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 1i8c_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKDVKYYTLE EIQKHKDSKS TWVILHHKVY DLTKFLEEHP GGEEVLREQA DATA SEQUENCE GGDATENFED VGHSTDAREL SKTYIIGELH PDDRSKIAKP SETL 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 D HA 0.000 4.646 4.640 0.010 0.000 0.175 1 D C 0.000 176.301 176.300 0.002 0.000 2.045 1 D CA 0.000 54.002 54.000 0.004 0.000 0.868 1 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 2 K N -0.657 119.741 120.400 -0.003 0.000 10.248 2 K HA -0.540 3.770 4.320 -0.017 0.000 0.479 2 K C -0.351 176.239 176.600 -0.016 0.000 0.461 2 K CA 1.915 58.195 56.287 -0.012 0.000 1.712 2 K CB -0.667 31.827 32.500 -0.010 0.000 0.800 2 K HN 0.248 8.498 8.250 -0.001 0.000 1.182 3 D N 0.588 120.982 120.400 -0.010 0.000 2.312 3 D HA -0.084 4.541 4.640 -0.025 0.000 0.244 3 D C -0.525 175.769 176.300 -0.010 0.000 1.328 3 D CA 0.701 54.694 54.000 -0.012 0.000 0.965 3 D CB 0.582 41.383 40.800 0.001 0.000 1.140 3 D HN -0.276 8.090 8.370 -0.006 0.000 0.523 4 V N -0.667 119.236 119.914 -0.020 0.000 2.763 4 V HA -0.234 3.844 4.120 -0.071 0.000 0.306 4 V C -0.192 175.943 176.094 0.068 0.000 1.059 4 V CA 1.500 63.780 62.300 -0.034 0.000 1.138 4 V CB 0.366 32.130 31.823 -0.098 0.000 0.940 4 V HN -0.017 8.160 8.190 -0.022 0.000 0.489 5 K N 6.807 127.279 120.400 0.120 0.000 2.288 5 K HA 0.177 4.630 4.320 0.222 0.000 0.234 5 K C -1.635 175.156 176.600 0.317 0.000 1.037 5 K CA -1.429 54.993 56.287 0.224 0.000 0.914 5 K CB 2.732 35.328 32.500 0.158 0.000 1.197 5 K HN 0.148 8.457 8.250 0.097 0.000 0.471 6 Y N -0.221 120.078 120.300 -0.002 0.000 2.593 6 Y HA 0.175 4.878 4.550 0.065 -0.114 0.331 6 Y C 0.345 176.276 175.900 0.050 0.000 0.986 6 Y CA -1.157 56.945 58.100 0.003 0.000 1.262 6 Y CB -0.309 38.037 38.460 -0.190 0.000 1.098 6 Y HN 0.234 8.699 8.280 0.308 0.000 0.506 7 Y N 5.076 125.402 120.300 0.043 0.000 2.281 7 Y HA 0.112 4.753 4.550 0.152 0.000 0.337 7 Y C 0.309 176.327 175.900 0.198 0.000 1.304 7 Y CA 0.439 58.617 58.100 0.129 0.000 1.465 7 Y CB 2.018 40.539 38.460 0.102 0.000 1.350 7 Y HN 1.003 9.460 8.280 0.491 0.118 0.575 8 T N -4.766 109.992 114.554 0.340 0.000 2.897 8 T HA 0.171 4.720 4.350 0.333 0.000 0.278 8 T C 0.473 175.323 174.700 0.251 0.000 0.981 8 T CA -2.272 59.999 62.100 0.284 0.000 0.973 8 T CB 2.641 71.630 68.868 0.202 0.000 1.092 8 T HN 0.080 8.518 8.240 0.329 0.000 0.543 9 L N 0.234 121.564 121.223 0.179 0.000 2.270 9 L HA -0.115 4.318 4.340 0.155 0.000 0.210 9 L C 1.119 178.053 176.870 0.107 0.000 1.104 9 L CA 2.806 57.727 54.840 0.136 0.000 0.804 9 L CB 0.295 42.409 42.059 0.091 0.000 0.937 9 L HN 0.597 8.920 8.230 0.156 0.000 0.450 10 E N -2.860 117.397 120.200 0.095 0.000 2.216 10 E HA -0.302 4.079 4.350 0.052 0.000 0.192 10 E C 0.458 177.099 176.600 0.068 0.000 0.988 10 E CA 2.336 58.776 56.400 0.066 0.000 0.834 10 E CB -0.511 29.222 29.700 0.054 0.000 0.772 10 E HN -0.040 8.382 8.360 0.103 0.000 0.479 11 E N -0.201 120.060 120.200 0.101 0.000 2.112 11 E HA -0.211 4.171 4.350 0.054 0.000 0.190 11 E C 2.099 178.665 176.600 -0.055 0.000 0.979 11 E CA 2.707 59.152 56.400 0.074 0.000 0.814 11 E CB 0.291 30.096 29.700 0.175 0.000 0.762 11 E HN -0.589 7.831 8.360 0.137 0.022 0.460 12 I N -1.088 119.538 120.570 0.094 0.000 2.546 12 I HA -0.264 3.859 4.170 -0.078 0.000 0.255 12 I C 1.613 177.741 176.117 0.019 0.000 1.163 12 I CA 2.650 64.010 61.300 0.100 0.000 1.457 12 I CB 0.216 38.407 38.000 0.317 0.000 1.092 12 I HN -0.769 7.559 8.210 0.196 0.000 0.434 13 Q N -2.627 117.199 119.800 0.044 0.000 2.247 13 Q HA -0.055 4.308 4.340 0.038 0.000 0.205 13 Q C 0.204 176.217 176.000 0.021 0.000 0.896 13 Q CA 1.018 56.842 55.803 0.035 0.000 0.950 13 Q CB -0.364 28.398 28.738 0.040 0.000 1.054 13 Q HN -0.417 7.782 8.270 0.064 0.109 0.482 14 K N -0.875 119.541 120.400 0.027 0.000 2.365 14 K HA 0.039 4.352 4.320 -0.012 0.000 0.195 14 K C -0.637 175.947 176.600 -0.026 0.000 1.079 14 K CA -0.252 56.042 56.287 0.011 0.000 0.979 14 K CB 1.329 33.839 32.500 0.017 0.000 0.929 14 K HN -0.604 7.472 8.250 0.017 0.185 0.523 15 H N 1.340 120.242 119.070 -0.280 0.000 3.224 15 H HA 0.018 4.429 4.556 -0.241 0.000 0.265 15 H C 0.207 175.453 175.328 -0.136 0.000 1.461 15 H CA 0.284 56.165 56.048 -0.278 0.000 1.509 15 H CB -0.717 28.720 29.762 -0.542 0.000 1.686 15 H HN -0.254 8.115 8.280 0.149 0.000 0.514 16 K N 4.290 124.676 120.400 -0.023 0.000 1.992 16 K HA -0.206 4.120 4.320 0.011 0.000 0.210 16 K C 0.609 177.213 176.600 0.007 0.000 1.036 16 K CA 2.747 59.032 56.287 -0.004 0.000 0.946 16 K CB 0.643 33.131 32.500 -0.020 0.000 0.742 16 K HN -0.376 7.830 8.250 -0.073 0.000 0.442 17 D N -5.446 114.948 120.400 -0.010 0.000 3.194 17 D HA -0.001 4.653 4.640 0.024 0.000 0.290 17 D C 0.016 176.317 176.300 0.001 0.000 1.280 17 D CA 0.569 54.572 54.000 0.006 0.000 1.058 17 D CB 1.059 41.859 40.800 0.000 0.000 1.241 17 D HN -0.020 8.331 8.370 -0.031 0.000 0.421 18 S N -1.725 113.958 115.700 -0.028 0.000 4.159 18 S HA -0.409 4.033 4.470 -0.047 0.000 0.538 18 S C 0.311 174.914 174.600 0.005 0.000 1.759 18 S CA 2.175 60.352 58.200 -0.039 0.000 4.135 18 S CB -0.430 62.710 63.200 -0.100 0.000 0.922 18 S HN -0.080 8.208 8.310 -0.037 0.000 0.455 19 K N 1.477 121.899 120.400 0.037 0.000 2.803 19 K HA 0.041 4.395 4.320 0.057 0.000 0.166 19 K C 0.029 176.697 176.600 0.112 0.000 1.975 19 K CA 0.162 56.488 56.287 0.066 0.000 1.390 19 K CB 1.060 33.595 32.500 0.057 0.000 2.217 19 K HN 0.047 8.323 8.250 0.044 0.000 0.591 20 S N -1.227 114.566 115.700 0.155 0.000 2.632 20 S HA -0.023 4.573 4.470 0.209 0.000 0.267 20 S C -0.890 173.864 174.600 0.257 0.000 1.193 20 S CA 0.425 58.765 58.200 0.234 0.000 1.003 20 S CB 1.106 64.504 63.200 0.331 0.000 1.073 20 S HN -0.194 8.198 8.310 0.137 0.000 0.553 21 T N 1.450 116.201 114.554 0.328 0.000 2.991 21 T HA 0.230 4.739 4.350 0.266 0.000 0.303 21 T C -2.004 172.947 174.700 0.419 0.000 1.015 21 T CA -0.686 61.592 62.100 0.298 0.000 1.007 21 T CB 1.440 70.409 68.868 0.168 0.000 1.034 21 T HN 0.090 8.539 8.240 0.349 0.000 0.446 22 W N 8.043 129.344 121.300 0.003 0.000 2.147 22 W HA 0.400 5.236 4.660 -0.057 -0.210 0.325 22 W C -0.635 175.854 176.519 -0.049 0.000 0.855 22 W CA -1.911 55.399 57.345 -0.058 0.000 1.642 22 W CB -0.622 28.750 29.460 -0.147 0.000 1.750 22 W HN 0.209 8.640 8.180 0.418 0.000 0.359 23 V N 3.283 123.238 119.914 0.069 0.000 2.686 23 V HA -0.087 4.022 4.120 -0.018 0.000 0.295 23 V C -1.038 175.058 176.094 0.003 0.000 1.055 23 V CA -0.597 61.686 62.300 -0.028 0.000 1.050 23 V CB 0.985 32.701 31.823 -0.178 0.000 0.984 23 V HN 0.127 8.343 8.190 0.045 0.000 0.482 24 I N 3.912 124.470 120.570 -0.020 0.000 2.474 24 I HA 0.325 4.717 4.170 0.133 -0.142 0.294 24 I C -0.710 175.388 176.117 -0.032 0.000 1.005 24 I CA -0.873 60.448 61.300 0.034 0.000 1.113 24 I CB 2.182 40.200 38.000 0.030 0.000 1.289 24 I HN -0.009 8.171 8.210 -0.049 0.000 0.436 25 L N 5.874 127.141 121.223 0.073 0.000 2.208 25 L HA -0.043 4.259 4.340 -0.063 0.000 0.196 25 L C 1.085 178.016 176.870 0.102 0.000 1.130 25 L CA 1.439 56.336 54.840 0.096 0.000 0.791 25 L CB 0.688 42.913 42.059 0.277 0.000 0.969 25 L HN -0.166 8.205 8.230 0.234 0.000 0.468 26 H N -6.699 112.444 119.070 0.122 0.000 2.348 26 H HA 0.094 4.694 4.556 0.073 0.000 0.233 26 H C 0.360 175.776 175.328 0.147 0.000 0.889 26 H CA 1.317 57.429 56.048 0.106 0.000 1.034 26 H CB 2.844 32.671 29.762 0.108 0.000 1.393 26 H HN 0.046 8.571 8.280 0.409 0.000 0.422 27 H N -1.041 118.120 119.070 0.151 0.000 2.627 27 H HA 0.086 4.649 4.556 0.011 0.000 0.211 27 H C -0.643 174.663 175.328 -0.036 0.000 0.873 27 H CA -0.173 55.892 56.048 0.028 0.000 0.969 27 H CB 1.923 31.690 29.762 0.007 0.000 1.328 27 H HN 0.101 8.597 8.280 0.359 0.000 0.423 28 K N 1.564 121.939 120.400 -0.041 0.000 2.448 28 K HA -0.171 3.999 4.320 -0.432 -0.109 0.278 28 K C -1.162 175.320 176.600 -0.196 0.000 1.009 28 K CA 1.314 57.449 56.287 -0.253 0.000 0.995 28 K CB 0.396 32.757 32.500 -0.232 0.000 0.917 28 K HN -0.030 8.281 8.250 0.101 0.000 0.481 29 V N 2.959 122.619 119.914 -0.423 0.000 2.394 29 V HA 0.043 4.074 4.120 -0.148 0.000 0.282 29 V C -1.073 174.682 176.094 -0.566 0.000 1.031 29 V CA -0.355 61.692 62.300 -0.420 0.000 0.881 29 V CB 0.600 31.997 31.823 -0.711 0.000 0.982 29 V HN 0.965 8.700 8.190 -0.551 0.124 0.451 30 Y N 7.592 127.653 120.300 -0.399 0.000 2.341 30 Y HA 0.056 4.507 4.550 -0.309 -0.086 0.340 30 Y C -1.253 174.399 175.900 -0.412 0.000 0.997 30 Y CA -0.249 57.648 58.100 -0.339 0.000 1.149 30 Y CB 1.279 39.597 38.460 -0.237 0.000 1.171 30 Y HN 1.171 9.447 8.280 0.179 0.111 0.494 31 D N 2.972 123.182 120.400 -0.317 0.000 2.638 31 D HA 0.311 5.011 4.640 -0.255 -0.213 0.245 31 D C 0.255 176.597 176.300 0.070 0.000 1.176 31 D CA -1.638 52.224 54.000 -0.230 0.000 0.996 31 D CB -0.053 40.549 40.800 -0.330 0.000 1.012 31 D HN -0.008 8.177 8.370 -0.308 0.000 0.515 32 L N 5.397 126.696 121.223 0.127 0.000 2.873 32 L HA 0.193 4.762 4.340 0.381 0.000 0.236 32 L C -0.019 177.005 176.870 0.256 0.000 1.375 32 L CA -0.728 54.242 54.840 0.217 0.000 1.239 32 L CB -2.368 39.692 42.059 0.002 0.000 1.603 32 L HN -0.177 8.098 8.230 0.076 0.000 0.430 33 T N 1.405 116.113 114.554 0.257 0.000 2.962 33 T HA -0.334 4.149 4.350 0.222 0.000 0.270 33 T C 1.172 176.013 174.700 0.236 0.000 1.088 33 T CA 3.770 66.011 62.100 0.235 0.000 1.127 33 T CB -0.246 68.755 68.868 0.222 0.000 0.883 33 T HN -0.274 8.027 8.240 0.242 0.084 0.493 34 K N 0.370 120.951 120.400 0.301 0.000 2.243 34 K HA -0.163 4.282 4.320 0.207 0.000 0.201 34 K C 1.772 178.536 176.600 0.272 0.000 1.051 34 K CA 2.599 59.062 56.287 0.293 0.000 0.970 34 K CB 0.006 32.748 32.500 0.402 0.000 0.755 34 K HN -0.034 8.402 8.250 0.362 0.031 0.465 35 F N 0.590 120.601 119.950 0.102 0.000 2.259 35 F HA -0.219 4.362 4.527 0.090 0.000 0.298 35 F C 1.240 177.081 175.800 0.068 0.000 1.088 35 F CA 2.504 60.508 58.000 0.006 0.000 1.358 35 F CB 0.022 38.872 39.000 -0.250 0.000 1.040 35 F HN -0.169 8.277 8.300 0.415 0.102 0.505 36 L N -1.697 119.722 121.223 0.327 0.000 2.191 36 L HA -0.386 4.118 4.340 0.273 0.000 0.212 36 L C 1.070 178.000 176.870 0.100 0.000 1.103 36 L CA 2.892 57.864 54.840 0.220 0.000 0.769 36 L CB -0.051 42.119 42.059 0.185 0.000 0.908 36 L HN -0.409 8.001 8.230 0.328 0.017 0.438 37 E N -3.360 116.884 120.200 0.074 0.000 2.307 37 E HA -0.140 4.222 4.350 0.020 0.000 0.195 37 E C 0.980 177.552 176.600 -0.046 0.000 0.975 37 E CA 1.379 57.792 56.400 0.023 0.000 0.878 37 E CB 0.158 29.887 29.700 0.048 0.000 0.845 37 E HN -0.748 7.547 8.360 0.111 0.131 0.488 38 E N -1.451 118.697 120.200 -0.086 0.000 2.216 38 E HA -0.138 4.115 4.350 -0.162 0.000 0.192 38 E C 0.265 176.582 176.600 -0.471 0.000 0.988 38 E CA 1.135 57.408 56.400 -0.213 0.000 0.834 38 E CB 1.016 30.631 29.700 -0.142 0.000 0.772 38 E HN -0.471 7.680 8.360 -0.032 0.190 0.479 39 H N -0.262 118.493 119.070 -0.525 0.000 2.683 39 H HA 0.351 4.678 4.556 -0.382 0.000 0.270 39 H C -2.240 172.961 175.328 -0.212 0.000 1.201 39 H CA -2.488 53.254 56.048 -0.510 0.000 1.277 39 H CB 0.652 29.717 29.762 -1.162 0.000 1.400 39 H HN 0.070 8.048 8.280 -0.318 0.111 0.504 40 P HA -0.177 4.235 4.420 -0.013 0.000 0.250 40 P C -0.647 176.664 177.300 0.018 0.000 1.198 40 P CA 0.586 63.672 63.100 -0.024 0.000 1.118 40 P CB -0.436 31.240 31.700 -0.040 0.000 1.208 41 G N 2.482 111.311 108.800 0.048 0.000 2.682 41 G HA2 0.162 4.149 3.960 0.045 0.000 0.200 41 G HA3 0.162 4.174 3.960 0.086 0.000 0.200 41 G C -0.889 174.038 174.900 0.045 0.000 1.179 41 G CA 0.171 45.306 45.100 0.059 0.000 0.718 41 G HN 0.231 8.554 8.290 0.054 0.000 0.685 42 G N -0.100 108.733 108.800 0.054 0.000 2.313 42 G HA2 -0.171 3.810 3.960 0.035 0.000 0.098 42 G HA3 -0.171 3.808 3.960 0.032 0.000 0.098 42 G C -1.611 173.318 174.900 0.049 0.000 1.736 42 G CA 0.016 45.140 45.100 0.041 0.000 1.073 42 G HN -0.327 8.007 8.290 0.073 0.000 0.293 43 E N 0.427 120.653 120.200 0.043 0.000 3.203 43 E HA 0.082 4.467 4.350 0.058 0.000 0.200 43 E C -1.077 175.545 176.600 0.036 0.000 1.089 43 E CA 0.042 56.469 56.400 0.045 0.000 1.430 43 E CB 1.005 30.724 29.700 0.031 0.000 1.328 43 E HN -0.078 8.303 8.360 0.035 0.000 0.580 44 E N 0.717 120.925 120.200 0.015 0.000 2.081 44 E HA 0.085 4.420 4.350 -0.025 0.000 0.281 44 E C -0.168 176.418 176.600 -0.023 0.000 0.986 44 E CA -0.472 55.919 56.400 -0.015 0.000 0.796 44 E CB 0.074 29.761 29.700 -0.022 0.000 1.085 44 E HN 0.112 8.480 8.360 0.014 0.000 0.398 45 V N -0.983 118.903 119.914 -0.046 0.000 3.251 45 V HA 0.169 4.273 4.120 -0.027 0.000 0.239 45 V C -0.234 175.758 176.094 -0.170 0.000 1.332 45 V CA 0.299 62.573 62.300 -0.043 0.000 1.224 45 V CB 1.328 33.205 31.823 0.091 0.000 1.004 45 V HN 0.185 8.333 8.190 -0.071 0.000 0.464 46 L N 2.675 123.712 121.223 -0.310 0.000 2.698 46 L HA -0.134 3.867 4.340 -0.565 0.000 0.272 46 L C 0.216 176.863 176.870 -0.371 0.000 1.154 46 L CA 0.942 55.495 54.840 -0.479 0.000 0.964 46 L CB -0.497 41.203 42.059 -0.598 0.000 1.272 46 L HN -0.332 7.728 8.230 -0.284 0.000 0.483 47 R N 2.463 122.764 120.500 -0.331 0.000 3.516 47 R HA -0.561 3.658 4.340 -0.202 0.000 0.271 47 R C -0.012 176.184 176.300 -0.174 0.000 1.098 47 R CA 1.043 56.990 56.100 -0.255 0.000 0.732 47 R CB -1.750 28.338 30.300 -0.354 0.000 1.152 47 R HN 0.725 8.796 8.270 -0.332 0.000 0.455 48 E N -2.944 117.171 120.200 -0.141 0.000 4.429 48 E HA -0.529 3.776 4.350 -0.075 0.000 0.185 48 E C -0.793 175.749 176.600 -0.096 0.000 1.272 48 E CA 2.335 58.678 56.400 -0.094 0.000 2.340 48 E CB -0.653 29.004 29.700 -0.072 0.000 1.837 48 E HN -0.123 8.129 8.360 -0.149 0.019 0.389 49 Q N -2.472 117.263 119.800 -0.109 0.000 2.417 49 Q HA -0.418 3.861 4.340 -0.102 0.000 0.362 49 Q C -1.466 174.497 176.000 -0.062 0.000 1.384 49 Q CA 1.110 56.855 55.803 -0.098 0.000 1.017 49 Q CB -1.373 27.294 28.738 -0.118 0.000 1.157 49 Q HN 0.311 8.448 8.270 -0.118 0.063 0.313 50 A N -0.332 122.458 122.820 -0.051 0.000 1.586 50 A HA 0.128 4.431 4.320 -0.029 0.000 0.194 50 A C -0.962 176.604 177.584 -0.030 0.000 1.991 50 A CA 0.504 52.521 52.037 -0.034 0.000 1.590 50 A CB 1.476 20.459 19.000 -0.030 0.000 1.564 50 A HN 0.150 8.266 8.150 -0.056 0.000 0.295 51 G N -0.567 108.213 108.800 -0.033 0.000 5.072 51 G HA2 -0.009 3.935 3.960 -0.027 0.000 0.208 51 G HA3 -0.009 3.938 3.960 -0.022 0.000 0.208 51 G C -0.805 174.077 174.900 -0.029 0.000 0.804 51 G CA 0.052 45.135 45.100 -0.027 0.000 0.619 51 G HN -0.017 8.250 8.290 -0.038 0.000 0.427 52 G N -0.470 108.308 108.800 -0.038 0.000 2.782 52 G HA2 0.607 4.551 3.960 -0.027 0.000 0.201 52 G HA3 0.607 4.542 3.960 -0.042 0.000 0.201 52 G C -1.023 173.857 174.900 -0.034 0.000 1.374 52 G CA 0.120 45.200 45.100 -0.035 0.000 1.039 52 G HN -0.124 8.139 8.290 -0.045 0.000 0.576 53 D N -2.083 118.298 120.400 -0.031 0.000 2.167 53 D HA -0.078 4.536 4.640 -0.043 0.000 0.191 53 D C -0.811 175.478 176.300 -0.018 0.000 1.452 53 D CA 0.462 54.444 54.000 -0.029 0.000 1.235 53 D CB -0.243 40.548 40.800 -0.015 0.000 2.541 53 D HN 0.194 8.548 8.370 -0.026 0.000 0.275 54 A N 0.974 123.799 122.820 0.009 0.000 2.250 54 A HA 0.287 4.643 4.320 0.060 0.000 0.283 54 A C -0.914 176.718 177.584 0.079 0.000 1.206 54 A CA -0.015 52.050 52.037 0.047 0.000 0.840 54 A CB 0.942 19.967 19.000 0.041 0.000 1.220 54 A HN 0.014 8.168 8.150 0.006 0.000 0.505 55 T N -0.766 113.875 114.554 0.145 0.000 3.516 55 T HA 0.183 4.650 4.350 0.194 0.000 0.245 55 T C -0.638 174.169 174.700 0.178 0.000 1.077 55 T CA 0.116 62.352 62.100 0.228 0.000 1.222 55 T CB 0.458 69.589 68.868 0.438 0.000 1.045 55 T HN 0.068 8.388 8.240 0.134 0.000 0.585 56 E N 1.231 121.495 120.200 0.106 0.000 2.033 56 E HA -0.067 4.310 4.350 0.046 0.000 0.189 56 E C 0.845 177.500 176.600 0.092 0.000 0.979 56 E CA 1.072 57.513 56.400 0.069 0.000 0.802 56 E CB 0.402 30.127 29.700 0.041 0.000 0.763 56 E HN -0.043 8.368 8.360 0.085 0.000 0.449 57 N N 0.730 119.480 118.700 0.084 0.000 2.807 57 N HA -0.005 4.779 4.740 0.073 0.000 0.259 57 N C -0.627 174.951 175.510 0.114 0.000 1.149 57 N CA -0.148 52.948 53.050 0.075 0.000 1.042 57 N CB -1.649 36.854 38.487 0.027 0.000 1.367 57 N HN 0.010 8.430 8.380 0.066 0.000 0.516 58 F N 2.838 122.755 119.950 -0.055 0.000 2.031 58 F HA -0.307 4.164 4.527 -0.093 0.000 0.295 58 F C 0.020 175.748 175.800 -0.120 0.000 1.133 58 F CA 2.521 60.468 58.000 -0.087 0.000 1.188 58 F CB 0.713 39.669 39.000 -0.074 0.000 0.974 58 F HN -0.585 7.860 8.300 0.289 0.029 0.473 59 E N -3.009 117.223 120.200 0.054 0.000 2.232 59 E HA 0.066 4.305 4.350 -0.185 0.000 0.264 59 E C -1.121 175.456 176.600 -0.037 0.000 0.973 59 E CA -0.378 55.979 56.400 -0.072 0.000 0.849 59 E CB 2.429 32.109 29.700 -0.033 0.000 1.198 59 E HN -0.203 8.264 8.360 0.177 0.000 0.407 60 D N -0.315 120.051 120.400 -0.057 0.000 2.844 60 D HA 0.089 4.721 4.640 -0.012 0.000 0.271 60 D C -0.323 175.977 176.300 -0.000 0.000 1.386 60 D CA 1.184 55.170 54.000 -0.023 0.000 1.053 60 D CB 0.552 41.334 40.800 -0.029 0.000 1.107 60 D HN 0.123 8.438 8.370 -0.091 0.000 0.395 61 V N -2.942 116.975 119.914 0.005 0.000 3.300 61 V HA -0.022 4.124 4.120 0.043 0.000 0.289 61 V C -1.431 174.699 176.094 0.059 0.000 1.533 61 V CA -0.457 61.864 62.300 0.035 0.000 1.059 61 V CB 2.271 34.115 31.823 0.036 0.000 1.161 61 V HN -0.494 7.694 8.190 -0.004 0.000 0.462 62 G N 1.904 110.766 108.800 0.104 0.000 2.245 62 G HA2 -0.083 3.950 3.960 0.122 0.000 0.116 62 G HA3 -0.083 3.975 3.960 0.163 0.000 0.116 62 G C -1.464 173.639 174.900 0.338 0.000 1.054 62 G CA -0.241 44.955 45.100 0.160 0.000 0.728 62 G HN 0.128 8.482 8.290 0.107 0.000 0.483 63 H N -1.266 117.857 119.070 0.088 0.000 1.874 63 H HA 0.157 4.760 4.556 0.077 0.000 0.163 63 H C 0.689 176.047 175.328 0.051 0.000 0.956 63 H CA 0.090 56.188 56.048 0.084 0.000 0.967 63 H CB 2.099 31.931 29.762 0.116 0.000 0.950 63 H HN -0.121 8.299 8.280 0.234 0.000 0.345 64 S N -1.988 113.817 115.700 0.174 0.000 4.158 64 S HA -0.441 4.078 4.470 0.082 0.000 0.535 64 S C 1.022 175.656 174.600 0.057 0.000 1.843 64 S CA 2.548 60.800 58.200 0.087 0.000 4.225 64 S CB -0.732 62.502 63.200 0.057 0.000 0.460 64 S HN 0.124 8.558 8.310 0.207 0.000 0.454 65 T N 1.584 116.150 114.554 0.019 0.000 2.849 65 T HA -0.194 4.161 4.350 0.008 0.000 0.270 65 T C -0.411 174.283 174.700 -0.009 0.000 1.066 65 T CA 2.020 64.118 62.100 -0.003 0.000 1.130 65 T CB 0.182 69.033 68.868 -0.028 0.000 0.864 65 T HN -0.158 8.078 8.240 0.011 0.011 0.481 66 D N 2.961 123.345 120.400 -0.027 0.000 2.494 66 D HA 0.058 4.691 4.640 -0.011 0.000 0.217 66 D C -1.157 175.222 176.300 0.132 0.000 1.153 66 D CA 0.040 54.036 54.000 -0.007 0.000 0.954 66 D CB -0.203 40.419 40.800 -0.297 0.000 1.034 66 D HN -0.782 7.414 8.370 -0.031 0.156 0.518 67 A N 2.407 125.284 122.820 0.094 0.000 2.021 67 A HA -0.057 4.330 4.320 0.110 0.000 0.216 67 A C 0.315 177.964 177.584 0.109 0.000 1.163 67 A CA 0.821 52.917 52.037 0.098 0.000 0.676 67 A CB 0.537 19.574 19.000 0.061 0.000 0.818 67 A HN -0.275 7.912 8.150 0.062 0.000 0.453 68 R N -0.380 120.185 120.500 0.109 0.000 2.734 68 R HA -0.121 4.271 4.340 0.086 0.000 0.266 68 R C -0.569 175.824 176.300 0.156 0.000 1.044 68 R CA 0.021 56.188 56.100 0.112 0.000 1.128 68 R CB 0.626 30.988 30.300 0.104 0.000 1.010 68 R HN -0.142 8.185 8.270 0.096 0.000 0.461 69 E N 0.758 121.042 120.200 0.141 0.000 2.331 69 E HA -0.079 4.368 4.350 0.162 0.000 0.272 69 E C 0.250 176.967 176.600 0.194 0.000 1.036 69 E CA -0.002 56.498 56.400 0.167 0.000 0.864 69 E CB 0.486 30.288 29.700 0.169 0.000 1.035 69 E HN 0.124 8.552 8.360 0.113 0.000 0.408 70 L N 2.405 123.734 121.223 0.176 0.000 2.307 70 L HA 0.081 4.611 4.340 0.318 0.000 0.211 70 L C -0.288 176.728 176.870 0.242 0.000 1.099 70 L CA 1.023 55.997 54.840 0.224 0.000 0.816 70 L CB 0.835 42.968 42.059 0.124 0.000 0.952 70 L HN 0.236 8.534 8.230 0.113 0.000 0.455 71 S N -1.387 114.408 115.700 0.159 0.000 3.355 71 S HA -0.109 4.583 4.470 0.370 0.000 0.293 71 S C -0.746 174.110 174.600 0.427 0.000 1.197 71 S CA 1.285 59.672 58.200 0.312 0.000 1.117 71 S CB -0.890 62.364 63.200 0.088 0.000 1.587 71 S HN -0.272 8.096 8.310 0.096 0.000 0.536 72 K N 5.088 125.692 120.400 0.340 0.000 2.803 72 K HA 0.110 4.495 4.320 0.107 0.000 0.166 72 K C 0.535 177.172 176.600 0.061 0.000 1.975 72 K CA 1.271 57.653 56.287 0.159 0.000 1.390 72 K CB 1.282 33.870 32.500 0.148 0.000 2.217 72 K HN 0.309 8.781 8.250 0.405 0.021 0.591 73 T N -1.074 113.547 114.554 0.112 0.000 3.051 73 T HA 0.061 4.351 4.350 -0.101 0.000 0.255 73 T C 1.666 176.232 174.700 -0.224 0.000 1.085 73 T CA 2.037 64.083 62.100 -0.090 0.000 1.109 73 T CB 1.019 69.797 68.868 -0.149 0.000 0.921 73 T HN -0.492 7.908 8.240 0.267 0.000 0.488 74 Y N 2.938 123.250 120.300 0.020 0.000 2.955 74 Y HA 0.115 4.669 4.550 0.006 0.000 0.386 74 Y C -2.033 173.794 175.900 -0.121 0.000 1.069 74 Y CA 0.357 58.462 58.100 0.009 0.000 1.764 74 Y CB -2.566 35.952 38.460 0.097 0.000 1.646 74 Y HN -0.621 7.953 8.280 0.490 0.000 0.486 75 I N -1.483 118.976 120.570 -0.186 0.000 3.067 75 I HA 0.149 3.988 4.170 -0.552 0.000 0.312 75 I C -0.412 175.482 176.117 -0.371 0.000 1.073 75 I CA -1.493 59.537 61.300 -0.450 0.000 1.016 75 I CB 3.922 41.553 38.000 -0.614 0.000 1.227 75 I HN -0.522 7.494 8.210 -0.174 0.089 0.456 76 I N -3.299 116.975 120.570 -0.494 0.000 4.398 76 I HA 0.479 4.521 4.170 -0.212 0.000 0.310 76 I C -0.989 174.952 176.117 -0.293 0.000 1.232 76 I CA -0.637 60.442 61.300 -0.368 0.000 1.312 76 I CB 2.071 39.760 38.000 -0.519 0.000 1.347 76 I HN 0.215 8.034 8.210 -0.651 0.000 0.454 77 G N -1.279 107.208 108.800 -0.521 0.000 2.341 77 G HA2 0.154 4.022 3.960 -0.190 0.000 0.299 77 G HA3 0.154 4.189 3.960 0.086 -0.024 0.299 77 G C -3.149 171.467 174.900 -0.473 0.000 1.274 77 G CA 0.613 45.545 45.100 -0.280 0.000 0.853 77 G HN -0.968 6.878 8.290 -0.740 0.000 0.493 78 E N -1.627 118.347 120.200 -0.377 0.000 2.259 78 E HA 0.700 4.909 4.350 -0.557 -0.194 0.257 78 E C -1.415 175.002 176.600 -0.305 0.000 0.998 78 E CA -2.189 53.856 56.400 -0.590 0.000 0.866 78 E CB 4.684 33.676 29.700 -1.180 0.000 1.220 78 E HN 0.518 8.641 8.360 -0.210 0.111 0.415 79 L N -1.027 120.119 121.223 -0.129 0.000 2.421 79 L HA 0.124 4.670 4.340 0.185 -0.095 0.263 79 L C -1.407 175.565 176.870 0.171 0.000 1.122 79 L CA -0.654 54.263 54.840 0.128 0.000 0.804 79 L CB 2.466 44.635 42.059 0.184 0.000 1.150 79 L HN 0.015 8.190 8.230 -0.091 0.000 0.457 80 H N 5.362 124.521 119.070 0.149 0.000 3.138 80 H HA 0.017 4.754 4.556 0.303 0.000 0.275 80 H C -1.159 174.249 175.328 0.133 0.000 0.997 80 H CA -0.445 55.724 56.048 0.202 0.000 1.460 80 H CB -0.144 29.743 29.762 0.208 0.000 1.524 80 H HN 0.262 8.758 8.280 0.361 0.000 0.532 81 P HA -0.292 4.075 4.420 -0.088 0.000 0.220 81 P C 0.972 178.368 177.300 0.160 0.000 1.144 81 P CA 2.168 65.340 63.100 0.120 0.000 0.800 81 P CB 0.073 31.834 31.700 0.102 0.000 0.772 82 D N -2.115 118.450 120.400 0.275 0.000 2.088 82 D HA -0.368 4.298 4.640 0.045 0.000 0.191 82 D C 1.313 177.601 176.300 -0.021 0.000 0.992 82 D CA 3.723 57.734 54.000 0.018 0.000 0.831 82 D CB -0.016 40.595 40.800 -0.315 0.000 0.973 82 D HN -0.424 8.329 8.370 0.717 0.047 0.447 83 D N -2.063 118.318 120.400 -0.032 0.000 2.323 83 D HA -0.097 4.532 4.640 -0.019 0.000 0.209 83 D C 1.309 177.622 176.300 0.021 0.000 0.973 83 D CA 1.491 55.487 54.000 -0.006 0.000 0.874 83 D CB 0.210 41.013 40.800 0.004 0.000 0.930 83 D HN -0.501 7.836 8.370 -0.054 0.000 0.521 84 R N -0.967 119.555 120.500 0.037 0.000 2.057 84 R HA -0.123 4.233 4.340 0.026 0.000 0.229 84 R C 0.652 176.944 176.300 -0.012 0.000 1.136 84 R CA 2.370 58.478 56.100 0.014 0.000 0.952 84 R CB 0.588 30.880 30.300 -0.013 0.000 0.848 84 R HN -0.380 7.791 8.270 0.064 0.137 0.430 85 S N -1.821 113.867 115.700 -0.019 0.000 2.356 85 S HA 0.038 4.495 4.470 -0.021 0.000 0.179 85 S C -0.326 174.270 174.600 -0.007 0.000 0.940 85 S CA 1.610 59.799 58.200 -0.019 0.000 0.955 85 S CB 1.398 64.583 63.200 -0.025 0.000 0.861 85 S HN -0.182 8.119 8.310 -0.014 0.000 0.527 86 K N 0.600 120.999 120.400 -0.002 0.000 2.536 86 K HA 0.103 4.421 4.320 -0.003 0.000 0.335 86 K C -0.204 176.397 176.600 0.002 0.000 1.390 86 K CA 0.397 56.684 56.287 -0.001 0.000 1.083 86 K CB 0.368 32.867 32.500 -0.001 0.000 1.416 86 K HN -0.023 8.228 8.250 0.001 0.000 0.509 87 I N 1.576 122.146 120.570 -0.001 0.000 3.078 87 I HA 0.258 4.433 4.170 0.008 0.000 0.296 87 I C -0.813 175.303 176.117 -0.001 0.000 1.195 87 I CA -2.872 58.429 61.300 0.001 0.000 1.542 87 I CB -2.232 35.765 38.000 -0.005 0.000 1.414 87 I HN 0.375 8.581 8.210 -0.006 0.000 0.598 88 A N 3.206 126.027 122.820 0.000 0.000 2.993 88 A HA -0.132 4.187 4.320 -0.002 0.000 0.281 88 A C -0.317 177.268 177.584 0.002 0.000 1.847 88 A CA -0.117 51.920 52.037 -0.000 0.000 1.470 88 A CB -1.270 17.730 19.000 0.000 0.000 1.028 88 A HN -0.536 7.525 8.150 0.001 0.089 0.604 89 K N 5.219 125.620 120.400 0.002 0.000 2.402 89 K HA -0.118 4.206 4.320 0.005 0.000 0.279 89 K C -1.853 174.749 176.600 0.003 0.000 1.082 89 K CA -0.710 55.579 56.287 0.003 0.000 1.080 89 K CB -0.706 31.796 32.500 0.003 0.000 0.899 89 K HN -0.364 7.853 8.250 -0.000 0.033 0.469 90 P HA -0.013 4.408 4.420 0.002 0.000 0.276 90 P C 0.432 177.734 177.300 0.003 0.000 1.264 90 P CA -0.220 62.882 63.100 0.003 0.000 0.815 90 P CB 0.503 32.205 31.700 0.004 0.000 1.121 91 S N -0.112 115.589 115.700 0.002 0.000 2.404 91 S HA -0.247 4.224 4.470 0.002 0.000 0.216 91 S C 0.642 175.244 174.600 0.003 0.000 1.039 91 S CA 2.314 60.516 58.200 0.002 0.000 1.062 91 S CB 0.296 63.497 63.200 0.002 0.000 1.046 91 S HN 0.092 8.403 8.310 0.002 0.000 0.415 92 E N -2.662 117.540 120.200 0.003 0.000 3.242 92 E HA 0.148 4.501 4.350 0.003 0.000 0.122 92 E C -1.932 174.670 176.600 0.003 0.000 0.893 92 E CA 0.058 56.459 56.400 0.003 0.000 1.520 92 E CB 0.200 29.901 29.700 0.003 0.000 1.004 92 E HN -0.041 8.320 8.360 0.003 0.000 0.373 93 T N -0.568 113.988 114.554 0.003 0.000 2.762 93 T HA 0.198 4.550 4.350 0.003 0.000 0.301 93 T C -0.699 174.003 174.700 0.003 0.000 1.299 93 T CA -0.483 61.619 62.100 0.003 0.000 1.005 93 T CB 0.934 69.804 68.868 0.003 0.000 1.377 93 T HN -0.474 7.768 8.240 0.003 0.000 0.504 94 L N 0.000 121.225 121.223 0.003 0.000 2.949 94 L HA 0.000 4.342 4.340 0.004 0.000 0.249 94 L CA 0.000 54.842 54.840 0.003 0.000 0.813 94 L CB 0.000 42.061 42.059 0.003 0.000 0.961 94 L HN 0.000 8.232 8.230 0.003 0.000 0.502