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 2k5c_1_A DATA FIRST_RESID 8 DATA SEQUENCE MAKCPICGSP LKWEELIEEM LIIENFEEIV KDRERFLAQV EEFVFKCPVC DATA SEQUENCE GEEFYGKTLP RREAEKVFEL LNDFKGGIDW ENKRVKLK 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 8 M HA 0.000 4.701 4.480 0.368 0.000 0.227 8 M C 0.000 176.484 176.300 0.306 0.000 1.140 8 M CA 0.000 55.506 55.300 0.343 0.000 0.988 8 M CB 0.000 32.687 32.600 0.145 0.000 1.302 9 A N 0.887 123.714 122.820 0.011 0.000 2.324 9 A HA 0.574 5.175 4.320 0.008 -0.277 0.330 9 A C -1.907 175.578 177.584 -0.166 0.000 1.165 9 A CA -1.992 49.956 52.037 -0.148 0.000 0.813 9 A CB 3.042 21.726 19.000 -0.527 0.000 1.197 9 A HN 0.271 8.367 8.150 -0.091 0.000 0.484 10 K N 1.428 121.727 120.400 -0.168 0.000 2.324 10 K HA 0.383 4.738 4.320 -0.189 -0.148 0.253 10 K C -0.967 175.437 176.600 -0.328 0.000 0.932 10 K CA -1.602 54.570 56.287 -0.192 0.000 0.799 10 K CB 3.391 35.832 32.500 -0.098 0.000 1.154 10 K HN 0.005 8.177 8.250 -0.131 0.000 0.425 11 C N 6.530 125.604 119.300 -0.377 0.000 2.627 11 C HA 0.298 4.221 4.460 -0.894 0.000 0.404 11 C C -0.305 174.534 174.990 -0.251 0.000 1.340 11 C CA -3.127 55.596 59.018 -0.491 0.000 1.758 11 C CB 0.111 27.637 27.740 -0.357 0.000 2.501 11 C HN 0.209 8.267 8.230 -0.286 0.000 0.588 12 P HA 0.068 4.460 4.420 -0.046 0.000 0.242 12 P C -1.027 176.266 177.300 -0.012 0.000 1.197 12 P CA 1.582 64.653 63.100 -0.048 0.000 0.765 12 P CB -0.139 31.574 31.700 0.023 0.000 0.936 13 I N -1.956 118.601 120.570 -0.022 0.000 2.900 13 I HA -0.075 4.109 4.170 0.023 0.000 0.251 13 I C 1.301 177.412 176.117 -0.009 0.000 1.102 13 I CA 1.981 63.287 61.300 0.009 0.000 1.457 13 I CB 0.132 38.158 38.000 0.042 0.000 1.285 13 I HN -0.330 7.758 8.210 -0.069 0.081 0.459 14 C N -1.816 117.465 119.300 -0.032 0.000 2.487 14 C HA 0.264 4.714 4.460 -0.017 0.000 0.311 14 C C 0.596 175.560 174.990 -0.043 0.000 1.367 14 C CA -0.449 58.551 59.018 -0.030 0.000 1.865 14 C CB 1.595 29.319 27.740 -0.026 0.000 2.277 14 C HN -0.119 8.078 8.230 -0.055 0.000 0.521 15 G N 2.081 110.837 108.800 -0.073 0.000 2.207 15 G HA2 -0.305 3.749 3.960 -0.095 0.000 0.216 15 G HA3 -0.305 3.624 3.960 -0.052 0.000 0.216 15 G C -0.714 174.144 174.900 -0.071 0.000 1.053 15 G CA -0.077 44.979 45.100 -0.074 0.000 0.764 15 G HN 0.025 8.255 8.290 -0.099 0.000 0.495 16 S N 0.768 116.416 115.700 -0.087 0.000 2.578 16 S HA 0.398 4.836 4.470 -0.053 0.000 0.283 16 S C -1.773 172.774 174.600 -0.089 0.000 1.195 16 S CA -2.825 55.333 58.200 -0.071 0.000 1.050 16 S CB 0.830 63.995 63.200 -0.057 0.000 1.012 16 S HN -0.680 7.566 8.310 -0.107 0.000 0.511 17 P HA 0.094 4.472 4.420 -0.070 0.000 0.271 17 P C -1.035 176.219 177.300 -0.077 0.000 1.216 17 P CA 0.031 63.093 63.100 -0.063 0.000 0.776 17 P CB 0.598 32.278 31.700 -0.033 0.000 0.881 18 L N 2.145 123.306 121.223 -0.103 0.000 2.370 18 L HA 0.364 4.647 4.340 -0.095 0.000 0.266 18 L C -0.818 175.978 176.870 -0.123 0.000 1.002 18 L CA -0.867 53.895 54.840 -0.131 0.000 0.818 18 L CB 3.960 45.894 42.059 -0.209 0.000 1.325 18 L HN 0.364 8.533 8.230 -0.101 0.000 0.418 19 K N 1.216 121.557 120.400 -0.098 0.000 2.156 19 K HA 0.244 4.580 4.320 0.028 0.000 0.271 19 K C 0.440 176.996 176.600 -0.073 0.000 0.995 19 K CA -0.537 55.731 56.287 -0.033 0.000 0.890 19 K CB 1.146 33.647 32.500 0.001 0.000 1.073 19 K HN 0.406 8.601 8.250 -0.092 0.000 0.454 20 W N 4.667 125.956 121.300 -0.018 0.000 2.465 20 W HA -0.268 4.384 4.660 -0.013 0.000 0.268 20 W C 1.507 178.021 176.519 -0.008 0.000 1.242 20 W CA 3.506 60.844 57.345 -0.010 0.000 1.248 20 W CB 0.154 29.611 29.460 -0.004 0.000 1.118 20 W HN 0.735 9.093 8.180 0.296 0.000 0.587 21 E N -2.256 118.042 120.200 0.163 0.000 2.152 21 E HA -0.314 4.081 4.350 0.075 0.000 0.192 21 E C 2.058 178.674 176.600 0.026 0.000 0.983 21 E CA 2.995 59.439 56.400 0.072 0.000 0.818 21 E CB -0.690 29.031 29.700 0.034 0.000 0.758 21 E HN 0.330 8.751 8.360 0.159 0.035 0.467 22 E N -0.545 119.659 120.200 0.006 0.000 2.107 22 E HA -0.234 4.104 4.350 -0.021 0.000 0.191 22 E C 2.409 178.995 176.600 -0.023 0.000 0.982 22 E CA 2.294 58.682 56.400 -0.020 0.000 0.809 22 E CB -0.174 29.507 29.700 -0.032 0.000 0.756 22 E HN -0.619 7.746 8.360 0.009 0.000 0.459 23 L N -1.687 119.518 121.223 -0.029 0.000 2.056 23 L HA -0.279 4.045 4.340 -0.027 0.000 0.207 23 L C 1.937 178.853 176.870 0.077 0.000 1.078 23 L CA 3.261 58.090 54.840 -0.018 0.000 0.749 23 L CB 0.050 42.024 42.059 -0.142 0.000 0.901 23 L HN -0.780 7.427 8.230 -0.038 0.000 0.433 24 I N -3.671 116.971 120.570 0.119 0.000 2.286 24 I HA -0.367 3.947 4.170 0.240 0.000 0.245 24 I C 1.584 177.656 176.117 -0.076 0.000 1.104 24 I CA 1.205 62.582 61.300 0.129 0.000 1.397 24 I CB -1.110 36.999 38.000 0.182 0.000 1.072 24 I HN -0.793 7.488 8.210 0.118 0.000 0.417 25 E N -1.801 118.359 120.200 -0.068 0.000 2.106 25 E HA -0.406 3.862 4.350 -0.136 0.000 0.192 25 E C 1.219 177.754 176.600 -0.108 0.000 0.984 25 E CA 2.568 58.907 56.400 -0.101 0.000 0.806 25 E CB 0.235 29.893 29.700 -0.069 0.000 0.750 25 E HN -0.696 7.648 8.360 -0.026 0.000 0.458 26 E N -3.663 116.486 120.200 -0.085 0.000 2.299 26 E HA -0.126 4.184 4.350 -0.068 0.000 0.193 26 E C 1.508 178.034 176.600 -0.122 0.000 0.998 26 E CA 1.410 57.765 56.400 -0.075 0.000 0.851 26 E CB 0.362 30.043 29.700 -0.032 0.000 0.795 26 E HN -0.650 7.673 8.360 -0.060 0.000 0.492 27 M N -2.458 117.016 119.600 -0.210 0.000 2.371 27 M HA 0.028 4.359 4.480 -0.249 0.000 0.246 27 M C 0.851 176.681 176.300 -0.784 0.000 1.103 27 M CA 0.747 55.818 55.300 -0.382 0.000 1.010 27 M CB 0.899 33.344 32.600 -0.257 0.000 1.457 27 M HN -0.615 7.408 8.290 -0.196 0.149 0.486 28 L N -0.647 120.250 121.223 -0.544 0.000 2.645 28 L HA -0.101 3.865 4.340 -0.622 0.000 0.235 28 L C 0.352 177.147 176.870 -0.124 0.000 1.150 28 L CA 0.931 55.532 54.840 -0.398 0.000 0.911 28 L CB -0.511 41.392 42.059 -0.259 0.000 1.077 28 L HN -0.396 7.557 8.230 -0.360 0.060 0.438 29 I N -5.917 114.570 120.570 -0.139 0.000 3.578 29 I HA -0.022 4.146 4.170 -0.005 0.000 0.295 29 I C 0.099 176.214 176.117 -0.003 0.000 1.280 29 I CA -0.259 61.016 61.300 -0.043 0.000 1.347 29 I CB 0.028 38.000 38.000 -0.047 0.000 1.051 29 I HN -0.660 7.306 8.210 -0.222 0.111 0.460 30 I N 0.905 121.476 120.570 0.003 0.000 2.385 30 I HA 0.045 4.246 4.170 0.051 0.000 0.294 30 I C 0.385 176.588 176.117 0.143 0.000 0.988 30 I CA -0.884 60.461 61.300 0.075 0.000 1.265 30 I CB 0.838 38.907 38.000 0.115 0.000 1.388 30 I HN -0.887 7.220 8.210 -0.073 0.060 0.480 31 E N 4.504 124.762 120.200 0.096 0.000 2.208 31 E HA -0.249 4.143 4.350 0.069 0.000 0.193 31 E C 1.552 178.199 176.600 0.079 0.000 0.988 31 E CA 2.259 58.702 56.400 0.071 0.000 0.828 31 E CB 0.202 29.919 29.700 0.028 0.000 0.763 31 E HN 0.488 8.889 8.360 0.069 0.000 0.478 32 N N -0.508 118.250 118.700 0.097 0.000 2.396 32 N HA -0.159 4.604 4.740 0.038 0.000 0.180 32 N C 1.100 176.675 175.510 0.108 0.000 1.028 32 N CA 2.187 55.280 53.050 0.072 0.000 0.893 32 N CB -0.454 38.060 38.487 0.045 0.000 0.967 32 N HN 0.212 8.650 8.380 0.097 0.000 0.440 33 F N -0.253 119.737 119.950 0.066 0.000 2.202 33 F HA -0.393 4.201 4.527 0.111 0.000 0.301 33 F C 1.209 177.162 175.800 0.255 0.000 1.082 33 F CA 3.425 61.521 58.000 0.159 0.000 1.313 33 F CB 0.203 39.332 39.000 0.214 0.000 1.024 33 F HN -0.496 7.978 8.300 0.350 0.036 0.495 34 E N -2.963 117.424 120.200 0.312 0.000 2.204 34 E HA -0.315 4.214 4.350 0.298 0.000 0.195 34 E C 1.341 177.975 176.600 0.056 0.000 0.990 34 E CA 2.559 59.031 56.400 0.120 0.000 0.821 34 E CB -0.568 29.015 29.700 -0.195 0.000 0.750 34 E HN -0.297 8.197 8.360 0.259 0.021 0.477 35 E N -3.002 117.215 120.200 0.029 0.000 2.190 35 E HA -0.111 4.223 4.350 -0.027 0.000 0.191 35 E C 2.153 178.743 176.600 -0.018 0.000 0.978 35 E CA 1.526 57.920 56.400 -0.011 0.000 0.839 35 E CB 0.643 30.332 29.700 -0.018 0.000 0.787 35 E HN -0.559 7.683 8.360 0.049 0.147 0.473 36 I N -0.937 119.615 120.570 -0.029 0.000 2.353 36 I HA -0.318 3.827 4.170 -0.041 0.000 0.248 36 I C 2.227 178.395 176.117 0.085 0.000 1.119 36 I CA 3.870 65.139 61.300 -0.052 0.000 1.417 36 I CB 0.191 38.022 38.000 -0.282 0.000 1.078 36 I HN -0.591 7.515 8.210 -0.025 0.089 0.421 37 V N -3.294 116.696 119.914 0.126 0.000 2.720 37 V HA -0.411 3.786 4.120 0.127 0.000 0.256 37 V C 0.533 176.558 176.094 -0.115 0.000 1.082 37 V CA 3.502 65.885 62.300 0.139 0.000 1.101 37 V CB -0.793 31.285 31.823 0.424 0.000 0.693 37 V HN -0.219 8.041 8.190 0.116 0.000 0.479 38 K N -4.386 115.940 120.400 -0.123 0.000 2.361 38 K HA -0.068 4.067 4.320 -0.308 0.000 0.196 38 K C -0.459 176.057 176.600 -0.139 0.000 1.039 38 K CA 1.215 57.388 56.287 -0.189 0.000 1.001 38 K CB 0.435 32.851 32.500 -0.140 0.000 0.795 38 K HN -0.490 7.684 8.250 -0.051 0.045 0.495 39 D N 0.641 120.985 120.400 -0.093 0.000 2.505 39 D HA 0.266 4.843 4.640 -0.106 0.000 0.250 39 D C -0.285 175.961 176.300 -0.091 0.000 1.164 39 D CA -0.644 53.305 54.000 -0.086 0.000 0.870 39 D CB 2.116 42.885 40.800 -0.052 0.000 1.160 39 D HN -0.664 7.558 8.370 -0.061 0.112 0.549 40 R N 4.405 124.783 120.500 -0.202 0.000 2.120 40 R HA -0.364 3.806 4.340 -0.282 0.000 0.234 40 R C 1.226 177.397 176.300 -0.214 0.000 1.123 40 R CA 3.474 59.361 56.100 -0.356 0.000 0.975 40 R CB -0.294 29.465 30.300 -0.900 0.000 0.866 40 R HN 0.467 8.604 8.270 -0.220 0.000 0.446 41 E N -0.371 119.759 120.200 -0.116 0.000 2.150 41 E HA -0.215 4.138 4.350 0.005 0.000 0.193 41 E C 2.259 178.868 176.600 0.015 0.000 0.985 41 E CA 2.516 58.905 56.400 -0.018 0.000 0.814 41 E CB -0.440 29.264 29.700 0.005 0.000 0.752 41 E HN 0.320 8.608 8.360 -0.120 0.000 0.466 42 R N -1.634 118.871 120.500 0.008 0.000 2.127 42 R HA -0.167 4.177 4.340 0.006 0.000 0.217 42 R C 2.426 178.734 176.300 0.012 0.000 1.074 42 R CA 2.366 58.469 56.100 0.006 0.000 0.991 42 R CB 0.110 30.400 30.300 -0.017 0.000 0.895 42 R HN -0.687 7.577 8.270 -0.010 0.000 0.450 43 F N 1.230 121.123 119.950 -0.095 0.000 2.163 43 F HA -0.269 4.188 4.527 -0.117 0.000 0.297 43 F C 1.385 177.192 175.800 0.011 0.000 1.094 43 F CA 3.727 61.677 58.000 -0.084 0.000 1.290 43 F CB 0.370 39.302 39.000 -0.114 0.000 1.017 43 F HN -0.706 7.679 8.300 0.142 0.000 0.483 44 L N -2.886 118.477 121.223 0.232 0.000 2.109 44 L HA -0.366 4.148 4.340 0.290 0.000 0.207 44 L C 1.762 178.733 176.870 0.168 0.000 1.086 44 L CA 3.063 58.031 54.840 0.213 0.000 0.760 44 L CB -0.237 41.922 42.059 0.166 0.000 0.910 44 L HN -0.402 7.930 8.230 0.169 0.000 0.437 45 A N -2.468 120.419 122.820 0.112 0.000 2.014 45 A HA -0.193 4.190 4.320 0.105 0.000 0.218 45 A C 1.930 179.567 177.584 0.087 0.000 1.163 45 A CA 2.221 54.313 52.037 0.092 0.000 0.652 45 A CB -0.477 18.561 19.000 0.063 0.000 0.808 45 A HN -0.458 7.750 8.150 0.095 0.000 0.449 46 Q N -1.560 118.270 119.800 0.049 0.000 2.187 46 Q HA -0.191 4.190 4.340 0.069 0.000 0.199 46 Q C 2.416 178.470 176.000 0.091 0.000 0.957 46 Q CA 2.662 58.479 55.803 0.023 0.000 0.857 46 Q CB 0.285 28.942 28.738 -0.135 0.000 0.929 46 Q HN -0.597 7.690 8.270 0.028 0.000 0.453 47 V N -0.959 119.044 119.914 0.148 0.000 2.358 47 V HA -0.398 3.960 4.120 0.398 0.000 0.246 47 V C 2.351 178.664 176.094 0.365 0.000 1.047 47 V CA 3.625 66.133 62.300 0.347 0.000 1.035 47 V CB -0.588 31.491 31.823 0.426 0.000 0.658 47 V HN -0.519 7.743 8.190 0.120 0.000 0.452 48 E N -1.068 119.294 120.200 0.270 0.000 2.152 48 E HA -0.301 4.280 4.350 0.280 -0.063 0.192 48 E C 2.000 178.727 176.600 0.212 0.000 0.983 48 E CA 2.912 59.456 56.400 0.239 0.000 0.818 48 E CB -0.189 29.618 29.700 0.179 0.000 0.758 48 E HN -0.736 7.762 8.360 0.230 0.000 0.467 49 E N -2.766 117.542 120.200 0.179 0.000 2.230 49 E HA -0.159 4.253 4.350 0.103 0.000 0.192 49 E C 0.428 177.114 176.600 0.143 0.000 0.987 49 E CA 0.836 57.320 56.400 0.139 0.000 0.841 49 E CB 0.709 30.476 29.700 0.111 0.000 0.783 49 E HN -0.692 7.774 8.360 0.176 0.000 0.481 50 F N -0.258 119.683 119.950 -0.016 0.000 2.399 50 F HA 0.039 4.484 4.527 -0.138 0.000 0.328 50 F C -1.520 174.069 175.800 -0.352 0.000 1.084 50 F CA 0.140 58.020 58.000 -0.200 0.000 1.053 50 F CB 2.266 41.058 39.000 -0.347 0.000 1.209 50 F HN -0.707 7.748 8.300 0.259 0.000 0.502 51 V N 2.403 122.043 119.914 -0.457 0.000 2.630 51 V HA 0.133 3.976 4.120 -0.614 -0.092 0.305 51 V C -1.314 174.344 176.094 -0.728 0.000 1.046 51 V CA -1.935 59.941 62.300 -0.707 0.000 0.934 51 V CB 2.028 33.183 31.823 -1.112 0.000 1.003 51 V HN -0.030 7.810 8.190 -0.584 0.000 0.451 52 F N 7.432 127.026 119.950 -0.594 0.000 2.561 52 F HA 0.353 4.659 4.527 -0.368 0.000 0.321 52 F C -1.647 173.656 175.800 -0.830 0.000 1.065 52 F CA -1.228 56.359 58.000 -0.688 0.000 0.934 52 F CB 4.012 42.496 39.000 -0.860 0.000 1.215 52 F HN 0.892 8.822 8.300 -0.617 0.000 0.471 53 K N 1.762 122.011 120.400 -0.251 0.000 2.138 53 K HA 0.133 4.384 4.320 -0.114 0.000 0.263 53 K C -1.403 175.253 176.600 0.094 0.000 0.965 53 K CA -1.099 55.130 56.287 -0.097 0.000 0.868 53 K CB 1.249 33.725 32.500 -0.040 0.000 1.083 53 K HN 0.298 8.488 8.250 -0.102 0.000 0.443 54 C N 5.975 125.411 119.300 0.228 0.000 2.265 54 C HA 0.447 5.116 4.460 0.348 0.000 0.332 54 C C -0.950 174.109 174.990 0.115 0.000 1.248 54 C CA -3.536 55.646 59.018 0.272 0.000 1.727 54 C CB -0.151 27.748 27.740 0.265 0.000 2.348 54 C HN 0.358 8.691 8.230 0.172 0.000 0.519 55 P HA 0.017 4.458 4.420 0.035 0.000 0.241 55 P C -0.581 176.734 177.300 0.025 0.000 1.191 55 P CA 1.487 64.610 63.100 0.038 0.000 0.771 55 P CB -0.013 31.702 31.700 0.026 0.000 0.929 56 V N -1.124 118.805 119.914 0.025 0.000 2.374 56 V HA -0.145 3.978 4.120 0.005 0.000 0.241 56 V C 1.180 177.282 176.094 0.013 0.000 1.034 56 V CA 1.945 64.250 62.300 0.009 0.000 1.037 56 V CB 0.168 31.987 31.823 -0.007 0.000 0.682 56 V HN 0.138 8.283 8.190 0.037 0.067 0.463 57 C N -2.660 116.654 119.300 0.023 0.000 2.480 57 C HA 0.348 4.818 4.460 0.016 0.000 0.304 57 C C 1.107 176.117 174.990 0.033 0.000 1.399 57 C CA -0.069 58.964 59.018 0.025 0.000 1.900 57 C CB 2.369 30.124 27.740 0.025 0.000 2.194 57 C HN 0.054 8.304 8.230 0.033 0.000 0.550 58 G N 1.032 109.862 108.800 0.049 0.000 2.255 58 G HA2 -0.257 3.836 3.960 0.041 0.000 0.196 58 G HA3 -0.257 3.721 3.960 0.030 0.000 0.196 58 G C -0.695 174.233 174.900 0.047 0.000 0.998 58 G CA -0.391 44.734 45.100 0.042 0.000 0.656 58 G HN -0.018 8.313 8.290 0.068 0.000 0.490 59 E N 1.235 121.476 120.200 0.068 0.000 2.349 59 E HA 0.061 4.436 4.350 0.041 0.000 0.265 59 E C -0.737 175.926 176.600 0.105 0.000 1.064 59 E CA -0.423 56.020 56.400 0.072 0.000 0.886 59 E CB 1.149 30.895 29.700 0.077 0.000 1.036 59 E HN -0.470 7.934 8.360 0.072 0.000 0.413 60 E N 0.916 121.137 120.200 0.034 0.000 2.283 60 E HA 0.495 4.949 4.350 -0.134 -0.185 0.278 60 E C -0.134 176.470 176.600 0.006 0.000 1.027 60 E CA -0.123 56.230 56.400 -0.078 0.000 0.843 60 E CB 1.272 30.854 29.700 -0.195 0.000 1.062 60 E HN 0.186 8.557 8.360 0.019 0.000 0.401 61 F N 0.896 120.802 119.950 -0.074 0.000 2.551 61 F HA 0.407 4.964 4.527 0.049 0.000 0.316 61 F C -2.085 173.708 175.800 -0.011 0.000 1.089 61 F CA -1.942 56.061 58.000 0.006 0.000 0.915 61 F CB 1.941 40.974 39.000 0.055 0.000 1.186 61 F HN 0.740 8.717 8.300 -0.538 0.000 0.456 62 Y N 0.128 120.576 120.300 0.245 0.000 2.376 62 Y HA 0.216 4.843 4.550 0.130 0.000 0.325 62 Y C 1.437 177.518 175.900 0.302 0.000 1.199 62 Y CA -0.442 57.774 58.100 0.193 0.000 1.206 62 Y CB 1.983 40.508 38.460 0.109 0.000 1.229 62 Y HN 0.097 8.675 8.280 0.497 0.000 0.480 63 G N 0.233 109.319 108.800 0.477 0.000 2.744 63 G HA2 -0.173 4.036 3.960 0.415 0.000 0.211 63 G HA3 -0.173 4.178 3.960 0.458 -0.116 0.211 63 G C 0.308 175.394 174.900 0.310 0.000 1.143 63 G CA 1.017 46.370 45.100 0.421 0.000 0.788 63 G HN 0.379 8.944 8.290 0.458 0.000 0.534 64 K N -1.191 119.374 120.400 0.275 0.000 2.361 64 K HA 0.039 4.459 4.320 0.167 0.000 0.196 64 K C 0.772 177.465 176.600 0.155 0.000 1.039 64 K CA 1.141 57.534 56.287 0.177 0.000 1.001 64 K CB 0.561 33.124 32.500 0.106 0.000 0.795 64 K HN -0.065 8.314 8.250 0.335 0.071 0.495 65 T N -2.211 112.462 114.554 0.198 0.000 3.122 65 T HA -0.002 4.420 4.350 0.120 0.000 0.250 65 T C 0.118 174.911 174.700 0.155 0.000 1.067 65 T CA -0.097 62.101 62.100 0.163 0.000 0.966 65 T CB 0.242 69.222 68.868 0.186 0.000 1.002 65 T HN -0.489 7.871 8.240 0.267 0.041 0.542 66 L N 3.165 124.496 121.223 0.179 0.000 2.421 66 L HA 0.271 4.689 4.340 0.130 0.000 0.263 66 L C -1.795 175.157 176.870 0.136 0.000 1.122 66 L CA -1.764 53.173 54.840 0.162 0.000 0.804 66 L CB 0.228 42.414 42.059 0.212 0.000 1.150 66 L HN -0.767 7.506 8.230 0.204 0.079 0.457 67 P HA 0.199 4.668 4.420 0.082 0.000 0.272 67 P C -0.168 177.196 177.300 0.107 0.000 1.223 67 P CA -0.762 62.397 63.100 0.097 0.000 0.784 67 P CB 0.856 32.605 31.700 0.083 0.000 0.923 68 R N 0.912 121.461 120.500 0.081 0.000 2.237 68 R HA -0.259 4.134 4.340 0.088 0.000 0.219 68 R C 1.926 178.262 176.300 0.060 0.000 1.080 68 R CA 2.353 58.497 56.100 0.072 0.000 0.995 68 R CB -0.036 30.295 30.300 0.052 0.000 0.875 68 R HN 0.412 8.723 8.270 0.068 0.000 0.462 69 R N -1.896 118.638 120.500 0.055 0.000 2.127 69 R HA -0.082 4.269 4.340 0.019 0.000 0.217 69 R C 1.892 178.216 176.300 0.040 0.000 1.074 69 R CA 2.522 58.643 56.100 0.036 0.000 0.991 69 R CB 0.124 30.442 30.300 0.030 0.000 0.895 69 R HN -0.072 8.182 8.270 0.063 0.055 0.450 70 E N -0.775 119.479 120.200 0.090 0.000 2.204 70 E HA -0.242 4.148 4.350 0.067 0.000 0.194 70 E C 1.437 178.090 176.600 0.087 0.000 0.989 70 E CA 2.301 58.780 56.400 0.130 0.000 0.824 70 E CB -0.266 29.610 29.700 0.293 0.000 0.756 70 E HN -0.330 8.094 8.360 0.106 0.000 0.477 71 A N -1.408 121.487 122.820 0.126 0.000 1.972 71 A HA -0.242 4.191 4.320 0.187 0.000 0.219 71 A C 1.746 179.400 177.584 0.116 0.000 1.169 71 A CA 3.055 55.179 52.037 0.144 0.000 0.635 71 A CB -0.629 18.468 19.000 0.161 0.000 0.810 71 A HN -0.487 7.741 8.150 0.130 0.000 0.446 72 E N -2.728 117.503 120.200 0.052 0.000 2.208 72 E HA -0.274 4.112 4.350 0.060 0.000 0.193 72 E C 1.930 178.520 176.600 -0.017 0.000 0.988 72 E CA 2.368 58.777 56.400 0.016 0.000 0.828 72 E CB -0.426 29.245 29.700 -0.048 0.000 0.763 72 E HN -0.069 8.292 8.360 0.038 0.022 0.478 73 K N -1.885 118.438 120.400 -0.128 0.000 2.211 73 K HA -0.317 3.879 4.320 -0.208 0.000 0.203 73 K C 1.765 178.129 176.600 -0.393 0.000 1.050 73 K CA 2.752 58.863 56.287 -0.294 0.000 0.945 73 K CB -0.144 32.074 32.500 -0.471 0.000 0.732 73 K HN -0.553 7.498 8.250 -0.112 0.132 0.451 74 V N -1.014 118.695 119.914 -0.341 0.000 2.358 74 V HA -0.379 3.484 4.120 -0.427 0.000 0.246 74 V C 1.670 177.669 176.094 -0.158 0.000 1.047 74 V CA 3.301 65.439 62.300 -0.270 0.000 1.035 74 V CB -0.645 31.155 31.823 -0.038 0.000 0.658 74 V HN -0.693 7.324 8.190 -0.240 0.028 0.452 75 F N -1.269 118.592 119.950 -0.148 0.000 2.250 75 F HA -0.414 4.061 4.527 -0.087 0.000 0.301 75 F C 2.079 177.815 175.800 -0.107 0.000 1.077 75 F CA 3.976 61.914 58.000 -0.103 0.000 1.348 75 F CB 0.114 39.073 39.000 -0.069 0.000 1.040 75 F HN -0.685 7.757 8.300 0.235 0.000 0.509 76 E N -1.064 119.156 120.200 0.033 0.000 2.072 76 E HA -0.371 3.992 4.350 0.020 0.000 0.190 76 E C 1.769 178.335 176.600 -0.056 0.000 0.982 76 E CA 3.259 59.645 56.400 -0.023 0.000 0.803 76 E CB -0.099 29.553 29.700 -0.079 0.000 0.755 76 E HN -0.381 7.815 8.360 -0.010 0.158 0.453 77 L N -5.746 115.405 121.223 -0.121 0.000 2.093 77 L HA -0.192 4.082 4.340 -0.110 0.000 0.208 77 L C 1.390 178.239 176.870 -0.036 0.000 1.085 77 L CA 2.608 57.374 54.840 -0.123 0.000 0.755 77 L CB -0.701 41.255 42.059 -0.171 0.000 0.904 77 L HN -0.753 7.375 8.230 -0.170 0.000 0.435 78 L N -4.443 116.740 121.223 -0.066 0.000 2.109 78 L HA -0.243 4.198 4.340 0.168 0.000 0.207 78 L C 1.900 178.832 176.870 0.103 0.000 1.086 78 L CA 2.248 57.092 54.840 0.007 0.000 0.760 78 L CB 0.023 41.949 42.059 -0.223 0.000 0.910 78 L HN -0.739 7.397 8.230 -0.156 0.000 0.437 79 N N -2.874 115.864 118.700 0.064 0.000 2.333 79 N HA -0.045 4.736 4.740 0.068 0.000 0.178 79 N C 0.634 176.205 175.510 0.100 0.000 1.018 79 N CA 2.240 55.338 53.050 0.081 0.000 0.882 79 N CB 0.643 39.182 38.487 0.086 0.000 0.984 79 N HN -0.664 7.734 8.380 0.030 0.000 0.434 80 D N -0.496 119.953 120.400 0.083 0.000 3.110 80 D HA 0.119 4.792 4.640 0.055 0.000 0.254 80 D C -1.697 174.629 176.300 0.043 0.000 1.283 80 D CA -0.795 53.233 54.000 0.047 0.000 0.944 80 D CB -1.368 39.427 40.800 -0.008 0.000 1.066 80 D HN -0.520 7.887 8.370 0.063 0.000 0.496 81 F N 0.857 120.795 119.950 -0.020 0.000 2.379 81 F HA 0.074 4.594 4.527 -0.011 0.000 0.332 81 F C -0.009 175.797 175.800 0.009 0.000 1.096 81 F CA 0.685 58.683 58.000 -0.004 0.000 1.105 81 F CB 1.767 40.773 39.000 0.010 0.000 1.189 81 F HN -0.812 7.564 8.300 0.269 0.085 0.515 82 K N 1.952 122.404 120.400 0.087 0.000 6.165 82 K HA -0.301 4.056 4.320 0.063 0.000 0.850 82 K C -0.898 175.707 176.600 0.009 0.000 2.178 82 K CA 0.493 56.827 56.287 0.078 0.000 1.624 82 K CB -0.603 31.977 32.500 0.133 0.000 2.431 82 K HN 0.480 8.656 8.250 -0.124 0.000 0.245 83 G N 2.453 111.239 108.800 -0.023 0.000 4.142 83 G HA2 -0.028 3.925 3.960 -0.011 0.000 0.131 83 G HA3 -0.028 3.909 3.960 -0.037 0.000 0.131 83 G C -0.883 173.988 174.900 -0.049 0.000 2.153 83 G CA 0.569 45.651 45.100 -0.031 0.000 0.993 83 G HN 0.262 8.536 8.290 -0.026 0.000 0.294 84 G N 0.287 109.035 108.800 -0.086 0.000 4.144 84 G HA2 0.282 4.200 3.960 -0.070 0.000 0.297 84 G HA3 0.282 4.190 3.960 -0.087 0.000 0.297 84 G C -1.532 173.283 174.900 -0.141 0.000 1.090 84 G CA -0.264 44.780 45.100 -0.094 0.000 0.870 84 G HN 0.215 8.440 8.290 -0.108 0.000 0.532 85 I N -0.401 120.061 120.570 -0.180 0.000 2.418 85 I HA 0.494 4.752 4.170 -0.268 -0.248 0.287 85 I C -1.602 174.390 176.117 -0.207 0.000 1.008 85 I CA -1.237 59.899 61.300 -0.273 0.000 1.104 85 I CB 2.205 39.925 38.000 -0.468 0.000 1.264 85 I HN -0.645 7.476 8.210 -0.148 0.000 0.438 86 D N 6.640 126.912 120.400 -0.214 0.000 2.649 86 D HA 0.317 4.947 4.640 -0.016 0.000 0.249 86 D C -0.508 175.698 176.300 -0.157 0.000 1.112 86 D CA -0.517 53.420 54.000 -0.105 0.000 0.850 86 D CB 3.015 43.792 40.800 -0.039 0.000 1.399 86 D HN 0.081 8.306 8.370 -0.242 0.000 0.503 87 W N 2.783 124.095 121.300 0.020 0.000 2.523 87 W HA -0.089 4.588 4.660 0.028 0.000 0.278 87 W C 0.899 177.428 176.519 0.016 0.000 1.236 87 W CA 2.330 59.692 57.345 0.029 0.000 1.306 87 W CB 0.353 29.843 29.460 0.050 0.000 1.101 87 W HN 0.367 8.710 8.180 0.273 0.000 0.577 88 E N -1.601 118.724 120.200 0.208 0.000 2.112 88 E HA -0.211 4.216 4.350 0.129 0.000 0.190 88 E C 0.557 177.196 176.600 0.065 0.000 0.979 88 E CA 1.959 58.432 56.400 0.121 0.000 0.814 88 E CB -0.490 29.268 29.700 0.096 0.000 0.762 88 E HN 0.207 8.692 8.360 0.209 0.000 0.460 89 N N -2.448 116.274 118.700 0.037 0.000 2.392 89 N HA -0.003 4.744 4.740 0.010 0.000 0.177 89 N C -1.039 174.458 175.510 -0.021 0.000 1.066 89 N CA 0.035 53.088 53.050 0.005 0.000 0.895 89 N CB 0.240 38.724 38.487 -0.006 0.000 0.988 89 N HN -0.230 8.176 8.380 0.043 0.000 0.457 90 K N -4.721 115.654 120.400 -0.041 0.000 3.239 90 K HA -0.490 3.832 4.320 -0.143 -0.087 0.270 90 K C -1.619 174.912 176.600 -0.115 0.000 1.049 90 K CA 1.014 57.247 56.287 -0.090 0.000 0.769 90 K CB -2.573 29.895 32.500 -0.054 0.000 1.305 90 K HN -0.336 7.901 8.250 -0.022 0.000 0.469 91 R N -1.785 118.632 120.500 -0.138 0.000 2.387 91 R HA 0.187 4.464 4.340 -0.105 0.000 0.314 91 R C -1.867 174.326 176.300 -0.180 0.000 0.958 91 R CA -1.042 54.981 56.100 -0.127 0.000 0.846 91 R CB 2.497 32.742 30.300 -0.092 0.000 1.147 91 R HN -0.580 7.599 8.270 -0.150 0.000 0.447 92 V N 4.470 124.293 119.914 -0.152 0.000 2.540 92 V HA 0.149 4.134 4.120 -0.225 0.000 0.302 92 V C -0.999 175.027 176.094 -0.114 0.000 1.035 92 V CA -1.010 61.190 62.300 -0.166 0.000 0.873 92 V CB 1.677 33.415 31.823 -0.142 0.000 0.992 92 V HN 0.338 8.459 8.190 -0.116 0.000 0.428 93 K N 5.286 125.609 120.400 -0.129 0.000 2.324 93 K HA 0.233 4.684 4.320 -0.065 -0.169 0.253 93 K C -1.210 175.336 176.600 -0.089 0.000 0.932 93 K CA -1.587 54.645 56.287 -0.091 0.000 0.799 93 K CB 1.996 34.442 32.500 -0.090 0.000 1.154 93 K HN 0.054 8.198 8.250 -0.175 0.000 0.425 94 L N 1.753 122.943 121.223 -0.054 0.000 2.362 94 L HA 0.230 4.526 4.340 -0.073 0.000 0.275 94 L C -0.199 176.646 176.870 -0.042 0.000 0.998 94 L CA -0.337 54.473 54.840 -0.050 0.000 0.820 94 L CB 1.797 43.845 42.059 -0.019 0.000 1.270 94 L HN 0.249 8.456 8.230 -0.039 0.000 0.415 95 K N 0.000 120.369 120.400 -0.051 0.000 2.780 95 K HA 0.000 4.301 4.320 -0.032 0.000 0.191 95 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 95 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 95 K HN 0.000 8.212 8.250 -0.063 0.000 0.543