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 1jxf_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANATVKMGSD SGALVFEPST VTIKAGEEVK WVNNKLSPHN IVFAADGVDA DATA SEQUENCE DTAAKLSHKG LAFAAGESFT STFTEPGTYT YYCEPHRGAG MVGKVVVD 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 A HA 0.000 4.294 4.320 -0.043 0.000 0.244 1 A C 0.000 177.529 177.584 -0.092 0.000 1.274 1 A CA 0.000 52.008 52.037 -0.047 0.000 0.836 1 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 2 N N -1.462 117.176 118.700 -0.104 0.000 2.497 2 N HA -0.088 4.680 4.740 -0.198 -0.147 0.271 2 N C -0.636 174.769 175.510 -0.175 0.000 1.142 2 N CA -0.252 52.705 53.050 -0.156 0.000 0.965 2 N CB 0.494 38.904 38.487 -0.128 0.000 1.077 2 N HN -0.071 8.260 8.380 -0.081 0.000 0.462 3 A N 2.706 125.365 122.820 -0.270 0.000 2.330 3 A HA 0.323 4.539 4.320 -0.174 0.000 0.329 3 A C -1.866 175.523 177.584 -0.324 0.000 1.135 3 A CA -1.039 50.839 52.037 -0.265 0.000 0.817 3 A CB 2.201 21.026 19.000 -0.291 0.000 1.269 3 A HN -0.044 7.887 8.150 -0.364 0.000 0.469 4 T N 1.624 116.023 114.554 -0.258 0.000 2.991 4 T HA 0.829 5.180 4.350 -0.390 -0.235 0.303 4 T C -0.904 173.669 174.700 -0.212 0.000 1.015 4 T CA -0.270 61.670 62.100 -0.267 0.000 1.007 4 T CB 2.345 71.118 68.868 -0.159 0.000 1.034 4 T HN -0.116 8.014 8.240 -0.183 0.000 0.446 5 V N 5.403 125.137 119.914 -0.301 0.000 2.656 5 V HA 0.214 4.464 4.120 0.023 -0.116 0.307 5 V C -2.338 173.824 176.094 0.113 0.000 1.051 5 V CA -1.185 61.075 62.300 -0.067 0.000 0.893 5 V CB 4.145 35.955 31.823 -0.022 0.000 0.999 5 V HN 0.423 8.308 8.190 -0.510 0.000 0.426 6 K N 3.993 124.498 120.400 0.175 0.000 2.206 6 K HA 0.493 4.918 4.320 0.176 0.000 0.264 6 K C 0.132 176.824 176.600 0.154 0.000 0.967 6 K CA -1.815 54.566 56.287 0.156 0.000 0.844 6 K CB 1.841 34.383 32.500 0.068 0.000 1.099 6 K HN 0.382 8.727 8.250 0.160 0.000 0.441 7 M N 5.125 124.789 119.600 0.107 0.000 3.700 7 M HA -0.022 4.322 4.480 -0.225 0.000 0.190 7 M C -1.057 174.995 176.300 -0.413 0.000 1.422 7 M CA 0.651 55.846 55.300 -0.175 0.000 1.646 7 M CB -1.959 30.603 32.600 -0.064 0.000 1.154 7 M HN 0.159 8.537 8.290 0.148 0.000 0.506 8 G N -1.470 107.155 108.800 -0.293 0.000 2.564 8 G HA2 0.075 3.994 3.960 -0.282 0.000 0.139 8 G HA3 0.075 4.119 3.960 -0.053 -0.116 0.139 8 G C -2.562 172.289 174.900 -0.081 0.000 1.147 8 G CA 0.057 45.046 45.100 -0.184 0.000 1.031 8 G HN -0.054 8.036 8.290 -0.188 0.088 0.482 9 S N -0.961 114.723 115.700 -0.028 0.000 2.535 9 S HA 0.220 4.687 4.470 -0.004 0.000 0.272 9 S C -1.962 172.638 174.600 -0.001 0.000 1.149 9 S CA -0.691 57.503 58.200 -0.010 0.000 0.888 9 S CB 2.585 65.778 63.200 -0.011 0.000 1.110 9 S HN 0.090 8.646 8.310 -0.010 -0.252 0.463 10 D N 4.565 124.966 120.400 0.002 0.000 2.671 10 D HA 0.121 4.763 4.640 0.002 0.000 0.228 10 D C -0.785 175.515 176.300 -0.000 0.000 1.102 10 D CA 1.258 55.259 54.000 0.002 0.000 1.044 10 D CB -1.858 38.944 40.800 0.003 0.000 1.113 10 D HN 0.405 8.778 8.370 0.005 0.000 0.480 11 S N 1.068 116.766 115.700 -0.003 0.000 5.768 11 S HA 0.193 4.660 4.470 -0.004 0.000 0.129 11 S C -0.486 174.109 174.600 -0.008 0.000 1.124 11 S CA 0.314 58.511 58.200 -0.005 0.000 1.411 11 S CB 1.170 64.368 63.200 -0.003 0.000 1.995 11 S HN 0.369 8.633 8.310 -0.003 0.045 0.565 12 G N 0.261 109.056 108.800 -0.009 0.000 3.669 12 G HA2 0.013 3.963 3.960 -0.015 0.000 0.230 12 G HA3 0.013 3.963 3.960 -0.016 0.000 0.230 12 G C -2.131 172.759 174.900 -0.017 0.000 2.671 12 G CA 0.679 45.771 45.100 -0.014 0.000 0.975 12 G HN -0.627 7.658 8.290 -0.008 0.000 0.448 13 A N -0.023 122.789 122.820 -0.013 0.000 2.459 13 A HA 0.361 4.668 4.320 -0.022 0.000 0.296 13 A C -2.014 175.560 177.584 -0.017 0.000 1.039 13 A CA -0.881 51.146 52.037 -0.017 0.000 0.698 13 A CB 2.448 21.439 19.000 -0.014 0.000 1.261 13 A HN -0.176 7.968 8.150 -0.010 0.000 0.405 14 L N 1.895 123.109 121.223 -0.015 0.000 2.363 14 L HA 0.170 4.520 4.340 0.016 0.000 0.286 14 L C -1.225 175.585 176.870 -0.099 0.000 1.106 14 L CA 0.429 55.261 54.840 -0.012 0.000 0.859 14 L CB -0.480 41.614 42.059 0.058 0.000 1.223 14 L HN 0.224 8.439 8.230 -0.024 0.000 0.446 15 V N -3.900 115.899 119.914 -0.192 0.000 3.181 15 V HA 0.346 4.416 4.120 -0.084 0.000 0.308 15 V C -2.021 173.889 176.094 -0.306 0.000 1.214 15 V CA -3.031 59.179 62.300 -0.151 0.000 1.053 15 V CB 3.460 35.268 31.823 -0.025 0.000 1.069 15 V HN -0.724 7.338 8.190 -0.214 0.000 0.441 16 F N -0.466 119.495 119.950 0.018 0.000 2.366 16 F HA 0.355 4.936 4.527 0.091 0.000 0.366 16 F C -1.355 174.499 175.800 0.090 0.000 1.096 16 F CA -0.810 57.226 58.000 0.061 0.000 1.060 16 F CB 1.414 40.410 39.000 -0.005 0.000 1.282 16 F HN 0.344 8.771 8.300 0.211 0.000 0.450 17 E N 3.353 123.697 120.200 0.240 0.000 2.248 17 E HA 0.559 5.154 4.350 0.187 -0.133 0.267 17 E C -2.580 174.122 176.600 0.170 0.000 0.877 17 E CA -3.983 52.522 56.400 0.175 0.000 0.759 17 E CB 4.172 33.932 29.700 0.099 0.000 1.182 17 E HN -0.184 8.289 8.360 0.189 0.000 0.418 18 P HA 0.322 4.815 4.420 0.123 0.000 0.276 18 P C -0.797 176.624 177.300 0.202 0.000 1.235 18 P CA -0.509 62.676 63.100 0.141 0.000 0.772 18 P CB 1.526 33.286 31.700 0.100 0.000 0.871 19 S N 0.348 116.150 115.700 0.171 0.000 2.440 19 S HA -0.309 4.399 4.470 0.202 -0.116 0.240 19 S C -0.375 174.317 174.600 0.155 0.000 1.014 19 S CA 2.015 60.312 58.200 0.161 0.000 0.980 19 S CB 0.339 63.606 63.200 0.112 0.000 0.775 19 S HN 0.237 8.629 8.310 0.137 0.000 0.499 20 T N 1.220 115.865 114.554 0.152 0.000 2.991 20 T HA 0.763 5.482 4.350 0.193 -0.253 0.303 20 T C -0.800 173.989 174.700 0.150 0.000 1.015 20 T CA -0.706 61.486 62.100 0.154 0.000 1.007 20 T CB 2.939 71.871 68.868 0.107 0.000 1.034 20 T HN -0.681 7.604 8.240 0.136 0.036 0.446 21 V N 2.981 123.006 119.914 0.185 0.000 2.735 21 V HA 0.577 4.761 4.120 0.107 0.000 0.310 21 V C -1.919 174.276 176.094 0.168 0.000 1.061 21 V CA -2.277 60.114 62.300 0.153 0.000 0.913 21 V CB 3.304 35.211 31.823 0.140 0.000 1.005 21 V HN 0.142 8.472 8.190 0.234 0.000 0.428 22 T N 6.477 121.102 114.554 0.118 0.000 2.847 22 T HA 0.881 5.563 4.350 0.155 -0.239 0.291 22 T C -0.047 174.709 174.700 0.093 0.000 0.998 22 T CA -0.677 61.493 62.100 0.116 0.000 0.967 22 T CB 0.851 69.767 68.868 0.080 0.000 0.954 22 T HN -0.044 8.246 8.240 0.082 0.000 0.441 23 I N 0.582 121.232 120.570 0.133 0.000 3.457 23 I HA 0.567 4.762 4.170 0.041 0.000 0.307 23 I C -2.067 174.109 176.117 0.098 0.000 1.138 23 I CA -2.807 58.543 61.300 0.085 0.000 0.974 23 I CB 3.259 41.276 38.000 0.030 0.000 1.324 23 I HN -0.055 8.277 8.210 0.202 0.000 0.485 24 K N -0.111 120.326 120.400 0.062 0.000 2.136 24 K HA -0.050 4.303 4.320 0.055 0.000 0.237 24 K C -0.576 176.079 176.600 0.090 0.000 1.048 24 K CA 0.040 56.362 56.287 0.058 0.000 0.880 24 K CB 0.579 33.096 32.500 0.029 0.000 1.105 24 K HN 0.211 8.589 8.250 0.030 -0.110 0.507 25 A N -0.250 122.611 122.820 0.069 0.000 2.621 25 A HA 0.286 4.844 4.320 0.112 -0.170 0.329 25 A C -0.189 177.432 177.584 0.062 0.000 1.458 25 A CA -0.553 51.530 52.037 0.077 0.000 1.052 25 A CB -0.452 18.580 19.000 0.055 0.000 1.142 25 A HN 0.116 8.295 8.150 0.050 0.000 0.523 26 G N 3.888 112.733 108.800 0.075 0.000 2.977 26 G HA2 -0.137 3.854 3.960 0.051 0.000 0.211 26 G HA3 -0.137 3.843 3.960 0.033 0.000 0.211 26 G C -0.467 174.451 174.900 0.030 0.000 0.994 26 G CA -0.047 45.081 45.100 0.048 0.000 0.795 26 G HN -0.098 8.261 8.290 0.114 0.000 0.518 27 E N 0.525 120.738 120.200 0.022 0.000 2.376 27 E HA 0.096 4.422 4.350 -0.040 0.000 0.254 27 E C -1.311 175.227 176.600 -0.103 0.000 1.213 27 E CA -0.341 56.033 56.400 -0.043 0.000 0.945 27 E CB 1.468 31.126 29.700 -0.069 0.000 1.057 27 E HN -0.042 8.345 8.360 0.046 0.000 0.479 28 E N -2.395 117.693 120.200 -0.186 0.000 2.303 28 E HA 0.727 5.050 4.350 -0.258 -0.128 0.254 28 E C -0.843 175.455 176.600 -0.504 0.000 0.979 28 E CA -1.248 54.989 56.400 -0.272 0.000 0.843 28 E CB 3.140 32.761 29.700 -0.132 0.000 1.245 28 E HN 0.092 8.355 8.360 -0.162 0.000 0.413 29 V N -2.100 117.471 119.914 -0.571 0.000 2.808 29 V HA 0.311 4.200 4.120 -0.621 -0.141 0.308 29 V C -1.957 173.791 176.094 -0.576 0.000 1.099 29 V CA -1.361 60.488 62.300 -0.751 0.000 0.920 29 V CB 3.642 34.705 31.823 -1.267 0.000 1.014 29 V HN 0.112 8.070 8.190 -0.387 0.000 0.425 30 K N 3.340 123.437 120.400 -0.505 0.000 2.203 30 K HA 0.884 5.382 4.320 -0.072 -0.221 0.251 30 K C -1.584 174.805 176.600 -0.352 0.000 0.944 30 K CA -2.325 53.806 56.287 -0.260 0.000 0.829 30 K CB 3.832 36.257 32.500 -0.126 0.000 1.125 30 K HN -0.133 7.822 8.250 -0.492 0.000 0.430 31 W N 1.834 123.100 121.300 -0.056 0.000 2.758 31 W HA 0.927 5.785 4.660 -0.042 -0.223 0.355 31 W C -0.500 175.985 176.519 -0.056 0.000 1.223 31 W CA -1.427 55.889 57.345 -0.049 0.000 1.182 31 W CB 4.216 33.652 29.460 -0.039 0.000 1.464 31 W HN 0.048 8.422 8.180 0.323 0.000 0.630 32 V N -3.319 116.723 119.914 0.213 0.000 2.971 32 V HA 0.309 4.455 4.120 0.043 0.000 0.309 32 V C -1.383 174.757 176.094 0.077 0.000 1.130 32 V CA -1.725 60.626 62.300 0.086 0.000 0.964 32 V CB 4.000 35.851 31.823 0.047 0.000 1.029 32 V HN -0.238 8.139 8.190 0.312 0.000 0.427 33 N N 4.622 123.337 118.700 0.024 0.000 2.525 33 N HA -0.003 4.766 4.740 0.048 0.000 0.271 33 N C -1.286 174.249 175.510 0.041 0.000 1.194 33 N CA 1.082 54.148 53.050 0.028 0.000 0.964 33 N CB 1.100 39.584 38.487 -0.005 0.000 1.126 33 N HN 0.103 8.483 8.380 -0.001 0.000 0.452 34 N N 0.588 119.331 118.700 0.071 0.000 3.439 34 N HA 0.018 4.778 4.740 0.034 0.000 0.343 34 N C -1.462 174.081 175.510 0.055 0.000 1.597 34 N CA -0.781 52.307 53.050 0.063 0.000 0.733 34 N CB 2.256 40.785 38.487 0.070 0.000 1.973 34 N HN 0.085 8.532 8.380 0.111 0.000 0.646 35 K N -0.420 120.003 120.400 0.038 0.000 2.362 35 K HA 0.135 4.425 4.320 -0.050 0.000 0.245 35 K C -0.840 175.724 176.600 -0.062 0.000 1.040 35 K CA -0.715 55.560 56.287 -0.020 0.000 0.961 35 K CB 1.018 33.504 32.500 -0.024 0.000 1.252 35 K HN 0.230 8.504 8.250 0.041 0.000 0.503 36 L N -6.505 114.627 121.223 -0.151 0.000 3.898 36 L HA -0.335 3.878 4.340 -0.211 0.000 0.407 36 L C -1.268 175.266 176.870 -0.561 0.000 1.207 36 L CA 0.231 54.910 54.840 -0.267 0.000 0.931 36 L CB -1.984 39.989 42.059 -0.142 0.000 2.014 36 L HN 0.374 8.529 8.230 -0.125 0.000 0.858 37 S N -0.948 114.494 115.700 -0.429 0.000 2.600 37 S HA 0.105 4.268 4.470 -0.619 -0.065 0.265 37 S C -0.675 173.660 174.600 -0.441 0.000 1.325 37 S CA -1.673 56.238 58.200 -0.482 0.000 1.002 37 S CB 0.909 63.868 63.200 -0.401 0.000 0.921 37 S HN -0.450 7.675 8.310 -0.292 0.010 0.554 38 P HA 0.211 4.537 4.420 -0.506 -0.209 0.274 38 P C -1.503 175.655 177.300 -0.237 0.000 1.246 38 P CA -0.512 62.316 63.100 -0.453 0.000 0.795 38 P CB 0.871 32.325 31.700 -0.410 0.000 1.006 39 H N -0.346 118.705 119.070 -0.032 0.000 2.953 39 H HA 0.301 4.853 4.556 -0.006 0.000 0.290 39 H C -0.668 174.702 175.328 0.070 0.000 1.113 39 H CA -1.121 54.938 56.048 0.018 0.000 1.454 39 H CB 1.694 31.465 29.762 0.016 0.000 1.525 39 H HN -0.162 8.158 8.280 0.066 0.000 0.505 40 N N 2.029 120.842 118.700 0.188 0.000 2.408 40 N HA 0.351 5.201 4.740 0.183 0.000 0.260 40 N C -0.959 174.618 175.510 0.112 0.000 1.242 40 N CA -0.415 52.721 53.050 0.143 0.000 0.959 40 N CB 1.809 40.349 38.487 0.089 0.000 1.201 40 N HN 0.148 8.601 8.380 0.122 0.000 0.511 41 I N 0.157 120.720 120.570 -0.012 0.000 2.576 41 I HA 0.180 4.446 4.170 -0.074 -0.141 0.279 41 I C -2.088 173.895 176.117 -0.223 0.000 1.114 41 I CA -0.369 60.822 61.300 -0.182 0.000 1.076 41 I CB 1.696 39.394 38.000 -0.503 0.000 1.212 41 I HN -0.296 7.901 8.210 -0.021 0.000 0.472 42 V N 4.481 124.275 119.914 -0.199 0.000 2.409 42 V HA 0.481 4.527 4.120 -0.124 0.000 0.291 42 V C -1.871 173.974 176.094 -0.416 0.000 1.020 42 V CA -2.201 59.990 62.300 -0.183 0.000 0.848 42 V CB 1.426 33.269 31.823 0.033 0.000 0.990 42 V HN -0.032 8.066 8.190 -0.155 0.000 0.430 43 F N 8.623 128.452 119.950 -0.202 0.000 2.377 43 F HA 0.140 4.699 4.527 -0.257 -0.186 0.360 43 F C -0.299 175.408 175.800 -0.154 0.000 1.147 43 F CA -1.378 56.522 58.000 -0.166 0.000 1.170 43 F CB -0.665 38.344 39.000 0.015 0.000 1.339 43 F HN 0.588 8.925 8.300 0.061 0.000 0.552 44 A N 6.316 129.086 122.820 -0.084 0.000 2.444 44 A HA 0.007 4.376 4.320 0.082 0.000 0.273 44 A C -1.250 176.374 177.584 0.067 0.000 1.136 44 A CA -0.599 51.465 52.037 0.045 0.000 0.799 44 A CB 0.648 19.763 19.000 0.191 0.000 1.081 44 A HN -0.084 7.788 8.150 -0.465 0.000 0.509 45 A N 4.356 127.203 122.820 0.045 0.000 2.509 45 A HA -0.217 4.063 4.320 -0.066 0.000 0.282 45 A C -0.873 176.694 177.584 -0.029 0.000 1.159 45 A CA 0.803 52.828 52.037 -0.021 0.000 0.863 45 A CB -0.611 18.375 19.000 -0.024 0.000 1.029 45 A HN 0.479 8.662 8.150 0.054 0.000 0.542 46 D N 4.452 124.816 120.400 -0.061 0.000 2.517 46 D HA 0.071 4.697 4.640 -0.023 0.000 0.301 46 D C -0.553 175.682 176.300 -0.109 0.000 1.202 46 D CA -0.400 53.572 54.000 -0.046 0.000 0.910 46 D CB 0.094 40.897 40.800 0.005 0.000 1.021 46 D HN -0.319 7.992 8.370 -0.098 0.000 0.499 47 G N -0.270 108.455 108.800 -0.125 0.000 2.278 47 G HA2 -0.328 3.568 3.960 -0.106 0.000 0.210 47 G HA3 -0.328 3.542 3.960 -0.150 0.000 0.210 47 G C -1.106 173.664 174.900 -0.216 0.000 1.000 47 G CA -0.110 44.901 45.100 -0.148 0.000 0.635 47 G HN -0.100 8.129 8.290 -0.102 0.000 0.495 48 V N -0.229 119.495 119.914 -0.317 0.000 3.406 48 V HA 0.116 4.037 4.120 -0.333 0.000 0.305 48 V C -1.014 174.941 176.094 -0.232 0.000 1.136 48 V CA -1.642 60.417 62.300 -0.401 0.000 1.011 48 V CB 1.963 33.244 31.823 -0.904 0.000 1.221 48 V HN -0.368 7.563 8.190 -0.319 0.068 0.454 49 D N 0.860 121.150 120.400 -0.182 0.000 2.384 49 D HA -0.017 4.575 4.640 -0.080 0.000 0.244 49 D C 0.378 176.643 176.300 -0.058 0.000 1.251 49 D CA 0.979 54.926 54.000 -0.089 0.000 0.961 49 D CB 1.572 42.342 40.800 -0.051 0.000 1.116 49 D HN 0.025 8.273 8.370 -0.203 0.000 0.484 50 A N 0.424 123.228 122.820 -0.028 0.000 1.843 50 A HA -0.175 4.143 4.320 -0.004 0.000 0.213 50 A C 1.333 178.921 177.584 0.007 0.000 1.239 50 A CA 3.040 55.073 52.037 -0.007 0.000 0.606 50 A CB 0.440 19.438 19.000 -0.005 0.000 0.903 50 A HN 0.411 8.545 8.150 -0.027 0.000 0.455 51 D N -1.902 118.499 120.400 0.002 0.000 2.191 51 D HA -0.374 4.266 4.640 -0.000 0.000 0.195 51 D C 1.739 178.047 176.300 0.013 0.000 1.003 51 D CA 4.092 58.094 54.000 0.003 0.000 0.867 51 D CB -0.857 39.943 40.800 -0.001 0.000 0.926 51 D HN 0.484 8.852 8.370 -0.004 0.000 0.450 52 T N 0.539 115.109 114.554 0.027 0.000 2.614 52 T HA -0.293 4.085 4.350 0.046 0.000 0.263 52 T C 1.133 175.898 174.700 0.109 0.000 1.055 52 T CA 4.321 66.462 62.100 0.069 0.000 1.162 52 T CB -0.100 68.821 68.868 0.088 0.000 0.863 52 T HN -0.232 8.013 8.240 0.015 0.004 0.414 53 A N -0.510 122.399 122.820 0.149 0.000 2.178 53 A HA -0.337 4.104 4.320 0.203 0.000 0.218 53 A C 1.305 178.938 177.584 0.081 0.000 1.157 53 A CA 2.247 54.383 52.037 0.165 0.000 0.689 53 A CB -0.823 18.255 19.000 0.129 0.000 0.787 53 A HN -0.567 7.637 8.150 0.090 0.000 0.465 54 A N 0.486 123.327 122.820 0.034 0.000 1.832 54 A HA -0.284 4.038 4.320 0.003 0.000 0.214 54 A C 2.084 179.632 177.584 -0.059 0.000 1.200 54 A CA 2.757 54.791 52.037 -0.006 0.000 0.610 54 A CB -0.831 18.162 19.000 -0.010 0.000 0.842 54 A HN 0.497 8.476 8.150 0.034 0.191 0.444 55 K N -1.809 118.556 120.400 -0.059 0.000 2.211 55 K HA -0.254 3.986 4.320 -0.133 0.000 0.204 55 K C 2.190 178.702 176.600 -0.147 0.000 1.047 55 K CA 2.643 58.869 56.287 -0.101 0.000 0.935 55 K CB -0.147 32.322 32.500 -0.053 0.000 0.728 55 K HN -0.611 7.621 8.250 -0.030 0.000 0.452 56 L N -4.382 116.796 121.223 -0.075 0.000 2.240 56 L HA -0.098 4.286 4.340 0.073 0.000 0.211 56 L C 0.230 177.199 176.870 0.165 0.000 1.106 56 L CA 1.583 56.434 54.840 0.018 0.000 0.793 56 L CB 0.621 42.530 42.059 -0.250 0.000 0.927 56 L HN -0.614 7.473 8.230 -0.046 0.115 0.446 57 S N -1.934 113.796 115.700 0.050 0.000 2.593 57 S HA -0.081 4.513 4.470 0.206 0.000 0.269 57 S C -0.551 173.822 174.600 -0.378 0.000 1.334 57 S CA 0.218 58.426 58.200 0.015 0.000 1.015 57 S CB 1.089 64.307 63.200 0.030 0.000 0.912 57 S HN -0.333 7.736 8.310 0.006 0.244 0.541 58 H N 2.071 120.964 119.070 -0.295 0.000 2.991 58 H HA 0.178 4.498 4.556 -0.394 0.000 0.304 58 H C -0.512 174.643 175.328 -0.288 0.000 1.040 58 H CA -0.547 55.230 56.048 -0.452 0.000 1.410 58 H CB 1.882 31.083 29.762 -0.935 0.000 1.529 58 H HN 0.638 8.757 8.280 -0.103 0.099 0.509 59 K N 4.937 125.267 120.400 -0.116 0.000 3.226 59 K HA 0.010 4.321 4.320 -0.015 0.000 0.268 59 K C -0.583 176.015 176.600 -0.004 0.000 1.217 59 K CA 0.047 56.310 56.287 -0.039 0.000 1.242 59 K CB -1.487 30.997 32.500 -0.027 0.000 1.389 59 K HN 0.571 8.728 8.250 -0.155 0.000 0.406 60 G N -0.990 107.817 108.800 0.011 0.000 3.175 60 G HA2 0.330 4.352 3.960 0.102 0.000 0.153 60 G HA3 0.330 4.404 3.960 0.189 0.000 0.153 60 G C -2.132 172.886 174.900 0.197 0.000 1.216 60 G CA -0.691 44.483 45.100 0.123 0.000 0.943 60 G HN -0.490 7.686 8.290 -0.037 0.092 0.611 61 L N -6.640 114.772 121.223 0.316 0.000 2.828 61 L HA 0.626 5.330 4.340 0.281 -0.195 0.264 61 L C -1.750 175.339 176.870 0.365 0.000 1.106 61 L CA -1.057 53.985 54.840 0.336 0.000 0.955 61 L CB 2.688 44.984 42.059 0.396 0.000 1.558 61 L HN -0.338 8.130 8.230 0.397 0.000 0.386 62 A N -2.512 120.519 122.820 0.351 0.000 2.408 62 A HA 0.312 4.760 4.320 0.213 0.000 0.295 62 A C -2.350 175.370 177.584 0.226 0.000 1.040 62 A CA -0.296 51.885 52.037 0.240 0.000 0.707 62 A CB 2.507 21.575 19.000 0.112 0.000 1.235 62 A HN 0.265 8.601 8.150 0.309 0.000 0.418 63 F N 2.467 122.411 119.950 -0.010 0.000 2.570 63 F HA 0.333 4.852 4.527 -0.013 0.000 0.290 63 F C 0.059 175.848 175.800 -0.019 0.000 0.910 63 F CA 0.151 58.144 58.000 -0.012 0.000 1.119 63 F CB 1.973 40.970 39.000 -0.005 0.000 0.922 63 F HN 0.170 8.675 8.300 0.342 0.000 0.703 64 A N 0.598 123.522 122.820 0.172 0.000 2.328 64 A HA 0.194 4.559 4.320 0.075 0.000 0.284 64 A C -0.940 176.661 177.584 0.028 0.000 1.160 64 A CA -0.809 51.274 52.037 0.076 0.000 0.818 64 A CB 0.464 19.494 19.000 0.049 0.000 1.087 64 A HN -0.301 7.961 8.150 0.188 0.000 0.504 65 A N 3.248 126.078 122.820 0.016 0.000 2.539 65 A HA -0.051 4.268 4.320 -0.002 0.000 0.306 65 A C -0.558 177.022 177.584 -0.006 0.000 1.392 65 A CA 0.273 52.311 52.037 0.001 0.000 1.060 65 A CB -1.227 17.773 19.000 0.001 0.000 1.134 65 A HN 0.588 8.750 8.150 0.020 0.000 0.542 66 G N 3.383 112.171 108.800 -0.019 0.000 3.609 66 G HA2 -0.141 3.808 3.960 -0.020 0.000 0.219 66 G HA3 -0.141 3.808 3.960 -0.018 0.000 0.219 66 G C -0.461 174.411 174.900 -0.048 0.000 0.951 66 G CA 0.175 45.260 45.100 -0.025 0.000 0.867 66 G HN -0.055 8.218 8.290 -0.027 0.000 0.478 67 E N 2.068 122.224 120.200 -0.074 0.000 2.354 67 E HA 0.119 4.404 4.350 -0.109 0.000 0.269 67 E C -1.248 175.224 176.600 -0.214 0.000 1.036 67 E CA 0.484 56.799 56.400 -0.142 0.000 0.876 67 E CB 0.939 30.535 29.700 -0.173 0.000 1.009 67 E HN -0.448 7.877 8.360 -0.059 0.000 0.416 68 S N 1.071 116.630 115.700 -0.236 0.000 2.627 68 S HA 0.239 4.569 4.470 -0.234 0.000 0.283 68 S C -1.371 173.090 174.600 -0.233 0.000 1.127 68 S CA -0.753 57.328 58.200 -0.199 0.000 0.863 68 S CB 2.764 65.946 63.200 -0.030 0.000 1.121 68 S HN 0.059 8.257 8.310 -0.185 0.000 0.479 69 F N -0.123 119.888 119.950 0.102 0.000 2.613 69 F HA 0.337 4.913 4.527 0.083 0.000 0.342 69 F C -1.569 174.381 175.800 0.249 0.000 1.066 69 F CA -1.402 56.639 58.000 0.070 0.000 1.002 69 F CB 3.615 42.402 39.000 -0.355 0.000 1.319 69 F HN 0.256 8.698 8.300 0.237 0.000 0.495 70 T N -0.398 114.487 114.554 0.552 0.000 2.903 70 T HA 0.875 5.683 4.350 0.342 -0.253 0.299 70 T C -1.141 173.905 174.700 0.577 0.000 1.093 70 T CA -0.963 61.395 62.100 0.431 0.000 1.002 70 T CB 3.180 72.196 68.868 0.246 0.000 1.127 70 T HN 0.191 8.816 8.240 0.643 0.000 0.488 71 S N 2.342 118.300 115.700 0.431 0.000 2.546 71 S HA 0.273 4.991 4.470 0.414 0.000 0.272 71 S C -2.108 172.613 174.600 0.202 0.000 1.140 71 S CA -1.479 56.995 58.200 0.457 0.000 0.920 71 S CB 1.522 65.260 63.200 0.898 0.000 1.083 71 S HN 0.192 8.607 8.310 0.175 0.000 0.476 72 T N 8.801 123.464 114.554 0.181 0.000 2.743 72 T HA 0.087 4.488 4.350 0.084 0.000 0.293 72 T C -0.594 174.254 174.700 0.247 0.000 0.945 72 T CA 0.642 62.823 62.100 0.135 0.000 1.030 72 T CB 0.250 69.156 68.868 0.064 0.000 0.912 72 T HN 0.440 8.767 8.240 0.146 0.000 0.483 73 F N 7.400 127.269 119.950 -0.136 0.000 2.986 73 F HA 0.359 4.716 4.527 -0.283 0.000 0.297 73 F C 0.406 176.175 175.800 -0.052 0.000 1.210 73 F CA -2.480 55.430 58.000 -0.150 0.000 1.346 73 F CB -1.543 37.392 39.000 -0.109 0.000 1.007 73 F HN 0.606 9.051 8.300 0.242 0.000 0.512 74 T N 1.375 115.993 114.554 0.107 0.000 2.612 74 T HA -0.242 4.245 4.350 0.076 -0.091 0.259 74 T C 0.502 175.244 174.700 0.070 0.000 1.065 74 T CA 3.097 65.241 62.100 0.074 0.000 1.167 74 T CB 0.174 69.072 68.868 0.049 0.000 0.863 74 T HN -0.404 7.811 8.240 0.081 0.074 0.407 75 E N 1.222 121.466 120.200 0.073 0.000 2.493 75 E HA 0.016 4.393 4.350 0.045 0.000 0.255 75 E C -1.832 174.819 176.600 0.086 0.000 0.999 75 E CA -1.009 55.435 56.400 0.073 0.000 0.934 75 E CB 0.845 30.595 29.700 0.082 0.000 0.940 75 E HN -0.000 8.402 8.360 0.070 0.000 0.473 76 P HA 0.029 4.472 4.420 0.038 0.000 0.275 76 P C -1.224 176.052 177.300 -0.040 0.000 1.276 76 P CA -0.390 62.720 63.100 0.018 0.000 0.782 76 P CB 0.534 32.240 31.700 0.010 0.000 0.851 77 G N 2.679 111.435 108.800 -0.074 0.000 2.588 77 G HA2 0.047 3.908 3.960 -0.165 0.000 0.281 77 G HA3 0.047 3.786 3.960 -0.368 0.000 0.281 77 G C -2.828 171.922 174.900 -0.249 0.000 1.223 77 G CA 0.695 45.661 45.100 -0.222 0.000 0.871 77 G HN -0.546 7.737 8.290 -0.012 0.000 0.492 78 T N 1.428 115.736 114.554 -0.410 0.000 2.930 78 T HA 0.496 4.934 4.350 -0.134 -0.169 0.313 78 T C -1.928 172.527 174.700 -0.408 0.000 1.019 78 T CA -1.694 60.246 62.100 -0.268 0.000 1.004 78 T CB 0.748 69.535 68.868 -0.136 0.000 0.987 78 T HN -0.065 7.865 8.240 -0.517 0.000 0.456 79 Y N 6.155 126.300 120.300 -0.259 0.000 2.330 79 Y HA 0.025 4.423 4.550 -0.254 0.000 0.336 79 Y C -1.297 174.747 175.900 0.240 0.000 1.036 79 Y CA -0.647 57.256 58.100 -0.328 0.000 1.125 79 Y CB 1.933 39.655 38.460 -1.231 0.000 1.194 79 Y HN 0.175 8.495 8.280 0.067 0.000 0.469 80 T N 5.350 120.195 114.554 0.485 0.000 2.809 80 T HA 0.486 5.206 4.350 0.350 -0.160 0.296 80 T C -1.790 172.990 174.700 0.134 0.000 1.015 80 T CA -0.483 61.814 62.100 0.328 0.000 0.954 80 T CB 0.995 69.920 68.868 0.094 0.000 0.950 80 T HN 0.549 8.994 8.240 0.342 0.000 0.450 81 Y N 5.769 125.839 120.300 -0.384 0.000 2.335 81 Y HA 0.839 4.987 4.550 -1.078 -0.245 0.338 81 Y C -2.283 173.128 175.900 -0.816 0.000 0.977 81 Y CA -3.425 54.066 58.100 -1.015 0.000 1.114 81 Y CB 1.473 38.891 38.460 -1.737 0.000 1.182 81 Y HN -0.291 7.921 8.280 -0.113 0.000 0.463 82 Y N -0.765 119.274 120.300 -0.435 0.000 2.693 82 Y HA 0.427 4.455 4.550 -0.871 0.000 0.331 82 Y C -1.705 174.142 175.900 -0.088 0.000 1.092 82 Y CA -4.079 53.771 58.100 -0.417 0.000 1.131 82 Y CB 1.016 39.350 38.460 -0.210 0.000 1.318 82 Y HN -0.000 7.506 8.280 -1.289 0.000 0.510 83 C N 1.003 120.547 119.300 0.407 0.000 2.499 83 C HA 0.270 5.093 4.460 0.315 -0.174 0.386 83 C C 0.693 175.776 174.990 0.154 0.000 1.293 83 C CA 0.625 59.830 59.018 0.312 0.000 1.884 83 C CB 0.007 27.952 27.740 0.342 0.000 2.509 83 C HN 0.118 8.594 8.230 0.409 0.000 0.566 84 E N 5.553 125.812 120.200 0.099 0.000 2.031 84 E HA -0.212 4.198 4.350 0.100 0.000 0.193 84 E C -0.151 176.415 176.600 -0.056 0.000 0.994 84 E CA 4.950 61.379 56.400 0.049 0.000 0.800 84 E CB -1.222 28.513 29.700 0.057 0.000 0.752 84 E HN 0.464 8.884 8.360 0.100 0.000 0.447 85 P HA -0.048 4.337 4.420 -0.059 0.000 0.231 85 P C -0.579 176.692 177.300 -0.048 0.000 1.168 85 P CA 1.443 64.427 63.100 -0.193 0.000 0.779 85 P CB -0.192 31.324 31.700 -0.307 0.000 0.844 86 H N -4.372 114.747 119.070 0.082 0.000 2.591 86 H HA 0.392 4.969 4.556 0.036 0.000 0.241 86 H C -0.356 174.996 175.328 0.039 0.000 1.292 86 H CA -2.268 53.822 56.048 0.070 0.000 1.022 86 H CB -0.580 29.253 29.762 0.118 0.000 1.875 86 H HN -0.242 7.723 8.280 -0.251 0.164 0.570 87 R N -0.070 120.431 120.500 0.002 0.000 2.323 87 R HA -0.036 4.213 4.340 -0.199 -0.029 0.198 87 R C -0.369 175.840 176.300 -0.152 0.000 0.988 87 R CA 0.478 56.458 56.100 -0.201 0.000 1.041 87 R CB -0.127 29.929 30.300 -0.407 0.000 0.926 87 R HN -0.926 7.333 8.270 -0.018 0.000 0.476 88 G N -1.685 107.096 108.800 -0.032 0.000 4.613 88 G HA2 0.156 4.093 3.960 -0.038 0.000 0.232 88 G HA3 0.156 4.095 3.960 -0.034 0.000 0.232 88 G C -1.596 173.316 174.900 0.021 0.000 0.947 88 G CA -0.229 44.858 45.100 -0.022 0.000 0.715 88 G HN -0.320 7.908 8.290 0.032 0.081 0.518 89 A N 1.038 123.887 122.820 0.049 0.000 1.773 89 A HA 0.466 4.800 4.320 0.024 0.000 0.210 89 A C -0.362 177.248 177.584 0.043 0.000 1.775 89 A CA 0.666 52.730 52.037 0.045 0.000 1.157 89 A CB 1.392 20.426 19.000 0.057 0.000 1.119 89 A HN -0.061 8.126 8.150 0.063 0.000 0.501 90 G N -0.397 108.448 108.800 0.075 0.000 2.761 90 G HA2 -0.115 3.884 3.960 0.065 0.000 0.230 90 G HA3 -0.115 3.877 3.960 0.053 0.000 0.230 90 G C -1.492 173.486 174.900 0.130 0.000 1.659 90 G CA 0.301 45.446 45.100 0.076 0.000 0.998 90 G HN -0.132 8.224 8.290 0.109 0.000 0.506 91 M N 1.942 121.666 119.600 0.207 0.000 2.073 91 M HA 0.435 5.144 4.480 0.382 0.000 0.261 91 M C -2.528 174.040 176.300 0.446 0.000 0.928 91 M CA 0.366 55.910 55.300 0.406 0.000 1.006 91 M CB 1.737 34.576 32.600 0.398 0.000 1.893 91 M HN -0.064 8.336 8.290 0.184 0.000 0.440 92 V N 2.777 122.803 119.914 0.186 0.000 3.206 92 V HA 0.495 4.143 4.120 -0.786 0.000 0.305 92 V C -2.748 172.914 176.094 -0.719 0.000 1.257 92 V CA -2.912 59.136 62.300 -0.420 0.000 1.057 92 V CB 3.804 35.551 31.823 -0.127 0.000 1.075 92 V HN 0.035 8.393 8.190 0.281 0.000 0.443 93 G N -0.200 107.926 108.800 -1.123 0.000 2.660 93 G HA2 0.564 4.294 3.960 -0.384 0.000 0.294 93 G HA3 0.564 3.573 3.960 -1.586 0.000 0.294 93 G C -3.275 171.379 174.900 -0.411 0.000 1.369 93 G CA -0.350 44.204 45.100 -0.910 0.000 0.912 93 G HN -0.019 7.564 8.290 -1.177 0.000 0.479 94 K N 0.062 120.460 120.400 -0.003 0.000 2.316 94 K HA 0.631 5.150 4.320 0.164 -0.101 0.251 94 K C -1.701 175.091 176.600 0.320 0.000 0.934 94 K CA -1.319 55.060 56.287 0.153 0.000 0.802 94 K CB 4.629 37.179 32.500 0.083 0.000 1.171 94 K HN 0.635 8.818 8.250 0.067 0.107 0.426 95 V N 2.086 122.197 119.914 0.330 0.000 2.914 95 V HA 0.355 4.683 4.120 0.348 0.000 0.314 95 V C -1.511 174.663 176.094 0.135 0.000 1.084 95 V CA -1.804 60.674 62.300 0.298 0.000 0.963 95 V CB 3.938 35.947 31.823 0.309 0.000 1.025 95 V HN 0.190 8.548 8.190 0.281 0.000 0.432 96 V N 4.073 124.062 119.914 0.125 0.000 2.567 96 V HA 0.336 4.621 4.120 0.026 -0.150 0.298 96 V C -1.661 174.487 176.094 0.090 0.000 1.047 96 V CA -0.855 61.488 62.300 0.072 0.000 0.880 96 V CB 2.947 34.815 31.823 0.075 0.000 1.009 96 V HN -0.144 8.168 8.190 0.204 0.000 0.429 97 V N 8.143 128.083 119.914 0.043 0.000 2.547 97 V HA 0.261 4.601 4.120 0.165 -0.122 0.299 97 V C -1.490 174.641 176.094 0.062 0.000 1.040 97 V CA -1.220 61.131 62.300 0.086 0.000 0.913 97 V CB 1.422 33.278 31.823 0.055 0.000 0.992 97 V HN 0.103 8.296 8.190 0.005 0.000 0.449 98 D N 0.000 120.444 120.400 0.073 0.000 6.856 98 D HA 0.000 4.660 4.640 0.034 0.000 0.175 98 D CA 0.000 54.028 54.000 0.047 0.000 0.868 98 D CB 0.000 40.825 40.800 0.042 0.000 0.688 98 D HN 0.000 8.428 8.370 0.097 0.000 0.683