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 1a90_1_A DATA FIRST_RESID 9 DATA SEQUENCE GAPVPVDEND EGLQRALQFA IAEYNRASND KYSSRVVRVI SAKRQLVSGI DATA SEQUENCE KYILQVEIGR TTcPKSSGDL QScEFHDEPE LAKYTTcTFV VYSIPWLNQI DATA SEQUENCE KLLESKcQ 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.980 3.960 0.034 0.000 0.244 9 G C 0.000 174.916 174.900 0.026 0.000 0.946 9 G CA 0.000 45.117 45.100 0.029 0.000 0.502 10 A N -1.289 121.548 122.820 0.027 0.000 2.490 10 A HA 0.297 4.632 4.320 0.025 0.000 0.292 10 A C -3.422 174.177 177.584 0.025 0.000 1.047 10 A CA 0.028 52.080 52.037 0.024 0.000 0.632 10 A CB 0.119 19.130 19.000 0.018 0.000 1.323 10 A HN 0.263 8.431 8.150 0.030 0.000 0.448 11 P HA 0.226 4.662 4.420 0.027 0.000 0.285 11 P C -1.946 175.362 177.300 0.014 0.000 1.259 11 P CA -0.428 62.685 63.100 0.021 0.000 0.794 11 P CB 0.422 32.133 31.700 0.018 0.000 0.940 12 V N 4.508 124.430 119.914 0.014 0.000 2.448 12 V HA 0.406 4.528 4.120 0.004 0.000 0.295 12 V C -1.802 174.289 176.094 -0.005 0.000 1.025 12 V CA -4.036 58.268 62.300 0.006 0.000 0.859 12 V CB 2.078 33.908 31.823 0.011 0.000 0.988 12 V HN -0.122 8.080 8.190 0.020 0.000 0.431 13 P HA 0.141 4.542 4.420 -0.031 0.000 0.279 13 P C -1.050 176.229 177.300 -0.036 0.000 1.252 13 P CA -1.325 61.759 63.100 -0.026 0.000 0.811 13 P CB 0.766 32.453 31.700 -0.022 0.000 1.035 14 V N 1.717 121.598 119.914 -0.054 0.000 2.966 14 V HA 0.104 4.193 4.120 -0.052 0.000 0.317 14 V C -0.208 175.857 176.094 -0.048 0.000 1.070 14 V CA -0.549 61.713 62.300 -0.063 0.000 1.008 14 V CB 2.033 33.792 31.823 -0.107 0.000 1.070 14 V HN -0.308 7.846 8.190 -0.060 0.000 0.457 15 D N 3.112 123.486 120.400 -0.043 0.000 2.650 15 D HA 0.134 4.755 4.640 -0.032 0.000 0.255 15 D C -0.040 176.240 176.300 -0.033 0.000 1.135 15 D CA -1.326 52.655 54.000 -0.033 0.000 1.099 15 D CB 0.845 41.631 40.800 -0.024 0.000 1.273 15 D HN -0.184 8.160 8.370 -0.044 0.000 0.628 16 E N -0.488 119.696 120.200 -0.026 0.000 2.424 16 E HA -0.018 4.316 4.350 -0.026 0.000 0.237 16 E C -1.297 175.291 176.600 -0.020 0.000 1.381 16 E CA -0.160 56.226 56.400 -0.023 0.000 1.587 16 E CB -1.807 27.881 29.700 -0.019 0.000 1.398 16 E HN 0.184 8.530 8.360 -0.023 0.000 0.439 17 N N -0.972 117.715 118.700 -0.023 0.000 2.570 17 N HA 0.025 4.757 4.740 -0.015 0.000 0.261 17 N C -2.013 173.485 175.510 -0.020 0.000 1.540 17 N CA 0.706 53.746 53.050 -0.017 0.000 0.959 17 N CB 1.740 40.219 38.487 -0.013 0.000 1.449 17 N HN -0.433 7.816 8.380 -0.028 0.114 0.519 18 D N 0.551 120.934 120.400 -0.030 0.000 2.443 18 D HA 0.254 4.881 4.640 -0.021 0.000 0.281 18 D C -0.085 176.195 176.300 -0.033 0.000 1.210 18 D CA -1.493 52.486 54.000 -0.036 0.000 0.875 18 D CB 0.705 41.467 40.800 -0.065 0.000 1.125 18 D HN -0.008 8.342 8.370 -0.033 0.000 0.503 19 E N 4.605 124.797 120.200 -0.013 0.000 2.253 19 E HA -0.409 3.937 4.350 -0.005 0.000 0.202 19 E C 1.170 177.776 176.600 0.011 0.000 1.014 19 E CA 2.578 58.977 56.400 -0.002 0.000 0.823 19 E CB 0.001 29.704 29.700 0.004 0.000 0.736 19 E HN 0.472 8.827 8.360 -0.009 0.000 0.478 20 G N -1.640 107.172 108.800 0.020 0.000 2.434 20 G HA2 -0.250 3.800 3.960 0.149 0.000 0.214 20 G HA3 -0.250 3.804 3.960 0.157 0.000 0.214 20 G C 1.157 176.041 174.900 -0.027 0.000 1.202 20 G CA 1.389 46.549 45.100 0.100 0.000 0.788 20 G HN -0.351 7.895 8.290 0.009 0.049 0.539 21 L N 1.899 122.967 121.223 -0.259 0.000 2.079 21 L HA -0.310 3.495 4.340 -0.890 0.000 0.210 21 L C 1.819 178.595 176.870 -0.157 0.000 1.081 21 L CA 2.302 56.883 54.840 -0.433 0.000 0.752 21 L CB -0.720 41.144 42.059 -0.326 0.000 0.896 21 L HN -0.486 7.879 8.230 -0.188 -0.247 0.433 22 Q N -1.806 117.954 119.800 -0.067 0.000 2.124 22 Q HA -0.400 3.938 4.340 -0.004 0.000 0.202 22 Q C 2.580 178.600 176.000 0.033 0.000 0.977 22 Q CA 3.653 59.451 55.803 -0.008 0.000 0.850 22 Q CB -0.333 28.404 28.738 -0.003 0.000 0.901 22 Q HN -0.141 8.000 8.270 -0.069 0.088 0.429 23 R N -1.368 119.165 120.500 0.056 0.000 2.237 23 R HA -0.241 4.132 4.340 0.054 0.000 0.219 23 R C 1.670 178.084 176.300 0.189 0.000 1.080 23 R CA 2.310 58.465 56.100 0.092 0.000 0.995 23 R CB -0.071 30.282 30.300 0.089 0.000 0.875 23 R HN -0.124 8.073 8.270 0.045 0.100 0.462 24 A N 0.670 123.610 122.820 0.200 0.000 1.843 24 A HA -0.146 4.440 4.320 0.443 0.000 0.213 24 A C 1.673 179.359 177.584 0.169 0.000 1.202 24 A CA 2.826 55.038 52.037 0.291 0.000 0.607 24 A CB -0.731 18.370 19.000 0.169 0.000 0.847 24 A HN -0.617 7.394 8.150 0.097 0.196 0.445 25 L N -1.674 119.626 121.223 0.129 0.000 2.083 25 L HA -0.254 4.256 4.340 0.283 0.000 0.209 25 L C 2.223 179.128 176.870 0.058 0.000 1.083 25 L CA 3.057 57.992 54.840 0.158 0.000 0.752 25 L CB -0.743 41.411 42.059 0.158 0.000 0.899 25 L HN -0.231 8.048 8.230 0.082 0.000 0.433 26 Q N -2.206 117.639 119.800 0.077 0.000 2.297 26 Q HA -0.250 4.128 4.340 0.064 0.000 0.204 26 Q C 3.013 179.072 176.000 0.097 0.000 0.962 26 Q CA 2.341 58.185 55.803 0.067 0.000 0.879 26 Q CB -0.488 28.283 28.738 0.055 0.000 0.947 26 Q HN -0.139 8.171 8.270 0.087 0.012 0.462 27 F N 2.228 122.118 119.950 -0.100 0.000 2.074 27 F HA -0.265 4.215 4.527 -0.079 0.000 0.293 27 F C 1.010 176.662 175.800 -0.246 0.000 1.116 27 F CA 1.604 59.533 58.000 -0.119 0.000 1.212 27 F CB -0.399 38.559 39.000 -0.069 0.000 0.998 27 F HN -0.527 7.752 8.300 0.208 0.146 0.471 28 A N -0.529 122.053 122.820 -0.396 0.000 1.873 28 A HA -0.298 3.602 4.320 -0.700 0.000 0.215 28 A C 1.894 178.987 177.584 -0.818 0.000 1.186 28 A CA 3.144 54.583 52.037 -0.997 0.000 0.616 28 A CB -0.554 17.052 19.000 -2.324 0.000 0.823 28 A HN -0.354 7.605 8.150 -0.318 0.000 0.442 29 I N -1.090 119.050 120.570 -0.717 0.000 2.208 29 I HA -0.510 3.708 4.170 0.079 0.000 0.245 29 I C 0.927 177.078 176.117 0.056 0.000 1.097 29 I CA 1.680 62.927 61.300 -0.088 0.000 1.363 29 I CB -0.252 37.816 38.000 0.112 0.000 1.051 29 I HN -0.204 7.538 8.210 -0.781 0.000 0.413 30 A N -1.397 121.440 122.820 0.028 0.000 1.948 30 A HA -0.169 4.368 4.320 0.088 -0.164 0.220 30 A C 2.445 180.083 177.584 0.090 0.000 1.177 30 A CA 3.082 55.167 52.037 0.081 0.000 0.636 30 A CB -0.862 18.196 19.000 0.097 0.000 0.815 30 A HN -0.384 7.641 8.150 -0.013 0.117 0.449 31 E N -2.398 117.841 120.200 0.066 0.000 2.208 31 E HA -0.179 4.219 4.350 0.080 0.000 0.193 31 E C 1.957 178.653 176.600 0.160 0.000 0.988 31 E CA 2.273 58.721 56.400 0.080 0.000 0.828 31 E CB -0.448 29.262 29.700 0.016 0.000 0.763 31 E HN -0.260 7.968 8.360 -0.000 0.132 0.478 32 Y N 0.471 120.783 120.300 0.020 0.000 2.163 32 Y HA -0.321 4.277 4.550 0.079 0.000 0.288 32 Y C 1.454 177.393 175.900 0.064 0.000 1.136 32 Y CA 2.800 60.947 58.100 0.079 0.000 1.147 32 Y CB 0.007 38.563 38.460 0.159 0.000 0.987 32 Y HN -0.508 7.759 8.280 0.236 0.155 0.509 33 N N -1.261 117.529 118.700 0.151 0.000 2.120 33 N HA -0.468 4.370 4.740 0.024 -0.084 0.188 33 N C 2.028 177.540 175.510 0.003 0.000 1.024 33 N CA 3.236 56.320 53.050 0.057 0.000 0.852 33 N CB -0.300 38.240 38.487 0.089 0.000 1.003 33 N HN -0.121 8.391 8.380 0.221 0.000 0.424 34 R N -0.826 119.688 120.500 0.024 0.000 2.237 34 R HA -0.272 4.065 4.340 -0.004 0.000 0.219 34 R C 0.477 176.759 176.300 -0.029 0.000 1.080 34 R CA 2.072 58.174 56.100 0.003 0.000 0.995 34 R CB -0.304 30.011 30.300 0.025 0.000 0.875 34 R HN -0.451 7.854 8.270 0.057 0.000 0.462 35 A N -2.169 120.620 122.820 -0.052 0.000 1.887 35 A HA 0.077 4.361 4.320 -0.060 0.000 0.212 35 A C 1.409 178.892 177.584 -0.168 0.000 1.198 35 A CA 1.855 53.836 52.037 -0.094 0.000 0.628 35 A CB 0.322 19.266 19.000 -0.095 0.000 0.847 35 A HN -0.511 7.427 8.150 -0.036 0.191 0.449 36 S N -2.445 113.114 115.700 -0.235 0.000 2.575 36 S HA -0.030 4.250 4.470 -0.316 0.000 0.215 36 S C 1.127 175.577 174.600 -0.249 0.000 0.966 36 S CA 0.643 58.664 58.200 -0.299 0.000 0.911 36 S CB 0.105 63.101 63.200 -0.341 0.000 0.780 36 S HN -0.169 7.996 8.310 -0.242 0.000 0.514 37 N N 1.095 119.709 118.700 -0.143 0.000 2.242 37 N HA -0.388 4.396 4.740 -0.063 -0.082 0.193 37 N C 0.813 176.247 175.510 -0.127 0.000 1.000 37 N CA 2.395 55.389 53.050 -0.095 0.000 0.885 37 N CB -1.287 37.167 38.487 -0.055 0.000 0.988 37 N HN -0.058 8.187 8.380 -0.120 0.063 0.444 38 D N 0.807 121.108 120.400 -0.165 0.000 2.174 38 D HA -0.264 4.308 4.640 -0.115 0.000 0.215 38 D C 1.234 177.407 176.300 -0.211 0.000 1.021 38 D CA 2.255 56.157 54.000 -0.164 0.000 0.910 38 D CB 0.342 41.038 40.800 -0.173 0.000 1.142 38 D HN -0.368 7.853 8.370 -0.172 0.045 0.473 39 K N -1.231 118.957 120.400 -0.352 0.000 1.991 39 K HA -0.209 3.975 4.320 -0.227 0.000 0.212 39 K C 0.241 176.651 176.600 -0.317 0.000 1.049 39 K CA 2.705 58.741 56.287 -0.418 0.000 0.932 39 K CB 0.694 32.739 32.500 -0.757 0.000 0.717 39 K HN 0.110 8.125 8.250 -0.392 0.000 0.441 40 Y N -9.033 111.204 120.300 -0.105 0.000 3.050 40 Y HA 0.259 4.772 4.550 -0.092 -0.019 0.281 40 Y C -2.159 173.670 175.900 -0.119 0.000 1.866 40 Y CA -2.569 55.462 58.100 -0.115 0.000 1.068 40 Y CB 0.784 39.150 38.460 -0.157 0.000 2.212 40 Y HN -0.737 6.905 8.280 -1.064 0.000 0.410 41 S N -0.779 115.114 115.700 0.322 0.000 2.578 41 S HA 0.366 4.881 4.470 0.075 0.000 0.301 41 S C -1.211 173.463 174.600 0.123 0.000 1.091 41 S CA -1.449 56.837 58.200 0.143 0.000 1.032 41 S CB 2.187 65.432 63.200 0.075 0.000 1.064 41 S HN -0.343 8.135 8.310 0.281 0.000 0.508 42 S N 2.868 118.611 115.700 0.073 0.000 2.429 42 S HA 0.245 4.872 4.470 0.025 -0.142 0.302 42 S C -0.991 173.735 174.600 0.209 0.000 1.115 42 S CA -0.681 57.581 58.200 0.104 0.000 1.095 42 S CB 1.207 64.430 63.200 0.038 0.000 0.987 42 S HN 0.248 8.590 8.310 0.053 0.000 0.474 43 R N 5.131 125.730 120.500 0.164 0.000 2.740 43 R HA 0.264 4.793 4.340 0.314 0.000 0.282 43 R C -0.881 175.719 176.300 0.501 0.000 0.969 43 R CA -1.415 54.901 56.100 0.360 0.000 0.918 43 R CB 3.278 33.893 30.300 0.525 0.000 1.175 43 R HN -0.186 7.941 8.270 -0.072 0.100 0.464 44 V N 1.601 121.742 119.914 0.379 0.000 3.996 44 V HA -0.282 3.999 4.120 0.267 0.000 0.296 44 V C -0.793 175.486 176.094 0.309 0.000 1.074 44 V CA 1.494 63.969 62.300 0.291 0.000 1.132 44 V CB 0.686 32.623 31.823 0.191 0.000 1.161 44 V HN 0.347 8.727 8.190 0.317 0.000 0.475 45 V N -1.918 118.074 119.914 0.130 0.000 5.313 45 V HA 0.207 4.289 4.120 -0.064 0.000 0.120 45 V C -0.910 175.121 176.094 -0.106 0.000 1.155 45 V CA 0.012 62.304 62.300 -0.012 0.000 1.083 45 V CB 0.607 32.396 31.823 -0.057 0.000 1.455 45 V HN -0.029 8.210 8.190 0.080 0.000 0.640 46 R N 2.592 123.015 120.500 -0.128 0.000 2.513 46 R HA 0.163 4.442 4.340 -0.102 0.000 0.283 46 R C -0.793 175.452 176.300 -0.092 0.000 1.535 46 R CA -1.030 54.996 56.100 -0.122 0.000 1.315 46 R CB 0.482 30.683 30.300 -0.166 0.000 1.163 46 R HN -0.098 8.094 8.270 -0.130 0.000 0.573 47 V N 4.519 124.395 119.914 -0.064 0.000 3.552 47 V HA -0.284 3.919 4.120 -0.072 -0.126 0.296 47 V C -0.171 175.879 176.094 -0.073 0.000 1.193 47 V CA 1.964 64.226 62.300 -0.063 0.000 1.314 47 V CB 0.433 32.231 31.823 -0.042 0.000 1.053 47 V HN 0.528 8.687 8.190 -0.051 0.000 0.507 48 I N 0.023 120.547 120.570 -0.077 0.000 4.147 48 I HA 0.091 4.223 4.170 -0.064 0.000 0.278 48 I C -0.391 175.689 176.117 -0.061 0.000 1.133 48 I CA 0.614 61.872 61.300 -0.070 0.000 1.317 48 I CB 2.163 40.116 38.000 -0.080 0.000 1.688 48 I HN 0.125 8.285 8.210 -0.082 0.000 0.432 49 S N 1.137 116.796 115.700 -0.068 0.000 2.395 49 S HA 0.146 4.588 4.470 -0.046 0.000 0.207 49 S C -2.196 172.372 174.600 -0.053 0.000 1.454 49 S CA -0.761 57.406 58.200 -0.055 0.000 1.211 49 S CB 1.076 64.246 63.200 -0.051 0.000 1.093 49 S HN -0.666 7.593 8.310 -0.086 0.000 0.472 50 A N 6.334 129.123 122.820 -0.051 0.000 2.341 50 A HA 0.381 4.777 4.320 -0.050 -0.106 0.326 50 A C -1.540 176.003 177.584 -0.069 0.000 1.402 50 A CA -1.153 50.848 52.037 -0.059 0.000 0.957 50 A CB 0.695 19.657 19.000 -0.064 0.000 1.151 50 A HN 0.478 8.598 8.150 -0.050 0.000 0.533 51 K N 2.921 123.285 120.400 -0.060 0.000 2.480 51 K HA 0.400 4.683 4.320 -0.062 0.000 0.258 51 K C -1.494 175.086 176.600 -0.033 0.000 0.990 51 K CA -0.759 55.500 56.287 -0.047 0.000 0.857 51 K CB 4.927 37.419 32.500 -0.012 0.000 1.384 51 K HN 0.399 8.624 8.250 -0.040 0.000 0.446 52 R N 0.268 120.769 120.500 0.001 0.000 2.547 52 R HA 0.614 5.379 4.340 0.285 -0.253 0.280 52 R C -0.260 176.099 176.300 0.098 0.000 1.630 52 R CA -1.175 55.004 56.100 0.130 0.000 1.470 52 R CB 0.811 31.182 30.300 0.118 0.000 1.178 52 R HN 0.311 8.576 8.270 -0.009 0.000 0.591 53 Q N 2.489 122.335 119.800 0.076 0.000 2.379 53 Q HA -0.267 4.095 4.340 0.037 0.000 0.320 53 Q C -1.126 174.880 176.000 0.009 0.000 1.153 53 Q CA 1.702 57.527 55.803 0.037 0.000 0.993 53 Q CB 0.966 29.728 28.738 0.040 0.000 1.265 53 Q HN 0.073 8.402 8.270 0.098 0.000 0.423 54 L N 5.133 126.367 121.223 0.018 0.000 2.384 54 L HA 0.371 4.833 4.340 -0.010 -0.128 0.261 54 L C -2.018 174.875 176.870 0.039 0.000 1.024 54 L CA -0.637 54.213 54.840 0.017 0.000 0.899 54 L CB 0.812 42.890 42.059 0.031 0.000 1.243 54 L HN -0.109 8.138 8.230 0.029 0.000 0.449 55 V N 4.538 124.479 119.914 0.045 0.000 4.114 55 V HA 0.232 4.406 4.120 0.089 0.000 0.293 55 V C -0.496 175.689 176.094 0.153 0.000 1.371 55 V CA -3.155 59.206 62.300 0.102 0.000 0.929 55 V CB 2.949 34.856 31.823 0.140 0.000 1.281 55 V HN 0.070 8.256 8.190 -0.007 0.000 0.468 56 S N -0.475 115.350 115.700 0.208 0.000 2.421 56 S HA -0.276 4.332 4.470 0.230 0.000 0.239 56 S C 0.192 175.053 174.600 0.435 0.000 1.054 56 S CA 2.121 60.497 58.200 0.293 0.000 1.035 56 S CB 0.100 63.480 63.200 0.300 0.000 0.840 56 S HN 0.382 8.809 8.310 0.194 0.000 0.475 57 G N -1.633 107.325 108.800 0.263 0.000 3.354 57 G HA2 0.358 4.341 3.960 0.038 0.000 0.174 57 G HA3 0.358 4.294 3.960 -0.041 0.000 0.174 57 G C -2.836 171.899 174.900 -0.275 0.000 1.140 57 G CA -0.322 44.775 45.100 -0.005 0.000 0.897 57 G HN -0.900 7.500 8.290 0.245 0.036 0.685 58 I N -0.823 119.317 120.570 -0.718 0.000 2.865 58 I HA 0.619 4.791 4.170 -0.327 -0.198 0.302 58 I C -1.452 174.090 176.117 -0.958 0.000 1.140 58 I CA -1.718 59.228 61.300 -0.590 0.000 1.021 58 I CB 5.376 43.175 38.000 -0.335 0.000 1.233 58 I HN -0.295 7.310 8.210 -1.008 0.000 0.427 59 K N 2.294 122.456 120.400 -0.398 0.000 2.345 59 K HA 0.420 4.656 4.320 -0.295 -0.092 0.255 59 K C -1.458 175.243 176.600 0.169 0.000 0.934 59 K CA -1.246 54.939 56.287 -0.169 0.000 0.801 59 K CB 2.089 34.613 32.500 0.040 0.000 1.137 59 K HN 0.260 8.369 8.250 -0.166 0.042 0.424 60 Y N 4.068 124.351 120.300 -0.028 0.000 2.595 60 Y HA 0.385 5.114 4.550 -0.008 -0.184 0.336 60 Y C -0.758 175.169 175.900 0.045 0.000 0.996 60 Y CA -3.535 54.571 58.100 0.010 0.000 1.260 60 Y CB 0.132 38.612 38.460 0.033 0.000 1.108 60 Y HN 0.508 8.751 8.280 0.118 0.108 0.509 61 I N 3.320 123.989 120.570 0.164 0.000 2.307 61 I HA 0.628 5.064 4.170 0.115 -0.197 0.289 61 I C -1.360 174.784 176.117 0.046 0.000 1.021 61 I CA -2.569 58.789 61.300 0.096 0.000 1.224 61 I CB -0.864 37.170 38.000 0.057 0.000 1.376 61 I HN 0.257 8.549 8.210 0.137 0.000 0.470 62 L N 6.950 128.198 121.223 0.042 0.000 2.319 62 L HA 0.666 5.227 4.340 -0.031 -0.240 0.267 62 L C -1.647 175.114 176.870 -0.180 0.000 1.011 62 L CA -1.969 52.854 54.840 -0.029 0.000 0.818 62 L CB 4.035 46.154 42.059 0.100 0.000 1.316 62 L HN 0.318 8.597 8.230 0.082 0.000 0.432 63 Q N 0.059 119.740 119.800 -0.198 0.000 2.340 63 Q HA 1.108 5.484 4.340 -0.369 -0.257 0.276 63 Q C -1.580 174.281 176.000 -0.232 0.000 1.048 63 Q CA -1.088 54.562 55.803 -0.254 0.000 0.832 63 Q CB 4.089 32.733 28.738 -0.156 0.000 1.373 63 Q HN 0.214 8.402 8.270 -0.137 0.000 0.409 64 V N -4.486 115.268 119.914 -0.266 0.000 3.036 64 V HA 0.466 4.508 4.120 -0.130 0.000 0.288 64 V C -2.203 173.807 176.094 -0.140 0.000 1.407 64 V CA -1.399 60.797 62.300 -0.173 0.000 0.983 64 V CB 3.885 35.628 31.823 -0.134 0.000 1.128 64 V HN 0.299 8.296 8.190 -0.321 0.000 0.439 65 E N 5.697 125.845 120.200 -0.086 0.000 1.972 65 E HA 0.104 4.565 4.350 -0.008 -0.116 0.292 65 E C -0.487 176.173 176.600 0.099 0.000 1.193 65 E CA -0.803 55.587 56.400 -0.017 0.000 1.228 65 E CB -1.874 27.790 29.700 -0.060 0.000 1.167 65 E HN -0.124 8.176 8.360 -0.101 0.000 0.479 66 I N -0.792 119.835 120.570 0.095 0.000 3.259 66 I HA -0.521 3.799 4.170 0.249 0.000 0.312 66 I C 0.547 176.950 176.117 0.477 0.000 1.211 66 I CA 1.212 62.657 61.300 0.243 0.000 1.431 66 I CB -0.650 37.449 38.000 0.164 0.000 1.304 66 I HN -0.208 7.935 8.210 -0.025 0.052 0.572 67 G N 1.752 110.864 108.800 0.520 0.000 3.086 67 G HA2 0.686 5.029 3.960 0.417 0.000 0.282 67 G HA3 0.686 5.253 3.960 1.012 0.000 0.282 67 G C -1.889 172.861 174.900 -0.250 0.000 1.343 67 G CA -0.672 44.696 45.100 0.447 0.000 0.895 67 G HN 0.141 8.709 8.290 0.462 0.000 0.557 68 R N -4.012 115.974 120.500 -0.857 0.000 3.084 68 R HA 0.847 5.016 4.340 -0.468 -0.110 0.234 68 R C -0.694 174.834 176.300 -1.287 0.000 1.433 68 R CA -1.865 53.736 56.100 -0.831 0.000 1.053 68 R CB 3.276 33.094 30.300 -0.805 0.000 1.449 68 R HN 0.067 7.804 8.270 -0.888 0.000 0.505 69 T N -0.354 113.720 114.554 -0.801 0.000 3.337 69 T HA 0.377 4.783 4.350 -0.349 -0.266 0.321 69 T C 0.668 175.167 174.700 -0.336 0.000 0.852 69 T CA -1.290 60.558 62.100 -0.420 0.000 1.242 69 T CB -0.242 68.563 68.868 -0.105 0.000 0.979 69 T HN 0.195 7.957 8.240 -0.796 0.000 0.508 70 T N 8.228 122.492 114.554 -0.484 0.000 2.110 70 T HA -0.554 3.567 4.350 -0.381 0.000 0.184 70 T C -0.598 174.071 174.700 -0.051 0.000 1.743 70 T CA 3.003 64.928 62.100 -0.291 0.000 1.046 70 T CB 0.216 68.958 68.868 -0.209 0.000 0.835 70 T HN 0.360 8.103 8.240 -0.659 0.102 0.407 71 c N -0.348 118.235 118.600 -0.029 0.000 2.354 71 c HA -0.136 4.442 4.570 0.014 0.000 0.388 71 c C -0.403 173.711 174.090 0.040 0.000 1.441 71 c CA -0.789 55.547 56.329 0.012 0.000 1.562 71 c CB -0.397 42.120 42.510 0.012 0.000 2.552 71 c HN 0.208 8.410 8.230 -0.047 0.000 0.583 72 P HA 0.024 4.475 4.420 0.052 0.000 0.209 72 P C 0.680 177.994 177.300 0.022 0.000 1.185 72 P CA 2.195 65.314 63.100 0.032 0.000 0.902 72 P CB 1.040 32.744 31.700 0.007 0.000 0.750 73 K N -4.469 115.939 120.400 0.014 0.000 2.868 73 K HA 0.145 4.477 4.320 0.020 0.000 0.217 73 K C 1.289 177.897 176.600 0.012 0.000 1.712 73 K CA 1.604 57.899 56.287 0.013 0.000 1.134 73 K CB 1.040 33.544 32.500 0.006 0.000 2.040 73 K HN -0.221 8.035 8.250 0.010 0.000 0.487 74 S N -0.916 114.788 115.700 0.007 0.000 2.346 74 S HA 0.062 4.537 4.470 0.009 0.000 0.204 74 S C 0.383 174.987 174.600 0.007 0.000 1.008 74 S CA 0.789 58.993 58.200 0.007 0.000 0.925 74 S CB 1.036 64.238 63.200 0.003 0.000 0.903 74 S HN -0.319 7.994 8.310 0.004 0.000 0.537 75 S N -0.019 115.684 115.700 0.005 0.000 3.420 75 S HA -0.283 4.188 4.470 0.003 0.000 0.367 75 S C -0.607 173.997 174.600 0.005 0.000 1.063 75 S CA -0.214 57.988 58.200 0.005 0.000 1.073 75 S CB -0.435 62.769 63.200 0.007 0.000 0.905 75 S HN -0.175 8.136 8.310 0.003 0.000 0.485 76 G N -1.633 107.170 108.800 0.005 0.000 2.393 76 G HA2 -0.223 3.740 3.960 0.005 0.000 0.299 76 G HA3 -0.223 3.739 3.960 0.004 0.000 0.299 76 G C -0.440 174.464 174.900 0.007 0.000 0.990 76 G CA 0.724 45.827 45.100 0.005 0.000 1.118 76 G HN -0.027 8.243 8.290 0.004 0.022 0.513 77 D N -2.408 117.997 120.400 0.009 0.000 2.520 77 D HA 0.020 4.666 4.640 0.011 0.000 0.223 77 D C 0.621 176.929 176.300 0.012 0.000 1.186 77 D CA -0.766 53.241 54.000 0.011 0.000 0.821 77 D CB 1.271 42.079 40.800 0.014 0.000 1.072 77 D HN -0.289 8.086 8.370 0.009 0.000 0.518 78 L N -1.760 119.469 121.223 0.011 0.000 3.844 78 L HA -0.417 3.929 4.340 0.010 0.000 0.053 78 L C -0.471 176.408 176.870 0.014 0.000 4.173 78 L CA 2.670 57.517 54.840 0.011 0.000 0.839 78 L CB -1.642 40.423 42.059 0.010 0.000 3.418 78 L HN 0.075 8.311 8.230 0.010 0.000 0.866 79 Q N -2.059 117.751 119.800 0.016 0.000 2.650 79 Q HA 0.220 4.574 4.340 0.023 0.000 0.239 79 Q C -1.291 174.723 176.000 0.024 0.000 0.893 79 Q CA -0.124 55.691 55.803 0.021 0.000 0.755 79 Q CB 0.805 29.554 28.738 0.019 0.000 1.349 79 Q HN -0.027 8.245 8.270 0.015 0.007 0.461 80 S N 4.042 119.760 115.700 0.030 0.000 5.707 80 S HA -0.005 4.486 4.470 0.035 0.000 0.128 80 S C -1.448 173.181 174.600 0.047 0.000 1.212 80 S CA 0.500 58.721 58.200 0.035 0.000 1.212 80 S CB 0.672 63.889 63.200 0.028 0.000 2.049 80 S HN 0.321 8.649 8.310 0.030 0.000 0.680 81 c N 1.892 120.517 118.600 0.042 0.000 0.168 81 c HA -0.114 4.475 4.570 0.032 0.000 0.017 81 c C -2.169 171.969 174.090 0.080 0.000 0.171 81 c CA 1.039 57.398 56.329 0.050 0.000 0.499 81 c CB -0.294 42.251 42.510 0.058 0.000 3.212 81 c HN 0.262 8.511 8.230 0.033 0.000 1.118 82 E N 1.350 121.598 120.200 0.081 0.000 2.388 82 E HA 0.113 4.619 4.350 0.260 0.000 0.280 82 E C -1.412 175.298 176.600 0.184 0.000 1.019 82 E CA -1.135 55.368 56.400 0.172 0.000 0.806 82 E CB 2.453 32.222 29.700 0.116 0.000 1.246 82 E HN -0.441 7.936 8.360 0.029 0.000 0.443 83 F N -1.329 118.620 119.950 -0.001 0.000 2.059 83 F HA -0.211 4.522 4.527 -0.051 -0.236 0.307 83 F C 1.493 177.231 175.800 -0.103 0.000 1.385 83 F CA 2.736 60.762 58.000 0.043 0.000 1.217 83 F CB 0.326 39.464 39.000 0.229 0.000 0.917 83 F HN 0.398 9.153 8.300 0.760 0.000 0.554 84 H N -4.875 114.279 119.070 0.140 0.000 2.551 84 H HA 0.114 4.654 4.556 -0.028 0.000 0.238 84 H C -1.471 173.880 175.328 0.039 0.000 1.345 84 H CA -0.993 55.063 56.048 0.013 0.000 1.105 84 H CB 0.661 30.398 29.762 -0.043 0.000 1.805 84 H HN 0.063 8.739 8.280 0.660 0.000 0.553 85 D N -1.048 119.446 120.400 0.156 0.000 3.070 85 D HA -0.232 4.457 4.640 0.082 0.000 0.220 85 D C -1.500 174.857 176.300 0.094 0.000 1.176 85 D CA 1.605 55.664 54.000 0.098 0.000 0.924 85 D CB -0.032 40.807 40.800 0.066 0.000 1.124 85 D HN 0.148 8.553 8.370 0.149 0.055 0.411 86 E N -5.670 114.607 120.200 0.128 0.000 2.337 86 E HA 0.005 4.394 4.350 0.065 0.000 0.271 86 E C -2.006 174.652 176.600 0.096 0.000 1.276 86 E CA -0.962 55.489 56.400 0.085 0.000 0.937 86 E CB 0.629 30.362 29.700 0.055 0.000 1.396 86 E HN -0.369 8.037 8.360 0.198 0.073 0.394 87 P HA 0.198 4.709 4.420 0.152 0.000 0.222 87 P C 0.920 178.229 177.300 0.014 0.000 1.157 87 P CA 1.145 64.298 63.100 0.089 0.000 0.816 87 P CB 0.908 32.666 31.700 0.095 0.000 0.813 88 E N -0.025 120.181 120.200 0.009 0.000 2.339 88 E HA -0.225 4.122 4.350 -0.005 0.000 0.201 88 E C -0.180 176.386 176.600 -0.057 0.000 1.015 88 E CA 2.215 58.608 56.400 -0.012 0.000 0.841 88 E CB -0.048 29.653 29.700 0.002 0.000 0.754 88 E HN 0.086 8.460 8.360 0.024 0.000 0.508 89 L N -10.041 111.113 121.223 -0.115 0.000 3.088 89 L HA 0.362 4.587 4.340 -0.191 0.000 0.337 89 L C -2.234 174.257 176.870 -0.632 0.000 1.293 89 L CA -0.999 53.714 54.840 -0.212 0.000 0.784 89 L CB 0.786 42.803 42.059 -0.070 0.000 1.215 89 L HN -0.917 7.191 8.230 -0.095 0.065 0.581 90 A N -1.046 121.339 122.820 -0.725 0.000 3.297 90 A HA 0.240 2.890 4.320 -2.783 0.000 0.304 90 A C -0.849 175.988 177.584 -1.245 0.000 0.963 90 A CA -0.530 50.708 52.037 -1.332 0.000 0.935 90 A CB 0.396 19.145 19.000 -0.419 0.000 1.093 90 A HN -0.314 7.585 8.150 -0.419 0.000 0.480 91 K N -0.357 119.492 120.400 -0.919 0.000 2.174 91 K HA -0.173 3.731 4.320 -0.693 0.000 0.247 91 K C -1.006 174.887 176.600 -1.179 0.000 1.056 91 K CA 1.099 56.903 56.287 -0.806 0.000 0.799 91 K CB 0.417 32.733 32.500 -0.306 0.000 1.066 91 K HN -0.118 7.704 8.250 -0.714 0.000 0.530 92 Y N -5.767 114.556 120.300 0.039 0.000 2.728 92 Y HA 0.708 5.436 4.550 0.114 -0.109 0.330 92 Y C -0.128 175.817 175.900 0.075 0.000 1.234 92 Y CA -1.123 57.028 58.100 0.083 0.000 1.070 92 Y CB 3.587 42.098 38.460 0.086 0.000 1.300 92 Y HN -0.111 8.138 8.280 -0.051 0.000 0.467 93 T N -0.374 114.340 114.554 0.267 0.000 2.900 93 T HA 0.362 4.790 4.350 0.129 0.000 0.303 93 T C -1.776 172.968 174.700 0.074 0.000 1.142 93 T CA -1.860 60.334 62.100 0.157 0.000 1.007 93 T CB 1.483 70.468 68.868 0.195 0.000 1.156 93 T HN 0.667 8.991 8.240 0.324 0.111 0.490 94 T N 6.997 121.563 114.554 0.020 0.000 2.727 94 T HA 0.122 4.571 4.350 -0.072 -0.143 0.298 94 T C -1.103 173.522 174.700 -0.126 0.000 0.942 94 T CA 0.538 62.605 62.100 -0.055 0.000 0.997 94 T CB -0.353 68.491 68.868 -0.040 0.000 0.917 94 T HN 0.164 8.426 8.240 0.037 0.000 0.487 95 c N 9.383 127.831 118.600 -0.253 0.000 2.529 95 c HA 0.693 5.255 4.570 -0.249 -0.141 0.329 95 c C -1.835 171.929 174.090 -0.542 0.000 1.194 95 c CA -2.115 53.979 56.329 -0.392 0.000 1.779 95 c CB 3.160 45.314 42.510 -0.594 0.000 2.322 95 c HN 0.627 8.697 8.230 -0.266 0.000 0.500 96 T N 7.349 121.630 114.554 -0.454 0.000 2.848 96 T HA 0.918 5.239 4.350 -0.478 -0.258 0.285 96 T C -1.135 173.422 174.700 -0.238 0.000 0.995 96 T CA -1.682 60.188 62.100 -0.382 0.000 0.970 96 T CB 1.934 70.712 68.868 -0.151 0.000 0.976 96 T HN 0.420 8.482 8.240 -0.297 0.000 0.441 97 F N 5.710 125.635 119.950 -0.042 0.000 2.469 97 F HA 0.291 4.780 4.527 -0.063 0.000 0.332 97 F C -1.177 174.624 175.800 0.002 0.000 1.103 97 F CA -2.529 55.449 58.000 -0.037 0.000 0.979 97 F CB 2.568 41.551 39.000 -0.027 0.000 1.137 97 F HN 0.438 8.482 8.300 -0.223 0.122 0.463 98 V N 5.708 125.740 119.914 0.195 0.000 2.340 98 V HA 0.514 5.013 4.120 0.174 -0.274 0.277 98 V C -1.030 175.129 176.094 0.109 0.000 1.017 98 V CA -0.876 61.511 62.300 0.144 0.000 0.820 98 V CB 1.768 33.651 31.823 0.100 0.000 1.028 98 V HN 0.322 8.548 8.190 0.159 0.059 0.436 99 V N 8.421 128.433 119.914 0.164 0.000 2.384 99 V HA 0.330 4.613 4.120 0.027 -0.147 0.287 99 V C -1.399 174.638 176.094 -0.095 0.000 1.020 99 V CA -2.054 60.291 62.300 0.074 0.000 0.850 99 V CB 2.566 34.516 31.823 0.212 0.000 0.987 99 V HN 0.325 8.561 8.190 0.271 0.116 0.436 100 Y N 10.254 130.449 120.300 -0.175 0.000 2.336 100 Y HA 0.220 4.850 4.550 -0.258 -0.234 0.335 100 Y C -1.066 174.614 175.900 -0.367 0.000 1.046 100 Y CA -0.523 57.432 58.100 -0.241 0.000 1.198 100 Y CB 1.442 39.827 38.460 -0.126 0.000 1.182 100 Y HN 0.354 8.709 8.280 0.126 0.000 0.502 101 S N 6.435 121.694 115.700 -0.736 0.000 2.566 101 S HA 0.359 4.710 4.470 -0.385 -0.112 0.324 101 S C -1.366 172.951 174.600 -0.472 0.000 1.081 101 S CA -1.067 56.780 58.200 -0.588 0.000 1.105 101 S CB 1.314 63.970 63.200 -0.908 0.000 0.981 101 S HN 0.399 7.971 8.310 -1.028 0.121 0.464 102 I N 4.689 125.024 120.570 -0.391 0.000 2.354 102 I HA 0.458 4.255 4.170 -0.622 0.000 0.286 102 I C -2.058 173.590 176.117 -0.782 0.000 1.007 102 I CA -3.111 57.807 61.300 -0.637 0.000 1.167 102 I CB 2.278 39.885 38.000 -0.655 0.000 1.320 102 I HN 0.429 8.456 8.210 -0.305 0.000 0.458 103 P HA -0.045 4.205 4.420 -0.283 0.000 0.282 103 P C -0.507 176.448 177.300 -0.575 0.000 1.286 103 P CA 0.357 63.216 63.100 -0.401 0.000 0.777 103 P CB 0.476 32.124 31.700 -0.087 0.000 1.184 104 W N -6.241 115.064 121.300 0.008 0.000 1.848 104 W HA -0.254 4.410 4.660 0.008 0.000 0.244 104 W C -2.006 174.519 176.519 0.010 0.000 0.982 104 W CA 0.878 58.229 57.345 0.010 0.000 0.441 104 W CB -1.942 27.525 29.460 0.012 0.000 1.988 104 W HN 0.261 8.474 8.180 0.056 0.000 1.381 105 L N -0.969 120.062 121.223 -0.320 0.000 3.521 105 L HA 0.063 4.420 4.340 0.029 0.000 0.323 105 L C -0.561 176.204 176.870 -0.175 0.000 1.268 105 L CA -0.210 54.536 54.840 -0.157 0.000 1.064 105 L CB 0.255 42.170 42.059 -0.240 0.000 1.455 105 L HN -0.764 6.978 8.230 -0.588 0.136 0.622 106 N N -0.187 118.397 118.700 -0.193 0.000 2.700 106 N HA -0.343 4.305 4.740 -0.153 0.000 0.265 106 N C -0.856 174.569 175.510 -0.142 0.000 0.975 106 N CA 1.104 54.068 53.050 -0.143 0.000 0.800 106 N CB -0.679 37.761 38.487 -0.077 0.000 0.908 106 N HN -0.165 8.091 8.380 -0.208 0.000 0.551 107 Q N -0.832 118.850 119.800 -0.198 0.000 2.506 107 Q HA 0.311 4.596 4.340 -0.092 0.000 0.242 107 Q C -1.680 174.252 176.000 -0.114 0.000 1.060 107 Q CA -1.340 54.383 55.803 -0.134 0.000 0.826 107 Q CB 0.926 29.584 28.738 -0.134 0.000 1.169 107 Q HN -0.415 7.687 8.270 -0.294 -0.008 0.521 108 I N 4.992 125.516 120.570 -0.077 0.000 2.392 108 I HA 0.638 4.945 4.170 -0.088 -0.190 0.295 108 I C -0.854 175.315 176.117 0.087 0.000 0.985 108 I CA -1.239 60.038 61.300 -0.037 0.000 1.221 108 I CB 1.826 39.800 38.000 -0.045 0.000 1.366 108 I HN 0.284 8.448 8.210 -0.077 0.000 0.467 109 K N 7.513 128.016 120.400 0.172 0.000 2.527 109 K HA 0.304 4.871 4.320 0.411 0.000 0.260 109 K C -2.435 174.283 176.600 0.196 0.000 0.937 109 K CA -1.907 54.539 56.287 0.266 0.000 0.826 109 K CB 4.172 36.745 32.500 0.121 0.000 1.359 109 K HN 0.322 8.634 8.250 0.103 0.000 0.434 110 L N 2.114 123.353 121.223 0.028 0.000 2.456 110 L HA -0.002 4.075 4.340 -0.439 0.000 0.257 110 L C -0.898 175.882 176.870 -0.150 0.000 1.162 110 L CA 0.429 55.027 54.840 -0.405 0.000 0.808 110 L CB 0.853 42.368 42.059 -0.908 0.000 1.136 110 L HN 0.385 8.736 8.230 0.202 0.000 0.466 111 L N -0.349 120.797 121.223 -0.128 0.000 2.542 111 L HA 0.211 4.523 4.340 -0.046 0.000 0.143 111 L C -0.259 176.596 176.870 -0.025 0.000 1.489 111 L CA 1.234 56.047 54.840 -0.045 0.000 0.981 111 L CB 2.055 44.117 42.059 0.005 0.000 1.895 111 L HN 0.372 8.499 8.230 -0.171 0.000 0.488 112 E N 0.382 120.589 120.200 0.012 0.000 2.127 112 E HA 0.099 4.461 4.350 0.021 0.000 0.262 112 E C -1.677 174.965 176.600 0.070 0.000 1.144 112 E CA -0.838 55.581 56.400 0.033 0.000 1.144 112 E CB -0.314 29.410 29.700 0.041 0.000 1.297 112 E HN -0.272 8.106 8.360 0.029 0.000 0.469 113 S N 2.050 117.789 115.700 0.066 0.000 2.488 113 S HA 0.459 5.418 4.470 0.362 -0.273 0.310 113 S C -0.912 173.784 174.600 0.161 0.000 1.093 113 S CA -0.620 57.697 58.200 0.195 0.000 1.129 113 S CB 0.690 63.918 63.200 0.046 0.000 0.989 113 S HN -0.361 7.917 8.310 0.014 0.040 0.479 114 K N 6.349 126.825 120.400 0.126 0.000 2.427 114 K HA 0.375 4.764 4.320 0.114 0.000 0.252 114 K C -2.229 174.389 176.600 0.029 0.000 0.931 114 K CA -1.003 55.334 56.287 0.083 0.000 0.793 114 K CB 3.834 36.363 32.500 0.048 0.000 1.211 114 K HN 0.061 8.372 8.250 0.101 0.000 0.426 115 c N 3.788 122.427 118.600 0.065 0.000 2.456 115 c HA 0.603 5.237 4.570 -0.099 -0.123 0.325 115 c C -1.171 172.974 174.090 0.091 0.000 1.217 115 c CA -1.162 55.168 56.329 0.002 0.000 1.687 115 c CB 1.089 43.539 42.510 -0.100 0.000 2.270 115 c HN 0.604 8.920 8.230 0.143 0.000 0.499 116 Q N 0.000 119.834 119.800 0.056 0.000 2.315 116 Q HA 0.000 4.401 4.340 0.102 0.000 0.214 116 Q CA 0.000 55.845 55.803 0.070 0.000 1.022 116 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 116 Q HN 0.000 8.275 8.270 0.009 0.000 0.481