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 1hky_1_A DATA FIRST_RESID 1 DATA SEQUENCE DYKDDDDKVK LTcYQNGVSF TGGKAISEAK AASSQAcQEL cEKDAKcRFF DATA SEQUENCE TLASGKcSLF ADDAALRPTK SDGAVSGNKR cILLED 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 D HA 0.000 4.667 4.640 0.045 0.000 0.175 1 D C 0.000 176.425 176.300 0.209 0.000 2.045 1 D CA 0.000 54.065 54.000 0.109 0.000 0.868 1 D CB 0.000 40.875 40.800 0.125 0.000 0.688 2 Y N -2.111 118.188 120.300 -0.001 0.000 2.855 2 Y HA -0.383 4.167 4.550 -0.001 0.000 0.414 2 Y C 0.450 176.350 175.900 -0.000 0.000 1.503 2 Y CA 1.103 59.203 58.100 -0.001 0.000 1.572 2 Y CB -0.090 38.369 38.460 -0.001 0.000 1.659 2 Y HN -0.118 8.099 8.280 -0.106 0.000 0.429 3 K N -1.262 119.268 120.400 0.217 0.000 2.393 3 K HA -0.075 4.291 4.320 0.076 0.000 0.193 3 K C 0.726 177.377 176.600 0.085 0.000 1.026 3 K CA 0.576 56.928 56.287 0.109 0.000 1.064 3 K CB -0.082 32.471 32.500 0.088 0.000 0.833 3 K HN 0.003 8.448 8.250 0.326 0.000 0.521 4 D N 0.109 120.568 120.400 0.099 0.000 2.178 4 D HA -0.193 4.605 4.640 0.032 -0.139 0.202 4 D C 1.516 177.841 176.300 0.042 0.000 0.974 4 D CA 3.093 57.122 54.000 0.048 0.000 0.841 4 D CB 0.075 40.886 40.800 0.019 0.000 0.953 4 D HN -0.159 8.248 8.370 0.162 0.061 0.478 5 D N -2.028 118.406 120.400 0.057 0.000 2.277 5 D HA -0.057 4.602 4.640 0.032 0.000 0.208 5 D C 0.836 177.155 176.300 0.032 0.000 0.962 5 D CA 2.332 56.357 54.000 0.040 0.000 0.865 5 D CB 0.392 41.219 40.800 0.045 0.000 0.939 5 D HN -0.620 7.780 8.370 0.083 0.020 0.510 6 D N -2.795 117.626 120.400 0.035 0.000 2.178 6 D HA -0.139 4.515 4.640 0.022 0.000 0.201 6 D C -0.534 175.778 176.300 0.021 0.000 0.980 6 D CA 1.899 55.915 54.000 0.026 0.000 0.842 6 D CB 0.218 41.035 40.800 0.027 0.000 0.948 6 D HN -0.230 8.015 8.370 0.046 0.153 0.472 7 D N -2.383 118.031 120.400 0.022 0.000 2.185 7 D HA 0.056 4.706 4.640 0.016 0.000 0.247 7 D C -0.984 175.325 176.300 0.016 0.000 1.027 7 D CA -0.599 53.411 54.000 0.018 0.000 0.861 7 D CB 1.563 42.373 40.800 0.017 0.000 1.202 7 D HN -0.787 7.574 8.370 0.026 0.024 0.453 8 K N 0.856 121.265 120.400 0.014 0.000 2.166 8 K HA 0.259 4.587 4.320 0.013 0.000 0.245 8 K C -0.374 176.234 176.600 0.013 0.000 0.967 8 K CA -0.741 55.554 56.287 0.014 0.000 0.863 8 K CB 1.263 33.771 32.500 0.014 0.000 1.107 8 K HN 0.197 8.455 8.250 0.014 0.000 0.436 9 V N -2.512 117.409 119.914 0.013 0.000 2.962 9 V HA 0.218 4.346 4.120 0.014 0.000 0.313 9 V C -0.705 175.400 176.094 0.018 0.000 1.099 9 V CA -1.403 60.906 62.300 0.014 0.000 0.971 9 V CB 2.020 33.849 31.823 0.009 0.000 1.028 9 V HN -0.047 8.151 8.190 0.013 0.000 0.430 10 K N 2.565 122.978 120.400 0.022 0.000 2.258 10 K HA 0.088 4.426 4.320 0.030 0.000 0.284 10 K C -0.126 176.495 176.600 0.034 0.000 1.051 10 K CA 0.211 56.516 56.287 0.030 0.000 0.923 10 K CB 0.124 32.643 32.500 0.032 0.000 1.046 10 K HN 0.056 8.319 8.250 0.021 0.000 0.474 11 L N 1.535 122.782 121.223 0.041 0.000 2.781 11 L HA 0.225 4.583 4.340 0.030 0.000 0.245 11 L C -0.357 176.560 176.870 0.078 0.000 1.118 11 L CA -0.221 54.643 54.840 0.040 0.000 0.918 11 L CB 0.431 42.502 42.059 0.021 0.000 1.246 11 L HN 0.238 8.494 8.230 0.044 0.000 0.526 12 T N 0.375 114.992 114.554 0.104 0.000 2.729 12 T HA 0.016 4.526 4.350 0.266 0.000 0.296 12 T C -1.129 173.657 174.700 0.144 0.000 0.928 12 T CA 0.040 62.248 62.100 0.180 0.000 1.045 12 T CB 0.067 69.036 68.868 0.169 0.000 0.902 12 T HN -0.399 7.889 8.240 0.080 0.000 0.500 13 c N 6.497 125.238 118.600 0.234 0.000 2.971 13 c HA 0.240 4.845 4.570 0.058 0.000 0.239 13 c C -2.230 172.061 174.090 0.335 0.000 1.647 13 c CA -0.625 55.820 56.329 0.193 0.000 1.088 13 c CB 0.204 42.848 42.510 0.223 0.000 1.982 13 c HN 0.558 9.018 8.230 0.384 0.000 0.643 14 Y N -1.622 118.799 120.300 0.203 0.000 2.567 14 Y HA 0.203 4.944 4.550 0.317 0.000 0.333 14 Y C -1.876 174.079 175.900 0.092 0.000 1.106 14 Y CA -2.506 55.723 58.100 0.214 0.000 1.157 14 Y CB 2.038 40.617 38.460 0.199 0.000 1.277 14 Y HN -0.520 7.682 8.280 -0.129 0.000 0.490 15 Q N 1.377 121.269 119.800 0.154 0.000 2.406 15 Q HA 0.106 4.425 4.340 -0.036 0.000 0.244 15 Q C -1.854 174.185 176.000 0.065 0.000 0.884 15 Q CA -0.304 55.515 55.803 0.026 0.000 0.813 15 Q CB 3.438 32.150 28.738 -0.044 0.000 1.368 15 Q HN 0.058 8.472 8.270 0.241 0.000 0.439 16 N N 6.644 125.403 118.700 0.100 0.000 2.400 16 N HA -0.092 4.887 4.740 0.065 -0.200 0.267 16 N C -0.664 174.846 175.510 0.000 0.000 1.208 16 N CA 0.899 53.989 53.050 0.065 0.000 0.951 16 N CB -0.234 38.306 38.487 0.088 0.000 1.227 16 N HN 0.383 8.835 8.380 0.119 0.000 0.488 17 G N 4.315 113.089 108.800 -0.043 0.000 2.579 17 G HA2 0.254 4.156 3.960 -0.096 0.000 0.160 17 G HA3 0.254 4.185 3.960 -0.048 0.000 0.160 17 G C -2.205 172.637 174.900 -0.097 0.000 1.386 17 G CA 0.610 45.666 45.100 -0.073 0.000 0.713 17 G HN 0.261 8.520 8.290 -0.051 0.000 0.688 18 V N -3.694 116.115 119.914 -0.175 0.000 3.048 18 V HA 0.597 4.796 4.120 -0.116 -0.149 0.303 18 V C -1.559 174.344 176.094 -0.318 0.000 1.214 18 V CA -2.701 59.486 62.300 -0.190 0.000 0.984 18 V CB 2.944 34.670 31.823 -0.162 0.000 1.054 18 V HN -0.551 7.500 8.190 -0.232 0.000 0.430 19 S N 1.150 116.736 115.700 -0.190 0.000 2.618 19 S HA 0.017 4.387 4.470 -0.167 0.000 0.254 19 S C -0.825 173.655 174.600 -0.199 0.000 1.284 19 S CA 1.214 59.324 58.200 -0.150 0.000 0.975 19 S CB 1.352 64.552 63.200 0.000 0.000 1.022 19 S HN 0.189 8.434 8.310 -0.107 0.000 0.571 20 F N -3.144 116.851 119.950 0.076 0.000 2.613 20 F HA 0.791 5.507 4.527 -0.011 -0.195 0.310 20 F C -0.366 175.493 175.800 0.099 0.000 1.085 20 F CA -1.176 56.852 58.000 0.048 0.000 0.945 20 F CB 4.968 43.971 39.000 0.005 0.000 1.298 20 F HN 0.122 8.552 8.300 0.215 0.000 0.455 21 T N -0.406 114.314 114.554 0.276 0.000 2.700 21 T HA 0.201 4.678 4.350 0.212 0.000 0.307 21 T C -0.594 174.148 174.700 0.070 0.000 1.580 21 T CA -0.663 61.539 62.100 0.169 0.000 0.992 21 T CB 2.325 71.273 68.868 0.133 0.000 1.577 21 T HN 0.459 8.847 8.240 0.247 0.000 0.496 22 G N 0.770 109.609 108.800 0.065 0.000 2.186 22 G HA2 -0.315 3.650 3.960 0.008 0.000 0.266 22 G HA3 -0.315 3.664 3.960 0.033 0.000 0.266 22 G C -1.020 173.876 174.900 -0.006 0.000 0.982 22 G CA 1.005 46.120 45.100 0.024 0.000 0.670 22 G HN 0.271 8.613 8.290 0.087 0.000 0.533 23 G N -1.101 107.703 108.800 0.007 0.000 2.574 23 G HA2 0.075 3.957 3.960 -0.129 0.000 0.248 23 G HA3 0.075 4.014 3.960 -0.099 -0.039 0.248 23 G C -0.611 174.344 174.900 0.092 0.000 1.422 23 G CA -0.934 44.146 45.100 -0.033 0.000 1.051 23 G HN -0.305 7.949 8.290 0.066 0.076 0.560 24 K N -0.356 120.132 120.400 0.146 0.000 3.045 24 K HA 0.195 4.585 4.320 0.117 0.000 0.214 24 K C -0.898 175.856 176.600 0.257 0.000 1.213 24 K CA -0.905 55.479 56.287 0.162 0.000 1.111 24 K CB -0.070 32.489 32.500 0.099 0.000 1.454 24 K HN 0.356 8.670 8.250 0.106 0.000 0.498 25 A N 0.050 123.047 122.820 0.295 0.000 2.540 25 A HA -0.142 4.099 4.320 -0.132 0.000 0.239 25 A C 0.772 178.340 177.584 -0.027 0.000 1.061 25 A CA 0.807 52.849 52.037 0.009 0.000 0.758 25 A CB 0.455 19.372 19.000 -0.139 0.000 0.991 25 A HN -0.088 8.202 8.150 0.327 0.056 0.502 26 I N -2.896 117.625 120.570 -0.081 0.000 3.941 26 I HA 0.267 4.430 4.170 -0.013 0.000 0.321 26 I C 0.106 176.183 176.117 -0.065 0.000 1.284 26 I CA 0.007 61.283 61.300 -0.040 0.000 1.226 26 I CB 0.840 38.833 38.000 -0.012 0.000 1.045 26 I HN 0.154 8.267 8.210 -0.161 0.000 0.420 27 S N -0.453 115.175 115.700 -0.120 0.000 2.579 27 S HA 0.083 4.511 4.470 -0.069 0.000 0.290 27 S C -2.545 171.975 174.600 -0.134 0.000 1.123 27 S CA 0.450 58.591 58.200 -0.098 0.000 0.894 27 S CB 1.354 64.511 63.200 -0.072 0.000 1.095 27 S HN -0.619 7.528 8.310 -0.196 0.046 0.450 28 E N 3.035 123.184 120.200 -0.086 0.000 2.293 28 E HA 0.272 4.636 4.350 -0.090 -0.068 0.270 28 E C -1.754 174.825 176.600 -0.035 0.000 0.879 28 E CA -1.372 54.987 56.400 -0.069 0.000 0.756 28 E CB 2.873 32.543 29.700 -0.050 0.000 1.208 28 E HN 0.138 8.461 8.360 -0.061 0.000 0.428 29 A N 2.055 124.862 122.820 -0.022 0.000 2.282 29 A HA 0.239 4.548 4.320 -0.020 0.000 0.324 29 A C -1.333 176.248 177.584 -0.004 0.000 1.119 29 A CA -1.443 50.585 52.037 -0.016 0.000 0.880 29 A CB 2.047 21.034 19.000 -0.022 0.000 1.294 29 A HN 0.217 8.229 8.150 -0.015 0.129 0.493 30 K N -0.401 119.995 120.400 -0.007 0.000 3.205 30 K HA 0.158 4.481 4.320 0.005 0.000 0.202 30 K C -1.307 175.289 176.600 -0.006 0.000 1.160 30 K CA -1.012 55.274 56.287 -0.002 0.000 0.995 30 K CB -0.669 31.829 32.500 -0.003 0.000 1.041 30 K HN 0.274 8.516 8.250 -0.013 0.000 0.507 31 A N -0.522 122.293 122.820 -0.007 0.000 2.247 31 A HA 0.393 4.702 4.320 -0.018 0.000 0.313 31 A C -1.243 176.334 177.584 -0.010 0.000 1.109 31 A CA -0.515 51.513 52.037 -0.015 0.000 0.890 31 A CB 1.898 20.881 19.000 -0.028 0.000 1.239 31 A HN -0.458 7.636 8.150 -0.002 0.055 0.506 32 A N -3.538 119.270 122.820 -0.020 0.000 2.108 32 A HA 0.192 4.506 4.320 -0.010 0.000 0.206 32 A C -0.169 177.396 177.584 -0.032 0.000 1.212 32 A CA 0.687 52.712 52.037 -0.020 0.000 0.843 32 A CB 0.444 19.430 19.000 -0.023 0.000 0.902 32 A HN 0.268 8.401 8.150 -0.029 0.000 0.477 33 S N -2.105 113.565 115.700 -0.050 0.000 2.513 33 S HA 0.141 4.561 4.470 -0.084 0.000 0.299 33 S C 0.742 175.295 174.600 -0.077 0.000 1.087 33 S CA -1.818 56.333 58.200 -0.083 0.000 1.012 33 S CB 2.408 65.538 63.200 -0.117 0.000 1.044 33 S HN -0.452 7.829 8.310 -0.048 0.000 0.485 34 S N 7.050 122.711 115.700 -0.065 0.000 2.420 34 S HA -0.353 4.120 4.470 0.005 0.000 0.237 34 S C 1.423 175.911 174.600 -0.187 0.000 1.023 34 S CA 3.266 61.443 58.200 -0.038 0.000 0.991 34 S CB -0.032 63.281 63.200 0.188 0.000 0.792 34 S HN 0.589 8.849 8.310 -0.083 0.000 0.488 35 Q N 2.349 122.055 119.800 -0.157 0.000 2.045 35 Q HA -0.317 3.936 4.340 -0.146 0.000 0.206 35 Q C 1.806 177.719 176.000 -0.146 0.000 0.991 35 Q CA 3.106 58.822 55.803 -0.145 0.000 0.851 35 Q CB -0.928 27.742 28.738 -0.113 0.000 0.911 35 Q HN 0.198 8.333 8.270 -0.161 0.038 0.418 36 A N -2.079 120.671 122.820 -0.117 0.000 1.972 36 A HA -0.222 4.045 4.320 -0.088 0.000 0.219 36 A C 2.107 179.620 177.584 -0.119 0.000 1.169 36 A CA 2.744 54.722 52.037 -0.097 0.000 0.635 36 A CB -0.755 18.204 19.000 -0.069 0.000 0.810 36 A HN -0.317 7.769 8.150 -0.107 0.000 0.446 37 c N -2.746 115.762 118.600 -0.153 0.000 2.448 37 c HA -0.200 4.305 4.570 -0.109 0.000 0.280 37 c C 2.558 176.472 174.090 -0.294 0.000 1.398 37 c CA 2.695 58.918 56.329 -0.176 0.000 1.774 37 c CB -2.140 40.292 42.510 -0.130 0.000 1.888 37 c HN -0.403 7.603 8.230 -0.151 0.133 0.519 38 Q N 0.111 119.688 119.800 -0.371 0.000 2.137 38 Q HA -0.221 3.837 4.340 -0.470 0.000 0.198 38 Q C 2.432 178.319 176.000 -0.189 0.000 0.960 38 Q CA 3.081 58.663 55.803 -0.369 0.000 0.847 38 Q CB -0.435 28.094 28.738 -0.349 0.000 0.915 38 Q HN 0.137 8.046 8.270 -0.325 0.165 0.448 39 E N -0.386 119.728 120.200 -0.143 0.000 2.106 39 E HA -0.234 4.066 4.350 -0.083 0.000 0.192 39 E C 2.580 179.133 176.600 -0.080 0.000 0.984 39 E CA 2.974 59.318 56.400 -0.093 0.000 0.806 39 E CB 0.020 29.674 29.700 -0.076 0.000 0.750 39 E HN -0.616 7.653 8.360 -0.153 0.000 0.458 40 L N -2.706 118.465 121.223 -0.086 0.000 2.109 40 L HA -0.083 4.224 4.340 -0.055 0.000 0.207 40 L C 1.773 178.605 176.870 -0.064 0.000 1.086 40 L CA 3.091 57.892 54.840 -0.066 0.000 0.760 40 L CB -0.013 42.009 42.059 -0.061 0.000 0.910 40 L HN -0.537 7.631 8.230 -0.103 0.000 0.437 41 c N -1.060 117.493 118.600 -0.080 0.000 2.435 41 c HA -0.240 4.302 4.570 -0.046 0.000 0.279 41 c C 2.528 176.586 174.090 -0.053 0.000 1.321 41 c CA 2.660 58.953 56.329 -0.060 0.000 1.752 41 c CB -1.767 40.708 42.510 -0.059 0.000 1.959 41 c HN -0.241 7.923 8.230 -0.109 0.000 0.500 42 E N 0.201 120.364 120.200 -0.062 0.000 2.153 42 E HA -0.257 4.066 4.350 -0.045 0.000 0.194 42 E C 0.999 177.574 176.600 -0.041 0.000 0.988 42 E CA 2.606 58.977 56.400 -0.049 0.000 0.811 42 E CB -0.443 29.226 29.700 -0.052 0.000 0.746 42 E HN -0.414 7.784 8.360 -0.078 0.115 0.466 43 K N -4.311 116.064 120.400 -0.041 0.000 2.365 43 K HA -0.069 4.231 4.320 -0.032 0.000 0.199 43 K C -0.067 176.514 176.600 -0.032 0.000 1.045 43 K CA 0.513 56.779 56.287 -0.035 0.000 0.962 43 K CB 0.102 32.581 32.500 -0.034 0.000 0.759 43 K HN -0.757 7.341 8.250 -0.047 0.124 0.469 44 D N -0.984 119.396 120.400 -0.034 0.000 2.232 44 D HA 0.062 4.685 4.640 -0.027 0.000 0.242 44 D C -0.625 175.657 176.300 -0.030 0.000 1.093 44 D CA -0.656 53.325 54.000 -0.030 0.000 0.845 44 D CB 1.654 42.434 40.800 -0.033 0.000 1.124 44 D HN -0.676 7.491 8.370 -0.038 0.180 0.467 45 A N 4.971 127.776 122.820 -0.025 0.000 2.327 45 A HA 0.103 4.405 4.320 -0.029 0.000 0.228 45 A C -0.455 177.115 177.584 -0.024 0.000 1.275 45 A CA 0.676 52.698 52.037 -0.025 0.000 0.875 45 A CB -0.124 18.864 19.000 -0.020 0.000 0.925 45 A HN 0.517 8.653 8.150 -0.023 0.000 0.493 46 K N -4.703 115.683 120.400 -0.024 0.000 2.447 46 K HA 0.249 4.560 4.320 -0.015 0.000 0.205 46 K C -1.406 175.181 176.600 -0.022 0.000 1.059 46 K CA -0.502 55.775 56.287 -0.017 0.000 1.065 46 K CB 0.495 32.990 32.500 -0.008 0.000 0.885 46 K HN -0.117 8.152 8.250 -0.026 -0.035 0.545 47 c N -0.564 118.014 118.600 -0.038 0.000 2.358 47 c HA 0.022 4.584 4.570 -0.015 0.000 0.342 47 c C -1.180 172.843 174.090 -0.112 0.000 1.234 47 c CA 0.249 56.555 56.329 -0.038 0.000 1.969 47 c CB 0.262 42.763 42.510 -0.015 0.000 2.346 47 c HN -0.618 7.532 8.230 -0.039 0.057 0.525 48 R N 1.963 122.339 120.500 -0.206 0.000 3.001 48 R HA 0.149 4.274 4.340 -0.358 0.000 0.160 48 R C -1.185 174.751 176.300 -0.607 0.000 0.830 48 R CA 0.418 56.175 56.100 -0.572 0.000 1.363 48 R CB 3.653 33.304 30.300 -1.080 0.000 1.669 48 R HN 0.162 8.377 8.270 -0.092 0.000 0.553 49 F N -1.087 118.991 119.950 0.214 0.000 2.552 49 F HA 0.264 4.878 4.527 0.147 0.000 0.369 49 F C -0.525 175.461 175.800 0.310 0.000 1.112 49 F CA -2.359 55.758 58.000 0.196 0.000 1.129 49 F CB -0.567 38.511 39.000 0.129 0.000 1.360 49 F HN -0.170 8.071 8.300 -0.098 0.000 0.473 50 F N 0.441 120.585 119.950 0.323 0.000 2.426 50 F HA 0.218 5.021 4.527 0.228 -0.140 0.309 50 F C -0.634 175.404 175.800 0.396 0.000 1.246 50 F CA -0.808 57.357 58.000 0.275 0.000 1.229 50 F CB 1.304 40.383 39.000 0.133 0.000 1.255 50 F HN -0.313 8.339 8.300 0.586 0.000 0.558 51 T N -0.077 114.738 114.554 0.436 0.000 3.755 51 T HA 0.102 4.487 4.350 0.058 0.000 0.327 51 T C -1.399 173.484 174.700 0.305 0.000 0.801 51 T CA 0.037 62.329 62.100 0.320 0.000 1.026 51 T CB 0.836 70.083 68.868 0.631 0.000 1.040 51 T HN 0.082 8.557 8.240 0.517 0.075 0.470 52 L N 6.103 127.497 121.223 0.285 0.000 2.399 52 L HA 0.320 4.921 4.340 0.182 -0.152 0.266 52 L C -2.001 174.934 176.870 0.108 0.000 1.114 52 L CA -1.727 53.233 54.840 0.200 0.000 0.804 52 L CB 2.897 45.081 42.059 0.208 0.000 1.146 52 L HN 0.229 8.646 8.230 0.312 0.000 0.451 53 A N 4.420 127.288 122.820 0.080 0.000 3.120 53 A HA 0.571 4.910 4.320 0.031 0.000 0.213 53 A C 0.364 177.968 177.584 0.033 0.000 1.202 53 A CA -1.439 50.627 52.037 0.048 0.000 0.876 53 A CB 1.946 20.979 19.000 0.054 0.000 1.456 53 A HN -0.049 8.049 8.150 0.082 0.102 0.530 54 S N -0.814 114.900 115.700 0.024 0.000 2.440 54 S HA -0.267 4.368 4.470 0.012 -0.158 0.240 54 S C 0.459 175.067 174.600 0.014 0.000 1.014 54 S CA 2.014 60.224 58.200 0.016 0.000 0.980 54 S CB 0.107 63.315 63.200 0.014 0.000 0.775 54 S HN 0.332 8.657 8.310 0.025 0.000 0.499 55 G N -2.417 106.395 108.800 0.020 0.000 5.005 55 G HA2 -0.002 3.964 3.960 0.011 0.000 0.222 55 G HA3 -0.002 4.090 3.960 0.010 -0.126 0.222 55 G C -2.688 172.225 174.900 0.021 0.000 1.437 55 G CA 0.025 45.135 45.100 0.015 0.000 0.894 55 G HN -0.348 7.907 8.290 0.028 0.052 0.394 56 K N -0.659 119.762 120.400 0.034 0.000 2.616 56 K HA 0.489 4.963 4.320 0.026 -0.138 0.255 56 K C -1.512 175.125 176.600 0.062 0.000 0.995 56 K CA -0.937 55.373 56.287 0.039 0.000 0.860 56 K CB 2.366 34.891 32.500 0.040 0.000 1.264 56 K HN -0.621 7.654 8.250 0.041 0.000 0.451 57 c N 4.325 122.957 118.600 0.053 0.000 2.520 57 c HA 0.254 5.006 4.570 0.141 -0.097 0.376 57 c C -0.954 173.172 174.090 0.060 0.000 1.268 57 c CA -0.446 55.935 56.329 0.087 0.000 2.414 57 c CB 1.212 43.756 42.510 0.058 0.000 2.521 57 c HN 0.344 8.473 8.230 0.030 0.119 0.618 58 S N 0.681 116.434 115.700 0.087 0.000 2.673 58 S HA 0.352 4.823 4.470 -0.198 -0.120 0.256 58 S C -1.108 173.323 174.600 -0.281 0.000 1.141 58 S CA -0.356 57.767 58.200 -0.128 0.000 1.109 58 S CB 0.949 64.148 63.200 -0.002 0.000 1.101 58 S HN 0.227 8.577 8.310 0.204 0.082 0.471 59 L N 2.546 123.588 121.223 -0.302 0.000 2.305 59 L HA 0.204 4.611 4.340 0.111 0.000 0.281 59 L C -1.911 174.713 176.870 -0.410 0.000 1.085 59 L CA -0.140 54.609 54.840 -0.153 0.000 0.813 59 L CB 0.112 42.152 42.059 -0.032 0.000 1.157 59 L HN 0.274 8.352 8.230 -0.255 0.000 0.436 60 F N -0.656 119.396 119.950 0.170 0.000 2.520 60 F HA 0.424 5.018 4.527 0.111 0.000 0.322 60 F C 0.398 176.289 175.800 0.152 0.000 1.103 60 F CA -1.351 56.745 58.000 0.160 0.000 0.926 60 F CB 3.397 42.509 39.000 0.186 0.000 1.154 60 F HN -0.254 8.145 8.300 0.362 0.117 0.453 61 A N 3.598 126.581 122.820 0.272 0.000 1.970 61 A HA -0.118 4.316 4.320 0.054 -0.082 0.216 61 A C -0.922 176.832 177.584 0.283 0.000 1.170 61 A CA 1.490 53.623 52.037 0.161 0.000 0.645 61 A CB 0.667 19.727 19.000 0.101 0.000 0.816 61 A HN 0.542 8.848 8.150 0.261 0.000 0.447 62 D N -5.476 115.141 120.400 0.363 0.000 2.639 62 D HA 0.088 5.114 4.640 0.644 0.000 0.271 62 D C -2.305 174.071 176.300 0.127 0.000 1.254 62 D CA -0.830 53.376 54.000 0.344 0.000 0.810 62 D CB 3.432 44.344 40.800 0.187 0.000 1.351 62 D HN -0.655 7.913 8.370 0.331 0.000 0.427 63 D N -0.015 120.349 120.400 -0.060 0.000 2.255 63 D HA 0.138 4.602 4.640 -0.293 0.000 0.249 63 D C -1.103 175.109 176.300 -0.147 0.000 1.078 63 D CA 0.083 53.955 54.000 -0.213 0.000 0.896 63 D CB 1.484 42.100 40.800 -0.307 0.000 1.194 63 D HN 0.123 8.463 8.370 -0.050 0.000 0.429 64 A N 3.187 125.893 122.820 -0.190 0.000 1.730 64 A HA 0.058 4.319 4.320 -0.098 0.000 0.160 64 A C -1.390 176.102 177.584 -0.153 0.000 1.746 64 A CA 0.719 52.679 52.037 -0.129 0.000 1.283 64 A CB 0.662 19.617 19.000 -0.076 0.000 0.995 64 A HN 0.343 8.321 8.150 -0.285 0.000 0.764 65 A N -1.697 121.015 122.820 -0.180 0.000 2.671 65 A HA 0.318 4.543 4.320 -0.159 0.000 0.265 65 A C -0.870 176.570 177.584 -0.240 0.000 1.148 65 A CA -0.598 51.338 52.037 -0.168 0.000 0.977 65 A CB 0.676 19.618 19.000 -0.096 0.000 1.242 65 A HN 0.069 8.105 8.150 -0.189 0.000 0.591 66 L N -3.471 117.504 121.223 -0.413 0.000 2.678 66 L HA -0.054 4.338 4.340 -0.371 -0.275 0.276 66 L C -0.028 176.430 176.870 -0.687 0.000 1.142 66 L CA 0.689 55.148 54.840 -0.635 0.000 0.961 66 L CB -1.692 39.643 42.059 -1.207 0.000 1.291 66 L HN -0.585 7.389 8.230 -0.426 0.000 0.476 67 R N 4.959 125.324 120.500 -0.225 0.000 2.758 67 R HA 0.599 4.956 4.340 0.027 0.000 0.265 67 R C -2.003 174.500 176.300 0.338 0.000 1.016 67 R CA -3.330 52.789 56.100 0.033 0.000 1.040 67 R CB 2.213 32.519 30.300 0.011 0.000 1.152 67 R HN 0.334 8.523 8.270 -0.135 0.000 0.503 68 P HA 0.236 5.070 4.420 0.162 -0.317 0.282 68 P C -0.390 176.974 177.300 0.106 0.000 1.286 68 P CA -0.213 62.991 63.100 0.174 0.000 0.777 68 P CB 0.736 32.467 31.700 0.052 0.000 1.184 69 T N -1.342 113.243 114.554 0.052 0.000 3.352 69 T HA 0.018 4.393 4.350 0.042 0.000 0.269 69 T C -0.495 174.217 174.700 0.020 0.000 0.841 69 T CA 0.630 62.756 62.100 0.043 0.000 0.894 69 T CB 1.372 70.276 68.868 0.060 0.000 1.238 69 T HN -0.010 8.240 8.240 0.017 0.000 0.586 70 K N -1.232 119.171 120.400 0.005 0.000 2.607 70 K HA 0.156 4.474 4.320 -0.002 0.000 0.287 70 K C -2.154 174.433 176.600 -0.021 0.000 0.996 70 K CA -0.097 56.188 56.287 -0.003 0.000 0.876 70 K CB 2.404 34.908 32.500 0.006 0.000 1.496 70 K HN -0.595 7.653 8.250 -0.003 0.000 0.415 71 S N -0.489 115.201 115.700 -0.018 0.000 2.650 71 S HA 0.171 4.695 4.470 -0.039 -0.077 0.240 71 S C -0.861 173.732 174.600 -0.011 0.000 1.007 71 S CA -0.155 58.031 58.200 -0.024 0.000 0.984 71 S CB 0.775 63.962 63.200 -0.023 0.000 0.910 71 S HN 0.348 8.652 8.310 -0.010 0.000 0.509 72 D N 2.427 122.824 120.400 -0.005 0.000 2.398 72 D HA -0.041 4.600 4.640 0.001 0.000 0.250 72 D C 0.289 176.591 176.300 0.003 0.000 1.287 72 D CA 0.795 54.795 54.000 0.001 0.000 0.992 72 D CB -0.967 39.836 40.800 0.004 0.000 1.071 72 D HN -0.530 7.773 8.370 -0.004 0.064 0.514 73 G N 2.108 110.910 108.800 0.004 0.000 2.249 73 G HA2 -0.405 3.560 3.960 0.007 0.000 0.273 73 G HA3 -0.405 3.562 3.960 0.011 0.000 0.273 73 G C -1.088 173.818 174.900 0.010 0.000 1.036 73 G CA 0.334 45.439 45.100 0.008 0.000 0.824 73 G HN -0.219 8.073 8.290 0.003 0.000 0.504 74 A N -0.727 122.093 122.820 0.001 0.000 2.289 74 A HA 0.088 4.411 4.320 0.006 0.000 0.298 74 A C -2.078 175.505 177.584 -0.002 0.000 1.208 74 A CA -0.356 51.675 52.037 -0.010 0.000 0.845 74 A CB 1.218 20.189 19.000 -0.047 0.000 1.125 74 A HN -0.762 7.366 8.150 -0.005 0.019 0.517 75 V N 4.161 124.094 119.914 0.031 0.000 2.398 75 V HA 0.462 4.790 4.120 0.058 -0.173 0.282 75 V C -1.076 175.064 176.094 0.077 0.000 1.014 75 V CA -1.549 60.800 62.300 0.081 0.000 0.838 75 V CB 1.061 32.977 31.823 0.156 0.000 1.018 75 V HN 0.170 8.271 8.190 0.042 0.114 0.432 76 S N 5.992 121.655 115.700 -0.061 0.000 2.681 76 S HA 0.309 4.677 4.470 -0.170 0.000 0.299 76 S C -0.810 173.591 174.600 -0.332 0.000 1.113 76 S CA -1.945 56.131 58.200 -0.207 0.000 1.013 76 S CB 1.919 64.922 63.200 -0.327 0.000 1.076 76 S HN -0.149 8.108 8.310 -0.088 0.000 0.534 77 G N -1.383 106.964 108.800 -0.755 0.000 2.721 77 G HA2 0.425 3.838 3.960 -0.912 0.000 0.296 77 G HA3 0.425 4.224 3.960 -0.268 0.000 0.296 77 G C -2.843 171.825 174.900 -0.386 0.000 1.383 77 G CA -0.530 44.178 45.100 -0.653 0.000 0.788 77 G HN -0.246 7.508 8.290 -0.893 0.000 0.500 78 N N -1.666 117.005 118.700 -0.049 0.000 3.038 78 N HA 0.237 5.235 4.740 0.430 0.000 0.307 78 N C -0.106 175.585 175.510 0.302 0.000 1.441 78 N CA -1.458 51.752 53.050 0.267 0.000 0.772 78 N CB 2.562 41.194 38.487 0.242 0.000 1.651 78 N HN 0.097 8.475 8.380 -0.002 0.000 0.593 79 K N -0.125 120.491 120.400 0.360 0.000 2.001 79 K HA -0.200 4.239 4.320 0.079 -0.072 0.208 79 K C 0.078 176.765 176.600 0.144 0.000 1.048 79 K CA 2.173 58.540 56.287 0.134 0.000 0.932 79 K CB 0.639 33.148 32.500 0.015 0.000 0.715 79 K HN 0.290 8.979 8.250 0.733 0.000 0.437 80 R N -2.306 118.290 120.500 0.160 0.000 2.598 80 R HA 0.185 4.580 4.340 0.092 0.000 0.279 80 R C -0.947 175.410 176.300 0.095 0.000 0.984 80 R CA -0.736 55.429 56.100 0.108 0.000 0.999 80 R CB 0.930 31.285 30.300 0.091 0.000 1.114 80 R HN -0.439 7.959 8.270 0.214 0.000 0.493 81 c N -0.878 117.764 118.600 0.069 0.000 2.370 81 c HA 0.166 4.765 4.570 0.048 0.000 0.348 81 c C -0.305 173.801 174.090 0.026 0.000 1.477 81 c CA -0.306 56.052 56.329 0.047 0.000 2.302 81 c CB 0.970 43.507 42.510 0.045 0.000 2.220 81 c HN 0.364 8.632 8.230 0.063 0.000 0.625 82 I N -1.098 119.487 120.570 0.024 0.000 2.420 82 I HA 0.246 4.422 4.170 0.010 0.000 0.282 82 I C -1.419 174.709 176.117 0.019 0.000 1.019 82 I CA -0.351 60.958 61.300 0.015 0.000 1.130 82 I CB -0.313 37.692 38.000 0.009 0.000 1.262 82 I HN -0.399 7.829 8.210 0.031 0.000 0.454 83 L N 7.492 128.726 121.223 0.018 0.000 2.424 83 L HA 0.380 4.731 4.340 0.018 0.000 0.258 83 L C -0.633 176.245 176.870 0.013 0.000 0.995 83 L CA 0.025 54.876 54.840 0.019 0.000 0.821 83 L CB 2.186 44.261 42.059 0.027 0.000 1.383 83 L HN -0.120 8.119 8.230 0.016 0.000 0.410 84 L N 1.961 123.191 121.223 0.012 0.000 3.546 84 L HA -0.248 4.098 4.340 0.009 0.000 0.668 84 L C -1.503 175.371 176.870 0.006 0.000 1.139 84 L CA 0.924 55.769 54.840 0.009 0.000 1.122 84 L CB -0.287 41.778 42.059 0.009 0.000 1.545 84 L HN 0.184 8.422 8.230 0.014 0.000 0.851 85 E N 1.457 121.660 120.200 0.005 0.000 2.375 85 E HA 0.314 4.665 4.350 0.002 0.000 0.280 85 E C -1.273 175.329 176.600 0.003 0.000 0.972 85 E CA -0.831 55.571 56.400 0.003 0.000 0.782 85 E CB 2.208 31.910 29.700 0.003 0.000 1.229 85 E HN -0.291 8.073 8.360 0.006 0.000 0.439 86 D N 0.000 120.401 120.400 0.002 0.000 6.856 86 D HA 0.000 4.642 4.640 0.003 0.000 0.175 86 D CA 0.000 54.001 54.000 0.002 0.000 0.868 86 D CB 0.000 40.801 40.800 0.001 0.000 0.688 86 D HN 0.000 8.371 8.370 0.001 0.000 0.683