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 2k3v_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADETLAEFHV EMGGCENCHA DGEPSKDGAY EFEQCQSCHG SLAEMDDNHK DATA SEQUENCE PHDGLLMCAD CHAPHEAKVG EKPTCDTCHD DGRTAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 4.331 4.320 0.018 0.000 0.244 1 A C 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.010 19.000 0.016 0.000 0.831 2 D N 1.156 121.566 120.400 0.017 0.000 2.175 2 D HA 0.148 4.796 4.640 0.014 0.000 0.248 2 D C -0.687 175.632 176.300 0.030 0.000 1.047 2 D CA -0.257 53.752 54.000 0.016 0.000 0.883 2 D CB 2.043 42.847 40.800 0.006 0.000 1.180 2 D HN -0.159 8.221 8.370 0.017 0.000 0.438 3 E N 2.155 122.379 120.200 0.040 0.000 2.231 3 E HA 0.158 4.545 4.350 0.061 0.000 0.277 3 E C 0.050 176.692 176.600 0.071 0.000 0.999 3 E CA -1.000 55.440 56.400 0.065 0.000 0.827 3 E CB 1.525 31.280 29.700 0.091 0.000 1.101 3 E HN 0.168 8.548 8.360 0.034 0.000 0.393 4 T N -0.899 113.705 114.554 0.084 0.000 2.791 4 T HA -0.094 4.511 4.350 0.065 -0.215 0.323 4 T C 1.211 175.979 174.700 0.114 0.000 1.082 4 T CA -0.140 62.011 62.100 0.085 0.000 1.084 4 T CB 0.998 69.926 68.868 0.099 0.000 0.992 4 T HN 0.231 8.523 8.240 0.087 0.000 0.547 5 L N 3.011 124.293 121.223 0.097 0.000 2.056 5 L HA -0.274 4.194 4.340 0.212 0.000 0.207 5 L C 1.607 178.624 176.870 0.244 0.000 1.078 5 L CA 4.182 59.128 54.840 0.176 0.000 0.749 5 L CB -0.266 41.859 42.059 0.110 0.000 0.901 5 L HN 0.119 8.387 8.230 0.064 0.000 0.433 6 A N -3.179 119.668 122.820 0.044 0.000 2.024 6 A HA -0.350 3.926 4.320 -0.072 0.000 0.220 6 A C 1.648 179.294 177.584 0.105 0.000 1.164 6 A CA 2.808 54.821 52.037 -0.040 0.000 0.643 6 A CB -0.854 17.933 19.000 -0.355 0.000 0.806 6 A HN -0.552 7.582 8.150 -0.027 0.000 0.451 7 E N -0.083 120.203 120.200 0.142 0.000 2.016 7 E HA -0.333 4.086 4.350 0.116 0.000 0.190 7 E C 1.656 178.345 176.600 0.149 0.000 0.985 7 E CA 2.477 58.960 56.400 0.139 0.000 0.802 7 E CB 0.061 29.838 29.700 0.129 0.000 0.762 7 E HN -0.670 7.630 8.360 0.137 0.142 0.448 8 F N 0.142 120.115 119.950 0.038 0.000 2.147 8 F HA -0.383 4.127 4.527 -0.030 0.000 0.301 8 F C 1.634 177.390 175.800 -0.072 0.000 1.084 8 F CA 3.399 61.383 58.000 -0.027 0.000 1.268 8 F CB 0.005 38.972 39.000 -0.055 0.000 1.009 8 F HN -0.283 8.217 8.300 0.333 0.000 0.486 9 H N -2.199 116.848 119.070 -0.038 0.000 2.395 9 H HA -0.209 4.168 4.556 -0.298 0.000 0.299 9 H C 2.780 178.022 175.328 -0.142 0.000 1.070 9 H CA 3.865 59.828 56.048 -0.141 0.000 1.356 9 H CB 0.046 29.795 29.762 -0.022 0.000 1.401 9 H HN -0.343 8.148 8.280 0.364 0.008 0.524 10 V N 2.485 122.425 119.914 0.044 0.000 2.233 10 V HA -0.498 3.813 4.120 0.022 -0.178 0.247 10 V C 2.085 178.153 176.094 -0.044 0.000 1.050 10 V CA 3.972 66.282 62.300 0.016 0.000 1.010 10 V CB 0.037 31.891 31.823 0.052 0.000 0.637 10 V HN -0.733 7.411 8.190 0.096 0.103 0.444 11 E N 0.335 120.490 120.200 -0.074 0.000 2.333 11 E HA -0.268 4.047 4.350 -0.058 0.000 0.200 11 E C 0.858 177.363 176.600 -0.157 0.000 1.010 11 E CA 2.787 59.126 56.400 -0.101 0.000 0.841 11 E CB -0.086 29.553 29.700 -0.102 0.000 0.757 11 E HN -0.236 8.091 8.360 -0.055 0.000 0.508 12 M N -2.452 117.015 119.600 -0.221 0.000 2.475 12 M HA 0.001 4.357 4.480 -0.207 0.000 0.261 12 M C -0.496 175.723 176.300 -0.134 0.000 1.177 12 M CA -0.409 54.751 55.300 -0.233 0.000 0.979 12 M CB 0.885 33.245 32.600 -0.399 0.000 1.482 12 M HN -0.423 7.529 8.290 -0.230 0.200 0.484 13 G N -2.895 105.854 108.800 -0.086 0.000 4.099 13 G HA2 0.054 3.984 3.960 -0.050 0.000 0.114 13 G HA3 0.054 3.988 3.960 -0.044 0.000 0.114 13 G C -1.609 173.277 174.900 -0.024 0.000 1.603 13 G CA 0.221 45.291 45.100 -0.050 0.000 1.010 13 G HN 0.152 8.209 8.290 -0.081 0.185 0.324 14 G N -1.326 107.469 108.800 -0.008 0.000 2.345 14 G HA2 -0.164 3.841 3.960 0.019 0.000 0.285 14 G HA3 -0.164 3.806 3.960 0.017 0.000 0.285 14 G C -0.780 174.143 174.900 0.039 0.000 1.297 14 G CA 0.321 45.431 45.100 0.016 0.000 0.875 14 G HN -0.768 7.518 8.290 -0.007 0.000 0.506 15 C N -0.653 118.690 119.300 0.072 0.000 2.456 15 C HA -0.080 4.465 4.460 0.141 0.000 0.279 15 C C 1.451 176.516 174.990 0.126 0.000 1.427 15 C CA 1.303 60.401 59.018 0.135 0.000 1.778 15 C CB -0.747 27.096 27.740 0.170 0.000 1.842 15 C HN 0.356 8.627 8.230 0.067 0.000 0.531 16 E N -1.726 118.518 120.200 0.072 0.000 2.463 16 E HA -0.011 4.599 4.350 0.111 -0.194 0.191 16 E C 0.379 176.969 176.600 -0.017 0.000 1.083 16 E CA 0.812 57.245 56.400 0.055 0.000 0.872 16 E CB -1.374 28.353 29.700 0.046 0.000 0.966 16 E HN 0.347 8.701 8.360 0.055 0.039 0.491 17 N N -1.644 117.027 118.700 -0.049 0.000 2.331 17 N HA -0.163 4.541 4.740 -0.061 0.000 0.180 17 N C 0.184 175.591 175.510 -0.173 0.000 1.019 17 N CA 2.196 55.195 53.050 -0.084 0.000 0.881 17 N CB 0.739 39.195 38.487 -0.052 0.000 0.972 17 N HN -0.510 7.664 8.380 -0.027 0.190 0.435 18 C N -4.175 114.951 119.300 -0.289 0.000 3.543 18 C HA 0.256 4.533 4.460 -0.306 0.000 0.281 18 C C -2.274 172.394 174.990 -0.536 0.000 2.362 18 C CA -1.498 57.264 59.018 -0.426 0.000 1.649 18 C CB 0.689 28.139 27.740 -0.482 0.000 3.429 18 C HN -0.617 7.415 8.230 -0.294 0.022 0.407 19 H N -2.255 116.801 119.070 -0.022 0.000 2.954 19 H HA 0.092 4.672 4.556 0.039 0.000 0.361 19 H C -1.523 173.831 175.328 0.043 0.000 1.122 19 H CA -0.937 55.128 56.048 0.029 0.000 1.217 19 H CB 2.705 32.502 29.762 0.058 0.000 1.776 19 H HN -0.468 7.639 8.280 -0.077 0.127 0.533 20 A N 2.177 125.138 122.820 0.236 0.000 2.260 20 A HA 0.118 4.519 4.320 0.135 0.000 0.308 20 A C -0.636 177.032 177.584 0.139 0.000 1.254 20 A CA -1.084 51.064 52.037 0.185 0.000 0.874 20 A CB 0.851 20.016 19.000 0.276 0.000 1.153 20 A HN 0.420 8.751 8.150 0.303 0.000 0.527 21 D N 2.843 123.302 120.400 0.099 0.000 2.733 21 D HA -0.363 4.312 4.640 0.059 0.000 0.232 21 D C -0.130 176.206 176.300 0.061 0.000 1.161 21 D CA 0.397 54.438 54.000 0.068 0.000 0.653 21 D CB -0.763 40.070 40.800 0.055 0.000 1.052 21 D HN 0.480 8.904 8.370 0.090 0.000 0.424 22 G N -4.280 104.568 108.800 0.080 0.000 2.359 22 G HA2 -0.411 3.577 3.960 0.047 0.000 0.298 22 G HA3 -0.411 3.562 3.960 0.022 0.000 0.298 22 G C -0.735 174.167 174.900 0.003 0.000 1.030 22 G CA 0.444 45.568 45.100 0.038 0.000 1.149 22 G HN 0.077 8.426 8.290 0.115 0.010 0.512 23 E N -0.312 119.908 120.200 0.034 0.000 3.074 23 E HA 0.208 4.548 4.350 -0.017 0.000 0.287 23 E C -2.462 174.183 176.600 0.075 0.000 1.194 23 E CA -3.537 52.881 56.400 0.030 0.000 0.836 23 E CB 1.104 30.836 29.700 0.053 0.000 1.468 23 E HN -0.657 7.764 8.360 0.101 0.000 0.383 24 P HA -0.119 4.454 4.420 0.255 0.000 0.261 24 P C -0.211 177.177 177.300 0.147 0.000 1.173 24 P CA 0.314 63.440 63.100 0.044 0.000 0.760 24 P CB 0.542 32.155 31.700 -0.146 0.000 0.783 25 S N 2.516 118.380 115.700 0.274 0.000 2.572 25 S HA -0.192 4.390 4.470 0.186 0.000 0.267 25 S C -0.216 174.464 174.600 0.133 0.000 1.361 25 S CA 1.235 59.580 58.200 0.242 0.000 1.009 25 S CB 1.031 64.463 63.200 0.386 0.000 0.888 25 S HN -0.172 8.618 8.310 0.366 -0.261 0.553 26 K N 3.036 123.488 120.400 0.086 0.000 2.832 26 K HA 0.170 4.524 4.320 0.056 0.000 0.211 26 K C -1.398 175.236 176.600 0.056 0.000 1.112 26 K CA -0.135 56.185 56.287 0.055 0.000 1.108 26 K CB -0.396 32.120 32.500 0.027 0.000 0.899 26 K HN 0.281 8.572 8.250 0.068 0.000 0.464 27 D N -2.085 118.365 120.400 0.083 0.000 2.712 27 D HA -0.003 4.668 4.640 0.052 0.000 0.181 27 D C 0.674 177.026 176.300 0.087 0.000 1.434 27 D CA 0.702 54.747 54.000 0.075 0.000 1.446 27 D CB 0.417 41.266 40.800 0.082 0.000 1.609 27 D HN -0.308 8.061 8.370 0.115 0.070 0.340 28 G N -0.513 108.366 108.800 0.131 0.000 2.545 28 G HA2 -0.271 3.774 3.960 0.141 0.000 0.195 28 G HA3 -0.271 3.741 3.960 0.086 0.000 0.195 28 G C 0.121 175.129 174.900 0.180 0.000 1.009 28 G CA 0.267 45.446 45.100 0.130 0.000 0.703 28 G HN 0.237 8.630 8.290 0.170 0.000 0.479 29 A N 1.200 124.137 122.820 0.194 0.000 1.858 29 A HA -0.310 4.215 4.320 0.341 0.000 0.216 29 A C 0.620 178.389 177.584 0.309 0.000 1.190 29 A CA 2.541 54.743 52.037 0.275 0.000 0.617 29 A CB -0.430 18.699 19.000 0.215 0.000 0.827 29 A HN 0.031 8.222 8.150 0.157 0.053 0.443 30 Y N -0.699 119.673 120.300 0.120 0.000 2.102 30 Y HA -0.418 4.172 4.550 0.067 0.000 0.280 30 Y C 1.988 177.936 175.900 0.080 0.000 1.178 30 Y CA 2.710 60.861 58.100 0.085 0.000 1.146 30 Y CB -0.298 38.205 38.460 0.073 0.000 0.968 30 Y HN -0.396 8.249 8.280 0.346 -0.158 0.504 31 E N -2.016 118.209 120.200 0.043 0.000 2.028 31 E HA -0.421 3.769 4.350 -0.267 0.000 0.191 31 E C 2.142 178.738 176.600 -0.007 0.000 0.988 31 E CA 3.372 59.730 56.400 -0.070 0.000 0.799 31 E CB -0.331 29.390 29.700 0.035 0.000 0.755 31 E HN -0.183 8.297 8.360 0.192 -0.005 0.447 32 F N -0.160 119.770 119.950 -0.033 0.000 2.225 32 F HA -0.291 4.221 4.527 -0.024 0.000 0.302 32 F C 0.553 176.338 175.800 -0.025 0.000 1.068 32 F CA 2.231 60.221 58.000 -0.017 0.000 1.327 32 F CB -0.038 38.971 39.000 0.016 0.000 1.043 32 F HN 0.075 8.442 8.300 0.291 0.107 0.506 33 E N -2.632 117.428 120.200 -0.233 0.000 2.072 33 E HA -0.213 3.820 4.350 -0.528 0.000 0.191 33 E C 2.504 178.940 176.600 -0.273 0.000 0.985 33 E CA 2.717 58.922 56.400 -0.325 0.000 0.801 33 E CB 0.071 29.679 29.700 -0.154 0.000 0.750 33 E HN -0.524 7.647 8.360 -0.057 0.155 0.452 34 Q N -1.708 117.949 119.800 -0.238 0.000 2.197 34 Q HA -0.244 3.983 4.340 -0.188 0.000 0.207 34 Q C 2.186 178.101 176.000 -0.141 0.000 0.984 34 Q CA 1.937 57.620 55.803 -0.199 0.000 0.869 34 Q CB -0.422 28.181 28.738 -0.225 0.000 0.906 34 Q HN -0.035 7.986 8.270 -0.254 0.096 0.426 35 C N -1.849 117.369 119.300 -0.137 0.000 2.554 35 C HA 0.043 4.528 4.460 0.043 0.000 0.434 35 C C -1.161 173.772 174.990 -0.094 0.000 1.316 35 C CA -1.319 57.673 59.018 -0.043 0.000 1.671 35 C CB -3.358 24.386 27.740 0.008 0.000 2.172 35 C HN -0.580 7.434 8.230 -0.164 0.117 0.601 36 Q N -0.383 119.343 119.800 -0.124 0.000 3.449 36 Q HA 0.183 4.654 4.340 -0.082 -0.180 0.272 36 Q C -1.193 174.754 176.000 -0.088 0.000 0.787 36 Q CA 0.166 55.888 55.803 -0.135 0.000 0.904 36 Q CB 1.257 29.838 28.738 -0.262 0.000 1.536 36 Q HN -0.394 7.709 8.270 -0.119 0.096 0.387 37 S N 0.263 115.929 115.700 -0.056 0.000 5.776 37 S HA 0.115 4.550 4.470 -0.058 0.000 0.126 37 S C 0.555 175.102 174.600 -0.088 0.000 1.108 37 S CA 0.731 58.890 58.200 -0.068 0.000 1.418 37 S CB 0.118 63.271 63.200 -0.078 0.000 2.040 37 S HN 0.062 8.416 8.310 -0.023 -0.057 0.591 38 C N 1.960 121.168 119.300 -0.153 0.000 2.449 38 C HA 0.019 4.371 4.460 -0.180 0.000 0.283 38 C C 0.826 175.594 174.990 -0.369 0.000 1.453 38 C CA 1.215 60.073 59.018 -0.267 0.000 1.779 38 C CB -0.610 26.926 27.740 -0.340 0.000 1.779 38 C HN 0.423 8.567 8.230 -0.144 0.000 0.546 39 H N -1.944 117.113 119.070 -0.022 0.000 3.309 39 H HA 0.189 4.733 4.556 -0.019 0.000 0.195 39 H C 0.517 175.825 175.328 -0.032 0.000 1.202 39 H CA 0.320 56.354 56.048 -0.024 0.000 1.470 39 H CB 1.354 31.105 29.762 -0.019 0.000 1.411 39 H HN -0.514 7.766 8.280 -0.042 -0.025 0.477 40 G N -1.479 107.390 108.800 0.116 0.000 2.373 40 G HA2 -0.151 3.816 3.960 0.012 0.000 0.250 40 G HA3 -0.151 3.832 3.960 0.039 0.000 0.250 40 G C -2.401 172.516 174.900 0.029 0.000 1.304 40 G CA -0.373 44.752 45.100 0.040 0.000 0.948 40 G HN -0.300 8.082 8.290 0.152 0.000 0.474 41 S N -0.294 115.427 115.700 0.035 0.000 2.537 41 S HA 0.443 4.954 4.470 0.068 0.000 0.301 41 S C 1.658 176.317 174.600 0.099 0.000 1.092 41 S CA -2.458 55.783 58.200 0.067 0.000 1.048 41 S CB 1.796 65.032 63.200 0.061 0.000 1.053 41 S HN -0.054 8.275 8.310 0.032 0.000 0.501 42 L N 5.490 126.813 121.223 0.166 0.000 2.127 42 L HA -0.309 4.134 4.340 0.171 0.000 0.211 42 L C 1.690 178.646 176.870 0.143 0.000 1.089 42 L CA 3.421 58.373 54.840 0.188 0.000 0.757 42 L CB -0.502 41.708 42.059 0.252 0.000 0.899 42 L HN 0.901 9.267 8.230 0.227 0.000 0.434 43 A N -3.682 119.209 122.820 0.119 0.000 2.216 43 A HA -0.139 4.232 4.320 0.085 0.000 0.214 43 A C 0.538 178.161 177.584 0.065 0.000 1.160 43 A CA 1.821 53.910 52.037 0.086 0.000 0.725 43 A CB -0.271 18.776 19.000 0.077 0.000 0.784 43 A HN -0.195 8.144 8.150 0.129 -0.112 0.472 44 E N -2.950 117.288 120.200 0.062 0.000 2.651 44 E HA 0.216 4.589 4.350 0.038 0.000 0.208 44 E C -0.955 175.665 176.600 0.033 0.000 0.997 44 E CA -1.036 55.389 56.400 0.042 0.000 1.020 44 E CB 0.662 30.381 29.700 0.033 0.000 1.052 44 E HN 0.070 8.240 8.360 0.074 0.234 0.465 45 M N -2.012 117.617 119.600 0.047 0.000 2.826 45 M HA 0.119 4.597 4.480 -0.004 0.000 0.288 45 M C -0.944 175.396 176.300 0.066 0.000 1.141 45 M CA -0.863 54.452 55.300 0.025 0.000 0.816 45 M CB 2.521 35.107 32.600 -0.023 0.000 1.704 45 M HN -0.427 7.756 8.290 0.074 0.151 0.497 46 D N -0.725 119.724 120.400 0.083 0.000 2.300 46 D HA -0.219 4.461 4.640 0.067 0.000 0.235 46 D C 0.242 176.608 176.300 0.110 0.000 1.338 46 D CA 0.486 54.550 54.000 0.106 0.000 0.903 46 D CB 0.347 41.239 40.800 0.153 0.000 1.180 46 D HN 0.063 8.463 8.370 0.049 0.000 0.485 47 D N -2.847 117.598 120.400 0.074 0.000 2.336 47 D HA -0.082 4.582 4.640 0.040 0.000 0.229 47 D C -0.693 175.622 176.300 0.025 0.000 1.061 47 D CA 1.487 55.511 54.000 0.040 0.000 0.875 47 D CB 0.166 40.976 40.800 0.017 0.000 0.904 47 D HN 0.144 8.553 8.370 0.064 0.000 0.525 48 N N -2.559 116.183 118.700 0.071 0.000 2.454 48 N HA 0.052 4.765 4.740 -0.045 0.000 0.177 48 N C 0.859 176.379 175.510 0.016 0.000 1.049 48 N CA 1.331 54.392 53.050 0.019 0.000 0.887 48 N CB -0.018 38.494 38.487 0.042 0.000 1.095 48 N HN 0.018 8.386 8.380 0.138 0.095 0.446 49 H N 0.968 120.095 119.070 0.095 0.000 2.448 49 H HA -0.000 4.707 4.556 0.252 0.000 0.292 49 H C 1.965 177.357 175.328 0.108 0.000 1.035 49 H CA 3.829 59.965 56.048 0.148 0.000 1.349 49 H CB 0.310 30.146 29.762 0.125 0.000 1.425 49 H HN -0.541 8.055 8.280 0.337 -0.113 0.539 50 K N 1.420 121.915 120.400 0.158 0.000 1.969 50 K HA -0.204 4.305 4.320 0.115 -0.120 0.216 50 K C -0.530 176.085 176.600 0.025 0.000 1.048 50 K CA 3.999 60.339 56.287 0.087 0.000 0.948 50 K CB -2.268 30.265 32.500 0.055 0.000 0.726 50 K HN -0.549 7.793 8.250 0.153 0.000 0.442 51 P HA -0.229 4.126 4.420 -0.109 0.000 0.222 51 P C 0.312 177.512 177.300 -0.167 0.000 1.155 51 P CA 2.183 65.180 63.100 -0.171 0.000 0.890 51 P CB -0.338 31.166 31.700 -0.325 0.000 0.790 52 H N -5.311 113.766 119.070 0.012 0.000 2.343 52 H HA -0.067 4.490 4.556 0.001 0.000 0.303 52 H C 0.482 175.818 175.328 0.014 0.000 1.068 52 H CA 0.855 56.904 56.048 0.002 0.000 1.359 52 H CB 0.526 30.273 29.762 -0.026 0.000 1.402 52 H HN -0.720 7.395 8.280 -0.120 0.093 0.515 53 D N 0.839 121.340 120.400 0.169 0.000 5.247 53 D HA -0.334 4.404 4.640 0.163 0.000 0.184 53 D C 0.143 176.497 176.300 0.090 0.000 1.197 53 D CA 1.821 55.904 54.000 0.138 0.000 0.747 53 D CB -0.405 40.473 40.800 0.130 0.000 1.304 53 D HN -0.283 8.029 8.370 0.192 0.173 0.732 54 G N 3.519 112.355 108.800 0.058 0.000 2.467 54 G HA2 -0.257 3.708 3.960 0.009 0.000 0.242 54 G HA3 -0.257 3.730 3.960 0.046 0.000 0.242 54 G C -1.690 173.211 174.900 0.000 0.000 1.127 54 G CA 0.151 45.267 45.100 0.026 0.000 0.924 54 G HN 0.568 8.880 8.290 0.035 0.000 0.499 55 L N -2.667 118.532 121.223 -0.039 0.000 1.719 55 L HA 0.092 4.416 4.340 -0.027 0.000 0.119 55 L C -1.003 175.809 176.870 -0.097 0.000 1.421 55 L CA 0.605 55.426 54.840 -0.031 0.000 1.093 55 L CB 0.810 42.894 42.059 0.042 0.000 2.237 55 L HN -0.249 7.927 8.230 -0.090 0.000 0.465 56 L N -3.561 117.585 121.223 -0.128 0.000 2.354 56 L HA 0.523 4.753 4.340 -0.182 0.000 0.264 56 L C -1.173 175.536 176.870 -0.268 0.000 1.008 56 L CA -0.966 53.762 54.840 -0.187 0.000 0.819 56 L CB 3.178 45.128 42.059 -0.181 0.000 1.339 56 L HN -0.650 7.528 8.230 -0.086 0.000 0.420 57 M N -0.195 119.231 119.600 -0.290 0.000 2.103 57 M HA -0.014 4.088 4.480 -0.630 0.000 0.291 57 M C 1.584 177.825 176.300 -0.098 0.000 1.216 57 M CA 0.592 55.704 55.300 -0.314 0.000 1.132 57 M CB 1.665 34.145 32.600 -0.199 0.000 1.396 57 M HN -0.130 8.368 8.290 -0.228 -0.345 0.479 58 C N 0.084 119.427 119.300 0.071 0.000 2.491 58 C HA -0.289 4.257 4.460 0.144 0.000 0.283 58 C C 2.483 177.516 174.990 0.072 0.000 1.238 58 C CA 3.908 63.012 59.018 0.143 0.000 1.735 58 C CB -1.596 26.276 27.740 0.221 0.000 2.080 58 C HN 0.619 8.970 8.230 0.202 0.000 0.463 59 A N 0.997 123.859 122.820 0.070 0.000 1.909 59 A HA -0.412 4.053 4.320 0.062 -0.107 0.221 59 A C 0.871 178.449 177.584 -0.010 0.000 1.223 59 A CA 3.233 55.293 52.037 0.038 0.000 0.658 59 A CB -1.288 17.728 19.000 0.027 0.000 0.831 59 A HN 0.344 8.546 8.150 0.085 0.000 0.462 60 D N -3.282 117.095 120.400 -0.039 0.000 2.244 60 D HA -0.200 4.408 4.640 -0.054 0.000 0.197 60 D C 0.729 176.954 176.300 -0.125 0.000 1.006 60 D CA 2.301 56.253 54.000 -0.080 0.000 0.888 60 D CB -0.260 40.472 40.800 -0.114 0.000 0.912 60 D HN 0.297 8.661 8.370 -0.029 -0.012 0.452 61 C N -3.264 115.935 119.300 -0.168 0.000 2.393 61 C HA 0.022 4.335 4.460 -0.245 0.000 0.332 61 C C 0.655 175.484 174.990 -0.268 0.000 1.423 61 C CA 0.920 59.767 59.018 -0.285 0.000 2.097 61 C CB 1.272 28.743 27.740 -0.448 0.000 2.274 61 C HN 0.519 8.489 8.230 -0.134 0.179 0.570 62 H N 0.440 119.487 119.070 -0.040 0.000 2.768 62 H HA 0.070 4.613 4.556 -0.023 0.000 0.228 62 H C -0.561 174.749 175.328 -0.029 0.000 1.812 62 H CA -1.335 54.697 56.048 -0.026 0.000 1.273 62 H CB -2.396 27.356 29.762 -0.016 0.000 1.631 62 H HN 0.613 8.701 8.280 -0.087 0.140 0.526 63 A N 3.023 125.868 122.820 0.041 0.000 2.500 63 A HA -0.179 4.219 4.320 0.027 -0.062 0.281 63 A C -1.098 176.507 177.584 0.035 0.000 1.092 63 A CA -0.745 51.311 52.037 0.032 0.000 0.909 63 A CB -1.045 17.968 19.000 0.021 0.000 0.958 63 A HN -0.393 7.676 8.150 -0.007 0.077 0.535 64 P HA -0.188 4.209 4.420 -0.038 0.000 0.213 64 P C 0.189 177.431 177.300 -0.096 0.000 1.170 64 P CA 1.697 64.740 63.100 -0.095 0.000 0.893 64 P CB 0.155 31.710 31.700 -0.241 0.000 0.784 65 H N -1.856 117.251 119.070 0.061 0.000 2.983 65 H HA -0.012 4.583 4.556 0.066 0.000 0.222 65 H C -0.485 174.870 175.328 0.045 0.000 1.828 65 H CA 1.014 57.098 56.048 0.060 0.000 1.309 65 H CB -2.312 27.489 29.762 0.065 0.000 1.644 65 H HN 0.288 8.564 8.280 -0.006 0.000 0.561 66 E N -0.766 119.507 120.200 0.121 0.000 1.966 66 E HA -0.063 4.338 4.350 0.085 0.000 0.264 66 E C -0.826 175.809 176.600 0.058 0.000 1.066 66 E CA 0.497 56.946 56.400 0.082 0.000 1.866 66 E CB 1.420 31.160 29.700 0.067 0.000 3.448 66 E HN 0.002 8.344 8.360 0.091 0.072 1.014 67 A N 0.386 123.236 122.820 0.050 0.000 2.409 67 A HA -0.145 4.197 4.320 0.035 0.000 0.246 67 A C -1.484 176.125 177.584 0.042 0.000 1.099 67 A CA 0.868 52.931 52.037 0.043 0.000 0.789 67 A CB 0.902 19.935 19.000 0.054 0.000 1.053 67 A HN 0.307 8.362 8.150 0.050 0.126 0.503 68 K N -1.196 119.221 120.400 0.029 0.000 2.482 68 K HA 0.117 4.555 4.320 0.029 -0.101 0.251 68 K C -0.996 175.593 176.600 -0.018 0.000 0.936 68 K CA -2.189 54.107 56.287 0.016 0.000 0.791 68 K CB 2.313 34.824 32.500 0.017 0.000 1.213 68 K HN -0.007 8.258 8.250 0.026 0.000 0.428 69 V N 3.915 123.795 119.914 -0.057 0.000 2.780 69 V HA -0.308 3.708 4.120 -0.173 0.000 0.301 69 V C 1.229 177.249 176.094 -0.123 0.000 1.168 69 V CA 2.719 64.921 62.300 -0.164 0.000 1.305 69 V CB -0.281 31.342 31.823 -0.333 0.000 0.858 69 V HN -0.029 8.143 8.190 -0.031 0.000 0.502 70 G N 5.599 114.328 108.800 -0.119 0.000 2.204 70 G HA2 -0.285 3.629 3.960 -0.076 0.000 0.244 70 G HA3 -0.285 3.629 3.960 -0.077 0.000 0.244 70 G C -0.968 173.914 174.900 -0.030 0.000 1.062 70 G CA -0.256 44.799 45.100 -0.075 0.000 0.798 70 G HN 0.332 8.538 8.290 -0.139 0.000 0.496 71 E N 0.461 120.655 120.200 -0.009 0.000 2.460 71 E HA 0.187 4.541 4.350 0.008 0.000 0.249 71 E C -1.390 175.237 176.600 0.045 0.000 0.962 71 E CA -0.859 55.550 56.400 0.015 0.000 0.787 71 E CB 1.079 30.789 29.700 0.015 0.000 1.341 71 E HN -0.161 8.192 8.360 -0.011 0.000 0.407 72 K N 6.026 126.450 120.400 0.040 0.000 2.349 72 K HA 0.212 4.593 4.320 0.102 0.000 0.289 72 K C -1.752 174.862 176.600 0.023 0.000 1.064 72 K CA -1.911 54.409 56.287 0.055 0.000 0.947 72 K CB -1.243 31.285 32.500 0.047 0.000 1.007 72 K HN 0.112 8.377 8.250 0.025 0.000 0.478 73 P HA -0.129 4.351 4.420 -0.034 -0.081 0.269 73 P C -0.586 176.691 177.300 -0.038 0.000 1.205 73 P CA 0.335 63.407 63.100 -0.048 0.000 0.780 73 P CB 0.477 32.092 31.700 -0.142 0.000 0.858 74 T N -3.177 111.354 114.554 -0.039 0.000 2.795 74 T HA 0.236 4.580 4.350 -0.009 0.000 0.282 74 T C 1.535 176.220 174.700 -0.025 0.000 0.980 74 T CA -1.421 60.666 62.100 -0.021 0.000 1.012 74 T CB 1.836 70.695 68.868 -0.015 0.000 0.936 74 T HN -0.124 8.089 8.240 -0.046 0.000 0.457 75 C N 3.616 122.923 119.300 0.012 0.000 2.432 75 C HA -0.243 4.245 4.460 0.046 0.000 0.282 75 C C 1.085 176.098 174.990 0.037 0.000 1.388 75 C CA 2.108 61.163 59.018 0.062 0.000 1.777 75 C CB -1.063 26.757 27.740 0.134 0.000 1.882 75 C HN 0.859 9.101 8.230 0.020 0.000 0.520 76 D N -1.928 118.482 120.400 0.016 0.000 2.378 76 D HA -0.053 4.857 4.640 0.026 -0.254 0.222 76 D C 0.928 177.213 176.300 -0.025 0.000 0.980 76 D CA 1.920 55.924 54.000 0.007 0.000 0.907 76 D CB -0.365 40.437 40.800 0.004 0.000 0.899 76 D HN 0.076 8.424 8.370 0.012 0.029 0.527 77 T N -0.659 113.866 114.554 -0.049 0.000 3.219 77 T HA -0.005 4.311 4.350 -0.056 0.000 0.249 77 T C -0.616 174.012 174.700 -0.120 0.000 1.099 77 T CA 0.798 62.854 62.100 -0.073 0.000 0.988 77 T CB 0.218 69.043 68.868 -0.073 0.000 0.999 77 T HN -0.162 7.849 8.240 -0.046 0.201 0.550 78 C N -2.033 117.177 119.300 -0.151 0.000 4.169 78 C HA 0.100 4.444 4.460 -0.194 0.000 0.419 78 C C -1.218 173.617 174.990 -0.258 0.000 1.114 78 C CA 1.318 60.176 59.018 -0.266 0.000 2.201 78 C CB 2.187 29.662 27.740 -0.441 0.000 2.652 78 C HN -0.276 7.719 8.230 -0.103 0.173 0.398 79 H N 0.732 119.793 119.070 -0.015 0.000 2.548 79 H HA 0.128 4.682 4.556 -0.004 0.000 0.331 79 H C -1.089 174.234 175.328 -0.009 0.000 1.093 79 H CA 0.237 56.281 56.048 -0.006 0.000 1.367 79 H CB 0.904 30.668 29.762 0.003 0.000 1.455 79 H HN 0.569 8.657 8.280 -0.167 0.091 0.519 80 D N 2.877 123.346 120.400 0.115 0.000 2.804 80 D HA 0.184 4.854 4.640 0.050 0.000 0.308 80 D C -1.114 175.214 176.300 0.046 0.000 1.371 80 D CA 0.238 54.272 54.000 0.057 0.000 0.823 80 D CB 1.019 41.837 40.800 0.031 0.000 1.126 80 D HN 0.357 8.805 8.370 0.131 0.000 0.467 81 D N -1.907 118.524 120.400 0.052 0.000 2.538 81 D HA 0.048 4.697 4.640 0.016 0.000 0.231 81 D C 1.056 177.360 176.300 0.007 0.000 1.229 81 D CA -0.971 53.041 54.000 0.020 0.000 0.828 81 D CB -0.715 40.087 40.800 0.003 0.000 1.035 81 D HN -0.242 8.122 8.370 0.081 0.054 0.495 82 G N 0.364 109.174 108.800 0.018 0.000 2.205 82 G HA2 -0.461 3.506 3.960 0.012 0.000 0.261 82 G HA3 -0.461 3.500 3.960 0.002 0.000 0.261 82 G C 0.197 175.102 174.900 0.008 0.000 0.980 82 G CA 0.151 45.256 45.100 0.010 0.000 0.632 82 G HN 0.167 8.411 8.290 0.029 0.064 0.533 83 R N 0.433 120.937 120.500 0.007 0.000 2.489 83 R HA -0.219 4.096 4.340 -0.041 0.000 0.287 83 R C -0.799 175.510 176.300 0.015 0.000 0.902 83 R CA 1.063 57.157 56.100 -0.009 0.000 1.136 83 R CB 0.022 30.316 30.300 -0.010 0.000 0.872 83 R HN -0.764 7.623 8.270 0.013 -0.109 0.421 84 T N 0.421 114.975 114.554 0.000 0.000 2.924 84 T HA 0.091 4.451 4.350 0.016 0.000 0.291 84 T C -1.185 173.520 174.700 0.009 0.000 1.045 84 T CA -1.742 60.363 62.100 0.008 0.000 1.015 84 T CB 2.688 71.557 68.868 0.003 0.000 1.103 84 T HN -0.335 7.895 8.240 -0.016 0.000 0.496 85 A N 1.991 124.819 122.820 0.014 0.000 2.371 85 A HA 0.105 4.436 4.320 0.018 0.000 0.257 85 A C 0.426 178.019 177.584 0.015 0.000 1.089 85 A CA -0.097 51.950 52.037 0.017 0.000 0.794 85 A CB 0.423 19.435 19.000 0.020 0.000 1.029 85 A HN 0.113 8.271 8.150 0.014 0.000 0.488 86 K N 0.000 120.411 120.400 0.019 0.000 2.780 86 K HA 0.000 4.328 4.320 0.014 0.000 0.191 86 K CA 0.000 56.298 56.287 0.019 0.000 0.838 86 K CB 0.000 32.507 32.500 0.011 0.000 1.064 86 K HN 0.000 8.264 8.250 0.023 0.000 0.543