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 1uc6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSVKPDP PENVVARPVP SNPRRLEVTW QTPSTWPDPE SFPLKFFLRY DATA SEQUENCE RPLILDQWQH VELSNGTAHT ITDAYAGKEY IIQVAAKDNE IGTWSDWSVA DATA SEQUENCE AHATPWTEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 P HA 0.153 4.587 4.420 0.023 0.000 0.258 2 P C -1.056 176.260 177.300 0.028 0.000 1.319 2 P CA 0.097 63.213 63.100 0.026 0.000 0.785 2 P CB 0.186 31.909 31.700 0.039 0.000 1.252 3 L N -2.377 118.855 121.223 0.016 0.000 3.521 3 L HA -0.379 3.960 4.340 -0.001 0.000 0.653 3 L C 0.926 177.812 176.870 0.027 0.000 1.077 3 L CA 0.607 55.454 54.840 0.013 0.000 1.144 3 L CB -2.286 39.782 42.059 0.015 0.000 1.447 3 L HN -0.071 8.003 8.230 0.010 0.162 0.811 4 G N 2.467 111.269 108.800 0.004 0.000 3.349 4 G HA2 -0.272 3.664 3.960 -0.039 0.000 0.202 4 G HA3 -0.272 3.755 3.960 0.112 0.000 0.202 4 G C 0.642 175.544 174.900 0.003 0.000 1.588 4 G CA 0.209 45.323 45.100 0.023 0.000 1.198 4 G HN 0.251 8.526 8.290 -0.026 0.000 0.588 5 S N 5.017 120.776 115.700 0.098 0.000 2.942 5 S HA 0.071 4.671 4.470 0.217 0.000 0.244 5 S C -0.078 174.589 174.600 0.110 0.000 1.011 5 S CA -1.074 57.212 58.200 0.144 0.000 1.102 5 S CB -0.991 62.292 63.200 0.139 0.000 0.812 5 S HN 0.078 8.447 8.310 0.098 0.000 0.486 6 V N -1.350 118.606 119.914 0.070 0.000 2.720 6 V HA -0.173 3.973 4.120 0.043 0.000 0.307 6 V C -0.184 175.975 176.094 0.108 0.000 1.071 6 V CA -0.120 62.221 62.300 0.068 0.000 1.199 6 V CB 0.093 31.936 31.823 0.033 0.000 0.900 6 V HN -0.719 7.340 8.190 0.009 0.136 0.494 7 K N 5.941 126.363 120.400 0.037 0.000 2.405 7 K HA -0.204 4.082 4.320 -0.057 0.000 0.273 7 K C -1.349 175.223 176.600 -0.048 0.000 1.116 7 K CA -0.419 55.854 56.287 -0.024 0.000 1.155 7 K CB -0.696 31.786 32.500 -0.030 0.000 0.858 7 K HN 0.187 8.454 8.250 0.027 0.000 0.477 8 P HA -0.016 4.270 4.420 -0.222 0.000 0.265 8 P C -1.207 175.960 177.300 -0.222 0.000 1.193 8 P CA -0.320 62.539 63.100 -0.402 0.000 0.765 8 P CB 0.589 31.706 31.700 -0.971 0.000 0.823 9 D N 1.796 122.138 120.400 -0.097 0.000 2.361 9 D HA -0.054 4.562 4.640 -0.039 0.000 0.239 9 D C -1.369 174.887 176.300 -0.074 0.000 1.200 9 D CA -1.155 52.818 54.000 -0.045 0.000 0.915 9 D CB 0.078 40.894 40.800 0.026 0.000 1.170 9 D HN 0.066 8.430 8.370 -0.011 0.000 0.444 10 P HA 0.030 4.425 4.420 -0.042 0.000 0.263 10 P C -2.140 175.165 177.300 0.009 0.000 1.195 10 P CA -0.733 62.354 63.100 -0.023 0.000 0.762 10 P CB -0.244 31.454 31.700 -0.003 0.000 0.799 11 P HA -0.218 4.299 4.420 0.163 0.000 0.264 11 P C -0.867 176.470 177.300 0.061 0.000 1.179 11 P CA 0.354 63.508 63.100 0.091 0.000 0.763 11 P CB 0.767 32.479 31.700 0.020 0.000 0.806 12 E N 1.198 121.456 120.200 0.096 0.000 2.281 12 E HA 0.072 4.463 4.350 0.068 0.000 0.257 12 E C -0.917 175.747 176.600 0.107 0.000 0.971 12 E CA -1.617 54.836 56.400 0.087 0.000 0.839 12 E CB 3.478 33.229 29.700 0.085 0.000 1.238 12 E HN -0.341 8.098 8.360 0.131 0.000 0.412 13 N N -2.400 116.353 118.700 0.087 0.000 2.708 13 N HA -0.311 4.471 4.740 0.069 0.000 0.249 13 N C -1.694 173.888 175.510 0.120 0.000 1.097 13 N CA 0.881 53.983 53.050 0.086 0.000 0.710 13 N CB -0.615 37.916 38.487 0.072 0.000 1.032 13 N HN 0.408 8.831 8.380 0.072 0.000 0.551 14 V N -1.221 118.769 119.914 0.128 0.000 2.352 14 V HA 0.029 4.495 4.120 0.273 -0.182 0.253 14 V C -0.089 176.087 176.094 0.136 0.000 1.083 14 V CA 0.231 62.632 62.300 0.168 0.000 0.993 14 V CB -1.507 30.377 31.823 0.102 0.000 1.111 14 V HN -0.105 8.117 8.190 0.098 0.027 0.490 15 V N 3.754 123.754 119.914 0.142 0.000 2.483 15 V HA 0.364 4.548 4.120 0.106 0.000 0.297 15 V C -1.720 174.445 176.094 0.119 0.000 1.027 15 V CA -2.141 60.224 62.300 0.109 0.000 0.855 15 V CB 1.841 33.707 31.823 0.072 0.000 0.995 15 V HN 0.720 9.007 8.190 0.161 0.000 0.424 16 A N 7.980 130.876 122.820 0.126 0.000 2.366 16 A HA 0.199 4.731 4.320 0.126 -0.136 0.322 16 A C -1.309 176.327 177.584 0.087 0.000 1.397 16 A CA -1.045 51.066 52.037 0.124 0.000 0.984 16 A CB 0.126 19.220 19.000 0.156 0.000 1.149 16 A HN 0.586 8.812 8.150 0.126 0.000 0.540 17 R N 4.313 124.847 120.500 0.057 0.000 2.368 17 R HA 0.444 4.813 4.340 0.049 0.000 0.302 17 R C -2.296 174.022 176.300 0.030 0.000 1.002 17 R CA -3.365 52.758 56.100 0.038 0.000 0.929 17 R CB 2.378 32.687 30.300 0.016 0.000 1.073 17 R HN -0.297 8.003 8.270 0.049 0.000 0.464 18 P HA 0.210 4.783 4.420 0.037 -0.131 0.293 18 P C -0.790 176.529 177.300 0.032 0.000 1.300 18 P CA -1.100 62.029 63.100 0.049 0.000 0.792 18 P CB 0.898 32.650 31.700 0.085 0.000 0.925 19 V N 4.336 124.262 119.914 0.020 0.000 2.470 19 V HA 0.050 4.140 4.120 -0.051 0.000 0.276 19 V C 0.493 176.559 176.094 -0.046 0.000 1.040 19 V CA -2.088 60.198 62.300 -0.024 0.000 1.008 19 V CB -0.630 31.174 31.823 -0.031 0.000 0.990 19 V HN -0.096 8.108 8.190 0.023 0.000 0.477 20 P HA 0.063 4.067 4.420 -0.693 0.000 0.233 20 P C -0.750 176.076 177.300 -0.790 0.000 1.167 20 P CA 1.671 64.435 63.100 -0.561 0.000 0.770 20 P CB 0.271 31.691 31.700 -0.467 0.000 0.837 21 S N -4.212 111.263 115.700 -0.376 0.000 2.548 21 S HA -0.031 4.180 4.470 -0.431 0.000 0.215 21 S C -0.445 174.108 174.600 -0.078 0.000 0.976 21 S CA 0.415 58.444 58.200 -0.286 0.000 0.908 21 S CB 0.334 63.432 63.200 -0.170 0.000 0.781 21 S HN -0.024 8.085 8.310 -0.238 0.059 0.519 22 N N 1.176 119.904 118.700 0.047 0.000 2.480 22 N HA 0.366 5.228 4.740 0.204 0.000 0.289 22 N C -2.315 173.391 175.510 0.327 0.000 1.073 22 N CA -1.980 51.176 53.050 0.176 0.000 0.885 22 N CB 2.532 41.057 38.487 0.064 0.000 1.421 22 N HN -0.680 7.525 8.380 -0.005 0.172 0.503 23 P HA 0.273 5.045 4.420 0.288 -0.179 0.258 23 P C -1.704 175.629 177.300 0.055 0.000 1.559 23 P CA 0.178 63.398 63.100 0.199 0.000 0.855 23 P CB -1.051 30.600 31.700 -0.082 0.000 1.594 24 R N -5.625 114.914 120.500 0.065 0.000 2.371 24 R HA 0.183 4.666 4.340 -0.017 -0.152 0.261 24 R C -1.742 174.536 176.300 -0.036 0.000 0.768 24 R CA -0.265 55.837 56.100 0.004 0.000 0.992 24 R CB 2.769 33.081 30.300 0.019 0.000 1.687 24 R HN -0.463 7.810 8.270 0.103 0.059 0.463 25 R N 1.117 121.613 120.500 -0.006 0.000 2.349 25 R HA 0.180 4.655 4.340 -0.077 -0.182 0.299 25 R C -1.725 174.549 176.300 -0.044 0.000 1.027 25 R CA -0.585 55.490 56.100 -0.041 0.000 0.958 25 R CB 1.818 32.102 30.300 -0.026 0.000 1.047 25 R HN -0.709 7.482 8.270 0.044 0.106 0.468 26 L N 5.683 126.860 121.223 -0.078 0.000 2.388 26 L HA 0.349 4.783 4.340 -0.018 -0.106 0.267 26 L C -1.671 175.179 176.870 -0.033 0.000 0.995 26 L CA -1.024 53.788 54.840 -0.047 0.000 0.864 26 L CB 2.456 44.478 42.059 -0.061 0.000 1.216 26 L HN 0.558 8.616 8.230 -0.110 0.106 0.430 27 E N 6.111 126.296 120.200 -0.025 0.000 1.795 27 E HA -0.089 4.223 4.350 -0.064 0.000 0.261 27 E C -0.803 175.802 176.600 0.008 0.000 1.238 27 E CA -0.191 56.188 56.400 -0.035 0.000 1.001 27 E CB -0.094 29.576 29.700 -0.049 0.000 1.065 27 E HN 0.530 8.879 8.360 -0.019 0.000 0.418 28 V N 8.806 128.758 119.914 0.064 0.000 2.352 28 V HA -0.028 4.199 4.120 0.178 0.000 0.253 28 V C -0.869 175.276 176.094 0.085 0.000 1.083 28 V CA -0.442 61.972 62.300 0.191 0.000 0.993 28 V CB -1.751 30.308 31.823 0.393 0.000 1.111 28 V HN 0.423 8.627 8.190 0.053 0.018 0.490 29 T N 6.077 120.645 114.554 0.023 0.000 2.902 29 T HA 0.723 4.899 4.350 -0.529 -0.144 0.283 29 T C -0.812 173.907 174.700 0.031 0.000 1.009 29 T CA -2.261 59.728 62.100 -0.185 0.000 1.051 29 T CB 1.775 70.553 68.868 -0.149 0.000 0.999 29 T HN 0.156 8.439 8.240 0.071 0.000 0.474 30 W N -0.624 120.603 121.300 -0.122 0.000 2.874 30 W HA 0.850 5.643 4.660 -0.097 -0.191 0.403 30 W C -3.161 173.252 176.519 -0.176 0.000 1.144 30 W CA -1.139 56.110 57.345 -0.159 0.000 1.175 30 W CB 1.542 30.853 29.460 -0.248 0.000 1.483 30 W HN 0.606 8.344 8.180 -0.737 0.000 0.591 31 Q N -2.584 117.346 119.800 0.216 0.000 2.590 31 Q HA 0.463 4.844 4.340 0.068 0.000 0.295 31 Q C -1.103 175.036 176.000 0.232 0.000 0.973 31 Q CA -2.246 53.641 55.803 0.141 0.000 0.768 31 Q CB 4.469 33.260 28.738 0.088 0.000 1.479 31 Q HN 0.365 8.811 8.270 0.293 0.000 0.419 32 T N 0.203 114.918 114.554 0.268 0.000 2.900 32 T HA 0.054 4.673 4.350 0.449 0.000 0.307 32 T C -1.249 173.587 174.700 0.225 0.000 1.065 32 T CA -1.114 61.178 62.100 0.320 0.000 1.105 32 T CB -0.544 68.531 68.868 0.344 0.000 0.979 32 T HN 0.098 8.474 8.240 0.226 0.000 0.544 33 P HA 0.054 4.546 4.420 0.120 0.000 0.269 33 P C 0.685 178.093 177.300 0.181 0.000 1.215 33 P CA -0.109 63.081 63.100 0.150 0.000 0.780 33 P CB 0.561 32.324 31.700 0.105 0.000 0.898 34 S N 0.770 116.546 115.700 0.127 0.000 2.419 34 S HA -0.279 4.257 4.470 0.110 0.000 0.233 34 S C 0.981 175.646 174.600 0.108 0.000 1.016 34 S CA 3.231 61.495 58.200 0.106 0.000 0.974 34 S CB 0.008 63.251 63.200 0.072 0.000 0.786 34 S HN 0.604 8.976 8.310 0.103 0.000 0.492 35 T N -1.593 113.037 114.554 0.126 0.000 3.023 35 T HA -0.115 4.272 4.350 0.062 0.000 0.266 35 T C 0.133 174.922 174.700 0.148 0.000 1.093 35 T CA 1.143 63.310 62.100 0.111 0.000 1.129 35 T CB 0.152 69.085 68.868 0.108 0.000 0.899 35 T HN -0.373 7.912 8.240 0.130 0.032 0.491 36 W N 5.037 126.315 121.300 -0.036 0.000 2.304 36 W HA 0.206 4.793 4.660 -0.122 0.000 0.313 36 W C -1.536 174.970 176.519 -0.021 0.000 1.323 36 W CA -1.674 55.637 57.345 -0.057 0.000 1.223 36 W CB 1.015 30.459 29.460 -0.027 0.000 1.237 36 W HN -0.630 7.600 8.180 0.352 0.161 0.535 37 P HA -0.037 4.340 4.420 -0.072 0.000 0.195 37 P C -1.194 176.076 177.300 -0.049 0.000 1.086 37 P CA 0.481 63.475 63.100 -0.176 0.000 0.798 37 P CB 0.632 32.183 31.700 -0.248 0.000 0.679 38 D N -1.525 118.855 120.400 -0.033 0.000 2.313 38 D HA 0.142 4.844 4.640 0.104 0.000 0.239 38 D C -0.300 176.138 176.300 0.231 0.000 1.142 38 D CA -2.867 51.194 54.000 0.101 0.000 0.847 38 D CB 1.054 41.908 40.800 0.090 0.000 1.082 38 D HN 0.073 8.394 8.370 -0.081 0.000 0.480 39 P HA -0.004 4.808 4.420 0.653 0.000 0.233 39 P C 0.047 177.518 177.300 0.285 0.000 1.167 39 P CA 1.023 64.370 63.100 0.412 0.000 0.770 39 P CB 1.010 32.909 31.700 0.332 0.000 0.837 40 E N -1.556 118.753 120.200 0.183 0.000 2.030 40 E HA -0.089 4.326 4.350 0.108 0.000 0.189 40 E C 1.942 178.577 176.600 0.057 0.000 0.974 40 E CA 1.703 58.166 56.400 0.105 0.000 0.807 40 E CB -0.100 29.636 29.700 0.061 0.000 0.771 40 E HN -0.742 7.812 8.360 0.166 -0.094 0.451 41 S N -1.172 114.530 115.700 0.004 0.000 2.419 41 S HA -0.235 4.132 4.470 -0.171 0.000 0.233 41 S C 0.292 174.687 174.600 -0.342 0.000 1.016 41 S CA 2.840 60.927 58.200 -0.187 0.000 0.974 41 S CB 0.788 63.831 63.200 -0.262 0.000 0.786 41 S HN -0.667 7.969 8.310 0.040 -0.302 0.492 42 F N 0.263 120.265 119.950 0.087 0.000 2.366 42 F HA 0.439 5.044 4.527 0.131 0.000 0.357 42 F C -2.361 173.598 175.800 0.266 0.000 1.107 42 F CA -3.036 55.080 58.000 0.194 0.000 1.208 42 F CB 0.766 39.898 39.000 0.221 0.000 1.464 42 F HN -0.737 7.686 8.300 0.261 0.034 0.501 43 P HA -0.065 4.437 4.420 0.136 0.000 0.258 43 P C -1.398 175.930 177.300 0.048 0.000 1.214 43 P CA -0.028 63.151 63.100 0.131 0.000 0.872 43 P CB -0.533 31.203 31.700 0.060 0.000 0.890 44 L N 5.263 126.462 121.223 -0.041 0.000 2.278 44 L HA 0.188 4.418 4.340 -0.442 -0.155 0.287 44 L C -0.447 176.072 176.870 -0.587 0.000 1.072 44 L CA -0.911 53.663 54.840 -0.444 0.000 0.819 44 L CB 1.235 42.840 42.059 -0.757 0.000 1.176 44 L HN -0.201 8.073 8.230 0.074 0.000 0.435 45 K N 6.586 126.592 120.400 -0.656 0.000 2.310 45 K HA -0.010 4.228 4.320 -0.430 -0.176 0.290 45 K C -0.860 175.062 176.600 -1.131 0.000 1.077 45 K CA -0.168 55.690 56.287 -0.715 0.000 0.922 45 K CB 0.479 32.576 32.500 -0.672 0.000 1.057 45 K HN 0.370 8.163 8.250 -0.602 0.097 0.479 46 F N 5.015 124.596 119.950 -0.615 0.000 2.411 46 F HA 0.110 4.411 4.527 -0.676 -0.180 0.350 46 F C -0.557 174.884 175.800 -0.597 0.000 1.114 46 F CA -1.224 56.416 58.000 -0.599 0.000 1.135 46 F CB 1.476 40.273 39.000 -0.338 0.000 1.120 46 F HN 0.055 8.241 8.300 -0.191 0.000 0.495 47 F N 3.032 122.990 119.950 0.014 0.000 2.334 47 F HA 0.507 5.287 4.527 0.114 -0.185 0.367 47 F C -0.452 175.425 175.800 0.129 0.000 1.115 47 F CA -1.702 56.382 58.000 0.139 0.000 1.116 47 F CB 0.454 39.639 39.000 0.309 0.000 1.230 47 F HN -0.099 8.071 8.300 -0.217 0.000 0.484 48 L N 5.216 126.559 121.223 0.201 0.000 2.309 48 L HA 0.742 5.284 4.340 0.031 -0.183 0.282 48 L C -1.909 175.054 176.870 0.155 0.000 1.036 48 L CA -1.310 53.587 54.840 0.096 0.000 0.806 48 L CB 3.554 45.632 42.059 0.031 0.000 1.220 48 L HN 0.696 9.045 8.230 0.198 0.000 0.429 49 R N 2.939 123.494 120.500 0.092 0.000 2.515 49 R HA 0.414 4.758 4.340 0.006 0.000 0.291 49 R C -2.599 173.910 176.300 0.348 0.000 1.046 49 R CA -1.485 54.649 56.100 0.057 0.000 0.914 49 R CB 2.174 32.279 30.300 -0.325 0.000 1.191 49 R HN 0.243 8.556 8.270 0.071 0.000 0.435 50 Y N 0.626 121.106 120.300 0.299 0.000 2.334 50 Y HA 0.490 5.384 4.550 0.278 -0.177 0.336 50 Y C -1.076 174.777 175.900 -0.078 0.000 0.960 50 Y CA -3.261 54.985 58.100 0.243 0.000 1.164 50 Y CB 1.429 40.123 38.460 0.391 0.000 1.155 50 Y HN 0.286 8.267 8.280 -0.499 0.000 0.478 51 R N 5.217 125.482 120.500 -0.392 0.000 2.437 51 R HA 0.690 4.742 4.340 -0.711 -0.139 0.310 51 R C -2.396 173.327 176.300 -0.962 0.000 0.955 51 R CA -3.913 51.677 56.100 -0.850 0.000 0.851 51 R CB 3.583 32.958 30.300 -1.541 0.000 1.161 51 R HN -0.351 7.786 8.270 -0.221 0.000 0.446 52 P HA -0.008 3.680 4.420 -1.220 0.000 0.269 52 P C -0.150 176.882 177.300 -0.447 0.000 1.215 52 P CA -0.059 62.515 63.100 -0.877 0.000 0.780 52 P CB 0.709 32.099 31.700 -0.516 0.000 0.898 53 L N 2.310 123.389 121.223 -0.240 0.000 2.645 53 L HA -0.052 4.164 4.340 -0.206 0.000 0.235 53 L C 0.234 177.036 176.870 -0.112 0.000 1.150 53 L CA 1.640 56.383 54.840 -0.162 0.000 0.911 53 L CB 0.255 42.253 42.059 -0.101 0.000 1.077 53 L HN 0.055 8.198 8.230 -0.146 0.000 0.438 54 I N -7.695 112.810 120.570 -0.108 0.000 4.526 54 I HA 0.194 4.328 4.170 -0.059 0.000 0.330 54 I C -0.943 175.118 176.117 -0.093 0.000 1.323 54 I CA -0.872 60.391 61.300 -0.062 0.000 1.218 54 I CB 1.139 39.147 38.000 0.013 0.000 1.233 54 I HN -0.570 7.438 8.210 -0.148 0.113 0.430 55 L N 0.866 121.989 121.223 -0.166 0.000 2.438 55 L HA 0.200 4.458 4.340 -0.137 0.000 0.270 55 L C -1.313 175.387 176.870 -0.283 0.000 0.972 55 L CA -0.316 54.413 54.840 -0.183 0.000 0.831 55 L CB 3.677 45.639 42.059 -0.161 0.000 1.273 55 L HN -0.952 7.032 8.230 -0.217 0.116 0.405 56 D N 4.705 124.955 120.400 -0.249 0.000 2.688 56 D HA -0.011 4.352 4.640 -0.461 0.000 0.228 56 D C -1.208 174.894 176.300 -0.330 0.000 1.116 56 D CA 0.205 54.008 54.000 -0.327 0.000 1.023 56 D CB -1.075 39.598 40.800 -0.212 0.000 1.100 56 D HN 0.384 8.646 8.370 -0.180 0.000 0.487 57 Q N 1.970 121.523 119.800 -0.412 0.000 2.456 57 Q HA 0.274 4.496 4.340 -0.198 0.000 0.252 57 Q C -1.248 174.542 176.000 -0.349 0.000 1.042 57 Q CA -1.556 54.067 55.803 -0.299 0.000 0.766 57 Q CB 1.681 30.282 28.738 -0.228 0.000 1.196 57 Q HN -0.360 7.556 8.270 -0.495 0.057 0.504 58 W N 6.479 127.650 121.300 -0.216 0.000 2.437 58 W HA 0.029 4.503 4.660 -0.309 0.000 0.312 58 W C -0.156 176.196 176.519 -0.277 0.000 1.242 58 W CA -0.659 56.520 57.345 -0.276 0.000 1.340 58 W CB 0.694 29.982 29.460 -0.286 0.000 1.327 58 W HN 0.513 8.670 8.180 -0.039 0.000 0.476 59 Q N 3.914 123.699 119.800 -0.025 0.000 2.407 59 Q HA 0.023 4.300 4.340 -0.106 0.000 0.214 59 Q C -1.554 174.441 176.000 -0.008 0.000 1.043 59 Q CA -0.489 55.208 55.803 -0.175 0.000 0.983 59 Q CB 1.998 30.309 28.738 -0.713 0.000 1.211 59 Q HN 0.122 8.378 8.270 -0.024 0.000 0.564 60 H N 0.474 119.499 119.070 -0.076 0.000 3.177 60 H HA 0.284 4.849 4.556 0.016 0.000 0.314 60 H C -1.019 174.370 175.328 0.102 0.000 1.059 60 H CA -0.603 55.461 56.048 0.026 0.000 1.515 60 H CB 0.452 30.246 29.762 0.052 0.000 1.672 60 H HN 0.125 8.441 8.280 0.061 0.000 0.514 61 V N 6.137 126.142 119.914 0.152 0.000 2.540 61 V HA 0.329 4.469 4.120 0.033 0.000 0.302 61 V C -1.710 174.428 176.094 0.074 0.000 1.035 61 V CA -1.029 61.315 62.300 0.073 0.000 0.873 61 V CB 2.457 34.337 31.823 0.096 0.000 0.992 61 V HN 0.651 9.005 8.190 0.273 0.000 0.428 62 E N 5.702 125.923 120.200 0.035 0.000 2.151 62 E HA 0.402 4.975 4.350 0.155 -0.129 0.275 62 E C -0.879 175.752 176.600 0.053 0.000 0.936 62 E CA -1.058 55.392 56.400 0.084 0.000 0.777 62 E CB 1.894 31.655 29.700 0.102 0.000 1.108 62 E HN 0.350 8.715 8.360 0.009 0.000 0.401 63 L N 7.295 128.540 121.223 0.036 0.000 2.356 63 L HA 0.365 4.778 4.340 0.122 0.000 0.264 63 L C 0.011 176.928 176.870 0.078 0.000 1.029 63 L CA -0.872 54.041 54.840 0.122 0.000 0.897 63 L CB -0.068 42.166 42.059 0.291 0.000 1.256 63 L HN 0.640 8.845 8.230 -0.042 0.000 0.444 64 S N 3.225 118.950 115.700 0.041 0.000 2.407 64 S HA -0.243 4.189 4.470 -0.063 0.000 0.235 64 S C -0.254 174.377 174.600 0.052 0.000 1.036 64 S CA 2.897 61.102 58.200 0.007 0.000 1.013 64 S CB 0.481 63.696 63.200 0.025 0.000 0.820 64 S HN 0.452 8.795 8.310 0.055 0.000 0.476 65 N N -2.576 116.198 118.700 0.122 0.000 2.498 65 N HA 0.062 4.931 4.740 0.214 0.000 0.272 65 N C -1.353 174.261 175.510 0.174 0.000 1.534 65 N CA -0.259 52.889 53.050 0.163 0.000 0.873 65 N CB 0.940 39.489 38.487 0.104 0.000 1.415 65 N HN -0.281 8.150 8.380 0.124 0.023 0.496 66 G N -0.696 108.245 108.800 0.235 0.000 2.356 66 G HA2 0.185 4.162 3.960 0.028 0.000 0.298 66 G HA3 0.185 4.252 3.960 0.178 0.000 0.298 66 G C -0.821 174.058 174.900 -0.035 0.000 1.145 66 G CA -0.455 44.719 45.100 0.124 0.000 0.850 66 G HN -0.865 7.501 8.290 0.305 0.107 0.487 67 T N -2.472 111.813 114.554 -0.449 0.000 3.016 67 T HA 0.067 3.399 4.350 -1.697 0.000 0.271 67 T C -1.336 172.542 174.700 -1.369 0.000 0.968 67 T CA 0.020 61.483 62.100 -1.062 0.000 0.891 67 T CB 1.390 69.958 68.868 -0.500 0.000 1.149 67 T HN 0.245 8.293 8.240 -0.320 0.000 0.524 68 A N 1.759 124.054 122.820 -0.875 0.000 2.984 68 A HA 0.384 4.378 4.320 -0.745 -0.121 0.320 68 A C -2.239 175.122 177.584 -0.371 0.000 1.142 68 A CA -0.572 51.095 52.037 -0.616 0.000 0.772 68 A CB 0.480 19.270 19.000 -0.350 0.000 1.195 68 A HN -0.539 7.252 8.150 -0.598 0.000 0.459 69 H N 4.708 123.495 119.070 -0.472 0.000 2.620 69 H HA 0.135 4.641 4.556 -0.083 0.000 0.313 69 H C -1.593 173.704 175.328 -0.051 0.000 1.075 69 H CA -0.368 55.618 56.048 -0.103 0.000 1.397 69 H CB 2.154 32.037 29.762 0.202 0.000 1.446 69 H HN 0.032 7.910 8.280 -0.670 0.000 0.493 70 T N 7.429 121.727 114.554 -0.427 0.000 2.821 70 T HA 0.257 4.653 4.350 -0.176 -0.152 0.307 70 T C -0.966 173.512 174.700 -0.370 0.000 1.034 70 T CA -0.734 61.190 62.100 -0.293 0.000 0.953 70 T CB 0.108 68.853 68.868 -0.206 0.000 0.968 70 T HN 0.249 8.141 8.240 -0.580 0.000 0.462 71 I N 4.349 124.767 120.570 -0.253 0.000 2.339 71 I HA 0.400 4.424 4.170 -0.243 0.000 0.290 71 I C -0.524 175.471 176.117 -0.203 0.000 0.994 71 I CA -0.879 60.267 61.300 -0.258 0.000 1.191 71 I CB 0.610 38.367 38.000 -0.406 0.000 1.343 71 I HN -0.083 8.023 8.210 -0.173 0.000 0.458 72 T N 5.324 119.795 114.554 -0.138 0.000 3.244 72 T HA 0.106 4.495 4.350 -0.092 -0.095 0.254 72 T C -0.516 174.142 174.700 -0.070 0.000 1.024 72 T CA 1.329 63.377 62.100 -0.087 0.000 0.920 72 T CB 0.013 68.855 68.868 -0.043 0.000 1.042 72 T HN 0.594 8.764 8.240 -0.118 0.000 0.572 73 D N -0.028 120.302 120.400 -0.118 0.000 2.368 73 D HA 0.013 4.661 4.640 0.013 0.000 0.218 73 D C -1.951 174.233 176.300 -0.193 0.000 1.112 73 D CA 0.449 54.423 54.000 -0.043 0.000 0.834 73 D CB -0.036 40.840 40.800 0.127 0.000 0.953 73 D HN -0.286 7.859 8.370 -0.199 0.105 0.505 74 A N -0.806 121.776 122.820 -0.398 0.000 2.309 74 A HA 0.161 3.335 4.320 -1.910 0.000 0.298 74 A C -1.611 175.713 177.584 -0.434 0.000 1.165 74 A CA -0.443 51.053 52.037 -0.903 0.000 0.821 74 A CB 1.359 19.934 19.000 -0.708 0.000 1.102 74 A HN -0.792 7.107 8.150 -0.287 0.078 0.500 75 Y N 2.086 122.000 120.300 -0.642 0.000 2.377 75 Y HA -0.067 4.403 4.550 -0.132 0.000 0.330 75 Y C 0.437 176.253 175.900 -0.141 0.000 1.108 75 Y CA -0.551 57.442 58.100 -0.178 0.000 1.308 75 Y CB 0.833 39.333 38.460 0.066 0.000 1.216 75 Y HN 0.358 7.933 8.280 -1.176 0.000 0.518 76 A N 4.599 127.420 122.820 0.002 0.000 2.016 76 A HA -0.096 4.316 4.320 -0.028 -0.109 0.217 76 A C -0.135 177.415 177.584 -0.057 0.000 1.162 76 A CA 1.639 53.644 52.037 -0.054 0.000 0.662 76 A CB 0.092 19.015 19.000 -0.128 0.000 0.812 76 A HN 0.223 8.354 8.150 -0.031 0.000 0.450 77 G N -3.110 105.646 108.800 -0.074 0.000 2.777 77 G HA2 0.021 3.937 3.960 -0.075 0.000 0.211 77 G HA3 0.021 3.912 3.960 -0.115 0.000 0.211 77 G C -0.681 174.228 174.900 0.015 0.000 1.149 77 G CA -0.159 44.901 45.100 -0.067 0.000 0.785 77 G HN 0.027 8.223 8.290 -0.114 0.026 0.536 78 K N -0.260 120.210 120.400 0.118 0.000 2.375 78 K HA 0.206 4.583 4.320 0.095 0.000 0.249 78 K C -1.116 175.616 176.600 0.219 0.000 0.942 78 K CA -1.790 54.603 56.287 0.176 0.000 0.806 78 K CB 2.288 34.961 32.500 0.288 0.000 1.227 78 K HN -0.575 7.618 8.250 0.156 0.150 0.430 79 E N 0.934 121.212 120.200 0.131 0.000 2.383 79 E HA 0.105 4.673 4.350 0.134 -0.138 0.264 79 E C -0.868 175.875 176.600 0.239 0.000 1.050 79 E CA 0.182 56.650 56.400 0.114 0.000 0.896 79 E CB 1.223 30.884 29.700 -0.065 0.000 0.982 79 E HN 0.259 8.658 8.360 0.066 0.000 0.424 80 Y N 1.116 121.421 120.300 0.009 0.000 2.331 80 Y HA 0.217 4.910 4.550 0.013 -0.135 0.334 80 Y C -0.759 175.224 175.900 0.139 0.000 0.960 80 Y CA -1.197 56.937 58.100 0.057 0.000 1.130 80 Y CB 2.876 41.393 38.460 0.096 0.000 1.164 80 Y HN 0.567 9.017 8.280 0.283 0.000 0.458 81 I N 6.255 126.917 120.570 0.154 0.000 2.269 81 I HA 0.363 5.004 4.170 0.511 -0.164 0.293 81 I C -1.473 174.853 176.117 0.348 0.000 1.106 81 I CA -1.247 60.245 61.300 0.320 0.000 1.248 81 I CB 0.773 38.939 38.000 0.277 0.000 1.444 81 I HN -0.017 8.140 8.210 -0.089 0.000 0.497 82 I N 9.215 129.998 120.570 0.355 0.000 2.281 82 I HA 0.403 5.101 4.170 0.434 -0.268 0.293 82 I C -1.392 174.855 176.117 0.216 0.000 1.085 82 I CA -1.374 60.134 61.300 0.347 0.000 1.257 82 I CB -0.792 37.410 38.000 0.337 0.000 1.430 82 I HN 0.583 8.998 8.210 0.343 0.000 0.489 83 Q N 8.023 127.916 119.800 0.154 0.000 2.267 83 Q HA 0.662 5.266 4.340 0.046 -0.236 0.255 83 Q C -0.888 175.104 176.000 -0.014 0.000 0.923 83 Q CA -1.026 54.779 55.803 0.005 0.000 0.925 83 Q CB 2.199 30.816 28.738 -0.202 0.000 1.195 83 Q HN 0.340 8.750 8.270 0.233 0.000 0.417 84 V N 6.119 126.031 119.914 -0.004 0.000 2.513 84 V HA 0.606 4.884 4.120 -0.051 -0.189 0.299 84 V C -1.809 174.337 176.094 0.086 0.000 1.035 84 V CA -1.824 60.437 62.300 -0.065 0.000 0.889 84 V CB 1.960 33.566 31.823 -0.362 0.000 0.988 84 V HN 0.572 8.765 8.190 0.005 0.000 0.440 85 A N 5.256 128.185 122.820 0.182 0.000 2.347 85 A HA 0.690 5.057 4.320 0.078 0.000 0.301 85 A C -1.699 175.817 177.584 -0.113 0.000 1.163 85 A CA -2.634 49.482 52.037 0.132 0.000 0.860 85 A CB 3.865 23.029 19.000 0.274 0.000 1.367 85 A HN 0.240 8.401 8.150 0.194 0.105 0.461 86 A N -3.095 119.563 122.820 -0.270 0.000 2.498 86 A HA 0.505 4.414 4.320 -0.873 -0.113 0.298 86 A C -2.160 175.078 177.584 -0.578 0.000 1.075 86 A CA -1.077 50.607 52.037 -0.588 0.000 0.714 86 A CB 3.212 21.879 19.000 -0.554 0.000 1.299 86 A HN 0.124 8.158 8.150 -0.193 0.000 0.407 87 K N -1.505 118.451 120.400 -0.740 0.000 2.685 87 K HA 0.151 4.356 4.320 -0.423 -0.139 0.290 87 K C -2.432 173.873 176.600 -0.492 0.000 1.018 87 K CA -0.503 55.450 56.287 -0.557 0.000 0.860 87 K CB 3.478 35.635 32.500 -0.571 0.000 1.498 87 K HN -0.009 7.680 8.250 -0.935 0.000 0.390 88 D N 0.251 120.493 120.400 -0.262 0.000 2.193 88 D HA 0.343 4.911 4.640 -0.119 0.000 0.244 88 D C -0.048 176.217 176.300 -0.059 0.000 1.064 88 D CA -0.992 52.951 54.000 -0.095 0.000 0.845 88 D CB 2.545 43.396 40.800 0.084 0.000 1.148 88 D HN 0.331 8.576 8.370 -0.208 0.000 0.464 89 N N 6.352 125.034 118.700 -0.029 0.000 2.166 89 N HA -0.281 4.439 4.740 -0.034 0.000 0.186 89 N C 1.054 176.583 175.510 0.032 0.000 1.019 89 N CA 2.892 55.936 53.050 -0.010 0.000 0.856 89 N CB 0.446 38.932 38.487 -0.001 0.000 0.993 89 N HN 0.294 8.668 8.380 -0.010 0.000 0.426 90 E N -1.123 119.114 120.200 0.061 0.000 1.998 90 E HA -0.104 4.274 4.350 0.047 0.000 0.195 90 E C 0.425 177.066 176.600 0.067 0.000 0.994 90 E CA 1.680 58.119 56.400 0.065 0.000 0.835 90 E CB 0.709 30.459 29.700 0.085 0.000 0.786 90 E HN 0.066 8.565 8.360 0.089 -0.086 0.467 91 I N -0.659 119.961 120.570 0.082 0.000 2.353 91 I HA 0.038 4.250 4.170 0.070 0.000 0.293 91 I C -0.432 175.727 176.117 0.070 0.000 0.992 91 I CA -0.697 60.648 61.300 0.076 0.000 1.268 91 I CB 0.968 39.015 38.000 0.080 0.000 1.387 91 I HN -0.476 8.069 8.210 0.108 -0.271 0.478 92 G N 6.335 115.189 108.800 0.089 0.000 2.563 92 G HA2 -0.064 3.951 3.960 0.092 0.000 0.295 92 G HA3 -0.064 4.009 3.960 0.187 0.000 0.295 92 G C -0.358 174.621 174.900 0.130 0.000 0.874 92 G CA 0.190 45.367 45.100 0.129 0.000 1.642 92 G HN 0.481 8.824 8.290 0.089 0.000 0.483 93 T N 6.125 120.713 114.554 0.057 0.000 3.368 93 T HA 0.103 4.503 4.350 0.083 0.000 0.321 93 T C -0.620 174.091 174.700 0.019 0.000 1.830 93 T CA -1.863 60.264 62.100 0.046 0.000 1.494 93 T CB -0.455 68.421 68.868 0.013 0.000 1.045 93 T HN -0.524 7.713 8.240 -0.006 0.000 0.729 94 W N 4.196 125.456 121.300 -0.066 0.000 2.385 94 W HA -0.278 4.359 4.660 -0.038 0.000 0.336 94 W C 0.136 176.553 176.519 -0.171 0.000 1.351 94 W CA 2.021 59.299 57.345 -0.112 0.000 1.295 94 W CB -0.229 29.120 29.460 -0.185 0.000 1.239 94 W HN -0.314 8.041 8.180 0.373 0.048 0.565 95 S N 6.310 121.983 115.700 -0.044 0.000 2.449 95 S HA 0.226 4.645 4.470 -0.084 0.000 0.310 95 S C -0.791 173.684 174.600 -0.209 0.000 1.096 95 S CA -1.215 56.915 58.200 -0.117 0.000 1.095 95 S CB 1.564 64.667 63.200 -0.162 0.000 1.007 95 S HN -0.155 8.077 8.310 -0.130 0.000 0.474 96 D N 6.057 126.323 120.400 -0.224 0.000 2.478 96 D HA -0.253 4.015 4.640 -0.620 0.000 0.234 96 D C -0.404 175.723 176.300 -0.289 0.000 1.154 96 D CA 0.024 53.806 54.000 -0.364 0.000 0.874 96 D CB 0.987 41.666 40.800 -0.201 0.000 1.198 96 D HN 0.340 8.618 8.370 -0.152 0.000 0.455 97 W N 2.862 124.134 121.300 -0.046 0.000 2.443 97 W HA -0.291 4.328 4.660 -0.067 0.000 0.335 97 W C -0.573 175.906 176.519 -0.068 0.000 1.382 97 W CA 0.267 57.560 57.345 -0.086 0.000 1.305 97 W CB -0.326 29.024 29.460 -0.184 0.000 1.283 97 W HN 0.365 7.949 8.180 -0.993 0.000 0.567 98 S N 2.447 118.234 115.700 0.146 0.000 3.026 98 S HA 0.151 4.658 4.470 0.061 0.000 0.169 98 S C 0.228 174.863 174.600 0.059 0.000 0.680 98 S CA -0.124 58.117 58.200 0.069 0.000 0.826 98 S CB 1.110 64.325 63.200 0.024 0.000 0.779 98 S HN -0.236 8.173 8.310 0.164 0.000 0.664 99 V N -0.867 119.069 119.914 0.036 0.000 2.509 99 V HA -0.085 4.044 4.120 0.015 0.000 0.297 99 V C -0.686 175.423 176.094 0.025 0.000 1.014 99 V CA 0.700 63.011 62.300 0.019 0.000 1.127 99 V CB 0.284 32.109 31.823 0.004 0.000 0.925 99 V HN -0.277 7.929 8.190 0.028 0.000 0.480 100 A N 6.635 129.460 122.820 0.007 0.000 2.786 100 A HA 0.203 4.557 4.320 0.056 0.000 0.346 100 A C -0.720 176.839 177.584 -0.043 0.000 1.265 100 A CA -1.579 50.462 52.037 0.007 0.000 0.858 100 A CB -0.473 18.524 19.000 -0.005 0.000 1.118 100 A HN 0.143 8.288 8.150 -0.009 0.000 0.482 101 A N 3.395 126.242 122.820 0.045 0.000 2.477 101 A HA 0.001 4.344 4.320 0.039 0.000 0.246 101 A C -1.351 176.345 177.584 0.186 0.000 1.078 101 A CA 0.108 52.196 52.037 0.085 0.000 0.770 101 A CB 1.182 20.260 19.000 0.130 0.000 1.011 101 A HN -0.461 7.731 8.150 0.068 0.000 0.494 102 H N 2.202 121.340 119.070 0.113 0.000 2.481 102 H HA 0.478 5.267 4.556 0.131 -0.154 0.333 102 H C -0.726 174.670 175.328 0.113 0.000 1.066 102 H CA -1.151 54.965 56.048 0.114 0.000 1.209 102 H CB 2.351 32.167 29.762 0.089 0.000 1.445 102 H HN 0.222 8.608 8.280 0.177 0.000 0.488 103 A N 4.369 127.331 122.820 0.237 0.000 2.588 103 A HA 0.411 4.815 4.320 0.140 0.000 0.290 103 A C -2.636 175.023 177.584 0.125 0.000 1.136 103 A CA -0.610 51.523 52.037 0.159 0.000 0.681 103 A CB 3.309 22.397 19.000 0.147 0.000 1.282 103 A HN 0.194 8.496 8.150 0.253 0.000 0.421 104 T N 0.233 114.839 114.554 0.087 0.000 3.548 104 T HA 0.532 4.916 4.350 0.057 0.000 0.329 104 T C -2.591 172.138 174.700 0.049 0.000 0.960 104 T CA -1.666 60.471 62.100 0.061 0.000 1.041 104 T CB 1.911 70.812 68.868 0.056 0.000 1.065 104 T HN 0.328 8.619 8.240 0.085 0.000 0.459 105 P HA -0.109 4.351 4.420 0.067 0.000 0.271 105 P C -0.565 176.805 177.300 0.116 0.000 1.233 105 P CA -0.484 62.647 63.100 0.052 0.000 0.795 105 P CB 0.775 32.476 31.700 0.001 0.000 0.936 106 W N 1.108 122.390 121.300 -0.030 0.000 2.703 106 W HA -0.252 4.397 4.660 -0.018 0.000 0.356 106 W C -0.653 175.851 176.519 -0.026 0.000 1.361 106 W CA 0.847 58.178 57.345 -0.025 0.000 1.322 106 W CB -0.513 28.931 29.460 -0.026 0.000 1.402 106 W HN 0.061 8.415 8.180 0.290 0.000 0.579 107 T N 10.203 124.616 114.554 -0.235 0.000 3.842 107 T HA -0.173 3.990 4.350 -0.311 0.000 0.267 107 T C -1.029 173.253 174.700 -0.696 0.000 1.173 107 T CA 0.308 62.192 62.100 -0.360 0.000 1.142 107 T CB -0.971 67.798 68.868 -0.165 0.000 1.191 107 T HN 0.130 8.363 8.240 -0.011 0.000 0.895 108 E N 5.644 125.195 120.200 -1.082 0.000 2.265 108 E HA -0.129 3.402 4.350 -1.364 0.000 0.272 108 E C -1.380 174.889 176.600 -0.550 0.000 1.067 108 E CA 0.327 55.999 56.400 -1.213 0.000 0.900 108 E CB 0.623 29.419 29.700 -1.507 0.000 1.017 108 E HN -0.280 7.484 8.360 -0.941 0.032 0.431 109 E N 0.000 119.982 120.200 -0.363 0.000 2.725 109 E HA 0.000 4.227 4.350 -0.205 0.000 0.291 109 E CA 0.000 56.277 56.400 -0.205 0.000 0.976 109 E CB 0.000 29.605 29.700 -0.158 0.000 0.812 109 E HN 0.000 8.150 8.360 -0.350 0.000 0.440