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 1oqk_1_A DATA FIRST_RESID 9 DATA SEQUENCE RHELIGLSVR IARSVHRDIQ GISGRVVDET RNTLRIEMDD GREITVPKGI DATA SEQUENCE AVFHFRTPQG ELVEIDGRAL VARPEERI 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 R HA 0.000 4.354 4.340 0.023 0.000 0.000 9 R C 0.000 176.365 176.300 0.109 0.000 0.000 9 R CA 0.000 56.125 56.100 0.041 0.000 0.000 9 R CB 0.000 30.309 30.300 0.015 0.000 0.000 10 H N 1.960 121.015 119.070 -0.025 0.000 4.119 10 H HA -0.116 4.430 4.556 -0.018 0.000 0.268 10 H C -0.974 174.334 175.328 -0.033 0.000 0.633 10 H CA -0.513 55.521 56.048 -0.023 0.000 0.755 10 H CB 0.795 30.547 29.762 -0.017 0.000 1.211 10 H HN -0.025 8.322 8.280 0.111 0.000 0.305 11 E N 3.364 123.662 120.200 0.162 0.000 2.570 11 E HA -0.038 4.292 4.350 -0.033 0.000 0.263 11 E C 0.072 176.537 176.600 -0.226 0.000 1.390 11 E CA 0.117 56.498 56.400 -0.032 0.000 1.115 11 E CB 0.490 30.209 29.700 0.033 0.000 0.970 11 E HN -0.025 8.579 8.360 0.406 0.000 0.545 12 L N -7.298 113.827 121.223 -0.164 0.000 3.289 12 L HA 0.346 4.551 4.340 -0.225 0.000 0.291 12 L C -1.058 175.775 176.870 -0.062 0.000 1.279 12 L CA -0.841 53.900 54.840 -0.166 0.000 1.025 12 L CB 0.254 42.171 42.059 -0.237 0.000 1.413 12 L HN -0.135 8.033 8.230 -0.102 0.000 0.593 13 I N 1.187 121.720 120.570 -0.062 0.000 2.329 13 I HA -0.158 4.015 4.170 0.006 0.000 0.295 13 I C -0.224 175.886 176.117 -0.012 0.000 1.109 13 I CA 0.614 61.906 61.300 -0.013 0.000 1.297 13 I CB -1.607 36.395 38.000 0.003 0.000 1.433 13 I HN -0.256 7.842 8.210 -0.090 0.059 0.509 14 G N 4.161 112.963 108.800 0.003 0.000 2.316 14 G HA2 -0.239 3.802 3.960 0.003 0.000 0.203 14 G HA3 -0.239 3.721 3.960 0.001 0.000 0.203 14 G C -0.695 174.210 174.900 0.009 0.000 0.999 14 G CA -0.594 44.508 45.100 0.003 0.000 0.649 14 G HN -0.349 7.853 8.290 0.017 0.098 0.489 15 L N 0.781 122.017 121.223 0.022 0.000 2.472 15 L HA -0.245 4.112 4.340 0.028 0.000 0.273 15 L C -0.400 176.506 176.870 0.061 0.000 1.254 15 L CA 0.954 55.828 54.840 0.056 0.000 0.823 15 L CB 0.138 42.263 42.059 0.110 0.000 1.096 15 L HN -0.910 7.258 8.230 0.008 0.067 0.521 16 S N -1.564 114.166 115.700 0.049 0.000 2.586 16 S HA 0.228 4.667 4.470 -0.051 0.000 0.274 16 S C -1.149 173.388 174.600 -0.106 0.000 1.281 16 S CA 0.267 58.453 58.200 -0.022 0.000 1.035 16 S CB 0.752 63.945 63.200 -0.012 0.000 0.962 16 S HN -0.246 8.104 8.310 0.067 0.000 0.512 17 V N 2.621 122.372 119.914 -0.271 0.000 2.851 17 V HA 0.638 4.623 4.120 -0.542 -0.191 0.307 17 V C -2.846 173.036 176.094 -0.354 0.000 1.129 17 V CA -1.742 60.217 62.300 -0.568 0.000 0.932 17 V CB 3.665 34.764 31.823 -1.207 0.000 1.024 17 V HN 1.169 9.128 8.190 -0.209 0.105 0.426 18 R N 6.642 126.997 120.500 -0.241 0.000 2.534 18 R HA 0.387 4.648 4.340 -0.132 0.000 0.301 18 R C -1.493 174.778 176.300 -0.047 0.000 0.961 18 R CA -1.743 54.284 56.100 -0.121 0.000 0.871 18 R CB 3.563 33.823 30.300 -0.067 0.000 1.170 18 R HN 0.803 8.940 8.270 -0.223 0.000 0.446 19 I N 1.654 122.211 120.570 -0.022 0.000 2.385 19 I HA 0.281 4.693 4.170 0.161 -0.146 0.294 19 I C -0.160 175.953 176.117 -0.007 0.000 0.988 19 I CA -1.358 59.977 61.300 0.059 0.000 1.265 19 I CB 0.992 39.042 38.000 0.084 0.000 1.388 19 I HN 0.904 8.980 8.210 -0.052 0.102 0.480 20 A N 8.635 131.436 122.820 -0.031 0.000 2.014 20 A HA 0.288 4.573 4.320 -0.058 0.000 0.210 20 A C -1.000 176.563 177.584 -0.036 0.000 1.188 20 A CA 0.673 52.673 52.037 -0.062 0.000 0.731 20 A CB 1.480 20.410 19.000 -0.118 0.000 0.858 20 A HN 0.804 8.943 8.150 -0.020 0.000 0.464 21 R N -4.106 116.380 120.500 -0.023 0.000 2.633 21 R HA 0.211 4.546 4.340 -0.008 0.000 0.256 21 R C -2.437 173.859 176.300 -0.007 0.000 1.131 21 R CA -0.184 55.906 56.100 -0.017 0.000 0.994 21 R CB 1.902 32.184 30.300 -0.030 0.000 1.261 21 R HN -0.759 7.501 8.270 -0.017 0.000 0.446 22 S N 1.251 116.953 115.700 0.004 0.000 2.634 22 S HA 0.556 5.223 4.470 -0.001 -0.197 0.296 22 S C 0.324 174.902 174.600 -0.036 0.000 1.104 22 S CA -1.902 56.301 58.200 0.006 0.000 0.920 22 S CB 2.967 66.198 63.200 0.053 0.000 1.111 22 S HN 0.109 8.422 8.310 0.006 0.000 0.493 23 V N -0.046 119.810 119.914 -0.097 0.000 2.282 23 V HA -0.319 3.708 4.120 -0.155 0.000 0.249 23 V C -1.164 174.778 176.094 -0.253 0.000 1.057 23 V CA 2.474 64.641 62.300 -0.222 0.000 1.032 23 V CB 0.465 32.065 31.823 -0.372 0.000 0.645 23 V HN -0.290 7.855 8.190 -0.076 0.000 0.447 24 H N -2.453 116.626 119.070 0.014 0.000 2.473 24 H HA 0.231 4.791 4.556 0.007 0.000 0.327 24 H C 0.317 175.650 175.328 0.007 0.000 1.105 24 H CA -0.072 55.982 56.048 0.010 0.000 1.280 24 H CB 1.528 31.297 29.762 0.011 0.000 1.450 24 H HN -0.254 7.964 8.280 -0.103 0.000 0.492 25 R N 3.386 123.964 120.500 0.130 0.000 2.148 25 R HA -0.229 4.141 4.340 0.050 0.000 0.227 25 R C 0.548 176.882 176.300 0.058 0.000 1.103 25 R CA 2.988 59.129 56.100 0.067 0.000 0.983 25 R CB -0.107 30.221 30.300 0.046 0.000 0.874 25 R HN 0.532 8.891 8.270 0.148 0.000 0.451 26 D N -4.479 115.962 120.400 0.067 0.000 2.218 26 D HA -0.173 4.478 4.640 0.019 0.000 0.204 26 D C 0.939 177.260 176.300 0.035 0.000 0.976 26 D CA 2.381 56.401 54.000 0.033 0.000 0.853 26 D CB -0.247 40.556 40.800 0.003 0.000 0.939 26 D HN 0.158 8.555 8.370 0.097 0.031 0.481 27 I N -9.191 111.417 120.570 0.064 0.000 4.187 27 I HA 0.216 4.404 4.170 0.029 0.000 0.326 27 I C -0.491 175.652 176.117 0.044 0.000 1.302 27 I CA -1.035 60.297 61.300 0.052 0.000 1.196 27 I CB 1.854 39.900 38.000 0.078 0.000 1.095 27 I HN -0.841 7.283 8.210 0.102 0.147 0.411 28 Q N 2.270 122.099 119.800 0.048 0.000 2.269 28 Q HA -0.342 4.088 4.340 0.031 -0.071 0.300 28 Q C 0.403 176.412 176.000 0.014 0.000 1.070 28 Q CA 2.134 57.954 55.803 0.029 0.000 0.957 28 Q CB 0.181 28.933 28.738 0.023 0.000 1.131 28 Q HN -0.381 7.819 8.270 0.063 0.108 0.377 29 G N 5.036 113.840 108.800 0.007 0.000 2.143 29 G HA2 -0.321 3.832 3.960 -0.012 0.000 0.248 29 G HA3 -0.321 3.634 3.960 -0.008 0.000 0.248 29 G C -0.458 174.436 174.900 -0.011 0.000 0.991 29 G CA 0.056 45.153 45.100 -0.006 0.000 0.689 29 G HN 0.460 8.758 8.290 0.013 0.000 0.522 30 I N -0.283 120.283 120.570 -0.007 0.000 2.882 30 I HA 0.098 4.256 4.170 -0.021 0.000 0.286 30 I C -2.377 173.713 176.117 -0.045 0.000 1.139 30 I CA -0.093 61.194 61.300 -0.022 0.000 1.379 30 I CB 2.159 40.147 38.000 -0.020 0.000 1.410 30 I HN -0.288 7.884 8.210 0.006 0.041 0.594 31 S N 2.881 118.547 115.700 -0.056 0.000 2.548 31 S HA 0.627 5.146 4.470 -0.101 -0.110 0.276 31 S C -1.301 173.249 174.600 -0.083 0.000 1.129 31 S CA -1.334 56.820 58.200 -0.076 0.000 0.931 31 S CB 2.828 65.994 63.200 -0.056 0.000 1.068 31 S HN 0.069 8.351 8.310 -0.047 0.000 0.480 32 G N 1.521 110.253 108.800 -0.113 0.000 2.348 32 G HA2 0.274 4.191 3.960 -0.073 0.000 0.296 32 G HA3 0.274 4.177 3.960 -0.095 0.000 0.296 32 G C -2.756 172.071 174.900 -0.121 0.000 1.258 32 G CA 0.772 45.812 45.100 -0.100 0.000 0.868 32 G HN 0.778 8.981 8.290 -0.145 0.000 0.488 33 R N -1.539 118.905 120.500 -0.095 0.000 2.700 33 R HA 0.593 4.960 4.340 -0.089 -0.080 0.253 33 R C -1.040 175.207 176.300 -0.089 0.000 1.091 33 R CA -0.629 55.423 56.100 -0.080 0.000 1.104 33 R CB 2.574 32.850 30.300 -0.041 0.000 1.202 33 R HN 0.114 8.338 8.270 -0.077 0.000 0.532 34 V N -3.007 116.881 119.914 -0.044 0.000 2.713 34 V HA 0.078 4.273 4.120 -0.056 -0.108 0.307 34 V C -1.116 174.977 176.094 -0.001 0.000 1.052 34 V CA -0.212 62.082 62.300 -0.010 0.000 0.967 34 V CB 1.292 33.179 31.823 0.107 0.000 1.019 34 V HN 0.512 8.691 8.190 -0.019 0.000 0.459 35 V N 3.228 123.143 119.914 0.002 0.000 3.177 35 V HA 0.106 4.229 4.120 0.004 0.000 0.220 35 V C -1.369 174.732 176.094 0.013 0.000 1.395 35 V CA -0.108 62.194 62.300 0.003 0.000 1.317 35 V CB 1.906 33.726 31.823 -0.005 0.000 1.148 35 V HN 0.499 8.691 8.190 0.003 0.000 0.499 36 D N -2.788 117.623 120.400 0.018 0.000 2.622 36 D HA 0.136 4.790 4.640 0.023 0.000 0.255 36 D C -2.768 173.556 176.300 0.040 0.000 1.246 36 D CA -0.203 53.812 54.000 0.025 0.000 0.795 36 D CB 3.278 44.090 40.800 0.020 0.000 1.369 36 D HN -0.569 7.695 8.370 0.012 0.113 0.425 37 E N 0.953 121.180 120.200 0.045 0.000 2.234 37 E HA 0.284 4.688 4.350 0.090 0.000 0.266 37 E C -1.433 175.204 176.600 0.062 0.000 0.877 37 E CA -1.315 55.128 56.400 0.071 0.000 0.758 37 E CB 3.354 33.099 29.700 0.074 0.000 1.170 37 E HN 0.155 8.536 8.360 0.034 0.000 0.415 38 T N 5.355 119.955 114.554 0.077 0.000 2.924 38 T HA 0.397 4.776 4.350 0.049 0.000 0.291 38 T C 1.243 175.985 174.700 0.071 0.000 1.045 38 T CA -1.630 60.507 62.100 0.062 0.000 1.015 38 T CB 2.613 71.513 68.868 0.054 0.000 1.103 38 T HN 0.758 9.057 8.240 0.099 0.000 0.496 39 R N 3.532 124.063 120.500 0.052 0.000 2.140 39 R HA -0.420 4.029 4.340 0.046 -0.081 0.250 39 R C -0.202 176.130 176.300 0.054 0.000 1.150 39 R CA 2.806 58.934 56.100 0.046 0.000 0.966 39 R CB -0.414 29.905 30.300 0.032 0.000 0.869 39 R HN 0.599 8.894 8.270 0.042 0.000 0.445 40 N N -4.641 114.093 118.700 0.057 0.000 2.377 40 N HA 0.097 4.874 4.740 0.061 0.000 0.259 40 N C -1.817 173.739 175.510 0.076 0.000 1.332 40 N CA -0.899 52.186 53.050 0.059 0.000 0.877 40 N CB 1.220 39.732 38.487 0.042 0.000 1.299 40 N HN -0.253 8.151 8.380 0.053 0.008 0.501 41 T N 1.953 116.563 114.554 0.093 0.000 3.193 41 T HA 0.086 4.583 4.350 0.107 -0.083 0.332 41 T C -2.967 171.800 174.700 0.112 0.000 1.208 41 T CA 0.329 62.487 62.100 0.097 0.000 1.080 41 T CB 2.894 71.803 68.868 0.068 0.000 1.180 41 T HN -0.276 7.895 8.240 0.095 0.126 0.469 42 L N 5.094 126.388 121.223 0.119 0.000 2.287 42 L HA 0.437 4.835 4.340 0.097 0.000 0.287 42 L C -2.521 174.348 176.870 -0.002 0.000 1.022 42 L CA -1.505 53.378 54.840 0.071 0.000 0.814 42 L CB 2.579 44.654 42.059 0.027 0.000 1.217 42 L HN 0.955 9.146 8.230 0.124 0.113 0.420 43 R N 6.647 127.143 120.500 -0.006 0.000 2.294 43 R HA 0.247 4.576 4.340 -0.019 0.000 0.319 43 R C -1.244 175.026 176.300 -0.050 0.000 0.984 43 R CA -1.552 54.537 56.100 -0.018 0.000 0.861 43 R CB 1.577 31.879 30.300 0.004 0.000 1.104 43 R HN 0.841 9.033 8.270 0.018 0.089 0.451 44 I N 6.739 127.269 120.570 -0.067 0.000 2.355 44 I HA 0.287 4.472 4.170 -0.102 -0.076 0.288 44 I C -1.807 174.277 176.117 -0.055 0.000 0.999 44 I CA -0.581 60.666 61.300 -0.089 0.000 1.163 44 I CB 1.894 39.819 38.000 -0.126 0.000 1.316 44 I HN 0.963 9.036 8.210 -0.054 0.104 0.454 45 E N 8.424 128.599 120.200 -0.042 0.000 2.293 45 E HA 0.827 5.360 4.350 -0.029 -0.200 0.270 45 E C -1.471 175.113 176.600 -0.026 0.000 0.879 45 E CA -2.549 53.835 56.400 -0.028 0.000 0.756 45 E CB 4.181 33.872 29.700 -0.014 0.000 1.208 45 E HN 0.222 8.451 8.360 -0.042 0.106 0.428 46 M N 1.783 121.369 119.600 -0.023 0.000 2.383 46 M HA 0.520 4.990 4.480 -0.018 0.000 0.325 46 M C -0.250 176.044 176.300 -0.010 0.000 1.092 46 M CA -0.983 54.306 55.300 -0.019 0.000 0.961 46 M CB 2.926 35.512 32.600 -0.023 0.000 1.672 46 M HN 0.766 9.043 8.290 -0.021 0.000 0.438 47 D N 3.753 124.150 120.400 -0.005 0.000 2.254 47 D HA -0.350 4.291 4.640 0.001 0.000 0.201 47 D C 0.322 176.621 176.300 -0.002 0.000 0.998 47 D CA 3.240 57.239 54.000 -0.001 0.000 0.885 47 D CB -0.243 40.558 40.800 0.003 0.000 0.915 47 D HN 0.486 8.853 8.370 -0.005 0.000 0.460 48 D N -2.416 117.981 120.400 -0.005 0.000 2.311 48 D HA -0.181 4.457 4.640 -0.003 0.000 0.212 48 D C 0.791 177.088 176.300 -0.005 0.000 0.972 48 D CA 0.297 54.294 54.000 -0.005 0.000 0.887 48 D CB 0.045 40.841 40.800 -0.008 0.000 0.915 48 D HN -0.392 7.922 8.370 -0.007 0.052 0.497 49 G N -1.374 107.423 108.800 -0.005 0.000 2.138 49 G HA2 -0.414 3.544 3.960 -0.004 0.000 0.193 49 G HA3 -0.414 3.544 3.960 -0.004 0.000 0.193 49 G C -1.079 173.817 174.900 -0.007 0.000 0.998 49 G CA -0.213 44.884 45.100 -0.005 0.000 0.668 49 G HN 0.343 8.435 8.290 -0.006 0.194 0.516 50 R N 1.098 121.592 120.500 -0.011 0.000 2.338 50 R HA 0.232 4.565 4.340 -0.012 0.000 0.317 50 R C -1.539 174.751 176.300 -0.017 0.000 0.968 50 R CA -1.239 54.853 56.100 -0.014 0.000 0.849 50 R CB 1.388 31.679 30.300 -0.016 0.000 1.128 50 R HN -0.511 7.753 8.270 -0.011 0.000 0.448 51 E N 3.627 123.818 120.200 -0.016 0.000 2.227 51 E HA 0.943 5.445 4.350 -0.023 -0.166 0.268 51 E C -1.296 175.292 176.600 -0.020 0.000 0.907 51 E CA -1.881 54.508 56.400 -0.018 0.000 0.786 51 E CB 3.184 32.877 29.700 -0.012 0.000 1.191 51 E HN 0.272 8.624 8.360 -0.013 0.000 0.411 52 I N 1.256 121.811 120.570 -0.026 0.000 2.743 52 I HA 0.263 4.422 4.170 -0.018 0.000 0.292 52 I C -2.465 173.636 176.117 -0.027 0.000 1.343 52 I CA -0.824 60.461 61.300 -0.025 0.000 1.038 52 I CB 3.786 41.768 38.000 -0.030 0.000 1.311 52 I HN 0.919 9.003 8.210 -0.030 0.109 0.426 53 T N 8.010 122.556 114.554 -0.014 0.000 2.922 53 T HA 0.411 4.845 4.350 -0.011 -0.090 0.285 53 T C -1.145 173.558 174.700 0.004 0.000 1.005 53 T CA -0.900 61.197 62.100 -0.004 0.000 1.061 53 T CB 0.539 69.412 68.868 0.009 0.000 1.007 53 T HN 0.049 8.282 8.240 -0.011 0.000 0.502 54 V N 6.479 126.403 119.914 0.017 0.000 2.610 54 V HA 0.275 4.433 4.120 0.063 0.000 0.288 54 V C -2.454 173.698 176.094 0.097 0.000 1.055 54 V CA -2.437 59.892 62.300 0.048 0.000 0.902 54 V CB 3.078 34.906 31.823 0.008 0.000 1.030 54 V HN 0.730 8.841 8.190 0.017 0.089 0.448 55 P HA -0.060 4.424 4.420 0.107 0.000 0.264 55 P C -0.858 176.526 177.300 0.140 0.000 1.179 55 P CA 0.348 63.521 63.100 0.122 0.000 0.763 55 P CB 0.393 32.175 31.700 0.135 0.000 0.806 56 K N 1.583 122.064 120.400 0.135 0.000 2.358 56 K HA 0.086 4.527 4.320 0.201 0.000 0.197 56 K C 1.955 178.587 176.600 0.053 0.000 1.025 56 K CA 0.102 56.475 56.287 0.144 0.000 1.104 56 K CB 0.709 33.316 32.500 0.178 0.000 0.855 56 K HN -0.130 8.132 8.250 0.113 0.055 0.531 57 G N 0.278 109.096 108.800 0.031 0.000 2.503 57 G HA2 -0.233 3.729 3.960 0.004 0.000 0.221 57 G HA3 -0.233 3.719 3.960 -0.014 0.000 0.221 57 G C -0.640 174.242 174.900 -0.029 0.000 1.131 57 G CA 2.083 47.181 45.100 -0.003 0.000 0.756 57 G HN -0.029 8.235 8.290 0.045 0.054 0.572 58 I N -3.524 117.021 120.570 -0.040 0.000 2.860 58 I HA 0.146 4.344 4.170 -0.058 -0.063 0.297 58 I C -2.328 173.757 176.117 -0.053 0.000 1.625 58 I CA -0.734 60.532 61.300 -0.057 0.000 0.773 58 I CB 0.754 38.711 38.000 -0.072 0.000 1.973 58 I HN -0.523 7.652 8.210 -0.027 0.018 0.588 59 A N 1.578 124.364 122.820 -0.057 0.000 2.411 59 A HA 0.772 5.318 4.320 -0.027 -0.242 0.285 59 A C -1.211 176.218 177.584 -0.259 0.000 1.129 59 A CA -1.412 50.601 52.037 -0.041 0.000 0.736 59 A CB 2.583 21.664 19.000 0.135 0.000 1.186 59 A HN -0.919 7.064 8.150 -0.071 0.124 0.445 60 V N 6.708 126.493 119.914 -0.215 0.000 2.498 60 V HA 0.280 4.273 4.120 -0.516 -0.183 0.279 60 V C -2.258 173.708 176.094 -0.214 0.000 1.048 60 V CA -0.671 61.440 62.300 -0.315 0.000 0.967 60 V CB 2.095 33.826 31.823 -0.154 0.000 0.988 60 V HN 0.024 8.147 8.190 -0.112 0.000 0.473 61 F N 5.289 125.271 119.950 0.052 0.000 2.678 61 F HA 0.865 5.404 4.527 -0.135 -0.093 0.308 61 F C -2.261 173.676 175.800 0.228 0.000 1.118 61 F CA -2.778 55.213 58.000 -0.016 0.000 0.959 61 F CB 2.107 41.034 39.000 -0.122 0.000 1.305 61 F HN 1.057 8.884 8.300 -0.609 0.108 0.443 62 H N -1.334 117.876 119.070 0.233 0.000 2.524 62 H HA 0.329 5.191 4.556 0.439 -0.042 0.353 62 H C -1.246 174.153 175.328 0.119 0.000 1.136 62 H CA -1.922 54.278 56.048 0.254 0.000 1.193 62 H CB 3.969 33.819 29.762 0.147 0.000 1.558 62 H HN 0.393 8.788 8.280 0.191 0.000 0.515 63 F N 0.504 120.574 119.950 0.200 0.000 2.440 63 F HA 0.629 5.354 4.527 0.068 -0.156 0.328 63 F C -0.321 175.515 175.800 0.059 0.000 1.070 63 F CA -1.488 56.565 58.000 0.088 0.000 1.011 63 F CB 1.908 40.935 39.000 0.045 0.000 1.226 63 F HN 0.782 9.435 8.300 0.788 0.120 0.491 64 R N -0.952 119.663 120.500 0.192 0.000 2.532 64 R HA 0.714 5.287 4.340 0.115 -0.164 0.297 64 R C -0.702 175.650 176.300 0.086 0.000 0.984 64 R CA -2.022 54.146 56.100 0.113 0.000 0.884 64 R CB 2.709 33.050 30.300 0.068 0.000 1.182 64 R HN 1.007 9.251 8.270 0.166 0.125 0.442 65 T N 6.978 121.571 114.554 0.065 0.000 2.794 65 T HA 0.549 4.922 4.350 0.039 0.000 0.280 65 T C -0.564 174.157 174.700 0.035 0.000 0.987 65 T CA -2.412 59.714 62.100 0.042 0.000 0.993 65 T CB 0.825 69.711 68.868 0.030 0.000 0.939 65 T HN 0.046 8.324 8.240 0.065 0.000 0.449 66 P HA -0.221 4.213 4.420 0.023 0.000 0.218 66 P C -0.258 177.058 177.300 0.026 0.000 1.146 66 P CA 2.233 65.348 63.100 0.026 0.000 0.813 66 P CB -0.121 31.593 31.700 0.024 0.000 0.778 67 Q N -3.046 116.772 119.800 0.030 0.000 2.364 67 Q HA -0.117 4.239 4.340 0.027 0.000 0.209 67 Q C 0.744 176.759 176.000 0.026 0.000 0.977 67 Q CA 0.288 56.109 55.803 0.029 0.000 0.885 67 Q CB -0.043 28.717 28.738 0.036 0.000 0.941 67 Q HN -0.124 8.132 8.270 0.032 0.034 0.464 68 G N -1.398 107.418 108.800 0.027 0.000 2.427 68 G HA2 -0.335 3.640 3.960 0.026 0.000 0.193 68 G HA3 -0.335 3.638 3.960 0.022 0.000 0.193 68 G C -1.412 173.503 174.900 0.026 0.000 1.086 68 G CA -0.464 44.651 45.100 0.025 0.000 0.818 68 G HN 0.084 8.197 8.290 0.029 0.195 0.490 69 E N -0.512 119.706 120.200 0.031 0.000 2.277 69 E HA 0.368 4.733 4.350 0.024 0.000 0.266 69 E C -1.635 174.990 176.600 0.042 0.000 0.901 69 E CA -1.593 54.825 56.400 0.030 0.000 0.782 69 E CB 3.061 32.776 29.700 0.025 0.000 1.228 69 E HN -0.456 7.925 8.360 0.035 0.000 0.424 70 L N 3.569 124.813 121.223 0.035 0.000 2.372 70 L HA 0.488 4.990 4.340 0.075 -0.117 0.273 70 L C -1.732 175.152 176.870 0.022 0.000 0.989 70 L CA -0.909 53.959 54.840 0.046 0.000 0.841 70 L CB 0.419 42.501 42.059 0.038 0.000 1.225 70 L HN 0.307 8.551 8.230 0.022 0.000 0.414 71 V N 6.324 126.276 119.914 0.063 0.000 2.667 71 V HA 0.357 4.456 4.120 -0.035 0.000 0.308 71 V C -1.700 174.410 176.094 0.026 0.000 1.048 71 V CA -1.616 60.702 62.300 0.030 0.000 0.928 71 V CB 2.696 34.538 31.823 0.032 0.000 1.004 71 V HN 0.781 9.049 8.190 0.129 0.000 0.444 72 E N 2.713 122.839 120.200 -0.123 0.000 2.266 72 E HA 0.168 4.404 4.350 -0.191 0.000 0.268 72 E C -2.121 174.516 176.600 0.061 0.000 0.879 72 E CA -1.103 55.117 56.400 -0.299 0.000 0.762 72 E CB 2.704 31.848 29.700 -0.926 0.000 1.199 72 E HN 0.086 8.380 8.360 -0.110 0.000 0.422 73 I N 2.238 122.979 120.570 0.285 0.000 2.619 73 I HA 0.193 4.399 4.170 0.060 0.000 0.292 73 I C -1.838 174.193 176.117 -0.143 0.000 1.100 73 I CA -1.752 59.630 61.300 0.137 0.000 1.043 73 I CB 3.983 42.249 38.000 0.442 0.000 1.239 73 I HN 0.979 9.401 8.210 0.528 0.104 0.420 74 D N 6.674 126.973 120.400 -0.169 0.000 2.303 74 D HA 0.257 4.736 4.640 -0.268 0.000 0.236 74 D C -0.606 175.528 176.300 -0.276 0.000 1.068 74 D CA -0.368 53.500 54.000 -0.219 0.000 0.830 74 D CB 2.191 42.935 40.800 -0.093 0.000 1.109 74 D HN 0.293 8.607 8.370 -0.092 0.000 0.496 75 G N 0.484 109.062 108.800 -0.370 0.000 2.838 75 G HA2 -0.053 3.802 3.960 -0.176 0.000 0.210 75 G HA3 -0.053 3.936 3.960 -0.254 -0.181 0.210 75 G C 0.132 174.962 174.900 -0.115 0.000 1.153 75 G CA 0.819 45.778 45.100 -0.236 0.000 0.778 75 G HN 0.406 8.448 8.290 -0.425 -0.007 0.539 76 R N -0.509 119.925 120.500 -0.111 0.000 2.103 76 R HA 0.101 4.405 4.340 -0.060 0.000 0.212 76 R C 1.086 177.354 176.300 -0.053 0.000 1.107 76 R CA 1.341 57.399 56.100 -0.070 0.000 1.025 76 R CB 0.648 30.909 30.300 -0.065 0.000 0.929 76 R HN -0.197 7.946 8.270 -0.138 0.044 0.456 77 A N -2.742 120.045 122.820 -0.054 0.000 2.197 77 A HA 0.076 4.377 4.320 -0.031 0.000 0.210 77 A C 0.542 178.105 177.584 -0.035 0.000 1.180 77 A CA 1.143 53.157 52.037 -0.038 0.000 0.846 77 A CB 0.143 19.124 19.000 -0.031 0.000 0.884 77 A HN -0.095 8.014 8.150 -0.067 0.000 0.487 78 L N -1.138 120.057 121.223 -0.046 0.000 3.062 78 L HA 0.192 4.517 4.340 -0.026 0.000 0.255 78 L C -0.927 175.927 176.870 -0.027 0.000 1.274 78 L CA -1.324 53.494 54.840 -0.036 0.000 1.047 78 L CB -0.014 42.021 42.059 -0.041 0.000 1.402 78 L HN -0.758 7.433 8.230 -0.065 0.000 0.550 79 V N 2.273 122.173 119.914 -0.023 0.000 2.390 79 V HA -0.128 3.991 4.120 -0.001 0.000 0.260 79 V C -1.035 175.059 176.094 0.000 0.000 1.043 79 V CA 0.032 62.327 62.300 -0.008 0.000 1.047 79 V CB -1.071 30.747 31.823 -0.008 0.000 1.066 79 V HN -0.441 7.661 8.190 -0.028 0.071 0.481 80 A N 8.975 131.799 122.820 0.008 0.000 2.320 80 A HA 0.451 4.774 4.320 0.004 0.000 0.334 80 A C -2.297 175.295 177.584 0.014 0.000 1.147 80 A CA -1.120 50.922 52.037 0.008 0.000 0.820 80 A CB 2.574 21.577 19.000 0.005 0.000 1.218 80 A HN -0.347 7.811 8.150 0.013 0.000 0.482 81 R N 0.347 120.853 120.500 0.011 0.000 2.335 81 R HA 0.394 4.745 4.340 0.017 0.000 0.302 81 R C -2.087 174.219 176.300 0.011 0.000 1.147 81 R CA -2.809 53.299 56.100 0.013 0.000 1.111 81 R CB -0.250 30.056 30.300 0.011 0.000 1.122 81 R HN 0.224 8.498 8.270 0.007 0.000 0.557 82 P HA -0.116 4.308 4.420 0.007 0.000 0.199 82 P C 1.370 178.676 177.300 0.009 0.000 1.169 82 P CA 1.210 64.315 63.100 0.009 0.000 0.900 82 P CB 0.333 32.039 31.700 0.010 0.000 0.733 83 E N -1.186 119.020 120.200 0.010 0.000 2.219 83 E HA -0.219 4.136 4.350 0.008 0.000 0.198 83 E C 1.605 178.210 176.600 0.009 0.000 0.998 83 E CA 2.360 58.765 56.400 0.009 0.000 0.818 83 E CB -0.843 28.863 29.700 0.011 0.000 0.741 83 E HN 0.235 8.602 8.360 0.012 0.000 0.477 84 E N -2.422 117.784 120.200 0.010 0.000 2.502 84 E HA -0.091 4.265 4.350 0.009 0.000 0.194 84 E C -1.129 175.476 176.600 0.007 0.000 1.062 84 E CA -0.936 55.470 56.400 0.009 0.000 0.867 84 E CB -0.385 29.322 29.700 0.011 0.000 0.888 84 E HN -0.320 8.001 8.360 0.011 0.045 0.510 85 R N -3.808 116.696 120.500 0.007 0.000 1.430 85 R HA -0.456 3.920 4.340 0.004 -0.033 0.469 85 R C -2.233 174.070 176.300 0.005 0.000 1.339 85 R CA 1.190 57.293 56.100 0.005 0.000 1.404 85 R CB -0.498 29.805 30.300 0.004 0.000 3.597 85 R HN 0.188 8.252 8.270 0.007 0.211 0.523 86 I N 0.000 120.572 120.570 0.003 0.000 2.984 86 I HA 0.000 4.172 4.170 0.003 0.000 0.288 86 I CA 0.000 61.301 61.300 0.002 0.000 1.566 86 I CB 0.000 38.001 38.000 0.001 0.000 1.214 86 I HN 0.000 8.212 8.210 0.003 0.000 0.494