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 2dae_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQID FQVLHDLRQK FPEVPEVVVS RCMLQNNNNL DACCAVLSQE DATA SEQUENCE STRYLYGEGD LNFSDDSGIS GPSSG 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 3.963 3.960 0.005 0.000 0.000 1 G C 0.000 174.903 174.900 0.004 0.000 0.000 1 G CA 0.000 45.103 45.100 0.006 0.000 0.000 2 S N 1.158 116.860 115.700 0.004 0.000 2.537 2 S HA 0.286 4.758 4.470 0.003 0.000 0.286 2 S C 0.314 174.915 174.600 0.002 0.000 1.299 2 S CA 0.639 58.841 58.200 0.003 0.000 1.067 2 S CB 1.655 64.857 63.200 0.004 0.000 0.864 2 S HN -0.002 8.311 8.310 0.006 0.000 0.494 3 S N 3.419 119.120 115.700 0.001 0.000 2.527 3 S HA 0.068 4.538 4.470 0.000 0.000 0.225 3 S C -0.013 174.587 174.600 -0.001 0.000 1.046 3 S CA 0.407 58.607 58.200 -0.000 0.000 0.929 3 S CB 0.297 63.496 63.200 -0.000 0.000 0.851 3 S HN 0.397 8.708 8.310 0.000 0.000 0.565 4 G N 1.077 109.876 108.800 -0.002 0.000 2.684 4 G HA2 -0.025 3.932 3.960 -0.004 0.000 0.255 4 G HA3 -0.025 3.932 3.960 -0.004 0.000 0.255 4 G C -1.525 173.372 174.900 -0.004 0.000 1.219 4 G CA -0.560 44.538 45.100 -0.004 0.000 0.901 4 G HN -0.101 8.188 8.290 -0.002 0.000 0.548 5 S N -1.464 114.233 115.700 -0.005 0.000 2.509 5 S HA 0.062 4.530 4.470 -0.004 0.000 0.297 5 S C -0.046 174.550 174.600 -0.007 0.000 1.118 5 S CA -0.524 57.673 58.200 -0.005 0.000 1.074 5 S CB 2.118 65.315 63.200 -0.006 0.000 1.038 5 S HN -0.140 8.166 8.310 -0.006 0.000 0.498 6 S N 3.585 119.282 115.700 -0.005 0.000 2.537 6 S HA -0.049 4.417 4.470 -0.007 0.000 0.286 6 S C 0.687 175.280 174.600 -0.011 0.000 1.299 6 S CA 1.077 59.273 58.200 -0.006 0.000 1.067 6 S CB 0.547 63.745 63.200 -0.003 0.000 0.864 6 S HN 0.073 8.381 8.310 -0.004 0.000 0.494 7 G N 3.436 112.227 108.800 -0.016 0.000 2.849 7 G HA2 0.183 4.128 3.960 -0.024 0.000 0.174 7 G HA3 0.183 4.124 3.960 -0.031 0.000 0.174 7 G C -1.825 173.058 174.900 -0.029 0.000 1.370 7 G CA -0.228 44.857 45.100 -0.025 0.000 1.040 7 G HN 0.305 8.586 8.290 -0.015 0.000 0.582 8 Q N -0.692 119.078 119.800 -0.050 0.000 2.309 8 Q HA 0.156 4.475 4.340 -0.034 0.000 0.264 8 Q C -0.669 175.280 176.000 -0.086 0.000 1.008 8 Q CA -1.182 54.583 55.803 -0.063 0.000 0.853 8 Q CB 2.305 30.988 28.738 -0.090 0.000 1.314 8 Q HN 0.026 8.259 8.270 -0.061 0.000 0.448 9 I N 1.003 121.544 120.570 -0.050 0.000 3.017 9 I HA -0.250 3.924 4.170 0.005 0.000 0.310 9 I C -0.754 175.273 176.117 -0.149 0.000 1.220 9 I CA 0.716 62.007 61.300 -0.016 0.000 1.450 9 I CB 0.439 38.515 38.000 0.126 0.000 1.317 9 I HN -0.018 8.185 8.210 -0.011 0.000 0.570 10 D N 7.127 127.496 120.400 -0.052 0.000 2.472 10 D HA 0.113 4.595 4.640 -0.263 0.000 0.234 10 D C 0.071 176.437 176.300 0.109 0.000 1.088 10 D CA -1.916 52.032 54.000 -0.087 0.000 0.882 10 D CB 0.771 41.550 40.800 -0.034 0.000 1.037 10 D HN 0.157 8.540 8.370 0.021 0.000 0.520 11 F N 5.955 125.921 119.950 0.028 0.000 2.069 11 F HA -0.470 4.089 4.527 0.053 0.000 0.298 11 F C 1.714 177.555 175.800 0.068 0.000 1.113 11 F CA 1.684 59.713 58.000 0.048 0.000 1.214 11 F CB -1.075 37.950 39.000 0.041 0.000 0.978 11 F HN 0.247 8.268 8.300 -0.466 0.000 0.474 12 Q N -0.345 119.591 119.800 0.227 0.000 2.197 12 Q HA -0.454 3.965 4.340 0.131 0.000 0.211 12 Q C 2.457 178.538 176.000 0.136 0.000 0.993 12 Q CA 3.595 59.479 55.803 0.135 0.000 0.883 12 Q CB -0.354 28.420 28.738 0.060 0.000 0.916 12 Q HN 0.271 8.654 8.270 0.176 -0.007 0.418 13 V N -1.355 118.628 119.914 0.116 0.000 2.488 13 V HA -0.358 3.812 4.120 0.085 0.000 0.246 13 V C 1.816 177.980 176.094 0.117 0.000 1.046 13 V CA 3.780 66.136 62.300 0.094 0.000 1.053 13 V CB -0.024 31.832 31.823 0.056 0.000 0.679 13 V HN -0.103 8.370 8.190 0.103 -0.221 0.458 14 L N 1.312 122.626 121.223 0.151 0.000 1.988 14 L HA -0.354 4.038 4.340 0.087 0.000 0.207 14 L C 1.139 178.090 176.870 0.134 0.000 1.071 14 L CA 3.669 58.588 54.840 0.132 0.000 0.744 14 L CB -0.678 41.475 42.059 0.157 0.000 0.893 14 L HN 0.061 8.189 8.230 0.187 0.214 0.433 15 H N 0.114 119.233 119.070 0.081 0.000 2.267 15 H HA -0.565 4.018 4.556 0.044 0.000 0.291 15 H C 1.743 177.109 175.328 0.063 0.000 1.094 15 H CA 4.959 61.043 56.048 0.060 0.000 1.227 15 H CB -0.131 29.666 29.762 0.058 0.000 1.351 15 H HN 0.760 9.105 8.280 0.303 0.117 0.483 16 D N -1.890 118.637 120.400 0.211 0.000 2.172 16 D HA -0.339 4.394 4.640 0.154 0.000 0.196 16 D C 2.621 178.991 176.300 0.117 0.000 0.999 16 D CA 3.149 57.235 54.000 0.143 0.000 0.856 16 D CB -0.024 40.847 40.800 0.119 0.000 0.934 16 D HN -0.556 7.953 8.370 0.232 0.000 0.453 17 L N -1.356 119.945 121.223 0.131 0.000 2.049 17 L HA -0.277 4.246 4.340 0.306 0.000 0.203 17 L C 2.120 179.108 176.870 0.197 0.000 1.074 17 L CA 2.486 57.453 54.840 0.212 0.000 0.749 17 L CB -0.198 41.939 42.059 0.130 0.000 0.907 17 L HN -0.165 8.009 8.230 0.120 0.128 0.439 18 R N -0.861 119.674 120.500 0.058 0.000 2.178 18 R HA -0.461 4.023 4.340 0.029 -0.126 0.257 18 R C 2.787 179.063 176.300 -0.041 0.000 1.163 18 R CA 3.202 59.286 56.100 -0.026 0.000 0.981 18 R CB -0.749 29.438 30.300 -0.188 0.000 0.878 18 R HN 0.550 8.663 8.270 0.034 0.177 0.454 19 Q N -2.731 117.034 119.800 -0.060 0.000 2.046 19 Q HA -0.215 4.073 4.340 -0.088 0.000 0.200 19 Q C 1.718 177.671 176.000 -0.079 0.000 0.975 19 Q CA 2.564 58.329 55.803 -0.064 0.000 0.836 19 Q CB -0.276 28.443 28.738 -0.032 0.000 0.896 19 Q HN -0.141 8.090 8.270 -0.049 0.010 0.428 20 K N -3.101 117.254 120.400 -0.075 0.000 2.097 20 K HA -0.147 3.982 4.320 -0.317 0.000 0.205 20 K C 1.144 177.377 176.600 -0.612 0.000 1.050 20 K CA 2.168 58.248 56.287 -0.346 0.000 0.938 20 K CB 0.759 33.058 32.500 -0.335 0.000 0.718 20 K HN -0.370 7.819 8.250 0.026 0.077 0.442 21 F N -3.192 116.733 119.950 -0.042 0.000 2.531 21 F HA 0.455 4.960 4.527 -0.037 0.000 0.333 21 F C -1.965 173.800 175.800 -0.059 0.000 1.292 21 F CA -2.852 55.120 58.000 -0.047 0.000 1.184 21 F CB -0.441 38.526 39.000 -0.054 0.000 1.426 21 F HN 0.352 8.682 8.300 0.273 0.133 0.559 22 P HA -0.025 4.440 4.420 -0.007 -0.049 0.219 22 P C 0.318 177.624 177.300 0.010 0.000 1.154 22 P CA 1.073 64.173 63.100 -0.001 0.000 0.826 22 P CB 0.433 32.111 31.700 -0.037 0.000 0.795 23 E N -1.913 118.298 120.200 0.019 0.000 2.077 23 E HA -0.288 4.066 4.350 0.007 0.000 0.193 23 E C -0.527 176.091 176.600 0.031 0.000 0.989 23 E CA 1.440 57.852 56.400 0.020 0.000 0.800 23 E CB -0.891 28.820 29.700 0.019 0.000 0.746 23 E HN 0.198 8.567 8.360 0.015 0.000 0.452 24 V N 0.665 120.611 119.914 0.053 0.000 2.788 24 V HA -0.071 4.050 4.120 0.002 0.000 0.307 24 V C -1.377 174.711 176.094 -0.009 0.000 1.069 24 V CA -1.642 60.666 62.300 0.013 0.000 1.173 24 V CB -0.724 31.104 31.823 0.009 0.000 0.925 24 V HN -0.453 7.795 8.190 0.097 0.000 0.492 25 P HA 0.123 4.539 4.420 -0.006 0.000 0.276 25 P C 0.102 177.381 177.300 -0.034 0.000 1.264 25 P CA -0.637 62.455 63.100 -0.013 0.000 0.769 25 P CB 0.737 32.448 31.700 0.019 0.000 0.840 26 E N 6.379 126.562 120.200 -0.027 0.000 2.065 26 E HA -0.529 3.798 4.350 -0.038 0.000 0.201 26 E C 1.661 178.247 176.600 -0.024 0.000 1.016 26 E CA 4.316 60.697 56.400 -0.031 0.000 0.818 26 E CB -0.214 29.466 29.700 -0.032 0.000 0.749 26 E HN 0.496 8.843 8.360 -0.022 0.000 0.453 27 V N -1.598 118.309 119.914 -0.011 0.000 2.311 27 V HA -0.387 3.736 4.120 0.005 0.000 0.256 27 V C 1.730 177.824 176.094 0.001 0.000 1.077 27 V CA 3.083 65.384 62.300 0.003 0.000 1.067 27 V CB -0.649 31.182 31.823 0.013 0.000 0.659 27 V HN -0.044 8.140 8.190 -0.010 0.000 0.451 28 V N -1.134 118.774 119.914 -0.011 0.000 2.323 28 V HA -0.490 3.639 4.120 0.014 0.000 0.244 28 V C 1.924 177.971 176.094 -0.077 0.000 1.041 28 V CA 4.369 66.651 62.300 -0.030 0.000 1.025 28 V CB -0.200 31.585 31.823 -0.064 0.000 0.656 28 V HN -0.505 7.573 8.190 -0.014 0.103 0.451 29 V N -0.024 119.829 119.914 -0.102 0.000 2.250 29 V HA -0.618 3.394 4.120 -0.179 0.000 0.250 29 V C 2.259 178.314 176.094 -0.065 0.000 1.060 29 V CA 4.495 66.724 62.300 -0.118 0.000 1.030 29 V CB -0.767 30.993 31.823 -0.105 0.000 0.643 29 V HN 0.009 8.074 8.190 -0.094 0.069 0.445 30 S N -0.246 115.440 115.700 -0.023 0.000 2.389 30 S HA -0.434 4.049 4.470 0.022 0.000 0.229 30 S C 1.786 176.387 174.600 0.001 0.000 1.048 30 S CA 3.617 61.822 58.200 0.009 0.000 1.117 30 S CB -0.319 62.900 63.200 0.032 0.000 1.020 30 S HN 0.498 8.687 8.310 -0.020 0.109 0.430 31 R N 0.308 120.808 120.500 0.001 0.000 2.204 31 R HA -0.324 4.025 4.340 0.015 0.000 0.253 31 R C 1.656 177.953 176.300 -0.006 0.000 1.172 31 R CA 2.872 58.977 56.100 0.007 0.000 0.994 31 R CB -0.083 30.229 30.300 0.019 0.000 0.874 31 R HN -0.610 7.661 8.270 0.002 0.000 0.462 32 C N -2.152 117.129 119.300 -0.031 0.000 2.518 32 C HA -0.165 4.274 4.460 -0.034 0.000 0.279 32 C C 1.706 176.674 174.990 -0.035 0.000 1.279 32 C CA 1.821 60.810 59.018 -0.048 0.000 1.703 32 C CB 0.713 28.391 27.740 -0.103 0.000 2.072 32 C HN 0.033 8.051 8.230 -0.044 0.185 0.487 33 M N 0.500 120.081 119.600 -0.031 0.000 2.065 33 M HA -0.456 4.010 4.480 -0.023 0.000 0.259 33 M C 2.656 178.954 176.300 -0.005 0.000 1.069 33 M CA 4.386 59.677 55.300 -0.015 0.000 1.110 33 M CB -0.431 32.171 32.600 0.004 0.000 1.328 33 M HN -0.112 8.099 8.290 -0.036 0.058 0.405 34 L N -4.043 117.182 121.223 0.003 0.000 2.349 34 L HA -0.320 4.023 4.340 0.005 0.000 0.220 34 L C 2.090 178.962 176.870 0.003 0.000 1.130 34 L CA 2.373 57.217 54.840 0.006 0.000 0.791 34 L CB -0.861 41.206 42.059 0.014 0.000 0.918 34 L HN 0.452 8.574 8.230 0.006 0.112 0.444 35 Q N -3.180 116.620 119.800 -0.001 0.000 2.297 35 Q HA -0.086 4.257 4.340 0.005 0.000 0.203 35 Q C 0.973 176.970 176.000 -0.004 0.000 0.931 35 Q CA 1.716 57.519 55.803 0.000 0.000 0.885 35 Q CB 1.127 29.866 28.738 0.002 0.000 0.991 35 Q HN -0.281 7.786 8.270 -0.005 0.200 0.498 36 N N -1.181 117.513 118.700 -0.010 0.000 2.279 36 N HA 0.100 4.835 4.740 -0.009 0.000 0.226 36 N C -1.241 174.264 175.510 -0.009 0.000 1.126 36 N CA -0.419 52.624 53.050 -0.012 0.000 0.846 36 N CB -0.199 38.277 38.487 -0.020 0.000 1.050 36 N HN -0.334 7.910 8.380 -0.013 0.129 0.502 37 N N -2.480 116.216 118.700 -0.007 0.000 2.693 37 N HA -0.431 4.305 4.740 -0.007 0.000 0.249 37 N C -2.003 173.501 175.510 -0.009 0.000 1.119 37 N CA 1.790 54.836 53.050 -0.008 0.000 0.717 37 N CB -0.449 38.033 38.487 -0.008 0.000 1.071 37 N HN -0.042 8.248 8.380 -0.005 0.088 0.555 38 N N -6.408 112.288 118.700 -0.007 0.000 2.413 38 N HA -0.364 4.376 4.740 -0.000 0.000 0.282 38 N C -1.920 173.588 175.510 -0.003 0.000 1.368 38 N CA 0.981 54.028 53.050 -0.004 0.000 0.627 38 N CB -0.890 37.591 38.487 -0.009 0.000 0.899 38 N HN 0.469 8.699 8.380 -0.007 0.145 0.517 39 N N 0.012 118.710 118.700 -0.004 0.000 2.405 39 N HA 0.117 4.859 4.740 0.003 0.000 0.285 39 N C -1.637 173.877 175.510 0.005 0.000 1.262 39 N CA -1.458 51.592 53.050 -0.000 0.000 0.773 39 N CB 2.625 41.108 38.487 -0.006 0.000 1.490 39 N HN -0.243 8.131 8.380 -0.009 0.000 0.486 40 L N -0.730 120.502 121.223 0.016 0.000 2.208 40 L HA 0.135 4.497 4.340 0.037 0.000 0.196 40 L C 1.269 178.159 176.870 0.033 0.000 1.130 40 L CA 2.072 56.932 54.840 0.032 0.000 0.791 40 L CB 1.040 43.124 42.059 0.042 0.000 0.969 40 L HN 0.226 8.465 8.230 0.015 0.000 0.468 41 D N -1.029 119.391 120.400 0.033 0.000 2.078 41 D HA -0.291 4.385 4.640 0.061 0.000 0.193 41 D C 1.912 178.220 176.300 0.015 0.000 0.990 41 D CA 3.460 57.482 54.000 0.036 0.000 0.827 41 D CB -0.427 40.390 40.800 0.030 0.000 0.975 41 D HN 0.324 8.711 8.370 0.029 0.000 0.451 42 A N -1.159 121.663 122.820 0.003 0.000 2.054 42 A HA -0.305 4.010 4.320 -0.007 0.000 0.223 42 A C 2.305 179.869 177.584 -0.032 0.000 1.169 42 A CA 3.200 55.231 52.037 -0.011 0.000 0.655 42 A CB -0.802 18.192 19.000 -0.010 0.000 0.812 42 A HN 0.328 8.482 8.150 0.006 0.000 0.462 43 C N -2.700 116.574 119.300 -0.043 0.000 2.564 43 C HA -0.090 4.308 4.460 -0.104 0.000 0.281 43 C C 1.474 176.364 174.990 -0.166 0.000 1.314 43 C CA 1.105 60.063 59.018 -0.101 0.000 1.706 43 C CB -0.551 27.132 27.740 -0.094 0.000 2.109 43 C HN -0.844 7.225 8.230 -0.023 0.148 0.502 44 C N 1.753 121.005 119.300 -0.080 0.000 2.363 44 C HA -0.625 3.721 4.460 -0.189 0.000 0.274 44 C C 1.233 176.233 174.990 0.016 0.000 1.183 44 C CA 5.301 64.330 59.018 0.018 0.000 1.771 44 C CB -0.014 27.870 27.740 0.240 0.000 2.059 44 C HN 0.764 8.816 8.230 -0.013 0.171 0.455 45 A N -0.704 122.128 122.820 0.020 0.000 1.842 45 A HA -0.377 3.983 4.320 0.067 0.000 0.217 45 A C 1.718 179.285 177.584 -0.028 0.000 1.206 45 A CA 3.448 55.498 52.037 0.022 0.000 0.630 45 A CB -0.908 18.098 19.000 0.010 0.000 0.839 45 A HN 0.684 8.741 8.150 0.017 0.103 0.447 46 V N -1.371 118.502 119.914 -0.069 0.000 2.370 46 V HA -0.504 3.585 4.120 -0.052 0.000 0.252 46 V C 2.429 178.433 176.094 -0.150 0.000 1.068 46 V CA 3.967 66.214 62.300 -0.088 0.000 1.061 46 V CB -0.694 31.076 31.823 -0.089 0.000 0.656 46 V HN -0.704 7.448 8.190 -0.063 0.000 0.455 47 L N -1.026 120.019 121.223 -0.296 0.000 2.109 47 L HA -0.404 3.673 4.340 -0.439 0.000 0.207 47 L C 2.220 178.983 176.870 -0.179 0.000 1.086 47 L CA 3.661 58.177 54.840 -0.539 0.000 0.760 47 L CB -0.761 40.437 42.059 -1.434 0.000 0.910 47 L HN 1.055 8.874 8.230 -0.310 0.224 0.437 48 S N -0.186 115.547 115.700 0.056 0.000 2.356 48 S HA -0.325 4.424 4.470 0.465 0.000 0.223 48 S C 2.051 176.724 174.600 0.122 0.000 1.032 48 S CA 3.549 61.896 58.200 0.245 0.000 1.005 48 S CB -0.203 63.120 63.200 0.205 0.000 0.867 48 S HN 0.499 8.588 8.310 0.005 0.224 0.449 49 Q N -0.552 119.280 119.800 0.053 0.000 2.137 49 Q HA -0.138 4.234 4.340 0.053 0.000 0.198 49 Q C 2.422 178.458 176.000 0.060 0.000 0.960 49 Q CA 2.559 58.388 55.803 0.044 0.000 0.847 49 Q CB -0.220 28.528 28.738 0.017 0.000 0.915 49 Q HN 0.123 8.407 8.270 0.023 0.000 0.448 50 E N 0.537 120.749 120.200 0.020 0.000 2.028 50 E HA -0.339 4.083 4.350 0.120 0.000 0.191 50 E C 2.347 179.001 176.600 0.091 0.000 0.988 50 E CA 2.806 59.227 56.400 0.034 0.000 0.799 50 E CB -0.222 29.403 29.700 -0.126 0.000 0.755 50 E HN 0.393 8.537 8.360 -0.030 0.198 0.447 51 S N 0.503 116.214 115.700 0.019 0.000 2.401 51 S HA -0.400 4.068 4.470 -0.003 0.000 0.236 51 S C 2.201 176.935 174.600 0.223 0.000 1.058 51 S CA 3.524 61.785 58.200 0.102 0.000 1.151 51 S CB -0.119 63.198 63.200 0.195 0.000 1.049 51 S HN 0.672 8.837 8.310 -0.022 0.132 0.432 52 T N 2.584 117.271 114.554 0.221 0.000 2.721 52 T HA -0.401 4.186 4.350 0.396 0.000 0.268 52 T C 1.442 176.294 174.700 0.254 0.000 1.038 52 T CA 4.832 67.093 62.100 0.268 0.000 1.145 52 T CB -0.386 68.580 68.868 0.164 0.000 0.858 52 T HN -0.468 7.881 8.240 0.182 0.000 0.459 53 R N 0.265 120.912 120.500 0.245 0.000 2.120 53 R HA -0.168 4.516 4.340 0.150 -0.254 0.234 53 R C 2.753 179.187 176.300 0.223 0.000 1.123 53 R CA 2.317 58.553 56.100 0.227 0.000 0.975 53 R CB -0.583 29.871 30.300 0.256 0.000 0.866 53 R HN 0.039 8.325 8.270 0.232 0.123 0.446 54 Y N -2.717 117.619 120.300 0.060 0.000 2.510 54 Y HA -0.091 4.479 4.550 0.034 0.000 0.273 54 Y C 0.922 176.843 175.900 0.034 0.000 1.119 54 Y CA 2.095 60.220 58.100 0.042 0.000 1.286 54 Y CB 0.247 38.729 38.460 0.036 0.000 1.061 54 Y HN -0.170 8.316 8.280 0.575 0.139 0.542 55 L N -1.281 120.070 121.223 0.212 0.000 2.541 55 L HA 0.022 4.380 4.340 0.030 0.000 0.189 55 L C 0.615 177.514 176.870 0.049 0.000 1.374 55 L CA 0.708 55.597 54.840 0.081 0.000 2.938 55 L CB -0.048 42.054 42.059 0.072 0.000 2.789 55 L HN -0.075 8.060 8.230 0.267 0.256 1.068 56 Y N -2.003 118.331 120.300 0.055 0.000 2.271 56 Y HA -0.372 4.196 4.550 0.030 0.000 0.284 56 Y C 0.655 176.574 175.900 0.031 0.000 1.189 56 Y CA 1.515 59.637 58.100 0.037 0.000 1.229 56 Y CB -0.123 38.358 38.460 0.035 0.000 0.973 56 Y HN -0.351 8.071 8.280 0.237 0.000 0.537 57 G N -3.334 105.580 108.800 0.191 0.000 2.719 57 G HA2 -0.372 3.864 3.960 0.078 0.000 0.686 57 G HA3 -0.372 3.633 3.960 0.076 0.000 0.686 57 G C -1.591 173.369 174.900 0.100 0.000 1.201 57 G CA -0.504 44.660 45.100 0.106 0.000 0.768 57 G HN -0.267 8.024 8.290 0.223 0.132 0.629 58 E N -0.719 119.520 120.200 0.065 0.000 8.706 58 E HA -0.454 3.919 4.350 0.038 0.000 0.467 58 E C -1.095 175.539 176.600 0.057 0.000 1.156 58 E CA 0.769 57.199 56.400 0.050 0.000 2.010 58 E CB 0.448 30.172 29.700 0.041 0.000 1.008 58 E HN 0.036 8.424 8.360 0.045 0.000 0.266 59 G N -0.292 108.527 108.800 0.033 0.000 2.249 59 G HA2 -0.105 3.861 3.960 0.010 0.000 0.252 59 G HA3 -0.105 3.880 3.960 0.041 0.000 0.252 59 G C -1.953 172.948 174.900 0.002 0.000 1.697 59 G CA -0.710 44.404 45.100 0.023 0.000 0.916 59 G HN -0.020 8.283 8.290 0.022 0.000 0.725 60 D N -0.114 120.276 120.400 -0.018 0.000 8.589 60 D HA -0.249 4.364 4.640 -0.045 0.000 0.344 60 D C -1.233 175.020 176.300 -0.079 0.000 2.817 60 D CA 1.541 55.513 54.000 -0.046 0.000 1.929 60 D CB 0.590 41.362 40.800 -0.046 0.000 1.170 60 D HN 0.093 8.453 8.370 -0.016 0.000 1.202 61 L N -6.173 114.966 121.223 -0.140 0.000 3.014 61 L HA 0.238 4.468 4.340 -0.184 0.000 0.263 61 L C -0.634 175.947 176.870 -0.481 0.000 1.207 61 L CA -0.453 54.243 54.840 -0.240 0.000 1.017 61 L CB -0.354 41.587 42.059 -0.197 0.000 1.360 61 L HN -0.058 8.090 8.230 -0.137 0.000 0.560 62 N N 0.574 119.079 118.700 -0.325 0.000 2.520 62 N HA -0.085 4.365 4.740 -0.482 0.000 0.273 62 N C -0.679 174.661 175.510 -0.284 0.000 1.155 62 N CA 0.456 53.302 53.050 -0.341 0.000 0.967 62 N CB 0.807 39.216 38.487 -0.130 0.000 1.092 62 N HN -0.394 7.813 8.380 -0.188 0.061 0.457 63 F N 0.959 120.920 119.950 0.019 0.000 2.404 63 F HA 0.116 4.652 4.527 0.016 0.000 0.345 63 F C 0.270 176.086 175.800 0.026 0.000 1.110 63 F CA -0.458 57.552 58.000 0.017 0.000 1.130 63 F CB 1.008 40.014 39.000 0.011 0.000 1.129 63 F HN -0.061 8.092 8.300 -0.244 0.000 0.500 64 S N 2.555 118.383 115.700 0.213 0.000 2.614 64 S HA 0.076 4.629 4.470 0.138 0.000 0.259 64 S C -1.942 172.719 174.600 0.102 0.000 1.118 64 S CA -0.526 57.761 58.200 0.145 0.000 1.065 64 S CB 1.949 65.240 63.200 0.151 0.000 1.121 64 S HN -0.053 8.389 8.310 0.219 0.000 0.458 65 D N 3.340 123.786 120.400 0.077 0.000 2.344 65 D HA 0.151 4.802 4.640 0.019 0.000 0.239 65 D C -1.237 175.088 176.300 0.041 0.000 1.064 65 D CA 0.040 54.063 54.000 0.038 0.000 0.829 65 D CB 0.781 41.593 40.800 0.020 0.000 1.129 65 D HN -0.043 8.376 8.370 0.081 0.000 0.506 66 D N 1.476 121.894 120.400 0.029 0.000 2.747 66 D HA -0.007 4.654 4.640 0.036 0.000 0.218 66 D C -1.204 175.112 176.300 0.027 0.000 1.230 66 D CA 0.263 54.291 54.000 0.046 0.000 0.774 66 D CB 3.352 44.211 40.800 0.098 0.000 1.667 66 D HN -0.043 8.324 8.370 -0.004 0.000 0.499 67 S N 3.351 119.067 115.700 0.027 0.000 2.554 67 S HA 0.271 4.737 4.470 -0.006 0.000 0.278 67 S C -0.702 173.926 174.600 0.046 0.000 1.242 67 S CA -0.214 57.996 58.200 0.017 0.000 1.051 67 S CB 0.864 64.069 63.200 0.009 0.000 0.986 67 S HN 0.227 8.554 8.310 0.028 0.000 0.502 68 G N 1.594 110.423 108.800 0.047 0.000 1.959 68 G HA2 -0.031 3.959 3.960 0.051 0.000 0.289 68 G HA3 -0.031 3.990 3.960 0.103 0.000 0.289 68 G C -1.545 173.402 174.900 0.078 0.000 1.705 68 G CA -0.188 44.955 45.100 0.072 0.000 0.913 68 G HN -0.073 8.231 8.290 0.023 0.000 0.686 69 I N 3.377 123.978 120.570 0.051 0.000 2.498 69 I HA 0.231 4.442 4.170 0.068 0.000 0.290 69 I C -0.866 175.274 176.117 0.039 0.000 1.032 69 I CA -0.213 61.115 61.300 0.046 0.000 1.073 69 I CB 2.296 40.310 38.000 0.022 0.000 1.251 69 I HN 0.034 8.267 8.210 0.039 0.000 0.426 70 S N 6.738 122.464 115.700 0.043 0.000 2.736 70 S HA 0.203 4.685 4.470 0.021 0.000 0.285 70 S C -0.377 174.236 174.600 0.022 0.000 1.163 70 S CA -0.043 58.174 58.200 0.028 0.000 1.025 70 S CB 1.267 64.484 63.200 0.028 0.000 1.030 70 S HN 0.282 8.626 8.310 0.056 0.000 0.486 71 G N 5.729 114.536 108.800 0.012 0.000 4.106 71 G HA2 0.409 4.372 3.960 0.006 0.000 0.344 71 G HA3 0.409 4.370 3.960 0.003 0.000 0.344 71 G C -1.086 173.815 174.900 0.001 0.000 1.477 71 G CA -0.410 44.693 45.100 0.005 0.000 1.068 71 G HN 0.167 8.463 8.290 0.010 0.000 0.488 72 P HA 0.009 4.427 4.420 -0.003 0.000 0.215 72 P C -0.197 177.100 177.300 -0.006 0.000 1.160 72 P CA -0.053 63.045 63.100 -0.003 0.000 0.869 72 P CB 0.693 32.391 31.700 -0.004 0.000 0.782 73 S N -1.025 114.670 115.700 -0.007 0.000 3.388 73 S HA -0.286 4.177 4.470 -0.012 0.000 0.569 73 S C -0.506 174.088 174.600 -0.010 0.000 0.676 73 S CA 0.020 58.214 58.200 -0.010 0.000 1.373 73 S CB 0.587 63.781 63.200 -0.010 0.000 1.106 73 S HN 0.075 8.382 8.310 -0.006 0.000 0.833 74 S N 1.749 117.443 115.700 -0.011 0.000 2.569 74 S HA -0.004 4.460 4.470 -0.010 0.000 0.274 74 S C 0.138 174.733 174.600 -0.009 0.000 1.353 74 S CA 1.057 59.251 58.200 -0.010 0.000 1.023 74 S CB 0.762 63.955 63.200 -0.012 0.000 0.876 74 S HN -0.136 8.167 8.310 -0.012 0.000 0.540 75 G N 0.000 108.795 108.800 -0.008 0.000 5.446 75 G HA2 0.000 nan 3.960 nan 0.000 0.244 75 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 75 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 75 G HN 0.000 8.285 8.290 -0.008 0.000 0.925