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 2jw2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHHHHHHSSG LVPRGSQEIE AKEACDWLRA AGFPQYAQLY EDSQFPINIV DATA SEQUENCE AVKNDHDFLE KDLVEPLCRR LNTLNKCASM K 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 M HA 0.000 4.401 4.480 -0.132 0.000 0.227 1 M C 0.000 176.257 176.300 -0.072 0.000 1.140 1 M CA 0.000 55.224 55.300 -0.126 0.000 0.988 1 M CB 0.000 32.473 32.600 -0.211 0.000 1.302 2 H N 3.759 122.809 119.070 -0.034 0.000 2.745 2 H HA 0.091 4.536 4.556 -0.184 0.000 0.373 2 H C 0.555 175.946 175.328 0.104 0.000 1.226 2 H CA 0.664 56.698 56.048 -0.025 0.000 1.435 2 H CB 1.458 31.282 29.762 0.105 0.000 1.461 2 H HN 0.075 8.490 8.280 0.225 0.000 0.616 3 H N -1.238 117.918 119.070 0.143 0.000 2.518 3 H HA -0.096 4.449 4.556 -0.019 0.000 0.289 3 H C 0.838 176.134 175.328 -0.053 0.000 1.051 3 H CA 0.984 57.055 56.048 0.039 0.000 1.280 3 H CB -0.486 29.292 29.762 0.027 0.000 1.380 3 H HN 0.281 8.154 8.280 -0.678 0.000 0.566 4 H N 1.785 121.119 119.070 0.441 0.000 2.966 4 H HA 0.005 4.551 4.556 -0.018 0.000 0.217 4 H C -1.109 174.100 175.328 -0.198 0.000 1.906 4 H CA 0.481 56.567 56.048 0.064 0.000 1.351 4 H CB -2.034 27.823 29.762 0.159 0.000 1.722 4 H HN 0.085 9.032 8.280 1.198 0.051 0.562 5 H N 1.998 120.659 119.070 -0.681 0.000 3.018 5 H HA 0.254 4.634 4.556 -0.294 0.000 0.334 5 H C -1.653 173.273 175.328 -0.671 0.000 0.983 5 H CA -0.060 55.684 56.048 -0.506 0.000 1.363 5 H CB 1.337 30.996 29.762 -0.172 0.000 1.668 5 H HN -0.252 7.547 8.280 -0.679 0.073 0.513 6 H N 2.788 121.870 119.070 0.020 0.000 2.917 6 H HA 0.253 4.871 4.556 0.103 0.000 0.299 6 H C -1.227 174.191 175.328 0.150 0.000 1.418 6 H CA -0.855 55.255 56.048 0.103 0.000 1.138 6 H CB 1.216 31.045 29.762 0.112 0.000 1.830 6 H HN 0.106 8.284 8.280 -0.169 0.000 0.514 7 H N -0.897 118.270 119.070 0.162 0.000 3.036 7 H HA 0.445 5.035 4.556 0.056 0.000 0.295 7 H C -1.069 174.275 175.328 0.027 0.000 1.124 7 H CA -0.667 55.423 56.048 0.069 0.000 1.507 7 H CB -0.305 29.489 29.762 0.053 0.000 1.591 7 H HN 0.257 9.173 8.280 1.059 0.000 0.510 8 S N 4.778 120.464 115.700 -0.022 0.000 2.672 8 S HA 0.185 4.550 4.470 -0.174 0.000 0.276 8 S C -0.251 174.278 174.600 -0.118 0.000 1.207 8 S CA -0.378 57.752 58.200 -0.117 0.000 1.002 8 S CB 0.900 64.041 63.200 -0.098 0.000 0.998 8 S HN 0.327 8.656 8.310 0.032 0.000 0.542 9 S N 0.210 115.838 115.700 -0.121 0.000 2.706 9 S HA 0.171 4.597 4.470 -0.072 0.000 0.270 9 S C -0.185 174.369 174.600 -0.076 0.000 1.163 9 S CA -0.062 58.081 58.200 -0.094 0.000 1.042 9 S CB 1.125 64.258 63.200 -0.112 0.000 1.079 9 S HN -0.047 8.189 8.310 -0.124 0.000 0.474 10 G N 3.619 112.383 108.800 -0.059 0.000 2.527 10 G HA2 0.015 3.944 3.960 -0.052 0.000 0.279 10 G HA3 0.015 3.949 3.960 -0.043 0.000 0.279 10 G C -1.485 173.386 174.900 -0.048 0.000 1.374 10 G CA -0.425 44.645 45.100 -0.050 0.000 1.053 10 G HN 0.078 8.336 8.290 -0.053 0.000 0.539 11 L N -1.347 119.851 121.223 -0.041 0.000 2.562 11 L HA 0.251 4.566 4.340 -0.042 0.000 0.266 11 L C -1.342 175.508 176.870 -0.033 0.000 0.949 11 L CA 0.106 54.923 54.840 -0.039 0.000 0.879 11 L CB 2.552 44.588 42.059 -0.038 0.000 1.278 11 L HN -0.042 8.166 8.230 -0.038 0.000 0.404 12 V N 5.358 125.252 119.914 -0.033 0.000 2.405 12 V HA 0.417 4.522 4.120 -0.026 0.000 0.253 12 V C -1.198 174.878 176.094 -0.029 0.000 0.963 12 V CA -2.846 59.437 62.300 -0.028 0.000 1.003 12 V CB 0.961 32.767 31.823 -0.027 0.000 1.251 12 V HN 0.236 8.405 8.190 -0.036 0.000 0.520 13 P HA 0.138 4.539 4.420 -0.032 0.000 0.212 13 P C -0.599 176.688 177.300 -0.022 0.000 1.171 13 P CA 0.459 63.543 63.100 -0.027 0.000 0.892 13 P CB 0.557 32.243 31.700 -0.024 0.000 0.769 14 R N 1.537 122.027 120.500 -0.017 0.000 2.723 14 R HA -0.422 3.911 4.340 -0.012 0.000 0.358 14 R C 0.173 176.465 176.300 -0.015 0.000 0.966 14 R CA 1.477 57.569 56.100 -0.013 0.000 1.022 14 R CB -0.858 29.435 30.300 -0.011 0.000 0.945 14 R HN 0.040 8.299 8.270 -0.017 0.000 0.420 15 G N 5.309 114.100 108.800 -0.015 0.000 3.358 15 G HA2 -0.027 3.925 3.960 -0.013 0.000 0.106 15 G HA3 -0.027 3.923 3.960 -0.017 0.000 0.106 15 G C 0.285 175.175 174.900 -0.018 0.000 1.614 15 G CA 0.620 45.710 45.100 -0.016 0.000 1.046 15 G HN -0.160 8.121 8.290 -0.016 0.000 0.320 16 S N 3.813 119.500 115.700 -0.023 0.000 2.561 16 S HA -0.085 4.371 4.470 -0.023 0.000 0.225 16 S C 1.545 176.127 174.600 -0.031 0.000 0.977 16 S CA 1.631 59.815 58.200 -0.026 0.000 0.926 16 S CB -0.322 62.859 63.200 -0.031 0.000 0.769 16 S HN 0.020 8.316 8.310 -0.024 0.000 0.533 17 Q N 2.119 121.901 119.800 -0.028 0.000 2.290 17 Q HA -0.446 3.871 4.340 -0.038 0.000 0.211 17 Q C 1.846 177.825 176.000 -0.035 0.000 0.991 17 Q CA 3.472 59.256 55.803 -0.031 0.000 0.893 17 Q CB -0.419 28.307 28.738 -0.019 0.000 0.913 17 Q HN -0.204 8.053 8.270 -0.025 -0.001 0.428 18 E N -0.830 119.354 120.200 -0.026 0.000 2.006 18 E HA -0.313 4.024 4.350 -0.022 0.000 0.192 18 E C 2.190 178.768 176.600 -0.036 0.000 0.993 18 E CA 2.855 59.241 56.400 -0.024 0.000 0.808 18 E CB -0.748 28.944 29.700 -0.013 0.000 0.764 18 E HN -0.700 7.606 8.360 -0.022 0.041 0.449 19 I N 0.118 120.669 120.570 -0.031 0.000 2.361 19 I HA -0.321 3.832 4.170 -0.028 0.000 0.251 19 I C 2.596 178.685 176.117 -0.046 0.000 1.133 19 I CA 2.563 63.844 61.300 -0.032 0.000 1.413 19 I CB -0.540 37.446 38.000 -0.024 0.000 1.073 19 I HN -0.648 7.547 8.210 -0.026 0.000 0.424 20 E N -0.548 119.619 120.200 -0.055 0.000 2.106 20 E HA -0.315 3.993 4.350 -0.070 0.000 0.192 20 E C 2.283 178.827 176.600 -0.094 0.000 0.984 20 E CA 3.002 59.360 56.400 -0.070 0.000 0.806 20 E CB -0.337 29.322 29.700 -0.069 0.000 0.750 20 E HN 0.495 8.698 8.360 -0.048 0.128 0.458 21 A N 1.088 123.842 122.820 -0.111 0.000 1.835 21 A HA -0.391 3.797 4.320 -0.220 0.000 0.215 21 A C 1.802 179.224 177.584 -0.269 0.000 1.199 21 A CA 3.470 55.385 52.037 -0.202 0.000 0.615 21 A CB -0.811 18.085 19.000 -0.173 0.000 0.838 21 A HN 0.297 8.195 8.150 -0.084 0.201 0.444 22 K N -2.452 117.841 120.400 -0.179 0.000 2.113 22 K HA -0.391 3.805 4.320 -0.205 0.000 0.208 22 K C 2.877 179.422 176.600 -0.092 0.000 1.047 22 K CA 3.408 59.610 56.287 -0.142 0.000 0.928 22 K CB -0.353 32.113 32.500 -0.058 0.000 0.716 22 K HN -0.558 7.618 8.250 -0.124 0.000 0.446 23 E N -1.014 119.154 120.200 -0.053 0.000 2.028 23 E HA -0.206 4.174 4.350 0.050 0.000 0.190 23 E C 2.103 178.745 176.600 0.070 0.000 0.984 23 E CA 2.391 58.803 56.400 0.020 0.000 0.800 23 E CB -0.148 29.559 29.700 0.011 0.000 0.758 23 E HN -0.589 7.716 8.360 -0.067 0.015 0.448 24 A N 0.079 122.899 122.820 -0.001 0.000 1.929 24 A HA -0.388 3.990 4.320 0.095 0.000 0.221 24 A C 2.041 179.718 177.584 0.156 0.000 1.211 24 A CA 3.718 55.790 52.037 0.058 0.000 0.657 24 A CB -0.927 18.053 19.000 -0.033 0.000 0.827 24 A HN 0.882 8.869 8.150 -0.060 0.128 0.462 25 C N -3.941 115.336 119.300 -0.039 0.000 2.475 25 C HA -0.297 4.263 4.460 0.166 0.000 0.279 25 C C 1.239 176.294 174.990 0.109 0.000 1.322 25 C CA 2.945 61.965 59.018 0.004 0.000 1.734 25 C CB -1.208 26.359 27.740 -0.288 0.000 2.005 25 C HN -0.274 7.838 8.230 -0.197 -0.000 0.495 26 D N 0.607 121.056 120.400 0.082 0.000 2.347 26 D HA -0.145 4.540 4.640 0.074 0.000 0.215 26 D C 1.389 177.775 176.300 0.144 0.000 0.976 26 D CA 2.975 57.031 54.000 0.093 0.000 0.884 26 D CB 0.268 41.106 40.800 0.063 0.000 0.915 26 D HN -0.528 7.770 8.370 0.034 0.092 0.526 27 W N 0.274 121.590 121.300 0.027 0.000 2.525 27 W HA -0.213 4.460 4.660 0.021 0.000 0.288 27 W C 0.693 177.256 176.519 0.074 0.000 1.200 27 W CA 3.995 61.362 57.345 0.037 0.000 1.349 27 W CB 0.703 30.182 29.460 0.032 0.000 1.102 27 W HN 0.505 8.639 8.180 0.340 0.250 0.558 28 L N -1.539 119.849 121.223 0.276 0.000 2.129 28 L HA -0.623 3.767 4.340 0.084 0.000 0.212 28 L C 1.975 178.811 176.870 -0.057 0.000 1.087 28 L CA 3.930 58.870 54.840 0.168 0.000 0.757 28 L CB -0.645 41.666 42.059 0.420 0.000 0.896 28 L HN -0.285 8.218 8.230 0.455 0.000 0.434 29 R N -2.585 117.892 120.500 -0.038 0.000 2.119 29 R HA -0.236 4.151 4.340 -0.050 -0.076 0.222 29 R C 1.799 177.966 176.300 -0.222 0.000 1.088 29 R CA 2.763 58.815 56.100 -0.081 0.000 0.984 29 R CB -0.432 29.861 30.300 -0.011 0.000 0.884 29 R HN -0.540 7.732 8.270 0.038 0.020 0.447 30 A N -1.823 120.813 122.820 -0.308 0.000 2.072 30 A HA 0.032 4.201 4.320 -0.250 0.000 0.216 30 A C 0.929 178.167 177.584 -0.577 0.000 1.156 30 A CA 1.496 53.317 52.037 -0.360 0.000 0.701 30 A CB -0.839 17.995 19.000 -0.277 0.000 0.816 30 A HN -0.746 7.125 8.150 -0.276 0.113 0.458 31 A N -2.887 119.370 122.820 -0.939 0.000 1.929 31 A HA -0.115 3.663 4.320 -0.904 0.000 0.216 31 A C 0.578 177.580 177.584 -0.969 0.000 1.176 31 A CA 1.323 52.707 52.037 -1.088 0.000 0.628 31 A CB 0.916 18.927 19.000 -1.648 0.000 0.816 31 A HN 0.296 7.649 8.150 -0.949 0.228 0.444 32 G N -4.843 103.355 108.800 -1.003 0.000 2.174 32 G HA2 -0.155 3.454 3.960 -0.584 0.000 0.140 32 G HA3 -0.155 3.081 3.960 -1.206 0.000 0.140 32 G C -1.226 172.960 174.900 -1.190 0.000 1.031 32 G CA -0.289 44.172 45.100 -1.065 0.000 0.728 32 G HN -0.672 7.168 8.290 -0.751 0.000 0.496 33 F N -2.297 117.667 119.950 0.023 0.000 2.794 33 F HA 0.579 5.220 4.527 0.190 0.000 0.353 33 F C -2.380 173.513 175.800 0.154 0.000 1.371 33 F CA -3.350 54.755 58.000 0.175 0.000 1.173 33 F CB -0.152 39.062 39.000 0.357 0.000 1.693 33 F HN 0.190 8.193 8.300 -0.495 0.000 0.606 34 P HA -0.048 4.463 4.420 0.153 0.000 0.237 34 P C 0.751 178.140 177.300 0.149 0.000 1.178 34 P CA 1.137 64.317 63.100 0.133 0.000 0.766 34 P CB 0.267 31.998 31.700 0.051 0.000 0.876 35 Q N -1.011 118.857 119.800 0.113 0.000 2.119 35 Q HA -0.246 4.098 4.340 0.006 0.000 0.201 35 Q C 1.294 177.297 176.000 0.005 0.000 0.972 35 Q CA 2.808 58.606 55.803 -0.008 0.000 0.847 35 Q CB -1.020 27.621 28.738 -0.162 0.000 0.903 35 Q HN 0.321 8.608 8.270 0.154 0.076 0.433 36 Y N -1.079 119.343 120.300 0.204 0.000 2.109 36 Y HA -0.337 4.258 4.550 0.076 0.000 0.285 36 Y C 1.981 178.078 175.900 0.330 0.000 1.131 36 Y CA 2.947 61.143 58.100 0.161 0.000 1.121 36 Y CB -0.284 38.253 38.460 0.127 0.000 0.987 36 Y HN -0.766 7.666 8.280 0.254 0.000 0.495 37 A N -1.715 121.459 122.820 0.590 0.000 1.903 37 A HA -0.469 4.359 4.320 0.846 0.000 0.219 37 A C 2.460 180.345 177.584 0.502 0.000 1.191 37 A CA 3.148 55.544 52.037 0.599 0.000 0.638 37 A CB -1.153 18.061 19.000 0.356 0.000 0.823 37 A HN 0.092 8.562 8.150 0.534 0.000 0.451 38 Q N -2.253 117.742 119.800 0.325 0.000 2.290 38 Q HA -0.352 4.409 4.340 0.190 -0.306 0.211 38 Q C 2.634 178.791 176.000 0.261 0.000 0.991 38 Q CA 2.981 58.920 55.803 0.226 0.000 0.893 38 Q CB -0.457 28.363 28.738 0.137 0.000 0.913 38 Q HN -0.512 7.924 8.270 0.281 0.002 0.428 39 L N -2.150 119.311 121.223 0.397 0.000 2.156 39 L HA -0.274 4.218 4.340 0.253 0.000 0.208 39 L C 1.683 178.860 176.870 0.512 0.000 1.095 39 L CA 1.946 57.037 54.840 0.418 0.000 0.770 39 L CB -0.493 41.808 42.059 0.403 0.000 0.914 39 L HN 0.407 8.735 8.230 0.464 0.181 0.439 40 Y N 0.971 121.531 120.300 0.433 0.000 2.040 40 Y HA -0.553 3.760 4.550 -0.394 0.000 0.275 40 Y C 2.146 178.021 175.900 -0.042 0.000 1.171 40 Y CA 3.641 61.621 58.100 -0.200 0.000 1.123 40 Y CB -0.383 37.727 38.460 -0.583 0.000 0.963 40 Y HN 0.506 9.211 8.280 0.921 0.127 0.493 41 E N -1.771 118.329 120.200 -0.166 0.000 2.209 41 E HA -0.323 3.744 4.350 -0.472 0.000 0.196 41 E C 0.897 177.396 176.600 -0.168 0.000 0.993 41 E CA 2.715 58.970 56.400 -0.242 0.000 0.819 41 E CB -0.612 29.069 29.700 -0.032 0.000 0.745 41 E HN -0.098 8.342 8.360 0.134 0.000 0.477 42 D N -2.967 117.404 120.400 -0.048 0.000 2.305 42 D HA 0.077 4.702 4.640 -0.026 0.000 0.206 42 D C 0.251 176.542 176.300 -0.014 0.000 0.974 42 D CA 0.325 54.321 54.000 -0.007 0.000 0.871 42 D CB 0.172 41.008 40.800 0.060 0.000 0.947 42 D HN -0.420 7.793 8.370 0.032 0.177 0.516 43 S N -4.337 111.347 115.700 -0.028 0.000 2.931 43 S HA -0.377 4.109 4.470 -0.044 -0.042 0.271 43 S C -0.331 174.348 174.600 0.131 0.000 1.309 43 S CA 1.944 60.145 58.200 0.002 0.000 1.181 43 S CB -1.610 61.566 63.200 -0.040 0.000 1.435 43 S HN -0.070 8.030 8.310 -0.050 0.181 0.670 44 Q N -1.596 118.315 119.800 0.185 0.000 2.253 44 Q HA 0.034 4.452 4.340 0.130 0.000 0.210 44 Q C 0.457 176.607 176.000 0.250 0.000 0.907 44 Q CA 0.064 55.973 55.803 0.176 0.000 0.948 44 Q CB -0.326 28.489 28.738 0.128 0.000 1.033 44 Q HN -0.577 7.740 8.270 0.185 0.064 0.471 45 F N 1.362 121.379 119.950 0.111 0.000 2.075 45 F HA -0.102 4.523 4.527 0.163 0.000 0.297 45 F C -1.384 174.475 175.800 0.099 0.000 1.113 45 F CA 2.718 60.802 58.000 0.140 0.000 1.218 45 F CB -1.642 37.471 39.000 0.189 0.000 0.984 45 F HN -0.059 8.410 8.300 0.488 0.124 0.472 46 P HA -0.059 4.430 4.420 0.115 0.000 0.269 46 P C -1.549 175.794 177.300 0.073 0.000 1.252 46 P CA 0.370 63.548 63.100 0.130 0.000 0.780 46 P CB -0.747 31.026 31.700 0.121 0.000 0.829 47 I N -2.093 118.498 120.570 0.035 0.000 3.171 47 I HA 0.193 4.380 4.170 0.028 0.000 0.312 47 I C -1.721 174.398 176.117 0.003 0.000 1.402 47 I CA -1.471 59.842 61.300 0.021 0.000 0.926 47 I CB 2.647 40.661 38.000 0.022 0.000 1.320 47 I HN -0.791 7.433 8.210 0.023 0.000 0.522 48 N N 0.635 119.339 118.700 0.006 0.000 2.374 48 N HA -0.159 4.580 4.740 -0.002 0.000 0.298 48 N C 0.349 175.850 175.510 -0.016 0.000 1.273 48 N CA 0.351 53.401 53.050 -0.000 0.000 1.093 48 N CB -1.950 36.542 38.487 0.009 0.000 1.486 48 N HN 0.256 8.644 8.380 0.014 0.000 0.488 49 I N 3.012 123.561 120.570 -0.035 0.000 2.069 49 I HA -0.589 3.521 4.170 -0.100 0.000 0.237 49 I C 1.627 177.704 176.117 -0.067 0.000 1.053 49 I CA 3.629 64.886 61.300 -0.072 0.000 1.311 49 I CB -0.045 37.910 38.000 -0.076 0.000 1.030 49 I HN -0.187 7.998 8.210 -0.026 0.009 0.398 50 V N -0.599 119.286 119.914 -0.049 0.000 2.313 50 V HA -0.500 3.583 4.120 -0.060 0.000 0.253 50 V C 1.330 177.411 176.094 -0.022 0.000 1.070 50 V CA 4.037 66.312 62.300 -0.042 0.000 1.057 50 V CB -0.477 31.330 31.823 -0.028 0.000 0.653 50 V HN -0.191 7.974 8.190 -0.041 0.000 0.450 51 A N -3.759 119.059 122.820 -0.003 0.000 2.066 51 A HA -0.102 4.237 4.320 0.031 0.000 0.218 51 A C 2.085 179.695 177.584 0.043 0.000 1.157 51 A CA 2.565 54.616 52.037 0.023 0.000 0.670 51 A CB -0.868 18.146 19.000 0.024 0.000 0.804 51 A HN 0.096 8.237 8.150 -0.007 0.005 0.453 52 V N 0.032 119.960 119.914 0.023 0.000 2.331 52 V HA -0.413 3.786 4.120 0.131 0.000 0.242 52 V C 1.323 177.440 176.094 0.039 0.000 1.034 52 V CA 3.488 65.828 62.300 0.066 0.000 1.027 52 V CB -0.134 31.704 31.823 0.025 0.000 0.667 52 V HN 0.168 8.159 8.190 -0.009 0.194 0.457 53 K N -3.082 117.265 120.400 -0.089 0.000 2.293 53 K HA -0.391 3.780 4.320 -0.249 0.000 0.204 53 K C 1.252 177.806 176.600 -0.078 0.000 1.045 53 K CA 3.335 59.529 56.287 -0.156 0.000 0.933 53 K CB -0.589 31.806 32.500 -0.176 0.000 0.736 53 K HN 0.181 8.368 8.250 -0.106 0.000 0.463 54 N N -5.005 113.717 118.700 0.036 0.000 2.439 54 N HA -0.049 4.809 4.740 0.198 0.000 0.176 54 N C 0.184 175.886 175.510 0.319 0.000 1.029 54 N CA 1.352 54.525 53.050 0.204 0.000 0.886 54 N CB 0.972 39.557 38.487 0.165 0.000 1.057 54 N HN -0.787 7.453 8.380 0.027 0.156 0.437 55 D N -0.438 120.077 120.400 0.192 0.000 2.205 55 D HA -0.312 4.400 4.640 0.120 0.000 0.190 55 D C 0.777 177.208 176.300 0.218 0.000 1.002 55 D CA 2.884 56.985 54.000 0.170 0.000 0.848 55 D CB 0.530 41.425 40.800 0.158 0.000 0.975 55 D HN -0.295 7.960 8.370 0.141 0.199 0.449 56 H N -1.050 118.118 119.070 0.163 0.000 2.317 56 H HA 0.095 4.690 4.556 0.066 0.000 0.291 56 H C 0.102 175.543 175.328 0.188 0.000 0.999 56 H CA 0.434 56.553 56.048 0.117 0.000 1.336 56 H CB 2.047 31.812 29.762 0.005 0.000 1.485 56 H HN -0.661 7.817 8.280 0.329 0.000 0.597 57 D N 2.012 122.065 120.400 -0.579 0.000 2.899 57 D HA -0.227 3.577 4.640 -1.394 0.000 0.254 57 D C -0.891 175.253 176.300 -0.261 0.000 1.320 57 D CA 1.286 54.824 54.000 -0.771 0.000 0.929 57 D CB -0.001 40.441 40.800 -0.598 0.000 1.148 57 D HN -0.387 7.886 8.370 -0.161 0.000 0.571 58 F N 0.319 120.068 119.950 -0.336 0.000 2.974 58 F HA -0.022 4.439 4.527 -0.109 0.000 0.357 58 F C -0.873 174.907 175.800 -0.033 0.000 1.114 58 F CA -0.344 57.587 58.000 -0.114 0.000 1.099 58 F CB 1.959 40.941 39.000 -0.029 0.000 1.205 58 F HN -0.357 7.820 8.300 -0.205 0.000 0.535 59 L N 1.234 122.515 121.223 0.097 0.000 2.260 59 L HA 0.116 4.564 4.340 0.179 0.000 0.289 59 L C -0.930 176.025 176.870 0.141 0.000 1.057 59 L CA 0.011 54.963 54.840 0.187 0.000 0.811 59 L CB 0.123 42.392 42.059 0.349 0.000 1.184 59 L HN -0.509 7.700 8.230 -0.035 0.000 0.429 60 E N 1.403 121.658 120.200 0.093 0.000 7.494 60 E HA -0.359 4.020 4.350 0.049 0.000 0.452 60 E C -0.516 176.095 176.600 0.018 0.000 0.340 60 E CA 0.430 56.870 56.400 0.066 0.000 0.626 60 E CB 0.747 30.509 29.700 0.104 0.000 0.958 60 E HN 0.166 8.583 8.360 0.094 0.000 0.286 61 K N 4.278 124.670 120.400 -0.013 0.000 2.217 61 K HA -0.217 4.041 4.320 -0.105 0.000 0.202 61 K C 0.925 177.519 176.600 -0.009 0.000 1.051 61 K CA 2.425 58.682 56.287 -0.050 0.000 0.952 61 K CB -0.028 32.440 32.500 -0.053 0.000 0.736 61 K HN 0.225 8.475 8.250 -0.001 0.000 0.453 62 D N -4.159 116.260 120.400 0.031 0.000 2.310 62 D HA -0.193 4.469 4.640 0.036 0.000 0.212 62 D C 0.448 176.818 176.300 0.117 0.000 0.965 62 D CA 2.118 56.153 54.000 0.058 0.000 0.879 62 D CB -0.449 40.389 40.800 0.065 0.000 0.921 62 D HN 0.134 8.502 8.370 0.034 0.023 0.510 63 L N -3.304 118.005 121.223 0.144 0.000 2.554 63 L HA 0.052 4.622 4.340 0.384 0.000 0.225 63 L C 0.790 177.776 176.870 0.193 0.000 1.104 63 L CA 0.368 55.374 54.840 0.277 0.000 0.866 63 L CB 0.794 43.069 42.059 0.359 0.000 1.047 63 L HN -0.723 7.386 8.230 0.101 0.182 0.468 64 V N 0.793 120.722 119.914 0.025 0.000 2.599 64 V HA -0.170 4.091 4.120 -0.143 -0.227 0.245 64 V C 2.168 178.224 176.094 -0.063 0.000 1.046 64 V CA 3.115 65.361 62.300 -0.090 0.000 1.065 64 V CB 0.564 32.281 31.823 -0.176 0.000 0.703 64 V HN -0.535 7.478 8.190 0.014 0.186 0.464 65 E N 0.396 120.575 120.200 -0.035 0.000 2.007 65 E HA -0.111 4.197 4.350 -0.069 0.000 0.194 65 E C 0.194 176.754 176.600 -0.065 0.000 0.999 65 E CA 4.998 61.368 56.400 -0.050 0.000 0.811 65 E CB -2.375 27.303 29.700 -0.037 0.000 0.762 65 E HN -0.580 7.770 8.360 -0.016 0.000 0.450 66 P HA -0.197 4.075 4.420 -0.246 0.000 0.218 66 P C 0.816 177.987 177.300 -0.215 0.000 1.146 66 P CA 2.497 65.469 63.100 -0.214 0.000 0.813 66 P CB -0.570 30.953 31.700 -0.295 0.000 0.778 67 L N -3.310 117.918 121.223 0.008 0.000 2.131 67 L HA -0.258 4.219 4.340 0.228 0.000 0.210 67 L C 1.282 178.093 176.870 -0.097 0.000 1.092 67 L CA 3.522 58.391 54.840 0.048 0.000 0.759 67 L CB -0.196 41.846 42.059 -0.028 0.000 0.903 67 L HN -0.327 7.822 8.230 0.071 0.124 0.435 68 C N -3.993 115.238 119.300 -0.115 0.000 2.481 68 C HA -0.124 4.256 4.460 -0.133 0.000 0.275 68 C C 1.862 176.794 174.990 -0.097 0.000 1.419 68 C CA 1.373 60.322 59.018 -0.115 0.000 1.773 68 C CB -1.136 26.543 27.740 -0.102 0.000 1.862 68 C HN 0.118 8.151 8.230 -0.102 0.136 0.530 69 R N 1.388 121.815 120.500 -0.122 0.000 2.055 69 R HA -0.172 4.110 4.340 -0.097 0.000 0.226 69 R C 2.397 178.638 176.300 -0.099 0.000 1.135 69 R CA 3.024 59.048 56.100 -0.126 0.000 0.959 69 R CB -0.245 29.942 30.300 -0.189 0.000 0.854 69 R HN -0.490 7.515 8.270 -0.144 0.178 0.431 70 R N -0.211 120.220 120.500 -0.115 0.000 2.070 70 R HA -0.235 4.077 4.340 -0.046 0.000 0.233 70 R C 2.346 178.715 176.300 0.116 0.000 1.137 70 R CA 1.826 57.918 56.100 -0.013 0.000 0.945 70 R CB -1.052 29.285 30.300 0.061 0.000 0.845 70 R HN -0.334 7.826 8.270 -0.183 0.000 0.430 71 L N -1.963 119.314 121.223 0.090 0.000 1.990 71 L HA -0.363 4.145 4.340 0.281 0.000 0.213 71 L C 2.332 179.268 176.870 0.110 0.000 1.072 71 L CA 3.392 58.283 54.840 0.085 0.000 0.755 71 L CB -0.866 41.093 42.059 -0.167 0.000 0.889 71 L HN -0.150 8.088 8.230 0.014 0.000 0.432 72 N N -2.970 115.744 118.700 0.023 0.000 2.223 72 N HA -0.337 4.419 4.740 0.028 0.000 0.185 72 N C 1.824 177.359 175.510 0.042 0.000 1.016 72 N CA 3.144 56.206 53.050 0.021 0.000 0.863 72 N CB -0.200 38.275 38.487 -0.019 0.000 0.983 72 N HN -0.327 7.936 8.380 -0.020 0.104 0.429 73 T N 2.927 117.503 114.554 0.038 0.000 2.698 73 T HA -0.336 4.017 4.350 0.005 0.000 0.260 73 T C 2.090 176.820 174.700 0.050 0.000 1.044 73 T CA 5.275 67.387 62.100 0.020 0.000 1.149 73 T CB 0.082 68.938 68.868 -0.020 0.000 0.864 73 T HN -0.096 7.931 8.240 0.031 0.231 0.419 74 L N 1.367 122.646 121.223 0.092 0.000 2.046 74 L HA -0.450 3.872 4.340 -0.031 0.000 0.208 74 L C 1.735 178.724 176.870 0.199 0.000 1.077 74 L CA 3.522 58.399 54.840 0.062 0.000 0.747 74 L CB -0.219 41.761 42.059 -0.132 0.000 0.896 74 L HN 0.624 8.826 8.230 0.127 0.105 0.432 75 N N -0.985 117.907 118.700 0.321 0.000 2.314 75 N HA -0.310 4.641 4.740 0.351 0.000 0.191 75 N C 1.144 176.744 175.510 0.149 0.000 1.007 75 N CA 2.870 56.077 53.050 0.260 0.000 0.883 75 N CB -0.609 37.980 38.487 0.170 0.000 0.969 75 N HN 0.298 8.783 8.380 0.360 0.111 0.441 76 K N -1.184 119.280 120.400 0.106 0.000 2.168 76 K HA 0.037 4.395 4.320 0.063 0.000 0.201 76 K C 1.758 178.395 176.600 0.063 0.000 1.049 76 K CA 1.835 58.162 56.287 0.066 0.000 0.974 76 K CB 0.677 33.201 32.500 0.040 0.000 0.792 76 K HN -0.532 7.605 8.250 0.105 0.176 0.463 77 C N -1.049 118.288 119.300 0.062 0.000 2.500 77 C HA -0.221 4.266 4.460 0.046 0.000 0.273 77 C C 1.171 176.221 174.990 0.100 0.000 1.428 77 C CA 1.499 60.553 59.018 0.060 0.000 1.766 77 C CB -0.457 27.302 27.740 0.031 0.000 1.817 77 C HN -0.480 7.709 8.230 0.060 0.078 0.543 78 A N -1.013 121.883 122.820 0.126 0.000 2.302 78 A HA -0.018 4.383 4.320 0.134 0.000 0.219 78 A C -0.481 177.150 177.584 0.078 0.000 1.243 78 A CA 0.637 52.753 52.037 0.131 0.000 0.856 78 A CB -1.026 18.089 19.000 0.192 0.000 0.893 78 A HN 0.817 8.899 8.150 0.127 0.144 0.491 79 S N -1.263 114.476 115.700 0.066 0.000 2.524 79 S HA 0.013 4.510 4.470 0.046 0.000 0.216 79 S C 0.296 174.913 174.600 0.028 0.000 0.987 79 S CA 0.581 58.809 58.200 0.046 0.000 0.909 79 S CB 0.641 63.867 63.200 0.043 0.000 0.781 79 S HN -0.652 7.593 8.310 0.070 0.106 0.521 80 M N -2.926 116.691 119.600 0.028 0.000 2.763 80 M HA -0.516 3.976 4.480 0.020 0.000 0.178 80 M C -0.541 175.768 176.300 0.014 0.000 0.620 80 M CA 1.470 56.780 55.300 0.017 0.000 0.594 80 M CB -2.116 30.486 32.600 0.003 0.000 2.167 80 M HN -0.561 7.709 8.290 0.039 0.044 0.512 81 K N 0.000 120.411 120.400 0.018 0.000 0.000 81 K HA 0.000 4.329 4.320 0.016 0.000 0.000 81 K CA 0.000 56.295 56.287 0.014 0.000 0.000 81 K CB 0.000 32.507 32.500 0.012 0.000 0.000 81 K HN 0.000 8.195 8.250 0.023 0.069 0.000