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 1cej_18_A DATA FIRST_RESID 1 DATA SEQUENCE NISQHQcVKK QcPQNSGcFR HLDEREEcKc LLNYKQEGDK cVENPNPTcN DATA SEQUENCE ENNGGcDADA KcTEEDSGSN GKKITcEcTK PDSYPLFDGI FcSSSN 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 N HA 0.000 4.723 4.740 -0.029 0.000 0.220 1 N C 0.000 175.490 175.510 -0.034 0.000 1.280 1 N CA 0.000 53.033 53.050 -0.029 0.000 0.885 1 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 2 I N 1.902 122.447 120.570 -0.042 0.000 2.802 2 I HA 0.289 4.434 4.170 -0.041 0.000 0.298 2 I C -0.818 175.268 176.117 -0.052 0.000 1.176 2 I CA -0.232 61.038 61.300 -0.050 0.000 1.025 2 I CB 2.163 40.122 38.000 -0.069 0.000 1.243 2 I HN 0.039 8.223 8.210 -0.043 0.000 0.424 3 S N 3.400 119.072 115.700 -0.047 0.000 2.744 3 S HA 0.114 4.556 4.470 -0.047 0.000 0.265 3 S C -0.545 174.037 174.600 -0.030 0.000 1.065 3 S CA 0.206 58.381 58.200 -0.042 0.000 1.191 3 S CB 2.079 65.258 63.200 -0.035 0.000 1.150 3 S HN 0.147 8.432 8.310 -0.041 0.000 0.646 4 Q N -1.511 118.276 119.800 -0.022 0.000 2.882 4 Q HA 0.118 4.523 4.340 0.108 0.000 0.315 4 Q C -0.309 175.706 176.000 0.025 0.000 1.004 4 Q CA -1.010 54.825 55.803 0.054 0.000 0.777 4 Q CB 2.815 31.590 28.738 0.062 0.000 1.506 4 Q HN -0.454 7.795 8.270 -0.036 0.000 0.489 5 H N 1.430 120.478 119.070 -0.037 0.000 2.983 5 H HA 0.015 4.475 4.556 -0.161 0.000 0.222 5 H C -0.414 174.880 175.328 -0.058 0.000 1.828 5 H CA 0.630 56.620 56.048 -0.098 0.000 1.309 5 H CB -1.373 28.335 29.762 -0.090 0.000 1.644 5 H HN 0.589 9.151 8.280 0.469 0.000 0.561 6 Q N 0.224 120.038 119.800 0.024 0.000 2.319 6 Q HA 0.072 4.461 4.340 0.082 0.000 0.209 6 Q C -0.518 175.474 176.000 -0.014 0.000 0.884 6 Q CA -0.480 55.342 55.803 0.032 0.000 0.938 6 Q CB 1.237 29.991 28.738 0.026 0.000 1.098 6 Q HN -0.312 7.863 8.270 -0.019 0.084 0.517 7 c N -2.715 115.840 118.600 -0.075 0.000 0.168 7 c HA -0.362 4.137 4.570 -0.117 0.000 0.017 7 c C 0.055 174.116 174.090 -0.049 0.000 0.171 7 c CA 0.004 56.284 56.329 -0.082 0.000 0.499 7 c CB -0.779 41.694 42.510 -0.062 0.000 3.212 7 c HN -0.433 7.682 8.230 -0.110 0.048 1.118 8 V N 4.083 123.966 119.914 -0.052 0.000 2.271 8 V HA -0.369 3.729 4.120 -0.036 0.000 0.221 8 V C 1.512 177.595 176.094 -0.019 0.000 0.991 8 V CA 2.749 65.028 62.300 -0.036 0.000 1.008 8 V CB 0.078 31.879 31.823 -0.038 0.000 0.653 8 V HN 0.203 8.562 8.190 -0.064 -0.208 0.473 9 K N -3.016 117.375 120.400 -0.015 0.000 2.506 9 K HA 0.002 4.325 4.320 0.004 0.000 0.237 9 K C 1.523 178.125 176.600 0.002 0.000 1.276 9 K CA 0.501 56.787 56.287 -0.002 0.000 0.753 9 K CB 0.931 33.428 32.500 -0.004 0.000 1.627 9 K HN 0.006 8.244 8.250 -0.021 0.000 0.397 10 K N -3.460 116.937 120.400 -0.005 0.000 5.503 10 K HA -0.379 3.936 4.320 -0.009 0.000 0.447 10 K C -1.139 175.464 176.600 0.005 0.000 0.396 10 K CA 1.852 58.138 56.287 -0.003 0.000 1.904 10 K CB -0.437 32.062 32.500 -0.001 0.000 0.786 10 K HN 0.255 8.499 8.250 -0.009 0.000 0.639 11 Q N -0.693 119.115 119.800 0.014 0.000 2.459 11 Q HA -0.326 4.029 4.340 0.024 0.000 0.314 11 Q C -0.378 175.632 176.000 0.017 0.000 1.432 11 Q CA 0.593 56.406 55.803 0.017 0.000 0.823 11 Q CB -1.966 26.778 28.738 0.010 0.000 1.124 11 Q HN 0.237 8.397 8.270 0.017 0.121 0.392 12 c N 0.749 119.364 118.600 0.026 0.000 2.705 12 c HA 0.052 4.629 4.570 0.012 0.000 0.348 12 c C -1.151 172.946 174.090 0.011 0.000 1.386 12 c CA -1.465 54.876 56.329 0.019 0.000 2.361 12 c CB -2.378 40.151 42.510 0.032 0.000 2.486 12 c HN 0.277 8.529 8.230 0.036 0.000 0.728 13 P HA 0.167 4.578 4.420 -0.015 0.000 0.297 13 P C -0.901 176.371 177.300 -0.046 0.000 1.307 13 P CA -1.151 61.934 63.100 -0.024 0.000 0.773 13 P CB 0.959 32.639 31.700 -0.034 0.000 1.265 14 Q N -0.522 119.236 119.800 -0.069 0.000 2.500 14 Q HA -0.235 4.063 4.340 -0.071 0.000 0.215 14 Q C 0.035 175.896 176.000 -0.231 0.000 1.062 14 Q CA 1.361 57.099 55.803 -0.109 0.000 0.996 14 Q CB 0.809 29.490 28.738 -0.094 0.000 1.239 14 Q HN 0.017 8.252 8.270 -0.059 0.000 0.578 15 N N -5.039 113.449 118.700 -0.353 0.000 2.713 15 N HA -0.336 3.918 4.740 -0.810 0.000 0.251 15 N C -1.611 173.634 175.510 -0.442 0.000 1.117 15 N CA 1.144 53.757 53.050 -0.728 0.000 0.770 15 N CB -0.252 37.510 38.487 -1.207 0.000 1.137 15 N HN 0.403 8.629 8.380 -0.256 0.000 0.566 16 S N -4.729 110.829 115.700 -0.238 0.000 2.543 16 S HA 0.477 4.966 4.470 -0.118 -0.090 0.273 16 S C -1.322 173.248 174.600 -0.049 0.000 1.152 16 S CA -0.840 57.287 58.200 -0.121 0.000 0.910 16 S CB 3.538 66.700 63.200 -0.064 0.000 1.105 16 S HN -0.777 7.365 8.310 -0.197 0.050 0.465 17 G N 0.383 109.197 108.800 0.022 0.000 2.511 17 G HA2 0.363 4.465 3.960 0.236 0.000 0.318 17 G HA3 0.363 4.489 3.960 0.276 0.000 0.318 17 G C -2.243 172.781 174.900 0.207 0.000 1.210 17 G CA -1.948 43.277 45.100 0.208 0.000 0.969 17 G HN 0.108 8.435 8.290 0.062 0.000 0.484 18 c N 0.799 119.522 118.600 0.205 0.000 2.593 18 c HA 0.091 4.696 4.570 0.058 0.000 0.409 18 c C -1.044 173.020 174.090 -0.042 0.000 1.304 18 c CA 0.512 56.887 56.329 0.076 0.000 2.007 18 c CB -1.008 41.546 42.510 0.074 0.000 2.614 18 c HN 0.404 8.815 8.230 0.301 0.000 0.585 19 F N 7.129 126.895 119.950 -0.307 0.000 2.574 19 F HA 0.375 4.595 4.527 -0.513 0.000 0.313 19 F C -2.180 173.537 175.800 -0.139 0.000 1.130 19 F CA -1.290 56.430 58.000 -0.465 0.000 0.936 19 F CB 4.754 43.239 39.000 -0.859 0.000 1.219 19 F HN 0.293 8.605 8.300 0.020 0.000 0.445 20 R N 7.921 127.926 120.500 -0.824 0.000 2.248 20 R HA 0.082 4.341 4.340 -0.291 -0.093 0.328 20 R C -0.632 175.304 176.300 -0.605 0.000 1.067 20 R CA -0.978 54.794 56.100 -0.547 0.000 0.924 20 R CB 0.190 30.196 30.300 -0.491 0.000 1.013 20 R HN 0.398 8.090 8.270 -0.964 0.000 0.454 21 H N 6.406 125.275 119.070 -0.335 0.000 3.064 21 H HA -0.202 4.331 4.556 -0.038 0.000 0.329 21 H C 0.694 175.943 175.328 -0.131 0.000 1.020 21 H CA 1.070 57.034 56.048 -0.141 0.000 1.402 21 H CB 1.581 31.321 29.762 -0.036 0.000 1.379 21 H HN 0.330 8.547 8.280 0.049 0.092 0.594 22 L N 2.680 123.885 121.223 -0.030 0.000 2.549 22 L HA -0.097 4.253 4.340 0.017 0.000 0.229 22 L C 0.576 177.466 176.870 0.034 0.000 1.158 22 L CA 1.210 56.063 54.840 0.022 0.000 0.842 22 L CB -1.504 40.595 42.059 0.066 0.000 0.952 22 L HN 0.470 8.656 8.230 -0.074 0.000 0.452 23 D N -2.928 117.515 120.400 0.071 0.000 2.561 23 D HA -0.025 4.642 4.640 0.046 0.000 0.232 23 D C -0.401 175.921 176.300 0.038 0.000 1.198 23 D CA -0.434 53.608 54.000 0.068 0.000 0.826 23 D CB -0.581 40.287 40.800 0.114 0.000 0.992 23 D HN -0.295 8.067 8.370 0.119 0.079 0.490 24 E N -5.903 114.297 120.200 0.000 0.000 2.513 24 E HA -0.496 3.810 4.350 -0.074 0.000 0.257 24 E C -1.526 175.054 176.600 -0.033 0.000 1.098 24 E CA 1.541 57.918 56.400 -0.037 0.000 0.752 24 E CB -2.542 27.140 29.700 -0.030 0.000 1.324 24 E HN -0.244 8.012 8.360 -0.010 0.098 0.403 25 R N -2.932 117.563 120.500 -0.009 0.000 2.950 25 R HA 0.306 4.604 4.340 -0.070 0.000 0.253 25 R C -1.986 174.267 176.300 -0.077 0.000 1.168 25 R CA -1.466 54.602 56.100 -0.053 0.000 1.014 25 R CB 3.358 33.601 30.300 -0.095 0.000 1.228 25 R HN -0.725 7.566 8.270 0.035 0.000 0.487 26 E N -0.214 119.908 120.200 -0.131 0.000 2.272 26 E HA 0.324 4.622 4.350 -0.086 0.000 0.269 26 E C -1.485 175.042 176.600 -0.121 0.000 0.877 26 E CA -0.549 55.788 56.400 -0.105 0.000 0.755 26 E CB 3.312 32.960 29.700 -0.087 0.000 1.192 26 E HN 0.228 8.494 8.360 -0.156 0.000 0.422 27 E N 1.682 121.862 120.200 -0.032 0.000 2.401 27 E HA 0.247 4.574 4.350 -0.039 0.000 0.280 27 E C -2.336 174.311 176.600 0.078 0.000 1.039 27 E CA -0.927 55.470 56.400 -0.004 0.000 0.814 27 E CB 4.371 34.043 29.700 -0.048 0.000 1.275 27 E HN 0.001 8.370 8.360 0.014 0.000 0.448 28 c N 0.633 119.273 118.600 0.068 0.000 2.281 28 c HA 0.553 5.299 4.570 0.081 -0.127 0.325 28 c C -0.422 173.735 174.090 0.110 0.000 1.282 28 c CA -1.724 54.653 56.329 0.079 0.000 1.640 28 c CB -0.323 42.215 42.510 0.047 0.000 2.288 28 c HN 0.449 8.705 8.230 0.044 0.000 0.507 29 K N 5.031 125.525 120.400 0.157 0.000 2.159 29 K HA 0.384 4.790 4.320 0.142 0.000 0.266 29 K C -0.535 176.150 176.600 0.141 0.000 0.975 29 K CA -1.295 55.101 56.287 0.182 0.000 0.865 29 K CB 2.476 35.139 32.500 0.272 0.000 1.087 29 K HN -0.010 8.332 8.250 0.154 0.000 0.446 30 c N 3.506 122.150 118.600 0.072 0.000 2.741 30 c HA -0.073 4.594 4.570 -0.049 -0.127 0.403 30 c C 1.079 175.159 174.090 -0.015 0.000 1.282 30 c CA 0.522 56.857 56.329 0.011 0.000 2.053 30 c CB -1.316 41.227 42.510 0.055 0.000 2.731 30 c HN 0.546 8.822 8.230 0.077 0.000 0.680 31 L N 0.010 121.176 121.223 -0.095 0.000 2.420 31 L HA -0.085 4.044 4.340 -0.353 0.000 0.198 31 L C 0.407 177.266 176.870 -0.019 0.000 1.165 31 L CA -0.181 54.559 54.840 -0.167 0.000 0.863 31 L CB 1.004 42.954 42.059 -0.181 0.000 1.371 31 L HN 0.429 8.395 8.230 -0.177 0.158 0.536 32 L N -2.911 118.272 121.223 -0.066 0.000 2.464 32 L HA -0.220 4.058 4.340 -0.104 0.000 0.264 32 L C 0.489 177.327 176.870 -0.052 0.000 1.199 32 L CA 1.133 55.929 54.840 -0.073 0.000 0.818 32 L CB 0.472 42.468 42.059 -0.105 0.000 1.102 32 L HN 0.119 8.272 8.230 -0.129 0.000 0.473 33 N N -6.526 112.093 118.700 -0.135 0.000 2.713 33 N HA -0.404 4.215 4.740 -0.200 0.000 0.251 33 N C -1.245 174.000 175.510 -0.443 0.000 1.117 33 N CA 2.195 55.084 53.050 -0.268 0.000 0.770 33 N CB -1.521 36.767 38.487 -0.333 0.000 1.137 33 N HN 0.501 8.814 8.380 -0.111 0.000 0.566 34 Y N -2.065 118.194 120.300 -0.067 0.000 2.329 34 Y HA 0.542 5.286 4.550 -0.041 -0.219 0.328 34 Y C -0.362 175.513 175.900 -0.042 0.000 0.992 34 Y CA -0.887 57.182 58.100 -0.052 0.000 1.151 34 Y CB 2.851 41.274 38.460 -0.062 0.000 1.150 34 Y HN -0.909 7.323 8.280 0.016 0.057 0.450 35 K N 2.498 122.970 120.400 0.120 0.000 2.526 35 K HA 0.316 4.670 4.320 0.056 0.000 0.256 35 K C -1.512 175.137 176.600 0.081 0.000 1.035 35 K CA -1.789 54.541 56.287 0.071 0.000 1.011 35 K CB 1.629 34.149 32.500 0.033 0.000 1.343 35 K HN 0.376 8.692 8.250 0.111 0.000 0.510 36 Q N -0.436 119.397 119.800 0.055 0.000 2.333 36 Q HA 0.042 4.413 4.340 0.052 0.000 0.267 36 Q C -1.195 174.828 176.000 0.038 0.000 1.012 36 Q CA -0.289 55.543 55.803 0.048 0.000 0.824 36 Q CB 2.317 31.082 28.738 0.047 0.000 1.290 36 Q HN 0.032 8.329 8.270 0.045 0.000 0.449 37 E N 8.438 128.659 120.200 0.034 0.000 3.132 37 E HA 0.206 4.571 4.350 0.025 0.000 0.241 37 E C -0.436 176.176 176.600 0.022 0.000 1.196 37 E CA -0.658 55.758 56.400 0.027 0.000 0.869 37 E CB 0.247 29.963 29.700 0.027 0.000 1.387 37 E HN 0.225 8.606 8.360 0.035 0.000 0.393 38 G N 4.687 113.499 108.800 0.020 0.000 4.794 38 G HA2 -0.393 3.577 3.960 0.015 0.000 0.275 38 G HA3 -0.393 3.576 3.960 0.014 0.000 0.275 38 G C -0.322 174.587 174.900 0.015 0.000 1.648 38 G CA 1.082 46.191 45.100 0.016 0.000 1.154 38 G HN 0.319 8.622 8.290 0.023 0.000 0.680 39 D N 3.082 123.490 120.400 0.013 0.000 2.516 39 D HA 0.112 4.759 4.640 0.011 0.000 0.241 39 D C -1.672 174.632 176.300 0.007 0.000 1.246 39 D CA 0.154 54.160 54.000 0.009 0.000 0.808 39 D CB 1.628 42.431 40.800 0.006 0.000 1.147 39 D HN -0.037 8.341 8.370 0.013 0.000 0.527 40 K N -0.807 119.599 120.400 0.010 0.000 2.502 40 K HA 0.327 4.644 4.320 -0.005 0.000 0.254 40 K C -1.562 175.049 176.600 0.019 0.000 0.947 40 K CA -1.427 54.864 56.287 0.007 0.000 0.834 40 K CB 0.921 33.426 32.500 0.008 0.000 1.112 40 K HN -0.724 7.535 8.250 0.015 0.000 0.427 41 c N 4.789 123.395 118.600 0.010 0.000 2.676 41 c HA 0.203 4.938 4.570 0.064 -0.126 0.416 41 c C 0.379 174.537 174.090 0.114 0.000 1.299 41 c CA 0.215 56.575 56.329 0.051 0.000 2.048 41 c CB -1.228 41.290 42.510 0.013 0.000 2.713 41 c HN 0.620 8.839 8.230 -0.018 0.000 0.624 42 V N -1.080 118.939 119.914 0.175 0.000 3.164 42 V HA 0.485 4.727 4.120 0.204 0.000 0.313 42 V C -0.798 175.421 176.094 0.209 0.000 1.188 42 V CA -3.341 59.071 62.300 0.186 0.000 1.058 42 V CB 2.270 34.143 31.823 0.084 0.000 1.110 42 V HN 0.069 8.349 8.190 0.150 0.000 0.453 43 E N 0.513 120.747 120.200 0.057 0.000 2.338 43 E HA -0.061 4.154 4.350 -0.478 -0.152 0.272 43 E C -0.831 175.691 176.600 -0.129 0.000 1.029 43 E CA 0.218 56.513 56.400 -0.176 0.000 0.872 43 E CB 0.861 30.468 29.700 -0.155 0.000 1.015 43 E HN 0.087 8.489 8.360 0.070 0.000 0.417 44 N N 5.709 124.295 118.700 -0.189 0.000 2.407 44 N HA 0.438 5.136 4.740 -0.071 0.000 0.277 44 N C -1.345 174.096 175.510 -0.115 0.000 0.995 44 N CA -2.946 50.038 53.050 -0.111 0.000 0.903 44 N CB 1.697 40.131 38.487 -0.087 0.000 1.218 44 N HN 0.230 8.316 8.380 -0.319 0.102 0.487 45 P HA 0.195 4.566 4.420 -0.082 0.000 0.245 45 P C -1.983 175.283 177.300 -0.056 0.000 1.199 45 P CA -0.114 62.944 63.100 -0.069 0.000 0.807 45 P CB 1.052 32.721 31.700 -0.053 0.000 1.002 46 N N -1.200 117.471 118.700 -0.050 0.000 2.716 46 N HA 0.300 5.015 4.740 -0.041 0.000 0.253 46 N C -2.754 172.732 175.510 -0.040 0.000 1.170 46 N CA -1.921 51.105 53.050 -0.040 0.000 0.807 46 N CB 0.533 39.002 38.487 -0.030 0.000 1.183 46 N HN -0.700 7.766 8.380 -0.050 -0.115 0.524 47 P HA 0.366 4.910 4.420 -0.042 -0.149 0.292 47 P C -1.597 175.679 177.300 -0.039 0.000 1.283 47 P CA -0.758 62.314 63.100 -0.047 0.000 0.835 47 P CB 1.541 33.203 31.700 -0.063 0.000 1.017 48 T N 0.434 114.968 114.554 -0.034 0.000 2.626 48 T HA 0.321 4.653 4.350 -0.030 0.000 0.279 48 T C -0.889 173.793 174.700 -0.029 0.000 0.983 48 T CA -2.183 59.900 62.100 -0.029 0.000 1.059 48 T CB 1.412 70.267 68.868 -0.021 0.000 1.396 48 T HN 0.559 9.350 8.240 -0.032 -0.570 0.519 49 c N -1.871 116.715 118.600 -0.024 0.000 2.964 49 c HA 0.080 4.632 4.570 -0.030 0.000 0.358 49 c C 0.738 174.819 174.090 -0.014 0.000 1.289 49 c CA -0.009 56.306 56.329 -0.023 0.000 1.856 49 c CB 0.732 43.229 42.510 -0.021 0.000 2.488 49 c HN 0.203 8.421 8.230 -0.020 0.000 0.604 50 N N 0.655 119.350 118.700 -0.010 0.000 2.609 50 N HA -0.203 4.537 4.740 -0.001 0.000 0.190 50 N C 0.053 175.562 175.510 -0.000 0.000 1.157 50 N CA 1.398 54.446 53.050 -0.003 0.000 0.918 50 N CB 0.109 38.594 38.487 -0.002 0.000 0.978 50 N HN -0.100 8.273 8.380 -0.012 0.000 0.448 51 E N -2.285 117.913 120.200 -0.004 0.000 2.364 51 E HA 0.020 4.374 4.350 0.006 0.000 0.270 51 E C -1.279 175.323 176.600 0.004 0.000 1.398 51 E CA -1.528 54.873 56.400 0.001 0.000 1.721 51 E CB -2.392 27.305 29.700 -0.004 0.000 1.525 51 E HN 0.101 8.349 8.360 -0.010 0.106 0.446 52 N N -0.827 117.877 118.700 0.007 0.000 2.629 52 N HA -0.496 4.249 4.740 0.008 0.000 0.278 52 N C -0.959 174.549 175.510 -0.004 0.000 1.102 52 N CA 0.643 53.699 53.050 0.010 0.000 0.759 52 N CB -1.755 36.749 38.487 0.028 0.000 0.911 52 N HN -0.320 7.979 8.380 0.007 0.085 0.553 53 N N -1.510 117.178 118.700 -0.020 0.000 2.522 53 N HA -0.415 4.392 4.740 -0.053 -0.099 0.281 53 N C -0.083 175.393 175.510 -0.057 0.000 1.267 53 N CA 0.768 53.789 53.050 -0.049 0.000 0.675 53 N CB -0.530 37.917 38.487 -0.066 0.000 0.890 53 N HN -0.228 8.143 8.380 -0.015 0.000 0.542 54 G N 0.515 109.282 108.800 -0.055 0.000 3.530 54 G HA2 0.063 4.042 3.960 -0.045 0.000 0.269 54 G HA3 0.063 4.252 3.960 -0.046 -0.256 0.269 54 G C -1.155 173.693 174.900 -0.086 0.000 1.314 54 G CA -0.763 44.303 45.100 -0.056 0.000 1.441 54 G HN 0.145 8.405 8.290 -0.049 0.000 0.595 55 G N -2.252 106.471 108.800 -0.128 0.000 2.421 55 G HA2 -0.212 3.610 3.960 -0.229 0.000 0.188 55 G HA3 -0.212 3.665 3.960 -0.138 0.000 0.188 55 G C -1.413 173.372 174.900 -0.192 0.000 1.001 55 G CA -0.088 44.907 45.100 -0.174 0.000 0.693 55 G HN 0.005 8.414 8.290 -0.133 -0.198 0.479 56 c N 2.245 120.759 118.600 -0.143 0.000 2.271 56 c HA 0.174 4.664 4.570 -0.133 0.000 0.323 56 c C -0.754 173.265 174.090 -0.118 0.000 1.245 56 c CA -1.330 54.927 56.329 -0.120 0.000 1.548 56 c CB -0.779 41.688 42.510 -0.072 0.000 2.214 56 c HN -0.520 7.653 8.230 -0.116 -0.013 0.477 57 D N 4.812 125.129 120.400 -0.138 0.000 2.844 57 D HA -0.286 4.334 4.640 -0.194 -0.097 0.217 57 D C 1.587 177.873 176.300 -0.023 0.000 1.121 57 D CA 1.740 55.683 54.000 -0.095 0.000 0.829 57 D CB 1.224 42.035 40.800 0.020 0.000 1.194 57 D HN -0.425 7.850 8.370 -0.160 0.000 0.513 58 A N 4.798 127.621 122.820 0.006 0.000 1.986 58 A HA -0.307 4.021 4.320 0.013 0.000 0.220 58 A C -0.003 177.620 177.584 0.066 0.000 1.171 58 A CA 2.803 54.867 52.037 0.045 0.000 0.640 58 A CB -0.222 18.829 19.000 0.084 0.000 0.811 58 A HN 0.637 8.762 8.150 -0.042 0.000 0.451 59 D N -4.356 116.107 120.400 0.105 0.000 2.354 59 D HA 0.015 4.695 4.640 0.067 0.000 0.209 59 D C -0.571 175.759 176.300 0.050 0.000 1.015 59 D CA 0.225 54.274 54.000 0.083 0.000 0.867 59 D CB 0.899 41.763 40.800 0.106 0.000 0.933 59 D HN 0.052 8.491 8.370 0.156 0.024 0.520 60 A N -1.744 121.098 122.820 0.038 0.000 2.280 60 A HA -0.066 4.342 4.320 0.018 -0.077 0.268 60 A C -0.768 176.817 177.584 0.000 0.000 1.111 60 A CA -0.333 51.712 52.037 0.013 0.000 0.814 60 A CB 0.958 19.954 19.000 -0.006 0.000 1.093 60 A HN -0.446 7.520 8.150 0.043 0.210 0.498 61 K N -1.812 118.584 120.400 -0.007 0.000 2.123 61 K HA 0.261 4.578 4.320 -0.006 0.000 0.248 61 K C -1.051 175.537 176.600 -0.021 0.000 0.969 61 K CA -0.690 55.591 56.287 -0.010 0.000 0.882 61 K CB 2.563 35.059 32.500 -0.008 0.000 1.080 61 K HN -0.094 8.026 8.250 -0.009 0.126 0.441 62 c N 1.229 119.816 118.600 -0.021 0.000 2.563 62 c HA 0.802 5.503 4.570 -0.034 -0.151 0.314 62 c C -1.013 173.063 174.090 -0.023 0.000 1.199 62 c CA -2.082 54.230 56.329 -0.028 0.000 1.564 62 c CB 2.329 44.820 42.510 -0.030 0.000 2.173 62 c HN 0.369 8.590 8.230 -0.015 0.000 0.485 63 T N 2.782 117.320 114.554 -0.026 0.000 2.912 63 T HA 0.385 4.723 4.350 -0.019 0.000 0.299 63 T C -0.961 173.725 174.700 -0.025 0.000 1.052 63 T CA -0.668 61.419 62.100 -0.022 0.000 0.996 63 T CB 2.879 71.735 68.868 -0.021 0.000 1.070 63 T HN 0.448 8.669 8.240 -0.031 0.000 0.465 64 E N 1.727 121.914 120.200 -0.021 0.000 2.759 64 E HA 0.323 4.853 4.350 -0.026 -0.195 0.220 64 E C -0.450 176.139 176.600 -0.019 0.000 0.974 64 E CA -1.353 55.034 56.400 -0.022 0.000 1.148 64 E CB 0.719 30.406 29.700 -0.022 0.000 1.059 64 E HN 0.277 8.626 8.360 -0.019 0.000 0.493 65 E N 2.261 122.451 120.200 -0.017 0.000 2.502 65 E HA -0.195 4.147 4.350 -0.014 0.000 0.261 65 E C 0.373 176.964 176.600 -0.016 0.000 0.974 65 E CA 0.940 57.331 56.400 -0.015 0.000 0.936 65 E CB -0.120 29.572 29.700 -0.014 0.000 0.926 65 E HN -0.178 8.172 8.360 -0.017 0.000 0.459 66 D N 1.351 121.742 120.400 -0.015 0.000 2.341 66 D HA -0.157 4.473 4.640 -0.016 0.000 0.235 66 D C -0.546 175.745 176.300 -0.015 0.000 1.265 66 D CA 0.998 54.989 54.000 -0.015 0.000 0.888 66 D CB 0.559 41.351 40.800 -0.013 0.000 1.192 66 D HN 0.069 8.431 8.370 -0.013 0.000 0.462 67 S N -1.030 114.661 115.700 -0.015 0.000 1.972 67 S HA 0.032 4.494 4.470 -0.013 0.000 0.236 67 S C -0.390 174.202 174.600 -0.014 0.000 0.881 67 S CA 1.479 59.670 58.200 -0.014 0.000 1.563 67 S CB 0.810 64.001 63.200 -0.016 0.000 1.099 67 S HN 0.439 8.740 8.310 -0.015 0.000 0.505 68 G N -0.593 108.198 108.800 -0.015 0.000 3.258 68 G HA2 -0.015 3.937 3.960 -0.013 0.000 0.175 68 G HA3 -0.015 3.936 3.960 -0.015 0.000 0.175 68 G C -1.034 173.857 174.900 -0.015 0.000 1.261 68 G CA 0.398 45.489 45.100 -0.014 0.000 0.881 68 G HN -0.043 8.237 8.290 -0.016 0.000 0.851 69 S N -0.265 115.425 115.700 -0.016 0.000 3.443 69 S HA -0.404 4.055 4.470 -0.017 0.000 0.635 69 S C -0.641 173.949 174.600 -0.018 0.000 2.555 69 S CA 0.433 58.623 58.200 -0.016 0.000 2.778 69 S CB -0.219 62.972 63.200 -0.014 0.000 0.331 69 S HN -0.428 7.872 8.310 -0.016 0.000 1.765 70 N N 1.626 120.316 118.700 -0.017 0.000 2.738 70 N HA -0.322 4.408 4.740 -0.018 0.000 0.249 70 N C -1.870 173.627 175.510 -0.022 0.000 1.047 70 N CA 0.076 53.115 53.050 -0.018 0.000 0.707 70 N CB -0.403 38.074 38.487 -0.017 0.000 0.937 70 N HN 0.113 8.483 8.380 -0.016 0.000 0.545 71 G N -2.645 106.140 108.800 -0.024 0.000 3.160 71 G HA2 -0.199 3.743 3.960 -0.031 0.000 0.573 71 G HA3 -0.199 3.743 3.960 -0.031 0.000 0.573 71 G C -1.151 173.731 174.900 -0.030 0.000 1.286 71 G CA -0.520 44.563 45.100 -0.030 0.000 1.151 71 G HN -0.337 7.940 8.290 -0.022 0.000 0.555 72 K N 2.749 123.130 120.400 -0.032 0.000 2.320 72 K HA -0.229 4.075 4.320 -0.027 0.000 0.273 72 K C -0.081 176.498 176.600 -0.035 0.000 1.146 72 K CA -0.100 56.168 56.287 -0.031 0.000 1.144 72 K CB -0.405 32.076 32.500 -0.032 0.000 0.878 72 K HN 0.201 8.431 8.250 -0.033 0.000 0.458 73 K N 4.443 124.824 120.400 -0.032 0.000 2.349 73 K HA -0.012 4.286 4.320 -0.037 0.000 0.289 73 K C -1.155 175.424 176.600 -0.035 0.000 1.064 73 K CA -0.023 56.244 56.287 -0.034 0.000 0.947 73 K CB 0.661 33.144 32.500 -0.029 0.000 1.007 73 K HN 0.010 8.243 8.250 -0.028 0.000 0.478 74 I N 6.709 127.254 120.570 -0.042 0.000 2.354 74 I HA 0.493 4.805 4.170 -0.038 -0.165 0.286 74 I C 0.121 176.211 176.117 -0.046 0.000 1.007 74 I CA -2.314 58.959 61.300 -0.043 0.000 1.167 74 I CB 0.467 38.437 38.000 -0.050 0.000 1.320 74 I HN 0.242 8.425 8.210 -0.046 0.000 0.458 75 T N 6.569 121.099 114.554 -0.040 0.000 2.944 75 T HA 0.259 4.583 4.350 -0.044 0.000 0.284 75 T C -1.430 173.243 174.700 -0.045 0.000 1.010 75 T CA -2.014 60.061 62.100 -0.041 0.000 1.025 75 T CB 2.322 71.170 68.868 -0.033 0.000 1.079 75 T HN 0.422 8.640 8.240 -0.036 0.000 0.516 76 c N 0.577 119.149 118.600 -0.047 0.000 2.481 76 c HA 0.612 5.328 4.570 -0.045 -0.172 0.324 76 c C -0.723 173.344 174.090 -0.039 0.000 1.170 76 c CA -0.784 55.515 56.329 -0.049 0.000 1.361 76 c CB 2.557 45.024 42.510 -0.071 0.000 1.977 76 c HN 0.595 8.798 8.230 -0.045 0.000 0.459 77 E N 3.808 123.990 120.200 -0.030 0.000 2.255 77 E HA 0.292 4.625 4.350 -0.027 0.000 0.245 77 E C -0.857 175.734 176.600 -0.015 0.000 0.909 77 E CA -1.780 54.606 56.400 -0.024 0.000 0.747 77 E CB 1.795 31.483 29.700 -0.020 0.000 1.215 77 E HN 0.240 8.477 8.360 -0.028 0.106 0.424 78 c N 6.876 125.469 118.600 -0.012 0.000 2.519 78 c HA -0.036 4.538 4.570 0.006 0.000 0.402 78 c C 0.786 174.879 174.090 0.007 0.000 1.475 78 c CA 1.408 57.739 56.329 0.003 0.000 1.504 78 c CB -1.464 41.055 42.510 0.015 0.000 2.454 78 c HN 0.753 8.972 8.230 -0.018 0.000 0.615 79 T N 2.379 116.939 114.554 0.011 0.000 3.215 79 T HA -0.154 4.201 4.350 0.008 0.000 0.254 79 T C -0.071 174.640 174.700 0.020 0.000 1.149 79 T CA 0.329 62.436 62.100 0.012 0.000 1.042 79 T CB -0.253 68.622 68.868 0.012 0.000 0.966 79 T HN 0.235 8.482 8.240 0.012 0.000 0.534 80 K N 0.899 121.314 120.400 0.025 0.000 2.185 80 K HA -0.119 4.218 4.320 0.029 0.000 0.245 80 K C -0.855 175.769 176.600 0.039 0.000 1.035 80 K CA -0.137 56.169 56.287 0.032 0.000 0.847 80 K CB -0.370 32.151 32.500 0.035 0.000 1.056 80 K HN -0.324 7.830 8.250 0.024 0.110 0.518 81 P HA 0.188 4.634 4.420 0.045 0.000 0.200 81 P C -0.313 177.042 177.300 0.092 0.000 1.204 81 P CA 0.556 63.690 63.100 0.057 0.000 0.886 81 P CB 0.064 31.796 31.700 0.052 0.000 0.718 82 D N -3.141 117.340 120.400 0.135 0.000 2.221 82 D HA -0.145 4.643 4.640 0.248 0.000 0.204 82 D C -0.631 175.871 176.300 0.337 0.000 0.982 82 D CA 1.092 55.254 54.000 0.271 0.000 0.857 82 D CB -0.165 40.780 40.800 0.241 0.000 0.934 82 D HN -0.127 8.306 8.370 0.104 0.000 0.475 83 S N -2.868 112.962 115.700 0.217 0.000 3.407 83 S HA -0.372 4.164 4.470 0.110 0.000 0.394 83 S C -1.466 173.193 174.600 0.098 0.000 0.801 83 S CA 1.157 59.430 58.200 0.121 0.000 1.347 83 S CB -1.059 62.151 63.200 0.016 0.000 1.257 83 S HN -0.270 8.106 8.310 0.162 0.031 0.618 84 Y N 5.750 126.059 120.300 0.015 0.000 2.658 84 Y HA 0.201 4.759 4.550 0.014 0.000 0.362 84 Y C -2.327 173.594 175.900 0.035 0.000 1.017 84 Y CA -2.731 55.381 58.100 0.020 0.000 1.134 84 Y CB 0.978 39.451 38.460 0.021 0.000 1.144 84 Y HN -0.329 8.151 8.280 0.284 -0.030 0.655 85 P HA -0.175 4.512 4.420 0.102 -0.206 0.252 85 P C -0.583 176.769 177.300 0.088 0.000 1.147 85 P CA 0.328 63.472 63.100 0.074 0.000 0.779 85 P CB -0.108 31.597 31.700 0.009 0.000 0.733 86 L N 3.077 124.386 121.223 0.143 0.000 1.988 86 L HA -0.263 4.076 4.340 -0.002 0.000 0.207 86 L C 1.303 178.069 176.870 -0.173 0.000 1.071 86 L CA 2.388 57.239 54.840 0.018 0.000 0.744 86 L CB 0.076 42.216 42.059 0.136 0.000 0.893 86 L HN 0.892 9.138 8.230 0.232 0.123 0.433 87 F N -1.935 118.058 119.950 0.071 0.000 2.383 87 F HA -0.033 4.518 4.527 0.041 0.000 0.241 87 F C 0.813 176.595 175.800 -0.030 0.000 1.184 87 F CA 1.356 59.363 58.000 0.011 0.000 0.992 87 F CB 0.228 39.199 39.000 -0.048 0.000 1.036 87 F HN -0.523 7.976 8.300 0.332 0.000 0.605 88 D N -2.919 117.583 120.400 0.170 0.000 2.538 88 D HA 0.141 4.805 4.640 0.039 0.000 0.231 88 D C -0.736 175.553 176.300 -0.019 0.000 1.229 88 D CA -0.082 53.945 54.000 0.045 0.000 0.828 88 D CB 1.283 42.098 40.800 0.026 0.000 1.035 88 D HN -0.015 8.475 8.370 0.200 0.000 0.495 89 G N -2.252 106.528 108.800 -0.033 0.000 2.480 89 G HA2 -0.219 3.721 3.960 -0.034 0.000 0.193 89 G HA3 -0.219 3.696 3.960 -0.074 0.000 0.193 89 G C 0.335 175.131 174.900 -0.174 0.000 1.004 89 G CA 0.169 45.225 45.100 -0.072 0.000 0.696 89 G HN -0.043 8.196 8.290 0.012 0.059 0.478 90 I N -4.029 116.327 120.570 -0.358 0.000 2.264 90 I HA -0.144 3.800 4.170 -0.529 -0.091 0.248 90 I C -1.714 173.904 176.117 -0.832 0.000 1.111 90 I CA 2.477 63.316 61.300 -0.770 0.000 1.382 90 I CB -0.074 37.143 38.000 -1.305 0.000 1.060 90 I HN -0.093 7.944 8.210 -0.287 0.000 0.418 91 F N -5.717 114.243 119.950 0.018 0.000 2.547 91 F HA 0.473 5.344 4.527 -0.067 -0.384 0.316 91 F C -1.116 174.772 175.800 0.147 0.000 1.121 91 F CA -3.661 54.384 58.000 0.075 0.000 0.911 91 F CB 1.823 41.001 39.000 0.296 0.000 1.179 91 F HN -0.644 7.496 8.300 -0.254 0.008 0.443 92 c N 2.950 121.736 118.600 0.310 0.000 2.454 92 c HA 0.317 5.070 4.570 0.176 -0.077 0.336 92 c C -1.362 172.807 174.090 0.132 0.000 1.189 92 c CA -1.250 55.186 56.329 0.178 0.000 1.877 92 c CB 2.277 44.846 42.510 0.097 0.000 2.348 92 c HN 0.034 8.699 8.230 0.355 -0.222 0.508 93 S N 0.227 116.026 115.700 0.166 0.000 2.751 93 S HA 0.317 4.797 4.470 0.015 0.000 0.310 93 S C -1.745 172.920 174.600 0.108 0.000 1.128 93 S CA -1.033 57.236 58.200 0.115 0.000 0.931 93 S CB 2.633 65.926 63.200 0.154 0.000 1.177 93 S HN 0.101 8.511 8.310 0.236 0.042 0.530 94 S N -1.521 114.184 115.700 0.009 0.000 2.661 94 S HA 0.538 4.976 4.470 -0.054 0.000 0.268 94 S C -2.196 172.338 174.600 -0.110 0.000 1.162 94 S CA -0.993 57.184 58.200 -0.038 0.000 0.817 94 S CB 2.967 66.186 63.200 0.032 0.000 1.141 94 S HN 0.012 8.336 8.310 0.023 0.000 0.477 95 S N -0.581 115.054 115.700 -0.108 0.000 2.542 95 S HA 0.339 4.772 4.470 -0.062 0.000 0.276 95 S C -1.952 172.618 174.600 -0.050 0.000 1.148 95 S CA 0.270 58.412 58.200 -0.096 0.000 0.886 95 S CB 2.472 65.569 63.200 -0.172 0.000 1.109 95 S HN 0.042 8.562 8.310 -0.075 -0.254 0.458 96 N N 0.000 118.682 118.700 -0.030 0.000 1.763 96 N HA 0.000 4.732 4.740 -0.013 0.000 0.220 96 N CA 0.000 53.041 53.050 -0.014 0.000 0.885 96 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 96 N HN 0.000 8.362 8.380 -0.031 0.000 0.667