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 2hh2_1_A DATA FIRST_RESID 7 DATA SEQUENCE GEMTFSIPTH KCGLVIGRGG ENVKAINQQT GAFVEISRQL PPNGDPNFKL DATA SEQUENCE FIIRGSPQQI DHAKQLIEEK IEGPLCPVG 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 7 G C 0.000 174.923 174.900 0.038 0.000 0.946 7 G CA 0.000 45.116 45.100 0.026 0.000 0.502 8 E N 3.652 123.878 120.200 0.043 0.000 2.384 8 E HA -0.180 4.221 4.350 0.085 0.000 0.266 8 E C -0.907 175.715 176.600 0.037 0.000 1.012 8 E CA -0.186 56.252 56.400 0.063 0.000 0.901 8 E CB 0.628 30.372 29.700 0.074 0.000 0.967 8 E HN -0.023 8.359 8.360 0.037 0.000 0.435 9 M N 4.326 123.960 119.600 0.057 0.000 2.404 9 M HA 0.240 4.659 4.480 -0.103 0.000 0.338 9 M C -0.966 175.283 176.300 -0.086 0.000 1.150 9 M CA -0.368 54.899 55.300 -0.055 0.000 1.016 9 M CB 3.180 35.747 32.600 -0.055 0.000 1.672 9 M HN -0.103 8.260 8.290 0.121 0.000 0.448 10 T N 3.807 118.200 114.554 -0.267 0.000 2.824 10 T HA 0.885 5.488 4.350 0.036 -0.231 0.280 10 T C -0.466 173.971 174.700 -0.438 0.000 0.995 10 T CA -0.481 61.518 62.100 -0.168 0.000 1.009 10 T CB 1.178 69.992 68.868 -0.090 0.000 0.955 10 T HN 0.122 8.171 8.240 -0.318 0.000 0.452 11 F N 4.283 124.293 119.950 0.100 0.000 2.588 11 F HA 0.629 5.371 4.527 0.059 -0.179 0.314 11 F C -0.850 175.023 175.800 0.122 0.000 1.069 11 F CA -1.859 56.194 58.000 0.087 0.000 0.931 11 F CB 4.869 43.908 39.000 0.065 0.000 1.260 11 F HN 0.812 9.301 8.300 0.314 0.000 0.465 12 S N 1.780 117.652 115.700 0.287 0.000 2.405 12 S HA 0.120 4.739 4.470 0.248 0.000 0.291 12 S C -0.324 174.444 174.600 0.280 0.000 1.137 12 S CA -0.004 58.352 58.200 0.259 0.000 1.061 12 S CB -0.161 63.153 63.200 0.189 0.000 1.001 12 S HN 0.162 8.646 8.310 0.291 0.000 0.507 13 I N 5.864 126.602 120.570 0.281 0.000 2.328 13 I HA 0.268 4.500 4.170 0.102 0.000 0.287 13 I C -2.146 174.031 176.117 0.101 0.000 1.012 13 I CA -3.626 57.782 61.300 0.180 0.000 1.195 13 I CB 1.068 39.216 38.000 0.247 0.000 1.350 13 I HN 0.588 8.984 8.210 0.311 0.000 0.464 14 P HA 0.122 4.479 4.420 -0.434 -0.198 0.262 14 P C 0.923 178.060 177.300 -0.272 0.000 1.182 14 P CA 0.192 63.108 63.100 -0.306 0.000 0.761 14 P CB 0.367 31.757 31.700 -0.516 0.000 0.795 15 T N 6.223 120.660 114.554 -0.195 0.000 2.803 15 T HA -0.324 4.001 4.350 -0.042 0.000 0.269 15 T C 1.612 176.267 174.700 -0.074 0.000 1.052 15 T CA 4.763 66.811 62.100 -0.086 0.000 1.136 15 T CB -0.021 68.818 68.868 -0.048 0.000 0.864 15 T HN 0.678 8.651 8.240 -0.249 0.118 0.467 16 H N -2.566 116.453 119.070 -0.086 0.000 2.529 16 H HA -0.057 4.471 4.556 -0.046 0.000 0.277 16 H C 0.246 175.549 175.328 -0.041 0.000 0.999 16 H CA 1.911 57.922 56.048 -0.061 0.000 1.256 16 H CB -1.052 28.666 29.762 -0.073 0.000 1.402 16 H HN 0.309 8.510 8.280 -0.098 0.020 0.566 17 K N -0.548 119.549 120.400 -0.505 0.000 2.417 17 K HA 0.206 4.420 4.320 -0.178 0.000 0.196 17 K C -0.266 176.249 176.600 -0.142 0.000 1.023 17 K CA -0.209 55.894 56.287 -0.306 0.000 1.122 17 K CB -0.051 32.221 32.500 -0.380 0.000 0.850 17 K HN -0.092 7.591 8.250 -0.666 0.168 0.521 18 C N -2.754 116.496 119.300 -0.084 0.000 2.536 18 C HA -0.064 4.401 4.460 0.008 0.000 0.285 18 C C 0.480 175.469 174.990 -0.003 0.000 1.371 18 C CA -0.529 58.485 59.018 -0.006 0.000 1.675 18 C CB -0.719 27.041 27.740 0.035 0.000 1.689 18 C HN -0.626 7.359 8.230 -0.100 0.185 0.589 19 G N -1.637 107.151 108.800 -0.020 0.000 2.833 19 G HA2 0.187 4.349 3.960 -0.001 0.000 0.214 19 G HA3 0.187 4.146 3.960 -0.002 0.000 0.214 19 G C 0.061 174.950 174.900 -0.020 0.000 1.075 19 G CA 0.193 45.287 45.100 -0.009 0.000 0.799 19 G HN -0.166 7.979 8.290 -0.038 0.122 0.541 20 L N -2.027 119.174 121.223 -0.036 0.000 2.200 20 L HA 0.284 4.606 4.340 -0.030 0.000 0.200 20 L C 1.080 177.912 176.870 -0.063 0.000 1.072 20 L CA 2.423 57.237 54.840 -0.043 0.000 0.787 20 L CB 0.352 42.386 42.059 -0.043 0.000 0.957 20 L HN -0.785 7.417 8.230 -0.047 0.000 0.459 21 V N -4.031 115.827 119.914 -0.094 0.000 2.992 21 V HA -0.141 3.905 4.120 -0.124 0.000 0.250 21 V C 0.326 176.345 176.094 -0.125 0.000 1.090 21 V CA 0.861 63.078 62.300 -0.139 0.000 1.101 21 V CB 0.442 32.131 31.823 -0.223 0.000 0.743 21 V HN -0.532 7.600 8.190 -0.097 0.000 0.468 22 I N -4.944 115.585 120.570 -0.068 0.000 3.708 22 I HA -0.076 4.099 4.170 0.009 0.000 0.302 22 I C 0.310 176.434 176.117 0.013 0.000 1.255 22 I CA -0.758 60.547 61.300 0.009 0.000 1.362 22 I CB 0.297 38.359 38.000 0.105 0.000 1.100 22 I HN -0.765 7.408 8.210 -0.061 0.000 0.434 23 G N -0.712 108.084 108.800 -0.006 0.000 2.565 23 G HA2 -0.496 3.638 3.960 -0.007 0.000 0.295 23 G HA3 -0.496 3.464 3.960 -0.001 0.000 0.295 23 G C 1.249 176.155 174.900 0.009 0.000 1.165 23 G CA 1.354 46.453 45.100 -0.002 0.000 0.977 23 G HN -0.162 8.030 8.290 -0.021 0.085 0.546 24 R N 2.596 123.103 120.500 0.012 0.000 2.051 24 R HA -0.005 4.343 4.340 0.013 0.000 0.218 24 R C 0.638 176.950 176.300 0.020 0.000 1.188 24 R CA 0.901 57.009 56.100 0.014 0.000 0.992 24 R CB 0.601 30.908 30.300 0.011 0.000 0.883 24 R HN 0.191 8.467 8.270 0.010 0.000 0.444 25 G N -3.407 105.406 108.800 0.023 0.000 4.959 25 G HA2 0.224 4.199 3.960 0.026 0.000 0.297 25 G HA3 0.224 4.198 3.960 0.023 0.000 0.297 25 G C -0.695 174.226 174.900 0.035 0.000 1.351 25 G CA -0.693 44.423 45.100 0.027 0.000 1.016 25 G HN -0.459 7.843 8.290 0.020 0.000 0.592 26 G N 2.323 111.153 108.800 0.049 0.000 2.341 26 G HA2 -0.392 3.672 3.960 0.102 0.000 0.278 26 G HA3 -0.392 3.605 3.960 0.063 0.000 0.278 26 G C -0.540 174.380 174.900 0.032 0.000 1.111 26 G CA 0.270 45.409 45.100 0.064 0.000 0.982 26 G HN -0.292 8.027 8.290 0.049 0.000 0.502 27 E N 0.286 120.498 120.200 0.019 0.000 2.045 27 E HA -0.143 4.217 4.350 0.016 0.000 0.190 27 E C 1.006 177.602 176.600 -0.007 0.000 0.968 27 E CA 2.090 58.496 56.400 0.009 0.000 0.813 27 E CB 0.529 30.233 29.700 0.006 0.000 0.780 27 E HN -0.079 8.198 8.360 0.020 0.095 0.455 28 N N -0.782 117.905 118.700 -0.022 0.000 2.244 28 N HA -0.198 4.523 4.740 -0.032 0.000 0.183 28 N C 2.218 177.690 175.510 -0.063 0.000 1.016 28 N CA 2.812 55.837 53.050 -0.042 0.000 0.866 28 N CB -0.210 38.243 38.487 -0.057 0.000 0.980 28 N HN -0.156 8.212 8.380 -0.019 0.000 0.430 29 V N -3.987 115.883 119.914 -0.073 0.000 2.490 29 V HA -0.371 3.657 4.120 -0.153 0.000 0.250 29 V C 0.886 176.929 176.094 -0.086 0.000 1.061 29 V CA 3.342 65.578 62.300 -0.106 0.000 1.064 29 V CB -0.433 31.348 31.823 -0.069 0.000 0.670 29 V HN -0.282 7.856 8.190 -0.049 0.022 0.461 30 K N -2.196 118.173 120.400 -0.052 0.000 2.365 30 K HA -0.126 4.163 4.320 -0.051 0.000 0.197 30 K C 1.326 177.930 176.600 0.006 0.000 1.042 30 K CA 2.123 58.398 56.287 -0.019 0.000 0.987 30 K CB -0.604 31.917 32.500 0.036 0.000 0.779 30 K HN -0.595 7.613 8.250 -0.033 0.022 0.484 31 A N 0.491 123.304 122.820 -0.012 0.000 1.929 31 A HA -0.116 4.354 4.320 0.001 -0.149 0.216 31 A C 1.793 179.364 177.584 -0.022 0.000 1.176 31 A CA 2.488 54.518 52.037 -0.011 0.000 0.628 31 A CB -0.627 18.363 19.000 -0.017 0.000 0.816 31 A HN -0.744 7.260 8.150 -0.022 0.132 0.444 32 I N -1.379 119.167 120.570 -0.040 0.000 2.163 32 I HA -0.673 3.471 4.170 -0.044 0.000 0.243 32 I C 2.017 178.116 176.117 -0.031 0.000 1.085 32 I CA 4.199 65.471 61.300 -0.048 0.000 1.347 32 I CB -0.719 37.234 38.000 -0.078 0.000 1.044 32 I HN -0.195 7.908 8.210 -0.051 0.076 0.408 33 N N -0.158 118.536 118.700 -0.011 0.000 2.061 33 N HA -0.316 4.610 4.740 0.038 -0.164 0.193 33 N C 2.716 178.241 175.510 0.025 0.000 1.030 33 N CA 2.944 56.015 53.050 0.036 0.000 0.856 33 N CB -0.204 38.346 38.487 0.106 0.000 1.023 33 N HN -0.427 7.871 8.380 -0.025 0.067 0.424 34 Q N -0.395 119.416 119.800 0.018 0.000 2.124 34 Q HA -0.256 4.094 4.340 0.015 0.000 0.202 34 Q C 1.961 177.945 176.000 -0.026 0.000 0.977 34 Q CA 2.558 58.364 55.803 0.005 0.000 0.850 34 Q CB -0.109 28.633 28.738 0.008 0.000 0.901 34 Q HN -0.448 7.753 8.270 0.019 0.081 0.429 35 Q N -3.437 116.338 119.800 -0.043 0.000 2.297 35 Q HA -0.096 4.204 4.340 -0.068 0.000 0.204 35 Q C 0.626 176.530 176.000 -0.160 0.000 0.962 35 Q CA 2.022 57.777 55.803 -0.079 0.000 0.879 35 Q CB 0.330 29.031 28.738 -0.062 0.000 0.947 35 Q HN -0.106 8.034 8.270 -0.032 0.110 0.462 36 T N -5.706 108.770 114.554 -0.130 0.000 3.447 36 T HA 0.117 4.260 4.350 -0.344 0.000 0.218 36 T C 0.662 175.310 174.700 -0.086 0.000 0.972 36 T CA 0.327 62.319 62.100 -0.180 0.000 1.264 36 T CB 2.939 71.737 68.868 -0.117 0.000 1.284 36 T HN -0.327 7.682 8.240 -0.071 0.189 0.361 37 G N 1.005 109.795 108.800 -0.017 0.000 3.465 37 G HA2 -0.156 3.817 3.960 0.022 0.000 0.219 37 G HA3 -0.156 3.808 3.960 0.007 0.000 0.219 37 G C -1.666 173.275 174.900 0.068 0.000 0.984 37 G CA -0.018 45.093 45.100 0.020 0.000 0.864 37 G HN -0.443 7.845 8.290 -0.003 0.000 0.485 38 A N 0.853 123.720 122.820 0.079 0.000 2.316 38 A HA 0.088 4.560 4.320 0.139 -0.069 0.284 38 A C -1.913 175.786 177.584 0.190 0.000 1.115 38 A CA -0.735 51.379 52.037 0.130 0.000 0.812 38 A CB 1.820 20.889 19.000 0.115 0.000 1.064 38 A HN -0.893 7.286 8.150 0.049 0.000 0.489 39 F N 2.612 122.595 119.950 0.055 0.000 2.404 39 F HA 0.141 4.702 4.527 0.056 0.000 0.359 39 F C -1.706 174.158 175.800 0.107 0.000 1.134 39 F CA -1.369 56.670 58.000 0.065 0.000 1.160 39 F CB 1.390 40.421 39.000 0.051 0.000 1.186 39 F HN 0.492 8.896 8.300 0.323 0.090 0.526 40 V N 9.558 129.341 119.914 -0.219 0.000 2.352 40 V HA 0.076 4.457 4.120 0.083 -0.211 0.253 40 V C -0.901 175.097 176.094 -0.160 0.000 1.083 40 V CA -0.014 62.241 62.300 -0.074 0.000 0.993 40 V CB -0.857 30.937 31.823 -0.049 0.000 1.111 40 V HN 0.165 8.228 8.190 -0.212 0.000 0.490 41 E N 6.362 126.480 120.200 -0.136 0.000 2.227 41 E HA 0.365 4.509 4.350 -0.343 0.000 0.268 41 E C -1.312 174.990 176.600 -0.498 0.000 0.907 41 E CA -2.961 53.269 56.400 -0.282 0.000 0.786 41 E CB 3.475 33.091 29.700 -0.140 0.000 1.191 41 E HN 0.605 8.869 8.360 0.013 0.104 0.411 42 I N 2.568 122.725 120.570 -0.687 0.000 2.471 42 I HA -0.108 2.896 4.170 -1.944 0.000 0.286 42 I C 0.191 176.028 176.117 -0.466 0.000 1.079 42 I CA 0.449 61.157 61.300 -0.986 0.000 1.398 42 I CB 0.072 37.712 38.000 -0.601 0.000 1.403 42 I HN 0.367 8.333 8.210 -0.406 0.000 0.530 43 S N 7.112 122.569 115.700 -0.405 0.000 2.707 43 S HA 0.114 4.503 4.470 -0.135 0.000 0.276 43 S C -0.241 174.288 174.600 -0.119 0.000 1.179 43 S CA -1.285 56.809 58.200 -0.177 0.000 0.992 43 S CB 0.893 64.030 63.200 -0.106 0.000 1.030 43 S HN 0.012 7.996 8.310 -0.543 0.000 0.554 44 R N -0.797 119.665 120.500 -0.063 0.000 2.565 44 R HA 0.227 4.542 4.340 -0.043 0.000 0.347 44 R C -0.388 175.900 176.300 -0.020 0.000 1.010 44 R CA -0.745 55.332 56.100 -0.039 0.000 1.126 44 R CB 0.033 30.316 30.300 -0.029 0.000 1.331 44 R HN 0.266 8.505 8.270 -0.051 0.000 0.552 45 Q N 0.418 120.207 119.800 -0.018 0.000 2.327 45 Q HA -0.050 4.287 4.340 -0.006 0.000 0.254 45 Q C -0.754 175.250 176.000 0.007 0.000 0.952 45 Q CA -0.621 55.178 55.803 -0.006 0.000 0.884 45 Q CB 0.952 29.685 28.738 -0.008 0.000 1.224 45 Q HN -0.645 7.537 8.270 -0.029 0.070 0.422 46 L N 3.513 124.742 121.223 0.009 0.000 2.331 46 L HA 0.118 4.477 4.340 0.032 0.000 0.278 46 L C -1.006 175.874 176.870 0.017 0.000 1.106 46 L CA -1.802 53.050 54.840 0.020 0.000 0.824 46 L CB -0.119 41.949 42.059 0.015 0.000 1.142 46 L HN 0.214 8.446 8.230 0.003 0.000 0.443 47 P HA 0.226 4.645 4.420 -0.001 0.000 0.272 47 P C -1.146 176.141 177.300 -0.021 0.000 1.240 47 P CA -1.712 61.392 63.100 0.008 0.000 0.791 47 P CB -0.485 31.234 31.700 0.032 0.000 0.978 48 P HA -0.186 4.211 4.420 -0.038 0.000 0.217 48 P C -0.036 177.234 177.300 -0.050 0.000 1.148 48 P CA 2.308 65.376 63.100 -0.053 0.000 0.828 48 P CB -0.039 31.618 31.700 -0.072 0.000 0.783 49 N N -4.006 114.651 118.700 -0.070 0.000 2.446 49 N HA -0.024 4.689 4.740 -0.045 0.000 0.179 49 N C 0.718 176.229 175.510 0.001 0.000 1.054 49 N CA 0.065 53.085 53.050 -0.050 0.000 0.905 49 N CB -0.231 38.197 38.487 -0.099 0.000 0.973 49 N HN -0.197 8.090 8.380 -0.100 0.032 0.448 50 G N -1.118 107.690 108.800 0.013 0.000 2.225 50 G HA2 -0.410 3.608 3.960 0.032 0.000 0.267 50 G HA3 -0.410 3.564 3.960 0.023 0.000 0.267 50 G C -1.407 173.531 174.900 0.063 0.000 1.024 50 G CA 0.763 45.883 45.100 0.033 0.000 0.784 50 G HN -0.111 7.982 8.290 -0.000 0.197 0.507 51 D N -0.315 120.150 120.400 0.109 0.000 2.193 51 D HA 0.193 4.899 4.640 0.109 0.000 0.244 51 D C -0.689 175.719 176.300 0.179 0.000 1.064 51 D CA -2.937 51.158 54.000 0.158 0.000 0.845 51 D CB 1.250 42.195 40.800 0.242 0.000 1.148 51 D HN -0.215 8.193 8.370 0.108 0.027 0.464 52 P HA 0.067 4.533 4.420 0.075 0.000 0.242 52 P C -0.494 176.835 177.300 0.048 0.000 1.197 52 P CA 0.775 63.920 63.100 0.074 0.000 0.765 52 P CB 0.155 31.882 31.700 0.044 0.000 0.936 53 N N -0.437 118.287 118.700 0.040 0.000 2.336 53 N HA 0.055 4.735 4.740 -0.100 0.000 0.189 53 N C -1.721 173.563 175.510 -0.377 0.000 1.113 53 N CA 1.102 54.063 53.050 -0.147 0.000 0.858 53 N CB 1.626 39.986 38.487 -0.213 0.000 0.970 53 N HN 0.088 8.773 8.380 0.124 -0.231 0.471 54 F N 0.520 120.500 119.950 0.051 0.000 2.434 54 F HA 0.163 4.722 4.527 0.054 0.000 0.367 54 F C -1.397 174.432 175.800 0.047 0.000 1.093 54 F CA -1.075 56.956 58.000 0.051 0.000 1.085 54 F CB 0.391 39.420 39.000 0.049 0.000 1.322 54 F HN -0.601 7.767 8.300 0.229 0.069 0.452 55 K N 3.676 124.173 120.400 0.162 0.000 2.312 55 K HA 0.159 4.532 4.320 0.089 0.000 0.287 55 K C -0.644 176.056 176.600 0.166 0.000 1.062 55 K CA -0.856 55.502 56.287 0.120 0.000 0.934 55 K CB 0.801 33.346 32.500 0.074 0.000 1.027 55 K HN 0.386 8.698 8.250 0.103 0.000 0.478 56 L N 3.891 125.178 121.223 0.107 0.000 2.416 56 L HA 0.100 4.700 4.340 0.182 -0.151 0.272 56 L C -0.663 176.257 176.870 0.084 0.000 1.161 56 L CA 0.203 55.113 54.840 0.116 0.000 0.845 56 L CB 0.554 42.646 42.059 0.055 0.000 1.119 56 L HN 0.519 8.790 8.230 0.069 0.000 0.464 57 F N 3.351 123.352 119.950 0.085 0.000 2.495 57 F HA 0.431 4.983 4.527 0.042 0.000 0.327 57 F C -1.005 174.856 175.800 0.103 0.000 1.103 57 F CA -1.140 56.907 58.000 0.078 0.000 0.949 57 F CB 4.330 43.378 39.000 0.081 0.000 1.142 57 F HN 0.831 9.229 8.300 0.343 0.108 0.457 58 I N 4.264 124.951 120.570 0.194 0.000 2.297 58 I HA 0.195 4.587 4.170 0.167 -0.121 0.291 58 I C -1.063 175.200 176.117 0.245 0.000 1.033 58 I CA -0.256 61.149 61.300 0.175 0.000 1.253 58 I CB 0.495 38.544 38.000 0.081 0.000 1.396 58 I HN 1.154 9.257 8.210 -0.011 0.101 0.476 59 I N 8.490 129.227 120.570 0.278 0.000 2.276 59 I HA 0.193 4.618 4.170 0.191 -0.140 0.290 59 I C -1.381 174.854 176.117 0.196 0.000 1.109 59 I CA -0.926 60.515 61.300 0.236 0.000 1.229 59 I CB -0.951 37.211 38.000 0.269 0.000 1.452 59 I HN 0.840 9.236 8.210 0.309 0.000 0.497 60 R N 5.101 125.716 120.500 0.192 0.000 2.207 60 R HA 0.501 4.924 4.340 0.138 0.000 0.334 60 R C -1.095 175.301 176.300 0.160 0.000 1.013 60 R CA -1.491 54.711 56.100 0.170 0.000 0.858 60 R CB 0.554 30.962 30.300 0.181 0.000 1.094 60 R HN 0.580 8.879 8.270 0.211 0.098 0.457 61 G N 2.440 111.311 108.800 0.117 0.000 2.392 61 G HA2 0.090 4.100 3.960 0.083 0.000 0.260 61 G HA3 0.090 4.111 3.960 0.101 0.000 0.260 61 G C -2.450 172.495 174.900 0.075 0.000 1.226 61 G CA 0.310 45.467 45.100 0.094 0.000 0.913 61 G HN -0.158 8.196 8.290 0.108 0.000 0.483 62 S N 0.287 116.026 115.700 0.065 0.000 2.586 62 S HA 0.581 5.082 4.470 0.052 0.000 0.274 62 S C -0.617 174.024 174.600 0.068 0.000 1.281 62 S CA -2.584 55.650 58.200 0.057 0.000 1.035 62 S CB -0.703 62.524 63.200 0.044 0.000 0.962 62 S HN -0.090 8.629 8.310 0.063 -0.371 0.512 63 P HA -0.341 4.131 4.420 0.086 0.000 0.217 63 P C 1.347 178.695 177.300 0.081 0.000 1.158 63 P CA 3.326 66.470 63.100 0.073 0.000 0.887 63 P CB 0.089 31.823 31.700 0.057 0.000 0.792 64 Q N -4.053 115.790 119.800 0.071 0.000 2.135 64 Q HA -0.280 4.109 4.340 0.082 0.000 0.204 64 Q C 2.556 178.620 176.000 0.106 0.000 0.981 64 Q CA 3.374 59.226 55.803 0.082 0.000 0.856 64 Q CB -0.777 28.001 28.738 0.067 0.000 0.902 64 Q HN 0.566 8.872 8.270 0.060 0.000 0.425 65 Q N -0.931 118.920 119.800 0.084 0.000 2.096 65 Q HA -0.252 4.123 4.340 0.057 0.000 0.197 65 Q C 2.560 178.618 176.000 0.096 0.000 0.964 65 Q CA 2.889 58.736 55.803 0.074 0.000 0.838 65 Q CB 0.330 29.101 28.738 0.054 0.000 0.906 65 Q HN -0.374 7.819 8.270 0.073 0.121 0.444 66 I N 1.243 121.878 120.570 0.108 0.000 2.142 66 I HA -0.581 3.665 4.170 0.127 0.000 0.240 66 I C 1.751 177.937 176.117 0.116 0.000 1.078 66 I CA 4.602 65.981 61.300 0.132 0.000 1.343 66 I CB -0.201 37.900 38.000 0.170 0.000 1.046 66 I HN 0.365 8.636 8.210 0.102 0.000 0.405 67 D N -1.104 119.366 120.400 0.116 0.000 2.144 67 D HA -0.369 4.317 4.640 0.078 0.000 0.199 67 D C 1.611 177.939 176.300 0.046 0.000 0.984 67 D CA 3.627 57.674 54.000 0.078 0.000 0.834 67 D CB 0.099 40.943 40.800 0.073 0.000 0.955 67 D HN 0.253 8.694 8.370 0.119 0.000 0.465 68 H N 0.026 119.089 119.070 -0.011 0.000 2.395 68 H HA -0.230 4.308 4.556 -0.030 0.000 0.299 68 H C 1.721 177.016 175.328 -0.054 0.000 1.070 68 H CA 2.797 58.829 56.048 -0.027 0.000 1.356 68 H CB 0.473 30.229 29.762 -0.010 0.000 1.401 68 H HN -0.712 7.666 8.280 0.187 0.014 0.524 69 A N -0.902 121.989 122.820 0.120 0.000 1.898 69 A HA -0.364 3.972 4.320 0.027 0.000 0.216 69 A C 1.294 178.821 177.584 -0.096 0.000 1.181 69 A CA 3.240 55.284 52.037 0.011 0.000 0.620 69 A CB -0.691 18.307 19.000 -0.004 0.000 0.819 69 A HN 0.115 8.264 8.150 0.122 0.074 0.442 70 K N -0.949 119.351 120.400 -0.168 0.000 2.059 70 K HA -0.474 3.514 4.320 -0.553 0.000 0.212 70 K C 1.678 178.127 176.600 -0.252 0.000 1.050 70 K CA 3.508 59.570 56.287 -0.376 0.000 0.927 70 K CB -0.326 31.910 32.500 -0.440 0.000 0.714 70 K HN 0.199 8.284 8.250 -0.094 0.108 0.447 71 Q N -0.766 118.946 119.800 -0.147 0.000 2.135 71 Q HA -0.267 3.996 4.340 -0.128 0.000 0.204 71 Q C 2.690 178.635 176.000 -0.092 0.000 0.981 71 Q CA 2.992 58.723 55.803 -0.120 0.000 0.856 71 Q CB -0.201 28.455 28.738 -0.137 0.000 0.902 71 Q HN -0.495 7.631 8.270 -0.109 0.078 0.425 72 L N -2.085 119.104 121.223 -0.056 0.000 2.156 72 L HA -0.268 4.054 4.340 -0.030 0.000 0.208 72 L C 2.494 179.305 176.870 -0.098 0.000 1.095 72 L CA 2.748 57.560 54.840 -0.046 0.000 0.770 72 L CB -0.251 41.802 42.059 -0.010 0.000 0.914 72 L HN -0.551 7.546 8.230 -0.031 0.115 0.439 73 I N 0.596 121.075 120.570 -0.152 0.000 2.406 73 I HA -0.455 3.607 4.170 -0.180 0.000 0.249 73 I C 1.910 177.929 176.117 -0.163 0.000 1.122 73 I CA 4.397 65.582 61.300 -0.193 0.000 1.431 73 I CB -0.233 37.599 38.000 -0.281 0.000 1.087 73 I HN 0.185 8.189 8.210 -0.166 0.107 0.424 74 E N -0.364 119.741 120.200 -0.159 0.000 2.338 74 E HA -0.319 4.050 4.350 -0.110 -0.085 0.197 74 E C 1.708 178.258 176.600 -0.084 0.000 1.007 74 E CA 2.759 59.089 56.400 -0.117 0.000 0.849 74 E CB -0.438 29.192 29.700 -0.116 0.000 0.774 74 E HN 0.193 8.443 8.360 -0.183 0.000 0.506 75 E N -0.929 119.222 120.200 -0.082 0.000 2.170 75 E HA -0.219 4.100 4.350 -0.051 0.000 0.191 75 E C 1.529 178.093 176.600 -0.059 0.000 0.981 75 E CA 2.268 58.632 56.400 -0.060 0.000 0.830 75 E CB -0.004 29.666 29.700 -0.051 0.000 0.775 75 E HN -0.455 7.695 8.360 -0.094 0.153 0.470 76 K N -0.906 119.448 120.400 -0.077 0.000 2.025 76 K HA -0.139 4.144 4.320 -0.061 0.000 0.207 76 K C 2.193 178.752 176.600 -0.068 0.000 1.049 76 K CA 1.850 58.091 56.287 -0.076 0.000 0.933 76 K CB 0.295 32.733 32.500 -0.105 0.000 0.714 76 K HN -0.497 7.577 8.250 -0.093 0.120 0.438 77 I N -8.469 112.055 120.570 -0.077 0.000 3.419 77 I HA 0.006 4.144 4.170 -0.052 0.000 0.286 77 I C -0.557 175.538 176.117 -0.037 0.000 1.268 77 I CA 0.122 61.387 61.300 -0.059 0.000 1.414 77 I CB 0.489 38.448 38.000 -0.069 0.000 1.074 77 I HN -0.202 7.951 8.210 -0.094 0.000 0.457 78 E N -3.410 116.765 120.200 -0.042 0.000 2.476 78 E HA -0.401 4.071 4.350 -0.036 -0.144 0.251 78 E C -0.751 175.836 176.600 -0.021 0.000 1.130 78 E CA 0.610 56.992 56.400 -0.030 0.000 0.736 78 E CB -2.786 26.901 29.700 -0.021 0.000 1.298 78 E HN 0.090 8.191 8.360 -0.055 0.226 0.400 79 G N -3.183 105.601 108.800 -0.026 0.000 2.692 79 G HA2 0.329 4.286 3.960 -0.005 0.000 0.291 79 G HA3 0.329 4.290 3.960 0.001 0.000 0.291 79 G C -3.321 171.570 174.900 -0.015 0.000 1.423 79 G CA -1.747 43.347 45.100 -0.010 0.000 0.843 79 G HN -0.690 7.566 8.290 -0.041 0.010 0.486 80 P HA 0.193 4.836 4.420 -0.009 -0.229 0.276 80 P C -1.266 176.052 177.300 0.030 0.000 1.235 80 P CA -0.683 62.422 63.100 0.009 0.000 0.772 80 P CB 0.738 32.451 31.700 0.022 0.000 0.871 81 L N 3.529 124.768 121.223 0.027 0.000 2.309 81 L HA 0.128 4.534 4.340 0.110 0.000 0.282 81 L C -0.196 176.813 176.870 0.232 0.000 1.036 81 L CA -0.840 54.062 54.840 0.103 0.000 0.806 81 L CB 2.269 44.325 42.059 -0.004 0.000 1.220 81 L HN 0.609 9.258 8.230 -0.011 -0.425 0.429 82 C N 4.299 123.743 119.300 0.241 0.000 2.307 82 C HA 0.345 4.898 4.460 0.155 0.000 0.340 82 C C -1.754 173.326 174.990 0.150 0.000 1.275 82 C CA -4.252 54.869 59.018 0.172 0.000 1.811 82 C CB -0.560 27.221 27.740 0.068 0.000 2.372 82 C HN 0.374 8.731 8.230 0.212 0.000 0.531 83 P HA 0.172 4.135 4.420 -1.011 -0.149 0.269 83 P C -1.475 175.673 177.300 -0.253 0.000 1.252 83 P CA -0.166 62.710 63.100 -0.373 0.000 0.780 83 P CB -0.260 31.306 31.700 -0.223 0.000 0.829 84 V N 2.637 122.376 119.914 -0.292 0.000 3.103 84 V HA 0.624 4.669 4.120 -0.126 0.000 0.318 84 V C -1.218 174.781 176.094 -0.158 0.000 1.114 84 V CA -2.620 59.583 62.300 -0.162 0.000 1.020 84 V CB 3.424 35.191 31.823 -0.094 0.000 1.085 84 V HN 0.814 8.626 8.190 -0.447 0.110 0.446 85 G N 0.000 108.741 108.800 -0.099 0.000 5.446 85 G HA2 0.000 nan 3.960 nan 0.000 0.244 85 G HA3 0.000 3.909 3.960 -0.084 0.000 0.244 85 G CA 0.000 45.054 45.100 -0.077 0.000 0.502 85 G HN 0.000 8.240 8.290 -0.083 0.000 0.925