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 2dag_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLDE SVIIQLVEMG FPMDACRKAV YYTGNSGAEA AMNWVMSHMD DATA SEQUENCE DPDFANPLIL PGSSGPGSSG PSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.000 1 G C 0.000 174.899 174.900 -0.001 0.000 0.000 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.000 2 S N 1.101 116.800 115.700 -0.002 0.000 2.572 2 S HA 0.255 4.724 4.470 -0.002 0.000 0.274 2 S C -1.310 173.288 174.600 -0.003 0.000 1.150 2 S CA -0.277 57.922 58.200 -0.002 0.000 0.944 2 S CB 3.468 66.666 63.200 -0.002 0.000 1.071 2 S HN -0.102 8.207 8.310 -0.002 0.000 0.479 3 S N 4.843 120.542 115.700 -0.003 0.000 2.711 3 S HA -0.086 4.382 4.470 -0.004 0.000 0.335 3 S C 1.100 175.697 174.600 -0.005 0.000 1.175 3 S CA -0.105 58.093 58.200 -0.004 0.000 1.372 3 S CB 0.080 63.278 63.200 -0.003 0.000 1.337 3 S HN 0.290 8.599 8.310 -0.002 0.000 0.572 4 G N 5.094 113.891 108.800 -0.005 0.000 2.701 4 G HA2 -0.203 3.754 3.960 -0.006 0.000 0.215 4 G HA3 -0.203 3.753 3.960 -0.006 0.000 0.215 4 G C 0.230 175.126 174.900 -0.008 0.000 1.297 4 G CA 1.274 46.371 45.100 -0.006 0.000 0.807 4 G HN 0.221 8.508 8.290 -0.005 0.000 0.608 5 S N -1.668 114.027 115.700 -0.008 0.000 1.694 5 S HA -0.298 4.165 4.470 -0.010 0.000 0.236 5 S C -0.727 173.866 174.600 -0.012 0.000 0.821 5 S CA 1.421 59.614 58.200 -0.010 0.000 1.530 5 S CB -0.288 62.906 63.200 -0.011 0.000 1.703 5 S HN 0.150 8.456 8.310 -0.008 0.000 0.517 6 S N -0.189 115.505 115.700 -0.011 0.000 3.547 6 S HA -0.257 4.207 4.470 -0.011 0.000 0.832 6 S C -0.363 174.228 174.600 -0.014 0.000 1.254 6 S CA 1.035 59.228 58.200 -0.012 0.000 0.991 6 S CB 0.317 63.511 63.200 -0.010 0.000 0.544 6 S HN 0.164 8.403 8.310 -0.010 0.064 0.369 7 G N 1.491 110.283 108.800 -0.014 0.000 2.920 7 G HA2 -0.346 3.607 3.960 -0.011 0.000 0.210 7 G HA3 -0.346 3.604 3.960 -0.017 0.000 0.210 7 G C -1.085 173.804 174.900 -0.019 0.000 0.806 7 G CA -0.355 44.736 45.100 -0.015 0.000 0.853 7 G HN 0.254 8.537 8.290 -0.012 0.000 0.333 8 L N 2.554 123.768 121.223 -0.016 0.000 0.591 8 L HA -0.335 3.993 4.340 -0.020 0.000 0.356 8 L C -1.841 175.015 176.870 -0.022 0.000 1.007 8 L CA 0.647 55.474 54.840 -0.021 0.000 1.223 8 L CB 0.466 42.508 42.059 -0.028 0.000 0.022 8 L HN -0.139 8.084 8.230 -0.012 0.000 0.093 9 D N -0.526 119.859 120.400 -0.025 0.000 2.505 9 D HA 0.231 4.861 4.640 -0.018 0.000 0.250 9 D C 0.047 176.335 176.300 -0.020 0.000 1.164 9 D CA -0.322 53.666 54.000 -0.020 0.000 0.870 9 D CB 1.717 42.506 40.800 -0.018 0.000 1.160 9 D HN 0.044 8.396 8.370 -0.029 0.000 0.549 10 E N 3.942 124.132 120.200 -0.017 0.000 2.107 10 E HA -0.257 4.082 4.350 -0.018 0.000 0.191 10 E C 1.454 178.051 176.600 -0.006 0.000 0.982 10 E CA 2.939 59.331 56.400 -0.014 0.000 0.809 10 E CB -0.264 29.428 29.700 -0.014 0.000 0.756 10 E HN 0.508 8.858 8.360 -0.016 0.000 0.459 11 S N 1.077 116.775 115.700 -0.004 0.000 2.389 11 S HA -0.289 4.183 4.470 0.004 0.000 0.231 11 S C 1.729 176.331 174.600 0.004 0.000 1.052 11 S CA 3.561 61.762 58.200 0.001 0.000 1.053 11 S CB -0.332 62.868 63.200 0.000 0.000 0.886 11 S HN 0.419 8.725 8.310 -0.007 0.000 0.456 12 V N 0.643 120.556 119.914 -0.002 0.000 2.323 12 V HA -0.333 3.789 4.120 0.003 0.000 0.244 12 V C 1.599 177.695 176.094 0.003 0.000 1.041 12 V CA 3.128 65.427 62.300 -0.002 0.000 1.025 12 V CB -0.143 31.673 31.823 -0.011 0.000 0.656 12 V HN -0.761 7.423 8.190 -0.007 0.002 0.451 13 I N 0.074 120.643 120.570 -0.001 0.000 2.118 13 I HA -0.645 3.529 4.170 0.006 0.000 0.241 13 I C 2.010 178.144 176.117 0.029 0.000 1.070 13 I CA 4.689 65.993 61.300 0.007 0.000 1.327 13 I CB -0.381 37.616 38.000 -0.005 0.000 1.034 13 I HN -1.066 7.074 8.210 -0.009 0.065 0.405 14 I N -0.195 120.389 120.570 0.023 0.000 2.091 14 I HA -0.681 3.511 4.170 0.036 0.000 0.240 14 I C 1.852 177.999 176.117 0.051 0.000 1.046 14 I CA 5.075 66.395 61.300 0.033 0.000 1.306 14 I CB -0.475 37.538 38.000 0.022 0.000 1.018 14 I HN 0.644 8.742 8.210 0.012 0.120 0.404 15 Q N -1.647 118.179 119.800 0.043 0.000 1.967 15 Q HA -0.468 3.905 4.340 0.055 0.000 0.210 15 Q C 2.952 179.006 176.000 0.091 0.000 1.005 15 Q CA 3.181 59.017 55.803 0.055 0.000 0.862 15 Q CB -0.156 28.605 28.738 0.039 0.000 0.939 15 Q HN -0.688 7.600 8.270 0.030 0.000 0.417 16 L N -1.308 119.961 121.223 0.077 0.000 1.997 16 L HA -0.450 3.963 4.340 0.122 0.000 0.216 16 L C 2.588 179.619 176.870 0.268 0.000 1.074 16 L CA 2.862 57.770 54.840 0.112 0.000 0.763 16 L CB -0.542 41.504 42.059 -0.022 0.000 0.890 16 L HN -0.227 8.028 8.230 0.042 0.000 0.434 17 V N -2.210 117.813 119.914 0.182 0.000 2.469 17 V HA -0.399 4.074 4.120 0.244 -0.206 0.251 17 V C 3.442 179.628 176.094 0.153 0.000 1.064 17 V CA 3.810 66.217 62.300 0.179 0.000 1.066 17 V CB -0.839 31.045 31.823 0.103 0.000 0.667 17 V HN 0.509 8.595 8.190 0.118 0.175 0.461 18 E N -0.660 119.617 120.200 0.128 0.000 2.208 18 E HA -0.226 4.169 4.350 0.076 0.000 0.193 18 E C 1.576 178.246 176.600 0.117 0.000 0.988 18 E CA 2.079 58.537 56.400 0.097 0.000 0.828 18 E CB -0.082 29.662 29.700 0.073 0.000 0.763 18 E HN 0.198 8.382 8.360 0.118 0.247 0.478 19 M N -3.658 116.058 119.600 0.192 0.000 2.476 19 M HA -0.131 4.434 4.480 0.143 0.000 0.262 19 M C 0.117 176.495 176.300 0.130 0.000 1.079 19 M CA 1.255 56.686 55.300 0.219 0.000 1.104 19 M CB 1.171 34.002 32.600 0.385 0.000 1.409 19 M HN -0.256 8.025 8.290 0.234 0.150 0.467 20 G N -1.421 107.450 108.800 0.118 0.000 2.629 20 G HA2 -0.259 3.693 3.960 -0.014 0.000 0.154 20 G HA3 -0.259 3.612 3.960 -0.148 0.000 0.154 20 G C -1.451 173.297 174.900 -0.253 0.000 1.077 20 G CA -0.533 44.525 45.100 -0.070 0.000 0.831 20 G HN -0.658 7.595 8.290 0.208 0.162 0.495 21 F N -0.831 119.178 119.950 0.099 0.000 2.603 21 F HA 0.347 4.974 4.527 0.168 0.000 0.317 21 F C -2.060 173.778 175.800 0.064 0.000 1.066 21 F CA -3.054 55.029 58.000 0.137 0.000 0.941 21 F CB 2.578 41.703 39.000 0.210 0.000 1.291 21 F HN -0.704 7.771 8.300 0.293 0.000 0.472 22 P HA 0.236 4.685 4.420 0.049 0.000 0.282 22 P C -0.130 177.204 177.300 0.057 0.000 1.274 22 P CA -0.375 62.757 63.100 0.054 0.000 0.770 22 P CB 0.515 32.172 31.700 -0.071 0.000 0.867 23 M N 6.087 125.712 119.600 0.042 0.000 2.226 23 M HA -0.598 3.912 4.480 0.049 0.000 0.257 23 M C 1.222 177.520 176.300 -0.003 0.000 1.070 23 M CA 5.423 60.739 55.300 0.026 0.000 1.087 23 M CB -0.398 32.206 32.600 0.006 0.000 1.278 23 M HN 0.671 8.983 8.290 0.036 0.000 0.426 24 D N -2.716 117.667 120.400 -0.028 0.000 2.160 24 D HA -0.406 4.196 4.640 -0.063 0.000 0.189 24 D C 2.213 178.492 176.300 -0.035 0.000 1.003 24 D CA 3.716 57.687 54.000 -0.048 0.000 0.846 24 D CB -1.249 39.520 40.800 -0.051 0.000 0.949 24 D HN 0.348 8.701 8.370 -0.028 0.000 0.446 25 A N -0.625 122.165 122.820 -0.050 0.000 1.917 25 A HA -0.361 4.009 4.320 0.083 0.000 0.219 25 A C 2.200 179.865 177.584 0.135 0.000 1.182 25 A CA 3.144 55.175 52.037 -0.010 0.000 0.633 25 A CB -0.763 17.954 19.000 -0.471 0.000 0.819 25 A HN 0.185 8.278 8.150 -0.096 0.000 0.448 26 C N -2.370 116.985 119.300 0.092 0.000 2.425 26 C HA -0.422 4.103 4.460 0.108 0.000 0.277 26 C C 2.100 177.085 174.990 -0.009 0.000 1.280 26 C CA 5.725 64.785 59.018 0.071 0.000 1.744 26 C CB -0.267 27.513 27.740 0.067 0.000 1.989 26 C HN 0.410 8.485 8.230 0.067 0.195 0.491 27 R N -1.773 118.703 120.500 -0.040 0.000 2.235 27 R HA -0.257 4.033 4.340 -0.084 0.000 0.213 27 R C 2.282 178.485 176.300 -0.161 0.000 1.059 27 R CA 2.987 59.029 56.100 -0.097 0.000 0.997 27 R CB -0.463 29.769 30.300 -0.113 0.000 0.884 27 R HN 0.664 8.692 8.270 -0.027 0.226 0.462 28 K N 0.549 120.857 120.400 -0.154 0.000 2.044 28 K HA -0.221 3.877 4.320 -0.369 0.000 0.204 28 K C 1.661 177.889 176.600 -0.620 0.000 1.049 28 K CA 3.121 59.237 56.287 -0.284 0.000 0.945 28 K CB -0.047 32.497 32.500 0.072 0.000 0.724 28 K HN -0.016 8.007 8.250 -0.057 0.192 0.440 29 A N -0.033 122.394 122.820 -0.656 0.000 1.842 29 A HA -0.326 2.740 4.320 -2.091 0.000 0.217 29 A C 2.436 179.717 177.584 -0.504 0.000 1.206 29 A CA 3.297 54.833 52.037 -0.836 0.000 0.630 29 A CB -0.919 18.049 19.000 -0.054 0.000 0.839 29 A HN -0.067 7.940 8.150 -0.238 0.000 0.447 30 V N 0.064 119.832 119.914 -0.242 0.000 2.233 30 V HA -0.473 3.568 4.120 -0.131 0.000 0.252 30 V C 2.175 178.166 176.094 -0.172 0.000 1.063 30 V CA 4.514 66.720 62.300 -0.155 0.000 1.032 30 V CB -0.533 31.237 31.823 -0.088 0.000 0.645 30 V HN -0.601 7.487 8.190 -0.170 0.000 0.446 31 Y N 0.500 120.594 120.300 -0.343 0.000 1.979 31 Y HA -0.559 3.835 4.550 -0.261 0.000 0.262 31 Y C 2.021 177.711 175.900 -0.350 0.000 1.142 31 Y CA 3.440 61.319 58.100 -0.369 0.000 1.096 31 Y CB -0.448 37.695 38.460 -0.528 0.000 0.958 31 Y HN -0.756 7.460 8.280 -0.106 0.000 0.484 32 Y N -2.212 117.684 120.300 -0.674 0.000 2.040 32 Y HA -0.531 3.530 4.550 -0.815 0.000 0.275 32 Y C 2.579 178.183 175.900 -0.493 0.000 1.171 32 Y CA 3.223 60.893 58.100 -0.718 0.000 1.123 32 Y CB -0.475 37.459 38.460 -0.876 0.000 0.963 32 Y HN 0.421 8.153 8.280 -0.748 0.100 0.493 33 T N -7.479 106.900 114.554 -0.292 0.000 2.897 33 T HA -0.354 3.950 4.350 -0.077 0.000 0.271 33 T C 1.221 175.844 174.700 -0.130 0.000 1.084 33 T CA 1.983 63.991 62.100 -0.153 0.000 1.123 33 T CB 0.369 69.162 68.868 -0.125 0.000 0.865 33 T HN 0.237 8.099 8.240 -0.448 0.109 0.496 34 G N 1.004 109.696 108.800 -0.180 0.000 2.212 34 G HA2 -0.434 3.503 3.960 -0.156 0.000 0.255 34 G HA3 -0.434 3.454 3.960 -0.120 0.000 0.255 34 G C -0.702 174.150 174.900 -0.081 0.000 1.062 34 G CA -0.247 44.772 45.100 -0.135 0.000 0.815 34 G HN -0.184 7.690 8.290 -0.246 0.268 0.497 35 N N -0.974 117.679 118.700 -0.079 0.000 2.438 35 N HA -0.417 4.291 4.740 -0.054 0.000 0.295 35 N C -1.220 174.267 175.510 -0.039 0.000 1.416 35 N CA 1.257 54.276 53.050 -0.052 0.000 0.646 35 N CB -0.588 37.876 38.487 -0.037 0.000 0.955 35 N HN 0.395 8.582 8.380 -0.104 0.131 0.502 36 S N 4.558 120.239 115.700 -0.032 0.000 2.701 36 S HA 0.132 4.592 4.470 -0.018 0.000 0.228 36 S C -1.501 173.093 174.600 -0.010 0.000 0.948 36 S CA -0.480 57.709 58.200 -0.019 0.000 1.129 36 S CB 0.393 63.584 63.200 -0.016 0.000 1.352 36 S HN 0.360 8.648 8.310 -0.035 0.000 0.446 37 G N 0.417 109.209 108.800 -0.012 0.000 2.707 37 G HA2 -0.259 3.697 3.960 -0.006 0.000 0.686 37 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.686 37 G C -0.882 174.015 174.900 -0.006 0.000 1.315 37 G CA -0.276 44.821 45.100 -0.006 0.000 0.832 37 G HN -0.893 7.387 8.290 -0.016 0.000 0.573 38 A N 0.627 123.446 122.820 -0.003 0.000 1.855 38 A HA -0.316 3.999 4.320 -0.009 0.000 0.213 38 A C 1.373 178.957 177.584 0.000 0.000 1.195 38 A CA 2.485 54.519 52.037 -0.004 0.000 0.610 38 A CB -0.362 18.638 19.000 -0.000 0.000 0.837 38 A HN 0.390 8.540 8.150 -0.001 0.000 0.444 39 E N -0.648 119.556 120.200 0.005 0.000 2.086 39 E HA -0.423 3.932 4.350 0.008 0.000 0.205 39 E C 2.261 178.872 176.600 0.018 0.000 1.027 39 E CA 3.826 60.232 56.400 0.010 0.000 0.830 39 E CB -0.433 29.273 29.700 0.011 0.000 0.751 39 E HN 0.438 8.801 8.360 0.005 0.000 0.456 40 A N -1.724 121.108 122.820 0.021 0.000 1.865 40 A HA -0.273 4.073 4.320 0.044 0.000 0.217 40 A C 1.890 179.511 177.584 0.062 0.000 1.191 40 A CA 2.912 54.972 52.037 0.037 0.000 0.623 40 A CB -0.974 18.041 19.000 0.025 0.000 0.826 40 A HN 0.060 8.218 8.150 0.014 0.000 0.444 41 A N -1.210 121.630 122.820 0.034 0.000 1.859 41 A HA -0.471 3.874 4.320 0.041 0.000 0.217 41 A C 2.072 179.709 177.584 0.088 0.000 1.198 41 A CA 2.867 54.928 52.037 0.040 0.000 0.629 41 A CB -0.590 18.402 19.000 -0.012 0.000 0.830 41 A HN -0.603 7.554 8.150 0.012 0.000 0.446 42 M N -1.650 117.962 119.600 0.019 0.000 2.088 42 M HA -0.635 3.784 4.480 -0.101 0.000 0.256 42 M C 2.315 178.623 176.300 0.012 0.000 1.071 42 M CA 4.307 59.589 55.300 -0.031 0.000 1.097 42 M CB -0.529 32.046 32.600 -0.042 0.000 1.315 42 M HN 0.715 8.880 8.290 0.003 0.127 0.406 43 N N -0.746 117.980 118.700 0.043 0.000 2.036 43 N HA -0.422 4.322 4.740 0.006 0.000 0.199 43 N C 1.623 177.180 175.510 0.079 0.000 1.036 43 N CA 3.558 56.635 53.050 0.045 0.000 0.870 43 N CB -0.253 38.270 38.487 0.060 0.000 1.055 43 N HN -0.180 8.224 8.380 0.041 0.000 0.436 44 W N 0.079 121.362 121.300 -0.028 0.000 2.305 44 W HA -0.410 4.280 4.660 0.050 0.000 0.308 44 W C 1.722 178.237 176.519 -0.006 0.000 1.226 44 W CA 4.189 61.539 57.345 0.009 0.000 1.253 44 W CB 0.068 29.527 29.460 -0.001 0.000 1.146 44 W HN -0.209 8.151 8.180 0.301 0.000 0.507 45 V N -0.436 119.613 119.914 0.226 0.000 2.307 45 V HA -0.548 3.555 4.120 -0.028 0.000 0.245 45 V C 2.299 178.192 176.094 -0.335 0.000 1.045 45 V CA 3.367 65.628 62.300 -0.065 0.000 1.024 45 V CB -0.822 30.936 31.823 -0.108 0.000 0.651 45 V HN -0.079 8.161 8.190 0.266 0.110 0.449 46 M N -2.826 116.664 119.600 -0.184 0.000 2.267 46 M HA -0.292 4.102 4.480 -0.143 0.000 0.263 46 M C 1.791 177.979 176.300 -0.188 0.000 1.063 46 M CA 0.983 56.193 55.300 -0.150 0.000 1.090 46 M CB -1.692 30.866 32.600 -0.069 0.000 1.392 46 M HN 0.801 8.835 8.290 -0.104 0.194 0.422 47 S N -2.881 112.687 115.700 -0.220 0.000 2.387 47 S HA -0.188 4.163 4.470 -0.199 0.000 0.221 47 S C 2.535 176.916 174.600 -0.364 0.000 1.041 47 S CA 2.842 60.889 58.200 -0.255 0.000 0.959 47 S CB 0.867 63.921 63.200 -0.242 0.000 0.843 47 S HN -0.034 8.005 8.310 -0.201 0.150 0.488 48 H N 3.572 122.257 119.070 -0.642 0.000 2.270 48 H HA -0.236 4.004 4.556 -0.527 0.000 0.299 48 H C 2.133 177.184 175.328 -0.462 0.000 1.077 48 H CA 4.188 59.858 56.048 -0.630 0.000 1.294 48 H CB 0.415 29.628 29.762 -0.915 0.000 1.371 48 H HN 0.352 8.244 8.280 -0.449 0.118 0.491 49 M N -3.529 115.628 119.600 -0.738 0.000 2.252 49 M HA -0.385 3.653 4.480 -0.736 0.000 0.257 49 M C 0.739 176.922 176.300 -0.195 0.000 1.077 49 M CA 3.548 58.436 55.300 -0.685 0.000 1.066 49 M CB -0.523 31.683 32.600 -0.657 0.000 1.380 49 M HN 0.585 8.183 8.290 -0.956 0.118 0.412 50 D N 0.560 120.838 120.400 -0.203 0.000 2.190 50 D HA -0.172 4.409 4.640 -0.098 0.000 0.200 50 D C 0.323 176.576 176.300 -0.077 0.000 0.992 50 D CA 1.905 55.829 54.000 -0.127 0.000 0.854 50 D CB 0.511 41.220 40.800 -0.152 0.000 0.936 50 D HN -0.584 7.472 8.370 -0.268 0.154 0.462 51 D N -1.899 118.458 120.400 -0.071 0.000 2.217 51 D HA 0.342 4.968 4.640 -0.025 0.000 0.248 51 D C -0.963 175.386 176.300 0.081 0.000 1.008 51 D CA -2.171 51.819 54.000 -0.017 0.000 0.914 51 D CB 1.954 42.721 40.800 -0.055 0.000 1.182 51 D HN 0.306 8.465 8.370 -0.110 0.145 0.451 52 P HA -0.036 4.466 4.420 0.135 0.000 0.241 52 P C -1.133 176.242 177.300 0.125 0.000 1.191 52 P CA 0.790 63.952 63.100 0.104 0.000 0.771 52 P CB 0.448 32.184 31.700 0.060 0.000 0.929 53 D N -4.255 116.218 120.400 0.122 0.000 2.434 53 D HA -0.097 4.789 4.640 0.104 -0.184 0.232 53 D C -0.676 175.758 176.300 0.223 0.000 1.166 53 D CA -0.245 53.833 54.000 0.129 0.000 0.830 53 D CB -1.269 39.585 40.800 0.090 0.000 0.960 53 D HN 0.101 8.471 8.370 0.092 0.055 0.497 54 F N 1.105 121.121 119.950 0.109 0.000 2.188 54 F HA -0.014 4.659 4.527 0.242 0.000 0.289 54 F C -0.142 175.781 175.800 0.204 0.000 1.082 54 F CA 1.726 59.833 58.000 0.177 0.000 1.282 54 F CB 0.620 39.706 39.000 0.143 0.000 1.060 54 F HN -0.856 7.548 8.300 0.346 0.104 0.493 55 A N -1.900 120.742 122.820 -0.297 0.000 1.933 55 A HA -0.342 3.509 4.320 -0.781 0.000 0.218 55 A C -0.066 177.419 177.584 -0.165 0.000 1.175 55 A CA 1.606 53.404 52.037 -0.398 0.000 0.628 55 A CB -0.194 18.717 19.000 -0.147 0.000 0.814 55 A HN 0.125 8.301 8.150 0.044 0.000 0.444 56 N N -1.309 117.370 118.700 -0.035 0.000 2.226 56 N HA -0.153 4.590 4.740 0.005 0.000 0.232 56 N C -1.340 174.183 175.510 0.022 0.000 1.255 56 N CA -0.750 52.309 53.050 0.016 0.000 0.855 56 N CB -1.267 37.259 38.487 0.066 0.000 1.095 56 N HN -0.144 8.237 8.380 0.010 0.006 0.444 57 P HA -0.027 4.398 4.420 0.008 0.000 0.289 57 P C -0.332 177.010 177.300 0.070 0.000 1.299 57 P CA -0.535 62.579 63.100 0.024 0.000 0.766 57 P CB 0.835 32.537 31.700 0.003 0.000 1.226 58 L N -1.925 119.323 121.223 0.042 0.000 2.476 58 L HA -0.226 4.215 4.340 0.168 0.000 0.264 58 L C 1.074 177.995 176.870 0.086 0.000 1.224 58 L CA 0.211 55.095 54.840 0.073 0.000 0.821 58 L CB 0.653 42.686 42.059 -0.043 0.000 1.101 58 L HN -0.227 8.000 8.230 -0.006 0.000 0.488 59 I N 0.234 120.883 120.570 0.133 0.000 2.996 59 I HA -0.276 3.965 4.170 0.118 0.000 0.311 59 I C 0.038 176.192 176.117 0.062 0.000 1.219 59 I CA 1.937 63.305 61.300 0.113 0.000 1.452 59 I CB -0.025 38.058 38.000 0.138 0.000 1.319 59 I HN 0.263 8.589 8.210 0.192 0.000 0.564 60 L N 7.955 129.210 121.223 0.053 0.000 2.360 60 L HA 0.388 4.742 4.340 0.022 0.000 0.271 60 L C -1.203 175.686 176.870 0.031 0.000 1.057 60 L CA -2.575 52.285 54.840 0.033 0.000 0.803 60 L CB 0.613 42.689 42.059 0.029 0.000 1.207 60 L HN -0.038 8.229 8.230 0.062 0.000 0.445 61 P HA 0.014 4.448 4.420 0.022 0.000 0.249 61 P C -0.459 176.852 177.300 0.019 0.000 1.737 61 P CA -0.337 62.774 63.100 0.018 0.000 1.128 61 P CB -1.626 30.080 31.700 0.010 0.000 1.942 62 G N 4.883 113.698 108.800 0.024 0.000 2.540 62 G HA2 -0.392 3.582 3.960 0.025 0.000 0.260 62 G HA3 -0.392 3.579 3.960 0.019 0.000 0.260 62 G C -0.215 174.697 174.900 0.020 0.000 0.993 62 G CA -0.187 44.926 45.100 0.022 0.000 1.327 62 G HN -0.113 8.165 8.290 0.029 0.030 0.485 63 S N 0.635 116.349 115.700 0.023 0.000 2.784 63 S HA -0.172 4.310 4.470 0.019 0.000 0.322 63 S C 0.636 175.246 174.600 0.016 0.000 1.234 63 S CA 1.318 59.530 58.200 0.020 0.000 1.064 63 S CB 0.619 63.834 63.200 0.024 0.000 0.787 63 S HN 0.105 8.432 8.310 0.028 0.000 0.506 64 S N 4.695 120.403 115.700 0.013 0.000 2.979 64 S HA 0.133 4.610 4.470 0.011 0.000 0.243 64 S C -0.163 174.443 174.600 0.010 0.000 1.036 64 S CA -0.093 58.113 58.200 0.011 0.000 0.846 64 S CB 1.026 64.231 63.200 0.009 0.000 0.806 64 S HN 0.255 8.573 8.310 0.013 0.000 0.568 65 G N 3.467 112.272 108.800 0.009 0.000 3.565 65 G HA2 0.264 4.229 3.960 0.008 0.000 0.346 65 G HA3 0.264 4.228 3.960 0.006 0.000 0.346 65 G C -2.349 172.557 174.900 0.009 0.000 1.363 65 G CA -0.953 44.152 45.100 0.008 0.000 1.134 65 G HN -0.244 8.051 8.290 0.009 0.000 0.471 66 P HA 0.186 4.613 4.420 0.013 0.000 0.274 66 P C -0.185 177.121 177.300 0.010 0.000 1.231 66 P CA -0.774 62.334 63.100 0.012 0.000 0.790 66 P CB 0.789 32.498 31.700 0.015 0.000 0.951 67 G N 1.826 110.632 108.800 0.010 0.000 4.782 67 G HA2 0.138 4.103 3.960 0.008 0.000 0.327 67 G HA3 0.138 4.102 3.960 0.007 0.000 0.327 67 G C -0.822 174.084 174.900 0.010 0.000 1.466 67 G CA 0.002 45.108 45.100 0.009 0.000 1.017 67 G HN 0.143 8.440 8.290 0.012 0.000 0.543 68 S N 0.599 116.306 115.700 0.011 0.000 2.546 68 S HA 0.341 4.818 4.470 0.012 0.000 0.274 68 S C -0.376 174.230 174.600 0.011 0.000 1.121 68 S CA -0.416 57.791 58.200 0.013 0.000 0.887 68 S CB 1.534 64.744 63.200 0.017 0.000 1.094 68 S HN -0.419 7.898 8.310 0.011 0.000 0.474 69 S N 3.026 118.733 115.700 0.011 0.000 3.429 69 S HA 0.103 4.579 4.470 0.009 0.000 0.237 69 S C -0.577 174.029 174.600 0.011 0.000 1.037 69 S CA 0.450 58.656 58.200 0.010 0.000 0.806 69 S CB 0.832 64.036 63.200 0.008 0.000 0.882 69 S HN 0.448 8.765 8.310 0.012 0.000 0.556 70 G N 4.000 112.807 108.800 0.011 0.000 3.038 70 G HA2 -0.098 3.870 3.960 0.014 0.000 0.241 70 G HA3 -0.098 3.870 3.960 0.014 0.000 0.241 70 G C -2.542 172.363 174.900 0.009 0.000 0.968 70 G CA -0.487 44.620 45.100 0.012 0.000 0.949 70 G HN -0.135 8.162 8.290 0.011 0.000 0.394 71 P HA 0.254 4.677 4.420 0.006 0.000 0.276 71 P C -0.799 176.504 177.300 0.006 0.000 1.243 71 P CA -0.876 62.228 63.100 0.006 0.000 0.768 71 P CB 0.925 32.628 31.700 0.005 0.000 0.856 72 S N 2.700 118.403 115.700 0.005 0.000 2.351 72 S HA -0.162 4.311 4.470 0.004 0.000 0.220 72 S C 0.731 175.332 174.600 0.003 0.000 1.035 72 S CA 1.764 59.966 58.200 0.004 0.000 1.031 72 S CB 0.217 63.419 63.200 0.002 0.000 0.928 72 S HN 0.212 8.525 8.310 0.004 0.000 0.433 73 S N -0.679 115.022 115.700 0.002 0.000 2.654 73 S HA 0.355 4.826 4.470 0.002 0.000 0.283 73 S C -0.699 173.902 174.600 0.002 0.000 1.180 73 S CA -0.422 57.779 58.200 0.002 0.000 1.021 73 S CB 1.549 64.749 63.200 0.001 0.000 1.018 73 S HN -0.075 8.236 8.310 0.002 0.000 0.532 74 G N 0.000 108.801 108.800 0.002 0.000 0.000 74 G HA2 0.000 nan 3.960 nan 0.000 0.000 74 G HA3 0.000 3.961 3.960 0.002 0.000 0.000 74 G CA 0.000 45.101 45.100 0.002 0.000 0.000 74 G HN 0.000 8.291 8.290 0.001 0.000 0.000