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 2k3g_1_A DATA FIRST_RESID 28 DATA SEQUENCE GPEDTLPFLK cYcSGHcPDD AINNTcITNG HcFAIIEEDD QGETTLASGc DATA SEQUENCE MKYEGSDFQc KDSPKAQLRR TIEccRTNLc NQYLQPTLPP VVIGPFFDGS DATA SEQUENCE IR 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 28 G HA2 0.000 nan 3.960 nan 0.000 0.244 28 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 28 G C 0.000 174.894 174.900 -0.010 0.000 0.946 28 G CA 0.000 45.096 45.100 -0.008 0.000 0.502 29 P HA 0.084 4.496 4.420 -0.012 0.000 0.261 29 P C -1.294 175.996 177.300 -0.016 0.000 1.203 29 P CA 0.284 63.377 63.100 -0.012 0.000 0.767 29 P CB 0.356 32.050 31.700 -0.009 0.000 0.785 30 E N 2.048 122.237 120.200 -0.020 0.000 2.934 30 E HA -0.003 4.328 4.350 -0.031 0.000 0.343 30 E C -1.456 175.128 176.600 -0.027 0.000 1.148 30 E CA -0.098 56.285 56.400 -0.028 0.000 0.803 30 E CB 1.248 30.931 29.700 -0.030 0.000 1.541 30 E HN -0.110 8.240 8.360 -0.018 0.000 0.380 31 D N 4.026 124.410 120.400 -0.027 0.000 2.455 31 D HA 0.028 4.655 4.640 -0.020 0.000 0.234 31 D C -0.693 175.595 176.300 -0.020 0.000 1.224 31 D CA -0.065 53.920 54.000 -0.025 0.000 0.999 31 D CB 0.138 40.917 40.800 -0.035 0.000 1.072 31 D HN 0.133 8.486 8.370 -0.027 0.000 0.514 32 T N 5.975 120.520 114.554 -0.015 0.000 2.910 32 T HA 0.256 4.606 4.350 0.001 0.000 0.323 32 T C -0.941 173.779 174.700 0.032 0.000 1.091 32 T CA 0.088 62.186 62.100 -0.003 0.000 0.960 32 T CB -0.280 68.569 68.868 -0.031 0.000 1.024 32 T HN -0.065 8.165 8.240 -0.016 0.000 0.509 33 L N 7.416 128.687 121.223 0.080 0.000 2.482 33 L HA 0.317 4.705 4.340 0.081 0.000 0.269 33 L C -2.475 174.541 176.870 0.243 0.000 0.967 33 L CA -2.712 52.194 54.840 0.111 0.000 0.851 33 L CB 1.861 43.963 42.059 0.072 0.000 1.242 33 L HN -0.187 8.104 8.230 0.101 0.000 0.404 34 P HA 0.042 4.569 4.420 0.179 0.000 0.267 34 P C -1.688 175.791 177.300 0.298 0.000 1.200 34 P CA 0.245 63.459 63.100 0.190 0.000 0.772 34 P CB 0.244 31.985 31.700 0.068 0.000 0.855 35 F N 0.761 120.742 119.950 0.051 0.000 2.470 35 F HA 0.167 4.720 4.527 0.043 0.000 0.383 35 F C -2.019 173.819 175.800 0.063 0.000 1.510 35 F CA -0.491 57.540 58.000 0.052 0.000 1.085 35 F CB 1.031 40.061 39.000 0.051 0.000 1.466 35 F HN -0.055 8.057 8.300 -0.315 0.000 0.517 36 L N 2.568 123.692 121.223 -0.165 0.000 2.680 36 L HA 0.226 4.523 4.340 -0.071 0.000 0.260 36 L C -2.241 174.590 176.870 -0.064 0.000 0.975 36 L CA 0.520 55.266 54.840 -0.157 0.000 0.920 36 L CB 2.869 44.722 42.059 -0.343 0.000 1.234 36 L HN -0.590 7.582 8.230 -0.097 0.000 0.429 37 K N 6.559 126.954 120.400 -0.008 0.000 2.253 37 K HA 0.455 4.942 4.320 -0.011 -0.174 0.277 37 K C -1.219 175.387 176.600 0.009 0.000 1.053 37 K CA -0.595 55.694 56.287 0.003 0.000 0.892 37 K CB 0.721 33.237 32.500 0.026 0.000 1.102 37 K HN -0.124 8.137 8.250 0.017 0.000 0.469 38 c N 5.846 124.441 118.600 -0.009 0.000 2.507 38 c HA 0.372 4.953 4.570 0.018 0.000 0.319 38 c C -1.524 172.564 174.090 -0.004 0.000 1.208 38 c CA -0.202 56.124 56.329 -0.005 0.000 1.619 38 c CB 2.972 45.461 42.510 -0.036 0.000 2.230 38 c HN 0.508 8.723 8.230 -0.025 0.000 0.492 39 Y N 4.335 124.561 120.300 -0.123 0.000 2.326 39 Y HA 0.181 4.797 4.550 -0.109 -0.132 0.333 39 Y C -0.142 175.671 175.900 -0.144 0.000 1.240 39 Y CA 0.930 58.950 58.100 -0.133 0.000 1.365 39 Y CB 1.405 39.762 38.460 -0.171 0.000 1.289 39 Y HN 0.247 8.594 8.280 0.112 0.000 0.548 40 c N 4.490 122.693 118.600 -0.661 0.000 2.456 40 c HA 0.683 5.100 4.570 -0.254 0.000 0.325 40 c C -1.286 172.565 174.090 -0.398 0.000 1.217 40 c CA -3.139 52.946 56.329 -0.407 0.000 1.687 40 c CB 2.534 44.838 42.510 -0.343 0.000 2.270 40 c HN 0.043 7.530 8.230 -1.238 0.000 0.499 41 S N 2.060 117.668 115.700 -0.153 0.000 2.513 41 S HA 0.233 4.669 4.470 -0.057 0.000 0.299 41 S C 0.810 175.337 174.600 -0.122 0.000 1.087 41 S CA -0.665 57.495 58.200 -0.067 0.000 1.012 41 S CB 2.177 65.397 63.200 0.034 0.000 1.044 41 S HN 0.219 8.446 8.310 -0.138 0.000 0.485 42 G N 6.310 115.015 108.800 -0.160 0.000 4.825 42 G HA2 -0.398 3.386 3.960 -0.292 0.000 0.224 42 G HA3 -0.398 3.331 3.960 -0.384 0.000 0.224 42 G C -0.608 174.040 174.900 -0.420 0.000 1.356 42 G CA 1.213 46.116 45.100 -0.329 0.000 0.966 42 G HN 0.456 8.675 8.290 -0.117 0.000 0.690 43 H N 3.911 122.949 119.070 -0.054 0.000 2.539 43 H HA 0.401 4.934 4.556 -0.039 0.000 0.332 43 H C -1.764 173.515 175.328 -0.081 0.000 1.031 43 H CA -1.187 54.833 56.048 -0.047 0.000 1.206 43 H CB 0.585 30.339 29.762 -0.013 0.000 1.446 43 H HN 0.109 8.268 8.280 -0.110 0.055 0.496 44 c N 4.978 123.596 118.600 0.030 0.000 2.797 44 c HA 0.379 4.919 4.570 -0.051 0.000 0.306 44 c C -2.201 171.881 174.090 -0.013 0.000 1.207 44 c CA -3.049 53.256 56.329 -0.040 0.000 1.507 44 c CB 1.827 44.266 42.510 -0.118 0.000 2.028 44 c HN 0.300 8.559 8.230 0.047 0.000 0.475 45 P HA 0.120 4.544 4.420 0.006 0.000 0.269 45 P C -0.162 177.130 177.300 -0.014 0.000 1.215 45 P CA -0.530 62.566 63.100 -0.006 0.000 0.780 45 P CB 0.565 32.263 31.700 -0.005 0.000 0.898 46 D N -1.146 119.250 120.400 -0.007 0.000 2.265 46 D HA -0.260 4.374 4.640 -0.011 0.000 0.208 46 D C 0.015 176.307 176.300 -0.013 0.000 0.977 46 D CA 1.933 55.928 54.000 -0.009 0.000 0.871 46 D CB -0.139 40.658 40.800 -0.004 0.000 0.925 46 D HN 0.291 8.660 8.370 -0.002 0.000 0.485 47 D N -4.583 115.809 120.400 -0.013 0.000 2.342 47 D HA -0.029 4.604 4.640 -0.012 0.000 0.221 47 D C -0.408 175.879 176.300 -0.021 0.000 1.101 47 D CA -0.609 53.383 54.000 -0.013 0.000 0.837 47 D CB -0.205 40.590 40.800 -0.008 0.000 0.938 47 D HN -0.364 7.951 8.370 -0.011 0.048 0.508 48 A N 0.214 123.015 122.820 -0.032 0.000 2.287 48 A HA 0.071 4.366 4.320 -0.042 0.000 0.273 48 A C -0.889 176.667 177.584 -0.046 0.000 1.091 48 A CA -0.193 51.816 52.037 -0.047 0.000 0.817 48 A CB 2.152 21.109 19.000 -0.073 0.000 1.069 48 A HN -0.545 7.506 8.150 -0.032 0.081 0.492 49 I N -0.012 120.529 120.570 -0.049 0.000 2.608 49 I HA 0.150 4.301 4.170 -0.032 0.000 0.295 49 I C -0.437 175.652 176.117 -0.046 0.000 1.049 49 I CA -1.097 60.181 61.300 -0.036 0.000 1.063 49 I CB 3.455 41.443 38.000 -0.020 0.000 1.248 49 I HN -0.406 7.771 8.210 -0.055 0.000 0.424 50 N N 6.409 125.090 118.700 -0.033 0.000 2.701 50 N HA -0.470 4.263 4.740 -0.012 0.000 0.252 50 N C -1.059 174.411 175.510 -0.067 0.000 1.002 50 N CA 1.152 54.190 53.050 -0.021 0.000 0.758 50 N CB -1.433 37.061 38.487 0.011 0.000 0.937 50 N HN 0.561 8.926 8.380 -0.025 0.000 0.538 51 N N -6.785 111.825 118.700 -0.149 0.000 2.727 51 N HA -0.389 4.163 4.740 -0.313 0.000 0.249 51 N C -0.953 174.265 175.510 -0.488 0.000 1.048 51 N CA 1.568 54.402 53.050 -0.359 0.000 0.714 51 N CB -1.212 37.007 38.487 -0.446 0.000 0.959 51 N HN 0.428 8.723 8.380 -0.113 0.017 0.544 52 T N -7.301 107.108 114.554 -0.242 0.000 2.883 52 T HA 0.770 5.095 4.350 -0.243 -0.120 0.296 52 T C -1.556 173.074 174.700 -0.116 0.000 1.117 52 T CA -1.332 60.665 62.100 -0.172 0.000 1.006 52 T CB 2.991 71.829 68.868 -0.051 0.000 1.191 52 T HN -0.057 7.961 8.240 -0.162 0.124 0.508 53 c N -1.152 117.393 118.600 -0.091 0.000 3.080 53 c HA 0.514 5.052 4.570 -0.052 0.000 0.307 53 c C -2.056 172.011 174.090 -0.039 0.000 1.311 53 c CA -2.662 53.630 56.329 -0.061 0.000 1.533 53 c CB 3.246 45.714 42.510 -0.069 0.000 1.970 53 c HN 0.635 8.811 8.230 -0.090 0.000 0.467 54 I N 0.533 121.088 120.570 -0.026 0.000 2.466 54 I HA 0.939 5.289 4.170 -0.031 -0.199 0.289 54 I C -0.509 175.592 176.117 -0.026 0.000 1.026 54 I CA -0.623 60.663 61.300 -0.024 0.000 1.078 54 I CB 2.645 40.640 38.000 -0.009 0.000 1.249 54 I HN 0.314 8.511 8.210 -0.022 0.000 0.429 55 T N 6.102 120.624 114.554 -0.054 0.000 2.883 55 T HA 0.337 4.673 4.350 -0.023 0.000 0.301 55 T C -1.257 173.366 174.700 -0.128 0.000 1.158 55 T CA -2.547 59.520 62.100 -0.055 0.000 1.007 55 T CB 2.625 71.475 68.868 -0.031 0.000 1.186 55 T HN 0.143 8.336 8.240 -0.079 0.000 0.499 56 N N 3.382 122.040 118.700 -0.070 0.000 2.321 56 N HA 0.080 4.611 4.740 -0.349 0.000 0.242 56 N C -1.213 174.304 175.510 0.011 0.000 1.141 56 N CA -0.958 52.043 53.050 -0.081 0.000 0.864 56 N CB -0.520 38.021 38.487 0.091 0.000 1.100 56 N HN 0.329 8.703 8.380 -0.010 0.000 0.510 57 G N -0.628 108.124 108.800 -0.080 0.000 3.110 57 G HA2 0.291 4.087 3.960 -0.272 0.000 0.207 57 G HA3 0.291 4.233 3.960 -0.285 -0.153 0.207 57 G C -1.763 172.995 174.900 -0.237 0.000 1.841 57 G CA -0.156 44.790 45.100 -0.256 0.000 0.751 57 G HN -0.306 7.845 8.290 -0.096 0.081 0.771 58 H N -2.519 116.554 119.070 0.005 0.000 2.928 58 H HA 0.564 5.119 4.556 -0.002 0.000 0.371 58 H C -1.760 173.617 175.328 0.081 0.000 1.186 58 H CA -2.571 53.490 56.048 0.021 0.000 1.134 58 H CB 2.918 32.689 29.762 0.015 0.000 1.824 58 H HN -0.575 7.580 8.280 -0.208 0.000 0.554 59 c N -0.908 117.809 118.600 0.195 0.000 2.350 59 c HA 0.373 5.025 4.570 0.137 0.000 0.348 59 c C -1.121 173.073 174.090 0.172 0.000 1.260 59 c CA 0.325 56.731 56.329 0.127 0.000 1.966 59 c CB 0.124 42.651 42.510 0.028 0.000 2.380 59 c HN 0.293 8.625 8.230 0.169 0.000 0.535 60 F N 0.058 120.021 119.950 0.021 0.000 2.593 60 F HA 0.970 5.639 4.527 0.009 -0.137 0.320 60 F C -2.778 173.031 175.800 0.015 0.000 1.060 60 F CA -2.888 55.120 58.000 0.013 0.000 0.940 60 F CB 3.555 42.559 39.000 0.007 0.000 1.268 60 F HN 0.256 8.404 8.300 -0.253 0.000 0.475 61 A N -1.272 121.620 122.820 0.120 0.000 2.547 61 A HA 0.755 5.158 4.320 -0.089 -0.136 0.297 61 A C -3.081 174.580 177.584 0.129 0.000 1.056 61 A CA -0.892 51.161 52.037 0.027 0.000 0.688 61 A CB 3.696 22.686 19.000 -0.017 0.000 1.282 61 A HN 0.449 8.734 8.150 0.224 0.000 0.400 62 I N 1.511 122.153 120.570 0.119 0.000 2.802 62 I HA 0.800 5.150 4.170 0.097 -0.122 0.298 62 I C -2.957 173.207 176.117 0.078 0.000 1.176 62 I CA -1.703 59.667 61.300 0.116 0.000 1.025 62 I CB 4.354 42.454 38.000 0.167 0.000 1.243 62 I HN 0.418 8.679 8.210 0.085 0.000 0.424 63 I N 5.220 125.826 120.570 0.059 0.000 2.769 63 I HA 0.835 5.268 4.170 0.049 -0.234 0.298 63 I C -2.696 173.445 176.117 0.040 0.000 1.128 63 I CA -2.333 58.995 61.300 0.045 0.000 1.031 63 I CB 3.996 42.016 38.000 0.033 0.000 1.235 63 I HN 0.436 8.680 8.210 0.056 0.000 0.423 64 E N 5.218 125.440 120.200 0.037 0.000 2.352 64 E HA 0.359 4.725 4.350 0.027 0.000 0.280 64 E C -2.452 174.164 176.600 0.026 0.000 0.930 64 E CA -0.994 55.424 56.400 0.031 0.000 0.765 64 E CB 4.754 34.476 29.700 0.037 0.000 1.219 64 E HN 0.103 8.486 8.360 0.037 0.000 0.434 65 E N 5.292 125.505 120.200 0.021 0.000 2.109 65 E HA 0.313 4.833 4.350 0.018 -0.159 0.278 65 E C -0.595 176.015 176.600 0.017 0.000 0.954 65 E CA -1.549 54.862 56.400 0.018 0.000 0.779 65 E CB 1.943 31.652 29.700 0.015 0.000 1.093 65 E HN -0.158 8.214 8.360 0.019 0.000 0.401 66 D N 6.043 126.454 120.400 0.017 0.000 2.451 66 D HA 0.091 4.741 4.640 0.016 0.000 0.259 66 D C 1.480 177.787 176.300 0.013 0.000 1.201 66 D CA -1.038 52.971 54.000 0.016 0.000 1.028 66 D CB 0.970 41.781 40.800 0.019 0.000 1.095 66 D HN -0.206 8.174 8.370 0.018 0.000 0.539 67 D N -2.478 117.929 120.400 0.011 0.000 2.309 67 D HA -0.342 4.303 4.640 0.009 0.000 0.212 67 D C 0.688 176.993 176.300 0.009 0.000 0.968 67 D CA 2.573 56.579 54.000 0.009 0.000 0.882 67 D CB -0.527 40.278 40.800 0.008 0.000 0.918 67 D HN 0.319 8.696 8.370 0.012 0.000 0.503 68 Q N -1.890 117.916 119.800 0.010 0.000 2.408 68 Q HA 0.043 4.387 4.340 0.008 0.000 0.205 68 Q C 0.737 176.742 176.000 0.009 0.000 0.919 68 Q CA -0.036 55.772 55.803 0.009 0.000 0.932 68 Q CB 0.878 29.621 28.738 0.009 0.000 1.058 68 Q HN -0.162 8.320 8.270 0.011 -0.206 0.517 69 G N -0.976 107.829 108.800 0.010 0.000 2.130 69 G HA2 -0.381 3.803 3.960 0.011 0.000 0.216 69 G HA3 -0.381 3.585 3.960 0.009 0.000 0.216 69 G C -0.914 173.992 174.900 0.010 0.000 0.999 69 G CA -0.239 44.867 45.100 0.010 0.000 0.686 69 G HN -0.119 8.139 8.290 0.011 0.038 0.515 70 E N 0.998 121.204 120.200 0.011 0.000 2.231 70 E HA 0.270 4.626 4.350 0.009 0.000 0.277 70 E C -0.800 175.808 176.600 0.014 0.000 0.999 70 E CA -1.494 54.912 56.400 0.011 0.000 0.827 70 E CB 1.665 31.371 29.700 0.010 0.000 1.101 70 E HN -0.625 8.013 8.360 0.011 -0.271 0.393 71 T N 1.327 115.888 114.554 0.013 0.000 2.771 71 T HA 0.608 5.201 4.350 0.019 -0.231 0.291 71 T C 0.587 175.297 174.700 0.017 0.000 0.954 71 T CA -1.730 60.380 62.100 0.016 0.000 1.045 71 T CB 0.812 69.689 68.868 0.014 0.000 0.917 71 T HN 0.262 8.508 8.240 0.010 0.000 0.484 72 T N 5.164 119.734 114.554 0.027 0.000 2.738 72 T HA 0.227 4.586 4.350 0.015 0.000 0.298 72 T C -0.903 173.818 174.700 0.034 0.000 0.962 72 T CA -0.985 61.134 62.100 0.031 0.000 0.972 72 T CB 0.304 69.207 68.868 0.058 0.000 0.928 72 T HN 0.224 8.483 8.240 0.031 0.000 0.474 73 L N 8.069 129.300 121.223 0.012 0.000 2.264 73 L HA 0.444 4.930 4.340 0.027 -0.129 0.289 73 L C -1.162 175.710 176.870 0.003 0.000 1.044 73 L CA -0.568 54.280 54.840 0.012 0.000 0.807 73 L CB -0.366 41.692 42.059 -0.001 0.000 1.192 73 L HN 0.725 8.952 8.230 -0.004 0.000 0.425 74 A N 4.480 127.322 122.820 0.037 0.000 2.515 74 A HA 0.999 5.542 4.320 -0.016 -0.233 0.298 74 A C -2.096 175.479 177.584 -0.014 0.000 1.059 74 A CA -1.061 51.003 52.037 0.045 0.000 0.698 74 A CB 4.040 23.179 19.000 0.232 0.000 1.289 74 A HN 0.201 8.382 8.150 0.052 0.000 0.404 75 S N -0.195 115.433 115.700 -0.120 0.000 2.618 75 S HA 0.792 5.058 4.470 -0.485 -0.087 0.277 75 S C -1.270 172.995 174.600 -0.558 0.000 1.138 75 S CA -1.672 56.303 58.200 -0.375 0.000 0.844 75 S CB 3.069 66.123 63.200 -0.245 0.000 1.127 75 S HN 0.033 8.287 8.310 -0.093 0.000 0.474 76 G N -2.409 105.720 108.800 -1.118 0.000 2.488 76 G HA2 0.112 3.838 3.960 -0.390 0.000 0.301 76 G HA3 0.112 3.761 3.960 -0.518 0.000 0.301 76 G C -3.681 170.818 174.900 -0.669 0.000 1.339 76 G CA 0.380 45.030 45.100 -0.750 0.000 0.803 76 G HN -0.297 7.059 8.290 -1.557 0.000 0.482 77 c N 0.277 118.847 118.600 -0.050 0.000 2.319 77 c HA 0.129 4.749 4.570 0.082 0.000 0.335 77 c C -0.672 173.650 174.090 0.387 0.000 1.274 77 c CA 0.166 56.575 56.329 0.133 0.000 1.806 77 c CB 0.848 43.382 42.510 0.040 0.000 2.329 77 c HN 0.231 8.464 8.230 0.004 0.000 0.524 78 M N 5.717 125.531 119.600 0.357 0.000 2.157 78 M HA 0.232 4.764 4.480 0.088 0.000 0.354 78 M C -0.886 175.421 176.300 0.012 0.000 1.170 78 M CA -0.514 54.867 55.300 0.134 0.000 1.060 78 M CB 2.359 34.998 32.600 0.065 0.000 1.615 78 M HN 0.468 8.958 8.290 0.333 0.000 0.460 79 K N 5.741 126.137 120.400 -0.007 0.000 2.156 79 K HA -0.066 4.265 4.320 0.019 0.000 0.242 79 K C -0.324 176.258 176.600 -0.029 0.000 1.033 79 K CA 0.060 56.348 56.287 0.002 0.000 0.878 79 K CB 0.526 33.036 32.500 0.017 0.000 1.057 79 K HN 0.164 8.411 8.250 -0.006 0.000 0.505 80 Y N 1.086 121.323 120.300 -0.105 0.000 2.480 80 Y HA -0.191 4.239 4.550 -0.200 0.000 0.338 80 Y C -0.082 175.758 175.900 -0.099 0.000 1.220 80 Y CA 1.882 59.909 58.100 -0.122 0.000 1.430 80 Y CB 0.609 39.034 38.460 -0.058 0.000 1.311 80 Y HN 0.146 8.530 8.280 0.175 0.000 0.575 81 E N 5.384 125.230 120.200 -0.590 0.000 2.717 81 E HA 0.000 4.284 4.350 -0.111 0.000 0.204 81 E C -0.575 175.814 176.600 -0.351 0.000 0.911 81 E CA 0.041 56.256 56.400 -0.309 0.000 1.370 81 E CB 1.002 30.545 29.700 -0.262 0.000 1.315 81 E HN 0.553 8.226 8.360 -1.144 0.000 0.643 82 G N -1.356 107.069 108.800 -0.626 0.000 3.505 82 G HA2 -0.213 3.582 3.960 -0.276 0.000 0.210 82 G HA3 -0.213 3.676 3.960 -0.119 0.000 0.210 82 G C -0.659 174.130 174.900 -0.185 0.000 1.047 82 G CA -0.243 44.673 45.100 -0.307 0.000 0.884 82 G HN 0.179 7.960 8.290 -0.848 0.000 0.434 83 S N 2.449 118.065 115.700 -0.139 0.000 2.488 83 S HA -0.007 4.473 4.470 0.016 0.000 0.278 83 S C 0.851 175.518 174.600 0.111 0.000 1.259 83 S CA 0.964 59.165 58.200 0.002 0.000 1.061 83 S CB 0.635 63.841 63.200 0.011 0.000 0.910 83 S HN -0.256 7.943 8.310 -0.184 0.000 0.491 84 D N 4.938 125.418 120.400 0.132 0.000 2.162 84 D HA -0.181 4.609 4.640 0.251 0.000 0.203 84 D C -0.074 176.359 176.300 0.221 0.000 0.967 84 D CA 1.848 55.972 54.000 0.206 0.000 0.840 84 D CB 0.524 41.426 40.800 0.170 0.000 0.972 84 D HN 0.442 8.874 8.370 0.104 0.000 0.482 85 F N -1.425 118.507 119.950 -0.030 0.000 2.883 85 F HA 0.212 4.605 4.527 -0.225 0.000 0.383 85 F C -2.191 173.572 175.800 -0.062 0.000 1.342 85 F CA 0.054 57.992 58.000 -0.103 0.000 1.150 85 F CB 0.237 39.198 39.000 -0.064 0.000 2.189 85 F HN -0.736 7.686 8.300 0.203 0.000 0.593 86 Q N 2.690 122.377 119.800 -0.189 0.000 2.444 86 Q HA 0.144 4.365 4.340 -0.198 0.000 0.239 86 Q C -1.326 174.589 176.000 -0.141 0.000 0.853 86 Q CA -0.054 55.660 55.803 -0.148 0.000 0.856 86 Q CB 2.902 31.625 28.738 -0.024 0.000 1.413 86 Q HN -0.153 8.017 8.270 -0.165 0.000 0.437 87 c N 3.370 121.860 118.600 -0.184 0.000 2.170 87 c HA 0.230 4.747 4.570 -0.087 0.000 0.339 87 c C 0.453 174.490 174.090 -0.088 0.000 1.056 87 c CA -1.040 55.216 56.329 -0.122 0.000 1.535 87 c CB -1.874 40.548 42.510 -0.146 0.000 1.785 87 c HN 0.421 8.505 8.230 -0.245 0.000 0.440 88 K N 4.095 124.454 120.400 -0.069 0.000 2.155 88 K HA 0.252 4.542 4.320 -0.049 0.000 0.237 88 K C -1.091 175.478 176.600 -0.052 0.000 1.040 88 K CA -0.024 56.231 56.287 -0.053 0.000 0.912 88 K CB 0.892 33.366 32.500 -0.044 0.000 1.137 88 K HN 0.447 8.657 8.250 -0.066 0.000 0.498 89 D N -0.486 119.889 120.400 -0.041 0.000 2.601 89 D HA 0.211 4.823 4.640 -0.048 0.000 0.230 89 D C -1.500 174.780 176.300 -0.034 0.000 1.106 89 D CA -0.974 53.002 54.000 -0.039 0.000 0.873 89 D CB 1.834 42.615 40.800 -0.031 0.000 1.515 89 D HN -0.016 8.333 8.370 -0.035 0.000 0.468 90 S N 0.245 115.924 115.700 -0.035 0.000 2.548 90 S HA 0.141 4.594 4.470 -0.029 0.000 0.277 90 S C -1.247 173.340 174.600 -0.022 0.000 1.315 90 S CA -1.166 57.016 58.200 -0.029 0.000 1.050 90 S CB 0.354 63.535 63.200 -0.033 0.000 0.918 90 S HN 0.089 8.375 8.310 -0.039 0.000 0.497 91 P HA 0.246 4.658 4.420 -0.013 0.000 0.220 91 P C -1.583 175.709 177.300 -0.012 0.000 1.806 91 P CA -0.126 62.966 63.100 -0.014 0.000 0.976 91 P CB -1.414 30.279 31.700 -0.012 0.000 1.952 92 K N -1.275 119.117 120.400 -0.013 0.000 3.017 92 K HA 0.105 4.420 4.320 -0.009 0.000 0.178 92 K C -0.934 175.660 176.600 -0.010 0.000 1.103 92 K CA -0.270 56.010 56.287 -0.011 0.000 1.084 92 K CB -0.336 32.157 32.500 -0.012 0.000 0.711 92 K HN 0.056 8.217 8.250 -0.015 0.080 0.416 93 A N 0.888 123.702 122.820 -0.010 0.000 2.354 93 A HA 0.076 4.390 4.320 -0.009 0.000 0.281 93 A C -0.083 177.499 177.584 -0.005 0.000 1.174 93 A CA 0.206 52.238 52.037 -0.008 0.000 0.828 93 A CB -0.032 18.963 19.000 -0.008 0.000 1.099 93 A HN 0.114 8.258 8.150 -0.010 0.000 0.516 94 Q N 2.918 122.716 119.800 -0.003 0.000 2.490 94 Q HA 0.186 4.526 4.340 -0.001 0.000 0.397 94 Q C -1.243 174.758 176.000 0.001 0.000 0.937 94 Q CA 0.010 55.812 55.803 -0.001 0.000 1.108 94 Q CB 0.634 29.371 28.738 -0.002 0.000 1.336 94 Q HN 0.369 8.636 8.270 -0.004 0.000 0.410 95 L N -1.151 120.073 121.223 0.002 0.000 2.582 95 L HA 0.231 4.574 4.340 0.005 0.000 0.257 95 L C -1.788 175.086 176.870 0.006 0.000 0.974 95 L CA 0.228 55.071 54.840 0.005 0.000 0.851 95 L CB 2.898 44.960 42.059 0.005 0.000 1.424 95 L HN -0.595 7.636 8.230 0.001 0.000 0.412 96 R N 3.241 123.746 120.500 0.008 0.000 2.221 96 R HA 0.484 4.829 4.340 0.008 0.000 0.327 96 R C -1.298 175.010 176.300 0.012 0.000 1.033 96 R CA -0.080 56.025 56.100 0.009 0.000 0.887 96 R CB 0.258 30.564 30.300 0.010 0.000 1.057 96 R HN 0.600 8.875 8.270 0.009 0.000 0.455 97 R N 0.541 121.048 120.500 0.012 0.000 2.728 97 R HA 0.274 4.626 4.340 0.019 0.000 0.274 97 R C -1.701 174.609 176.300 0.016 0.000 1.030 97 R CA -0.728 55.382 56.100 0.017 0.000 0.876 97 R CB 2.116 32.427 30.300 0.018 0.000 1.259 97 R HN 0.273 8.549 8.270 0.010 0.000 0.468 98 T N 0.717 115.284 114.554 0.021 0.000 2.893 98 T HA 0.485 4.844 4.350 0.015 0.000 0.291 98 T C -2.417 172.301 174.700 0.030 0.000 1.028 98 T CA -0.808 61.304 62.100 0.021 0.000 0.995 98 T CB 2.216 71.096 68.868 0.019 0.000 1.051 98 T HN 0.244 8.499 8.240 0.025 0.000 0.470 99 I N 1.931 122.517 120.570 0.027 0.000 2.994 99 I HA 0.666 5.001 4.170 0.061 -0.129 0.306 99 I C -2.335 173.802 176.117 0.033 0.000 1.195 99 I CA -1.807 59.519 61.300 0.043 0.000 1.001 99 I CB 3.906 41.929 38.000 0.039 0.000 1.244 99 I HN 0.337 8.558 8.210 0.017 0.000 0.437 100 E N 3.033 123.264 120.200 0.052 0.000 2.413 100 E HA 0.439 4.791 4.350 0.003 0.000 0.277 100 E C -2.243 174.390 176.600 0.054 0.000 0.958 100 E CA -1.129 55.289 56.400 0.031 0.000 0.779 100 E CB 4.757 34.475 29.700 0.030 0.000 1.278 100 E HN 0.259 8.670 8.360 0.085 0.000 0.456 101 c N -2.137 116.469 118.600 0.010 0.000 3.090 101 c HA 1.071 5.859 4.570 0.102 -0.156 0.305 101 c C -1.146 172.931 174.090 -0.021 0.000 1.292 101 c CA -2.037 54.310 56.329 0.028 0.000 1.482 101 c CB 2.747 45.255 42.510 -0.002 0.000 1.897 101 c HN 0.194 8.405 8.230 -0.031 0.000 0.469 102 c N 0.220 118.829 118.600 0.015 0.000 3.006 102 c HA 0.316 4.891 4.570 0.007 0.000 0.359 102 c C -0.816 173.303 174.090 0.048 0.000 1.103 102 c CA -0.702 55.642 56.329 0.024 0.000 1.286 102 c CB 3.241 45.781 42.510 0.050 0.000 1.694 102 c HN 0.575 8.844 8.230 0.066 0.000 0.511 103 R N 2.920 123.456 120.500 0.060 0.000 2.935 103 R HA 0.256 4.667 4.340 0.119 0.000 0.354 103 R C -0.858 175.513 176.300 0.119 0.000 1.206 103 R CA -0.363 55.798 56.100 0.101 0.000 1.082 103 R CB -0.849 29.514 30.300 0.104 0.000 1.431 103 R HN 0.477 8.793 8.270 0.077 0.000 0.582 104 T N -2.925 111.687 114.554 0.097 0.000 2.900 104 T HA 0.339 4.765 4.350 0.126 0.000 0.303 104 T C -1.282 173.471 174.700 0.088 0.000 1.142 104 T CA -2.595 59.568 62.100 0.104 0.000 1.007 104 T CB 2.806 71.735 68.868 0.102 0.000 1.156 104 T HN -0.554 7.666 8.240 0.084 0.069 0.490 105 N N 2.335 121.093 118.700 0.097 0.000 2.458 105 N HA -0.269 4.508 4.740 0.062 0.000 0.258 105 N C 0.863 176.439 175.510 0.109 0.000 1.219 105 N CA 0.294 53.397 53.050 0.088 0.000 0.902 105 N CB -0.296 38.251 38.487 0.100 0.000 1.076 105 N HN 0.302 8.749 8.380 0.111 0.000 0.455 106 L N -5.625 115.653 121.223 0.091 0.000 3.976 106 L HA -0.417 3.943 4.340 0.035 0.000 0.418 106 L C 0.985 177.942 176.870 0.144 0.000 1.177 106 L CA 0.886 55.783 54.840 0.096 0.000 0.968 106 L CB -2.692 39.473 42.059 0.178 0.000 1.933 106 L HN 0.054 8.322 8.230 0.063 0.000 0.976 107 c N -4.768 113.899 118.600 0.112 0.000 2.432 107 c HA -0.198 4.467 4.570 0.159 0.000 0.280 107 c C 1.338 175.470 174.090 0.071 0.000 1.353 107 c CA 1.279 57.675 56.329 0.112 0.000 1.766 107 c CB -0.869 41.692 42.510 0.085 0.000 1.924 107 c HN -0.107 8.122 8.230 0.089 0.054 0.509 108 N N 1.153 119.868 118.700 0.025 0.000 2.333 108 N HA -0.216 4.519 4.740 -0.007 0.000 0.178 108 N C 1.778 177.264 175.510 -0.040 0.000 1.018 108 N CA 3.063 56.106 53.050 -0.011 0.000 0.882 108 N CB -0.238 38.223 38.487 -0.043 0.000 0.984 108 N HN 0.032 8.399 8.380 0.025 0.028 0.434 109 Q N -0.574 119.153 119.800 -0.122 0.000 2.084 109 Q HA -0.200 3.964 4.340 -0.293 0.000 0.202 109 Q C 0.812 176.530 176.000 -0.469 0.000 0.978 109 Q CA 2.888 58.450 55.803 -0.402 0.000 0.844 109 Q CB -0.120 28.195 28.738 -0.706 0.000 0.898 109 Q HN 0.117 8.337 8.270 -0.084 0.000 0.426 110 Y N -5.877 114.395 120.300 -0.047 0.000 2.571 110 Y HA 0.095 4.606 4.550 -0.065 0.000 0.275 110 Y C -1.087 174.798 175.900 -0.026 0.000 1.179 110 Y CA -0.921 57.152 58.100 -0.045 0.000 1.242 110 Y CB 0.210 38.649 38.460 -0.034 0.000 1.126 110 Y HN -0.676 7.569 8.280 -0.059 0.000 0.524 111 L N 1.195 122.466 121.223 0.080 0.000 2.377 111 L HA 0.272 4.653 4.340 0.068 0.000 0.270 111 L C -1.596 175.290 176.870 0.026 0.000 0.991 111 L CA -0.490 54.385 54.840 0.058 0.000 0.851 111 L CB 1.572 43.665 42.059 0.057 0.000 1.218 111 L HN -0.921 7.150 8.230 0.023 0.173 0.420 112 Q N 6.216 126.031 119.800 0.025 0.000 2.303 112 Q HA 0.330 4.676 4.340 0.009 0.000 0.257 112 Q C -1.765 174.247 176.000 0.019 0.000 0.941 112 Q CA -2.759 53.054 55.803 0.015 0.000 0.931 112 Q CB 1.153 29.898 28.738 0.012 0.000 1.215 112 Q HN 0.192 8.482 8.270 0.033 0.000 0.437 113 P HA 0.054 4.615 4.420 0.023 -0.127 0.271 113 P C -1.383 175.929 177.300 0.020 0.000 1.216 113 P CA -0.234 62.880 63.100 0.023 0.000 0.771 113 P CB 0.624 32.342 31.700 0.030 0.000 0.864 114 T N -2.056 112.509 114.554 0.018 0.000 2.903 114 T HA 0.046 4.405 4.350 0.015 0.000 0.299 114 T C -0.813 173.896 174.700 0.015 0.000 1.093 114 T CA -1.491 60.618 62.100 0.015 0.000 1.002 114 T CB 2.651 71.527 68.868 0.013 0.000 1.127 114 T HN -0.252 7.999 8.240 0.018 0.000 0.488 115 L N 2.480 123.711 121.223 0.014 0.000 2.452 115 L HA 0.189 4.537 4.340 0.013 0.000 0.267 115 L C -0.561 176.316 176.870 0.011 0.000 1.188 115 L CA -1.574 53.273 54.840 0.013 0.000 0.821 115 L CB -0.310 41.757 42.059 0.013 0.000 1.102 115 L HN 0.117 8.355 8.230 0.014 0.000 0.470 116 P HA 0.197 4.622 4.420 0.009 0.000 0.271 116 P C -2.062 175.243 177.300 0.009 0.000 1.218 116 P CA -1.482 61.624 63.100 0.010 0.000 0.780 116 P CB -0.714 30.992 31.700 0.009 0.000 0.901 117 P HA 0.074 4.499 4.420 0.008 0.000 0.273 117 P C -0.981 176.325 177.300 0.010 0.000 1.250 117 P CA -0.510 62.595 63.100 0.008 0.000 0.793 117 P CB 0.433 32.136 31.700 0.005 0.000 1.011 118 V N 0.124 120.045 119.914 0.012 0.000 3.133 118 V HA -0.064 4.065 4.120 0.016 0.000 0.305 118 V C -0.519 175.585 176.094 0.016 0.000 1.084 118 V CA 0.568 62.877 62.300 0.016 0.000 1.089 118 V CB 0.282 32.116 31.823 0.019 0.000 1.073 118 V HN -0.027 8.169 8.190 0.011 0.000 0.477 119 V N 4.027 123.954 119.914 0.021 0.000 3.087 119 V HA 0.478 4.609 4.120 0.018 0.000 0.306 119 V C -1.574 174.542 176.094 0.036 0.000 1.187 119 V CA -0.220 62.094 62.300 0.023 0.000 0.999 119 V CB 2.813 34.648 31.823 0.019 0.000 1.049 119 V HN 0.243 8.448 8.190 0.024 0.000 0.431 120 I N -0.536 120.062 120.570 0.047 0.000 2.692 120 I HA 0.596 4.804 4.170 0.063 0.000 0.293 120 I C -0.950 175.223 176.117 0.094 0.000 1.200 120 I CA -0.643 60.699 61.300 0.071 0.000 1.036 120 I CB 3.151 41.202 38.000 0.086 0.000 1.258 120 I HN 0.418 8.651 8.210 0.039 0.000 0.421 121 G N 3.455 112.316 108.800 0.103 0.000 2.424 121 G HA2 0.038 4.075 3.960 0.129 0.000 0.214 121 G HA3 0.038 4.068 3.960 0.116 0.000 0.214 121 G C -1.390 173.658 174.900 0.248 0.000 1.202 121 G CA 0.657 45.842 45.100 0.141 0.000 0.793 121 G HN 0.470 8.811 8.290 0.085 0.000 0.534 122 P HA 0.224 4.668 4.420 0.041 0.000 0.268 122 P C -1.600 175.866 177.300 0.277 0.000 1.208 122 P CA 0.222 63.405 63.100 0.139 0.000 0.777 122 P CB 0.714 32.459 31.700 0.074 0.000 0.875 123 F N -1.669 118.353 119.950 0.120 0.000 2.713 123 F HA 0.739 5.274 4.527 0.014 0.000 0.311 123 F C -1.793 174.117 175.800 0.184 0.000 1.141 123 F CA -1.276 56.762 58.000 0.063 0.000 0.939 123 F CB 1.642 40.621 39.000 -0.035 0.000 1.325 123 F HN 0.186 8.197 8.300 -0.482 0.000 0.453 124 F N -2.141 117.911 119.950 0.169 0.000 2.713 124 F HA 0.252 4.786 4.527 0.012 0.000 0.311 124 F C -2.363 173.510 175.800 0.122 0.000 1.141 124 F CA -1.412 56.628 58.000 0.067 0.000 0.939 124 F CB 1.273 40.267 39.000 -0.011 0.000 1.325 124 F HN -0.092 7.993 8.300 -0.357 0.000 0.453 125 D N 1.189 121.740 120.400 0.251 0.000 2.325 125 D HA 0.164 4.829 4.640 0.041 0.000 0.251 125 D C -0.429 175.993 176.300 0.204 0.000 1.196 125 D CA 0.447 54.528 54.000 0.136 0.000 0.866 125 D CB 0.410 41.287 40.800 0.128 0.000 1.101 125 D HN 0.128 8.677 8.370 0.297 0.000 0.476 126 G N 1.919 110.775 108.800 0.092 0.000 2.768 126 G HA2 0.073 4.183 3.960 0.250 0.000 0.201 126 G HA3 0.073 4.121 3.960 0.147 0.000 0.201 126 G C -0.633 174.315 174.900 0.081 0.000 1.089 126 G CA 0.423 45.617 45.100 0.156 0.000 0.787 126 G HN 0.658 8.936 8.290 -0.021 0.000 0.547 127 S N -1.217 114.504 115.700 0.034 0.000 2.643 127 S HA 0.210 4.700 4.470 0.033 0.000 0.270 127 S C -1.584 173.022 174.600 0.009 0.000 1.166 127 S CA -0.420 57.795 58.200 0.024 0.000 0.815 127 S CB 1.977 65.188 63.200 0.019 0.000 1.139 127 S HN -0.386 7.928 8.310 0.006 0.000 0.472 128 I N 1.751 122.326 120.570 0.008 0.000 2.395 128 I HA 0.133 4.304 4.170 0.001 0.000 0.289 128 I C 0.519 176.632 176.117 -0.006 0.000 1.023 128 I CA 0.113 61.414 61.300 0.002 0.000 1.350 128 I CB 0.034 38.037 38.000 0.005 0.000 1.409 128 I HN 0.135 8.352 8.210 0.012 0.000 0.507 129 R N 0.000 120.492 120.500 -0.013 0.000 2.786 129 R HA 0.000 4.326 4.340 -0.023 0.000 0.208 129 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 129 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 129 R HN 0.000 8.262 8.270 -0.014 0.000 0.535