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 1jxc_1_A DATA FIRST_RESID 1 DATA SEQUENCE CPEIEAQGNE cLKEYGGDVG FGFcAPRIFP TIcYTRcREN KGAKGGRcRW DATA SEQUENCE GQGSNVKcLc DFcGDTPQ 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 C HA 0.000 4.462 4.460 0.003 0.000 0.325 1 C C 0.000 174.992 174.990 0.003 0.000 1.270 1 C CA 0.000 59.020 59.018 0.003 0.000 1.963 1 C CB 0.000 27.741 27.740 0.003 0.000 2.134 2 P HA 0.120 4.543 4.420 0.004 0.000 0.302 2 P C -1.822 175.481 177.300 0.005 0.000 1.301 2 P CA -0.199 62.904 63.100 0.004 0.000 0.745 2 P CB 0.411 32.114 31.700 0.005 0.000 1.331 3 E N -0.983 119.220 120.200 0.006 0.000 2.580 3 E HA 0.246 4.599 4.350 0.006 0.000 0.248 3 E C -0.379 176.225 176.600 0.008 0.000 1.018 3 E CA -0.274 56.130 56.400 0.006 0.000 0.775 3 E CB 0.161 29.864 29.700 0.006 0.000 1.378 3 E HN 0.281 8.644 8.360 0.006 0.000 0.401 4 I N 1.343 121.917 120.570 0.008 0.000 2.737 4 I HA -0.066 4.110 4.170 0.009 0.000 0.293 4 I C -0.523 175.600 176.117 0.011 0.000 1.056 4 I CA -0.217 61.088 61.300 0.009 0.000 2.394 4 I CB -1.357 36.648 38.000 0.009 0.000 1.586 4 I HN 0.307 8.521 8.210 0.007 0.000 1.074 5 E N 3.510 123.716 120.200 0.011 0.000 2.238 5 E HA -0.173 4.184 4.350 0.012 0.000 0.264 5 E C -0.985 175.624 176.600 0.014 0.000 1.136 5 E CA 0.378 56.785 56.400 0.012 0.000 0.929 5 E CB -0.071 29.636 29.700 0.012 0.000 1.010 5 E HN 0.255 8.553 8.360 0.010 0.068 0.440 6 A N 5.036 127.865 122.820 0.016 0.000 2.343 6 A HA 0.214 4.545 4.320 0.019 0.000 0.308 6 A C -1.279 176.318 177.584 0.020 0.000 1.092 6 A CA -0.451 51.597 52.037 0.019 0.000 0.751 6 A CB 1.501 20.512 19.000 0.019 0.000 1.203 6 A HN 0.071 8.230 8.150 0.015 0.000 0.452 7 Q N 5.286 125.099 119.800 0.022 0.000 2.915 7 Q HA -0.229 4.126 4.340 0.025 0.000 0.119 7 Q C -1.396 174.617 176.000 0.021 0.000 1.545 7 Q CA 0.352 56.170 55.803 0.024 0.000 0.443 7 Q CB -0.473 28.280 28.738 0.026 0.000 0.637 7 Q HN 0.294 8.578 8.270 0.022 0.000 0.319 8 G N 3.112 111.925 108.800 0.021 0.000 2.784 8 G HA2 0.062 4.032 3.960 0.017 0.000 0.208 8 G HA3 0.062 4.033 3.960 0.018 0.000 0.208 8 G C -0.208 174.703 174.900 0.019 0.000 1.120 8 G CA 0.163 45.275 45.100 0.019 0.000 0.774 8 G HN 0.426 8.730 8.290 0.023 0.000 0.528 9 N N -1.856 116.857 118.700 0.022 0.000 2.609 9 N HA 0.062 4.815 4.740 0.022 0.000 0.251 9 N C -1.021 174.504 175.510 0.026 0.000 1.526 9 N CA -0.212 52.851 53.050 0.023 0.000 0.931 9 N CB 1.712 40.212 38.487 0.022 0.000 1.460 9 N HN -0.121 8.274 8.380 0.024 0.000 0.526 10 E N -1.185 119.031 120.200 0.027 0.000 2.176 10 E HA 0.070 4.437 4.350 0.029 0.000 0.194 10 E C -0.505 176.113 176.600 0.031 0.000 0.947 10 E CA 0.600 57.017 56.400 0.029 0.000 0.960 10 E CB 1.510 31.227 29.700 0.028 0.000 1.002 10 E HN -0.195 8.181 8.360 0.027 0.000 0.479 11 c N -2.045 116.576 118.600 0.035 0.000 4.550 11 c HA -0.244 4.354 4.570 0.046 0.000 0.282 11 c C -2.683 171.435 174.090 0.047 0.000 1.290 11 c CA 0.043 56.398 56.329 0.043 0.000 1.964 11 c CB -1.550 40.984 42.510 0.041 0.000 1.284 11 c HN 0.079 8.329 8.230 0.034 0.000 0.758 12 L N -1.558 119.689 121.223 0.040 0.000 2.381 12 L HA 0.313 4.674 4.340 0.035 0.000 0.268 12 L C -1.172 175.721 176.870 0.039 0.000 0.997 12 L CA -0.429 54.431 54.840 0.034 0.000 0.818 12 L CB 2.888 44.959 42.059 0.020 0.000 1.310 12 L HN -0.445 7.791 8.230 0.037 0.016 0.416 13 K N 1.678 122.102 120.400 0.040 0.000 2.267 13 K HA 0.255 4.610 4.320 0.058 0.000 0.246 13 K C -1.799 174.835 176.600 0.057 0.000 0.954 13 K CA -1.812 54.510 56.287 0.058 0.000 0.824 13 K CB 3.530 36.078 32.500 0.080 0.000 1.167 13 K HN 0.124 8.390 8.250 0.027 0.000 0.431 14 E N 1.692 121.938 120.200 0.077 0.000 2.214 14 E HA 0.039 4.417 4.350 0.046 0.000 0.274 14 E C -1.266 175.436 176.600 0.170 0.000 0.977 14 E CA -0.607 55.834 56.400 0.069 0.000 0.827 14 E CB 1.869 31.579 29.700 0.017 0.000 1.130 14 E HN 0.211 8.619 8.360 0.080 0.000 0.394 15 Y N 3.142 123.410 120.300 -0.053 0.000 2.194 15 Y HA -0.103 4.419 4.550 -0.047 0.000 0.314 15 Y C -2.064 173.792 175.900 -0.073 0.000 1.323 15 Y CA 0.855 58.920 58.100 -0.059 0.000 1.357 15 Y CB 2.179 40.597 38.460 -0.069 0.000 1.300 15 Y HN 0.276 8.606 8.280 0.083 0.000 0.396 16 G N 3.876 112.636 108.800 -0.068 0.000 2.528 16 G HA2 -0.158 3.780 3.960 -0.037 0.000 0.681 16 G HA3 -0.158 3.802 3.960 0.000 0.000 0.681 16 G C -2.008 172.855 174.900 -0.060 0.000 1.340 16 G CA -0.351 44.728 45.100 -0.035 0.000 0.855 16 G HN -0.177 7.956 8.290 -0.261 0.000 0.649 17 G N -3.694 105.076 108.800 -0.049 0.000 4.008 17 G HA2 0.109 4.050 3.960 -0.031 0.000 0.278 17 G HA3 0.109 4.043 3.960 -0.044 0.000 0.278 17 G C -2.135 172.758 174.900 -0.012 0.000 1.021 17 G CA 0.372 45.451 45.100 -0.035 0.000 0.833 17 G HN -0.039 8.224 8.290 -0.045 0.000 0.454 18 D N -1.591 118.804 120.400 -0.009 0.000 2.783 18 D HA 0.245 4.898 4.640 0.023 0.000 0.306 18 D C -1.124 175.181 176.300 0.009 0.000 1.633 18 D CA 0.085 54.089 54.000 0.007 0.000 0.796 18 D CB 1.296 42.095 40.800 -0.001 0.000 1.230 18 D HN -0.195 8.163 8.370 -0.020 0.000 0.441 19 V N -3.669 116.248 119.914 0.005 0.000 2.771 19 V HA 0.245 4.378 4.120 0.022 0.000 0.355 19 V C -0.381 175.760 176.094 0.078 0.000 1.289 19 V CA -2.083 60.217 62.300 -0.000 0.000 1.231 19 V CB -0.358 31.394 31.823 -0.119 0.000 1.396 19 V HN -0.440 7.752 8.190 0.003 0.000 0.628 20 G N 1.190 110.054 108.800 0.105 0.000 2.711 20 G HA2 -0.134 3.875 3.960 0.083 0.000 0.186 20 G HA3 -0.134 3.909 3.960 0.138 0.000 0.186 20 G C 0.267 175.295 174.900 0.214 0.000 1.635 20 G CA 0.109 45.290 45.100 0.135 0.000 1.065 20 G HN -0.880 7.467 8.290 0.095 0.000 0.545 21 F N 2.795 122.796 119.950 0.085 0.000 2.171 21 F HA -0.299 4.264 4.527 0.061 0.000 0.300 21 F C 0.570 176.418 175.800 0.079 0.000 1.090 21 F CA 2.219 60.267 58.000 0.080 0.000 1.293 21 F CB 0.141 39.201 39.000 0.099 0.000 1.013 21 F HN 0.406 8.848 8.300 0.375 0.083 0.486 22 G N -1.604 107.331 108.800 0.224 0.000 2.606 22 G HA2 -0.369 3.680 3.960 0.149 0.000 0.223 22 G HA3 -0.369 3.686 3.960 0.159 0.000 0.223 22 G C 0.056 174.926 174.900 -0.050 0.000 1.106 22 G CA 1.728 46.888 45.100 0.099 0.000 0.745 22 G HN 0.192 8.699 8.290 0.371 0.006 0.597 23 F N 1.170 121.026 119.950 -0.157 0.000 2.220 23 F HA 0.057 4.493 4.527 -0.151 0.000 0.290 23 F C -0.128 175.535 175.800 -0.229 0.000 1.080 23 F CA 0.602 58.501 58.000 -0.168 0.000 1.318 23 F CB 0.844 39.774 39.000 -0.118 0.000 1.063 23 F HN -0.732 7.548 8.300 0.176 0.126 0.498 24 c N -2.109 116.055 118.600 -0.726 0.000 2.827 24 c HA -0.216 3.683 4.570 -1.119 0.000 0.256 24 c C -1.239 172.412 174.090 -0.731 0.000 2.097 24 c CA 1.456 57.308 56.329 -0.795 0.000 1.849 24 c CB -0.657 41.620 42.510 -0.390 0.000 1.926 24 c HN -0.841 7.162 8.230 -0.282 0.057 0.582 25 A N -2.321 120.193 122.820 -0.510 0.000 2.434 25 A HA -0.072 4.171 4.320 -0.127 0.000 0.686 25 A C -2.288 175.170 177.584 -0.211 0.000 0.138 25 A CA -0.202 51.607 52.037 -0.380 0.000 0.027 25 A CB -0.799 17.664 19.000 -0.895 0.000 3.973 25 A HN 0.264 8.218 8.150 -0.327 0.000 0.548 26 P HA 0.100 4.470 4.420 -0.083 0.000 0.231 26 P C -1.456 175.817 177.300 -0.046 0.000 1.756 26 P CA 0.026 63.086 63.100 -0.067 0.000 0.990 26 P CB -1.629 30.045 31.700 -0.043 0.000 1.973 27 R N -0.430 120.039 120.500 -0.053 0.000 3.062 27 R HA 0.092 4.421 4.340 -0.018 0.000 0.161 27 R C -0.711 175.582 176.300 -0.013 0.000 0.778 27 R CA 0.203 56.291 56.100 -0.021 0.000 1.168 27 R CB 2.210 32.517 30.300 0.011 0.000 1.618 27 R HN 0.486 8.641 8.270 -0.084 0.064 0.566 28 I N -0.772 119.788 120.570 -0.018 0.000 2.892 28 I HA 0.223 4.422 4.170 0.049 0.000 0.306 28 I C -2.124 174.066 176.117 0.122 0.000 1.078 28 I CA -0.545 60.775 61.300 0.033 0.000 1.032 28 I CB 3.014 41.022 38.000 0.014 0.000 1.229 28 I HN -0.566 7.602 8.210 -0.071 0.000 0.435 29 F N 5.674 125.579 119.950 -0.075 0.000 2.622 29 F HA 0.575 5.039 4.527 -0.106 0.000 0.338 29 F C -1.246 174.558 175.800 0.006 0.000 1.334 29 F CA -3.977 53.986 58.000 -0.061 0.000 1.179 29 F CB 0.476 39.437 39.000 -0.065 0.000 1.471 29 F HN 0.062 8.479 8.300 0.196 0.000 0.576 30 P HA 0.025 4.461 4.420 0.026 0.000 0.241 30 P C -0.886 176.402 177.300 -0.020 0.000 1.191 30 P CA 0.096 63.205 63.100 0.016 0.000 0.771 30 P CB 0.178 31.907 31.700 0.049 0.000 0.929 31 T N -2.316 112.169 114.554 -0.116 0.000 3.639 31 T HA -0.358 3.971 4.350 -0.035 0.000 0.386 31 T C 0.107 174.801 174.700 -0.010 0.000 0.764 31 T CA 0.688 62.719 62.100 -0.116 0.000 1.954 31 T CB -0.202 68.493 68.868 -0.289 0.000 1.755 31 T HN -0.045 7.990 8.240 -0.251 0.055 0.715 32 I N -1.187 119.358 120.570 -0.042 0.000 2.296 32 I HA -0.151 3.971 4.170 -0.080 0.000 0.242 32 I C 1.525 177.394 176.117 -0.413 0.000 1.087 32 I CA 1.409 62.615 61.300 -0.156 0.000 1.393 32 I CB -0.956 37.012 38.000 -0.054 0.000 1.093 32 I HN -0.141 8.197 8.210 0.214 0.000 0.421 33 c N -0.071 117.898 118.600 -1.052 0.000 2.409 33 c HA -0.364 3.832 4.570 -0.623 0.000 0.288 33 c C 2.217 175.954 174.090 -0.588 0.000 1.395 33 c CA 3.734 59.430 56.329 -1.055 0.000 1.792 33 c CB -2.624 38.757 42.510 -1.882 0.000 1.847 33 c HN 0.300 7.455 8.230 -1.792 0.000 0.534 34 Y N -0.192 119.758 120.300 -0.582 0.000 2.184 34 Y HA -0.324 4.062 4.550 -0.274 0.000 0.290 34 Y C 1.784 177.550 175.900 -0.224 0.000 1.129 34 Y CA 3.334 61.250 58.100 -0.308 0.000 1.144 34 Y CB -0.330 37.995 38.460 -0.225 0.000 0.995 34 Y HN 0.069 8.033 8.280 -0.400 0.077 0.513 35 T N -0.155 114.205 114.554 -0.322 0.000 2.942 35 T HA -0.297 3.725 4.350 -0.547 0.000 0.265 35 T C 2.023 176.562 174.700 -0.269 0.000 1.062 35 T CA 2.704 64.594 62.100 -0.350 0.000 1.139 35 T CB 0.001 68.774 68.868 -0.158 0.000 0.883 35 T HN -0.617 7.476 8.240 -0.122 0.074 0.468 36 R N 0.411 120.772 120.500 -0.232 0.000 2.062 36 R HA -0.096 4.169 4.340 -0.125 0.000 0.229 36 R C 2.643 178.833 176.300 -0.183 0.000 1.128 36 R CA 3.226 59.225 56.100 -0.169 0.000 0.960 36 R CB 0.013 30.223 30.300 -0.150 0.000 0.855 36 R HN 0.272 8.284 8.270 -0.251 0.107 0.432 37 c N -0.914 117.536 118.600 -0.250 0.000 2.432 37 c HA -0.192 4.225 4.570 -0.254 0.000 0.282 37 c C 1.440 175.352 174.090 -0.296 0.000 1.388 37 c CA 2.134 58.302 56.329 -0.268 0.000 1.777 37 c CB -1.830 40.524 42.510 -0.261 0.000 1.882 37 c HN 0.373 8.287 8.230 -0.294 0.140 0.520 38 R N 0.127 120.434 120.500 -0.321 0.000 2.091 38 R HA -0.337 3.812 4.340 -0.317 0.000 0.238 38 R C 2.417 178.575 176.300 -0.237 0.000 1.136 38 R CA 3.299 59.206 56.100 -0.321 0.000 0.959 38 R CB -0.670 29.386 30.300 -0.406 0.000 0.856 38 R HN -0.290 7.635 8.270 -0.353 0.134 0.437 39 E N -2.521 117.559 120.200 -0.201 0.000 2.097 39 E HA -0.265 4.012 4.350 -0.121 0.000 0.196 39 E C 1.074 177.565 176.600 -0.181 0.000 1.000 39 E CA 2.481 58.796 56.400 -0.142 0.000 0.804 39 E CB -0.557 29.101 29.700 -0.070 0.000 0.740 39 E HN -0.401 7.743 8.360 -0.199 0.097 0.454 40 N N -4.188 114.331 118.700 -0.302 0.000 2.459 40 N HA -0.188 4.325 4.740 -0.378 0.000 0.181 40 N C 0.153 175.497 175.510 -0.278 0.000 1.046 40 N CA 1.031 53.835 53.050 -0.409 0.000 0.904 40 N CB 0.514 38.592 38.487 -0.681 0.000 0.964 40 N HN -0.387 7.700 8.380 -0.323 0.098 0.444 41 K N -4.190 116.063 120.400 -0.245 0.000 4.777 41 K HA -0.411 3.846 4.320 -0.183 -0.046 0.247 41 K C 0.168 176.624 176.600 -0.240 0.000 0.718 41 K CA 1.775 57.951 56.287 -0.185 0.000 0.778 41 K CB -2.132 30.307 32.500 -0.101 0.000 0.780 41 K HN 0.013 7.911 8.250 -0.253 0.200 0.811 42 G N 2.387 111.096 108.800 -0.151 0.000 2.249 42 G HA2 -0.264 3.707 3.960 0.019 0.000 0.281 42 G HA3 -0.264 3.904 3.960 0.346 0.000 0.281 42 G C -1.769 172.371 174.900 -1.268 0.000 0.862 42 G CA 0.973 45.935 45.100 -0.231 0.000 1.237 42 G HN 0.034 8.306 8.290 -0.030 0.000 0.340 43 A N 3.220 125.538 122.820 -0.837 0.000 2.528 43 A HA 0.109 3.792 4.320 -1.061 0.000 0.306 43 A C -1.674 175.718 177.584 -0.321 0.000 1.042 43 A CA -0.165 51.428 52.037 -0.741 0.000 0.950 43 A CB 1.517 20.171 19.000 -0.576 0.000 1.374 43 A HN -0.887 7.005 8.150 -0.430 0.000 0.387 44 K N 3.646 123.923 120.400 -0.205 0.000 2.020 44 K HA -0.043 4.247 4.320 -0.050 0.000 0.206 44 K C -0.010 176.564 176.600 -0.043 0.000 1.038 44 K CA 0.943 57.190 56.287 -0.066 0.000 0.947 44 K CB 0.738 33.239 32.500 0.001 0.000 0.744 44 K HN 0.327 8.445 8.250 -0.220 0.000 0.442 45 G N -3.933 104.842 108.800 -0.042 0.000 3.247 45 G HA2 0.390 4.357 3.960 0.013 0.000 0.199 45 G HA3 0.390 4.359 3.960 0.016 0.000 0.199 45 G C -2.017 172.870 174.900 -0.023 0.000 1.172 45 G CA -1.299 43.797 45.100 -0.006 0.000 0.844 45 G HN -0.656 7.603 8.290 -0.051 0.000 0.619 46 G N -3.104 105.703 108.800 0.013 0.000 2.344 46 G HA2 0.066 4.026 3.960 -0.000 0.000 0.282 46 G HA3 0.066 4.248 3.960 -0.005 -0.225 0.282 46 G C -1.825 173.098 174.900 0.038 0.000 1.281 46 G CA 0.140 45.246 45.100 0.010 0.000 0.877 46 G HN -0.223 8.086 8.290 0.032 0.000 0.494 47 R N -1.361 119.158 120.500 0.032 0.000 2.888 47 R HA 0.485 4.852 4.340 0.046 0.000 0.264 47 R C -1.789 174.538 176.300 0.044 0.000 1.045 47 R CA -1.508 54.610 56.100 0.030 0.000 0.962 47 R CB 4.597 34.892 30.300 -0.007 0.000 1.210 47 R HN 0.002 8.164 8.270 0.016 0.118 0.479 48 c N -1.245 117.372 118.600 0.028 0.000 2.396 48 c HA 0.366 4.976 4.570 0.067 0.000 0.321 48 c C -0.406 173.637 174.090 -0.078 0.000 1.233 48 c CA -1.662 54.693 56.329 0.043 0.000 1.440 48 c CB 1.204 43.776 42.510 0.102 0.000 2.110 48 c HN 0.360 8.597 8.230 0.011 0.000 0.473 49 R N 3.449 123.847 120.500 -0.169 0.000 2.532 49 R HA 0.209 4.122 4.340 -0.712 0.000 0.272 49 R C 0.041 176.201 176.300 -0.233 0.000 1.032 49 R CA -0.616 55.184 56.100 -0.501 0.000 1.089 49 R CB 1.878 31.800 30.300 -0.630 0.000 1.098 49 R HN 0.459 8.669 8.270 -0.100 0.000 0.526 50 W N -0.721 120.653 121.300 0.124 0.000 1.787 50 W HA -0.372 4.382 4.660 0.156 0.000 0.294 50 W C 0.361 176.957 176.519 0.130 0.000 1.013 50 W CA 1.594 59.002 57.345 0.106 0.000 0.965 50 W CB -1.359 28.110 29.460 0.015 0.000 1.066 50 W HN 0.125 7.503 8.180 -1.337 0.000 0.517 51 G N -1.464 107.564 108.800 0.380 0.000 2.561 51 G HA2 -0.412 3.687 3.960 0.231 0.000 0.360 51 G HA3 -0.412 3.713 3.960 0.156 -0.071 0.360 51 G C -1.489 173.533 174.900 0.203 0.000 1.328 51 G CA 0.649 45.886 45.100 0.228 0.000 0.918 51 G HN -0.110 8.596 8.290 0.694 0.000 0.542 52 Q N -0.039 119.860 119.800 0.166 0.000 3.598 52 Q HA -0.120 4.356 4.340 0.226 0.000 0.142 52 Q C -0.885 175.186 176.000 0.118 0.000 0.916 52 Q CA 0.256 56.167 55.803 0.180 0.000 1.381 52 Q CB -0.926 27.920 28.738 0.179 0.000 1.170 52 Q HN 0.066 8.416 8.270 0.133 0.000 0.651 53 G N 6.164 115.025 108.800 0.102 0.000 2.799 53 G HA2 -0.228 3.772 3.960 0.067 0.000 0.200 53 G HA3 -0.228 3.771 3.960 0.064 0.000 0.200 53 G C -0.510 174.420 174.900 0.051 0.000 1.206 53 G CA -0.012 45.130 45.100 0.070 0.000 0.827 53 G HN 0.233 8.588 8.290 0.109 0.000 0.511 54 S N -1.091 114.640 115.700 0.052 0.000 4.189 54 S HA 0.071 4.776 4.470 0.028 -0.219 0.082 54 S C -0.856 173.768 174.600 0.039 0.000 0.857 54 S CA 0.322 58.543 58.200 0.035 0.000 0.856 54 S CB -0.187 63.026 63.200 0.022 0.000 0.873 54 S HN 0.057 8.406 8.310 0.064 0.000 0.747 55 N N 1.038 119.773 118.700 0.059 0.000 2.414 55 N HA -0.032 4.745 4.740 0.061 0.000 0.189 55 N C -0.985 174.564 175.510 0.066 0.000 1.039 55 N CA 0.958 54.053 53.050 0.074 0.000 0.889 55 N CB 0.485 39.040 38.487 0.113 0.000 1.085 55 N HN 0.152 8.575 8.380 0.071 0.000 0.442 56 V N -4.639 115.307 119.914 0.054 0.000 3.488 56 V HA 0.392 4.510 4.120 -0.003 0.000 0.291 56 V C -1.771 174.308 176.094 -0.024 0.000 1.163 56 V CA -2.358 59.935 62.300 -0.011 0.000 0.971 56 V CB 2.245 33.997 31.823 -0.118 0.000 1.245 56 V HN -0.638 7.595 8.190 0.071 0.000 0.456 57 K N -4.307 116.057 120.400 -0.060 0.000 2.480 57 K HA 0.271 4.638 4.320 -0.028 -0.065 0.258 57 K C -1.808 174.767 176.600 -0.043 0.000 0.990 57 K CA -2.103 54.158 56.287 -0.043 0.000 0.857 57 K CB 2.591 35.063 32.500 -0.047 0.000 1.384 57 K HN -0.249 7.937 8.250 -0.106 0.000 0.446 58 c N 0.974 119.562 118.600 -0.019 0.000 2.452 58 c HA 0.120 4.689 4.570 -0.001 0.000 0.379 58 c C -0.860 173.230 174.090 -0.001 0.000 1.275 58 c CA -0.246 56.076 56.329 -0.012 0.000 2.056 58 c CB -0.619 41.860 42.510 -0.052 0.000 2.506 58 c HN 0.360 8.581 8.230 -0.016 0.000 0.560 59 L N 7.521 128.741 121.223 -0.006 0.000 2.295 59 L HA 0.602 5.098 4.340 0.017 -0.146 0.285 59 L C -0.894 175.966 176.870 -0.017 0.000 1.035 59 L CA -0.585 54.254 54.840 -0.003 0.000 0.806 59 L CB 2.371 44.421 42.059 -0.015 0.000 1.214 59 L HN 0.359 8.588 8.230 -0.001 0.000 0.426 60 c N 5.339 123.918 118.600 -0.035 0.000 2.620 60 c HA 0.371 5.057 4.570 -0.084 -0.166 0.356 60 c C -1.817 172.199 174.090 -0.123 0.000 1.082 60 c CA -0.421 55.845 56.329 -0.104 0.000 1.293 60 c CB 1.113 43.515 42.510 -0.180 0.000 1.836 60 c HN 0.381 8.514 8.230 -0.008 0.092 0.453 61 D N 4.244 124.587 120.400 -0.095 0.000 2.738 61 D HA 0.289 4.910 4.640 -0.032 0.000 0.237 61 D C 0.096 176.368 176.300 -0.046 0.000 1.123 61 D CA -1.390 52.590 54.000 -0.033 0.000 0.856 61 D CB 3.893 44.722 40.800 0.048 0.000 1.552 61 D HN -0.366 7.960 8.370 -0.073 0.000 0.480 62 F N 1.075 121.010 119.950 -0.025 0.000 2.346 62 F HA -0.299 4.213 4.527 -0.024 0.000 0.301 62 F C 0.913 176.708 175.800 -0.008 0.000 1.070 62 F CA 2.354 60.342 58.000 -0.020 0.000 1.407 62 F CB -0.277 38.709 39.000 -0.022 0.000 1.072 62 F HN 0.287 8.835 8.300 0.413 0.000 0.543 63 c N -0.882 117.813 118.600 0.158 0.000 2.659 63 c HA -0.265 4.364 4.570 0.100 0.000 0.289 63 c C 1.217 175.345 174.090 0.063 0.000 1.227 63 c CA 2.264 58.650 56.329 0.095 0.000 1.770 63 c CB -1.112 41.440 42.510 0.071 0.000 2.066 63 c HN -0.574 7.872 8.230 0.159 -0.121 0.447 64 G N -0.431 108.393 108.800 0.041 0.000 2.860 64 G HA2 -0.401 3.576 3.960 0.028 0.000 0.347 64 G HA3 -0.401 3.657 3.960 0.018 -0.087 0.347 64 G C -1.310 173.611 174.900 0.034 0.000 1.146 64 G CA 1.767 46.885 45.100 0.029 0.000 1.064 64 G HN 0.226 8.538 8.290 0.037 0.000 0.857 65 D N -0.201 120.221 120.400 0.035 0.000 2.958 65 D HA 0.187 4.847 4.640 0.034 0.000 0.306 65 D C -1.707 174.617 176.300 0.041 0.000 1.226 65 D CA -0.982 53.039 54.000 0.035 0.000 1.032 65 D CB 2.822 43.640 40.800 0.030 0.000 1.400 65 D HN -0.128 8.261 8.370 0.033 0.000 0.587 66 T N -1.222 113.353 114.554 0.035 0.000 2.751 66 T HA 0.164 4.539 4.350 0.042 0.000 0.290 66 T C -0.798 173.926 174.700 0.039 0.000 0.919 66 T CA -1.804 60.318 62.100 0.037 0.000 1.136 66 T CB -0.288 68.597 68.868 0.028 0.000 0.875 66 T HN 0.029 8.287 8.240 0.030 0.000 0.532 67 P HA -0.116 4.328 4.420 0.041 0.000 0.225 67 P C -0.918 176.408 177.300 0.042 0.000 1.768 67 P CA -1.013 62.118 63.100 0.051 0.000 0.943 67 P CB -1.228 30.523 31.700 0.085 0.000 1.936 68 Q N 0.000 119.820 119.800 0.033 0.000 0.000 68 Q HA 0.000 4.355 4.340 0.025 0.000 0.000 68 Q CA 0.000 55.820 55.803 0.028 0.000 0.000 68 Q CB 0.000 28.754 28.738 0.027 0.000 0.000 68 Q HN 0.000 8.215 8.270 0.032 0.074 0.000