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 1nho_8_A DATA FIRST_RESID 1 DATA SEQUENCE MVVNIEVFTS PTCPYCPMAI EVVDEAKKEF GDKIDVEKID IMVDREKAIE DATA SEQUENCE YGLMAVPAIA INGVVRFVGA PSREELFEAI NDEME 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 4.517 4.480 0.062 0.000 0.227 1 M C 0.000 176.413 176.300 0.188 0.000 1.140 1 M CA 0.000 55.357 55.300 0.095 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 V N 2.300 122.286 119.914 0.120 0.000 2.298 2 V HA 0.050 4.445 4.120 0.458 0.000 0.226 2 V C -0.887 175.280 176.094 0.121 0.000 1.053 2 V CA -0.181 62.171 62.300 0.088 0.000 1.029 2 V CB 0.813 32.450 31.823 -0.310 0.000 0.659 2 V HN 0.162 8.374 8.190 0.036 0.000 0.470 3 V N 1.407 121.322 119.914 0.002 0.000 2.368 3 V HA -0.103 4.046 4.120 0.048 0.000 0.266 3 V C -1.797 174.308 176.094 0.017 0.000 1.045 3 V CA 0.405 62.716 62.300 0.018 0.000 0.899 3 V CB -0.343 31.470 31.823 -0.016 0.000 1.006 3 V HN -0.367 7.786 8.190 -0.062 0.000 0.470 4 N N 8.608 127.322 118.700 0.023 0.000 2.524 4 N HA 0.524 5.516 4.740 0.005 -0.249 0.261 4 N C -1.545 173.966 175.510 0.002 0.000 0.998 4 N CA -1.237 51.819 53.050 0.009 0.000 0.915 4 N CB 2.368 40.861 38.487 0.011 0.000 1.187 4 N HN -0.026 8.372 8.380 0.030 0.000 0.507 5 I N 0.460 121.033 120.570 0.004 0.000 2.509 5 I HA 0.286 4.456 4.170 0.001 0.000 0.293 5 I C -2.035 174.085 176.117 0.006 0.000 1.020 5 I CA -2.252 59.053 61.300 0.008 0.000 1.088 5 I CB 2.220 40.234 38.000 0.023 0.000 1.267 5 I HN -0.545 7.606 8.210 0.004 0.061 0.430 6 E N 5.311 125.518 120.200 0.013 0.000 2.220 6 E HA 0.617 5.198 4.350 -0.003 -0.233 0.256 6 E C -0.930 175.715 176.600 0.074 0.000 0.881 6 E CA -2.102 54.311 56.400 0.022 0.000 0.766 6 E CB 2.594 32.304 29.700 0.018 0.000 1.187 6 E HN 0.203 8.568 8.360 0.009 0.000 0.419 7 V N 3.270 123.220 119.914 0.061 0.000 2.333 7 V HA 0.292 4.534 4.120 0.204 0.000 0.274 7 V C -2.037 174.163 176.094 0.176 0.000 1.028 7 V CA -1.722 60.672 62.300 0.155 0.000 0.851 7 V CB -0.424 31.509 31.823 0.182 0.000 1.000 7 V HN 0.215 8.399 8.190 -0.009 0.000 0.456 8 F N 9.690 129.716 119.950 0.127 0.000 2.366 8 F HA 0.801 5.562 4.527 0.072 -0.190 0.357 8 F C -1.840 174.091 175.800 0.218 0.000 1.107 8 F CA -2.326 55.753 58.000 0.133 0.000 1.208 8 F CB 1.655 40.712 39.000 0.095 0.000 1.464 8 F HN 0.614 9.089 8.300 0.426 0.080 0.501 9 T N 6.522 121.012 114.554 -0.107 0.000 3.176 9 T HA 0.343 4.604 4.350 -0.401 -0.151 0.259 9 T C -0.430 174.144 174.700 -0.209 0.000 0.978 9 T CA -0.140 61.827 62.100 -0.221 0.000 1.050 9 T CB 2.329 71.196 68.868 -0.001 0.000 1.136 9 T HN -0.314 8.121 8.240 0.324 0.000 0.465 10 S N -1.467 114.224 115.700 -0.015 0.000 2.678 10 S HA 0.308 4.973 4.470 -0.041 -0.220 0.290 10 S C -2.073 172.417 174.600 -0.183 0.000 1.047 10 S CA -1.788 56.362 58.200 -0.083 0.000 0.851 10 S CB 1.303 64.407 63.200 -0.160 0.000 1.058 10 S HN -0.597 7.888 8.310 0.291 0.000 0.451 11 P HA 0.241 4.786 4.420 0.209 0.000 0.228 11 P C 0.330 177.555 177.300 -0.125 0.000 1.166 11 P CA 0.847 63.979 63.100 0.054 0.000 0.812 11 P CB 1.010 32.808 31.700 0.164 0.000 0.857 12 T N -0.109 114.372 114.554 -0.122 0.000 3.284 12 T HA -0.068 4.238 4.350 -0.074 0.000 0.252 12 T C -0.799 173.805 174.700 -0.161 0.000 1.144 12 T CA 1.193 63.229 62.100 -0.107 0.000 1.021 12 T CB -0.895 67.930 68.868 -0.071 0.000 0.984 12 T HN -0.355 7.826 8.240 -0.099 0.000 0.545 13 C N -0.022 119.106 119.300 -0.286 0.000 3.276 13 C HA 0.323 4.665 4.460 -0.196 0.000 0.370 13 C C -2.481 172.222 174.990 -0.478 0.000 1.624 13 C CA -3.025 55.820 59.018 -0.288 0.000 1.179 13 C CB 2.345 29.954 27.740 -0.219 0.000 1.909 13 C HN -0.820 7.047 8.230 -0.401 0.122 0.434 14 P HA 0.273 4.527 4.420 -0.277 0.000 0.284 14 P C -0.744 176.408 177.300 -0.247 0.000 1.343 14 P CA -0.187 62.755 63.100 -0.263 0.000 0.826 14 P CB -0.766 30.879 31.700 -0.092 0.000 0.956 15 Y N 4.024 124.327 120.300 0.004 0.000 1.978 15 Y HA -0.396 4.145 4.550 -0.016 0.000 0.247 15 Y C 0.642 176.562 175.900 0.033 0.000 1.102 15 Y CA 3.554 61.660 58.100 0.010 0.000 1.069 15 Y CB -0.014 38.463 38.460 0.029 0.000 0.954 15 Y HN -0.248 7.515 8.280 -0.862 0.000 0.488 16 C N -7.132 112.324 119.300 0.259 0.000 3.177 16 C HA 0.237 4.767 4.460 0.117 0.000 0.264 16 C C -2.200 172.867 174.990 0.129 0.000 2.151 16 C CA -1.837 57.275 59.018 0.156 0.000 1.254 16 C CB 1.784 29.622 27.740 0.164 0.000 2.264 16 C HN -0.060 8.383 8.230 0.354 0.000 0.571 17 P HA 0.064 4.543 4.420 0.099 0.000 0.263 17 P C -1.258 176.084 177.300 0.069 0.000 1.386 17 P CA 1.429 64.589 63.100 0.100 0.000 0.797 17 P CB 0.217 31.981 31.700 0.107 0.000 1.381 18 M N -0.680 118.959 119.600 0.065 0.000 3.127 18 M HA 0.094 4.598 4.480 0.041 0.000 0.228 18 M C 0.090 176.420 176.300 0.050 0.000 1.558 18 M CA 1.722 57.050 55.300 0.047 0.000 1.349 18 M CB -0.288 32.334 32.600 0.038 0.000 1.098 18 M HN -0.513 7.677 8.290 0.076 0.145 0.582 19 A N -1.241 121.610 122.820 0.053 0.000 2.131 19 A HA -0.193 4.150 4.320 0.038 0.000 0.220 19 A C 2.181 179.822 177.584 0.095 0.000 1.158 19 A CA 2.748 54.821 52.037 0.060 0.000 0.665 19 A CB -1.222 17.812 19.000 0.057 0.000 0.795 19 A HN 0.220 8.403 8.150 0.055 0.000 0.460 20 I N -5.020 115.599 120.570 0.082 0.000 2.286 20 I HA -0.462 3.760 4.170 0.086 0.000 0.245 20 I C 1.088 177.248 176.117 0.071 0.000 1.104 20 I CA 3.430 64.777 61.300 0.078 0.000 1.397 20 I CB -0.342 37.697 38.000 0.065 0.000 1.072 20 I HN -0.789 7.411 8.210 0.075 0.055 0.417 21 E N 0.945 121.182 120.200 0.060 0.000 2.171 21 E HA -0.337 4.038 4.350 0.042 0.000 0.197 21 E C 2.258 178.895 176.600 0.061 0.000 0.997 21 E CA 3.175 59.605 56.400 0.050 0.000 0.810 21 E CB -0.649 29.075 29.700 0.040 0.000 0.738 21 E HN -0.302 7.996 8.360 0.059 0.098 0.467 22 V N -1.088 118.875 119.914 0.082 0.000 2.379 22 V HA -0.328 3.844 4.120 0.088 0.000 0.245 22 V C 1.950 178.133 176.094 0.148 0.000 1.044 22 V CA 3.645 66.013 62.300 0.113 0.000 1.036 22 V CB -0.408 31.488 31.823 0.122 0.000 0.664 22 V HN -0.735 7.388 8.190 0.080 0.115 0.453 23 V N -0.208 119.799 119.914 0.156 0.000 2.515 23 V HA -0.518 3.666 4.120 0.106 0.000 0.250 23 V C 1.745 177.879 176.094 0.065 0.000 1.058 23 V CA 4.464 66.829 62.300 0.108 0.000 1.064 23 V CB -0.645 31.231 31.823 0.089 0.000 0.675 23 V HN -0.694 7.503 8.190 0.153 0.085 0.461 24 D N -0.115 120.319 120.400 0.056 0.000 2.149 24 D HA -0.305 4.345 4.640 0.016 0.000 0.201 24 D C 2.049 178.363 176.300 0.024 0.000 0.972 24 D CA 3.980 57.997 54.000 0.028 0.000 0.835 24 D CB 0.177 40.991 40.800 0.023 0.000 0.966 24 D HN 0.539 8.728 8.370 0.065 0.220 0.476 25 E N -0.074 120.150 120.200 0.040 0.000 2.051 25 E HA -0.368 3.996 4.350 0.022 0.000 0.192 25 E C 2.284 178.911 176.600 0.044 0.000 0.991 25 E CA 3.185 59.607 56.400 0.037 0.000 0.799 25 E CB -0.047 29.683 29.700 0.049 0.000 0.748 25 E HN -0.186 8.123 8.360 0.053 0.083 0.449 26 A N -1.465 121.394 122.820 0.065 0.000 1.930 26 A HA -0.112 4.251 4.320 0.072 0.000 0.215 26 A C 2.180 179.826 177.584 0.102 0.000 1.176 26 A CA 2.874 54.957 52.037 0.076 0.000 0.632 26 A CB -0.297 18.750 19.000 0.078 0.000 0.819 26 A HN -0.406 7.790 8.150 0.076 0.000 0.445 27 K N -2.570 117.888 120.400 0.096 0.000 2.365 27 K HA -0.193 4.377 4.320 0.416 0.000 0.199 27 K C 2.127 178.684 176.600 -0.072 0.000 1.045 27 K CA 2.010 58.390 56.287 0.155 0.000 0.962 27 K CB -0.629 31.935 32.500 0.108 0.000 0.759 27 K HN 0.051 8.234 8.250 0.070 0.110 0.469 28 K N -0.256 120.106 120.400 -0.062 0.000 2.031 28 K HA -0.213 4.201 4.320 -0.199 -0.214 0.205 28 K C 2.480 179.017 176.600 -0.104 0.000 1.049 28 K CA 3.334 59.548 56.287 -0.122 0.000 0.939 28 K CB -0.060 32.407 32.500 -0.056 0.000 0.717 28 K HN 0.073 8.097 8.250 -0.007 0.222 0.438 29 E N -0.734 119.459 120.200 -0.012 0.000 2.147 29 E HA -0.331 4.027 4.350 0.013 0.000 0.199 29 E C 1.638 178.278 176.600 0.066 0.000 1.005 29 E CA 2.612 59.030 56.400 0.031 0.000 0.810 29 E CB -0.576 29.165 29.700 0.068 0.000 0.736 29 E HN -0.546 7.821 8.360 0.012 0.000 0.460 30 F N -1.080 118.865 119.950 -0.008 0.000 2.298 30 F HA 0.197 4.719 4.527 -0.009 0.000 0.282 30 F C 0.860 176.654 175.800 -0.010 0.000 1.045 30 F CA -0.297 57.696 58.000 -0.011 0.000 1.280 30 F CB 1.388 40.377 39.000 -0.017 0.000 1.114 30 F HN -0.908 7.391 8.300 0.162 0.098 0.546 31 G N 0.359 108.015 108.800 -1.906 0.000 2.977 31 G HA2 0.007 3.294 3.960 -1.121 0.000 0.306 31 G HA3 0.007 2.902 3.960 -1.775 0.000 0.306 31 G C -0.298 174.257 174.900 -0.575 0.000 0.885 31 G CA -1.058 43.152 45.100 -1.483 0.000 1.649 31 G HN 0.345 7.488 8.290 -1.742 0.102 0.514 32 D N 3.071 123.273 120.400 -0.330 0.000 2.311 32 D HA -0.405 4.236 4.640 -0.148 -0.090 0.204 32 D C -0.693 175.507 176.300 -0.167 0.000 1.000 32 D CA 1.936 55.827 54.000 -0.181 0.000 0.910 32 D CB 0.417 41.147 40.800 -0.117 0.000 0.900 32 D HN -0.405 7.791 8.370 -0.290 0.000 0.463 33 K N -3.372 116.907 120.400 -0.202 0.000 2.154 33 K HA 0.053 4.311 4.320 -0.103 0.000 0.264 33 K C -1.351 175.161 176.600 -0.146 0.000 1.008 33 K CA -0.482 55.718 56.287 -0.144 0.000 0.937 33 K CB 1.137 33.562 32.500 -0.125 0.000 1.002 33 K HN -0.497 7.527 8.250 -0.266 0.067 0.469 34 I N -0.242 120.274 120.570 -0.089 0.000 2.785 34 I HA -0.022 4.099 4.170 -0.081 0.000 0.302 34 I C -1.710 174.383 176.117 -0.040 0.000 1.069 34 I CA -2.018 59.243 61.300 -0.066 0.000 1.045 34 I CB 3.579 41.551 38.000 -0.047 0.000 1.236 34 I HN -0.124 8.044 8.210 -0.070 0.000 0.429 35 D N 6.331 126.716 120.400 -0.025 0.000 2.668 35 D HA 0.073 4.704 4.640 -0.015 0.000 0.247 35 D C -2.207 174.090 176.300 -0.006 0.000 1.268 35 D CA -0.797 53.194 54.000 -0.014 0.000 0.842 35 D CB 0.586 41.379 40.800 -0.012 0.000 1.399 35 D HN 0.327 8.598 8.370 -0.022 0.085 0.530 36 V N 4.372 124.284 119.914 -0.003 0.000 2.406 36 V HA 0.041 4.267 4.120 0.004 -0.103 0.272 36 V C -1.330 174.760 176.094 -0.007 0.000 1.043 36 V CA -1.341 60.960 62.300 0.002 0.000 0.915 36 V CB 0.484 32.315 31.823 0.013 0.000 0.988 36 V HN 0.074 8.262 8.190 -0.004 0.000 0.466 37 E N 9.490 129.681 120.200 -0.014 0.000 2.214 37 E HA 0.363 4.691 4.350 -0.038 0.000 0.274 37 E C -1.580 174.983 176.600 -0.061 0.000 0.977 37 E CA -1.395 54.984 56.400 -0.035 0.000 0.827 37 E CB 2.584 32.267 29.700 -0.029 0.000 1.130 37 E HN 0.935 9.272 8.360 -0.008 0.018 0.394 38 K N 0.712 121.033 120.400 -0.132 0.000 2.601 38 K HA 0.229 4.608 4.320 -0.219 -0.190 0.249 38 K C -1.985 174.292 176.600 -0.539 0.000 0.966 38 K CA -0.980 55.122 56.287 -0.307 0.000 0.827 38 K CB 0.459 32.788 32.500 -0.284 0.000 1.178 38 K HN 0.232 8.410 8.250 -0.120 0.000 0.437 39 I N -0.078 120.210 120.570 -0.471 0.000 3.023 39 I HA 0.499 4.482 4.170 -0.311 0.000 0.312 39 I C -0.977 174.963 176.117 -0.295 0.000 1.056 39 I CA -2.361 58.757 61.300 -0.303 0.000 1.033 39 I CB 3.239 41.261 38.000 0.036 0.000 1.233 39 I HN 0.566 8.498 8.210 -0.277 0.112 0.462 40 D N 0.102 120.540 120.400 0.063 0.000 2.277 40 D HA 0.164 5.157 4.640 0.591 0.001 0.250 40 D C 0.192 176.509 176.300 0.028 0.000 1.032 40 D CA -1.305 52.866 54.000 0.284 0.000 0.947 40 D CB 2.635 43.614 40.800 0.298 0.000 1.159 40 D HN 0.107 8.520 8.370 0.072 0.000 0.460 41 I N 1.143 121.542 120.570 -0.284 0.000 2.315 41 I HA -0.311 2.829 4.170 -1.717 0.000 0.248 41 I C 0.187 176.319 176.117 0.025 0.000 1.117 41 I CA 2.897 63.834 61.300 -0.605 0.000 1.404 41 I CB 0.528 38.215 38.000 -0.521 0.000 1.071 41 I HN 0.316 8.428 8.210 -0.174 -0.007 0.419 42 M N -4.087 115.536 119.600 0.038 0.000 2.618 42 M HA -0.056 4.475 4.480 0.086 0.000 0.240 42 M C 0.071 176.440 176.300 0.114 0.000 1.123 42 M CA 2.302 57.650 55.300 0.080 0.000 1.060 42 M CB 0.389 33.014 32.600 0.041 0.000 1.535 42 M HN 0.454 9.202 8.290 0.001 -0.457 0.507 43 V N -0.334 119.674 119.914 0.157 0.000 2.911 43 V HA 0.172 4.349 4.120 0.095 0.000 0.237 43 V C -0.022 176.172 176.094 0.167 0.000 1.156 43 V CA 0.875 63.255 62.300 0.134 0.000 1.180 43 V CB 1.869 33.760 31.823 0.114 0.000 0.932 43 V HN -0.812 7.482 8.190 0.177 0.002 0.483 44 D N -0.690 119.894 120.400 0.307 0.000 3.163 44 D HA 0.184 4.863 4.640 0.064 0.000 0.284 44 D C 0.400 176.757 176.300 0.094 0.000 1.368 44 D CA -1.580 52.544 54.000 0.207 0.000 0.895 44 D CB -0.666 40.294 40.800 0.266 0.000 1.061 44 D HN -0.071 8.427 8.370 0.405 0.115 0.496 45 R N 0.111 120.741 120.500 0.215 0.000 2.377 45 R HA -0.291 4.381 4.340 0.553 0.000 0.207 45 R C 0.718 176.839 176.300 -0.298 0.000 1.075 45 R CA 2.185 58.349 56.100 0.106 0.000 1.035 45 R CB -0.973 29.401 30.300 0.123 0.000 0.857 45 R HN -0.391 7.940 8.270 0.208 0.064 0.475 46 E N -1.138 118.873 120.200 -0.315 0.000 2.273 46 E HA -0.311 3.911 4.350 -0.215 0.000 0.198 46 E C 1.906 178.251 176.600 -0.425 0.000 1.002 46 E CA 2.232 58.454 56.400 -0.297 0.000 0.828 46 E CB -1.146 28.428 29.700 -0.211 0.000 0.747 46 E HN 0.046 8.157 8.360 -0.228 0.111 0.491 47 K N 1.644 121.558 120.400 -0.810 0.000 2.001 47 K HA -0.316 3.749 4.320 -0.425 0.000 0.214 47 K C 1.604 178.010 176.600 -0.322 0.000 1.050 47 K CA 2.556 58.450 56.287 -0.656 0.000 0.934 47 K CB -0.813 30.889 32.500 -1.330 0.000 0.718 47 K HN -0.386 7.057 8.250 -1.250 0.057 0.443 48 A N -2.247 120.292 122.820 -0.468 0.000 2.225 48 A HA -0.186 3.440 4.320 -1.158 0.000 0.215 48 A C 2.031 179.278 177.584 -0.562 0.000 1.164 48 A CA 1.503 52.940 52.037 -0.999 0.000 0.710 48 A CB -1.127 16.986 19.000 -1.478 0.000 0.780 48 A HN -0.518 7.334 8.150 -0.496 0.000 0.473 49 I N -4.677 115.710 120.570 -0.306 0.000 2.231 49 I HA -0.663 3.403 4.170 -0.173 0.000 0.251 49 I C 1.316 177.374 176.117 -0.099 0.000 1.076 49 I CA 2.709 63.905 61.300 -0.173 0.000 1.347 49 I CB -0.965 36.962 38.000 -0.121 0.000 1.038 49 I HN 0.079 7.855 8.210 -0.319 0.243 0.429 50 E N -0.757 119.430 120.200 -0.022 0.000 2.049 50 E HA -0.294 4.113 4.350 0.095 0.000 0.198 50 E C 1.476 178.199 176.600 0.206 0.000 1.007 50 E CA 2.989 59.475 56.400 0.144 0.000 0.809 50 E CB 0.033 29.919 29.700 0.310 0.000 0.749 50 E HN -0.368 7.961 8.360 -0.039 0.007 0.450 51 Y N -6.941 113.357 120.300 -0.003 0.000 2.512 51 Y HA 0.212 4.762 4.550 0.000 0.000 0.268 51 Y C 0.798 176.700 175.900 0.004 0.000 1.102 51 Y CA -1.267 56.834 58.100 0.001 0.000 1.261 51 Y CB 1.065 39.525 38.460 0.001 0.000 1.250 51 Y HN -0.290 7.799 8.280 -0.138 0.108 0.506 52 G N 2.041 110.366 108.800 -0.792 0.000 2.291 52 G HA2 -0.326 3.277 3.960 -0.596 0.000 0.287 52 G HA3 -0.326 3.461 3.960 -0.289 0.000 0.287 52 G C 0.201 174.990 174.900 -0.186 0.000 0.998 52 G CA 1.535 46.352 45.100 -0.471 0.000 0.728 52 G HN 0.300 7.571 8.290 -1.467 0.139 0.519 53 L N -1.267 119.942 121.223 -0.024 0.000 2.051 53 L HA -0.085 4.287 4.340 0.054 0.000 0.202 53 L C 1.382 178.341 176.870 0.148 0.000 1.097 53 L CA 2.237 57.145 54.840 0.113 0.000 0.762 53 L CB 0.250 42.418 42.059 0.180 0.000 0.913 53 L HN -0.261 7.847 8.230 0.020 0.134 0.447 54 M N -0.713 119.082 119.600 0.325 0.000 3.462 54 M HA 0.086 4.662 4.480 0.160 0.000 0.219 54 M C -1.780 174.769 176.300 0.414 0.000 1.207 54 M CA -0.991 54.471 55.300 0.269 0.000 1.284 54 M CB -1.804 30.911 32.600 0.192 0.000 1.160 54 M HN -0.226 8.410 8.290 0.577 0.000 0.598 55 A N 0.316 123.266 122.820 0.217 0.000 2.249 55 A HA 0.136 4.712 4.320 0.426 0.000 0.314 55 A C -1.654 176.058 177.584 0.213 0.000 1.290 55 A CA -0.230 51.931 52.037 0.207 0.000 0.893 55 A CB 0.812 19.743 19.000 -0.115 0.000 1.165 55 A HN -0.454 7.696 8.150 0.097 0.058 0.530 56 V N 2.110 122.149 119.914 0.208 0.000 4.397 56 V HA 0.250 4.369 4.120 -0.003 0.000 0.158 56 V C -2.875 173.146 176.094 -0.123 0.000 1.309 56 V CA 1.098 63.415 62.300 0.028 0.000 1.184 56 V CB 1.345 33.182 31.823 0.024 0.000 1.330 56 V HN 0.088 8.441 8.190 0.272 0.000 0.607 57 P HA 0.255 4.585 4.420 -0.150 0.000 0.301 57 P C -2.442 174.919 177.300 0.102 0.000 1.385 57 P CA -1.176 61.899 63.100 -0.041 0.000 0.902 57 P CB -0.306 31.386 31.700 -0.014 0.000 0.965 58 A N 3.372 126.342 122.820 0.249 0.000 2.536 58 A HA 0.327 5.030 4.320 0.390 -0.149 0.293 58 A C -2.813 175.211 177.584 0.733 0.000 1.119 58 A CA -0.565 51.807 52.037 0.559 0.000 0.654 58 A CB 3.637 23.059 19.000 0.704 0.000 1.291 58 A HN 1.016 9.090 8.150 0.058 0.111 0.439 59 I N -2.455 118.600 120.570 0.809 0.000 2.722 59 I HA 0.300 4.878 4.170 0.416 -0.159 0.295 59 I C -2.096 174.176 176.117 0.258 0.000 1.161 59 I CA -0.973 60.582 61.300 0.424 0.000 1.032 59 I CB 5.789 43.915 38.000 0.210 0.000 1.244 59 I HN -0.227 8.702 8.210 1.198 0.000 0.421 60 A N 4.510 127.411 122.820 0.134 0.000 2.340 60 A HA 0.307 4.698 4.320 0.068 -0.030 0.268 60 A C -0.691 176.889 177.584 -0.006 0.000 1.100 60 A CA -1.341 50.725 52.037 0.049 0.000 0.803 60 A CB 0.948 19.951 19.000 0.006 0.000 1.043 60 A HN 0.366 8.497 8.150 0.142 0.104 0.488 61 I N 1.848 122.405 120.570 -0.020 0.000 2.268 61 I HA -0.030 4.079 4.170 -0.101 0.000 0.290 61 I C -0.751 175.343 176.117 -0.038 0.000 1.125 61 I CA -1.270 59.994 61.300 -0.060 0.000 1.236 61 I CB -1.347 36.624 38.000 -0.049 0.000 1.469 61 I HN 0.611 8.744 8.210 0.007 0.081 0.512 62 N N 7.845 126.525 118.700 -0.034 0.000 2.316 62 N HA -0.416 4.313 4.740 -0.018 0.000 0.296 62 N C -0.500 174.994 175.510 -0.027 0.000 1.291 62 N CA 1.912 54.948 53.050 -0.023 0.000 1.096 62 N CB -0.567 37.910 38.487 -0.016 0.000 1.494 62 N HN -0.053 8.281 8.380 -0.037 0.024 0.486 63 G N 1.077 109.862 108.800 -0.026 0.000 3.859 63 G HA2 -0.096 3.993 3.960 -0.025 0.000 0.198 63 G HA3 -0.096 4.127 3.960 -0.039 -0.286 0.198 63 G C -0.306 174.580 174.900 -0.024 0.000 0.972 63 G CA 0.644 45.727 45.100 -0.029 0.000 0.882 63 G HN 0.317 8.589 8.290 -0.022 0.005 0.364 64 V N -2.804 117.098 119.914 -0.020 0.000 3.161 64 V HA 0.436 4.549 4.120 -0.011 0.000 0.221 64 V C -1.370 174.722 176.094 -0.004 0.000 1.296 64 V CA 1.072 63.365 62.300 -0.011 0.000 1.306 64 V CB 2.070 33.889 31.823 -0.007 0.000 1.171 64 V HN 0.255 8.323 8.190 -0.024 0.108 0.513 65 V N -1.779 118.137 119.914 0.002 0.000 6.343 65 V HA 0.092 4.208 4.120 -0.007 0.000 0.061 65 V C -1.464 174.640 176.094 0.018 0.000 0.815 65 V CA -0.447 61.857 62.300 0.007 0.000 1.064 65 V CB 1.259 33.096 31.823 0.023 0.000 1.936 65 V HN -0.778 7.412 8.190 -0.000 0.000 0.577 66 R N -1.854 118.684 120.500 0.064 0.000 2.712 66 R HA 0.177 4.689 4.340 0.111 -0.105 0.272 66 R C -2.191 174.294 176.300 0.308 0.000 1.032 66 R CA -0.257 55.922 56.100 0.131 0.000 0.874 66 R CB 3.694 34.015 30.300 0.035 0.000 1.256 66 R HN -0.450 7.955 8.270 0.079 -0.088 0.468 67 F N -0.038 119.979 119.950 0.113 0.000 2.754 67 F HA 0.372 4.989 4.527 0.150 0.000 0.320 67 F C -3.066 172.857 175.800 0.206 0.000 1.156 67 F CA -3.195 54.890 58.000 0.142 0.000 0.950 67 F CB 2.755 41.810 39.000 0.091 0.000 1.388 67 F HN 0.909 9.540 8.300 0.722 0.102 0.485 68 V N 2.195 121.706 119.914 -0.671 0.000 2.389 68 V HA 0.093 4.109 4.120 -0.172 0.000 0.264 68 V C 0.115 175.317 176.094 -1.486 0.000 1.049 68 V CA -0.778 61.107 62.300 -0.692 0.000 0.932 68 V CB -0.672 30.867 31.823 -0.472 0.000 1.011 68 V HN 0.081 7.962 8.190 -0.514 0.000 0.475 69 G N 6.670 114.987 108.800 -0.806 0.000 2.728 69 G HA2 0.229 4.001 3.960 -0.313 0.000 0.294 69 G HA3 0.229 4.238 3.960 0.083 0.000 0.294 69 G C -2.662 172.298 174.900 0.101 0.000 1.398 69 G CA 0.469 45.386 45.100 -0.305 0.000 1.183 69 G HN 0.135 8.252 8.290 -0.241 0.028 0.578 70 A N 4.299 127.155 122.820 0.060 0.000 2.070 70 A HA 0.341 4.699 4.320 0.063 0.000 0.221 70 A C -1.372 176.268 177.584 0.095 0.000 1.603 70 A CA 1.223 53.298 52.037 0.063 0.000 0.639 70 A CB -0.850 18.158 19.000 0.014 0.000 1.235 70 A HN -0.256 7.906 8.150 0.019 0.000 0.518 71 P HA 0.032 4.490 4.420 0.063 0.000 0.255 71 P C -0.953 176.409 177.300 0.103 0.000 1.427 71 P CA 0.244 63.385 63.100 0.069 0.000 0.863 71 P CB -0.477 31.245 31.700 0.037 0.000 1.444 72 S N 0.660 116.466 115.700 0.177 0.000 3.548 72 S HA 0.129 4.692 4.470 0.156 0.000 0.195 72 S C 0.059 174.793 174.600 0.222 0.000 1.432 72 S CA -1.320 57.024 58.200 0.239 0.000 1.087 72 S CB -1.374 62.081 63.200 0.425 0.000 1.337 72 S HN 0.171 8.551 8.310 0.199 0.050 0.505 73 R N 2.122 122.701 120.500 0.132 0.000 2.148 73 R HA -0.261 4.143 4.340 0.107 0.000 0.223 73 R C 1.829 178.165 176.300 0.059 0.000 1.088 73 R CA 3.076 59.233 56.100 0.095 0.000 0.985 73 R CB -0.305 30.046 30.300 0.085 0.000 0.880 73 R HN -0.797 7.480 8.270 0.108 0.058 0.451 74 E N -0.514 119.710 120.200 0.041 0.000 2.097 74 E HA -0.351 4.003 4.350 0.006 0.000 0.196 74 E C 1.437 178.107 176.600 0.117 0.000 1.000 74 E CA 3.124 59.530 56.400 0.010 0.000 0.804 74 E CB -0.916 28.726 29.700 -0.098 0.000 0.740 74 E HN 0.206 8.565 8.360 0.042 0.027 0.454 75 E N -0.999 119.206 120.200 0.007 0.000 2.208 75 E HA -0.332 4.011 4.350 -0.012 0.000 0.202 75 E C 2.545 179.086 176.600 -0.100 0.000 1.014 75 E CA 2.919 59.236 56.400 -0.137 0.000 0.819 75 E CB -0.313 28.967 29.700 -0.700 0.000 0.735 75 E HN -0.657 7.707 8.360 0.012 0.004 0.469 76 L N -2.534 118.651 121.223 -0.063 0.000 2.046 76 L HA -0.279 4.009 4.340 -0.085 0.000 0.208 76 L C 2.011 178.918 176.870 0.061 0.000 1.077 76 L CA 3.421 58.249 54.840 -0.021 0.000 0.747 76 L CB -0.485 41.585 42.059 0.018 0.000 0.896 76 L HN 0.268 8.321 8.230 -0.053 0.146 0.432 77 F N 0.501 120.422 119.950 -0.050 0.000 2.202 77 F HA -0.434 4.087 4.527 -0.010 0.000 0.301 77 F C 1.560 177.343 175.800 -0.028 0.000 1.082 77 F CA 2.980 60.966 58.000 -0.023 0.000 1.313 77 F CB -0.429 38.563 39.000 -0.012 0.000 1.024 77 F HN -0.011 8.372 8.300 0.315 0.107 0.495 78 E N -0.203 119.927 120.200 -0.117 0.000 2.170 78 E HA -0.259 3.591 4.350 -0.833 0.000 0.191 78 E C 1.941 178.411 176.600 -0.216 0.000 0.981 78 E CA 2.255 58.452 56.400 -0.339 0.000 0.830 78 E CB -0.044 29.739 29.700 0.140 0.000 0.775 78 E HN -0.332 8.185 8.360 0.455 0.116 0.470 79 A N 0.216 122.956 122.820 -0.133 0.000 1.968 79 A HA -0.174 4.087 4.320 -0.098 0.000 0.217 79 A C 2.227 179.746 177.584 -0.109 0.000 1.169 79 A CA 2.945 54.915 52.037 -0.110 0.000 0.638 79 A CB -0.515 18.421 19.000 -0.106 0.000 0.812 79 A HN 0.226 8.123 8.150 -0.088 0.200 0.446 80 I N -1.450 119.048 120.570 -0.120 0.000 2.252 80 I HA -0.330 3.938 4.170 -0.049 -0.127 0.245 80 I C 1.578 177.624 176.117 -0.118 0.000 1.102 80 I CA 1.356 62.604 61.300 -0.087 0.000 1.385 80 I CB -0.733 37.228 38.000 -0.065 0.000 1.064 80 I HN 0.319 8.449 8.210 -0.134 0.000 0.414 81 N N -0.525 118.048 118.700 -0.212 0.000 2.381 81 N HA -0.270 4.367 4.740 -0.173 0.000 0.182 81 N C 1.351 176.767 175.510 -0.157 0.000 1.025 81 N CA 2.671 55.594 53.050 -0.213 0.000 0.888 81 N CB 0.234 38.520 38.487 -0.335 0.000 0.965 81 N HN -0.563 7.639 8.380 -0.296 0.000 0.438 82 D N -2.316 118.003 120.400 -0.136 0.000 2.389 82 D HA -0.056 4.596 4.640 -0.092 -0.068 0.206 82 D C 0.770 177.026 176.300 -0.075 0.000 1.055 82 D CA 1.174 55.116 54.000 -0.096 0.000 0.856 82 D CB 0.599 41.351 40.800 -0.081 0.000 0.957 82 D HN -0.384 7.753 8.370 -0.149 0.143 0.509 83 E N 0.387 120.544 120.200 -0.072 0.000 2.033 83 E HA -0.192 4.133 4.350 -0.043 0.000 0.189 83 E C 1.496 178.061 176.600 -0.058 0.000 0.979 83 E CA 1.742 58.112 56.400 -0.050 0.000 0.802 83 E CB 0.060 29.740 29.700 -0.034 0.000 0.763 83 E HN -0.203 7.857 8.360 -0.085 0.248 0.449 84 M N -1.388 118.168 119.600 -0.073 0.000 2.419 84 M HA -0.034 4.382 4.480 -0.108 0.000 0.264 84 M C -0.302 175.899 176.300 -0.165 0.000 1.082 84 M CA 1.395 56.619 55.300 -0.126 0.000 1.119 84 M CB 1.502 34.015 32.600 -0.144 0.000 1.398 84 M HN 0.143 8.279 8.290 -0.069 0.112 0.453 85 E N 0.000 120.119 120.200 -0.135 0.000 2.725 85 E HA 0.000 4.277 4.350 -0.122 0.000 0.291 85 E CA 0.000 56.325 56.400 -0.125 0.000 0.976 85 E CB 0.000 29.613 29.700 -0.144 0.000 0.812 85 E HN 0.000 8.151 8.360 -0.120 0.137 0.440