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 1pjw_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKLALKGTTY GMcTEKFSFA KNPADTGHGT VVIELSYSGS DGPcKIPIVS DATA SEQUENCE VASLNDMTPV GRLVTVNPFV ATSSANSKVL VEMEPPFGDS YIVVGMGDKQ DATA SEQUENCE INHHWHKAGS T 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 4.645 4.640 0.009 0.000 0.175 1 D C 0.000 176.306 176.300 0.010 0.000 2.045 1 D CA 0.000 54.006 54.000 0.010 0.000 0.868 1 D CB 0.000 40.806 40.800 0.009 0.000 0.688 2 K N 1.119 121.526 120.400 0.011 0.000 2.206 2 K HA 0.397 4.722 4.320 0.009 0.000 0.264 2 K C -0.606 176.002 176.600 0.013 0.000 0.967 2 K CA -0.691 55.602 56.287 0.010 0.000 0.844 2 K CB 0.788 33.294 32.500 0.010 0.000 1.099 2 K HN -0.113 8.145 8.250 0.012 0.000 0.441 3 L N 2.564 123.794 121.223 0.012 0.000 2.388 3 L HA 0.179 4.531 4.340 0.019 0.000 0.267 3 L C -0.696 176.180 176.870 0.009 0.000 0.995 3 L CA 0.117 54.966 54.840 0.015 0.000 0.864 3 L CB 0.564 42.633 42.059 0.017 0.000 1.216 3 L HN 0.318 8.554 8.230 0.009 0.000 0.430 4 A N 4.552 127.376 122.820 0.006 0.000 2.260 4 A HA 0.339 4.655 4.320 -0.006 0.000 0.308 4 A C -0.861 176.710 177.584 -0.021 0.000 1.254 4 A CA -0.430 51.603 52.037 -0.007 0.000 0.874 4 A CB 0.646 19.642 19.000 -0.007 0.000 1.153 4 A HN 0.190 8.346 8.150 0.010 0.000 0.527 5 L N 3.169 124.377 121.223 -0.025 0.000 2.277 5 L HA 0.241 4.542 4.340 -0.066 0.000 0.284 5 L C -0.608 176.211 176.870 -0.084 0.000 1.028 5 L CA 0.183 54.995 54.840 -0.046 0.000 0.835 5 L CB 0.517 42.578 42.059 0.004 0.000 1.215 5 L HN 0.322 8.542 8.230 -0.016 0.000 0.425 6 K N 5.785 126.089 120.400 -0.161 0.000 2.185 6 K HA 0.290 4.550 4.320 -0.100 0.000 0.240 6 K C 0.254 176.718 176.600 -0.226 0.000 0.983 6 K CA -0.591 55.600 56.287 -0.161 0.000 0.873 6 K CB 1.922 34.330 32.500 -0.154 0.000 1.118 6 K HN 0.135 8.253 8.250 -0.219 0.000 0.441 7 G N -0.260 108.450 108.800 -0.149 0.000 3.502 7 G HA2 0.204 4.053 3.960 -0.186 0.000 0.267 7 G HA3 0.204 4.117 3.960 -0.079 0.000 0.267 7 G C -0.655 174.186 174.900 -0.099 0.000 1.090 7 G CA -0.534 44.486 45.100 -0.134 0.000 0.795 7 G HN 0.227 8.455 8.290 -0.102 0.000 0.535 8 T N -0.598 113.893 114.554 -0.104 0.000 2.724 8 T HA -0.069 4.281 4.350 0.001 0.000 0.324 8 T C -0.331 174.416 174.700 0.079 0.000 1.071 8 T CA -0.265 61.833 62.100 -0.004 0.000 1.061 8 T CB 0.995 69.877 68.868 0.022 0.000 0.990 8 T HN -0.696 7.374 8.240 -0.157 0.076 0.543 9 T N 3.234 117.846 114.554 0.097 0.000 2.666 9 T HA -0.222 4.173 4.350 0.075 0.000 0.265 9 T C -1.183 173.654 174.700 0.229 0.000 1.009 9 T CA 1.608 63.773 62.100 0.108 0.000 1.238 9 T CB 0.061 68.963 68.868 0.058 0.000 0.969 9 T HN 0.059 8.339 8.240 0.067 0.000 0.515 10 Y N 4.946 125.204 120.300 -0.070 0.000 2.633 10 Y HA 0.260 4.762 4.550 -0.081 0.000 0.339 10 Y C -0.590 175.252 175.900 -0.096 0.000 1.045 10 Y CA -0.400 57.643 58.100 -0.095 0.000 1.098 10 Y CB 3.493 41.868 38.460 -0.142 0.000 1.296 10 Y HN -0.469 7.915 8.280 0.174 0.000 0.494 11 G N 1.390 110.098 108.800 -0.154 0.000 2.671 11 G HA2 0.189 4.112 3.960 -0.061 0.000 0.318 11 G HA3 0.189 4.068 3.960 -0.136 0.000 0.318 11 G C -1.230 173.611 174.900 -0.098 0.000 1.250 11 G CA -1.122 43.912 45.100 -0.110 0.000 1.028 11 G HN 0.009 8.059 8.290 -0.401 0.000 0.501 12 M N 3.679 123.236 119.600 -0.071 0.000 2.220 12 M HA -0.050 4.432 4.480 -0.129 -0.080 0.343 12 M C -1.029 175.240 176.300 -0.052 0.000 1.470 12 M CA 0.224 55.472 55.300 -0.086 0.000 1.161 12 M CB -0.196 32.360 32.600 -0.073 0.000 1.737 12 M HN 0.089 8.349 8.290 -0.050 0.000 0.464 13 c N 1.660 120.232 118.600 -0.048 0.000 2.679 13 c HA 0.414 4.976 4.570 -0.013 0.000 0.354 13 c C -1.532 172.560 174.090 0.003 0.000 1.067 13 c CA -0.659 55.661 56.329 -0.015 0.000 1.317 13 c CB 1.474 43.980 42.510 -0.007 0.000 1.843 13 c HN 0.145 8.417 8.230 -0.063 -0.080 0.459 14 T N 3.283 117.834 114.554 -0.005 0.000 4.469 14 T HA 0.112 4.576 4.350 0.190 0.000 0.289 14 T C -0.548 174.163 174.700 0.019 0.000 0.921 14 T CA -0.700 61.409 62.100 0.016 0.000 1.040 14 T CB 0.630 69.392 68.868 -0.178 0.000 0.995 14 T HN -0.128 8.098 8.240 -0.024 0.000 0.461 15 E N 1.409 121.638 120.200 0.048 0.000 2.516 15 E HA -0.174 4.134 4.350 -0.069 0.000 0.199 15 E C -0.114 176.562 176.600 0.127 0.000 1.069 15 E CA 1.591 58.004 56.400 0.022 0.000 0.876 15 E CB 0.000 29.713 29.700 0.021 0.000 0.843 15 E HN 0.477 8.874 8.360 0.062 0.000 0.530 16 K N -0.763 119.798 120.400 0.268 0.000 2.715 16 K HA -0.077 4.307 4.320 0.107 0.000 0.248 16 K C -1.711 175.148 176.600 0.431 0.000 1.276 16 K CA -0.464 55.968 56.287 0.243 0.000 1.209 16 K CB -2.604 29.967 32.500 0.120 0.000 1.509 16 K HN -0.071 8.298 8.250 0.345 0.088 0.261 17 F N 0.806 120.747 119.950 -0.016 0.000 2.422 17 F HA 0.158 4.692 4.527 0.013 0.000 0.333 17 F C -0.365 175.179 175.800 -0.426 0.000 1.095 17 F CA -1.187 56.742 58.000 -0.120 0.000 1.038 17 F CB 2.814 41.754 39.000 -0.100 0.000 1.156 17 F HN -0.099 8.299 8.300 0.273 0.066 0.483 18 S N 3.320 118.749 115.700 -0.452 0.000 2.659 18 S HA 0.177 4.219 4.470 -0.714 0.000 0.312 18 S C -1.704 172.602 174.600 -0.491 0.000 1.114 18 S CA -2.067 55.809 58.200 -0.540 0.000 1.063 18 S CB 1.251 64.298 63.200 -0.255 0.000 0.996 18 S HN -0.011 8.012 8.310 -0.478 0.000 0.478 19 F N 5.695 125.695 119.950 0.083 0.000 2.487 19 F HA -0.109 4.462 4.527 0.074 0.000 0.364 19 F C -0.177 175.664 175.800 0.069 0.000 1.126 19 F CA -0.414 57.653 58.000 0.111 0.000 1.135 19 F CB -1.443 37.710 39.000 0.256 0.000 1.127 19 F HN 0.600 8.111 8.300 -1.316 0.000 0.559 20 A N 5.962 128.859 122.820 0.127 0.000 1.997 20 A HA 0.001 4.367 4.320 0.075 0.000 0.212 20 A C -0.358 177.267 177.584 0.068 0.000 1.178 20 A CA 0.803 52.881 52.037 0.068 0.000 0.698 20 A CB 1.179 20.179 19.000 -0.000 0.000 0.842 20 A HN 0.765 8.964 8.150 0.081 0.000 0.458 21 K N -3.285 117.145 120.400 0.050 0.000 2.508 21 K HA 0.285 4.602 4.320 -0.004 0.000 0.260 21 K C -1.969 174.561 176.600 -0.117 0.000 0.949 21 K CA -1.700 54.575 56.287 -0.020 0.000 0.834 21 K CB 3.031 35.504 32.500 -0.044 0.000 1.365 21 K HN -0.528 7.760 8.250 0.063 0.000 0.437 22 N N 2.178 120.717 118.700 -0.268 0.000 2.326 22 N HA 0.114 4.244 4.740 -1.016 0.000 0.239 22 N C -1.372 173.817 175.510 -0.534 0.000 1.301 22 N CA -1.438 51.186 53.050 -0.711 0.000 0.909 22 N CB -1.191 36.812 38.487 -0.806 0.000 1.156 22 N HN 0.176 8.441 8.380 -0.193 0.000 0.462 23 P HA 0.040 4.492 4.420 -0.255 -0.185 0.276 23 P C -1.891 175.249 177.300 -0.267 0.000 1.253 23 P CA -0.356 62.517 63.100 -0.378 0.000 0.766 23 P CB 0.060 31.536 31.700 -0.374 0.000 0.845 24 A N 5.418 128.137 122.820 -0.169 0.000 2.365 24 A HA 0.433 4.678 4.320 -0.125 0.000 0.318 24 A C -2.173 175.363 177.584 -0.079 0.000 1.091 24 A CA -1.745 50.220 52.037 -0.120 0.000 0.763 24 A CB 3.497 22.432 19.000 -0.108 0.000 1.248 24 A HN 0.325 8.387 8.150 -0.147 0.000 0.442 25 D N 1.336 121.698 120.400 -0.063 0.000 2.308 25 D HA 0.396 5.148 4.640 -0.032 -0.132 0.251 25 D C 0.420 176.689 176.300 -0.052 0.000 1.127 25 D CA -0.597 53.377 54.000 -0.044 0.000 0.876 25 D CB 0.589 41.368 40.800 -0.035 0.000 1.176 25 D HN 0.215 8.546 8.370 -0.066 0.000 0.446 26 T N 2.077 116.606 114.554 -0.042 0.000 3.416 26 T HA 0.294 4.615 4.350 -0.050 0.000 0.245 26 T C -0.568 174.110 174.700 -0.038 0.000 1.081 26 T CA -1.476 60.599 62.100 -0.042 0.000 1.190 26 T CB -0.291 68.558 68.868 -0.031 0.000 1.068 26 T HN 0.645 8.747 8.240 -0.030 0.119 0.580 27 G N 2.574 111.333 108.800 -0.068 0.000 2.451 27 G HA2 -0.087 3.821 3.960 -0.086 0.000 0.083 27 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.083 27 G C -1.803 173.001 174.900 -0.160 0.000 1.107 27 G CA 0.099 45.158 45.100 -0.069 0.000 1.117 27 G HN -0.686 7.550 8.290 -0.091 0.000 0.454 28 H N 3.114 122.198 119.070 0.023 0.000 2.725 28 H HA 0.185 4.767 4.556 0.043 0.000 0.283 28 H C 0.560 175.928 175.328 0.068 0.000 1.110 28 H CA -0.346 55.728 56.048 0.043 0.000 1.289 28 H CB -0.701 29.081 29.762 0.034 0.000 1.400 28 H HN 0.049 8.421 8.280 0.153 0.000 0.493 29 G N 3.460 112.363 108.800 0.172 0.000 2.147 29 G HA2 -0.348 3.728 3.960 0.194 0.000 0.244 29 G HA3 -0.348 3.709 3.960 0.162 0.000 0.244 29 G C -1.438 173.509 174.900 0.077 0.000 1.005 29 G CA 0.042 45.236 45.100 0.157 0.000 0.713 29 G HN 0.268 8.630 8.290 0.120 0.000 0.515 30 T N -2.015 112.571 114.554 0.053 0.000 2.842 30 T HA 0.191 4.554 4.350 0.021 0.000 0.308 30 T C -1.438 173.263 174.700 0.002 0.000 1.041 30 T CA -1.846 60.268 62.100 0.024 0.000 0.964 30 T CB 1.314 70.195 68.868 0.023 0.000 0.972 30 T HN -0.725 7.515 8.240 0.050 0.030 0.460 31 V N 7.433 127.345 119.914 -0.004 0.000 2.472 31 V HA 0.697 4.917 4.120 -0.035 -0.121 0.290 31 V C -0.694 175.380 176.094 -0.033 0.000 1.037 31 V CA -1.663 60.621 62.300 -0.026 0.000 0.908 31 V CB 1.776 33.583 31.823 -0.026 0.000 0.985 31 V HN 0.777 8.968 8.190 0.001 0.000 0.454 32 V N 1.540 121.424 119.914 -0.049 0.000 2.513 32 V HA 0.856 5.105 4.120 -0.030 -0.148 0.299 32 V C -1.548 174.507 176.094 -0.064 0.000 1.035 32 V CA -2.653 59.620 62.300 -0.045 0.000 0.889 32 V CB 1.962 33.760 31.823 -0.043 0.000 0.988 32 V HN 1.114 9.144 8.190 -0.061 0.124 0.440 33 I N 4.059 124.602 120.570 -0.045 0.000 2.647 33 I HA 0.387 4.506 4.170 -0.085 0.000 0.295 33 I C -2.511 173.584 176.117 -0.037 0.000 1.078 33 I CA -2.233 59.038 61.300 -0.048 0.000 1.048 33 I CB 4.050 42.044 38.000 -0.008 0.000 1.239 33 I HN 0.786 8.980 8.210 -0.027 0.000 0.421 34 E N 7.831 128.007 120.200 -0.040 0.000 2.186 34 E HA 0.595 5.105 4.350 -0.067 -0.199 0.255 34 E C -1.752 174.806 176.600 -0.070 0.000 0.881 34 E CA -1.661 54.706 56.400 -0.055 0.000 0.752 34 E CB 2.020 31.694 29.700 -0.044 0.000 1.176 34 E HN 0.084 8.421 8.360 -0.038 0.000 0.421 35 L N 4.949 126.073 121.223 -0.165 0.000 2.362 35 L HA 0.864 5.351 4.340 -0.160 -0.243 0.271 35 L C -0.526 176.143 176.870 -0.334 0.000 1.002 35 L CA -1.604 53.071 54.840 -0.274 0.000 0.818 35 L CB 2.993 44.771 42.059 -0.468 0.000 1.298 35 L HN -0.061 8.053 8.230 -0.194 0.000 0.420 36 S N 1.289 116.836 115.700 -0.255 0.000 2.475 36 S HA 0.229 4.864 4.470 -0.131 -0.244 0.281 36 S C -0.597 173.909 174.600 -0.156 0.000 1.198 36 S CA -0.336 57.762 58.200 -0.170 0.000 1.063 36 S CB 0.761 63.891 63.200 -0.117 0.000 0.972 36 S HN 0.100 8.193 8.310 -0.228 0.081 0.486 37 Y N 7.421 127.605 120.300 -0.194 0.000 2.595 37 Y HA 0.221 5.005 4.550 -0.041 -0.259 0.347 37 Y C -1.495 174.396 175.900 -0.015 0.000 1.025 37 Y CA -1.576 56.486 58.100 -0.063 0.000 1.295 37 Y CB -0.136 38.343 38.460 0.031 0.000 1.147 37 Y HN -0.310 8.003 8.280 0.054 0.000 0.515 38 S N 9.099 124.558 115.700 -0.402 0.000 4.120 38 S HA 0.062 4.299 4.470 -0.389 0.000 0.196 38 S C -1.117 173.128 174.600 -0.592 0.000 1.447 38 S CA -0.138 57.805 58.200 -0.427 0.000 0.939 38 S CB -0.682 62.392 63.200 -0.210 0.000 1.496 38 S HN -0.012 8.183 8.310 -0.190 0.000 0.460 39 G N 0.146 108.256 108.800 -1.151 0.000 2.574 39 G HA2 0.293 4.053 3.960 -0.335 0.000 0.306 39 G HA3 0.293 3.848 3.960 -0.807 -0.078 0.306 39 G C -0.670 174.032 174.900 -0.331 0.000 1.334 39 G CA -0.730 43.947 45.100 -0.705 0.000 0.954 39 G HN -0.533 6.711 8.290 -1.662 0.049 0.500 40 S N 4.582 120.198 115.700 -0.140 0.000 2.743 40 S HA 0.081 4.514 4.470 -0.062 0.000 0.230 40 S C -0.369 174.236 174.600 0.009 0.000 0.950 40 S CA 0.956 59.122 58.200 -0.057 0.000 0.976 40 S CB -0.446 62.722 63.200 -0.052 0.000 0.779 40 S HN 0.420 8.656 8.310 -0.123 0.000 0.487 41 D N -1.553 118.884 120.400 0.062 0.000 2.349 41 D HA 0.045 4.709 4.640 0.041 0.000 0.214 41 D C 0.560 176.922 176.300 0.103 0.000 1.063 41 D CA 0.005 54.052 54.000 0.078 0.000 0.847 41 D CB 0.445 41.304 40.800 0.097 0.000 0.933 41 D HN -0.368 7.938 8.370 0.081 0.113 0.513 42 G N 1.944 110.837 108.800 0.155 0.000 2.545 42 G HA2 -0.311 3.738 3.960 0.148 0.000 0.216 42 G HA3 -0.311 3.702 3.960 0.087 0.000 0.216 42 G C -2.995 172.018 174.900 0.188 0.000 1.314 42 G CA -0.773 44.416 45.100 0.148 0.000 0.906 42 G HN -0.673 7.656 8.290 0.166 0.061 0.563 43 P HA 0.099 4.676 4.420 0.006 -0.154 0.274 43 P C -1.406 175.891 177.300 -0.005 0.000 1.231 43 P CA -0.743 62.379 63.100 0.037 0.000 0.790 43 P CB 0.662 32.390 31.700 0.047 0.000 0.951 44 c N -0.309 118.260 118.600 -0.051 0.000 3.253 44 c HA 0.030 4.564 4.570 -0.061 0.000 0.342 44 c C -1.824 172.236 174.090 -0.050 0.000 1.306 44 c CA -0.864 55.430 56.329 -0.060 0.000 1.207 44 c CB 4.268 46.748 42.510 -0.050 0.000 1.479 44 c HN -0.285 7.803 8.230 -0.081 0.093 0.469 45 K N 2.676 123.006 120.400 -0.117 0.000 2.338 45 K HA 0.223 4.633 4.320 0.150 0.000 0.290 45 K C -0.385 176.284 176.600 0.115 0.000 1.069 45 K CA -1.377 54.836 56.287 -0.123 0.000 0.941 45 K CB -1.157 30.912 32.500 -0.720 0.000 1.023 45 K HN 0.380 8.546 8.250 -0.140 0.000 0.477 46 I N 5.044 125.757 120.570 0.238 0.000 2.421 46 I HA -0.010 4.072 4.170 -0.147 0.000 0.291 46 I C -1.123 174.986 176.117 -0.013 0.000 1.089 46 I CA -2.048 59.210 61.300 -0.069 0.000 1.354 46 I CB -0.315 37.500 38.000 -0.309 0.000 1.413 46 I HN 0.548 8.938 8.210 0.457 0.095 0.513 47 P HA 0.075 4.534 4.420 0.064 0.000 0.263 47 P C -2.125 175.138 177.300 -0.062 0.000 1.601 47 P CA -0.258 62.837 63.100 -0.008 0.000 1.161 47 P CB -1.415 30.277 31.700 -0.013 0.000 1.730 48 I N 1.909 122.446 120.570 -0.056 0.000 2.785 48 I HA 0.769 5.112 4.170 -0.051 -0.203 0.302 48 I C -0.340 175.776 176.117 -0.002 0.000 1.069 48 I CA -2.098 59.170 61.300 -0.054 0.000 1.045 48 I CB 4.655 42.594 38.000 -0.102 0.000 1.236 48 I HN -0.515 7.681 8.210 -0.022 0.000 0.429 49 V N -0.942 118.987 119.914 0.025 0.000 2.709 49 V HA 0.549 4.686 4.120 0.028 0.000 0.308 49 V C -1.814 174.319 176.094 0.065 0.000 1.062 49 V CA -1.708 60.616 62.300 0.040 0.000 0.901 49 V CB 3.063 34.912 31.823 0.043 0.000 1.003 49 V HN 0.388 8.598 8.190 0.033 0.000 0.425 50 S N 5.468 121.205 115.700 0.061 0.000 2.594 50 S HA 0.306 4.844 4.470 0.114 0.000 0.322 50 S C -0.967 173.680 174.600 0.077 0.000 1.085 50 S CA -0.965 57.286 58.200 0.084 0.000 1.116 50 S CB -0.028 63.212 63.200 0.066 0.000 0.979 50 S HN 0.469 8.805 8.310 0.043 0.000 0.465 51 V N -2.217 117.763 119.914 0.109 0.000 3.040 51 V HA 0.446 4.674 4.120 0.055 -0.074 0.312 51 V C -1.679 174.481 176.094 0.110 0.000 1.115 51 V CA -3.036 59.317 62.300 0.088 0.000 0.998 51 V CB 3.528 35.404 31.823 0.088 0.000 1.042 51 V HN -0.059 8.219 8.190 0.146 0.000 0.433 52 A N 0.464 123.317 122.820 0.056 0.000 2.475 52 A HA -0.168 4.286 4.320 0.067 -0.094 0.239 52 A C 0.097 177.684 177.584 0.005 0.000 1.087 52 A CA 0.539 52.600 52.037 0.040 0.000 0.779 52 A CB 0.322 19.319 19.000 -0.006 0.000 1.036 52 A HN 0.382 8.550 8.150 0.030 0.000 0.506 53 S N 0.469 116.141 115.700 -0.047 0.000 2.515 53 S HA -0.171 3.990 4.470 -0.607 -0.055 0.285 53 S C 0.411 174.605 174.600 -0.676 0.000 1.265 53 S CA 1.973 59.905 58.200 -0.447 0.000 1.079 53 S CB -0.152 62.941 63.200 -0.179 0.000 0.877 53 S HN -0.165 8.211 8.310 0.023 -0.052 0.493 54 L N 2.736 123.304 121.223 -1.091 0.000 4.236 54 L HA -0.283 3.775 4.340 -0.470 0.000 0.399 54 L C -1.831 174.916 176.870 -0.206 0.000 1.146 54 L CA 0.880 55.407 54.840 -0.521 0.000 0.947 54 L CB -0.412 41.413 42.059 -0.390 0.000 2.149 54 L HN 0.509 7.580 8.230 -1.932 0.000 0.705 55 N N -0.595 118.034 118.700 -0.119 0.000 2.727 55 N HA 0.188 4.907 4.740 -0.034 0.000 0.252 55 N C -1.637 173.891 175.510 0.030 0.000 1.283 55 N CA -0.085 52.946 53.050 -0.031 0.000 0.782 55 N CB 1.147 39.616 38.487 -0.030 0.000 1.199 55 N HN -0.613 7.693 8.380 -0.123 0.000 0.520 56 D N 0.742 121.167 120.400 0.042 0.000 2.402 56 D HA 0.129 4.814 4.640 0.075 0.000 0.216 56 D C 0.533 176.855 176.300 0.037 0.000 1.128 56 D CA 0.989 55.026 54.000 0.061 0.000 0.833 56 D CB 0.567 41.415 40.800 0.080 0.000 0.971 56 D HN 0.246 8.632 8.370 0.026 0.000 0.503 57 M N -1.516 118.097 119.600 0.023 0.000 2.367 57 M HA 0.258 4.749 4.480 0.018 0.000 0.256 57 M C -1.268 175.039 176.300 0.013 0.000 1.091 57 M CA 1.128 56.438 55.300 0.016 0.000 1.049 57 M CB 0.830 33.435 32.600 0.009 0.000 1.406 57 M HN -0.351 7.878 8.290 0.017 0.072 0.498 58 T N -2.643 111.919 114.554 0.012 0.000 2.912 58 T HA 0.392 4.747 4.350 0.008 0.000 0.299 58 T C -2.472 172.235 174.700 0.011 0.000 1.052 58 T CA -3.501 58.604 62.100 0.008 0.000 0.996 58 T CB 1.083 69.951 68.868 0.001 0.000 1.070 58 T HN -0.739 7.509 8.240 0.014 0.000 0.465 59 P HA 0.052 4.482 4.420 0.018 0.000 0.276 59 P C -1.665 175.636 177.300 0.001 0.000 1.230 59 P CA -0.004 63.102 63.100 0.010 0.000 0.776 59 P CB 0.586 32.289 31.700 0.006 0.000 0.888 60 V N 0.815 120.731 119.914 0.003 0.000 3.219 60 V HA 0.247 4.353 4.120 -0.025 0.000 0.214 60 V C 0.779 176.863 176.094 -0.017 0.000 1.433 60 V CA 0.092 62.384 62.300 -0.013 0.000 1.301 60 V CB 1.597 33.415 31.823 -0.008 0.000 1.160 60 V HN -0.131 8.068 8.190 0.014 0.000 0.505 61 G N 0.646 109.451 108.800 0.007 0.000 2.420 61 G HA2 0.203 4.156 3.960 -0.011 0.000 0.284 61 G HA3 0.203 4.136 3.960 0.036 0.049 0.284 61 G C -1.530 173.373 174.900 0.006 0.000 1.177 61 G CA -0.430 44.676 45.100 0.010 0.000 0.841 61 G HN -0.029 8.196 8.290 0.024 0.079 0.527 62 R N -0.465 120.033 120.500 -0.004 0.000 2.808 62 R HA 0.204 4.539 4.340 -0.009 0.000 0.272 62 R C -1.595 174.699 176.300 -0.011 0.000 0.995 62 R CA -1.486 54.608 56.100 -0.011 0.000 0.917 62 R CB 4.162 34.450 30.300 -0.020 0.000 1.217 62 R HN -0.174 8.091 8.270 -0.008 0.000 0.471 63 L N 1.903 123.111 121.223 -0.025 0.000 2.268 63 L HA 0.094 4.565 4.340 -0.009 -0.136 0.289 63 L C 0.881 177.730 176.870 -0.035 0.000 1.064 63 L CA 0.106 54.929 54.840 -0.029 0.000 0.824 63 L CB -0.025 41.998 42.059 -0.059 0.000 1.202 63 L HN 0.392 8.601 8.230 -0.036 0.000 0.433 64 V N 3.403 123.305 119.914 -0.021 0.000 2.332 64 V HA -0.280 3.829 4.120 -0.018 0.000 0.248 64 V C 0.705 176.783 176.094 -0.027 0.000 1.055 64 V CA 2.765 65.053 62.300 -0.019 0.000 1.038 64 V CB 0.048 31.866 31.823 -0.008 0.000 0.651 64 V HN -0.403 7.770 8.190 -0.012 0.010 0.450 65 T N -0.112 114.424 114.554 -0.031 0.000 2.766 65 T HA -0.116 4.218 4.350 -0.028 0.000 0.295 65 T C -0.466 174.193 174.700 -0.067 0.000 1.024 65 T CA 0.417 62.494 62.100 -0.037 0.000 1.018 65 T CB 0.462 69.313 68.868 -0.028 0.000 1.002 65 T HN -0.775 7.446 8.240 -0.025 0.004 0.532 66 V N 0.415 120.288 119.914 -0.067 0.000 3.708 66 V HA -0.385 3.683 4.120 -0.085 0.000 0.296 66 V C -0.198 175.763 176.094 -0.221 0.000 1.174 66 V CA 1.192 63.430 62.300 -0.103 0.000 1.296 66 V CB 0.301 32.087 31.823 -0.062 0.000 1.086 66 V HN -0.105 8.059 8.190 -0.045 0.000 0.502 67 N N 0.760 119.245 118.700 -0.360 0.000 2.265 67 N HA -0.111 4.291 4.740 -0.564 0.000 0.231 67 N C -0.955 173.996 175.510 -0.932 0.000 1.266 67 N CA 0.270 52.834 53.050 -0.810 0.000 0.862 67 N CB -0.421 37.247 38.487 -1.365 0.000 1.100 67 N HN -0.045 8.186 8.380 -0.248 0.000 0.439 68 P HA 0.076 4.382 4.420 -0.190 0.000 0.235 68 P C -2.254 174.921 177.300 -0.209 0.000 1.765 68 P CA 0.230 63.091 63.100 -0.398 0.000 1.034 68 P CB -1.767 29.805 31.700 -0.214 0.000 1.984 69 F N 0.499 120.446 119.950 -0.005 0.000 2.477 69 F HA 0.270 4.966 4.527 -0.055 -0.203 0.335 69 F C 0.510 176.292 175.800 -0.030 0.000 1.130 69 F CA -3.684 54.301 58.000 -0.026 0.000 0.948 69 F CB 2.851 41.848 39.000 -0.004 0.000 1.154 69 F HN 0.318 8.409 8.300 -0.255 0.056 0.439 70 V N 6.655 126.627 119.914 0.096 0.000 1.935 70 V HA -0.104 4.032 4.120 0.026 0.000 0.262 70 V C -0.755 175.352 176.094 0.022 0.000 1.726 70 V CA -0.965 61.323 62.300 -0.020 0.000 1.656 70 V CB -2.646 28.981 31.823 -0.327 0.000 1.532 70 V HN 0.681 8.902 8.190 0.052 0.000 0.509 71 A N 6.608 129.482 122.820 0.091 0.000 3.077 71 A HA 0.168 4.533 4.320 0.075 0.000 0.255 71 A C -1.252 176.375 177.584 0.070 0.000 1.728 71 A CA 0.059 52.148 52.037 0.088 0.000 1.383 71 A CB -1.365 17.709 19.000 0.123 0.000 1.097 71 A HN 0.155 8.312 8.150 0.131 0.072 0.634 72 T N 0.434 115.026 114.554 0.063 0.000 2.864 72 T HA 0.185 4.568 4.350 0.054 0.000 0.299 72 T C -0.282 174.459 174.700 0.068 0.000 1.166 72 T CA -1.359 60.777 62.100 0.060 0.000 1.007 72 T CB 1.982 70.884 68.868 0.057 0.000 1.219 72 T HN -0.557 7.651 8.240 0.059 0.067 0.506 73 S N -0.092 115.642 115.700 0.057 0.000 2.524 73 S HA 0.069 4.577 4.470 0.064 0.000 0.216 73 S C 0.350 174.985 174.600 0.059 0.000 0.987 73 S CA 1.471 59.705 58.200 0.057 0.000 0.909 73 S CB 0.213 63.437 63.200 0.041 0.000 0.781 73 S HN 0.186 8.525 8.310 0.049 0.000 0.521 74 S N 0.650 116.385 115.700 0.058 0.000 2.749 74 S HA 0.125 4.623 4.470 0.048 0.000 0.246 74 S C -0.287 174.355 174.600 0.069 0.000 1.023 74 S CA -0.447 57.785 58.200 0.052 0.000 1.012 74 S CB 0.077 63.297 63.200 0.034 0.000 0.942 74 S HN -0.317 7.980 8.310 0.056 0.046 0.531 75 A N 0.119 123.003 122.820 0.106 0.000 2.276 75 A HA -0.076 4.298 4.320 0.090 0.000 0.212 75 A C -0.657 177.077 177.584 0.251 0.000 1.230 75 A CA 0.353 52.474 52.037 0.140 0.000 0.844 75 A CB -0.206 18.869 19.000 0.125 0.000 0.860 75 A HN -0.210 7.944 8.150 0.110 0.061 0.486 76 N N -3.804 115.002 118.700 0.177 0.000 2.362 76 N HA -0.006 5.002 4.740 0.115 -0.198 0.204 76 N C -0.098 175.418 175.510 0.010 0.000 1.166 76 N CA 0.181 53.285 53.050 0.090 0.000 0.831 76 N CB -0.541 37.959 38.487 0.022 0.000 1.008 76 N HN 0.172 8.518 8.380 0.123 0.108 0.472 77 S N -1.602 114.116 115.700 0.030 0.000 2.823 77 S HA 0.226 4.677 4.470 -0.031 0.000 0.316 77 S C -1.104 173.479 174.600 -0.029 0.000 1.116 77 S CA -1.663 56.530 58.200 -0.012 0.000 0.911 77 S CB 2.366 65.563 63.200 -0.005 0.000 1.276 77 S HN -0.809 7.426 8.310 0.065 0.113 0.565 78 K N 0.269 120.643 120.400 -0.044 0.000 2.062 78 K HA -0.088 4.284 4.320 -0.099 -0.111 0.251 78 K C -0.362 176.200 176.600 -0.063 0.000 1.113 78 K CA 0.157 56.404 56.287 -0.067 0.000 1.096 78 K CB -1.324 31.146 32.500 -0.050 0.000 1.099 78 K HN 0.113 8.342 8.250 -0.036 0.000 0.350 79 V N -0.132 119.731 119.914 -0.085 0.000 3.385 79 V HA -0.046 4.054 4.120 -0.033 0.000 0.301 79 V C -1.888 174.159 176.094 -0.077 0.000 1.082 79 V CA -1.391 60.870 62.300 -0.065 0.000 1.085 79 V CB 1.117 32.901 31.823 -0.066 0.000 1.152 79 V HN 0.240 8.353 8.190 -0.116 0.007 0.465 80 L N -0.161 121.033 121.223 -0.048 0.000 2.439 80 L HA 0.755 5.285 4.340 -0.052 -0.221 0.270 80 L C -0.989 175.869 176.870 -0.020 0.000 0.972 80 L CA -1.084 53.732 54.840 -0.039 0.000 0.836 80 L CB 2.351 44.392 42.059 -0.030 0.000 1.255 80 L HN -0.228 7.984 8.230 -0.031 0.000 0.404 81 V N 4.228 124.137 119.914 -0.009 0.000 3.166 81 V HA 0.523 4.645 4.120 0.003 0.000 0.317 81 V C -1.801 174.295 176.094 0.004 0.000 1.136 81 V CA -3.057 59.248 62.300 0.010 0.000 1.035 81 V CB 3.245 35.098 31.823 0.051 0.000 1.110 81 V HN 0.644 8.825 8.190 -0.015 0.000 0.450 82 E N -0.900 119.301 120.200 0.001 0.000 2.277 82 E HA 0.935 5.476 4.350 -0.008 -0.196 0.266 82 E C -0.851 175.750 176.600 0.001 0.000 0.901 82 E CA -2.090 54.308 56.400 -0.004 0.000 0.782 82 E CB 3.657 33.353 29.700 -0.008 0.000 1.228 82 E HN 0.113 8.472 8.360 -0.001 0.000 0.424 83 M N 0.931 120.532 119.600 0.001 0.000 2.421 83 M HA 0.489 5.202 4.480 0.003 -0.231 0.287 83 M C -2.189 174.112 176.300 0.001 0.000 1.183 83 M CA -0.916 54.387 55.300 0.006 0.000 0.916 83 M CB 5.340 37.953 32.600 0.022 0.000 1.701 83 M HN 0.835 9.014 8.290 -0.004 0.107 0.470 84 E N 2.515 122.712 120.200 -0.005 0.000 2.989 84 E HA 0.763 5.252 4.350 -0.001 -0.140 0.224 84 E C -1.856 174.719 176.600 -0.040 0.000 1.175 84 E CA -3.247 53.145 56.400 -0.013 0.000 1.300 84 E CB -0.634 29.057 29.700 -0.014 0.000 1.422 84 E HN 0.444 8.692 8.360 -0.007 0.108 0.439 85 P HA 0.140 4.532 4.420 -0.047 0.000 0.275 85 P C -1.774 175.438 177.300 -0.146 0.000 1.228 85 P CA -1.676 61.395 63.100 -0.048 0.000 0.786 85 P CB -0.144 31.563 31.700 0.011 0.000 0.927 86 P HA 0.023 3.938 4.420 -0.842 0.000 0.274 86 P C -0.845 176.238 177.300 -0.361 0.000 1.231 86 P CA -0.698 62.104 63.100 -0.496 0.000 0.790 86 P CB 0.528 32.026 31.700 -0.338 0.000 0.951 87 F N 0.365 120.321 119.950 0.010 0.000 2.623 87 F HA -0.115 4.406 4.527 -0.011 0.000 0.383 87 F C 0.726 176.525 175.800 -0.001 0.000 1.077 87 F CA 1.324 59.323 58.000 -0.002 0.000 1.268 87 F CB -0.701 38.297 39.000 -0.003 0.000 1.053 87 F HN 0.043 6.961 8.300 -2.305 0.000 0.571 88 G N 4.553 113.436 108.800 0.138 0.000 2.406 88 G HA2 -0.271 3.714 3.960 0.042 0.000 0.680 88 G HA3 -0.271 3.739 3.960 0.083 0.000 0.680 88 G C -1.709 173.235 174.900 0.073 0.000 1.338 88 G CA -0.791 44.354 45.100 0.075 0.000 0.941 88 G HN -0.255 8.115 8.290 0.134 0.000 0.633 89 D N -1.711 118.760 120.400 0.119 0.000 2.406 89 D HA 0.094 5.090 4.640 0.234 -0.216 0.234 89 D C 0.326 176.741 176.300 0.192 0.000 1.196 89 D CA -0.303 53.829 54.000 0.221 0.000 0.881 89 D CB 0.208 41.207 40.800 0.331 0.000 1.205 89 D HN 0.124 8.578 8.370 0.141 0.000 0.453 90 S N -2.393 113.478 115.700 0.286 0.000 2.548 90 S HA 0.160 4.748 4.470 0.187 -0.006 0.276 90 S C -1.284 173.599 174.600 0.472 0.000 1.129 90 S CA -0.619 57.745 58.200 0.274 0.000 0.931 90 S CB 2.997 66.324 63.200 0.211 0.000 1.068 90 S HN 0.015 8.545 8.310 0.366 0.000 0.480 91 Y N 3.692 124.065 120.300 0.122 0.000 2.504 91 Y HA 0.251 5.000 4.550 0.153 -0.107 0.339 91 Y C -0.567 175.402 175.900 0.114 0.000 0.974 91 Y CA -1.713 56.459 58.100 0.120 0.000 1.232 91 Y CB 0.134 38.639 38.460 0.074 0.000 1.108 91 Y HN 0.895 9.180 8.280 0.353 0.206 0.509 92 I N 5.335 126.022 120.570 0.194 0.000 2.392 92 I HA 0.454 4.901 4.170 0.154 -0.184 0.295 92 I C -1.330 174.847 176.117 0.100 0.000 0.985 92 I CA -1.040 60.356 61.300 0.160 0.000 1.221 92 I CB 2.068 40.196 38.000 0.213 0.000 1.366 92 I HN 0.559 8.871 8.210 0.170 0.000 0.467 93 V N 6.869 126.834 119.914 0.086 0.000 2.409 93 V HA 0.396 4.637 4.120 0.034 -0.101 0.290 93 V C -1.317 174.804 176.094 0.046 0.000 1.017 93 V CA -1.513 60.818 62.300 0.051 0.000 0.841 93 V CB 1.575 33.422 31.823 0.040 0.000 1.003 93 V HN 0.526 8.771 8.190 0.091 0.000 0.426 94 V N 8.755 128.706 119.914 0.062 0.000 2.270 94 V HA 0.131 4.205 4.120 -0.076 0.000 0.263 94 V C -1.205 174.867 176.094 -0.038 0.000 1.066 94 V CA -0.403 61.892 62.300 -0.009 0.000 0.857 94 V CB -0.459 31.425 31.823 0.102 0.000 1.099 94 V HN 0.134 8.378 8.190 0.090 0.000 0.476 95 G N 5.616 114.385 108.800 -0.051 0.000 2.660 95 G HA2 0.673 4.613 3.960 -0.034 0.000 0.290 95 G HA3 0.673 4.626 3.960 -0.012 0.000 0.290 95 G C -2.547 172.334 174.900 -0.033 0.000 1.432 95 G CA 0.092 45.173 45.100 -0.032 0.000 0.807 95 G HN -0.270 7.989 8.290 -0.052 0.000 0.485 96 M N -1.354 118.235 119.600 -0.019 0.000 2.391 96 M HA 0.406 4.877 4.480 -0.016 0.000 0.228 96 M C 0.182 176.480 176.300 -0.003 0.000 0.847 96 M CA -1.331 53.962 55.300 -0.013 0.000 1.605 96 M CB 1.029 33.623 32.600 -0.011 0.000 1.220 96 M HN -0.347 7.936 8.290 -0.012 0.000 0.822 97 G N -1.691 107.108 108.800 -0.002 0.000 2.394 97 G HA2 -0.284 3.678 3.960 0.003 0.000 0.215 97 G HA3 -0.284 3.676 3.960 0.001 0.000 0.215 97 G C 0.081 174.983 174.900 0.003 0.000 1.165 97 G CA 1.407 46.508 45.100 0.001 0.000 0.784 97 G HN 0.339 8.627 8.290 -0.004 0.000 0.535 98 D N -0.276 120.125 120.400 0.002 0.000 1.850 98 D HA -0.168 4.474 4.640 0.004 0.000 0.296 98 D C -0.525 175.778 176.300 0.005 0.000 1.035 98 D CA -0.098 53.904 54.000 0.004 0.000 0.860 98 D CB 0.304 41.106 40.800 0.004 0.000 1.144 98 D HN -0.388 7.982 8.370 0.001 0.000 0.423 99 K N 0.772 121.176 120.400 0.007 0.000 2.298 99 K HA 0.019 4.344 4.320 0.009 0.000 0.280 99 K C -1.613 174.991 176.600 0.007 0.000 1.032 99 K CA 0.247 56.539 56.287 0.009 0.000 0.958 99 K CB 0.479 32.985 32.500 0.011 0.000 0.978 99 K HN 0.031 8.285 8.250 0.007 0.000 0.472 100 Q N 1.028 120.832 119.800 0.008 0.000 2.416 100 Q HA 0.240 4.581 4.340 0.001 0.000 0.281 100 Q C -1.529 174.475 176.000 0.006 0.000 1.067 100 Q CA -1.252 54.554 55.803 0.004 0.000 0.809 100 Q CB 2.978 31.718 28.738 0.004 0.000 1.418 100 Q HN 0.021 8.297 8.270 0.009 0.000 0.411 101 I N 1.786 122.359 120.570 0.004 0.000 2.603 101 I HA 0.220 4.381 4.170 -0.015 0.000 0.300 101 I C -1.969 174.124 176.117 -0.039 0.000 1.017 101 I CA -0.986 60.304 61.300 -0.017 0.000 1.098 101 I CB 3.125 41.127 38.000 0.003 0.000 1.279 101 I HN 0.050 8.157 8.210 0.007 0.107 0.437 102 N N 2.915 121.574 118.700 -0.067 0.000 2.352 102 N HA 0.224 5.056 4.740 -0.033 -0.111 0.291 102 N C -1.633 173.897 175.510 0.034 0.000 1.040 102 N CA -1.142 51.880 53.050 -0.047 0.000 0.864 102 N CB 2.024 40.486 38.487 -0.042 0.000 1.440 102 N HN 0.104 8.450 8.380 -0.056 0.000 0.483 103 H N 2.044 120.977 119.070 -0.229 0.000 2.946 103 H HA 0.443 4.777 4.556 -0.370 0.000 0.365 103 H C -2.027 173.051 175.328 -0.415 0.000 1.197 103 H CA -1.132 54.679 56.048 -0.395 0.000 1.131 103 H CB 4.601 34.024 29.762 -0.565 0.000 1.849 103 H HN 0.935 9.207 8.280 -0.013 0.000 0.555 104 H N -3.508 115.187 119.070 -0.624 0.000 2.894 104 H HA 0.757 5.413 4.556 -0.114 -0.169 0.368 104 H C -1.545 173.452 175.328 -0.553 0.000 1.181 104 H CA -2.029 53.787 56.048 -0.387 0.000 1.146 104 H CB 3.511 33.078 29.762 -0.324 0.000 1.839 104 H HN 0.099 7.911 8.280 -0.781 0.000 0.557 105 W N -0.892 120.403 121.300 -0.007 0.000 3.097 105 W HA 0.214 4.726 4.660 -0.246 0.000 0.335 105 W C -1.726 174.871 176.519 0.130 0.000 1.114 105 W CA -0.787 56.517 57.345 -0.068 0.000 1.231 105 W CB 3.800 33.232 29.460 -0.047 0.000 1.388 105 W HN 0.154 8.548 8.180 0.357 0.000 0.485 106 H N 3.576 122.829 119.070 0.305 0.000 2.529 106 H HA 0.314 5.004 4.556 0.222 0.000 0.348 106 H C -0.369 175.071 175.328 0.186 0.000 1.079 106 H CA -0.558 55.627 56.048 0.228 0.000 1.198 106 H CB 1.918 31.797 29.762 0.195 0.000 1.521 106 H HN 0.268 8.822 8.280 0.458 0.000 0.514 107 K N 5.405 125.565 120.400 -0.400 0.000 2.391 107 K HA 0.173 4.466 4.320 -0.045 0.000 0.197 107 K C -1.179 175.240 176.600 -0.301 0.000 1.087 107 K CA 0.102 56.265 56.287 -0.207 0.000 1.012 107 K CB 0.760 33.199 32.500 -0.102 0.000 0.925 107 K HN 0.787 8.712 8.250 -0.542 0.000 0.547 108 A N -1.041 121.330 122.820 -0.748 0.000 2.571 108 A HA 0.000 4.373 4.320 0.088 0.000 0.296 108 A C -2.107 175.464 177.584 -0.022 0.000 1.005 108 A CA -0.073 51.846 52.037 -0.197 0.000 0.682 108 A CB 1.298 20.250 19.000 -0.081 0.000 1.292 108 A HN -0.932 6.322 8.150 -1.493 0.000 0.420 109 G N -1.157 107.834 108.800 0.319 0.000 5.233 109 G HA2 0.035 4.135 3.960 0.233 0.000 0.203 109 G HA3 0.035 4.254 3.960 0.431 0.000 0.203 109 G C -1.127 173.864 174.900 0.150 0.000 0.734 109 G CA 0.134 45.417 45.100 0.305 0.000 0.662 109 G HN -0.082 8.378 8.290 0.283 0.000 0.468 110 S N 0.022 115.785 115.700 0.104 0.000 2.707 110 S HA 0.626 5.132 4.470 0.060 0.000 0.276 110 S C 0.501 175.130 174.600 0.047 0.000 1.179 110 S CA -0.253 57.985 58.200 0.064 0.000 0.992 110 S CB 1.554 64.784 63.200 0.050 0.000 1.030 110 S HN -0.101 8.267 8.310 0.097 0.000 0.554 111 T N 0.000 114.574 114.554 0.033 0.000 3.816 111 T HA 0.000 4.367 4.350 0.029 0.000 0.228 111 T CA 0.000 62.115 62.100 0.026 0.000 1.349 111 T CB 0.000 68.881 68.868 0.022 0.000 0.612 111 T HN 0.000 8.258 8.240 0.030 0.000 0.658