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 2cu8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAS KCPKCDKTVY FAEKVSSLGK DWHKFCLKCE RCSKTLTPGG DATA SEQUENCE HAEHDGKPFC HKPCYATLFG SGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.964 3.960 0.007 0.000 0.000 1 G C 0.000 174.908 174.900 0.013 0.000 0.000 1 G CA 0.000 45.105 45.100 0.009 0.000 0.000 2 S N 0.008 115.718 115.700 0.017 0.000 2.558 2 S HA -0.038 4.446 4.470 0.023 0.000 0.293 2 S C -0.142 174.472 174.600 0.022 0.000 1.292 2 S CA 0.447 58.662 58.200 0.024 0.000 1.063 2 S CB 0.486 63.708 63.200 0.036 0.000 0.831 2 S HN 0.038 8.358 8.310 0.017 0.000 0.499 3 S N 4.116 119.829 115.700 0.020 0.000 2.451 3 S HA 0.221 4.700 4.470 0.016 0.000 0.301 3 S C -0.615 173.996 174.600 0.018 0.000 1.116 3 S CA -0.192 58.018 58.200 0.016 0.000 1.093 3 S CB 0.697 63.904 63.200 0.011 0.000 1.017 3 S HN 0.070 8.393 8.310 0.021 0.000 0.482 4 G N 3.298 112.108 108.800 0.017 0.000 2.814 4 G HA2 -0.218 3.750 3.960 0.013 0.000 0.677 4 G HA3 -0.218 3.749 3.960 0.011 0.000 0.677 4 G C -1.690 173.226 174.900 0.026 0.000 1.429 4 G CA -0.546 44.564 45.100 0.016 0.000 0.868 4 G HN 0.146 8.445 8.290 0.016 0.000 0.553 5 S N -0.751 114.962 115.700 0.022 0.000 2.592 5 S HA 0.150 4.655 4.470 0.057 0.000 0.243 5 S C 0.078 174.683 174.600 0.008 0.000 1.160 5 S CA -0.748 57.472 58.200 0.035 0.000 1.145 5 S CB 0.888 64.113 63.200 0.041 0.000 0.909 5 S HN 0.038 8.356 8.310 0.014 0.000 0.487 6 S N 2.979 118.673 115.700 -0.009 0.000 2.714 6 S HA -0.137 4.310 4.470 -0.039 0.000 0.318 6 S C 0.609 175.149 174.600 -0.100 0.000 1.219 6 S CA 0.559 58.734 58.200 -0.042 0.000 1.175 6 S CB -0.289 62.889 63.200 -0.037 0.000 0.961 6 S HN -0.081 8.169 8.310 0.003 0.062 0.518 7 G N 4.063 112.795 108.800 -0.114 0.000 2.714 7 G HA2 0.115 3.871 3.960 -0.340 0.000 0.204 7 G HA3 0.115 3.965 3.960 -0.183 0.000 0.204 7 G C -0.754 174.060 174.900 -0.143 0.000 1.197 7 G CA -0.043 44.935 45.100 -0.203 0.000 0.642 7 G HN -0.067 8.179 8.290 -0.074 0.000 0.849 8 M N -0.903 118.648 119.600 -0.081 0.000 2.503 8 M HA -0.322 4.133 4.480 -0.042 0.000 0.208 8 M C -2.198 174.079 176.300 -0.038 0.000 0.434 8 M CA 0.276 55.542 55.300 -0.057 0.000 0.551 8 M CB -0.749 31.811 32.600 -0.067 0.000 2.025 8 M HN 0.114 8.365 8.290 -0.065 0.000 0.827 9 A N -2.601 120.201 122.820 -0.030 0.000 2.515 9 A HA 0.231 4.557 4.320 0.011 0.000 0.296 9 A C -1.689 175.890 177.584 -0.008 0.000 1.094 9 A CA -1.199 50.836 52.037 -0.003 0.000 0.718 9 A CB 2.591 21.599 19.000 0.012 0.000 1.307 9 A HN -0.335 7.793 8.150 -0.036 0.000 0.408 10 S N -0.768 114.922 115.700 -0.016 0.000 2.584 10 S HA 0.024 4.473 4.470 -0.034 0.000 0.270 10 S C 0.107 174.675 174.600 -0.053 0.000 1.346 10 S CA 0.015 58.190 58.200 -0.041 0.000 1.018 10 S CB 1.290 64.454 63.200 -0.061 0.000 0.899 10 S HN 0.425 8.731 8.310 -0.008 0.000 0.542 11 K N 1.088 121.450 120.400 -0.064 0.000 2.118 11 K HA 0.107 4.618 4.320 -0.011 -0.198 0.240 11 K C -1.049 175.470 176.600 -0.135 0.000 1.035 11 K CA 0.444 56.696 56.287 -0.058 0.000 0.899 11 K CB 1.202 33.675 32.500 -0.044 0.000 1.085 11 K HN 0.007 8.219 8.250 -0.064 0.000 0.498 12 C N 0.413 119.656 119.300 -0.096 0.000 2.303 12 C HA 0.810 5.295 4.460 -0.341 -0.229 0.326 12 C C -1.215 173.662 174.990 -0.189 0.000 1.285 12 C CA -3.985 54.931 59.018 -0.170 0.000 1.675 12 C CB 0.999 28.765 27.740 0.044 0.000 2.289 12 C HN -0.003 8.316 8.230 -0.010 -0.095 0.512 13 P HA -0.056 4.234 4.420 -0.216 0.000 0.244 13 P C -1.053 176.177 177.300 -0.117 0.000 1.211 13 P CA 0.977 63.871 63.100 -0.342 0.000 0.760 13 P CB -0.188 31.098 31.700 -0.689 0.000 0.961 14 K N -2.357 118.039 120.400 -0.007 0.000 2.273 14 K HA -0.011 4.382 4.320 0.122 0.000 0.206 14 K C 0.264 176.913 176.600 0.082 0.000 1.072 14 K CA 1.527 57.885 56.287 0.118 0.000 0.953 14 K CB 1.443 34.089 32.500 0.243 0.000 1.043 14 K HN -0.570 7.532 8.250 -0.036 0.126 0.477 15 C N -2.464 116.892 119.300 0.093 0.000 2.994 15 C HA 0.411 4.894 4.460 0.038 0.000 0.284 15 C C -0.348 174.671 174.990 0.049 0.000 1.404 15 C CA -2.012 57.041 59.018 0.058 0.000 1.775 15 C CB 0.692 28.453 27.740 0.035 0.000 2.458 15 C HN -0.505 7.807 8.230 0.137 0.000 0.593 16 D N 1.175 121.596 120.400 0.035 0.000 2.720 16 D HA -0.424 4.345 4.640 -0.010 -0.135 0.229 16 D C -1.465 174.864 176.300 0.047 0.000 1.198 16 D CA 1.677 55.687 54.000 0.017 0.000 0.639 16 D CB -1.445 39.358 40.800 0.004 0.000 1.003 16 D HN 0.178 8.494 8.370 0.022 0.067 0.411 17 K N -2.690 117.774 120.400 0.107 0.000 2.295 17 K HA 0.162 4.540 4.320 0.097 0.000 0.239 17 K C -0.756 175.953 176.600 0.182 0.000 0.991 17 K CA -1.533 54.844 56.287 0.150 0.000 0.845 17 K CB 3.416 36.017 32.500 0.168 0.000 1.197 17 K HN -0.538 7.836 8.250 0.138 -0.041 0.441 18 T N 3.134 117.800 114.554 0.188 0.000 2.848 18 T HA -0.129 4.279 4.350 0.098 0.000 0.283 18 T C 0.500 175.376 174.700 0.293 0.000 0.919 18 T CA 0.459 62.666 62.100 0.178 0.000 1.071 18 T CB -0.827 68.134 68.868 0.156 0.000 0.912 18 T HN 0.151 8.497 8.240 0.176 0.000 0.570 19 V N 7.807 127.801 119.914 0.133 0.000 2.493 19 V HA -0.365 3.815 4.120 0.100 0.000 0.292 19 V C -0.447 175.787 176.094 0.233 0.000 1.016 19 V CA 1.099 63.430 62.300 0.051 0.000 1.097 19 V CB -0.541 31.149 31.823 -0.221 0.000 0.947 19 V HN -0.210 8.001 8.190 0.035 0.000 0.479 20 Y N 6.687 127.048 120.300 0.102 0.000 2.346 20 Y HA -0.069 4.559 4.550 0.130 0.000 0.330 20 Y C 0.969 176.940 175.900 0.119 0.000 1.178 20 Y CA 0.311 58.486 58.100 0.126 0.000 1.331 20 Y CB 1.079 39.624 38.460 0.142 0.000 1.253 20 Y HN 0.183 8.798 8.280 0.559 0.000 0.529 21 F N 3.331 123.324 119.950 0.072 0.000 2.250 21 F HA -0.471 4.076 4.527 0.033 0.000 0.301 21 F C -0.949 174.901 175.800 0.083 0.000 1.077 21 F CA 2.399 60.426 58.000 0.045 0.000 1.348 21 F CB 0.223 39.222 39.000 -0.002 0.000 1.040 21 F HN 0.136 8.575 8.300 0.231 0.000 0.509 22 A N -1.619 121.342 122.820 0.234 0.000 1.873 22 A HA -0.119 4.254 4.320 0.089 0.000 0.215 22 A C 0.413 178.014 177.584 0.029 0.000 1.186 22 A CA 1.897 54.015 52.037 0.136 0.000 0.616 22 A CB -0.397 18.742 19.000 0.231 0.000 0.823 22 A HN -0.414 7.932 8.150 0.377 0.030 0.442 23 E N -3.971 116.288 120.200 0.099 0.000 2.465 23 E HA 0.112 4.480 4.350 0.030 0.000 0.195 23 E C -0.640 175.976 176.600 0.026 0.000 1.028 23 E CA -1.363 55.082 56.400 0.074 0.000 0.899 23 E CB -0.148 29.649 29.700 0.162 0.000 1.032 23 E HN -0.439 8.043 8.360 0.203 0.000 0.468 24 K N 1.107 121.481 120.400 -0.045 0.000 2.416 24 K HA -0.117 4.170 4.320 -0.056 0.000 0.283 24 K C -0.658 175.892 176.600 -0.082 0.000 1.037 24 K CA 0.622 56.862 56.287 -0.079 0.000 0.995 24 K CB 0.365 32.789 32.500 -0.126 0.000 0.938 24 K HN -0.391 7.609 8.250 -0.075 0.205 0.475 25 V N 6.585 126.493 119.914 -0.011 0.000 2.443 25 V HA 0.342 4.449 4.120 -0.022 0.000 0.293 25 V C -2.163 173.995 176.094 0.107 0.000 1.021 25 V CA -1.863 60.453 62.300 0.025 0.000 0.848 25 V CB 2.492 34.339 31.823 0.040 0.000 0.998 25 V HN -0.130 8.063 8.190 0.004 0.000 0.424 26 S N 8.910 124.648 115.700 0.062 0.000 2.505 26 S HA 0.484 5.243 4.470 0.142 -0.204 0.276 26 S C -0.468 174.201 174.600 0.115 0.000 1.274 26 S CA -0.263 57.996 58.200 0.099 0.000 1.053 26 S CB 0.489 63.714 63.200 0.043 0.000 0.919 26 S HN 0.351 8.668 8.310 0.012 0.000 0.490 27 S N 3.628 119.461 115.700 0.220 0.000 2.543 27 S HA 0.084 4.559 4.470 0.008 0.000 0.271 27 S C -0.867 173.861 174.600 0.212 0.000 1.148 27 S CA 0.249 58.517 58.200 0.112 0.000 0.914 27 S CB 1.964 65.114 63.200 -0.082 0.000 1.096 27 S HN 0.404 8.916 8.310 0.337 0.000 0.471 28 L N 3.805 125.029 121.223 0.002 0.000 3.858 28 L HA -0.340 3.966 4.340 -0.056 0.000 0.425 28 L C -0.882 176.061 176.870 0.121 0.000 1.177 28 L CA 1.302 56.154 54.840 0.020 0.000 0.943 28 L CB -2.147 39.920 42.059 0.014 0.000 1.861 28 L HN 0.572 8.743 8.230 -0.099 0.000 0.985 29 G N -5.196 103.668 108.800 0.107 0.000 2.272 29 G HA2 -0.324 3.673 3.960 0.061 0.000 0.280 29 G HA3 -0.324 3.671 3.960 0.058 0.000 0.280 29 G C -1.443 173.512 174.900 0.092 0.000 1.067 29 G CA -0.040 45.110 45.100 0.082 0.000 0.902 29 G HN 0.046 8.356 8.290 0.087 0.032 0.500 30 K N -1.810 118.686 120.400 0.160 0.000 2.533 30 K HA 0.248 4.528 4.320 -0.067 0.000 0.284 30 K C -2.861 173.732 176.600 -0.012 0.000 1.025 30 K CA -1.293 54.997 56.287 0.005 0.000 0.900 30 K CB 2.932 35.344 32.500 -0.147 0.000 1.519 30 K HN -0.506 7.800 8.250 0.249 0.093 0.432 31 D N 1.354 121.587 120.400 -0.278 0.000 2.414 31 D HA 0.621 5.449 4.640 0.037 -0.166 0.232 31 D C -0.713 175.370 176.300 -0.363 0.000 1.070 31 D CA -0.744 53.151 54.000 -0.174 0.000 0.839 31 D CB 0.740 41.456 40.800 -0.140 0.000 1.079 31 D HN 0.308 8.442 8.370 -0.393 0.000 0.521 32 W N 0.890 122.124 121.300 -0.111 0.000 3.075 32 W HA 0.394 4.986 4.660 -0.114 0.000 0.334 32 W C -0.411 175.980 176.519 -0.214 0.000 1.288 32 W CA -1.632 55.644 57.345 -0.116 0.000 1.095 32 W CB 2.441 31.887 29.460 -0.022 0.000 1.564 32 W HN -0.076 8.348 8.180 0.406 0.000 0.629 33 H N -0.879 118.367 119.070 0.294 0.000 2.492 33 H HA 0.391 5.041 4.556 0.156 0.000 0.345 33 H C 1.278 176.684 175.328 0.131 0.000 1.136 33 H CA -0.813 55.346 56.048 0.186 0.000 1.202 33 H CB 2.877 32.747 29.762 0.181 0.000 1.524 33 H HN 0.355 8.902 8.280 0.444 0.000 0.506 34 K N 2.950 123.462 120.400 0.187 0.000 2.362 34 K HA -0.308 3.991 4.320 -0.036 0.000 0.202 34 K C 0.149 176.668 176.600 -0.136 0.000 1.045 34 K CA 2.279 58.552 56.287 -0.023 0.000 0.936 34 K CB -0.198 32.233 32.500 -0.116 0.000 0.747 34 K HN 0.591 8.975 8.250 0.223 0.000 0.467 35 F N -5.982 114.019 119.950 0.086 0.000 2.678 35 F HA 0.167 4.702 4.527 0.013 0.000 0.291 35 F C 0.420 176.245 175.800 0.042 0.000 1.123 35 F CA 0.822 58.844 58.000 0.036 0.000 1.395 35 F CB 0.725 39.728 39.000 0.004 0.000 1.121 35 F HN -0.422 8.029 8.300 0.361 0.067 0.592 36 C N -1.713 117.752 119.300 0.274 0.000 2.495 36 C HA -0.088 4.474 4.460 0.170 0.000 0.275 36 C C 0.756 175.799 174.990 0.089 0.000 1.392 36 C CA 0.434 59.580 59.018 0.212 0.000 1.766 36 C CB -0.169 27.770 27.740 0.331 0.000 1.933 36 C HN -0.274 8.027 8.230 0.342 0.135 0.519 37 L N 2.394 123.631 121.223 0.023 0.000 2.650 37 L HA -0.078 4.089 4.340 -0.288 0.000 0.239 37 L C -2.250 174.511 176.870 -0.181 0.000 1.412 37 L CA 0.152 54.895 54.840 -0.162 0.000 1.219 37 L CB -1.545 40.416 42.059 -0.163 0.000 1.534 37 L HN -0.119 8.122 8.230 0.077 0.035 0.430 38 K N 0.019 120.325 120.400 -0.158 0.000 2.541 38 K HA 0.344 4.574 4.320 -0.149 0.000 0.250 38 K C -1.280 175.223 176.600 -0.162 0.000 0.950 38 K CA -2.287 53.921 56.287 -0.131 0.000 0.805 38 K CB 2.638 35.111 32.500 -0.044 0.000 1.166 38 K HN 0.068 8.156 8.250 -0.136 0.081 0.430 39 C N 5.663 124.859 119.300 -0.172 0.000 2.608 39 C HA -0.246 4.035 4.460 -0.299 0.000 0.407 39 C C 0.988 175.945 174.990 -0.055 0.000 1.322 39 C CA 2.100 61.026 59.018 -0.152 0.000 1.778 39 C CB 0.410 28.122 27.740 -0.047 0.000 2.654 39 C HN 0.644 8.777 8.230 -0.161 0.000 0.622 40 E N 5.954 126.157 120.200 0.004 0.000 2.415 40 E HA 0.078 4.464 4.350 0.060 0.000 0.197 40 E C 0.472 177.188 176.600 0.193 0.000 1.007 40 E CA 1.558 58.029 56.400 0.118 0.000 0.890 40 E CB 0.590 30.398 29.700 0.180 0.000 0.891 40 E HN 0.653 8.980 8.360 -0.055 0.000 0.496 41 R N -1.539 119.118 120.500 0.261 0.000 2.062 41 R HA 0.023 4.453 4.340 0.151 0.000 0.218 41 R C 1.391 177.759 176.300 0.113 0.000 1.161 41 R CA 1.795 58.008 56.100 0.188 0.000 0.994 41 R CB 1.038 31.464 30.300 0.209 0.000 0.888 41 R HN -0.142 8.324 8.270 0.327 0.000 0.442 42 C N -2.870 116.494 119.300 0.107 0.000 2.512 42 C HA 0.207 4.702 4.460 0.058 0.000 0.276 42 C C -0.125 174.891 174.990 0.043 0.000 1.368 42 C CA -1.331 57.726 59.018 0.065 0.000 1.755 42 C CB 0.249 28.026 27.740 0.061 0.000 2.008 42 C HN -0.266 8.048 8.230 0.141 0.000 0.511 43 S N 0.699 116.422 115.700 0.037 0.000 3.783 43 S HA -0.326 4.397 4.470 0.004 -0.251 0.360 43 S C -1.551 173.050 174.600 0.002 0.000 1.006 43 S CA 1.165 59.374 58.200 0.016 0.000 1.115 43 S CB -1.486 61.730 63.200 0.026 0.000 0.893 43 S HN 0.114 8.455 8.310 0.050 0.000 0.475 44 K N -0.062 120.331 120.400 -0.011 0.000 2.316 44 K HA 0.248 4.560 4.320 -0.012 0.000 0.251 44 K C -0.563 176.010 176.600 -0.044 0.000 0.934 44 K CA -1.724 54.552 56.287 -0.018 0.000 0.802 44 K CB 2.579 35.075 32.500 -0.006 0.000 1.171 44 K HN -0.776 7.465 8.250 -0.014 0.000 0.426 45 T N 5.474 120.001 114.554 -0.045 0.000 2.765 45 T HA -0.310 3.991 4.350 -0.081 0.000 0.275 45 T C -0.222 174.432 174.700 -0.077 0.000 1.007 45 T CA 2.674 64.734 62.100 -0.066 0.000 1.175 45 T CB 0.043 68.876 68.868 -0.058 0.000 0.993 45 T HN 0.145 8.365 8.240 -0.033 0.000 0.510 46 L N 7.140 128.295 121.223 -0.114 0.000 2.397 46 L HA 0.356 4.641 4.340 -0.092 0.000 0.266 46 L C 0.128 176.938 176.870 -0.100 0.000 1.040 46 L CA -1.101 53.663 54.840 -0.128 0.000 0.800 46 L CB 1.968 43.882 42.059 -0.241 0.000 1.324 46 L HN 0.213 8.365 8.230 -0.131 0.000 0.469 47 T N 2.315 116.829 114.554 -0.066 0.000 2.812 47 T HA 0.387 4.705 4.350 -0.054 0.000 0.282 47 T C -2.509 172.185 174.700 -0.009 0.000 0.990 47 T CA -3.187 58.890 62.100 -0.038 0.000 0.960 47 T CB 1.066 69.922 68.868 -0.019 0.000 0.948 47 T HN 0.011 8.218 8.240 -0.055 0.000 0.438 48 P HA -0.158 4.237 4.420 -0.041 0.000 0.269 48 P C 0.115 177.386 177.300 -0.048 0.000 1.252 48 P CA -0.218 62.857 63.100 -0.042 0.000 0.780 48 P CB -0.418 31.255 31.700 -0.046 0.000 0.829 49 G N 5.005 113.747 108.800 -0.097 0.000 2.226 49 G HA2 -0.242 3.634 3.960 -0.141 0.000 0.176 49 G HA3 -0.242 3.680 3.960 -0.065 0.000 0.176 49 G C -0.665 174.171 174.900 -0.105 0.000 1.042 49 G CA -0.184 44.851 45.100 -0.109 0.000 0.732 49 G HN 0.327 8.532 8.290 -0.141 0.000 0.494 50 G N -1.062 107.647 108.800 -0.152 0.000 4.529 50 G HA2 -0.001 3.927 3.960 -0.054 0.000 0.230 50 G HA3 -0.001 3.957 3.960 -0.004 0.000 0.230 50 G C -2.459 172.396 174.900 -0.076 0.000 3.287 50 G CA 0.578 45.638 45.100 -0.067 0.000 0.646 50 G HN -0.360 7.784 8.290 -0.243 0.000 0.205 51 H N -3.544 115.393 119.070 -0.221 0.000 2.990 51 H HA 0.326 4.508 4.556 -0.623 0.000 0.336 51 H C -2.692 172.412 175.328 -0.373 0.000 1.306 51 H CA -2.344 53.469 56.048 -0.392 0.000 1.118 51 H CB 1.728 31.304 29.762 -0.311 0.000 1.856 51 H HN -0.836 7.113 8.280 -0.552 0.000 0.538 52 A N -1.266 121.465 122.820 -0.148 0.000 2.264 52 A HA 0.281 4.478 4.320 -0.204 0.000 0.304 52 A C -1.509 176.213 177.584 0.231 0.000 1.100 52 A CA -1.312 50.662 52.037 -0.104 0.000 0.839 52 A CB 1.811 20.610 19.000 -0.335 0.000 1.121 52 A HN 0.185 8.219 8.150 -0.192 0.000 0.496 53 E N -1.885 118.461 120.200 0.244 0.000 2.314 53 E HA 0.283 4.993 4.350 0.388 -0.128 0.272 53 E C -1.772 175.212 176.600 0.641 0.000 0.884 53 E CA -1.153 55.490 56.400 0.405 0.000 0.753 53 E CB 3.613 33.507 29.700 0.323 0.000 1.213 53 E HN 0.077 8.497 8.360 0.100 0.000 0.432 54 H N 3.621 123.083 119.070 0.654 0.000 3.224 54 H HA 0.292 5.187 4.556 0.565 0.000 0.331 54 H C -0.942 174.684 175.328 0.497 0.000 1.002 54 H CA 0.937 57.370 56.048 0.641 0.000 1.473 54 H CB 2.590 32.783 29.762 0.719 0.000 1.830 54 H HN 0.689 9.280 8.280 0.700 0.109 0.485 55 D N 7.500 127.929 120.400 0.048 0.000 3.017 55 D HA -0.291 4.354 4.640 0.008 0.000 0.220 55 D C -0.050 176.283 176.300 0.054 0.000 1.141 55 D CA 0.370 54.321 54.000 -0.080 0.000 0.848 55 D CB -0.348 40.206 40.800 -0.410 0.000 1.102 55 D HN 0.606 9.137 8.370 0.269 0.000 0.427 56 G N -5.561 103.338 108.800 0.165 0.000 2.299 56 G HA2 -0.442 3.657 3.960 0.232 0.000 0.237 56 G HA3 -0.442 3.592 3.960 0.124 0.000 0.237 56 G C -0.555 174.514 174.900 0.281 0.000 1.027 56 G CA 0.056 45.276 45.100 0.200 0.000 0.619 56 G HN 0.279 8.672 8.290 0.222 0.030 0.513 57 K N 2.841 123.345 120.400 0.173 0.000 2.201 57 K HA 0.425 4.751 4.320 0.010 0.000 0.278 57 K C -1.942 174.398 176.600 -0.433 0.000 1.027 57 K CA -3.290 52.956 56.287 -0.068 0.000 0.909 57 K CB -0.212 32.243 32.500 -0.074 0.000 1.062 57 K HN -0.628 7.626 8.250 0.178 0.103 0.465 58 P HA 0.442 4.872 4.420 -0.262 -0.167 0.272 58 P C -1.406 175.237 177.300 -1.096 0.000 1.230 58 P CA -0.494 62.190 63.100 -0.693 0.000 0.788 58 P CB 0.760 31.863 31.700 -0.994 0.000 0.949 59 F N -3.474 116.477 119.950 0.002 0.000 2.639 59 F HA 0.233 4.769 4.527 0.014 0.000 0.326 59 F C 0.245 176.062 175.800 0.028 0.000 1.150 59 F CA -1.099 56.944 58.000 0.071 0.000 1.057 59 F CB 3.216 42.363 39.000 0.246 0.000 1.300 59 F HN 0.313 8.506 8.300 -0.011 0.100 0.486 60 C N 4.095 123.489 119.300 0.156 0.000 2.674 60 C HA -0.179 4.250 4.460 -0.051 0.000 0.405 60 C C 1.503 176.545 174.990 0.087 0.000 1.285 60 C CA 1.547 60.600 59.018 0.059 0.000 1.845 60 C CB 0.349 28.142 27.740 0.089 0.000 2.689 60 C HN 0.724 9.053 8.230 0.165 0.000 0.643 61 H N 2.370 121.487 119.070 0.079 0.000 2.321 61 H HA -0.389 4.140 4.556 -0.045 0.000 0.295 61 H C -0.313 175.073 175.328 0.097 0.000 1.102 61 H CA 3.788 59.852 56.048 0.028 0.000 1.266 61 H CB 0.346 30.102 29.762 -0.011 0.000 1.363 61 H HN 0.521 8.762 8.280 -0.065 0.000 0.492 62 K N -5.219 115.315 120.400 0.224 0.000 2.870 62 K HA 0.138 4.643 4.320 0.188 -0.072 0.290 62 K C -1.778 174.894 176.600 0.121 0.000 1.070 62 K CA -1.095 55.294 56.287 0.170 0.000 0.843 62 K CB -0.470 32.116 32.500 0.143 0.000 1.475 62 K HN -0.718 7.660 8.250 0.216 0.001 0.359 63 P HA 0.141 4.619 4.420 0.096 0.000 0.230 63 P C 0.415 177.779 177.300 0.106 0.000 1.158 63 P CA 0.483 63.637 63.100 0.091 0.000 0.769 63 P CB -0.111 31.624 31.700 0.058 0.000 0.807 64 C N -0.796 118.579 119.300 0.124 0.000 2.277 64 C HA -0.381 4.137 4.460 0.097 0.000 0.270 64 C C 2.083 177.154 174.990 0.136 0.000 1.131 64 C CA 4.273 63.375 59.018 0.140 0.000 1.793 64 C CB -1.204 26.663 27.740 0.211 0.000 1.882 64 C HN -0.028 8.212 8.230 0.119 0.061 0.410 65 Y N -0.058 120.298 120.300 0.093 0.000 2.097 65 Y HA -0.570 4.039 4.550 0.098 0.000 0.282 65 Y C 1.395 177.362 175.900 0.112 0.000 1.152 65 Y CA 3.962 62.116 58.100 0.090 0.000 1.136 65 Y CB -0.173 38.308 38.460 0.035 0.000 0.975 65 Y HN -0.466 8.021 8.280 0.345 0.000 0.498 66 A N -1.769 121.195 122.820 0.239 0.000 1.882 66 A HA -0.522 3.911 4.320 0.189 0.000 0.220 66 A C 2.577 180.192 177.584 0.053 0.000 1.253 66 A CA 2.960 55.085 52.037 0.147 0.000 0.664 66 A CB -1.039 18.032 19.000 0.119 0.000 0.838 66 A HN -0.387 7.942 8.150 0.298 0.000 0.460 67 T N 1.231 115.796 114.554 0.017 0.000 2.536 67 T HA -0.518 3.818 4.350 -0.024 0.000 0.263 67 T C 1.793 176.425 174.700 -0.114 0.000 1.115 67 T CA 4.370 66.448 62.100 -0.037 0.000 1.180 67 T CB -0.019 68.826 68.868 -0.038 0.000 0.864 67 T HN -0.140 8.018 8.240 0.042 0.107 0.419 68 L N -2.266 118.842 121.223 -0.193 0.000 2.103 68 L HA -0.357 3.759 4.340 -0.374 0.000 0.215 68 L C 1.378 177.918 176.870 -0.550 0.000 1.080 68 L CA 2.709 57.304 54.840 -0.409 0.000 0.764 68 L CB 0.096 41.808 42.059 -0.580 0.000 0.890 68 L HN -0.835 7.300 8.230 -0.158 0.000 0.435 69 F N -1.451 118.217 119.950 -0.470 0.000 2.318 69 F HA 0.070 4.397 4.527 -0.334 0.000 0.356 69 F C -1.066 174.627 175.800 -0.179 0.000 1.109 69 F CA -0.473 57.314 58.000 -0.356 0.000 1.234 69 F CB -1.288 37.457 39.000 -0.424 0.000 1.545 69 F HN -0.497 7.688 8.300 -0.008 0.111 0.534 70 G N 0.511 109.276 108.800 -0.057 0.000 2.646 70 G HA2 0.139 4.107 3.960 0.013 0.000 0.291 70 G HA3 0.139 4.087 3.960 -0.021 0.000 0.291 70 G C -1.936 172.936 174.900 -0.047 0.000 1.445 70 G CA -0.473 44.613 45.100 -0.024 0.000 0.814 70 G HN -0.783 7.415 8.290 -0.153 0.000 0.495 71 S N -0.691 114.994 115.700 -0.025 0.000 2.652 71 S HA 0.009 4.456 4.470 -0.039 0.000 0.270 71 S C 0.642 175.224 174.600 -0.030 0.000 1.243 71 S CA -0.456 57.727 58.200 -0.028 0.000 0.999 71 S CB 1.182 64.374 63.200 -0.014 0.000 0.973 71 S HN 0.141 8.445 8.310 -0.010 0.000 0.544 72 G N 0.429 109.212 108.800 -0.030 0.000 2.325 72 G HA2 -0.165 3.779 3.960 -0.027 0.000 0.274 72 G HA3 -0.165 3.783 3.960 -0.020 0.000 0.274 72 G C -1.631 173.249 174.900 -0.032 0.000 0.921 72 G CA -0.576 44.508 45.100 -0.027 0.000 1.340 72 G HN 0.252 8.525 8.290 -0.030 0.000 0.447 73 P HA 0.126 4.514 4.420 -0.052 0.000 0.272 73 P C -0.427 176.851 177.300 -0.037 0.000 1.240 73 P CA -0.980 62.091 63.100 -0.049 0.000 0.791 73 P CB 0.756 32.417 31.700 -0.065 0.000 0.978 74 S N 1.426 117.105 115.700 -0.035 0.000 2.702 74 S HA -0.189 4.268 4.470 -0.021 0.000 0.314 74 S C -0.747 173.839 174.600 -0.024 0.000 1.244 74 S CA 1.655 59.839 58.200 -0.026 0.000 1.058 74 S CB -0.003 63.182 63.200 -0.024 0.000 0.783 74 S HN 0.107 8.392 8.310 -0.042 0.000 0.503 75 S N 3.786 119.475 115.700 -0.018 0.000 2.579 75 S HA 0.068 4.528 4.470 -0.016 0.000 0.290 75 S C -0.772 173.820 174.600 -0.012 0.000 1.123 75 S CA -0.256 57.934 58.200 -0.016 0.000 0.894 75 S CB 1.148 64.338 63.200 -0.018 0.000 1.095 75 S HN -0.260 8.040 8.310 -0.016 0.000 0.450 76 G N 0.000 108.794 108.800 -0.010 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 76 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 76 G HN 0.000 8.284 8.290 -0.011 0.000 0.925