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 1jex_1_A DATA FIRST_RESID 4 DATA SEQUENCE VKYYTLEEIQ KHKDSKSTWV ILHHKVYDLT KFLEEHPGGE EVLREQAGGD DATA SEQUENCE ATENFEDVGH STDVRELSKT YIIGELHPDD RSKIA 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 4 V HA 0.000 4.006 4.120 -0.191 0.000 0.244 4 V C 0.000 175.810 176.094 -0.473 0.000 1.182 4 V CA 0.000 62.116 62.300 -0.307 0.000 1.235 4 V CB 0.000 31.631 31.823 -0.319 0.000 1.184 5 K N 3.516 123.686 120.400 -0.384 0.000 2.172 5 K HA 0.206 4.285 4.320 -0.402 0.000 0.276 5 K C -1.177 174.762 176.600 -1.101 0.000 1.013 5 K CA -0.795 55.213 56.287 -0.465 0.000 0.913 5 K CB 0.903 33.414 32.500 0.019 0.000 1.055 5 K HN 0.231 8.390 8.250 -0.153 0.000 0.461 6 Y N 3.649 123.629 120.300 -0.533 0.000 2.627 6 Y HA 0.081 4.431 4.550 -0.657 -0.194 0.347 6 Y C -0.365 175.406 175.900 -0.215 0.000 1.099 6 Y CA -2.069 55.765 58.100 -0.444 0.000 1.408 6 Y CB -0.752 37.636 38.460 -0.120 0.000 1.247 6 Y HN 0.273 8.393 8.280 -0.266 0.000 0.506 7 Y N 2.115 122.609 120.300 0.324 0.000 2.331 7 Y HA 0.256 4.947 4.550 0.234 0.000 0.338 7 Y C -0.009 176.050 175.900 0.266 0.000 0.992 7 Y CA -2.850 55.409 58.100 0.265 0.000 1.121 7 Y CB 0.968 39.581 38.460 0.255 0.000 1.184 7 Y HN -0.549 6.996 8.280 -1.224 0.000 0.469 8 T N 0.919 115.668 114.554 0.324 0.000 2.868 8 T HA 0.028 4.545 4.350 0.279 0.000 0.292 8 T C 1.223 176.063 174.700 0.233 0.000 1.028 8 T CA -2.058 60.182 62.100 0.234 0.000 1.059 8 T CB 1.404 70.314 68.868 0.070 0.000 0.991 8 T HN 0.379 8.764 8.240 0.242 0.000 0.531 9 L N 2.122 123.458 121.223 0.189 0.000 2.171 9 L HA -0.400 4.057 4.340 0.195 0.000 0.216 9 L C 1.965 178.905 176.870 0.117 0.000 1.084 9 L CA 3.767 58.701 54.840 0.156 0.000 0.771 9 L CB -0.773 41.353 42.059 0.112 0.000 0.890 9 L HN 0.650 8.984 8.230 0.173 0.000 0.437 10 E N -2.117 118.140 120.200 0.096 0.000 2.284 10 E HA -0.400 3.972 4.350 0.037 0.000 0.200 10 E C 1.422 178.061 176.600 0.066 0.000 1.008 10 E CA 2.910 59.346 56.400 0.061 0.000 0.829 10 E CB -0.271 29.457 29.700 0.047 0.000 0.744 10 E HN 0.345 8.743 8.360 0.094 0.018 0.491 11 E N -3.610 116.672 120.200 0.137 0.000 2.094 11 E HA 0.016 4.409 4.350 0.072 0.000 0.193 11 E C 2.213 178.910 176.600 0.161 0.000 0.950 11 E CA 1.025 57.522 56.400 0.162 0.000 0.842 11 E CB 0.217 30.097 29.700 0.300 0.000 0.816 11 E HN 0.386 8.678 8.360 0.189 0.180 0.465 12 I N 2.151 122.863 120.570 0.235 0.000 2.236 12 I HA -0.503 3.631 4.170 -0.060 0.000 0.249 12 I C 2.651 178.745 176.117 -0.038 0.000 1.102 12 I CA 4.204 65.582 61.300 0.131 0.000 1.365 12 I CB -0.394 37.781 38.000 0.290 0.000 1.051 12 I HN -0.614 7.777 8.210 0.301 0.000 0.420 13 Q N -0.835 118.962 119.800 -0.005 0.000 2.181 13 Q HA -0.338 3.978 4.340 -0.040 0.000 0.205 13 Q C 2.214 178.125 176.000 -0.147 0.000 0.980 13 Q CA 2.412 58.183 55.803 -0.053 0.000 0.862 13 Q CB -0.778 27.947 28.738 -0.021 0.000 0.905 13 Q HN 0.691 8.865 8.270 0.050 0.126 0.429 14 K N -3.556 116.708 120.400 -0.227 0.000 2.504 14 K HA -0.156 4.008 4.320 -0.260 0.000 0.195 14 K C 0.543 176.775 176.600 -0.614 0.000 1.036 14 K CA 0.689 56.750 56.287 -0.378 0.000 0.984 14 K CB 0.087 32.353 32.500 -0.390 0.000 0.788 14 K HN 0.200 8.198 8.250 -0.170 0.150 0.488 15 H N -2.274 116.506 119.070 -0.483 0.000 2.539 15 H HA 0.225 4.461 4.556 -0.563 -0.018 0.293 15 H C -2.058 172.985 175.328 -0.475 0.000 1.156 15 H CA -0.892 54.724 56.048 -0.720 0.000 1.012 15 H CB -0.532 28.193 29.762 -1.729 0.000 1.600 15 H HN 0.079 7.904 8.280 -0.365 0.236 0.538 16 K N 1.912 122.180 120.400 -0.221 0.000 3.129 16 K HA 0.233 4.566 4.320 -0.110 -0.078 0.224 16 K C -1.476 175.064 176.600 -0.101 0.000 1.249 16 K CA -0.881 55.330 56.287 -0.127 0.000 1.177 16 K CB -0.519 31.927 32.500 -0.090 0.000 1.393 16 K HN -0.298 7.741 8.250 -0.236 0.069 0.459 17 D N -0.696 119.642 120.400 -0.104 0.000 2.596 17 D HA 0.174 4.781 4.640 -0.054 0.000 0.262 17 D C -1.425 174.849 176.300 -0.043 0.000 1.210 17 D CA -0.791 53.167 54.000 -0.069 0.000 0.873 17 D CB 2.672 43.424 40.800 -0.080 0.000 1.408 17 D HN -0.003 8.121 8.370 -0.131 0.167 0.441 18 S N -0.423 115.261 115.700 -0.027 0.000 2.353 18 S HA -0.342 4.124 4.470 -0.006 0.000 0.222 18 S C 1.449 176.051 174.600 0.003 0.000 1.035 18 S CA 3.623 61.817 58.200 -0.011 0.000 1.025 18 S CB 0.350 63.542 63.200 -0.012 0.000 0.902 18 S HN 0.216 8.509 8.310 -0.029 0.000 0.440 19 K N -0.935 119.464 120.400 -0.002 0.000 2.089 19 K HA -0.251 4.085 4.320 0.026 0.000 0.210 19 K C -0.429 176.202 176.600 0.050 0.000 1.048 19 K CA 1.982 58.280 56.287 0.018 0.000 0.926 19 K CB -0.147 32.354 32.500 0.003 0.000 0.714 19 K HN 0.289 8.530 8.250 -0.015 0.000 0.448 20 S N -3.740 111.970 115.700 0.016 0.000 2.779 20 S HA 0.112 4.676 4.470 0.156 0.000 0.293 20 S C -2.135 172.396 174.600 -0.114 0.000 1.150 20 S CA -0.347 57.870 58.200 0.028 0.000 1.057 20 S CB 0.864 64.111 63.200 0.078 0.000 1.021 20 S HN -0.597 7.603 8.310 -0.030 0.092 0.485 21 T N 10.747 125.295 114.554 -0.011 0.000 3.031 21 T HA 0.816 5.361 4.350 -0.133 -0.274 0.305 21 T C -1.659 173.213 174.700 0.287 0.000 0.985 21 T CA -0.257 61.846 62.100 0.005 0.000 1.008 21 T CB 2.284 71.177 68.868 0.041 0.000 1.005 21 T HN 0.316 8.663 8.240 0.178 0.000 0.444 22 W N 5.193 126.520 121.300 0.047 0.000 3.075 22 W HA 0.885 5.745 4.660 0.051 -0.169 0.334 22 W C -1.632 174.919 176.519 0.054 0.000 1.288 22 W CA -3.357 54.011 57.345 0.040 0.000 1.095 22 W CB 3.139 32.593 29.460 -0.010 0.000 1.564 22 W HN -0.131 8.049 8.180 -0.001 0.000 0.629 23 V N -5.711 114.394 119.914 0.318 0.000 2.735 23 V HA 0.348 4.563 4.120 0.159 0.000 0.276 23 V C -1.171 175.002 176.094 0.131 0.000 1.083 23 V CA -1.319 61.084 62.300 0.171 0.000 0.923 23 V CB 1.059 32.944 31.823 0.104 0.000 1.053 23 V HN -0.011 8.393 8.190 0.358 0.000 0.471 24 I N 8.713 129.367 120.570 0.140 0.000 2.664 24 I HA -0.063 4.207 4.170 0.167 0.000 0.284 24 I C -2.199 173.915 176.117 -0.006 0.000 1.154 24 I CA 0.596 61.968 61.300 0.119 0.000 1.402 24 I CB -0.198 37.892 38.000 0.150 0.000 1.395 24 I HN 0.007 8.311 8.210 0.155 0.000 0.545 25 L N 5.133 126.315 121.223 -0.067 0.000 2.439 25 L HA 0.551 4.695 4.340 -0.326 0.000 0.270 25 L C -0.653 176.109 176.870 -0.179 0.000 0.972 25 L CA -0.374 54.273 54.840 -0.322 0.000 0.836 25 L CB 2.545 44.208 42.059 -0.659 0.000 1.255 25 L HN 0.568 8.695 8.230 0.049 0.133 0.404 26 H N 2.932 121.985 119.070 -0.028 0.000 2.839 26 H HA -0.248 4.332 4.556 0.039 0.000 0.298 26 H C -1.005 174.403 175.328 0.134 0.000 1.224 26 H CA 1.133 57.199 56.048 0.030 0.000 1.144 26 H CB -2.093 27.657 29.762 -0.020 0.000 1.372 26 H HN 0.674 8.753 8.280 -0.334 0.000 0.408 27 H N -7.185 111.946 119.070 0.102 0.000 3.395 27 H HA -0.367 4.238 4.556 0.081 0.000 0.222 27 H C -2.057 173.345 175.328 0.125 0.000 1.099 27 H CA 1.583 57.689 56.048 0.096 0.000 1.182 27 H CB -0.908 28.898 29.762 0.074 0.000 1.188 27 H HN 0.358 8.736 8.280 0.174 0.006 0.317 28 K N -2.121 118.309 120.400 0.050 0.000 2.425 28 K HA 0.283 4.519 4.320 -0.140 0.000 0.259 28 K C -1.156 175.591 176.600 0.243 0.000 0.978 28 K CA -1.483 54.833 56.287 0.048 0.000 0.883 28 K CB 1.956 34.536 32.500 0.133 0.000 1.110 28 K HN -0.405 7.704 8.250 0.144 0.228 0.436 29 V N 5.507 125.507 119.914 0.143 0.000 2.546 29 V HA -0.036 4.421 4.120 0.286 -0.165 0.284 29 V C -2.059 174.103 176.094 0.112 0.000 1.050 29 V CA -0.685 61.741 62.300 0.210 0.000 0.981 29 V CB 1.404 33.348 31.823 0.202 0.000 0.990 29 V HN 0.085 8.308 8.190 0.055 0.000 0.474 30 Y N 6.436 126.682 120.300 -0.089 0.000 2.393 30 Y HA 0.094 4.526 4.550 -0.198 0.000 0.341 30 Y C -2.311 173.505 175.900 -0.140 0.000 0.988 30 Y CA -1.140 56.880 58.100 -0.134 0.000 1.078 30 Y CB 3.078 41.494 38.460 -0.074 0.000 1.203 30 Y HN -0.358 8.169 8.280 0.411 0.000 0.453 31 D N 1.535 121.830 120.400 -0.175 0.000 2.518 31 D HA 0.215 4.889 4.640 0.056 0.000 0.230 31 D C 0.243 176.610 176.300 0.112 0.000 1.138 31 D CA -2.066 51.845 54.000 -0.148 0.000 0.964 31 D CB -0.930 39.588 40.800 -0.471 0.000 1.011 31 D HN 0.061 8.289 8.370 -0.236 0.000 0.517 32 L N 0.743 122.099 121.223 0.221 0.000 2.688 32 L HA 0.310 4.743 4.340 0.156 0.000 0.234 32 L C 0.493 177.460 176.870 0.162 0.000 1.192 32 L CA -0.243 54.750 54.840 0.255 0.000 0.984 32 L CB -1.697 40.623 42.059 0.435 0.000 1.232 32 L HN -0.381 8.015 8.230 0.277 0.000 0.465 33 T N 1.081 115.735 114.554 0.166 0.000 3.007 33 T HA -0.300 4.103 4.350 0.087 0.000 0.270 33 T C 0.674 175.395 174.700 0.036 0.000 1.107 33 T CA 3.758 65.930 62.100 0.120 0.000 1.118 33 T CB -0.153 68.838 68.868 0.206 0.000 0.889 33 T HN -0.002 8.576 8.240 0.234 -0.198 0.506 34 K N -0.490 119.903 120.400 -0.012 0.000 2.121 34 K HA -0.063 4.251 4.320 -0.010 0.000 0.203 34 K C 1.282 177.804 176.600 -0.131 0.000 1.041 34 K CA 1.789 58.038 56.287 -0.062 0.000 0.969 34 K CB 0.264 32.738 32.500 -0.043 0.000 0.799 34 K HN -0.467 7.734 8.250 -0.021 0.036 0.456 35 F N -1.305 118.347 119.950 -0.496 0.000 2.804 35 F HA 0.004 4.378 4.527 -0.254 0.000 0.303 35 F C 0.341 176.056 175.800 -0.142 0.000 1.154 35 F CA -0.194 57.569 58.000 -0.395 0.000 1.401 35 F CB -0.767 37.803 39.000 -0.717 0.000 1.106 35 F HN -0.175 7.910 8.300 -0.358 0.000 0.568 36 L N 0.496 121.482 121.223 -0.394 0.000 2.043 36 L HA -0.481 3.508 4.340 -0.549 0.022 0.212 36 L C 2.150 178.798 176.870 -0.370 0.000 1.075 36 L CA 3.613 58.217 54.840 -0.395 0.000 0.752 36 L CB -0.296 41.683 42.059 -0.134 0.000 0.891 36 L HN -0.175 7.835 8.230 -0.170 0.117 0.432 37 E N -2.510 117.540 120.200 -0.249 0.000 2.285 37 E HA -0.192 4.074 4.350 -0.140 0.000 0.194 37 E C 0.465 176.959 176.600 -0.177 0.000 0.997 37 E CA 1.996 58.299 56.400 -0.162 0.000 0.845 37 E CB 0.053 29.702 29.700 -0.085 0.000 0.782 37 E HN -0.673 7.569 8.360 -0.197 -0.000 0.491 38 E N -3.804 116.246 120.200 -0.250 0.000 2.502 38 E HA -0.079 4.250 4.350 -0.036 0.000 0.194 38 E C -0.620 175.876 176.600 -0.173 0.000 1.062 38 E CA 0.490 56.825 56.400 -0.108 0.000 0.867 38 E CB 0.237 30.011 29.700 0.124 0.000 0.888 38 E HN -0.220 7.762 8.360 -0.339 0.174 0.510 39 H N 1.618 120.292 119.070 -0.660 0.000 2.562 39 H HA 0.200 4.657 4.556 -0.164 0.000 0.314 39 H C -1.099 174.126 175.328 -0.172 0.000 1.079 39 H CA -2.343 53.408 56.048 -0.496 0.000 1.349 39 H CB 1.476 30.736 29.762 -0.837 0.000 1.432 39 H HN -0.756 6.992 8.280 -0.576 0.186 0.479 40 P HA 0.084 4.376 4.420 -0.213 0.000 0.242 40 P C -0.494 176.550 177.300 -0.428 0.000 1.197 40 P CA 0.005 62.908 63.100 -0.328 0.000 0.765 40 P CB 0.413 31.998 31.700 -0.191 0.000 0.936 41 G N -0.073 108.207 108.800 -0.868 0.000 2.605 41 G HA2 -0.144 3.661 3.960 -0.257 0.000 0.215 41 G HA3 -0.144 3.672 3.960 -0.239 0.000 0.215 41 G C -0.880 173.963 174.900 -0.095 0.000 1.279 41 G CA 0.116 44.981 45.100 -0.392 0.000 0.831 41 G HN -0.413 6.701 8.290 -1.831 0.077 0.560 42 G N -2.883 105.932 108.800 0.025 0.000 2.490 42 G HA2 -0.004 3.939 3.960 -0.029 0.000 0.308 42 G HA3 -0.004 3.969 3.960 0.021 0.000 0.308 42 G C -2.478 172.433 174.900 0.019 0.000 1.286 42 G CA 0.126 45.232 45.100 0.010 0.000 0.825 42 G HN -0.927 7.476 8.290 0.188 0.000 0.479 43 E N -2.929 117.272 120.200 0.001 0.000 2.541 43 E HA 0.120 4.460 4.350 -0.017 0.000 0.219 43 E C -0.855 175.746 176.600 0.001 0.000 0.922 43 E CA 0.729 57.123 56.400 -0.010 0.000 1.095 43 E CB 1.191 30.876 29.700 -0.024 0.000 1.112 43 E HN 0.143 8.502 8.360 -0.002 0.000 0.516 44 E N -3.323 116.883 120.200 0.009 0.000 2.562 44 E HA 0.054 4.408 4.350 0.007 0.000 0.214 44 E C 0.454 177.067 176.600 0.022 0.000 0.979 44 E CA 0.768 57.174 56.400 0.010 0.000 1.002 44 E CB 0.350 30.052 29.700 0.004 0.000 1.048 44 E HN -0.228 8.138 8.360 0.011 0.000 0.488 45 V N -1.654 118.283 119.914 0.037 0.000 3.263 45 V HA -0.121 4.025 4.120 0.043 0.000 0.248 45 V C -0.156 175.981 176.094 0.071 0.000 1.145 45 V CA 1.999 64.332 62.300 0.054 0.000 1.107 45 V CB 0.250 32.111 31.823 0.063 0.000 0.797 45 V HN -0.512 7.702 8.190 0.040 0.000 0.467 46 L N -2.435 118.831 121.223 0.071 0.000 2.109 46 L HA -0.143 4.245 4.340 0.079 0.000 0.207 46 L C 1.895 178.798 176.870 0.055 0.000 1.086 46 L CA 2.564 57.442 54.840 0.063 0.000 0.760 46 L CB -0.673 41.406 42.059 0.032 0.000 0.910 46 L HN -0.312 7.956 8.230 0.063 0.000 0.437 47 R N -4.389 116.134 120.500 0.038 0.000 2.161 47 R HA -0.115 4.248 4.340 0.038 0.000 0.213 47 R C 1.657 177.972 176.300 0.026 0.000 1.055 47 R CA 1.980 58.097 56.100 0.028 0.000 0.996 47 R CB -0.858 29.448 30.300 0.009 0.000 0.901 47 R HN -0.210 8.079 8.270 0.031 0.000 0.456 48 E N -0.619 119.598 120.200 0.029 0.000 2.284 48 E HA -0.266 4.095 4.350 0.017 0.000 0.200 48 E C 0.468 177.088 176.600 0.032 0.000 1.008 48 E CA 2.421 58.837 56.400 0.027 0.000 0.829 48 E CB -0.665 29.053 29.700 0.030 0.000 0.744 48 E HN 0.026 8.312 8.360 0.033 0.094 0.491 49 Q N -4.265 115.562 119.800 0.045 0.000 2.157 49 Q HA 0.153 4.518 4.340 0.042 0.000 0.229 49 Q C -0.582 175.452 176.000 0.056 0.000 0.827 49 Q CA -1.447 54.386 55.803 0.051 0.000 1.055 49 Q CB 0.205 28.981 28.738 0.064 0.000 1.157 49 Q HN -0.702 7.560 8.270 0.051 0.039 0.482 50 A N 0.902 123.748 122.820 0.043 0.000 3.135 50 A HA 0.408 5.036 4.320 0.077 -0.261 0.253 50 A C -1.004 176.590 177.584 0.017 0.000 1.638 50 A CA -0.864 51.196 52.037 0.039 0.000 1.295 50 A CB -1.431 17.576 19.000 0.011 0.000 1.106 50 A HN 0.627 8.601 8.150 0.031 0.194 0.648 51 G N -1.582 107.242 108.800 0.039 0.000 4.094 51 G HA2 0.031 4.006 3.960 0.026 0.000 0.177 51 G HA3 0.031 4.001 3.960 0.016 0.000 0.177 51 G C -0.955 173.977 174.900 0.052 0.000 1.135 51 G CA 0.384 45.504 45.100 0.032 0.000 0.922 51 G HN -0.240 8.012 8.290 0.056 0.071 0.533 52 G N -0.650 108.181 108.800 0.052 0.000 3.194 52 G HA2 0.180 4.173 3.960 0.055 0.000 0.160 52 G HA3 0.180 4.165 3.960 0.042 0.000 0.160 52 G C -1.879 173.056 174.900 0.058 0.000 1.267 52 G CA -1.210 43.921 45.100 0.052 0.000 0.962 52 G HN -0.747 7.571 8.290 0.048 0.000 0.612 53 D N -0.584 119.842 120.400 0.042 0.000 2.303 53 D HA 0.291 5.096 4.640 0.028 -0.148 0.236 53 D C -0.668 175.646 176.300 0.023 0.000 1.068 53 D CA -1.642 52.373 54.000 0.025 0.000 0.830 53 D CB 1.190 41.998 40.800 0.012 0.000 1.109 53 D HN -0.063 8.330 8.370 0.038 0.000 0.496 54 A N 2.284 125.113 122.820 0.015 0.000 2.147 54 A HA 0.121 4.483 4.320 0.070 0.000 0.211 54 A C 1.046 178.664 177.584 0.056 0.000 1.160 54 A CA 1.493 53.561 52.037 0.052 0.000 0.781 54 A CB 1.045 20.088 19.000 0.073 0.000 0.842 54 A HN 0.214 8.363 8.150 -0.003 0.000 0.475 55 T N -0.285 114.221 114.554 -0.081 0.000 2.760 55 T HA -0.433 3.762 4.350 -0.260 0.000 0.269 55 T C 1.269 175.987 174.700 0.030 0.000 1.047 55 T CA 4.367 66.362 62.100 -0.176 0.000 1.139 55 T CB -0.415 68.205 68.868 -0.414 0.000 0.855 55 T HN -0.102 8.035 8.240 -0.120 0.031 0.471 56 E N -0.695 119.528 120.200 0.038 0.000 2.047 56 E HA -0.271 4.117 4.350 0.064 0.000 0.191 56 E C 2.281 178.943 176.600 0.104 0.000 0.987 56 E CA 3.032 59.472 56.400 0.066 0.000 0.799 56 E CB -0.790 28.936 29.700 0.044 0.000 0.752 56 E HN 0.074 8.425 8.360 0.014 0.017 0.449 57 N N -0.168 118.604 118.700 0.120 0.000 2.333 57 N HA -0.129 4.662 4.740 0.086 0.000 0.178 57 N C 1.526 177.150 175.510 0.190 0.000 1.018 57 N CA 2.119 55.243 53.050 0.124 0.000 0.882 57 N CB -0.092 38.462 38.487 0.112 0.000 0.984 57 N HN -0.515 7.843 8.380 0.109 0.087 0.434 58 F N 1.633 121.642 119.950 0.097 0.000 2.186 58 F HA -0.245 4.540 4.527 0.430 0.000 0.299 58 F C 0.803 176.751 175.800 0.246 0.000 1.090 58 F CA 3.105 61.248 58.000 0.238 0.000 1.307 58 F CB 0.246 39.293 39.000 0.078 0.000 1.019 58 F HN 0.944 9.246 8.300 0.344 0.205 0.489 59 E N -1.914 118.599 120.200 0.522 0.000 2.285 59 E HA -0.290 4.320 4.350 0.434 0.000 0.194 59 E C 1.654 178.323 176.600 0.115 0.000 0.997 59 E CA 1.759 58.369 56.400 0.350 0.000 0.845 59 E CB -1.004 28.872 29.700 0.293 0.000 0.782 59 E HN 0.227 8.728 8.360 0.430 0.117 0.491 60 D N 0.423 120.870 120.400 0.078 0.000 2.078 60 D HA -0.283 4.375 4.640 0.030 0.000 0.193 60 D C 2.153 178.418 176.300 -0.058 0.000 0.990 60 D CA 2.660 56.670 54.000 0.017 0.000 0.827 60 D CB -0.024 40.790 40.800 0.023 0.000 0.975 60 D HN -0.580 7.718 8.370 0.121 0.145 0.451 61 V N -0.753 119.077 119.914 -0.141 0.000 2.828 61 V HA -0.198 3.827 4.120 -0.158 0.000 0.260 61 V C 0.486 176.404 176.094 -0.292 0.000 1.101 61 V CA 0.883 63.034 62.300 -0.249 0.000 1.123 61 V CB 0.093 31.688 31.823 -0.380 0.000 0.704 61 V HN -0.752 7.365 8.190 -0.122 0.000 0.493 62 G N 0.219 108.868 108.800 -0.252 0.000 2.502 62 G HA2 -0.389 3.624 3.960 -0.043 0.000 0.273 62 G HA3 -0.389 3.515 3.960 -0.093 0.000 0.273 62 G C -0.462 174.301 174.900 -0.230 0.000 1.021 62 G CA 0.434 45.444 45.100 -0.150 0.000 1.333 62 G HN -0.575 7.494 8.290 -0.188 0.109 0.508 63 H N 2.668 121.614 119.070 -0.207 0.000 2.764 63 H HA -0.041 4.399 4.556 -0.193 0.000 0.341 63 H C 0.466 175.763 175.328 -0.050 0.000 1.072 63 H CA 0.079 55.986 56.048 -0.236 0.000 1.444 63 H CB 0.921 30.303 29.762 -0.633 0.000 1.458 63 H HN -0.230 7.924 8.280 -0.209 0.000 0.572 64 S N 0.644 116.402 115.700 0.097 0.000 2.560 64 S HA -0.146 4.358 4.470 0.057 0.000 0.276 64 S C 1.512 176.178 174.600 0.110 0.000 1.350 64 S CA 0.794 59.043 58.200 0.081 0.000 1.024 64 S CB 0.979 64.220 63.200 0.068 0.000 0.864 64 S HN 0.076 8.443 8.310 0.094 0.000 0.536 65 T N -0.126 114.479 114.554 0.084 0.000 3.072 65 T HA -0.144 4.271 4.350 0.109 0.000 0.266 65 T C 0.580 175.325 174.700 0.075 0.000 1.127 65 T CA 2.176 64.326 62.100 0.084 0.000 1.107 65 T CB 0.177 69.080 68.868 0.059 0.000 0.910 65 T HN 0.384 8.662 8.240 0.064 0.000 0.513 66 D N -0.659 119.783 120.400 0.069 0.000 2.342 66 D HA 0.067 4.857 4.640 0.048 -0.121 0.221 66 D C 0.095 176.435 176.300 0.067 0.000 1.101 66 D CA 0.757 54.791 54.000 0.057 0.000 0.837 66 D CB -0.682 40.145 40.800 0.046 0.000 0.938 66 D HN 0.102 8.466 8.370 0.069 0.047 0.508 67 V N -0.519 119.452 119.914 0.095 0.000 2.878 67 V HA -0.195 3.970 4.120 0.075 0.000 0.250 67 V C -0.000 176.152 176.094 0.097 0.000 1.075 67 V CA 1.343 63.703 62.300 0.100 0.000 1.096 67 V CB 0.454 32.355 31.823 0.131 0.000 0.724 67 V HN -0.475 7.601 8.190 0.113 0.181 0.467 68 R N -1.112 119.453 120.500 0.108 0.000 2.091 68 R HA -0.313 4.099 4.340 0.121 0.000 0.238 68 R C 1.618 177.959 176.300 0.068 0.000 1.136 68 R CA 3.103 59.262 56.100 0.099 0.000 0.959 68 R CB -0.895 29.453 30.300 0.080 0.000 0.856 68 R HN -0.686 7.632 8.270 0.111 0.019 0.437 69 E N -2.524 117.700 120.200 0.039 0.000 2.285 69 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 69 E C 0.493 177.087 176.600 -0.011 0.000 0.997 69 E CA 1.279 57.684 56.400 0.008 0.000 0.845 69 E CB -0.653 29.049 29.700 0.004 0.000 0.782 69 E HN -0.048 8.338 8.360 0.044 0.000 0.491 70 L N -0.263 120.962 121.223 0.004 0.000 1.933 70 L HA -0.172 4.161 4.340 -0.011 0.000 0.220 70 L C 1.188 178.019 176.870 -0.065 0.000 1.078 70 L CA 1.819 56.647 54.840 -0.020 0.000 0.773 70 L CB -0.290 41.759 42.059 -0.016 0.000 0.890 70 L HN -0.701 7.378 8.230 0.028 0.168 0.434 71 S N -2.852 112.824 115.700 -0.040 0.000 2.474 71 S HA -0.071 4.376 4.470 -0.038 0.000 0.276 71 S C -0.657 173.907 174.600 -0.060 0.000 1.227 71 S CA 0.936 59.135 58.200 -0.002 0.000 1.050 71 S CB 0.274 63.557 63.200 0.139 0.000 0.939 71 S HN -0.555 7.746 8.310 -0.014 0.000 0.490 72 K N 5.808 126.072 120.400 -0.226 0.000 2.757 72 K HA 0.120 4.340 4.320 -0.167 0.000 0.201 72 K C 0.871 177.310 176.600 -0.269 0.000 1.495 72 K CA 0.969 57.126 56.287 -0.216 0.000 1.090 72 K CB 0.946 33.337 32.500 -0.182 0.000 1.796 72 K HN 0.393 8.385 8.250 -0.430 0.000 0.523 73 T N -0.267 114.053 114.554 -0.391 0.000 2.951 73 T HA -0.149 4.069 4.350 -0.221 0.000 0.268 73 T C 0.793 175.367 174.700 -0.210 0.000 1.073 73 T CA 2.147 64.056 62.100 -0.319 0.000 1.134 73 T CB -0.017 68.639 68.868 -0.353 0.000 0.884 73 T HN 0.344 8.267 8.240 -0.528 0.000 0.479 74 Y N -2.177 118.057 120.300 -0.110 0.000 2.263 74 Y HA -0.105 4.399 4.550 -0.078 0.000 0.292 74 Y C 1.319 177.094 175.900 -0.209 0.000 1.130 74 Y CA -0.422 57.613 58.100 -0.108 0.000 1.179 74 Y CB -0.561 37.861 38.460 -0.063 0.000 0.998 74 Y HN -0.313 7.607 8.280 -0.567 0.021 0.532 75 I N -2.523 117.958 120.570 -0.147 0.000 3.160 75 I HA -0.374 3.474 4.170 -0.536 0.000 0.311 75 I C 0.021 175.912 176.117 -0.377 0.000 1.218 75 I CA 1.926 62.978 61.300 -0.413 0.000 1.440 75 I CB -0.174 37.502 38.000 -0.540 0.000 1.310 75 I HN -0.478 7.555 8.210 -0.146 0.089 0.575 76 I N 0.816 121.096 120.570 -0.483 0.000 3.194 76 I HA 0.131 4.040 4.170 -0.436 0.000 0.271 76 I C -0.777 175.188 176.117 -0.253 0.000 1.150 76 I CA 0.018 61.020 61.300 -0.495 0.000 1.440 76 I CB 2.624 40.042 38.000 -0.971 0.000 1.276 76 I HN -0.257 7.621 8.210 -0.553 0.000 0.457 77 G N -0.905 107.756 108.800 -0.231 0.000 2.104 77 G HA2 -0.087 3.745 3.960 -0.214 0.000 0.055 77 G HA3 -0.087 3.841 3.960 -0.053 0.000 0.055 77 G C -2.868 171.951 174.900 -0.135 0.000 0.815 77 G CA 0.368 45.381 45.100 -0.146 0.000 1.125 77 G HN -0.717 7.373 8.290 -0.334 0.000 0.379 78 E N 0.208 120.376 120.200 -0.054 0.000 2.522 78 E HA 0.326 4.652 4.350 -0.039 0.000 0.315 78 E C -1.509 175.143 176.600 0.088 0.000 0.917 78 E CA -1.229 55.130 56.400 -0.068 0.000 0.796 78 E CB 2.466 31.980 29.700 -0.309 0.000 1.323 78 E HN -0.258 8.046 8.360 -0.092 0.000 0.397 79 L N 2.207 123.581 121.223 0.251 0.000 2.489 79 L HA -0.090 4.674 4.340 0.449 -0.154 0.285 79 L C 0.011 177.065 176.870 0.306 0.000 1.259 79 L CA -0.283 54.773 54.840 0.359 0.000 0.828 79 L CB -0.035 42.254 42.059 0.384 0.000 1.094 79 L HN 0.198 8.576 8.230 0.246 0.000 0.524 80 H N 2.250 121.414 119.070 0.156 0.000 3.177 80 H HA -0.192 4.297 4.556 -0.112 0.000 0.313 80 H C -0.319 174.987 175.328 -0.037 0.000 0.983 80 H CA 1.640 57.689 56.048 0.001 0.000 1.358 80 H CB 1.093 30.863 29.762 0.014 0.000 1.294 80 H HN -0.251 8.118 8.280 0.400 0.150 0.587 81 P HA -0.028 4.195 4.420 -0.329 0.000 0.225 81 P C 0.391 177.527 177.300 -0.273 0.000 1.156 81 P CA 1.932 64.785 63.100 -0.411 0.000 0.787 81 P CB 0.463 31.822 31.700 -0.569 0.000 0.802 82 D N -0.541 119.763 120.400 -0.160 0.000 2.162 82 D HA -0.147 4.457 4.640 -0.060 0.000 0.203 82 D C 0.809 177.152 176.300 0.071 0.000 0.967 82 D CA 2.615 56.634 54.000 0.031 0.000 0.840 82 D CB 0.087 41.025 40.800 0.230 0.000 0.972 82 D HN -0.562 7.606 8.370 -0.291 0.028 0.482 83 D N -2.463 118.025 120.400 0.146 0.000 2.234 83 D HA 0.015 4.701 4.640 0.077 0.000 0.205 83 D C 1.362 177.704 176.300 0.071 0.000 0.962 83 D CA 2.838 56.902 54.000 0.106 0.000 0.855 83 D CB 0.575 41.462 40.800 0.145 0.000 0.951 83 D HN -0.372 8.068 8.370 0.257 0.084 0.500 84 R N -0.090 120.436 120.500 0.045 0.000 2.096 84 R HA -0.249 4.150 4.340 0.098 0.000 0.235 84 R C 1.405 177.681 176.300 -0.040 0.000 1.127 84 R CA 2.907 59.016 56.100 0.015 0.000 0.968 84 R CB -0.532 29.700 30.300 -0.115 0.000 0.861 84 R HN -0.201 7.978 8.270 0.031 0.109 0.440 85 S N -2.761 112.897 115.700 -0.071 0.000 2.562 85 S HA 0.058 4.490 4.470 -0.063 0.000 0.221 85 S C 0.592 175.181 174.600 -0.019 0.000 0.975 85 S CA 1.488 59.652 58.200 -0.059 0.000 0.918 85 S CB 0.092 63.245 63.200 -0.078 0.000 0.772 85 S HN -0.501 7.753 8.310 -0.080 0.008 0.531 86 K N 0.712 121.113 120.400 0.002 0.000 2.262 86 K HA -0.033 4.291 4.320 0.007 0.000 0.200 86 K C 0.909 177.521 176.600 0.020 0.000 1.049 86 K CA 1.618 57.913 56.287 0.014 0.000 0.979 86 K CB 0.378 32.893 32.500 0.025 0.000 0.773 86 K HN -0.350 7.684 8.250 0.009 0.222 0.474 87 I N -1.944 118.643 120.570 0.028 0.000 3.176 87 I HA -0.201 3.989 4.170 0.034 0.000 0.275 87 I C 0.554 176.685 176.117 0.024 0.000 1.298 87 I CA -0.529 60.792 61.300 0.034 0.000 1.445 87 I CB -1.655 36.375 38.000 0.050 0.000 1.075 87 I HN -0.545 7.583 8.210 0.030 0.100 0.482 88 A N 0.000 122.829 122.820 0.015 0.000 2.254 88 A HA 0.000 4.329 4.320 0.014 0.000 0.244 88 A CA 0.000 52.044 52.037 0.011 0.000 0.836 88 A CB 0.000 19.001 19.000 0.001 0.000 0.831 88 A HN 0.000 7.969 8.150 0.009 0.187 0.486