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 2kf3_1_A DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDA DATA SEQUENCE YQTFTKIR 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 3 V HA 0.000 4.031 4.120 -0.149 0.000 0.244 3 V C 0.000 176.019 176.094 -0.124 0.000 1.182 3 V CA 0.000 62.222 62.300 -0.130 0.000 1.235 3 V CB 0.000 31.774 31.823 -0.082 0.000 1.184 4 I N 5.667 126.158 120.570 -0.132 0.000 2.961 4 I HA 0.087 4.211 4.170 -0.077 0.000 0.303 4 I C -2.596 173.500 176.117 -0.034 0.000 1.505 4 I CA -0.401 60.845 61.300 -0.089 0.000 0.964 4 I CB 2.569 40.507 38.000 -0.103 0.000 1.348 4 I HN 0.522 8.979 8.210 -0.148 -0.335 0.508 5 N N -1.750 116.945 118.700 -0.008 0.000 2.471 5 N HA 0.189 5.048 4.740 0.198 0.000 0.270 5 N C -1.550 174.000 175.510 0.068 0.000 1.490 5 N CA -0.414 52.682 53.050 0.077 0.000 0.850 5 N CB 0.590 39.097 38.487 0.033 0.000 1.411 5 N HN -0.030 8.326 8.380 -0.040 0.000 0.488 6 T N -4.330 110.200 114.554 -0.040 0.000 2.943 6 T HA 0.445 4.734 4.350 -0.101 0.000 0.284 6 T C 1.025 175.598 174.700 -0.212 0.000 1.015 6 T CA -2.602 59.370 62.100 -0.213 0.000 1.042 6 T CB 3.291 71.897 68.868 -0.437 0.000 1.055 6 T HN -0.525 7.681 8.240 -0.057 0.000 0.500 7 F N 1.217 121.174 119.950 0.013 0.000 2.026 7 F HA -0.392 4.125 4.527 -0.017 0.000 0.296 7 F C 1.369 177.153 175.800 -0.027 0.000 1.133 7 F CA 3.361 61.357 58.000 -0.007 0.000 1.188 7 F CB -1.969 37.034 39.000 0.004 0.000 0.968 7 F HN 0.431 8.425 8.300 -0.510 0.000 0.476 8 D N 0.330 120.585 120.400 -0.243 0.000 2.123 8 D HA -0.314 4.345 4.640 0.033 0.000 0.196 8 D C 2.651 178.876 176.300 -0.125 0.000 0.992 8 D CA 4.478 58.419 54.000 -0.100 0.000 0.833 8 D CB -0.959 39.760 40.800 -0.136 0.000 0.954 8 D HN 0.108 7.853 8.370 -1.043 0.000 0.455 9 G N -0.393 108.287 108.800 -0.201 0.000 2.440 9 G HA2 -0.274 3.655 3.960 -0.051 0.000 0.218 9 G HA3 -0.274 3.615 3.960 -0.119 0.000 0.218 9 G C 1.379 176.258 174.900 -0.035 0.000 1.154 9 G CA 2.171 47.213 45.100 -0.097 0.000 0.767 9 G HN -0.302 7.765 8.290 -0.361 0.006 0.552 10 V N 3.112 122.980 119.914 -0.077 0.000 2.358 10 V HA -0.565 3.502 4.120 -0.089 0.000 0.246 10 V C 1.690 177.722 176.094 -0.102 0.000 1.047 10 V CA 4.505 66.736 62.300 -0.115 0.000 1.035 10 V CB -0.093 31.585 31.823 -0.241 0.000 0.658 10 V HN 0.162 8.109 8.190 -0.101 0.182 0.452 11 A N 0.239 122.996 122.820 -0.106 0.000 1.845 11 A HA -0.437 3.749 4.320 -0.222 0.000 0.215 11 A C 1.717 179.235 177.584 -0.111 0.000 1.195 11 A CA 3.752 55.700 52.037 -0.148 0.000 0.616 11 A CB -1.189 17.741 19.000 -0.117 0.000 0.832 11 A HN 0.429 8.462 8.150 -0.079 0.069 0.443 12 D N 0.113 120.488 120.400 -0.042 0.000 2.126 12 D HA -0.346 4.275 4.640 -0.031 0.000 0.190 12 D C 2.211 178.557 176.300 0.076 0.000 1.001 12 D CA 4.672 58.675 54.000 0.005 0.000 0.841 12 D CB -0.179 40.643 40.800 0.037 0.000 0.949 12 D HN 0.501 8.733 8.370 -0.040 0.114 0.446 13 Y N 0.413 120.723 120.300 0.017 0.000 2.128 13 Y HA -0.372 4.347 4.550 0.282 0.000 0.284 13 Y C 1.848 177.827 175.900 0.132 0.000 1.154 13 Y CA 3.802 61.980 58.100 0.130 0.000 1.149 13 Y CB 0.328 38.814 38.460 0.044 0.000 0.976 13 Y HN -0.345 8.067 8.280 0.220 0.000 0.505 14 L N -0.283 121.029 121.223 0.149 0.000 2.072 14 L HA -0.229 4.449 4.340 0.086 -0.287 0.205 14 L C 2.172 178.970 176.870 -0.120 0.000 1.079 14 L CA 2.534 57.373 54.840 -0.002 0.000 0.752 14 L CB 0.395 42.358 42.059 -0.160 0.000 0.906 14 L HN 0.636 8.818 8.230 0.119 0.119 0.436 15 Q N -3.116 116.566 119.800 -0.198 0.000 2.364 15 Q HA -0.327 3.823 4.340 -0.317 0.000 0.209 15 Q C 1.956 177.968 176.000 0.020 0.000 0.977 15 Q CA 2.792 58.464 55.803 -0.219 0.000 0.885 15 Q CB 0.102 28.594 28.738 -0.410 0.000 0.941 15 Q HN 0.910 8.929 8.270 -0.188 0.138 0.464 16 T N -0.466 114.047 114.554 -0.068 0.000 3.021 16 T HA 0.009 4.283 4.350 -0.126 0.000 0.245 16 T C 0.989 175.458 174.700 -0.384 0.000 1.028 16 T CA 3.174 65.129 62.100 -0.241 0.000 1.139 16 T CB 0.850 69.465 68.868 -0.421 0.000 0.884 16 T HN -0.484 7.572 8.240 -0.064 0.146 0.457 17 Y N -1.784 118.475 120.300 -0.070 0.000 2.555 17 Y HA 0.097 4.651 4.550 0.007 0.000 0.259 17 Y C -0.286 175.685 175.900 0.118 0.000 1.179 17 Y CA -0.441 57.632 58.100 -0.046 0.000 1.230 17 Y CB 0.343 38.629 38.460 -0.290 0.000 1.146 17 Y HN -0.045 8.231 8.280 -0.008 0.000 0.526 18 H N -3.882 115.243 119.070 0.091 0.000 2.845 18 H HA -0.410 4.269 4.556 0.118 -0.053 0.296 18 H C -1.316 174.074 175.328 0.103 0.000 1.116 18 H CA 1.504 57.616 56.048 0.106 0.000 1.162 18 H CB -2.179 27.641 29.762 0.098 0.000 1.338 18 H HN 0.125 8.422 8.280 0.132 0.062 0.370 19 K N -5.299 115.210 120.400 0.182 0.000 2.508 19 K HA 0.178 4.583 4.320 0.143 0.000 0.260 19 K C -2.202 174.514 176.600 0.195 0.000 0.949 19 K CA -2.036 54.355 56.287 0.173 0.000 0.834 19 K CB 3.426 36.041 32.500 0.192 0.000 1.365 19 K HN -0.878 7.428 8.250 0.175 0.050 0.437 20 L N 1.355 122.647 121.223 0.114 0.000 2.417 20 L HA 0.158 4.446 4.340 -0.087 0.000 0.268 20 L C -1.095 175.846 176.870 0.119 0.000 1.158 20 L CA -1.260 53.585 54.840 0.007 0.000 0.819 20 L CB -0.363 41.622 42.059 -0.123 0.000 1.112 20 L HN 0.238 8.528 8.230 0.100 0.000 0.458 21 P HA -0.118 3.046 4.420 -2.094 0.000 0.269 21 P C -0.777 176.388 177.300 -0.226 0.000 1.185 21 P CA 0.076 62.788 63.100 -0.647 0.000 0.769 21 P CB 0.691 32.211 31.700 -0.299 0.000 0.809 22 D N -0.938 119.272 120.400 -0.316 0.000 2.906 22 D HA -0.277 4.358 4.640 -0.007 0.000 0.237 22 D C -0.847 175.402 176.300 -0.086 0.000 1.201 22 D CA 1.079 55.026 54.000 -0.089 0.000 0.998 22 D CB -2.197 38.562 40.800 -0.069 0.000 1.183 22 D HN 0.352 8.342 8.370 -0.633 0.000 0.436 23 N N -5.401 113.258 118.700 -0.069 0.000 2.278 23 N HA 0.004 4.681 4.740 -0.105 0.000 0.239 23 N C -2.156 173.203 175.510 -0.252 0.000 1.411 23 N CA 0.264 53.229 53.050 -0.143 0.000 0.908 23 N CB 1.113 39.483 38.487 -0.195 0.000 1.307 23 N HN 0.571 8.834 8.380 0.001 0.118 0.522 24 Y N 1.676 121.933 120.300 -0.071 0.000 2.345 24 Y HA 0.514 5.187 4.550 -0.065 -0.162 0.331 24 Y C -0.440 175.432 175.900 -0.047 0.000 0.959 24 Y CA -0.311 57.753 58.100 -0.059 0.000 1.204 24 Y CB 1.215 39.640 38.460 -0.058 0.000 1.135 24 Y HN -0.819 7.529 8.280 0.113 0.000 0.477 25 I N -0.678 119.908 120.570 0.027 0.000 2.530 25 I HA 0.562 4.750 4.170 0.031 0.000 0.297 25 I C -0.689 175.411 176.117 -0.029 0.000 1.011 25 I CA -1.917 59.378 61.300 -0.009 0.000 1.107 25 I CB 3.431 41.389 38.000 -0.070 0.000 1.285 25 I HN 0.878 9.047 8.210 -0.069 0.000 0.436 26 T N 1.474 116.019 114.554 -0.016 0.000 2.766 26 T HA 0.106 4.581 4.350 0.005 -0.122 0.295 26 T C 1.035 175.652 174.700 -0.139 0.000 1.024 26 T CA -0.349 61.732 62.100 -0.032 0.000 1.018 26 T CB 1.564 70.433 68.868 0.001 0.000 1.002 26 T HN 0.430 8.897 8.240 0.002 -0.226 0.532 27 K N 1.782 122.092 120.400 -0.150 0.000 2.097 27 K HA -0.356 3.685 4.320 -0.466 0.000 0.205 27 K C 2.368 178.871 176.600 -0.161 0.000 1.050 27 K CA 3.989 60.124 56.287 -0.253 0.000 0.938 27 K CB -0.169 32.235 32.500 -0.161 0.000 0.718 27 K HN 0.703 9.547 8.250 -0.082 -0.643 0.442 28 S N 0.749 116.400 115.700 -0.081 0.000 2.404 28 S HA -0.411 4.180 4.470 -0.025 -0.136 0.230 28 S C 2.275 176.845 174.600 -0.051 0.000 1.046 28 S CA 3.654 61.828 58.200 -0.042 0.000 1.135 28 S CB -0.677 62.511 63.200 -0.021 0.000 1.056 28 S HN -0.342 8.138 8.310 -0.065 -0.209 0.426 29 E N 1.834 121.998 120.200 -0.061 0.000 2.031 29 E HA -0.370 3.962 4.350 -0.029 0.000 0.193 29 E C 2.372 178.917 176.600 -0.093 0.000 0.994 29 E CA 2.821 59.188 56.400 -0.055 0.000 0.800 29 E CB -0.371 29.301 29.700 -0.046 0.000 0.752 29 E HN -0.694 7.631 8.360 -0.058 0.000 0.447 30 A N -0.575 122.128 122.820 -0.195 0.000 1.896 30 A HA -0.483 3.685 4.320 -0.252 0.000 0.220 30 A C 2.425 179.917 177.584 -0.155 0.000 1.206 30 A CA 3.146 54.982 52.037 -0.334 0.000 0.647 30 A CB -0.966 17.550 19.000 -0.806 0.000 0.828 30 A HN -0.002 8.023 8.150 -0.208 0.000 0.455 31 Q N -1.367 118.382 119.800 -0.084 0.000 2.002 31 Q HA -0.374 4.127 4.340 0.269 0.000 0.204 31 Q C 3.003 179.057 176.000 0.089 0.000 0.988 31 Q CA 3.013 58.879 55.803 0.106 0.000 0.843 31 Q CB -0.006 28.786 28.738 0.091 0.000 0.908 31 Q HN 0.586 8.635 8.270 -0.153 0.129 0.420 32 A N -0.256 122.588 122.820 0.039 0.000 1.978 32 A HA -0.203 4.145 4.320 0.047 0.000 0.220 32 A C 1.684 179.294 177.584 0.044 0.000 1.170 32 A CA 2.464 54.524 52.037 0.038 0.000 0.636 32 A CB -0.427 18.585 19.000 0.019 0.000 0.810 32 A HN -0.229 7.929 8.150 0.013 0.000 0.448 33 L N -3.743 117.502 121.223 0.036 0.000 2.191 33 L HA -0.225 4.136 4.340 0.034 0.000 0.212 33 L C 0.309 177.228 176.870 0.082 0.000 1.103 33 L CA 1.320 56.186 54.840 0.044 0.000 0.769 33 L CB 0.581 42.651 42.059 0.019 0.000 0.908 33 L HN 0.155 8.173 8.230 0.015 0.222 0.438 34 G N -3.828 105.047 108.800 0.125 0.000 2.587 34 G HA2 -0.227 3.808 3.960 0.125 0.000 0.216 34 G HA3 -0.227 3.804 3.960 0.119 0.000 0.216 34 G C -2.154 172.898 174.900 0.253 0.000 1.124 34 G CA -0.906 44.284 45.100 0.149 0.000 0.858 34 G HN -0.661 7.559 8.290 0.130 0.149 0.523 35 W N 0.501 121.821 121.300 0.034 0.000 2.313 35 W HA 0.125 4.818 4.660 0.056 0.000 0.328 35 W C -1.485 175.062 176.519 0.046 0.000 1.197 35 W CA -0.067 57.307 57.345 0.049 0.000 1.235 35 W CB 1.018 30.513 29.460 0.057 0.000 1.158 35 W HN -0.655 7.730 8.180 0.341 0.000 0.578 36 V N 6.866 126.675 119.914 -0.175 0.000 2.569 36 V HA 0.156 4.230 4.120 -0.077 0.000 0.301 36 V C -0.076 175.804 176.094 -0.357 0.000 1.044 36 V CA -1.738 60.456 62.300 -0.176 0.000 0.874 36 V CB 2.965 34.723 31.823 -0.109 0.000 1.002 36 V HN -0.246 7.791 8.190 -0.451 -0.117 0.424 37 A N 9.249 131.908 122.820 -0.268 0.000 1.865 37 A HA -0.246 3.809 4.320 -0.442 0.000 0.217 37 A C 1.148 178.548 177.584 -0.305 0.000 1.191 37 A CA 3.571 55.422 52.037 -0.310 0.000 0.623 37 A CB -0.495 18.405 19.000 -0.167 0.000 0.826 37 A HN 0.607 8.664 8.150 -0.156 0.000 0.444 38 S N -1.733 113.844 115.700 -0.206 0.000 3.361 38 S HA -0.082 4.276 4.470 -0.186 0.000 0.246 38 S C -0.331 174.158 174.600 -0.186 0.000 1.237 38 S CA 1.196 59.290 58.200 -0.176 0.000 1.240 38 S CB -1.357 61.775 63.200 -0.114 0.000 1.154 38 S HN 0.012 8.225 8.310 -0.161 0.000 0.461 39 K N 0.877 121.119 120.400 -0.263 0.000 2.804 39 K HA -0.045 4.174 4.320 -0.168 0.000 0.187 39 K C -0.248 176.180 176.600 -0.288 0.000 2.305 39 K CA 0.633 56.789 56.287 -0.217 0.000 1.426 39 K CB 0.817 33.226 32.500 -0.151 0.000 2.580 39 K HN 0.226 8.144 8.250 -0.350 0.122 0.527 40 G N 3.036 111.563 108.800 -0.455 0.000 2.351 40 G HA2 -0.423 3.006 3.960 -0.886 0.000 0.297 40 G HA3 -0.423 3.208 3.960 -0.549 0.000 0.297 40 G C -0.901 174.024 174.900 0.040 0.000 1.054 40 G CA 0.736 45.577 45.100 -0.431 0.000 1.123 40 G HN 0.514 8.381 8.290 -0.512 0.115 0.512 41 N N -2.266 116.408 118.700 -0.043 0.000 2.399 41 N HA -0.192 4.665 4.740 0.195 0.000 0.250 41 N C -1.934 173.889 175.510 0.522 0.000 1.272 41 N CA 0.003 53.190 53.050 0.227 0.000 0.928 41 N CB 1.543 40.135 38.487 0.175 0.000 1.158 41 N HN -0.632 7.559 8.380 -0.316 0.000 0.463 42 L N 0.305 121.746 121.223 0.362 0.000 1.316 42 L HA 0.091 4.591 4.340 0.266 0.000 0.075 42 L C -0.502 176.498 176.870 0.216 0.000 1.511 42 L CA 2.724 57.737 54.840 0.289 0.000 1.115 42 L CB 0.347 42.534 42.059 0.213 0.000 2.255 42 L HN 1.040 9.890 8.230 0.274 -0.456 0.443 43 A N 0.308 123.293 122.820 0.274 0.000 2.125 43 A HA -0.306 4.288 4.320 0.191 -0.159 0.219 43 A C 1.161 178.818 177.584 0.122 0.000 1.156 43 A CA 2.908 55.064 52.037 0.198 0.000 0.671 43 A CB -0.583 18.517 19.000 0.168 0.000 0.794 43 A HN -0.211 8.153 8.150 0.357 0.000 0.459 44 D N -1.977 118.500 120.400 0.129 0.000 2.107 44 D HA -0.267 4.416 4.640 0.072 0.000 0.204 44 D C 1.138 177.488 176.300 0.082 0.000 0.978 44 D CA 1.439 55.494 54.000 0.092 0.000 0.852 44 D CB -0.839 40.017 40.800 0.095 0.000 1.008 44 D HN -0.104 8.310 8.370 0.164 0.054 0.458 45 V N -5.135 114.839 119.914 0.101 0.000 3.217 45 V HA 0.048 4.207 4.120 0.065 0.000 0.264 45 V C -0.705 175.424 176.094 0.057 0.000 1.135 45 V CA 0.772 63.120 62.300 0.080 0.000 1.142 45 V CB 0.343 32.229 31.823 0.105 0.000 0.754 45 V HN -0.469 7.801 8.190 0.132 0.000 0.484 46 A N -0.986 121.871 122.820 0.062 0.000 3.300 46 A HA 0.377 4.708 4.320 0.019 0.000 0.300 46 A C -2.714 174.897 177.584 0.046 0.000 1.099 46 A CA -1.797 50.260 52.037 0.032 0.000 0.846 46 A CB 0.154 19.155 19.000 0.002 0.000 1.255 46 A HN -0.082 8.062 8.150 0.087 0.059 0.519 47 P HA -0.143 4.446 4.420 0.051 -0.139 0.262 47 P C 0.238 177.546 177.300 0.014 0.000 1.199 47 P CA 0.426 63.546 63.100 0.033 0.000 0.763 47 P CB -0.391 31.320 31.700 0.018 0.000 0.790 48 G N 3.598 112.407 108.800 0.015 0.000 2.225 48 G HA2 -0.434 3.504 3.960 -0.036 0.000 0.264 48 G HA3 -0.434 3.506 3.960 -0.033 0.000 0.264 48 G C -1.160 173.724 174.900 -0.027 0.000 1.060 48 G CA 0.568 45.657 45.100 -0.019 0.000 0.833 48 G HN 0.471 8.779 8.290 0.031 0.000 0.498 49 K N -2.735 117.675 120.400 0.018 0.000 2.439 49 K HA 0.545 4.867 4.320 -0.160 -0.098 0.260 49 K C -2.110 174.435 176.600 -0.093 0.000 1.032 49 K CA -2.347 53.892 56.287 -0.080 0.000 0.882 49 K CB 3.941 36.395 32.500 -0.077 0.000 1.420 49 K HN -0.771 7.539 8.250 0.101 0.000 0.455 50 S N -2.168 113.324 115.700 -0.346 0.000 2.618 50 S HA 0.333 4.487 4.470 -0.527 0.000 0.277 50 S C -2.223 172.138 174.600 -0.399 0.000 1.138 50 S CA -1.078 56.836 58.200 -0.476 0.000 0.844 50 S CB 3.974 66.809 63.200 -0.609 0.000 1.127 50 S HN 0.484 8.544 8.310 -0.417 0.000 0.474 51 I N 1.707 122.075 120.570 -0.337 0.000 2.416 51 I HA 0.545 4.777 4.170 -0.223 -0.196 0.288 51 I C -0.076 176.088 176.117 0.080 0.000 1.051 51 I CA -0.790 60.388 61.300 -0.204 0.000 1.375 51 I CB -0.486 37.319 38.000 -0.325 0.000 1.407 51 I HN 0.297 8.245 8.210 -0.436 0.000 0.516 52 G N 4.996 113.898 108.800 0.169 0.000 2.377 52 G HA2 0.167 4.354 3.960 0.251 0.000 0.297 52 G HA3 0.167 4.408 3.960 0.469 0.000 0.297 52 G C -1.930 173.113 174.900 0.239 0.000 1.547 52 G CA 0.452 45.735 45.100 0.305 0.000 0.833 52 G HN 0.749 8.946 8.290 0.061 0.131 0.583 53 G N 0.832 109.789 108.800 0.262 0.000 2.336 53 G HA2 -0.354 3.779 3.960 0.287 0.000 0.194 53 G HA3 -0.354 3.703 3.960 0.161 0.000 0.194 53 G C -0.998 173.991 174.900 0.148 0.000 0.999 53 G CA -0.090 45.140 45.100 0.216 0.000 0.669 53 G HN 0.414 8.908 8.290 0.339 0.000 0.482 54 D N 0.436 120.903 120.400 0.113 0.000 2.249 54 D HA -0.032 4.636 4.640 0.046 0.000 0.269 54 D C -0.976 175.356 176.300 0.054 0.000 1.220 54 D CA 0.778 54.815 54.000 0.061 0.000 1.016 54 D CB 0.864 41.684 40.800 0.034 0.000 1.133 54 D HN -0.452 7.995 8.370 0.127 0.000 0.533 55 I N -3.802 116.788 120.570 0.032 0.000 2.608 55 I HA 0.009 4.295 4.170 0.035 -0.095 0.295 55 I C -0.936 175.213 176.117 0.053 0.000 1.049 55 I CA -0.490 60.833 61.300 0.038 0.000 1.063 55 I CB 3.168 41.179 38.000 0.019 0.000 1.248 55 I HN -0.282 7.935 8.210 0.012 0.000 0.424 56 F N 8.139 128.081 119.950 -0.013 0.000 2.291 56 F HA 0.307 4.807 4.527 -0.045 0.000 0.368 56 F C 0.392 176.184 175.800 -0.013 0.000 1.085 56 F CA -1.891 56.094 58.000 -0.024 0.000 1.165 56 F CB 0.923 39.904 39.000 -0.031 0.000 1.429 56 F HN 1.149 9.444 8.300 0.232 0.144 0.503 57 S N 9.354 124.981 115.700 -0.121 0.000 3.150 57 S HA -0.345 4.153 4.470 0.047 0.000 0.252 57 S C 0.130 174.733 174.600 0.006 0.000 1.061 57 S CA -0.514 57.663 58.200 -0.038 0.000 1.201 57 S CB -2.086 61.051 63.200 -0.106 0.000 0.905 57 S HN 0.490 8.635 8.310 -0.275 0.000 0.498 58 N N 0.172 118.996 118.700 0.207 0.000 2.693 58 N HA -0.438 4.502 4.740 0.333 0.000 0.250 58 N C 0.066 175.627 175.510 0.085 0.000 1.033 58 N CA 0.860 54.015 53.050 0.176 0.000 0.747 58 N CB -0.584 37.892 38.487 -0.018 0.000 0.964 58 N HN 0.711 9.182 8.380 0.429 0.166 0.540 59 R N -2.948 117.531 120.500 -0.035 0.000 4.218 59 R HA -0.162 4.146 4.340 -0.052 0.000 0.208 59 R C -0.701 175.614 176.300 0.026 0.000 2.100 59 R CA 1.237 57.292 56.100 -0.075 0.000 1.727 59 R CB -1.774 28.399 30.300 -0.213 0.000 1.186 59 R HN 0.239 8.340 8.270 -0.248 0.020 0.645 60 E N -3.299 116.958 120.200 0.095 0.000 2.626 60 E HA 0.076 4.469 4.350 0.073 0.000 0.198 60 E C 0.081 176.701 176.600 0.033 0.000 0.943 60 E CA -0.204 56.254 56.400 0.097 0.000 1.515 60 E CB 2.655 32.476 29.700 0.201 0.000 1.677 60 E HN 0.221 8.484 8.360 0.086 0.148 0.897 61 G N 0.561 109.356 108.800 -0.008 0.000 2.249 61 G HA2 -0.385 3.540 3.960 -0.060 0.000 0.273 61 G HA3 -0.385 3.563 3.960 -0.020 0.000 0.273 61 G C 0.112 174.966 174.900 -0.076 0.000 1.036 61 G CA 1.211 46.285 45.100 -0.043 0.000 0.824 61 G HN -0.210 8.167 8.290 -0.000 -0.087 0.504 62 K N -2.314 117.999 120.400 -0.144 0.000 2.387 62 K HA 0.115 4.379 4.320 -0.093 0.000 0.203 62 K C -0.776 175.555 176.600 -0.448 0.000 1.030 62 K CA -0.112 56.063 56.287 -0.186 0.000 1.099 62 K CB 1.303 33.757 32.500 -0.078 0.000 0.863 62 K HN -0.368 7.908 8.250 -0.160 -0.122 0.529 63 L N 0.004 120.887 121.223 -0.567 0.000 2.401 63 L HA 0.384 4.100 4.340 -1.039 0.000 0.266 63 L C -2.556 174.052 176.870 -0.437 0.000 0.991 63 L CA -3.022 51.258 54.840 -0.934 0.000 0.818 63 L CB 1.347 42.314 42.059 -1.820 0.000 1.321 63 L HN -0.666 7.440 8.230 -0.411 -0.122 0.413 64 P HA 0.016 4.445 4.420 0.014 0.000 0.266 64 P C -0.636 176.779 177.300 0.193 0.000 1.215 64 P CA -0.129 63.002 63.100 0.051 0.000 0.763 64 P CB 0.401 32.178 31.700 0.129 0.000 0.806 65 G N 0.550 109.414 108.800 0.107 0.000 2.642 65 G HA2 0.151 4.233 3.960 0.204 0.000 0.291 65 G HA3 0.151 4.160 3.960 0.082 0.000 0.291 65 G C -2.215 172.734 174.900 0.083 0.000 1.345 65 G CA -1.715 43.459 45.100 0.122 0.000 1.043 65 G HN 0.158 8.481 8.290 0.055 0.000 0.528 66 K N -2.998 117.438 120.400 0.060 0.000 2.740 66 K HA 0.017 4.356 4.320 0.032 0.000 0.279 66 K C -1.324 175.291 176.600 0.025 0.000 1.038 66 K CA -0.269 56.039 56.287 0.035 0.000 0.887 66 K CB 2.331 34.848 32.500 0.027 0.000 1.411 66 K HN -0.415 7.873 8.250 0.064 0.000 0.381 67 S N 3.642 119.353 115.700 0.018 0.000 3.988 67 S HA 0.007 4.485 4.470 0.014 0.000 0.180 67 S C -0.255 174.350 174.600 0.008 0.000 1.242 67 S CA 0.822 59.029 58.200 0.012 0.000 0.947 67 S CB -1.739 61.466 63.200 0.010 0.000 1.519 67 S HN 0.596 8.916 8.310 0.017 0.000 0.439 68 G N 1.387 110.191 108.800 0.007 0.000 2.409 68 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.231 68 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.231 68 G C -2.633 172.260 174.900 -0.012 0.000 3.185 68 G CA 0.191 45.291 45.100 -0.001 0.000 0.941 68 G HN 0.734 8.950 8.290 0.012 0.082 0.556 69 R N 2.151 122.642 120.500 -0.016 0.000 2.774 69 R HA 0.329 4.629 4.340 -0.067 0.000 0.279 69 R C -3.171 173.097 176.300 -0.054 0.000 1.022 69 R CA -0.720 55.347 56.100 -0.054 0.000 0.855 69 R CB 2.839 33.100 30.300 -0.066 0.000 1.279 69 R HN -0.156 8.112 8.270 -0.003 0.000 0.485 70 T N 1.996 116.471 114.554 -0.133 0.000 2.883 70 T HA 0.408 4.765 4.350 0.013 0.000 0.301 70 T C -2.751 171.809 174.700 -0.234 0.000 1.158 70 T CA -0.525 61.524 62.100 -0.085 0.000 1.007 70 T CB 3.200 72.038 68.868 -0.051 0.000 1.186 70 T HN 0.933 9.045 8.240 -0.215 0.000 0.499 71 W N 0.788 122.039 121.300 -0.081 0.000 2.785 71 W HA 0.355 5.012 4.660 -0.196 -0.115 0.333 71 W C -1.206 175.204 176.519 -0.183 0.000 1.062 71 W CA -0.801 56.456 57.345 -0.148 0.000 1.233 71 W CB 3.870 33.263 29.460 -0.113 0.000 1.413 71 W HN 0.396 8.678 8.180 0.169 0.000 0.489 72 R N 0.979 121.389 120.500 -0.151 0.000 2.795 72 R HA 0.475 4.840 4.340 -0.083 -0.075 0.275 72 R C -2.209 173.687 176.300 -0.674 0.000 0.981 72 R CA -1.312 54.535 56.100 -0.422 0.000 0.917 72 R CB 4.442 34.365 30.300 -0.628 0.000 1.202 72 R HN 0.692 8.811 8.270 -0.251 0.000 0.469 73 E N 0.507 120.619 120.200 -0.146 0.000 2.299 73 E HA 0.961 5.568 4.350 0.180 -0.150 0.260 73 E C -1.384 175.495 176.600 0.465 0.000 0.944 73 E CA -2.210 54.317 56.400 0.211 0.000 0.815 73 E CB 3.693 33.661 29.700 0.446 0.000 1.252 73 E HN 0.230 8.600 8.360 0.015 0.000 0.418 74 A N -1.469 121.634 122.820 0.472 0.000 2.547 74 A HA 0.250 4.878 4.320 0.338 -0.106 0.298 74 A C -2.363 175.404 177.584 0.304 0.000 1.062 74 A CA -0.239 52.000 52.037 0.337 0.000 0.748 74 A CB 3.344 22.364 19.000 0.033 0.000 1.288 74 A HN 0.156 8.566 8.150 0.433 0.000 0.396 75 D N 3.061 123.666 120.400 0.342 0.000 2.419 75 D HA 0.043 4.765 4.640 0.136 0.000 0.236 75 D C -0.731 175.743 176.300 0.290 0.000 1.165 75 D CA 2.407 56.538 54.000 0.219 0.000 0.882 75 D CB 1.342 42.174 40.800 0.053 0.000 1.201 75 D HN 0.597 9.072 8.370 0.365 0.113 0.443 76 I N -0.409 120.276 120.570 0.191 0.000 2.686 76 I HA 0.327 4.754 4.170 0.278 -0.091 0.295 76 I C -1.146 175.079 176.117 0.181 0.000 1.114 76 I CA -2.432 58.999 61.300 0.219 0.000 1.038 76 I CB 2.861 40.991 38.000 0.218 0.000 1.238 76 I HN -0.423 7.862 8.210 0.124 0.000 0.420 77 N N 2.243 121.046 118.700 0.171 0.000 2.648 77 N HA -0.445 4.347 4.740 0.086 0.000 0.265 77 N C -2.247 173.355 175.510 0.154 0.000 1.100 77 N CA 1.543 54.669 53.050 0.126 0.000 0.715 77 N CB -1.078 37.481 38.487 0.120 0.000 0.881 77 N HN 0.915 9.288 8.380 0.171 0.110 0.548 78 Y N -0.506 119.789 120.300 -0.008 0.000 2.602 78 Y HA 0.149 4.697 4.550 -0.004 0.000 0.342 78 Y C -1.995 173.883 175.900 -0.036 0.000 1.029 78 Y CA -0.539 57.547 58.100 -0.025 0.000 1.080 78 Y CB 3.267 41.693 38.460 -0.057 0.000 1.284 78 Y HN -0.502 7.867 8.280 0.149 0.000 0.485 79 T N 0.572 114.335 114.554 -1.319 0.000 3.482 79 T HA 0.032 4.066 4.350 -0.528 0.000 0.195 79 T C -1.608 172.432 174.700 -1.100 0.000 0.940 79 T CA -0.013 61.574 62.100 -0.855 0.000 1.044 79 T CB 1.128 69.742 68.868 -0.423 0.000 1.209 79 T HN 0.126 7.145 8.240 -2.036 0.000 0.318 80 S N 1.482 116.683 115.700 -0.833 0.000 2.680 80 S HA 0.092 4.465 4.470 -0.162 0.000 0.262 80 S C -1.210 173.381 174.600 -0.015 0.000 1.138 80 S CA -0.446 57.573 58.200 -0.302 0.000 1.072 80 S CB 0.401 63.526 63.200 -0.126 0.000 1.097 80 S HN -0.389 7.527 8.310 -0.656 0.000 0.468 81 G N 6.343 115.355 108.800 0.354 0.000 2.033 81 G HA2 -0.070 4.048 3.960 0.262 0.000 0.088 81 G HA3 -0.070 4.069 3.960 0.297 0.000 0.088 81 G C -2.485 172.753 174.900 0.564 0.000 0.790 81 G CA 1.075 46.401 45.100 0.376 0.000 1.131 81 G HN 0.872 9.609 8.290 0.745 0.000 0.361 82 F N -0.050 120.134 119.950 0.390 0.000 2.980 82 F HA 0.465 5.092 4.527 0.165 0.000 0.335 82 F C -1.561 174.335 175.800 0.160 0.000 1.210 82 F CA -1.950 56.174 58.000 0.207 0.000 0.986 82 F CB 3.035 42.107 39.000 0.119 0.000 1.469 82 F HN -0.146 8.521 8.300 0.613 0.000 0.519 83 R N -1.112 118.940 120.500 -0.747 0.000 3.066 83 R HA 0.088 4.387 4.340 -0.292 -0.134 0.220 83 R C -0.737 175.611 176.300 0.080 0.000 1.122 83 R CA 0.580 56.480 56.100 -0.334 0.000 1.083 83 R CB 0.863 30.911 30.300 -0.420 0.000 0.947 83 R HN 0.173 6.867 8.270 -2.627 0.000 0.495 84 N N -3.474 115.273 118.700 0.077 0.000 3.593 84 N HA 0.027 4.862 4.740 0.158 0.000 0.357 84 N C -1.403 174.133 175.510 0.042 0.000 1.518 84 N CA -0.353 52.761 53.050 0.108 0.000 0.823 84 N CB 0.707 39.256 38.487 0.104 0.000 2.346 84 N HN 0.004 8.396 8.380 0.020 0.000 0.521 85 S N -2.476 113.223 115.700 -0.001 0.000 2.535 85 S HA -0.019 4.394 4.470 -0.095 0.000 0.214 85 S C 0.015 174.515 174.600 -0.168 0.000 0.980 85 S CA 0.323 58.473 58.200 -0.083 0.000 0.907 85 S CB 0.786 63.949 63.200 -0.061 0.000 0.790 85 S HN 0.017 8.338 8.310 0.017 0.000 0.510 86 D N 3.259 123.598 120.400 -0.102 0.000 2.316 86 D HA 0.185 4.889 4.640 -0.166 -0.164 0.245 86 D C -1.439 174.795 176.300 -0.110 0.000 1.171 86 D CA 0.651 54.588 54.000 -0.104 0.000 0.856 86 D CB 0.877 41.678 40.800 0.000 0.000 1.090 86 D HN -0.547 7.970 8.370 -0.039 -0.171 0.476 87 R N 2.872 123.258 120.500 -0.191 0.000 2.740 87 R HA 0.491 4.948 4.340 0.012 -0.110 0.273 87 R C -2.203 174.104 176.300 0.012 0.000 0.998 87 R CA -2.137 53.898 56.100 -0.109 0.000 0.900 87 R CB 4.858 34.952 30.300 -0.343 0.000 1.223 87 R HN -0.302 7.808 8.270 -0.266 0.000 0.466 88 I N 1.534 122.206 120.570 0.171 0.000 2.474 88 I HA 0.523 4.962 4.170 0.261 -0.112 0.294 88 I C -2.982 173.394 176.117 0.431 0.000 1.005 88 I CA -2.189 59.277 61.300 0.276 0.000 1.113 88 I CB 3.619 41.756 38.000 0.228 0.000 1.289 88 I HN 0.559 8.888 8.210 0.197 0.000 0.436 89 L N 7.459 128.966 121.223 0.472 0.000 2.305 89 L HA 0.638 5.302 4.340 0.278 -0.157 0.284 89 L C -1.349 175.909 176.870 0.647 0.000 1.013 89 L CA -2.194 52.884 54.840 0.396 0.000 0.819 89 L CB 1.772 43.811 42.059 -0.034 0.000 1.227 89 L HN 1.232 9.626 8.230 0.482 0.126 0.417 90 Y N 0.795 121.298 120.300 0.337 0.000 2.341 90 Y HA 0.936 5.728 4.550 0.099 -0.183 0.338 90 Y C -0.963 174.757 175.900 -0.301 0.000 0.965 90 Y CA -4.121 54.020 58.100 0.068 0.000 1.108 90 Y CB 0.753 39.181 38.460 -0.054 0.000 1.180 90 Y HN 0.773 8.850 8.280 -0.339 0.000 0.458 91 S N 2.756 117.924 115.700 -0.886 0.000 2.646 91 S HA 0.584 3.941 4.470 -2.040 -0.111 0.276 91 S C 1.925 176.120 174.600 -0.674 0.000 1.222 91 S CA -2.205 55.015 58.200 -1.632 0.000 1.014 91 S CB 2.596 64.504 63.200 -2.153 0.000 0.991 91 S HN 0.653 8.525 8.310 -0.547 0.109 0.533 92 S N 2.375 117.728 115.700 -0.577 0.000 2.447 92 S HA -0.180 4.214 4.470 -0.128 0.000 0.233 92 S C 0.528 175.053 174.600 -0.125 0.000 1.006 92 S CA 2.723 60.785 58.200 -0.230 0.000 0.957 92 S CB 0.026 63.119 63.200 -0.178 0.000 0.773 92 S HN 0.771 8.608 8.310 -0.789 0.000 0.507 93 D N -0.242 120.039 120.400 -0.199 0.000 2.324 93 D HA -0.108 4.530 4.640 -0.005 0.000 0.235 93 D C -0.231 176.152 176.300 0.138 0.000 1.095 93 D CA -0.090 53.886 54.000 -0.039 0.000 0.871 93 D CB -0.721 40.041 40.800 -0.063 0.000 0.906 93 D HN -0.679 7.408 8.370 -0.403 0.042 0.522 94 W N -3.246 117.957 121.300 -0.163 0.000 3.294 94 W HA -0.522 4.074 4.660 -0.106 0.000 0.333 94 W C -2.047 174.442 176.519 -0.049 0.000 1.285 94 W CA 1.808 59.094 57.345 -0.099 0.000 0.650 94 W CB -2.531 26.890 29.460 -0.065 0.000 2.374 94 W HN -0.372 7.609 8.180 0.004 0.202 1.248 95 L N -0.139 121.073 121.223 -0.019 0.000 2.309 95 L HA 0.291 4.731 4.340 0.167 0.000 0.282 95 L C -1.049 175.935 176.870 0.189 0.000 1.036 95 L CA -1.062 53.853 54.840 0.125 0.000 0.806 95 L CB 1.566 43.768 42.059 0.238 0.000 1.220 95 L HN 0.138 8.267 8.230 -0.167 0.000 0.429 96 I N 1.358 122.087 120.570 0.264 0.000 2.355 96 I HA 0.426 4.909 4.170 0.322 -0.120 0.288 96 I C -1.078 175.283 176.117 0.406 0.000 0.999 96 I CA -2.507 58.963 61.300 0.283 0.000 1.163 96 I CB 0.019 38.062 38.000 0.070 0.000 1.316 96 I HN 0.360 8.581 8.210 0.200 0.109 0.454 97 Y N 7.897 128.336 120.300 0.231 0.000 2.429 97 Y HA 0.240 4.867 4.550 0.129 0.000 0.342 97 Y C -1.903 174.168 175.900 0.285 0.000 1.004 97 Y CA -1.483 56.712 58.100 0.159 0.000 1.075 97 Y CB 3.922 42.295 38.460 -0.144 0.000 1.214 97 Y HN 1.413 9.974 8.280 0.664 0.117 0.455 98 K N 2.831 123.447 120.400 0.360 0.000 2.426 98 K HA 0.853 5.445 4.320 0.237 -0.130 0.251 98 K C -1.694 174.861 176.600 -0.075 0.000 0.941 98 K CA -1.959 54.425 56.287 0.162 0.000 0.808 98 K CB 4.253 36.685 32.500 -0.114 0.000 1.265 98 K HN 1.027 9.418 8.250 0.236 0.000 0.432 99 T N 1.917 116.210 114.554 -0.436 0.000 2.888 99 T HA 0.446 4.396 4.350 -0.666 0.000 0.288 99 T C -0.643 173.783 174.700 -0.457 0.000 1.063 99 T CA -2.549 59.091 62.100 -0.767 0.000 1.010 99 T CB 2.098 70.091 68.868 -1.459 0.000 1.214 99 T HN 0.707 8.769 8.240 -0.295 0.000 0.533 100 T N -3.130 111.193 114.554 -0.386 0.000 3.252 100 T HA 0.516 4.935 4.350 -0.229 -0.206 0.295 100 T C -0.611 173.969 174.700 -0.201 0.000 0.897 100 T CA -0.338 61.614 62.100 -0.247 0.000 0.905 100 T CB 1.444 70.200 68.868 -0.186 0.000 1.202 100 T HN 0.687 8.679 8.240 -0.414 0.000 0.592 101 D N 1.628 121.891 120.400 -0.229 0.000 2.501 101 D HA 0.097 4.678 4.640 -0.099 0.000 0.224 101 D C -0.408 175.813 176.300 -0.132 0.000 1.202 101 D CA -1.816 52.100 54.000 -0.139 0.000 0.829 101 D CB -0.606 40.131 40.800 -0.104 0.000 1.023 101 D HN -0.577 7.607 8.370 -0.311 0.000 0.499 102 A N -1.686 120.984 122.820 -0.250 0.000 2.874 102 A HA -0.363 3.634 4.320 -0.538 0.000 0.286 102 A C -1.100 176.401 177.584 -0.138 0.000 1.410 102 A CA 0.757 52.636 52.037 -0.263 0.000 0.730 102 A CB -2.409 16.610 19.000 0.032 0.000 1.077 102 A HN -0.255 7.615 8.150 -0.331 0.081 0.439 103 Y N -7.519 112.665 120.300 -0.193 0.000 4.782 103 Y HA -0.698 3.613 4.550 -0.398 0.000 0.273 103 Y C 1.028 176.876 175.900 -0.088 0.000 0.984 103 Y CA 2.463 60.471 58.100 -0.152 0.000 1.897 103 Y CB -2.546 35.989 38.460 0.125 0.000 1.230 103 Y HN -0.351 7.413 8.280 -0.860 0.000 0.470 104 Q N -2.210 117.604 119.800 0.023 0.000 1.927 104 Q HA -0.308 4.086 4.340 0.091 0.000 0.210 104 Q C 0.596 176.604 176.000 0.012 0.000 1.001 104 Q CA 3.043 58.867 55.803 0.034 0.000 0.862 104 Q CB 0.177 28.914 28.738 -0.002 0.000 0.934 104 Q HN 0.215 8.372 8.270 -0.025 0.098 0.420 105 T N -3.892 110.617 114.554 -0.076 0.000 2.880 105 T HA 0.100 4.479 4.350 0.048 0.000 0.279 105 T C -1.362 173.279 174.700 -0.098 0.000 0.990 105 T CA -1.042 61.038 62.100 -0.033 0.000 0.938 105 T CB 2.157 70.995 68.868 -0.050 0.000 1.206 105 T HN -0.267 8.473 8.240 -0.135 -0.580 0.573 106 F N -1.268 118.657 119.950 -0.043 0.000 2.654 106 F HA 0.337 4.940 4.527 -0.072 -0.119 0.314 106 F C -1.126 174.637 175.800 -0.061 0.000 1.116 106 F CA -0.142 57.829 58.000 -0.048 0.000 1.017 106 F CB 4.123 43.112 39.000 -0.018 0.000 1.285 106 F HN 0.064 8.431 8.300 0.112 0.000 0.448 107 T N 6.156 120.818 114.554 0.181 0.000 2.861 107 T HA 0.424 4.763 4.350 -0.018 0.000 0.287 107 T C -2.000 172.622 174.700 -0.130 0.000 1.003 107 T CA -0.773 61.322 62.100 -0.008 0.000 0.977 107 T CB 2.902 71.727 68.868 -0.072 0.000 0.996 107 T HN 0.987 9.351 8.240 0.207 0.000 0.448 108 K N 7.474 127.676 120.400 -0.330 0.000 2.174 108 K HA 0.080 3.946 4.320 -0.757 0.000 0.275 108 K C -0.562 175.879 176.600 -0.264 0.000 1.015 108 K CA -0.052 55.890 56.287 -0.575 0.000 0.933 108 K CB 0.658 32.694 32.500 -0.774 0.000 1.025 108 K HN 0.428 8.521 8.250 -0.262 0.000 0.463 109 I N 0.333 120.793 120.570 -0.183 0.000 3.883 109 I HA 0.276 4.397 4.170 -0.081 0.000 0.305 109 I C 0.190 176.284 176.117 -0.039 0.000 1.247 109 I CA 0.340 61.593 61.300 -0.078 0.000 1.350 109 I CB 1.857 39.841 38.000 -0.027 0.000 1.194 109 I HN 0.324 8.419 8.210 -0.193 0.000 0.441 110 R N 0.000 120.479 120.500 -0.036 0.000 2.786 110 R HA 0.000 4.343 4.340 0.005 0.000 0.208 110 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 110 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 110 R HN 0.000 8.240 8.270 -0.051 0.000 0.535