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 1cdn_1_A DATA FIRST_RESID 1 DATA SEQUENCE KSPEELKGIF EKYAAKEGDP NQLSKEELKL LLQTEFPSLL KGGSTLDELF DATA SEQUENCE EELDKNGDGE VSFEEFQVLV KKISQ 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 K HA 0.000 4.380 4.320 0.100 0.000 0.000 1 K C 0.000 176.695 176.600 0.158 0.000 0.000 1 K CA 0.000 56.374 56.287 0.145 0.000 0.000 1 K CB 0.000 32.590 32.500 0.150 0.000 0.000 2 S N 2.935 118.711 115.700 0.127 0.000 2.573 2 S HA 0.184 4.719 4.470 0.108 0.000 0.277 2 S C 0.125 174.829 174.600 0.174 0.000 1.346 2 S CA -0.459 57.815 58.200 0.123 0.000 1.034 2 S CB -0.047 63.210 63.200 0.094 0.000 0.879 2 S HN 0.635 9.426 8.310 0.107 -0.417 0.528 3 P HA -0.290 4.315 4.420 0.307 0.000 0.218 3 P C 1.476 178.949 177.300 0.289 0.000 1.154 3 P CA 3.069 66.322 63.100 0.256 0.000 0.872 3 P CB -0.067 31.753 31.700 0.200 0.000 0.790 4 E N -2.713 117.592 120.200 0.175 0.000 2.051 4 E HA -0.311 4.090 4.350 0.085 0.000 0.192 4 E C 2.642 179.311 176.600 0.115 0.000 0.991 4 E CA 4.059 60.527 56.400 0.113 0.000 0.799 4 E CB -0.648 29.095 29.700 0.072 0.000 0.748 4 E HN 0.597 9.037 8.360 0.143 0.006 0.449 5 E N 0.412 120.693 120.200 0.135 0.000 2.077 5 E HA -0.312 4.096 4.350 0.096 0.000 0.193 5 E C 2.642 179.366 176.600 0.208 0.000 0.989 5 E CA 2.867 59.349 56.400 0.135 0.000 0.800 5 E CB -0.138 29.634 29.700 0.120 0.000 0.746 5 E HN -0.629 7.717 8.360 0.141 0.099 0.452 6 L N -1.441 119.972 121.223 0.316 0.000 2.083 6 L HA -0.409 4.229 4.340 0.497 0.000 0.209 6 L C 2.056 179.231 176.870 0.509 0.000 1.083 6 L CA 3.304 58.447 54.840 0.506 0.000 0.752 6 L CB -0.544 41.900 42.059 0.643 0.000 0.899 6 L HN 0.537 8.944 8.230 0.295 0.000 0.433 7 K N -0.426 120.164 120.400 0.317 0.000 2.026 7 K HA -0.275 3.762 4.320 -0.471 0.000 0.208 7 K C 2.307 178.887 176.600 -0.034 0.000 1.048 7 K CA 2.756 58.933 56.287 -0.182 0.000 0.929 7 K CB -0.913 31.312 32.500 -0.458 0.000 0.713 7 K HN 0.461 8.731 8.250 0.338 0.183 0.439 8 G N -0.943 107.874 108.800 0.028 0.000 2.491 8 G HA2 -0.349 3.738 3.960 -0.012 0.000 0.218 8 G HA3 -0.349 3.633 3.960 0.036 0.000 0.218 8 G C 1.641 176.581 174.900 0.066 0.000 1.180 8 G CA 2.250 47.368 45.100 0.029 0.000 0.774 8 G HN 0.115 8.373 8.290 0.054 0.064 0.562 9 I N 2.459 123.122 120.570 0.154 0.000 2.127 9 I HA -0.413 3.875 4.170 0.197 0.000 0.241 9 I C 1.451 177.717 176.117 0.248 0.000 1.075 9 I CA 2.496 63.942 61.300 0.244 0.000 1.334 9 I CB -0.967 37.231 38.000 0.330 0.000 1.040 9 I HN 0.278 8.489 8.210 0.181 0.107 0.405 10 F N 0.835 120.812 119.950 0.045 0.000 2.063 10 F HA -0.618 3.843 4.527 -0.110 0.000 0.298 10 F C 1.824 177.595 175.800 -0.048 0.000 1.109 10 F CA 4.472 62.413 58.000 -0.099 0.000 1.212 10 F CB -0.084 38.772 39.000 -0.240 0.000 0.973 10 F HN 0.377 8.755 8.300 0.324 0.116 0.480 11 E N -0.690 119.591 120.200 0.137 0.000 2.031 11 E HA -0.483 3.921 4.350 0.089 0.000 0.193 11 E C 2.362 178.921 176.600 -0.068 0.000 0.994 11 E CA 2.872 59.297 56.400 0.043 0.000 0.800 11 E CB -0.181 29.528 29.700 0.014 0.000 0.752 11 E HN 0.279 8.632 8.360 0.167 0.107 0.447 12 K N 0.274 120.615 120.400 -0.100 0.000 2.032 12 K HA -0.428 3.768 4.320 -0.207 0.000 0.218 12 K C 2.589 179.000 176.600 -0.315 0.000 1.054 12 K CA 3.334 59.474 56.287 -0.246 0.000 0.941 12 K CB -0.069 32.213 32.500 -0.364 0.000 0.720 12 K HN 0.125 8.238 8.250 -0.046 0.110 0.449 13 Y N -2.160 118.062 120.300 -0.129 0.000 2.286 13 Y HA -0.334 4.160 4.550 -0.092 0.000 0.293 13 Y C 2.251 178.041 175.900 -0.184 0.000 1.124 13 Y CA 3.028 61.044 58.100 -0.141 0.000 1.178 13 Y CB -0.221 38.157 38.460 -0.137 0.000 1.010 13 Y HN -0.093 8.171 8.280 -0.027 0.000 0.536 14 A N -0.465 122.254 122.820 -0.169 0.000 1.851 14 A HA -0.424 3.792 4.320 -0.175 0.000 0.216 14 A C 1.740 179.272 177.584 -0.086 0.000 1.195 14 A CA 2.887 54.807 52.037 -0.195 0.000 0.622 14 A CB -0.812 17.986 19.000 -0.337 0.000 0.831 14 A HN 0.383 8.385 8.150 -0.247 0.000 0.444 15 A N -2.005 120.768 122.820 -0.079 0.000 1.948 15 A HA -0.323 4.132 4.320 -0.035 -0.156 0.220 15 A C 1.803 179.352 177.584 -0.058 0.000 1.177 15 A CA 2.619 54.622 52.037 -0.056 0.000 0.636 15 A CB -0.747 18.217 19.000 -0.060 0.000 0.815 15 A HN 0.277 8.262 8.150 -0.097 0.106 0.449 16 K N -2.311 118.041 120.400 -0.079 0.000 2.103 16 K HA -0.302 3.975 4.320 -0.072 0.000 0.207 16 K C 1.568 178.151 176.600 -0.029 0.000 1.048 16 K CA 2.578 58.826 56.287 -0.065 0.000 0.930 16 K CB -0.034 32.416 32.500 -0.084 0.000 0.716 16 K HN -0.311 7.783 8.250 -0.108 0.091 0.444 17 E N -3.836 116.354 120.200 -0.017 0.000 2.033 17 E HA -0.185 4.164 4.350 -0.002 0.000 0.189 17 E C 1.188 177.783 176.600 -0.008 0.000 0.979 17 E CA 1.174 57.570 56.400 -0.006 0.000 0.802 17 E CB 1.400 31.101 29.700 0.001 0.000 0.763 17 E HN -0.422 7.800 8.360 -0.025 0.123 0.449 18 G N -2.593 106.200 108.800 -0.012 0.000 4.205 18 G HA2 -0.149 3.876 3.960 -0.012 0.000 0.200 18 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.200 18 G C -0.919 173.981 174.900 -0.000 0.000 1.190 18 G CA -0.105 44.991 45.100 -0.007 0.000 0.861 18 G HN -0.034 8.245 8.290 -0.019 0.000 0.326 19 D N 4.312 124.717 120.400 0.009 0.000 2.451 19 D HA 0.184 4.840 4.640 0.028 0.000 0.254 19 D C -0.596 175.719 176.300 0.025 0.000 1.204 19 D CA -1.239 52.776 54.000 0.025 0.000 0.896 19 D CB 0.938 41.761 40.800 0.038 0.000 1.136 19 D HN -0.225 8.150 8.370 0.009 0.000 0.499 20 P HA 0.052 4.487 4.420 0.025 0.000 0.226 20 P C -0.390 177.013 177.300 0.171 0.000 1.161 20 P CA 1.177 64.313 63.100 0.060 0.000 0.804 20 P CB 1.237 32.963 31.700 0.043 0.000 0.829 21 N N -1.861 116.956 118.700 0.195 0.000 2.356 21 N HA 0.088 5.026 4.740 0.331 0.000 0.178 21 N C -0.806 174.974 175.510 0.450 0.000 1.075 21 N CA 0.507 53.730 53.050 0.289 0.000 0.889 21 N CB 1.484 40.055 38.487 0.140 0.000 0.999 21 N HN -0.087 8.549 8.380 0.127 -0.179 0.464 22 Q N -1.414 118.571 119.800 0.308 0.000 2.285 22 Q HA 0.417 5.176 4.340 0.422 -0.165 0.269 22 Q C -1.462 174.587 176.000 0.081 0.000 1.030 22 Q CA -1.106 54.853 55.803 0.260 0.000 0.788 22 Q CB 3.032 31.863 28.738 0.155 0.000 1.266 22 Q HN -0.381 8.268 8.270 0.183 -0.269 0.438 23 L N 6.308 127.547 121.223 0.027 0.000 2.275 23 L HA 0.275 4.541 4.340 -0.124 0.000 0.288 23 L C -0.385 176.574 176.870 0.148 0.000 1.046 23 L CA -0.694 54.112 54.840 -0.056 0.000 0.805 23 L CB 1.280 43.240 42.059 -0.164 0.000 1.193 23 L HN 1.001 9.224 8.230 0.170 0.109 0.426 24 S N 4.904 120.691 115.700 0.146 0.000 2.641 24 S HA 0.103 4.826 4.470 0.422 0.000 0.261 24 S C 1.229 175.957 174.600 0.213 0.000 1.257 24 S CA -0.995 57.349 58.200 0.239 0.000 0.983 24 S CB 2.186 65.447 63.200 0.102 0.000 0.990 24 S HN 0.680 9.448 8.310 0.063 -0.420 0.572 25 K N 1.424 121.776 120.400 -0.080 0.000 2.113 25 K HA -0.325 3.850 4.320 -0.242 0.000 0.208 25 K C 2.297 178.829 176.600 -0.114 0.000 1.047 25 K CA 4.219 60.306 56.287 -0.333 0.000 0.928 25 K CB -0.430 31.678 32.500 -0.653 0.000 0.716 25 K HN 0.630 8.770 8.250 -0.184 0.000 0.446 26 E N -1.477 118.678 120.200 -0.074 0.000 2.046 26 E HA -0.213 4.104 4.350 -0.056 0.000 0.190 26 E C 2.537 179.131 176.600 -0.012 0.000 0.982 26 E CA 2.811 59.186 56.400 -0.042 0.000 0.800 26 E CB -0.554 29.130 29.700 -0.027 0.000 0.756 26 E HN -0.356 7.943 8.360 -0.067 0.021 0.449 27 E N 0.730 120.936 120.200 0.010 0.000 2.070 27 E HA -0.296 4.105 4.350 0.086 0.000 0.197 27 E C 2.725 179.297 176.600 -0.046 0.000 1.004 27 E CA 3.224 59.638 56.400 0.024 0.000 0.805 27 E CB -0.489 29.212 29.700 0.003 0.000 0.744 27 E HN -0.777 7.590 8.360 0.012 0.000 0.451 28 L N -1.192 120.025 121.223 -0.009 0.000 2.042 28 L HA -0.448 3.877 4.340 -0.024 0.000 0.210 28 L C 1.866 178.708 176.870 -0.047 0.000 1.076 28 L CA 3.410 58.254 54.840 0.007 0.000 0.749 28 L CB -0.395 41.747 42.059 0.139 0.000 0.893 28 L HN 0.175 8.428 8.230 0.039 0.000 0.432 29 K N -0.223 120.149 120.400 -0.045 0.000 2.026 29 K HA -0.351 3.951 4.320 -0.030 0.000 0.208 29 K C 2.465 179.015 176.600 -0.084 0.000 1.048 29 K CA 3.535 59.792 56.287 -0.049 0.000 0.929 29 K CB -0.114 32.358 32.500 -0.046 0.000 0.713 29 K HN 0.007 8.042 8.250 -0.037 0.193 0.439 30 L N -0.224 120.936 121.223 -0.105 0.000 2.056 30 L HA -0.290 4.018 4.340 -0.054 0.000 0.207 30 L C 1.661 178.258 176.870 -0.455 0.000 1.078 30 L CA 3.066 57.833 54.840 -0.121 0.000 0.749 30 L CB -0.229 41.868 42.059 0.065 0.000 0.901 30 L HN 0.121 8.311 8.230 -0.068 0.000 0.433 31 L N -0.741 119.943 121.223 -0.899 0.000 1.971 31 L HA -0.552 2.348 4.340 -2.401 0.000 0.215 31 L C 1.579 178.226 176.870 -0.372 0.000 1.072 31 L CA 3.713 57.838 54.840 -1.192 0.000 0.758 31 L CB -0.304 41.337 42.059 -0.697 0.000 0.889 31 L HN 0.216 8.086 8.230 -0.601 0.000 0.433 32 L N -2.542 118.609 121.223 -0.119 0.000 1.989 32 L HA -0.556 3.931 4.340 0.245 0.000 0.211 32 L C 2.241 179.130 176.870 0.031 0.000 1.071 32 L CA 3.416 58.297 54.840 0.069 0.000 0.749 32 L CB -0.563 41.533 42.059 0.062 0.000 0.890 32 L HN 0.441 8.468 8.230 -0.147 0.115 0.431 33 Q N -0.367 119.416 119.800 -0.027 0.000 2.096 33 Q HA -0.360 3.987 4.340 0.012 0.000 0.208 33 Q C 1.971 177.965 176.000 -0.011 0.000 0.993 33 Q CA 3.251 59.048 55.803 -0.010 0.000 0.862 33 Q CB 0.069 28.798 28.738 -0.015 0.000 0.915 33 Q HN 0.412 8.533 8.270 -0.059 0.114 0.416 34 T N -0.266 114.265 114.554 -0.039 0.000 2.732 34 T HA -0.179 4.181 4.350 0.016 0.000 0.261 34 T C 1.635 176.301 174.700 -0.057 0.000 1.040 34 T CA 3.584 65.682 62.100 -0.003 0.000 1.145 34 T CB 0.182 69.112 68.868 0.103 0.000 0.866 34 T HN 0.035 8.205 8.240 -0.104 0.007 0.427 35 E N -1.616 118.507 120.200 -0.128 0.000 2.216 35 E HA 0.136 4.283 4.350 -0.339 0.000 0.192 35 E C 0.038 176.303 176.600 -0.559 0.000 0.973 35 E CA 1.084 57.250 56.400 -0.390 0.000 0.851 35 E CB 1.769 31.197 29.700 -0.454 0.000 0.804 35 E HN 0.210 8.504 8.360 -0.110 0.000 0.477 36 F N -3.744 116.212 119.950 0.010 0.000 2.664 36 F HA 0.488 5.024 4.527 0.015 0.000 0.353 36 F C -2.241 173.558 175.800 -0.001 0.000 1.498 36 F CA -2.186 55.820 58.000 0.010 0.000 1.109 36 F CB 0.614 39.624 39.000 0.017 0.000 1.728 36 F HN 0.158 8.399 8.300 0.093 0.115 0.580 37 P HA -0.196 4.334 4.420 0.066 -0.070 0.220 37 P C 1.459 178.802 177.300 0.072 0.000 1.148 37 P CA 1.898 65.045 63.100 0.078 0.000 0.803 37 P CB 0.207 31.933 31.700 0.044 0.000 0.782 38 S N 1.104 116.856 115.700 0.086 0.000 2.353 38 S HA -0.265 4.231 4.470 0.043 0.000 0.222 38 S C 1.936 176.562 174.600 0.044 0.000 1.035 38 S CA 2.928 61.163 58.200 0.059 0.000 1.025 38 S CB -1.053 62.187 63.200 0.067 0.000 0.902 38 S HN 0.086 8.427 8.310 0.120 0.042 0.440 39 L N 0.608 121.862 121.223 0.052 0.000 2.349 39 L HA -0.193 4.272 4.340 -0.015 -0.134 0.220 39 L C 1.223 178.102 176.870 0.015 0.000 1.130 39 L CA 1.331 56.175 54.840 0.007 0.000 0.791 39 L CB -0.581 41.454 42.059 -0.040 0.000 0.918 39 L HN -0.631 7.658 8.230 0.099 0.000 0.444 40 L N -2.822 118.420 121.223 0.031 0.000 2.089 40 L HA -0.481 3.871 4.340 0.021 0.000 0.213 40 L C 1.500 178.377 176.870 0.012 0.000 1.079 40 L CA 2.853 57.705 54.840 0.021 0.000 0.758 40 L CB -0.346 41.724 42.059 0.018 0.000 0.891 40 L HN -0.809 7.405 8.230 0.048 0.045 0.433 41 K N -4.184 116.223 120.400 0.011 0.000 2.286 41 K HA 0.015 4.337 4.320 0.004 0.000 0.203 41 K C 0.675 177.275 176.600 0.001 0.000 1.078 41 K CA 0.375 56.665 56.287 0.006 0.000 0.957 41 K CB 1.288 33.792 32.500 0.007 0.000 1.018 41 K HN -0.030 8.106 8.250 0.015 0.124 0.484 42 G N -2.147 106.653 108.800 -0.001 0.000 2.353 42 G HA2 -0.116 3.840 3.960 -0.007 0.000 0.239 42 G HA3 -0.116 3.839 3.960 -0.009 0.000 0.239 42 G C 0.730 175.616 174.900 -0.023 0.000 1.295 42 G CA 0.388 45.482 45.100 -0.010 0.000 0.884 42 G HN -0.233 7.948 8.290 0.006 0.112 0.537 43 G N 5.608 114.393 108.800 -0.025 0.000 3.548 43 G HA2 -0.344 3.596 3.960 -0.033 0.000 0.224 43 G HA3 -0.344 3.588 3.960 -0.047 0.000 0.224 43 G C -0.723 174.163 174.900 -0.022 0.000 1.351 43 G CA 0.547 45.627 45.100 -0.033 0.000 0.905 43 G HN 0.335 8.613 8.290 -0.020 0.000 0.561 44 S N 0.840 116.531 115.700 -0.015 0.000 2.543 44 S HA 0.271 4.740 4.470 -0.002 0.000 0.274 44 S C -2.027 172.576 174.600 0.005 0.000 1.149 44 S CA -0.698 57.500 58.200 -0.003 0.000 0.866 44 S CB 2.999 66.200 63.200 0.002 0.000 1.111 44 S HN -0.164 8.063 8.310 -0.017 0.072 0.457 45 T N -0.481 114.078 114.554 0.008 0.000 2.946 45 T HA -0.070 4.445 4.350 0.007 -0.161 0.311 45 T C 1.829 176.540 174.700 0.019 0.000 1.063 45 T CA -0.172 61.934 62.100 0.009 0.000 1.139 45 T CB 0.627 69.499 68.868 0.006 0.000 0.994 45 T HN 0.014 8.258 8.240 0.007 0.000 0.547 46 L N 5.111 126.343 121.223 0.015 0.000 2.054 46 L HA -0.445 3.921 4.340 0.042 0.000 0.220 46 L C 0.912 177.807 176.870 0.042 0.000 1.081 46 L CA 4.276 59.130 54.840 0.024 0.000 0.780 46 L CB -0.214 41.841 42.059 -0.006 0.000 0.893 46 L HN 0.290 8.524 8.230 0.008 0.000 0.438 47 D N -3.449 116.957 120.400 0.010 0.000 2.117 47 D HA -0.306 4.309 4.640 -0.042 0.000 0.197 47 D C 2.269 178.626 176.300 0.095 0.000 0.987 47 D CA 4.362 58.369 54.000 0.011 0.000 0.829 47 D CB -0.713 40.077 40.800 -0.018 0.000 0.961 47 D HN 0.276 8.633 8.370 -0.004 0.011 0.460 48 E N -0.868 119.374 120.200 0.069 0.000 2.072 48 E HA -0.228 4.170 4.350 0.080 0.000 0.190 48 E C 2.121 178.774 176.600 0.088 0.000 0.982 48 E CA 1.944 58.386 56.400 0.071 0.000 0.803 48 E CB -0.265 29.457 29.700 0.037 0.000 0.755 48 E HN -0.243 8.050 8.360 0.044 0.094 0.453 49 L N 0.767 122.040 121.223 0.084 0.000 2.013 49 L HA -0.367 3.998 4.340 0.042 0.000 0.212 49 L C 1.540 178.497 176.870 0.145 0.000 1.073 49 L CA 3.135 58.023 54.840 0.081 0.000 0.753 49 L CB -0.496 41.600 42.059 0.062 0.000 0.890 49 L HN 0.223 8.317 8.230 0.070 0.178 0.432 50 F N -0.541 119.416 119.950 0.012 0.000 2.065 50 F HA -0.585 3.966 4.527 0.041 0.000 0.298 50 F C 1.294 177.108 175.800 0.024 0.000 1.112 50 F CA 4.244 62.260 58.000 0.026 0.000 1.212 50 F CB -0.138 38.876 39.000 0.023 0.000 0.975 50 F HN 0.491 8.853 8.300 0.288 0.111 0.476 51 E N -2.398 117.927 120.200 0.208 0.000 2.058 51 E HA -0.423 3.921 4.350 -0.010 0.000 0.194 51 E C 1.826 178.416 176.600 -0.017 0.000 0.997 51 E CA 2.608 59.043 56.400 0.059 0.000 0.801 51 E CB -0.766 28.993 29.700 0.098 0.000 0.746 51 E HN -0.756 7.790 8.360 0.309 0.000 0.450 52 E N -2.562 117.643 120.200 0.008 0.000 2.085 52 E HA -0.259 4.078 4.350 -0.022 0.000 0.194 52 E C 2.430 179.003 176.600 -0.045 0.000 0.994 52 E CA 1.820 58.210 56.400 -0.018 0.000 0.801 52 E CB 0.013 29.707 29.700 -0.010 0.000 0.743 52 E HN -0.203 8.185 8.360 0.046 0.000 0.453 53 L N -3.801 117.393 121.223 -0.049 0.000 2.072 53 L HA -0.190 4.114 4.340 -0.061 0.000 0.205 53 L C 1.838 178.650 176.870 -0.097 0.000 1.079 53 L CA 1.964 56.769 54.840 -0.059 0.000 0.752 53 L CB 0.519 42.573 42.059 -0.009 0.000 0.906 53 L HN 0.091 8.126 8.230 -0.021 0.183 0.436 54 D N -2.314 117.975 120.400 -0.184 0.000 2.848 54 D HA -0.085 4.572 4.640 -0.193 -0.133 0.232 54 D C 0.913 177.141 176.300 -0.120 0.000 1.107 54 D CA -0.450 53.418 54.000 -0.219 0.000 1.020 54 D CB -1.511 39.037 40.800 -0.421 0.000 1.148 54 D HN 0.132 8.370 8.370 -0.220 0.000 0.453 55 K N 1.768 122.120 120.400 -0.080 0.000 2.103 55 K HA -0.357 3.932 4.320 -0.052 0.000 0.207 55 K C 1.612 178.184 176.600 -0.047 0.000 1.048 55 K CA 2.168 58.421 56.287 -0.056 0.000 0.930 55 K CB -0.334 32.136 32.500 -0.050 0.000 0.716 55 K HN 0.210 8.327 8.250 -0.077 0.087 0.444 56 N N -4.236 114.436 118.700 -0.046 0.000 2.453 56 N HA -0.220 4.505 4.740 -0.026 0.000 0.183 56 N C 0.972 176.463 175.510 -0.032 0.000 1.041 56 N CA 1.055 54.086 53.050 -0.032 0.000 0.900 56 N CB 0.181 38.654 38.487 -0.023 0.000 0.961 56 N HN -0.144 8.600 8.380 -0.053 -0.396 0.443 57 G N -0.652 108.118 108.800 -0.049 0.000 2.148 57 G HA2 -0.349 3.748 3.960 -0.047 0.000 0.254 57 G HA3 -0.349 3.598 3.960 -0.023 0.000 0.254 57 G C 0.095 174.981 174.900 -0.024 0.000 0.981 57 G CA 1.111 46.189 45.100 -0.037 0.000 0.670 57 G HN 0.058 8.172 8.290 -0.069 0.135 0.528 58 D N -0.746 119.636 120.400 -0.029 0.000 2.194 58 D HA -0.146 4.498 4.640 0.007 0.000 0.204 58 D C 1.018 177.322 176.300 0.006 0.000 0.964 58 D CA 0.401 54.398 54.000 -0.005 0.000 0.846 58 D CB 0.442 41.244 40.800 0.003 0.000 0.962 58 D HN -0.486 7.885 8.370 -0.042 -0.026 0.490 59 G N -0.289 108.483 108.800 -0.047 0.000 3.246 59 G HA2 -0.266 3.747 3.960 -0.007 0.000 0.196 59 G HA3 -0.266 3.770 3.960 0.127 0.000 0.196 59 G C -0.991 173.739 174.900 -0.284 0.000 2.019 59 G CA -0.160 44.928 45.100 -0.020 0.000 1.385 59 G HN -0.486 8.136 8.290 -0.106 -0.396 0.484 60 E N 2.516 122.684 120.200 -0.054 0.000 2.374 60 E HA 0.087 4.506 4.350 0.018 -0.057 0.260 60 E C -0.770 175.762 176.600 -0.114 0.000 1.101 60 E CA -0.173 56.215 56.400 -0.019 0.000 0.907 60 E CB 1.278 31.056 29.700 0.130 0.000 1.014 60 E HN -0.051 8.635 8.360 0.024 -0.312 0.427 61 V N 2.094 121.987 119.914 -0.036 0.000 2.370 61 V HA 0.169 4.264 4.120 -0.043 0.000 0.279 61 V C -0.082 176.172 176.094 0.267 0.000 1.029 61 V CA -1.572 60.755 62.300 0.045 0.000 0.870 61 V CB -0.318 31.550 31.823 0.074 0.000 0.984 61 V HN 0.674 8.799 8.190 0.056 0.099 0.451 62 S N 7.848 123.672 115.700 0.207 0.000 2.614 62 S HA 0.442 5.399 4.470 0.369 -0.266 0.265 62 S C 1.302 175.962 174.600 0.100 0.000 1.303 62 S CA -0.471 57.862 58.200 0.221 0.000 1.000 62 S CB 1.966 65.219 63.200 0.087 0.000 0.935 62 S HN 0.613 9.401 8.310 0.102 -0.417 0.551 63 F N 2.700 122.277 119.950 -0.623 0.000 2.202 63 F HA -0.379 3.386 4.527 -1.270 0.000 0.301 63 F C 1.046 176.739 175.800 -0.177 0.000 1.082 63 F CA 3.769 61.192 58.000 -0.962 0.000 1.313 63 F CB 0.366 38.619 39.000 -1.246 0.000 1.024 63 F HN -0.173 7.928 8.300 -0.332 0.000 0.495 64 E N -2.664 117.447 120.200 -0.148 0.000 2.015 64 E HA -0.378 3.832 4.350 -0.233 0.000 0.191 64 E C 2.757 179.277 176.600 -0.133 0.000 0.991 64 E CA 2.940 59.252 56.400 -0.147 0.000 0.802 64 E CB -1.029 28.643 29.700 -0.047 0.000 0.759 64 E HN -0.032 8.275 8.360 -0.053 0.022 0.447 65 E N -0.029 120.141 120.200 -0.050 0.000 2.204 65 E HA -0.284 4.023 4.350 -0.072 0.000 0.194 65 E C 2.306 178.896 176.600 -0.017 0.000 0.989 65 E CA 2.139 58.515 56.400 -0.040 0.000 0.824 65 E CB -0.648 29.037 29.700 -0.025 0.000 0.756 65 E HN -0.522 7.826 8.360 -0.020 0.000 0.477 66 F N 2.896 122.771 119.950 -0.124 0.000 2.236 66 F HA -0.414 4.101 4.527 -0.020 0.000 0.302 66 F C 1.340 177.022 175.800 -0.197 0.000 1.073 66 F CA 3.056 61.003 58.000 -0.088 0.000 1.336 66 F CB 0.048 39.080 39.000 0.054 0.000 1.040 66 F HN 0.525 8.926 8.300 0.183 0.009 0.507 67 Q N -1.661 117.913 119.800 -0.376 0.000 2.297 67 Q HA -0.371 3.595 4.340 -0.623 0.000 0.208 67 Q C 2.210 177.994 176.000 -0.360 0.000 0.981 67 Q CA 2.305 57.837 55.803 -0.453 0.000 0.876 67 Q CB -1.264 27.277 28.738 -0.328 0.000 0.921 67 Q HN -0.044 7.920 8.270 -0.252 0.155 0.446 68 V N 0.537 120.291 119.914 -0.266 0.000 2.469 68 V HA -0.468 3.545 4.120 -0.178 0.000 0.251 68 V C 1.880 177.819 176.094 -0.259 0.000 1.064 68 V CA 4.634 66.809 62.300 -0.208 0.000 1.066 68 V CB -0.794 30.946 31.823 -0.139 0.000 0.667 68 V HN 0.358 8.261 8.190 -0.221 0.155 0.461 69 L N -0.559 120.436 121.223 -0.381 0.000 2.044 69 L HA -0.238 3.930 4.340 -0.288 0.000 0.205 69 L C 1.345 177.949 176.870 -0.443 0.000 1.075 69 L CA 3.581 58.173 54.840 -0.414 0.000 0.747 69 L CB -0.341 41.393 42.059 -0.542 0.000 0.903 69 L HN 0.109 7.918 8.230 -0.461 0.144 0.435 70 V N -0.411 119.181 119.914 -0.537 0.000 2.392 70 V HA -0.598 3.305 4.120 -0.362 0.000 0.249 70 V C 1.934 177.881 176.094 -0.245 0.000 1.059 70 V CA 4.804 66.877 62.300 -0.378 0.000 1.051 70 V CB -0.797 30.811 31.823 -0.357 0.000 0.658 70 V HN -0.756 6.935 8.190 -0.710 0.073 0.455 71 K N 0.546 120.810 120.400 -0.227 0.000 1.991 71 K HA -0.379 3.864 4.320 -0.129 0.000 0.212 71 K C 1.761 178.275 176.600 -0.144 0.000 1.049 71 K CA 3.050 59.242 56.287 -0.158 0.000 0.932 71 K CB -0.640 31.774 32.500 -0.143 0.000 0.717 71 K HN 0.306 8.286 8.250 -0.271 0.107 0.441 72 K N -1.248 119.053 120.400 -0.164 0.000 2.044 72 K HA -0.256 4.133 4.320 -0.111 -0.136 0.210 72 K C 2.579 179.092 176.600 -0.146 0.000 1.049 72 K CA 2.821 59.022 56.287 -0.144 0.000 0.927 72 K CB -0.541 31.868 32.500 -0.152 0.000 0.713 72 K HN -0.426 7.711 8.250 -0.189 0.000 0.443 73 I N -0.729 119.724 120.570 -0.195 0.000 2.127 73 I HA -0.449 3.625 4.170 -0.161 0.000 0.241 73 I C 1.902 177.961 176.117 -0.097 0.000 1.075 73 I CA 2.845 64.041 61.300 -0.172 0.000 1.334 73 I CB 0.186 38.043 38.000 -0.238 0.000 1.040 73 I HN 0.140 8.030 8.210 -0.245 0.173 0.405 74 S N -0.528 115.116 115.700 -0.093 0.000 2.370 74 S HA -0.241 4.205 4.470 -0.040 0.000 0.226 74 S C 0.673 175.242 174.600 -0.050 0.000 1.033 74 S CA 2.306 60.470 58.200 -0.060 0.000 1.011 74 S CB 0.170 63.333 63.200 -0.062 0.000 0.852 74 S HN -0.119 7.943 8.310 -0.123 0.175 0.457 75 Q N 0.000 119.763 119.800 -0.062 0.000 2.315 75 Q HA 0.000 4.316 4.340 -0.040 0.000 0.214 75 Q CA 0.000 55.773 55.803 -0.050 0.000 1.022 75 Q CB 0.000 28.704 28.738 -0.056 0.000 1.108 75 Q HN 0.000 8.135 8.270 -0.080 0.087 0.481