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 1xzy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MALLKANKDL ISAGLKEFSV LLNQQVFNDP LVSEEDMVTV VEDWMNFYIN DATA SEQUENCE YYRQQVTGEP QERDKALQEL RQELNTLANP FLAKYRDFLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.477 4.480 -0.006 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 A N 5.364 128.180 122.820 -0.007 0.000 2.475 2 A HA 0.313 4.629 4.320 -0.007 0.000 0.293 2 A C -0.937 176.641 177.584 -0.010 0.000 1.252 2 A CA 0.104 52.136 52.037 -0.008 0.000 0.920 2 A CB -0.531 18.465 19.000 -0.007 0.000 1.125 2 A HN 0.378 8.524 8.150 -0.007 0.000 0.528 3 L N 3.849 125.066 121.223 -0.011 0.000 2.620 3 L HA 0.164 4.494 4.340 -0.016 0.000 0.261 3 L C -1.159 175.704 176.870 -0.013 0.000 0.978 3 L CA -0.383 54.449 54.840 -0.014 0.000 0.897 3 L CB 1.798 43.847 42.059 -0.016 0.000 1.207 3 L HN -0.053 8.172 8.230 -0.009 0.000 0.425 4 L N 3.093 124.308 121.223 -0.013 0.000 2.476 4 L HA -0.037 4.298 4.340 -0.009 0.000 0.264 4 L C 1.417 178.280 176.870 -0.012 0.000 1.224 4 L CA 0.667 55.500 54.840 -0.011 0.000 0.821 4 L CB 1.612 43.665 42.059 -0.010 0.000 1.101 4 L HN -0.104 8.118 8.230 -0.014 0.000 0.488 5 K N 3.280 123.675 120.400 -0.009 0.000 2.002 5 K HA -0.331 3.984 4.320 -0.009 0.000 0.209 5 K C 2.012 178.606 176.600 -0.010 0.000 1.048 5 K CA 3.452 59.734 56.287 -0.008 0.000 0.930 5 K CB -0.216 32.281 32.500 -0.005 0.000 0.714 5 K HN 0.513 8.759 8.250 -0.007 0.000 0.438 6 A N -2.956 119.859 122.820 -0.009 0.000 1.968 6 A HA -0.160 4.157 4.320 -0.005 0.000 0.217 6 A C 2.189 179.763 177.584 -0.017 0.000 1.169 6 A CA 2.733 54.765 52.037 -0.008 0.000 0.638 6 A CB -1.067 17.930 19.000 -0.004 0.000 0.812 6 A HN 0.150 8.296 8.150 -0.007 0.000 0.446 7 N N -2.814 115.874 118.700 -0.020 0.000 2.106 7 N HA -0.353 4.368 4.740 -0.032 0.000 0.188 7 N C 1.726 177.209 175.510 -0.045 0.000 1.029 7 N CA 3.326 56.358 53.050 -0.030 0.000 0.848 7 N CB -0.199 38.273 38.487 -0.024 0.000 1.007 7 N HN -0.132 8.166 8.380 -0.016 0.072 0.423 8 K N -0.730 119.648 120.400 -0.036 0.000 2.155 8 K HA -0.240 4.050 4.320 -0.051 0.000 0.203 8 K C 2.294 178.866 176.600 -0.046 0.000 1.052 8 K CA 2.858 59.120 56.287 -0.041 0.000 0.948 8 K CB -0.054 32.429 32.500 -0.028 0.000 0.728 8 K HN 0.368 8.482 8.250 -0.027 0.120 0.448 9 D N 0.887 121.267 120.400 -0.034 0.000 2.178 9 D HA -0.214 4.414 4.640 -0.020 0.000 0.201 9 D C 2.226 178.502 176.300 -0.040 0.000 0.980 9 D CA 3.637 57.622 54.000 -0.025 0.000 0.842 9 D CB -0.239 40.555 40.800 -0.009 0.000 0.948 9 D HN -0.183 8.150 8.370 -0.027 0.020 0.472 10 L N -1.170 120.012 121.223 -0.069 0.000 2.072 10 L HA -0.281 4.024 4.340 -0.059 0.000 0.205 10 L C 1.656 178.350 176.870 -0.293 0.000 1.079 10 L CA 2.952 57.711 54.840 -0.135 0.000 0.752 10 L CB 0.124 42.104 42.059 -0.131 0.000 0.906 10 L HN -0.788 7.384 8.230 -0.061 0.021 0.436 11 I N -1.893 118.538 120.570 -0.232 0.000 2.394 11 I HA -0.569 3.380 4.170 -0.368 0.000 0.251 11 I C 1.839 177.869 176.117 -0.146 0.000 1.136 11 I CA 3.904 65.063 61.300 -0.234 0.000 1.425 11 I CB -0.423 37.492 38.000 -0.142 0.000 1.079 11 I HN -0.787 7.327 8.210 -0.160 0.000 0.425 12 S N 0.645 116.293 115.700 -0.087 0.000 2.370 12 S HA -0.384 4.067 4.470 -0.032 0.000 0.226 12 S C 1.932 176.524 174.600 -0.014 0.000 1.033 12 S CA 3.928 62.105 58.200 -0.038 0.000 1.011 12 S CB -0.835 62.352 63.200 -0.021 0.000 0.852 12 S HN 0.134 8.377 8.310 -0.086 0.015 0.457 13 A N 1.498 124.315 122.820 -0.005 0.000 1.877 13 A HA -0.217 4.138 4.320 0.059 0.000 0.216 13 A C 2.204 179.856 177.584 0.114 0.000 1.186 13 A CA 2.811 54.891 52.037 0.071 0.000 0.620 13 A CB -0.716 18.375 19.000 0.151 0.000 0.822 13 A HN -0.643 7.479 8.150 -0.036 0.007 0.443 14 G N -2.066 106.791 108.800 0.095 0.000 2.422 14 G HA2 -0.289 3.842 3.960 0.285 0.000 0.218 14 G HA3 -0.289 3.745 3.960 0.123 0.000 0.218 14 G C 1.202 176.155 174.900 0.089 0.000 1.140 14 G CA 1.432 46.633 45.100 0.169 0.000 0.775 14 G HN -0.722 7.519 8.290 -0.083 0.000 0.545 15 L N 1.965 123.206 121.223 0.030 0.000 2.012 15 L HA -0.416 3.945 4.340 0.036 0.000 0.210 15 L C 1.736 178.652 176.870 0.077 0.000 1.073 15 L CA 2.864 57.727 54.840 0.038 0.000 0.748 15 L CB -0.029 42.032 42.059 0.002 0.000 0.891 15 L HN 0.139 8.264 8.230 -0.013 0.098 0.431 16 K N -2.894 117.538 120.400 0.053 0.000 2.148 16 K HA -0.336 4.016 4.320 0.054 0.000 0.204 16 K C 2.090 178.713 176.600 0.039 0.000 1.050 16 K CA 3.082 59.397 56.287 0.047 0.000 0.942 16 K CB -0.676 31.841 32.500 0.029 0.000 0.724 16 K HN -0.357 7.917 8.250 0.040 0.000 0.446 17 E N 0.051 120.266 120.200 0.027 0.000 2.110 17 E HA -0.328 3.979 4.350 -0.071 0.000 0.193 17 E C 2.481 179.037 176.600 -0.074 0.000 0.988 17 E CA 3.031 59.399 56.400 -0.053 0.000 0.804 17 E CB -0.349 29.288 29.700 -0.106 0.000 0.745 17 E HN -0.597 7.688 8.360 0.046 0.103 0.458 18 F N 0.018 119.901 119.950 -0.113 0.000 2.206 18 F HA -0.215 4.246 4.527 -0.111 0.000 0.298 18 F C 1.843 177.630 175.800 -0.022 0.000 1.090 18 F CA 3.582 61.540 58.000 -0.070 0.000 1.323 18 F CB 0.350 39.346 39.000 -0.007 0.000 1.028 18 F HN -0.380 8.025 8.300 0.198 0.013 0.492 19 S N -0.080 115.731 115.700 0.186 0.000 2.345 19 S HA -0.302 4.274 4.470 0.175 0.000 0.220 19 S C 1.817 176.448 174.600 0.051 0.000 1.031 19 S CA 4.322 62.598 58.200 0.128 0.000 0.996 19 S CB -0.130 63.131 63.200 0.103 0.000 0.882 19 S HN -0.614 7.727 8.310 0.186 0.080 0.445 20 V N 1.990 121.911 119.914 0.012 0.000 2.295 20 V HA -0.367 3.755 4.120 0.005 0.000 0.246 20 V C 1.119 177.180 176.094 -0.055 0.000 1.049 20 V CA 3.012 65.302 62.300 -0.017 0.000 1.024 20 V CB -0.395 31.409 31.823 -0.031 0.000 0.648 20 V HN 0.006 8.207 8.190 0.017 0.000 0.447 21 L N -1.061 120.088 121.223 -0.123 0.000 2.079 21 L HA -0.334 3.908 4.340 -0.164 0.000 0.210 21 L C 2.089 178.875 176.870 -0.140 0.000 1.081 21 L CA 3.027 57.752 54.840 -0.191 0.000 0.752 21 L CB -0.001 41.841 42.059 -0.361 0.000 0.896 21 L HN -0.599 7.553 8.230 -0.131 0.000 0.433 22 L N -3.198 117.958 121.223 -0.112 0.000 2.156 22 L HA -0.408 3.875 4.340 -0.095 0.000 0.208 22 L C 2.509 179.426 176.870 0.080 0.000 1.095 22 L CA 2.497 57.319 54.840 -0.030 0.000 0.770 22 L CB -0.674 41.411 42.059 0.044 0.000 0.914 22 L HN -0.347 7.713 8.230 -0.110 0.104 0.439 23 N N -1.813 116.924 118.700 0.061 0.000 2.223 23 N HA -0.309 4.512 4.740 0.136 0.000 0.185 23 N C 1.049 176.594 175.510 0.057 0.000 1.016 23 N CA 2.569 55.668 53.050 0.083 0.000 0.863 23 N CB 0.218 38.737 38.487 0.052 0.000 0.983 23 N HN -0.457 7.813 8.380 0.029 0.127 0.429 24 Q N -2.438 117.366 119.800 0.006 0.000 2.170 24 Q HA -0.199 4.134 4.340 -0.012 0.000 0.203 24 Q C 0.731 176.702 176.000 -0.049 0.000 0.976 24 Q CA 1.600 57.390 55.803 -0.021 0.000 0.858 24 Q CB 0.012 28.724 28.738 -0.045 0.000 0.907 24 Q HN -0.584 7.550 8.270 -0.012 0.129 0.433 25 Q N -1.518 118.235 119.800 -0.078 0.000 2.315 25 Q HA -0.190 3.947 4.340 -0.339 0.000 0.289 25 Q C -0.043 175.780 176.000 -0.295 0.000 1.044 25 Q CA 0.975 56.575 55.803 -0.338 0.000 0.920 25 Q CB 0.121 28.525 28.738 -0.557 0.000 1.214 25 Q HN -0.534 7.586 8.270 -0.021 0.137 0.392 26 V N 1.772 121.450 119.914 -0.392 0.000 3.307 26 V HA 0.034 4.220 4.120 0.111 0.000 0.244 26 V C -0.508 175.609 176.094 0.039 0.000 1.196 26 V CA 0.483 62.741 62.300 -0.070 0.000 1.132 26 V CB 0.921 32.712 31.823 -0.055 0.000 0.875 26 V HN 0.410 8.308 8.190 -0.487 0.000 0.468 27 F N -2.540 117.290 119.950 -0.199 0.000 2.266 27 F HA -0.311 3.929 4.527 -0.479 0.000 0.394 27 F C -0.592 174.859 175.800 -0.582 0.000 1.147 27 F CA 0.638 58.341 58.000 -0.494 0.000 1.314 27 F CB -2.270 36.333 39.000 -0.661 0.000 1.961 27 F HN -0.068 7.817 8.300 -0.692 0.000 0.768 28 N N -0.769 117.762 118.700 -0.281 0.000 2.223 28 N HA -0.072 4.479 4.740 -0.314 0.000 0.309 28 N C -0.499 174.936 175.510 -0.124 0.000 0.844 28 N CA 0.185 53.108 53.050 -0.211 0.000 0.672 28 N CB 1.161 39.595 38.487 -0.087 0.000 2.157 28 N HN 0.021 8.265 8.380 -0.225 0.000 0.984 29 D N 1.091 121.436 120.400 -0.091 0.000 2.957 29 D HA 0.356 4.972 4.640 -0.040 0.000 0.352 29 D C -2.380 173.901 176.300 -0.031 0.000 1.352 29 D CA -1.575 52.396 54.000 -0.048 0.000 0.831 29 D CB 0.077 40.856 40.800 -0.034 0.000 1.147 29 D HN 0.076 8.384 8.370 -0.104 0.000 0.467 30 P HA 0.138 4.571 4.420 0.021 0.000 0.287 30 P C -1.039 176.271 177.300 0.017 0.000 1.294 30 P CA -0.488 62.632 63.100 0.034 0.000 0.776 30 P CB 0.817 32.618 31.700 0.169 0.000 0.889 31 L N 2.443 123.665 121.223 -0.002 0.000 2.298 31 L HA 0.091 4.427 4.340 -0.006 0.000 0.209 31 L C 0.101 176.957 176.870 -0.024 0.000 1.084 31 L CA 0.291 55.124 54.840 -0.011 0.000 0.816 31 L CB 0.289 42.340 42.059 -0.014 0.000 0.967 31 L HN 0.428 8.655 8.230 -0.005 0.000 0.460 32 V N -0.380 119.511 119.914 -0.039 0.000 2.585 32 V HA -0.112 3.973 4.120 -0.058 0.000 0.296 32 V C -0.042 175.999 176.094 -0.088 0.000 1.035 32 V CA 0.164 62.422 62.300 -0.069 0.000 1.084 32 V CB 0.164 31.929 31.823 -0.097 0.000 0.953 32 V HN -0.463 7.708 8.190 -0.032 0.000 0.483 33 S N 4.769 120.420 115.700 -0.081 0.000 2.596 33 S HA -0.033 4.400 4.470 -0.062 0.000 0.260 33 S C 1.233 175.752 174.600 -0.134 0.000 1.336 33 S CA -0.301 57.850 58.200 -0.081 0.000 0.993 33 S CB 1.244 64.409 63.200 -0.059 0.000 0.923 33 S HN -0.080 8.189 8.310 -0.069 0.000 0.567 34 E N 2.016 122.143 120.200 -0.122 0.000 2.150 34 E HA -0.285 3.905 4.350 -0.266 0.000 0.193 34 E C 1.579 178.096 176.600 -0.137 0.000 0.985 34 E CA 2.813 59.115 56.400 -0.164 0.000 0.814 34 E CB -0.298 29.340 29.700 -0.104 0.000 0.752 34 E HN 0.588 8.899 8.360 -0.081 0.000 0.466 35 E N 0.141 120.285 120.200 -0.094 0.000 2.047 35 E HA -0.329 3.981 4.350 -0.068 0.000 0.191 35 E C 1.277 177.826 176.600 -0.085 0.000 0.987 35 E CA 3.066 59.421 56.400 -0.074 0.000 0.799 35 E CB -0.396 29.273 29.700 -0.052 0.000 0.752 35 E HN -0.404 7.888 8.360 -0.081 0.020 0.449 36 D N -0.889 119.456 120.400 -0.092 0.000 2.218 36 D HA -0.226 4.367 4.640 -0.078 0.000 0.204 36 D C 1.927 178.147 176.300 -0.134 0.000 0.976 36 D CA 2.550 56.492 54.000 -0.096 0.000 0.853 36 D CB -0.238 40.510 40.800 -0.086 0.000 0.939 36 D HN -0.006 8.311 8.370 -0.088 0.000 0.481 37 M N -0.921 118.573 119.600 -0.176 0.000 2.254 37 M HA -0.214 4.115 4.480 -0.251 0.000 0.265 37 M C 1.545 177.733 176.300 -0.187 0.000 1.066 37 M CA 3.213 58.371 55.300 -0.237 0.000 1.123 37 M CB 0.257 32.640 32.600 -0.361 0.000 1.388 37 M HN -0.655 7.402 8.290 -0.173 0.129 0.425 38 V N -1.509 118.325 119.914 -0.133 0.000 2.261 38 V HA -0.534 3.551 4.120 -0.058 0.000 0.246 38 V C 1.866 177.921 176.094 -0.065 0.000 1.047 38 V CA 4.331 66.585 62.300 -0.077 0.000 1.015 38 V CB -1.204 30.587 31.823 -0.053 0.000 0.642 38 V HN -0.573 7.408 8.190 -0.133 0.129 0.446 39 T N 0.195 114.706 114.554 -0.072 0.000 2.833 39 T HA -0.334 3.999 4.350 -0.027 0.000 0.269 39 T C 2.022 176.672 174.700 -0.082 0.000 1.054 39 T CA 4.327 66.395 62.100 -0.054 0.000 1.135 39 T CB -0.281 68.558 68.868 -0.048 0.000 0.869 39 T HN -0.788 7.405 8.240 -0.078 0.000 0.466 40 V N 1.612 121.425 119.914 -0.167 0.000 2.343 40 V HA -0.420 3.569 4.120 -0.217 0.000 0.247 40 V C 2.017 177.883 176.094 -0.380 0.000 1.051 40 V CA 4.110 66.219 62.300 -0.318 0.000 1.036 40 V CB -0.670 30.855 31.823 -0.496 0.000 0.654 40 V HN -0.673 7.298 8.190 -0.170 0.117 0.451 41 V N -0.343 119.422 119.914 -0.248 0.000 2.407 41 V HA -0.528 3.546 4.120 -0.076 0.000 0.248 41 V C 2.080 178.257 176.094 0.137 0.000 1.055 41 V CA 5.059 67.343 62.300 -0.027 0.000 1.049 41 V CB -0.638 31.249 31.823 0.107 0.000 0.662 41 V HN -0.472 7.594 8.190 -0.205 0.000 0.455 42 E N -0.266 119.978 120.200 0.073 0.000 2.047 42 E HA -0.329 4.095 4.350 0.124 0.000 0.191 42 E C 2.264 178.935 176.600 0.118 0.000 0.987 42 E CA 3.265 59.723 56.400 0.097 0.000 0.799 42 E CB -0.444 29.289 29.700 0.056 0.000 0.752 42 E HN -0.795 7.479 8.360 0.015 0.095 0.449 43 D N 0.012 120.468 120.400 0.093 0.000 2.178 43 D HA -0.189 4.516 4.640 0.107 0.000 0.202 43 D C 2.239 178.638 176.300 0.166 0.000 0.974 43 D CA 3.264 57.332 54.000 0.114 0.000 0.841 43 D CB -0.093 40.752 40.800 0.077 0.000 0.953 43 D HN -0.221 8.177 8.370 0.047 0.000 0.478 44 W N -0.518 120.722 121.300 -0.101 0.000 2.355 44 W HA -0.350 4.058 4.660 -0.419 0.000 0.309 44 W C 1.952 178.179 176.519 -0.486 0.000 1.206 44 W CA 3.756 60.936 57.345 -0.274 0.000 1.284 44 W CB -0.401 29.035 29.460 -0.041 0.000 1.145 44 W HN 0.144 8.374 8.180 0.284 0.120 0.502 45 M N -3.096 116.636 119.600 0.221 0.000 2.175 45 M HA -0.426 4.383 4.480 0.549 0.000 0.264 45 M C 1.853 178.245 176.300 0.152 0.000 1.063 45 M CA 3.893 59.368 55.300 0.291 0.000 1.119 45 M CB -0.751 32.042 32.600 0.321 0.000 1.377 45 M HN -0.578 7.914 8.290 0.338 0.000 0.415 46 N N 0.643 119.414 118.700 0.118 0.000 2.205 46 N HA -0.298 4.512 4.740 0.116 0.000 0.186 46 N C 2.360 177.933 175.510 0.106 0.000 1.015 46 N CA 3.291 56.411 53.050 0.115 0.000 0.862 46 N CB -0.185 38.372 38.487 0.117 0.000 0.986 46 N HN -0.459 7.925 8.380 0.129 0.073 0.429 47 F N 0.967 120.823 119.950 -0.157 0.000 2.163 47 F HA -0.283 4.204 4.527 -0.066 0.000 0.297 47 F C 1.853 177.607 175.800 -0.076 0.000 1.094 47 F CA 3.908 61.799 58.000 -0.182 0.000 1.290 47 F CB 0.263 39.052 39.000 -0.351 0.000 1.017 47 F HN -0.476 7.742 8.300 0.054 0.114 0.483 48 Y N -1.890 118.534 120.300 0.206 0.000 2.200 48 Y HA -0.368 4.183 4.550 0.001 0.000 0.290 48 Y C 2.231 178.247 175.900 0.194 0.000 1.137 48 Y CA 2.294 60.474 58.100 0.134 0.000 1.163 48 Y CB -1.021 37.575 38.460 0.227 0.000 0.988 48 Y HN -0.717 7.285 8.280 -0.333 0.078 0.518 49 I N -1.612 119.167 120.570 0.348 0.000 2.361 49 I HA -0.639 3.759 4.170 0.379 0.000 0.251 49 I C 2.003 178.228 176.117 0.180 0.000 1.133 49 I CA 4.345 65.813 61.300 0.280 0.000 1.413 49 I CB -0.678 37.436 38.000 0.191 0.000 1.073 49 I HN 0.518 8.913 8.210 0.307 0.000 0.424 50 N N -0.415 118.338 118.700 0.088 0.000 2.244 50 N HA -0.289 4.460 4.740 0.015 0.000 0.183 50 N C 1.896 177.411 175.510 0.009 0.000 1.016 50 N CA 3.524 56.576 53.050 0.003 0.000 0.866 50 N CB 0.179 38.599 38.487 -0.113 0.000 0.980 50 N HN -0.585 7.737 8.380 0.075 0.104 0.430 51 Y N -0.197 120.020 120.300 -0.139 0.000 2.153 51 Y HA -0.291 4.150 4.550 -0.181 0.000 0.289 51 Y C 2.663 178.498 175.900 -0.109 0.000 1.127 51 Y CA 3.530 61.522 58.100 -0.180 0.000 1.131 51 Y CB 0.181 38.486 38.460 -0.259 0.000 0.995 51 Y HN -0.886 7.352 8.280 0.135 0.123 0.505 52 Y N -1.321 119.065 120.300 0.144 0.000 2.128 52 Y HA -0.370 4.215 4.550 0.059 0.000 0.284 52 Y C 2.231 178.134 175.900 0.005 0.000 1.154 52 Y CA 4.080 62.221 58.100 0.069 0.000 1.149 52 Y CB -0.627 37.888 38.460 0.092 0.000 0.976 52 Y HN 0.175 8.556 8.280 0.168 0.000 0.505 53 R N -2.258 118.344 120.500 0.170 0.000 2.200 53 R HA -0.416 3.972 4.340 0.080 0.000 0.234 53 R C 1.868 178.175 176.300 0.011 0.000 1.127 53 R CA 3.024 59.169 56.100 0.076 0.000 0.989 53 R CB -0.344 29.990 30.300 0.056 0.000 0.869 53 R HN -0.233 8.158 8.270 0.203 0.000 0.459 54 Q N -2.452 117.322 119.800 -0.044 0.000 2.365 54 Q HA -0.079 4.214 4.340 -0.078 0.000 0.203 54 Q C 0.623 176.557 176.000 -0.111 0.000 0.929 54 Q CA 1.108 56.845 55.803 -0.110 0.000 0.948 54 Q CB 0.334 28.943 28.738 -0.215 0.000 1.043 54 Q HN -0.645 7.428 8.270 -0.044 0.170 0.505 55 Q N -1.415 118.357 119.800 -0.047 0.000 2.275 55 Q HA 0.129 4.443 4.340 -0.044 0.000 0.314 55 Q C -1.404 174.615 176.000 0.032 0.000 0.851 55 Q CA -0.238 55.552 55.803 -0.023 0.000 1.083 55 Q CB 1.143 29.860 28.738 -0.034 0.000 1.341 55 Q HN -0.058 8.006 8.270 0.002 0.208 0.402 56 V N -0.695 119.233 119.914 0.023 0.000 3.336 56 V HA 0.199 4.341 4.120 0.038 0.000 0.314 56 V C -0.436 175.664 176.094 0.010 0.000 1.088 56 V CA -1.462 60.854 62.300 0.026 0.000 1.033 56 V CB 0.778 32.615 31.823 0.023 0.000 1.181 56 V HN -0.403 7.791 8.190 0.007 0.000 0.449 57 T N -2.497 112.061 114.554 0.007 0.000 3.087 57 T HA 0.134 4.484 4.350 -0.000 0.000 0.351 57 T C -1.356 173.344 174.700 -0.000 0.000 1.520 57 T CA -0.640 61.461 62.100 0.002 0.000 1.111 57 T CB 2.710 71.579 68.868 0.002 0.000 1.353 57 T HN -0.125 8.120 8.240 0.007 0.000 0.481 58 G N 4.300 113.100 108.800 -0.001 0.000 2.181 58 G HA2 -0.046 3.913 3.960 -0.002 0.000 0.098 58 G HA3 -0.046 3.912 3.960 -0.003 0.000 0.098 58 G C -1.812 173.086 174.900 -0.002 0.000 1.237 58 G CA -0.034 45.065 45.100 -0.002 0.000 1.238 58 G HN -0.008 8.281 8.290 -0.002 0.000 0.468 59 E N 1.757 121.956 120.200 -0.002 0.000 2.249 59 E HA 0.494 4.843 4.350 -0.002 0.000 0.263 59 E C -1.703 174.896 176.600 -0.001 0.000 0.950 59 E CA -3.169 53.230 56.400 -0.002 0.000 0.827 59 E CB 1.260 30.959 29.700 -0.002 0.000 1.220 59 E HN 0.225 8.583 8.360 -0.003 0.000 0.411 60 P HA -0.312 4.108 4.420 -0.000 0.000 0.215 60 P C 1.229 178.529 177.300 0.000 0.000 1.163 60 P CA 3.211 66.311 63.100 -0.000 0.000 0.894 60 P CB -0.022 31.678 31.700 -0.000 0.000 0.791 61 Q N -3.112 116.688 119.800 -0.000 0.000 2.187 61 Q HA -0.172 4.168 4.340 0.000 0.000 0.199 61 Q C 2.093 178.092 176.000 -0.002 0.000 0.957 61 Q CA 3.200 59.003 55.803 -0.000 0.000 0.857 61 Q CB -1.018 27.720 28.738 -0.001 0.000 0.929 61 Q HN 0.469 8.739 8.270 -0.001 0.000 0.453 62 E N 1.405 121.603 120.200 -0.002 0.000 2.031 62 E HA -0.369 3.978 4.350 -0.005 0.000 0.193 62 E C 2.255 178.852 176.600 -0.005 0.000 0.994 62 E CA 3.573 59.970 56.400 -0.004 0.000 0.800 62 E CB -0.203 29.495 29.700 -0.004 0.000 0.752 62 E HN 0.196 8.472 8.360 -0.002 0.083 0.447 63 R N -3.272 117.226 120.500 -0.002 0.000 2.096 63 R HA -0.310 4.028 4.340 -0.003 0.000 0.235 63 R C 2.202 178.503 176.300 0.001 0.000 1.127 63 R CA 3.272 59.372 56.100 -0.001 0.000 0.968 63 R CB -0.602 29.700 30.300 0.003 0.000 0.861 63 R HN 0.473 8.632 8.270 -0.002 0.109 0.440 64 D N -0.442 119.959 120.400 0.002 0.000 2.149 64 D HA -0.130 4.514 4.640 0.008 0.000 0.201 64 D C 2.026 178.327 176.300 0.001 0.000 0.972 64 D CA 2.926 56.929 54.000 0.004 0.000 0.835 64 D CB -0.015 40.788 40.800 0.004 0.000 0.966 64 D HN -0.578 7.698 8.370 0.001 0.095 0.476 65 K N -0.117 120.282 120.400 -0.003 0.000 2.103 65 K HA -0.051 4.492 4.320 -0.004 -0.225 0.204 65 K C 2.271 178.864 176.600 -0.012 0.000 1.052 65 K CA 2.562 58.846 56.287 -0.006 0.000 0.945 65 K CB 0.142 32.639 32.500 -0.006 0.000 0.722 65 K HN -0.078 7.978 8.250 -0.003 0.193 0.443 66 A N -0.583 122.228 122.820 -0.015 0.000 1.929 66 A HA -0.195 4.106 4.320 -0.031 0.000 0.216 66 A C 1.796 179.360 177.584 -0.034 0.000 1.176 66 A CA 2.981 55.001 52.037 -0.028 0.000 0.628 66 A CB -0.422 18.559 19.000 -0.032 0.000 0.816 66 A HN 0.144 8.287 8.150 -0.012 0.000 0.444 67 L N -2.909 118.304 121.223 -0.016 0.000 2.179 67 L HA -0.247 4.081 4.340 -0.020 0.000 0.208 67 L C 2.153 179.025 176.870 0.003 0.000 1.096 67 L CA 1.953 56.791 54.840 -0.004 0.000 0.779 67 L CB -0.959 41.112 42.059 0.020 0.000 0.922 67 L HN -0.269 7.956 8.230 -0.009 0.000 0.443 68 Q N -2.100 117.701 119.800 0.001 0.000 2.170 68 Q HA -0.391 3.957 4.340 0.013 0.000 0.203 68 Q C 2.453 178.452 176.000 -0.002 0.000 0.976 68 Q CA 3.248 59.054 55.803 0.005 0.000 0.858 68 Q CB -0.096 28.644 28.738 0.003 0.000 0.907 68 Q HN -0.319 7.930 8.270 -0.001 0.020 0.433 69 E N -0.031 120.161 120.200 -0.013 0.000 2.208 69 E HA -0.213 4.128 4.350 -0.015 0.000 0.193 69 E C 1.681 178.264 176.600 -0.028 0.000 0.988 69 E CA 1.987 58.374 56.400 -0.021 0.000 0.828 69 E CB -0.328 29.355 29.700 -0.028 0.000 0.763 69 E HN -0.745 7.586 8.360 -0.017 0.019 0.478 70 L N -1.404 119.801 121.223 -0.031 0.000 2.189 70 L HA -0.371 3.933 4.340 -0.060 0.000 0.214 70 L C 1.482 178.349 176.870 -0.006 0.000 1.097 70 L CA 2.879 57.700 54.840 -0.032 0.000 0.764 70 L CB -0.094 41.951 42.059 -0.023 0.000 0.900 70 L HN -0.597 7.489 8.230 -0.030 0.126 0.436 71 R N -2.273 118.231 120.500 0.006 0.000 2.075 71 R HA -0.386 3.972 4.340 0.030 0.000 0.232 71 R C 2.120 178.413 176.300 -0.012 0.000 1.126 71 R CA 3.622 59.730 56.100 0.013 0.000 0.963 71 R CB -0.261 30.052 30.300 0.022 0.000 0.858 71 R HN -0.598 7.642 8.270 0.006 0.034 0.435 72 Q N -0.973 118.816 119.800 -0.017 0.000 2.084 72 Q HA -0.353 3.978 4.340 -0.016 0.000 0.202 72 Q C 2.577 178.549 176.000 -0.046 0.000 0.978 72 Q CA 3.407 59.196 55.803 -0.024 0.000 0.844 72 Q CB -0.381 28.346 28.738 -0.019 0.000 0.898 72 Q HN -0.263 7.903 8.270 -0.014 0.096 0.426 73 E N -0.279 119.884 120.200 -0.061 0.000 2.031 73 E HA -0.239 4.067 4.350 -0.074 0.000 0.193 73 E C 2.753 179.246 176.600 -0.179 0.000 0.994 73 E CA 2.777 59.121 56.400 -0.093 0.000 0.800 73 E CB -0.242 29.407 29.700 -0.085 0.000 0.752 73 E HN -0.617 7.713 8.360 -0.050 0.000 0.447 74 L N -2.227 118.872 121.223 -0.207 0.000 2.141 74 L HA -0.359 3.509 4.340 -0.787 0.000 0.209 74 L C 2.043 178.773 176.870 -0.233 0.000 1.094 74 L CA 2.819 57.429 54.840 -0.383 0.000 0.763 74 L CB -0.683 41.264 42.059 -0.186 0.000 0.908 74 L HN -0.471 7.685 8.230 -0.123 0.000 0.437 75 N N -0.459 118.184 118.700 -0.095 0.000 2.043 75 N HA -0.310 4.428 4.740 -0.003 0.000 0.193 75 N C 1.738 177.234 175.510 -0.023 0.000 1.037 75 N CA 3.588 56.620 53.050 -0.030 0.000 0.851 75 N CB 0.560 39.041 38.487 -0.009 0.000 1.027 75 N HN 0.304 8.433 8.380 -0.079 0.205 0.422 76 T N -0.657 113.874 114.554 -0.038 0.000 2.857 76 T HA -0.174 4.185 4.350 0.014 0.000 0.266 76 T C 2.582 177.283 174.700 0.001 0.000 1.048 76 T CA 2.992 65.087 62.100 -0.009 0.000 1.139 76 T CB 0.233 69.095 68.868 -0.010 0.000 0.874 76 T HN -0.340 7.867 8.240 -0.056 0.000 0.455 77 L N 1.772 122.947 121.223 -0.080 0.000 2.189 77 L HA -0.479 3.882 4.340 0.034 0.000 0.214 77 L C 1.500 178.453 176.870 0.137 0.000 1.097 77 L CA 3.157 57.964 54.840 -0.054 0.000 0.764 77 L CB -0.565 41.225 42.059 -0.449 0.000 0.900 77 L HN -0.028 8.112 8.230 -0.150 0.000 0.436 78 A N -2.525 120.369 122.820 0.123 0.000 2.014 78 A HA -0.318 4.281 4.320 0.466 0.000 0.218 78 A C 1.297 179.030 177.584 0.248 0.000 1.163 78 A CA 2.661 54.867 52.037 0.280 0.000 0.652 78 A CB -0.936 18.193 19.000 0.214 0.000 0.808 78 A HN -0.361 7.763 8.150 0.012 0.033 0.449 79 N N -0.695 118.095 118.700 0.150 0.000 2.036 79 N HA -0.198 4.601 4.740 0.098 0.000 0.195 79 N C -0.854 174.739 175.510 0.137 0.000 1.037 79 N CA 5.165 58.284 53.050 0.115 0.000 0.855 79 N CB -1.627 36.905 38.487 0.074 0.000 1.033 79 N HN 0.455 8.726 8.380 0.108 0.174 0.423 80 P HA -0.132 4.351 4.420 0.105 0.000 0.217 80 P C 1.247 178.690 177.300 0.239 0.000 1.151 80 P CA 2.241 65.441 63.100 0.165 0.000 0.828 80 P CB -0.369 31.433 31.700 0.169 0.000 0.788 81 F N 0.362 120.417 119.950 0.174 0.000 2.075 81 F HA -0.294 4.381 4.527 0.247 0.000 0.297 81 F C 1.534 177.480 175.800 0.243 0.000 1.113 81 F CA 2.928 61.078 58.000 0.251 0.000 1.218 81 F CB -0.029 39.170 39.000 0.332 0.000 0.984 81 F HN -0.982 7.597 8.300 0.464 0.000 0.472 82 L N -1.894 119.411 121.223 0.137 0.000 2.083 82 L HA -0.490 3.781 4.340 -0.115 0.000 0.209 82 L C 2.033 178.909 176.870 0.009 0.000 1.083 82 L CA 3.335 58.177 54.840 0.004 0.000 0.752 82 L CB -0.406 41.686 42.059 0.056 0.000 0.899 82 L HN 0.645 8.931 8.230 0.282 0.113 0.433 83 A N -1.488 121.353 122.820 0.036 0.000 1.930 83 A HA -0.326 4.000 4.320 0.010 0.000 0.217 83 A C 2.009 179.580 177.584 -0.022 0.000 1.175 83 A CA 3.107 55.151 52.037 0.013 0.000 0.627 83 A CB -0.925 18.088 19.000 0.022 0.000 0.815 83 A HN -0.009 8.187 8.150 0.076 0.000 0.443 84 K N -0.678 119.690 120.400 -0.054 0.000 2.001 84 K HA -0.303 3.930 4.320 -0.145 0.000 0.208 84 K C 2.088 178.596 176.600 -0.153 0.000 1.048 84 K CA 3.076 59.263 56.287 -0.167 0.000 0.932 84 K CB 0.009 32.313 32.500 -0.327 0.000 0.715 84 K HN -0.399 7.742 8.250 -0.013 0.101 0.437 85 Y N -0.838 119.334 120.300 -0.213 0.000 2.097 85 Y HA -0.421 4.108 4.550 -0.035 0.000 0.282 85 Y C 2.424 178.298 175.900 -0.043 0.000 1.152 85 Y CA 4.309 62.332 58.100 -0.128 0.000 1.136 85 Y CB -0.033 38.265 38.460 -0.270 0.000 0.975 85 Y HN -0.198 8.028 8.280 -0.090 0.000 0.498 86 R N -3.239 117.325 120.500 0.106 0.000 2.127 86 R HA -0.324 4.131 4.340 0.072 -0.071 0.238 86 R C 1.484 177.813 176.300 0.049 0.000 1.134 86 R CA 3.292 59.429 56.100 0.062 0.000 0.975 86 R CB -0.259 30.055 30.300 0.024 0.000 0.865 86 R HN -0.205 8.108 8.270 0.072 0.000 0.447 87 D N -2.977 117.437 120.400 0.024 0.000 2.162 87 D HA -0.157 4.474 4.640 -0.015 0.000 0.203 87 D C 1.266 177.566 176.300 0.000 0.000 0.967 87 D CA 2.301 56.293 54.000 -0.014 0.000 0.840 87 D CB 0.511 41.273 40.800 -0.065 0.000 0.972 87 D HN -0.703 7.559 8.370 0.013 0.116 0.482 88 F N -0.149 119.742 119.950 -0.098 0.000 2.074 88 F HA -0.163 4.312 4.527 -0.088 0.000 0.293 88 F C 0.288 176.071 175.800 -0.029 0.000 1.116 88 F CA 2.386 60.330 58.000 -0.093 0.000 1.212 88 F CB 0.989 39.883 39.000 -0.177 0.000 0.998 88 F HN -0.145 8.040 8.300 0.124 0.190 0.471 89 L N -7.834 113.564 121.223 0.290 0.000 2.260 89 L HA 0.569 5.021 4.340 0.187 0.000 0.265 89 L C -1.044 175.900 176.870 0.123 0.000 1.015 89 L CA -1.982 52.973 54.840 0.192 0.000 0.826 89 L CB 1.683 43.845 42.059 0.171 0.000 1.373 89 L HN 0.110 8.396 8.230 0.271 0.107 0.450 90 K N 0.000 120.451 120.400 0.085 0.000 2.780 90 K HA 0.000 4.346 4.320 0.044 0.000 0.191 90 K CA 0.000 56.317 56.287 0.050 0.000 0.838 90 K CB 0.000 32.520 32.500 0.034 0.000 1.064 90 K HN 0.000 8.300 8.250 0.084 0.000 0.543