.025 0.000 1.336 10 M HN -0.446 7.810 8.290 -0.058 0.000 0.404 11 L N -3.000 118.229 121.223 0.009 0.000 2.217 11 L HA -0.167 4.244 4.340 0.118 0.000 0.211 11 L C 2.042 178.987 176.870 0.123 0.000 1.107 11 L CA 1.938 56.841 54.840 0.105 0.000 0.783 11 L CB -1.595 40.577 42.059 0.188 0.000 0.919 11 L HN 0.347 8.440 8.230 -0.051 0.106 0.442 12 A N -1.328 121.534 122.820 0.071 0.000 2.015 12 A HA -0.204 4.184 4.320 0.113 0.000 0.219 12 A C 1.612 179.229 177.584 0.055 0.000 1.163 12 A CA 2.710 54.791 52.037 0.074 0.000 0.646 12 A CB -0.364 18.661 19.000 0.042 0.000 0.806 12 A HN -0.277 7.737 8.150 0.024 0.150 0.448 13 L N -3.756 117.492 121.223 0.041 0.000 2.537 13 L HA -0.027 4.331 4.340 0.030 0.000 0.224 13 L C 1.826 178.716 176.870 0.033 0.000 1.065 13 L CA 1.421 56.279 54.840 0.030 0.000 0.860 13 L CB 0.574 42.643 42.059 0.017 0.000 1.086 13 L HN -0.219 7.894 8.230 0.036 0.138 0.482 14 Q N -1.735 118.089 119.800 0.041 0.000 2.042 14 Q HA -0.072 4.284 4.340 0.027 0.000 0.194 14 Q C 0.845 176.876 176.000 0.052 0.000 0.978 14 Q CA 1.189 57.015 55.803 0.040 0.000 0.828 14 Q CB 1.143 29.904 28.738 0.038 0.000 0.901 14 Q HN -0.126 8.092 8.270 0.047 0.080 0.461 15 G N -2.704 106.146 108.800 0.085 0.000 2.460 15 G HA2 -0.305 3.783 3.960 0.112 0.000 0.208 15 G HA3 -0.305 3.691 3.960 0.059 0.000 0.208 15 G C -1.399 173.562 174.900 0.102 0.000 1.185 15 G CA -0.510 44.644 45.100 0.090 0.000 1.262 15 G HN -0.766 7.513 8.290 0.105 0.074 0.522 16 R N 3.461 123.993 120.500 0.055 0.000 2.357 16 R HA -0.106 4.270 4.340 0.059 0.000 0.330 16 R C -0.573 175.747 176.300 0.033 0.000 1.102 16 R CA 0.218 56.343 56.100 0.043 0.000 0.974 16 R CB -1.010 29.297 30.300 0.011 0.000 1.002 16 R HN 0.021 8.313 8.270 0.037 0.000 0.463 17 M N 3.556 123.202 119.600 0.076 0.000 2.721 17 M HA 0.228 4.680 4.480 -0.046 0.000 0.271 17 M C -2.617 173.734 176.300 0.086 0.000 1.259 17 M CA -2.261 53.059 55.300 0.035 0.000 0.835 17 M CB 5.534 38.164 32.600 0.050 0.000 1.689 17 M HN 0.244 8.618 8.290 0.140 0.000 0.470 18 E N -1.029 119.169 120.200 -0.003 0.000 2.195 18 E HA 0.237 4.776 4.350 0.315 0.000 0.271 18 E C -1.364 175.324 176.600 0.146 0.000 0.923 18 E CA -1.671 54.784 56.400 0.092 0.000 0.790 18 E CB 2.112 31.642 29.700 -0.284 0.000 1.155 18 E HN 0.145 8.465 8.360 -0.067 0.000 0.402 19 A N 2.040 125.003 122.820 0.238 0.000 2.016 19 A HA -0.090 4.286 4.320 0.094 0.000 0.217 19 A C 1.371 179.029 177.584 0.124 0.000 1.162 19 A CA 2.784 54.908 52.037 0.145 0.000 0.662 19 A CB 0.067 19.147 19.000 0.133 0.000 0.812 19 A HN 0.615 8.982 8.150 0.360 0.000 0.450 20 K N -1.930 118.582 120.400 0.185 0.000 2.152 20 K HA -0.376 4.013 4.320 0.116 0.000 0.206 20 K C 1.929 178.580 176.600 0.085 0.000 1.048 20 K CA 2.579 58.954 56.287 0.146 0.000 0.933 20 K CB -0.796 31.835 32.500 0.220 0.000 0.721 20 K HN 0.029 8.455 8.250 0.293 0.000 0.447 21 Q N -0.604 119.232 119.800 0.060 0.000 2.050 21 Q HA -0.276 4.073 4.340 0.016 0.000 0.202 21 Q C 2.125 178.136 176.000 0.019 0.000 0.980 21 Q CA 3.009 58.823 55.803 0.019 0.000 0.840 21 Q CB -0.889 27.841 28.738 -0.014 0.000 0.898 21 Q HN -0.285 8.004 8.270 0.071 0.023 0.424 22 L N -2.606 118.631 121.223 0.023 0.000 1.994 22 L HA -0.359 3.985 4.340 0.007 0.000 0.208 22 L C 2.205 179.084 176.870 0.015 0.000 1.071 22 L CA 2.771 57.619 54.840 0.014 0.000 0.745 22 L CB -0.585 41.480 42.059 0.009 0.000 0.892 22 L HN -0.733 7.516 8.230 0.032 0.000 0.431 23 S N -1.565 114.150 115.700 0.025 0.000 2.374 23 S HA -0.396 4.083 4.470 0.015 0.000 0.227 23 S C 2.133 176.746 174.600 0.022 0.000 1.037 23 S CA 3.192 61.406 58.200 0.023 0.000 1.024 23 S CB -0.985 62.235 63.200 0.033 0.000 0.861 23 S HN -0.209 8.122 8.310 0.034 0.000 0.456 24 A N 3.060 125.896 122.820 0.027 0.000 1.877 24 A HA -0.290 4.045 4.320 0.024 0.000 0.216 24 A C 2.684 180.277 177.584 0.014 0.000 1.186 24 A CA 2.751 54.802 52.037 0.023 0.000 0.620 24 A CB -0.522 18.494 19.000 0.027 0.000 0.822 24 A HN 0.191 8.250 8.150 0.034 0.112 0.443 25 R N -2.744 117.763 120.500 0.011 0.000 2.249 25 R HA -0.242 4.101 4.340 0.005 0.000 0.230 25 R C 0.856 177.159 176.300 0.005 0.000 1.121 25 R CA 2.390 58.494 56.100 0.006 0.000 0.997 25 R CB -0.011 30.290 30.300 0.003 0.000 0.867 25 R HN -0.380 7.897 8.270 0.012 0.000 0.465 26 L N -4.441 116.786 121.223 0.006 0.000 2.906 26 L HA 0.229 4.571 4.340 0.003 0.000 0.255 26 L C -1.241 175.632 176.870 0.006 0.000 1.166 26 L CA -0.966 53.876 54.840 0.004 0.000 0.977 26 L CB 0.113 42.174 42.059 0.002 0.000 1.313 26 L HN -0.721 7.328 8.230 0.009 0.186 0.549 27 Q N -5.333 114.472 119.800 0.009 0.000 2.481 27 Q HA -0.430 3.917 4.340 0.012 0.000 0.258 27 Q C -0.378 175.628 176.000 0.010 0.000 0.961 27 Q CA 1.089 56.898 55.803 0.010 0.000 1.121 27 Q CB -2.560 26.183 28.738 0.007 0.000 1.503 27 Q HN 0.002 8.077 8.270 0.010 0.201 0.544 28 T N 3.224 117.785 114.554 0.011 0.000 2.901 28 T HA 0.029 4.384 4.350 0.007 0.000 0.301 28 T C -2.145 172.564 174.700 0.014 0.000 1.012 28 T CA -0.599 61.507 62.100 0.010 0.000 1.135 28 T CB 0.311 69.184 68.868 0.008 0.000 0.936 28 T HN -0.126 7.986 8.240 0.011 0.134 0.539 29 P HA -0.081 4.348 4.420 0.014 0.000 0.260 29 P C -0.310 177.002 177.300 0.020 0.000 1.172 29 P CA 0.529 63.638 63.100 0.014 0.000 0.760 29 P CB 0.529 32.235 31.700 0.010 0.000 0.773 30 Q N 4.527 124.341 119.800 0.024 0.000 2.096 30 Q HA -0.147 4.217 4.340 0.040 0.000 0.197 30 Q C 0.164 176.180 176.000 0.027 0.000 0.964 30 Q CA 4.791 60.614 55.803 0.034 0.000 0.838 30 Q CB -1.511 27.251 28.738 0.041 0.000 0.906 30 Q HN 0.525 8.808 8.270 0.022 0.000 0.444 31 P HA -0.206 4.499 4.420 0.008 -0.280 0.217 31 P C 1.320 178.627 177.300 0.011 0.000 1.148 31 P CA 2.639 65.746 63.100 0.011 0.000 0.828 31 P CB -0.349 31.355 31.700 0.008 0.000 0.783 32 L N -4.373 116.858 121.223 0.012 0.000 2.072 32 L HA -0.201 4.144 4.340 0.008 0.000 0.205 32 L C 1.204 178.083 176.870 0.015 0.000 1.079 32 L CA 2.659 57.505 54.840 0.010 0.000 0.752 32 L CB -0.753 41.310 42.059 0.007 0.000 0.906 32 L HN -0.261 7.947 8.230 0.013 0.031 0.436 33 I N -1.098 119.486 120.570 0.022 0.000 2.185 33 I HA -0.547 3.638 4.170 0.025 0.000 0.246 33 I C 1.823 177.964 176.117 0.040 0.000 1.088 33 I CA 2.928 64.248 61.300 0.034 0.000 1.347 33 I CB -1.731 36.302 38.000 0.055 0.000 1.041 33 I HN -0.689 7.451 8.210 0.024 0.084 0.415 34 D N -0.471 119.946 120.400 0.029 0.000 2.149 34 D HA -0.384 4.267 4.640 0.019 0.000 0.194 34 D C 1.959 178.276 176.300 0.028 0.000 1.001 34 D CA 3.738 57.749 54.000 0.018 0.000 0.849 34 D CB -0.039 40.759 40.800 -0.003 0.000 0.939 34 D HN -0.502 7.875 8.370 0.024 0.008 0.449 35 A N -2.165 120.668 122.820 0.022 0.000 2.021 35 A HA -0.182 4.154 4.320 0.026 0.000 0.216 35 A C 1.735 179.335 177.584 0.026 0.000 1.163 35 A CA 2.462 54.512 52.037 0.022 0.000 0.676 35 A CB -0.340 18.668 19.000 0.012 0.000 0.818 35 A HN -0.281 7.769 8.150 0.017 0.111 0.453 36 M N 0.421 120.033 119.600 0.020 0.000 2.065 36 M HA -0.419 4.052 4.480 -0.015 0.000 0.259 36 M C 2.070 178.372 176.300 0.003 0.000 1.071 36 M CA 4.049 59.348 55.300 -0.002 0.000 1.109 36 M CB 0.214 32.807 32.600 -0.012 0.000 1.313 36 M HN -0.351 7.801 8.290 0.021 0.151 0.408 37 L N -2.833 118.431 121.223 0.068 0.000 2.044 37 L HA -0.254 4.113 4.340 0.045 0.000 0.205 37 L C 1.690 178.734 176.870 0.290 0.000 1.075 37 L CA 3.254 58.218 54.840 0.207 0.000 0.747 37 L CB -1.066 41.221 42.059 0.379 0.000 0.903 37 L HN -0.139 8.136 8.230 0.075 0.000 0.435 38 E N 0.092 120.392 120.200 0.167 0.000 2.070 38 E HA -0.485 3.970 4.350 0.134 -0.025 0.197 38 E C 2.440 179.109 176.600 0.116 0.000 1.004 38 E CA 3.295 59.768 56.400 0.123 0.000 0.805 38 E CB -0.091 29.644 29.700 0.059 0.000 0.744 38 E HN -0.374 8.078 8.360 0.123 -0.018 0.451 39 R N -1.765 118.784 120.500 0.082 0.000 2.092 39 R HA -0.261 4.111 4.340 0.053 0.000 0.231 39 R C 2.251 178.597 176.300 0.076 0.000 1.119 39 R CA 2.680 58.815 56.100 0.058 0.000 0.970 39 R CB -0.114 30.201 30.300 0.026 0.000 0.864 39 R HN 0.080 8.263 8.270 0.068 0.127 0.440 40 M N -0.434 119.217 119.600 0.086 0.000 2.086 40 M HA -0.306 4.184 4.480 0.017 0.000 0.261 40 M C 1.445 177.916 176.300 0.285 0.000 1.067 40 M CA 3.556 58.900 55.300 0.072 0.000 1.116 40 M CB 0.194 32.660 32.600 -0.223 0.000 1.348 40 M HN -0.568 7.677 8.290 0.078 0.091 0.407 41 E N -1.364 119.120 120.200 0.472 0.000 2.358 41 E HA -0.192 4.401 4.350 0.405 0.000 0.195 41 E C 2.255 178.947 176.600 0.155 0.000 1.010 41 E CA 1.831 58.438 56.400 0.345 0.000 0.856 41 E CB 0.034 29.836 29.700 0.170 0.000 0.795 41 E HN 0.391 8.958 8.360 0.522 0.107 0.504 42 A N 0.726 123.623 122.820 0.128 0.000 2.042 42 A HA -0.243 4.110 4.320 0.056 0.000 0.222 42 A C 1.296 178.915 177.584 0.059 0.000 1.167 42 A CA 2.740 54.820 52.037 0.072 0.000 0.649 42 A CB -0.813 18.221 19.000 0.058 0.000 0.809 42 A HN 0.083 8.166 8.150 0.152 0.158 0.457 43 M N -5.815 113.830 119.600 0.076 0.000 2.435 43 M HA 0.074 4.580 4.480 0.043 0.000 0.265 43 M C 0.489 176.823 176.300 0.056 0.000 1.104 43 M CA 0.409 55.744 55.300 0.059 0.000 1.140 43 M CB 1.309 33.946 32.600 0.061 0.000 1.372 43 M HN -0.593 7.717 8.290 0.103 0.042 0.456 44 G N -0.508 108.335 108.800 0.072 0.000 2.857 44 G HA2 -0.178 3.821 3.960 0.028 0.000 0.166 44 G HA3 -0.178 3.804 3.960 0.035 0.000 0.166 44 G C -1.086 173.853 174.900 0.064 0.000 1.060 44 G CA -0.534 44.595 45.100 0.048 0.000 0.976 44 G HN -0.188 8.029 8.290 0.100 0.134 0.549 45 K N -0.367 120.095 120.400 0.103 0.000 2.005 45 K HA 0.000 4.417 4.320 0.161 0.000 0.214 45 K C -0.633 175.972 176.600 0.008 0.000 1.030 45 K CA 1.828 58.203 56.287 0.147 0.000 0.955 45 K CB 0.340 33.105 32.500 0.442 0.000 0.767 45 K HN -0.030 8.290 8.250 0.117 0.000 0.446 46 V N -6.103 113.713 119.914 -0.163 0.000 5.573 46 V HA 0.028 4.083 4.120 -0.109 0.000 0.108 46 V C -0.824 175.104 176.094 -0.277 0.000 1.080 46 V CA -0.035 62.147 62.300 -0.197 0.000 1.086 46 V CB 2.092 33.801 31.823 -0.190 0.000 1.574 46 V HN -0.145 7.865 8.190 -0.300 0.000 0.634 47 V N -2.445 117.190 119.914 -0.465 0.000 3.087 47 V HA 0.317 4.317 4.120 -0.271 -0.043 0.306 47 V C -2.769 173.020 176.094 -0.509 0.000 1.187 47 V CA -0.824 61.253 62.300 -0.371 0.000 0.999 47 V CB 4.177 35.864 31.823 -0.226 0.000 1.049 47 V HN -0.190 7.592 8.190 -0.679 0.000 0.431 48 R N 2.000 122.328 120.500 -0.287 0.000 2.584 48 R HA 0.705 5.097 4.340 -0.173 -0.156 0.276 48 R C -1.493 174.751 176.300 -0.095 0.000 1.046 48 R CA -1.341 54.652 56.100 -0.179 0.000 0.906 48 R CB 3.321 33.553 30.300 -0.113 0.000 1.215 48 R HN 0.035 8.134 8.270 -0.205 0.048 0.449 49 I N 4.735 125.271 120.570 -0.056 0.000 2.359 49 I HA 0.288 4.362 4.170 -0.160 0.000 0.284 49 I C -0.856 174.988 176.117 -0.456 0.000 1.018 49 I CA -0.985 60.206 61.300 -0.182 0.000 1.173 49 I CB 1.379 39.360 38.000 -0.032 0.000 1.326 49 I HN 0.603 8.723 8.210 0.037 0.113 0.462 50 S N 7.611 123.096 115.700 -0.358 0.000 2.499 50 S HA 0.075 4.299 4.470 -0.410 0.000 0.279 50 S C -0.802 173.530 174.600 -0.446 0.000 1.219 50 S CA -0.587 57.393 58.200 -0.367 0.000 1.062 50 S CB 0.824 63.910 63.200 -0.190 0.000 0.978 50 S HN 0.466 8.628 8.310 -0.248 0.000 0.489 51 E N 4.064 123.979 120.200 -0.476 0.000 2.340 51 E HA 0.362 4.544 4.350 -0.279 0.000 0.273 51 E C -1.791 174.706 176.600 -0.171 0.000 0.891 51 E CA -0.866 55.323 56.400 -0.353 0.000 0.757 51 E CB 4.193 33.603 29.700 -0.484 0.000 1.231 51 E HN 0.503 8.482 8.360 -0.458 0.106 0.439 52 T N 3.465 117.960 114.554 -0.097 0.000 2.908 52 T HA 0.270 4.595 4.350 -0.041 0.000 0.290 52 T C -1.076 173.616 174.700 -0.014 0.000 1.034 52 T CA -1.798 60.274 62.100 -0.046 0.000 1.010 52 T CB 1.330 70.173 68.868 -0.042 0.000 1.068 52 T HN 0.156 8.339 8.240 -0.096 0.000 0.481 53 S N 5.987 121.689 115.700 0.002 0.000 2.614 53 S HA 0.338 4.817 4.470 0.015 0.000 0.288 53 S C -1.147 173.460 174.600 0.011 0.000 1.137 53 S CA -0.256 57.953 58.200 0.016 0.000 0.992 53 S CB 0.969 64.189 63.200 0.033 0.000 1.026 53 S HN 0.254 8.564 8.310 0.000 0.000 0.486 54 E N 5.041 125.246 120.200 0.010 0.000 2.442 54 E HA 0.176 4.531 4.350 0.009 0.000 0.271 54 E C -1.051 175.554 176.600 0.009 0.000 1.002 54 E CA -0.710 55.694 56.400 0.008 0.000 0.864 54 E CB 0.959 30.661 29.700 0.003 0.000 1.573 54 E HN 0.259 8.625 8.360 0.010 0.000 0.456 55 G N -0.044 108.760 108.800 0.007 0.000 5.374 55 G HA2 0.238 4.202 3.960 0.007 0.000 0.198 55 G HA3 0.238 4.203 3.960 0.008 0.000 0.198 55 G C -1.555 173.348 174.900 0.005 0.000 0.812 55 G CA 0.499 45.603 45.100 0.007 0.000 0.614 55 G HN 0.524 8.818 8.290 0.006 0.000 0.357 56 C N 0.758 120.061 119.300 0.004 0.000 2.947 56 C HA 0.378 4.840 4.460 0.003 0.000 0.337 56 C C -0.779 174.213 174.990 0.002 0.000 2.005 56 C CA -0.476 58.544 59.018 0.003 0.000 2.072 56 C CB 1.222 28.964 27.740 0.002 0.000 1.873 56 C HN -0.090 8.142 8.230 0.003 0.000 0.682 57 L N 3.054 124.277 121.223 0.001 0.000 2.418 57 L HA -0.047 4.293 4.340 0.000 0.000 0.274 57 L C -0.070 176.800 176.870 0.000 0.000 1.135 57 L CA 0.622 55.462 54.840 -0.000 0.000 0.870 57 L CB 0.286 42.344 42.059 -0.001 0.000 1.154 57 L HN -0.084 8.257 8.230 0.001 -0.110 0.462 58 S N 4.273 119.973 115.700 0.000 0.000 2.425 58 S HA -0.058 4.413 4.470 0.001 0.000 0.225 58 S C 1.370 175.970 174.600 -0.000 0.000 1.024 58 S CA 1.506 59.706 58.200 0.001 0.000 0.951 58 S CB 0.265 63.465 63.200 0.001 0.000 0.796 58 S HN 0.298 8.608 8.310 0.000 0.000 0.498 59 G N 1.020 109.819 108.800 -0.001 0.000 2.434 59 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.214 59 G HA3 -0.101 3.857 3.960 -0.002 0.000 0.214 59 G C -0.045 174.853 174.900 -0.003 0.000 1.202 59 G CA 0.653 45.751 45.100 -0.002 0.000 0.788 59 G HN -0.307 7.983 8.290 -0.001 0.000 0.539 60 S N -0.516 115.182 115.700 -0.004 0.000 2.415 60 S HA -0.014 4.452 4.470 -0.006 0.000 0.313 60 S C -1.145 173.452 174.600 -0.005 0.000 1.067 60 S CA -0.865 57.332 58.200 -0.005 0.000 1.099 60 S CB -0.692 62.505 63.200 -0.006 0.000 0.991 60 S HN -0.426 7.882 8.310 -0.003 0.000 0.491 61 C N 6.056 125.352 119.300 -0.006 0.000 3.209 61 C HA 0.223 4.679 4.460 -0.005 0.000 0.503 61 C C -0.365 174.621 174.990 -0.008 0.000 1.288 61 C CA 0.024 59.039 59.018 -0.005 0.000 2.491 61 C CB 1.191 28.930 27.740 -0.001 0.000 3.186 61 C HN 0.318 8.544 8.230 -0.006 0.000 0.484 62 K N 0.238 120.634 120.400 -0.007 0.000 2.225 62 K HA 0.030 4.343 4.320 -0.011 0.000 0.204 62 K C 0.199 176.791 176.600 -0.013 0.000 1.047 62 K CA 0.938 57.219 56.287 -0.009 0.000 0.970 62 K CB 0.414 32.911 32.500 -0.005 0.000 0.939 62 K HN 0.184 8.431 8.250 -0.006 0.000 0.472 63 S N 0.481 116.175 115.700 -0.011 0.000 2.565 63 S HA -0.028 4.434 4.470 -0.014 0.000 0.276 63 S C -0.843 173.748 174.600 -0.014 0.000 1.326 63 S CA 0.308 58.500 58.200 -0.012 0.000 1.045 63 S CB 0.448 63.643 63.200 -0.009 0.000 0.918 63 S HN 0.121 8.426 8.310 -0.008 0.000 0.505 64 C N 7.009 126.299 119.300 -0.016 0.000 2.206 64 C HA 0.438 4.889 4.460 -0.016 0.000 0.324 64 C C -0.424 174.558 174.990 -0.014 0.000 1.120 64 C CA -2.364 56.644 59.018 -0.017 0.000 1.546 64 C CB 0.745 28.472 27.740 -0.022 0.000 2.023 64 C HN 0.536 8.756 8.230 -0.017 0.000 0.448 65 P HA -0.136 4.279 4.420 -0.009 0.000 0.218 65 P C 0.500 177.794 177.300 -0.010 0.000 1.152 65 P CA 1.539 64.633 63.100 -0.010 0.000 0.826 65 P CB 0.649 32.344 31.700 -0.008 0.000 0.790 66 E N -0.526 119.668 120.200 -0.010 0.000 2.228 66 E HA -0.075 4.269 4.350 -0.009 0.000 0.197 66 E C 0.663 177.256 176.600 -0.012 0.000 0.909 66 E CA 0.279 56.673 56.400 -0.010 0.000 0.911 66 E CB 0.710 30.405 29.700 -0.009 0.000 0.887 66 E HN -0.069 8.285 8.360 -0.011 0.000 0.481 67 G N -0.908 107.884 108.800 -0.014 0.000 2.612 67 G HA2 -0.332 3.615 3.960 -0.021 0.000 0.200 67 G HA3 -0.332 3.618 3.960 -0.017 0.000 0.200 67 G C -1.150 173.739 174.900 -0.018 0.000 1.053 67 G CA -0.428 44.661 45.100 -0.018 0.000 0.707 67 G HN 0.025 8.306 8.290 -0.014 0.000 0.497 68 K N 1.390 121.782 120.400 -0.014 0.000 2.414 68 K HA -0.085 4.226 4.320 -0.014 0.000 0.272 68 K C -1.327 175.264 176.600 -0.014 0.000 0.993 68 K CA 0.300 56.579 56.287 -0.013 0.000 0.964 68 K CB 0.429 32.924 32.500 -0.009 0.000 0.925 68 K HN -0.176 8.008 8.250 -0.012 0.059 0.487 69 A N 2.707 125.519 122.820 -0.014 0.000 2.520 69 A HA 0.312 4.625 4.320 -0.012 0.000 0.298 69 A C -1.878 175.700 177.584 -0.011 0.000 1.051 69 A CA -0.539 51.490 52.037 -0.014 0.000 0.690 69 A CB 2.296 21.283 19.000 -0.021 0.000 1.281 69 A HN 0.031 8.173 8.150 -0.014 0.000 0.402 70 A N 1.193 124.009 122.820 -0.008 0.000 2.354 70 A HA 0.098 4.416 4.320 -0.004 0.000 0.281 70 A C -0.006 177.576 177.584 -0.003 0.000 1.174 70 A CA -0.164 51.871 52.037 -0.004 0.000 0.828 70 A CB -0.361 18.637 19.000 -0.002 0.000 1.099 70 A HN 0.193 8.339 8.150 -0.007 0.000 0.516 71 C N 1.532 120.831 119.300 -0.002 0.000 1.817 71 C HA -0.317 4.145 4.460 0.003 0.000 0.240 71 C C -1.839 173.150 174.990 -0.002 0.000 0.792 71 C CA 0.322 59.341 59.018 0.002 0.000 3.140 71 C CB -0.474 27.270 27.740 0.006 0.000 1.787 71 C HN 0.573 8.802 8.230 -0.002 0.000 0.278 72 R N -0.085 120.412 120.500 -0.005 0.000 2.799 72 R HA 0.240 4.570 4.340 -0.017 0.000 0.270 72 R C -2.660 173.633 176.300 -0.012 0.000 1.010 72 R CA -1.484 54.605 56.100 -0.018 0.000 0.916 72 R CB 3.794 34.073 30.300 -0.035 0.000 1.228 72 R HN -0.204 8.065 8.270 -0.002 0.000 0.469 73 Q N -1.387 118.394 119.800 -0.031 0.000 2.320 73 Q HA 0.453 4.796 4.340 0.004 0.000 0.272 73 Q C -2.306 173.623 176.000 -0.118 0.000 1.023 73 Q CA -0.880 54.915 55.803 -0.013 0.000 0.855 73 Q CB 4.357 33.132 28.738 0.062 0.000 1.367 73 Q HN 0.240 8.474 8.270 -0.059 0.000 0.406 74 E N 0.617 120.764 120.200 -0.089 0.000 2.316 74 E HA 0.646 4.753 4.350 -0.575 -0.102 0.258 74 E C -1.526 175.078 176.600 0.006 0.000 0.952 74 E CA -2.623 53.636 56.400 -0.235 0.000 0.818 74 E CB 3.083 32.719 29.700 -0.107 0.000 1.260 74 E HN 0.200 8.563 8.360 0.005 0.000 0.416 75 W N -3.569 117.785 121.300 0.090 0.000 2.719 75 W HA 0.496 5.237 4.660 0.135 0.000 0.352 75 W C -0.756 175.872 176.519 0.181 0.000 1.085 75 W CA -2.497 54.919 57.345 0.118 0.000 1.187 75 W CB 2.844 32.345 29.460 0.068 0.000 1.417 75 W HN 0.827 8.737 8.180 -0.209 0.145 0.557 76 W N 0.873 122.315 121.300 0.236 0.000 2.478 76 W HA 0.290 5.015 4.660 0.109 0.000 0.318 76 W C -2.741 173.844 176.519 0.112 0.000 1.062 76 W CA -1.343 56.080 57.345 0.130 0.000 1.210 76 W CB 3.489 33.001 29.460 0.086 0.000 1.325 76 W HN 0.274 8.775 8.180 0.535 0.000 0.496 77 A N 4.956 127.553 122.820 -0.373 0.000 2.549 77 A HA 0.421 4.722 4.320 -0.031 0.000 0.297 77 A C -2.890 174.490 177.584 -0.340 0.000 1.061 77 A CA -1.044 50.870 52.037 -0.203 0.000 0.690 77 A CB 3.477 22.430 19.000 -0.078 0.000 1.287 77 A HN 0.377 8.019 8.150 -0.848 0.000 0.402 78 L N -0.202 120.942 121.223 -0.133 0.000 2.491 78 L HA 0.488 4.727 4.340 -0.168 0.000 0.264 78 L C -0.180 176.652 176.870 -0.063 0.000 1.053 78 L CA -1.558 53.225 54.840 -0.094 0.000 0.858 78 L CB 1.987 44.056 42.059 0.017 0.000 1.519 78 L HN 0.020 8.223 8.230 -0.045 0.000 0.508 79 R N 0.000 120.477 120.500 -0.038 0.000 2.786 79 R HA 0.000 4.319 4.340 -0.035 0.000 0.208 79 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 79 R CB 0.000 30.286 30.300 -0.024 0.000 0.687 79 R HN 0.000 8.254 8.270 -0.026 0.000 0.535