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 1u6b_1_A DATA FIRST_RESID 4 DATA SEQUENCE PETRPNHTIY INNLNEKIKK DELKKSLHAI FSRFGQILDI LVSRSLKMRG DATA SEQUENCE QAFVIFKEVS SATNALRSMQ GFPFYDKPMR IQYAKTDSDI IAKMK 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 4 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 4 P C 0.000 177.314 177.300 0.024 0.000 1.155 4 P CA 0.000 63.114 63.100 0.024 0.000 0.800 4 P CB 0.000 31.715 31.700 0.026 0.000 0.726 5 E N -0.340 119.885 120.200 0.042 0.000 2.375 5 E HA 0.657 5.007 4.350 -0.000 0.000 0.280 5 E C -0.691 175.974 176.600 0.108 0.000 0.972 5 E CA -0.753 55.688 56.400 0.070 0.000 0.782 5 E CB 1.765 31.512 29.700 0.078 0.000 1.229 5 E HN 0.125 8.485 8.360 -0.000 0.000 0.439 6 T N 0.113 114.782 114.554 0.191 0.000 2.747 6 T HA 0.567 4.916 4.350 -0.000 0.000 0.236 6 T C -0.227 174.579 174.700 0.177 0.000 1.046 6 T CA -1.056 61.149 62.100 0.176 0.000 1.054 6 T CB 0.136 69.114 68.868 0.182 0.000 2.287 6 T HN 0.342 8.582 8.240 -0.000 0.000 0.523 7 R N 1.591 122.145 120.500 0.090 0.000 2.561 7 R HA 0.493 4.833 4.340 -0.000 0.000 0.297 7 R C -3.058 172.999 176.300 -0.404 0.000 0.969 7 R CA -2.574 53.475 56.100 -0.084 0.000 0.879 7 R CB 0.569 30.835 30.300 -0.057 0.000 1.178 7 R HN 0.373 8.643 8.270 -0.000 0.000 0.445 8 P HA -0.109 4.311 4.420 -0.000 0.000 0.263 8 P C -0.323 176.602 177.300 -0.625 0.000 1.162 8 P CA 0.752 63.092 63.100 -1.266 0.000 0.758 8 P CB 0.440 31.796 31.700 -0.574 0.000 0.773 9 N N 1.506 119.926 118.700 -0.468 0.000 2.504 9 N HA 0.066 4.806 4.740 -0.000 0.000 0.268 9 N C 0.594 176.256 175.510 0.254 0.000 1.184 9 N CA -0.408 52.653 53.050 0.018 0.000 0.875 9 N CB 0.757 39.296 38.487 0.086 0.000 1.630 9 N HN 0.262 8.642 8.380 -0.000 0.000 0.486 10 H N 0.734 119.869 119.070 0.109 0.000 2.353 10 H HA -0.005 4.551 4.556 -0.000 0.000 0.298 10 H C 0.216 175.689 175.328 0.240 0.000 1.103 10 H CA 1.717 57.866 56.048 0.169 0.000 1.293 10 H CB 0.088 29.920 29.762 0.116 0.000 1.372 10 H HN 0.384 8.664 8.280 -0.000 0.000 0.501 11 T N 1.294 116.036 114.554 0.313 0.000 2.928 11 T HA 0.505 4.855 4.350 -0.000 0.000 0.284 11 T C 0.261 175.125 174.700 0.272 0.000 1.008 11 T CA -0.601 61.643 62.100 0.241 0.000 1.057 11 T CB 1.307 70.305 68.868 0.216 0.000 1.018 11 T HN 0.217 8.457 8.240 -0.000 0.000 0.493 12 I N -0.072 120.599 120.570 0.170 0.000 2.498 12 I HA 0.528 4.698 4.170 -0.000 0.000 0.290 12 I C -0.955 175.158 176.117 -0.006 0.000 1.032 12 I CA -1.470 59.890 61.300 0.100 0.000 1.073 12 I CB 1.377 39.379 38.000 0.003 0.000 1.251 12 I HN 0.564 8.774 8.210 -0.000 0.000 0.426 13 Y N 6.935 127.151 120.300 -0.139 0.000 2.452 13 Y HA 0.650 5.200 4.550 -0.000 0.000 0.348 13 Y C -0.761 174.956 175.900 -0.305 0.000 0.985 13 Y CA -0.309 57.574 58.100 -0.362 0.000 1.214 13 Y CB 0.621 38.931 38.460 -0.250 0.000 1.136 13 Y HN 0.533 8.813 8.280 -0.000 0.000 0.523 14 I N 8.373 128.479 120.570 -0.773 0.000 2.354 14 I HA 0.292 4.462 4.170 -0.000 0.000 0.292 14 I C -0.408 175.249 176.117 -0.766 0.000 0.989 14 I CA -0.542 60.402 61.300 -0.592 0.000 1.188 14 I CB 0.976 38.743 38.000 -0.389 0.000 1.342 14 I HN 0.725 8.935 8.210 -0.000 0.000 0.457 15 N N 4.895 123.269 118.700 -0.543 0.000 3.283 15 N HA 0.259 4.999 4.740 -0.000 0.000 0.338 15 N C -0.013 175.414 175.510 -0.139 0.000 1.517 15 N CA -0.831 51.992 53.050 -0.378 0.000 0.733 15 N CB 0.951 39.237 38.487 -0.334 0.000 1.797 15 N HN 0.695 9.075 8.380 -0.000 0.000 0.637 16 N N -1.136 117.524 118.700 -0.067 0.000 2.693 16 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 16 N C -0.860 174.662 175.510 0.020 0.000 1.119 16 N CA 0.032 53.076 53.050 -0.010 0.000 0.717 16 N CB -0.883 37.608 38.487 0.006 0.000 1.071 16 N HN 0.416 8.796 8.380 -0.000 0.000 0.555 17 L N 0.450 121.682 121.223 0.014 0.000 2.476 17 L HA 0.128 4.468 4.340 -0.000 0.000 0.255 17 L C 1.357 178.258 176.870 0.052 0.000 1.218 17 L CA -0.259 54.631 54.840 0.083 0.000 0.819 17 L CB 0.200 42.305 42.059 0.077 0.000 1.119 17 L HN 0.175 8.405 8.230 -0.000 0.000 0.485 18 N N 0.966 119.699 118.700 0.054 0.000 2.416 18 N HA -0.041 4.699 4.740 -0.000 0.000 0.265 18 N C 0.462 175.932 175.510 -0.066 0.000 1.195 18 N CA 0.169 53.201 53.050 -0.030 0.000 0.943 18 N CB 0.784 39.206 38.487 -0.108 0.000 1.115 18 N HN 0.602 8.982 8.380 -0.000 0.000 0.481 19 E N 2.638 122.812 120.200 -0.043 0.000 2.268 19 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 19 E C 0.919 177.485 176.600 -0.057 0.000 0.995 19 E CA 1.084 57.460 56.400 -0.040 0.000 0.836 19 E CB 0.358 30.045 29.700 -0.021 0.000 0.763 19 E HN 0.552 8.912 8.360 -0.000 0.000 0.491 20 K N 0.308 120.661 120.400 -0.078 0.000 2.103 20 K HA -0.006 4.314 4.320 -0.000 0.000 0.204 20 K C 0.584 177.118 176.600 -0.111 0.000 1.052 20 K CA 0.355 56.593 56.287 -0.082 0.000 0.945 20 K CB 0.056 32.509 32.500 -0.078 0.000 0.722 20 K HN -0.014 8.236 8.250 -0.000 0.000 0.443 21 I N 2.447 122.909 120.570 -0.179 0.000 2.710 21 I HA -0.118 4.052 4.170 -0.000 0.000 0.286 21 I C 0.386 176.432 176.117 -0.119 0.000 1.181 21 I CA 0.363 61.536 61.300 -0.212 0.000 1.430 21 I CB 0.466 38.219 38.000 -0.411 0.000 1.367 21 I HN 0.049 8.259 8.210 -0.000 0.000 0.577 22 K N 6.221 126.569 120.400 -0.087 0.000 2.276 22 K HA 0.030 4.350 4.320 -0.000 0.000 0.259 22 K C 1.034 177.617 176.600 -0.027 0.000 1.001 22 K CA -0.456 55.804 56.287 -0.045 0.000 0.927 22 K CB 0.622 33.103 32.500 -0.031 0.000 0.969 22 K HN 0.512 8.762 8.250 -0.000 0.000 0.490 23 K N 1.563 121.956 120.400 -0.011 0.000 2.001 23 K HA -0.258 4.062 4.320 -0.000 0.000 0.214 23 K C 1.297 177.906 176.600 0.014 0.000 1.050 23 K CA 2.312 58.601 56.287 0.004 0.000 0.934 23 K CB -0.130 32.374 32.500 0.007 0.000 0.718 23 K HN 0.523 8.773 8.250 -0.000 0.000 0.443 24 D N 0.120 120.527 120.400 0.012 0.000 2.219 24 D HA -0.115 4.525 4.640 -0.000 0.000 0.205 24 D C 1.804 178.123 176.300 0.032 0.000 0.970 24 D CA 0.804 54.816 54.000 0.019 0.000 0.851 24 D CB 0.194 41.002 40.800 0.013 0.000 0.943 24 D HN 0.311 8.681 8.370 -0.000 0.000 0.488 25 E N -0.558 119.657 120.200 0.025 0.000 2.076 25 E HA -0.120 4.230 4.350 -0.000 0.000 0.190 25 E C 1.923 178.566 176.600 0.071 0.000 0.979 25 E CA 0.261 56.683 56.400 0.037 0.000 0.807 25 E CB 0.010 29.712 29.700 0.004 0.000 0.761 25 E HN 0.196 8.556 8.360 -0.000 0.000 0.454 26 L N 1.713 122.971 121.223 0.057 0.000 2.131 26 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 26 L C 2.005 178.983 176.870 0.181 0.000 1.092 26 L CA 1.669 56.581 54.840 0.120 0.000 0.759 26 L CB -0.210 41.894 42.059 0.075 0.000 0.903 26 L HN -0.043 8.187 8.230 -0.000 0.000 0.435 27 K N -0.752 119.721 120.400 0.123 0.000 2.097 27 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 27 K C 2.092 178.796 176.600 0.173 0.000 1.049 27 K CA 1.374 57.734 56.287 0.122 0.000 0.933 27 K CB -0.055 32.484 32.500 0.065 0.000 0.717 27 K HN 0.321 8.571 8.250 -0.000 0.000 0.442 28 K N 0.250 120.749 120.400 0.165 0.000 2.057 28 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 28 K C 1.977 178.727 176.600 0.251 0.000 1.050 28 K CA 1.334 57.735 56.287 0.190 0.000 0.935 28 K CB 0.056 32.641 32.500 0.142 0.000 0.715 28 K HN -0.035 8.215 8.250 -0.000 0.000 0.439 29 S N 0.956 116.837 115.700 0.302 0.000 2.555 29 S HA 0.026 4.496 4.470 -0.000 0.000 0.230 29 S C 1.615 176.534 174.600 0.532 0.000 0.978 29 S CA 0.649 59.117 58.200 0.448 0.000 0.934 29 S CB 0.013 63.553 63.200 0.567 0.000 0.766 29 S HN 0.184 8.494 8.310 -0.000 0.000 0.533 30 L N -0.530 120.933 121.223 0.400 0.000 2.433 30 L HA 0.188 4.528 4.340 -0.000 0.000 0.200 30 L C 2.297 179.383 176.870 0.359 0.000 1.059 30 L CA 0.654 55.723 54.840 0.382 0.000 0.835 30 L CB -0.507 41.682 42.059 0.217 0.000 1.076 30 L HN 0.241 8.471 8.230 -0.000 0.000 0.481 31 H N 0.681 119.858 119.070 0.179 0.000 2.387 31 H HA -0.125 4.431 4.556 -0.000 0.000 0.299 31 H C 1.970 177.401 175.328 0.171 0.000 1.099 31 H CA 1.712 57.843 56.048 0.137 0.000 1.315 31 H CB 0.222 30.037 29.762 0.087 0.000 1.380 31 H HN 0.303 8.583 8.280 -0.000 0.000 0.513 32 A N 0.127 123.006 122.820 0.099 0.000 1.854 32 A HA -0.015 4.305 4.320 -0.000 0.000 0.214 32 A C 2.384 179.988 177.584 0.033 0.000 1.192 32 A CA 1.362 53.412 52.037 0.022 0.000 0.611 32 A CB -0.694 18.365 19.000 0.097 0.000 0.832 32 A HN 0.390 8.540 8.150 -0.000 0.000 0.442 33 I N -1.638 118.992 120.570 0.100 0.000 2.454 33 I HA -0.155 4.015 4.170 -0.000 0.000 0.254 33 I C 1.467 177.506 176.117 -0.131 0.000 1.156 33 I CA 1.170 62.449 61.300 -0.035 0.000 1.433 33 I CB -0.169 37.821 38.000 -0.015 0.000 1.082 33 I HN 0.327 8.537 8.210 -0.000 0.000 0.432 34 F N -1.033 118.993 119.950 0.126 0.000 2.695 34 F HA 0.052 4.579 4.527 -0.000 0.000 0.303 34 F C 2.473 178.546 175.800 0.454 0.000 1.091 34 F CA 0.448 58.649 58.000 0.335 0.000 1.300 34 F CB -0.233 38.927 39.000 0.268 0.000 1.071 34 F HN 0.025 8.325 8.300 -0.000 0.000 0.578 35 S N 0.840 116.714 115.700 0.289 0.000 2.489 35 S HA -0.161 4.309 4.470 -0.000 0.000 0.228 35 S C 1.746 176.388 174.600 0.070 0.000 0.995 35 S CA 0.180 58.480 58.200 0.167 0.000 0.934 35 S CB -0.560 62.595 63.200 -0.075 0.000 0.771 35 S HN 0.494 8.804 8.310 -0.000 0.000 0.522 36 R N -0.056 120.389 120.500 -0.092 0.000 2.386 36 R HA 0.279 4.619 4.340 -0.000 0.000 0.216 36 R C 0.186 176.085 176.300 -0.668 0.000 1.119 36 R CA 0.630 56.502 56.100 -0.381 0.000 1.158 36 R CB -1.071 28.928 30.300 -0.501 0.000 1.057 36 R HN 0.486 8.756 8.270 -0.000 0.000 0.489 37 F N -1.399 118.515 119.950 -0.060 0.000 2.784 37 F HA 0.516 5.043 4.527 -0.000 0.000 0.316 37 F C 1.172 176.911 175.800 -0.103 0.000 1.026 37 F CA 0.250 58.180 58.000 -0.117 0.000 1.188 37 F CB 1.192 40.064 39.000 -0.214 0.000 0.999 37 F HN 0.288 8.588 8.300 -0.000 0.000 0.605 38 G N -0.364 108.520 108.800 0.139 0.000 2.323 38 G HA2 0.152 4.112 3.960 -0.000 0.000 0.291 38 G HA3 0.152 4.112 3.960 -0.000 0.000 0.291 38 G C -1.825 173.180 174.900 0.176 0.000 1.278 38 G CA -0.934 44.228 45.100 0.104 0.000 0.860 38 G HN -0.117 8.173 8.290 -0.000 0.000 0.504 39 Q N -0.203 119.693 119.800 0.160 0.000 2.352 39 Q HA 0.450 4.790 4.340 -0.000 0.000 0.260 39 Q C -0.445 175.718 176.000 0.272 0.000 0.976 39 Q CA 0.204 56.114 55.803 0.178 0.000 0.881 39 Q CB 0.583 29.400 28.738 0.132 0.000 1.235 39 Q HN 0.397 8.667 8.270 -0.000 0.000 0.419 40 I N 4.563 125.272 120.570 0.232 0.000 2.474 40 I HA 0.166 4.336 4.170 -0.000 0.000 0.294 40 I C 0.417 176.617 176.117 0.139 0.000 1.005 40 I CA -0.475 60.934 61.300 0.181 0.000 1.113 40 I CB 1.616 39.720 38.000 0.173 0.000 1.289 40 I HN 0.667 8.877 8.210 -0.000 0.000 0.436 41 L N 3.329 124.585 121.223 0.054 0.000 2.511 41 L HA 0.239 4.579 4.340 -0.000 0.000 0.184 41 L C 0.191 177.062 176.870 0.002 0.000 1.382 41 L CA 0.233 55.097 54.840 0.039 0.000 3.034 41 L CB 0.099 42.183 42.059 0.043 0.000 2.913 41 L HN 0.557 8.787 8.230 -0.000 0.000 1.071 42 D N -1.365 119.022 120.400 -0.022 0.000 2.326 42 D HA 0.542 5.182 4.640 -0.000 0.000 0.251 42 D C -1.162 175.111 176.300 -0.046 0.000 1.023 42 D CA -0.339 53.640 54.000 -0.034 0.000 0.966 42 D CB 1.482 42.267 40.800 -0.025 0.000 1.156 42 D HN 0.080 8.450 8.370 -0.000 0.000 0.494 43 I N 2.277 122.828 120.570 -0.031 0.000 2.468 43 I HA 0.201 4.371 4.170 -0.000 0.000 0.285 43 I C -1.070 175.059 176.117 0.020 0.000 1.039 43 I CA -0.718 60.572 61.300 -0.017 0.000 1.074 43 I CB 1.597 39.585 38.000 -0.020 0.000 1.228 43 I HN 0.178 8.388 8.210 -0.000 0.000 0.436 44 L N 7.640 128.904 121.223 0.070 0.000 2.257 44 L HA 0.560 4.900 4.340 -0.000 0.000 0.290 44 L C -0.450 176.504 176.870 0.140 0.000 1.044 44 L CA -0.442 54.454 54.840 0.094 0.000 0.810 44 L CB 1.360 43.467 42.059 0.080 0.000 1.193 44 L HN 0.250 8.480 8.230 -0.000 0.000 0.425 45 V N 2.759 122.724 119.914 0.086 0.000 2.525 45 V HA 0.502 4.622 4.120 -0.000 0.000 0.299 45 V C 0.023 176.154 176.094 0.062 0.000 1.034 45 V CA -0.530 61.815 62.300 0.076 0.000 0.863 45 V CB 1.941 33.791 31.823 0.045 0.000 0.999 45 V HN 0.826 9.016 8.190 -0.000 0.000 0.423 46 S N 3.637 119.380 115.700 0.073 0.000 2.648 46 S HA 0.623 5.093 4.470 -0.000 0.000 0.305 46 S C 0.493 175.116 174.600 0.039 0.000 1.094 46 S CA -0.788 57.444 58.200 0.053 0.000 0.983 46 S CB 1.721 64.960 63.200 0.064 0.000 1.101 46 S HN 0.697 9.007 8.310 -0.000 0.000 0.514 47 R N 1.064 121.580 120.500 0.027 0.000 2.437 47 R HA 0.176 4.516 4.340 -0.000 0.000 0.257 47 R C 0.536 176.848 176.300 0.019 0.000 0.927 47 R CA 0.018 56.128 56.100 0.017 0.000 1.078 47 R CB -0.179 30.125 30.300 0.007 0.000 1.161 47 R HN 0.732 9.002 8.270 -0.000 0.000 0.529 48 S N 0.874 116.590 115.700 0.027 0.000 2.566 48 S HA -0.043 4.427 4.470 -0.000 0.000 0.280 48 S C 1.434 176.051 174.600 0.028 0.000 1.343 48 S CA -0.507 57.709 58.200 0.026 0.000 1.036 48 S CB 0.958 64.177 63.200 0.031 0.000 0.866 48 S HN 0.182 8.492 8.310 -0.000 0.000 0.526 49 L N 0.737 121.974 121.223 0.023 0.000 2.137 49 L HA -0.113 4.227 4.340 -0.000 0.000 0.213 49 L C 2.231 179.121 176.870 0.033 0.000 1.085 49 L CA 2.026 56.880 54.840 0.023 0.000 0.760 49 L CB -0.747 41.324 42.059 0.019 0.000 0.893 49 L HN 0.845 9.075 8.230 -0.000 0.000 0.434 50 K N -1.850 118.575 120.400 0.041 0.000 2.128 50 K HA 0.098 4.418 4.320 -0.000 0.000 0.202 50 K C 1.572 178.219 176.600 0.078 0.000 1.050 50 K CA 1.010 57.331 56.287 0.057 0.000 0.966 50 K CB 0.063 32.597 32.500 0.056 0.000 0.759 50 K HN 0.170 8.420 8.250 -0.000 0.000 0.454 51 M N 1.547 121.193 119.600 0.078 0.000 2.371 51 M HA 0.115 4.595 4.480 -0.000 0.000 0.246 51 M C -0.366 175.973 176.300 0.064 0.000 1.103 51 M CA 0.094 55.455 55.300 0.102 0.000 1.010 51 M CB -0.026 32.648 32.600 0.123 0.000 1.457 51 M HN 0.013 8.303 8.290 -0.000 0.000 0.486 52 R N -0.017 120.508 120.500 0.040 0.000 2.490 52 R HA 0.458 4.798 4.340 -0.000 0.000 0.280 52 R C 0.810 177.112 176.300 0.003 0.000 1.077 52 R CA 0.755 56.865 56.100 0.017 0.000 1.065 52 R CB -0.017 30.290 30.300 0.011 0.000 1.003 52 R HN 0.307 8.577 8.270 -0.000 0.000 0.470 53 G N 1.294 110.085 108.800 -0.014 0.000 2.153 53 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.252 53 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.252 53 G C -0.416 174.434 174.900 -0.084 0.000 0.994 53 G CA 0.465 45.547 45.100 -0.030 0.000 0.698 53 G HN 0.663 8.953 8.290 -0.000 0.000 0.521 54 Q N -0.966 118.773 119.800 -0.102 0.000 2.359 54 Q HA 0.777 5.117 4.340 -0.000 0.000 0.274 54 Q C -0.320 175.550 176.000 -0.215 0.000 1.074 54 Q CA -0.052 55.603 55.803 -0.248 0.000 0.810 54 Q CB 2.494 31.121 28.738 -0.185 0.000 1.342 54 Q HN 1.141 9.411 8.270 -0.000 0.000 0.427 55 A N 1.735 124.319 122.820 -0.394 0.000 2.520 55 A HA 0.775 5.095 4.320 -0.000 0.000 0.298 55 A C -1.834 175.497 177.584 -0.421 0.000 1.051 55 A CA -0.552 51.338 52.037 -0.245 0.000 0.690 55 A CB 0.910 19.828 19.000 -0.137 0.000 1.281 55 A HN 0.571 8.721 8.150 -0.000 0.000 0.402 56 F N 1.533 121.424 119.950 -0.100 0.000 2.411 56 F HA 0.530 5.057 4.527 -0.000 0.000 0.352 56 F C 0.118 175.820 175.800 -0.162 0.000 1.123 56 F CA -0.564 57.382 58.000 -0.089 0.000 1.044 56 F CB 2.147 41.139 39.000 -0.013 0.000 1.135 56 F HN 0.262 8.562 8.300 -0.000 0.000 0.461 57 V N 5.579 125.414 119.914 -0.132 0.000 2.357 57 V HA 0.394 4.514 4.120 -0.000 0.000 0.284 57 V C 0.039 175.910 176.094 -0.372 0.000 1.018 57 V CA -0.743 61.352 62.300 -0.342 0.000 0.841 57 V CB 1.319 32.745 31.823 -0.662 0.000 0.991 57 V HN 0.506 8.696 8.190 -0.000 0.000 0.437 58 I N 5.430 125.821 120.570 -0.299 0.000 2.331 58 I HA 0.457 4.627 4.170 -0.000 0.000 0.292 58 I C -0.463 175.472 176.117 -0.302 0.000 0.998 58 I CA -0.013 61.180 61.300 -0.178 0.000 1.267 58 I CB 0.758 38.745 38.000 -0.022 0.000 1.386 58 I HN 0.352 8.562 8.210 -0.000 0.000 0.476 59 F N 4.225 124.190 119.950 0.025 0.000 2.440 59 F HA 0.364 4.891 4.527 -0.000 0.000 0.328 59 F C 1.427 177.208 175.800 -0.031 0.000 1.070 59 F CA -0.768 57.222 58.000 -0.017 0.000 1.011 59 F CB 1.250 40.202 39.000 -0.080 0.000 1.226 59 F HN 0.401 8.701 8.300 -0.000 0.000 0.491 60 K N 0.127 120.650 120.400 0.205 0.000 2.097 60 K HA -0.012 4.308 4.320 -0.000 0.000 0.205 60 K C -0.152 176.466 176.600 0.031 0.000 1.050 60 K CA 1.511 57.888 56.287 0.149 0.000 0.938 60 K CB 0.185 32.766 32.500 0.136 0.000 0.718 60 K HN 0.696 8.946 8.250 -0.000 0.000 0.442 61 E N -1.609 118.483 120.200 -0.181 0.000 2.429 61 E HA 0.106 4.456 4.350 -0.000 0.000 0.276 61 E C 0.548 176.883 176.600 -0.442 0.000 0.953 61 E CA -0.506 55.691 56.400 -0.339 0.000 0.787 61 E CB 2.157 31.827 29.700 -0.050 0.000 1.307 61 E HN -0.180 8.180 8.360 -0.000 0.000 0.458 62 V N 0.573 120.311 119.914 -0.292 0.000 2.490 62 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 62 V C 2.140 178.172 176.094 -0.103 0.000 1.061 62 V CA 2.195 64.428 62.300 -0.113 0.000 1.064 62 V CB -1.031 30.807 31.823 0.024 0.000 0.670 62 V HN 0.755 8.945 8.190 -0.000 0.000 0.461 63 S N 1.006 116.650 115.700 -0.095 0.000 2.370 63 S HA -0.219 4.251 4.470 -0.000 0.000 0.226 63 S C 1.978 176.485 174.600 -0.154 0.000 1.033 63 S CA 1.762 59.913 58.200 -0.082 0.000 1.011 63 S CB -0.732 62.443 63.200 -0.042 0.000 0.852 63 S HN 0.582 8.892 8.310 -0.000 0.000 0.457 64 S N 2.090 117.641 115.700 -0.248 0.000 2.428 64 S HA 0.303 4.773 4.470 -0.000 0.000 0.230 64 S C 2.119 176.101 174.600 -1.030 0.000 1.014 64 S CA 0.699 58.615 58.200 -0.473 0.000 0.957 64 S CB -0.480 62.484 63.200 -0.392 0.000 0.784 64 S HN 0.766 9.076 8.310 -0.000 0.000 0.499 65 A N 1.757 124.139 122.820 -0.729 0.000 1.887 65 A HA 0.043 4.363 4.320 -0.000 0.000 0.212 65 A C 2.294 179.702 177.584 -0.294 0.000 1.198 65 A CA 1.393 53.107 52.037 -0.538 0.000 0.628 65 A CB -1.242 17.754 19.000 -0.006 0.000 0.847 65 A HN 0.425 8.575 8.150 -0.000 0.000 0.449 66 T N 0.937 115.417 114.554 -0.123 0.000 2.684 66 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 66 T C 1.947 176.566 174.700 -0.137 0.000 1.036 66 T CA 1.690 63.772 62.100 -0.030 0.000 1.148 66 T CB -0.454 68.440 68.868 0.042 0.000 0.863 66 T HN 0.518 8.758 8.240 -0.000 0.000 0.436 67 N N 1.448 120.043 118.700 -0.176 0.000 2.120 67 N HA -0.017 4.723 4.740 -0.000 0.000 0.188 67 N C 1.954 177.229 175.510 -0.393 0.000 1.024 67 N CA 1.479 54.447 53.050 -0.137 0.000 0.852 67 N CB -0.585 37.938 38.487 0.061 0.000 1.003 67 N HN 0.394 8.774 8.380 -0.000 0.000 0.424 68 A N 0.924 123.219 122.820 -0.875 0.000 1.851 68 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 68 A C 2.260 179.575 177.584 -0.447 0.000 1.195 68 A CA 1.616 52.957 52.037 -1.160 0.000 0.622 68 A CB -1.238 17.224 19.000 -0.897 0.000 0.831 68 A HN 0.395 8.545 8.150 -0.000 0.000 0.444 69 L N -0.504 120.529 121.223 -0.316 0.000 2.089 69 L HA -0.238 4.102 4.340 -0.000 0.000 0.213 69 L C 2.469 179.243 176.870 -0.159 0.000 1.079 69 L CA 2.311 57.010 54.840 -0.236 0.000 0.758 69 L CB -0.322 41.510 42.059 -0.379 0.000 0.891 69 L HN 0.385 8.615 8.230 -0.000 0.000 0.433 70 R N -1.864 118.551 120.500 -0.143 0.000 2.064 70 R HA 0.008 4.348 4.340 -0.000 0.000 0.221 70 R C 2.402 178.676 176.300 -0.042 0.000 1.136 70 R CA 1.120 57.177 56.100 -0.072 0.000 0.980 70 R CB -0.536 29.737 30.300 -0.045 0.000 0.876 70 R HN 0.320 8.590 8.270 -0.000 0.000 0.437 71 S N -0.224 115.453 115.700 -0.037 0.000 2.515 71 S HA 0.015 4.485 4.470 -0.000 0.000 0.231 71 S C 1.302 175.892 174.600 -0.017 0.000 0.987 71 S CA 0.849 59.066 58.200 0.027 0.000 0.936 71 S CB 0.204 63.520 63.200 0.193 0.000 0.766 71 S HN 0.131 8.441 8.310 -0.000 0.000 0.528 72 M N 0.222 119.780 119.600 -0.070 0.000 2.292 72 M HA 0.359 4.839 4.480 -0.000 0.000 0.286 72 M C 0.339 176.671 176.300 0.052 0.000 1.002 72 M CA 0.006 55.260 55.300 -0.077 0.000 1.029 72 M CB -0.712 31.788 32.600 -0.166 0.000 1.537 72 M HN 0.158 8.448 8.290 -0.000 0.000 0.543 73 Q N 1.275 121.089 119.800 0.025 0.000 2.255 73 Q HA 0.381 4.721 4.340 -0.000 0.000 0.280 73 Q C 1.222 177.266 176.000 0.074 0.000 1.068 73 Q CA 1.813 57.638 55.803 0.036 0.000 0.911 73 Q CB 0.124 28.862 28.738 -0.001 0.000 1.157 73 Q HN 0.658 8.928 8.270 -0.000 0.000 0.380 74 G N 3.699 112.548 108.800 0.083 0.000 2.234 74 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 74 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 74 G C -0.061 174.906 174.900 0.112 0.000 0.987 74 G CA 0.003 45.150 45.100 0.079 0.000 0.625 74 G HN 0.729 9.019 8.290 -0.000 0.000 0.532 75 F N 4.074 124.025 119.950 0.002 0.000 2.514 75 F HA 0.430 4.957 4.527 -0.000 0.000 0.399 75 F C -1.616 174.219 175.800 0.059 0.000 1.011 75 F CA -1.811 56.192 58.000 0.004 0.000 1.109 75 F CB 0.350 39.320 39.000 -0.050 0.000 0.980 75 F HN 0.005 8.305 8.300 -0.000 0.000 0.538 76 P HA -0.037 4.383 4.420 -0.000 0.000 0.263 76 P C -0.982 176.044 177.300 -0.456 0.000 1.247 76 P CA 0.398 63.294 63.100 -0.341 0.000 0.876 76 P CB -0.243 31.306 31.700 -0.252 0.000 0.928 77 F N 4.667 124.389 119.950 -0.381 0.000 2.388 77 F HA 0.296 4.823 4.527 -0.000 0.000 0.358 77 F C 0.204 175.988 175.800 -0.026 0.000 1.122 77 F CA -1.076 56.774 58.000 -0.250 0.000 1.056 77 F CB 0.060 39.074 39.000 0.023 0.000 1.155 77 F HN 0.298 8.598 8.300 -0.000 0.000 0.461 78 Y N 3.965 124.069 120.300 -0.326 0.000 3.037 78 Y HA -0.302 4.248 4.550 -0.000 0.000 0.204 78 Y C 0.668 176.493 175.900 -0.126 0.000 1.275 78 Y CA 0.838 58.791 58.100 -0.245 0.000 1.066 78 Y CB -2.155 36.144 38.460 -0.269 0.000 1.305 78 Y HN 0.721 9.001 8.280 -0.000 0.000 0.499 79 D N -1.999 118.378 120.400 -0.038 0.000 2.945 79 D HA -0.213 4.427 4.640 -0.000 0.000 0.225 79 D C -0.088 176.214 176.300 0.003 0.000 1.158 79 D CA 1.532 55.517 54.000 -0.024 0.000 0.805 79 D CB -0.510 40.285 40.800 -0.010 0.000 1.098 79 D HN 0.601 8.971 8.370 -0.000 0.000 0.426 80 K N -0.410 120.005 120.400 0.024 0.000 2.468 80 K HA 0.407 4.727 4.320 -0.000 0.000 0.252 80 K C -2.843 173.783 176.600 0.042 0.000 0.932 80 K CA -2.050 54.264 56.287 0.044 0.000 0.794 80 K CB 2.368 34.916 32.500 0.079 0.000 1.241 80 K HN -0.251 7.999 8.250 -0.000 0.000 0.428 81 P HA 0.029 4.449 4.420 -0.000 0.000 0.256 81 P C -0.286 177.042 177.300 0.046 0.000 1.688 81 P CA -0.114 63.002 63.100 0.027 0.000 1.162 81 P CB 0.038 31.750 31.700 0.020 0.000 1.870 82 M N 3.968 123.612 119.600 0.073 0.000 2.620 82 M HA -0.054 4.426 4.480 -0.000 0.000 0.378 82 M C -0.166 176.161 176.300 0.045 0.000 1.764 82 M CA 0.815 56.162 55.300 0.079 0.000 1.103 82 M CB -0.106 32.566 32.600 0.120 0.000 2.145 82 M HN 0.165 8.455 8.290 -0.000 0.000 0.473 83 R N 6.003 126.507 120.500 0.006 0.000 2.254 83 R HA 0.579 4.919 4.340 -0.000 0.000 0.318 83 R C -0.998 175.273 176.300 -0.048 0.000 1.031 83 R CA -0.395 55.701 56.100 -0.007 0.000 0.905 83 R CB 0.897 31.199 30.300 0.004 0.000 1.050 83 R HN 0.721 8.991 8.270 -0.000 0.000 0.456 84 I N 2.019 122.568 120.570 -0.035 0.000 2.530 84 I HA 0.355 4.525 4.170 -0.000 0.000 0.297 84 I C -0.062 176.031 176.117 -0.041 0.000 1.011 84 I CA -0.712 60.546 61.300 -0.070 0.000 1.107 84 I CB 2.083 40.034 38.000 -0.081 0.000 1.285 84 I HN 0.377 8.587 8.210 -0.000 0.000 0.436 85 Q N 2.436 122.237 119.800 0.001 0.000 2.544 85 Q HA 0.493 4.833 4.340 -0.000 0.000 0.291 85 Q C -1.625 174.382 176.000 0.012 0.000 1.068 85 Q CA -0.982 54.837 55.803 0.026 0.000 0.785 85 Q CB 2.727 31.557 28.738 0.153 0.000 1.481 85 Q HN 0.374 8.644 8.270 -0.000 0.000 0.430 86 Y N 0.471 120.817 120.300 0.076 0.000 2.326 86 Y HA 0.321 4.871 4.550 -0.000 0.000 0.333 86 Y C 0.393 176.353 175.900 0.099 0.000 1.240 86 Y CA -0.288 57.860 58.100 0.080 0.000 1.365 86 Y CB 0.746 39.240 38.460 0.057 0.000 1.289 86 Y HN 0.629 8.909 8.280 -0.000 0.000 0.548 87 A N 3.610 126.633 122.820 0.338 0.000 2.492 87 A HA 0.121 4.441 4.320 -0.000 0.000 0.254 87 A C 1.035 178.714 177.584 0.158 0.000 1.091 87 A CA -0.381 51.813 52.037 0.262 0.000 0.768 87 A CB 0.079 19.248 19.000 0.283 0.000 1.028 87 A HN 0.904 9.054 8.150 -0.000 0.000 0.498 88 K N 0.838 121.297 120.400 0.099 0.000 2.525 88 K HA 0.026 4.346 4.320 -0.000 0.000 0.192 88 K C -0.366 176.252 176.600 0.030 0.000 1.029 88 K CA 0.809 57.120 56.287 0.040 0.000 1.029 88 K CB 0.052 32.545 32.500 -0.013 0.000 0.814 88 K HN 0.716 8.966 8.250 -0.000 0.000 0.503 89 T N 0.748 115.330 114.554 0.046 0.000 3.097 89 T HA 0.063 4.413 4.350 -0.000 0.000 0.332 89 T C -1.321 173.391 174.700 0.020 0.000 1.269 89 T CA -0.911 61.199 62.100 0.017 0.000 1.076 89 T CB 2.057 70.922 68.868 -0.005 0.000 1.209 89 T HN -0.007 8.233 8.240 -0.000 0.000 0.474 90 D N 2.123 122.525 120.400 0.003 0.000 2.506 90 D HA 0.072 4.712 4.640 -0.000 0.000 0.234 90 D C 0.370 176.658 176.300 -0.020 0.000 1.143 90 D CA 0.747 54.746 54.000 -0.002 0.000 0.871 90 D CB 0.733 41.520 40.800 -0.022 0.000 1.190 90 D HN 0.304 8.674 8.370 -0.000 0.000 0.459 91 S N 1.188 116.881 115.700 -0.012 0.000 2.592 91 S HA -0.014 4.456 4.470 -0.000 0.000 0.271 91 S C 0.992 175.564 174.600 -0.048 0.000 1.326 91 S CA -0.644 57.529 58.200 -0.046 0.000 1.024 91 S CB 1.200 64.387 63.200 -0.021 0.000 0.921 91 S HN 0.342 8.652 8.310 -0.000 0.000 0.527 92 D N 1.250 121.611 120.400 -0.065 0.000 2.178 92 D HA -0.082 4.558 4.640 -0.000 0.000 0.201 92 D C 1.729 178.007 176.300 -0.037 0.000 0.980 92 D CA 0.851 54.820 54.000 -0.052 0.000 0.842 92 D CB 0.033 40.797 40.800 -0.060 0.000 0.948 92 D HN 0.365 8.735 8.370 -0.000 0.000 0.472 93 I N 0.710 121.261 120.570 -0.032 0.000 2.163 93 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 93 I C 2.066 178.177 176.117 -0.010 0.000 1.085 93 I CA 1.015 62.306 61.300 -0.016 0.000 1.347 93 I CB -0.579 37.417 38.000 -0.006 0.000 1.044 93 I HN 0.127 8.337 8.210 -0.000 0.000 0.408 94 I N 0.992 121.555 120.570 -0.012 0.000 2.233 94 I HA -0.147 4.023 4.170 -0.000 0.000 0.243 94 I C 2.758 178.848 176.117 -0.045 0.000 1.093 94 I CA 1.256 62.538 61.300 -0.030 0.000 1.380 94 I CB -1.536 36.433 38.000 -0.052 0.000 1.067 94 I HN 0.092 8.302 8.210 -0.000 0.000 0.413 95 A N 0.687 123.482 122.820 -0.042 0.000 2.131 95 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 95 A C 2.018 179.582 177.584 -0.032 0.000 1.158 95 A CA 1.268 53.281 52.037 -0.041 0.000 0.665 95 A CB -0.635 18.343 19.000 -0.037 0.000 0.795 95 A HN 0.367 8.517 8.150 -0.000 0.000 0.460 96 K N -1.379 119.005 120.400 -0.027 0.000 2.546 96 K HA 0.318 4.638 4.320 -0.000 0.000 0.198 96 K C 0.858 177.448 176.600 -0.018 0.000 1.028 96 K CA 0.241 56.516 56.287 -0.021 0.000 1.150 96 K CB -0.006 32.483 32.500 -0.017 0.000 0.876 96 K HN 0.549 8.799 8.250 -0.000 0.000 0.508 97 M N -1.273 118.313 119.600 -0.023 0.000 2.060 97 M HA 0.089 4.568 4.480 -0.000 0.000 0.273 97 M C 0.093 176.377 176.300 -0.027 0.000 1.139 97 M CA 0.046 55.334 55.300 -0.021 0.000 1.091 97 M CB 0.823 33.413 32.600 -0.018 0.000 1.860 97 M HN -0.132 8.158 8.290 -0.000 0.000 0.638 98 K N 0.000 120.377 120.400 -0.039 0.000 2.780 98 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 98 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 98 K CB 0.000 32.465 32.500 -0.058 0.000 1.064 98 K HN 0.000 8.250 8.250 -0.000 0.000 0.543