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 2k0d_1_X DATA FIRST_RESID 2 DATA SEQUENCE ELKNSISDYT EAEFVQLLKE IEKENVAATD DVLDVLLEHF VKITEHPDGT DATA SEQUENCE ALIYEAAARA AANPGGDGGG PEGIVKEIKE WRAANGKPGF KQG 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 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 2 E C 0.000 176.600 176.600 0.000 0.000 1.382 2 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 2 E CB 0.000 29.686 29.700 -0.022 0.000 0.812 3 L N 2.934 124.157 121.223 -0.000 0.000 2.276 3 L HA 0.202 4.643 4.340 0.169 0.000 0.286 3 L C -0.028 176.838 176.870 -0.006 0.000 1.061 3 L CA -0.654 54.211 54.840 0.042 0.000 0.807 3 L CB 0.500 42.546 42.059 -0.022 0.000 1.177 3 L HN 0.397 8.623 8.230 -0.007 0.000 0.429 4 K N 4.397 124.724 120.400 -0.121 0.000 2.632 4 K HA 0.173 4.431 4.320 -0.102 0.000 0.267 4 K C -0.303 176.409 176.600 0.188 0.000 1.028 4 K CA -2.421 53.780 56.287 -0.143 0.000 1.045 4 K CB 0.579 32.744 32.500 -0.558 0.000 1.400 4 K HN -0.162 7.976 8.250 -0.186 0.000 0.522 5 N N -2.645 116.123 118.700 0.114 0.000 2.463 5 N HA -0.008 4.824 4.740 0.153 0.000 0.183 5 N C -1.052 174.503 175.510 0.075 0.000 1.064 5 N CA 1.203 54.318 53.050 0.108 0.000 0.879 5 N CB 1.502 40.026 38.487 0.062 0.000 1.148 5 N HN 0.135 8.537 8.380 0.037 0.000 0.451 6 S N -2.688 113.090 115.700 0.129 0.000 2.671 6 S HA 0.232 4.758 4.470 0.094 0.000 0.299 6 S C 0.389 175.179 174.600 0.317 0.000 1.116 6 S CA -1.625 56.661 58.200 0.143 0.000 0.912 6 S CB 3.413 66.657 63.200 0.073 0.000 1.130 6 S HN -0.640 7.736 8.310 0.109 0.000 0.501 7 I N 0.678 121.393 120.570 0.242 0.000 2.756 7 I HA -0.298 4.161 4.170 0.481 0.000 0.262 7 I C 0.406 176.670 176.117 0.245 0.000 1.225 7 I CA 0.853 62.311 61.300 0.263 0.000 1.472 7 I CB 0.028 38.009 38.000 -0.030 0.000 1.094 7 I HN 0.741 9.025 8.210 0.123 0.000 0.454 8 S N -3.297 112.495 115.700 0.154 0.000 2.562 8 S HA 0.066 4.767 4.470 0.082 -0.182 0.221 8 S C 0.417 175.084 174.600 0.112 0.000 0.975 8 S CA 1.840 60.100 58.200 0.100 0.000 0.918 8 S CB -0.094 63.135 63.200 0.047 0.000 0.772 8 S HN -0.167 8.146 8.310 0.137 0.079 0.531 9 D N -1.017 119.454 120.400 0.119 0.000 2.369 9 D HA 0.075 4.741 4.640 0.043 0.000 0.211 9 D C -1.184 175.134 176.300 0.030 0.000 1.077 9 D CA -0.353 53.666 54.000 0.031 0.000 0.842 9 D CB 1.298 42.065 40.800 -0.055 0.000 0.947 9 D HN -0.754 7.672 8.370 0.165 0.043 0.509 10 Y N 1.189 121.606 120.300 0.194 0.000 2.383 10 Y HA 0.015 4.696 4.550 0.218 0.000 0.344 10 Y C 0.003 176.035 175.900 0.220 0.000 0.986 10 Y CA 0.127 58.381 58.100 0.256 0.000 1.175 10 Y CB 0.634 39.352 38.460 0.430 0.000 1.152 10 Y HN -0.696 7.608 8.280 0.364 0.194 0.511 11 T N 1.241 115.962 114.554 0.279 0.000 2.788 11 T HA 0.514 5.178 4.350 0.188 -0.201 0.280 11 T C 1.601 176.335 174.700 0.057 0.000 0.984 11 T CA -2.228 59.972 62.100 0.168 0.000 0.972 11 T CB 2.096 71.024 68.868 0.100 0.000 1.039 11 T HN 0.197 8.576 8.240 0.231 0.000 0.530 12 E N 1.750 121.907 120.200 -0.073 0.000 2.058 12 E HA -0.448 3.473 4.350 -0.716 0.000 0.194 12 E C 1.497 178.040 176.600 -0.096 0.000 0.997 12 E CA 3.961 60.199 56.400 -0.270 0.000 0.801 12 E CB -0.935 28.660 29.700 -0.174 0.000 0.746 12 E HN 0.503 8.866 8.360 0.006 0.000 0.450 13 A N -0.410 122.403 122.820 -0.011 0.000 1.929 13 A HA -0.204 4.112 4.320 -0.006 0.000 0.216 13 A C 2.356 179.978 177.584 0.064 0.000 1.176 13 A CA 2.596 54.642 52.037 0.015 0.000 0.628 13 A CB -0.986 18.022 19.000 0.014 0.000 0.816 13 A HN -0.042 8.108 8.150 -0.001 0.000 0.444 14 E N -0.995 119.282 120.200 0.129 0.000 2.153 14 E HA -0.279 4.155 4.350 0.141 0.000 0.194 14 E C 2.368 179.210 176.600 0.404 0.000 0.988 14 E CA 2.560 59.095 56.400 0.225 0.000 0.811 14 E CB -0.268 29.555 29.700 0.204 0.000 0.746 14 E HN -0.216 8.213 8.360 0.115 0.000 0.466 15 F N 1.052 121.110 119.950 0.180 0.000 2.163 15 F HA -0.291 4.195 4.527 -0.068 0.000 0.297 15 F C 1.511 177.263 175.800 -0.081 0.000 1.094 15 F CA 3.415 61.398 58.000 -0.028 0.000 1.290 15 F CB 0.239 39.044 39.000 -0.325 0.000 1.017 15 F HN 0.130 8.442 8.300 0.344 0.195 0.483 16 V N -1.357 118.536 119.914 -0.035 0.000 2.594 16 V HA -0.465 3.542 4.120 -0.189 0.000 0.253 16 V C 1.513 177.533 176.094 -0.124 0.000 1.069 16 V CA 3.545 65.778 62.300 -0.112 0.000 1.082 16 V CB -0.395 31.393 31.823 -0.058 0.000 0.680 16 V HN 0.268 8.309 8.190 0.041 0.173 0.469 17 Q N 0.128 119.896 119.800 -0.055 0.000 2.050 17 Q HA -0.326 3.983 4.340 -0.053 0.000 0.202 17 Q C 2.171 178.117 176.000 -0.090 0.000 0.980 17 Q CA 3.315 59.092 55.803 -0.042 0.000 0.840 17 Q CB -0.221 28.530 28.738 0.021 0.000 0.898 17 Q HN -0.011 8.155 8.270 0.004 0.106 0.424 18 L N 0.597 121.751 121.223 -0.116 0.000 2.017 18 L HA -0.294 3.967 4.340 -0.132 0.000 0.208 18 L C 1.851 178.533 176.870 -0.314 0.000 1.073 18 L CA 3.054 57.771 54.840 -0.205 0.000 0.745 18 L CB -0.377 41.499 42.059 -0.305 0.000 0.894 18 L HN -0.541 7.582 8.230 -0.056 0.074 0.432 19 L N -2.393 118.575 121.223 -0.425 0.000 2.079 19 L HA -0.537 3.484 4.340 -0.532 0.000 0.210 19 L C 2.382 179.081 176.870 -0.285 0.000 1.081 19 L CA 3.386 57.969 54.840 -0.428 0.000 0.752 19 L CB -0.841 40.971 42.059 -0.413 0.000 0.896 19 L HN 0.277 8.161 8.230 -0.483 0.056 0.433 20 K N -1.123 119.153 120.400 -0.207 0.000 2.103 20 K HA -0.320 3.908 4.320 -0.153 0.000 0.204 20 K C 2.686 179.199 176.600 -0.145 0.000 1.052 20 K CA 3.516 59.711 56.287 -0.152 0.000 0.945 20 K CB -0.323 32.112 32.500 -0.109 0.000 0.722 20 K HN 0.346 8.273 8.250 -0.199 0.203 0.443 21 E N -0.549 119.562 120.200 -0.148 0.000 2.107 21 E HA -0.203 4.082 4.350 -0.107 0.000 0.191 21 E C 2.404 178.913 176.600 -0.152 0.000 0.982 21 E CA 2.208 58.531 56.400 -0.129 0.000 0.809 21 E CB -0.449 29.184 29.700 -0.112 0.000 0.756 21 E HN -0.444 7.731 8.360 -0.157 0.092 0.459 22 I N -0.588 119.859 120.570 -0.205 0.000 2.226 22 I HA -0.526 3.532 4.170 -0.186 0.000 0.245 22 I C 1.753 177.733 176.117 -0.228 0.000 1.100 22 I CA 4.449 65.610 61.300 -0.232 0.000 1.374 22 I CB -0.383 37.410 38.000 -0.344 0.000 1.057 22 I HN 0.577 8.468 8.210 -0.233 0.179 0.413 23 E N 0.436 120.502 120.200 -0.223 0.000 2.058 23 E HA -0.440 3.778 4.350 -0.221 0.000 0.194 23 E C 1.624 178.132 176.600 -0.153 0.000 0.997 23 E CA 3.386 59.669 56.400 -0.194 0.000 0.801 23 E CB -0.656 28.944 29.700 -0.168 0.000 0.746 23 E HN 0.067 8.110 8.360 -0.230 0.179 0.450 24 K N -0.749 119.574 120.400 -0.130 0.000 2.002 24 K HA -0.343 3.924 4.320 -0.089 0.000 0.209 24 K C 2.607 179.151 176.600 -0.093 0.000 1.048 24 K CA 3.295 59.523 56.287 -0.099 0.000 0.930 24 K CB -0.054 32.394 32.500 -0.086 0.000 0.714 24 K HN -0.174 7.811 8.250 -0.137 0.183 0.438 25 E N -2.469 117.671 120.200 -0.100 0.000 2.208 25 E HA -0.260 4.051 4.350 -0.064 0.000 0.193 25 E C 2.189 178.734 176.600 -0.091 0.000 0.988 25 E CA 2.168 58.519 56.400 -0.081 0.000 0.828 25 E CB -0.725 28.931 29.700 -0.072 0.000 0.763 25 E HN 0.069 8.362 8.360 -0.112 0.000 0.478 26 N N -0.552 118.066 118.700 -0.137 0.000 2.135 26 N HA -0.204 4.448 4.740 -0.147 0.000 0.186 26 N C 1.976 177.406 175.510 -0.133 0.000 1.027 26 N CA 2.886 55.830 53.050 -0.177 0.000 0.849 26 N CB 0.586 38.888 38.487 -0.310 0.000 1.002 26 N HN -0.106 8.074 8.380 -0.156 0.107 0.425 27 V N -4.472 115.370 119.914 -0.121 0.000 2.667 27 V HA -0.076 3.992 4.120 -0.086 0.000 0.252 27 V C 0.822 176.879 176.094 -0.061 0.000 1.065 27 V CA 2.476 64.724 62.300 -0.088 0.000 1.083 27 V CB -0.523 31.250 31.823 -0.084 0.000 0.692 27 V HN 0.015 8.126 8.190 -0.132 0.000 0.468 28 A N -0.822 121.963 122.820 -0.059 0.000 2.021 28 A HA -0.057 4.242 4.320 -0.036 0.000 0.216 28 A C -0.405 177.160 177.584 -0.031 0.000 1.163 28 A CA 0.518 52.530 52.037 -0.041 0.000 0.676 28 A CB 0.387 19.362 19.000 -0.041 0.000 0.818 28 A HN -0.200 7.891 8.150 -0.071 0.017 0.453 29 A N -1.955 120.844 122.820 -0.035 0.000 2.429 29 A HA -0.282 4.086 4.320 -0.018 -0.059 0.290 29 A C -0.262 177.317 177.584 -0.009 0.000 1.439 29 A CA 0.771 52.798 52.037 -0.017 0.000 0.731 29 A CB -2.705 16.292 19.000 -0.004 0.000 1.138 29 A HN -0.388 7.510 8.150 -0.051 0.221 0.384 30 T N -2.063 112.484 114.554 -0.012 0.000 2.888 30 T HA 0.180 4.527 4.350 -0.004 0.000 0.283 30 T C -0.724 173.979 174.700 0.005 0.000 1.013 30 T CA -1.631 60.465 62.100 -0.007 0.000 0.938 30 T CB 1.781 70.641 68.868 -0.015 0.000 1.298 30 T HN -0.302 7.925 8.240 -0.022 0.000 0.580 31 D N -2.599 117.806 120.400 0.007 0.000 2.409 31 D HA -0.011 4.643 4.640 0.023 0.000 0.301 31 D C 0.334 176.644 176.300 0.017 0.000 1.095 31 D CA 1.061 55.071 54.000 0.016 0.000 0.929 31 D CB 0.769 41.579 40.800 0.017 0.000 1.623 31 D HN 0.149 8.521 8.370 0.003 0.000 0.506 32 D N 1.055 121.463 120.400 0.012 0.000 2.084 32 D HA -0.206 4.445 4.640 0.020 0.000 0.194 32 D C 1.978 178.287 176.300 0.015 0.000 0.990 32 D CA 3.207 57.216 54.000 0.014 0.000 0.826 32 D CB 0.130 40.936 40.800 0.011 0.000 0.971 32 D HN 0.257 8.631 8.370 0.008 0.000 0.453 33 V N -0.666 119.251 119.914 0.005 0.000 2.725 33 V HA -0.209 3.915 4.120 0.006 0.000 0.247 33 V C 1.470 177.562 176.094 -0.004 0.000 1.058 33 V CA 2.627 64.926 62.300 -0.002 0.000 1.080 33 V CB 0.242 32.055 31.823 -0.017 0.000 0.713 33 V HN -0.216 7.974 8.190 0.000 0.000 0.465 34 L N 1.776 122.997 121.223 -0.003 0.000 2.012 34 L HA -0.377 3.947 4.340 -0.027 0.000 0.210 34 L C 1.076 177.963 176.870 0.029 0.000 1.073 34 L CA 3.638 58.477 54.840 -0.002 0.000 0.748 34 L CB -0.876 41.185 42.059 0.002 0.000 0.891 34 L HN -0.297 7.932 8.230 -0.003 0.000 0.431 35 D N -2.413 118.012 120.400 0.041 0.000 2.219 35 D HA -0.232 4.453 4.640 0.074 0.000 0.205 35 D C 2.489 178.832 176.300 0.072 0.000 0.970 35 D CA 3.670 57.706 54.000 0.060 0.000 0.851 35 D CB 0.030 40.860 40.800 0.051 0.000 0.943 35 D HN 0.202 8.471 8.370 0.033 0.120 0.488 36 V N 0.812 120.763 119.914 0.061 0.000 2.270 36 V HA -0.378 3.803 4.120 0.103 0.000 0.245 36 V C 1.867 178.035 176.094 0.122 0.000 1.043 36 V CA 3.751 66.104 62.300 0.088 0.000 1.014 36 V CB -0.357 31.501 31.823 0.059 0.000 0.645 36 V HN -0.656 7.424 8.190 0.042 0.135 0.447 37 L N -1.454 119.807 121.223 0.064 0.000 2.093 37 L HA -0.345 4.023 4.340 0.047 0.000 0.208 37 L C 2.910 179.859 176.870 0.131 0.000 1.085 37 L CA 3.079 57.948 54.840 0.048 0.000 0.755 37 L CB -0.802 41.225 42.059 -0.053 0.000 0.904 37 L HN 0.272 8.414 8.230 0.031 0.106 0.435 38 L N -1.628 119.663 121.223 0.112 0.000 2.012 38 L HA -0.467 3.969 4.340 0.160 0.000 0.210 38 L C 2.454 179.468 176.870 0.240 0.000 1.073 38 L CA 3.420 58.361 54.840 0.168 0.000 0.748 38 L CB -0.795 41.354 42.059 0.151 0.000 0.891 38 L HN 0.274 8.549 8.230 0.076 0.000 0.431 39 E N -2.442 117.870 120.200 0.187 0.000 2.107 39 E HA -0.312 4.121 4.350 0.138 0.000 0.191 39 E C 2.490 179.205 176.600 0.191 0.000 0.982 39 E CA 2.549 59.046 56.400 0.161 0.000 0.809 39 E CB -0.491 29.280 29.700 0.119 0.000 0.756 39 E HN -0.616 7.838 8.360 0.157 0.000 0.459 40 H N 1.605 120.754 119.070 0.131 0.000 2.319 40 H HA -0.368 4.261 4.556 0.121 0.000 0.299 40 H C 1.859 177.289 175.328 0.171 0.000 1.092 40 H CA 3.917 60.050 56.048 0.142 0.000 1.302 40 H CB 0.258 30.107 29.762 0.144 0.000 1.373 40 H HN 0.594 8.946 8.280 0.311 0.114 0.497 41 F N -0.470 119.622 119.950 0.237 0.000 2.075 41 F HA -0.376 4.282 4.527 0.218 0.000 0.297 41 F C 1.808 177.687 175.800 0.132 0.000 1.113 41 F CA 3.517 61.615 58.000 0.163 0.000 1.218 41 F CB 0.059 39.089 39.000 0.051 0.000 0.984 41 F HN 0.207 8.701 8.300 0.504 0.109 0.472 42 V N 0.646 120.555 119.914 -0.008 0.000 2.515 42 V HA -0.498 3.379 4.120 -0.405 0.000 0.250 42 V C 0.999 177.024 176.094 -0.116 0.000 1.058 42 V CA 2.932 65.145 62.300 -0.145 0.000 1.064 42 V CB 0.049 31.887 31.823 0.025 0.000 0.675 42 V HN -0.251 8.101 8.190 0.270 0.000 0.461 43 K N -1.327 119.044 120.400 -0.047 0.000 2.155 43 K HA -0.227 4.067 4.320 -0.042 0.000 0.203 43 K C 1.634 178.193 176.600 -0.068 0.000 1.052 43 K CA 2.998 59.255 56.287 -0.050 0.000 0.948 43 K CB -0.191 32.285 32.500 -0.039 0.000 0.728 43 K HN 0.004 8.137 8.250 0.010 0.123 0.448 44 I N -6.494 114.028 120.570 -0.080 0.000 2.480 44 I HA 0.072 4.224 4.170 -0.029 0.000 0.251 44 I C 1.274 177.343 176.117 -0.081 0.000 1.124 44 I CA 2.019 63.294 61.300 -0.042 0.000 1.444 44 I CB 0.377 38.409 38.000 0.053 0.000 1.098 44 I HN -0.378 7.786 8.210 -0.077 0.000 0.428 45 T N -3.757 110.688 114.554 -0.181 0.000 2.978 45 T HA -0.085 4.143 4.350 -0.205 0.000 0.262 45 T C 0.770 175.401 174.700 -0.115 0.000 1.063 45 T CA 2.074 64.035 62.100 -0.231 0.000 1.140 45 T CB 1.095 69.674 68.868 -0.481 0.000 0.886 45 T HN -0.151 7.947 8.240 -0.238 0.000 0.470 46 E N -4.215 115.899 120.200 -0.143 0.000 2.971 46 E HA -0.465 3.971 4.350 -0.085 -0.137 0.278 46 E C -1.544 174.894 176.600 -0.269 0.000 1.009 46 E CA 0.998 57.353 56.400 -0.075 0.000 0.862 46 E CB -2.281 27.472 29.700 0.088 0.000 1.436 46 E HN -0.282 7.859 8.360 -0.185 0.109 0.434 47 H N 0.771 119.450 119.070 -0.652 0.000 2.803 47 H HA 0.060 3.360 4.556 -2.092 0.000 0.330 47 H C -0.938 174.061 175.328 -0.549 0.000 1.057 47 H CA 0.111 55.510 56.048 -1.083 0.000 1.458 47 H CB 1.201 30.413 29.762 -0.917 0.000 1.470 47 H HN -0.772 7.237 8.280 -0.368 0.050 0.560 48 P HA -0.022 4.266 4.420 -0.221 0.000 0.226 48 P C -0.704 176.439 177.300 -0.262 0.000 1.153 48 P CA 1.196 64.069 63.100 -0.379 0.000 0.777 48 P CB 0.410 31.928 31.700 -0.303 0.000 0.794 49 D N -3.262 116.956 120.400 -0.303 0.000 2.696 49 D HA 0.133 4.757 4.640 -0.026 0.000 0.269 49 D C 0.341 176.789 176.300 0.247 0.000 1.319 49 D CA -0.540 53.461 54.000 0.002 0.000 0.826 49 D CB 0.418 41.248 40.800 0.048 0.000 1.086 49 D HN -0.742 7.146 8.370 -0.651 0.092 0.481 50 G N 0.471 109.369 108.800 0.163 0.000 2.599 50 G HA2 -0.440 3.644 3.960 0.207 0.000 0.219 50 G HA3 -0.440 3.591 3.960 0.120 0.000 0.219 50 G C 0.359 175.523 174.900 0.439 0.000 1.193 50 G CA 3.043 48.287 45.100 0.239 0.000 0.778 50 G HN -0.175 7.973 8.290 -0.001 0.141 0.589 51 T N -1.773 112.958 114.554 0.294 0.000 3.067 51 T HA -0.132 4.441 4.350 0.371 0.000 0.257 51 T C 1.240 176.119 174.700 0.298 0.000 1.105 51 T CA 1.862 64.149 62.100 0.312 0.000 1.104 51 T CB -0.541 68.490 68.868 0.272 0.000 0.925 51 T HN -0.017 8.337 8.240 0.189 0.000 0.498 52 A N 3.170 126.103 122.820 0.190 0.000 1.969 52 A HA -0.125 4.281 4.320 0.143 0.000 0.218 52 A C 1.583 179.273 177.584 0.176 0.000 1.169 52 A CA 2.434 54.563 52.037 0.152 0.000 0.635 52 A CB -0.974 18.081 19.000 0.091 0.000 0.810 52 A HN -0.068 8.066 8.150 0.161 0.112 0.445 53 L N -2.236 119.101 121.223 0.189 0.000 2.093 53 L HA -0.368 4.024 4.340 0.088 0.000 0.208 53 L C 2.026 178.928 176.870 0.054 0.000 1.085 53 L CA 3.081 57.995 54.840 0.124 0.000 0.755 53 L CB -0.418 41.719 42.059 0.130 0.000 0.904 53 L HN 0.228 8.505 8.230 0.240 0.096 0.435 54 I N -0.571 120.020 120.570 0.036 0.000 2.202 54 I HA -0.463 3.539 4.170 -0.280 0.000 0.242 54 I C 2.211 178.238 176.117 -0.150 0.000 1.091 54 I CA 2.330 63.527 61.300 -0.171 0.000 1.368 54 I CB -1.300 36.543 38.000 -0.260 0.000 1.058 54 I HN -0.774 7.425 8.210 0.163 0.109 0.410 55 Y N -1.401 118.867 120.300 -0.053 0.000 2.181 55 Y HA -0.363 4.158 4.550 -0.049 0.000 0.288 55 Y C 2.880 178.764 175.900 -0.027 0.000 1.146 55 Y CA 3.726 61.804 58.100 -0.035 0.000 1.164 55 Y CB -0.351 38.099 38.460 -0.016 0.000 0.982 55 Y HN 0.224 8.726 8.280 0.371 0.000 0.515 56 E N -0.980 119.289 120.200 0.115 0.000 2.107 56 E HA -0.392 3.998 4.350 0.066 0.000 0.191 56 E C 2.044 178.651 176.600 0.011 0.000 0.982 56 E CA 2.567 59.003 56.400 0.061 0.000 0.809 56 E CB -0.635 29.102 29.700 0.061 0.000 0.756 56 E HN 0.388 8.721 8.360 0.143 0.114 0.459 57 A N 0.736 123.543 122.820 -0.021 0.000 1.940 57 A HA -0.194 4.266 4.320 -0.030 -0.157 0.219 57 A C 2.153 179.695 177.584 -0.071 0.000 1.176 57 A CA 2.911 54.916 52.037 -0.053 0.000 0.631 57 A CB -0.735 18.211 19.000 -0.091 0.000 0.814 57 A HN 0.265 8.298 8.150 -0.016 0.108 0.446 58 A N -1.784 120.976 122.820 -0.101 0.000 1.877 58 A HA -0.400 3.853 4.320 -0.112 0.000 0.216 58 A C 1.507 179.057 177.584 -0.056 0.000 1.186 58 A CA 2.991 54.964 52.037 -0.107 0.000 0.620 58 A CB -0.523 18.376 19.000 -0.168 0.000 0.822 58 A HN -0.281 7.791 8.150 -0.119 0.006 0.443 59 A N -1.715 121.090 122.820 -0.026 0.000 1.898 59 A HA -0.287 4.028 4.320 -0.008 0.000 0.216 59 A C 2.196 179.775 177.584 -0.007 0.000 1.181 59 A CA 2.965 54.999 52.037 -0.005 0.000 0.620 59 A CB -0.731 18.281 19.000 0.020 0.000 0.819 59 A HN -0.418 7.654 8.150 -0.019 0.066 0.442 60 R N -1.760 118.735 120.500 -0.008 0.000 2.120 60 R HA -0.328 4.012 4.340 0.000 0.000 0.234 60 R C 2.515 178.807 176.300 -0.014 0.000 1.123 60 R CA 3.193 59.290 56.100 -0.006 0.000 0.975 60 R CB -0.102 30.196 30.300 -0.002 0.000 0.866 60 R HN 0.751 8.898 8.270 -0.008 0.117 0.446 61 A N -1.097 121.707 122.820 -0.027 0.000 1.898 61 A HA -0.066 4.238 4.320 -0.027 0.000 0.214 61 A C 1.143 178.711 177.584 -0.027 0.000 1.183 61 A CA 1.852 53.870 52.037 -0.032 0.000 0.622 61 A CB -0.565 18.406 19.000 -0.049 0.000 0.824 61 A HN -0.240 7.774 8.150 -0.034 0.116 0.444 62 A N -1.027 121.777 122.820 -0.026 0.000 1.877 62 A HA -0.199 4.107 4.320 -0.024 0.000 0.216 62 A C 1.489 179.065 177.584 -0.013 0.000 1.186 62 A CA 2.324 54.348 52.037 -0.021 0.000 0.620 62 A CB 0.203 19.192 19.000 -0.019 0.000 0.822 62 A HN -0.021 8.041 8.150 -0.030 0.070 0.443 63 A N -2.644 120.171 122.820 -0.009 0.000 1.874 63 A HA -0.126 4.192 4.320 -0.004 0.000 0.214 63 A C 0.190 177.771 177.584 -0.005 0.000 1.189 63 A CA 0.333 52.367 52.037 -0.005 0.000 0.615 63 A CB 0.610 19.610 19.000 -0.000 0.000 0.830 63 A HN -0.102 8.042 8.150 -0.009 0.000 0.443 64 N N -1.647 117.049 118.700 -0.007 0.000 2.501 64 N HA -0.229 4.637 4.740 -0.007 -0.130 0.291 64 N C -1.446 174.063 175.510 -0.002 0.000 1.304 64 N CA 0.044 53.090 53.050 -0.006 0.000 0.686 64 N CB -0.994 37.487 38.487 -0.010 0.000 0.924 64 N HN -0.278 7.982 8.380 -0.008 0.115 0.533 65 P HA 0.136 4.558 4.420 0.003 0.000 0.211 65 P C -0.139 177.163 177.300 0.003 0.000 1.188 65 P CA 1.242 64.344 63.100 0.003 0.000 0.904 65 P CB 0.773 32.477 31.700 0.007 0.000 0.765 66 G N -3.624 105.178 108.800 0.005 0.000 4.543 66 G HA2 0.219 4.181 3.960 0.004 0.000 0.286 66 G HA3 0.219 4.183 3.960 0.007 0.000 0.286 66 G C 0.249 175.152 174.900 0.004 0.000 1.112 66 G CA -0.981 44.122 45.100 0.005 0.000 0.870 66 G HN -0.022 8.272 8.290 0.005 0.000 0.540 67 G N 2.220 111.021 108.800 0.001 0.000 4.148 67 G HA2 -0.568 3.471 3.960 -0.006 0.000 0.221 67 G HA3 -0.568 3.392 3.960 -0.001 0.000 0.221 67 G C -0.843 174.057 174.900 -0.001 0.000 1.373 67 G CA 0.238 45.337 45.100 -0.002 0.000 0.940 67 G HN -0.023 8.480 8.290 -0.001 -0.213 0.610 68 D N 5.269 125.672 120.400 0.005 0.000 2.487 68 D HA -0.214 4.431 4.640 0.008 0.000 0.243 68 D C 0.747 177.053 176.300 0.010 0.000 1.154 68 D CA 2.440 56.446 54.000 0.010 0.000 0.876 68 D CB 0.000 40.811 40.800 0.018 0.000 1.161 68 D HN -0.158 8.136 8.370 0.007 0.080 0.478 69 G N 4.327 113.132 108.800 0.009 0.000 2.241 69 G HA2 -0.325 3.806 3.960 0.011 0.000 0.244 69 G HA3 -0.325 3.642 3.960 0.012 0.000 0.244 69 G C 0.048 174.942 174.900 -0.010 0.000 0.998 69 G CA 0.492 45.596 45.100 0.006 0.000 0.621 69 G HN 0.360 8.655 8.290 0.008 0.000 0.519 70 G N 2.571 111.363 108.800 -0.013 0.000 3.714 70 G HA2 0.162 4.264 3.960 -0.027 0.000 0.276 70 G HA3 0.162 4.111 3.960 -0.019 0.000 0.276 70 G C -1.200 173.679 174.900 -0.036 0.000 1.058 70 G CA -0.627 44.459 45.100 -0.024 0.000 1.700 70 G HN -0.122 7.961 8.290 -0.007 0.202 0.605 71 G N 1.967 110.737 108.800 -0.050 0.000 2.352 71 G HA2 -0.019 3.895 3.960 -0.077 0.000 0.302 71 G HA3 -0.019 3.910 3.960 -0.053 0.000 0.302 71 G C -2.238 172.614 174.900 -0.079 0.000 1.370 71 G CA 0.131 45.193 45.100 -0.065 0.000 0.918 71 G HN -0.789 7.424 8.290 -0.052 0.046 0.610 72 P HA -0.165 4.153 4.420 -0.169 0.000 0.215 72 P C 0.560 177.810 177.300 -0.084 0.000 1.153 72 P CA 1.709 64.732 63.100 -0.128 0.000 0.853 72 P CB 0.272 31.889 31.700 -0.140 0.000 0.788 73 E N -2.850 117.317 120.200 -0.055 0.000 2.516 73 E HA -0.162 4.174 4.350 -0.024 0.000 0.199 73 E C 0.587 177.188 176.600 0.003 0.000 1.069 73 E CA 1.077 57.462 56.400 -0.025 0.000 0.876 73 E CB -1.303 28.384 29.700 -0.023 0.000 0.843 73 E HN 0.357 8.683 8.360 -0.057 0.000 0.530 74 G N -2.874 105.925 108.800 -0.002 0.000 3.159 74 G HA2 0.230 4.212 3.960 0.037 0.000 0.232 74 G HA3 0.230 4.289 3.960 0.011 -0.093 0.232 74 G C -0.121 174.804 174.900 0.042 0.000 1.116 74 G CA 0.009 45.121 45.100 0.021 0.000 0.767 74 G HN -0.078 7.997 8.290 -0.026 0.200 0.547 75 I N 2.040 122.632 120.570 0.036 0.000 2.277 75 I HA -0.309 3.898 4.170 0.062 0.000 0.243 75 I C 0.881 177.147 176.117 0.249 0.000 1.094 75 I CA 3.126 64.475 61.300 0.082 0.000 1.393 75 I CB 0.117 38.093 38.000 -0.040 0.000 1.078 75 I HN -0.489 7.556 8.210 -0.001 0.163 0.417 76 V N 0.575 120.666 119.914 0.295 0.000 2.332 76 V HA -0.519 4.059 4.120 0.764 0.000 0.248 76 V C 0.908 177.187 176.094 0.308 0.000 1.055 76 V CA 4.899 67.455 62.300 0.427 0.000 1.038 76 V CB -0.378 31.592 31.823 0.245 0.000 0.651 76 V HN -0.621 7.673 8.190 0.174 0.000 0.450 77 K N -1.787 118.723 120.400 0.184 0.000 2.103 77 K HA -0.395 4.023 4.320 0.163 0.000 0.207 77 K C 1.930 178.617 176.600 0.145 0.000 1.048 77 K CA 3.646 60.021 56.287 0.147 0.000 0.930 77 K CB -0.401 32.152 32.500 0.089 0.000 0.716 77 K HN -0.065 8.261 8.250 0.144 0.010 0.444 78 E N -1.446 118.831 120.200 0.128 0.000 2.107 78 E HA -0.214 4.188 4.350 0.086 0.000 0.191 78 E C 2.320 178.971 176.600 0.085 0.000 0.982 78 E CA 2.657 59.106 56.400 0.082 0.000 0.809 78 E CB -0.394 29.319 29.700 0.022 0.000 0.756 78 E HN -0.787 7.529 8.360 0.135 0.125 0.459 79 I N -0.729 119.917 120.570 0.127 0.000 2.315 79 I HA -0.403 3.761 4.170 -0.011 0.000 0.248 79 I C 1.665 177.841 176.117 0.098 0.000 1.117 79 I CA 2.649 64.004 61.300 0.092 0.000 1.404 79 I CB -0.907 37.188 38.000 0.157 0.000 1.071 79 I HN -0.251 7.995 8.210 0.203 0.086 0.419 80 K N -0.423 120.082 120.400 0.176 0.000 2.097 80 K HA -0.363 3.876 4.320 -0.134 0.000 0.206 80 K C 2.289 178.930 176.600 0.069 0.000 1.049 80 K CA 3.720 60.067 56.287 0.101 0.000 0.933 80 K CB -0.763 31.905 32.500 0.281 0.000 0.717 80 K HN 0.321 8.744 8.250 0.287 0.000 0.442 81 E N -0.442 119.829 120.200 0.118 0.000 2.107 81 E HA -0.283 4.104 4.350 0.063 0.000 0.191 81 E C 2.122 178.799 176.600 0.128 0.000 0.982 81 E CA 2.366 58.828 56.400 0.104 0.000 0.809 81 E CB -0.468 29.298 29.700 0.110 0.000 0.756 81 E HN -0.761 7.673 8.360 0.142 0.011 0.459 82 W N 1.090 122.391 121.300 0.001 0.000 2.379 82 W HA -0.330 4.358 4.660 0.045 0.000 0.307 82 W C 1.761 178.267 176.519 -0.021 0.000 1.200 82 W CA 4.500 61.863 57.345 0.030 0.000 1.297 82 W CB 0.231 29.763 29.460 0.119 0.000 1.140 82 W HN -0.547 7.824 8.180 0.318 0.000 0.507 83 R N -0.766 119.853 120.500 0.198 0.000 2.073 83 R HA -0.471 3.875 4.340 0.010 0.000 0.234 83 R C 2.153 178.360 176.300 -0.155 0.000 1.134 83 R CA 3.209 59.303 56.100 -0.010 0.000 0.952 83 R CB -0.651 29.580 30.300 -0.115 0.000 0.850 83 R HN 0.514 8.943 8.270 0.266 0.000 0.433 84 A N -1.172 121.583 122.820 -0.107 0.000 1.877 84 A HA -0.175 4.080 4.320 -0.108 0.000 0.216 84 A C 1.794 179.297 177.584 -0.136 0.000 1.186 84 A CA 2.917 54.892 52.037 -0.103 0.000 0.620 84 A CB -0.636 18.332 19.000 -0.053 0.000 0.822 84 A HN -0.274 7.841 8.150 -0.058 0.000 0.443 85 A N -2.322 120.405 122.820 -0.155 0.000 1.933 85 A HA -0.286 3.958 4.320 -0.128 0.000 0.218 85 A C 1.742 179.159 177.584 -0.280 0.000 1.175 85 A CA 2.383 54.310 52.037 -0.184 0.000 0.628 85 A CB -0.444 18.460 19.000 -0.160 0.000 0.814 85 A HN 0.008 7.979 8.150 -0.119 0.107 0.444 86 N N -1.698 116.728 118.700 -0.456 0.000 2.309 86 N HA -0.127 4.326 4.740 -0.478 0.000 0.182 86 N C 0.908 176.232 175.510 -0.309 0.000 1.018 86 N CA 0.813 53.549 53.050 -0.524 0.000 0.876 86 N CB 1.019 38.959 38.487 -0.913 0.000 0.972 86 N HN 0.102 8.064 8.380 -0.518 0.107 0.434 87 G N -1.519 107.135 108.800 -0.242 0.000 2.164 87 G HA2 -0.412 3.548 3.960 -0.134 0.000 0.212 87 G HA3 -0.412 3.462 3.960 -0.144 0.000 0.212 87 G C -1.143 173.670 174.900 -0.144 0.000 1.031 87 G CA -0.114 44.890 45.100 -0.161 0.000 0.730 87 G HN -0.433 7.561 8.290 -0.256 0.143 0.501 88 K N 0.112 120.414 120.400 -0.163 0.000 2.123 88 K HA 0.405 4.662 4.320 -0.104 0.000 0.259 88 K C -2.268 174.262 176.600 -0.116 0.000 0.960 88 K CA -3.278 52.934 56.287 -0.126 0.000 0.872 88 K CB 1.255 33.683 32.500 -0.121 0.000 1.079 88 K HN 0.145 8.167 8.250 -0.195 0.110 0.440 89 P HA 0.063 4.430 4.420 -0.089 0.000 0.271 89 P C -0.511 176.699 177.300 -0.151 0.000 1.233 89 P CA -0.221 62.822 63.100 -0.094 0.000 0.764 89 P CB 0.670 32.335 31.700 -0.057 0.000 0.825 90 G N 2.223 110.894 108.800 -0.213 0.000 3.329 90 G HA2 0.074 3.727 3.960 -0.512 0.000 0.180 90 G HA3 0.074 3.686 3.960 -0.580 0.000 0.180 90 G C -1.699 172.989 174.900 -0.353 0.000 1.640 90 G CA -0.893 43.936 45.100 -0.451 0.000 1.018 90 G HN -0.037 8.156 8.290 -0.162 0.000 0.581 91 F N -1.952 117.960 119.950 -0.062 0.000 2.406 91 F HA 0.315 5.111 4.527 -0.002 -0.270 0.327 91 F C 0.414 176.223 175.800 0.016 0.000 1.153 91 F CA -0.506 57.480 58.000 -0.024 0.000 1.218 91 F CB 0.803 39.781 39.000 -0.038 0.000 1.215 91 F HN -0.265 7.640 8.300 -0.657 0.000 0.570 92 K N -0.019 120.533 120.400 0.254 0.000 2.267 92 K HA 0.262 4.650 4.320 0.113 0.000 0.236 92 K C -0.967 175.716 176.600 0.138 0.000 1.030 92 K CA -1.807 54.571 56.287 0.150 0.000 0.930 92 K CB 2.213 34.781 32.500 0.113 0.000 1.182 92 K HN 0.738 9.054 8.250 0.312 0.121 0.474 93 Q N -0.032 119.823 119.800 0.091 0.000 2.274 93 Q HA 0.266 4.653 4.340 0.078 0.000 0.260 93 Q C -0.261 175.773 176.000 0.056 0.000 0.974 93 Q CA -0.399 55.447 55.803 0.071 0.000 0.876 93 Q CB 1.839 30.610 28.738 0.055 0.000 1.297 93 Q HN 0.268 8.583 8.270 0.075 0.000 0.446 94 G N 0.000 108.829 108.800 0.048 0.000 5.446 94 G HA2 0.000 nan 3.960 nan 0.000 0.244 94 G HA3 0.000 3.982 3.960 0.037 0.000 0.244 94 G CA 0.000 45.122 45.100 0.036 0.000 0.502 94 G HN 0.000 8.318 8.290 0.047 0.000 0.925