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 2khv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTFSECAALY IKAHRSSWKN TKHADQWTNT IKTYCGPVIG PLSVQDVDTK DATA SEQUENCE LIMKVLDPIW EQKPETASRL RGRIESVLDW ATVRGYREGD NPARWRGYLE DATA SEQUENCE HHHHHH 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 M HA 0.000 4.486 4.480 0.010 0.000 0.227 1 M C 0.000 176.327 176.300 0.046 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 T N 3.775 118.351 114.554 0.038 0.000 2.897 2 T HA 0.521 5.063 4.350 0.105 -0.128 0.278 2 T C 0.182 174.947 174.700 0.109 0.000 0.981 2 T CA -1.994 60.157 62.100 0.084 0.000 0.973 2 T CB 1.879 70.794 68.868 0.080 0.000 1.092 2 T HN 0.234 8.733 8.240 0.015 -0.250 0.543 3 F N 2.212 122.175 119.950 0.022 0.000 2.186 3 F HA -0.320 4.228 4.527 0.036 0.000 0.299 3 F C 0.877 176.698 175.800 0.035 0.000 1.090 3 F CA 3.488 61.507 58.000 0.032 0.000 1.307 3 F CB 0.433 39.453 39.000 0.034 0.000 1.019 3 F HN 0.725 9.200 8.300 0.292 0.000 0.489 4 S N -0.941 114.811 115.700 0.086 0.000 2.368 4 S HA -0.413 4.045 4.470 -0.021 0.000 0.225 4 S C 2.157 176.721 174.600 -0.060 0.000 1.030 4 S CA 4.203 62.407 58.200 0.008 0.000 0.999 4 S CB -0.263 62.979 63.200 0.071 0.000 0.844 4 S HN -0.110 8.303 8.310 0.190 0.011 0.459 5 E N 1.430 121.605 120.200 -0.042 0.000 2.051 5 E HA -0.324 4.003 4.350 -0.038 0.000 0.192 5 E C 2.255 178.791 176.600 -0.107 0.000 0.991 5 E CA 2.820 59.185 56.400 -0.058 0.000 0.799 5 E CB -0.017 29.655 29.700 -0.046 0.000 0.748 5 E HN -0.711 7.645 8.360 -0.006 0.000 0.449 6 C N -0.680 118.529 119.300 -0.152 0.000 2.440 6 C HA -0.275 4.091 4.460 -0.156 0.000 0.278 6 C C 1.627 176.540 174.990 -0.128 0.000 1.295 6 C CA 2.556 61.486 59.018 -0.147 0.000 1.738 6 C CB -1.525 26.134 27.740 -0.136 0.000 1.987 6 C HN 0.068 8.219 8.230 -0.133 0.000 0.492 7 A N -0.518 122.126 122.820 -0.293 0.000 1.883 7 A HA -0.411 3.758 4.320 -0.252 0.000 0.217 7 A C 1.090 178.619 177.584 -0.092 0.000 1.186 7 A CA 3.341 55.218 52.037 -0.268 0.000 0.624 7 A CB -0.872 17.880 19.000 -0.414 0.000 0.822 7 A HN 0.348 8.151 8.150 -0.402 0.106 0.444 8 A N -1.853 120.917 122.820 -0.083 0.000 1.972 8 A HA -0.305 4.015 4.320 0.001 0.000 0.219 8 A C 1.927 179.454 177.584 -0.096 0.000 1.169 8 A CA 2.722 54.733 52.037 -0.043 0.000 0.635 8 A CB -0.575 18.410 19.000 -0.025 0.000 0.810 8 A HN -0.474 7.539 8.150 -0.107 0.073 0.446 9 L N -1.903 119.250 121.223 -0.117 0.000 2.056 9 L HA -0.410 3.885 4.340 -0.075 0.000 0.207 9 L C 1.692 178.222 176.870 -0.568 0.000 1.078 9 L CA 2.964 57.724 54.840 -0.133 0.000 0.749 9 L CB -0.451 41.690 42.059 0.137 0.000 0.901 9 L HN -0.279 7.779 8.230 -0.094 0.115 0.433 10 Y N 0.418 120.108 120.300 -1.016 0.000 2.128 10 Y HA -0.488 2.465 4.550 -2.663 0.000 0.284 10 Y C 1.722 177.180 175.900 -0.736 0.000 1.154 10 Y CA 3.996 61.254 58.100 -1.404 0.000 1.149 10 Y CB -0.096 37.844 38.460 -0.866 0.000 0.976 10 Y HN -0.070 7.945 8.280 -0.442 0.000 0.505 11 I N -1.084 119.256 120.570 -0.383 0.000 2.163 11 I HA -0.656 3.286 4.170 -0.380 0.000 0.243 11 I C 2.456 178.344 176.117 -0.380 0.000 1.085 11 I CA 4.267 65.411 61.300 -0.259 0.000 1.347 11 I CB -0.337 37.722 38.000 0.100 0.000 1.044 11 I HN -0.059 8.061 8.210 -0.150 0.000 0.408 12 K N -0.420 119.810 120.400 -0.283 0.000 2.057 12 K HA -0.303 3.915 4.320 -0.170 0.000 0.207 12 K C 2.597 178.995 176.600 -0.335 0.000 1.049 12 K CA 3.284 59.434 56.287 -0.229 0.000 0.931 12 K CB -0.232 32.190 32.500 -0.129 0.000 0.714 12 K HN 0.177 8.176 8.250 -0.238 0.108 0.440 13 A N -4.547 117.999 122.820 -0.456 0.000 2.239 13 A HA -0.095 4.030 4.320 -0.326 0.000 0.209 13 A C 0.098 177.134 177.584 -0.914 0.000 1.171 13 A CA 1.390 53.117 52.037 -0.516 0.000 0.768 13 A CB -0.247 18.530 19.000 -0.372 0.000 0.790 13 A HN -0.154 7.691 8.150 -0.509 0.000 0.478 14 H N -4.884 113.640 119.070 -0.909 0.000 3.078 14 H HA 0.246 4.275 4.556 -0.878 0.000 0.263 14 H C 0.126 174.805 175.328 -1.082 0.000 1.177 14 H CA -0.427 54.898 56.048 -1.205 0.000 1.128 14 H CB 0.544 29.087 29.762 -2.031 0.000 1.623 14 H HN -0.521 7.076 8.280 -0.782 0.213 0.592 15 R N 0.577 120.759 120.500 -0.529 0.000 2.105 15 R HA -0.338 3.955 4.340 -0.078 0.000 0.239 15 R C 1.945 178.149 176.300 -0.159 0.000 1.135 15 R CA 3.035 59.003 56.100 -0.221 0.000 0.967 15 R CB -0.539 29.685 30.300 -0.126 0.000 0.861 15 R HN -0.498 7.354 8.270 -0.490 0.124 0.442 16 S N -1.883 113.687 115.700 -0.216 0.000 2.400 16 S HA -0.207 4.208 4.470 -0.091 0.000 0.232 16 S C 1.648 176.170 174.600 -0.129 0.000 1.025 16 S CA 3.130 61.242 58.200 -0.147 0.000 0.993 16 S CB -0.713 62.390 63.200 -0.162 0.000 0.808 16 S HN 0.385 8.521 8.310 -0.276 0.008 0.478 17 S N 0.851 116.413 115.700 -0.231 0.000 2.496 17 S HA -0.042 4.376 4.470 -0.086 0.000 0.224 17 S C -0.213 174.411 174.600 0.039 0.000 0.996 17 S CA 2.202 60.304 58.200 -0.164 0.000 0.927 17 S CB 0.187 63.208 63.200 -0.299 0.000 0.774 17 S HN -0.573 7.386 8.310 -0.374 0.126 0.524 18 W N 0.794 122.031 121.300 -0.105 0.000 2.616 18 W HA 0.237 4.825 4.660 -0.120 0.000 0.419 18 W C -1.180 175.310 176.519 -0.047 0.000 0.835 18 W CA -2.117 55.168 57.345 -0.099 0.000 2.483 18 W CB -1.067 28.319 29.460 -0.124 0.000 1.289 18 W HN -0.502 7.452 8.180 -0.043 0.200 0.755 19 K N -2.915 117.572 120.400 0.144 0.000 1.566 19 K HA -0.468 3.889 4.320 0.062 0.000 0.768 19 K C -1.358 175.286 176.600 0.074 0.000 2.034 19 K CA 0.861 57.204 56.287 0.093 0.000 1.183 19 K CB -1.687 30.875 32.500 0.103 0.000 2.199 19 K HN -0.731 7.513 8.250 0.103 0.068 0.382 20 N N 3.802 122.537 118.700 0.060 0.000 2.381 20 N HA -0.257 4.528 4.740 0.075 0.000 0.288 20 N C -0.438 175.122 175.510 0.082 0.000 1.346 20 N CA 1.478 54.568 53.050 0.067 0.000 0.970 20 N CB -0.353 38.160 38.487 0.043 0.000 1.351 20 N HN 0.124 8.529 8.380 0.041 0.000 0.488 21 T N 1.555 116.177 114.554 0.113 0.000 2.841 21 T HA 0.302 4.706 4.350 0.090 0.000 0.296 21 T C -0.056 174.706 174.700 0.103 0.000 1.166 21 T CA -1.652 60.524 62.100 0.126 0.000 1.007 21 T CB 2.476 71.483 68.868 0.230 0.000 1.253 21 T HN -0.350 7.968 8.240 0.131 0.000 0.511 22 K N 0.625 121.050 120.400 0.042 0.000 2.476 22 K HA 0.020 4.349 4.320 0.017 0.000 0.196 22 K C 1.372 177.931 176.600 -0.069 0.000 1.025 22 K CA 0.991 57.267 56.287 -0.018 0.000 1.138 22 K CB -0.187 32.278 32.500 -0.058 0.000 0.860 22 K HN 0.481 8.749 8.250 0.030 0.000 0.515 23 H N -0.865 118.162 119.070 -0.072 0.000 2.353 23 H HA -0.260 4.239 4.556 -0.094 0.000 0.300 23 H C 1.274 176.493 175.328 -0.181 0.000 1.090 23 H CA 4.088 60.041 56.048 -0.159 0.000 1.327 23 H CB 0.036 29.602 29.762 -0.327 0.000 1.383 23 H HN 0.176 8.454 8.280 0.148 0.090 0.508 24 A N -2.118 120.671 122.820 -0.051 0.000 1.933 24 A HA -0.340 3.853 4.320 -0.211 0.000 0.218 24 A C 1.644 179.293 177.584 0.108 0.000 1.175 24 A CA 3.248 55.301 52.037 0.027 0.000 0.628 24 A CB -0.741 18.404 19.000 0.242 0.000 0.814 24 A HN -0.231 7.946 8.150 0.045 0.000 0.444 25 D N -1.922 118.520 120.400 0.071 0.000 2.097 25 D HA -0.348 4.334 4.640 0.071 0.000 0.195 25 D C 1.901 178.234 176.300 0.054 0.000 0.989 25 D CA 3.318 57.352 54.000 0.057 0.000 0.827 25 D CB -0.059 40.754 40.800 0.022 0.000 0.966 25 D HN -0.005 8.295 8.370 0.052 0.102 0.456 26 Q N -0.207 119.606 119.800 0.022 0.000 2.096 26 Q HA -0.279 4.038 4.340 -0.038 0.000 0.204 26 Q C 2.779 178.782 176.000 0.005 0.000 0.982 26 Q CA 3.205 58.994 55.803 -0.024 0.000 0.850 26 Q CB -0.371 28.302 28.738 -0.108 0.000 0.901 26 Q HN 0.210 8.303 8.270 -0.003 0.175 0.422 27 W N -0.380 120.837 121.300 -0.138 0.000 2.354 27 W HA -0.311 4.292 4.660 -0.095 0.000 0.315 27 W C 2.412 178.918 176.519 -0.022 0.000 1.206 27 W CA 4.602 61.893 57.345 -0.091 0.000 1.290 27 W CB -0.409 28.994 29.460 -0.095 0.000 1.152 27 W HN 0.191 8.569 8.180 0.330 0.000 0.489 28 T N 1.159 115.856 114.554 0.238 0.000 2.708 28 T HA -0.562 3.881 4.350 0.155 0.000 0.266 28 T C 1.830 176.590 174.700 0.100 0.000 1.037 28 T CA 5.275 67.464 62.100 0.149 0.000 1.146 28 T CB -0.484 68.452 68.868 0.113 0.000 0.865 28 T HN -0.054 8.337 8.240 0.252 0.000 0.435 29 N N 0.781 119.526 118.700 0.076 0.000 2.084 29 N HA -0.254 4.519 4.740 0.054 0.000 0.190 29 N C 2.363 177.921 175.510 0.080 0.000 1.030 29 N CA 3.459 56.543 53.050 0.057 0.000 0.849 29 N CB -0.068 38.438 38.487 0.032 0.000 1.012 29 N HN 0.475 8.785 8.380 0.077 0.116 0.423 30 T N 3.554 118.145 114.554 0.061 0.000 2.708 30 T HA -0.335 4.146 4.350 0.219 0.000 0.266 30 T C 1.952 176.750 174.700 0.164 0.000 1.037 30 T CA 5.262 67.418 62.100 0.094 0.000 1.146 30 T CB -0.226 68.574 68.868 -0.114 0.000 0.865 30 T HN -0.172 8.082 8.240 0.024 0.000 0.435 31 I N 1.361 121.994 120.570 0.105 0.000 2.252 31 I HA -0.475 3.796 4.170 0.168 0.000 0.245 31 I C 1.889 178.110 176.117 0.175 0.000 1.102 31 I CA 3.918 65.314 61.300 0.159 0.000 1.385 31 I CB -0.411 37.688 38.000 0.164 0.000 1.064 31 I HN -0.405 7.850 8.210 0.074 0.000 0.414 32 K N -0.517 119.961 120.400 0.129 0.000 2.152 32 K HA -0.394 3.991 4.320 0.107 0.000 0.206 32 K C 2.464 179.109 176.600 0.075 0.000 1.048 32 K CA 3.716 60.062 56.287 0.098 0.000 0.933 32 K CB -0.166 32.375 32.500 0.068 0.000 0.721 32 K HN 0.219 8.537 8.250 0.115 0.000 0.447 33 T N 0.537 115.140 114.554 0.081 0.000 2.814 33 T HA -0.193 4.132 4.350 -0.042 0.000 0.254 33 T C 1.599 176.260 174.700 -0.066 0.000 1.037 33 T CA 3.939 66.030 62.100 -0.014 0.000 1.143 33 T CB 0.132 68.970 68.868 -0.050 0.000 0.866 33 T HN -0.412 7.781 8.240 0.125 0.123 0.431 34 Y N -1.137 119.151 120.300 -0.020 0.000 2.206 34 Y HA -0.143 4.382 4.550 -0.042 0.000 0.292 34 Y C 1.079 176.966 175.900 -0.021 0.000 1.123 34 Y CA 3.287 61.365 58.100 -0.036 0.000 1.142 34 Y CB 0.516 38.937 38.460 -0.065 0.000 1.006 34 Y HN 0.135 8.644 8.280 0.382 0.000 0.518 35 C N -4.409 114.997 119.300 0.177 0.000 2.735 35 C HA -0.031 4.458 4.460 0.049 0.000 0.271 35 C C 1.389 176.438 174.990 0.099 0.000 1.281 35 C CA -0.153 58.928 59.018 0.105 0.000 1.719 35 C CB 1.075 28.898 27.740 0.140 0.000 2.024 35 C HN -0.258 8.009 8.230 0.222 0.096 0.566 36 G N 1.879 110.746 108.800 0.111 0.000 2.545 36 G HA2 -0.182 3.858 3.960 0.133 0.000 0.217 36 G HA3 -0.182 4.080 3.960 0.075 -0.257 0.217 36 G C -1.569 173.363 174.900 0.054 0.000 1.218 36 G CA 2.826 47.983 45.100 0.093 0.000 0.787 36 G HN 0.044 8.359 8.290 0.117 0.046 0.571 37 P HA -0.080 4.347 4.420 0.011 0.000 0.231 37 P C -1.001 176.302 177.300 0.006 0.000 1.158 37 P CA 1.388 64.493 63.100 0.008 0.000 0.763 37 P CB -0.154 31.539 31.700 -0.012 0.000 0.805 38 V N -2.050 117.868 119.914 0.006 0.000 2.868 38 V HA -0.024 4.091 4.120 -0.008 0.000 0.227 38 V C 0.949 177.032 176.094 -0.017 0.000 1.136 38 V CA 1.669 63.963 62.300 -0.010 0.000 1.206 38 V CB 1.212 33.022 31.823 -0.021 0.000 0.997 38 V HN -0.611 7.395 8.190 0.016 0.193 0.505 39 I N -5.433 115.112 120.570 -0.041 0.000 4.018 39 I HA 0.429 4.569 4.170 -0.050 0.000 0.337 39 I C 1.825 177.964 176.117 0.037 0.000 1.327 39 I CA -0.260 60.994 61.300 -0.076 0.000 1.100 39 I CB 0.148 37.983 38.000 -0.274 0.000 1.025 39 I HN -0.074 8.112 8.210 -0.040 0.000 0.396 40 G N 3.060 111.925 108.800 0.107 0.000 2.545 40 G HA2 -0.189 3.980 3.960 0.349 0.000 0.217 40 G HA3 -0.189 3.991 3.960 0.149 -0.130 0.217 40 G C -1.251 173.742 174.900 0.155 0.000 1.218 40 G CA 3.090 48.308 45.100 0.196 0.000 0.787 40 G HN 0.242 8.514 8.290 0.067 0.058 0.571 41 P HA 0.021 4.485 4.420 0.073 0.000 0.249 41 P C -1.300 176.041 177.300 0.069 0.000 1.241 41 P CA -0.434 62.709 63.100 0.072 0.000 0.781 41 P CB -0.364 31.365 31.700 0.048 0.000 1.088 42 L N -0.644 120.625 121.223 0.077 0.000 2.421 42 L HA 0.088 4.458 4.340 0.049 0.000 0.263 42 L C 0.114 177.042 176.870 0.097 0.000 1.122 42 L CA -0.927 53.950 54.840 0.063 0.000 0.804 42 L CB 0.846 42.922 42.059 0.029 0.000 1.150 42 L HN -0.713 7.356 8.230 0.088 0.213 0.457 43 S N -0.968 114.780 115.700 0.080 0.000 2.549 43 S HA -0.132 4.613 4.470 0.100 -0.215 0.286 43 S C 1.146 175.828 174.600 0.136 0.000 1.314 43 S CA 0.186 58.444 58.200 0.098 0.000 1.062 43 S CB 0.591 63.837 63.200 0.076 0.000 0.865 43 S HN 0.107 8.452 8.310 0.058 0.000 0.498 44 V N 6.198 126.219 119.914 0.177 0.000 2.913 44 V HA -0.347 3.999 4.120 0.376 0.000 0.260 44 V C 0.414 176.621 176.094 0.189 0.000 1.098 44 V CA 2.399 64.853 62.300 0.256 0.000 1.121 44 V CB -0.054 31.902 31.823 0.222 0.000 0.714 44 V HN 0.159 8.436 8.190 0.145 0.000 0.487 45 Q N -1.085 118.798 119.800 0.140 0.000 2.250 45 Q HA -0.219 4.189 4.340 0.113 0.000 0.200 45 Q C 1.193 177.233 176.000 0.067 0.000 0.941 45 Q CA 2.878 58.744 55.803 0.105 0.000 0.872 45 Q CB 0.150 28.946 28.738 0.097 0.000 0.965 45 Q HN -0.695 7.610 8.270 0.133 0.045 0.480 46 D N -1.888 118.547 120.400 0.059 0.000 2.325 46 D HA -0.068 4.585 4.640 0.021 0.000 0.225 46 D C -0.323 175.981 176.300 0.007 0.000 1.096 46 D CA 0.622 54.639 54.000 0.029 0.000 0.844 46 D CB -0.115 40.702 40.800 0.028 0.000 0.925 46 D HN -0.746 7.555 8.370 0.075 0.114 0.513 47 V N 1.144 121.063 119.914 0.009 0.000 2.479 47 V HA -0.271 3.802 4.120 -0.079 0.000 0.281 47 V C -1.316 174.741 176.094 -0.063 0.000 1.031 47 V CA 1.038 63.306 62.300 -0.052 0.000 1.038 47 V CB 0.325 32.100 31.823 -0.080 0.000 0.981 47 V HN -0.826 7.316 8.190 0.049 0.078 0.478 48 D N 6.773 127.124 120.400 -0.083 0.000 2.374 48 D HA 0.268 4.857 4.640 -0.084 0.000 0.239 48 D C 0.802 177.028 176.300 -0.124 0.000 0.991 48 D CA -1.847 52.101 54.000 -0.087 0.000 0.960 48 D CB 3.284 44.047 40.800 -0.062 0.000 1.284 48 D HN 0.050 8.367 8.370 -0.089 0.000 0.512 49 T N 2.929 117.390 114.554 -0.154 0.000 2.788 49 T HA -0.423 3.742 4.350 -0.310 0.000 0.268 49 T C 1.465 176.093 174.700 -0.119 0.000 1.044 49 T CA 3.962 65.927 62.100 -0.225 0.000 1.139 49 T CB 0.050 68.749 68.868 -0.281 0.000 0.867 49 T HN 0.158 8.316 8.240 -0.137 0.000 0.454 50 K N 1.556 121.914 120.400 -0.071 0.000 2.032 50 K HA -0.285 4.035 4.320 0.001 0.000 0.209 50 K C 2.022 178.614 176.600 -0.014 0.000 1.048 50 K CA 3.678 59.951 56.287 -0.023 0.000 0.927 50 K CB -0.109 32.378 32.500 -0.021 0.000 0.712 50 K HN 0.151 8.759 8.250 -0.078 -0.406 0.441 51 L N -2.823 118.375 121.223 -0.042 0.000 2.046 51 L HA -0.301 4.022 4.340 -0.030 0.000 0.208 51 L C 2.548 179.392 176.870 -0.042 0.000 1.077 51 L CA 2.697 57.509 54.840 -0.048 0.000 0.747 51 L CB -0.155 41.856 42.059 -0.080 0.000 0.896 51 L HN -0.413 7.697 8.230 -0.059 0.085 0.432 52 I N -1.463 119.077 120.570 -0.050 0.000 2.252 52 I HA -0.579 3.563 4.170 -0.047 0.000 0.245 52 I C 1.902 178.088 176.117 0.116 0.000 1.102 52 I CA 3.976 65.274 61.300 -0.003 0.000 1.385 52 I CB -0.167 37.822 38.000 -0.018 0.000 1.064 52 I HN -0.604 7.559 8.210 -0.078 0.000 0.414 53 M N -0.897 118.799 119.600 0.159 0.000 2.213 53 M HA -0.461 4.229 4.480 0.351 0.000 0.263 53 M C 2.169 178.559 176.300 0.149 0.000 1.062 53 M CA 4.254 59.698 55.300 0.239 0.000 1.105 53 M CB -0.332 32.414 32.600 0.244 0.000 1.385 53 M HN 0.051 8.395 8.290 0.090 0.000 0.417 54 K N -0.543 119.908 120.400 0.085 0.000 2.097 54 K HA -0.304 4.056 4.320 0.067 0.000 0.206 54 K C 1.467 178.097 176.600 0.051 0.000 1.049 54 K CA 3.038 59.360 56.287 0.058 0.000 0.933 54 K CB -0.258 32.259 32.500 0.027 0.000 0.717 54 K HN -0.327 7.949 8.250 0.064 0.013 0.442 55 V N -1.540 118.397 119.914 0.039 0.000 2.346 55 V HA -0.322 3.811 4.120 0.022 0.000 0.244 55 V C 1.311 177.415 176.094 0.017 0.000 1.037 55 V CA 3.592 65.906 62.300 0.023 0.000 1.029 55 V CB 0.236 32.062 31.823 0.004 0.000 0.663 55 V HN -0.851 7.248 8.190 0.038 0.114 0.454 56 L N -1.491 119.742 121.223 0.017 0.000 2.093 56 L HA -0.449 3.758 4.340 -0.222 0.000 0.208 56 L C 1.749 178.605 176.870 -0.024 0.000 1.085 56 L CA 2.983 57.763 54.840 -0.099 0.000 0.755 56 L CB -0.644 41.381 42.059 -0.057 0.000 0.904 56 L HN -0.074 8.194 8.230 0.063 0.000 0.435 57 D N -0.442 120.081 120.400 0.205 0.000 2.092 57 D HA -0.175 4.907 4.640 0.735 0.000 0.193 57 D C -0.625 175.815 176.300 0.233 0.000 0.994 57 D CA 5.508 59.718 54.000 0.350 0.000 0.828 57 D CB -1.492 39.434 40.800 0.210 0.000 0.963 57 D HN -0.383 8.089 8.370 0.170 0.000 0.450 58 P HA -0.209 4.257 4.420 0.077 0.000 0.216 58 P C 1.505 178.837 177.300 0.053 0.000 1.150 58 P CA 2.314 65.458 63.100 0.072 0.000 0.843 58 P CB -0.299 31.424 31.700 0.039 0.000 0.787 59 I N -3.554 117.010 120.570 -0.011 0.000 2.394 59 I HA -0.381 3.783 4.170 -0.010 0.000 0.251 59 I C 1.893 177.944 176.117 -0.110 0.000 1.136 59 I CA 3.138 64.384 61.300 -0.089 0.000 1.425 59 I CB -0.444 37.430 38.000 -0.211 0.000 1.079 59 I HN -1.004 7.068 8.210 -0.024 0.124 0.425 60 W N -1.827 119.460 121.300 -0.022 0.000 2.350 60 W HA -0.340 4.290 4.660 -0.049 0.000 0.289 60 W C 1.768 178.272 176.519 -0.026 0.000 1.215 60 W CA 2.809 60.131 57.345 -0.038 0.000 1.236 60 W CB -0.240 29.191 29.460 -0.047 0.000 1.130 60 W HN 0.009 8.077 8.180 -0.003 0.111 0.541 61 E N -2.061 118.257 120.200 0.196 0.000 2.072 61 E HA -0.234 4.184 4.350 0.114 0.000 0.191 61 E C 1.312 177.955 176.600 0.071 0.000 0.985 61 E CA 2.460 58.928 56.400 0.113 0.000 0.801 61 E CB -0.559 29.190 29.700 0.081 0.000 0.750 61 E HN -0.435 8.019 8.360 0.190 0.020 0.452 62 Q N -2.878 116.952 119.800 0.050 0.000 2.178 62 Q HA 0.015 4.371 4.340 0.027 0.000 0.195 62 Q C 0.945 176.955 176.000 0.016 0.000 0.960 62 Q CA 0.916 56.736 55.803 0.028 0.000 0.843 62 Q CB 1.267 30.019 28.738 0.022 0.000 0.927 62 Q HN -0.700 7.601 8.270 0.050 0.000 0.487 63 K N -1.050 119.345 120.400 -0.008 0.000 2.753 63 K HA 0.543 4.846 4.320 -0.029 0.000 0.185 63 K C -2.114 174.409 176.600 -0.128 0.000 1.071 63 K CA -2.977 53.280 56.287 -0.051 0.000 0.999 63 K CB 0.046 32.516 32.500 -0.051 0.000 1.244 63 K HN 0.208 8.345 8.250 -0.015 0.105 0.594 64 P HA -0.181 4.155 4.420 -0.141 0.000 0.219 64 P C 1.155 178.375 177.300 -0.133 0.000 1.150 64 P CA 2.345 65.445 63.100 -0.001 0.000 0.814 64 P CB 0.362 32.224 31.700 0.271 0.000 0.787 65 E N -1.178 118.969 120.200 -0.089 0.000 2.077 65 E HA -0.339 3.972 4.350 -0.064 0.000 0.193 65 E C 1.667 178.142 176.600 -0.208 0.000 0.989 65 E CA 3.753 60.089 56.400 -0.107 0.000 0.800 65 E CB -1.109 28.548 29.700 -0.073 0.000 0.746 65 E HN 0.434 8.746 8.360 -0.053 0.016 0.452 66 T N 1.121 115.522 114.554 -0.255 0.000 2.821 66 T HA -0.255 3.902 4.350 -0.322 0.000 0.267 66 T C 1.623 176.038 174.700 -0.474 0.000 1.046 66 T CA 4.119 66.008 62.100 -0.351 0.000 1.139 66 T CB -0.616 68.040 68.868 -0.353 0.000 0.871 66 T HN -0.239 7.795 8.240 -0.209 0.081 0.454 67 A N 2.187 124.660 122.820 -0.578 0.000 1.902 67 A HA -0.454 3.462 4.320 -0.674 0.000 0.217 67 A C 1.757 178.927 177.584 -0.689 0.000 1.181 67 A CA 3.303 54.853 52.037 -0.811 0.000 0.623 67 A CB -1.010 17.095 19.000 -1.492 0.000 0.818 67 A HN 0.214 8.048 8.150 -0.527 0.000 0.443 68 S N -0.942 114.429 115.700 -0.549 0.000 2.356 68 S HA -0.302 4.014 4.470 -0.256 0.000 0.223 68 S C 2.372 176.831 174.600 -0.235 0.000 1.032 68 S CA 4.188 62.224 58.200 -0.274 0.000 1.005 68 S CB -0.328 62.828 63.200 -0.074 0.000 0.867 68 S HN -0.344 7.641 8.310 -0.542 0.000 0.449 69 R N 0.776 121.121 120.500 -0.257 0.000 2.075 69 R HA -0.210 4.016 4.340 -0.191 0.000 0.232 69 R C 2.466 178.580 176.300 -0.311 0.000 1.126 69 R CA 2.154 58.103 56.100 -0.252 0.000 0.963 69 R CB -0.295 29.847 30.300 -0.263 0.000 0.858 69 R HN -0.293 7.810 8.270 -0.279 0.000 0.435 70 L N 0.432 121.436 121.223 -0.364 0.000 2.093 70 L HA -0.219 3.888 4.340 -0.388 0.000 0.208 70 L C 1.477 178.205 176.870 -0.237 0.000 1.085 70 L CA 2.583 57.211 54.840 -0.353 0.000 0.755 70 L CB -0.324 41.486 42.059 -0.414 0.000 0.904 70 L HN 0.540 8.420 8.230 -0.399 0.111 0.435 71 R N -0.816 119.548 120.500 -0.226 0.000 2.091 71 R HA -0.405 3.904 4.340 -0.053 0.000 0.238 71 R C 2.429 178.690 176.300 -0.064 0.000 1.136 71 R CA 3.114 59.138 56.100 -0.126 0.000 0.959 71 R CB -0.640 29.529 30.300 -0.219 0.000 0.856 71 R HN 0.026 8.118 8.270 -0.296 0.000 0.437 72 G N -2.654 106.087 108.800 -0.099 0.000 2.422 72 G HA2 -0.278 3.692 3.960 0.017 0.000 0.218 72 G HA3 -0.278 3.655 3.960 -0.045 0.000 0.218 72 G C 1.398 176.280 174.900 -0.029 0.000 1.146 72 G CA 1.668 46.746 45.100 -0.037 0.000 0.769 72 G HN -0.394 7.800 8.290 -0.151 0.006 0.547 73 R N 1.489 121.898 120.500 -0.151 0.000 2.081 73 R HA -0.313 3.977 4.340 -0.083 0.000 0.235 73 R C 2.388 178.693 176.300 0.008 0.000 1.131 73 R CA 3.457 59.446 56.100 -0.184 0.000 0.960 73 R CB -0.077 29.892 30.300 -0.552 0.000 0.856 73 R HN -0.742 7.308 8.270 -0.221 0.087 0.436 74 I N -0.046 120.543 120.570 0.032 0.000 2.226 74 I HA -0.547 3.774 4.170 0.252 0.000 0.245 74 I C 1.913 178.108 176.117 0.128 0.000 1.100 74 I CA 4.137 65.527 61.300 0.150 0.000 1.374 74 I CB -0.536 37.549 38.000 0.141 0.000 1.057 74 I HN 0.223 8.417 8.210 -0.027 0.000 0.413 75 E N 0.020 120.279 120.200 0.098 0.000 2.058 75 E HA -0.363 4.058 4.350 0.118 0.000 0.194 75 E C 2.868 179.525 176.600 0.096 0.000 0.997 75 E CA 3.176 59.642 56.400 0.109 0.000 0.801 75 E CB -0.547 29.224 29.700 0.117 0.000 0.746 75 E HN -0.299 8.108 8.360 0.077 0.000 0.450 76 S N 0.252 115.991 115.700 0.067 0.000 2.368 76 S HA -0.274 4.262 4.470 0.110 0.000 0.225 76 S C 2.518 177.006 174.600 -0.187 0.000 1.030 76 S CA 3.965 62.175 58.200 0.017 0.000 0.999 76 S CB 0.002 63.251 63.200 0.082 0.000 0.844 76 S HN -0.432 7.924 8.310 0.077 0.000 0.459 77 V N 2.465 122.194 119.914 -0.307 0.000 2.307 77 V HA -0.471 3.173 4.120 -0.793 0.000 0.245 77 V C 1.575 177.733 176.094 0.107 0.000 1.045 77 V CA 4.429 66.524 62.300 -0.341 0.000 1.024 77 V CB -0.125 31.541 31.823 -0.262 0.000 0.651 77 V HN -0.166 7.931 8.190 -0.156 0.000 0.449 78 L N -1.201 120.115 121.223 0.155 0.000 2.141 78 L HA -0.410 4.080 4.340 0.250 0.000 0.209 78 L C 1.900 178.890 176.870 0.200 0.000 1.094 78 L CA 3.226 58.194 54.840 0.212 0.000 0.763 78 L CB -0.791 41.383 42.059 0.191 0.000 0.908 78 L HN 0.204 8.511 8.230 0.128 0.000 0.437 79 D N -0.262 120.250 120.400 0.187 0.000 2.097 79 D HA -0.313 4.412 4.640 0.142 0.000 0.195 79 D C 1.726 178.172 176.300 0.244 0.000 0.989 79 D CA 4.212 58.323 54.000 0.186 0.000 0.827 79 D CB 0.232 41.141 40.800 0.180 0.000 0.966 79 D HN -0.068 8.387 8.370 0.160 0.011 0.456 80 W N 1.133 122.518 121.300 0.142 0.000 2.358 80 W HA -0.415 4.366 4.660 0.202 0.000 0.303 80 W C 1.289 177.928 176.519 0.200 0.000 1.208 80 W CA 4.054 61.528 57.345 0.215 0.000 1.274 80 W CB 0.079 29.777 29.460 0.396 0.000 1.138 80 W HN -0.429 8.014 8.180 0.437 0.000 0.515 81 A N -1.528 121.525 122.820 0.388 0.000 1.933 81 A HA -0.390 4.067 4.320 0.230 0.000 0.218 81 A C 2.019 179.656 177.584 0.089 0.000 1.175 81 A CA 3.080 55.276 52.037 0.264 0.000 0.628 81 A CB -0.845 18.364 19.000 0.347 0.000 0.814 81 A HN 0.464 8.856 8.150 0.518 0.068 0.444 82 T N 1.164 115.763 114.554 0.075 0.000 2.777 82 T HA -0.327 4.036 4.350 0.022 0.000 0.266 82 T C 1.807 176.468 174.700 -0.066 0.000 1.040 82 T CA 5.230 67.341 62.100 0.018 0.000 1.141 82 T CB -0.157 68.738 68.868 0.045 0.000 0.868 82 T HN -0.330 7.892 8.240 0.132 0.097 0.444 83 V N 0.799 120.656 119.914 -0.096 0.000 2.358 83 V HA -0.460 3.598 4.120 -0.102 0.000 0.246 83 V C 1.797 177.728 176.094 -0.272 0.000 1.047 83 V CA 3.174 65.383 62.300 -0.153 0.000 1.035 83 V CB -0.138 31.607 31.823 -0.130 0.000 0.658 83 V HN -0.461 7.624 8.190 -0.049 0.075 0.452 84 R N -2.627 117.608 120.500 -0.441 0.000 2.148 84 R HA -0.085 3.966 4.340 -0.483 0.000 0.227 84 R C 0.944 176.921 176.300 -0.539 0.000 1.103 84 R CA 0.077 55.845 56.100 -0.552 0.000 0.983 84 R CB 0.054 29.874 30.300 -0.800 0.000 0.874 84 R HN 0.145 8.126 8.270 -0.482 0.000 0.451 85 G N -2.697 105.860 108.800 -0.405 0.000 2.600 85 G HA2 -0.226 3.795 3.960 -0.214 0.000 0.251 85 G HA3 -0.226 3.504 3.960 -0.383 0.000 0.251 85 G C -0.402 174.204 174.900 -0.489 0.000 1.142 85 G CA 0.103 44.981 45.100 -0.370 0.000 0.994 85 G HN -0.373 7.612 8.290 -0.279 0.137 0.511 86 Y N -1.785 118.479 120.300 -0.060 0.000 2.588 86 Y HA 0.225 4.771 4.550 -0.007 0.000 0.247 86 Y C -1.347 174.566 175.900 0.021 0.000 1.157 86 Y CA -1.464 56.631 58.100 -0.008 0.000 1.215 86 Y CB 1.219 39.691 38.460 0.020 0.000 1.245 86 Y HN -0.007 8.262 8.280 -0.018 0.000 0.534 87 R N -6.548 114.018 120.500 0.110 0.000 2.517 87 R HA 0.033 4.425 4.340 0.086 0.000 0.076 87 R C -1.434 174.890 176.300 0.040 0.000 0.836 87 R CA -0.171 55.982 56.100 0.088 0.000 2.702 87 R CB 0.993 31.363 30.300 0.117 0.000 1.407 87 R HN -0.257 8.038 8.270 0.042 0.000 0.512 88 E N -1.098 119.115 120.200 0.021 0.000 9.227 88 E HA -0.303 4.041 4.350 -0.009 0.000 0.395 88 E C 0.335 176.943 176.600 0.012 0.000 1.429 88 E CA 1.382 57.782 56.400 0.001 0.000 2.482 88 E CB 0.006 29.698 29.700 -0.014 0.000 1.056 88 E HN -0.277 8.097 8.360 0.022 0.000 0.417 89 G N -0.104 108.699 108.800 0.005 0.000 2.527 89 G HA2 -0.380 3.582 3.960 0.004 0.000 0.262 89 G HA3 -0.380 3.584 3.960 0.007 0.000 0.262 89 G C -1.600 173.309 174.900 0.014 0.000 1.153 89 G CA 0.413 45.517 45.100 0.007 0.000 0.954 89 G HN 0.195 8.483 8.290 -0.002 0.000 0.552 90 D N 1.894 122.302 120.400 0.014 0.000 2.732 90 D HA 0.193 4.852 4.640 0.031 0.000 0.292 90 D C -1.867 174.443 176.300 0.017 0.000 1.135 90 D CA -1.602 52.410 54.000 0.020 0.000 1.071 90 D CB 2.444 43.254 40.800 0.015 0.000 1.457 90 D HN -0.006 8.369 8.370 0.008 0.000 0.547 91 N N -0.648 118.063 118.700 0.017 0.000 2.443 91 N HA 0.397 5.147 4.740 0.018 0.000 0.295 91 N C -0.364 175.107 175.510 -0.064 0.000 1.076 91 N CA -1.659 51.395 53.050 0.006 0.000 0.919 91 N CB 0.310 38.823 38.487 0.044 0.000 1.176 91 N HN 0.326 8.721 8.380 0.025 0.000 0.487 92 P HA 0.008 4.277 4.420 -0.251 0.000 0.236 92 P C -1.115 175.927 177.300 -0.430 0.000 1.177 92 P CA 1.061 64.017 63.100 -0.241 0.000 0.773 92 P CB 0.691 32.272 31.700 -0.198 0.000 0.878 93 A N -2.743 119.933 122.820 -0.240 0.000 2.345 93 A HA 0.182 4.190 4.320 -0.521 0.000 0.225 93 A C 1.037 178.677 177.584 0.092 0.000 1.243 93 A CA -0.265 51.681 52.037 -0.152 0.000 0.875 93 A CB -0.240 18.797 19.000 0.063 0.000 0.929 93 A HN 0.167 8.194 8.150 -0.111 0.057 0.502 94 R N 0.682 121.185 120.500 0.004 0.000 2.062 94 R HA -0.218 4.228 4.340 0.176 0.000 0.231 94 R C -0.592 175.901 176.300 0.322 0.000 1.136 94 R CA 1.858 58.041 56.100 0.138 0.000 0.948 94 R CB 0.513 30.856 30.300 0.073 0.000 0.845 94 R HN -0.759 7.263 8.270 -0.111 0.181 0.430 95 W N -4.849 116.503 121.300 0.086 0.000 3.079 95 W HA -0.213 4.508 4.660 0.103 0.000 0.455 95 W C -0.579 176.031 176.519 0.151 0.000 1.856 95 W CA 0.417 57.842 57.345 0.134 0.000 0.459 95 W CB -0.677 28.904 29.460 0.201 0.000 2.859 95 W HN 0.167 8.286 8.180 -0.101 0.000 0.417 96 R N 2.375 123.063 120.500 0.314 0.000 2.320 96 R HA 0.018 4.475 4.340 0.196 0.000 0.211 96 R C -0.546 175.872 176.300 0.198 0.000 0.931 96 R CA 0.307 56.533 56.100 0.210 0.000 1.071 96 R CB 0.536 30.916 30.300 0.133 0.000 1.025 96 R HN 0.031 8.468 8.270 0.279 0.000 0.495 97 G N 0.567 109.499 108.800 0.220 0.000 2.733 97 G HA2 -0.137 3.630 3.960 -0.322 0.000 0.223 97 G HA3 -0.137 3.849 3.960 0.043 0.000 0.223 97 G C -2.197 172.651 174.900 -0.087 0.000 3.546 97 G CA -0.358 44.716 45.100 -0.044 0.000 0.654 97 G HN -0.267 8.170 8.290 0.407 0.097 0.432 98 Y N 1.395 121.532 120.300 -0.271 0.000 2.354 98 Y HA 0.163 4.589 4.550 -0.207 0.000 0.322 98 Y C -0.244 175.464 175.900 -0.320 0.000 1.253 98 Y CA -2.734 55.160 58.100 -0.344 0.000 1.272 98 Y CB 0.961 39.008 38.460 -0.688 0.000 1.255 98 Y HN -0.327 7.631 8.280 -0.536 0.000 0.500 99 L N -5.022 116.132 121.223 -0.116 0.000 4.367 99 L HA -0.409 3.880 4.340 -0.085 0.000 0.424 99 L C -0.853 176.025 176.870 0.013 0.000 1.152 99 L CA 0.236 55.029 54.840 -0.079 0.000 0.974 99 L CB -1.398 40.626 42.059 -0.058 0.000 2.012 99 L HN 0.352 8.531 8.230 -0.085 0.000 0.922 100 E N -1.086 119.113 120.200 -0.001 0.000 2.408 100 E HA -0.115 4.340 4.350 0.175 0.000 0.259 100 E C 1.093 177.826 176.600 0.222 0.000 1.110 100 E CA 0.373 56.845 56.400 0.120 0.000 0.929 100 E CB 0.548 30.316 29.700 0.113 0.000 0.971 100 E HN -0.671 7.602 8.360 -0.046 0.059 0.438 101 H N 4.873 123.995 119.070 0.087 0.000 4.829 101 H HA -0.348 4.238 4.556 0.051 0.000 0.080 101 H C -0.558 174.831 175.328 0.101 0.000 0.582 101 H CA 2.164 58.257 56.048 0.075 0.000 1.075 101 H CB -0.955 28.848 29.762 0.068 0.000 0.466 101 H HN 0.638 9.048 8.280 0.217 0.000 0.746 102 H N -1.779 117.277 119.070 -0.023 0.000 2.399 102 H HA -0.093 4.348 4.556 -0.191 0.000 0.300 102 H C 0.004 175.353 175.328 0.035 0.000 1.048 102 H CA 1.461 57.466 56.048 -0.071 0.000 1.370 102 H CB 2.161 31.902 29.762 -0.035 0.000 1.428 102 H HN -0.149 8.155 8.280 0.250 0.126 0.534 103 H N -4.135 114.917 119.070 -0.029 0.000 2.587 103 H HA 0.002 4.487 4.556 -0.118 0.000 0.133 103 H C -0.193 175.183 175.328 0.080 0.000 1.140 103 H CA 1.007 57.025 56.048 -0.050 0.000 1.119 103 H CB 2.287 32.020 29.762 -0.047 0.000 0.844 103 H HN -0.046 8.355 8.280 0.201 0.000 0.265 104 H N -1.860 117.220 119.070 0.017 0.000 1.453 104 H HA -0.540 4.055 4.556 -0.140 -0.124 0.090 104 H C -0.384 174.898 175.328 -0.076 0.000 0.605 104 H CA 2.323 58.315 56.048 -0.093 0.000 1.901 104 H CB -0.884 28.806 29.762 -0.121 0.000 2.257 104 H HN -0.088 8.293 8.280 0.262 0.056 0.961 105 H N -2.301 116.680 119.070 -0.148 0.000 4.839 105 H HA 0.020 4.367 4.556 -0.348 0.000 0.092 105 H C -2.109 173.115 175.328 -0.174 0.000 1.317 105 H CA 0.056 55.982 56.048 -0.204 0.000 0.599 105 H CB 1.326 31.081 29.762 -0.012 0.000 1.412 105 H HN 0.121 8.337 8.280 -0.107 0.000 0.116 106 H N 0.000 118.715 119.070 -0.592 0.000 2.539 106 H HA 0.000 4.269 4.556 -0.478 0.000 0.296 106 H CA 0.000 55.720 56.048 -0.547 0.000 1.023 106 H CB 0.000 29.416 29.762 -0.577 0.000 1.292 106 H HN 0.000 8.136 8.280 -0.240 0.000 0.496