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 2kys_1_A DATA FIRST_RESID 1 DATA SEQUENCE GHSKMSDVKC TSVVLLSVLQ QLRVESSSKL WAQCVQLHND ILLAKDTTEA DATA SEQUENCE FEKMVSLLSV LLSMQGAVDI NRLCEEMLDN RATLQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.998 3.960 0.063 0.000 0.244 1 G C 0.000 174.970 174.900 0.117 0.000 0.946 1 G CA 0.000 45.140 45.100 0.066 0.000 0.502 2 H N 3.846 122.922 119.070 0.009 0.000 2.597 2 H HA 0.214 4.773 4.556 0.004 0.000 0.303 2 H C 0.490 175.821 175.328 0.005 0.000 1.057 2 H CA -0.998 55.053 56.048 0.005 0.000 1.261 2 H CB 0.427 30.191 29.762 0.003 0.000 1.397 2 H HN 0.061 8.452 8.280 0.184 0.000 0.461 3 S N 3.736 119.476 115.700 0.067 0.000 4.157 3 S HA -0.450 4.027 4.470 0.011 0.000 0.538 3 S C -0.515 174.090 174.600 0.008 0.000 1.476 3 S CA 1.978 60.172 58.200 -0.010 0.000 3.851 3 S CB -0.123 63.017 63.200 -0.100 0.000 1.659 3 S HN 0.530 8.927 8.310 0.146 0.000 0.454 4 K N -0.523 119.874 120.400 -0.004 0.000 2.308 4 K HA 0.236 4.569 4.320 0.022 0.000 0.268 4 K C -1.609 174.999 176.600 0.014 0.000 0.992 4 K CA -0.942 55.350 56.287 0.009 0.000 0.836 4 K CB 1.020 33.519 32.500 -0.001 0.000 1.507 4 K HN -0.229 8.003 8.250 -0.029 0.000 0.394 5 M N -0.559 119.053 119.600 0.020 0.000 2.802 5 M HA -0.006 4.496 4.480 0.036 0.000 0.335 5 M C 0.284 176.586 176.300 0.003 0.000 1.744 5 M CA 0.849 56.163 55.300 0.024 0.000 1.363 5 M CB -0.698 31.923 32.600 0.034 0.000 1.965 5 M HN 0.104 8.406 8.290 0.019 0.000 0.460 6 S N 7.962 123.657 115.700 -0.007 0.000 3.870 6 S HA -0.068 4.385 4.470 -0.029 0.000 0.198 6 S C -0.955 173.625 174.600 -0.033 0.000 1.336 6 S CA 0.852 59.037 58.200 -0.025 0.000 1.049 6 S CB -1.300 61.881 63.200 -0.031 0.000 1.412 6 S HN 0.390 8.701 8.310 0.002 0.000 0.448 7 D N -2.850 117.539 120.400 -0.019 0.000 2.812 7 D HA -0.324 4.315 4.640 -0.001 0.000 0.237 7 D C -0.897 175.372 176.300 -0.051 0.000 1.162 7 D CA 1.399 55.388 54.000 -0.018 0.000 0.740 7 D CB -0.465 40.327 40.800 -0.013 0.000 1.000 7 D HN -0.026 8.230 8.370 -0.008 0.108 0.416 8 V N -5.648 114.237 119.914 -0.049 0.000 2.154 8 V HA 0.240 4.192 4.120 -0.279 0.000 0.265 8 V C -0.733 175.374 176.094 0.022 0.000 1.293 8 V CA -0.019 62.191 62.300 -0.149 0.000 1.205 8 V CB -0.935 30.771 31.823 -0.196 0.000 1.306 8 V HN -0.156 8.034 8.190 -0.001 0.000 0.479 9 K N 4.171 124.580 120.400 0.014 0.000 2.792 9 K HA 0.146 4.589 4.320 0.205 0.000 0.207 9 K C -0.918 175.724 176.600 0.071 0.000 1.103 9 K CA -0.599 55.748 56.287 0.101 0.000 1.048 9 K CB -0.279 32.266 32.500 0.074 0.000 0.777 9 K HN -0.038 8.144 8.250 -0.045 0.041 0.468 10 C N -0.513 118.796 119.300 0.015 0.000 3.442 10 C HA -0.235 4.153 4.460 -0.119 0.000 0.288 10 C C 0.496 175.463 174.990 -0.040 0.000 1.238 10 C CA 0.405 59.416 59.018 -0.012 0.000 2.320 10 C CB -1.316 26.503 27.740 0.133 0.000 1.459 10 C HN 0.368 8.486 8.230 -0.075 0.067 0.544 11 T N 0.426 114.929 114.554 -0.085 0.000 2.505 11 T HA -0.331 3.999 4.350 -0.033 0.000 0.259 11 T C -0.454 174.180 174.700 -0.109 0.000 1.158 11 T CA 2.755 64.808 62.100 -0.079 0.000 1.190 11 T CB 0.522 69.353 68.868 -0.061 0.000 0.864 11 T HN 0.273 8.449 8.240 -0.107 0.000 0.413 12 S N 0.503 116.072 115.700 -0.220 0.000 2.532 12 S HA 0.229 4.627 4.470 -0.119 0.000 0.299 12 S C 0.551 175.046 174.600 -0.174 0.000 1.105 12 S CA -0.785 57.283 58.200 -0.220 0.000 1.018 12 S CB 2.814 65.773 63.200 -0.401 0.000 1.021 12 S HN -0.251 7.866 8.310 -0.322 0.000 0.483 13 V N 2.618 122.479 119.914 -0.089 0.000 2.688 13 V HA -0.289 3.805 4.120 -0.043 0.000 0.256 13 V C 0.465 176.523 176.094 -0.059 0.000 1.084 13 V CA 3.040 65.308 62.300 -0.053 0.000 1.103 13 V CB -0.468 31.341 31.823 -0.023 0.000 0.688 13 V HN 0.608 8.759 8.190 -0.065 0.000 0.480 14 V N -1.830 118.037 119.914 -0.079 0.000 2.688 14 V HA -0.356 3.749 4.120 -0.025 0.000 0.256 14 V C 1.478 177.535 176.094 -0.062 0.000 1.084 14 V CA 2.238 64.505 62.300 -0.054 0.000 1.103 14 V CB -1.382 30.421 31.823 -0.033 0.000 0.688 14 V HN -0.266 7.842 8.190 -0.091 0.028 0.480 15 L N -3.287 117.866 121.223 -0.116 0.000 2.130 15 L HA -0.090 4.219 4.340 -0.053 0.000 0.200 15 L C 2.467 179.308 176.870 -0.049 0.000 1.075 15 L CA 0.274 55.059 54.840 -0.091 0.000 0.768 15 L CB -1.126 40.841 42.059 -0.153 0.000 0.933 15 L HN -0.500 7.592 8.230 -0.174 0.034 0.451 16 L N -1.955 119.239 121.223 -0.048 0.000 2.046 16 L HA -0.509 3.847 4.340 0.028 0.000 0.208 16 L C 1.981 178.868 176.870 0.028 0.000 1.077 16 L CA 3.605 58.449 54.840 0.007 0.000 0.747 16 L CB -0.412 41.654 42.059 0.010 0.000 0.896 16 L HN -0.758 7.423 8.230 -0.083 0.000 0.432 17 S N -0.270 115.436 115.700 0.010 0.000 2.359 17 S HA -0.358 4.125 4.470 0.021 0.000 0.223 17 S C 1.926 176.537 174.600 0.019 0.000 1.039 17 S CA 4.251 62.459 58.200 0.014 0.000 1.042 17 S CB -0.138 63.065 63.200 0.005 0.000 0.915 17 S HN 0.199 8.505 8.310 -0.007 0.000 0.439 18 V N -3.685 116.236 119.914 0.013 0.000 3.078 18 V HA -0.223 3.907 4.120 0.016 0.000 0.265 18 V C 0.267 176.376 176.094 0.026 0.000 1.122 18 V CA 1.992 64.302 62.300 0.016 0.000 1.141 18 V CB -0.398 31.431 31.823 0.011 0.000 0.735 18 V HN -0.703 7.489 8.190 0.004 0.000 0.498 19 L N -4.692 116.554 121.223 0.038 0.000 2.200 19 L HA -0.097 4.273 4.340 0.051 0.000 0.200 19 L C 1.827 178.733 176.870 0.061 0.000 1.072 19 L CA 1.269 56.144 54.840 0.059 0.000 0.787 19 L CB 0.923 43.038 42.059 0.093 0.000 0.957 19 L HN -0.849 7.217 8.230 0.037 0.186 0.459 20 Q N -1.143 118.694 119.800 0.061 0.000 2.364 20 Q HA -0.321 4.049 4.340 0.049 0.000 0.207 20 Q C 1.811 177.830 176.000 0.031 0.000 0.970 20 Q CA 2.267 58.099 55.803 0.048 0.000 0.888 20 Q CB -0.522 28.245 28.738 0.049 0.000 0.951 20 Q HN -0.029 8.280 8.270 0.065 0.000 0.469 21 Q N -0.781 119.036 119.800 0.028 0.000 2.368 21 Q HA -0.222 4.128 4.340 0.018 0.000 0.210 21 Q C 0.335 176.346 176.000 0.020 0.000 0.982 21 Q CA 2.160 57.976 55.803 0.021 0.000 0.884 21 Q CB 0.328 29.078 28.738 0.019 0.000 0.933 21 Q HN -0.220 8.034 8.270 0.031 0.034 0.460 22 L N -2.035 119.202 121.223 0.023 0.000 3.405 22 L HA 0.160 4.510 4.340 0.017 0.000 0.176 22 L C 1.175 178.057 176.870 0.020 0.000 1.340 22 L CA 0.921 55.773 54.840 0.021 0.000 0.975 22 L CB 1.256 43.329 42.059 0.023 0.000 1.509 22 L HN -0.434 7.646 8.230 0.030 0.168 0.646 23 R N -3.629 116.886 120.500 0.025 0.000 2.464 23 R HA 0.088 4.437 4.340 0.015 0.000 0.282 23 R C -1.164 175.151 176.300 0.026 0.000 0.670 23 R CA -0.693 55.419 56.100 0.020 0.000 0.910 23 R CB -1.448 28.860 30.300 0.014 0.000 1.533 23 R HN -0.199 8.090 8.270 0.032 0.000 0.536 24 V N 2.011 121.952 119.914 0.044 0.000 3.061 24 V HA -0.172 3.988 4.120 0.066 0.000 0.306 24 V C -1.019 175.098 176.094 0.037 0.000 1.118 24 V CA 0.749 63.089 62.300 0.068 0.000 1.231 24 V CB 0.981 32.878 31.823 0.122 0.000 0.956 24 V HN -0.657 7.561 8.190 0.047 0.000 0.499 25 E N 5.926 126.147 120.200 0.036 0.000 2.165 25 E HA 0.294 4.608 4.350 -0.060 0.000 0.266 25 E C 0.008 176.564 176.600 -0.075 0.000 0.889 25 E CA -0.648 55.736 56.400 -0.028 0.000 0.756 25 E CB 1.222 30.914 29.700 -0.014 0.000 1.131 25 E HN 0.197 8.599 8.360 0.070 0.000 0.411 26 S N 7.477 123.002 115.700 -0.291 0.000 2.380 26 S HA -0.366 3.355 4.470 -1.249 0.000 0.229 26 S C 0.514 174.893 174.600 -0.368 0.000 1.043 26 S CA 2.658 60.454 58.200 -0.674 0.000 1.038 26 S CB -0.267 62.520 63.200 -0.688 0.000 0.872 26 S HN 0.734 8.886 8.310 -0.262 0.000 0.456 27 S N -0.114 115.471 115.700 -0.192 0.000 2.447 27 S HA -0.065 4.340 4.470 -0.107 0.000 0.233 27 S C -0.060 174.532 174.600 -0.014 0.000 1.006 27 S CA 0.917 59.060 58.200 -0.095 0.000 0.957 27 S CB 0.161 63.316 63.200 -0.075 0.000 0.773 27 S HN -0.265 7.925 8.310 -0.189 0.007 0.507 28 S N 1.101 116.816 115.700 0.024 0.000 2.451 28 S HA 0.225 4.724 4.470 0.048 0.000 0.301 28 S C 0.074 174.752 174.600 0.130 0.000 1.116 28 S CA -1.047 57.191 58.200 0.062 0.000 1.093 28 S CB 1.650 64.879 63.200 0.048 0.000 1.017 28 S HN -0.574 7.565 8.310 0.011 0.179 0.482 29 K N 6.056 126.526 120.400 0.117 0.000 2.242 29 K HA -0.383 4.047 4.320 0.184 0.000 0.206 29 K C 0.813 177.500 176.600 0.146 0.000 1.045 29 K CA 3.065 59.434 56.287 0.138 0.000 0.930 29 K CB -1.053 31.498 32.500 0.085 0.000 0.726 29 K HN 0.804 9.104 8.250 0.084 0.000 0.462 30 L N -0.298 121.001 121.223 0.126 0.000 2.034 30 L HA -0.373 4.010 4.340 0.071 0.000 0.217 30 L C 1.776 178.737 176.870 0.150 0.000 1.077 30 L CA 2.935 57.841 54.840 0.110 0.000 0.769 30 L CB -1.412 40.703 42.059 0.095 0.000 0.890 30 L HN -0.643 7.576 8.230 0.114 0.079 0.435 31 W N -1.107 120.196 121.300 0.005 0.000 2.315 31 W HA -0.540 4.121 4.660 0.001 0.000 0.323 31 W C 0.962 177.484 176.519 0.006 0.000 1.233 31 W CA 4.417 61.764 57.345 0.003 0.000 1.267 31 W CB -0.565 28.896 29.460 0.001 0.000 1.160 31 W HN -0.189 8.209 8.180 0.364 0.000 0.474 32 A N -2.850 119.944 122.820 -0.042 0.000 1.969 32 A HA -0.405 3.368 4.320 -0.912 0.000 0.218 32 A C 2.453 179.916 177.584 -0.201 0.000 1.169 32 A CA 2.802 54.623 52.037 -0.360 0.000 0.635 32 A CB -0.937 18.042 19.000 -0.035 0.000 0.810 32 A HN 0.056 8.452 8.150 0.410 0.000 0.445 33 Q N -2.620 117.143 119.800 -0.063 0.000 2.197 33 Q HA -0.313 4.012 4.340 -0.025 0.000 0.207 33 Q C 1.820 177.782 176.000 -0.064 0.000 0.984 33 Q CA 3.186 58.968 55.803 -0.036 0.000 0.869 33 Q CB -0.166 28.573 28.738 0.002 0.000 0.906 33 Q HN 0.421 8.515 8.270 0.010 0.182 0.426 34 C N -1.860 117.379 119.300 -0.101 0.000 2.564 34 C HA -0.034 4.398 4.460 -0.047 0.000 0.281 34 C C 1.459 176.365 174.990 -0.141 0.000 1.314 34 C CA 1.711 60.673 59.018 -0.093 0.000 1.706 34 C CB 0.365 28.058 27.740 -0.078 0.000 2.109 34 C HN -0.626 7.488 8.230 -0.130 0.039 0.502 35 V N 0.232 119.972 119.914 -0.291 0.000 2.252 35 V HA -0.518 3.433 4.120 -0.282 0.000 0.249 35 V C 2.054 178.032 176.094 -0.193 0.000 1.056 35 V CA 5.160 67.255 62.300 -0.342 0.000 1.022 35 V CB -0.051 31.367 31.823 -0.675 0.000 0.641 35 V HN -0.413 7.543 8.190 -0.389 0.000 0.445 36 Q N -1.482 118.207 119.800 -0.186 0.000 2.172 36 Q HA -0.215 4.076 4.340 -0.082 0.000 0.200 36 Q C 2.250 178.232 176.000 -0.029 0.000 0.964 36 Q CA 2.661 58.408 55.803 -0.095 0.000 0.855 36 Q CB -0.262 28.421 28.738 -0.092 0.000 0.918 36 Q HN -0.064 8.059 8.270 -0.245 0.000 0.444 37 L N 0.030 121.239 121.223 -0.024 0.000 2.201 37 L HA -0.360 3.974 4.340 -0.010 0.000 0.212 37 L C 1.315 178.202 176.870 0.028 0.000 1.105 37 L CA 2.006 56.845 54.840 -0.002 0.000 0.775 37 L CB -0.360 41.695 42.059 -0.007 0.000 0.913 37 L HN -0.771 7.299 8.230 -0.052 0.129 0.440 38 H N 0.108 119.145 119.070 -0.056 0.000 2.265 38 H HA -0.400 4.139 4.556 -0.027 0.000 0.293 38 H C 2.370 177.678 175.328 -0.034 0.000 1.089 38 H CA 4.329 60.352 56.048 -0.042 0.000 1.244 38 H CB -0.078 29.652 29.762 -0.054 0.000 1.355 38 H HN -0.438 7.897 8.280 0.117 0.015 0.485 39 N N -1.981 116.739 118.700 0.034 0.000 2.104 39 N HA -0.293 4.396 4.740 -0.085 0.000 0.190 39 N C 1.632 177.104 175.510 -0.062 0.000 1.024 39 N CA 3.202 56.233 53.050 -0.033 0.000 0.853 39 N CB -0.865 37.628 38.487 0.009 0.000 1.008 39 N HN -0.479 7.977 8.380 0.127 0.000 0.424 40 D N -0.072 120.304 120.400 -0.040 0.000 2.378 40 D HA -0.105 4.513 4.640 -0.037 0.000 0.222 40 D C 1.813 178.088 176.300 -0.041 0.000 0.980 40 D CA 2.498 56.476 54.000 -0.037 0.000 0.907 40 D CB -0.663 40.122 40.800 -0.026 0.000 0.899 40 D HN -0.325 7.947 8.370 -0.021 0.085 0.527 41 I N 0.168 120.701 120.570 -0.062 0.000 2.141 41 I HA -0.289 3.867 4.170 -0.024 0.000 0.236 41 I C 2.053 178.134 176.117 -0.060 0.000 1.071 41 I CA 2.258 63.524 61.300 -0.056 0.000 1.345 41 I CB -0.951 37.001 38.000 -0.081 0.000 1.066 41 I HN -0.330 7.641 8.210 -0.087 0.187 0.406 42 L N -2.319 118.845 121.223 -0.099 0.000 2.275 42 L HA -0.267 4.036 4.340 -0.062 0.000 0.215 42 L C 1.869 178.710 176.870 -0.049 0.000 1.119 42 L CA 2.554 57.348 54.840 -0.077 0.000 0.790 42 L CB -0.570 41.427 42.059 -0.102 0.000 0.919 42 L HN -0.691 7.448 8.230 -0.151 0.000 0.443 43 L N -4.411 116.784 121.223 -0.046 0.000 2.653 43 L HA 0.056 4.379 4.340 -0.029 0.000 0.231 43 L C -0.206 176.647 176.870 -0.027 0.000 1.153 43 L CA -1.262 53.557 54.840 -0.034 0.000 0.933 43 L CB -1.943 40.096 42.059 -0.034 0.000 1.175 43 L HN -0.150 8.014 8.230 -0.058 0.032 0.473 44 A N -1.034 121.772 122.820 -0.023 0.000 2.366 44 A HA -0.075 4.235 4.320 -0.016 0.000 0.250 44 A C 1.306 178.885 177.584 -0.008 0.000 1.099 44 A CA -0.058 51.971 52.037 -0.013 0.000 0.794 44 A CB 0.791 19.790 19.000 -0.002 0.000 1.056 44 A HN -0.422 7.522 8.150 -0.026 0.191 0.499 45 K N -0.024 120.374 120.400 -0.004 0.000 2.032 45 K HA -0.276 4.041 4.320 -0.005 0.000 0.209 45 K C -0.293 176.310 176.600 0.004 0.000 1.048 45 K CA 2.415 58.702 56.287 -0.001 0.000 0.927 45 K CB 0.089 32.590 32.500 0.002 0.000 0.712 45 K HN 0.524 8.772 8.250 -0.004 0.000 0.441 46 D N -5.938 114.470 120.400 0.013 0.000 2.895 46 D HA 0.262 4.909 4.640 0.012 0.000 0.320 46 D C 1.022 177.343 176.300 0.035 0.000 1.249 46 D CA -1.062 52.950 54.000 0.020 0.000 0.997 46 D CB 3.004 43.819 40.800 0.026 0.000 1.430 46 D HN -0.689 7.691 8.370 0.017 0.000 0.558 47 T N 1.659 116.238 114.554 0.042 0.000 2.639 47 T HA -0.266 4.116 4.350 0.052 0.000 0.261 47 T C 1.421 176.218 174.700 0.160 0.000 1.053 47 T CA 5.013 67.151 62.100 0.064 0.000 1.158 47 T CB -0.096 68.786 68.868 0.024 0.000 0.863 47 T HN 0.421 8.680 8.240 0.031 0.000 0.413 48 T N 1.101 115.758 114.554 0.171 0.000 2.684 48 T HA -0.343 4.344 4.350 0.561 0.000 0.267 48 T C 1.947 176.767 174.700 0.200 0.000 1.036 48 T CA 4.334 66.614 62.100 0.300 0.000 1.148 48 T CB -0.265 68.718 68.868 0.192 0.000 0.863 48 T HN 0.007 8.311 8.240 0.107 0.000 0.436 49 E N -1.578 118.673 120.200 0.086 0.000 2.418 49 E HA -0.181 4.152 4.350 -0.030 0.000 0.197 49 E C 0.678 177.284 176.600 0.011 0.000 1.026 49 E CA 1.430 57.839 56.400 0.015 0.000 0.862 49 E CB -0.182 29.523 29.700 0.008 0.000 0.799 49 E HN 0.399 8.808 8.360 0.081 0.000 0.518 50 A N -0.116 122.744 122.820 0.068 0.000 1.832 50 A HA -0.190 4.141 4.320 0.019 0.000 0.214 50 A C 1.840 179.471 177.584 0.078 0.000 1.204 50 A CA 2.705 54.779 52.037 0.062 0.000 0.606 50 A CB -0.003 19.040 19.000 0.072 0.000 0.849 50 A HN -0.272 7.747 8.150 0.122 0.204 0.445 51 F N -1.803 118.135 119.950 -0.021 0.000 2.365 51 F HA -0.201 4.314 4.527 -0.020 0.000 0.300 51 F C 1.385 177.179 175.800 -0.011 0.000 1.090 51 F CA 1.263 59.252 58.000 -0.017 0.000 1.408 51 F CB -0.575 38.416 39.000 -0.015 0.000 1.060 51 F HN -0.394 8.181 8.300 0.459 0.000 0.534 52 E N 0.034 119.803 120.200 -0.719 0.000 2.171 52 E HA -0.519 3.358 4.350 -0.788 0.000 0.197 52 E C 1.874 178.308 176.600 -0.277 0.000 0.997 52 E CA 3.691 59.752 56.400 -0.565 0.000 0.810 52 E CB -0.597 28.900 29.700 -0.337 0.000 0.738 52 E HN -0.069 8.000 8.360 -0.470 0.009 0.467 53 K N -2.687 117.618 120.400 -0.157 0.000 2.076 53 K HA -0.190 4.080 4.320 -0.083 0.000 0.204 53 K C 2.884 179.443 176.600 -0.069 0.000 1.051 53 K CA 2.754 58.990 56.287 -0.086 0.000 0.949 53 K CB -0.216 32.258 32.500 -0.044 0.000 0.726 53 K HN -0.156 7.873 8.250 -0.130 0.143 0.443 54 M N -1.106 118.465 119.600 -0.048 0.000 2.175 54 M HA -0.194 4.287 4.480 0.000 0.000 0.264 54 M C 1.528 177.818 176.300 -0.016 0.000 1.063 54 M CA 3.343 58.641 55.300 -0.004 0.000 1.119 54 M CB -0.663 31.965 32.600 0.047 0.000 1.377 54 M HN -0.862 7.314 8.290 -0.049 0.085 0.415 55 V N -1.548 118.327 119.914 -0.064 0.000 3.241 55 V HA -0.243 3.872 4.120 -0.008 0.000 0.269 55 V C 0.547 176.603 176.094 -0.064 0.000 1.151 55 V CA 2.398 64.660 62.300 -0.064 0.000 1.158 55 V CB -0.950 30.789 31.823 -0.140 0.000 0.764 55 V HN 0.145 8.258 8.190 -0.129 0.000 0.508 56 S N -0.837 114.823 115.700 -0.066 0.000 2.568 56 S HA 0.114 4.559 4.470 -0.043 0.000 0.232 56 S C -0.378 174.206 174.600 -0.026 0.000 0.975 56 S CA 1.553 59.724 58.200 -0.048 0.000 0.949 56 S CB 0.226 63.390 63.200 -0.059 0.000 0.829 56 S HN -0.385 7.668 8.310 -0.076 0.212 0.479 57 L N -1.746 119.468 121.223 -0.016 0.000 2.526 57 L HA 0.353 4.689 4.340 -0.006 0.000 0.210 57 L C 0.531 177.402 176.870 0.002 0.000 1.048 57 L CA 2.124 56.961 54.840 -0.005 0.000 0.852 57 L CB -0.404 41.654 42.059 -0.002 0.000 1.128 57 L HN -0.045 8.022 8.230 -0.016 0.153 0.482 58 L N -2.259 118.968 121.223 0.006 0.000 2.127 58 L HA -0.318 4.031 4.340 0.014 0.000 0.211 58 L C 1.763 178.638 176.870 0.009 0.000 1.089 58 L CA 3.990 58.837 54.840 0.012 0.000 0.757 58 L CB -1.192 40.878 42.059 0.019 0.000 0.899 58 L HN -0.554 7.679 8.230 0.006 0.000 0.434 59 S N -1.712 113.990 115.700 0.004 0.000 2.414 59 S HA -0.242 4.231 4.470 0.005 0.000 0.227 59 S C 1.968 176.569 174.600 0.002 0.000 1.022 59 S CA 3.011 61.212 58.200 0.002 0.000 0.958 59 S CB -0.281 62.917 63.200 -0.003 0.000 0.797 59 S HN -0.124 8.154 8.310 -0.001 0.032 0.493 60 V N 2.937 122.851 119.914 0.001 0.000 2.379 60 V HA -0.323 3.798 4.120 0.002 0.000 0.245 60 V C 1.480 177.579 176.094 0.009 0.000 1.044 60 V CA 3.120 65.422 62.300 0.003 0.000 1.036 60 V CB -0.036 31.787 31.823 0.001 0.000 0.664 60 V HN -0.512 7.563 8.190 -0.001 0.114 0.453 61 L N -0.432 120.798 121.223 0.011 0.000 1.988 61 L HA -0.171 4.248 4.340 0.019 -0.067 0.207 61 L C 2.818 179.697 176.870 0.015 0.000 1.071 61 L CA 2.044 56.893 54.840 0.015 0.000 0.744 61 L CB -1.800 40.269 42.059 0.017 0.000 0.893 61 L HN 0.178 8.414 8.230 0.009 0.000 0.433 62 L N -3.724 117.506 121.223 0.013 0.000 2.353 62 L HA -0.290 4.139 4.340 0.014 -0.080 0.220 62 L C 2.674 179.550 176.870 0.011 0.000 1.133 62 L CA 2.239 57.087 54.840 0.012 0.000 0.798 62 L CB -0.988 41.078 42.059 0.012 0.000 0.922 62 L HN 0.178 8.415 8.230 0.012 0.000 0.445 63 S N 0.696 116.402 115.700 0.009 0.000 2.357 63 S HA -0.240 4.235 4.470 0.007 0.000 0.221 63 S C 1.183 175.789 174.600 0.009 0.000 1.031 63 S CA 3.030 61.235 58.200 0.008 0.000 0.982 63 S CB 0.266 63.469 63.200 0.006 0.000 0.853 63 S HN -0.435 7.824 8.310 0.009 0.057 0.458 64 M N -1.474 118.133 119.600 0.012 0.000 2.349 64 M HA -0.014 4.473 4.480 0.012 0.000 0.266 64 M C 0.695 177.004 176.300 0.015 0.000 1.076 64 M CA 1.739 57.048 55.300 0.014 0.000 1.126 64 M CB 1.139 33.749 32.600 0.017 0.000 1.392 64 M HN -0.669 7.540 8.290 0.012 0.088 0.440 65 Q N -5.016 114.793 119.800 0.016 0.000 2.063 65 Q HA 0.135 4.484 4.340 0.015 0.000 0.234 65 Q C 0.684 176.693 176.000 0.015 0.000 0.748 65 Q CA -0.348 55.465 55.803 0.017 0.000 0.915 65 Q CB 2.071 30.822 28.738 0.022 0.000 1.188 65 Q HN 0.261 8.540 8.270 0.015 0.000 0.456 66 G N 1.847 110.655 108.800 0.014 0.000 2.350 66 G HA2 -0.406 3.635 3.960 0.012 0.000 0.298 66 G HA3 -0.406 3.561 3.960 0.011 0.000 0.298 66 G C -0.507 174.401 174.900 0.013 0.000 1.037 66 G CA 0.570 45.677 45.100 0.012 0.000 1.074 66 G HN -0.596 7.583 8.290 0.013 0.119 0.511 67 A N 0.235 123.064 122.820 0.015 0.000 2.296 67 A HA 0.062 4.458 4.320 0.015 -0.067 0.264 67 A C -0.424 177.169 177.584 0.014 0.000 1.097 67 A CA -0.610 51.437 52.037 0.015 0.000 0.811 67 A CB 1.287 20.297 19.000 0.017 0.000 1.072 67 A HN -0.475 7.684 8.150 0.015 0.000 0.495 68 V N -6.397 113.525 119.914 0.014 0.000 2.721 68 V HA 0.213 4.340 4.120 0.013 0.000 0.236 68 V C 1.583 177.685 176.094 0.014 0.000 1.116 68 V CA 1.541 63.849 62.300 0.013 0.000 1.148 68 V CB 0.973 32.803 31.823 0.011 0.000 0.886 68 V HN 0.608 9.192 8.190 0.014 -0.385 0.490 69 D N 1.258 121.667 120.400 0.014 0.000 2.368 69 D HA -0.123 4.525 4.640 0.014 0.000 0.250 69 D C 0.855 177.165 176.300 0.017 0.000 1.142 69 D CA 2.626 56.635 54.000 0.014 0.000 0.925 69 D CB -1.049 39.759 40.800 0.012 0.000 0.896 69 D HN -0.052 8.326 8.370 0.013 0.000 0.525 70 I N 0.165 120.746 120.570 0.019 0.000 2.830 70 I HA -0.267 3.916 4.170 0.021 0.000 0.263 70 I C -0.233 175.901 176.117 0.028 0.000 1.230 70 I CA 0.662 61.975 61.300 0.022 0.000 1.480 70 I CB 0.197 38.209 38.000 0.020 0.000 1.095 70 I HN -0.206 7.897 8.210 0.018 0.117 0.455 71 N N -0.868 117.848 118.700 0.027 0.000 2.424 71 N HA -0.129 4.634 4.740 0.038 0.000 0.178 71 N C 1.328 176.858 175.510 0.032 0.000 1.060 71 N CA 2.387 55.456 53.050 0.032 0.000 0.901 71 N CB 0.301 38.805 38.487 0.027 0.000 0.979 71 N HN -0.165 8.174 8.380 0.023 0.056 0.451 72 R N 0.354 120.871 120.500 0.028 0.000 2.080 72 R HA -0.325 4.031 4.340 0.026 0.000 0.236 72 R C 2.027 178.352 176.300 0.043 0.000 1.137 72 R CA 3.464 59.582 56.100 0.029 0.000 0.943 72 R CB -0.344 29.969 30.300 0.022 0.000 0.846 72 R HN -0.297 7.822 8.270 0.025 0.166 0.431 73 L N -3.661 117.593 121.223 0.052 0.000 2.042 73 L HA -0.313 4.092 4.340 0.108 0.000 0.210 73 L C 1.658 178.583 176.870 0.092 0.000 1.076 73 L CA 3.462 58.358 54.840 0.092 0.000 0.749 73 L CB -1.209 40.912 42.059 0.103 0.000 0.893 73 L HN -0.576 7.678 8.230 0.040 0.000 0.432 74 C N 0.430 119.771 119.300 0.069 0.000 2.413 74 C HA -0.425 4.076 4.460 0.070 0.000 0.277 74 C C 2.354 177.373 174.990 0.047 0.000 1.228 74 C CA 4.570 63.627 59.018 0.065 0.000 1.731 74 C CB -0.369 27.413 27.740 0.070 0.000 2.042 74 C HN -0.335 7.931 8.230 0.060 0.000 0.468 75 E N -4.091 116.130 120.200 0.036 0.000 2.478 75 E HA -0.190 4.165 4.350 0.009 0.000 0.198 75 E C 0.666 177.277 176.600 0.018 0.000 1.046 75 E CA 1.770 58.181 56.400 0.019 0.000 0.870 75 E CB -0.856 28.852 29.700 0.014 0.000 0.818 75 E HN -0.332 8.051 8.360 0.039 0.000 0.527 76 E N -0.007 120.214 120.200 0.035 0.000 2.022 76 E HA -0.165 4.201 4.350 0.027 0.000 0.190 76 E C 1.778 178.387 176.600 0.016 0.000 0.973 76 E CA 2.620 59.043 56.400 0.039 0.000 0.816 76 E CB 0.688 30.435 29.700 0.078 0.000 0.781 76 E HN -0.689 7.513 8.360 0.048 0.187 0.456 77 M N -1.770 117.832 119.600 0.004 0.000 2.296 77 M HA -0.230 4.182 4.480 -0.114 0.000 0.265 77 M C 2.375 178.641 176.300 -0.055 0.000 1.064 77 M CA 3.139 58.386 55.300 -0.089 0.000 1.109 77 M CB 0.248 32.710 32.600 -0.229 0.000 1.396 77 M HN 0.051 8.369 8.290 0.046 0.000 0.430 78 L N -0.070 121.144 121.223 -0.014 0.000 2.056 78 L HA -0.317 4.023 4.340 0.000 0.000 0.207 78 L C 1.311 178.163 176.870 -0.031 0.000 1.078 78 L CA 3.349 58.182 54.840 -0.011 0.000 0.749 78 L CB -0.484 41.572 42.059 -0.005 0.000 0.901 78 L HN 0.303 8.511 8.230 0.002 0.023 0.433 79 D N -1.910 118.474 120.400 -0.027 0.000 2.224 79 D HA -0.223 4.396 4.640 -0.035 0.000 0.205 79 D C 2.215 178.499 176.300 -0.026 0.000 0.965 79 D CA 3.122 57.106 54.000 -0.027 0.000 0.852 79 D CB -0.391 40.398 40.800 -0.018 0.000 0.947 79 D HN -0.454 7.905 8.370 -0.018 0.000 0.494 80 N N -1.845 116.838 118.700 -0.028 0.000 2.463 80 N HA -0.109 4.618 4.740 -0.022 0.000 0.181 80 N C 0.944 176.432 175.510 -0.036 0.000 1.078 80 N CA 1.719 54.751 53.050 -0.030 0.000 0.902 80 N CB 0.613 39.078 38.487 -0.037 0.000 0.970 80 N HN -0.512 7.687 8.380 -0.032 0.161 0.451 81 R N 0.226 120.703 120.500 -0.037 0.000 2.066 81 R HA -0.073 4.248 4.340 -0.032 0.000 0.224 81 R C 1.514 177.798 176.300 -0.027 0.000 1.122 81 R CA 2.458 58.540 56.100 -0.031 0.000 0.974 81 R CB 0.331 30.617 30.300 -0.023 0.000 0.871 81 R HN -0.559 7.516 8.270 -0.037 0.172 0.435 82 A N -0.654 122.148 122.820 -0.031 0.000 1.972 82 A HA -0.158 4.141 4.320 -0.033 0.000 0.219 82 A C 1.834 179.402 177.584 -0.026 0.000 1.169 82 A CA 2.999 55.016 52.037 -0.034 0.000 0.635 82 A CB -0.813 18.160 19.000 -0.045 0.000 0.810 82 A HN 0.119 8.248 8.150 -0.035 0.000 0.446 83 T N -0.426 114.114 114.554 -0.023 0.000 2.977 83 T HA -0.244 4.095 4.350 -0.018 0.000 0.271 83 T C 0.918 175.608 174.700 -0.016 0.000 1.105 83 T CA 2.700 64.789 62.100 -0.018 0.000 1.116 83 T CB -0.089 68.769 68.868 -0.016 0.000 0.878 83 T HN -0.545 7.666 8.240 -0.025 0.014 0.509 84 L N -0.517 120.696 121.223 -0.017 0.000 2.607 84 L HA 0.095 4.427 4.340 -0.013 0.000 0.228 84 L C -0.622 176.240 176.870 -0.013 0.000 1.123 84 L CA 0.044 54.875 54.840 -0.015 0.000 0.890 84 L CB 0.483 42.533 42.059 -0.016 0.000 1.103 84 L HN -0.224 7.807 8.230 -0.020 0.186 0.468 85 Q N 0.000 119.791 119.800 -0.015 0.000 2.315 85 Q HA 0.000 4.333 4.340 -0.011 0.000 0.214 85 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 85 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 85 Q HN 0.000 8.078 8.270 -0.017 0.182 0.481