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 2kbn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEPQLTKIVD IVENGQWANL KAKVIQLWEN THESISQVGL LGDETGIIKF DATA SEQUENCE TIWKNAELPL LEQGESYLLR SVVVGEYNDR FQVQVNKNSS IEKLSEPIEV DATA SEQUENCE GLEHHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.486 4.480 0.010 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 E N 0.830 121.036 120.200 0.010 0.000 2.210 2 E HA -0.163 4.193 4.350 0.010 0.000 0.201 2 E C -2.015 174.593 176.600 0.014 0.000 1.339 2 E CA -0.110 56.296 56.400 0.011 0.000 0.699 2 E CB -1.411 28.294 29.700 0.009 0.000 1.126 2 E HN 0.060 8.426 8.360 0.009 0.000 0.355 3 P HA 0.021 4.455 4.420 0.024 0.000 0.275 3 P C -1.155 176.159 177.300 0.023 0.000 1.228 3 P CA -0.164 62.950 63.100 0.022 0.000 0.786 3 P CB 0.977 32.692 31.700 0.025 0.000 0.927 4 Q N 0.936 120.753 119.800 0.029 0.000 2.513 4 Q HA 0.103 4.457 4.340 0.022 0.000 0.227 4 Q C -0.751 175.267 176.000 0.029 0.000 1.257 4 Q CA -0.668 55.152 55.803 0.028 0.000 0.915 4 Q CB -1.655 27.104 28.738 0.035 0.000 1.507 4 Q HN 0.367 8.657 8.270 0.033 0.000 0.543 5 L N 5.752 126.988 121.223 0.022 0.000 2.397 5 L HA 0.015 4.498 4.340 0.022 -0.130 0.271 5 L C 0.704 177.584 176.870 0.017 0.000 1.148 5 L CA 0.155 55.007 54.840 0.019 0.000 0.825 5 L CB 0.260 42.327 42.059 0.013 0.000 1.117 5 L HN -0.358 7.883 8.230 0.019 0.000 0.456 6 T N 4.009 118.572 114.554 0.015 0.000 2.886 6 T HA 0.242 4.598 4.350 0.010 0.000 0.292 6 T C -1.049 173.655 174.700 0.007 0.000 1.012 6 T CA -0.786 61.320 62.100 0.010 0.000 0.982 6 T CB 2.316 71.190 68.868 0.010 0.000 1.018 6 T HN -0.032 8.218 8.240 0.015 0.000 0.451 7 K N 5.035 125.439 120.400 0.006 0.000 2.202 7 K HA -0.031 4.293 4.320 0.008 0.000 0.264 7 K C 0.383 176.988 176.600 0.009 0.000 1.010 7 K CA -0.211 56.081 56.287 0.008 0.000 0.940 7 K CB 0.807 33.312 32.500 0.008 0.000 0.983 7 K HN 0.538 8.792 8.250 0.006 0.000 0.475 8 I N 2.289 122.868 120.570 0.015 0.000 2.226 8 I HA -0.400 3.784 4.170 0.023 0.000 0.245 8 I C 2.204 178.338 176.117 0.028 0.000 1.100 8 I CA 3.765 65.080 61.300 0.025 0.000 1.374 8 I CB -0.064 37.955 38.000 0.032 0.000 1.057 8 I HN -0.047 8.172 8.210 0.014 0.000 0.413 9 V N -0.121 119.808 119.914 0.026 0.000 2.594 9 V HA -0.348 3.796 4.120 0.040 0.000 0.253 9 V C 0.467 176.571 176.094 0.016 0.000 1.069 9 V CA 2.843 65.160 62.300 0.028 0.000 1.082 9 V CB -0.131 31.706 31.823 0.024 0.000 0.680 9 V HN -0.254 7.949 8.190 0.022 0.000 0.469 10 D N -1.832 118.572 120.400 0.007 0.000 2.178 10 D HA -0.162 4.476 4.640 -0.003 0.000 0.202 10 D C 0.252 176.537 176.300 -0.025 0.000 0.974 10 D CA 1.357 55.354 54.000 -0.005 0.000 0.841 10 D CB 0.232 41.030 40.800 -0.004 0.000 0.953 10 D HN -0.511 7.724 8.370 0.009 0.140 0.478 11 I N -0.133 120.419 120.570 -0.030 0.000 2.587 11 I HA -0.275 3.832 4.170 -0.104 0.000 0.284 11 I C -0.217 175.824 176.117 -0.125 0.000 1.134 11 I CA 1.139 62.389 61.300 -0.084 0.000 1.410 11 I CB -0.349 37.612 38.000 -0.065 0.000 1.392 11 I HN -0.582 7.498 8.210 -0.011 0.123 0.545 12 V N -1.016 118.769 119.914 -0.214 0.000 3.544 12 V HA 0.206 4.187 4.120 -0.231 0.000 0.298 12 V C -1.109 174.742 176.094 -0.404 0.000 1.580 12 V CA -0.842 61.313 62.300 -0.242 0.000 1.122 12 V CB 1.292 33.072 31.823 -0.072 0.000 0.951 12 V HN 0.146 8.211 8.190 -0.207 0.000 0.448 13 E N 0.839 120.757 120.200 -0.469 0.000 2.272 13 E HA 0.195 4.335 4.350 -0.350 0.000 0.269 13 E C -1.407 174.925 176.600 -0.446 0.000 0.877 13 E CA -1.214 54.958 56.400 -0.380 0.000 0.755 13 E CB 2.879 32.476 29.700 -0.172 0.000 1.192 13 E HN -0.319 7.791 8.360 -0.417 0.000 0.422 14 N N 4.215 122.722 118.700 -0.323 0.000 2.513 14 N HA -0.139 4.464 4.740 -0.229 0.000 0.274 14 N C 0.691 176.139 175.510 -0.103 0.000 1.189 14 N CA 0.272 53.222 53.050 -0.166 0.000 0.975 14 N CB -0.204 38.320 38.487 0.061 0.000 1.157 14 N HN 0.327 8.574 8.380 -0.221 0.000 0.465 15 G N 0.778 109.502 108.800 -0.127 0.000 2.184 15 G HA2 -0.418 3.411 3.960 -0.219 0.000 0.264 15 G HA3 -0.418 3.530 3.960 -0.020 0.000 0.264 15 G C -0.752 174.032 174.900 -0.193 0.000 0.975 15 G CA 0.294 45.312 45.100 -0.138 0.000 0.642 15 G HN 0.496 8.599 8.290 -0.135 0.105 0.536 16 Q N 0.150 119.829 119.800 -0.201 0.000 2.297 16 Q HA -0.091 4.264 4.340 0.025 0.000 0.267 16 Q C -0.622 175.251 176.000 -0.211 0.000 1.006 16 Q CA -0.166 55.569 55.803 -0.112 0.000 0.896 16 Q CB 0.885 29.555 28.738 -0.113 0.000 1.186 16 Q HN -0.660 7.408 8.270 -0.209 0.076 0.392 17 W N 5.178 126.470 121.300 -0.013 0.000 2.417 17 W HA 0.697 5.595 4.660 0.005 -0.235 0.317 17 W C -0.565 175.953 176.519 -0.003 0.000 1.121 17 W CA -0.694 56.649 57.345 -0.003 0.000 1.208 17 W CB 1.431 30.889 29.460 -0.003 0.000 1.253 17 W HN 0.080 8.459 8.180 0.331 0.000 0.533 18 A N 2.869 125.810 122.820 0.202 0.000 2.415 18 A HA 0.226 4.629 4.320 0.139 0.000 0.294 18 A C -2.672 174.970 177.584 0.095 0.000 1.019 18 A CA -0.135 51.977 52.037 0.125 0.000 0.603 18 A CB 2.010 21.050 19.000 0.066 0.000 1.382 18 A HN 0.267 8.531 8.150 0.190 0.000 0.483 19 N N -2.269 116.472 118.700 0.069 0.000 2.456 19 N HA 0.538 5.402 4.740 0.066 -0.085 0.296 19 N C -1.842 173.689 175.510 0.034 0.000 1.102 19 N CA -0.761 52.323 53.050 0.056 0.000 0.924 19 N CB 2.645 41.163 38.487 0.051 0.000 1.186 19 N HN -0.096 8.321 8.380 0.062 0.000 0.492 20 L N 1.246 122.486 121.223 0.028 0.000 2.436 20 L HA 0.474 4.821 4.340 0.012 0.000 0.268 20 L C -1.993 174.882 176.870 0.009 0.000 0.974 20 L CA -0.791 54.056 54.840 0.013 0.000 0.826 20 L CB 4.376 46.439 42.059 0.006 0.000 1.291 20 L HN 0.284 8.534 8.230 0.034 0.000 0.406 21 K N 6.767 127.168 120.400 0.003 0.000 2.221 21 K HA 0.633 5.103 4.320 0.007 -0.146 0.258 21 K C -1.645 174.945 176.600 -0.016 0.000 0.944 21 K CA -1.175 55.111 56.287 -0.001 0.000 0.823 21 K CB 2.120 34.620 32.500 -0.001 0.000 1.113 21 K HN 0.213 8.465 8.250 0.003 0.000 0.431 22 A N 4.256 127.061 122.820 -0.025 0.000 2.581 22 A HA 0.355 4.656 4.320 -0.032 0.000 0.290 22 A C -3.116 174.442 177.584 -0.043 0.000 1.119 22 A CA -0.676 51.336 52.037 -0.041 0.000 0.670 22 A CB 3.551 22.511 19.000 -0.067 0.000 1.280 22 A HN 0.054 8.197 8.150 -0.012 0.000 0.425 23 K N -0.361 120.012 120.400 -0.045 0.000 2.164 23 K HA 0.403 4.699 4.320 -0.040 0.000 0.258 23 K C -1.024 175.557 176.600 -0.032 0.000 0.951 23 K CA -2.106 54.159 56.287 -0.037 0.000 0.844 23 K CB 3.095 35.575 32.500 -0.035 0.000 1.099 23 K HN 0.098 8.324 8.250 -0.040 0.000 0.435 24 V N 5.541 125.456 119.914 0.003 0.000 2.455 24 V HA -0.155 3.932 4.120 -0.056 0.000 0.273 24 V C -0.439 175.669 176.094 0.023 0.000 1.045 24 V CA 1.369 63.673 62.300 0.006 0.000 0.976 24 V CB -0.101 31.765 31.823 0.072 0.000 0.993 24 V HN -0.292 7.915 8.190 0.027 0.000 0.475 25 I N 8.427 129.020 120.570 0.038 0.000 2.834 25 I HA -0.031 4.153 4.170 0.024 0.000 0.239 25 I C 0.064 176.202 176.117 0.036 0.000 1.073 25 I CA 1.528 62.853 61.300 0.041 0.000 1.459 25 I CB 1.066 39.101 38.000 0.059 0.000 1.288 25 I HN -0.365 7.874 8.210 0.049 0.000 0.455 26 Q N -3.273 116.567 119.800 0.066 0.000 2.340 26 Q HA 0.279 4.572 4.340 -0.079 0.000 0.276 26 Q C -2.303 173.704 176.000 0.011 0.000 1.048 26 Q CA -0.983 54.809 55.803 -0.017 0.000 0.832 26 Q CB 4.033 32.761 28.738 -0.018 0.000 1.373 26 Q HN -0.618 7.724 8.270 0.121 0.000 0.409 27 L N -1.424 119.710 121.223 -0.149 0.000 2.386 27 L HA 0.465 4.837 4.340 0.053 0.000 0.271 27 L C -1.008 175.670 176.870 -0.319 0.000 0.993 27 L CA -1.159 53.630 54.840 -0.085 0.000 0.819 27 L CB 1.850 43.914 42.059 0.009 0.000 1.294 27 L HN 0.072 8.150 8.230 -0.252 0.000 0.414 28 W N 2.585 123.843 121.300 -0.069 0.000 2.529 28 W HA 0.274 4.910 4.660 -0.041 0.000 0.321 28 W C -0.516 175.953 176.519 -0.084 0.000 1.047 28 W CA -1.081 56.225 57.345 -0.066 0.000 1.216 28 W CB 1.888 31.305 29.460 -0.071 0.000 1.357 28 W HN 0.949 9.118 8.180 0.165 0.110 0.489 29 E N 2.989 123.269 120.200 0.133 0.000 2.360 29 E HA -0.089 4.267 4.350 0.011 0.000 0.269 29 E C -0.849 175.790 176.600 0.066 0.000 1.022 29 E CA 0.064 56.497 56.400 0.056 0.000 0.887 29 E CB 0.493 30.214 29.700 0.035 0.000 0.990 29 E HN 0.298 8.736 8.360 0.130 0.000 0.426 30 N N 4.437 123.146 118.700 0.015 0.000 2.421 30 N HA 0.130 4.886 4.740 0.027 0.000 0.285 30 N C 0.033 175.560 175.510 0.028 0.000 1.027 30 N CA -0.291 52.767 53.050 0.013 0.000 0.918 30 N CB 1.380 39.846 38.487 -0.035 0.000 1.152 30 N HN -0.254 8.119 8.380 -0.012 0.000 0.485 31 T N 3.013 117.589 114.554 0.035 0.000 3.129 31 T HA -0.090 4.272 4.350 0.019 0.000 0.251 31 T C 0.239 174.957 174.700 0.030 0.000 1.117 31 T CA -0.426 61.687 62.100 0.022 0.000 1.034 31 T CB 0.417 69.286 68.868 0.002 0.000 0.968 31 T HN 0.199 8.459 8.240 0.034 0.000 0.526 32 H N 2.929 121.981 119.070 -0.030 0.000 2.610 32 H HA 0.056 4.604 4.556 -0.013 0.000 0.336 32 H C 0.050 175.367 175.328 -0.018 0.000 1.087 32 H CA 0.331 56.363 56.048 -0.026 0.000 1.405 32 H CB 1.545 31.281 29.762 -0.044 0.000 1.460 32 H HN -0.127 8.524 8.280 0.132 -0.293 0.538 33 E N 5.174 125.592 120.200 0.364 0.000 2.106 33 E HA -0.278 4.151 4.350 0.132 0.000 0.192 33 E C 1.750 178.489 176.600 0.231 0.000 0.984 33 E CA 3.007 59.547 56.400 0.233 0.000 0.806 33 E CB 0.245 30.044 29.700 0.165 0.000 0.750 33 E HN 0.496 8.977 8.360 0.202 0.000 0.458 34 S N 0.222 116.100 115.700 0.296 0.000 2.336 34 S HA -0.240 4.333 4.470 0.172 0.000 0.214 34 S C 0.320 174.867 174.600 -0.089 0.000 1.032 34 S CA 3.220 61.460 58.200 0.067 0.000 1.001 34 S CB 0.369 63.510 63.200 -0.099 0.000 0.953 34 S HN -0.282 8.499 8.310 0.785 0.000 0.430 35 I N 1.684 122.044 120.570 -0.349 0.000 2.588 35 I HA -0.263 3.479 4.170 -0.714 0.000 0.283 35 I C -0.601 175.382 176.117 -0.223 0.000 1.119 35 I CA 1.043 62.063 61.300 -0.467 0.000 1.419 35 I CB 0.288 37.985 38.000 -0.506 0.000 1.394 35 I HN -0.607 7.277 8.210 -0.542 0.000 0.562 36 S N 5.000 120.560 115.700 -0.232 0.000 2.370 36 S HA 0.054 4.487 4.470 -0.062 0.000 0.214 36 S C -0.569 173.954 174.600 -0.128 0.000 1.033 36 S CA 1.587 59.716 58.200 -0.118 0.000 0.941 36 S CB 1.982 65.132 63.200 -0.082 0.000 0.886 36 S HN -0.062 8.043 8.310 -0.342 0.000 0.521 37 Q N -2.504 117.183 119.800 -0.189 0.000 2.456 37 Q HA 0.495 4.761 4.340 -0.124 0.000 0.283 37 Q C -2.427 173.373 176.000 -0.334 0.000 1.084 37 Q CA -0.961 54.731 55.803 -0.185 0.000 0.801 37 Q CB 5.118 33.779 28.738 -0.128 0.000 1.434 37 Q HN -0.830 7.299 8.270 -0.236 0.000 0.419 38 V N 0.603 120.331 119.914 -0.310 0.000 2.888 38 V HA 0.896 4.721 4.120 -0.760 -0.161 0.309 38 V C -2.466 173.409 176.094 -0.366 0.000 1.114 38 V CA -2.897 59.121 62.300 -0.471 0.000 0.940 38 V CB 3.661 35.299 31.823 -0.309 0.000 1.021 38 V HN 0.174 8.265 8.190 -0.164 0.000 0.426 39 G N 4.773 113.220 108.800 -0.588 0.000 2.578 39 G HA2 0.754 4.813 3.960 0.164 0.000 0.302 39 G HA3 0.754 4.899 3.960 0.108 -0.121 0.302 39 G C -3.201 171.805 174.900 0.177 0.000 1.243 39 G CA 0.467 45.544 45.100 -0.039 0.000 0.843 39 G HN -0.190 7.483 8.290 -1.027 0.000 0.486 40 L N -5.170 116.300 121.223 0.412 0.000 2.388 40 L HA 0.803 5.495 4.340 0.368 -0.131 0.264 40 L C -2.017 175.004 176.870 0.251 0.000 0.998 40 L CA -1.025 54.012 54.840 0.328 0.000 0.817 40 L CB 3.590 45.750 42.059 0.170 0.000 1.338 40 L HN -0.301 8.162 8.230 0.389 0.000 0.414 41 L N -1.043 120.246 121.223 0.111 0.000 2.341 41 L HA 0.813 5.250 4.340 -0.041 -0.121 0.278 41 L C 0.430 177.300 176.870 0.000 0.000 1.005 41 L CA -1.906 52.912 54.840 -0.037 0.000 0.818 41 L CB 2.411 44.352 42.059 -0.198 0.000 1.259 41 L HN 0.508 8.821 8.230 0.138 0.000 0.418 42 G N 0.858 109.658 108.800 -0.001 0.000 2.572 42 G HA2 0.205 4.176 3.960 0.019 0.000 0.261 42 G HA3 0.205 4.169 3.960 0.007 0.000 0.261 42 G C -2.172 172.725 174.900 -0.005 0.000 1.197 42 G CA -0.523 44.581 45.100 0.007 0.000 0.870 42 G HN 0.512 8.797 8.290 -0.008 0.000 0.548 43 D N 0.480 120.881 120.400 0.002 0.000 2.720 43 D HA 0.054 4.689 4.640 -0.008 0.000 0.239 43 D C -0.478 175.824 176.300 0.003 0.000 1.218 43 D CA -0.320 53.679 54.000 -0.002 0.000 0.748 43 D CB 2.734 43.534 40.800 -0.001 0.000 1.387 43 D HN -0.674 7.701 8.370 0.008 0.000 0.438 44 E N 3.605 123.805 120.200 0.001 0.000 2.333 44 E HA -0.331 4.022 4.350 0.004 0.000 0.198 44 E C 0.150 176.755 176.600 0.008 0.000 1.007 44 E CA 2.969 59.371 56.400 0.004 0.000 0.845 44 E CB 0.154 29.854 29.700 0.001 0.000 0.766 44 E HN 0.627 8.985 8.360 -0.002 0.000 0.507 45 T N -8.479 106.080 114.554 0.009 0.000 3.081 45 T HA -0.018 4.340 4.350 0.013 0.000 0.250 45 T C 0.078 174.789 174.700 0.019 0.000 1.100 45 T CA -0.849 61.259 62.100 0.014 0.000 1.038 45 T CB 0.221 69.097 68.868 0.014 0.000 0.962 45 T HN -0.394 8.106 8.240 0.007 -0.256 0.516 46 G N 1.162 109.974 108.800 0.019 0.000 2.260 46 G HA2 -0.123 3.851 3.960 0.024 0.000 0.250 46 G HA3 -0.123 3.855 3.960 0.030 0.000 0.250 46 G C -2.969 171.947 174.900 0.027 0.000 1.340 46 G CA -0.544 44.572 45.100 0.025 0.000 1.056 46 G HN -0.329 7.773 8.290 0.015 0.198 0.471 47 I N -0.220 120.372 120.570 0.035 0.000 2.509 47 I HA 0.610 4.997 4.170 0.034 -0.197 0.293 47 I C -1.752 174.395 176.117 0.050 0.000 1.020 47 I CA -1.292 60.033 61.300 0.041 0.000 1.088 47 I CB 3.474 41.502 38.000 0.046 0.000 1.267 47 I HN -0.031 8.202 8.210 0.038 0.000 0.430 48 I N 5.155 125.759 120.570 0.056 0.000 2.545 48 I HA 0.420 4.631 4.170 0.069 0.000 0.292 48 I C -2.433 173.750 176.117 0.110 0.000 1.040 48 I CA -2.534 58.809 61.300 0.071 0.000 1.068 48 I CB 4.362 42.399 38.000 0.062 0.000 1.251 48 I HN 0.367 8.607 8.210 0.049 0.000 0.424 49 K N 7.131 127.580 120.400 0.081 0.000 2.144 49 K HA 0.409 4.973 4.320 0.168 -0.143 0.270 49 K C -0.830 175.875 176.600 0.175 0.000 1.005 49 K CA -0.421 55.910 56.287 0.074 0.000 0.932 49 K CB 1.250 33.645 32.500 -0.175 0.000 1.021 49 K HN 0.552 8.830 8.250 0.047 0.000 0.462 50 F N -0.470 119.421 119.950 -0.098 0.000 2.613 50 F HA 0.831 5.462 4.527 -0.065 -0.143 0.310 50 F C -2.155 173.574 175.800 -0.117 0.000 1.085 50 F CA -2.500 55.452 58.000 -0.079 0.000 0.945 50 F CB 3.164 42.138 39.000 -0.044 0.000 1.298 50 F HN 0.150 8.520 8.300 0.116 0.000 0.455 51 T N 2.881 117.274 114.554 -0.269 0.000 2.881 51 T HA 0.512 4.620 4.350 -0.658 -0.152 0.290 51 T C -1.190 173.298 174.700 -0.354 0.000 1.000 51 T CA -0.394 61.419 62.100 -0.478 0.000 0.978 51 T CB 2.850 71.425 68.868 -0.488 0.000 0.997 51 T HN 0.093 8.326 8.240 -0.012 0.000 0.443 52 I N 3.837 124.187 120.570 -0.366 0.000 2.315 52 I HA 0.109 4.275 4.170 -0.006 0.000 0.291 52 I C -1.333 174.622 176.117 -0.270 0.000 1.006 52 I CA -2.250 58.952 61.300 -0.164 0.000 1.265 52 I CB -0.033 37.931 38.000 -0.060 0.000 1.387 52 I HN 0.153 8.101 8.210 -0.438 0.000 0.475 53 W N 6.772 128.069 121.300 -0.007 0.000 2.315 53 W HA 0.092 4.736 4.660 -0.026 0.000 0.316 53 W C 1.525 178.044 176.519 0.000 0.000 1.211 53 W CA -0.833 56.506 57.345 -0.010 0.000 1.201 53 W CB 0.664 30.124 29.460 -0.001 0.000 1.184 53 W HN -0.078 8.252 8.180 0.251 0.000 0.544 54 K N 4.709 125.248 120.400 0.230 0.000 2.097 54 K HA -0.418 3.958 4.320 0.094 0.000 0.206 54 K C 1.613 178.300 176.600 0.145 0.000 1.049 54 K CA 4.368 60.739 56.287 0.140 0.000 0.933 54 K CB -0.395 32.173 32.500 0.114 0.000 0.717 54 K HN 0.285 8.687 8.250 0.253 0.000 0.442 55 N N -3.714 115.095 118.700 0.181 0.000 2.430 55 N HA -0.256 4.537 4.740 0.087 0.000 0.186 55 N C 0.675 176.247 175.510 0.104 0.000 1.032 55 N CA 1.996 55.115 53.050 0.114 0.000 0.893 55 N CB -1.813 36.723 38.487 0.081 0.000 0.957 55 N HN 0.112 8.632 8.380 0.256 0.014 0.442 56 A N -1.042 121.861 122.820 0.138 0.000 1.930 56 A HA -0.088 4.399 4.320 0.099 -0.107 0.217 56 A C 0.091 177.721 177.584 0.076 0.000 1.175 56 A CA 1.130 53.233 52.037 0.111 0.000 0.627 56 A CB 0.563 19.646 19.000 0.138 0.000 0.815 56 A HN -0.457 7.628 8.150 0.190 0.179 0.443 57 E N -4.427 115.815 120.200 0.071 0.000 2.360 57 E HA -0.320 4.057 4.350 0.045 0.000 0.238 57 E C -1.172 175.451 176.600 0.038 0.000 1.186 57 E CA 1.039 57.468 56.400 0.049 0.000 0.719 57 E CB -3.039 26.687 29.700 0.043 0.000 1.236 57 E HN -0.270 8.043 8.360 0.085 0.098 0.386 58 L N -1.309 119.936 121.223 0.037 0.000 2.334 58 L HA 0.390 4.742 4.340 0.021 0.000 0.272 58 L C -2.018 174.854 176.870 0.003 0.000 1.020 58 L CA -2.872 51.981 54.840 0.021 0.000 0.812 58 L CB 0.427 42.499 42.059 0.023 0.000 1.264 58 L HN -0.347 7.908 8.230 0.046 0.003 0.439 59 P HA -0.036 4.379 4.420 -0.010 0.000 0.266 59 P C -1.358 175.913 177.300 -0.049 0.000 1.193 59 P CA 0.006 63.093 63.100 -0.022 0.000 0.770 59 P CB 0.363 32.051 31.700 -0.020 0.000 0.836 60 L N 0.312 121.511 121.223 -0.040 0.000 2.456 60 L HA -0.108 4.207 4.340 -0.041 0.000 0.272 60 L C 0.609 177.416 176.870 -0.105 0.000 1.189 60 L CA -0.333 54.477 54.840 -0.050 0.000 0.846 60 L CB 0.334 42.377 42.059 -0.026 0.000 1.111 60 L HN -0.216 8.000 8.230 -0.024 0.000 0.475 61 L N 2.044 123.186 121.223 -0.134 0.000 2.397 61 L HA 0.008 4.027 4.340 -0.535 0.000 0.271 61 L C -0.257 176.568 176.870 -0.075 0.000 1.148 61 L CA -0.075 54.599 54.840 -0.277 0.000 0.825 61 L CB 0.183 42.077 42.059 -0.274 0.000 1.117 61 L HN 0.209 8.396 8.230 -0.071 0.000 0.456 62 E N 2.054 122.282 120.200 0.048 0.000 2.242 62 E HA 0.104 4.491 4.350 0.061 0.000 0.275 62 E C -1.298 175.394 176.600 0.154 0.000 1.002 62 E CA -1.281 55.198 56.400 0.131 0.000 0.841 62 E CB 2.018 31.826 29.700 0.180 0.000 1.109 62 E HN -0.215 8.174 8.360 0.049 0.000 0.394 63 Q N 5.218 125.061 119.800 0.072 0.000 2.314 63 Q HA -0.255 4.120 4.340 0.059 0.000 0.258 63 Q C 0.830 176.851 176.000 0.034 0.000 0.954 63 Q CA 1.349 57.179 55.803 0.045 0.000 0.890 63 Q CB 0.348 29.086 28.738 0.000 0.000 1.210 63 Q HN 0.385 8.681 8.270 0.043 0.000 0.410 64 G N 5.862 114.675 108.800 0.022 0.000 2.143 64 G HA2 -0.490 3.463 3.960 -0.011 0.000 0.249 64 G HA3 -0.490 3.465 3.960 -0.009 0.000 0.249 64 G C -1.355 173.527 174.900 -0.030 0.000 0.981 64 G CA -0.116 44.980 45.100 -0.006 0.000 0.665 64 G HN 0.379 8.685 8.290 0.028 0.000 0.528 65 E N 0.149 120.334 120.200 -0.025 0.000 2.238 65 E HA 0.314 4.556 4.350 -0.181 0.000 0.267 65 E C -1.491 174.920 176.600 -0.316 0.000 0.887 65 E CA -1.924 54.369 56.400 -0.178 0.000 0.769 65 E CB 3.784 33.367 29.700 -0.195 0.000 1.187 65 E HN -0.850 7.486 8.360 0.045 0.051 0.416 66 S N 1.918 117.360 115.700 -0.430 0.000 2.610 66 S HA 0.405 4.886 4.470 -0.188 -0.123 0.273 66 S C -0.771 173.413 174.600 -0.692 0.000 1.274 66 S CA -1.168 56.816 58.200 -0.361 0.000 1.023 66 S CB 1.166 64.238 63.200 -0.214 0.000 0.962 66 S HN 0.568 8.651 8.310 -0.378 0.000 0.523 67 Y N -2.430 117.833 120.300 -0.063 0.000 2.562 67 Y HA 0.524 5.226 4.550 -0.038 -0.175 0.345 67 Y C -1.689 174.181 175.900 -0.050 0.000 1.045 67 Y CA -0.682 57.385 58.100 -0.055 0.000 1.028 67 Y CB 4.991 43.408 38.460 -0.072 0.000 1.297 67 Y HN -0.015 8.250 8.280 -0.024 0.000 0.463 68 L N 1.008 122.317 121.223 0.143 0.000 2.287 68 L HA 0.389 4.758 4.340 0.048 0.000 0.287 68 L C -2.082 174.833 176.870 0.074 0.000 1.022 68 L CA -1.040 53.844 54.840 0.073 0.000 0.814 68 L CB 2.406 44.495 42.059 0.049 0.000 1.217 68 L HN 0.003 8.349 8.230 0.192 0.000 0.420 69 L N 6.896 128.150 121.223 0.051 0.000 2.295 69 L HA 0.730 5.308 4.340 0.053 -0.206 0.285 69 L C -0.507 176.397 176.870 0.057 0.000 1.035 69 L CA -1.365 53.504 54.840 0.048 0.000 0.806 69 L CB 1.323 43.399 42.059 0.030 0.000 1.214 69 L HN 0.545 8.798 8.230 0.038 0.000 0.426 70 R N 2.125 122.667 120.500 0.070 0.000 2.686 70 R HA 0.361 4.936 4.340 0.079 -0.188 0.286 70 R C -0.686 175.685 176.300 0.118 0.000 0.969 70 R CA -1.339 54.810 56.100 0.082 0.000 0.898 70 R CB 3.446 33.786 30.300 0.067 0.000 1.183 70 R HN -0.042 8.270 8.270 0.071 0.000 0.456 71 S N 1.702 117.495 115.700 0.156 0.000 3.697 71 S HA -0.297 4.366 4.470 0.323 0.000 0.388 71 S C -1.565 173.243 174.600 0.347 0.000 0.941 71 S CA 1.356 59.715 58.200 0.264 0.000 1.247 71 S CB -1.193 62.117 63.200 0.185 0.000 0.904 71 S HN 0.690 9.456 8.310 0.137 -0.374 0.518 72 V N -4.440 115.616 119.914 0.237 0.000 3.019 72 V HA 0.450 4.614 4.120 0.073 0.000 0.317 72 V C -2.365 173.521 176.094 -0.347 0.000 1.094 72 V CA -3.067 59.252 62.300 0.031 0.000 1.000 72 V CB 2.176 34.009 31.823 0.016 0.000 1.060 72 V HN -0.630 7.683 8.190 0.205 0.000 0.443 73 V N 0.667 120.193 119.914 -0.648 0.000 2.604 73 V HA 0.512 4.067 4.120 -1.240 -0.179 0.305 73 V C -1.432 174.391 176.094 -0.452 0.000 1.043 73 V CA -2.960 58.710 62.300 -1.050 0.000 0.888 73 V CB 3.507 34.386 31.823 -1.574 0.000 0.995 73 V HN -0.447 7.509 8.190 -0.391 0.000 0.429 74 V N 8.928 128.626 119.914 -0.360 0.000 2.488 74 V HA 0.317 4.550 4.120 -0.066 -0.152 0.277 74 V C -0.356 175.707 176.094 -0.051 0.000 1.046 74 V CA 0.012 62.230 62.300 -0.137 0.000 0.986 74 V CB 0.472 32.209 31.823 -0.144 0.000 0.989 74 V HN -0.158 7.755 8.190 -0.460 0.000 0.475 75 G N 7.078 115.922 108.800 0.074 0.000 2.488 75 G HA2 0.345 4.358 3.960 0.089 0.000 0.318 75 G HA3 0.345 4.403 3.960 0.163 0.000 0.318 75 G C -2.211 172.851 174.900 0.270 0.000 1.188 75 G CA -1.802 43.383 45.100 0.142 0.000 0.944 75 G HN 0.852 9.088 8.290 0.094 0.110 0.495 76 E N 0.125 120.468 120.200 0.239 0.000 2.167 76 E HA -0.037 4.539 4.350 0.378 0.000 0.284 76 E C -1.380 175.315 176.600 0.158 0.000 1.016 76 E CA 0.239 56.781 56.400 0.236 0.000 0.817 76 E CB 0.785 30.580 29.700 0.158 0.000 1.080 76 E HN 0.176 8.643 8.360 0.179 0.000 0.397 77 Y N 7.589 127.832 120.300 -0.096 0.000 2.349 77 Y HA 0.138 4.650 4.550 -0.062 0.000 0.324 77 Y C -1.927 173.858 175.900 -0.191 0.000 1.005 77 Y CA -0.693 57.342 58.100 -0.109 0.000 1.240 77 Y CB 2.010 40.427 38.460 -0.072 0.000 1.117 77 Y HN -0.174 8.071 8.280 -0.058 0.000 0.463 78 N N 5.638 123.981 118.700 -0.595 0.000 1.150 78 N HA -0.544 3.977 4.740 -0.365 0.000 0.130 78 N C -0.698 174.626 175.510 -0.311 0.000 0.650 78 N CA 1.884 54.661 53.050 -0.456 0.000 0.910 78 N CB -0.553 37.600 38.487 -0.557 0.000 1.255 78 N HN 0.466 8.498 8.380 -0.581 0.000 0.537 79 D N 1.706 121.960 120.400 -0.244 0.000 2.350 79 D HA 0.079 4.581 4.640 -0.231 0.000 0.213 79 D C -0.519 175.594 176.300 -0.311 0.000 1.031 79 D CA 0.852 54.718 54.000 -0.222 0.000 0.861 79 D CB 0.303 41.029 40.800 -0.122 0.000 0.926 79 D HN 0.105 8.349 8.370 -0.210 0.000 0.520 80 R N -2.081 118.245 120.500 -0.290 0.000 3.055 80 R HA 0.230 4.382 4.340 -0.314 0.000 0.231 80 R C -2.070 173.884 176.300 -0.578 0.000 1.443 80 R CA -1.537 54.385 56.100 -0.296 0.000 1.063 80 R CB 3.539 33.847 30.300 0.013 0.000 1.514 80 R HN -0.246 7.863 8.270 -0.174 0.057 0.510 81 F N -3.842 116.178 119.950 0.117 0.000 2.603 81 F HA 0.632 5.334 4.527 0.129 -0.098 0.317 81 F C -1.024 174.808 175.800 0.055 0.000 1.066 81 F CA -1.593 56.463 58.000 0.094 0.000 0.941 81 F CB 3.877 42.907 39.000 0.049 0.000 1.291 81 F HN 0.034 8.414 8.300 0.133 0.000 0.472 82 Q N -2.036 117.912 119.800 0.247 0.000 2.553 82 Q HA 0.713 5.201 4.340 0.101 -0.087 0.293 82 Q C -1.802 174.267 176.000 0.115 0.000 1.038 82 Q CA -1.937 53.934 55.803 0.113 0.000 0.777 82 Q CB 4.633 33.363 28.738 -0.014 0.000 1.487 82 Q HN 0.190 8.648 8.270 0.313 0.000 0.426 83 V N -5.052 114.927 119.914 0.108 0.000 2.427 83 V HA 0.507 4.776 4.120 0.034 -0.129 0.286 83 V C -1.376 174.796 176.094 0.130 0.000 1.034 83 V CA -2.321 60.029 62.300 0.085 0.000 0.893 83 V CB 1.434 33.301 31.823 0.074 0.000 0.982 83 V HN 0.093 8.362 8.190 0.131 0.000 0.452 84 Q N 5.545 125.419 119.800 0.122 0.000 2.290 84 Q HA 0.517 5.175 4.340 0.282 -0.149 0.259 84 Q C -0.498 175.649 176.000 0.245 0.000 0.941 84 Q CA -1.216 54.751 55.803 0.272 0.000 0.912 84 Q CB 2.646 31.620 28.738 0.394 0.000 1.244 84 Q HN 0.164 8.457 8.270 0.037 0.000 0.441 85 V N 5.094 125.195 119.914 0.311 0.000 2.465 85 V HA 0.023 4.246 4.120 0.173 0.000 0.279 85 V C -1.466 174.805 176.094 0.294 0.000 1.045 85 V CA 0.184 62.627 62.300 0.238 0.000 0.938 85 V CB 0.313 32.249 31.823 0.189 0.000 0.986 85 V HN -0.139 8.240 8.190 0.316 0.000 0.467 86 N N 6.683 125.499 118.700 0.194 0.000 2.761 86 N HA 0.494 5.348 4.740 0.190 0.000 0.283 86 N C 0.214 175.798 175.510 0.122 0.000 1.377 86 N CA -2.185 50.958 53.050 0.155 0.000 0.791 86 N CB 2.289 40.833 38.487 0.094 0.000 1.540 86 N HN -0.292 8.187 8.380 0.165 0.000 0.539 87 K N -3.821 116.636 120.400 0.095 0.000 2.103 87 K HA -0.412 3.952 4.320 0.073 0.000 0.207 87 K C -0.094 176.551 176.600 0.074 0.000 1.048 87 K CA 2.470 58.801 56.287 0.074 0.000 0.930 87 K CB -0.635 31.898 32.500 0.054 0.000 0.716 87 K HN 0.343 8.643 8.250 0.084 0.000 0.444 88 N N -1.578 117.175 118.700 0.088 0.000 2.166 88 N HA -0.120 4.655 4.740 0.059 0.000 0.186 88 N C 0.523 176.101 175.510 0.113 0.000 1.019 88 N CA 1.408 54.513 53.050 0.091 0.000 0.856 88 N CB -0.069 38.486 38.487 0.114 0.000 0.993 88 N HN -0.271 8.188 8.380 0.094 -0.023 0.426 89 S N -0.138 115.646 115.700 0.140 0.000 2.589 89 S HA 0.165 4.992 4.470 0.148 -0.268 0.265 89 S C -0.071 174.583 174.600 0.091 0.000 1.342 89 S CA 0.649 58.928 58.200 0.132 0.000 1.005 89 S CB 0.907 64.188 63.200 0.135 0.000 0.909 89 S HN -0.096 8.604 8.310 0.149 -0.300 0.555 90 S N 0.681 116.428 115.700 0.079 0.000 2.570 90 S HA 0.302 4.804 4.470 0.054 0.000 0.286 90 S C -1.332 173.300 174.600 0.053 0.000 1.099 90 S CA -0.347 57.889 58.200 0.059 0.000 0.913 90 S CB 3.776 67.010 63.200 0.055 0.000 1.085 90 S HN -0.120 8.241 8.310 0.086 0.000 0.480 91 I N 2.331 122.927 120.570 0.043 0.000 2.498 91 I HA 0.465 4.857 4.170 0.058 -0.187 0.290 91 I C -0.889 175.280 176.117 0.087 0.000 1.032 91 I CA -1.082 60.244 61.300 0.044 0.000 1.073 91 I CB 3.081 41.062 38.000 -0.033 0.000 1.251 91 I HN 0.301 8.534 8.210 0.040 0.000 0.426 92 E N 5.795 126.084 120.200 0.149 0.000 2.248 92 E HA 0.372 4.799 4.350 0.129 0.000 0.267 92 E C -1.763 174.980 176.600 0.238 0.000 0.877 92 E CA -2.527 53.964 56.400 0.151 0.000 0.759 92 E CB 3.335 33.086 29.700 0.085 0.000 1.182 92 E HN -0.083 8.375 8.360 0.163 0.000 0.418 93 K N 5.204 125.721 120.400 0.195 0.000 2.339 93 K HA 0.021 4.268 4.320 -0.121 0.000 0.286 93 K C -0.439 176.108 176.600 -0.089 0.000 1.050 93 K CA 0.072 56.383 56.287 0.039 0.000 0.956 93 K CB 0.509 33.059 32.500 0.084 0.000 0.990 93 K HN 0.296 8.641 8.250 0.158 0.000 0.475 94 L N 5.821 126.910 121.223 -0.222 0.000 2.309 94 L HA 0.317 4.608 4.340 -0.082 0.000 0.282 94 L C 0.171 176.954 176.870 -0.146 0.000 1.036 94 L CA -0.824 53.930 54.840 -0.143 0.000 0.806 94 L CB 1.517 43.493 42.059 -0.139 0.000 1.220 94 L HN -0.169 7.800 8.230 -0.436 0.000 0.429 95 S N 1.333 116.979 115.700 -0.089 0.000 2.562 95 S HA -0.114 4.305 4.470 -0.085 0.000 0.221 95 S C -0.684 173.873 174.600 -0.071 0.000 0.975 95 S CA 1.761 59.916 58.200 -0.074 0.000 0.918 95 S CB 0.335 63.507 63.200 -0.046 0.000 0.772 95 S HN 0.542 8.812 8.310 -0.066 0.000 0.531 96 E N 0.544 120.699 120.200 -0.074 0.000 2.129 96 E HA 0.353 4.673 4.350 -0.051 0.000 0.268 96 E C -2.164 174.390 176.600 -0.077 0.000 0.900 96 E CA -3.414 52.950 56.400 -0.060 0.000 0.755 96 E CB 0.248 29.922 29.700 -0.042 0.000 1.117 96 E HN -0.374 7.866 8.360 -0.082 0.071 0.410 97 P HA -0.016 4.343 4.420 -0.103 0.000 0.276 97 P C -1.223 176.044 177.300 -0.055 0.000 1.252 97 P CA -1.372 61.683 63.100 -0.076 0.000 0.802 97 P CB 0.777 32.438 31.700 -0.065 0.000 1.035 98 I N -0.366 120.173 120.570 -0.051 0.000 2.342 98 I HA 0.016 4.167 4.170 -0.030 0.000 0.291 98 I C -0.298 175.803 176.117 -0.026 0.000 1.010 98 I CA -1.885 59.395 61.300 -0.034 0.000 1.308 98 I CB -0.619 37.362 38.000 -0.033 0.000 1.400 98 I HN -0.037 8.137 8.210 -0.060 0.000 0.488 99 E N 7.953 128.142 120.200 -0.018 0.000 2.152 99 E HA 0.059 4.398 4.350 -0.018 0.000 0.285 99 E C -0.099 176.495 176.600 -0.009 0.000 1.043 99 E CA -0.036 56.355 56.400 -0.014 0.000 0.839 99 E CB -0.110 29.586 29.700 -0.007 0.000 1.069 99 E HN 0.327 8.677 8.360 -0.016 0.000 0.399 100 V N 0.669 120.577 119.914 -0.010 0.000 3.578 100 V HA 0.207 4.327 4.120 -0.001 0.000 0.290 100 V C 0.257 176.349 176.094 -0.003 0.000 1.376 100 V CA -0.476 61.822 62.300 -0.003 0.000 1.083 100 V CB 0.068 31.891 31.823 -0.000 0.000 0.911 100 V HN 0.154 8.336 8.190 -0.013 0.000 0.433 101 G N -0.089 108.705 108.800 -0.010 0.000 2.462 101 G HA2 -0.007 3.945 3.960 -0.013 0.000 0.424 101 G HA3 -0.007 3.949 3.960 -0.006 0.000 0.424 101 G C -0.740 174.134 174.900 -0.044 0.000 1.573 101 G CA -0.704 44.386 45.100 -0.016 0.000 0.913 101 G HN -0.675 7.552 8.290 -0.014 0.054 0.672 102 L N 1.328 122.497 121.223 -0.089 0.000 2.591 102 L HA 0.174 4.403 4.340 -0.184 0.000 0.228 102 L C 0.312 177.010 176.870 -0.287 0.000 1.133 102 L CA 0.316 55.011 54.840 -0.240 0.000 0.880 102 L CB -0.307 41.553 42.059 -0.331 0.000 1.033 102 L HN 0.268 8.460 8.230 -0.063 0.000 0.450 103 E N -3.832 116.324 120.200 -0.073 0.000 3.812 103 E HA -0.389 3.996 4.350 0.059 0.000 0.321 103 E C -1.644 175.045 176.600 0.148 0.000 0.674 103 E CA 1.647 58.087 56.400 0.067 0.000 1.113 103 E CB -0.182 29.615 29.700 0.161 0.000 1.602 103 E HN 0.126 8.382 8.360 -0.048 0.075 0.440 104 H N -6.594 112.527 119.070 0.085 0.000 3.042 104 H HA 0.124 4.745 4.556 0.109 0.000 0.346 104 H C -2.271 173.171 175.328 0.190 0.000 1.294 104 H CA -1.550 54.566 56.048 0.114 0.000 1.141 104 H CB 0.902 30.714 29.762 0.082 0.000 1.872 104 H HN -0.398 7.454 8.280 -0.443 0.163 0.541 105 H N 2.473 121.651 119.070 0.181 0.000 2.552 105 H HA 0.252 4.847 4.556 0.066 0.000 0.311 105 H C -0.294 175.184 175.328 0.249 0.000 1.071 105 H CA -0.852 55.270 56.048 0.123 0.000 1.307 105 H CB 0.444 30.234 29.762 0.046 0.000 1.416 105 H HN 0.245 8.747 8.280 0.370 0.000 0.464 106 H N 5.220 124.067 119.070 -0.373 0.000 2.567 106 H HA 0.400 4.912 4.556 -0.074 0.000 0.345 106 H C -1.679 173.429 175.328 -0.367 0.000 1.169 106 H CA -1.246 54.660 56.048 -0.236 0.000 1.227 106 H CB 1.285 30.957 29.762 -0.150 0.000 1.607 106 H HN 0.565 8.577 8.280 -0.447 0.000 0.534 107 H N -0.409 118.473 119.070 -0.312 0.000 3.017 107 H HA 0.057 4.359 4.556 -0.424 0.000 0.346 107 H C -1.426 173.793 175.328 -0.180 0.000 1.286 107 H CA -1.005 54.864 56.048 -0.298 0.000 1.120 107 H CB 0.877 30.550 29.762 -0.149 0.000 1.860 107 H HN 0.255 8.217 8.280 -0.531 0.000 0.542 108 H N -0.189 118.928 119.070 0.079 0.000 2.683 108 H HA 0.229 4.789 4.556 0.007 0.000 0.339 108 H C 0.013 175.439 175.328 0.164 0.000 1.081 108 H CA 0.635 56.719 56.048 0.061 0.000 1.432 108 H CB 0.430 30.233 29.762 0.067 0.000 1.462 108 H HN 0.214 8.588 8.280 0.157 0.000 0.557 109 H N 0.000 119.117 119.070 0.079 0.000 2.539 109 H HA 0.000 4.621 4.556 0.109 0.000 0.296 109 H CA 0.000 56.092 56.048 0.074 0.000 1.023 109 H CB 0.000 29.811 29.762 0.082 0.000 1.292 109 H HN 0.000 8.364 8.280 0.139 0.000 0.496