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 1i5u_1_A DATA FIRST_RESID 3 DATA SEQUENCE AVKYYTLEEI QKHNNSKSTW LILHYKVYDL TKFLEEHPGG EEVLRAQAGG DATA SEQUENCE DATANFEAVG HSTDARELSK TFIIGELHPD DR 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 3 A HA 0.000 4.277 4.320 -0.072 0.000 0.244 3 A C 0.000 177.496 177.584 -0.147 0.000 1.274 3 A CA 0.000 51.987 52.037 -0.083 0.000 0.836 3 A CB 0.000 18.971 19.000 -0.049 0.000 0.831 4 V N -0.099 119.689 119.914 -0.208 0.000 3.147 4 V HA 0.213 4.150 4.120 -0.305 0.000 0.299 4 V C -1.804 174.028 176.094 -0.437 0.000 1.302 4 V CA -0.266 61.816 62.300 -0.363 0.000 1.015 4 V CB 2.689 34.221 31.823 -0.485 0.000 1.086 4 V HN 0.105 8.198 8.190 -0.162 0.000 0.437 5 K N 4.222 124.309 120.400 -0.522 0.000 2.138 5 K HA 0.318 4.460 4.320 -0.296 0.000 0.263 5 K C -1.416 174.615 176.600 -0.948 0.000 0.965 5 K CA -1.017 54.940 56.287 -0.550 0.000 0.868 5 K CB 1.640 33.898 32.500 -0.402 0.000 1.083 5 K HN 0.276 8.203 8.250 -0.540 0.000 0.443 6 Y N 1.045 121.051 120.300 -0.489 0.000 2.320 6 Y HA 0.307 4.781 4.550 -0.428 -0.182 0.334 6 Y C 0.143 175.903 175.900 -0.233 0.000 1.055 6 Y CA -0.352 57.517 58.100 -0.385 0.000 1.143 6 Y CB 1.571 39.832 38.460 -0.331 0.000 1.193 6 Y HN 0.181 8.421 8.280 -0.068 0.000 0.477 7 Y N 1.441 121.891 120.300 0.250 0.000 2.446 7 Y HA 0.333 5.028 4.550 0.241 0.000 0.345 7 Y C -0.045 176.005 175.900 0.251 0.000 0.984 7 Y CA -1.938 56.300 58.100 0.229 0.000 1.058 7 Y CB 2.923 41.468 38.460 0.141 0.000 1.220 7 Y HN 0.926 9.211 8.280 0.009 0.000 0.455 8 T N 1.193 115.953 114.554 0.344 0.000 2.897 8 T HA 0.307 4.948 4.350 0.226 -0.155 0.294 8 T C 0.981 175.801 174.700 0.200 0.000 1.004 8 T CA -1.179 61.040 62.100 0.198 0.000 1.106 8 T CB 1.494 70.387 68.868 0.042 0.000 0.949 8 T HN 0.071 8.505 8.240 0.324 0.000 0.520 9 L N 4.725 126.046 121.223 0.164 0.000 2.042 9 L HA -0.395 4.053 4.340 0.181 0.000 0.210 9 L C 1.158 178.102 176.870 0.122 0.000 1.076 9 L CA 4.357 59.286 54.840 0.148 0.000 0.749 9 L CB 0.075 42.205 42.059 0.119 0.000 0.893 9 L HN 0.767 9.571 8.230 0.151 -0.485 0.432 10 E N -1.483 118.770 120.200 0.089 0.000 2.095 10 E HA -0.519 3.859 4.350 0.047 0.000 0.212 10 E C 2.000 178.647 176.600 0.078 0.000 1.044 10 E CA 3.029 59.467 56.400 0.063 0.000 0.857 10 E CB -0.979 28.745 29.700 0.039 0.000 0.764 10 E HN 0.352 8.760 8.360 0.080 0.000 0.462 11 E N -1.256 119.016 120.200 0.119 0.000 2.023 11 E HA -0.269 4.145 4.350 0.106 0.000 0.196 11 E C 2.972 179.717 176.600 0.241 0.000 1.003 11 E CA 2.576 59.076 56.400 0.166 0.000 0.809 11 E CB -0.521 29.301 29.700 0.204 0.000 0.755 11 E HN -0.640 7.710 8.360 0.128 0.088 0.449 12 I N -0.311 120.422 120.570 0.273 0.000 2.185 12 I HA -0.511 3.915 4.170 0.427 0.000 0.246 12 I C 2.515 178.741 176.117 0.182 0.000 1.088 12 I CA 2.890 64.374 61.300 0.306 0.000 1.347 12 I CB -1.419 36.761 38.000 0.300 0.000 1.041 12 I HN 0.165 8.530 8.210 0.259 0.000 0.415 13 Q N -1.609 118.257 119.800 0.109 0.000 2.234 13 Q HA -0.332 4.039 4.340 0.051 0.000 0.206 13 Q C 2.198 178.181 176.000 -0.029 0.000 0.980 13 Q CA 2.693 58.522 55.803 0.044 0.000 0.869 13 Q CB -0.360 28.398 28.738 0.034 0.000 0.912 13 Q HN 0.318 8.654 8.270 0.118 0.006 0.436 14 K N -3.122 117.231 120.400 -0.078 0.000 2.228 14 K HA -0.148 4.056 4.320 -0.193 0.000 0.202 14 K C 0.917 177.261 176.600 -0.428 0.000 1.051 14 K CA 1.404 57.545 56.287 -0.244 0.000 0.960 14 K CB 0.427 32.750 32.500 -0.296 0.000 0.743 14 K HN -0.192 7.880 8.250 -0.011 0.171 0.458 15 H N 0.234 119.113 119.070 -0.318 0.000 2.553 15 H HA 0.170 4.366 4.556 -0.600 0.000 0.222 15 H C -1.544 173.613 175.328 -0.285 0.000 1.779 15 H CA -0.400 55.317 56.048 -0.551 0.000 1.241 15 H CB -1.633 27.426 29.762 -1.172 0.000 1.647 15 H HN -0.198 7.874 8.280 -0.051 0.177 0.523 16 N N 0.058 118.681 118.700 -0.128 0.000 2.517 16 N HA 0.124 4.864 4.740 -0.001 0.000 0.285 16 N C -1.281 174.196 175.510 -0.056 0.000 1.528 16 N CA -1.319 51.702 53.050 -0.048 0.000 0.892 16 N CB 0.311 38.783 38.487 -0.025 0.000 1.356 16 N HN -0.361 7.844 8.380 -0.189 0.062 0.495 17 N N -1.086 117.567 118.700 -0.077 0.000 3.378 17 N HA 0.226 4.944 4.740 -0.038 0.000 0.294 17 N C -0.262 175.216 175.510 -0.054 0.000 1.544 17 N CA -1.055 51.959 53.050 -0.061 0.000 0.872 17 N CB 2.199 40.641 38.487 -0.075 0.000 1.670 17 N HN 0.007 8.209 8.380 -0.106 0.114 0.551 18 S N 0.492 116.167 115.700 -0.041 0.000 2.374 18 S HA -0.328 4.134 4.470 -0.013 0.000 0.227 18 S C 0.940 175.523 174.600 -0.029 0.000 1.037 18 S CA 3.733 61.918 58.200 -0.026 0.000 1.024 18 S CB -0.012 63.174 63.200 -0.023 0.000 0.861 18 S HN 0.335 8.622 8.310 -0.038 0.000 0.456 19 K N -0.631 119.735 120.400 -0.057 0.000 2.283 19 K HA -0.136 4.165 4.320 -0.032 0.000 0.202 19 K C -0.050 176.508 176.600 -0.071 0.000 1.048 19 K CA 1.256 57.505 56.287 -0.063 0.000 0.948 19 K CB 0.474 32.914 32.500 -0.100 0.000 0.742 19 K HN -0.123 8.072 8.250 -0.072 0.012 0.458 20 S N -2.520 113.114 115.700 -0.111 0.000 2.481 20 S HA 0.260 4.707 4.470 -0.037 0.000 0.262 20 S C -2.020 172.489 174.600 -0.151 0.000 1.061 20 S CA 0.669 58.758 58.200 -0.185 0.000 1.039 20 S CB 2.358 65.312 63.200 -0.411 0.000 1.170 20 S HN -0.270 7.803 8.310 -0.102 0.175 0.437 21 T N 9.963 124.549 114.554 0.052 0.000 3.145 21 T HA 0.250 4.630 4.350 0.049 0.000 0.362 21 T C -1.785 173.119 174.700 0.341 0.000 1.340 21 T CA 0.416 62.584 62.100 0.113 0.000 1.069 21 T CB 0.385 69.294 68.868 0.067 0.000 1.129 21 T HN 0.839 9.175 8.240 0.159 0.000 0.585 22 W N 5.575 126.896 121.300 0.035 0.000 2.689 22 W HA 0.797 5.689 4.660 0.020 -0.220 0.340 22 W C -1.481 175.065 176.519 0.044 0.000 1.060 22 W CA -3.281 54.082 57.345 0.030 0.000 1.218 22 W CB 2.363 31.826 29.460 0.006 0.000 1.410 22 W HN 1.012 9.216 8.180 0.219 0.107 0.528 23 L N -3.424 117.959 121.223 0.266 0.000 2.479 23 L HA 0.502 5.008 4.340 0.169 -0.064 0.255 23 L C -1.538 175.433 176.870 0.168 0.000 1.026 23 L CA -0.905 54.033 54.840 0.164 0.000 0.842 23 L CB 2.966 45.064 42.059 0.066 0.000 1.444 23 L HN -0.158 8.226 8.230 0.257 0.000 0.409 24 I N -0.048 120.599 120.570 0.128 0.000 2.371 24 I HA 0.388 4.882 4.170 0.206 -0.201 0.290 24 I C -0.931 175.188 176.117 0.003 0.000 1.028 24 I CA -0.169 61.212 61.300 0.135 0.000 1.345 24 I CB 0.405 38.498 38.000 0.156 0.000 1.407 24 I HN 0.472 8.632 8.210 0.101 0.111 0.501 25 L N 5.093 126.312 121.223 -0.008 0.000 2.381 25 L HA 0.618 4.725 4.340 -0.388 0.000 0.274 25 L C 0.384 177.243 176.870 -0.019 0.000 0.988 25 L CA -1.143 53.516 54.840 -0.300 0.000 0.824 25 L CB 0.963 42.495 42.059 -0.879 0.000 1.263 25 L HN 0.886 9.264 8.230 0.246 0.000 0.410 26 H N 4.605 123.607 119.070 -0.114 0.000 2.741 26 H HA -0.464 3.899 4.556 -0.321 0.000 0.305 26 H C -0.115 175.211 175.328 -0.002 0.000 1.169 26 H CA 1.900 57.864 56.048 -0.141 0.000 1.144 26 H CB -2.782 26.962 29.762 -0.031 0.000 1.397 26 H HN 1.172 9.105 8.280 -0.577 0.000 0.409 27 Y N -8.723 111.661 120.300 0.141 0.000 4.272 27 Y HA -0.560 4.049 4.550 0.099 0.000 0.232 27 Y C -1.408 174.554 175.900 0.102 0.000 1.149 27 Y CA 1.373 59.540 58.100 0.113 0.000 1.961 27 Y CB -3.154 35.364 38.460 0.097 0.000 1.611 27 Y HN 0.623 8.912 8.280 0.053 0.022 0.682 28 K N -2.120 118.448 120.400 0.279 0.000 2.395 28 K HA 0.419 4.756 4.320 0.029 0.000 0.247 28 K C -1.723 174.963 176.600 0.142 0.000 0.973 28 K CA -1.474 54.883 56.287 0.116 0.000 0.828 28 K CB 3.893 36.374 32.500 -0.031 0.000 1.272 28 K HN -0.035 8.257 8.250 0.333 0.159 0.439 29 V N 1.925 121.785 119.914 -0.090 0.000 2.333 29 V HA 0.381 4.784 4.120 0.150 -0.193 0.274 29 V C -1.378 174.549 176.094 -0.279 0.000 1.028 29 V CA -0.764 61.518 62.300 -0.030 0.000 0.851 29 V CB 0.904 32.749 31.823 0.036 0.000 1.000 29 V HN 0.750 8.701 8.190 -0.217 0.109 0.456 30 Y N 7.502 127.726 120.300 -0.127 0.000 2.369 30 Y HA 0.254 4.927 4.550 -0.113 -0.191 0.337 30 Y C -1.086 174.700 175.900 -0.190 0.000 0.961 30 Y CA -1.921 56.099 58.100 -0.134 0.000 1.186 30 Y CB 1.000 39.389 38.460 -0.117 0.000 1.139 30 Y HN 0.218 8.691 8.280 0.322 0.000 0.494 31 D N 2.874 123.140 120.400 -0.224 0.000 2.344 31 D HA 0.047 4.602 4.640 -0.140 0.000 0.253 31 D C -0.548 175.656 176.300 -0.161 0.000 1.255 31 D CA 0.022 53.876 54.000 -0.242 0.000 0.894 31 D CB -0.036 40.524 40.800 -0.399 0.000 1.067 31 D HN 0.472 8.617 8.370 -0.219 0.093 0.492 32 L N 4.135 125.306 121.223 -0.086 0.000 2.818 32 L HA 0.320 4.237 4.340 -0.705 0.000 0.243 32 L C 1.813 178.664 176.870 -0.031 0.000 1.185 32 L CA -0.872 53.823 54.840 -0.242 0.000 0.988 32 L CB -0.667 41.322 42.059 -0.116 0.000 1.292 32 L HN 0.596 8.896 8.230 0.117 0.000 0.519 33 T N 3.498 118.108 114.554 0.093 0.000 2.684 33 T HA -0.302 4.105 4.350 0.095 0.000 0.267 33 T C 1.495 176.243 174.700 0.081 0.000 1.036 33 T CA 4.947 67.119 62.100 0.119 0.000 1.148 33 T CB -0.231 68.758 68.868 0.202 0.000 0.863 33 T HN 0.447 9.159 8.240 0.168 -0.370 0.436 34 K N -1.178 119.275 120.400 0.088 0.000 2.504 34 K HA -0.027 4.352 4.320 0.099 0.000 0.199 34 K C -0.449 176.252 176.600 0.167 0.000 1.028 34 K CA 0.356 56.713 56.287 0.116 0.000 1.164 34 K CB -0.852 31.733 32.500 0.142 0.000 0.877 34 K HN -0.046 8.254 8.250 0.083 0.000 0.508 35 F N -0.340 119.535 119.950 -0.126 0.000 2.746 35 F HA 0.082 4.607 4.527 -0.003 0.000 0.313 35 F C -0.301 175.479 175.800 -0.033 0.000 1.095 35 F CA -0.822 57.098 58.000 -0.132 0.000 1.224 35 F CB 1.630 40.322 39.000 -0.513 0.000 1.060 35 F HN -0.126 7.999 8.300 0.081 0.224 0.584 36 L N -0.257 120.931 121.223 -0.059 0.000 1.991 36 L HA -0.511 3.763 4.340 -0.111 0.000 0.221 36 L C 1.467 178.273 176.870 -0.107 0.000 1.079 36 L CA 4.338 59.126 54.840 -0.086 0.000 0.778 36 L CB -0.840 41.205 42.059 -0.024 0.000 0.893 36 L HN -0.650 7.588 8.230 0.013 0.000 0.437 37 E N -5.919 114.241 120.200 -0.067 0.000 2.110 37 E HA -0.291 4.033 4.350 -0.042 0.000 0.193 37 E C 0.989 177.532 176.600 -0.095 0.000 0.988 37 E CA 2.268 58.637 56.400 -0.052 0.000 0.804 37 E CB -0.295 29.400 29.700 -0.009 0.000 0.745 37 E HN 0.283 8.625 8.360 -0.029 0.000 0.458 38 E N -3.328 116.774 120.200 -0.163 0.000 2.072 38 E HA -0.160 4.151 4.350 -0.064 0.000 0.190 38 E C 0.347 176.733 176.600 -0.356 0.000 0.982 38 E CA 0.619 56.904 56.400 -0.190 0.000 0.803 38 E CB 0.582 30.243 29.700 -0.064 0.000 0.755 38 E HN -0.631 7.496 8.360 -0.169 0.132 0.453 39 H N 2.767 121.346 119.070 -0.818 0.000 3.184 39 H HA 0.003 4.061 4.556 -0.830 0.000 0.274 39 H C 0.480 175.657 175.328 -0.252 0.000 0.962 39 H CA -1.006 54.619 56.048 -0.705 0.000 1.441 39 H CB 1.205 30.570 29.762 -0.662 0.000 1.518 39 H HN -0.163 7.667 8.280 -0.751 0.000 0.539 40 P HA -0.075 4.235 4.420 -0.183 0.000 0.220 40 P C 0.569 177.665 177.300 -0.339 0.000 1.148 40 P CA 1.494 64.422 63.100 -0.287 0.000 0.803 40 P CB -0.094 31.493 31.700 -0.188 0.000 0.782 41 G N -2.932 105.479 108.800 -0.648 0.000 2.625 41 G HA2 -0.156 3.678 3.960 -0.208 0.000 0.214 41 G HA3 -0.156 3.580 3.960 -0.372 0.000 0.214 41 G C -0.255 174.597 174.900 -0.079 0.000 1.132 41 G CA -0.491 44.400 45.100 -0.347 0.000 0.782 41 G HN 0.156 7.655 8.290 -1.281 0.022 0.538 42 G N -0.281 108.493 108.800 -0.043 0.000 2.730 42 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.686 42 G HA3 -0.252 3.724 3.960 0.026 0.000 0.686 42 G C -1.011 173.977 174.900 0.148 0.000 1.343 42 G CA -0.730 44.395 45.100 0.042 0.000 0.826 42 G HN -0.498 7.510 8.290 -0.161 0.185 0.582 43 E N -0.026 120.210 120.200 0.061 0.000 2.076 43 E HA -0.399 3.967 4.350 0.025 0.000 0.190 43 E C 1.385 178.006 176.600 0.035 0.000 0.979 43 E CA 2.183 58.603 56.400 0.034 0.000 0.807 43 E CB 0.167 29.869 29.700 0.004 0.000 0.761 43 E HN 0.417 8.793 8.360 0.028 0.000 0.454 44 E N -1.139 119.081 120.200 0.034 0.000 2.118 44 E HA -0.324 4.037 4.350 0.018 0.000 0.195 44 E C 2.269 178.894 176.600 0.040 0.000 0.992 44 E CA 3.305 59.721 56.400 0.027 0.000 0.804 44 E CB -0.499 29.213 29.700 0.020 0.000 0.741 44 E HN 0.353 8.731 8.360 0.029 0.000 0.458 45 V N -1.899 118.055 119.914 0.068 0.000 2.343 45 V HA -0.383 3.775 4.120 0.064 0.000 0.247 45 V C 2.221 178.359 176.094 0.073 0.000 1.051 45 V CA 3.266 65.617 62.300 0.085 0.000 1.036 45 V CB -0.279 31.622 31.823 0.130 0.000 0.654 45 V HN -0.033 8.188 8.190 0.080 0.017 0.451 46 L N -2.570 118.683 121.223 0.049 0.000 2.023 46 L HA -0.295 4.053 4.340 0.012 0.000 0.205 46 L C 1.922 178.798 176.870 0.009 0.000 1.073 46 L CA 3.132 57.970 54.840 -0.003 0.000 0.745 46 L CB -0.791 41.208 42.059 -0.101 0.000 0.900 46 L HN -0.846 7.419 8.230 0.059 0.000 0.435 47 R N -0.282 120.224 120.500 0.009 0.000 2.117 47 R HA -0.405 3.943 4.340 0.013 0.000 0.243 47 R C 1.701 178.010 176.300 0.014 0.000 1.143 47 R CA 3.105 59.211 56.100 0.011 0.000 0.968 47 R CB -0.271 30.032 30.300 0.005 0.000 0.863 47 R HN 0.195 8.469 8.270 0.008 0.000 0.444 48 A N -1.348 121.483 122.820 0.019 0.000 1.908 48 A HA -0.190 4.138 4.320 0.014 0.000 0.218 48 A C 1.242 178.839 177.584 0.022 0.000 1.181 48 A CA 2.475 54.523 52.037 0.019 0.000 0.627 48 A CB -0.259 18.755 19.000 0.024 0.000 0.818 48 A HN 0.091 8.134 8.150 0.022 0.120 0.445 49 Q N -3.848 115.968 119.800 0.026 0.000 2.354 49 Q HA -0.003 4.353 4.340 0.027 0.000 0.203 49 Q C 0.489 176.509 176.000 0.033 0.000 0.933 49 Q CA -0.368 55.451 55.803 0.027 0.000 0.901 49 Q CB 0.822 29.576 28.738 0.027 0.000 1.007 49 Q HN -0.294 7.854 8.270 0.027 0.139 0.495 50 A N -1.003 121.838 122.820 0.035 0.000 2.555 50 A HA -0.414 4.010 4.320 0.072 -0.061 0.233 50 A C 0.570 178.187 177.584 0.056 0.000 1.060 50 A CA 1.677 53.747 52.037 0.055 0.000 0.759 50 A CB -0.300 18.731 19.000 0.051 0.000 0.995 50 A HN -0.255 7.806 8.150 0.027 0.105 0.506 51 G N 3.563 112.416 108.800 0.089 0.000 2.304 51 G HA2 -0.341 3.887 3.960 0.114 0.000 0.252 51 G HA3 -0.341 3.651 3.960 0.053 0.000 0.252 51 G C -1.023 173.930 174.900 0.090 0.000 1.014 51 G CA 0.233 45.385 45.100 0.086 0.000 0.619 51 G HN 0.760 9.019 8.290 0.130 0.109 0.525 52 G N -1.121 107.724 108.800 0.075 0.000 2.887 52 G HA2 0.240 4.245 3.960 0.076 0.000 0.277 52 G HA3 0.240 4.248 3.960 0.052 -0.017 0.277 52 G C -2.732 172.208 174.900 0.067 0.000 1.346 52 G CA -1.453 43.687 45.100 0.068 0.000 1.058 52 G HN -0.296 7.833 8.290 0.066 0.201 0.535 53 D N -1.691 118.741 120.400 0.054 0.000 2.302 53 D HA 0.149 5.004 4.640 0.023 -0.201 0.248 53 D C -0.517 175.777 176.300 -0.009 0.000 1.094 53 D CA -0.344 53.670 54.000 0.024 0.000 0.897 53 D CB 1.651 42.469 40.800 0.029 0.000 1.200 53 D HN 0.002 8.405 8.370 0.054 0.000 0.429 54 A N 4.898 127.684 122.820 -0.057 0.000 2.624 54 A HA 0.392 4.704 4.320 -0.014 0.000 0.287 54 A C 0.391 177.926 177.584 -0.083 0.000 1.087 54 A CA -0.637 51.370 52.037 -0.050 0.000 0.964 54 A CB 1.498 20.475 19.000 -0.039 0.000 1.231 54 A HN 0.733 8.826 8.150 -0.094 0.000 0.551 55 T N 3.503 117.952 114.554 -0.174 0.000 2.597 55 T HA -0.468 3.645 4.350 -0.395 0.000 0.267 55 T C 1.109 175.765 174.700 -0.073 0.000 1.053 55 T CA 5.905 67.843 62.100 -0.270 0.000 1.165 55 T CB -0.277 68.348 68.868 -0.405 0.000 0.863 55 T HN 0.487 9.199 8.240 -0.172 -0.576 0.427 56 A N 0.203 122.997 122.820 -0.044 0.000 1.892 56 A HA -0.369 3.954 4.320 0.004 0.000 0.218 56 A C 2.052 179.666 177.584 0.050 0.000 1.188 56 A CA 3.567 55.607 52.037 0.005 0.000 0.631 56 A CB -0.988 18.013 19.000 0.002 0.000 0.822 56 A HN 0.530 8.641 8.150 -0.066 0.000 0.447 57 N N -1.013 117.728 118.700 0.068 0.000 2.084 57 N HA -0.303 4.489 4.740 0.086 0.000 0.190 57 N C 2.105 177.738 175.510 0.204 0.000 1.030 57 N CA 3.142 56.260 53.050 0.113 0.000 0.849 57 N CB -0.357 38.197 38.487 0.112 0.000 1.012 57 N HN -0.742 7.665 8.380 0.044 0.000 0.423 58 F N 2.050 122.018 119.950 0.030 0.000 2.134 58 F HA -0.365 4.301 4.527 0.232 0.000 0.299 58 F C 1.858 177.777 175.800 0.198 0.000 1.097 58 F CA 3.774 61.821 58.000 0.079 0.000 1.264 58 F CB 0.217 39.123 39.000 -0.157 0.000 1.001 58 F HN 0.413 8.763 8.300 0.236 0.092 0.479 59 E N -0.841 119.437 120.200 0.130 0.000 2.107 59 E HA -0.255 4.054 4.350 -0.068 0.000 0.191 59 E C 2.841 179.449 176.600 0.012 0.000 0.982 59 E CA 2.429 58.846 56.400 0.029 0.000 0.809 59 E CB -0.478 29.272 29.700 0.084 0.000 0.756 59 E HN 0.309 8.785 8.360 0.194 0.000 0.459 60 A N 1.052 123.894 122.820 0.038 0.000 1.908 60 A HA -0.209 4.115 4.320 0.007 0.000 0.218 60 A C 1.842 179.421 177.584 -0.009 0.000 1.181 60 A CA 2.947 54.995 52.037 0.018 0.000 0.627 60 A CB -0.379 18.639 19.000 0.030 0.000 0.818 60 A HN 0.360 8.438 8.150 0.064 0.110 0.445 61 V N -3.695 116.218 119.914 -0.002 0.000 3.078 61 V HA -0.267 3.790 4.120 -0.106 0.000 0.265 61 V C 1.301 177.280 176.094 -0.191 0.000 1.122 61 V CA 1.530 63.763 62.300 -0.112 0.000 1.141 61 V CB -0.388 31.344 31.823 -0.151 0.000 0.735 61 V HN -0.156 8.076 8.190 0.069 0.000 0.498 62 G N -1.669 107.061 108.800 -0.116 0.000 5.229 62 G HA2 -0.434 3.533 3.960 -0.096 0.000 0.250 62 G HA3 -0.434 3.456 3.960 -0.116 0.000 0.250 62 G C -0.968 173.838 174.900 -0.158 0.000 1.380 62 G CA 0.319 45.344 45.100 -0.126 0.000 0.933 62 G HN -0.135 7.894 8.290 -0.064 0.223 0.731 63 H N 0.707 119.633 119.070 -0.240 0.000 3.851 63 H HA -0.350 4.141 4.556 -0.109 0.000 0.284 63 H C -0.958 174.281 175.328 -0.148 0.000 0.720 63 H CA -0.321 55.589 56.048 -0.230 0.000 0.826 63 H CB -0.807 28.650 29.762 -0.508 0.000 1.345 63 H HN 0.188 8.214 8.280 -0.320 0.061 0.314 64 S N 4.133 119.856 115.700 0.038 0.000 2.566 64 S HA -0.155 4.316 4.470 0.002 0.000 0.280 64 S C 1.521 176.147 174.600 0.044 0.000 1.343 64 S CA 1.559 59.776 58.200 0.028 0.000 1.036 64 S CB 0.692 63.914 63.200 0.035 0.000 0.866 64 S HN 0.281 8.616 8.310 0.040 0.000 0.526 65 T N 4.869 119.439 114.554 0.026 0.000 2.649 65 T HA -0.502 3.865 4.350 0.029 0.000 0.268 65 T C 1.424 176.153 174.700 0.047 0.000 1.036 65 T CA 5.289 67.407 62.100 0.030 0.000 1.157 65 T CB -0.365 68.513 68.868 0.016 0.000 0.861 65 T HN 0.471 8.719 8.240 0.014 0.000 0.445 66 D N 0.590 121.020 120.400 0.049 0.000 2.117 66 D HA -0.234 4.427 4.640 0.036 0.000 0.197 66 D C 1.799 178.150 176.300 0.085 0.000 0.987 66 D CA 3.550 57.582 54.000 0.054 0.000 0.829 66 D CB -1.011 39.821 40.800 0.053 0.000 0.961 66 D HN 0.394 8.784 8.370 0.041 0.004 0.460 67 A N 0.217 123.116 122.820 0.132 0.000 1.877 67 A HA -0.270 4.184 4.320 0.223 0.000 0.216 67 A C 2.262 179.974 177.584 0.212 0.000 1.186 67 A CA 2.791 54.957 52.037 0.215 0.000 0.620 67 A CB -0.486 18.707 19.000 0.321 0.000 0.822 67 A HN -0.376 7.735 8.150 0.116 0.109 0.443 68 R N -1.557 119.058 120.500 0.192 0.000 2.083 68 R HA -0.291 4.305 4.340 0.428 0.000 0.237 68 R C 2.943 179.330 176.300 0.145 0.000 1.137 68 R CA 2.886 59.127 56.100 0.235 0.000 0.951 68 R CB -0.539 29.854 30.300 0.156 0.000 0.851 68 R HN 0.168 8.450 8.270 0.139 0.072 0.434 69 E N -1.169 119.076 120.200 0.075 0.000 2.038 69 E HA -0.299 4.059 4.350 0.013 0.000 0.195 69 E C 2.903 179.485 176.600 -0.030 0.000 1.000 69 E CA 2.614 59.025 56.400 0.018 0.000 0.803 69 E CB -0.362 29.341 29.700 0.005 0.000 0.750 69 E HN 0.115 8.407 8.360 0.074 0.112 0.448 70 L N 1.330 122.532 121.223 -0.034 0.000 2.042 70 L HA -0.264 3.933 4.340 -0.237 0.000 0.210 70 L C 2.056 178.770 176.870 -0.260 0.000 1.076 70 L CA 2.708 57.450 54.840 -0.163 0.000 0.749 70 L CB -0.249 41.767 42.059 -0.072 0.000 0.893 70 L HN 0.267 8.326 8.230 0.025 0.186 0.432 71 S N -0.555 115.147 115.700 0.004 0.000 2.392 71 S HA -0.460 4.214 4.470 0.340 0.000 0.232 71 S C 2.149 176.834 174.600 0.140 0.000 1.041 71 S CA 3.307 61.622 58.200 0.192 0.000 1.026 71 S CB -0.526 62.797 63.200 0.204 0.000 0.845 71 S HN 0.392 8.653 8.310 0.094 0.106 0.465 72 K N 1.087 121.491 120.400 0.006 0.000 2.063 72 K HA -0.279 3.982 4.320 -0.098 0.000 0.208 72 K C 2.683 179.148 176.600 -0.225 0.000 1.048 72 K CA 2.993 59.220 56.287 -0.099 0.000 0.928 72 K CB -0.276 32.170 32.500 -0.090 0.000 0.713 72 K HN -0.198 7.902 8.250 -0.004 0.147 0.442 73 T N 0.281 114.617 114.554 -0.363 0.000 2.897 73 T HA -0.234 3.924 4.350 -0.321 0.000 0.271 73 T C 0.406 174.819 174.700 -0.478 0.000 1.084 73 T CA 2.828 64.634 62.100 -0.490 0.000 1.123 73 T CB -0.225 68.223 68.868 -0.700 0.000 0.865 73 T HN -0.117 7.790 8.240 -0.380 0.105 0.496 74 F N -3.316 116.541 119.950 -0.156 0.000 2.721 74 F HA 0.121 4.543 4.527 -0.175 0.000 0.301 74 F C -0.725 174.888 175.800 -0.311 0.000 1.096 74 F CA -1.578 56.314 58.000 -0.179 0.000 1.308 74 F CB 0.681 39.613 39.000 -0.114 0.000 1.086 74 F HN -0.476 7.448 8.300 -0.316 0.186 0.587 75 I N 1.546 121.937 120.570 -0.298 0.000 2.680 75 I HA -0.202 3.657 4.170 -0.834 -0.190 0.286 75 I C 0.644 176.546 176.117 -0.357 0.000 1.144 75 I CA 1.683 62.652 61.300 -0.551 0.000 1.370 75 I CB -0.746 36.911 38.000 -0.572 0.000 1.420 75 I HN -0.412 7.457 8.210 -0.252 0.190 0.540 76 I N 1.089 121.445 120.570 -0.357 0.000 3.645 76 I HA 0.263 4.309 4.170 -0.207 0.000 0.300 76 I C -0.923 175.089 176.117 -0.176 0.000 1.260 76 I CA -0.394 60.756 61.300 -0.250 0.000 1.365 76 I CB 0.979 38.751 38.000 -0.380 0.000 1.077 76 I HN 0.678 8.628 8.210 -0.432 0.000 0.439 77 G N -2.025 106.585 108.800 -0.317 0.000 2.441 77 G HA2 0.203 3.814 3.960 -0.607 0.000 0.294 77 G HA3 0.203 3.610 3.960 -0.985 -0.038 0.294 77 G C -2.864 171.747 174.900 -0.482 0.000 1.393 77 G CA 0.573 45.326 45.100 -0.579 0.000 0.796 77 G HN -0.865 7.209 8.290 -0.360 0.000 0.494 78 E N -1.830 118.019 120.200 -0.585 0.000 2.250 78 E HA 0.313 4.539 4.350 -0.206 0.000 0.265 78 E C -1.213 175.322 176.600 -0.109 0.000 1.033 78 E CA -1.588 54.613 56.400 -0.333 0.000 0.888 78 E CB 3.659 33.114 29.700 -0.408 0.000 1.151 78 E HN 0.386 8.128 8.360 -0.852 0.107 0.412 79 L N 1.531 122.794 121.223 0.067 0.000 2.455 79 L HA -0.112 4.455 4.340 0.188 -0.114 0.272 79 L C -0.585 176.397 176.870 0.186 0.000 1.174 79 L CA 0.081 55.012 54.840 0.152 0.000 0.869 79 L CB 0.637 42.789 42.059 0.156 0.000 1.130 79 L HN 0.339 8.523 8.230 0.086 0.097 0.474 80 H N 9.417 128.578 119.070 0.151 0.000 3.001 80 H HA -0.020 4.655 4.556 0.199 0.000 0.334 80 H C -0.822 174.507 175.328 0.001 0.000 1.034 80 H CA 1.727 57.843 56.048 0.113 0.000 1.420 80 H CB 1.310 31.123 29.762 0.086 0.000 1.405 80 H HN 0.650 9.043 8.280 0.334 0.088 0.593 81 P HA -0.189 4.129 4.420 -0.170 0.000 0.216 81 P C 1.391 178.659 177.300 -0.054 0.000 1.150 81 P CA 2.552 65.540 63.100 -0.188 0.000 0.837 81 P CB 0.259 31.778 31.700 -0.302 0.000 0.786 82 D N -1.272 119.181 120.400 0.090 0.000 2.228 82 D HA -0.200 4.463 4.640 0.038 0.000 0.203 82 D C 1.036 177.365 176.300 0.048 0.000 0.988 82 D CA 2.673 56.728 54.000 0.091 0.000 0.864 82 D CB -0.777 40.114 40.800 0.152 0.000 0.928 82 D HN -0.385 8.124 8.370 0.232 0.000 0.469 83 D N -3.691 116.744 120.400 0.059 0.000 2.360 83 D HA 0.154 4.814 4.640 0.034 0.000 0.210 83 D C -0.576 175.696 176.300 -0.046 0.000 1.047 83 D CA 0.402 54.423 54.000 0.034 0.000 0.854 83 D CB 1.085 41.936 40.800 0.086 0.000 0.936 83 D HN -0.106 8.155 8.370 0.098 0.168 0.514 84 R N 0.000 120.420 120.500 -0.133 0.000 2.786 84 R HA 0.000 4.042 4.340 -0.496 0.000 0.208 84 R CA 0.000 55.886 56.100 -0.357 0.000 0.921 84 R CB 0.000 30.047 30.300 -0.421 0.000 0.687 84 R HN 0.000 8.018 8.270 -0.096 0.195 0.535