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 2kqy_1_A DATA FIRST_RESID 1 DATA SEQUENCE AITDILSAKD IESALSSCQA ADSFNYKSFF STVGLSSKTP DQIKKVFGIL DATA SEQUENCE DQDKSGFIEE EELQLFLKNF SSSARVLTSA ETKAFLAAGD TDGDGKIGVE DATA SEQUENCE EFQSLVKA 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 4.281 4.320 -0.065 0.000 0.244 1 A C 0.000 177.544 177.584 -0.066 0.000 1.274 1 A CA 0.000 52.001 52.037 -0.059 0.000 0.836 1 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 2 I N -0.691 119.834 120.570 -0.076 0.000 4.139 2 I HA 0.054 4.179 4.170 -0.074 0.000 0.320 2 I C 0.551 176.630 176.117 -0.063 0.000 1.290 2 I CA 0.210 61.460 61.300 -0.084 0.000 1.253 2 I CB 1.107 39.028 38.000 -0.133 0.000 1.122 2 I HN 0.180 8.344 8.210 -0.077 0.000 0.421 3 T N -2.229 112.292 114.554 -0.055 0.000 2.833 3 T HA -0.238 4.190 4.350 -0.040 -0.102 0.269 3 T C 0.923 175.608 174.700 -0.025 0.000 1.054 3 T CA 2.793 64.870 62.100 -0.039 0.000 1.135 3 T CB -0.450 68.398 68.868 -0.034 0.000 0.869 3 T HN -0.263 7.941 8.240 -0.059 0.000 0.466 4 D N -0.855 119.530 120.400 -0.025 0.000 2.265 4 D HA -0.124 4.508 4.640 -0.013 0.000 0.208 4 D C 0.314 176.609 176.300 -0.008 0.000 0.977 4 D CA 2.508 56.499 54.000 -0.016 0.000 0.871 4 D CB -0.243 40.547 40.800 -0.017 0.000 0.925 4 D HN 0.374 8.703 8.370 -0.032 0.022 0.485 5 I N -4.610 115.954 120.570 -0.010 0.000 3.345 5 I HA 0.036 4.211 4.170 0.009 0.000 0.258 5 I C 0.350 176.470 176.117 0.005 0.000 1.134 5 I CA 0.816 62.117 61.300 0.003 0.000 1.457 5 I CB 1.099 39.104 38.000 0.009 0.000 1.425 5 I HN -0.551 7.476 8.210 -0.021 0.171 0.461 6 L N -1.219 119.999 121.223 -0.007 0.000 2.490 6 L HA 0.012 4.360 4.340 0.014 0.000 0.245 6 L C -0.391 176.476 176.870 -0.006 0.000 1.185 6 L CA 0.284 55.122 54.840 -0.004 0.000 0.813 6 L CB 1.212 43.255 42.059 -0.027 0.000 1.233 6 L HN -0.022 8.195 8.230 -0.022 0.000 0.489 7 S N -0.981 114.721 115.700 0.003 0.000 2.502 7 S HA 0.198 4.667 4.470 -0.002 0.000 0.304 7 S C 0.031 174.633 174.600 0.002 0.000 1.097 7 S CA -1.699 56.503 58.200 0.004 0.000 1.045 7 S CB 1.920 65.129 63.200 0.015 0.000 1.019 7 S HN -0.009 8.308 8.310 0.012 0.000 0.481 8 A N 6.521 129.339 122.820 -0.005 0.000 2.125 8 A HA -0.181 4.132 4.320 -0.012 0.000 0.219 8 A C 1.256 178.844 177.584 0.008 0.000 1.156 8 A CA 2.960 54.994 52.037 -0.005 0.000 0.671 8 A CB -0.147 18.846 19.000 -0.010 0.000 0.794 8 A HN 0.757 8.903 8.150 -0.007 0.000 0.459 9 K N -5.707 114.701 120.400 0.013 0.000 2.358 9 K HA -0.018 4.314 4.320 0.019 0.000 0.197 9 K C -0.629 175.989 176.600 0.029 0.000 1.025 9 K CA 0.399 56.698 56.287 0.020 0.000 1.104 9 K CB 0.236 32.747 32.500 0.018 0.000 0.855 9 K HN 0.058 8.255 8.250 0.011 0.060 0.531 10 D N -0.879 119.541 120.400 0.033 0.000 2.470 10 D HA 0.067 4.734 4.640 0.046 0.000 0.238 10 D C 1.677 178.015 176.300 0.063 0.000 1.054 10 D CA 1.775 55.802 54.000 0.045 0.000 0.896 10 D CB 1.335 42.160 40.800 0.041 0.000 1.118 10 D HN -0.338 7.847 8.370 0.027 0.202 0.497 11 I N 0.055 120.664 120.570 0.066 0.000 2.113 11 I HA -0.457 3.817 4.170 0.173 0.000 0.238 11 I C 1.152 177.341 176.117 0.120 0.000 1.070 11 I CA 4.493 65.862 61.300 0.115 0.000 1.332 11 I CB 0.282 38.318 38.000 0.059 0.000 1.044 11 I HN 0.351 8.587 8.210 0.043 0.000 0.402 12 E N -1.447 118.796 120.200 0.072 0.000 2.268 12 E HA -0.325 4.066 4.350 0.069 0.000 0.195 12 E C 2.179 178.807 176.600 0.046 0.000 0.995 12 E CA 2.989 59.423 56.400 0.057 0.000 0.836 12 E CB -0.391 29.329 29.700 0.035 0.000 0.763 12 E HN 0.013 8.404 8.360 0.052 0.000 0.491 13 S N -4.084 111.644 115.700 0.047 0.000 2.603 13 S HA -0.091 4.400 4.470 0.035 0.000 0.220 13 S C -0.106 174.520 174.600 0.044 0.000 0.967 13 S CA 1.118 59.343 58.200 0.042 0.000 0.920 13 S CB -0.146 63.079 63.200 0.042 0.000 0.773 13 S HN 0.249 8.458 8.310 0.051 0.131 0.529 14 A N -0.181 122.668 122.820 0.049 0.000 2.192 14 A HA 0.198 4.538 4.320 0.033 0.000 0.208 14 A C 0.404 177.985 177.584 -0.006 0.000 1.220 14 A CA 0.695 52.752 52.037 0.033 0.000 0.900 14 A CB 0.977 20.008 19.000 0.052 0.000 0.937 14 A HN -0.446 7.542 8.150 0.063 0.201 0.487 15 L N -1.322 119.903 121.223 0.004 0.000 1.943 15 L HA -0.319 3.949 4.340 -0.120 0.000 0.215 15 L C 1.373 178.219 176.870 -0.041 0.000 1.074 15 L CA 2.808 57.622 54.840 -0.043 0.000 0.759 15 L CB 0.323 42.381 42.059 -0.000 0.000 0.888 15 L HN -0.390 7.866 8.230 0.043 0.000 0.433 16 S N -3.235 112.458 115.700 -0.012 0.000 2.667 16 S HA 0.016 4.475 4.470 -0.018 0.000 0.251 16 S C 0.117 174.719 174.600 0.003 0.000 1.075 16 S CA 0.891 59.086 58.200 -0.008 0.000 1.130 16 S CB -0.570 62.630 63.200 -0.000 0.000 0.795 16 S HN -0.238 8.072 8.310 0.002 0.000 0.462 17 S N 1.296 116.998 115.700 0.004 0.000 2.564 17 S HA 0.220 4.710 4.470 0.032 0.000 0.231 17 S C -0.742 173.884 174.600 0.044 0.000 1.067 17 S CA 1.615 59.833 58.200 0.030 0.000 0.908 17 S CB 1.964 65.191 63.200 0.044 0.000 0.809 17 S HN -0.545 7.565 8.310 -0.012 0.192 0.491 18 C N -0.362 118.932 119.300 -0.010 0.000 2.422 18 C HA 0.182 4.676 4.460 0.057 0.000 0.301 18 C C -0.637 174.317 174.990 -0.061 0.000 1.444 18 C CA -0.584 58.402 59.018 -0.054 0.000 1.771 18 C CB -0.055 27.521 27.740 -0.274 0.000 2.834 18 C HN -0.598 7.609 8.230 -0.039 0.000 0.545 19 Q N 0.124 119.912 119.800 -0.020 0.000 2.188 19 Q HA 0.050 4.368 4.340 -0.037 0.000 0.212 19 Q C -1.119 174.881 176.000 0.000 0.000 0.846 19 Q CA -0.144 55.646 55.803 -0.021 0.000 0.989 19 Q CB -0.029 28.697 28.738 -0.020 0.000 1.114 19 Q HN 0.237 8.432 8.270 -0.000 0.075 0.488 20 A N -1.457 121.376 122.820 0.022 0.000 2.583 20 A HA 0.341 4.672 4.320 0.019 0.000 0.289 20 A C -1.245 176.372 177.584 0.056 0.000 1.151 20 A CA -0.467 51.588 52.037 0.030 0.000 0.695 20 A CB 1.572 20.587 19.000 0.025 0.000 1.290 20 A HN -0.911 7.179 8.150 0.034 0.080 0.419 21 A N -2.258 120.588 122.820 0.043 0.000 2.132 21 A HA -0.003 4.363 4.320 0.077 0.000 0.213 21 A C -0.149 177.460 177.584 0.041 0.000 1.154 21 A CA 1.705 53.773 52.037 0.052 0.000 0.753 21 A CB 0.028 19.046 19.000 0.031 0.000 0.826 21 A HN 0.296 8.463 8.150 0.029 0.000 0.469 22 D N -4.303 116.113 120.400 0.027 0.000 2.474 22 D HA 0.025 4.655 4.640 -0.017 0.000 0.213 22 D C 0.606 176.902 176.300 -0.007 0.000 1.120 22 D CA 0.012 54.011 54.000 -0.002 0.000 0.836 22 D CB 0.417 41.214 40.800 -0.006 0.000 1.019 22 D HN -0.285 8.060 8.370 0.028 0.042 0.507 23 S N -1.654 114.066 115.700 0.033 0.000 2.425 23 S HA -0.091 4.385 4.470 0.010 0.000 0.225 23 S C -0.228 174.430 174.600 0.096 0.000 1.024 23 S CA 0.976 59.202 58.200 0.043 0.000 0.951 23 S CB 0.224 63.454 63.200 0.050 0.000 0.796 23 S HN -0.274 7.959 8.310 0.049 0.106 0.498 24 F N 2.955 122.873 119.950 -0.053 0.000 2.541 24 F HA 0.075 4.575 4.527 -0.046 0.000 0.351 24 F C -1.490 174.260 175.800 -0.084 0.000 1.209 24 F CA -1.440 56.530 58.000 -0.050 0.000 1.277 24 F CB -1.136 37.851 39.000 -0.022 0.000 1.632 24 F HN -0.797 7.625 8.300 0.204 0.000 0.619 25 N N 5.937 124.423 118.700 -0.358 0.000 2.530 25 N HA 0.070 4.508 4.740 -0.504 0.000 0.283 25 N C -0.128 175.002 175.510 -0.633 0.000 1.238 25 N CA -2.049 50.670 53.050 -0.552 0.000 0.971 25 N CB 0.575 38.683 38.487 -0.630 0.000 1.195 25 N HN -0.724 7.501 8.380 -0.196 0.037 0.583 26 Y N -3.884 116.217 120.300 -0.333 0.000 2.241 26 Y HA -0.382 3.825 4.550 -0.572 0.000 0.286 26 Y C 1.066 176.705 175.900 -0.434 0.000 1.166 26 Y CA 2.530 60.383 58.100 -0.411 0.000 1.203 26 Y CB -0.692 37.638 38.460 -0.217 0.000 0.977 26 Y HN 0.260 8.144 8.280 -0.660 0.000 0.529 27 K N -1.597 118.635 120.400 -0.280 0.000 2.116 27 K HA -0.234 4.404 4.320 0.530 0.000 0.203 27 K C 2.367 178.992 176.600 0.043 0.000 1.052 27 K CA 2.451 58.793 56.287 0.091 0.000 0.952 27 K CB -0.480 32.038 32.500 0.030 0.000 0.729 27 K HN -0.164 7.617 8.250 -0.862 -0.049 0.446 28 S N 0.061 115.722 115.700 -0.065 0.000 2.399 28 S HA -0.245 4.282 4.470 0.094 0.000 0.231 28 S C 1.557 176.266 174.600 0.182 0.000 1.022 28 S CA 3.250 61.502 58.200 0.086 0.000 0.983 28 S CB -0.396 62.909 63.200 0.174 0.000 0.803 28 S HN -0.079 8.294 8.310 -0.216 -0.193 0.480 29 F N 1.308 121.204 119.950 -0.091 0.000 2.407 29 F HA -0.117 4.564 4.527 0.257 0.000 0.299 29 F C -0.128 175.658 175.800 -0.023 0.000 1.097 29 F CA 2.516 60.501 58.000 -0.025 0.000 1.422 29 F CB 0.195 39.038 39.000 -0.262 0.000 1.067 29 F HN -0.595 7.646 8.300 -0.061 0.022 0.539 30 F N -4.814 115.267 119.950 0.218 0.000 2.335 30 F HA -0.125 4.469 4.527 0.112 0.000 0.296 30 F C 1.051 176.871 175.800 0.033 0.000 1.091 30 F CA 0.672 58.749 58.000 0.128 0.000 1.399 30 F CB 0.358 39.462 39.000 0.172 0.000 1.067 30 F HN -0.703 7.452 8.300 0.035 0.166 0.520 31 S N -1.815 114.011 115.700 0.210 0.000 2.582 31 S HA 0.138 4.678 4.470 0.117 0.000 0.234 31 S C -0.675 173.966 174.600 0.067 0.000 0.961 31 S CA -1.248 57.026 58.200 0.124 0.000 0.953 31 S CB 0.207 63.478 63.200 0.118 0.000 0.800 31 S HN -0.500 7.936 8.310 0.210 0.000 0.471 32 T N 1.379 115.944 114.554 0.018 0.000 2.791 32 T HA -0.197 4.166 4.350 0.022 0.000 0.323 32 T C 0.673 175.380 174.700 0.011 0.000 1.082 32 T CA 1.335 63.426 62.100 -0.015 0.000 1.084 32 T CB 0.833 69.616 68.868 -0.141 0.000 0.992 32 T HN -1.032 7.112 8.240 -0.006 0.092 0.547 33 V N 0.791 120.730 119.914 0.041 0.000 2.370 33 V HA -0.425 3.801 4.120 0.076 -0.061 0.252 33 V C 0.352 176.480 176.094 0.057 0.000 1.068 33 V CA 3.085 65.433 62.300 0.080 0.000 1.061 33 V CB 0.005 31.931 31.823 0.172 0.000 0.656 33 V HN 0.575 8.789 8.190 0.040 0.000 0.455 34 G N -3.326 105.493 108.800 0.032 0.000 2.699 34 G HA2 -0.278 3.680 3.960 -0.005 0.000 0.198 34 G HA3 -0.278 3.703 3.960 0.034 0.000 0.198 34 G C 1.046 175.969 174.900 0.040 0.000 1.033 34 G CA 0.149 45.263 45.100 0.022 0.000 0.728 34 G HN -0.377 7.901 8.290 0.013 0.020 0.484 35 L N 1.033 122.308 121.223 0.087 0.000 1.971 35 L HA -0.403 4.011 4.340 0.123 0.000 0.215 35 L C 1.447 178.369 176.870 0.087 0.000 1.072 35 L CA 3.087 58.002 54.840 0.126 0.000 0.758 35 L CB -0.360 41.832 42.059 0.221 0.000 0.889 35 L HN -0.105 8.131 8.230 0.108 0.058 0.433 36 S N -3.578 112.153 115.700 0.051 0.000 2.469 36 S HA -0.243 4.318 4.470 0.037 -0.069 0.238 36 S C 0.979 175.571 174.600 -0.014 0.000 0.998 36 S CA 2.276 60.485 58.200 0.015 0.000 0.957 36 S CB -0.540 62.651 63.200 -0.014 0.000 0.764 36 S HN 0.077 8.423 8.310 0.061 0.000 0.514 37 S N -1.694 113.978 115.700 -0.046 0.000 2.624 37 S HA 0.097 4.562 4.470 -0.008 0.000 0.246 37 S C -0.052 174.561 174.600 0.022 0.000 1.072 37 S CA -1.008 57.165 58.200 -0.045 0.000 1.045 37 S CB -0.459 62.652 63.200 -0.148 0.000 0.851 37 S HN -0.353 7.735 8.310 -0.030 0.204 0.480 38 K N 0.820 121.248 120.400 0.046 0.000 2.393 38 K HA 0.267 4.617 4.320 0.050 0.000 0.241 38 K C -0.289 176.350 176.600 0.064 0.000 1.055 38 K CA -1.459 54.863 56.287 0.057 0.000 0.951 38 K CB 2.123 34.665 32.500 0.070 0.000 1.285 38 K HN -0.456 7.677 8.250 0.050 0.146 0.500 39 T N 1.810 116.400 114.554 0.061 0.000 2.899 39 T HA 0.378 4.763 4.350 0.059 0.000 0.284 39 T C -1.341 173.397 174.700 0.064 0.000 1.004 39 T CA -2.547 59.588 62.100 0.058 0.000 1.043 39 T CB 0.923 69.820 68.868 0.049 0.000 1.013 39 T HN -0.202 8.239 8.240 0.057 -0.166 0.518 40 P HA 0.063 4.524 4.420 0.069 0.000 0.252 40 P C -1.899 175.435 177.300 0.057 0.000 1.694 40 P CA 0.885 64.020 63.100 0.059 0.000 1.163 40 P CB -0.990 30.738 31.700 0.048 0.000 1.934 41 D N 0.497 120.937 120.400 0.067 0.000 1.356 41 D HA -0.010 4.664 4.640 0.057 0.000 0.782 41 D C 0.543 176.883 176.300 0.067 0.000 0.612 41 D CA 1.957 55.992 54.000 0.059 0.000 1.278 41 D CB 1.567 42.394 40.800 0.044 0.000 1.260 41 D HN 0.268 8.648 8.370 0.079 0.037 0.451 42 Q N 0.455 120.297 119.800 0.070 0.000 2.245 42 Q HA -0.147 4.226 4.340 0.055 0.000 0.201 42 Q C 2.321 178.385 176.000 0.106 0.000 0.955 42 Q CA 2.487 58.332 55.803 0.070 0.000 0.870 42 Q CB 0.495 29.268 28.738 0.058 0.000 0.945 42 Q HN -0.575 7.735 8.270 0.067 0.000 0.461 43 I N -0.890 119.767 120.570 0.146 0.000 2.127 43 I HA -0.547 3.782 4.170 0.266 0.000 0.241 43 I C 1.979 178.262 176.117 0.276 0.000 1.075 43 I CA 3.830 65.279 61.300 0.249 0.000 1.334 43 I CB -0.462 37.697 38.000 0.265 0.000 1.040 43 I HN -0.704 7.555 8.210 0.125 0.026 0.405 44 K N -1.272 119.250 120.400 0.204 0.000 2.152 44 K HA -0.368 4.062 4.320 0.183 0.000 0.206 44 K C 1.395 178.067 176.600 0.120 0.000 1.048 44 K CA 3.283 59.669 56.287 0.165 0.000 0.933 44 K CB -0.888 31.682 32.500 0.117 0.000 0.721 44 K HN 0.316 8.667 8.250 0.170 0.000 0.447 45 K N -3.239 117.208 120.400 0.078 0.000 2.283 45 K HA -0.172 4.152 4.320 0.005 0.000 0.202 45 K C 1.167 177.757 176.600 -0.016 0.000 1.048 45 K CA 2.179 58.479 56.287 0.021 0.000 0.948 45 K CB -0.586 31.925 32.500 0.017 0.000 0.742 45 K HN -0.696 7.487 8.250 0.090 0.121 0.458 46 V N -3.309 116.620 119.914 0.024 0.000 3.052 46 V HA -0.167 3.923 4.120 -0.049 0.000 0.254 46 V C 1.372 177.399 176.094 -0.112 0.000 1.100 46 V CA 1.696 63.995 62.300 -0.003 0.000 1.112 46 V CB 0.265 32.164 31.823 0.127 0.000 0.738 46 V HN -0.184 7.874 8.190 0.089 0.186 0.469 47 F N 2.077 121.763 119.950 -0.440 0.000 2.512 47 F HA 0.064 4.102 4.527 -0.814 0.000 0.296 47 F C 0.344 175.927 175.800 -0.361 0.000 1.110 47 F CA 1.948 59.481 58.000 -0.777 0.000 1.446 47 F CB 0.627 38.793 39.000 -1.391 0.000 1.092 47 F HN -0.913 7.191 8.300 -0.070 0.154 0.554 48 G N -1.511 106.941 108.800 -0.580 0.000 2.679 48 G HA2 -0.224 3.186 3.960 -0.916 0.000 0.212 48 G HA3 -0.224 3.530 3.960 -0.342 0.000 0.212 48 G C 0.248 174.897 174.900 -0.418 0.000 1.137 48 G CA 1.470 46.219 45.100 -0.585 0.000 0.787 48 G HN -0.402 7.700 8.290 -0.264 0.030 0.534 49 I N -1.993 118.373 120.570 -0.340 0.000 3.783 49 I HA 0.017 4.059 4.170 -0.212 0.000 0.310 49 I C 0.136 176.117 176.117 -0.227 0.000 1.274 49 I CA 0.138 61.295 61.300 -0.239 0.000 1.294 49 I CB 0.466 38.351 38.000 -0.191 0.000 1.051 49 I HN -0.931 6.999 8.210 -0.342 0.074 0.435 50 L N -3.409 117.651 121.223 -0.272 0.000 2.130 50 L HA -0.051 4.372 4.340 -0.108 -0.147 0.200 50 L C 0.553 177.335 176.870 -0.146 0.000 1.075 50 L CA 0.615 55.365 54.840 -0.149 0.000 0.768 50 L CB 0.381 42.438 42.059 -0.003 0.000 0.933 50 L HN -0.838 6.987 8.230 -0.397 0.166 0.451 51 D N -1.245 118.990 120.400 -0.275 0.000 2.515 51 D HA -0.289 4.305 4.640 -0.076 0.000 0.230 51 D C 0.874 177.102 176.300 -0.119 0.000 1.181 51 D CA 1.341 55.229 54.000 -0.187 0.000 0.875 51 D CB 1.410 42.029 40.800 -0.303 0.000 1.213 51 D HN -0.864 7.203 8.370 -0.506 0.000 0.478 52 Q N 2.351 122.116 119.800 -0.058 0.000 2.049 52 Q HA -0.132 4.181 4.340 -0.045 0.000 0.198 52 Q C 0.059 176.025 176.000 -0.057 0.000 0.971 52 Q CA 1.889 57.666 55.803 -0.043 0.000 0.833 52 Q CB 0.585 29.316 28.738 -0.012 0.000 0.896 52 Q HN 0.435 8.687 8.270 -0.030 0.000 0.434 53 D N -3.711 116.654 120.400 -0.058 0.000 2.615 53 D HA 0.113 4.712 4.640 -0.068 0.000 0.274 53 D C -1.705 174.552 176.300 -0.072 0.000 1.512 53 D CA -0.156 53.809 54.000 -0.059 0.000 0.803 53 D CB 1.375 42.155 40.800 -0.034 0.000 1.182 53 D HN -0.501 7.975 8.370 -0.050 -0.137 0.473 54 K N -3.432 116.905 120.400 -0.104 0.000 3.257 54 K HA -0.292 4.145 4.320 -0.162 -0.213 0.270 54 K C -0.405 176.155 176.600 -0.066 0.000 0.984 54 K CA 0.699 56.913 56.287 -0.122 0.000 0.739 54 K CB -2.822 29.592 32.500 -0.143 0.000 1.351 54 K HN 0.112 8.390 8.250 -0.119 -0.099 0.463 55 S N -3.091 112.593 115.700 -0.026 0.000 2.607 55 S HA -0.110 4.358 4.470 -0.003 0.000 0.224 55 S C 0.534 175.143 174.600 0.014 0.000 0.969 55 S CA 1.138 59.342 58.200 0.007 0.000 0.927 55 S CB 0.686 63.910 63.200 0.040 0.000 0.772 55 S HN 0.007 8.306 8.310 -0.019 0.000 0.533 56 G N 0.362 109.137 108.800 -0.041 0.000 3.736 56 G HA2 -0.246 3.552 3.960 -0.270 0.000 0.196 56 G HA3 -0.246 3.652 3.960 -0.103 0.000 0.196 56 G C -1.819 172.829 174.900 -0.420 0.000 1.811 56 G CA -0.153 44.822 45.100 -0.207 0.000 1.175 56 G HN -0.455 7.730 8.290 -0.044 0.079 0.429 57 F N -0.628 119.402 119.950 0.134 0.000 2.631 57 F HA 0.391 5.074 4.527 0.260 0.000 0.328 57 F C -0.963 174.948 175.800 0.185 0.000 1.067 57 F CA -1.447 56.660 58.000 0.178 0.000 0.969 57 F CB 3.778 42.844 39.000 0.110 0.000 1.332 57 F HN -0.473 8.001 8.300 0.290 0.000 0.490 58 I N 1.588 122.422 120.570 0.439 0.000 2.405 58 I HA 0.235 4.555 4.170 0.250 0.000 0.280 58 I C -1.013 175.263 176.117 0.265 0.000 1.027 58 I CA -0.729 60.767 61.300 0.327 0.000 1.161 58 I CB 1.130 39.372 38.000 0.403 0.000 1.300 58 I HN 0.707 9.107 8.210 0.504 0.112 0.463 59 E N 7.655 127.971 120.200 0.193 0.000 2.376 59 E HA 0.064 4.644 4.350 0.131 -0.151 0.254 59 E C 0.603 177.284 176.600 0.135 0.000 1.213 59 E CA -0.589 55.894 56.400 0.139 0.000 0.945 59 E CB 0.905 30.664 29.700 0.098 0.000 1.057 59 E HN 0.496 8.964 8.360 0.180 0.000 0.479 60 E N 0.421 120.684 120.200 0.104 0.000 2.273 60 E HA -0.444 3.980 4.350 0.123 0.000 0.198 60 E C 1.545 178.199 176.600 0.090 0.000 1.002 60 E CA 3.510 59.970 56.400 0.099 0.000 0.828 60 E CB -0.138 29.603 29.700 0.069 0.000 0.747 60 E HN 0.309 8.720 8.360 0.084 0.000 0.491 61 E N -3.040 117.208 120.200 0.081 0.000 2.051 61 E HA -0.238 4.147 4.350 0.058 0.000 0.192 61 E C 2.001 178.648 176.600 0.077 0.000 0.991 61 E CA 2.541 58.982 56.400 0.068 0.000 0.799 61 E CB -0.810 28.925 29.700 0.058 0.000 0.748 61 E HN 0.275 8.639 8.360 0.081 0.045 0.449 62 E N -2.548 117.710 120.200 0.098 0.000 2.478 62 E HA 0.019 4.415 4.350 0.078 0.000 0.194 62 E C 2.027 178.711 176.600 0.140 0.000 1.045 62 E CA 0.725 57.187 56.400 0.102 0.000 0.868 62 E CB 0.019 29.780 29.700 0.102 0.000 0.885 62 E HN -0.430 7.994 8.360 0.108 0.000 0.505 63 L N 0.174 121.495 121.223 0.162 0.000 2.240 63 L HA -0.137 4.360 4.340 0.261 0.000 0.211 63 L C 0.938 177.892 176.870 0.141 0.000 1.106 63 L CA 2.328 57.288 54.840 0.200 0.000 0.793 63 L CB 0.245 42.440 42.059 0.226 0.000 0.927 63 L HN -0.163 7.974 8.230 0.144 0.179 0.446 64 Q N -1.997 117.866 119.800 0.105 0.000 2.541 64 Q HA -0.180 4.202 4.340 0.070 0.000 0.215 64 Q C 0.566 176.613 176.000 0.080 0.000 0.977 64 Q CA 2.102 57.951 55.803 0.078 0.000 0.934 64 Q CB -0.518 28.255 28.738 0.058 0.000 0.988 64 Q HN -0.267 8.038 8.270 0.101 0.025 0.521 65 L N -1.229 120.051 121.223 0.096 0.000 2.741 65 L HA 0.275 4.646 4.340 0.052 0.000 0.237 65 L C 0.865 177.790 176.870 0.092 0.000 1.178 65 L CA -1.034 53.849 54.840 0.072 0.000 0.973 65 L CB -1.078 41.011 42.059 0.049 0.000 1.255 65 L HN -0.724 7.377 8.230 0.113 0.197 0.498 66 F N 3.047 122.971 119.950 -0.042 0.000 2.293 66 F HA -0.305 4.224 4.527 0.004 0.000 0.300 66 F C 0.383 176.198 175.800 0.024 0.000 1.086 66 F CA 3.545 61.502 58.000 -0.071 0.000 1.375 66 F CB 0.573 39.352 39.000 -0.369 0.000 1.045 66 F HN -0.417 7.922 8.300 0.208 0.085 0.516 67 L N -4.049 117.189 121.223 0.025 0.000 2.599 67 L HA -0.183 4.108 4.340 -0.082 0.000 0.230 67 L C 0.563 177.426 176.870 -0.012 0.000 1.141 67 L CA 0.867 55.696 54.840 -0.018 0.000 0.877 67 L CB -0.850 41.221 42.059 0.019 0.000 1.009 67 L HN 0.032 8.291 8.230 0.097 0.029 0.447 68 K N -2.717 117.667 120.400 -0.026 0.000 2.356 68 K HA 0.194 4.687 4.320 -0.023 -0.187 0.195 68 K C 0.829 177.383 176.600 -0.077 0.000 1.037 68 K CA -0.029 56.237 56.287 -0.035 0.000 1.014 68 K CB -0.229 32.255 32.500 -0.026 0.000 0.815 68 K HN -0.236 7.786 8.250 -0.026 0.213 0.507 69 N N -2.188 116.437 118.700 -0.126 0.000 2.416 69 N HA -0.033 4.570 4.740 -0.229 0.000 0.177 69 N C 0.235 175.500 175.510 -0.408 0.000 1.036 69 N CA 1.725 54.612 53.050 -0.272 0.000 0.901 69 N CB 0.137 38.403 38.487 -0.368 0.000 0.976 69 N HN -0.626 7.648 8.380 -0.117 0.036 0.444 70 F N -1.739 118.055 119.950 -0.259 0.000 2.480 70 F HA 0.175 4.609 4.527 -0.156 0.000 0.280 70 F C 0.452 176.178 175.800 -0.123 0.000 1.002 70 F CA 1.001 58.887 58.000 -0.190 0.000 1.325 70 F CB 1.185 40.050 39.000 -0.226 0.000 1.134 70 F HN -0.458 7.871 8.300 0.105 0.034 0.646 71 S N -2.731 113.025 115.700 0.093 0.000 2.664 71 S HA 0.369 4.855 4.470 0.027 0.000 0.304 71 S C -0.594 174.007 174.600 0.002 0.000 1.099 71 S CA -1.549 56.671 58.200 0.033 0.000 1.003 71 S CB 1.135 64.352 63.200 0.028 0.000 1.092 71 S HN -0.640 7.734 8.310 0.108 0.000 0.525 72 S N 1.691 117.388 115.700 -0.004 0.000 2.650 72 S HA 0.312 4.773 4.470 -0.015 0.000 0.240 72 S C -0.518 174.078 174.600 -0.007 0.000 1.007 72 S CA 0.202 58.396 58.200 -0.011 0.000 0.984 72 S CB 0.556 63.745 63.200 -0.017 0.000 0.910 72 S HN 0.453 8.762 8.310 -0.001 0.000 0.509 73 S N 1.464 117.163 115.700 -0.002 0.000 2.545 73 S HA 0.042 4.511 4.470 -0.002 0.000 0.232 73 S C -0.618 173.982 174.600 0.000 0.000 1.070 73 S CA 0.660 58.859 58.200 -0.001 0.000 0.923 73 S CB 0.993 64.193 63.200 -0.000 0.000 0.806 73 S HN -0.460 7.785 8.310 0.000 0.065 0.506 74 A N 2.963 125.784 122.820 0.002 0.000 2.473 74 A HA -0.110 4.212 4.320 0.003 0.000 0.282 74 A C 0.231 177.818 177.584 0.005 0.000 1.163 74 A CA 0.252 52.291 52.037 0.003 0.000 0.827 74 A CB -0.398 18.604 19.000 0.003 0.000 1.098 74 A HN 0.040 8.191 8.150 0.002 0.000 0.515 75 R N 4.662 125.165 120.500 0.006 0.000 2.148 75 R HA -0.337 4.006 4.340 0.005 0.000 0.230 75 R C -0.760 175.547 176.300 0.013 0.000 1.120 75 R CA 1.880 57.984 56.100 0.007 0.000 0.902 75 R CB -0.277 30.027 30.300 0.008 0.000 0.839 75 R HN 0.174 8.447 8.270 0.005 0.000 0.431 76 V N -8.008 111.916 119.914 0.017 0.000 3.242 76 V HA 0.463 4.694 4.120 0.032 -0.092 0.298 76 V C -1.511 174.600 176.094 0.028 0.000 1.352 76 V CA -2.811 59.505 62.300 0.027 0.000 1.052 76 V CB 2.901 34.740 31.823 0.028 0.000 1.101 76 V HN -0.735 7.464 8.190 0.015 0.000 0.446 77 L N -0.529 120.716 121.223 0.038 0.000 2.473 77 L HA -0.169 4.187 4.340 0.026 0.000 0.280 77 L C 0.332 177.216 176.870 0.022 0.000 1.266 77 L CA 1.400 56.258 54.840 0.030 0.000 0.824 77 L CB -0.074 42.004 42.059 0.032 0.000 1.091 77 L HN 0.454 8.578 8.230 0.049 0.136 0.534 78 T N -1.248 113.315 114.554 0.016 0.000 2.676 78 T HA 0.106 4.465 4.350 0.015 0.000 0.269 78 T C -0.294 174.413 174.700 0.012 0.000 0.952 78 T CA -1.323 60.785 62.100 0.013 0.000 1.040 78 T CB 1.472 70.345 68.868 0.008 0.000 1.352 78 T HN -0.308 7.939 8.240 0.012 0.000 0.554 79 S N 1.896 117.602 115.700 0.010 0.000 4.053 79 S HA -0.071 4.406 4.470 0.012 0.000 0.184 79 S C -0.782 173.822 174.600 0.005 0.000 1.324 79 S CA 1.056 59.261 58.200 0.009 0.000 0.956 79 S CB -1.308 61.897 63.200 0.007 0.000 1.503 79 S HN 0.221 8.536 8.310 0.009 0.000 0.440 80 A N 2.810 125.633 122.820 0.005 0.000 1.902 80 A HA 0.097 4.416 4.320 -0.000 0.000 0.171 80 A C 0.802 178.385 177.584 -0.001 0.000 2.094 80 A CA 1.018 53.055 52.037 0.000 0.000 1.626 80 A CB 0.403 19.401 19.000 -0.003 0.000 1.568 80 A HN 0.523 8.602 8.150 0.009 0.076 0.280 81 E N 0.717 120.916 120.200 -0.002 0.000 2.060 81 E HA -0.224 4.113 4.350 -0.022 0.000 0.189 81 E C 2.145 178.743 176.600 -0.002 0.000 0.974 81 E CA 2.869 59.260 56.400 -0.015 0.000 0.808 81 E CB 0.441 30.130 29.700 -0.017 0.000 0.768 81 E HN -0.076 8.285 8.360 0.001 0.000 0.453 82 T N 0.515 115.079 114.554 0.017 0.000 2.867 82 T HA -0.291 4.094 4.350 0.058 0.000 0.268 82 T C 1.625 176.371 174.700 0.076 0.000 1.057 82 T CA 4.694 66.827 62.100 0.055 0.000 1.136 82 T CB -0.339 68.561 68.868 0.054 0.000 0.874 82 T HN -0.641 7.608 8.240 0.015 0.000 0.466 83 K N 1.149 121.574 120.400 0.040 0.000 2.031 83 K HA -0.118 4.218 4.320 0.026 0.000 0.205 83 K C 1.924 178.532 176.600 0.012 0.000 1.049 83 K CA 3.199 59.500 56.287 0.024 0.000 0.939 83 K CB -0.258 32.248 32.500 0.010 0.000 0.717 83 K HN -0.103 8.148 8.250 0.028 0.016 0.438 84 A N -2.041 120.786 122.820 0.011 0.000 2.216 84 A HA -0.131 4.173 4.320 -0.027 0.000 0.214 84 A C 0.922 178.502 177.584 -0.007 0.000 1.160 84 A CA 2.327 54.358 52.037 -0.009 0.000 0.725 84 A CB -0.696 18.296 19.000 -0.015 0.000 0.784 84 A HN -0.446 7.712 8.150 0.014 0.000 0.472 85 F N -1.761 118.093 119.950 -0.159 0.000 2.419 85 F HA 0.050 4.422 4.527 -0.258 0.000 0.283 85 F C 0.514 176.223 175.800 -0.152 0.000 1.044 85 F CA 1.989 59.852 58.000 -0.229 0.000 1.376 85 F CB 1.674 40.456 39.000 -0.362 0.000 1.131 85 F HN -0.718 7.459 8.300 0.114 0.191 0.585 86 L N 0.732 121.972 121.223 0.028 0.000 2.005 86 L HA -0.466 3.847 4.340 -0.044 0.000 0.207 86 L C 1.418 178.234 176.870 -0.091 0.000 1.072 86 L CA 3.569 58.397 54.840 -0.020 0.000 0.744 86 L CB 0.184 42.279 42.059 0.060 0.000 0.895 86 L HN 0.579 8.770 8.230 0.132 0.119 0.433 87 A N -3.333 119.449 122.820 -0.064 0.000 2.172 87 A HA -0.218 4.066 4.320 -0.060 0.000 0.216 87 A C 0.506 178.025 177.584 -0.108 0.000 1.154 87 A CA 2.089 54.084 52.037 -0.069 0.000 0.701 87 A CB -0.335 18.638 19.000 -0.044 0.000 0.789 87 A HN -0.337 7.793 8.150 -0.033 0.000 0.465 88 A N -3.801 118.919 122.820 -0.167 0.000 2.063 88 A HA -0.047 4.183 4.320 -0.150 0.000 0.211 88 A C 0.468 177.882 177.584 -0.283 0.000 1.177 88 A CA 1.183 53.096 52.037 -0.207 0.000 0.759 88 A CB 0.979 19.846 19.000 -0.221 0.000 0.857 88 A HN -0.043 7.817 8.150 -0.180 0.182 0.468 89 G N -2.151 106.423 108.800 -0.378 0.000 2.599 89 G HA2 -0.046 3.684 3.960 -0.383 0.000 0.210 89 G HA3 -0.046 3.584 3.960 -0.550 0.000 0.210 89 G C -1.057 173.717 174.900 -0.210 0.000 1.177 89 G CA -0.105 44.760 45.100 -0.392 0.000 0.835 89 G HN -0.146 7.719 8.290 -0.380 0.198 0.575 90 D N 2.058 122.367 120.400 -0.151 0.000 2.433 90 D HA -0.160 4.628 4.640 -0.052 -0.178 0.274 90 D C 0.433 176.688 176.300 -0.074 0.000 1.344 90 D CA 0.981 54.935 54.000 -0.076 0.000 0.989 90 D CB -0.653 40.119 40.800 -0.046 0.000 1.116 90 D HN -0.363 7.903 8.370 -0.172 0.000 0.533 91 T N 2.730 117.247 114.554 -0.062 0.000 3.075 91 T HA 0.126 4.442 4.350 -0.055 0.000 0.251 91 T C 0.071 174.750 174.700 -0.036 0.000 0.979 91 T CA 0.510 62.578 62.100 -0.053 0.000 1.033 91 T CB 1.395 70.227 68.868 -0.059 0.000 1.104 91 T HN 0.132 8.566 8.240 -0.054 -0.226 0.473 92 D N 1.857 122.243 120.400 -0.024 0.000 2.525 92 D HA 0.166 4.795 4.640 -0.018 0.000 0.229 92 D C -1.117 175.174 176.300 -0.016 0.000 1.202 92 D CA -0.324 53.669 54.000 -0.011 0.000 0.828 92 D CB -0.015 40.790 40.800 0.009 0.000 1.008 92 D HN -0.497 8.003 8.370 -0.022 -0.143 0.493 93 G N -0.801 107.974 108.800 -0.042 0.000 3.259 93 G HA2 0.294 4.173 3.960 -0.136 0.000 0.178 93 G HA3 0.294 4.253 3.960 -0.098 -0.058 0.178 93 G C -2.386 172.453 174.900 -0.102 0.000 1.129 93 G CA -0.624 44.417 45.100 -0.098 0.000 0.816 93 G HN -0.632 7.654 8.290 -0.040 -0.020 0.634 94 D N -1.337 118.992 120.400 -0.118 0.000 2.266 94 D HA -0.095 4.507 4.640 -0.063 0.000 0.218 94 D C -0.119 176.137 176.300 -0.072 0.000 1.311 94 D CA -0.212 53.736 54.000 -0.087 0.000 0.918 94 D CB 0.048 40.792 40.800 -0.092 0.000 1.530 94 D HN -0.192 8.089 8.370 -0.147 0.000 0.514 95 G N 1.629 110.406 108.800 -0.038 0.000 2.147 95 G HA2 -0.534 3.426 3.960 -0.001 0.000 0.244 95 G HA3 -0.534 3.416 3.960 -0.016 0.000 0.244 95 G C -2.185 172.722 174.900 0.012 0.000 1.005 95 G CA 0.924 46.017 45.100 -0.012 0.000 0.713 95 G HN 0.041 8.503 8.290 -0.035 -0.193 0.515 96 K N -6.171 114.239 120.400 0.017 0.000 2.735 96 K HA 0.422 4.921 4.320 0.121 -0.107 0.295 96 K C -2.832 173.837 176.600 0.115 0.000 1.052 96 K CA -1.606 54.733 56.287 0.087 0.000 0.853 96 K CB 2.775 35.330 32.500 0.092 0.000 1.535 96 K HN -0.819 7.395 8.250 -0.008 0.031 0.383 97 I N -2.479 118.223 120.570 0.220 0.000 2.686 97 I HA 0.276 4.524 4.170 0.131 0.000 0.295 97 I C -1.080 175.181 176.117 0.240 0.000 1.114 97 I CA -1.318 60.097 61.300 0.192 0.000 1.038 97 I CB 4.329 42.422 38.000 0.154 0.000 1.238 97 I HN 0.263 8.521 8.210 0.280 0.120 0.420 98 G N 3.314 112.143 108.800 0.048 0.000 3.306 98 G HA2 0.265 4.202 3.960 -0.037 0.000 0.202 98 G HA3 0.265 4.184 3.960 -0.068 0.000 0.202 98 G C -0.576 173.659 174.900 -1.110 0.000 1.673 98 G CA 0.206 45.157 45.100 -0.249 0.000 0.776 98 G HN 0.312 8.627 8.290 0.043 0.000 0.740 99 V N -4.148 115.413 119.914 -0.588 0.000 2.840 99 V HA 0.073 3.673 4.120 -0.866 0.000 0.234 99 V C 1.208 177.213 176.094 -0.148 0.000 1.159 99 V CA 1.626 63.641 62.300 -0.476 0.000 1.194 99 V CB 0.457 32.186 31.823 -0.156 0.000 0.971 99 V HN -0.325 7.692 8.190 -0.289 0.000 0.494 100 E N 0.559 120.714 120.200 -0.076 0.000 2.160 100 E HA -0.263 4.084 4.350 -0.004 0.000 0.195 100 E C 1.973 178.558 176.600 -0.025 0.000 0.991 100 E CA 3.147 59.534 56.400 -0.020 0.000 0.810 100 E CB -0.369 29.332 29.700 0.001 0.000 0.742 100 E HN 0.501 8.814 8.360 -0.078 0.000 0.466 101 E N -4.021 116.153 120.200 -0.043 0.000 2.442 101 E HA -0.090 4.226 4.350 -0.058 0.000 0.195 101 E C 0.294 176.842 176.600 -0.086 0.000 1.030 101 E CA 0.737 57.103 56.400 -0.057 0.000 0.869 101 E CB -0.062 29.614 29.700 -0.040 0.000 0.857 101 E HN 0.277 8.574 8.360 -0.060 0.027 0.505 102 F N 1.134 120.939 119.950 -0.241 0.000 2.104 102 F HA -0.309 4.084 4.527 -0.224 0.000 0.288 102 F C 1.340 177.079 175.800 -0.102 0.000 1.107 102 F CA 3.494 61.365 58.000 -0.215 0.000 1.208 102 F CB 0.863 39.668 39.000 -0.325 0.000 1.033 102 F HN -0.250 7.834 8.300 -0.020 0.203 0.478 103 Q N -1.275 118.599 119.800 0.124 0.000 2.234 103 Q HA -0.481 3.892 4.340 0.056 0.000 0.206 103 Q C 2.156 178.123 176.000 -0.055 0.000 0.980 103 Q CA 3.127 58.964 55.803 0.056 0.000 0.869 103 Q CB -1.006 27.803 28.738 0.118 0.000 0.912 103 Q HN 0.091 8.503 8.270 0.237 0.000 0.436 104 S N -1.091 114.565 115.700 -0.073 0.000 2.507 104 S HA -0.211 4.230 4.470 -0.048 0.000 0.235 104 S C 1.089 175.609 174.600 -0.133 0.000 0.988 104 S CA 1.816 59.968 58.200 -0.081 0.000 0.944 104 S CB -0.108 63.049 63.200 -0.071 0.000 0.762 104 S HN -0.351 7.894 8.310 -0.056 0.032 0.526 105 L N -1.238 119.847 121.223 -0.231 0.000 2.362 105 L HA 0.138 4.349 4.340 -0.214 0.000 0.204 105 L C 1.549 178.272 176.870 -0.245 0.000 1.060 105 L CA 1.813 56.482 54.840 -0.286 0.000 0.827 105 L CB 1.081 42.854 42.059 -0.476 0.000 1.027 105 L HN -0.137 7.725 8.230 -0.275 0.203 0.474 106 V N 1.415 121.158 119.914 -0.286 0.000 2.295 106 V HA -0.542 3.495 4.120 -0.138 0.000 0.246 106 V C 2.102 178.171 176.094 -0.042 0.000 1.049 106 V CA 4.547 66.753 62.300 -0.157 0.000 1.024 106 V CB -0.494 31.256 31.823 -0.122 0.000 0.648 106 V HN -0.229 7.727 8.190 -0.389 0.000 0.447 107 K N -3.577 116.809 120.400 -0.024 0.000 2.360 107 K HA -0.236 4.119 4.320 0.058 0.000 0.201 107 K C 0.040 176.671 176.600 0.053 0.000 1.046 107 K CA 1.902 58.208 56.287 0.032 0.000 0.945 107 K CB -0.371 32.147 32.500 0.030 0.000 0.750 107 K HN -0.471 7.748 8.250 -0.051 0.000 0.464 108 A N 0.000 122.825 122.820 0.008 0.000 2.254 108 A HA 0.000 4.349 4.320 0.048 0.000 0.244 108 A CA 0.000 52.051 52.037 0.023 0.000 0.836 108 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 108 A HN 0.000 7.940 8.150 -0.040 0.186 0.486