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 1buj_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVINTFDGVA DYLIRYKRLP DNYITKSQAS ALGWVASKGN LAEVAPGKSI DATA SEQUENCE GGDVFSNREG RLPSASGRTW READINYVSG FRNADRLVYS SDWLIYKTTD DATA SEQUENCE HYATFTRIR 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 4.307 4.320 -0.021 0.000 0.244 1 A C 0.000 177.521 177.584 -0.105 0.000 1.274 1 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 1 A CB 0.000 19.020 19.000 0.033 0.000 0.831 2 V N 0.103 119.940 119.914 -0.128 0.000 2.786 2 V HA 0.287 4.325 4.120 -0.137 0.000 0.326 2 V C -2.396 173.601 176.094 -0.161 0.000 1.185 2 V CA -0.476 61.748 62.300 -0.127 0.000 1.355 2 V CB 0.865 32.650 31.823 -0.065 0.000 1.275 2 V HN -0.108 8.017 8.190 -0.108 0.000 0.611 3 I N 3.371 123.755 120.570 -0.310 0.000 2.441 3 I HA 0.221 4.287 4.170 -0.173 0.000 0.295 3 I C -1.330 174.602 176.117 -0.308 0.000 0.994 3 I CA -0.967 60.147 61.300 -0.310 0.000 1.144 3 I CB 1.283 39.016 38.000 -0.445 0.000 1.314 3 I HN -0.237 7.703 8.210 -0.450 0.000 0.445 4 N N 0.845 119.463 118.700 -0.137 0.000 2.550 4 N HA 0.083 4.852 4.740 0.049 0.000 0.277 4 N C -1.771 173.709 175.510 -0.051 0.000 1.595 4 N CA -0.308 52.743 53.050 0.001 0.000 0.888 4 N CB 1.194 39.744 38.487 0.105 0.000 1.424 4 N HN 0.069 8.385 8.380 -0.106 0.000 0.501 5 T N -4.412 110.095 114.554 -0.077 0.000 2.940 5 T HA 0.347 4.565 4.350 -0.221 0.000 0.288 5 T C 0.690 175.355 174.700 -0.058 0.000 1.045 5 T CA -2.008 60.032 62.100 -0.101 0.000 1.018 5 T CB 2.768 71.633 68.868 -0.005 0.000 1.151 5 T HN -0.534 7.659 8.240 -0.079 0.000 0.529 6 F N 2.228 122.230 119.950 0.087 0.000 2.102 6 F HA -0.331 4.273 4.527 0.128 0.000 0.298 6 F C 1.761 177.609 175.800 0.079 0.000 1.105 6 F CA 3.929 61.988 58.000 0.099 0.000 1.239 6 F CB -0.768 38.286 39.000 0.091 0.000 0.991 6 F HN 0.500 8.805 8.300 0.009 0.000 0.474 7 D N -1.817 118.736 120.400 0.255 0.000 2.149 7 D HA -0.165 4.563 4.640 0.146 0.000 0.201 7 D C 2.501 178.865 176.300 0.108 0.000 0.972 7 D CA 3.870 57.960 54.000 0.150 0.000 0.835 7 D CB -0.898 39.971 40.800 0.115 0.000 0.966 7 D HN 0.190 8.723 8.370 0.272 0.000 0.476 8 G N -0.049 108.804 108.800 0.087 0.000 2.404 8 G HA2 -0.220 3.799 3.960 0.097 0.000 0.215 8 G HA3 -0.220 3.752 3.960 0.019 0.000 0.215 8 G C 1.255 176.190 174.900 0.058 0.000 1.174 8 G CA 1.923 47.061 45.100 0.064 0.000 0.780 8 G HN -0.546 7.689 8.290 0.086 0.107 0.537 9 V N 2.497 122.409 119.914 -0.002 0.000 2.358 9 V HA -0.378 3.638 4.120 -0.172 0.000 0.246 9 V C 1.404 177.530 176.094 0.052 0.000 1.047 9 V CA 3.756 66.031 62.300 -0.042 0.000 1.035 9 V CB -0.422 31.386 31.823 -0.025 0.000 0.658 9 V HN 0.167 8.258 8.190 0.012 0.105 0.452 10 A N -0.442 122.432 122.820 0.090 0.000 1.940 10 A HA -0.397 3.962 4.320 0.064 0.000 0.219 10 A C 2.003 179.599 177.584 0.020 0.000 1.176 10 A CA 3.409 55.491 52.037 0.074 0.000 0.631 10 A CB -1.050 18.018 19.000 0.114 0.000 0.814 10 A HN -0.408 7.812 8.150 0.117 0.000 0.446 11 D N -0.506 119.921 120.400 0.046 0.000 2.097 11 D HA -0.279 4.324 4.640 -0.061 0.000 0.195 11 D C 2.058 178.317 176.300 -0.068 0.000 0.989 11 D CA 4.532 58.525 54.000 -0.012 0.000 0.827 11 D CB 0.092 40.912 40.800 0.033 0.000 0.966 11 D HN -0.224 8.098 8.370 0.081 0.097 0.456 12 Y N -0.291 119.934 120.300 -0.125 0.000 2.165 12 Y HA -0.389 4.099 4.550 -0.104 0.000 0.286 12 Y C 2.159 177.966 175.900 -0.155 0.000 1.155 12 Y CA 3.945 62.008 58.100 -0.062 0.000 1.164 12 Y CB -0.042 38.430 38.460 0.020 0.000 0.978 12 Y HN -0.600 7.813 8.280 0.344 0.073 0.513 13 L N -0.517 120.668 121.223 -0.064 0.000 1.970 13 L HA -0.410 3.900 4.340 -0.337 -0.173 0.212 13 L C 2.607 179.208 176.870 -0.449 0.000 1.071 13 L CA 3.512 58.170 54.840 -0.303 0.000 0.751 13 L CB -0.073 41.801 42.059 -0.308 0.000 0.889 13 L HN -0.000 8.227 8.230 -0.004 0.000 0.432 14 I N -2.614 117.761 120.570 -0.326 0.000 2.194 14 I HA -0.481 3.459 4.170 -0.384 0.000 0.246 14 I C 2.069 177.944 176.117 -0.403 0.000 1.093 14 I CA 3.121 64.219 61.300 -0.336 0.000 1.355 14 I CB -1.020 36.857 38.000 -0.204 0.000 1.046 14 I HN -0.334 7.748 8.210 -0.213 0.000 0.413 15 R N -1.108 119.109 120.500 -0.472 0.000 2.051 15 R HA -0.206 3.854 4.340 -0.467 0.000 0.225 15 R C 2.085 178.045 176.300 -0.568 0.000 1.155 15 R CA 2.946 58.666 56.100 -0.632 0.000 0.945 15 R CB 0.716 30.372 30.300 -1.074 0.000 0.840 15 R HN -0.128 7.769 8.270 -0.455 0.100 0.432 16 Y N -6.034 114.087 120.300 -0.299 0.000 2.500 16 Y HA 0.001 4.418 4.550 -0.222 0.000 0.270 16 Y C -1.033 174.702 175.900 -0.274 0.000 1.134 16 Y CA -0.036 57.910 58.100 -0.258 0.000 1.293 16 Y CB 0.232 38.541 38.460 -0.250 0.000 1.063 16 Y HN -0.377 7.573 8.280 -0.549 0.000 0.534 17 K N -1.554 118.657 120.400 -0.314 0.000 3.167 17 K HA -0.411 3.412 4.320 -1.048 -0.132 0.272 17 K C -1.746 174.654 176.600 -0.334 0.000 1.137 17 K CA 0.902 56.852 56.287 -0.562 0.000 0.800 17 K CB -2.144 30.118 32.500 -0.395 0.000 1.253 17 K HN 0.064 7.945 8.250 -0.398 0.130 0.497 18 R N -7.921 112.455 120.500 -0.207 0.000 2.728 18 R HA 0.193 4.525 4.340 -0.014 0.000 0.274 18 R C -1.195 175.100 176.300 -0.008 0.000 1.030 18 R CA -1.895 54.179 56.100 -0.044 0.000 0.876 18 R CB 1.487 31.812 30.300 0.041 0.000 1.259 18 R HN -0.834 7.323 8.270 -0.167 0.013 0.468 19 L N -0.223 121.019 121.223 0.032 0.000 2.474 19 L HA 0.135 4.454 4.340 -0.035 0.000 0.259 19 L C -1.031 175.863 176.870 0.039 0.000 1.232 19 L CA -1.203 53.648 54.840 0.017 0.000 0.821 19 L CB -0.416 41.702 42.059 0.100 0.000 1.108 19 L HN 0.432 8.714 8.230 0.086 0.000 0.495 20 P HA 0.100 4.514 4.420 -0.009 0.000 0.276 20 P C -0.952 176.247 177.300 -0.168 0.000 1.252 20 P CA -1.070 61.877 63.100 -0.255 0.000 0.802 20 P CB 0.942 32.158 31.700 -0.807 0.000 1.035 21 D N -0.770 119.568 120.400 -0.103 0.000 2.339 21 D HA -0.088 4.555 4.640 0.005 0.000 0.217 21 D C -0.298 175.994 176.300 -0.014 0.000 1.050 21 D CA 1.290 55.272 54.000 -0.030 0.000 0.856 21 D CB 0.060 40.847 40.800 -0.022 0.000 0.922 21 D HN 0.308 8.615 8.370 -0.105 0.000 0.518 22 N N -3.600 115.060 118.700 -0.065 0.000 2.463 22 N HA -0.132 4.615 4.740 0.012 0.000 0.181 22 N C -0.996 174.651 175.510 0.229 0.000 1.078 22 N CA 0.774 53.833 53.050 0.016 0.000 0.902 22 N CB -0.561 37.894 38.487 -0.053 0.000 0.970 22 N HN 0.051 8.245 8.380 -0.191 0.071 0.451 23 Y N 0.153 120.431 120.300 -0.036 0.000 2.477 23 Y HA 0.288 4.993 4.550 -0.024 -0.169 0.349 23 Y C 0.422 176.327 175.900 0.008 0.000 0.977 23 Y CA -1.729 56.365 58.100 -0.010 0.000 1.214 23 Y CB -1.319 37.152 38.460 0.019 0.000 1.124 23 Y HN -0.967 7.352 8.280 0.122 0.034 0.521 24 I N -0.663 119.976 120.570 0.115 0.000 3.078 24 I HA 0.409 4.634 4.170 0.091 0.000 0.318 24 I C -0.512 175.631 176.117 0.044 0.000 1.016 24 I CA -1.538 59.802 61.300 0.067 0.000 1.130 24 I CB 1.498 39.517 38.000 0.031 0.000 1.397 24 I HN 0.092 8.344 8.210 0.070 0.000 0.570 25 T N -4.315 110.273 114.554 0.056 0.000 2.862 25 T HA 0.338 4.895 4.350 0.057 -0.173 0.276 25 T C 1.370 176.098 174.700 0.046 0.000 0.974 25 T CA -1.624 60.512 62.100 0.061 0.000 0.966 25 T CB 1.613 70.534 68.868 0.089 0.000 1.072 25 T HN -0.191 8.088 8.240 0.065 0.000 0.538 26 K N 1.250 121.700 120.400 0.083 0.000 2.063 26 K HA -0.421 3.942 4.320 0.072 0.000 0.208 26 K C 2.033 178.782 176.600 0.248 0.000 1.048 26 K CA 4.875 61.270 56.287 0.179 0.000 0.928 26 K CB -0.478 32.179 32.500 0.262 0.000 0.713 26 K HN 0.215 8.956 8.250 0.093 -0.436 0.442 27 S N -1.717 114.085 115.700 0.169 0.000 2.383 27 S HA -0.289 4.279 4.470 0.163 0.000 0.229 27 S C 2.234 176.919 174.600 0.141 0.000 1.030 27 S CA 3.755 62.044 58.200 0.148 0.000 1.002 27 S CB -0.621 62.642 63.200 0.104 0.000 0.829 27 S HN 0.348 8.736 8.310 0.136 0.004 0.467 28 Q N 0.801 120.671 119.800 0.117 0.000 2.049 28 Q HA -0.154 4.239 4.340 0.088 0.000 0.198 28 Q C 2.195 178.265 176.000 0.115 0.000 0.971 28 Q CA 2.417 58.276 55.803 0.094 0.000 0.833 28 Q CB -0.258 28.519 28.738 0.065 0.000 0.896 28 Q HN -0.751 7.461 8.270 0.104 0.120 0.434 29 A N 0.583 123.477 122.820 0.122 0.000 1.892 29 A HA -0.340 4.035 4.320 0.092 0.000 0.218 29 A C 2.489 180.298 177.584 0.375 0.000 1.188 29 A CA 3.234 55.374 52.037 0.171 0.000 0.631 29 A CB -1.022 17.938 19.000 -0.067 0.000 0.822 29 A HN -0.087 8.113 8.150 0.082 0.000 0.447 30 S N -1.108 114.851 115.700 0.430 0.000 2.382 30 S HA -0.271 4.609 4.470 0.335 -0.209 0.228 30 S C 1.841 176.538 174.600 0.163 0.000 1.027 30 S CA 3.711 62.091 58.200 0.301 0.000 0.991 30 S CB 0.058 63.381 63.200 0.205 0.000 0.823 30 S HN 0.021 8.494 8.310 0.402 0.079 0.469 31 A N 0.773 123.676 122.820 0.139 0.000 1.933 31 A HA -0.156 4.208 4.320 0.073 0.000 0.218 31 A C 1.824 179.460 177.584 0.087 0.000 1.175 31 A CA 2.401 54.493 52.037 0.091 0.000 0.628 31 A CB -0.448 18.598 19.000 0.077 0.000 0.814 31 A HN -0.448 7.708 8.150 0.150 0.084 0.444 32 L N -5.541 115.748 121.223 0.109 0.000 2.478 32 L HA -0.204 4.177 4.340 0.069 0.000 0.223 32 L C 0.182 177.116 176.870 0.106 0.000 1.140 32 L CA 0.450 55.346 54.840 0.093 0.000 0.842 32 L CB 0.212 42.322 42.059 0.085 0.000 0.953 32 L HN -0.463 7.737 8.230 0.133 0.109 0.452 33 G N -5.010 103.870 108.800 0.134 0.000 2.192 33 G HA2 -0.195 3.856 3.960 0.066 0.000 0.193 33 G HA3 -0.195 3.812 3.960 0.077 0.000 0.193 33 G C -0.533 174.446 174.900 0.131 0.000 0.999 33 G CA -0.871 44.289 45.100 0.099 0.000 0.659 33 G HN -0.964 7.260 8.290 0.165 0.165 0.503 34 W N 1.137 122.448 121.300 0.017 0.000 2.193 34 W HA -0.149 4.522 4.660 0.018 0.000 0.338 34 W C -2.019 174.515 176.519 0.025 0.000 1.310 34 W CA 1.657 59.016 57.345 0.022 0.000 1.243 34 W CB 0.787 30.265 29.460 0.030 0.000 1.165 34 W HN -0.211 8.186 8.180 0.362 0.000 0.566 35 V N 6.445 125.940 119.914 -0.700 0.000 2.709 35 V HA 0.139 3.684 4.120 -0.957 0.000 0.308 35 V C -0.067 175.397 176.094 -1.051 0.000 1.062 35 V CA -1.083 60.706 62.300 -0.852 0.000 0.901 35 V CB 2.136 33.746 31.823 -0.356 0.000 1.003 35 V HN -0.070 7.885 8.190 -0.391 0.000 0.425 36 A N 7.008 129.195 122.820 -1.054 0.000 1.930 36 A HA -0.174 3.966 4.320 -0.300 0.000 0.217 36 A C 0.855 178.343 177.584 -0.159 0.000 1.175 36 A CA 2.441 54.167 52.037 -0.517 0.000 0.627 36 A CB -0.129 18.662 19.000 -0.347 0.000 0.815 36 A HN 0.479 8.051 8.150 -0.964 0.000 0.443 37 S N -1.971 113.617 115.700 -0.186 0.000 2.382 37 S HA -0.179 4.264 4.470 -0.045 0.000 0.228 37 S C 0.706 175.282 174.600 -0.040 0.000 1.027 37 S CA 1.580 59.730 58.200 -0.083 0.000 0.991 37 S CB -0.001 63.147 63.200 -0.087 0.000 0.823 37 S HN -0.155 7.999 8.310 -0.261 0.000 0.469 38 K N 0.135 120.492 120.400 -0.072 0.000 2.525 38 K HA 0.058 4.380 4.320 0.005 0.000 0.262 38 K C 0.174 176.819 176.600 0.076 0.000 1.049 38 K CA -0.274 56.008 56.287 -0.008 0.000 0.961 38 K CB 0.895 33.377 32.500 -0.030 0.000 1.258 38 K HN -0.778 7.265 8.250 -0.162 0.110 0.501 39 G N -1.802 107.059 108.800 0.102 0.000 2.580 39 G HA2 0.011 4.049 3.960 0.131 0.000 0.225 39 G HA3 0.011 4.026 3.960 0.092 0.000 0.225 39 G C -1.196 173.839 174.900 0.225 0.000 1.521 39 G CA -0.625 44.555 45.100 0.133 0.000 1.068 39 G HN 0.253 8.589 8.290 0.078 0.000 0.564 40 N N -1.138 117.658 118.700 0.160 0.000 2.381 40 N HA -0.166 4.755 4.740 0.300 0.000 0.254 40 N C 0.983 176.564 175.510 0.118 0.000 1.264 40 N CA -0.501 52.646 53.050 0.161 0.000 0.942 40 N CB 1.410 39.906 38.487 0.015 0.000 1.190 40 N HN -0.069 8.364 8.380 0.088 0.000 0.495 41 L N -0.027 121.156 121.223 -0.067 0.000 1.988 41 L HA -0.214 4.051 4.340 -0.125 0.000 0.207 41 L C 1.341 178.113 176.870 -0.164 0.000 1.071 41 L CA 2.787 57.494 54.840 -0.223 0.000 0.744 41 L CB -0.006 41.754 42.059 -0.499 0.000 0.893 41 L HN -0.299 7.803 8.230 -0.214 0.000 0.433 42 A N -1.019 121.655 122.820 -0.243 0.000 2.032 42 A HA -0.318 4.014 4.320 -0.174 -0.116 0.221 42 A C 1.526 179.061 177.584 -0.082 0.000 1.165 42 A CA 2.610 54.542 52.037 -0.174 0.000 0.645 42 A CB -1.236 17.647 19.000 -0.194 0.000 0.807 42 A HN -0.606 7.330 8.150 -0.357 0.000 0.453 43 E N -2.058 118.113 120.200 -0.048 0.000 2.070 43 E HA -0.256 4.081 4.350 -0.021 0.000 0.197 43 E C 1.238 177.848 176.600 0.017 0.000 1.004 43 E CA 2.498 58.894 56.400 -0.006 0.000 0.805 43 E CB 0.080 29.794 29.700 0.022 0.000 0.744 43 E HN -0.190 8.111 8.360 -0.054 0.027 0.451 44 V N -3.274 116.671 119.914 0.051 0.000 2.795 44 V HA -0.093 4.061 4.120 0.057 0.000 0.243 44 V C -0.190 175.933 176.094 0.049 0.000 1.069 44 V CA 0.800 63.146 62.300 0.076 0.000 1.089 44 V CB 1.407 33.324 31.823 0.157 0.000 0.756 44 V HN -0.193 7.947 8.190 0.067 0.090 0.471 45 A N 0.375 123.205 122.820 0.017 0.000 2.709 45 A HA 0.441 4.761 4.320 0.001 0.000 0.332 45 A C -2.872 174.673 177.584 -0.065 0.000 1.241 45 A CA -2.499 49.528 52.037 -0.017 0.000 0.782 45 A CB 0.149 19.138 19.000 -0.018 0.000 1.109 45 A HN -0.034 8.116 8.150 0.000 0.000 0.472 46 P HA 0.091 4.490 4.420 -0.094 -0.036 0.274 46 P C 0.338 177.600 177.300 -0.062 0.000 1.231 46 P CA 0.254 63.314 63.100 -0.067 0.000 0.790 46 P CB 0.744 32.415 31.700 -0.047 0.000 0.951 47 G N -0.790 107.966 108.800 -0.073 0.000 2.143 47 G HA2 -0.288 3.640 3.960 -0.053 0.000 0.249 47 G HA3 -0.288 3.648 3.960 -0.040 0.000 0.249 47 G C -0.897 173.976 174.900 -0.045 0.000 0.981 47 G CA 0.114 45.182 45.100 -0.053 0.000 0.665 47 G HN 0.328 8.563 8.290 -0.092 0.000 0.528 48 K N -0.664 119.691 120.400 -0.076 0.000 2.375 48 K HA 0.559 5.065 4.320 -0.001 -0.187 0.249 48 K C -1.500 175.027 176.600 -0.122 0.000 0.942 48 K CA -1.154 55.096 56.287 -0.063 0.000 0.806 48 K CB 3.870 36.326 32.500 -0.073 0.000 1.227 48 K HN -0.683 7.468 8.250 -0.115 0.030 0.430 49 S N -0.164 115.490 115.700 -0.076 0.000 2.709 49 S HA 0.371 4.702 4.470 -0.231 0.000 0.302 49 S C -1.569 172.874 174.600 -0.261 0.000 1.127 49 S CA -1.389 56.683 58.200 -0.213 0.000 0.905 49 S CB 3.314 66.319 63.200 -0.325 0.000 1.151 49 S HN -0.005 8.341 8.310 0.059 0.000 0.510 50 I N 0.314 120.715 120.570 -0.283 0.000 2.474 50 I HA 0.612 4.903 4.170 -0.179 -0.229 0.287 50 I C 0.400 176.308 176.117 -0.349 0.000 1.048 50 I CA -1.939 59.214 61.300 -0.244 0.000 1.383 50 I CB -0.742 37.147 38.000 -0.186 0.000 1.412 50 I HN -0.308 7.994 8.210 -0.168 -0.194 0.531 51 G N 2.794 111.528 108.800 -0.110 0.000 2.547 51 G HA2 0.317 4.322 3.960 0.076 0.000 0.291 51 G HA3 0.317 4.372 3.960 0.157 0.000 0.291 51 G C -1.516 173.513 174.900 0.215 0.000 1.471 51 G CA 0.206 45.353 45.100 0.078 0.000 0.798 51 G HN 0.531 8.811 8.290 -0.016 0.000 0.504 52 G N -0.613 108.363 108.800 0.294 0.000 2.157 52 G HA2 -0.554 3.631 3.960 0.375 0.000 0.248 52 G HA3 -0.554 3.559 3.960 0.256 0.000 0.248 52 G C -1.475 173.539 174.900 0.190 0.000 0.979 52 G CA 0.258 45.527 45.100 0.281 0.000 0.650 52 G HN -0.080 8.421 8.290 0.352 0.000 0.529 53 D N -0.881 119.618 120.400 0.164 0.000 2.277 53 D HA 0.190 4.903 4.640 0.122 0.000 0.250 53 D C -0.975 175.403 176.300 0.130 0.000 1.032 53 D CA -0.503 53.576 54.000 0.132 0.000 0.947 53 D CB 1.798 42.672 40.800 0.124 0.000 1.159 53 D HN -0.834 7.593 8.370 0.172 0.046 0.460 54 V N -0.831 119.149 119.914 0.109 0.000 2.649 54 V HA -0.142 4.037 4.120 0.099 0.000 0.292 54 V C -0.474 175.700 176.094 0.132 0.000 1.055 54 V CA 1.056 63.418 62.300 0.103 0.000 1.023 54 V CB 0.433 32.298 31.823 0.070 0.000 0.992 54 V HN 0.274 8.523 8.190 0.098 0.000 0.480 55 F N 7.203 127.142 119.950 -0.019 0.000 2.602 55 F HA 0.201 4.688 4.527 -0.066 0.000 0.284 55 F C 0.349 176.098 175.800 -0.086 0.000 1.111 55 F CA 0.336 58.295 58.000 -0.069 0.000 1.405 55 F CB 3.393 42.334 39.000 -0.099 0.000 1.121 55 F HN -0.108 8.344 8.300 0.252 0.000 0.603 56 S N -3.602 112.171 115.700 0.122 0.000 1.764 56 S HA -0.474 4.039 4.470 0.072 0.000 0.248 56 S C -1.062 173.565 174.600 0.045 0.000 0.823 56 S CA 2.764 60.973 58.200 0.015 0.000 1.642 56 S CB -0.803 62.318 63.200 -0.132 0.000 1.142 56 S HN -0.435 8.024 8.310 0.249 0.000 0.495 57 N N 0.799 119.384 118.700 -0.192 0.000 4.004 57 N HA -0.316 4.227 4.740 -0.329 0.000 0.308 57 N C -0.792 174.625 175.510 -0.154 0.000 2.168 57 N CA 0.867 53.804 53.050 -0.188 0.000 2.861 57 N CB 0.302 38.659 38.487 -0.216 0.000 0.389 57 N HN 0.084 8.011 8.380 -0.639 0.068 0.708 58 R N 6.223 126.614 120.500 -0.181 0.000 2.721 58 R HA 0.044 4.329 4.340 -0.092 0.000 0.296 58 R C -1.036 175.203 176.300 -0.100 0.000 1.174 58 R CA -0.189 55.839 56.100 -0.119 0.000 1.129 58 R CB 0.153 30.382 30.300 -0.118 0.000 1.316 58 R HN 0.287 8.418 8.270 -0.231 0.000 0.571 59 E N -3.700 116.431 120.200 -0.116 0.000 2.937 59 E HA -0.277 3.997 4.350 -0.127 0.000 0.152 59 E C -1.553 174.988 176.600 -0.099 0.000 1.769 59 E CA 0.939 57.279 56.400 -0.099 0.000 0.688 59 E CB -2.697 26.974 29.700 -0.049 0.000 1.091 59 E HN -0.090 8.227 8.360 -0.145 -0.045 0.362 60 G N -0.349 108.371 108.800 -0.132 0.000 4.105 60 G HA2 0.200 4.115 3.960 -0.075 0.000 0.172 60 G HA3 0.200 4.111 3.960 -0.082 0.000 0.172 60 G C -0.441 174.391 174.900 -0.114 0.000 1.315 60 G CA 0.706 45.747 45.100 -0.099 0.000 0.994 60 G HN -0.275 8.017 8.290 -0.191 -0.117 0.441 61 R N -0.188 120.235 120.500 -0.128 0.000 2.100 61 R HA 0.000 4.324 4.340 -0.027 0.000 0.220 61 R C 0.221 176.324 176.300 -0.328 0.000 1.091 61 R CA 1.233 57.284 56.100 -0.082 0.000 0.986 61 R CB 0.875 31.264 30.300 0.149 0.000 0.888 61 R HN 0.058 8.248 8.270 -0.134 0.000 0.444 62 L N -1.752 119.106 121.223 -0.607 0.000 2.330 62 L HA 0.438 4.253 4.340 -0.875 0.000 0.271 62 L C -2.563 173.997 176.870 -0.517 0.000 1.013 62 L CA -3.192 51.094 54.840 -0.924 0.000 0.816 62 L CB 0.701 41.639 42.059 -1.869 0.000 1.287 62 L HN -0.819 7.083 8.230 -0.547 0.000 0.435 63 P HA 0.163 4.547 4.420 -0.059 0.000 0.274 63 P C -1.926 175.456 177.300 0.137 0.000 1.231 63 P CA -0.265 62.820 63.100 -0.024 0.000 0.790 63 P CB 1.069 32.803 31.700 0.056 0.000 0.951 64 S N -1.014 114.747 115.700 0.101 0.000 2.563 64 S HA 0.191 4.796 4.470 0.226 0.000 0.279 64 S C -2.186 172.457 174.600 0.072 0.000 1.155 64 S CA -0.604 57.683 58.200 0.145 0.000 0.928 64 S CB 0.464 63.746 63.200 0.137 0.000 1.107 64 S HN 0.064 8.403 8.310 0.049 0.000 0.462 65 A N 5.944 128.801 122.820 0.062 0.000 2.547 65 A HA 0.208 4.544 4.320 0.027 0.000 0.297 65 A C -0.630 176.965 177.584 0.019 0.000 1.056 65 A CA 0.222 52.278 52.037 0.032 0.000 0.688 65 A CB 2.206 21.222 19.000 0.027 0.000 1.282 65 A HN -0.137 8.055 8.150 0.070 0.000 0.400 66 S N 0.478 116.185 115.700 0.012 0.000 1.476 66 S HA -0.269 4.203 4.470 0.003 0.000 0.242 66 S C -0.385 174.218 174.600 0.004 0.000 0.711 66 S CA 2.131 60.334 58.200 0.004 0.000 1.268 66 S CB -0.201 62.996 63.200 -0.004 0.000 1.523 66 S HN 0.603 8.920 8.310 0.012 0.000 0.510 67 G N 0.343 109.147 108.800 0.007 0.000 3.813 67 G HA2 -0.139 3.836 3.960 0.025 0.000 0.234 67 G HA3 -0.139 3.822 3.960 0.002 0.000 0.234 67 G C -2.519 172.383 174.900 0.004 0.000 3.831 67 G CA -0.275 44.831 45.100 0.011 0.000 0.585 67 G HN -0.214 8.014 8.290 0.007 0.066 0.267 68 R N 0.897 121.413 120.500 0.027 0.000 2.401 68 R HA -0.016 4.256 4.340 -0.113 0.000 0.299 68 R C -1.136 175.177 176.300 0.022 0.000 1.064 68 R CA 0.499 56.581 56.100 -0.031 0.000 1.000 68 R CB 0.798 31.100 30.300 0.003 0.000 0.973 68 R HN -0.404 7.901 8.270 0.060 0.000 0.438 69 T N 7.853 122.318 114.554 -0.148 0.000 2.943 69 T HA 0.176 4.627 4.350 0.169 0.000 0.284 69 T C -1.537 173.000 174.700 -0.272 0.000 1.015 69 T CA -0.506 61.563 62.100 -0.051 0.000 1.042 69 T CB 1.648 70.476 68.868 -0.066 0.000 1.055 69 T HN -0.094 7.999 8.240 -0.246 0.000 0.500 70 W N -0.463 120.774 121.300 -0.106 0.000 3.032 70 W HA 0.324 4.945 4.660 -0.265 -0.120 0.335 70 W C -1.051 175.359 176.519 -0.180 0.000 1.154 70 W CA -0.582 56.658 57.345 -0.176 0.000 1.204 70 W CB 3.738 33.127 29.460 -0.119 0.000 1.416 70 W HN 0.205 8.519 8.180 0.223 0.000 0.521 71 R N -0.001 120.355 120.500 -0.240 0.000 2.725 71 R HA 0.411 4.831 4.340 -0.000 -0.080 0.277 71 R C -2.222 173.819 176.300 -0.430 0.000 0.987 71 R CA -0.855 55.068 56.100 -0.295 0.000 0.901 71 R CB 4.935 35.021 30.300 -0.356 0.000 1.207 71 R HN 0.900 8.862 8.270 -0.512 0.000 0.463 72 E N 0.288 120.475 120.200 -0.021 0.000 2.264 72 E HA 0.806 5.321 4.350 0.085 -0.114 0.260 72 E C -1.887 174.876 176.600 0.272 0.000 0.961 72 E CA -2.116 54.379 56.400 0.160 0.000 0.834 72 E CB 3.906 33.829 29.700 0.373 0.000 1.230 72 E HN 0.662 9.077 8.360 0.092 0.000 0.412 73 A N -2.585 120.439 122.820 0.340 0.000 2.604 73 A HA 0.307 4.730 4.320 0.171 0.000 0.295 73 A C -2.389 175.296 177.584 0.169 0.000 1.067 73 A CA -0.615 51.590 52.037 0.281 0.000 0.683 73 A CB 3.461 22.768 19.000 0.512 0.000 1.281 73 A HN 0.334 8.705 8.150 0.368 0.000 0.407 74 D N 0.429 120.771 120.400 -0.096 0.000 2.362 74 D HA 0.143 4.770 4.640 -0.022 0.000 0.242 74 D C -0.969 175.311 176.300 -0.033 0.000 1.132 74 D CA 0.498 54.429 54.000 -0.114 0.000 0.907 74 D CB 1.205 41.869 40.800 -0.226 0.000 1.195 74 D HN -0.119 8.046 8.370 -0.342 0.000 0.429 75 I N -0.675 119.864 120.570 -0.051 0.000 2.436 75 I HA 0.187 4.324 4.170 -0.055 0.000 0.289 75 I C -0.902 175.133 176.117 -0.137 0.000 1.010 75 I CA -2.496 58.703 61.300 -0.169 0.000 1.098 75 I CB 1.674 39.332 38.000 -0.570 0.000 1.266 75 I HN -0.082 8.100 8.210 -0.047 0.000 0.434 76 N N 4.367 123.019 118.700 -0.080 0.000 2.537 76 N HA -0.436 4.298 4.740 -0.010 0.000 0.286 76 N C -2.136 173.428 175.510 0.090 0.000 1.245 76 N CA 1.463 54.501 53.050 -0.020 0.000 0.704 76 N CB -0.903 37.553 38.487 -0.052 0.000 0.910 76 N HN 0.074 8.423 8.380 -0.051 0.000 0.542 77 Y N 2.244 122.494 120.300 -0.083 0.000 2.325 77 Y HA 0.142 4.652 4.550 -0.066 0.000 0.336 77 Y C -2.494 173.354 175.900 -0.087 0.000 1.130 77 Y CA -0.533 57.515 58.100 -0.087 0.000 1.264 77 Y CB 0.664 39.052 38.460 -0.120 0.000 1.128 77 Y HN 0.162 8.488 8.280 0.076 0.000 0.469 78 V N 4.467 124.212 119.914 -0.282 0.000 2.721 78 V HA 0.107 3.946 4.120 -0.469 0.000 0.236 78 V C -0.846 174.995 176.094 -0.422 0.000 1.116 78 V CA 0.197 62.274 62.300 -0.372 0.000 1.148 78 V CB 1.263 32.978 31.823 -0.180 0.000 0.886 78 V HN -0.103 8.022 8.190 -0.108 0.000 0.490 79 S N -4.060 111.506 115.700 -0.224 0.000 2.588 79 S HA 0.336 4.691 4.470 -0.192 0.000 0.275 79 S C -0.197 174.358 174.600 -0.075 0.000 1.130 79 S CA -1.259 56.849 58.200 -0.153 0.000 0.855 79 S CB 2.628 65.754 63.200 -0.123 0.000 1.116 79 S HN -0.419 7.811 8.310 -0.134 0.000 0.472 80 G N -0.040 108.694 108.800 -0.110 0.000 2.341 80 G HA2 -0.223 3.470 3.960 -0.444 0.000 0.196 80 G HA3 -0.223 3.626 3.960 -0.185 0.000 0.196 80 G C -2.054 172.726 174.900 -0.200 0.000 1.231 80 G CA -0.555 44.392 45.100 -0.256 0.000 1.155 80 G HN -0.101 8.121 8.290 -0.113 0.000 0.529 81 F N 0.278 120.293 119.950 0.108 0.000 2.368 81 F HA 0.072 4.655 4.527 0.093 0.000 0.308 81 F C 0.094 175.929 175.800 0.059 0.000 1.198 81 F CA -0.732 57.315 58.000 0.078 0.000 1.130 81 F CB 1.043 40.049 39.000 0.010 0.000 1.300 81 F HN -0.196 7.941 8.300 -0.271 0.000 0.537 82 R N -0.423 120.162 120.500 0.143 0.000 2.784 82 R HA -0.202 3.919 4.340 -0.366 0.000 0.266 82 R C -0.416 175.568 176.300 -0.527 0.000 1.044 82 R CA 0.189 56.137 56.100 -0.253 0.000 1.151 82 R CB 0.405 30.631 30.300 -0.122 0.000 1.037 82 R HN 0.091 8.486 8.270 0.207 0.000 0.478 83 N N -0.220 117.839 118.700 -1.069 0.000 2.395 83 N HA -0.254 4.137 4.740 -0.581 0.000 0.246 83 N C -1.138 174.141 175.510 -0.386 0.000 1.246 83 N CA 0.940 53.569 53.050 -0.702 0.000 0.879 83 N CB -0.077 38.035 38.487 -0.624 0.000 1.098 83 N HN 0.107 7.559 8.380 -1.547 0.000 0.444 84 A N -1.401 121.269 122.820 -0.251 0.000 1.633 84 A HA 0.162 4.243 4.320 -0.398 0.000 0.212 84 A C -1.758 175.756 177.584 -0.116 0.000 1.823 84 A CA 0.337 52.225 52.037 -0.248 0.000 1.343 84 A CB 1.715 20.590 19.000 -0.209 0.000 1.309 84 A HN 0.419 8.464 8.150 -0.176 0.000 0.404 85 D N 2.060 122.447 120.400 -0.021 0.000 2.472 85 D HA -0.170 4.677 4.640 0.156 -0.114 0.248 85 D C -0.736 175.619 176.300 0.091 0.000 1.174 85 D CA 2.179 56.242 54.000 0.106 0.000 0.883 85 D CB -0.068 40.822 40.800 0.150 0.000 1.149 85 D HN -0.162 8.196 8.370 -0.021 0.000 0.488 86 R N 2.109 122.748 120.500 0.232 0.000 2.734 86 R HA 0.499 4.942 4.340 0.173 0.000 0.271 86 R C -2.682 173.894 176.300 0.461 0.000 1.021 86 R CA -0.705 55.554 56.100 0.264 0.000 0.893 86 R CB 5.463 35.903 30.300 0.232 0.000 1.244 86 R HN 0.474 8.958 8.270 0.356 0.000 0.464 87 L N 0.200 121.695 121.223 0.453 0.000 2.464 87 L HA 0.621 5.403 4.340 0.551 -0.111 0.266 87 L C -2.936 174.218 176.870 0.472 0.000 0.965 87 L CA -0.589 54.554 54.840 0.506 0.000 0.833 87 L CB 4.365 46.718 42.059 0.489 0.000 1.296 87 L HN 0.573 9.040 8.230 0.394 0.000 0.405 88 V N 4.641 124.804 119.914 0.415 0.000 2.540 88 V HA 0.684 5.018 4.120 0.127 -0.139 0.302 88 V C -1.417 174.882 176.094 0.342 0.000 1.035 88 V CA -2.580 59.827 62.300 0.178 0.000 0.873 88 V CB 1.977 33.619 31.823 -0.300 0.000 0.992 88 V HN 0.901 9.366 8.190 0.458 0.000 0.428 89 Y N 2.349 122.799 120.300 0.251 0.000 2.512 89 Y HA 0.792 5.653 4.550 0.233 -0.171 0.348 89 Y C -1.788 174.016 175.900 -0.159 0.000 0.990 89 Y CA -3.392 54.809 58.100 0.169 0.000 1.033 89 Y CB 2.862 41.469 38.460 0.246 0.000 1.259 89 Y HN 0.846 8.850 8.280 -0.460 0.000 0.461 90 S N 0.371 115.756 115.700 -0.525 0.000 2.681 90 S HA 0.440 4.174 4.470 -1.402 -0.105 0.270 90 S C 1.415 175.524 174.600 -0.818 0.000 1.209 90 S CA -1.662 55.827 58.200 -1.185 0.000 0.988 90 S CB 2.138 64.311 63.200 -1.712 0.000 1.006 90 S HN -0.195 7.926 8.310 -0.315 0.000 0.558 91 S N 1.098 116.283 115.700 -0.859 0.000 2.370 91 S HA -0.271 3.624 4.470 -0.958 0.000 0.226 91 S C 0.490 174.326 174.600 -1.273 0.000 1.033 91 S CA 3.796 61.456 58.200 -0.900 0.000 1.011 91 S CB -0.068 62.807 63.200 -0.541 0.000 0.852 91 S HN 0.232 8.030 8.310 -0.854 0.000 0.457 92 D N -4.926 114.979 120.400 -0.826 0.000 2.325 92 D HA 0.010 4.283 4.640 -0.613 0.000 0.225 92 D C -1.188 174.945 176.300 -0.278 0.000 1.096 92 D CA -0.744 52.924 54.000 -0.554 0.000 0.844 92 D CB -1.099 39.546 40.800 -0.258 0.000 0.925 92 D HN -0.169 7.787 8.370 -0.680 0.005 0.513 93 W N -5.918 115.319 121.300 -0.104 0.000 4.658 93 W HA -0.527 4.206 4.660 0.005 -0.069 0.409 93 W C -1.427 175.061 176.519 -0.051 0.000 1.600 93 W CA 0.366 57.683 57.345 -0.047 0.000 0.847 93 W CB -3.327 26.108 29.460 -0.041 0.000 2.805 93 W HN -0.522 7.031 8.180 -0.686 0.215 1.254 94 L N -0.323 120.923 121.223 0.038 0.000 2.287 94 L HA 0.322 4.716 4.340 0.090 0.000 0.287 94 L C -0.562 176.436 176.870 0.213 0.000 1.022 94 L CA -0.888 54.011 54.840 0.098 0.000 0.814 94 L CB 1.849 43.989 42.059 0.135 0.000 1.217 94 L HN 0.357 8.483 8.230 -0.174 0.000 0.420 95 I N 2.196 122.832 120.570 0.110 0.000 2.404 95 I HA 0.205 4.738 4.170 0.393 -0.126 0.293 95 I C -1.017 175.088 176.117 -0.019 0.000 0.992 95 I CA -0.778 60.640 61.300 0.197 0.000 1.149 95 I CB 1.583 39.684 38.000 0.169 0.000 1.315 95 I HN 0.082 8.271 8.210 -0.035 0.000 0.446 96 Y N 6.032 126.474 120.300 0.236 0.000 2.492 96 Y HA 0.503 5.324 4.550 0.197 -0.153 0.346 96 Y C -1.721 174.377 175.900 0.331 0.000 0.997 96 Y CA -1.418 56.816 58.100 0.222 0.000 1.025 96 Y CB 4.256 42.763 38.460 0.078 0.000 1.263 96 Y HN 0.987 9.590 8.280 0.538 0.000 0.454 97 K N 0.895 121.552 120.400 0.429 0.000 2.185 97 K HA 0.595 5.209 4.320 0.489 0.000 0.240 97 K C -1.005 175.789 176.600 0.325 0.000 0.983 97 K CA -1.739 54.767 56.287 0.364 0.000 0.873 97 K CB 2.726 35.286 32.500 0.100 0.000 1.118 97 K HN 0.856 9.304 8.250 0.329 0.000 0.441 98 T N -1.937 112.770 114.554 0.255 0.000 2.889 98 T HA 0.379 4.716 4.350 -0.022 0.000 0.315 98 T C -0.996 173.772 174.700 0.114 0.000 1.291 98 T CA -1.598 60.543 62.100 0.068 0.000 1.028 98 T CB 2.094 70.914 68.868 -0.081 0.000 1.235 98 T HN 0.520 9.009 8.240 0.416 0.000 0.491 99 T N 0.746 115.311 114.554 0.018 0.000 3.040 99 T HA 0.271 4.731 4.350 0.185 0.000 0.266 99 T C -0.802 173.903 174.700 0.009 0.000 1.005 99 T CA -0.540 61.605 62.100 0.075 0.000 0.906 99 T CB 0.645 69.546 68.868 0.055 0.000 1.082 99 T HN 0.614 8.826 8.240 -0.047 0.000 0.531 100 D N -0.513 119.856 120.400 -0.053 0.000 2.479 100 D HA 0.070 4.692 4.640 -0.031 0.000 0.218 100 D C -0.211 176.047 176.300 -0.071 0.000 1.177 100 D CA -0.588 53.375 54.000 -0.062 0.000 0.830 100 D CB 0.706 41.455 40.800 -0.085 0.000 1.014 100 D HN -0.354 7.911 8.370 -0.092 0.049 0.503 101 H N 0.091 118.985 119.070 -0.293 0.000 2.841 101 H HA -0.438 3.586 4.556 -0.886 0.000 0.334 101 H C -1.658 173.456 175.328 -0.357 0.000 1.119 101 H CA 1.154 56.888 56.048 -0.524 0.000 1.109 101 H CB -2.550 26.994 29.762 -0.363 0.000 1.614 101 H HN -0.392 7.757 8.280 -0.121 0.058 0.397 102 Y N -4.693 115.384 120.300 -0.370 0.000 3.389 102 Y HA -0.476 3.512 4.550 -0.937 0.000 0.213 102 Y C -1.174 174.505 175.900 -0.369 0.000 1.272 102 Y CA 0.352 58.167 58.100 -0.474 0.000 1.444 102 Y CB -3.453 34.852 38.460 -0.259 0.000 1.445 102 Y HN -0.462 7.590 8.280 -0.380 0.000 0.583 103 A N -2.189 120.491 122.820 -0.235 0.000 1.944 103 A HA 0.096 4.359 4.320 -0.094 0.000 0.209 103 A C -0.855 176.633 177.584 -0.161 0.000 1.328 103 A CA 1.025 52.973 52.037 -0.148 0.000 0.693 103 A CB 2.149 21.085 19.000 -0.106 0.000 0.994 103 A HN 0.234 8.518 8.150 -0.282 -0.303 0.485 104 T N -3.245 111.167 114.554 -0.237 0.000 2.893 104 T HA 0.297 4.611 4.350 -0.059 0.000 0.293 104 T C -1.069 173.472 174.700 -0.265 0.000 1.027 104 T CA -1.679 60.329 62.100 -0.154 0.000 0.988 104 T CB 2.521 71.356 68.868 -0.055 0.000 1.043 104 T HN -0.404 8.177 8.240 -0.264 -0.500 0.461 105 F N 2.211 122.195 119.950 0.056 0.000 2.541 105 F HA 0.813 5.567 4.527 0.127 -0.151 0.331 105 F C 0.209 176.105 175.800 0.160 0.000 1.057 105 F CA -1.598 56.471 58.000 0.116 0.000 0.975 105 F CB 3.722 42.760 39.000 0.063 0.000 1.246 105 F HN 0.275 8.726 8.300 0.252 0.000 0.484 106 T N 2.534 117.341 114.554 0.421 0.000 2.971 106 T HA 0.303 4.828 4.350 0.292 0.000 0.304 106 T C -1.881 172.935 174.700 0.193 0.000 1.038 106 T CA -0.883 61.379 62.100 0.271 0.000 1.007 106 T CB 2.100 71.031 68.868 0.105 0.000 1.055 106 T HN 0.292 8.807 8.240 0.458 0.000 0.451 107 R N 4.903 125.403 120.500 -0.001 0.000 2.543 107 R HA 0.065 4.010 4.340 -0.934 -0.166 0.277 107 R C -0.335 175.846 176.300 -0.199 0.000 1.074 107 R CA 0.837 56.661 56.100 -0.460 0.000 1.076 107 R CB 0.318 30.311 30.300 -0.512 0.000 0.993 107 R HN 0.267 8.593 8.270 0.095 0.000 0.459 108 I N 0.200 120.654 120.570 -0.193 0.000 3.971 108 I HA 0.240 4.375 4.170 -0.059 0.000 0.303 108 I C -0.533 175.542 176.117 -0.071 0.000 1.233 108 I CA -0.941 60.314 61.300 -0.074 0.000 1.346 108 I CB 2.416 40.418 38.000 0.002 0.000 1.273 108 I HN 0.374 8.419 8.210 -0.275 0.000 0.448 109 R N 0.000 120.444 120.500 -0.094 0.000 2.786 109 R HA 0.000 4.321 4.340 -0.032 0.000 0.208 109 R CA 0.000 56.060 56.100 -0.066 0.000 0.921 109 R CB 0.000 30.239 30.300 -0.102 0.000 0.687 109 R HN 0.000 8.201 8.270 -0.114 0.000 0.535